# ic001008c.cif data_global _audit_creation_method Xtal3.6 _audit_creation_date 99-06-04 _audit_update_record ? #============================================================================== # (Publishing Staff Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 1. SUBMISSION DETAILS #---------------------- _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Department of Chemistry University of Western Australia Nedlands Western Australia 6907 Australia ; _publ_contact_author_email bws@crystal.uwa.edu.au _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 _publ_contact_letter ; ? #<< contact letter ; _publ_requested_journal 'Inorg.Chem.' _publ_requested_category ? _publ_section_title ; ? #<< paper title text ; _publ_section_title_footnote ; ? #<< paper footnote text ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Skelton, Brian W.' . ; Crystallography Centre, University of Western Australia, Nedlands, WA 6907 Australia. ; _publ_section_synopsis ; ? #<< synopsis if FI,CI,CM,CO papers ; _publ_section_abstract ; ? #<< abstract text ; _publ_section_comment ; ? #<< scientific commentary text ; _publ_section_exptl_prep ; ? #<< material & crystal preparation text ; _publ_section_exptl_refinement ; ? #<< crystallographic methods used ; _publ_section_acknowledgements ; ? #<< acknowledgements text ; _publ_section_references ; Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_s4as # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C40 H48 O4 S4' _chemical_formula_moiety ? _chemical_formula_weight 721.08 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P_1_21/c_1 _symmetry_space_group_name_Hall -p_2ybc loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,1/2-z -x,-y,-z +x,1/2-y,1/2+z _cell_length_a 9.4579(8) _cell_length_b 31.247(3) _cell_length_c 13.7720(18) _cell_angle_alpha 90.00000 _cell_angle_beta 108.497(2) _cell_angle_gamma 90.00000 _cell_volume 3859.8(7) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.241 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2 _cell_measurement_theta_max 26 _cell_measurement_temperature 153 _exptl_absorpt_coefficient_mu .285 _exptl_crystal_description cuboid _exptl_crystal_size_max .22 _exptl_crystal_size_mid .21 _exptl_crystal_size_min .20 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 42367 _reflns_number_total 9824 _reflns_Friedel_coverage 0 _reflns_number_gt 7347 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.3 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .064 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 42 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .045 _refine_ls_wR_factor_ref .055 _refine_ls_goodness_of_fit_ref 1.492 _refine_ls_number_reflns 7347 _refine_ls_number_parameters 704 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment refall _refine_ls_shift/su_max .03 _refine_diff_density_min -.332 _refine_diff_density_max .598 _refine_ls_extinction_method ? _refine_ls_extinction_coef .00000 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 160 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 192 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 16 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 16 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O11 .2890(2) .12669(6) .79161(15) .0289(9) Uani ? ? 1.00000 ? ? C11 .1570(2) .10854(7) .73717(16) .0208(10) Uani ? ? 1.00000 ? ? C12 .1442(2) .06407(7) .72478(16) .0217(10) Uani ? ? 1.00000 ? ? C13 .0098(3) .04627(8) .66559(17) .0232(10) Uani ? ? 1.00000 ? ? C14 -.1159(2) .07160(7) .61855(17) .0234(10) Uani ? ? 1.00000 ? ? C141 -.2612(2) .05042(8) .55149(18) .0265(11) Uani ? ? 1.00000 ? ? C142 -.2304(3) .02504(10) .4651(2) .0369(13) Uani ? ? 1.00000 ? ? C143 -.3183(3) .02016(10) .6185(2) .0345(13) Uani ? ? 1.00000 ? ? C144 -.3819(3) .08345(10) .5035(3) .0414(14) Uani ? ? 1.00000 ? ? C15 -.1011(2) .11531(8) .63353(17) .0233(10) Uani ? ? 1.00000 ? ? C16 .0319(2) .13432(7) .69159(16) .0214(10) Uani ? ? 1.00000 ? ? S1 .04647(7) .190980(19) .69739(4) .0262(3) Uani ? ? 1.00000 ? ? O21 .43070(18) .08200(6) .96858(15) .0261(8) Uani ? ? 1.00000 ? ? C21 .3653(2) .04492(7) .98337(17) .0218(10) Uani ? ? 1.00000 ? ? C22 .3666(2) .03307(7) 1.08192(17) .0223(10) Uani ? ? 1.00000 ? ? C23 .3019(2) -.00558(8) 1.09537(19) .0248(11) Uani ? ? 1.00000 ? ? C24 .2352(2) -.03348(7) 1.01488(18) .0238(10) Uani ? ? 1.00000 ? ? C241 .1635(3) -.07566(8) 1.0336(2) .0290(11) Uani ? ? 1.00000 ? ? C242 .2721(4) -.10078(11) 1.1213(3) .0494(17) Uani ? ? 1.00000 ? ? C243 .0265(4) -.06466(13) 1.0663(4) .066(2) Uani ? ? 1.00000 ? ? C244 .1181(6) -.10404(13) .9407(3) .066(2) Uani ? ? 1.00000 ? ? C25 .2348(2) -.02069(8) .91743(18) .0240(10) Uani ? ? 1.00000 ? ? C26 .2972(2) .01785(7) .90100(17) .0221(10) Uani ? ? 1.00000 ? ? S2 .30351(6) .03054(2) .77612(4) .0249(3) Uani ? ? 1.00000 ? ? O31 .4127(2) .14994(7) 1.08143(14) .0287(9) Uani ? ? 1.00000 ? ? C31 .3406(2) .14439(7) 1.15144(17) .0229(10) Uani ? ? 1.00000 ? ? C32 .2575(2) .17839(7) 1.17250(18) .0244(10) Uani ? ? 1.00000 ? ? C33 .1926(3) .17436(8) 1.24921(18) .0277(11) Uani ? ? 1.00000 ? ? C34 .2039(3) .13666(8) 1.30601(18) .0279(11) Uani ? ? 1.00000 ? ? C341 .1392(3) .13477(9) 1.3952(2) .0400(14) Uani ? ? 1.00000 ? ? C342 .2374(6) .16425(13) 1.4809(3) .065(2) Uani ? ? 1.00000 ? ? C343 -.0184(5) .15224(17) 1.3624(4) .073(3) Uani ? ? 1.00000 ? ? C344 .1456(4) .08997(11) 1.4397(3) .0482(17) Uani ? ? 1.00000 ? ? C35 .2804(3) .10263(8) 1.28018(18) .0254(11) Uani ? ? 1.00000 ? ? C36 .3496(2) .10598(7) 1.20469(17) .0232(10) Uani ? ? 1.00000 ? ? S3 .46942(6) .063602(19) 1.19155(4) .0246(3) Uani ? ? 1.00000 ? ? O41 .2670(2) .19657(6) .90727(18) .0282(9) Uani ? ? 1.00000 ? ? C41 .1255(2) .20669(7) .90436(17) .0222(10) Uani ? ? 1.00000 ? ? C42 .0078(2) .20425(7) .81257(17) .0231(10) Uani ? ? 1.00000 ? ? C43 -.1362(3) .21512(7) .81023(19) .0259(10) Uani ? ? 1.00000 ? ? C44 -.1689(2) .22799(7) .8977(2) .0266(11) Uani ? ? 1.00000 ? ? C441 -.3270(3) .24109(8) .8953(2) .0359(13) Uani ? ? 1.00000 ? ? C442 -.3512(16) .2894(5) .855(2) .091(10) Uani ? ? .50000 ? ? C442' -.3296(15) .2884(4) .9136(10) .049(5) Uani ? ? .50000 ? ? C443 -.445(3) .2147(6) .803(2) .045(7) Uani ? ? .50000 ? ? C443' -.445(3) .2274(6) .8093(18) .038(6) Uani ? ? .50000 ? ? C444 -.358(2) .2362(6) .9907(15) .066(8) Uani ? ? .50000 ? ? C444' -.356(2) .2187(3) .9922(15) .038(5) Uani ? ? .50000 ? ? C45 -.0487(3) .23041(7) .9884(2) .0249(10) Uani ? ? 1.00000 ? ? C46 .0965(2) .22030(7) .99307(18) .0233(10) Uani ? ? 1.00000 ? ? S4 .24749(6) .228313(18) 1.10816(5) .0259(3) Uani ? ? 1.00000 ? ? H13 .004(3) .0169(8) .6588(18) .024(6) Uiso ? ? 1.00000 ? ? H142a -.324(3) .0102(9) .419(2) .042(8) Uiso ? ? 1.00000 ? ? H142b -.151(3) .0017(9) .493(2) .044(8) Uiso ? ? 1.00000 ? ? H142c -.201(3) .0458(10) .423(2) .042(8) Uiso ? ? 1.00000 ? ? H143a -.405(3) .0024(9) .577(2) .041(8) Uiso ? ? 1.00000 ? ? H143b -.360(3) .0393(10) .665(2) .049(9) Uiso ? ? 1.00000 ? ? H143c -.242(3) -.0016(10) .658(2) .047(9) Uiso ? ? 1.00000 ? ? H144a -.471(4) .0699(10) .459(3) .055(9) Uiso ? ? 1.00000 ? ? H144b -.355(3) .1053(10) .456(2) .045(8) Uiso ? ? 1.00000 ? ? H144c -.407(3) .1005(10) .556(2) .047(9) Uiso ? ? 1.00000 ? ? H15 -.189(3) .1350(8) .6033(18) .024(6) Uiso ? ? 1.00000 ? ? H23 .311(3) -.0126(8) 1.165(2) .024(6) Uiso ? ? 1.00000 ? ? H242a .221(4) -.1287(12) 1.137(3) .064(10) Uiso ? ? 1.00000 ? ? H242b .286(5) -.0866(14) 1.179(4) .094(15) Uiso ? ? 1.00000 ? ? H242c .367(6) -.1105(15) 1.093(4) .123(17) Uiso ? ? 1.00000 ? ? H243a -.029(5) -.0971(14) 1.078(3) .099(14) Uiso ? ? 1.00000 ? ? H243b -.045(3) -.0571(11) .999(2) .063(11) Uiso ? ? 1.00000 ? ? H243c .054(8) -.048(3) 1.124(6) .20(3) Uiso ? ? 1.00000 ? ? H244a .079(5) -.1360(15) .954(3) .100(14) Uiso ? ? 1.00000 ? ? H244b .212(4) -.1132(10) .934(2) .045(9) Uiso ? ? 1.00000 ? ? H244c .030(6) -.0902(16) .875(4) .120(17) Uiso ? ? 1.00000 ? ? H25 .189(3) -.0381(8) .860(2) .030(7) Uiso ? ? 1.00000 ? ? H33 .144(3) .1996(9) 1.263(2) .031(7) Uiso ? ? 1.00000 ? ? H343a -.051(5) .1529(15) 1.427(4) .108(15) Uiso ? ? 1.00000 ? ? H343b -.073(3) .1294(8) 1.314(2) .015(6) Uiso ? ? 1.00000 ? ? H343c -.019(5) .1877(16) 1.344(3) .104(15) Uiso ? ? 1.00000 ? ? H344a .093(4) .0908(11) 1.490(3) .064(10) Uiso ? ? 1.00000 ? ? H344b .256(4) .0795(10) 1.470(2) .054(9) Uiso ? ? 1.00000 ? ? H344c .085(4) .0700(11) 1.382(3) .063(10) Uiso ? ? 1.00000 ? ? H342a .196(4) .1671(12) 1.537(3) .081(12) Uiso ? ? 1.00000 ? ? H342b .237(5) .1976(16) 1.459(3) .105(15) Uiso ? ? 1.00000 ? ? H342c .350(6) .1536(16) 1.507(4) .13(2) Uiso ? ? 1.00000 ? ? H35 .291(3) .0767(8) 1.315(2) .024(6) Uiso ? ? 1.00000 ? ? H43 -.210(3) .2141(8) .749(2) .023(6) Uiso ? ? 1.00000 ? ? H443a -.555(9) .222(3) .793(6) .04(2) Uiso ? ? .50000 ? ? H443b -.434(5) .1895(17) .832(4) .007(12) Uiso ? ? .50000 ? ? H443c -.440(7) .226(3) .730(6) .04(2) Uiso ? ? .50000 ? ? H443'a -.540(8) .236(2) .818(5) .03(2) Uiso ? ? .50000 ? ? H443'b -.441(5) .1959(18) .778(4) .004(14) Uiso ? ? .50000 ? ? H443'c -.420(12) .249(4) .752(10) .12(4) Uiso ? ? .50000 ? ? H442a -.454(8) .296(2) .847(6) .06(2) Uiso ? ? .50000 ? ? H442b -.342(9) .290(3) .787(6) .05(3) Uiso ? ? .50000 ? ? H442c -.277(6) .305(2) .912(6) .021(15) Uiso ? ? .50000 ? ? H442'a -.441(6) .2982(16) .910(4) .020(13) Uiso ? ? .50000 ? ? H442'b -.304(7) .306(2) .846(6) .023(15) Uiso ? ? .50000 ? ? H442'c -.265(6) .2977(17) .980(4) .024(14) Uiso ? ? .50000 ? ? H444a -.460(9) .248(3) .987(6) .07(3) Uiso ? ? .50000 ? ? H444b -.292(9) .259(3) 1.035(7) .06(2) Uiso ? ? .50000 ? ? H444c -.304(13) .203(4) 1.062(10) .13(4) Uiso ? ? .50000 ? ? H444'a -.467(7) .226(2) .993(5) .036(17) Uiso ? ? .50000 ? ? H444'b -.290(7) .230(3) 1.056(5) .035(16) Uiso ? ? .50000 ? ? H444'c -.362(6) .191(2) .989(4) .024(15) Uiso ? ? .50000 ? ? H45 -.062(3) .2387(9) 1.048(2) .036(8) Uiso ? ? 1.00000 ? ? H11a .278(6) .162(2) .820(4) .043(16) Uiso ? ? .50000 ? ? H11b .332(5) .1139(15) .824(4) .005(13) Uiso ? ? .50000 ? ? H21a .405(6) .0900(16) .912(4) .021(14) Uiso ? ? .50000 ? ? H21b .439(6) .104(2) 1.010(5) .033(15) Uiso ? ? .50000 ? ? H31a .438(5) .1322(18) 1.066(4) .010(14) Uiso ? ? .50000 ? ? H31b .388(5) .1744(18) 1.048(4) .023(13) Uiso ? ? .50000 ? ? H41a .305(6) .1918(19) .955(5) .022(17) Uiso ? ? .50000 ? ? H41b .263(12) .202(4) .844(10) .15(5) Uiso ? ? .50000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O11 .0236(9) .0289(11) .0299(10) -.0029(8) .0024(8) .0017(8) C11 .0218(10) .0259(12) .0159(10) -.0010(9) .0076(8) .0019(8) C12 .0223(10) .0266(12) .0169(10) .0032(9) .0074(8) .0013(9) C13 .0285(12) .0223(12) .0189(11) -.0000(9) .0076(9) -.0004(9) C14 .0249(11) .0273(12) .0187(11) -.0011(9) .0078(9) -.0007(9) C141 .0249(11) .0285(13) .0234(12) -.0032(9) .0040(9) -.0010(10) C142 .0360(15) .0471(17) .0267(14) -.0088(13) .0089(11) -.0088(12) C143 .0321(14) .0414(16) .0288(13) -.0108(12) .0079(11) -.0014(12) C144 .0291(14) .0383(16) .0443(17) -.0001(12) -.0060(13) -.0010(14) C15 .0226(11) .0271(12) .0201(11) .0016(9) .0064(9) .0018(9) C16 .0258(11) .0201(11) .0183(11) -.0014(9) .0072(9) .0013(9) S1 .0336(3) .0210(3) .0227(3) -.0012(2) .0072(2) .0043(2) O21 .0295(9) .0247(9) .0247(10) .0002(7) .0095(7) .0005(8) C21 .0200(10) .0225(11) .0234(11) .0057(8) .0077(9) .0007(9) C22 .0226(10) .0234(12) .0203(11) .0075(9) .0061(9) -.0014(9) C23 .0246(11) .0267(12) .0244(12) .0083(9) .0096(9) .0040(9) C24 .0213(10) .0233(12) .0281(12) .0047(9) .0096(9) .0020(9) C241 .0265(12) .0259(13) .0362(14) .0009(9) .0122(10) .0033(10) C242 .057(2) .0309(17) .054(2) -.0041(14) .0081(16) .0140(15) C243 .0426(19) .055(2) .114(4) .0073(16) .045(2) .024(2) C244 .099(3) .048(2) .053(2) -.035(2) .025(2) -.0094(17) C25 .0214(11) .0252(12) .0243(12) .0058(9) .0056(9) -.0021(10) C26 .0224(10) .0244(12) .0198(11) .0077(8) .0071(9) .0004(9) S2 .0273(3) .0282(3) .0202(3) .0075(2) .0089(2) -.0001(2) O31 .0336(10) .0262(11) .0310(10) .0044(8) .0168(8) .0011(8) C31 .0219(10) .0250(12) .0208(11) .0024(9) .0053(9) -.0025(9) C32 .0246(11) .0212(11) .0245(12) .0024(9) .0037(9) -.0019(9) C33 .0284(12) .0267(13) .0275(13) .0067(10) .0080(10) -.0040(10) C34 .0302(12) .0293(13) .0248(12) .0053(10) .0098(10) -.0021(10) C341 .0522(17) .0393(16) .0383(15) .0167(13) .0281(13) .0035(12) C342 .107(3) .057(2) .045(2) -.002(2) .045(2) -.0109(17) C343 .068(3) .094(3) .077(3) .036(2) .051(2) .021(3) C344 .062(2) .0471(19) .051(2) .0100(16) .0400(18) .0074(15) C35 .0261(11) .0262(13) .0229(12) .0034(9) .0063(9) .0001(10) C36 .0213(10) .0240(12) .0217(11) .0059(8) .0033(9) -.0023(9) S3 .0248(3) .0261(3) .0207(3) .0085(2) .0039(2) -.0012(2) O41 .0207(8) .0350(11) .0275(11) .0009(7) .0055(8) .0002(9) C41 .0224(10) .0178(11) .0256(12) -.0008(8) .0061(9) .0011(9) C42 .0262(11) .0178(11) .0227(11) -.0017(8) .0041(9) .0024(9) C43 .0230(11) .0211(12) .0277(13) -.0012(9) -.0004(10) .0004(10) C44 .0220(11) .0201(11) .0360(14) -.0011(9) .0066(10) -.0006(10) C441 .0217(12) .0318(14) .0528(18) -.0004(10) .0099(11) -.0034(12) C442 .032(6) .041(6) .20(2) .013(4) .042(11) .038(12) C442' .032(5) .031(5) .086(8) .003(3) .020(6) .003(5) C443 .023(4) .049(12) .055(7) -.003(7) -.000(4) -.026(8) C443' .027(4) .052(11) .035(5) -.000(7) .012(3) -.016(7) C444 .026(4) .125(14) .046(7) .004(10) .008(4) -.034(11) C444' .028(4) .046(6) .042(5) -.003(5) .015(3) -.001(5) C45 .0277(12) .0196(11) .0276(13) -.0001(9) .0088(10) -.0012(9) C46 .0226(11) .0182(11) .0259(12) -.0009(8) .0030(9) -.0001(9) S4 .0273(3) .0198(3) .0259(3) .0016(2) .0019(2) -.0029(2) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published O11 C11 . . 1.359(3) ? O11 H11a . . 1.20(7) ? O11 H11b . . .64(4) ? C11 C12 . . 1.401(3) ? C11 C16 . . 1.404(3) ? C12 C13 . . 1.390(3) ? C12 S2 . . 1.787(2) ? C13 C14 . . 1.404(3) ? C13 H13 . . .92(3) ? C14 C141 . . 1.541(3) ? C14 C15 . . 1.382(3) ? C141 C142 . . 1.533(4) ? C141 C143 . . 1.534(4) ? C141 C144 . . 1.525(4) ? C142 H142a . . 1.02(3) ? C142 H142b . . 1.03(3) ? C142 H142c . . .97(3) ? C143 H143a . . 1.00(3) ? C143 H143b . . 1.04(3) ? C143 H143c . . 1.01(3) ? C144 H144a . . .97(3) ? C144 H144b . . 1.03(3) ? C144 H144c . . .98(4) ? C15 C16 . . 1.391(3) ? C15 H15 . . 1.01(2) ? C16 S1 . . 1.776(2) ? S1 C42 . . 1.786(3) ? O21 C21 . . 1.359(3) ? O21 H21a . . .78(6) ? O21 H21b . . .89(6) ? C21 C22 . . 1.403(3) ? C21 C26 . . 1.398(3) ? C22 C23 . . 1.392(3) ? C22 S3 . . 1.790(2) ? C23 C24 . . 1.394(3) ? C23 H23 . . .96(3) ? C24 C241 . . 1.541(3) ? C24 C25 . . 1.399(4) ? C241 C242 . . 1.531(4) ? C241 C243 . . 1.539(6) ? C241 C244 . . 1.503(5) ? C242 H242a . . 1.05(4) ? C242 H242b . . .88(5) ? C242 H242c . . 1.13(6) ? C243 H243a . . 1.18(5) ? C243 H243b . . .99(3) ? C243 H243c . . .91(8) ? C244 H244a . . 1.10(5) ? C244 H244b . . .97(4) ? C244 H244c . . 1.10(5) ? C25 C26 . . 1.391(3) ? C25 H25 . . .94(3) ? C26 S2 . . 1.784(2) ? O31 C31 . . 1.357(3) ? O31 H31a . . .67(6) ? O31 H31b . . .88(5) ? C31 C32 . . 1.405(3) ? C31 C36 . . 1.395(3) ? C32 C33 . . 1.386(4) ? C32 S4 . . 1.782(2) ? C33 C34 . . 1.399(4) ? C33 H33 . . .96(3) ? C34 C341 . . 1.537(4) ? C34 C35 . . 1.394(4) ? C341 C342 . . 1.552(5) ? C341 C343 . . 1.516(5) ? C341 C344 . . 1.522(4) ? C342 H342a . . .97(5) ? C342 H342b . . 1.08(5) ? C342 H342c . . 1.07(5) ? C343 H343a . . 1.03(6) ? C343 H343b . . 1.00(2) ? C343 H343c . . 1.14(5) ? C344 H344a . . .98(4) ? C344 H344b . . 1.04(3) ? C344 H344c . . 1.03(3) ? C35 C36 . . 1.397(4) ? C35 H35 . . .93(3) ? C36 S3 . . 1.789(2) ? O41 C41 . . 1.363(3) ? O41 H41a . . .65(6) ? O41 H41b . . .88(14) ? C41 C42 . . 1.397(3) ? C41 C46 . . 1.401(4) ? C42 C43 . . 1.394(3) ? C43 C44 . . 1.394(4) ? C43 H43 . . .91(2) ? C44 C441 . . 1.541(4) ? C44 C45 . . 1.399(3) ? C441 C442 . . 1.597(17) ? C441 C442' . . 1.500(14) ? C441 C443 . . 1.63(2) ? C441 C443' . . 1.41(2) ? C441 C444 . . 1.44(2) ? C441 C444' . . 1.60(2) ? C442 C442' . . .76(3) ? C442 C443' . . 2.14(3) ? C442 H442a . . .97(8) ? C442 H442b . . .97(9) ? C442 H442c . . 1.00(6) ? C442 H442'a . . 1.32(7) ? C442 H442'b . . .72(7) ? C442' C444 . . 2.01(2) ? C442' H442a . . 1.27(7) ? C442' H442c . . .73(7) ? C442' H442'a . . 1.08(6) ? C442' H442'b . . 1.17(8) ? C442' H442'c . . .97(5) ? C443 C443' . . .41(3) ? C443 H443a . . 1.03(9) ? C443 H443b . . .88(6) ? C443 H443c . . 1.08(9) ? C443 H443'a . . 1.17(8) ? C443 H443'b . . .69(6) ? C443 H443'c . . 1.34(13) ? C443' H443a . . 1.00(9) ? C443' H443b . . 1.22(6) ? C443' H443c . . 1.11(9) ? C443' H443'a . . .97(9) ? C443' H443'b . . 1.08(6) ? C443' H443'c . . 1.12(14) ? C444 C444' . . .55(2) ? C444 H444a . . 1.02(9) ? C444 H444b . . 1.01(8) ? C444 H444c . . 1.40(13) ? C444 H444'a . . 1.09(7) ? C444 H444'b . . .94(6) ? C444 H444'c . . 1.42(7) ? C444' H444a . . 1.34(9) ? C444' H444b . . 1.43(8) ? C444' H444c . . 1.05(12) ? C444' H444'a . . 1.08(7) ? C444' H444'b . . .97(7) ? C444' H444'c . . .87(6) ? C45 C46 . . 1.390(3) ? C45 H45 . . .90(3) ? C46 S4 . . 1.783(2) ? H443a H443'a . . .52(10) ? H443b H443'b . . .75(8) ? H443c H443'c . . .77(14) ? H442a H442'a . . .84(10) ? H442b H442'b . . .92(11) ? H442c H442'b . . .86(11) ? H442c H442'c . . .93(10) ? H444a H444'a . . .72(11) ? H444b H444'b . . .93(12) ? H444c H444'b . . .87(16) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published C11 O11 H11a . . . 114(3) ? C11 O11 H11b . . . 113(4) ? H11a O11 H11b . . . 117(5) ? O11 C11 C12 . . . 120.67(19) ? O11 C11 C16 . . . 120.2(2) ? C12 C11 C16 . . . 119.10(18) ? C11 C12 C13 . . . 119.8(2) ? C11 C12 S2 . . . 120.25(15) ? C13 C12 S2 . . . 119.80(18) ? C12 C13 C14 . . . 121.9(2) ? C12 C13 H13 . . . 118.0(14) ? C14 C13 H13 . . . 120.1(14) ? C13 C14 C141 . . . 119.9(2) ? C13 C14 C15 . . . 117.2(2) ? C141 C14 C15 . . . 122.9(2) ? C14 C141 C142 . . . 109.5(2) ? C14 C141 C143 . . . 108.76(19) ? C14 C141 C144 . . . 111.8(2) ? C142 C141 C143 . . . 109.8(2) ? C142 C141 C144 . . . 108.3(2) ? C143 C141 C144 . . . 108.7(2) ? C141 C142 H142a . . . 112(2) ? C141 C142 H142b . . . 111.5(18) ? C141 C142 H142c . . . 106(2) ? H142a C142 H142b . . . 107(2) ? H142a C142 H142c . . . 107(2) ? H142b C142 H142c . . . 113(3) ? C141 C143 H143a . . . 111.9(18) ? C141 C143 H143b . . . 106.7(18) ? C141 C143 H143c . . . 114(2) ? H143a C143 H143b . . . 106(3) ? H143a C143 H143c . . . 104(2) ? H143b C143 H143c . . . 114(2) ? C141 C144 H144a . . . 111(2) ? C141 C144 H144b . . . 114.8(17) ? C141 C144 H144c . . . 111.9(16) ? H144a C144 H144b . . . 103(3) ? H144a C144 H144c . . . 110(3) ? H144b C144 H144c . . . 106(3) ? C14 C15 C16 . . . 122.5(2) ? C14 C15 H15 . . . 120.8(13) ? C16 C15 H15 . . . 116.7(13) ? C11 C16 C15 . . . 119.5(2) ? C11 C16 S1 . . . 120.62(16) ? C15 C16 S1 . . . 119.63(16) ? C16 S1 C42 . . . 103.69(11) ? C21 O21 H21a . . . 114(4) ? C21 O21 H21b . . . 122(4) ? H21a O21 H21b . . . 109(6) ? O21 C21 C22 . . . 120.4(2) ? O21 C21 C26 . . . 120.6(2) ? C22 C21 C26 . . . 119.1(2) ? C21 C22 C23 . . . 119.2(2) ? C21 C22 S3 . . . 120.72(17) ? C23 C22 S3 . . . 119.62(18) ? C22 C23 C24 . . . 122.9(2) ? C22 C23 H23 . . . 115.2(14) ? C24 C23 H23 . . . 121.7(14) ? C23 C24 C241 . . . 120.9(2) ? C23 C24 C25 . . . 116.5(2) ? C241 C24 C25 . . . 122.5(2) ? C24 C241 C242 . . . 110.5(2) ? C24 C241 C243 . . . 108.3(2) ? C24 C241 C244 . . . 112.6(3) ? C242 C241 C243 . . . 107.5(3) ? C242 C241 C244 . . . 107.9(3) ? C243 C241 C244 . . . 110.0(3) ? C241 C242 H242a . . . 110.3(17) ? C241 C242 H242b . . . 109(3) ? C241 C242 H242c . . . 106(2) ? H242a C242 H242b . . . 100(4) ? H242a C242 H242c . . . 108(3) ? H242b C242 H242c . . . 123(4) ? C241 C243 H243a . . . 107(2) ? C241 C243 H243b . . . 100(2) ? C241 C243 H243c . . . 110(5) ? H243a C243 H243b . . . 98(3) ? H243a C243 H243c . . . 113(6) ? H243b C243 H243c . . . 127(5) ? C241 C244 H244a . . . 114(2) ? C241 C244 H244b . . . 103.6(18) ? C241 C244 H244c . . . 113(3) ? H244a C244 H244b . . . 97(3) ? H244a C244 H244c . . . 107(3) ? H244b C244 H244c . . . 121(4) ? C24 C25 C26 . . . 122.1(2) ? C24 C25 H25 . . . 119.8(18) ? C26 C25 H25 . . . 118.1(18) ? C21 C26 C25 . . . 120.1(2) ? C21 C26 S2 . . . 120.01(18) ? C25 C26 S2 . . . 119.67(17) ? C12 S2 C26 . . . 103.30(11) ? C31 O31 H31a . . . 116(5) ? C31 O31 H31b . . . 111(4) ? H31a O31 H31b . . . 128(6) ? O31 C31 C32 . . . 119.4(2) ? O31 C31 C36 . . . 121.5(2) ? C32 C31 C36 . . . 119.1(2) ? C31 C32 C33 . . . 120.1(2) ? C31 C32 S4 . . . 120.3(2) ? C33 C32 S4 . . . 119.49(18) ? C32 C33 C34 . . . 121.9(2) ? C32 C33 H33 . . . 115.4(18) ? C34 C33 H33 . . . 122.6(18) ? C33 C34 C341 . . . 120.0(2) ? C33 C34 C35 . . . 116.9(3) ? C341 C34 C35 . . . 123.0(2) ? C34 C341 C342 . . . 106.9(3) ? C34 C341 C343 . . . 110.6(3) ? C34 C341 C344 . . . 112.5(3) ? C342 C341 C343 . . . 107.9(3) ? C342 C341 C344 . . . 107.6(2) ? C343 C341 C344 . . . 111.2(3) ? C341 C342 H342a . . . 111(2) ? C341 C342 H342b . . . 114(2) ? C341 C342 H342c . . . 111(3) ? H342a C342 H342b . . . 100(4) ? H342a C342 H342c . . . 112(4) ? H342b C342 H342c . . . 108(4) ? C341 C343 H343a . . . 107(2) ? C341 C343 H343b . . . 101.1(15) ? C341 C343 H343c . . . 111(2) ? H343a C343 H343b . . . 111(3) ? H343a C343 H343c . . . 101(4) ? H343b C343 H343c . . . 126(2) ? C341 C344 H344a . . . 107(2) ? C341 C344 H344b . . . 111.0(19) ? C341 C344 H344c . . . 108(2) ? H344a C344 H344b . . . 113(3) ? H344a C344 H344c . . . 107(3) ? H344b C344 H344c . . . 111(3) ? C34 C35 C36 . . . 122.4(2) ? C34 C35 H35 . . . 121.0(18) ? C36 C35 H35 . . . 116.5(18) ? C31 C36 C35 . . . 119.4(2) ? C31 C36 S3 . . . 121.3(2) ? C35 C36 S3 . . . 118.76(17) ? C22 S3 C36 . . . 106.73(10) ? C41 O41 H41a . . . 108(6) ? C41 O41 H41b . . . 102(8) ? H41a O41 H41b . . . 150(9) ? O41 C41 C42 . . . 120.5(2) ? O41 C41 C46 . . . 120.48(19) ? C42 C41 C46 . . . 119.0(2) ? S1 C42 C41 . . . 119.16(19) ? S1 C42 C43 . . . 120.66(16) ? C41 C42 C43 . . . 120.0(2) ? C42 C43 C44 . . . 122.2(2) ? C42 C43 H43 . . . 118.0(19) ? C44 C43 H43 . . . 119.8(19) ? C43 C44 C441 . . . 122.6(2) ? C43 C44 C45 . . . 116.6(2) ? C441 C44 C45 . . . 120.8(2) ? C44 C441 C442 . . . 106.9(7) ? C44 C441 C442' . . . 109.0(6) ? C44 C441 C443 . . . 107.6(10) ? C44 C441 C443' . . . 116.3(12) ? C44 C441 C444 . . . 115.5(7) ? C44 C441 C444' . . . 106.6(6) ? C442 C441 C442' . . . 28.3(10) ? C442 C441 C443 . . . 102.7(10) ? C442 C441 C443' . . . 90.4(11) ? C442 C441 C444 . . . 111.4(12) ? C442 C441 C444' . . . 130.9(11) ? C442' C441 C443 . . . 125.8(9) ? C442' C441 C443' . . . 112.8(9) ? C442' C441 C444 . . . 86.1(9) ? C442' C441 C444' . . . 105.9(8) ? C443 C441 C443' . . . 13.1(11) ? C443 C441 C444 . . . 111.9(13) ? C443 C441 C444' . . . 100.2(11) ? C443' C441 C444 . . . 113.3(14) ? C443' C441 C444' . . . 105.6(12) ? C444 C441 C444' . . . 19.8(9) ? C441 C442 C442' . . . 68.8(16) ? C441 C442 C443' . . . 41.3(7) ? C441 C442 H442a . . . 107(4) ? C441 C442 H442b . . . 108(5) ? C441 C442 H442c . . . 102(4) ? C441 C442 H442'a . . . 93(3) ? C441 C442 H442'b . . . 135(5) ? C442' C442 C443' . . . 103(2) ? C442' C442 H442a . . . 94(5) ? C442' C442 H442b . . . 161(5) ? C442' C442 H442c . . . 46(5) ? C442' C442 H442'a . . . 55(3) ? C442' C442 H442'b . . . 104(6) ? C443' C442 H442a . . . 82(4) ? C443' C442 H442b . . . 84(5) ? C443' C442 H442c . . . 143(4) ? C443' C442 H442'a . . . 94(2) ? C443' C442 H442'b . . . 145(7) ? H442a C442 H442b . . . 106(7) ? H442a C442 H442c . . . 115(6) ? H442a C442 H442'a . . . 39(5) ? H442a C442 H442'b . . . 118(7) ? H442b C442 H442c . . . 119(7) ? H442b C442 H442'a . . . 144(5) ? H442b C442 H442'b . . . 64(8) ? H442c C442 H442'a . . . 83(5) ? H442c C442 H442'b . . . 58(7) ? H442'a C442 H442'b . . . 119(7) ? C441 C442' C442 . . . 82.9(16) ? C441 C442' C444 . . . 45.7(7) ? C441 C442' H442a . . . 98(3) ? C441 C442' H442c . . . 131(6) ? C441 C442' H442'a . . . 110(3) ? C441 C442' H442'b . . . 108(4) ? C441 C442' H442'c . . . 114(3) ? C442 C442' C444 . . . 123.6(18) ? C442 C442' H442a . . . 50(4) ? C442 C442' H442c . . . 84(6) ? C442 C442' H442'a . . . 90(3) ? C442 C442' H442'b . . . 37(3) ? C442 C442' H442'c . . . 149(4) ? C444 C442' H442a . . . 107(4) ? C444 C442' H442c . . . 143(5) ? C444 C442' H442'a . . . 88(3) ? C444 C442' H442'b . . . 154(4) ? C444 C442' H442'c . . . 84(4) ? H442a C442' H442c . . . 109(6) ? H442a C442' H442'a . . . 41(5) ? H442a C442' H442'b . . . 73(5) ? H442a C442' H442'c . . . 142(5) ? H442c C442' H442'a . . . 118(6) ? H442c C442' H442'b . . . 47(7) ? H442c C442' H442'c . . . 65(7) ? H442'a C442' H442'b . . . 106(4) ? H442'a C442' H442'c . . . 106(5) ? H442'b C442' H442'c . . . 112(5) ? C441 C443 C443' . . . 52(4) ? C441 C443 H443a . . . 113(5) ? C441 C443 H443b . . . 98(3) ? C441 C443 H443c . . . 110(4) ? C441 C443 H443'a . . . 87(3) ? C441 C443 H443'b . . . 133(4) ? C441 C443 H443'c . . . 79(5) ? C443' C443 H443a . . . 74(7) ? C443' C443 H443b . . . 141(7) ? C443' C443 H443c . . . 84(7) ? C443' C443 H443'a . . . 50(6) ? C443' C443 H443'b . . . 162(9) ? C443' C443 H443'c . . . 50(8) ? H443a C443 H443b . . . 104(6) ? H443a C443 H443c . . . 98(6) ? H443a C443 H443'a . . . 26(5) ? H443a C443 H443'b . . . 111(6) ? H443a C443 H443'c . . . 95(7) ? H443b C443 H443c . . . 134(6) ? H443b C443 H443'a . . . 114(6) ? H443b C443 H443'b . . . 56(6) ? H443b C443 H443'c . . . 160(7) ? H443c C443 H443'a . . . 104(6) ? H443c C443 H443'b . . . 79(7) ? H443c C443 H443'c . . . 35(7) ? H443'a C443 H443'b . . . 137(6) ? H443'a C443 H443'c . . . 86(7) ? H443'b C443 H443'c . . . 112(8) ? C441 C443' C442 . . . 48.2(8) ? C441 C443' C443 . . . 115(5) ? C441 C443' H443a . . . 136(5) ? C441 C443' H443b . . . 95(2) ? C441 C443' H443c . . . 124(4) ? C441 C443' H443'a . . . 110(4) ? C441 C443' H443'b . . . 119(3) ? C441 C443' H443'c . . . 97(5) ? C442 C443' C443 . . . 156(6) ? C442 C443' H443a . . . 121(5) ? C442 C443' H443b . . . 144(3) ? C442 C443' H443c . . . 100(4) ? C442 C443' H443'a . . . 92(4) ? C442 C443' H443'b . . . 151(4) ? C442 C443' H443'c . . . 60(6) ? C443 C443' H443a . . . 83(7) ? C443 C443' H443b . . . 27(5) ? C443 C443' H443c . . . 75(7) ? C443 C443' H443'a . . . 111(7) ? C443 C443' H443'b . . . 11(6) ? C443 C443' H443'c . . . 114(9) ? H443a C443' H443b . . . 84(5) ? H443a C443' H443c . . . 98(6) ? H443a C443' H443'a . . . 31(6) ? H443a C443' H443'b . . . 86(6) ? H443a C443' H443'c . . . 112(7) ? H443b C443' H443c . . . 101(5) ? H443b C443' H443'a . . . 103(5) ? H443b C443' H443'b . . . 37(4) ? H443b C443' H443'c . . . 138(7) ? H443c C443' H443'a . . . 117(6) ? H443c C443' H443'b . . . 64(5) ? H443c C443' H443'c . . . 40(7) ? H443'a C443' H443'b . . . 116(5) ? H443'a C443' H443'c . . . 110(7) ? H443'b C443' H443'c . . . 103(7) ? C441 C444 C442' . . . 48.2(7) ? C441 C444 C444' . . . 97(3) ? C441 C444 H444a . . . 112(5) ? C441 C444 H444b . . . 102(6) ? C441 C444 H444c . . . 125(6) ? C441 C444 H444'a . . . 122(3) ? C441 C444 H444'b . . . 128(5) ? C441 C444 H444'c . . . 96(3) ? C442' C444 C444' . . . 145(4) ? C442' C444 H444a . . . 87(5) ? C442' C444 H444b . . . 66(5) ? C442' C444 H444c . . . 152(5) ? C442' C444 H444'a . . . 123(4) ? C442' C444 H444'b . . . 120(5) ? C442' C444 H444'c . . . 144(3) ? C444' C444 H444a . . . 114(6) ? C444' C444 H444b . . . 132(5) ? C444' C444 H444c . . . 40(6) ? C444' C444 H444'a . . . 74(5) ? C444' C444 H444'b . . . 76(6) ? C444' C444 H444'c . . . 4(3) ? H444a C444 H444b . . . 99(7) ? H444a C444 H444c . . . 116(8) ? H444a C444 H444'a . . . 40(6) ? H444a C444 H444'b . . . 118(7) ? H444a C444 H444'c . . . 111(6) ? H444b C444 H444c . . . 94(7) ? H444b C444 H444'a . . . 127(7) ? H444b C444 H444'b . . . 57(7) ? H444b C444 H444'c . . . 136(5) ? H444c C444 H444'a . . . 84(6) ? H444c C444 H444'b . . . 37(7) ? H444c C444 H444'c . . . 44(6) ? H444'a C444 H444'b . . . 106(6) ? H444'a C444 H444'c . . . 71(4) ? H444'b C444 H444'c . . . 80(6) ? C441 C444' C444 . . . 63(3) ? C441 C444' H444a . . . 88(4) ? C441 C444' H444b . . . 79(4) ? C441 C444' H444c . . . 144(8) ? C441 C444' H444'a . . . 110(4) ? C441 C444' H444'b . . . 111(5) ? C441 C444' H444'c . . . 114(5) ? C444 C444' H444a . . . 44(5) ? C444 C444' H444b . . . 32(4) ? C444 C444' H444c . . . 120(8) ? C444 C444' H444'a . . . 77(5) ? C444 C444' H444'b . . . 71(5) ? C444 C444' H444'c . . . 173(4) ? H444a C444' H444b . . . 68(5) ? H444a C444' H444c . . . 119(9) ? H444a C444' H444'a . . . 32(5) ? H444a C444' H444'b . . . 92(6) ? H444a C444' H444'c . . . 131(6) ? H444b C444' H444c . . . 91(8) ? H444b C444' H444'a . . . 96(5) ? H444b C444' H444'b . . . 40(6) ? H444b C444' H444'c . . . 155(5) ? H444c C444' H444'a . . . 105(9) ? H444c C444' H444'b . . . 51(9) ? H444c C444' H444'c . . . 66(8) ? H444'a C444' H444'b . . . 105(6) ? H444'a C444' H444'c . . . 99(6) ? H444'b C444' H444'c . . . 116(6) ? C44 C45 C46 . . . 122.6(2) ? C44 C45 H45 . . . 120.9(16) ? C46 C45 H45 . . . 116.5(16) ? C41 C46 C45 . . . 119.5(2) ? C41 C46 S4 . . . 119.63(17) ? C45 C46 S4 . . . 120.7(2) ? C32 S4 C46 . . . 102.73(10) ? C443 H443a C443' . . . 23(3) ? C443 H443a H443'a . . . 92(13) ? C443' H443a H443'a . . . 71(12) ? C443 H443b C443' . . . 12(2) ? C443 H443b H443'b . . . 49(6) ? C443' H443b H443'b . . . 61(6) ? C443 H443c C443' . . . 21(2) ? C443 H443c H443'c . . . 91(13) ? C443' H443c H443'c . . . 71(12) ? C443 H443'a C443' . . . 19(2) ? C443 H443'a H443a . . . 61(12) ? C443' H443'a H443a . . . 78(13) ? C443 H443'b C443' . . . 7(3) ? C443 H443'b H443b . . . 75(7) ? C443' H443'b H443b . . . 81(7) ? C443 H443'c C443' . . . 16(2) ? C443 H443'c H443c . . . 54(*) ? C443' H443'c H443c . . . 69(11) ? C442 H442a C442' . . . 37(3) ? C442 H442a H442'a . . . 94(7) ? C442' H442a H442'a . . . 57(5) ? C442 H442b H442'b . . . 45(6) ? C442 H442c C442' . . . 49(4) ? C442 H442c H442'b . . . 45(6) ? C442 H442c H442'c . . . 120(8) ? C442' H442c H442'b . . . 94(8) ? C442' H442c H442'c . . . 71(7) ? H442'b H442c H442'c . . . 165(*) ? C442 H442'a C442' . . . 35(2) ? C442 H442'a H442a . . . 47(6) ? C442' H442'a H442a . . . 82(7) ? C442 H442'b C442' . . . 39(5) ? C442 H442'b H442b . . . 71(8) ? C442 H442'b H442c . . . 78(9) ? C442' H442'b H442b . . . 109(8) ? C442' H442'b H442c . . . 38(5) ? H442b H442'b H442c . . . 144(11) ? C442' H442'c H442c . . . 45(5) ? C444 H444a C444' . . . 22(2) ? C444 H444a H444'a . . . 75(9) ? C444' H444a H444'a . . . 53(8) ? C444 H444b C444' . . . 17(2) ? C444 H444b H444'b . . . 58(6) ? C444' H444b H444'b . . . 42(5) ? C444 H444c C444' . . . 20(3) ? C444 H444c H444'b . . . 41(7) ? C444' H444c H444'b . . . 60(9) ? C444 H444'a C444' . . . 29(2) ? C444 H444'a H444a . . . 65(9) ? C444' H444'a H444a . . . 94(10) ? C444 H444'b C444' . . . 33(2) ? C444 H444'b H444b . . . 65(7) ? C444 H444'b H444c . . . 102(10) ? C444' H444'b H444b . . . 98(8) ? C444' H444'b H444c . . . 69(9) ? H444b H444'b H444c . . . 167(11) ? C444 H444'c C444' . . . 2.6(17) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O11 C12 2.398(3) . . ? O11 C13 3.659(3) . . ? O11 C15 3.658(3) . . ? O11 C16 2.396(3) . . ? O11 S1 3.015(2) . . ? O11 O21 2.759(3) . . ? O11 C21 3.580(3) . . ? O11 S2 3.018(2) . . ? O11 O31 3.855(3) . . ? O11 O41 2.749(3) . . ? O11 C41 3.546(3) . . ? O11 C42 3.677(3) . . ? O11 H242c 3.18(5) . '3 657' ? O11 H443a 3.33(8) . '1 655' ? O11 H443b 3.18(5) . '1 655' ? O11 H21a 2.03(5) . . ? O11 H21b 2.97(6) . . ? O11 H41a 3.00(6) . . ? O11 H41b 2.49(13) . . ? C11 C13 2.414(3) . . ? C11 C14 2.826(3) . . ? C11 C15 2.415(3) . . ? C11 S1 2.769(2) . . ? C11 O21 3.509(3) . . ? C11 S2 2.771(2) . . ? C11 O41 3.548(3) . . ? C11 H11a 2.15(6) . . ? C11 H11b 1.72(4) . . ? C12 C14 2.442(3) . . ? C12 C15 2.770(3) . . ? C12 C16 2.418(3) . . ? C12 O21 3.627(3) . . ? C12 C26 2.800(3) . . ? C12 H13 2.00(2) . . ? C12 H11b 2.43(4) . . ? C13 C141 2.550(3) . . ? C13 C15 2.378(3) . . ? C13 C16 2.774(3) . . ? C13 S2 2.755(2) . . ? C14 C142 2.511(4) . . ? C14 C143 2.500(4) . . ? C14 C144 2.539(3) . . ? C14 C16 2.432(3) . . ? C14 H13 2.03(3) . . ? C14 H142c 2.68(3) . . ? C14 H15 2.09(2) . . ? C141 C15 2.568(3) . . ? C141 H13 2.69(2) . . ? C141 H142a 2.14(3) . . ? C141 H142b 2.14(3) . . ? C141 H142c 2.03(3) . . ? C141 H143a 2.12(3) . . ? C141 H143b 2.09(4) . . ? C141 H143c 2.15(3) . . ? C141 H144a 2.08(3) . . ? C141 H144b 2.17(3) . . ? C141 H144c 2.10(3) . . ? C142 C143 2.509(5) . . ? C142 C144 2.479(5) . . ? C142 H143a 2.68(3) . . ? C142 H144a 2.65(4) . . ? C143 C144 2.485(4) . . ? C144 C15 2.869(3) . . ? C144 H142c 2.60(3) . . ? C144 H143b 2.57(3) . . ? C144 H15 2.50(2) . . ? C15 S1 2.745(2) . . ? C16 O41 3.655(3) . . ? C16 C42 2.801(3) . . ? C16 H15 2.05(2) . . ? C16 H11a 2.59(5) . . ? S1 O41 2.985(2) . . ? S1 C41 2.752(2) . . ? S1 C43 2.770(3) . . ? S1 H11a 2.47(5) . . ? S1 H41b 2.40(10) . . ? O21 C22 2.397(3) . . ? O21 C23 3.657(3) . . ? O21 C24 3.447(3) . '3 657' ? O21 C242 3.462(5) . '3 657' ? O21 C25 3.605(3) . '3 657' ? O21 C25 3.660(3) . . ? O21 C26 2.394(3) . . ? O21 S2 3.006(2) . . ? O21 O31 2.668(3) . . ? O21 C31 3.497(3) . . ? O21 C36 3.648(3) . . ? O21 S3 3.030(2) . . ? O21 O41 3.885(3) . . ? O21 H242c 2.49(6) . '3 657' ? O21 H244b 3.36(3) . '3 657' ? O21 H11a 3.27(6) . . ? O21 H11b 2.16(5) . . ? O21 H31a 2.05(6) . . ? O21 H31b 3.16(6) . . ? C21 C23 2.411(4) . . ? C21 C24 2.836(3) . . ? C21 C25 2.417(3) . . ? C21 S2 2.763(2) . . ? C21 O31 3.523(3) . . ? C21 S3 2.782(2) . . ? C21 H21a 1.83(6) . . ? C21 H21b 1.98(6) . . ? C22 C24 2.448(3) . . ? C22 C25 2.778(3) . . ? C22 C26 2.414(3) . . ? C22 O31 3.678(3) . . ? C22 C36 2.872(3) . . ? C22 H23 2.00(3) . . ? C22 H21b 2.62(6) . . ? C23 C241 2.555(3) . . ? C23 C25 2.376(3) . . ? C23 C26 2.762(4) . . ? C23 S3 2.758(2) . . ? C24 C242 2.524(4) . . ? C24 C243 2.497(6) . . ? C24 C244 2.532(5) . . ? C24 C26 2.441(3) . . ? C24 H23 2.07(3) . . ? C24 H243b 2.69(3) . . ? C24 H243c 2.65(9) . . ? C24 H25 2.04(3) . . ? C241 C25 2.579(4) . . ? C241 H242a 2.14(4) . . ? C241 H242b 2.00(4) . . ? C241 H242c 2.13(5) . . ? C241 H243a 2.20(5) . . ? C241 H243b 1.96(3) . . ? C241 H243c 2.05(9) . . ? C241 H244a 2.20(4) . . ? C241 H244b 1.97(3) . . ? C241 H244c 2.19(5) . . ? C242 C243 2.475(5) . . ? C242 C244 2.454(5) . . ? C242 H243c 2.65(8) . . ? C242 H244a 2.68(4) . . ? C242 H244b 2.49(3) . . ? C243 C244 2.492(8) . . ? C243 H242a 2.68(3) . . ? C243 H242b 2.55(4) . . ? C244 C25 2.886(5) . . ? C244 H242a 2.68(3) . . ? C244 H242c 2.62(4) . . ? C244 H243a 2.69(5) . . ? C244 H243b 2.44(4) . . ? C244 H25 2.53(3) . . ? C25 S2 2.752(3) . . ? C26 H25 2.02(3) . . ? C26 H21a 2.46(5) . . ? S2 H11b 2.68(5) . . ? S2 H21a 2.59(5) . . ? O31 C32 2.385(3) . . ? O31 C33 3.648(4) . . ? O31 C35 3.663(4) . . ? O31 C36 2.402(3) . . ? O31 S3 3.058(2) . . ? O31 O41 2.771(3) . . ? O31 C41 3.503(3) . . ? O31 C444' 3.556(19) . '1 655' ? O31 C46 3.599(3) . . ? O31 S4 2.990(2) . . ? O31 H444c 3.24(13) . '1 655' ? O31 H444'a 3.05(7) . '1 655' ? O31 H444'c 3.09(6) . '1 655' ? O31 H21a 2.98(6) . . ? O31 H21b 1.79(7) . . ? O31 H41a 2.16(6) . . ? C31 C33 2.418(4) . . ? C31 C34 2.830(4) . . ? C31 C35 2.411(4) . . ? C31 S3 2.781(2) . . ? C31 O41 3.601(3) . . ? C31 S4 2.770(2) . . ? C31 H31a 1.75(6) . . ? C31 H31b 1.87(6) . . ? C32 C34 2.435(4) . . ? C32 C35 2.765(3) . . ? C32 C36 2.415(3) . . ? C32 C46 2.784(3) . . ? C32 H33 2.00(3) . . ? C32 H31b 2.41(6) . . ? C33 C341 2.544(4) . . ? C33 C343 2.977(6) . . ? C33 C35 2.381(4) . . ? C33 C36 2.779(4) . . ? C33 S4 2.743(3) . . ? C34 C342 2.483(5) . . ? C34 C343 2.509(6) . . ? C34 C344 2.543(5) . . ? C34 C36 2.447(4) . . ? C34 H33 2.08(3) . . ? C34 H343b 2.67(3) . . ? C34 H35 2.04(3) . . ? C341 C35 2.577(4) . . ? C341 H343a 2.06(5) . . ? C341 H343b 1.97(2) . . ? C341 H343c 2.19(5) . . ? C341 H344a 2.04(4) . . ? C341 H344b 2.13(3) . . ? C341 H344c 2.08(3) . . ? C341 H342a 2.11(4) . . ? C341 H342b 2.23(5) . . ? C341 H342c 2.18(5) . . ? C342 C343 2.480(6) . . ? C342 C344 2.480(5) . . ? C342 H343a 2.62(5) . . ? C342 H343c 2.66(4) . . ? C342 H344a 2.69(4) . . ? C342 H344b 2.66(3) . . ? C343 C344 2.505(6) . . ? C343 H344a 2.59(3) . . ? C343 H342a 2.65(4) . . ? C344 C35 2.896(5) . . ? C344 H343a 2.67(5) . . ? C344 H343b 2.55(2) . . ? C344 H35 2.56(3) . . ? C35 S3 2.749(3) . . ? C36 H35 1.99(3) . . ? C36 H31a 2.46(6) . . ? S3 H23 2.77(2) . . ? S3 H35 2.78(3) . . ? S3 H21b 2.74(6) . . ? S3 H31a 2.71(6) . . ? O41 C42 2.396(3) . . ? O41 C43 3.665(3) . . ? O41 C443 3.51(3) . '1 655' ? O41 C443' 3.53(3) . '1 655' ? O41 C444 3.584(18) . '1 655' ? O41 C444' 3.455(17) . '1 655' ? O41 C45 3.661(4) . . ? O41 C46 2.400(4) . . ? O41 S4 3.000(3) . . ? O41 H443a 2.76(9) . '1 655' ? O41 H443b 3.31(5) . '1 655' ? O41 H443'a 2.79(8) . '1 655' ? O41 H444a 2.95(8) . '1 655' ? O41 H444'a 2.58(6) . '1 655' ? O41 H444'c 3.34(5) . '1 655' ? O41 H11a 1.63(6) . . ? O41 H11b 2.97(5) . . ? O41 H21b 3.39(6) . . ? O41 H31a 3.03(5) . . ? O41 H31b 2.04(5) . . ? C41 C43 2.417(3) . . ? C41 C44 2.836(3) . . ? C41 C45 2.411(4) . . ? C41 S4 2.759(2) . . ? C41 H11a 2.53(7) . . ? C41 H41a 1.69(5) . . ? C41 H41b 1.76(14) . . ? C42 C44 2.441(4) . . ? C42 C45 2.764(4) . . ? C42 C46 2.411(3) . . ? C42 H43 1.99(2) . . ? C42 H41b 2.32(12) . . ? C43 C441 2.575(4) . . ? C43 C443 2.89(3) . . ? C43 C443' 2.95(3) . . ? C43 C45 2.376(3) . . ? C43 C46 2.773(3) . . ? C44 C442 2.520(15) . . ? C44 C442' 2.476(15) . . ? C44 C443 2.56(2) . . ? C44 C443' 2.51(2) . . ? C44 C444 2.52(2) . . ? C44 C444' 2.52(2) . . ? C44 C46 2.447(3) . . ? C44 H43 2.01(3) . . ? C44 H443b 2.67(5) . . ? C44 H443'c 2.66(10) . . ? C44 H442b 2.69(8) . . ? C44 H442c 2.65(7) . . ? C44 H444b 2.70(10) . . ? C44 H45 2.02(3) . . ? C441 C45 2.557(3) . . ? C441 H443a 2.24(7) . . ? C441 H443b 1.95(5) . . ? C441 H443c 2.24(7) . . ? C441 H443'a 1.96(7) . . ? C441 H443'b 2.16(5) . . ? C441 H443'c 1.91(12) . . ? C441 H442a 2.09(7) . . ? C441 H442b 2.11(9) . . ? C441 H442c 2.05(6) . . ? C441 H442'a 2.12(5) . . ? C441 H442'b 2.17(7) . . ? C441 H442'c 2.10(5) . . ? C441 H444a 2.06(10) . . ? C441 H444b 1.93(9) . . ? C441 H444c 2.53(14) . . ? C441 H444'a 2.22(7) . . ? C441 H444'b 2.15(7) . . ? C441 H444'c 2.12(6) . . ? C442 C443 2.52(3) . . ? C442 C444 2.51(3) . . ? C442 C444' 2.91(3) . . ? C442 H443c 2.58(8) . . ? C442 H443'a 2.38(7) . . ? C442 H443'c 1.86(12) . . ? C442 H442'c 1.67(6) . . ? C442 H444a 2.68(10) . . ? C442 H444b 2.54(9) . . ? C442' C443 2.79(2) . . ? C442' C443' 2.43(2) . . ? C442' C444' 2.48(2) . . ? C442' H443'a 2.60(7) . . ? C442' H443'c 2.45(12) . . ? C442' H442b 1.71(9) . . ? C442' H444a 2.21(10) . . ? C442' H444b 1.84(9) . . ? C442' H444'b 2.61(8) . . ? C443 C444 2.55(3) . . ? C443 C444' 2.48(3) . . ? C443 H43 2.56(4) . . ? C443 H442a 2.63(7) . . ? C443 H442b 2.59(9) . . ? C443 H444'c 2.54(6) . . ? C443' C444 2.39(3) . . ? C443' C444' 2.41(3) . . ? C443' H43 2.64(4) . . ? C443' H442a 2.22(7) . . ? C443' H442b 2.26(9) . . ? C443' H442'a 2.60(6) . . ? C443' H444a 2.58(9) . . ? C443' H444'a 2.60(7) . . ? C443' H444'c 2.61(6) . . ? C444 C45 2.94(2) . . ? C444 H443b 2.53(6) . . ? C444 H443'a 2.45(6) . . ? C444 H442a 2.67(7) . . ? C444 H442c 2.63(7) . . ? C444 H442'a 2.25(5) . . ? C444 H442'c 2.14(6) . . ? C444 H45 2.65(3) . . ? C444' C45 2.94(2) . . ? C444' H443b 2.28(5) . . ? C444' H443'a 2.53(6) . . ? C444' H442'c 2.64(6) . . ? C45 S4 2.764(2) . . ? C46 H45 1.97(3) . . ? C46 H41a 2.37(6) . . ? S4 H33 2.76(3) . . ? S4 H31b 2.44(6) . . ? S4 H41a 2.61(7) . . ? H13 H142b 2.33(3) . . ? H13 H143c 2.39(4) . . ? H142a H142b 1.65(4) . . ? H142a H142c 1.60(4) . . ? H142b H142c 1.67(4) . . ? H143a H143a 2.30(4) . '3 456' ? H143a H143b 1.63(4) . . ? H143a H143c 1.60(4) . . ? H143b H143c 1.72(4) . . ? H143b H144c 2.38(4) . . ? H143b H23 2.39(4) . '3 557' ? H144a H144b 1.57(5) . . ? H144a H144c 1.60(4) . . ? H144b H144c 1.60(5) . . ? H144b H15 2.33(3) . . ? H144c H15 2.24(4) . . ? H23 H242b 2.34(5) . . ? H242a H242b 1.49(6) . . ? H242a H242c 1.77(7) . . ? H242b H242c 1.77(8) . . ? H242c H244b 2.22(5) . . ? H242c H21a 2.27(8) . '3 657' ? H243a H243b 1.63(6) . . ? H243a H243c 1.75(9) . . ? H243b H243c 1.70(7) . . ? H243b H244c 2.28(7) . . ? H244a H244b 1.55(6) . . ? H244a H244c 1.77(7) . . ? H244b H244c 1.81(6) . . ? H244c H25 2.27(6) . . ? H33 H343c 2.20(6) . . ? H343a H343b 1.67(6) . . ? H343a H343c 1.67(7) . . ? H343a H344a 2.37(6) . . ? H343a H342a 2.39(5) . . ? H343b H343c 1.90(6) . . ? H343b H344c 2.38(4) . . ? H344a H344b 1.68(5) . . ? H344a H344c 1.61(5) . . ? H344b H344c 1.71(4) . . ? H344b H35 2.27(5) . . ? H342a H342b 1.57(7) . . ? H342a H342c 1.69(8) . . ? H342b H342c 1.74(7) . . ? H43 H443c 2.14(7) . . ? H43 H443'c 2.27(12) . . ? H443a H443b 1.50(9) . . ? H443a H443c 1.60(13) . . ? H443a H443'b 1.43(10) . . ? H443a H443'c 1.76(16) . . ? H443a H41b 2.15(16) . '1 455' ? H443b H443c 1.80(10) . . ? H443b H443'a 1.73(9) . . ? H443b H443'c 2.19(14) . . ? H443b H444'c 2.05(8) . . ? H443c H443'a 1.77(12) . . ? H443c H443'b 1.16(10) . . ? H443c H442b 2.24(11) . . ? H443'a H443'b 1.74(10) . . ? H443'a H443'c 1.71(16) . . ? H443'a H442a 2.06(10) . . ? H443'a H442'a 2.36(8) . . ? H443'a H444a 2.24(10) . . ? H443'a H444'a 2.31(9) . . ? H443'a H41b 2.27(15) . '1 455' ? H443'b H443'c 1.72(13) . . ? H443'c H442a 2.07(15) . . ? H443'c H442b 1.49(14) . . ? H443'c H442'b 2.28(13) . . ? H442a H442b 1.55(13) . . ? H442a H442c 1.66(9) . . ? H442a H442'b 1.46(11) . . ? H442a H442'c 2.12(8) . . ? H442b H442c 1.70(11) . . ? H442b H442'a 2.18(11) . . ? H442c H442'a 1.55(9) . . ? H442c H444b 2.26(12) . . ? H442'a H442'b 1.79(11) . . ? H442'a H442'c 1.64(7) . . ? H442'a H444a 1.93(10) . . ? H442'a H444b 2.22(9) . . ? H442'b H442'c 1.78(10) . . ? H442'c H444b 1.50(11) . . ? H442'c H444'b 2.39(10) . . ? H444a H444b 1.55(11) . . ? H444a H444c 2.07(14) . . ? H444a H444'b 1.69(10) . . ? H444a H444'c 2.02(11) . . ? H444b H444c 1.79(16) . . ? H444b H444'a 1.88(10) . . ? H444b H444'c 2.26(10) . . ? H444b H45 2.22(9) . . ? H444c H444'a 1.69(13) . . ? H444c H444'c 1.06(13) . . ? H444'a H444'b 1.63(8) . . ? H444'a H444'c 1.49(9) . . ? H444'a H31b 2.39(9) . '1 455' ? H444'a H41a 2.31(9) . '1 455' ? H444'b H444'c 1.57(10) . . ? H444'b H45 2.21(8) . . ? H11a H11b 1.59(8) . . ? H11a H41a 2.01(9) . . ? H11a H41b 1.29(14) . . ? H11b H21a 1.40(7) . . ? H21a H21b 1.36(9) . . ? H21b H31a 1.16(9) . . ? H21b H31b 2.34(9) . . ? H31a H31b 1.40(8) . . ? H31b H41a 1.39(7) . . ? H41a H41b 1.48(14) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 1536 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 12 _reflns_limit_k_min 0 _reflns_limit_k_max 42 _reflns_limit_l_min -18 _reflns_limit_l_max 17 _reflns_number_observed ? _reflns_d_resolution_high .726 _reflns_d_resolution_low 15.575 _diffrn_reflns_av_sigmaI/netI .073 _diffrn_reflns_theta_min 1.3 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 153 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .069 _refine_ls_wR_factor_all .059 _refine_ls_goodness_of_fit_all 1.364 _refine_ls_shift/su_mean .002 #===END data_global _audit_creation_method Xtal3.6 _audit_creation_date 99-11-25 _audit_update_record ? #============================================================================== # (Publishing Staff Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 1. SUBMISSION DETAILS #---------------------- _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Department of Chemistry University of Western Australia Nedlands Western Australia 6907 Australia ; _publ_contact_author_email bws@crystal.uwa.edu.au _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 _publ_contact_letter ; ? #<< contact letter ; _publ_requested_journal 'Inorg.Chem.' _publ_requested_category ? _publ_section_title ; ? #<< paper title text ; _publ_section_title_footnote ; ? #<< paper footnote text ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Skelton, Brian W.' . ; Department of Chemistry, University of Western Australia, Nedlands, WA 6907 Australia. ; _publ_section_synopsis ; ? #<< synopsis if FI,CI,CM,CO papers ; _publ_section_abstract ; ? #<< abstract text ; _publ_section_comment ; ? #<< scientific commentary text ; _publ_section_exptl_prep ; ? #<< material & crystal preparation text ; _publ_section_exptl_refinement ; ? #<< crystallographic methods used ; _publ_section_acknowledgements ; ? #<< acknowledgements text ; _publ_section_references ; Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_abbs4 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C41 H49 Cl3 O4 S4' _chemical_formula_moiety ? _chemical_formula_weight 840.46 _chemical_melting_point ? _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M P_4/n_c_c:2 _symmetry_space_group_name_Hall -p_4a_2ac loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2+x,-y,1/2-z 1/2-x,1/2-y,+z -x,1/2+y,1/2-z 1/2+y,1/2+x,1/2-z +y,1/2-x,+z 1/2-y,+x,+z -y,-x,1/2-z -x,-y,-z 1/2-x,+y,1/2+z 1/2+x,1/2+y,-z +x,1/2-y,1/2+z 1/2-y,1/2-x,1/2+z -y,1/2+x,-z 1/2+y,-x,-z +y,+x,1/2+z _cell_length_a 15.824(7) _cell_length_b 15.824(7) _cell_length_c 17.383(9) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 4353(4) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.283 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8 _cell_measurement_theta_min 12.2 _cell_measurement_theta_max 12.2 _cell_measurement_temperature 293 _exptl_absorpt_coefficient_mu .441 _exptl_crystal_description block _exptl_crystal_size_max 1.20 _exptl_crystal_size_mid 1.00 _exptl_crystal_size_min .50 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; CAD4 diffractometer ; _diffrn_measurement_method '2\q-\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; XTAL absorb ; _exptl_absorpt_correction_T_min .66 _exptl_absorpt_correction_T_max .81 _diffrn_reflns_number 8795 _reflns_number_total 1926 _reflns_Friedel_coverage ? _reflns_number_gt 817 _reflns_threshold_expression 'I > 3.00 sig(I )' _diffrn_reflns_theta_max 25.0 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .114 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 8 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .073 _refine_ls_wR_factor_ref .088 _refine_ls_goodness_of_fit_ref 2.035 _refine_ls_number_reflns 817 _refine_ls_number_parameters 136 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .084 _refine_diff_density_min -.47 _refine_diff_density_max .51 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Enraf Nonius software' _computing_cell_refinement 'Enraf Nonius software' _computing_data_reduction xtal _computing_structure_solution xtal _computing_structure_refinement xtal _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 164 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 16 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 196 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 16 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' Cl ? 0 12 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 .6248(3) .7269(3) .1100(2) .076(3) Uani ? ? 1.00000 ? ? C1 .5781(4) .7163(4) .1754(3) .063(4) Uani ? ? 1.00000 ? ? C2 .5704(4) .6377(4) .2099(3) .064(4) Uani ? ? 1.00000 ? ? S2 .61328(11) .54603(11) .16519(11) .0746(12) Uani ? ? 1.00000 ? ? C3 .5251(4) .6298(4) .2783(4) .074(5) Uani ? ? 1.00000 ? ? C4 .4882(5) .6977(4) .3153(4) .082(5) Uani ? ? 1.00000 ? ? C41 .4364(6) .6880(6) .3885(5) .121(7) Uani ? ? 1.00000 ? ? C42 .4429(15) .7647(9) .4360(8) .32(2) Uani ? ? 1.00000 ? ? C43 .4613(8) .6128(8) .4335(5) .162(10) Uani ? ? 1.00000 ? ? C44 .3463(7) .6716(11) .3642(7) .220(13) Uani ? ? 1.00000 ? ? C5 .4949(4) .7737(4) .2775(4) .078(5) Uani ? ? 1.00000 ? ? C6 .5400(4) .7863(4) .2096(3) .068(4) Uani ? ? 1.00000 ? ? Cl1 .75000 .75000 .2966(3) .152(3) Uani ? ? 1.00000 ? ? Cl2 .6744(17) .692(2) .4237(7) .29(2) Uani ? ? .25000 ? ? Cl3 .7689(16) .8342(7) .4361(5) .206(14) Uani ? ? .25000 ? ? C0 .7073(13) .751(4) .3747(11) .073(8) Uiso ? ? .25000 ? ? H1 .65125 .67426 .09722 .10000 Uiso ? ? 1.00000 ? ? H3 .51758 .57281 .30042 .09500 Uiso ? ? 1.00000 ? ? H42a .41250 .75390 .48423 .40000 Uiso ? ? 1.00000 ? ? H42b .41012 .80757 .40957 .40000 Uiso ? ? 1.00000 ? ? H42c .49982 .78420 .44662 .40000 Uiso ? ? 1.00000 ? ? H43a .51892 .60846 .44526 .22000 Uiso ? ? 1.00000 ? ? H43b .44345 .55927 .41004 .22000 Uiso ? ? 1.00000 ? ? H43c .43022 .60985 .48223 .22000 Uiso ? ? 1.00000 ? ? H44a .32174 .72988 .34765 .30000 Uiso ? ? 1.00000 ? ? H44b .34735 .64248 .31462 .30000 Uiso ? ? 1.00000 ? ? H44c .32116 .63503 .40210 .30000 Uiso ? ? 1.00000 ? ? H5 .47137 .82270 .30144 .10000 Uiso ? ? 1.00000 ? ? H0 .69477 .81102 .35946 .12000 Uiso ? ? .25000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 .082(3) .078(3) .067(3) .003(3) .015(2) -.007(2) C1 .050(4) .079(5) .059(4) -.004(3) -.007(3) -.015(4) C2 .047(4) .071(4) .074(4) -.012(3) .000(3) -.020(4) S2 .0723(12) .0672(12) .0844(13) -.0083(10) .0096(11) -.0264(10) C3 .071(5) .073(5) .078(5) -.012(4) .018(4) -.002(4) C4 .088(5) .073(4) .085(5) -.009(4) .024(4) -.010(4) C41 .143(7) .119(7) .102(6) -.003(7) .068(6) -.012(6) C42 .62(3) .165(11) .190(13) -.072(18) .257(17) -.097(11) C43 .179(11) .212(12) .094(6) -.008(10) .069(7) .001(7) C44 .132(10) .313(17) .215(12) .012(11) .086(10) .073(13) C5 .064(4) .091(5) .080(5) -.002(4) .006(4) -.035(4) C6 .062(4) .069(5) .071(4) .002(3) -.013(3) -.017(3) Cl1 .185(3) .185(3) .086(3) .00000 .00000 .00000 Cl2 .26(2) .47(4) .148(10) -.213(19) -.046(14) .09(2) Cl3 .39(3) .127(8) .097(6) .132(17) -.068(12) -.067(6) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published O1 C1 . . 1.366(7) ? O1 H1 . . .958(4) ? C1 C2 . . 1.386(9) ? C1 C6 . . 1.394(9) ? C2 S2 . . 1.780(6) ? C2 C3 . . 1.394(9) ? S2 C6 . '7 655' 1.770(6) ? C3 C4 . . 1.382(9) ? C3 H3 . . .987(6) ? C4 C41 . . 1.521(11) ? C4 C5 . . 1.375(10) ? C41 C42 . . 1.472(17) ? C41 C43 . . 1.476(15) ? C41 C44 . . 1.510(15) ? C42 H42a . . .982(16) ? C42 H42b . . .970(17) ? C42 H42c . . .97(2) ? C43 H43a . . .938(12) ? C43 H43b . . .982(12) ? C43 H43c . . .981(10) ? C44 H44a . . 1.041(17) ? C44 H44b . . .977(14) ? C44 H44c . . .962(14) ? C5 C6 . . 1.393(9) ? C5 H5 . . .956(7) ? Cl1 C0 . . 1.52(2) ? Cl1 C0 . '3 665' 1.52(2) ? Cl1 C0 . '6 565' 1.52(2) ? Cl1 C0 . '7 655' 1.52(2) ? Cl2 C0 . . 1.37(5) ? Cl2 Cl3 . '3 665' 1.01(4) ? Cl2 Cl3 . '7 655' 1.25(4) ? Cl2 C0 . '7 655' 1.48(5) ? Cl2 H0 . '7 655' 1.141(13) ? Cl3 C0 . . 1.96(4) ? Cl3 C0 . '3 665' 1.76(5) ? Cl3 Cl3 . '6 565' 1.93(3) ? Cl3 C0 . '6 565' 1.28(3) ? Cl3 Cl3 . '7 655' 1.93(3) ? C0 H0 . . 1.01(6) ? C0 C0 . '3 665' 1.35(3) ? C0 C0 . '6 565' .96(6) ? C0 C0 . '7 655' .96(6) ? C0 H0 . '7 655' .97(5) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published C1 O1 H1 . . . 108.8(4) ? O1 C1 C2 . . . 121.2(5) ? O1 C1 C6 . . . 119.4(5) ? C2 C1 C6 . . . 119.4(5) ? C1 C2 S2 . . . 120.6(5) ? C1 C2 C3 . . . 119.6(6) ? S2 C2 C3 . . . 119.7(5) ? C2 S2 C6 . . '7 655' 101.3(3) ? C2 C3 C4 . . . 123.0(6) ? C2 C3 H3 . . . 118.5(6) ? C4 C3 H3 . . . 118.5(6) ? C3 C4 C41 . . . 122.6(6) ? C3 C4 C5 . . . 115.1(6) ? C41 C4 C5 . . . 122.0(7) ? C4 C41 C42 . . . 110.4(9) ? C4 C41 C43 . . . 112.4(8) ? C4 C41 C44 . . . 107.0(7) ? C42 C41 C43 . . . 110.4(9) ? C42 C41 C44 . . . 111.4(13) ? C43 C41 C44 . . . 105.2(10) ? C41 C42 H42a . . . 107.5(13) ? C41 C42 H42b . . . 105.9(13) ? C41 C42 H42c . . . 115.7(17) ? H42a C42 H42b . . . 105(2) ? H42a C42 H42c . . . 110.4(15) ? H42b C42 H42c . . . 111.4(15) ? C41 C43 H43a . . . 115.8(11) ? C41 C43 H43b . . . 113.5(9) ? C41 C43 H43c . . . 111.3(10) ? H43a C43 H43b . . . 107.8(12) ? H43a C43 H43c . . . 107.1(9) ? H43b C43 H43c . . . 99.9(11) ? C41 C44 H44a . . . 106.1(12) ? C41 C44 H44b . . . 108.1(10) ? C41 C44 H44c . . . 107.5(10) ? H44a C44 H44b . . . 100.4(11) ? H44a C44 H44c . . . 124.6(12) ? H44b C44 H44c . . . 109.1(17) ? C4 C5 C6 . . . 124.7(6) ? C4 C5 H5 . . . 118.1(6) ? C6 C5 H5 . . . 116.9(6) ? C1 C6 C5 . . . 118.0(6) ? C1 C6 S2 . . '6 565' 120.3(5) ? C5 C6 S2 . . '6 565' 121.7(5) ? C0 Cl1 C0 . . '3 665' 53.0(11) ? C0 Cl1 C0 . . '6 565' 37(2) ? C0 Cl1 C0 . . '7 655' 37(2) ? C0 Cl1 C0 '3 665' . '6 565' 37(2) ? C0 Cl1 C0 '3 665' . '7 655' 37(2) ? C0 Cl1 C0 '6 565' . '7 655' 53.0(11) ? C0 Cl2 Cl3 . . '3 665' 94(2) ? C0 Cl2 Cl3 . . '7 655' 58(2) ? C0 Cl2 C0 . . '7 655' 39(2) ? C0 Cl2 H0 . . '7 655' 44.3(19) ? Cl3 Cl2 Cl3 '3 665' . '7 655' 117(3) ? Cl3 Cl2 C0 '3 665' . '7 655' 59(2) ? Cl3 Cl2 H0 '3 665' . '7 655' 92.7(19) ? Cl3 Cl2 C0 '7 655' . '7 655' 91(2) ? Cl3 Cl2 H0 '7 655' . '7 655' 98(2) ? C0 Cl2 H0 '7 655' . '7 655' 42.8(16) ? C0 Cl3 Cl2 . . '3 665' 93(2) ? C0 Cl3 C0 . . '3 665' 42.3(12) ? C0 Cl3 Cl2 . . '6 565' 49.1(15) ? C0 Cl3 Cl3 . . '6 565' 72.4(14) ? C0 Cl3 C0 . . '6 565' 25(2) ? C0 Cl3 Cl3 . . '7 655' 38.6(8) ? Cl2 Cl3 C0 '3 665' . '3 665' 51.0(18) ? Cl2 Cl3 Cl2 '3 665' . '6 565' 142(2) ? Cl2 Cl3 Cl3 '3 665' . '6 565' 35(2) ? Cl2 Cl3 C0 '3 665' . '6 565' 79(3) ? Cl2 Cl3 Cl3 '3 665' . '7 655' 122(2) ? C0 Cl3 Cl2 '3 665' . '6 565' 91.3(15) ? C0 Cl3 Cl3 '3 665' . '6 565' 40.4(11) ? C0 Cl3 C0 '3 665' . '6 565' 32(2) ? C0 Cl3 Cl3 '3 665' . '7 655' 76.8(12) ? Cl2 Cl3 Cl3 '6 565' . '6 565' 115.6(15) ? Cl2 Cl3 C0 '6 565' . '6 565' 65(3) ? Cl2 Cl3 Cl3 '6 565' . '7 655' 27.8(14) ? Cl3 Cl3 C0 '6 565' . '6 565' 72(2) ? Cl3 Cl3 Cl3 '6 565' . '7 655' 90.0(9) ? C0 Cl3 Cl3 '6 565' . '7 655' 63(2) ? Cl1 C0 Cl2 . . . 136(4) ? Cl1 C0 Cl3 . . . 106(2) ? Cl1 C0 H0 . . . 82(2) ? Cl1 C0 Cl3 . . '3 665' 116(3) ? Cl1 C0 C0 . . '3 665' 63.5(12) ? Cl1 C0 Cl2 . . '6 565' 127(4) ? Cl1 C0 C0 . . '6 565' 72(2) ? Cl1 C0 Cl3 . . '7 655' 167(5) ? Cl1 C0 C0 . . '7 655' 72(2) ? Cl1 C0 H0 . . '7 655' 83(2) ? Cl2 C0 Cl3 . . . 108.2(15) ? Cl2 C0 H0 . . . 137(3) ? Cl2 C0 Cl3 . . '3 665' 34.9(18) ? Cl2 C0 C0 . . '3 665' 111(4) ? Cl2 C0 Cl2 . . '6 565' 97(2) ? Cl2 C0 C0 . . '6 565' 138(3) ? Cl2 C0 Cl3 . . '7 655' 56(2) ? Cl2 C0 C0 . . '7 655' 76(4) ? Cl2 C0 H0 . . '7 655' 55(3) ? Cl3 C0 H0 . . . 67(2) ? Cl3 C0 Cl3 . . '3 665' 94.4(11) ? Cl3 C0 C0 . . '3 665' 61(3) ? Cl3 C0 Cl2 . . '6 565' 39.8(18) ? Cl3 C0 C0 . . '6 565' 34.3(19) ? Cl3 C0 Cl3 . . '7 655' 70(2) ? Cl3 C0 C0 . . '7 655' 98(3) ? Cl3 C0 H0 . . '7 655' 156(3) ? H0 C0 Cl3 . . '3 665' 158(3) ? H0 C0 C0 . . '3 665' 103(4) ? H0 C0 Cl2 . . '6 565' 50(2) ? H0 C0 C0 . . '6 565' 59(4) ? H0 C0 Cl3 . . '7 655' 85(3) ? H0 C0 C0 . . '7 655' 145(4) ? H0 C0 H0 . . '7 655' 137(2) ? Cl3 C0 C0 '3 665' . '3 665' 77(3) ? Cl3 C0 Cl2 '3 665' . '6 565' 107.4(14) ? Cl3 C0 C0 '3 665' . '6 565' 112(3) ? Cl3 C0 Cl3 '3 665' . '7 655' 77(2) ? Cl3 C0 C0 '3 665' . '7 655' 45(3) ? Cl3 C0 H0 '3 665' . '7 655' 62(3) ? C0 C0 Cl2 '3 665' . '6 565' 101(4) ? C0 C0 C0 '3 665' . '6 565' 45(4) ? C0 C0 Cl3 '3 665' . '7 655' 121(2) ? C0 C0 C0 '3 665' . '7 655' 45(4) ? C0 C0 H0 '3 665' . '7 655' 106(4) ? Cl2 C0 C0 '6 565' . '6 565' 65(4) ? Cl2 C0 Cl3 '6 565' . '7 655' 42(2) ? Cl2 C0 C0 '6 565' . '7 655' 134(3) ? Cl2 C0 H0 '6 565' . '7 655' 147(2) ? C0 C0 Cl3 '6 565' . '7 655' 102(4) ? C0 C0 C0 '6 565' . '7 655' 90(4) ? C0 C0 H0 '6 565' . '7 655' 148(4) ? Cl3 C0 C0 '7 655' . '7 655' 121(3) ? Cl3 C0 H0 '7 655' . '7 655' 106(3) ? C0 C0 H0 '7 655' . '7 655' 63(4) ? C0 H0 Cl2 . . '6 565' 87(2) ? C0 H0 C0 . . '6 565' 58(2) ? Cl2 H0 C0 '6 565' . '6 565' 81(2) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O1 O1 4.028(6) . '3 665' ? O1 O1 2.848(6) . '7 655' ? O1 O1 2.848(6) . '6 565' ? O1 C1 3.592(7) . '6 565' ? O1 C1 3.627(7) . '7 655' ? O1 C2 3.653(8) . '6 565' ? O1 C2 2.397(7) . . ? O1 S2 3.024(5) . . ? O1 S2 2.979(5) . '6 565' ? O1 C3 3.661(8) . . ? O1 C5 3.640(8) . . ? O1 C6 2.384(7) . . ? O1 Cl1 3.818(6) . . ? O1 Cl2 3.507(17) . '16 554' ? O1 Cl2 3.575(18) . '12 564' ? O1 Cl3 3.854(14) . '10 654' ? O1 Cl3 3.093(9) . '13 664' ? O1 H1 2.093(4) . '6 565' ? C1 S2 2.751(7) . '6 565' ? C1 S2 2.756(7) . . ? C1 C3 2.402(9) . . ? C1 C4 2.833(9) . . ? C1 C5 2.389(9) . . ? C1 H1 1.905(6) . . ? C2 C4 2.440(9) . . ? C2 C5 2.728(9) . . ? C2 C6 2.400(9) . . ? C2 C6 2.745(9) . '7 655' ? C2 H1 2.410(6) . . ? C2 H3 2.056(6) . . ? S2 S2 4.626(3) . '8 665' ? S2 C3 2.751(7) . . ? S2 C43 3.969(12) . '8 665' ? S2 C5 2.769(7) . '7 655' ? S2 H1 2.424(2) . . ? S2 H3 2.828(2) . . ? S2 H3 3.169(2) . '8 665' ? S2 H43b 3.032(2) . '8 665' ? S2 H43c 3.671(2) . '16 554' ? S2 H5 2.834(2) . '7 655' ? C3 C41 2.547(11) . . ? C3 C43 2.893(11) . . ? C3 C5 2.327(9) . . ? C3 C6 2.759(9) . . ? C4 C42 2.458(16) . . ? C4 C43 2.490(12) . . ? C4 C44 2.436(14) . . ? C4 C6 2.452(9) . . ? C4 H3 2.046(7) . . ? C4 H42b 2.690(7) . . ? C4 H42c 2.668(7) . . ? C4 H44b 2.393(7) . . ? C4 H5 2.011(7) . . ? C41 C5 2.534(11) . . ? C41 H42a 2.000(9) . . ? C41 H42b 1.972(9) . . ? C41 H42c 2.085(9) . . ? C41 H43a 2.064(9) . . ? C41 H43b 2.074(9) . . ? C41 H43c 2.047(9) . . ? C41 H44a 2.058(9) . . ? C41 H44b 2.038(9) . . ? C41 H44c 2.021(10) . . ? C41 H5 2.673(9) . . ? C42 C43 2.42(2) . . ? C42 C44 2.46(2) . . ? C42 C5 2.879(16) . . ? C42 H43c 2.587(14) . . ? C42 H44a 2.52(2) . . ? C42 H5 2.553(14) . . ? C43 C44 2.372(17) . . ? C43 H3 2.558(9) . . ? C43 H42a 2.521(12) . . ? C43 H44c 2.310(12) . . ? C44 H42a 2.674(14) . . ? C44 H42b 2.505(17) . . ? C44 H43b 2.482(15) . . ? C44 H43c 2.632(13) . . ? C6 H5 2.015(6) . . ? Cl1 Cl2 2.68(2) . '6 565' ? Cl1 Cl2 2.68(2) . '7 655' ? Cl1 Cl2 2.68(2) . '3 665' ? Cl1 Cl2 2.68(2) . . ? Cl1 Cl3 2.782(10) . '6 565' ? Cl1 Cl3 2.782(10) . . ? Cl1 Cl3 2.782(10) . '3 665' ? Cl1 Cl3 2.782(10) . '7 655' ? Cl1 H0 1.700(3) . '7 655' ? Cl1 H0 1.700(3) . '6 565' ? Cl1 H0 1.700(3) . '3 665' ? Cl1 H0 1.700(3) . . ? Cl2 Cl2 2.14(4) . '6 565' ? Cl2 Cl2 2.14(4) . '7 655' ? Cl2 Cl2 3.03(4) . '3 665' ? Cl2 Cl3 2.72(4) . . ? Cl2 Cl3 2.61(3) . '6 565' ? Cl2 C0 2.25(4) . '3 665' ? Cl2 C0 2.18(5) . '6 565' ? Cl2 H43a 2.81(3) . . ? Cl2 H0 2.22(3) . . ? Cl2 H0 2.35(2) . '3 665' ? Cl3 Cl3 2.730(17) . '3 665' ? Cl3 C0 2.30(2) . '7 655' ? Cl3 H42c 2.645(11) . '6 565' ? Cl3 H0 1.812(17) . . ? Cl3 H0 1.558(13) . '6 565' ? Cl3 H0 2.870(14) . '7 655' ? Cl3 H0 2.717(11) . '3 665' ? C0 H0 1.85(4) . '3 665' ? C0 H0 1.87(3) . '6 565' ? H3 H43b 2.2479(9) . . ? H42a H42b 1.5515(6) . . ? H42a H42c 1.6020(5) . . ? H42a H43c 2.2969(10) . . ? H42a H44c 2.3670(9) . '14 656' ? H42b H42c 1.6020(6) . . ? H42b H44a 2.1508(6) . . ? H42b H5 2.1283(9) . . ? H43a H43b 1.5514(5) . . ? H43a H43c 1.5439(6) . . ? H43b H43c 1.5030(6) . . ? H43b H44c 2.2806(8) . . ? H43c H44c 2.2533(7) . . ? H44a H44a 2.3580(10) . '3 565' ? H44a H44b 1.5513(6) . . ? H44a H44c 1.7745(6) . . ? H44b H44b 2.2581(12) . '8 665' ? H44b H44c 1.5805(8) . . ? H0 H0 1.8418(8) . '6 565' ? H0 H0 1.8418(8) . '7 655' ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 1768 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 18 _reflns_limit_k_min 0 _reflns_limit_k_max 18 _reflns_limit_l_min 0 _reflns_limit_l_max 20 _reflns_number_observed 817 _reflns_d_resolution_high ? _reflns_d_resolution_low ? _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_theta_min ? _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 293 _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .141 _refine_ls_wR_factor_all .114 _refine_ls_goodness_of_fit_all 1.664 _refine_ls_shift/su_mean .0083 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_F_meas_friedel _refln_F_sigma_friedel _refln_F_squared_meas_friedel _refln_F_squared_sigma_friedel #===END data_global _audit_creation_method Xtal3.6 _audit_creation_date 99-07-25 _audit_update_record ? #============================================================================== # (Publishing Staff Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 1. SUBMISSION DETAILS #---------------------- _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Department of Chemistry University of Western Australia Nedlands Western Australia 6907 Australia ; _publ_contact_author_email bws@crystal.uwa.edu.au _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 _publ_contact_letter ; ? #<< contact letter ; _publ_requested_journal 'Inorg.Chem.' _publ_requested_category ? _publ_section_title ; ? #<< paper title text ; _publ_section_title_footnote ; ? #<< paper footnote text ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Skelton, Brian W.' . ; Department of Chemistry. University of Western Australia, Nedlands, WA 6907 Australia. ; _publ_section_synopsis ; ? #<< synopsis if FI,CI,CM,CO papers ; _publ_section_abstract ; ? #<< abstract text ; _publ_section_comment ; ? #<< scientific commentary text ; _publ_section_exptl_prep ; ? #<< material & crystal preparation text ; _publ_section_exptl_refinement ; ? #<< crystallographic methods used ; _publ_section_acknowledgements ; ? #<< acknowledgements text ; _publ_section_references ; Sheldrick, G M. (1996). SADABS. Pogram for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_s4py # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C45 H53 N1 O4 S4' _chemical_formula_moiety ? _chemical_formula_weight 800.19 _chemical_melting_point ? _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M P_4/n:2 _symmetry_space_group_name_Hall -p_4a loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,1/2-y,+z 1/2-y,+x,+z +y,1/2-x,+z -x,-y,-z 1/2+x,1/2+y,-z 1/2+y,-x,-z -y,1/2+x,-z _cell_length_a 13.095(2) _cell_length_b 13.095(2) _cell_length_c 12.887(2) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 2209.9(8) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.203 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2.8 _cell_measurement_theta_max 24.2 _cell_measurement_temperature 153 _exptl_absorpt_coefficient_mu .256 _exptl_crystal_description prism _exptl_crystal_size_max .35 _exptl_crystal_size_mid .35 _exptl_crystal_size_min .22 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; ? ; _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 25540 _reflns_number_total 2865 _reflns_Friedel_coverage 0 _reflns_number_gt 2261 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.04 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .058 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? #<< do not append units _diffrn_standards_decay_% 0 #<< do not append % _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .047 _refine_ls_wR_factor_ref .054 _refine_ls_goodness_of_fit_ref 1.283 _refine_ls_number_reflns 2261 _refine_ls_number_parameters 209 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment mixed _refine_ls_shift/su_max .018 _refine_diff_density_min -.362 _refine_diff_density_max .506 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 90 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 106 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 2 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 8 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 8 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 .31829(11) .38417(11) .46088(12) .0318(7) Uani ? ? 1.00000 ? ? C1 .34661(13) .43672(13) .54720(14) .0245(8) Uani ? ? 1.00000 ? ? C2 .27904(13) .50706(13) .59224(15) .0258(8) Uani ? ? 1.00000 ? ? C3 .30876(14) .56263(14) .67875(16) .0294(9) Uani ? ? 1.00000 ? ? C4 .40496(15) .55123(15) .72415(16) .0313(10) Uani ? ? 1.00000 ? ? C41 .43497(18) .61726(19) .8173(2) .0444(13) Uani ? ? 1.00000 ? ? C42 .5395(3) .5929(4) .8582(4) .072(3) Uani ? ? .816(6) ? ? C43 .3555(3) .6005(3) .9057(3) .058(2) Uani ? ? .816(6) ? ? C44 .4302(3) .7296(3) .7847(3) .056(2) Uani ? ? .816(6) ? ? C42' .471(2) .5497(16) .9033(13) .082(14) Uani ? ? .184(6) ? ? C43' .3719(16) .7049(18) .8422(17) .083(14) Uani ? ? .184(6) ? ? C44' .5501(12) .6743(13) .7813(12) .055(9) Uani ? ? .184(6) ? ? C5 .47091(14) .48053(14) .67899(16) .0297(9) Uani ? ? 1.00000 ? ? C6 .44307(13) .42345(13) .59218(15) .0264(9) Uani ? ? 1.00000 ? ? S .53400(3) .34067(3) .53238(4) .0285(2) Uani ? ? 1.00000 ? ? N01 .25000 .25000 .7724(8) .175(8) Uani ? ? 1.00000 ? ? C02 .2373(12) .3375(8) .8289(9) .148(10) Uani ? ? .50000 ? ? C03 .2399(10) .3376(5) .9254(8) .121(7) Uani ? ? .50000 ? ? C04 .25000 .25000 .9733(5) .105(4) Uani ? ? 1.00000 ? ? H1 .347(4) .336(4) .448(4) .17(2) Uiso ? ? 1.00000 ? ? H3 .2599(18) .6098(17) .7051(18) .036(6) Uiso ? ? 1.00000 ? ? H42a .557(3) .631(3) .918(4) .086(13) Uiso ? ? .816(6) ? ? H42b .592(4) .608(4) .803(4) .090(15) Uiso ? ? .816(6) ? ? H42c .542(3) .513(4) .885(3) .080(14) Uiso ? ? .816(6) ? ? H43a .380(3) .644(3) .970(3) .071(11) Uiso ? ? .816(6) ? ? H43b .354(3) .528(3) .925(3) .056(10) Uiso ? ? .816(6) ? ? H43c .286(3) .620(2) .880(3) .052(9) Uiso ? ? .816(6) ? ? H44a .451(3) .776(3) .847(3) .067(11) Uiso ? ? .816(6) ? ? H44b .355(3) .747(3) .763(3) .069(11) Uiso ? ? .816(6) ? ? H44c .482(3) .745(3) .725(3) .061(10) Uiso ? ? .816(6) ? ? H42'a .50615 .58046 .95970 .15300 Uiso ? ? .184(6) ? ? H42'b .54605 .51218 .87007 .09000 Uiso ? ? .184(6) ? ? H42'c .44004 .49062 .91914 .15300 Uiso ? ? .184(6) ? ? H43'a .40513 .75241 .88934 .18500 Uiso ? ? .184(6) ? ? H43'b .30878 .70627 .83730 .18500 Uiso ? ? .184(6) ? ? H43'c .39149 .75919 .76995 .07400 Uiso ? ? .184(6) ? ? H44'a .57775 .71305 .83311 .21000 Uiso ? ? .184(6) ? ? H44'b .54228 .71120 .71827 .21000 Uiso ? ? .184(6) ? ? H44'c .59971 .61815 .76460 .21000 Uiso ? ? .184(6) ? ? H5 .5388(17) .4680(17) .7050(17) .033(6) Uiso ? ? 1.00000 ? ? H02 .23277 .40165 .79187 .19100 Uiso ? ? .50000 ? ? H03 .22799 .39957 .96133 .15100 Uiso ? ? .50000 ? ? H04 .25000 .25001 1.04761 .12600 Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 .0297(7) .0307(7) .0349(7) .0010(5) -.0007(6) -.0039(6) C1 .0230(8) .0208(8) .0298(9) -.0031(6) .0028(7) .0033(7) C2 .0214(8) .0216(8) .0344(9) -.0003(6) .0011(7) .0048(7) C3 .0269(9) .0263(9) .0351(10) .0032(7) .0038(8) -.0004(8) C4 .0301(9) .0298(9) .0338(10) .0011(7) -.0014(8) -.0027(8) C41 .0421(12) .0467(12) .0443(13) .0076(10) -.0076(10) -.0151(10) C42 .050(2) .093(4) .072(3) .019(2) -.026(2) -.043(3) C43 .062(2) .071(3) .0400(17) .0019(18) .0001(16) -.0146(17) C44 .058(2) .0434(17) .066(2) -.0071(15) -.002(2) -.0211(16) C42' .14(2) .077(12) .035(8) -.023(13) -.029(11) .001(8) C43' .066(12) .106(16) .077(14) .037(12) -.025(11) -.055(13) C44' .055(9) .057(9) .053(9) -.020(7) -.000(7) -.014(7) C5 .0238(9) .0281(9) .0372(10) .0006(7) -.0018(8) .0016(8) C6 .0237(8) .0209(8) .0344(10) -.0001(6) .0042(7) .0030(7) S .0230(2) .0230(2) .0397(3) -.00008(17) .00734(18) .0021(2) N01 .229(9) .229(9) .068(6) .00000 .00000 .00000 C02 .183(11) .117(9) .144(10) -.040(9) -.052(10) .096(8) C03 .209(11) .044(4) .110(7) .007(5) .077(8) .000(4) C04 .137(5) .137(5) .040(4) .00000 .00000 .00000 # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published O1 C1 . . 1.360(2) ? O1 H1 . . .75(5) ? C1 C2 . . 1.403(2) ? C1 C6 . . 1.401(2) ? C2 C3 . . 1.387(3) ? C2 S . 3 1.7824(18) ? C3 C4 . . 1.397(3) ? C3 H3 . . .95(2) ? C4 C41 . . 1.531(3) ? C4 C5 . . 1.393(3) ? C41 C42 . . 1.501(5) ? C41 C43 . . 1.558(4) ? C41 C44 . . 1.532(4) ? C41 C42' . . 1.50(2) ? C41 C43' . . 1.45(2) ? C41 C44' . . 1.746(16) ? C42 C42' . . 1.21(3) ? C42 C44' . . 1.462(17) ? C42 H42a . . .95(5) ? C42 H42b . . 1.01(5) ? C42 H42c . . 1.11(5) ? C42 H42'a . . 1.389(5) ? C42 H42'b . . 1.071(5) ? C42 H44'c . . 1.478(5) ? C43 C42' . . 1.66(3) ? C43 C43' . . 1.61(2) ? C43 H43a . . 1.05(4) ? C43 H43b . . .98(4) ? C43 H43c . . 1.00(4) ? C44 C43' . . 1.11(2) ? C44 C44' . . 1.730(16) ? C44 H44a . . 1.05(4) ? C44 H44b . . 1.05(4) ? C44 H44c . . 1.05(4) ? C44 H43'a . . 1.420(4) ? C44 H43'c . . .665(4) ? C42' H42c . . 1.07(5) ? C42' H42'a . . .95(2) ? C42' H42'b . . 1.17(3) ? C42' H42'c . . .90(2) ? C43' H44a . . 1.40(4) ? C43' H44b . . 1.18(5) ? C43' H43'a . . .97(2) ? C43' H43'b . . .83(2) ? C43' H43'c . . 1.20(2) ? C44' H42b . . 1.06(5) ? C44' H44c . . 1.48(4) ? C44' H44'a . . .914(16) ? C44' H44'b . . .950(16) ? C44' H44'c . . 1.004(16) ? C5 C6 . . 1.394(3) ? C5 H5 . . .96(2) ? C6 S . . 1.7851(18) ? N01 C02 . . 1.368(12) ? N01 C02 . 2 1.368(12) ? N01 C02 . 3 1.368(12) ? N01 C02 . 4 1.368(12) ? C02 C03 . . 1.243(15) ? C02 H02 . . .967(11) ? C02 C02 . 3 1.638(19) ? C02 C02 . 4 1.638(19) ? C03 C04 . . 1.310(8) ? C03 H03 . . .947(8) ? C03 C03 . 3 1.634(15) ? C03 C03 . 4 1.634(15) ? C04 H04 . . .957(7) ? H42b H44'c . . .53(5) ? H42c H42'b . . .20(4) ? H44a H43'a . . .87(4) ? H44b H43'c . . .52(4) ? H44c H44'b . . .91(4) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published C1 O1 H1 . . . 118(4) ? O1 C1 C2 . . . 119.92(15) ? O1 C1 C6 . . . 121.45(16) ? C2 C1 C6 . . . 118.62(16) ? C1 C2 C3 . . . 120.00(16) ? C1 C2 S . . 3 120.37(14) ? C3 C2 S . . 3 119.39(14) ? C2 C3 C4 . . . 122.25(17) ? C2 C3 H3 . . . 116.0(14) ? C4 C3 H3 . . . 121.7(14) ? C3 C4 C41 . . . 119.97(18) ? C3 C4 C5 . . . 117.06(18) ? C41 C4 C5 . . . 122.94(18) ? C4 C41 C42 . . . 112.9(3) ? C4 C41 C43 . . . 108.8(2) ? C4 C41 C44 . . . 108.5(2) ? C4 C41 C42' . . . 109.2(8) ? C4 C41 C43' . . . 118.3(9) ? C4 C41 C44' . . . 104.8(5) ? C42 C41 C43 . . . 108.8(3) ? C42 C41 C44 . . . 109.8(3) ? C42 C41 C42' . . . 47.4(11) ? C42 C41 C43' . . . 127.6(9) ? C42 C41 C44' . . . 52.9(6) ? C43 C41 C44 . . . 107.9(3) ? C43 C41 C42' . . . 65.7(11) ? C43 C41 C43' . . . 64.5(9) ? C43 C41 C44' . . . 146.2(6) ? C44 C41 C42' . . . 141.7(8) ? C44 C41 C43' . . . 43.7(9) ? C44 C41 C44' . . . 63.3(6) ? C42' C41 C43' . . . 119.1(12) ? C42' C41 C44' . . . 100.1(12) ? C43' C41 C44' . . . 102.2(10) ? C41 C42 C42' . . . 66.1(12) ? C41 C42 C44' . . . 72.2(7) ? C41 C42 H42a . . . 113(3) ? C41 C42 H42b . . . 110(3) ? C41 C42 H42c . . . 110(2) ? C41 C42 H42'a . . . 93.9(3) ? C41 C42 H42'b . . . 109.5(4) ? C41 C42 H44'c . . . 98.8(3) ? C42' C42 C44' . . . 137.7(14) ? C42' C42 H42a . . . 92(3) ? C42' C42 H42b . . . 160(3) ? C42' C42 H42c . . . 55(3) ? C42' C42 H42'a . . . 42.1(9) ? C42' C42 H42'b . . . 61.8(11) ? C42' C42 H44'c . . . 153.3(10) ? C44' C42 H42a . . . 99(3) ? C44' C42 H42b . . . 47(3) ? C44' C42 H42c . . . 155(2) ? C44' C42 H42'a . . . 138.9(7) ? C44' C42 H42'b . . . 144.0(8) ? C44' C42 H44'c . . . 39.9(6) ? H42a C42 H42b . . . 108(4) ? H42a C42 H42c . . . 103(4) ? H42a C42 H42'a . . . 51(3) ? H42a C42 H42'b . . . 112(3) ? H42a C42 H44'c . . . 115(3) ? H42b C42 H42c . . . 113(4) ? H42b C42 H42'a . . . 154(3) ? H42b C42 H42'b . . . 104(3) ? H42b C42 H44'c . . . 11(3) ? H42c C42 H42'a . . . 66(2) ? H42c C42 H42'b . . . 11(2) ? H42c C42 H44'c . . . 117(2) ? H42'a C42 H42'b . . . 77.0(3) ? H42'a C42 H44'c . . . 164.2(4) ? H42'b C42 H44'c . . . 107.2(4) ? C41 C43 C42' . . . 55.4(7) ? C41 C43 C43' . . . 54.5(8) ? C41 C43 H43a . . . 108(2) ? C41 C43 H43b . . . 109(2) ? C41 C43 H43c . . . 109(2) ? C42' C43 C43' . . . 102.1(11) ? C42' C43 H43a . . . 87(2) ? C42' C43 H43b . . . 68(2) ? C42' C43 H43c . . . 158(2) ? C43' C43 H43a . . . 85(2) ? C43' C43 H43b . . . 162(2) ? C43' C43 H43c . . . 75(2) ? H43a C43 H43b . . . 109(3) ? H43a C43 H43c . . . 113(3) ? H43b C43 H43c . . . 108(3) ? C41 C44 C43' . . . 64.3(12) ? C41 C44 C44' . . . 64.4(6) ? C41 C44 H44a . . . 110(2) ? C41 C44 H44b . . . 109(2) ? C41 C44 H44c . . . 111(2) ? C41 C44 H43'a . . . 87.2(2) ? C41 C44 H43'c . . . 132.0(5) ? C43' C44 C44' . . . 121.2(13) ? C43' C44 H44a . . . 81(2) ? C43' C44 H44b . . . 66(2) ? C43' C44 H44c . . . 173(2) ? C43' C44 H43'a . . . 43.1(12) ? C43' C44 H43'c . . . 80.6(12) ? C44' C44 H44a . . . 91(2) ? C44' C44 H44b . . . 159(2) ? C44' C44 H44c . . . 58(2) ? C44' C44 H43'a . . . 108.8(6) ? C44' C44 H43'c . . . 158.1(7) ? H44a C44 H44b . . . 109(3) ? H44a C44 H44c . . . 107(3) ? H44a C44 H43'a . . . 38(2) ? H44a C44 H43'c . . . 95(2) ? H44b C44 H44c . . . 111(3) ? H44b C44 H43'a . . . 90(2) ? H44b C44 H43'c . . . 24(2) ? H44c C44 H43'a . . . 144(2) ? H44c C44 H43'c . . . 100(2) ? H43'a C44 H43'c . . . 88.5(4) ? C41 C42' C42 . . . 66.5(9) ? C41 C42' C43 . . . 58.9(10) ? C41 C42' H42c . . . 113(3) ? C41 C42' H42'a . . . 118.0(18) ? C41 C42' H42'b . . . 104.0(13) ? C41 C42' H42'c . . . 122(2) ? C42 C42' C43 . . . 119.8(15) ? C42 C42' H42c . . . 58(3) ? C42 C42' H42'a . . . 79(2) ? C42 C42' H42'b . . . 53.5(12) ? C42 C42' H42'c . . . 148(2) ? C43 C42' H42c . . . 168(3) ? C43 C42' H42'a . . . 104.8(18) ? C43 C42' H42'b . . . 159.4(15) ? C43 C42' H42'c . . . 86(2) ? H42c C42' H42'a . . . 87(3) ? H42c C42' H42'b . . . 9(2) ? H42c C42' H42'c . . . 93(3) ? H42'a C42' H42'b . . . 93(2) ? H42'a C42' H42'c . . . 114.3(18) ? H42'b C42' H42'c . . . 95.9(19) ? C41 C43' C43 . . . 61.0(9) ? C41 C43' C44 . . . 72.1(12) ? C41 C43' H44a . . . 97(2) ? C41 C43' H44b . . . 106(2) ? C41 C43' H43'a . . . 112.9(18) ? C41 C43' H43'b . . . 125(2) ? C41 C43' H43'c . . . 100.1(15) ? C43 C43' C44 . . . 132.7(18) ? C43 C43' H44a . . . 130(2) ? C43 C43' H44b . . . 144(3) ? C43 C43' H43'a . . . 106.6(17) ? C43 C43' H43'b . . . 85.6(17) ? C43 C43' H43'c . . . 158(2) ? C44 C43' H44a . . . 47.7(18) ? C44 C43' H44b . . . 54(2) ? C44 C43' H43'a . . . 85.6(17) ? C44 C43' H43'b . . . 129(2) ? C44 C43' H43'c . . . 33.2(7) ? H44a C43' H44b . . . 83(3) ? H44a C43' H43'a . . . 38.0(18) ? H44a C43' H43'b . . . 137(3) ? H44a C43' H43'c . . . 58.8(18) ? H44b C43' H43'a . . . 109(3) ? H44b C43' H43'b . . . 75(3) ? H44b C43' H43'c . . . 25(2) ? H43'a C43' H43'b . . . 119(3) ? H43'a C43' H43'c . . . 90.6(18) ? H43'b C43' H43'c . . . 98(2) ? C41 C44' C42 . . . 54.9(6) ? C41 C44' C44 . . . 52.3(5) ? C41 C44' H42b . . . 92(3) ? C41 C44' H44c . . . 82.8(16) ? C41 C44' H44'a . . . 112.7(13) ? C41 C44' H44'b . . . 110.6(12) ? C41 C44' H44'c . . . 107.6(12) ? C42 C44' C44 . . . 101.6(9) ? C42 C44' H42b . . . 44(3) ? C42 C44' H44c . . . 137.0(18) ? C42 C44' H44'a . . . 87.0(12) ? C42 C44' H44'b . . . 159.9(16) ? C42 C44' H44'c . . . 70.9(10) ? C44 C44' H42b . . . 143(3) ? C44 C44' H44c . . . 37.0(15) ? C44 C44' H44'a . . . 96.2(12) ? C44 C44' H44'b . . . 73.2(10) ? C44 C44' H44'c . . . 154.0(14) ? H42b C44' H44c . . . 162(3) ? H42b C44' H44'a . . . 93(3) ? H42b C44' H44'b . . . 134(3) ? H42b C44' H44'c . . . 29(3) ? H44c C44' H44'a . . . 105(2) ? H44c C44' H44'b . . . 36.5(16) ? H44c C44' H44'c . . . 138(2) ? H44'a C44' H44'b . . . 112.7(17) ? H44'a C44' H44'c . . . 107.9(15) ? H44'b C44' H44'c . . . 105.0(15) ? C4 C5 C6 . . . 121.96(18) ? C4 C5 H5 . . . 122.7(13) ? C6 C5 H5 . . . 115.4(13) ? C1 C6 C5 . . . 120.10(16) ? C1 C6 S . . . 119.88(14) ? C5 C6 S . . . 119.84(14) ? C6 S C2 . . 4 102.43(9) ? C02 N01 C02 . . 2 115.7(10) ? C02 N01 C02 . . 3 73.5(9) ? C02 N01 C02 . . 4 73.5(9) ? C02 N01 C02 2 . 3 73.5(9) ? C02 N01 C02 2 . 4 73.5(9) ? C02 N01 C02 3 . 4 115.7(10) ? N01 C02 C03 . . . 122.0(10) ? N01 C02 H02 . . . 118.1(11) ? N01 C02 C02 . . 3 53.2(6) ? N01 C02 C02 . . 4 53.2(7) ? C03 C02 H02 . . . 119.6(11) ? C03 C02 C02 . . 3 91.0(9) ? C03 C02 C02 . . 4 88.8(10) ? H02 C02 C02 . . 3 131.2(13) ? H02 C02 C02 . . 4 124.7(13) ? C02 C02 C02 3 . 4 90.0(8) ? C02 C03 C04 . . . 118.3(8) ? C02 C03 H03 . . . 119.0(9) ? C02 C03 C03 . . 3 89.0(9) ? C02 C03 C03 . . 4 91.2(10) ? C04 C03 H03 . . . 122.4(9) ? C04 C03 C03 . . 3 51.4(5) ? C04 C03 C03 . . 4 51.4(5) ? H03 C03 C03 . . 3 124.7(11) ? H03 C03 C03 . . 4 131.4(11) ? C03 C03 C03 3 . 4 90.0(6) ? C03 C04 H04 . . . 118.1(5) ? C03 C04 C03 . . 2 123.7(8) ? C03 C04 C03 . . 3 77.1(8) ? C03 C04 C03 . . 4 77.1(8) ? H04 C04 C03 . . 2 118.2(5) ? H04 C04 C03 . . 3 118.2(5) ? H04 C04 C03 . . 4 118.2(5) ? C03 C04 C03 2 . 3 77.1(8) ? C03 C04 C03 2 . 4 77.1(8) ? C03 C04 C03 3 . 4 123.7(8) ? C42 H42b C44' . . . 90(4) ? C42 H42b H44'c . . . 148(8) ? C44' H42b H44'c . . . 69(5) ? C42 H42c C42' . . . 67(3) ? C42 H42c H42'b . . . 75(13) ? C42' H42c H42'b . . . 116(14) ? C44 H44a C43' . . . 51.8(19) ? C44 H44a H43'a . . . 95(3) ? C43' H44a H43'a . . . 44(2) ? C44 H44b C43' . . . 59(2) ? C44 H44b H43'c . . . 31(3) ? C43' H44b H43'c . . . 79(5) ? C44 H44c C44' . . . 85(2) ? C44 H44c H44'b . . . 122(4) ? C44' H44c H44'b . . . 38.2(16) ? C42 H42'a C42' . . . 58.6(15) ? C42 H42'b C42' . . . 64.8(11) ? C42 H42'b H42c . . . 95(13) ? C42' H42'b H42c . . . 55(13) ? C44 H43'a C43' . . . 51.3(13) ? C44 H43'a H44a . . . 47(2) ? C43' H43'a H44a . . . 98(3) ? C44 H43'c C43' . . . 66.2(11) ? C44 H43'c H44b . . . 125(4) ? C43' H43'c H44b . . . 76(4) ? C44' H44'b H44c . . . 105(3) ? C42 H44'c C44' . . . 69.2(9) ? C42 H44'c H42b . . . 21(5) ? C44' H44'c H42b . . . 82(5) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O1 O1 2.788(2) . 4 ? O1 O1 2.788(2) . 3 ? O1 O1 3.943(2) . 2 ? O1 C1 3.574(2) . 4 ? O1 C1 3.554(2) . 3 ? O1 C2 2.392(2) . . ? O1 C2 3.680(2) . 4 ? O1 C3 3.655(2) . . ? O1 C44' 3.646(16) . '5 666' ? O1 C5 3.672(2) . . ? O1 C6 2.408(2) . . ? O1 C6 3.671(2) . 3 ? O1 S 3.0053(15) . 3 ? O1 S 3.0253(15) . . ? O1 H1 3.03(6) . 4 ? O1 H1 2.08(5) . 3 ? O1 H44c 3.12(4) . '7 466' ? O1 H44'b 3.1974(15) . '5 666' ? O1 H44'b 2.8678(15) . '7 466' ? O1 H44'c 3.0979(15) . '5 666' ? C1 C3 2.416(3) . . ? C1 C4 2.834(3) . . ? C1 C5 2.421(3) . . ? C1 S 2.7641(18) . . ? C1 S 2.7701(18) . 3 ? C1 H1 1.84(5) . . ? C2 C4 2.438(3) . . ? C2 C5 2.772(3) . . ? C2 C6 2.411(2) . . ? C2 C6 2.781(2) . 3 ? C2 H3 2.00(2) . . ? C3 C41 2.536(3) . . ? C3 C43' 2.93(2) . . ? C3 C5 2.380(3) . . ? C3 C6 2.768(3) . . ? C3 S 2.744(2) . 3 ? C4 C42 2.526(5) . . ? C4 C43 2.512(4) . . ? C4 C44 2.485(4) . . ? C4 C42' 2.47(2) . . ? C4 C43' 2.56(2) . . ? C4 C44' 2.599(16) . . ? C4 C6 2.437(3) . . ? C4 H3 2.06(2) . . ? C4 H43b 2.69(3) . . ? C4 H43c 2.70(3) . . ? C4 H44b 2.69(4) . . ? C4 H42'b 2.685(2) . . ? C4 H42'c 2.675(2) . . ? C4 H5 2.08(2) . . ? C41 C5 2.570(3) . . ? C41 H42a 2.07(4) . . ? C41 H42b 2.07(5) . . ? C41 H42c 2.15(5) . . ? C41 H43a 2.13(4) . . ? C41 H43b 2.10(4) . . ? C41 H43c 2.11(4) . . ? C41 H44a 2.13(4) . . ? C41 H44b 2.12(4) . . ? C41 H44c 2.14(4) . . ? C41 H42'a 2.114(3) . . ? C41 H42'b 2.115(2) . . ? C41 H42'c 2.116(3) . . ? C41 H43'a 2.036(2) . . ? C41 H43'b 2.039(2) . . ? C41 H43'c 2.037(2) . . ? C41 H44'a 2.261(2) . . ? C41 H44'b 2.262(2) . . ? C41 H44'c 2.262(2) . . ? C42 C43 2.488(6) . . ? C42 C44 2.481(6) . . ? C42 C43' 2.65(2) . . ? C42 C5 2.881(5) . . ? C42 H43a 2.63(4) . . ? C42 H44a 2.67(4) . . ? C42 H42'c 2.027(5) . . ? C42 H44'a 1.683(5) . . ? C42 H44'b 2.377(5) . . ? C42 H5 2.56(2) . . ? C43 C44 2.499(6) . . ? C43 H42a 2.67(4) . . ? C43 H44b 2.66(4) . . ? C43 H42'a 2.109(4) . . ? C43 H42'c 1.824(4) . . ? C43 H43'a 2.103(4) . . ? C43 H43'b 1.751(4) . . ? C44 C42' 2.86(2) . . ? C44 H42b 2.66(5) . . ? C44 H43c 2.67(3) . . ? C44 H43'b 1.755(4) . . ? C44 H44'a 2.043(4) . . ? C44 H44'b 1.716(4) . . ? C44 H44'c 2.670(4) . . ? C42' C42' 2.91(3) . '5 667' ? C42' C43' 2.54(3) . . ? C42' C44' 2.49(3) . . ? C42' H42a 1.56(5) . . ? C42' H42b 2.18(5) . . ? C42' H43a 1.92(5) . . ? C42' H43b 1.58(4) . . ? C42' H43c 2.61(5) . . ? C42' H42'a 2.47(2) . '5 667' ? C42' H42'c 2.62(2) . '5 667' ? C42' H44'c 2.61(2) . . ? C43' C44' 2.49(3) . . ? C43' H3 2.61(3) . . ? C43' H43a 1.84(5) . . ? C43' H43b 2.56(4) . . ? C43' H43c 1.66(4) . . ? C43' H44c 2.15(4) . . ? C43' H43'b 2.64(2) . '2 565' ? C44' H42a 1.86(5) . . ? C44' H42c 2.51(5) . . ? C44' H44a 2.04(4) . . ? C44' H42'a 2.670(16) . . ? C44' H42'b 2.412(16) . . ? C44' H43'a 2.567(16) . . ? C44' H43'c 2.360(16) . . ? C5 S 2.758(2) . . ? C5 H42'b 2.684(2) . . ? C6 H1 2.52(5) . . ? C6 H5 2.01(2) . . ? S H1 2.68(6) . . ? S H3 2.77(2) . 4 ? S H5 2.78(2) . . ? N01 C03 2.285(12) . . ? N01 C03 2.285(12) . 4 ? N01 C03 2.285(12) . 3 ? N01 C03 2.285(12) . 2 ? N01 C04 2.590(12) . . ? N01 H02 2.0144(12) . 2 ? N01 H02 2.0144(12) . 4 ? N01 H02 2.0144(12) . . ? N01 H02 2.0144(12) . 3 ? C02 C02 2.317(15) . 2 ? C02 C03 2.036(16) . 3 ? C02 C03 2.073(16) . 4 ? C02 C03 2.626(13) . 2 ? C02 C04 2.192(13) . . ? C02 H02 2.329(14) . 3 ? C02 H02 2.389(15) . 4 ? C02 H03 1.894(12) . . ? C03 C03 2.310(10) . 2 ? C03 H02 1.916(9) . . ? C03 H03 2.308(13) . 4 ? C03 H03 2.369(11) . 3 ? C03 H04 1.953(9) . . ? C04 H03 1.9857(6) . 4 ? C04 H03 1.9857(6) . 3 ? C04 H03 1.9857(6) . 2 ? C04 H03 1.9857(6) . . ? H1 H1 2.39(8) . 3 ? H1 H1 2.39(8) . 4 ? H3 H43c 2.29(4) . . ? H3 H44b 2.31(4) . . ? H3 H43'b 2.22(2) . . ? H42a H42b 1.58(7) . . ? H42a H42c 1.61(6) . . ? H42a H42'a 1.08(4) . . ? H42a H42'b 1.68(4) . . ? H42a H42'c 2.39(4) . . ? H42a H44'a 1.56(5) . . ? H42a H44'c 2.07(5) . . ? H42a H03 2.09(5) . '8 657' ? H42b H42c 1.76(7) . . ? H42b H42'a 2.34(5) . . ? H42b H42'b 1.64(5) . . ? H42b H44'a 1.44(5) . . ? H42b H44'b 1.86(5) . . ? H42b H5 2.34(5) . . ? H42c H42'a 1.39(5) . . ? H42c H42'c 1.44(4) . . ? H42c H44'c 2.21(5) . . ? H42c H5 2.40(5) . . ? H43a H43b 1.65(5) . . ? H43a H43c 1.71(5) . . ? H43a H42'a 1.86(4) . . ? H43a H42'c 2.25(4) . . ? H43a H43'a 1.80(4) . . ? H43a H43'b 2.11(4) . . ? H43b H43c 1.60(5) . . ? H43b H42'a 2.15(3) . . ? H43b H42'c 1.23(3) . . ? H43c H43'a 2.34(3) . . ? H43c H43'b 1.30(3) . . ? H44a H44b 1.71(5) . . ? H44a H44c 1.68(5) . . ? H44a H43'b 2.08(4) . . ? H44a H43'c 1.28(4) . . ? H44a H44'a 1.86(4) . . ? H44a H44'b 2.21(4) . . ? H44b H44c 1.73(5) . . ? H44b H43'a 1.76(4) . . ? H44b H43'b 1.25(4) . . ? H44c H43'a 2.35(4) . . ? H44c H43'c 1.33(4) . . ? H44c H44'a 1.93(4) . . ? H44c H44'c 2.33(4) . . ? H42'a H42'a 2.3548(3) . '5 667' ? H42'a H42'b 1.55133(16) . . ? H42'a H42'c 1.55136(16) . . ? H42'a H42'c 1.9496(2) . '5 667' ? H42'b H42'c 1.5514(2) . . ? H42'b H44'c 2.0656(2) . . ? H42'b H5 2.21(2) . . ? H43'a H43'b 1.55136(17) . . ? H43'a H43'c 1.5515(2) . . ? H43'b H43'b 1.9187(2) . '2 565' ? H43'b H43'c 1.55133(15) . . ? H43'c H44'b 2.1766(3) . . ? H44'a H44'b 1.5513(2) . . ? H44'a H44'c 1.55130(17) . . ? H44'b H44'c 1.55137(16) . . ? H44'c H5 2.26(2) . . ? H02 H03 2.1849(3) . . ? H03 H04 2.2705(3) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 852 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 17 _reflns_limit_k_min 0 _reflns_limit_k_max 17 _reflns_limit_l_min 0 _reflns_limit_l_max 17 _reflns_number_observed ? _reflns_d_resolution_high .732 _reflns_d_resolution_low 9.242 _diffrn_reflns_av_sigmaI/netI .045 _diffrn_reflns_theta_min 2.2 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 153 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .063 _refine_ls_wR_factor_all .058 _refine_ls_goodness_of_fit_all 1.209 _refine_ls_shift/su_mean .003 #===END data_global _audit_creation_method Xtal3.6 _audit_creation_date 99-07-07 _audit_update_record ? #============================================================================== # (Publishing Staff Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 1. SUBMISSION DETAILS #---------------------- _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Department of Chemistry University of Western Australia Nedlands Western Australia 6907 Australia ; _publ_contact_author_email bws@crystal.uwa.edu.au _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 _publ_contact_letter ; ? #<< contact letter ; _publ_requested_journal 'Inorg.Chem.' _publ_requested_category ? _publ_section_title ; ? #<< paper title text ; _publ_section_title_footnote ; ? #<< paper footnote text ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Skelton, Brian W.' . ; Department of Chemistry, University of Western Australia, Nedlands, WA 6907 Australia. ; _publ_section_synopsis ; ? #<< synopsis if FI,CI,CM,CO papers ; _publ_section_abstract ; ? #<< abstract text ; _publ_section_comment ; ? #<< scientific commentary text ; _publ_section_exptl_prep ; ? #<< material & crystal preparation text ; _publ_section_exptl_refinement ; ? #<< crystallographic methods used ; _publ_section_acknowledgements ; ? #<< acknowledgements text ; _publ_section_references ; Sheldrick, G M. (1996). SADABS. Pogram for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_lisl # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C56 H82 Li2 O10 S4' _chemical_formula_moiety ? _chemical_formula_weight 1057.41 _chemical_melting_point ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P_-1 _symmetry_space_group_name_Hall -p_1 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _cell_length_a 12.0190(10) _cell_length_b 13.662(2) _cell_length_c 19.499(2) _cell_angle_alpha 69.605(2) _cell_angle_beta 76.401(2) _cell_angle_gamma 88.831(2) _cell_volume 2910.3(6) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.207 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 3.2 _cell_measurement_theta_max 24.2 _cell_measurement_temperature 153 _exptl_absorpt_coefficient_mu .217 _exptl_crystal_description prism _exptl_crystal_size_max .45 _exptl_crystal_size_mid .4 _exptl_crystal_size_min .25 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .827 _exptl_absorpt_correction_T_max .928 _diffrn_reflns_number 33597 _reflns_number_total 14147 _reflns_Friedel_coverage 0 _reflns_number_gt 12259 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.05 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .045 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 25 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .042 _refine_ls_wR_factor_ref .052 _refine_ls_goodness_of_fit_ref 1.198 _refine_ls_number_reflns 12259 _refine_ls_number_parameters 933 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment mixed _refine_ls_shift/su_max .032 _refine_diff_density_min -.788 _refine_diff_density_max .802 _refine_ls_extinction_method Zachariasen _refine_ls_extinction_coef 1583(619) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction xtal _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 112 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 164 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Li ? 0 4 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 20 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 8 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Li1 .1129(2) .8003(2) .46078(16) .022(2) Uani ? ? 1.00000 ? ? Li2 .1994(2) 1.0426(2) .43889(16) .021(2) Uani ? ? 1.00000 ? ? O11 .03104(10) .88960(9) .38809(6) .0195(8) Uani ? ? 1.00000 ? ? C11 .01195(13) .87187(12) .32806(9) .0178(11) Uani ? ? 1.00000 ? ? C12 -.04416(14) .94256(12) .27743(9) .0197(11) Uani ? ? 1.00000 ? ? C13 -.06661(17) .92003(14) .21743(10) .0271(13) Uani ? ? 1.00000 ? ? C14 -.03367(19) .82901(15) .20350(10) .0314(15) Uani ? ? 1.00000 ? ? C141 -.0618(3) .80372(19) .13842(13) .050(2) Uani ? ? 1.00000 ? ? C142 -.1385(4) .6843(3) .1796(2) .036(3) Uani ? ? .50000 ? ? C143 .0278(4) .7987(4) .0849(2) .041(4) Uani ? ? .50000 ? ? C144 -.1639(4) .8707(3) .1090(2) .037(3) Uani ? ? .50000 ? ? C142' .0170(4) .7172(3) .1205(2) .040(4) Uani ? ? .50000 ? ? C143' .0014(5) .9076(4) .0592(2) .043(4) Uani ? ? .50000 ? ? C144' -.1722(4) .7943(5) .1438(3) .056(5) Uani ? ? .50000 ? ? C15 .02359(16) .76032(13) .25285(10) .0247(13) Uani ? ? 1.00000 ? ? C16 .04528(13) .77948(12) .31439(9) .0191(11) Uani ? ? 1.00000 ? ? S1 .10509(3) .68013(3) .37985(2) .0189(3) Uani ? ? 1.00000 ? ? O21 .08707(9) 1.06803(8) .37489(6) .0184(8) Uani ? ? 1.00000 ? ? C21 .10468(13) 1.13924(12) .30471(9) .0171(11) Uani ? ? 1.00000 ? ? C22 .19908(13) 1.21394(12) .27462(9) .0170(11) Uani ? ? 1.00000 ? ? C23 .21486(14) 1.28987(13) .20287(9) .0205(11) Uani ? ? 1.00000 ? ? C24 .14095(15) 1.29483(13) .15647(9) .0218(12) Uani ? ? 1.00000 ? ? C241 .15893(16) 1.38148(14) .07874(10) .0277(13) Uani ? ? 1.00000 ? ? C242 .1029(3) 1.4788(2) .08922(14) .065(2) Uani ? ? 1.00000 ? ? C243 .1071(3) 1.3477(2) .02572(13) .064(2) Uani ? ? 1.00000 ? ? C244 .28661(19) 1.41180(19) .04165(11) .0411(16) Uani ? ? 1.00000 ? ? C25 .04780(14) 1.22026(13) .18606(9) .0210(12) Uani ? ? 1.00000 ? ? C26 .02899(13) 1.14441(12) .25826(9) .0185(11) Uani ? ? 1.00000 ? ? S2 -.09705(3) 1.05803(3) .29292(2) .0196(3) Uani ? ? 1.00000 ? ? O31 .33643(9) .98703(8) .39123(6) .0192(8) Uani ? ? 1.00000 ? ? C31 .41601(13) 1.03855(12) .32862(9) .0171(11) Uani ? ? 1.00000 ? ? C32 .50914(13) .98994(12) .29745(9) .0184(11) Uani ? ? 1.00000 ? ? C33 .59005(14) 1.04722(13) .23154(9) .0214(12) Uani ? ? 1.00000 ? ? C34 .58501(14) 1.15433(14) .19444(9) .0234(12) Uani ? ? 1.00000 ? ? C341 .67345(16) 1.22072(15) .12294(11) .0321(14) Uani ? ? 1.00000 ? ? C342 .73354(19) 1.30399(18) .14072(14) .0452(18) Uani ? ? 1.00000 ? ? C343 .6123(2) 1.2746(2) .05986(12) .0488(19) Uani ? ? 1.00000 ? ? C344 .7654(2) 1.15463(18) .09593(13) .0477(18) Uani ? ? 1.00000 ? ? C35 .49445(14) 1.20250(13) .22686(9) .0212(11) Uani ? ? 1.00000 ? ? C36 .41148(13) 1.14726(12) .29126(9) .0177(11) Uani ? ? 1.00000 ? ? S3 .29945(3) 1.21539(3) .32877(2) .0170(3) Uani ? ? 1.00000 ? ? O41 .27394(10) .81002(9) .40878(6) .0203(8) Uani ? ? 1.00000 ? ? C41 .32153(13) .76688(12) .35860(9) .0181(11) Uani ? ? 1.00000 ? ? C42 .25523(14) .70253(12) .33800(9) .0198(11) Uani ? ? 1.00000 ? ? C43 .30502(15) .65258(13) .28790(10) .0236(12) Uani ? ? 1.00000 ? ? C44 .42233(15) .66471(14) .25477(10) .0265(13) Uani ? ? 1.00000 ? ? C441 .48016(18) .60943(17) .20049(13) .0374(17) Uani ? ? 1.00000 ? ? C442 .5663(2) .5356(2) .23543(18) .059(3) Uani ? ? 1.00000 ? ? C443 .5428(2) .6915(2) .12551(14) .053(2) Uani ? ? 1.00000 ? ? C444 .3930(2) .5438(2) .18561(17) .059(3) Uani ? ? 1.00000 ? ? C45 .48796(14) .73067(13) .27354(10) .0239(12) Uani ? ? 1.00000 ? ? C46 .44054(14) .78109(12) .32334(9) .0196(11) Uani ? ? 1.00000 ? ? S4 .53409(3) .85751(3) .34656(2) .0202(3) Uani ? ? 1.00000 ? ? O01 .12138(10) .90167(9) .51695(6) .0202(8) Uani ? ? 1.00000 ? ? O02 .18661(13) 1.11373(10) .50983(7) .0339(11) Uani ? ? 1.00000 ? ? O101 .2850(4) 1.0134(4) .0432(3) .1253(16) Uiso ? ? .70000 ? ? C102 .3208(6) .9189(6) .0948(4) .109(2) Uiso ? ? .70000 ? ? C103 .3691(6) .9510(5) .1424(4) .105(2) Uiso ? ? .70000 ? ? C104 .3163(7) 1.0613(6) .1377(4) .121(2) Uiso ? ? .70000 ? ? C105 .3078(7) 1.1030(6) .0634(4) .121(2) Uiso ? ? .70000 ? ? O101' .4147(15) 1.0640(14) .0551(10) .187(6) Uiso ? ? .30000 ? ? C102' .3698(11) .9502(10) .0630(7) .083(3) Uiso ? ? .30000 ? ? C103' .2863(14) .9562(13) .1642(9) .108(5) Uiso ? ? .30000 ? ? C104' .2856(6) 1.0108(6) .1660(4) .0370(15) Uiso ? ? .30000 ? ? C105' .2382(9) 1.0667(8) .0914(6) .060(2) Uiso ? ? .30000 ? ? O201 .06290(12) .67599(10) .55442(7) .0307(10) Uani ? ? 1.00000 ? ? C202 -.0133(2) .67695(17) .62349(12) .0409(16) Uani ? ? 1.00000 ? ? C203 -.0282(2) .56640(18) .67848(12) .0448(18) Uani ? ? 1.00000 ? ? C204 .0821(2) .52055(15) .65087(12) .0357(15) Uani ? ? 1.00000 ? ? C205 .10259(17) .57297(14) .56623(11) .0304(14) Uani ? ? 1.00000 ? ? C405 .35800(16) .89239(15) .59646(11) .0296(14) Uani ? ? 1.00000 ? ? O301 .74470(14) .68657(11) .50368(9) .0396(12) Uani ? ? 1.00000 ? ? C302 .75022(19) .67621(16) .43239(13) .0374(16) Uani ? ? 1.00000 ? ? C303 .65168(19) .59783(16) .44758(13) .0392(17) Uani ? ? 1.00000 ? ? C304 .63047(18) .53322(16) .53238(13) .0383(17) Uani ? ? 1.00000 ? ? C305 .7162(2) .58363(16) .55854(13) .0395(17) Uani ? ? 1.00000 ? ? O401 .27347(11) .81587(11) .60006(8) .0321(11) Uani ? ? 1.00000 ? ? C402 .3323(2) .72601(17) .59085(16) .048(2) Uani ? ? 1.00000 ? ? C403 .4592(2) .75129(18) .57852(14) .0425(19) Uani ? ? 1.00000 ? ? C404 .46873(16) .86970(16) .55093(11) .0299(14) Uani ? ? 1.00000 ? ? H11 .049(3) .971(3) .3795(18) .081(10) Uiso ? ? 1.00000 ? ? H13 -.1066(18) .9693(17) .1846(12) .031(6) Uiso ? ? 1.00000 ? ? H142a -.16856 .66606 .14406 .05301 Uiso ? ? .50000 ? ? H142b -.20178 .67508 .22406 .04429 Uiso ? ? .50000 ? ? H142c -.07996 .63741 .19344 .04361 Uiso ? ? .50000 ? ? H143a .01423 .76817 .04752 .07499 Uiso ? ? .50000 ? ? H143b .08657 .75627 .10129 .02596 Uiso ? ? .50000 ? ? H143c .07226 .87156 .05967 .04699 Uiso ? ? .50000 ? ? H144a -.18284 .84427 .07104 .02850 Uiso ? ? .50000 ? ? H144b -.12907 .94470 .08220 .03071 Uiso ? ? .50000 ? ? H144c -.22525 .87674 .14540 .03062 Uiso ? ? .50000 ? ? H142'a .00519 .70493 .07524 .05063 Uiso ? ? .50000 ? ? H142'b -.01137 .65118 .16443 .04603 Uiso ? ? .50000 ? ? H142'c .09414 .71538 .12015 .04151 Uiso ? ? .50000 ? ? H143'a -.01295 .89442 .01636 .04065 Uiso ? ? .50000 ? ? H143'b .08552 .92691 .04785 .06632 Uiso ? ? .50000 ? ? H143'c -.04398 .96771 .06072 .06027 Uiso ? ? .50000 ? ? H144'a -.19495 .77307 .10987 .04965 Uiso ? ? .50000 ? ? H144'b -.22926 .83414 .16048 .06886 Uiso ? ? .50000 ? ? H144'c -.21508 .72262 .19926 .06248 Uiso ? ? .50000 ? ? H15 .0486(18) .6979(16) .2468(11) .026(5) Uiso ? ? 1.00000 ? ? H23 .2790(17) 1.3387(16) .1863(11) .024(5) Uiso ? ? 1.00000 ? ? H242a .111(3) 1.536(2) .0404(18) .078(10) Uiso ? ? 1.00000 ? ? H242b .132(4) 1.504(3) .129(2) .129(15) Uiso ? ? 1.00000 ? ? H242c .026(3) 1.463(2) .1107(18) .077(10) Uiso ? ? 1.00000 ? ? H243a .126(2) 1.402(2) -.0255(16) .064(8) Uiso ? ? 1.00000 ? ? H243b .026(3) 1.327(3) .043(2) .104(12) Uiso ? ? 1.00000 ? ? H243c .153(2) 1.287(2) .0187(15) .059(8) Uiso ? ? 1.00000 ? ? H244a .297(2) 1.460(2) -.0122(14) .051(7) Uiso ? ? 1.00000 ? ? H244b .330(2) 1.350(2) .0414(16) .067(9) Uiso ? ? 1.00000 ? ? H244c .324(2) 1.445(2) .0693(15) .058(8) Uiso ? ? 1.00000 ? ? H25 -.0087(18) 1.2214(16) .1582(12) .029(5) Uiso ? ? 1.00000 ? ? H31 .326(3) .909(3) .3957(19) .086(11) Uiso ? ? 1.00000 ? ? H33 .6489(17) 1.0114(16) .2157(11) .025(5) Uiso ? ? 1.00000 ? ? H342a .791(2) 1.348(2) .0971(15) .056(8) Uiso ? ? 1.00000 ? ? H342b .772(2) 1.272(2) .1824(15) .059(8) Uiso ? ? 1.00000 ? ? H342c .675(2) 1.351(2) .1564(15) .056(8) Uiso ? ? 1.00000 ? ? H343a .666(2) 1.318(2) .0146(15) .058(8) Uiso ? ? 1.00000 ? ? H343b .553(2) 1.321(2) .0754(15) .054(7) Uiso ? ? 1.00000 ? ? H343c .577(2) 1.222(2) .0476(15) .059(8) Uiso ? ? 1.00000 ? ? H344a .814(2) 1.200(2) .0481(16) .061(8) Uiso ? ? 1.00000 ? ? H344b .729(2) 1.1040(17) .0807(12) .034(6) Uiso ? ? 1.00000 ? ? H344c .809(2) 1.118(2) .1324(14) .048(7) Uiso ? ? 1.00000 ? ? H35 .4885(17) 1.2771(16) .2035(11) .024(5) Uiso ? ? 1.00000 ? ? H43 .2543(17) .6095(15) .2772(11) .022(5) Uiso ? ? 1.00000 ? ? H442a .604(3) .508(2) .2002(18) .079(10) Uiso ? ? 1.00000 ? ? H442b .528(3) .479(2) .2826(17) .075(10) Uiso ? ? 1.00000 ? ? H442c .627(2) .574(2) .2469(16) .062(8) Uiso ? ? 1.00000 ? ? H443a .578(3) .661(2) .0918(18) .079(10) Uiso ? ? 1.00000 ? ? H443b .601(2) .738(2) .1306(14) .046(7) Uiso ? ? 1.00000 ? ? H443c .491(2) .740(2) .1017(15) .058(8) Uiso ? ? 1.00000 ? ? H444a .433(3) .510(2) .1501(18) .079(10) Uiso ? ? 1.00000 ? ? H444b .340(2) .5933(18) .1597(13) .036(6) Uiso ? ? 1.00000 ? ? H444c .349(3) .481(2) .2368(18) .077(10) Uiso ? ? 1.00000 ? ? H45 .566(2) .7390(17) .2537(13) .036(6) Uiso ? ? 1.00000 ? ? H102a .27489 .86808 .11046 .17400 Uiso ? ? .70000 ? ? H102b .39399 .90692 .05486 .17400 Uiso ? ? .70000 ? ? H103a .34373 .89977 .18978 .16000 Uiso ? ? .70000 ? ? H103b .44958 .96333 .12854 .16000 Uiso ? ? .70000 ? ? H104a .23317 1.03976 .16865 .09700 Uiso ? ? .70000 ? ? H104b .34930 1.09261 .16361 .09700 Uiso ? ? .70000 ? ? H105a .27819 1.16601 .04811 .10300 Uiso ? ? .70000 ? ? H105b .40339 1.13323 .03337 .10300 Uiso ? ? .70000 ? ? H102'a .34232 .99002 .01521 .11700 Uiso ? ? .30000 ? ? H102'b .44713 .94397 .04613 .11700 Uiso ? ? .30000 ? ? H103'a .21494 .91969 .16296 .16000 Uiso ? ? .30000 ? ? H103'b .32528 .90313 .19278 .16000 Uiso ? ? .30000 ? ? H104'a .22008 .99504 .20923 .12100 Uiso ? ? .30000 ? ? H104'b .35019 1.02653 .17609 .12100 Uiso ? ? .30000 ? ? H105'a .21122 1.04448 .06270 .10500 Uiso ? ? .30000 ? ? H105'b .22840 1.14441 .08061 .10500 Uiso ? ? .30000 ? ? H202a -.080(2) .709(2) .6095(15) .056(8) Uiso ? ? 1.00000 ? ? H202b .036(3) .717(2) .6482(17) .077(10) Uiso ? ? 1.00000 ? ? H203a -.104(3) .525(3) .675(2) .100(12) Uiso ? ? 1.00000 ? ? H203b -.042(2) .566(2) .7308(16) .060(8) Uiso ? ? 1.00000 ? ? H204a .078(2) .438(2) .6665(15) .053(7) Uiso ? ? 1.00000 ? ? H204b .144(2) .539(2) .6690(15) .055(8) Uiso ? ? 1.00000 ? ? H205a .186(2) .5828(19) .5384(13) .042(6) Uiso ? ? 1.00000 ? ? H205b .059(2) .5350(18) .5453(13) .038(6) Uiso ? ? 1.00000 ? ? H405a .360(2) .879(2) .6496(14) .046(7) Uiso ? ? 1.00000 ? ? H405b .332(2) .9611(17) .5741(13) .035(6) Uiso ? ? 1.00000 ? ? H302a .823(2) .649(2) .4144(14) .046(7) Uiso ? ? 1.00000 ? ? H302b .742(2) .746(2) .3971(14) .047(7) Uiso ? ? 1.00000 ? ? H303a .674(2) .552(2) .4158(15) .054(8) Uiso ? ? 1.00000 ? ? H303b .586(2) .635(2) .4373(15) .057(8) Uiso ? ? 1.00000 ? ? H304a .640(2) .4614(19) .5413(14) .044(7) Uiso ? ? 1.00000 ? ? H304b .548(2) .538(2) .5597(14) .051(7) Uiso ? ? 1.00000 ? ? H305a .680(2) .592(2) .6092(16) .062(8) Uiso ? ? 1.00000 ? ? H305b .786(2) .544(2) .5601(15) .055(8) Uiso ? ? 1.00000 ? ? H402a .318(3) .708(3) .5456(18) .083(10) Uiso ? ? 1.00000 ? ? H402b .298(2) .668(2) .6400(15) .054(7) Uiso ? ? 1.00000 ? ? H403a .504(3) .719(3) .5427(19) .085(10) Uiso ? ? 1.00000 ? ? H403b .475(2) .719(2) .6268(15) .059(8) Uiso ? ? 1.00000 ? ? H404a .537(2) .8999(18) .5567(13) .041(6) Uiso ? ? 1.00000 ? ? H404b .470(2) .8981(17) .4965(12) .035(6) Uiso ? ? 1.00000 ? ? H01a .166(2) .871(2) .5450(14) .047(7) Uiso ? ? 1.00000 ? ? H01b .064(2) .9120(17) .5463(13) .036(6) Uiso ? ? 1.00000 ? ? H02a .133(2) 1.103(2) .5450(15) .056(8) Uiso ? ? 1.00000 ? ? H02b .211(2) 1.174(2) .4995(14) .052(7) Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Li1 .0244(14) .0208(13) .0200(13) .0003(11) -.0044(11) -.0071(11) Li2 .0232(14) .0214(13) .0196(13) .0011(11) -.0045(11) -.0078(11) O11 .0238(6) .0175(5) .0191(5) .0000(4) -.0067(4) -.0075(4) C11 .0163(7) .0183(7) .0177(7) -.0024(5) -.0020(6) -.0061(6) C12 .0185(7) .0188(7) .0220(8) .0007(6) -.0040(6) -.0080(6) C13 .0355(10) .0245(8) .0251(9) .0052(7) -.0143(7) -.0093(7) C14 .0489(12) .0273(9) .0249(9) .0077(8) -.0165(8) -.0132(7) C141 .090(2) .0451(13) .0414(12) .0316(13) -.0437(13) -.0306(11) C142 .048(2) .034(2) .033(2) -.0068(17) -.0192(18) -.0134(17) C143 .038(2) .061(3) .029(2) .002(2) -.0048(17) -.026(2) C144 .050(2) .034(2) .036(2) .0067(18) -.026(2) -.0138(17) C142' .059(3) .040(2) .034(2) .016(2) -.022(2) -.0243(18) C143' .066(3) .041(2) .025(2) .004(2) -.014(2) -.0120(17) C144' .030(2) .104(4) .062(3) .002(2) -.017(2) -.060(3) C15 .0316(9) .0210(8) .0239(8) .0031(7) -.0064(7) -.0111(7) C16 .0177(7) .0191(7) .0201(7) .0001(6) -.0041(6) -.0067(6) S1 .01887(18) .01588(17) .02081(19) -.00075(13) -.00385(14) -.00563(14) O21 .0203(5) .0168(5) .0174(5) -.0002(4) -.0052(4) -.0050(4) C21 .0181(7) .0150(7) .0191(7) .0033(5) -.0043(6) -.0075(6) C22 .0167(7) .0167(7) .0191(7) .0030(5) -.0050(6) -.0080(6) C23 .0201(7) .0190(7) .0211(8) .0005(6) -.0043(6) -.0060(6) C24 .0241(8) .0214(8) .0188(8) .0025(6) -.0057(6) -.0054(6) C241 .0299(9) .0281(9) .0204(8) -.0007(7) -.0081(7) -.0016(7) C242 .080(2) .0437(14) .0378(13) .0323(13) .0061(13) .0111(11) C243 .082(2) .0729(18) .0268(11) -.0344(15) -.0270(12) .0067(11) C244 .0350(11) .0495(13) .0244(10) -.0045(9) -.0043(8) .0032(9) C25 .0222(8) .0217(8) .0210(8) .0037(6) -.0089(6) -.0076(6) C26 .0168(7) .0180(7) .0217(8) .0017(6) -.0045(6) -.0084(6) S2 .01614(18) .01956(18) .0244(2) .00198(14) -.00576(15) -.00879(15) O31 .0183(5) .0166(5) .0204(5) -.0005(4) -.0008(4) -.0062(4) C31 .0163(7) .0181(7) .0182(7) -.0008(5) -.0051(6) -.0075(6) C32 .0181(7) .0166(7) .0219(8) .0018(5) -.0066(6) -.0075(6) C33 .0181(7) .0236(8) .0229(8) .0031(6) -.0034(6) -.0098(6) C34 .0209(8) .0253(8) .0203(8) .0016(6) -.0020(6) -.0054(6) C341 .0269(9) .0303(9) .0263(9) .0044(7) .0039(7) -.0013(7) C342 .0309(10) .0364(11) .0502(13) -.0080(9) .0070(9) -.0037(10) C343 .0440(13) .0571(15) .0257(10) .0064(11) -.0010(9) .0041(10) C344 .0423(12) .0394(12) .0400(12) .0080(10) .0149(10) -.0045(10) C35 .0199(7) .0188(7) .0220(8) .0012(6) -.0044(6) -.0043(6) C36 .0158(7) .0191(7) .0197(7) .0020(5) -.0048(6) -.0083(6) S3 .01682(17) .01652(17) .01891(18) .00141(13) -.00486(14) -.00746(14) O41 .0195(5) .0199(5) .0219(6) -.0011(4) -.0010(4) -.0106(5) C41 .0194(7) .0146(7) .0198(7) .0021(5) -.0043(6) -.0058(6) C42 .0191(7) .0169(7) .0223(8) .0013(6) -.0041(6) -.0065(6) C43 .0245(8) .0209(8) .0281(9) -.0006(6) -.0052(7) -.0127(7) C44 .0259(8) .0242(8) .0313(9) .0008(7) -.0011(7) -.0159(7) C441 .0313(10) .0401(11) .0474(12) -.0019(8) .0035(9) -.0318(10) C442 .0533(15) .0517(15) .083(2) .0194(12) -.0055(14) -.0455(15) C443 .0554(15) .0625(16) .0445(13) -.0089(12) .0110(11) -.0360(12) C444 .0470(14) .0723(18) .0753(18) -.0107(12) .0058(12) -.0617(16) C45 .0197(8) .0217(8) .0295(9) .0008(6) -.0006(6) -.0117(7) C46 .0194(7) .0159(7) .0240(8) .0009(6) -.0049(6) -.0077(6) S4 .01779(18) .01735(18) .0269(2) .00258(14) -.00733(15) -.00826(15) O01 .0209(6) .0204(5) .0191(5) .0012(4) -.0041(4) -.0071(4) O02 .0446(8) .0281(7) .0250(7) -.0137(6) .0083(6) -.0144(5) O201 .0417(8) .0190(6) .0234(6) .0045(5) .0051(5) -.0063(5) C202 .0477(12) .0339(10) .0289(10) .0083(9) .0095(9) -.0087(8) C203 .0535(14) .0399(12) .0300(11) -.0031(10) .0045(10) -.0081(9) C204 .0447(12) .0265(9) .0316(10) -.0006(8) -.0099(9) -.0046(8) C205 .0385(10) .0192(8) .0297(9) .0033(7) -.0022(8) -.0083(7) C405 .0253(9) .0326(9) .0353(10) .0005(7) -.0090(7) -.0164(8) O301 .0476(9) .0249(7) .0471(9) -.0041(6) -.0109(7) -.0138(6) C302 .0379(11) .0293(10) .0420(12) -.0007(8) -.0074(9) -.0102(9) C303 .0382(11) .0313(10) .0523(13) .0031(8) -.0197(10) -.0144(9) C304 .0337(10) .0251(9) .0536(13) .0004(8) -.0069(9) -.0134(9) C305 .0456(12) .0283(10) .0441(12) .0006(9) -.0129(10) -.0109(9) O401 .0243(6) .0329(7) .0413(8) .0001(5) -.0135(6) -.0122(6) C402 .0464(13) .0283(10) .0761(17) .0048(9) -.0336(12) -.0163(11) C403 .0380(11) .0372(11) .0587(14) .0129(9) -.0191(10) -.0207(10) C404 .0264(9) .0363(10) .0293(9) .0012(7) -.0076(7) -.0136(8) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Li1 O11 . . 1.967(3) ? Li1 O41 . . 1.945(3) ? Li1 O01 . . 2.060(4) ? Li1 O201 . . 1.986(3) ? Li2 O21 . . 1.993(4) ? Li2 O31 . . 1.968(3) ? Li2 O01 . . 2.065(3) ? Li2 O02 . . 1.926(4) ? O11 C11 . . 1.344(2) ? O11 H11 . . 1.08(4) ? C11 C12 . . 1.409(2) ? C11 C16 . . 1.410(3) ? C12 C13 . . 1.393(3) ? C12 S2 . . 1.7846(19) ? C13 C14 . . 1.393(3) ? C13 H13 . . .96(2) ? C14 C141 . . 1.535(4) ? C14 C15 . . 1.391(3) ? C141 C142 . . 1.720(5) ? C141 C143 . . 1.332(5) ? C141 C144 . . 1.610(6) ? C141 C142' . . 1.583(6) ? C141 C143' . . 1.715(4) ? C141 C144' . . 1.311(6) ? C142 C142' . . 1.920(6) ? C142 C144' . . 1.513(7) ? C142 H142a . . .956(5) ? C142 H142b . . .981(4) ? C142 H142c . . .964(5) ? C142 H144'c . . 1.105(5) ? C143 C142' . . 1.079(6) ? C143 C143' . . 1.449(7) ? C143 H143a . . 1.001(6) ? C143 H143b . . .947(5) ? C143 H143c . . 1.037(5) ? C143 H142'a . . 1.399(6) ? C143 H142'c . . 1.442(5) ? C144 C143' . . 1.984(7) ? C144 C144' . . 1.019(7) ? C144 H144a . . 1.000(5) ? C144 H144b . . 1.008(4) ? C144 H144c . . .919(4) ? C144 H144'a . . 1.386(5) ? C144 H144'b . . 1.081(4) ? C142' H143a . . 1.357(4) ? C142' H143b . . .925(5) ? C142' H142'a . . .995(5) ? C142' H142'b . . 1.000(4) ? C142' H142'c . . .925(5) ? C143' H143c . . .975(5) ? C143' H143'a . . .966(5) ? C143' H143'b . . 1.003(5) ? C143' H143'c . . .982(5) ? C144' H144a . . 1.380(6) ? C144' H144c . . 1.289(7) ? C144' H144'a . . .906(7) ? C144' H144'b . . .935(6) ? C144' H144'c . . 1.189(5) ? C15 C16 . . 1.395(3) ? C15 H15 . . .93(2) ? C16 S1 . . 1.7812(16) ? S1 C42 . . 1.7810(16) ? O21 C21 . . 1.3447(17) ? O21 H11 . . 1.38(4) ? C21 C22 . . 1.411(2) ? C21 C26 . . 1.412(3) ? C22 C23 . . 1.393(2) ? C22 S3 . . 1.7846(19) ? C23 C24 . . 1.395(3) ? C23 H23 . . .95(2) ? C24 C241 . . 1.533(2) ? C24 C25 . . 1.399(2) ? C241 C242 . . 1.534(4) ? C241 C243 . . 1.522(4) ? C241 C244 . . 1.531(3) ? C242 H242a . . .98(3) ? C242 H242b . . 1.07(5) ? C242 H242c . . .91(3) ? C243 H243a . . .99(2) ? C243 H243b . . .96(4) ? C243 H243c . . 1.02(3) ? C244 H244a . . 1.00(2) ? C244 H244b . . .98(3) ? C244 H244c . . .99(3) ? C25 C26 . . 1.396(2) ? C25 H25 . . .96(3) ? C26 S2 . . 1.7832(16) ? O31 C31 . . 1.3342(16) ? O31 H31 . . 1.04(4) ? C31 C32 . . 1.412(2) ? C31 C36 . . 1.414(2) ? C32 C33 . . 1.397(2) ? C32 S4 . . 1.7849(15) ? C33 C34 . . 1.396(2) ? C33 H33 . . .91(2) ? C34 C341 . . 1.535(2) ? C34 C35 . . 1.398(2) ? C341 C342 . . 1.537(4) ? C341 C343 . . 1.538(3) ? C341 C344 . . 1.527(3) ? C342 H342a . . .97(2) ? C342 H342b . . .99(3) ? C342 H342c . . 1.01(3) ? C343 H343a . . .97(2) ? C343 H343b . . 1.01(3) ? C343 H343c . . .97(3) ? C344 H344a . . .98(2) ? C344 H344b . . .99(3) ? C344 H344c . . .98(3) ? C35 C36 . . 1.386(2) ? C35 H35 . . .97(2) ? C36 S3 . . 1.7817(17) ? O41 C41 . . 1.326(2) ? O41 H31 . . 1.42(4) ? C41 C42 . . 1.412(3) ? C41 C46 . . 1.419(2) ? C42 C43 . . 1.397(3) ? C43 C44 . . 1.393(2) ? C43 H43 . . .96(2) ? C44 C441 . . 1.537(3) ? C44 C45 . . 1.401(3) ? C441 C442 . . 1.537(4) ? C441 C443 . . 1.529(3) ? C441 C444 . . 1.532(4) ? C442 H442a . . .93(4) ? C442 H442b . . .99(3) ? C442 H442c . . 1.02(3) ? C443 H443a . . .92(4) ? C443 H443b . . 1.00(3) ? C443 H443c . . .97(3) ? C444 H444a . . .99(4) ? C444 H444b . . 1.01(2) ? C444 H444c . . 1.09(3) ? C45 C46 . . 1.390(3) ? C45 H45 . . .92(2) ? C46 S4 . . 1.782(2) ? O01 H01a . . .86(3) ? O01 H01b . . .83(2) ? O02 H02a . . .79(2) ? O02 H02b . . .82(3) ? O101 C102 . . 1.463(8) ? O101 C105 . . 1.458(11) ? O101 O101' . . 1.81(2) ? O101 C102' . . 1.360(15) ? O101 C105' . . 1.393(13) ? O101 H102'a . . .900(5) ? O101 H105'a . . 1.025(5) ? C102 C103 . . 1.393(13) ? C102 C102' . . .754(13) ? C102 C103' . . 1.57(2) ? C102 H102a . . .817(7) ? C102 H102b . . 1.081(7) ? C102 H102'a . . 1.481(6) ? C103 C104 . . 1.603(11) ? C103 O101' . . 1.829(16) ? C103 C102' . . 1.550(18) ? C103 C103' . . .997(18) ? C103 C104' . . 1.377(11) ? C103 H103a . . .928(6) ? C103 H103b . . .943(7) ? C103 H103'b . . .996(6) ? C103 H104'b . . 1.392(8) ? C104 C105 . . 1.388(12) ? C104 O101' . . 1.749(19) ? C104 C103' . . 1.369(18) ? C104 C104' . . .752(9) ? C104 C105' . . 1.432(15) ? C104 H104a . . 1.027(7) ? C104 H104b . . .921(10) ? C104 H104'b . . .916(8) ? C105 O101' . . 1.38(2) ? C105 C104' . . 1.915(10) ? C105 C105' . . .925(12) ? C105 H105a . . .903(8) ? C105 H105b . . 1.169(7) ? C105 H105'a . . 1.428(9) ? C105 H105'b . . 1.142(8) ? O101' C102' . . 1.60(2) ? O101' H105b . . .914(17) ? C102' H102a . . 1.499(12) ? C102' H102b . . .705(15) ? C102' H102'a . . 1.029(14) ? C102' H102'b . . .923(13) ? C103' C104' . . .76(2) ? C103' C105' . . 1.867(19) ? C103' H103a . . 1.092(17) ? C103' H104a . . 1.316(18) ? C103' H103'a . . 1.011(19) ? C103' H103'b . . .940(16) ? C103' H104'a . . 1.290(18) ? C103' H104'b . . 1.35(2) ? C104' C105' . . 1.618(13) ? C104' H104a . . .738(7) ? C104' H104b . . 1.349(8) ? C104' H103'b . . 1.489(7) ? C104' H104'a . . .972(7) ? C104' H104'b . . .892(8) ? C105' H104a . . 1.407(11) ? C105' H105a . . 1.349(9) ? C105' H105'a . . .848(13) ? C105' H105'b . . 1.017(11) ? O201 C202 . . 1.444(3) ? O201 C205 . . 1.435(2) ? C202 C203 . . 1.502(3) ? C202 H202a . . .96(3) ? C202 H202b . . 1.10(4) ? C203 C204 . . 1.518(3) ? C203 H203a . . 1.11(4) ? C203 H203b . . .99(3) ? C204 C205 . . 1.513(3) ? C204 H204a . . 1.06(3) ? C204 H204b . . .97(3) ? C205 H205a . . 1.01(2) ? C205 H205b . . .98(3) ? C405 O401 . . 1.445(3) ? C405 C404 . . 1.508(3) ? C405 H405a . . .99(3) ? C405 H405b . . .97(2) ? O301 C302 . . 1.432(3) ? O301 C305 . . 1.428(2) ? C302 C303 . . 1.517(3) ? C302 H302a . . .98(3) ? C302 H302b . . .98(2) ? C303 C304 . . 1.540(3) ? C303 H303a . . 1.02(3) ? C303 H303b . . .95(3) ? C304 C305 . . 1.522(4) ? C304 H304a . . .95(3) ? C304 H304b . . 1.02(2) ? C305 H305a . . 1.03(3) ? C305 H305b . . .99(3) ? O401 C402 . . 1.449(3) ? C402 C403 . . 1.514(3) ? C402 H402a . . 1.05(4) ? C402 H402b . . 1.01(2) ? C403 C404 . . 1.514(3) ? C403 H403a . . 1.00(4) ? C403 H403b . . .95(3) ? C404 H404a . . .98(3) ? C404 H404b . . .99(2) ? H142b H144'c . . .70317(7) ? H142c H142'b . . .86478(6) ? H143a H142'a . . .83735(10) ? H143b H142'c . . .57102(6) ? H143c H143'b . . .71869(10) ? H144a H144'a . . .99060(11) ? H144c H144'b . . .55019(7) ? H102b H102'b . . .77144(6) ? H103a H103'b . . .223738(17) ? H104a H104'a . . .79534(7) ? H104b H104'b . . .84974(13) ? H105a H105'b . . .73846(5) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published O11 Li1 O41 . . . 107.75(13) ? O11 Li1 O01 . . . 96.99(14) ? O11 Li1 O201 . . . 132.85(16) ? O41 Li1 O01 . . . 99.17(15) ? O41 Li1 O201 . . . 115.30(15) ? O01 Li1 O201 . . . 94.37(14) ? O21 Li2 O31 . . . 108.81(17) ? O21 Li2 O01 . . . 96.15(14) ? O21 Li2 O02 . . . 118.93(16) ? O31 Li2 O01 . . . 97.52(13) ? O31 Li2 O02 . . . 128.38(18) ? O01 Li2 O02 . . . 95.87(13) ? Li1 O11 C11 . . . 126.09(14) ? Li1 O11 H11 . . . 110(2) ? C11 O11 H11 . . . 115.0(19) ? O11 C11 C12 . . . 122.00(16) ? O11 C11 C16 . . . 120.82(14) ? C12 C11 C16 . . . 117.16(17) ? C11 C12 C13 . . . 120.61(17) ? C11 C12 S2 . . . 120.57(15) ? C13 C12 S2 . . . 118.66(13) ? C12 C13 C14 . . . 122.50(18) ? C12 C13 H13 . . . 118.4(16) ? C14 C13 H13 . . . 119.1(16) ? C13 C14 C141 . . . 122.0(2) ? C13 C14 C15 . . . 116.7(2) ? C141 C14 C15 . . . 121.3(2) ? C14 C141 C142 . . . 105.6(2) ? C14 C141 C143 . . . 116.0(3) ? C14 C141 C144 . . . 111.5(3) ? C14 C141 C142' . . . 110.3(3) ? C14 C141 C143' . . . 104.4(3) ? C14 C141 C144' . . . 113.4(4) ? C142 C141 C143 . . . 109.1(3) ? C142 C141 C144 . . . 96.7(3) ? C142 C141 C142' . . . 70.9(2) ? C142 C141 C143' . . . 150.0(3) ? C142 C141 C144' . . . 58.0(3) ? C143 C141 C144 . . . 115.7(3) ? C143 C141 C142' . . . 42.4(3) ? C143 C141 C143' . . . 55.1(3) ? C143 C141 C144' . . . 130.5(4) ? C144 C141 C142' . . . 138.2(3) ? C144 C141 C143' . . . 73.2(2) ? C144 C141 C144' . . . 39.2(3) ? C142' C141 C143' . . . 97.5(3) ? C142' C141 C144' . . . 119.1(4) ? C143' C141 C144' . . . 110.1(3) ? C141 C142 C142' . . . 51.2(2) ? C141 C142 C144' . . . 47.3(2) ? C141 C142 H142a . . . 111.6(3) ? C141 C142 H142b . . . 117.1(4) ? C141 C142 H142c . . . 101.9(4) ? C141 C142 H144'c . . . 89.8(3) ? C142' C142 C144' . . . 92.6(3) ? C142' C142 H142a . . . 96.7(3) ? C142' C142 H142b . . . 155.6(5) ? C142' C142 H142c . . . 59.9(2) ? C142' C142 H144'c . . . 140.9(3) ? C144' C142 H142a . . . 87.3(4) ? C144' C142 H142b . . . 89.3(4) ? C144' C142 H142c . . . 149.2(5) ? C144' C142 H144'c . . . 51.2(2) ? H142a C142 H142b . . . 107.7(5) ? H142a C142 H142c . . . 108.1(5) ? H142a C142 H144'c . . . 95.7(4) ? H142b C142 H142c . . . 110.0(4) ? H142b C142 H144'c . . . 38.81(17) ? H142c C142 H144'c . . . 146.8(5) ? C141 C143 C142' . . . 81.4(4) ? C141 C143 C143' . . . 76.0(3) ? C141 C143 H143a . . . 118.2(4) ? C141 C143 H143b . . . 116.6(4) ? C141 C143 H143c . . . 108.4(5) ? C141 C143 H142'a . . . 104.1(3) ? C141 C143 H142'c . . . 107.2(3) ? C142' C143 C143' . . . 157.3(5) ? C142' C143 H143a . . . 81.4(5) ? C142' C143 H143b . . . 53.9(4) ? C142' C143 H143c . . . 153.4(6) ? C142' C143 H142'a . . . 45.1(4) ? C142' C143 H142'c . . . 39.9(3) ? C143' C143 H143a . . . 107.5(4) ? C143' C143 H143b . . . 140.6(5) ? C143' C143 H143c . . . 42.3(3) ? C143' C143 H142'a . . . 140.0(4) ? C143' C143 H142'c . . . 152.2(5) ? H143a C143 H143b . . . 98.7(5) ? H143a C143 H143c . . . 113.0(4) ? H143a C143 H142'a . . . 36.3(2) ? H143a C143 H142'c . . . 95.3(4) ? H143b C143 H143c . . . 100.6(4) ? H143b C143 H142'a . . . 76.1(4) ? H143b C143 H142'c . . . 14.02(10) ? H143c C143 H142'a . . . 144.8(4) ? H143c C143 H142'c . . . 114.2(4) ? H142'a C143 H142'c . . . 67.1(2) ? C141 C144 C143' . . . 55.8(2) ? C141 C144 C144' . . . 54.4(4) ? C141 C144 H144a . . . 106.5(4) ? C141 C144 H144b . . . 105.0(4) ? C141 C144 H144c . . . 116.6(4) ? C141 C144 H144'a . . . 78.9(2) ? C141 C144 H144'b . . . 95.4(3) ? C143' C144 C144' . . . 107.7(4) ? C143' C144 H144a . . . 96.7(3) ? C143' C144 H144b . . . 55.9(2) ? C143' C144 H144c . . . 146.4(5) ? C143' C144 H144'a . . . 110.0(3) ? C143' C144 H144'b . . . 148.1(4) ? C144' C144 H144a . . . 86.2(6) ? C144' C144 H144b . . . 158.2(7) ? C144' C144 H144c . . . 83.1(4) ? C144' C144 H144'a . . . 40.8(4) ? C144' C144 H144'b . . . 52.8(3) ? H144a C144 H144b . . . 108.6(4) ? H144a C144 H144c . . . 116.0(5) ? H144a C144 H144'a . . . 45.6(2) ? H144a C144 H144'b . . . 105.6(4) ? H144b C144 H144c . . . 103.5(5) ? H144b C144 H144'a . . . 152.2(4) ? H144b C144 H144'b . . . 132.7(5) ? H144c C144 H144'a . . . 98.9(3) ? H144c C144 H144'b . . . 30.58(12) ? H144'a C144 H144'b . . . 72.9(2) ? C141 C142' C142 . . . 57.9(2) ? C141 C142' C143 . . . 56.3(3) ? C141 C142' H143a . . . 85.8(3) ? C141 C142' H143b . . . 98.6(4) ? C141 C142' H142'a . . . 111.3(4) ? C141 C142' H142'b . . . 105.0(3) ? C141 C142' H142'c . . . 123.8(5) ? C142 C142' C143 . . . 109.5(4) ? C142 C142' H143a . . . 107.8(3) ? C142 C142' H143b . . . 154.1(5) ? C142 C142' H142'a . . . 97.5(4) ? C142 C142' H142'b . . . 54.9(2) ? C142 C142' H142'c . . . 147.1(4) ? C143 C142' H143a . . . 46.8(3) ? C143 C142' H143b . . . 55.8(3) ? C143 C142' H142'a . . . 84.7(4) ? C143 C142' H142'b . . . 161.1(6) ? C143 C142' H142'c . . . 91.7(4) ? H143a C142' H143b . . . 78.2(3) ? H143a C142' H142'a . . . 37.91(15) ? H143a C142' H142'b . . . 142.6(5) ? H143a C142' H142'c . . . 105.0(3) ? H143b C142' H142'a . . . 101.6(4) ? H143b C142' H142'b . . . 133.0(6) ? H143b C142' H142'c . . . 35.9(2) ? H142'a C142' H142'b . . . 106.6(5) ? H142'a C142' H142'c . . . 109.6(5) ? H142'b C142' H142'c . . . 98.4(4) ? C141 C143' C143 . . . 48.9(2) ? C141 C143' C144 . . . 51.0(2) ? C141 C143' H143c . . . 87.0(3) ? C141 C143' H143'a . . . 107.4(4) ? C141 C143' H143'b . . . 120.0(4) ? C141 C143' H143'c . . . 106.5(3) ? C143 C143' C144 . . . 91.8(3) ? C143 C143' H143c . . . 45.6(3) ? C143 C143' H143'a . . . 85.2(4) ? C143 C143' H143'b . . . 88.0(4) ? C143 C143' H143'c . . . 155.3(4) ? C144 C143' H143c . . . 136.5(4) ? C144 C143' H143'a . . . 88.0(4) ? C144 C143' H143'b . . . 164.2(5) ? C144 C143' H143'c . . . 65.6(3) ? H143c C143' H143'a . . . 95.6(5) ? H143c C143' H143'b . . . 42.6(2) ? H143c C143' H143'c . . . 152.1(6) ? H143'a C143' H143'b . . . 107.7(4) ? H143'a C143' H143'c . . . 103.1(5) ? H143'b C143' H143'c . . . 110.9(5) ? C141 C144' C142 . . . 74.7(3) ? C141 C144' C144 . . . 86.4(5) ? C141 C144' H144a . . . 104.1(3) ? C141 C144' H144c . . . 114.1(5) ? C141 C144' H144'a . . . 118.0(5) ? C141 C144' H144'b . . . 127.6(7) ? C141 C144' H144'c . . . 109.4(4) ? C142 C144' C144 . . . 158.7(5) ? C142 C144' H144a . . . 128.7(6) ? C142 C144' H144c . . . 153.5(5) ? C142 C144' H144'a . . . 88.4(6) ? C142 C144' H144'b . . . 132.9(5) ? C142 C144' H144'c . . . 46.4(3) ? C144 C144' H144a . . . 46.3(4) ? C144 C144' H144c . . . 45.1(4) ? C144 C144' H144'a . . . 91.9(6) ? C144 C144' H144'b . . . 67.0(5) ? C144 C144' H144'c . . . 153.9(7) ? H144a C144' H144c . . . 75.1(3) ? H144a C144' H144'a . . . 45.8(3) ? H144a C144' H144'b . . . 89.4(4) ? H144a C144' H144'c . . . 140.2(5) ? H144c C144' H144'a . . . 107.0(5) ? H144c C144' H144'b . . . 22.14(17) ? H144c C144' H144'c . . . 108.8(4) ? H144'a C144' H144'b . . . 107.6(5) ? H144'a C144' H144'c . . . 98.2(5) ? H144'b C144' H144'c . . . 86.9(3) ? C14 C15 C16 . . . 122.26(18) ? C14 C15 H15 . . . 121.3(15) ? C16 C15 H15 . . . 116.4(15) ? C11 C16 C15 . . . 120.76(15) ? C11 C16 S1 . . . 120.40(14) ? C15 C16 S1 . . . 118.63(13) ? C16 S1 C42 . . . 103.13(7) ? Li2 O21 C21 . . . 124.50(12) ? Li2 O21 H11 . . . 106.5(15) ? C21 O21 H11 . . . 112.5(14) ? O21 C21 C22 . . . 121.21(16) ? O21 C21 C26 . . . 121.95(13) ? C22 C21 C26 . . . 116.83(13) ? C21 C22 C23 . . . 121.04(17) ? C21 C22 S3 . . . 120.61(11) ? C23 C22 S3 . . . 118.33(12) ? C22 C23 C24 . . . 122.39(15) ? C22 C23 H23 . . . 117.0(13) ? C24 C23 H23 . . . 120.6(13) ? C23 C24 C241 . . . 120.96(15) ? C23 C24 C25 . . . 116.58(14) ? C241 C24 C25 . . . 122.40(17) ? C24 C241 C242 . . . 108.37(16) ? C24 C241 C243 . . . 111.50(17) ? C24 C241 C244 . . . 111.38(16) ? C242 C241 C243 . . . 109.9(2) ? C242 C241 C244 . . . 107.64(19) ? C243 C241 C244 . . . 107.96(18) ? C241 C242 H242a . . . 111(2) ? C241 C242 H242b . . . 113(2) ? C241 C242 H242c . . . 109(2) ? H242a C242 H242b . . . 112(3) ? H242a C242 H242c . . . 107(3) ? H242b C242 H242c . . . 103(3) ? C241 C243 H243a . . . 110(2) ? C241 C243 H243b . . . 115(3) ? C241 C243 H243c . . . 105(2) ? H243a C243 H243b . . . 111(3) ? H243a C243 H243c . . . 104(2) ? H243b C243 H243c . . . 111(3) ? C241 C244 H244a . . . 110.4(15) ? C241 C244 H244b . . . 111.3(16) ? C241 C244 H244c . . . 112.7(15) ? H244a C244 H244b . . . 107(2) ? H244a C244 H244c . . . 110(2) ? H244b C244 H244c . . . 105(3) ? C24 C25 C26 . . . 122.16(18) ? C24 C25 H25 . . . 120.9(11) ? C26 C25 H25 . . . 116.8(10) ? C21 C26 C25 . . . 120.99(14) ? C21 C26 S2 . . . 120.28(10) ? C25 C26 S2 . . . 118.65(14) ? C12 S2 C26 . . . 102.51(8) ? Li2 O31 C31 . . . 127.47(12) ? Li2 O31 H31 . . . 115.0(17) ? C31 O31 H31 . . . 109.7(17) ? O31 C31 C32 . . . 122.91(13) ? O31 C31 C36 . . . 120.30(14) ? C32 C31 C36 . . . 116.77(12) ? C31 C32 C33 . . . 120.76(14) ? C31 C32 S4 . . . 120.53(10) ? C33 C32 S4 . . . 118.41(12) ? C32 C33 C34 . . . 122.38(16) ? C32 C33 H33 . . . 115.9(11) ? C34 C33 H33 . . . 121.6(11) ? C33 C34 C341 . . . 124.11(16) ? C33 C34 C35 . . . 116.51(13) ? C341 C34 C35 . . . 119.36(15) ? C34 C341 C342 . . . 108.81(18) ? C34 C341 C343 . . . 109.56(16) ? C34 C341 C344 . . . 111.77(15) ? C342 C341 C343 . . . 109.61(18) ? C342 C341 C344 . . . 107.77(18) ? C343 C341 C344 . . . 109.3(2) ? C341 C342 H342a . . . 112(2) ? C341 C342 H342b . . . 112.1(18) ? C341 C342 H342c . . . 109.2(18) ? H342a C342 H342b . . . 108(2) ? H342a C342 H342c . . . 108(2) ? H342b C342 H342c . . . 108(2) ? C341 C343 H343a . . . 110.9(18) ? C341 C343 H343b . . . 111.0(17) ? C341 C343 H343c . . . 109.5(16) ? H343a C343 H343b . . . 107(2) ? H343a C343 H343c . . . 108(3) ? H343b C343 H343c . . . 110(2) ? C341 C344 H344a . . . 107.5(18) ? C341 C344 H344b . . . 108.9(13) ? C341 C344 H344c . . . 114.7(17) ? H344a C344 H344b . . . 102(2) ? H344a C344 H344c . . . 112(2) ? H344b C344 H344c . . . 110(2) ? C34 C35 C36 . . . 122.38(15) ? C34 C35 H35 . . . 119.3(11) ? C36 C35 H35 . . . 118.3(11) ? C31 C36 C35 . . . 121.15(15) ? C31 C36 S3 . . . 119.59(10) ? C35 C36 S3 . . . 119.23(12) ? C22 S3 C36 . . . 100.71(9) ? Li1 O41 C41 . . . 127.79(16) ? Li1 O41 H31 . . . 110.0(14) ? C41 O41 H31 . . . 114.3(14) ? O41 C41 C42 . . . 121.08(14) ? O41 C41 C46 . . . 122.67(17) ? C42 C41 C46 . . . 116.25(16) ? S1 C42 C41 . . . 119.20(13) ? S1 C42 C43 . . . 119.03(14) ? C41 C42 C43 . . . 121.72(15) ? C42 C43 C44 . . . 121.8(2) ? C42 C43 H43 . . . 116.7(12) ? C44 C43 H43 . . . 121.4(12) ? C43 C44 C441 . . . 123.2(2) ? C43 C44 C45 . . . 116.60(19) ? C441 C44 C45 . . . 120.22(16) ? C44 C441 C442 . . . 109.2(2) ? C44 C441 C443 . . . 109.2(2) ? C44 C441 C444 . . . 111.94(18) ? C442 C441 C443 . . . 109.75(19) ? C442 C441 C444 . . . 107.9(2) ? C443 C441 C444 . . . 108.8(2) ? C441 C442 H442a . . . 108(2) ? C441 C442 H442b . . . 111.8(19) ? C441 C442 H442c . . . 112.4(16) ? H442a C442 H442b . . . 110(3) ? H442a C442 H442c . . . 107(3) ? H442b C442 H442c . . . 108(3) ? C441 C443 H443a . . . 111.3(17) ? C441 C443 H443b . . . 113.7(14) ? C441 C443 H443c . . . 112.0(14) ? H443a C443 H443b . . . 109(3) ? H443a C443 H443c . . . 107(3) ? H443b C443 H443c . . . 104(2) ? C441 C444 H444a . . . 110(2) ? C441 C444 H444b . . . 107.5(15) ? C441 C444 H444c . . . 112(2) ? H444a C444 H444b . . . 107(2) ? H444a C444 H444c . . . 106(3) ? H444b C444 H444c . . . 114(2) ? C44 C45 C46 . . . 122.66(15) ? C44 C45 H45 . . . 118.9(18) ? C46 C45 H45 . . . 118.4(18) ? C41 C46 C45 . . . 120.88(18) ? C41 C46 S4 . . . 120.57(15) ? C45 C46 S4 . . . 118.44(12) ? C32 S4 C46 . . . 104.67(8) ? Li1 O01 Li2 . . . 108.24(13) ? Li1 O01 H01a . . . 102(2) ? Li1 O01 H01b . . . 121.9(19) ? Li2 O01 H01a . . . 109.7(15) ? Li2 O01 H01b . . . 110.0(15) ? H01a O01 H01b . . . 105(2) ? Li2 O02 H02a . . . 123(2) ? Li2 O02 H02b . . . 125(2) ? H02a O02 H02b . . . 105(3) ? C102 O101 C105 . . . 109.3(6) ? C102 O101 O101' . . . 79.0(7) ? C102 O101 C102' . . . 30.7(5) ? C102 O101 C105' . . . 101.9(6) ? C102 O101 H102'a . . . 73.3(4) ? C102 O101 H105'a . . . 118.4(5) ? C105 O101 O101' . . . 48.3(7) ? C105 O101 C102' . . . 102.8(9) ? C105 O101 C105' . . . 37.8(5) ? C105 O101 H102'a . . . 119.6(6) ? C105 O101 H105'a . . . 67.6(5) ? O101' O101 C102' . . . 58.5(9) ? O101' O101 C105' . . . 79.5(8) ? O101' O101 H102'a . . . 75.6(7) ? O101' O101 H105'a . . . 114.9(8) ? C102' O101 C105' . . . 115.8(9) ? C102' O101 H102'a . . . 49.2(6) ? C102' O101 H105'a . . . 145.3(7) ? C105' O101 H102'a . . . 155.1(8) ? C105' O101 H105'a . . . 37.3(5) ? H102'a O101 H105'a . . . 164.8(7) ? O101 C102 C103 . . . 106.3(6) ? O101 C102 C102' . . . 67.1(11) ? O101 C102 C103' . . . 93.7(8) ? O101 C102 H102a . . . 114.4(8) ? O101 C102 H102b . . . 97.4(5) ? O101 C102 H102'a . . . 35.6(3) ? C103 C102 C102' . . . 87.1(15) ? C103 C102 C103' . . . 38.7(7) ? C103 C102 H102a . . . 122.5(7) ? C103 C102 H102b . . . 104.0(6) ? C103 C102 H102'a . . . 116.8(5) ? C102' C102 C103' . . . 116.2(16) ? C102' C102 H102a . . . 145.2(18) ? C102' C102 H102b . . . 40.4(12) ? C102' C102 H102'a . . . 40.3(12) ? C103' C102 H102a . . . 98.6(8) ? C103' C102 H102b . . . 142.7(10) ? C103' C102 H102'a . . . 124.0(7) ? H102a C102 H102b . . . 108.8(9) ? H102a C102 H102'a . . . 120.1(8) ? H102b C102 H102'a . . . 62.0(3) ? C102 C103 C104 . . . 104.1(6) ? C102 C103 O101' . . . 80.1(8) ? C102 C103 C102' . . . 29.1(6) ? C102 C103 C103' . . . 80.4(14) ? C102 C103 C104' . . . 101.5(7) ? C102 C103 H103a . . . 105.1(7) ? C102 C103 H103b . . . 116.3(7) ? C102 C103 H103'b . . . 101.0(6) ? C102 C103 H104'b . . . 136.9(6) ? C104 C103 O101' . . . 60.8(7) ? C104 C103 C102' . . . 100.7(7) ? C104 C103 C103' . . . 58.1(11) ? C104 C103 C104' . . . 27.9(4) ? C104 C103 H103a . . . 112.6(7) ? C104 C103 H103b . . . 106.7(6) ? C104 C103 H103'b . . . 102.6(6) ? C104 C103 H104'b . . . 34.7(4) ? O101' C103 C102' . . . 55.8(9) ? O101' C103 C103' . . . 107.5(11) ? O101' C103 C104' . . . 87.1(7) ? O101' C103 H103a . . . 172.8(10) ? O101' C103 H103b . . . 69.1(7) ? O101' C103 H103'b . . . 162.8(9) ? O101' C103 H104'b . . . 83.9(7) ? C102' C103 C103' . . . 102.8(14) ? C102' C103 C104' . . . 112.1(8) ? C102' C103 H103a . . . 130.7(9) ? C102' C103 H103b . . . 90.7(7) ? C102' C103 H103'b . . . 129.1(8) ? C102' C103 H104'b . . . 134.2(7) ? C103' C103 C104' . . . 32.5(11) ? C103' C103 H103a . . . 69.0(10) ? C103' C103 H103b . . . 161.0(16) ? C103' C103 H103'b . . . 56.3(9) ? C103' C103 H104'b . . . 66.7(13) ? C104' C103 H103a . . . 87.0(6) ? C104' C103 H103b . . . 129.6(8) ? C104' C103 H103'b . . . 75.9(5) ? C104' C103 H104'b . . . 37.6(4) ? H103a C103 H103b . . . 112.0(7) ? H103a C103 H103'b . . . 12.73(8) ? H103a C103 H104'b . . . 88.9(6) ? H103b C103 H103'b . . . 123.9(8) ? H103b C103 H104'b . . . 94.3(6) ? H103'b C103 H104'b . . . 83.8(5) ? C103 C104 C105 . . . 102.6(7) ? C103 C104 O101' . . . 66.0(7) ? C103 C104 C103' . . . 38.2(8) ? C103 C104 C104' . . . 59.1(8) ? C103 C104 C105' . . . 101.0(8) ? C103 C104 H104a . . . 102.8(6) ? C103 C104 H104b . . . 110.7(7) ? C103 C104 H104'b . . . 59.9(5) ? C105 C104 O101' . . . 50.5(7) ? C105 C104 C103' . . . 108.2(11) ? C105 C104 C104' . . . 124.2(13) ? C105 C104 C105' . . . 38.3(5) ? C105 C104 H104a . . . 104.5(8) ? C105 C104 H104b . . . 128.1(7) ? C105 C104 H104'b . . . 155.8(9) ? O101' C104 C103' . . . 96.1(11) ? O101' C104 C104' . . . 121.2(12) ? O101' C104 C105' . . . 80.8(9) ? O101' C104 H104a . . . 144.0(11) ? O101' C104 H104b . . . 110.5(9) ? O101' C104 H104'b . . . 105.3(9) ? C103' C104 C104' . . . 25.1(10) ? C103' C104 C105' . . . 83.6(10) ? C103' C104 H104a . . . 64.8(8) ? C103' C104 H104b . . . 122.7(11) ? C103' C104 H104'b . . . 69.5(9) ? C104' C104 C105' . . . 90.1(11) ? C104' C104 H104a . . . 45.9(7) ? C104' C104 H104b . . . 107.1(12) ? C104' C104 H104'b . . . 63.8(8) ? C105' C104 H104a . . . 67.5(6) ? C105' C104 H104b . . . 148.2(9) ? C105' C104 H104'b . . . 152.8(9) ? H104a C104 H104b . . . 105.4(8) ? H104a C104 H104'b . . . 96.2(6) ? H104b C104 H104'b . . . 55.1(5) ? O101 C105 C104 . . . 105.6(6) ? O101 C105 O101' . . . 79.4(10) ? O101 C105 C104' . . . 88.8(5) ? O101 C105 C105' . . . 67.3(10) ? O101 C105 H105a . . . 126.0(9) ? O101 C105 H105b . . . 107.0(6) ? O101 C105 H105'a . . . 41.6(3) ? O101 C105 H105'b . . . 114.7(7) ? C104 C105 O101' . . . 78.5(9) ? C104 C105 C104' . . . 19.0(4) ? C104 C105 C105' . . . 73.4(9) ? C104 C105 H105a . . . 117.9(9) ? C104 C105 H105b . . . 99.8(7) ? C104 C105 H105'a . . . 103.6(5) ? C104 C105 H105'b . . . 90.7(6) ? O101' C105 C104' . . . 83.7(8) ? O101' C105 C105' . . . 127.8(11) ? O101' C105 H105a . . . 137.1(10) ? O101' C105 H105b . . . 41.1(7) ? O101' C105 H105'a . . . 120.1(11) ? O101' C105 H105'b . . . 164.3(13) ? C104' C105 C105' . . . 57.5(8) ? C104' C105 H105a . . . 125.2(8) ? C104' C105 H105b . . . 113.9(6) ? C104' C105 H105'a . . . 85.2(4) ? C104' C105 H105'b . . . 89.6(5) ? C105' C105 H105a . . . 95.1(10) ? C105' C105 H105b . . . 168.8(11) ? C105' C105 H105'a . . . 34.6(9) ? C105' C105 H105'b . . . 57.8(8) ? H105a C105 H105b . . . 96.1(6) ? H105a C105 H105'a . . . 95.5(7) ? H105a C105 H105'b . . . 40.2(3) ? H105b C105 H105'a . . . 145.0(8) ? H105b C105 H105'b . . . 132.3(7) ? H105'a C105 H105'b . . . 73.3(4) ? O101 O101' C103 . . . 77.7(7) ? O101 O101' C104 . . . 79.0(8) ? O101 O101' C105 . . . 52.3(8) ? O101 O101' C102' . . . 46.5(8) ? O101 O101' H105b . . . 96.4(14) ? C103 O101' C104 . . . 53.2(6) ? C103 O101' C105 . . . 92.6(9) ? C103 O101' C102' . . . 53.2(7) ? C103 O101' H105b . . . 142.3(16) ? C104 O101' C105 . . . 51.1(7) ? C104 O101' C102' . . . 92.8(9) ? C104 O101' H105b . . . 89.1(14) ? C105 O101' C102' . . . 95.2(12) ? C105 O101' H105b . . . 57.2(10) ? C102' O101' H105b . . . 141(2) ? O101 C102' C102 . . . 82.2(12) ? O101 C102' C103 . . . 103.3(10) ? O101 C102' O101' . . . 75.0(10) ? O101 C102' H102a . . . 85.8(7) ? O101 C102' H102b . . . 136(2) ? O101 C102' H102'a . . . 41.4(5) ? O101 C102' H102'b . . . 140.5(11) ? C102 C102' C103 . . . 63.8(13) ? C102 C102' O101' . . . 122.3(18) ? C102 C102' H102a . . . 18.1(10) ? C102 C102' H102b . . . 95.6(16) ? C102 C102' H102'a . . . 111.4(17) ? C102 C102' H102'b . . . 137.2(17) ? C103 C102' O101' . . . 71.0(10) ? C103 C102' H102a . . . 79.8(6) ? C103 C102' H102b . . . 115.4(14) ? C103 C102' H102'a . . . 142.4(13) ? C103 C102' H102'b . . . 99.1(12) ? O101' C102' H102a . . . 139.8(12) ? O101' C102' H102b . . . 136.6(15) ? O101' C102' H102'a . . . 84.2(10) ? O101' C102' H102'b . . . 82.2(11) ? H102a C102' H102b . . . 80.8(11) ? H102a C102' H102'a . . . 104.4(11) ? H102a C102' H102'b . . . 130.4(12) ? H102b C102' H102'a . . . 102.0(17) ? H102b C102' H102'b . . . 54.6(9) ? H102'a C102' H102'b . . . 105.1(11) ? C102 C103' C103 . . . 60.9(11) ? C102 C103' C104 . . . 106.9(10) ? C102 C103' C104' . . . 130.7(16) ? C102 C103' C105' . . . 79.9(9) ? C102 C103' H103a . . . 86.8(12) ? C102 C103' H104a . . . 128.6(12) ? C102 C103' H103'a . . . 73.7(13) ? C102 C103' H103'b . . . 92.0(14) ? C102 C103' H104'a . . . 155.3(15) ? C102 C103' H104'b . . . 124.4(10) ? C103 C103' C104 . . . 83.8(12) ? C103 C103' C104' . . . 102.5(19) ? C103 C103' C105' . . . 105.9(11) ? C103 C103' H103a . . . 52.5(9) ? C103 C103' H104a . . . 128.5(16) ? C103 C103' H103'a . . . 131(2) ? C103 C103' H103'b . . . 61.8(11) ? C103 C103' H104'a . . . 141(2) ? C103 C103' H104'b . . . 70.8(12) ? C104 C103' C104' . . . 24.9(8) ? C104 C103' C105' . . . 49.7(7) ? C104 C103' H103a . . . 120.3(16) ? C104 C103' H104a . . . 44.9(7) ? C104 C103' H103'a . . . 128.6(15) ? C104 C103' H103'b . . . 125.8(18) ? C104 C103' H104'a . . . 73.0(10) ? C104 C103' H104'b . . . 39.3(6) ? C104' C103' C105' . . . 59.4(13) ? C104' C103' H103a . . . 121(2) ? C104' C103' H104a . . . 28.0(9) ? C104' C103' H103'a . . . 121(2) ? C104' C103' H103'b . . . 122(3) ? C104' C103' H104'a . . . 48.6(11) ? C104' C103' H104'b . . . 38.3(11) ? C105' C103' H103a . . . 158.4(12) ? C105' C103' H104a . . . 48.8(6) ? C105' C103' H103'a . . . 81.5(11) ? C105' C103' H103'b . . . 167.7(14) ? C105' C103' H104'a . . . 82.1(9) ? C105' C103' H104'b . . . 88.9(9) ? H103a C103' H104a . . . 142(2) ? H103a C103' H103'a . . . 111.1(15) ? H103a C103' H103'b . . . 9.3(2) ? H103a C103' H104'a . . . 115.0(15) ? H103a C103' H104'b . . . 84.6(13) ? H104a C103' H103'a . . . 93.3(13) ? H104a C103' H103'b . . . 139(2) ? H104a C103' H104'a . . . 35.5(5) ? H104a C103' H104'b . . . 65.7(9) ? H103'a C103' H103'b . . . 105.3(15) ? H103'a C103' H104'a . . . 87.1(11) ? H103'a C103' H104'b . . . 157.9(17) ? H103'b C103' H104'a . . . 108.2(15) ? H103'b C103' H104'b . . . 88.0(15) ? H104'a C103' H104'b . . . 71.8(11) ? C103 C104' C104 . . . 93.0(9) ? C103 C104' C105 . . . 89.0(5) ? C103 C104' C103' . . . 45.0(13) ? C103 C104' C105' . . . 102.8(7) ? C103 C104' H104a . . . 160.5(11) ? C103 C104' H104b . . . 101.6(6) ? C103 C104' H103'b . . . 40.4(3) ? C103 C104' H104'a . . . 133.0(7) ? C103 C104' H104'b . . . 72.1(6) ? C104 C104' C105 . . . 36.8(9) ? C104 C104' C103' . . . 129.9(17) ? C104 C104' C105' . . . 62.2(10) ? C104 C104' H104a . . . 87.1(10) ? C104 C104' H104b . . . 40.7(9) ? C104 C104' H103'b . . . 131.2(10) ? C104 C104' H104'a . . . 132.9(12) ? C104 C104' H104'b . . . 67.1(9) ? C105 C104' C103' . . . 104.9(15) ? C105 C104' C105' . . . 28.8(4) ? C105 C104' H104a . . . 79.5(6) ? C105 C104' H104b . . . 77.3(4) ? C105 C104' H103'b . . . 126.6(6) ? C105 C104' H104'a . . . 132.1(7) ? C105 C104' H104'b . . . 100.5(5) ? C103' C104' C105' . . . 96.8(17) ? C103' C104' H104a . . . 123.1(17) ? C103' C104' H104b . . . 145.6(15) ? C103' C104' H103'b . . . 32.3(15) ? C103' C104' H104'a . . . 95.6(13) ? C103' C104' H104'b . . . 110.0(16) ? C105' C104' H104a . . . 60.3(6) ? C105' C104' H104b . . . 99.2(5) ? C105' C104' H103'b . . . 127.9(7) ? C105' C104' H104'a . . . 107.1(7) ? C105' C104' H104'b . . . 128.7(6) ? H104a C104' H104b . . . 91.2(7) ? H104a C104' H103'b . . . 141.4(7) ? H104a C104' H104'a . . . 53.3(4) ? H104a C104' H104'b . . . 125.2(11) ? H104b C104' H103'b . . . 119.8(6) ? H104b C104' H104'a . . . 108.3(7) ? H104b C104' H104'b . . . 38.1(3) ? H103'b C104' H104'a . . . 92.8(4) ? H103'b C104' H104'b . . . 81.7(5) ? H104'a C104' H104'b . . . 112.5(9) ? O101 C105' C104 . . . 106.7(8) ? O101 C105' C105 . . . 74.9(9) ? O101 C105' C103' . . . 84.3(8) ? O101 C105' C104' . . . 104.4(7) ? O101 C105' H104a . . . 129.0(8) ? O101 C105' H105a . . . 101.2(6) ? O101 C105' H105'a . . . 47.0(6) ? O101 C105' H105'b . . . 130.7(8) ? C104 C105' C105 . . . 68.3(9) ? C104 C105' C103' . . . 46.8(7) ? C104 C105' C104' . . . 27.7(4) ? C104 C105' H104a . . . 42.4(4) ? C104 C105' H105a . . . 90.7(7) ? C104 C105' H105'a . . . 151.4(12) ? C104 C105' H105'b . . . 93.6(10) ? C105 C105' C103' . . . 100.8(11) ? C105 C105' C104' . . . 93.6(10) ? C105 C105' H104a . . . 109.3(12) ? C105 C105' H105a . . . 41.8(6) ? C105 C105' H105'a . . . 107.2(12) ? C105 C105' H105'b . . . 71.9(9) ? C103' C105' C104' . . . 23.8(7) ? C103' C105' H104a . . . 44.7(7) ? C103' C105' H105a . . . 135.8(10) ? C103' C105' H105'a . . . 110.6(11) ? C103' C105' H105'b . . . 136.8(12) ? C104' C105' H104a . . . 27.1(3) ? C104' C105' H105a . . . 117.8(9) ? C104' C105' H105'a . . . 134.1(10) ? C104' C105' H105'b . . . 113.0(10) ? H104a C105' H105a . . . 115.0(9) ? H104a C105' H105'a . . . 139.2(9) ? H104a C105' H105'b . . . 96.3(9) ? H105a C105' H105'a . . . 104.3(8) ? H105a C105' H105'b . . . 32.7(3) ? H105'a C105' H105'b . . . 112.2(11) ? Li1 O201 C202 . . . 125.06(15) ? Li1 O201 C205 . . . 125.74(14) ? C202 O201 C205 . . . 109.06(13) ? O201 C202 C203 . . . 106.77(19) ? O201 C202 H202a . . . 105.7(17) ? O201 C202 H202b . . . 106.2(15) ? C203 C202 H202a . . . 117.9(14) ? C203 C202 H202b . . . 102.4(14) ? H202a C202 H202b . . . 117(3) ? C202 C203 C204 . . . 102.62(16) ? C202 C203 H203a . . . 109.8(17) ? C202 C203 H203b . . . 110.4(16) ? C204 C203 H203a . . . 111(2) ? C204 C203 H203b . . . 115.0(17) ? H203a C203 H203b . . . 108(3) ? C203 C204 C205 . . . 101.63(17) ? C203 C204 H204a . . . 115.6(13) ? C203 C204 H204b . . . 111.0(18) ? C205 C204 H204a . . . 110.8(16) ? C205 C204 H204b . . . 111.4(14) ? H204a C204 H204b . . . 106(2) ? O201 C205 C204 . . . 105.37(17) ? O201 C205 H205a . . . 106.3(14) ? O201 C205 H205b . . . 110.0(14) ? C204 C205 H205a . . . 114.0(15) ? C204 C205 H205b . . . 111.3(11) ? H205a C205 H205b . . . 110(2) ? O401 C405 C404 . . . 104.95(18) ? O401 C405 H405a . . . 105.7(14) ? O401 C405 H405b . . . 107.6(15) ? C404 C405 H405a . . . 112.5(15) ? C404 C405 H405b . . . 114.6(12) ? H405a C405 H405b . . . 111(2) ? C302 O301 C305 . . . 105.74(18) ? O301 C302 C303 . . . 104.91(16) ? O301 C302 H302a . . . 111.0(17) ? O301 C302 H302b . . . 107.2(18) ? C303 C302 H302a . . . 109.5(16) ? C303 C302 H302b . . . 113.3(17) ? H302a C302 H302b . . . 110.8(19) ? C302 C303 C304 . . . 104.3(2) ? C302 C303 H303a . . . 110.4(14) ? C302 C303 H303b . . . 108.4(17) ? C304 C303 H303a . . . 111.3(13) ? C304 C303 H303b . . . 110.3(15) ? H303a C303 H303b . . . 112(3) ? C303 C304 C305 . . . 103.84(16) ? C303 C304 H304a . . . 111.9(16) ? C303 C304 H304b . . . 110.7(15) ? C305 C304 H304a . . . 112.9(17) ? C305 C304 H304b . . . 111.3(19) ? H304a C304 H304b . . . 106(2) ? O301 C305 C304 . . . 105.6(2) ? O301 C305 H305a . . . 107.1(15) ? O301 C305 H305b . . . 110.0(13) ? C304 C305 H305a . . . 111.4(17) ? C304 C305 H305b . . . 110(2) ? H305a C305 H305b . . . 112(2) ? C405 O401 C402 . . . 108.16(16) ? O401 C402 C403 . . . 107.0(2) ? O401 C402 H402a . . . 113.0(18) ? O401 C402 H402b . . . 102.9(17) ? C403 C402 H402a . . . 110.0(17) ? C403 C402 H402b . . . 113.6(17) ? H402a C402 H402b . . . 110(2) ? C402 C403 C404 . . . 102.97(18) ? C402 C403 H403a . . . 109(2) ? C402 C403 H403b . . . 105.1(16) ? C404 C403 H403a . . . 115.8(16) ? C404 C403 H403b . . . 113(2) ? H403a C403 H403b . . . 109(3) ? C405 C404 C403 . . . 101.70(15) ? C405 C404 H404a . . . 114.0(16) ? C405 C404 H404b . . . 110.0(13) ? C403 C404 H404a . . . 114.5(14) ? C403 C404 H404b . . . 109.4(15) ? H404a C404 H404b . . . 107.1(19) ? O11 H11 O21 . . . 169(3) ? C142 H142b H144'c . . . 80.2(2) ? C142 H142c H142'b . . . 118.8(2) ? C143 H143a C142' . . . 51.8(3) ? C143 H143a H142'a . . . 98.7(2) ? C142' H143a H142'a . . . 46.9(2) ? C143 H143b C142' . . . 70.3(4) ? C143 H143b H142'c . . . 142.3(3) ? C142' H143b H142'c . . . 72.0(3) ? C143 H143c C143' . . . 92.1(4) ? C143 H143c H143'b . . . 161.3(3) ? C143' H143c H143'b . . . 70.8(3) ? C144 H144a C144' . . . 47.5(4) ? C144 H144a H144'a . . . 88.3(2) ? C144' H144a H144'a . . . 41.0(3) ? C144 H144c C144' . . . 51.7(3) ? C144 H144c H144'b . . . 91.2(2) ? C144' H144c H144'b . . . 39.8(2) ? C143 H142'a C142' . . . 50.2(3) ? C143 H142'a H143a . . . 45.02(17) ? C142' H142'a H143a . . . 95.2(2) ? C142' H142'b H142c . . . 125.9(3) ? C143 H142'c C142' . . . 48.4(3) ? C143 H142'c H143b . . . 23.70(17) ? C142' H142'c H143b . . . 72.0(2) ? C143' H143'b H143c . . . 66.6(3) ? C144 H144'a C144' . . . 47.3(4) ? C144 H144'a H144a . . . 46.15(19) ? C144' H144'a H144a . . . 93.3(4) ? C144 H144'b C144' . . . 60.2(4) ? C144 H144'b H144c . . . 58.2(2) ? C144' H144'b H144c . . . 118.0(3) ? C142 H144'c C144' . . . 82.4(3) ? C142 H144'c H142b . . . 61.01(19) ? C144' H144'c H142b . . . 141.3(3) ? O31 H31 O41 . . . 161(3) ? C102 H102a C102' . . . 16.7(8) ? C102 H102b C102' . . . 43.9(10) ? C102 H102b H102'b . . . 114.0(4) ? C102' H102b H102'b . . . 77.3(11) ? C103 H103a C103' . . . 58.5(9) ? C103 H103a H103'b . . . 101.2(4) ? C103' H103a H103'b . . . 42.8(7) ? C104 H104a C103' . . . 70.3(8) ? C104 H104a C104' . . . 47.0(6) ? C104 H104a C105' . . . 70.1(7) ? C104 H104a H104'a . . . 120.1(4) ? C103' H104a C104' . . . 28.9(10) ? C103' H104a C105' . . . 86.5(9) ? C103' H104a H104'a . . . 70.5(7) ? C104' H104a C105' . . . 92.6(7) ? C104' H104a H104'a . . . 78.6(5) ? C105' H104a H104'a . . . 147.1(4) ? C104 H104b C104' . . . 32.2(5) ? C104 H104b H104'b . . . 62.2(5) ? C104' H104b H104'b . . . 40.4(3) ? C105 H105a C105' . . . 43.1(6) ? C105 H105a H105'b . . . 87.6(4) ? C105' H105a H105'b . . . 48.1(5) ? C105 H105b O101' . . . 81.7(11) ? O101 H102'a C102 . . . 71.1(4) ? O101 H102'a C102' . . . 89.4(8) ? C102 H102'a C102' . . . 28.3(7) ? C102' H102'b H102b . . . 48.1(9) ? C103 H103'b C103' . . . 61.9(10) ? C103 H103'b C104' . . . 63.7(5) ? C103 H103'b H103a . . . 66.0(4) ? C103' H103'b C104' . . . 25.5(13) ? C103' H103'b H103a . . . 127.9(9) ? C104' H103'b H103a . . . 122.3(3) ? C103' H104'a C104' . . . 35.8(8) ? C103' H104'a H104a . . . 74.0(6) ? C104' H104'a H104a . . . 48.1(4) ? C103 H104'b C104 . . . 85.3(7) ? C103 H104'b C103' . . . 42.5(8) ? C103 H104'b C104' . . . 70.3(6) ? C103 H104'b H104b . . . 139.5(2) ? C104 H104'b C103' . . . 71.2(9) ? C104 H104'b C104' . . . 49.1(6) ? C104 H104'b H104b . . . 62.7(6) ? C103' H104'b C104' . . . 31.7(9) ? C103' H104'b H104b . . . 131.5(7) ? C104' H104'b H104b . . . 101.5(5) ? O101 H105'a C105 . . . 70.8(5) ? O101 H105'a C105' . . . 95.7(8) ? C105 H105'a C105' . . . 38.3(7) ? C105 H105'b C105' . . . 50.3(6) ? C105 H105'b H105a . . . 52.2(3) ? C105' H105'b H105a . . . 99.2(5) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Li1 Li2 3.342(4) . . ? Li1 C11 2.965(4) . . ? Li1 C16 3.249(4) . . ? Li1 S1 2.660(4) . . ? Li1 O21 3.494(3) . . ? Li1 O31 3.423(3) . . ? Li1 C41 2.950(3) . . ? Li1 C42 3.263(4) . . ? Li1 C202 3.053(3) . . ? Li1 C205 3.055(3) . . ? Li1 H11 2.55(3) . . ? Li1 H31 2.77(3) . . ? Li1 H202a 3.13(2) . . ? Li1 H202b 3.33(3) . . ? Li1 H205a 3.05(2) . . ? Li1 H402a 3.27(4) . . ? Li1 H01a 2.38(3) . . ? Li1 H01b 2.60(3) . . ? Li1 H02a 3.23(3) . '2 576' ? Li2 O11 3.465(4) . . ? Li2 C21 2.970(3) . . ? Li2 C22 3.243(3) . . ? Li2 C31 2.974(3) . . ? Li2 C36 3.264(3) . . ? Li2 S3 2.645(2) . . ? Li2 O41 3.490(3) . . ? Li2 H11 2.73(4) . . ? Li2 H31 2.59(4) . . ? Li2 H405b 3.25(3) . . ? Li2 H404a 3.30(3) . '2 676' ? Li2 H01a 2.49(2) . . ? Li2 H01b 3.18(2) . '2 576' ? Li2 H01b 2.474(19) . . ? Li2 H02a 2.45(3) . . ? Li2 H02b 2.49(3) . . ? O11 C12 2.408(2) . . ? O11 C16 2.396(2) . . ? O11 S1 3.0261(14) . . ? O11 O21 2.4515(18) . . ? O11 S2 3.0547(12) . . ? O11 O02 2.8811(17) . '2 576' ? O11 H02a 2.12(3) . '2 576' ? C11 C13 2.433(3) . . ? C11 C14 2.859(3) . . ? C11 C15 2.438(3) . . ? C11 S1 2.7755(16) . . ? C11 S2 2.7795(16) . . ? C11 H11 2.05(4) . . ? C12 C14 2.443(3) . . ? C12 C15 2.767(3) . . ? C12 C16 2.406(2) . . ? C12 C26 2.783(2) . . ? C12 H11 2.64(4) . . ? C12 H13 2.03(3) . . ? C13 C141 2.562(4) . . ? C13 C144 2.911(6) . . ? C13 C15 2.370(3) . . ? C13 C16 2.762(2) . . ? C13 S2 2.740(2) . . ? C14 C142 2.595(6) . . ? C14 C143 2.433(6) . . ? C14 C144 2.599(6) . . ? C14 C142' 2.559(6) . . ? C14 C143' 2.570(5) . . ? C14 C144' 2.383(7) . . ? C14 C16 2.440(3) . . ? C14 H13 2.04(2) . . ? C14 H143b 2.649(2) . . ? C14 H143c 2.6531(19) . . ? C14 H144'b 2.667(2) . . ? C14 H144'c 2.678(2) . . ? C14 H15 2.04(2) . . ? C141 C15 2.552(4) . . ? C141 H142a 2.255(3) . . ? C141 H142b 2.337(2) . . ? C141 H142c 2.138(2) . . ? C141 H143a 2.008(3) . . ? C141 H143b 1.949(3) . . ? C141 H143c 1.929(2) . . ? C141 H144a 2.123(3) . . ? C141 H144b 2.109(3) . . ? C141 H144c 2.182(3) . . ? C141 H142'a 2.153(3) . . ? C141 H142'b 2.080(3) . . ? C141 H142'c 2.234(3) . . ? C141 H143'a 2.205(2) . . ? C141 H143'b 2.380(2) . . ? C141 H143'c 2.205(2) . . ? C141 H144'a 1.912(3) . . ? C141 H144'b 2.023(3) . . ? C141 H144'c 2.041(3) . . ? C142 C143 2.496(5) . . ? C142 C144 2.490(6) . . ? C142 H143a 2.669(4) . . ? C142 H144a 2.608(4) . . ? C142 H142'a 2.274(4) . . ? C142 H142'b 1.575(5) . . ? C142 H144'a 1.741(4) . . ? C142 H144'b 2.256(4) . . ? C143 C144 2.494(7) . . ? C143 C144' 2.400(6) . . ? C143 H142c 2.567(4) . . ? C143 H144a 2.648(5) . . ? C143 H142'b 2.051(4) . . ? C143 H143'a 1.673(4) . . ? C143 H143'b 1.733(5) . . ? C143 H143'c 2.377(5) . . ? C143 H144'a 2.614(5) . . ? C144 C142' 2.983(7) . . ? C144 H13 2.52(3) . . ? C144 H142a 2.635(4) . . ? C144 H143'a 2.176(4) . . ? C144 H143'c 1.814(4) . . ? C144 H144'c 2.151(4) . . ? C142' C143' 2.480(6) . . ? C142' C144' 2.498(7) . . ? C142' C15 2.859(6) . . ? C142' H142a 2.243(5) . . ? C142' H142c 1.662(4) . . ? C142' H143c 2.059(4) . . ? C142' H143'a 2.645(4) . . ? C142' H144'a 2.679(5) . . ? C142' H15 2.50(2) . . ? C143' C143' 2.771(6) . '2 575' ? C143' C144' 2.490(6) . . ? C143' H143a 1.994(5) . . ? C143' H143b 2.263(5) . . ? C143' H144a 2.324(6) . . ? C143' H144b 1.647(5) . . ? C143' H142'a 2.676(5) . . ? C143' H143'a 2.579(4) . '2 575' ? C143' H143'c 2.308(4) . '2 575' ? C144' H142a 1.751(7) . . ? C144' H142b 1.793(5) . . ? C144' H142c 2.392(6) . . ? C144' H143a 2.671(5) . . ? C144' H144b 1.991(6) . . ? C144' H143'a 2.686(4) . . ? C144' H143'c 2.629(5) . . ? C15 S1 2.738(2) . . ? C16 C42 2.790(2) . . ? C16 H15 1.99(3) . . ? S1 O41 2.9948(15) . . ? S1 C41 2.7605(17) . . ? S1 C43 2.7456(18) . . ? S1 H15 2.76(2) . . ? S1 H43 2.78(2) . . ? O21 C22 2.4009(16) . . ? O21 C26 2.411(2) . . ? O21 S2 3.0493(14) . . ? O21 S3 3.0407(12) . . ? O21 O01 2.9964(16) . '2 576' ? O21 H01b 2.17(2) . '2 576' ? C21 C23 2.4409(19) . . ? C21 C24 2.868(2) . . ? C21 C25 2.444(2) . . ? C21 S2 2.7771(18) . . ? C21 S3 2.7818(18) . . ? C21 H11 2.26(3) . . ? C22 C24 2.443(2) . . ? C22 C25 2.768(3) . . ? C22 C26 2.404(3) . . ? C22 C36 2.746(2) . . ? C22 H23 2.010(17) . . ? C23 C241 2.549(3) . . ? C23 C244 2.921(2) . . ? C23 C25 2.377(3) . . ? C23 C26 2.767(2) . . ? C23 S3 2.7360(19) . . ? C24 C242 2.487(3) . . ? C24 C243 2.526(3) . . ? C24 C244 2.531(2) . . ? C24 C26 2.447(2) . . ? C24 H23 2.05(2) . . ? C24 H242c 2.65(3) . . ? C24 H243c 2.70(3) . . ? C24 H244b 2.69(3) . . ? C24 H25 2.07(2) . . ? C241 C25 2.571(2) . . ? C241 H242a 2.10(3) . . ? C241 H242b 2.19(5) . . ? C241 H242c 2.03(3) . . ? C241 H243a 2.09(3) . . ? C241 H243b 2.12(4) . . ? C241 H243c 2.04(3) . . ? C241 H244a 2.10(2) . . ? C241 H244b 2.10(3) . . ? C241 H244c 2.12(3) . . ? C242 C243 2.502(5) . . ? C242 C244 2.474(4) . . ? C242 H244c 2.65(3) . . ? C243 C244 2.470(4) . . ? C243 C25 2.919(3) . . ? C243 H242a 2.69(4) . . ? C243 H242c 2.68(4) . . ? C243 H244a 2.58(3) . . ? C243 H25 2.624(18) . . ? C244 H23 2.62(2) . . ? C244 H242a 2.69(3) . . ? C244 H243a 2.61(3) . . ? C244 H243c 2.59(3) . . ? C25 S2 2.7419(14) . . ? C26 H25 2.02(2) . . ? S2 H11 2.69(4) . . ? S2 H25 2.777(17) . . ? O31 C32 2.4129(18) . . ? O31 C36 2.3843(16) . . ? O31 S3 2.9940(12) . . ? O31 O41 2.4302(18) . . ? O31 S4 3.0762(12) . . ? C31 C33 2.442(2) . . ? C31 C34 2.867(2) . . ? C31 C35 2.4396(19) . . ? C31 S3 2.7685(17) . . ? C31 S4 2.7823(17) . . ? C31 H31 1.95(3) . . ? C32 C34 2.447(2) . . ? C32 C35 2.769(2) . . ? C32 C36 2.407(2) . . ? C32 C46 2.824(2) . . ? C32 H31 2.52(3) . . ? C32 H33 1.971(19) . . ? C33 C341 2.590(2) . . ? C33 C344 2.896(2) . . ? C33 C35 2.376(2) . . ? C33 C36 2.765(2) . . ? C33 S4 2.7405(15) . . ? C34 C342 2.498(3) . . ? C34 C343 2.511(3) . . ? C34 C344 2.535(3) . . ? C34 C36 2.440(2) . . ? C34 H33 2.02(2) . . ? C34 H342c 2.70(3) . . ? C34 H35 2.05(2) . . ? C341 C35 2.533(2) . . ? C341 H342a 2.10(3) . . ? C341 H342b 2.12(3) . . ? C341 H342c 2.10(3) . . ? C341 H343a 2.09(3) . . ? C341 H343b 2.12(3) . . ? C341 H343c 2.07(3) . . ? C341 H344a 2.05(3) . . ? C341 H344b 2.07(3) . . ? C341 H344c 2.13(3) . . ? C341 H35 2.67(2) . . ? C342 C343 2.513(4) . . ? C342 C344 2.475(4) . . ? C342 H344a 2.67(3) . . ? C343 C344 2.500(4) . . ? C343 H342c 2.69(3) . . ? C343 H344a 2.61(3) . . ? C343 H344b 2.65(2) . . ? C344 H33 2.575(17) . . ? C344 H342a 2.67(3) . . ? C344 H343a 2.69(3) . . ? C344 H343c 2.68(3) . . ? C35 S3 2.7404(17) . . ? C36 H35 2.034(17) . . ? S3 H23 2.77(2) . . ? O41 C42 2.384(3) . . ? O41 C46 2.408(2) . . ? O41 S4 3.0691(12) . . ? C41 C43 2.454(3) . . ? C41 C44 2.874(3) . . ? C41 C45 2.443(2) . . ? C41 S4 2.7856(18) . . ? C41 H31 2.31(4) . . ? C42 C44 2.438(2) . . ? C42 C45 2.758(2) . . ? C42 C46 2.404(2) . . ? C42 H43 2.02(2) . . ? C43 C441 2.578(3) . . ? C43 C444 2.884(4) . . ? C43 C45 2.377(3) . . ? C43 C46 2.776(3) . . ? C44 C442 2.506(4) . . ? C44 C443 2.499(3) . . ? C44 C444 2.544(4) . . ? C44 C46 2.449(3) . . ? C44 H43 2.06(2) . . ? C44 H45 2.01(3) . . ? C441 C45 2.549(4) . . ? C441 H442a 2.02(3) . . ? C441 H442b 2.11(3) . . ? C441 H442c 2.14(3) . . ? C441 H443a 2.05(3) . . ? C441 H443b 2.14(2) . . ? C441 H443c 2.10(2) . . ? C441 H444a 2.09(4) . . ? C441 H444b 2.07(3) . . ? C441 H444c 2.19(3) . . ? C441 H45 2.67(3) . . ? C442 C443 2.507(4) . . ? C442 C444 2.482(5) . . ? C442 H443a 2.70(3) . . ? C442 H444a 2.68(4) . . ? C443 C444 2.489(4) . . ? C443 H442a 2.62(3) . . ? C443 H444a 2.67(3) . . ? C443 H444b 2.64(2) . . ? C444 H43 2.54(2) . . ? C444 H442a 2.64(3) . . ? C444 H442b 2.68(3) . . ? C444 H443a 2.66(3) . . ? C45 S4 2.733(2) . . ? C46 H45 2.00(2) . . ? S4 H31 2.64(3) . . ? S4 H33 2.749(17) . . ? S4 H45 2.78(3) . . ? O01 O02 2.965(2) . . ? O01 O201 2.9684(18) . . ? O01 O401 2.706(2) . . ? O02 O301 2.772(2) . '2 676' ? O101 C103 2.286(10) . . ? O101 C104 2.267(12) . . ? O101 C103' 2.215(19) . . ? O101 C104' 2.383(10) . . ? O101 H143'b 2.663(6) . . ? O101 H102a 1.948(5) . . ? O101 H102b 1.927(5) . . ? O101 H104a 2.527(6) . . ? O101 H105a 2.119(6) . . ? O101 H105b 2.119(6) . . ? O101 H102'b 2.154(5) . . ? O101 H103'a 2.199(5) . . ? O101 H105'b 2.197(6) . . ? C102 C104 2.365(13) . . ? C102 C105 2.383(11) . . ? C102 O101' 2.101(19) . . ? C102 C104' 2.144(12) . . ? C102 C105' 2.219(13) . . ? C102 H103a 1.863(8) . . ? C102 H103b 1.998(9) . . ? C102 H104a 2.604(8) . . ? C102 H102'b 1.563(7) . . ? C102 H103'a 1.612(7) . . ? C102 H103'b 1.860(8) . . ? C102 H104'b 2.590(9) . . ? C102 H105'a 2.149(7) . . ? C103 C105 2.338(10) . . ? C103 C105' 2.345(13) . . ? C103 H102a 1.957(9) . . ? C103 H102b 1.959(8) . . ? C103 H104a 2.087(7) . . ? C103 H104b 2.112(8) . . ? C103 H105b 2.613(6) . . ? C103 H102'a 2.447(8) . . ? C103 H102'b 1.926(7) . . ? C103 H103'a 1.827(7) . . ? C103 H104'a 2.161(7) . . ? C104 C102' 2.428(18) . . ? C104 H103a 2.139(7) . . ? C104 H103b 2.081(8) . . ? C104 H105a 1.979(8) . . ? C104 H105b 1.961(7) . . ? C104 H103'a 2.149(8) . . ? C104 H103'b 2.064(7) . . ? C104 H104'a 1.584(7) . . ? C104 H105'a 2.214(10) . . ? C104 H105'b 1.808(8) . . ? C105 C102' 2.203(17) . . ? C105 C103' 2.233(16) . . ? C105 H104a 1.922(7) . . ? C105 H104b 2.086(9) . . ? C105 H102'a 2.058(9) . . ? C105 H103'a 2.644(7) . . ? C105 H104'a 2.666(7) . . ? C105 H104'b 2.255(8) . . ? O101' C103' 2.33(2) . . ? O101' C104' 2.233(17) . . ? O101' C105' 2.08(2) . . ? O101' H102b 2.17(2) . . ? O101' H102b 2.677(16) . '2 675' ? O101' H103b 1.733(17) . . ? O101' H104a 2.650(16) . . ? O101' H104b 2.24(2) . . ? O101' H105a 2.129(18) . . ? O101' H102'a 1.81(2) . . ? O101' H102'b 2.294(17) . '2 675' ? O101' H102'b 1.74(2) . . ? O101' H104'b 2.179(18) . . ? O101' H105'a 2.429(18) . . ? O101' H105'b 2.495(18) . . ? C102' C103' 2.02(2) . . ? C102' C104' 2.431(17) . . ? C102' C105' 2.332(18) . . ? C102' H103a 2.267(14) . . ? C102' H103b 1.824(16) . . ? C102' H105b 2.382(14) . . ? C102' H102'b 2.692(11) . '2 675' ? C102' H103'a 2.279(12) . . ? C102' H103'b 2.312(14) . . ? C102' H105'a 2.278(14) . . ? C103' H102a 1.88(2) . . ? C103' H102b 2.518(19) . . ? C103' H103b 1.914(16) . . ? C103' H104b 2.02(2) . . ? C103' H102'a 2.695(18) . . ? C103' H102'b 2.688(17) . . ? C103' H105'a 2.306(18) . . ? C104' H102a 2.557(9) . . ? C104' H103a 1.620(7) . . ? C104' H103b 2.107(7) . . ? C104' H105a 2.545(7) . . ? C104' H105b 2.617(6) . . ? C104' H103'a 1.547(8) . . ? C104' H105'a 2.291(8) . . ? C104' H105'b 2.223(7) . . ? C105' H102a 2.650(11) . . ? C105' H104b 2.267(13) . . ? C105' H105b 2.085(9) . . ? C105' H102'a 2.242(11) . . ? C105' H103'a 1.987(9) . . ? C105' H104'a 2.119(10) . . ? C105' H104'b 2.285(12) . . ? O201 C203 2.364(2) . . ? O201 C204 2.345(2) . . ? O201 H202a 1.94(3) . . ? O201 H202b 2.05(4) . . ? O201 H205a 1.97(2) . . ? O201 H205b 2.00(3) . . ? C202 C204 2.357(3) . . ? C202 C205 2.345(3) . . ? C202 H203a 2.15(4) . . ? C202 H203b 2.07(2) . . ? C203 C205 2.350(3) . . ? C203 H202a 2.13(3) . . ? C203 H202b 2.05(3) . . ? C203 H204a 2.19(3) . . ? C203 H204b 2.07(3) . . ? C204 H203a 2.18(4) . . ? C204 H203b 2.14(3) . . ? C204 H205a 2.13(2) . . ? C204 H205b 2.08(3) . . ? C205 H204a 2.13(2) . . ? C205 H204b 2.07(3) . . ? C405 C402 2.344(4) . . ? C405 C403 2.344(3) . . ? C405 H403b 2.69(3) . . ? C405 H404a 2.10(2) . . ? C405 H404b 2.07(2) . . ? O301 C303 2.339(3) . . ? O301 C304 2.351(3) . . ? O301 H302a 2.01(3) . . ? O301 H302b 1.96(3) . . ? O301 H305a 1.99(2) . . ? O301 H305b 2.00(3) . . ? O301 H02b 1.97(3) . '2 676' ? C302 C304 2.414(3) . . ? C302 C305 2.280(3) . . ? C302 H303a 2.10(3) . . ? C302 H303b 2.03(3) . . ? C302 H305b 2.64(3) . . ? C303 C305 2.410(4) . . ? C303 H302a 2.07(2) . . ? C303 H302b 2.10(2) . . ? C303 H304a 2.09(2) . . ? C303 H304b 2.12(2) . . ? C304 H303a 2.13(3) . . ? C304 H303b 2.07(3) . . ? C304 H305a 2.12(4) . . ? C304 H305b 2.08(3) . . ? C305 H302a 2.64(2) . . ? C305 H304a 2.08(3) . . ? C305 H304b 2.12(3) . . ? O401 C403 2.382(3) . . ? O401 C404 2.343(2) . . ? O401 H405a 1.96(3) . . ? O401 H405b 1.97(2) . . ? O401 H402a 2.09(4) . . ? O401 H402b 1.94(3) . . ? O401 H404b 2.68(2) . . ? O401 H01a 1.85(3) . . ? C402 C404 2.369(3) . . ? C402 H403a 2.08(3) . . ? C402 H403b 1.99(3) . . ? C403 H405a 2.69(3) . . ? C403 H402a 2.12(4) . . ? C403 H402b 2.13(2) . . ? C403 H404a 2.11(3) . . ? C403 H404b 2.07(2) . . ? C404 H405a 2.10(3) . . ? C404 H405b 2.10(2) . . ? C404 H403a 2.15(4) . . ? C404 H403b 2.09(2) . . ? H11 H02a 2.35(4) . '2 576' ? H13 H144b 2.21(3) . . ? H13 H144c 2.34(3) . . ? H13 H143'c 2.36(2) . . ? H13 H344c 2.27(3) . '1 455' ? H142a H142b 1.56430(15) . . ? H142a H142c 1.55459(10) . . ? H142a H144a 2.3804(3) . . ? H142a H142'a 2.16207(15) . . ? H142a H142'b 2.01230(16) . . ? H142a H144'a 1.44347(18) . . ? H142a H144'c 1.53209(12) . . ? H142b H142c 1.59293(11) . . ? H142b H142'b 2.38302(17) . . ? H142b H144'a 2.1442(2) . . ? H142b H144'b 2.1573(3) . . ? H142b H442c 2.36(3) . '1 455' ? H142c H142'a 2.1582(2) . . ? H142c H142'c 2.27581(15) . . ? H142c H144'c 1.98337(15) . . ? H142c H15 2.36(3) . . ? H143a H143b 1.47843(10) . . ? H143a H143c 1.69968(19) . . ? H143a H142'b 2.2353(2) . . ? H143a H142'c 1.82968(12) . . ? H143a H143'a 1.6706(2) . . ? H143a H143'b 2.3507(3) . . ? H143a H344a 2.36(3) . '2 675' ? H143b H143c 1.5273(2) . . ? H143b H142'a 1.48883(9) . . ? H143b H142'b 1.76585(14) . . ? H143b H143'b 2.1983(3) . . ? H143c H142'a 2.3243(3) . . ? H143c H142'c 2.0933(3) . . ? H143c H143'a 1.43855(9) . . ? H143c H143'c 1.89954(16) . . ? H144a H144b 1.63034(18) . . ? H144a H144c 1.62803(14) . . ? H144a H143'a 2.07359(15) . . ? H144a H143'c 2.3217(2) . . ? H144a H144'b 1.65810(17) . . ? H144b H144c 1.51441(9) . . ? H144b H143'a 1.94957(12) . . ? H144b H143'c 1.01984(8) . . ? H144b H144'a 2.3258(3) . . ? H144b H144'b 1.91425(14) . . ? H144c H144'a 1.7784(2) . . ? H144c H144'c 2.0149(3) . . ? H142'a H142'b 1.59890(16) . . ? H142'a H142'c 1.56965(10) . . ? H142'b H142'c 1.45795(10) . . ? H142'b H15 2.19(3) . . ? H142'c H15 2.33(2) . . ? H143'a H143'b 1.58993(10) . . ? H143'a H143'c 1.9674(2) . '2 575' ? H143'a H143'c 1.52531(14) . . ? H143'b H143'c 1.63544(12) . . ? H143'b H143'c 2.26873(18) . '2 575' ? H143'b H105'a 2.3612(2) . . ? H143'c H143'c 2.2154(2) . '2 575' ? H144'a H144'b 1.48610(13) . . ? H144'a H144'c 1.59464(16) . . ? H144'b H144'c 1.4728(2) . . ? H15 H204a 2.31(3) . '2 566' ? H23 H244c 2.18(3) . . ? H242a H242b 1.70(6) . . ? H242a H242c 1.53(4) . . ? H242b H242c 1.56(6) . . ? H243a H243b 1.62(4) . . ? H243a H243c 1.58(4) . . ? H243a H244a 2.32(4) . . ? H243b H243c 1.63(5) . . ? H243b H25 2.15(4) . . ? H243c H105a 2.23(3) . . ? H243c H105'b 2.21(3) . . ? H244a H244b 1.60(4) . . ? H244a H244c 1.64(4) . . ? H244b H244c 1.57(5) . . ? H33 H344c 2.34(3) . . ? H342a H342b 1.59(4) . . ? H342a H342c 1.60(4) . . ? H342b H342c 1.62(4) . . ? H342c H35 2.31(3) . . ? H343a H343b 1.59(4) . . ? H343a H343c 1.56(4) . . ? H343b H343c 1.62(5) . . ? H343b H35 2.29(3) . . ? H344a H344b 1.53(3) . . ? H344a H344c 1.62(3) . . ? H344b H344c 1.61(4) . . ? H43 H444b 2.36(3) . . ? H43 H444c 2.34(4) . . ? H43 H203a 2.38(4) . '2 566' ? H442a H442b 1.57(4) . . ? H442a H442c 1.56(5) . . ? H442b H442c 1.63(4) . . ? H442c H45 2.39(4) . . ? H443a H443b 1.56(5) . . ? H443a H443c 1.52(4) . . ? H443b H443c 1.55(4) . . ? H443b H45 2.34(4) . . ? H444a H444b 1.60(4) . . ? H444a H444c 1.66(4) . . ? H444b H444c 1.76(3) . . ? H102a H102b 1.55122(10) . . ? H102a H103a 2.08501(15) . . ? H102a H102'a 2.01802(16) . . ? H102a H102'b 2.21223(15) . . ? H102a H103'a 1.48317(11) . . ? H102a H103'b 2.04385(16) . . ? H102b H103b 2.08531(15) . . ? H102b H102'a 1.36293(11) . . ? H103a H103b 1.55128(9) . . ? H103a H104a 2.2799(2) . . ? H103a H103'a 1.73434(13) . . ? H103a H104'a 2.01163(16) . . ? H103a H104'b 1.6583(3) . . ? H103b H104b 2.3253(2) . . ? H103b H102'b 1.72389(16) . . ? H103b H103'b 1.71157(10) . . ? H103b H104'b 1.73989(11) . . ? H104a H104b 1.55123(11) . . ? H104a H105a 2.3252(2) . . ? H104a H103'a 1.7042(2) . . ? H104a H103'b 2.1166(2) . . ? H104a H104'b 1.44885(12) . . ? H104a H105'a 2.1224(2) . . ? H104a H105'b 1.82393(15) . . ? H104b H105b 2.3315(2) . . ? H104b H104'a 1.89437(14) . . ? H104b H105'b 2.34462(15) . . ? H105a H105b 1.55125(12) . . ? H105a H105'a 1.7616(2) . . ? H105b H102'a 2.2707(3) . . ? H105b H105'b 2.11405(16) . . ? H102'a H102'b 1.55133(10) . . ? H102'a H105'a 1.90791(12) . . ? H102'b H102'b 2.06881(14) . '2 675' ? H103'a H103'b 1.55136(11) . . ? H103'a H104'a 1.59803(15) . . ? H103'a H104'b 2.32198(18) . . ? H103'a H105'a 2.10843(18) . . ? H103'b H104'a 1.81756(15) . . ? H103'b H104'b 1.6218(2) . . ? H104'a H104'b 1.55132(12) . . ? H105'a H105'b 1.5512(2) . . ? H202a H202b 1.76(5) . . ? H202a H203a 2.37(4) . . ? H202b H203b 2.19(4) . . ? H203a H203b 1.70(6) . . ? H203b H204b 2.36(4) . . ? H204a H204b 1.62(4) . . ? H204a H205b 2.34(3) . . ? H204a H302a 2.38(4) . '2 666' ? H204b H205a 2.33(4) . . ? H205a H205b 1.63(4) . . ? H405a H405b 1.61(3) . . ? H405a H404a 2.40(3) . . ? H405b H404b 2.34(3) . . ? H302a H302b 1.61(4) . . ? H302a H303a 2.24(4) . . ? H302b H303b 2.23(4) . . ? H303a H303b 1.63(4) . . ? H303a H304a 2.27(3) . . ? H303b H304b 2.23(3) . . ? H304a H304b 1.57(4) . . ? H304a H305b 2.26(4) . . ? H304b H305a 2.28(5) . . ? H305a H305b 1.67(4) . . ? H402a H402b 1.69(4) . . ? H402a H403a 2.24(5) . . ? H402b H403b 2.18(4) . . ? H403a H403b 1.60(5) . . ? H403a H404b 2.36(4) . . ? H404a H404b 1.58(4) . . ? H01a H01b 1.33(3) . . ? H02a H02b 1.28(3) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 1136 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 16 _reflns_limit_k_min -18 _reflns_limit_k_max 18 _reflns_limit_l_min -25 _reflns_limit_l_max 25 _reflns_number_observed ? _reflns_d_resolution_high .732 _reflns_d_resolution_low 12.744 _diffrn_reflns_av_sigmaI/netI .027 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 153 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970' _refine_ls_matrix_type atomblock _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .051 _refine_ls_wR_factor_all .055 _refine_ls_goodness_of_fit_all 1.157 _refine_ls_shift/su_mean .008 #===END data_global _audit_creation_method Xtal3.6 _audit_creation_date 99-11-10 _audit_update_record ? #============================================================================== # (Publishing Staff Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 1. SUBMISSION DETAILS #---------------------- _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Department of Chemistry University of Western Australia Nedlands Western Australia 6907 Australia ; _publ_contact_author_email bws@crystal.uwa.edu.au _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 _publ_contact_letter ; ? #<< contact letter ; _publ_requested_journal 'Inorg.Chem.' _publ_requested_category ? _publ_section_title ; ? #<< paper title text ; _publ_section_title_footnote ; ? #<< paper footnote text ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Skelton, Brian W.' . ; Department of Chemistry, University of Western Australia, Nedlands, WA 6907 Australia. ; _publ_section_synopsis ; ? #<< synopsis if FI,CI,CM,CO papers ; _publ_section_abstract ; ? #<< abstract text ; _publ_section_comment ; ? #<< scientific commentary text ; _publ_section_exptl_prep ; ? #<< material & crystal preparation text ; _publ_section_exptl_refinement ; ? #<< crystallographic methods used ; _publ_section_acknowledgements ; ? #<< acknowledgements text ; _publ_section_references ; Sheldrick, G M. (1996). SADABS. Pogram for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_ahb53 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C56 H81 Na1 O9 S4' _chemical_formula_moiety ? _chemical_formula_weight 1049.51 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P_1_21/c_1 _symmetry_space_group_name_Hall -p_2ybc loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,1/2-z -x,-y,-z +x,1/2-y,1/2+z _cell_length_a 13.259(2) _cell_length_b 22.178(4) _cell_length_c 20.527(4) _cell_angle_alpha 90.00000 _cell_angle_beta 105.500(3) _cell_angle_gamma 90.00000 _cell_volume 5816.6(18) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.198 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2.8 _cell_measurement_theta_max 24.3 _cell_measurement_temperature 153 _exptl_absorpt_coefficient_mu .111 _exptl_crystal_description plate _exptl_crystal_size_max .45 _exptl_crystal_size_mid .40 _exptl_crystal_size_min .20 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 63310 _reflns_number_total 13373 _reflns_Friedel_coverage 0 _reflns_number_gt 9851 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.19 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .066 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .073 _refine_ls_wR_factor_ref .085 _refine_ls_goodness_of_fit_ref 1.66 _refine_ls_number_reflns 9851 _refine_ls_number_parameters 792 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment mixed _refine_ls_shift/su_max .069 _refine_diff_density_min -.457 _refine_diff_density_max 1.018 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 224 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 324 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Na ? 0 4 .03 .025 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 36 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 16 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Na .21770(12) .51214(7) .97554(7) .0529(8) Uani ? ? 1.00000 ? ? O11 -.0347(2) .57116(11) .82342(12) .0475(12) Uani ? ? 1.00000 ? ? C11 -.0862(3) .58951(16) .76011(17) .0439(17) Uani ? ? 1.00000 ? ? C12 -.1876(3) .56985(16) .72762(17) .0448(17) Uani ? ? 1.00000 ? ? C13 -.2354(3) .5897(2) .66180(18) .055(2) Uani ? ? 1.00000 ? ? C14 -.1859(3) .6289(2) .62714(19) .060(2) Uani ? ? 1.00000 ? ? C141 -.2400(4) .6500(3) .5544(2) .074(3) Uani ? ? 1.00000 ? ? C142 -.3298(6) .6967(4) .5579(4) .051(4) Uani ? ? .50000 ? ? C143 -.2771(7) .6043(4) .5085(4) .055(4) Uani ? ? .50000 ? ? C144 -.1602(7) .6942(4) .5239(4) .057(4) Uani ? ? .50000 ? ? C142' -.3595(10) .6082(7) .5281(6) .121(9) Uani ? ? .50000 ? ? C143' -.1873(10) .6108(5) .5096(4) .087(7) Uani ? ? .50000 ? ? C144' -.2620(10) .7059(5) .5484(5) .093(7) Uani ? ? .50000 ? ? C15 -.0866(3) .64928(18) .6611(2) .055(2) Uani ? ? 1.00000 ? ? C16 -.0370(3) .63044(16) .72668(18) .0461(18) Uani ? ? 1.00000 ? ? S1 -.26155(7) .52562(5) .77056(5) .0485(5) Uani ? ? 1.00000 ? ? O21 .1790(2) .57047(11) .87513(12) .0464(13) Uani ? ? 1.00000 ? ? C21 .2162(3) .56939(14) .81952(16) .0364(15) Uani ? ? 1.00000 ? ? C22 .1798(3) .60922(14) .76494(18) .0397(16) Uani ? ? 1.00000 ? ? C23 .2229(3) .60770(15) .71030(18) .0440(17) Uani ? ? 1.00000 ? ? C24 .3015(3) .56761(16) .70679(17) .0427(17) Uani ? ? 1.00000 ? ? C241 .3491(3) .5683(2) .6458(2) .059(2) Uani ? ? 1.00000 ? ? C242 .4135(6) .6241(4) .6489(4) .146(6) Uani ? ? 1.00000 ? ? C243 .4225(5) .5137(3) .6464(3) .105(4) Uani ? ? 1.00000 ? ? C244 .2624(4) .5633(3) .5801(2) .088(3) Uani ? ? 1.00000 ? ? C25 .3359(2) .52823(15) .76064(17) .0379(15) Uani ? ? 1.00000 ? ? C26 .2938(2) .52800(13) .81598(16) .0329(14) Uani ? ? 1.00000 ? ? S2 .08418(9) .66478(4) .76875(5) .0526(5) Uani ? ? 1.00000 ? ? O31 .12742(17) .44074(11) .89704(12) .0407(11) Uani ? ? 1.00000 ? ? C31 .1644(2) .40034(14) .86044(16) .0326(14) Uani ? ? 1.00000 ? ? C32 .1091(2) .34755(14) .83381(17) .0348(15) Uani ? ? 1.00000 ? ? C33 .1493(3) .30799(14) .79488(17) .0371(15) Uani ? ? 1.00000 ? ? C34 .2451(3) .31760(14) .78051(17) .0373(15) Uani ? ? 1.00000 ? ? C341 .2877(3) .27629(16) .7348(2) .0485(19) Uani ? ? 1.00000 ? ? C342 .3932(4) .2493(2) .7752(3) .079(3) Uani ? ? 1.00000 ? ? C343 .3049(4) .3130(2) .6757(2) .071(3) Uani ? ? 1.00000 ? ? C344 .2145(5) .2244(2) .7086(3) .087(3) Uani ? ? 1.00000 ? ? C35 .3009(2) .36931(14) .80918(17) .0360(15) Uani ? ? 1.00000 ? ? C36 .2625(2) .40972(13) .84760(16) .0331(14) Uani ? ? 1.00000 ? ? S3 .34048(6) .47414(4) .88220(4) .0364(4) Uani ? ? 1.00000 ? ? O41 -.06787(17) .46076(10) .85160(11) .0389(11) Uani ? ? 1.00000 ? ? C41 -.1306(2) .42651(15) .80472(15) .0347(15) Uani ? ? 1.00000 ? ? C42 -.2226(3) .45022(16) .75972(16) .0384(16) Uani ? ? 1.00000 ? ? C43 -.2867(3) .41461(17) .70969(18) .0427(17) Uani ? ? 1.00000 ? ? C44 -.2654(2) .35397(16) .70112(18) .0408(17) Uani ? ? 1.00000 ? ? C441 -.3364(3) .31594(18) .6441(2) .051(2) Uani ? ? 1.00000 ? ? C442 -.3050(6) .2488(4) .6379(4) .056(4) Uani ? ? .50000 ? ? C443 -.3394(6) .3433(4) .5721(4) .055(4) Uani ? ? .50000 ? ? C444 -.4505(5) .3162(4) .6479(4) .055(4) Uani ? ? .50000 ? ? C442' -.2682(7) .2927(5) .6043(5) .072(5) Uani ? ? .50000 ? ? C443' -.4277(7) .3519(5) .6052(5) .078(6) Uani ? ? .50000 ? ? C444' -.3724(7) .2628(4) .6827(6) .075(6) Uani ? ? .50000 ? ? C45 -.1768(2) .33013(15) .74683(18) .0404(16) Uani ? ? 1.00000 ? ? C46 -.1105(2) .36480(15) .79713(17) .0365(15) Uani ? ? 1.00000 ? ? S4 -.00688(7) .32777(4) .85730(5) .0424(4) Uani ? ? 1.00000 ? ? O101 .3355(3) .58006(15) 1.03748(15) .090(2) Uani ? ? 1.00000 ? ? C102 .3422(9) .5877(4) 1.1074(3) .178(7) Uani ? ? 1.00000 ? ? C103 .3789(5) .6430(4) 1.1287(3) .122(5) Uani ? ? 1.00000 ? ? C104 .4231(5) .6698(3) 1.0748(3) .093(4) Uani ? ? 1.00000 ? ? C105 .3908(5) .6244(3) 1.0174(3) .099(4) Uani ? ? 1.00000 ? ? O201 .3032(3) .43838(16) 1.04840(18) .102(2) Uani ? ? 1.00000 ? ? C202 .2831(8) .3744(4) 1.0470(7) .105(7) Uani ? ? .50000 ? ? C203 .3738(12) .3445(7) 1.0545(10) .161(13) Uani ? ? .50000 ? ? C204 .4463(6) .3801(4) 1.1234(4) .056(4) Uani ? ? .50000 ? ? C205 .4135(6) .4416(4) 1.0925(4) .054(4) Uani ? ? .50000 ? ? C202' .2212(9) .3941(5) 1.0580(5) .090(6) Uani ? ? .50000 ? ? C203' .2798(15) .3416(5) 1.0438(7) .138(11) Uani ? ? .50000 ? ? C204' .3872(8) .3436(5) 1.0796(4) .081(6) Uani ? ? .50000 ? ? C205' .3943(10) .4224(6) 1.0839(7) .106(4) Uiso ? ? .50000 ? ? O301 -.1144(4) .1882(2) .5139(3) .136(4) Uani ? ? 1.00000 ? ? C302 -.1455(6) .2453(4) .4726(4) .123(5) Uani ? ? 1.00000 ? ? C303 -.0576(9) .2819(5) .4803(5) .083(6) Uani ? ? .50000 ? ? C304 .0351(9) .2440(6) .5267(6) .105(8) Uani ? ? .50000 ? ? C305 -.0121(5) .2068(3) .5586(3) .101(4) Uani ? ? 1.00000 ? ? C303' -.1035(8) .2975(5) .5227(7) .089(7) Uani ? ? .50000 ? ? C304' -.0267(9) .2719(5) .5742(7) .094(7) Uani ? ? .50000 ? ? O401 -.0559(9) .4020(3) .5871(4) .131(6) Uani ? ? .50000 ? ? C402 -.0607(19) .4622(6) .5725(7) .239(15) Uani ? ? .50000 ? ? C403 .0038(9) .4943(4) .6291(6) .100(8) Uani ? ? .50000 ? ? C404 .0286(7) .4571(4) .6781(3) .142(6) Uani ? ? 1.00000 ? ? C405 .0024(11) .3942(4) .6480(6) .128(9) Uani ? ? .50000 ? ? O401' .0834(5) .4270(4) .5952(3) .089(5) Uani ? ? .50000 ? ? C402' -.0282(11) .4361(9) .5631(4) .190(15) Uani ? ? .50000 ? ? C403' -.0734(6) .4548(5) .6151(6) .094(7) Uani ? ? .50000 ? ? C405' .1021(6) .4361(4) .6619(4) .058(4) Uani ? ? .50000 ? ? O01 .0756(6) .5169(4) 1.0170(3) .098(5) Uani ? ? .50000 ? ? O01' .1009(5) .5623(3) 1.0221(3) .070(4) Uani ? ? .50000 ? ? H11 -.052(3) .5473(17) .837(2) .063(12) Uiso ? ? 1.00000 ? ? H13 -.30471 .57590 .63993 .07300 Uiso ? ? 1.00000 ? ? H142a -.36343 .71244 .51403 .06800 Uiso ? ? .50000 ? ? H142b -.30060 .73046 .58654 .06800 Uiso ? ? .50000 ? ? H142c -.38115 .67821 .57595 .06800 Uiso ? ? .50000 ? ? H143a -.30152 .61967 .46440 .07900 Uiso ? ? .50000 ? ? H143b -.33118 .58298 .52089 .07900 Uiso ? ? .50000 ? ? H143c -.22060 .57628 .50962 .07900 Uiso ? ? .50000 ? ? H144a -.19630 .70859 .48054 .08200 Uiso ? ? .50000 ? ? H144b -.10237 .66900 .51829 .08200 Uiso ? ? .50000 ? ? H144c -.13359 .72516 .55355 .08200 Uiso ? ? .50000 ? ? H142'a -.39759 .62128 .48529 .18400 Uiso ? ? .50000 ? ? H142'b -.40538 .62732 .55908 .18400 Uiso ? ? .50000 ? ? H142'c -.35326 .57085 .53746 .18400 Uiso ? ? .50000 ? ? H143'a -.20787 .62437 .46360 .09800 Uiso ? ? .50000 ? ? H143'b -.19905 .57046 .51294 .09800 Uiso ? ? .50000 ? ? H143'c -.11019 .61802 .52481 .09800 Uiso ? ? .50000 ? ? H144'a -.30078 .71540 .50296 .10700 Uiso ? ? .50000 ? ? H144'b -.20285 .73046 .56146 .10700 Uiso ? ? .50000 ? ? H144'c -.30841 .71580 .57706 .10700 Uiso ? ? .50000 ? ? H15 -.05137 .67696 .63892 .07400 Uiso ? ? 1.00000 ? ? H21 .122(3) .5848(19) .864(2) .071(13) Uiso ? ? 1.00000 ? ? H23 .19168 .64190 .66572 .05700 Uiso ? ? 1.00000 ? ? H242a .44052 .62590 .61061 .22700 Uiso ? ? 1.00000 ? ? H242b .47033 .62347 .68896 .22700 Uiso ? ? 1.00000 ? ? H242c .37153 .65863 .64985 .22700 Uiso ? ? 1.00000 ? ? H243a .44965 .51575 .60852 .15800 Uiso ? ? 1.00000 ? ? H243b .38482 .47776 .64631 .15800 Uiso ? ? 1.00000 ? ? H243c .47924 .51555 .68692 .15800 Uiso ? ? 1.00000 ? ? H244a .28923 .56463 .54222 .13100 Uiso ? ? 1.00000 ? ? H244b .21153 .59409 .57738 .13100 Uiso ? ? 1.00000 ? ? H244c .22654 .52467 .57960 .13100 Uiso ? ? 1.00000 ? ? H25 .40290 .49382 .75969 .05000 Uiso ? ? 1.00000 ? ? H31 .066(3) .4456(18) .886(2) .070(13) Uiso ? ? 1.00000 ? ? H33 .10979 .27277 .77723 .05000 Uiso ? ? 1.00000 ? ? H342a .41883 .22324 .74600 .11900 Uiso ? ? 1.00000 ? ? H342b .38170 .22541 .81151 .11900 Uiso ? ? 1.00000 ? ? H342c .44104 .27986 .79199 .11900 Uiso ? ? 1.00000 ? ? H343a .33049 .28694 .64640 .10800 Uiso ? ? 1.00000 ? ? H343b .35645 .34335 .69255 .10800 Uiso ? ? 1.00000 ? ? H343c .24195 .33092 .65153 .10800 Uiso ? ? 1.00000 ? ? H344a .24719 .19862 .68335 .13200 Uiso ? ? 1.00000 ? ? H344b .15114 .23927 .68164 .13200 Uiso ? ? 1.00000 ? ? H344c .20334 .20262 .74621 .13200 Uiso ? ? 1.00000 ? ? H35 .36800 .37672 .80180 .04800 Uiso ? ? 1.00000 ? ? H43 -.34764 .43232 .68002 .05700 Uiso ? ? 1.00000 ? ? H442a -.35311 .22984 .60054 .07400 Uiso ? ? .50000 ? ? H442b -.30624 .22718 .67829 .07400 Uiso ? ? .50000 ? ? H442c -.23646 .24619 .63199 .07400 Uiso ? ? .50000 ? ? H443a -.38032 .31821 .53752 .06900 Uiso ? ? .50000 ? ? H443b -.26905 .34449 .56713 .06900 Uiso ? ? .50000 ? ? H443c -.36673 .38271 .56785 .06900 Uiso ? ? .50000 ? ? H444a -.49256 .29149 .61275 .07200 Uiso ? ? .50000 ? ? H444b -.47816 .35590 .64334 .07200 Uiso ? ? .50000 ? ? H444c -.45441 .30006 .69049 .07200 Uiso ? ? .50000 ? ? H442'a -.31018 .27052 .56597 .08600 Uiso ? ? .50000 ? ? H442'b -.21751 .26657 .63060 .08600 Uiso ? ? .50000 ? ? H442'c -.23529 .32500 .58749 .08600 Uiso ? ? .50000 ? ? H443'a -.47108 .32929 .57073 .09600 Uiso ? ? .50000 ? ? H443'b -.40620 .38803 .58924 .09600 Uiso ? ? .50000 ? ? H443'c -.46968 .36340 .63697 .09600 Uiso ? ? .50000 ? ? H444'a -.41646 .23501 .65181 .08700 Uiso ? ? .50000 ? ? H444'b -.41214 .27738 .71264 .08700 Uiso ? ? .50000 ? ? H444'c -.31388 .24076 .70948 .08700 Uiso ? ? .50000 ? ? H45 -.16086 .28842 .74355 .05400 Uiso ? ? 1.00000 ? ? H102a .37564 .55851 1.13311 .21600 Uiso ? ? 1.00000 ? ? H102b .26563 .58788 1.11014 .21600 Uiso ? ? 1.00000 ? ? H103a .43126 .63848 1.16858 .14300 Uiso ? ? 1.00000 ? ? H103b .32486 .66934 1.13559 .14300 Uiso ? ? 1.00000 ? ? H104a .49682 .67323 1.08954 .11300 Uiso ? ? 1.00000 ? ? H104b .39399 .70897 1.06067 .11300 Uiso ? ? 1.00000 ? ? H105a .45083 .60930 1.00669 .12200 Uiso ? ? 1.00000 ? ? H105b .34806 .64508 .97777 .12200 Uiso ? ? 1.00000 ? ? H202a .24122 .36875 1.08206 .15000 Uiso ? ? .50000 ? ? H202b .23010 .36626 1.00493 .15000 Uiso ? ? .50000 ? ? H203a .37458 .29977 1.07540 .15000 Uiso ? ? .50000 ? ? H203b .41055 .34101 1.02482 .15000 Uiso ? ? .50000 ? ? H204a .42543 .37276 1.16282 .10400 Uiso ? ? .50000 ? ? H204b .51817 .37483 1.13010 .10400 Uiso ? ? .50000 ? ? H205a .41111 .46486 1.12565 .09200 Uiso ? ? .50000 ? ? H205b .45244 .44807 1.06408 .09200 Uiso ? ? .50000 ? ? H202'a .21006 .39339 1.10459 .06200 Uiso ? ? .50000 ? ? H202'b .14823 .40252 1.02962 .06200 Uiso ? ? .50000 ? ? H203'a .23510 .30451 1.05262 .13000 Uiso ? ? .50000 ? ? H203'b .25824 .33963 .99287 .13000 Uiso ? ? .50000 ? ? H204'a .39488 .32800 1.12424 .11900 Uiso ? ? .50000 ? ? H204'b .42603 .32242 1.05683 .11900 Uiso ? ? .50000 ? ? H205'a .40297 .43615 1.12590 .08200 Uiso ? ? .50000 ? ? H205'b .44119 .43640 1.06076 .08200 Uiso ? ? .50000 ? ? H302a -.17417 .23639 .42735 .15000 Uiso ? ? 1.00000 ? ? H302b -.19740 .26658 .48996 .15000 Uiso ? ? 1.00000 ? ? H303a -.04782 .29235 .43801 .10100 Uiso ? ? .50000 ? ? H303b -.06724 .31990 .50306 .10100 Uiso ? ? .50000 ? ? H304a .07278 .22383 .49851 .10200 Uiso ? ? .50000 ? ? H304b .08612 .27060 .55638 .10200 Uiso ? ? .50000 ? ? H305a .03164 .17138 .57440 .10500 Uiso ? ? 1.00000 ? ? H305b -.02180 .22560 .59944 .10500 Uiso ? ? 1.00000 ? ? H303'a -.07074 .32931 .49999 .11200 Uiso ? ? .50000 ? ? H303'b -.15671 .31861 .53723 .11200 Uiso ? ? .50000 ? ? H304'a .03816 .29403 .58438 .12300 Uiso ? ? .50000 ? ? H304'b -.05013 .27549 .61701 .12300 Uiso ? ? .50000 ? ? H402a -.02469 .46713 .53551 .24400 Uiso ? ? .50000 ? ? H402b -.12475 .47650 .55984 .24400 Uiso ? ? .50000 ? ? H403a -.04610 .52228 .63286 .12700 Uiso ? ? .50000 ? ? H403b .06913 .51770 .62947 .12700 Uiso ? ? .50000 ? ? H404a -.01483 .46917 .70824 .16400 Uiso ? ? .50000 ? ? H404b .09947 .46298 .70337 .16400 Uiso ? ? .50000 ? ? H405a -.03460 .37182 .67448 .15900 Uiso ? ? .50000 ? ? H405b .06556 .37344 .64910 .15900 Uiso ? ? .50000 ? ? H402'a .03896 .44054 .56756 .21300 Uiso ? ? .50000 ? ? H402'b -.07141 .44096 .51701 .21300 Uiso ? ? .50000 ? ? H403'a -.12685 .42777 .61969 .10800 Uiso ? ? .50000 ? ? H403'b -.10871 .49388 .60083 .10800 Uiso ? ? .50000 ? ? H404'a .04321 .50105 .69078 .16400 Uiso ? ? .50000 ? ? H404'b .04320 .50105 .69078 .16400 Uiso ? ? .50000 ? ? H405'a .11522 .39963 .68711 .07100 Uiso ? ? .50000 ? ? H405'b .15934 .46299 .67826 .07100 Uiso ? ? .50000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Na .0540(9) .0680(10) .0341(7) .0063(7) .0072(7) .0012(7) O11 .0501(15) .0453(14) .0382(13) .0086(11) -.0033(12) .0025(11) C11 .049(2) .0417(18) .0348(18) .0212(16) -.0002(16) -.0043(14) C12 .042(2) .050(2) .0368(18) .0211(16) .0009(16) -.0064(15) C13 .053(2) .068(3) .036(2) .028(2) -.0012(18) -.0103(18) C14 .069(3) .073(3) .034(2) .031(2) .009(2) -.0022(18) C141 .070(3) .113(4) .033(2) .026(3) .004(2) .003(2) C142 .049(5) .062(5) .034(4) .004(4) -.002(4) .005(3) C143 .061(5) .057(5) .040(4) -.008(4) .001(4) -.001(3) C144 .065(5) .074(5) .026(3) -.017(4) .004(4) .012(3) C142' .095(9) .181(14) .060(7) -.026(9) -.023(6) .049(8) C143' .135(10) .084(7) .037(5) .010(7) .012(6) .016(5) C144' .141(10) .073(6) .054(6) .043(7) .007(6) .032(5) C15 .063(3) .057(2) .042(2) .028(2) .010(2) .0014(17) C16 .048(2) .043(2) .043(2) .0184(16) .0046(17) -.0017(15) S1 .0364(5) .0614(6) .0447(5) .0195(4) .0056(4) -.0090(4) O21 .0491(15) .0521(14) .0375(13) .0164(12) .0106(12) .0043(11) C21 .0388(18) .0335(16) .0340(17) -.0035(13) .0044(15) -.0025(13) C22 .0384(18) .0299(16) .044(2) -.0015(13) -.0002(16) .0018(14) C23 .047(2) .0404(18) .0385(18) -.0139(15) .0010(17) .0062(15) C24 .0356(18) .052(2) .0374(18) -.0170(15) .0044(16) -.0014(15) C241 .049(2) .086(3) .044(2) -.017(2) .014(2) .003(2) C242 .182(7) .170(7) .124(5) -.123(6) .105(5) -.048(5) C243 .090(4) .168(6) .069(3) .035(4) .043(3) .011(4) C244 .083(4) .137(5) .044(3) .007(3) .018(3) -.000(3) C25 .0304(16) .0402(17) .0401(18) -.0118(14) .0041(15) -.0059(14) C26 .0297(16) .0302(15) .0347(16) -.0053(12) .0015(14) -.0016(12) S2 .0636(6) .0318(4) .0556(6) .0105(4) .0044(5) .0018(4) O31 .0276(12) .0495(14) .0433(13) .0049(10) .0068(11) .0001(11) C31 .0267(15) .0343(15) .0331(16) .0052(12) .0020(14) .0083(13) C32 .0257(15) .0362(16) .0406(18) -.0002(12) .0056(14) .0140(13) C33 .0387(18) .0305(15) .0386(18) -.0049(13) .0040(15) .0072(13) C34 .0400(18) .0325(16) .0387(18) -.0016(13) .0095(15) .0053(13) C341 .060(2) .0396(19) .051(2) -.0121(17) .025(2) -.0047(16) C342 .096(4) .071(3) .081(3) .032(3) .044(3) -.005(3) C343 .111(4) .061(3) .052(2) -.022(3) .037(3) -.005(2) C344 .118(4) .066(3) .095(4) -.045(3) .059(3) -.042(3) C35 .0309(16) .0338(16) .0422(18) .0018(13) .0078(15) .0070(13) C36 .0278(16) .0281(14) .0394(17) -.0008(12) .0019(14) .0052(13) S3 .0281(4) .0357(4) .0407(4) -.0009(3) .0009(4) .0019(3) O41 .0348(12) .0503(13) .0295(11) .0078(10) .0045(10) -.0019(10) C41 .0257(15) .052(2) .0272(16) .0030(13) .0093(14) .0015(14) C42 .0328(17) .051(2) .0333(17) .0102(14) .0124(15) -.0002(14) C43 .0267(16) .060(2) .041(2) .0062(15) .0082(15) .0009(16) C44 .0261(16) .054(2) .042(2) -.0012(14) .0078(15) .0007(16) C441 .0307(18) .058(2) .059(2) -.0013(16) .0047(18) -.0085(19) C442 .042(4) .053(4) .061(5) -.005(3) -.009(4) -.018(4) C443 .051(5) .074(5) .034(4) -.017(4) .004(4) -.012(4) C444 .025(3) .081(6) .053(5) -.013(4) .002(3) -.014(4) C442' .063(6) .083(6) .061(6) .001(5) -.001(5) -.035(5) C443' .051(5) .083(7) .080(7) -.002(5) -.015(5) -.033(5) C444' .057(5) .063(6) .099(8) -.021(4) .012(5) -.029(5) C45 .0272(16) .0438(18) .050(2) -.0016(14) .0096(16) .0061(15) C46 .0246(15) .0449(18) .0402(18) .0020(13) .0089(14) .0107(14) S4 .0286(4) .0478(5) .0482(5) -.0019(3) .0058(4) .0206(4) O101 .152(4) .071(2) .0436(17) -.026(2) .021(2) -.0073(15) C102 .364(13) .130(6) .049(3) -.126(8) .069(5) -.032(4) C103 .119(5) .184(7) .074(4) -.056(5) .044(4) -.047(4) C104 .088(4) .094(4) .088(4) -.027(3) .007(3) -.007(3) C105 .098(4) .142(5) .062(3) -.051(4) .031(3) -.013(3) O201 .116(3) .074(2) .081(2) -.043(2) -.036(2) .0302(19) C202 .060(6) .056(6) .165(12) -.022(5) -.030(7) .053(7) C203 .109(11) .105(11) .26(2) -.063(9) .040(12) -.086(12) C204 .054(5) .051(4) .050(5) .002(4) -.012(4) .005(4) C205 .044(4) .059(5) .056(5) .000(4) .010(4) -.006(4) C202' .111(9) .080(7) .056(6) -.030(6) -.021(6) .024(5) C203' .29(2) .052(6) .101(9) .008(9) .112(12) .004(6) C204' .074(6) .128(9) .045(5) .039(6) .019(5) .038(5) O301 .139(4) .145(4) .131(4) -.058(3) .048(3) -.039(3) C302 .115(5) .132(6) .124(6) .026(5) .036(5) .019(5) C303 .092(8) .065(6) .080(7) -.014(5) -.000(6) -.010(5) C304 .092(8) .140(11) .083(8) -.050(8) .026(7) .006(7) C305 .098(4) .101(4) .093(4) -.029(4) .006(4) .004(3) C303' .057(6) .073(7) .136(10) .002(5) .026(6) -.020(7) C304' .077(7) .072(7) .141(11) -.021(6) .042(7) .003(7) O401 .225(11) .076(5) .074(5) -.021(6) .011(6) -.012(4) C402 .34(3) .089(10) .149(15) -.033(14) -.172(18) .013(10) C403 .109(9) .061(6) .120(10) .006(6) .017(8) -.027(6) C404 .189(8) .158(7) .071(4) -.036(6) .020(5) -.005(4) C405 .137(12) .083(8) .121(11) -.020(8) -.042(9) .053(8) O401' .060(4) .135(7) .074(5) .026(4) .020(4) -.027(4) C402' .225(19) .29(2) .044(6) .189(18) .021(9) .029(10) C403' .044(5) .098(8) .154(11) -.006(5) .048(6) -.037(8) C405' .054(5) .061(5) .055(5) -.003(4) .010(4) -.006(4) O01 .093(5) .156(7) .056(4) -.041(5) .040(4) -.054(4) O01' .059(4) .114(5) .038(3) .012(3) .013(3) -.007(3) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Na O21 . . 2.371(3) ? Na O31 . . 2.346(3) ? Na S3 . . 2.949(2) ? Na O101 . . 2.294(4) ? Na O201 . . 2.300(4) ? Na O01 . . 2.267(8) ? Na O01' . . 2.311(7) ? O11 C11 . . 1.359(4) ? O11 H11 . . .67(4) ? C11 C12 . . 1.402(5) ? C11 C16 . . 1.400(6) ? C12 C13 . . 1.401(5) ? C12 S1 . . 1.778(4) ? C13 C14 . . 1.393(6) ? C13 H13 . . .959(4) ? C14 C141 . . 1.546(5) ? C14 C15 . . 1.391(6) ? C141 C142 . . 1.595(10) ? C141 C143 . . 1.381(9) ? C141 C144 . . 1.682(11) ? C141 C142' . . 1.790(15) ? C141 C143' . . 1.561(13) ? C141 C144' . . 1.273(12) ? C142 C144' . . .991(16) ? C142 H142a . . .957(7) ? C142 H142b . . .967(8) ? C142 H142c . . .950(9) ? C142 H144'a . . 1.350(8) ? C142 H144'c . . .596(7) ? C143 C142' . . 1.265(17) ? C143 C143' . . 1.194(16) ? C143 H143a . . .941(7) ? C143 H143b . . .949(9) ? C143 H143c . . .968(9) ? C143 H142'c . . 1.498(9) ? C143 H143'b . . 1.261(9) ? C144 C143' . . 1.894(14) ? C144 C144' . . 1.582(17) ? C144 H144a . . .946(7) ? C144 H144b . . .981(9) ? C144 H144c . . .922(8) ? C144 H144'b . . 1.338(9) ? C142' H143b . . .711(15) ? C142' H142'a . . .934(11) ? C142' H142'b . . 1.078(14) ? C142' H142'c . . .849(16) ? C143' H143c . . .883(12) ? C143' H143'a . . .959(9) ? C143' H143'b . . .913(11) ? C143' H143'c . . .999(13) ? C144' H142a . . 1.349(12) ? C144' H142b . . 1.177(12) ? C144' H144'a . . .960(9) ? C144' H144'b . . .934(12) ? C144' H144'c . . .983(13) ? C15 C16 . . 1.396(5) ? C15 H15 . . .957(4) ? C16 S2 . . 1.779(4) ? S1 C42 . . 1.781(4) ? O21 C21 . . 1.359(5) ? O21 H21 . . .79(4) ? C21 C22 . . 1.407(4) ? C21 C26 . . 1.396(5) ? C22 C23 . . 1.389(6) ? C22 S2 . . 1.785(4) ? C23 C24 . . 1.385(5) ? C23 H23 . . 1.175(3) ? C24 C241 . . 1.546(6) ? C24 C25 . . 1.387(5) ? C241 C242 . . 1.496(10) ? C241 C243 . . 1.550(9) ? C241 C244 . . 1.525(6) ? C242 H242a . . .948(9) ? C242 H242b . . .955(7) ? C242 H242c . . .950(8) ? C243 H243a . . .941(7) ? C243 H243b . . .941(7) ? C243 H243c . . .962(5) ? C244 H244a . . .939(6) ? C244 H244b . . .951(6) ? C244 H244c . . .978(6) ? C25 C26 . . 1.393(5) ? C25 H25 . . 1.175(3) ? C26 S3 . . 1.791(3) ? O31 C31 . . 1.343(4) ? O31 H31 . . .79(4) ? C31 C32 . . 1.412(4) ? C31 C36 . . 1.411(5) ? C32 C33 . . 1.385(5) ? C32 S4 . . 1.785(4) ? C33 C34 . . 1.396(5) ? C33 H33 . . .956(3) ? C34 C341 . . 1.524(5) ? C34 C35 . . 1.406(4) ? C341 C342 . . 1.544(6) ? C341 C343 . . 1.527(6) ? C341 C344 . . 1.508(6) ? C342 H342a . . .957(6) ? C342 H342b . . .960(6) ? C342 H342c . . .930(5) ? C343 H343a . . .959(5) ? C343 H343b . . .956(5) ? C343 H343c . . .938(5) ? C344 H344a . . .952(6) ? C344 H344b . . .934(5) ? C344 H344c . . .955(6) ? C35 C36 . . 1.378(5) ? C35 H35 . . .955(4) ? C36 S3 . . 1.795(3) ? O41 C41 . . 1.329(4) ? C41 C42 . . 1.420(4) ? C41 C46 . . 1.411(5) ? C42 C43 . . 1.391(5) ? C43 C44 . . 1.395(5) ? C43 H43 . . .956(3) ? C44 C441 . . 1.542(5) ? C44 C45 . . 1.398(4) ? C441 C442 . . 1.561(9) ? C441 C443 . . 1.588(9) ? C441 C444 . . 1.534(9) ? C441 C442' . . 1.466(12) ? C441 C443' . . 1.490(10) ? C441 C444' . . 1.564(11) ? C442 C442' . . 1.359(14) ? C442 C444' . . 1.476(15) ? C442 H442a . . .955(8) ? C442 H442b . . .961(9) ? C442 H442c . . .950(9) ? C442 H442'b . . 1.271(9) ? C443 C442' . . 1.500(12) ? C443 C443' . . 1.514(14) ? C443 H443a . . .949(7) ? C443 H443b . . .966(9) ? C443 H443c . . .942(9) ? C443 H442'c . . 1.392(8) ? C443 H443'b . . 1.435(9) ? C444 C443' . . 1.275(14) ? C444 C444' . . 1.610(12) ? C444 H444a . . .958(8) ? C444 H444b . . .948(9) ? C444 H444c . . .959(9) ? C444 H443'c . . 1.086(9) ? C442' H442c . . 1.200(10) ? C442' H443b . . 1.376(10) ? C442' H442'a . . .968(9) ? C442' H442'b . . .942(9) ? C442' H442'c . . .949(10) ? C443' H443c . . 1.429(11) ? C443' H444b . . 1.161(11) ? C443' H443'a . . .931(9) ? C443' H443'b . . .939(11) ? C443' H443'c . . .997(11) ? C444' H442b . . 1.201(10) ? C444' H444c . . 1.409(10) ? C444' H444'a . . .961(9) ? C444' H444'b . . .967(12) ? C444' H444'c . . .956(9) ? C45 C46 . . 1.394(4) ? C45 H45 . . .955(3) ? C46 S4 . . 1.783(3) ? O101 C102 . . 1.424(7) ? O101 C105 . . 1.355(8) ? C102 C103 . . 1.347(11) ? C102 H102a . . .878(8) ? C102 H102b . . 1.032(12) ? C103 C104 . . 1.506(10) ? C103 H103a . . .926(6) ? C103 H103b . . .965(8) ? C104 C105 . . 1.522(8) ? C104 H104a . . .947(6) ? C104 H104b . . .963(6) ? C105 H105a . . .942(7) ? C105 H105b . . .973(5) ? O201 C202 . . 1.443(10) ? O201 C205 . . 1.503(8) ? O201 C202' . . 1.516(13) ? O201 C205' . . 1.283(13) ? C202 C203 . . 1.345(19) ? C202 C202' . . 1.008(17) ? C202 C203' . . .730(15) ? C202 C204' . . 1.525(14) ? C202 C205' . . 1.811(16) ? C202 H202a . . 1.027(14) ? C202 H202b . . .973(11) ? C202 H203'b . . 1.320(13) ? C203 C204 . . 1.680(19) ? C203 C203' . . 1.21(3) ? C203 C204' . . .50(2) ? C203 C205' . . 1.82(2) ? C203 H203a . . 1.080(16) ? C203 H203b . . .88(2) ? C203 H204'a . . 1.43(2) ? C203 H204'b . . .839(16) ? C204 C205 . . 1.518(11) ? C204 C204' . . 1.304(12) ? C204 C205' . . 1.310(15) ? C204 H204a . . .935(9) ? C204 H204b . . .934(9) ? C204 H204'a . . 1.343(8) ? C204 H205'a . . 1.377(8) ? C205 C205' . . .504(15) ? C205 H205a . . .862(9) ? C205 H205b . . .887(9) ? C205 H205'a . . .746(9) ? C205 H205'b . . .836(9) ? C202' C203' . . 1.47(2) ? C202' H202a . . .750(10) ? C202' H202b . . 1.285(11) ? C202' H202'a . . 1.007(11) ? C202' H202'b . . 1.004(11) ? C203' C204' . . 1.42(2) ? C203' H202a . . 1.206(17) ? C203' H202b . . 1.044(13) ? C203' H203'a . . 1.057(16) ? C203' H203'b . . 1.009(13) ? C204' C205' . . 1.749(18) ? C204' H203a . . .987(12) ? C204' H203b . . 1.244(10) ? C204' H204'a . . .960(10) ? C204' H204'b . . .913(11) ? C205' H205a . . 1.254(13) ? C205' H205b . . 1.119(15) ? C205' H205'a . . .894(14) ? C205' H205'b . . .931(15) ? O301 C302 . . 1.519(9) ? O301 C305 . . 1.479(7) ? C302 C303 . . 1.394(14) ? C302 C303' . . 1.549(14) ? C302 H302a . . .927(7) ? C302 H302b . . .976(8) ? C303 C304 . . 1.582(16) ? C303 C303' . . 1.237(19) ? C303 C304' . . 1.873(18) ? C303 H303a . . .940(12) ? C303 H303b . . .988(11) ? C303 H303'a . . 1.156(11) ? C304 C305 . . 1.311(16) ? C304 C304' . . 1.56(2) ? C304 H304a . . .968(14) ? C304 H304b . . .978(12) ? C305 C304' . . 1.502(13) ? C305 H305a . . .979(6) ? C305 H305b . . .975(7) ? C303' C304' . . 1.378(15) ? C303' H302b . . 1.423(10) ? C303' H303b . . .862(13) ? C303' H303'a . . 1.005(12) ? C303' H303'b . . .959(12) ? C304' H305b . . 1.145(12) ? C304' H304'a . . .963(11) ? C304' H304'b . . 1.011(15) ? O401 C402 . . 1.367(15) ? O401 C405 . . 1.294(14) ? O401 O401' . . 1.893(13) ? O401 C402' . . 1.02(2) ? O401 C403' . . 1.351(14) ? O401 H403'a . . 1.412(11) ? C402 C403 . . 1.435(18) ? C402 C402' . . .78(3) ? C402 C403' . . .95(2) ? C402 H402a . . 1.00(2) ? C402 H402b . . .88(2) ? C402 H402'a . . 1.43(2) ? C402 H402'b . . 1.206(15) ? C402 H403'b . . 1.20(2) ? C403 C404 . . 1.275(12) ? C403 C402' . . 1.837(18) ? C403 C403' . . 1.321(14) ? C403 C405' . . 1.830(12) ? C403 H403a . . .925(11) ? C403 H403b . . 1.007(12) ? C403 H403'b . . 1.449(12) ? C403 H404'a . . 1.243(11) ? C403 H404'b . . 1.243(11) ? C404 C405 . . 1.526(12) ? C404 C403' . . 1.603(11) ? C404 C405' . . 1.204(12) ? C404 H404a . . .989(8) ? C404 H404b . . .953(8) ? C404 H404'a . . 1.015(8) ? C404 H404'b . . 1.015(8) ? C405 O401' . . 1.865(17) ? C405 C402' . . 1.920(17) ? C405 C403' . . 1.705(15) ? C405 C405' . . 1.577(15) ? C405 H405a . . .962(14) ? C405 H405b . . .951(14) ? O401' C402' . . 1.464(15) ? O401' C405' . . 1.340(10) ? O401' H402'a . . .762(6) ? C402' C403' . . 1.418(18) ? C402' H402a . . .900(16) ? C402' H402'a . . .876(15) ? C402' H402'b . . .973(9) ? C403' H402b . . 1.253(11) ? C403' H403'a . . .951(10) ? C403' H403'b . . .992(11) ? C405' H404b . . 1.047(8) ? C405' H405b . . 1.472(8) ? C405' H405'a . . .951(8) ? C405' H405'b . . .953(7) ? O01 O01' . . 1.060(11) ? H142a H144'a . . .92025(12) ? H142b H144'c . . .37885(5) ? H143b H142'c . . .57183(6) ? H143c H143'b . . .30420(4) ? H144c H144'b . . .98142(14) ? H442b H444'c . . .73860(12) ? H442c H442'b . . .52160(7) ? H443b H442'c . . .67962(7) ? H443c H443'b . . .77679(9) ? H444b H443'c . . .25547(3) ? H444c H444'b . . .79853(8) ? H202a H202'a . . .88619(9) ? H202b H203'b . . .77374(9) ? H203b H204'b . . .75616(11) ? H205a H205'a . . .64606(11) ? H205b H205'b . . .29740(4) ? H303b H303'a . . .21935(4) ? H402a H402'b . . .85969(9) ? H402b H403'b . . .89784(15) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published O21 Na O31 . . . 79.57(9) ? O21 Na S3 . . . 67.66(8) ? O21 Na O101 . . . 94.63(12) ? O21 Na O201 . . . 155.23(15) ? O21 Na O01 . . . 107.0(2) ? O21 Na O01' . . . 94.80(17) ? O31 Na S3 . . . 68.28(8) ? O31 Na O101 . . . 166.05(15) ? O31 Na O201 . . . 92.23(12) ? O31 Na O01 . . . 88.1(2) ? O31 Na O01' . . . 109.52(17) ? S3 Na O101 . . . 97.79(12) ? S3 Na O201 . . . 87.58(12) ? S3 Na O01 . . . 156.2(2) ? S3 Na O01' . . . 162.45(16) ? O101 Na O201 . . . 87.85(13) ? O101 Na O01 . . . 105.8(2) ? O101 Na O01' . . . 83.5(2) ? O201 Na O01 . . . 95.9(2) ? O201 Na O01' . . . 110.0(2) ? O01 Na O01' . . . 26.7(3) ? C11 O11 H11 . . . 120(3) ? O11 C11 C12 . . . 122.3(3) ? O11 C11 C16 . . . 118.8(3) ? C12 C11 C16 . . . 118.8(3) ? C11 C12 C13 . . . 119.3(4) ? C11 C12 S1 . . . 121.4(3) ? C13 C12 S1 . . . 119.0(3) ? C12 C13 C14 . . . 122.4(3) ? C12 C13 H13 . . . 118.7(4) ? C14 C13 H13 . . . 118.9(4) ? C13 C14 C141 . . . 121.5(4) ? C13 C14 C15 . . . 117.3(3) ? C141 C14 C15 . . . 121.2(4) ? C14 C141 C142 . . . 108.2(4) ? C14 C141 C143 . . . 115.2(5) ? C14 C141 C144 . . . 111.1(4) ? C14 C141 C142' . . . 106.3(5) ? C14 C141 C143' . . . 103.6(5) ? C14 C141 C144' . . . 115.1(6) ? C142 C141 C143 . . . 111.9(5) ? C142 C141 C144 . . . 100.9(5) ? C142 C141 C142' . . . 74.8(6) ? C142 C141 C143' . . . 147.8(5) ? C142 C141 C144' . . . 38.4(7) ? C143 C141 C144 . . . 108.6(5) ? C143 C141 C142' . . . 44.7(6) ? C143 C141 C143' . . . 47.4(6) ? C143 C141 C144' . . . 128.2(6) ? C144 C141 C142' . . . 141.6(5) ? C144 C141 C143' . . . 71.4(6) ? C144 C141 C144' . . . 63.0(7) ? C142' C141 C143' . . . 91.9(7) ? C142' C141 C144' . . . 108.3(8) ? C143' C141 C144' . . . 127.8(8) ? C141 C142 C144' . . . 52.9(7) ? C141 C142 H142a . . . 111.1(7) ? C141 C142 H142b . . . 110.4(6) ? C141 C142 H142c . . . 111.0(7) ? C141 C142 H144'a . . . 77.2(5) ? C141 C142 H144'c . . . 105.2(9) ? C144' C142 H142a . . . 87.6(9) ? C144' C142 H142b . . . 73.9(8) ? C144' C142 H142c . . . 161.3(10) ? C144' C142 H144'a . . . 45.3(6) ? C144' C142 H144'c . . . 71.7(10) ? H142a C142 H142b . . . 107.5(8) ? H142a C142 H142c . . . 108.8(7) ? H142a C142 H144'a . . . 42.9(3) ? H142a C142 H144'c . . . 112.4(11) ? H142b C142 H142c . . . 108.0(8) ? H142b C142 H144'a . . . 96.5(6) ? H142b C142 H144'c . . . 5.8(3) ? H142c C142 H144'a . . . 148.4(7) ? H142c C142 H144'c . . . 108.3(11) ? H144'a C142 H144'c . . . 98.1(9) ? C141 C143 C142' . . . 85.0(8) ? C141 C143 C143' . . . 74.2(7) ? C141 C143 H143a . . . 111.0(7) ? C141 C143 H143b . . . 109.8(8) ? C141 C143 H143c . . . 108.8(7) ? C141 C143 H142'c . . . 104.3(6) ? C141 C143 H143'b . . . 104.6(6) ? C142' C143 C143' . . . 158.3(10) ? C142' C143 H143a . . . 100.1(8) ? C142' C143 H143b . . . 33.8(8) ? C142' C143 H143c . . . 140.0(11) ? C142' C143 H142'c . . . 34.5(8) ? C142' C143 H143'b . . . 141.3(10) ? C143' C143 H143a . . . 93.4(9) ? C143' C143 H143b . . . 151.3(9) ? C143' C143 H143c . . . 46.8(7) ? C143' C143 H142'c . . . 145.9(8) ? C143' C143 H143'b . . . 43.6(6) ? H143a C143 H143b . . . 110.3(8) ? H143a C143 H143c . . . 108.7(9) ? H143a C143 H142'c . . . 117.8(7) ? H143a C143 H143'b . . . 110.5(8) ? H143b C143 H143c . . . 108.1(8) ? H143b C143 H142'c . . . 7.63(17) ? H143b C143 H143'b . . . 110.5(7) ? H143c C143 H142'c . . . 105.8(7) ? H143c C143 H143'b . . . 4.26(10) ? H142'c C143 H143'b . . . 107.7(6) ? C141 C144 C143' . . . 51.3(5) ? C141 C144 C144' . . . 45.8(5) ? C141 C144 H144a . . . 109.7(7) ? C141 C144 H144b . . . 107.5(7) ? C141 C144 H144c . . . 110.9(7) ? C141 C144 H144'b . . . 74.5(5) ? C143' C144 C144' . . . 93.9(7) ? C143' C144 H144a . . . 99.0(6) ? C143' C144 H144b . . . 63.0(6) ? C143' C144 H144c . . . 148.5(7) ? C143' C144 H144'b . . . 125.8(7) ? C144' C144 H144a . . . 89.1(7) ? C144' C144 H144b . . . 153.0(9) ? C144' C144 H144c . . . 83.0(7) ? C144' C144 H144'b . . . 36.1(4) ? H144a C144 H144b . . . 107.2(8) ? H144a C144 H144c . . . 112.2(9) ? H144a C144 H144'b . . . 98.9(7) ? H144b C144 H144c . . . 109.1(8) ? H144b C144 H144'b . . . 150.9(7) ? H144c C144 H144'b . . . 47.2(4) ? C141 C142' C143 . . . 50.2(6) ? C141 C142' H143b . . . 89.7(12) ? C141 C142' H142'a . . . 109.6(12) ? C141 C142' H142'b . . . 102.2(9) ? C141 C142' H142'c . . . 114.2(11) ? C143 C142' H143b . . . 47.9(9) ? C143 C142' H142'a . . . 91.1(11) ? C143 C142' H142'b . . . 152.4(13) ? C143 C142' H142'c . . . 88.0(12) ? H143b C142' H142'a . . . 103.5(14) ? H143b C142' H142'b . . . 147.7(18) ? H143b C142' H142'c . . . 41.8(9) ? H142'a C142' H142'b . . . 100.6(12) ? H142'a C142' H142'c . . . 120.8(15) ? H142'b C142' H142'c . . . 106.6(14) ? C141 C143' C143 . . . 58.4(7) ? C141 C143' C144 . . . 57.3(5) ? C141 C143' H143c . . . 100.3(11) ? C141 C143' H143'a . . . 110.5(9) ? C141 C143' H143'b . . . 112.8(11) ? C141 C143' H143'c . . . 107.9(8) ? C143 C143' C144 . . . 105.5(9) ? C143 C143' H143c . . . 53.0(8) ? C143 C143' H143'a . . . 90.0(9) ? C143 C143' H143'b . . . 72.1(9) ? C143 C143' H143'c . . . 163.2(11) ? C144 C143' H143c . . . 156.9(13) ? C144 C143' H143'a . . . 80.6(7) ? C144 C143' H143'b . . . 167.0(9) ? C144 C143' H143'c . . . 70.0(7) ? H143c C143' H143'a . . . 105.2(9) ? H143c C143' H143'b . . . 19.4(2) ? H143c C143' H143'c . . . 127.6(12) ? H143'a C143' H143'b . . . 111.9(10) ? H143'a C143' H143'c . . . 104.8(12) ? H143'b C143' H143'c . . . 108.4(11) ? C141 C144' C142 . . . 88.7(10) ? C141 C144' C144 . . . 71.3(7) ? C141 C144' H142a . . . 109.1(8) ? C141 C144' H142b . . . 121.0(10) ? C141 C144' H144'a . . . 111.0(9) ? C141 C144' H144'b . . . 112.8(11) ? C141 C144' H144'c . . . 108.9(10) ? C142 C144' C144 . . . 157.7(11) ? C142 C144' H142a . . . 45.2(6) ? C142 C144' H142b . . . 52.1(8) ? C142 C144' H144'a . . . 87.6(10) ? C142 C144' H144'b . . . 143.1(13) ? C142 C144' H144'c . . . 35.1(7) ? C144 C144' H142a . . . 131.9(8) ? C144 C144' H142b . . . 147.8(9) ? C144 C144' H144'a . . . 90.5(9) ? C144 C144' H144'b . . . 57.6(8) ? C144 C144' H144'c . . . 161.8(10) ? H142a C144' H142b . . . 75.4(8) ? H142a C144' H144'a . . . 43.0(5) ? H142a C144' H144'b . . . 137.0(10) ? H142a C144' H144'c . . . 66.0(7) ? H142b C144' H144'a . . . 109.2(11) ? H142b C144' H144'b . . . 91.1(8) ? H142b C144' H144'c . . . 17.4(2) ? H144'a C144' H144'b . . . 110.0(11) ? H144'a C144' H144'c . . . 105.9(12) ? H144'b C144' H144'c . . . 108.0(10) ? C14 C15 C16 . . . 121.7(4) ? C14 C15 H15 . . . 119.2(4) ? C16 C15 H15 . . . 119.1(4) ? C11 C16 C15 . . . 120.4(3) ? C11 C16 S2 . . . 121.2(3) ? C15 C16 S2 . . . 118.2(3) ? C12 S1 C42 . . . 103.87(18) ? Na O21 C21 . . . 132.7(2) ? Na O21 H21 . . . 116(3) ? C21 O21 H21 . . . 107(3) ? O21 C21 C22 . . . 122.3(3) ? O21 C21 C26 . . . 119.6(3) ? C22 C21 C26 . . . 118.2(3) ? C21 C22 C23 . . . 120.0(3) ? C21 C22 S2 . . . 119.7(3) ? C23 C22 S2 . . . 120.2(3) ? C22 C23 C24 . . . 122.3(3) ? C22 C23 H23 . . . 118.5(3) ? C24 C23 H23 . . . 119.2(3) ? C23 C24 C241 . . . 120.8(3) ? C23 C24 C25 . . . 117.1(4) ? C241 C24 C25 . . . 122.2(3) ? C24 C241 C242 . . . 109.0(4) ? C24 C241 C243 . . . 112.2(4) ? C24 C241 C244 . . . 109.9(4) ? C242 C241 C243 . . . 107.2(5) ? C242 C241 C244 . . . 112.6(5) ? C243 C241 C244 . . . 105.9(4) ? C241 C242 H242a . . . 109.7(7) ? C241 C242 H242b . . . 109.5(7) ? C241 C242 H242c . . . 109.7(7) ? H242a C242 H242b . . . 109.2(9) ? H242a C242 H242c . . . 109.7(8) ? H242b C242 H242c . . . 109.1(8) ? C241 C243 H243a . . . 109.6(6) ? C241 C243 H243b . . . 109.3(5) ? C241 C243 H243c . . . 108.5(6) ? H243a C243 H243b . . . 111.1(7) ? H243a C243 H243c . . . 109.2(6) ? H243b C243 H243c . . . 109.2(7) ? C241 C244 H244a . . . 111.5(5) ? C241 C244 H244b . . . 110.9(5) ? C241 C244 H244c . . . 108.8(5) ? H244a C244 H244b . . . 110.4(5) ? H244a C244 H244c . . . 108.0(6) ? H244b C244 H244c . . . 107.1(6) ? C24 C25 C26 . . . 122.2(3) ? C24 C25 H25 . . . 119.0(3) ? C26 C25 H25 . . . 118.7(3) ? C21 C26 C25 . . . 120.1(3) ? C21 C26 S3 . . . 120.6(3) ? C25 C26 S3 . . . 119.3(2) ? C16 S2 C22 . . . 104.06(17) ? Na O31 C31 . . . 129.71(18) ? Na O31 H31 . . . 113(3) ? C31 O31 H31 . . . 116(3) ? O31 C31 C32 . . . 122.7(3) ? O31 C31 C36 . . . 119.9(3) ? C32 C31 C36 . . . 117.4(3) ? C31 C32 C33 . . . 120.6(3) ? C31 C32 S4 . . . 119.7(3) ? C33 C32 S4 . . . 119.5(2) ? C32 C33 C34 . . . 122.5(3) ? C32 C33 H33 . . . 118.7(4) ? C34 C33 H33 . . . 118.8(3) ? C33 C34 C341 . . . 123.1(3) ? C33 C34 C35 . . . 116.3(3) ? C341 C34 C35 . . . 120.5(3) ? C34 C341 C342 . . . 109.6(3) ? C34 C341 C343 . . . 109.1(3) ? C34 C341 C344 . . . 111.6(4) ? C342 C341 C343 . . . 109.1(4) ? C342 C341 C344 . . . 107.5(3) ? C343 C341 C344 . . . 110.0(4) ? C341 C342 H342a . . . 108.7(4) ? C341 C342 H342b . . . 108.7(5) ? C341 C342 H342c . . . 110.3(4) ? H342a C342 H342b . . . 108.1(5) ? H342a C342 H342c . . . 110.6(6) ? H342b C342 H342c . . . 110.4(5) ? C341 C343 H343a . . . 109.3(4) ? C341 C343 H343b . . . 109.4(4) ? C341 C343 H343c . . . 110.2(5) ? H343a C343 H343b . . . 108.2(6) ? H343a C343 H343c . . . 109.7(4) ? H343b C343 H343c . . . 110.0(5) ? C341 C344 H344a . . . 108.0(5) ? C341 C344 H344b . . . 109.5(4) ? C341 C344 H344c . . . 108.9(4) ? H344a C344 H344b . . . 110.9(5) ? H344a C344 H344c . . . 109.1(5) ? H344b C344 H344c . . . 110.4(6) ? C34 C35 C36 . . . 122.5(3) ? C34 C35 H35 . . . 118.8(3) ? C36 C35 H35 . . . 118.7(3) ? C31 C36 C35 . . . 120.7(3) ? C31 C36 S3 . . . 120.4(2) ? C35 C36 S3 . . . 118.9(3) ? Na S3 C26 . . . 99.43(12) ? Na S3 C36 . . . 97.19(12) ? C26 S3 C36 . . . 100.66(14) ? O41 C41 C42 . . . 121.5(3) ? O41 C41 C46 . . . 122.3(3) ? C42 C41 C46 . . . 116.3(3) ? S1 C42 C41 . . . 119.6(2) ? S1 C42 C43 . . . 119.0(2) ? C41 C42 C43 . . . 121.3(3) ? C42 C43 C44 . . . 122.4(3) ? C42 C43 H43 . . . 118.8(4) ? C44 C43 H43 . . . 118.7(3) ? C43 C44 C441 . . . 121.3(3) ? C43 C44 C45 . . . 116.3(3) ? C441 C44 C45 . . . 122.4(3) ? C44 C441 C442 . . . 117.5(4) ? C44 C441 C443 . . . 110.8(4) ? C44 C441 C444 . . . 111.7(4) ? C44 C441 C442' . . . 105.8(4) ? C44 C441 C443' . . . 111.0(5) ? C44 C441 C444' . . . 103.6(5) ? C442 C441 C443 . . . 103.3(5) ? C442 C441 C444 . . . 107.3(5) ? C442 C441 C442' . . . 53.2(5) ? C442 C441 C443' . . . 131.6(5) ? C442 C441 C444' . . . 56.3(5) ? C443 C441 C444 . . . 105.4(5) ? C443 C441 C442' . . . 58.7(5) ? C443 C441 C443' . . . 58.8(6) ? C443 C441 C444' . . . 145.4(5) ? C444 C441 C442' . . . 142.5(5) ? C444 C441 C443' . . . 49.8(5) ? C444 C441 C444' . . . 62.6(5) ? C442' C441 C443' . . . 115.0(6) ? C442' C441 C444' . . . 109.6(6) ? C443' C441 C444' . . . 111.2(6) ? C441 C442 C442' . . . 59.8(6) ? C441 C442 C444' . . . 61.9(5) ? C441 C442 H442a . . . 110.4(6) ? C441 C442 H442b . . . 109.8(7) ? C441 C442 H442c . . . 110.7(7) ? C441 C442 H442'b . . . 89.2(5) ? C442' C442 C444' . . . 121.7(8) ? C442' C442 H442a . . . 99.2(8) ? C442' C442 H442b . . . 152.6(8) ? C442' C442 H442c . . . 59.5(6) ? C442' C442 H442'b . . . 41.8(5) ? C444' C442 H442a . . . 101.9(7) ? C444' C442 H442b . . . 54.2(6) ? C444' C442 H442c . . . 148.4(8) ? C444' C442 H442'b . . . 137.1(7) ? H442a C442 H442b . . . 108.2(8) ? H442a C442 H442c . . . 109.1(9) ? H442a C442 H442'b . . . 118.4(9) ? H442b C442 H442c . . . 108.6(7) ? H442b C442 H442'b . . . 118.9(7) ? H442c C442 H442'b . . . 21.5(2) ? C441 C443 C442' . . . 56.6(5) ? C441 C443 C443' . . . 57.4(5) ? C441 C443 H443a . . . 109.9(7) ? C441 C443 H443b . . . 109.0(6) ? C441 C443 H443c . . . 110.8(7) ? C441 C443 H442'c . . . 84.4(4) ? C441 C443 H443'b . . . 84.3(5) ? C442' C443 C443' . . . 111.6(8) ? C442' C443 H443a . . . 93.4(7) ? C442' C443 H443b . . . 63.6(6) ? C442' C443 H443c . . . 156.4(8) ? C442' C443 H442'c . . . 38.1(4) ? C442' C443 H443'b . . . 140.1(7) ? C443' C443 H443a . . . 93.1(7) ? C443' C443 H443b . . . 158.2(8) ? C443' C443 H443c . . . 66.5(6) ? C443' C443 H442'c . . . 140.7(6) ? C443' C443 H443'b . . . 37.0(5) ? H443a C443 H443b . . . 108.2(8) ? H443a C443 H443c . . . 110.2(7) ? H443a C443 H442'c . . . 109.4(7) ? H443a C443 H443'b . . . 108.8(7) ? H443b C443 H443c . . . 108.8(9) ? H443b C443 H442'c . . . 26.4(2) ? H443b C443 H443'b . . . 133.1(8) ? H443c C443 H442'c . . . 128.7(8) ? H443c C443 H443'b . . . 29.9(3) ? H442'c C443 H443'b . . . 141.8(6) ? C441 C444 C443' . . . 63.3(6) ? C441 C444 C444' . . . 59.6(5) ? C441 C444 H444a . . . 110.0(7) ? C441 C444 H444b . . . 111.1(7) ? C441 C444 H444c . . . 109.8(6) ? C441 C444 H443'c . . . 100.0(6) ? C443' C444 C444' . . . 121.3(8) ? C443' C444 H444a . . . 92.0(8) ? C443' C444 H444b . . . 60.9(7) ? C443' C444 H444c . . . 159.9(9) ? C443' C444 H443'c . . . 49.2(6) ? C444' C444 H444a . . . 95.0(7) ? C444' C444 H444b . . . 156.0(8) ? C444' C444 H444c . . . 60.4(6) ? C444' C444 H443'c . . . 152.7(7) ? H444a C444 H444b . . . 108.9(7) ? H444a C444 H444c . . . 108.0(8) ? H444a C444 H443'c . . . 109.8(7) ? H444b C444 H444c . . . 108.9(9) ? H444b C444 H443'c . . . 12.18(13) ? H444c C444 H443'c . . . 118.8(9) ? C441 C442' C442 . . . 67.0(6) ? C441 C442' C443 . . . 64.7(6) ? C441 C442' H442c . . . 103.2(7) ? C441 C442' H443b . . . 95.8(6) ? C441 C442' H442'a . . . 108.9(8) ? C441 C442' H442'b . . . 110.4(9) ? C441 C442' H442'c . . . 110.5(9) ? C442 C442' C443 . . . 119.3(9) ? C442 C442' H442c . . . 43.0(5) ? C442 C442' H443b . . . 158.3(9) ? C442 C442' H442'a . . . 80.8(8) ? C442 C442' H442'b . . . 64.1(7) ? C442 C442' H442'c . . . 170.9(9) ? C443 C442' H442c . . . 162.0(9) ? C443 C442' H443b . . . 39.0(4) ? C443 C442' H442'a . . . 82.3(6) ? C443 C442' H442'b . . . 169.1(10) ? C443 C442' H442'c . . . 64.8(6) ? H442c C442' H443b . . . 158.6(9) ? H442c C442' H442'a . . . 90.0(8) ? H442c C442' H442'b . . . 24.6(3) ? H442c C442' H442'c . . . 133.2(10) ? H443b C442' H442'a . . . 93.3(7) ? H443b C442' H442'b . . . 137.0(10) ? H443b C442' H442'c . . . 26.8(3) ? H442'a C442' H442'b . . . 108.6(10) ? H442'a C442' H442'c . . . 108.0(9) ? H442'b C442' H442'c . . . 110.3(10) ? C441 C443' C443 . . . 63.8(5) ? C441 C443' C444 . . . 66.9(6) ? C441 C443' H443c . . . 92.8(6) ? C441 C443' H444b . . . 102.2(7) ? C441 C443' H443'a . . . 111.6(9) ? C441 C443' H443'b . . . 111.4(8) ? C441 C443' H443'c . . . 107.6(8) ? C443 C443' C444 . . . 125.7(9) ? C443 C443' H443c . . . 37.2(4) ? C443 C443' H444b . . . 165.0(8) ? C443 C443' H443'a . . . 89.2(9) ? C443 C443' H443'b . . . 66.9(7) ? C443 C443' H443'c . . . 163.6(9) ? C444 C443' H443c . . . 159.7(8) ? C444 C443' H444b . . . 45.5(6) ? C444 C443' H443'a . . . 88.7(9) ? C444 C443' H443'b . . . 156.8(12) ? C444 C443' H443'c . . . 55.5(7) ? H443c C443' H444b . . . 146.7(9) ? H443c C443' H443'a . . . 99.9(9) ? H443c C443' H443'b . . . 30.2(4) ? H443c C443' H443'c . . . 136.3(9) ? H444b C443' H443'a . . . 101.7(9) ? H444b C443' H443'b . . . 116.9(10) ? H444b C443' H443'c . . . 10.45(14) ? H443'a C443' H443'b . . . 112.2(11) ? H443'a C443' H443'c . . . 107.2(9) ? H443'b C443' H443'c . . . 106.5(10) ? C441 C444' C442 . . . 61.7(6) ? C441 C444' C444 . . . 57.8(5) ? C441 C444' H442b . . . 97.5(7) ? C441 C444' H444c . . . 87.9(5) ? C441 C444' H444'a . . . 111.3(9) ? C441 C444' H444'b . . . 111.1(8) ? C441 C444' H444'c . . . 111.4(8) ? C442 C444' C444 . . . 107.7(8) ? C442 C444' H442b . . . 40.5(5) ? C442 C444' H444c . . . 143.9(8) ? C442 C444' H444'a . . . 79.5(8) ? C442 C444' H444'b . . . 172.1(10) ? C442 C444' H444'c . . . 73.6(7) ? C444 C444' H442b . . . 147.8(10) ? C444 C444' H444c . . . 36.3(4) ? C444 C444' H444'a . . . 88.5(7) ? C444 C444' H444'b . . . 68.9(6) ? C444 C444' H444'c . . . 163.2(9) ? H442b C444' H444c . . . 174.6(9) ? H442b C444' H444'a . . . 81.8(7) ? H442b C444' H444'b . . . 143.3(10) ? H442b C444' H444'c . . . 38.0(4) ? H444c C444' H444'a . . . 95.7(7) ? H444c C444' H444'b . . . 33.1(3) ? H444c C444' H444'c . . . 140.0(11) ? H444'a C444' H444'b . . . 107.2(9) ? H444'a C444' H444'c . . . 108.0(9) ? H444'b C444' H444'c . . . 107.6(11) ? C44 C45 C46 . . . 122.6(3) ? C44 C45 H45 . . . 118.8(3) ? C46 C45 H45 . . . 118.6(3) ? C41 C46 C45 . . . 121.1(3) ? C41 C46 S4 . . . 120.2(2) ? C45 C46 S4 . . . 118.4(3) ? C32 S4 C46 . . . 105.04(16) ? Na O101 C102 . . . 119.2(5) ? Na O101 C105 . . . 130.6(3) ? C102 O101 C105 . . . 109.1(5) ? O101 C102 C103 . . . 110.8(7) ? O101 C102 H102a . . . 113.8(8) ? O101 C102 H102b . . . 105.0(6) ? C103 C102 H102a . . . 113.3(8) ? C103 C102 H102b . . . 104.8(8) ? H102a C102 H102b . . . 108.4(9) ? C102 C103 C104 . . . 107.4(6) ? C102 C103 H103a . . . 108.0(7) ? C102 C103 H103b . . . 112.4(8) ? C104 C103 H103a . . . 110.2(7) ? C104 C103 H103b . . . 108.6(7) ? H103a C103 H103b . . . 110.2(7) ? C103 C104 C105 . . . 102.9(5) ? C103 C104 H104a . . . 111.5(5) ? C103 C104 H104b . . . 112.0(6) ? C105 C104 H104a . . . 110.7(6) ? C105 C104 H104b . . . 110.9(5) ? H104a C104 H104b . . . 108.7(6) ? O101 C105 C104 . . . 107.9(5) ? O101 C105 H105a . . . 111.9(6) ? O101 C105 H105b . . . 110.8(5) ? C104 C105 H105a . . . 109.5(5) ? C104 C105 H105b . . . 108.4(6) ? H105a C105 H105b . . . 108.3(6) ? Na O201 C202 . . . 129.1(5) ? Na O201 C205 . . . 126.1(4) ? Na O201 C202' . . . 107.4(4) ? Na O201 C205' . . . 142.3(7) ? C202 O201 C205 . . . 101.7(5) ? C202 O201 C202' . . . 39.7(7) ? C202 O201 C205' . . . 83.1(7) ? C205 O201 C202' . . . 124.7(5) ? C205 O201 C205' . . . 18.8(7) ? C202' O201 C205' . . . 110.3(8) ? O201 C202 C203 . . . 109.1(10) ? O201 C202 C202' . . . 74.0(9) ? O201 C202 C203' . . . 171(2) ? O201 C202 C204' . . . 106.9(8) ? O201 C202 C205' . . . 44.7(5) ? O201 C202 H202a . . . 103.7(9) ? O201 C202 H202b . . . 106.6(9) ? O201 C202 H203'b . . . 126.5(10) ? C203 C202 C202' . . . 161.0(17) ? C203 C202 C203' . . . 63.3(18) ? C203 C202 C204' . . . 18.7(10) ? C203 C202 C205' . . . 68.8(9) ? C203 C202 H202a . . . 119.6(13) ? C203 C202 H202b . . . 114.9(14) ? C203 C202 H203'b . . . 79.8(10) ? C202' C202 C203' . . . 115(2) ? C202' C202 C204' . . . 142.5(14) ? C202' C202 C205' . . . 105.8(11) ? C202' C202 H202a . . . 43.2(8) ? C202' C202 H202b . . . 80.8(9) ? C202' C202 H203'b . . . 114.0(10) ? C203' C202 C204' . . . 67.6(16) ? C203' C202 C205' . . . 130.2(18) ? C203' C202 H202a . . . 84.9(19) ? C203' C202 H202b . . . 74.0(14) ? C203' C202 H203'b . . . 49.3(13) ? C204' C202 C205' . . . 62.6(7) ? C204' C202 H202a . . . 103.5(10) ? C204' C202 H202b . . . 131.3(11) ? C204' C202 H203'b . . . 95.8(8) ? C205' C202 H202a . . . 108.1(10) ? C205' C202 H202b . . . 142.5(12) ? C205' C202 H203'b . . . 133.4(11) ? H202a C202 H202b . . . 101.7(9) ? H202a C202 H203'b . . . 117.3(8) ? H202b C202 H203'b . . . 35.5(4) ? C202 C203 C204 . . . 99.1(12) ? C202 C203 C203' . . . 32.7(8) ? C202 C203 C204' . . . 101(3) ? C202 C203 C205' . . . 67.8(9) ? C202 C203 H203a . . . 114.3(15) ? C202 C203 H203b . . . 127.5(18) ? C202 C203 H204'a . . . 99.8(15) ? C202 C203 H204'b . . . 173.2(17) ? C204 C203 C203' . . . 120.5(16) ? C204 C203 C204' . . . 35.1(19) ? C204 C203 C205' . . . 43.7(6) ? C204 C203 H203a . . . 98.8(13) ? C204 C203 H203b . . . 109.1(13) ? C204 C203 H204'a . . . 50.4(7) ? C204 C203 H204'b . . . 87.0(12) ? C203' C203 C204' . . . 105(3) ? C203' C203 C205' . . . 99.5(12) ? C203' C203 H203a . . . 85.6(13) ? C203' C203 H203b . . . 127(2) ? C203' C203 H204'a . . . 94.8(15) ? C203' C203 H204'b . . . 140.8(17) ? C204' C203 C205' . . . 73(2) ? C204' C203 H203a . . . 66(2) ? C204' C203 H203b . . . 127(3) ? C204' C203 H204'a . . . 15.3(18) ? C204' C203 H204'b . . . 82(2) ? C205' C203 H203a . . . 138.8(17) ? C205' C203 H203b . . . 104.6(13) ? C205' C203 H204'a . . . 86.5(10) ? C205' C203 H204'b . . . 119.1(13) ? H203a C203 H203b . . . 104.2(15) ? H203a C203 H204'a . . . 52.3(9) ? H203a C203 H204'b . . . 61.3(9) ? H203b C203 H204'a . . . 132.4(14) ? H203b C203 H204'b . . . 52.1(11) ? H204'a C203 H204'b . . . 81.7(13) ? C203 C204 C205 . . . 91.9(7) ? C203 C204 C204' . . . 12.7(8) ? C203 C204 C205' . . . 74.1(8) ? C203 C204 H204a . . . 114.4(10) ? C203 C204 H204b . . . 113.4(9) ? C203 C204 H204'a . . . 55.2(7) ? C203 C204 H205'a . . . 107.7(7) ? C205 C204 C204' . . . 102.5(7) ? C205 C204 C205' . . . 18.7(6) ? C205 C204 H204a . . . 113.6(8) ? C205 C204 H204b . . . 109.8(8) ? C205 C204 H204'a . . . 133.5(6) ? C205 C204 H205'a . . . 29.3(4) ? C204' C204 C205' . . . 84.0(8) ? C204' C204 H204a . . . 103.2(9) ? C204' C204 H204b . . . 115.2(9) ? C204' C204 H204'a . . . 42.5(5) ? C204' C204 H205'a . . . 113.9(7) ? C205' C204 H204a . . . 115.6(10) ? C205' C204 H204b . . . 121.8(11) ? C205' C204 H204'a . . . 116.0(8) ? C205' C204 H205'a . . . 38.7(7) ? H204a C204 H204b . . . 112.2(8) ? H204a C204 H204'a . . . 64.7(5) ? H204a C204 H205'a . . . 84.4(6) ? H204b C204 H204'a . . . 113.2(7) ? H204b C204 H205'a . . . 121.8(7) ? H204'a C204 H205'a . . . 124.0(7) ? O201 C205 C204 . . . 109.5(6) ? O201 C205 C205' . . . 55.1(16) ? O201 C205 H205a . . . 105.5(7) ? O201 C205 H205b . . . 104.8(7) ? O201 C205 H205'a . . . 98.9(8) ? O201 C205 H205'b . . . 94.8(6) ? C204 C205 C205' . . . 56.6(16) ? C204 C205 H205a . . . 105.9(8) ? C204 C205 H205b . . . 105.7(8) ? C204 C205 H205'a . . . 64.7(7) ? C204 C205 H205'b . . . 93.9(8) ? C205' C205 H205a . . . 131(2) ? C205' C205 H205b . . . 104(2) ? C205' C205 H205'a . . . 89(2) ? C205' C205 H205'b . . . 84(2) ? H205a C205 H205b . . . 124.9(9) ? H205a C205 H205'a . . . 46.7(5) ? H205a C205 H205'b . . . 144.5(11) ? H205b C205 H205'a . . . 156.3(10) ? H205b C205 H205'b . . . 19.6(2) ? H205'a C205 H205'b . . . 157.5(11) ? O201 C202' C202 . . . 66.3(9) ? O201 C202' C203' . . . 93.0(10) ? O201 C202' H202a . . . 115.6(12) ? O201 C202' H202b . . . 88.3(7) ? O201 C202' H202'a . . . 115.2(8) ? O201 C202' H202'b . . . 114.7(8) ? C202 C202' C203' . . . 26.7(10) ? C202 C202' H202a . . . 69.8(12) ? C202 C202' H202b . . . 48.4(8) ? C202 C202' H202'a . . . 122.7(12) ? C202 C202' H202'b . . . 131.9(13) ? C203' C202' H202a . . . 54.7(9) ? C203' C202' H202b . . . 43.8(6) ? C203' C202' H202'a . . . 113.2(10) ? C203' C202' H202'b . . . 120.7(10) ? H202a C202' H202b . . . 95.8(10) ? H202a C202' H202'a . . . 58.4(7) ? H202a C202' H202'b . . . 129.7(15) ? H202b C202' H202'a . . . 150.2(11) ? H202b C202' H202'b . . . 83.7(6) ? H202'a C202' H202'b . . . 101.0(11) ? C202 C203' C203 . . . 84(2) ? C202 C203' C202' . . . 38.4(15) ? C202 C203' C204' . . . 83.9(17) ? C202 C203' H202a . . . 58.0(16) ? C202 C203' H202b . . . 63.7(13) ? C202 C203' H203'a . . . 141(3) ? C202 C203' H203'b . . . 97.5(17) ? C203 C203' C202' . . . 119.7(13) ? C203 C203' C204' . . . 19.9(11) ? C203 C203' H202a . . . 116.8(14) ? C203 C203' H202b . . . 121.4(17) ? C203 C203' H203'a . . . 127.5(14) ? C203 C203' H203'b . . . 100.5(19) ? C202' C203' C204' . . . 112.5(10) ? C202' C203' H202a . . . 30.5(5) ? C202' C203' H202b . . . 58.5(8) ? C202' C203' H203'a . . . 103.4(16) ? C202' C203' H203'b . . . 102.7(11) ? C204' C203' H202a . . . 100.9(10) ? C204' C203' H202b . . . 136.1(15) ? C204' C203' H203'a . . . 117.9(11) ? C204' C203' H203'b . . . 120.4(18) ? H202a C203' H202b . . . 86.9(12) ? H202a C203' H203'a . . . 85.6(14) ? H202a C203' H203'b . . . 130.1(15) ? H202b C203' H203'a . . . 105.7(16) ? H202b C203' H203'b . . . 44.3(5) ? H203'a C203' H203'b . . . 97.3(11) ? C202 C204' C203 . . . 60(2) ? C202 C204' C204 . . . 109.4(10) ? C202 C204' C203' . . . 28.4(6) ? C202 C204' C205' . . . 66.8(7) ? C202 C204' H203a . . . 106.9(8) ? C202 C204' H203b . . . 92.3(8) ? C202 C204' H204'a . . . 115.7(11) ? C202 C204' H204'b . . . 125.1(9) ? C203 C204' C204 . . . 132(2) ? C203 C204' C203' . . . 56(2) ? C203 C204' C205' . . . 91(2) ? C203 C204' H203a . . . 87(2) ? C203 C204' H203b . . . 34(2) ? C203 C204' H204'a . . . 157(3) ? C203 C204' H204'b . . . 66(2) ? C204 C204' C203' . . . 135.4(11) ? C204 C204' C205' . . . 48.1(6) ? C204 C204' H203a . . . 136.7(9) ? C204 C204' H203b . . . 113.8(9) ? C204 C204' H204'a . . . 70.9(7) ? C204 C204' H204'b . . . 110.9(10) ? C203' C204' C205' . . . 95.2(8) ? C203' C204' H203a . . . 78.5(8) ? C203' C204' H203b . . . 89.4(8) ? C203' C204' H204'a . . . 108.6(11) ? C203' C204' H204'b . . . 110.2(10) ? C205' C204' H203a . . . 173.5(10) ? C205' C204' H203b . . . 94.0(8) ? C205' C204' H204'a . . . 108.8(9) ? C205' C204' H204'b . . . 120.7(11) ? H203a C204' H203b . . . 87.3(8) ? H203a C204' H204'a . . . 72.5(8) ? H203a C204' H204'b . . . 63.5(7) ? H203b C204' H204'a . . . 149.0(12) ? H203b C204' H204'b . . . 37.2(4) ? H204'a C204' H204'b . . . 111.9(11) ? O201 C205' C202 . . . 52.3(6) ? O201 C205' C203 . . . 92.3(8) ? O201 C205' C204 . . . 144.1(13) ? O201 C205' C205 . . . 106(2) ? O201 C205' C204' . . . 102.6(9) ? O201 C205' H205a . . . 98.5(10) ? O201 C205' H205b . . . 106.8(10) ? O201 C205' H205'a . . . 108.2(13) ? O201 C205' H205'b . . . 105.9(11) ? C202 C205' C203 . . . 43.4(6) ? C202 C205' C204 . . . 94.2(9) ? C202 C205' C205 . . . 157(2) ? C202 C205' C204' . . . 50.7(6) ? C202 C205' H205a . . . 134.7(12) ? C202 C205' H205b . . . 135.3(11) ? C202 C205' H205'a . . . 119.0(14) ? C202 C205' H205'b . . . 124.3(12) ? C203 C205' C204 . . . 62.3(8) ? C203 C205' C205 . . . 159(2) ? C203 C205' C204' . . . 15.9(7) ? C203 C205' H205a . . . 157.1(12) ? C203 C205' H205b . . . 114.7(12) ? C203 C205' H205'a . . . 127.8(14) ? C203 C205' H205'b . . . 102.1(13) ? C204 C205' C205 . . . 104.7(18) ? C204 C205' C204' . . . 47.8(6) ? C204 C205' H205a . . . 98.4(9) ? C204 C205' H205b . . . 106.9(11) ? C204 C205' H205'a . . . 74.7(9) ? C204 C205' H205'b . . . 104.1(12) ? C205 C205' C204' . . . 151(2) ? C205 C205' H205a . . . 31.1(16) ? C205 C205' H205b . . . 50.4(18) ? C205 C205' H205'a . . . 56.6(17) ? C205 C205' H205'b . . . 63.3(19) ? C204' C205' H205a . . . 141.5(11) ? C204' C205' H205b . . . 121.5(12) ? C204' C205' H205'a . . . 112.4(12) ? C204' C205' H205'b . . . 110.0(12) ? H205a C205' H205b . . . 81.4(8) ? H205a C205' H205'a . . . 29.3(4) ? H205a C205' H205'b . . . 94.3(11) ? H205b C205' H205'a . . . 104.6(12) ? H205b C205' H205'b . . . 13.0(2) ? H205'a C205' H205'b . . . 116.5(14) ? C302 O301 C305 . . . 100.4(5) ? O301 C302 C303 . . . 109.2(6) ? O301 C302 C303' . . . 104.9(6) ? O301 C302 H302a . . . 111.0(7) ? O301 C302 H302b . . . 108.2(7) ? C303 C302 C303' . . . 49.3(7) ? C303 C302 H302a . . . 110.1(9) ? C303 C302 H302b . . . 109.1(8) ? C303' C302 H302a . . . 143.5(9) ? C303' C302 H302b . . . 64.0(6) ? H302a C302 H302b . . . 109.2(7) ? C302 C303 C304 . . . 104.5(9) ? C302 C303 C303' . . . 71.9(9) ? C302 C303 C304' . . . 89.6(8) ? C302 C303 H303a . . . 110.9(9) ? C302 C303 H303b . . . 109.8(11) ? C302 C303 H303'a . . . 111.7(10) ? C304 C303 C303' . . . 100.0(10) ? C304 C303 C304' . . . 52.9(7) ? C304 C303 H303a . . . 114.2(11) ? C304 C303 H303b . . . 110.3(9) ? C304 C303 H303'a . . . 116.0(9) ? C303' C303 C304' . . . 47.4(7) ? C303' C303 H303a . . . 142.8(12) ? C303' C303 H303b . . . 43.8(7) ? C303' C303 H303'a . . . 49.5(7) ? C304' C303 H303a . . . 158.9(10) ? C304' C303 H303b . . . 68.6(7) ? C304' C303 H303'a . . . 76.1(7) ? H303a C303 H303b . . . 107.2(10) ? H303a C303 H303'a . . . 99.8(9) ? H303b C303 H303'a . . . 7.58(11) ? C303 C304 C305 . . . 103.7(9) ? C303 C304 C304' . . . 73.2(8) ? C303 C304 H304a . . . 109.2(10) ? C303 C304 H304b . . . 110.5(12) ? C305 C304 C304' . . . 62.4(8) ? C305 C304 H304a . . . 113.6(13) ? C305 C304 H304b . . . 114.2(11) ? C304' C304 H304a . . . 175.9(14) ? C304' C304 H304b . . . 76.2(9) ? H304a C304 H304b . . . 105.7(12) ? O301 C305 C304 . . . 110.3(7) ? O301 C305 C304' . . . 104.6(6) ? O301 C305 H305a . . . 110.1(5) ? O301 C305 H305b . . . 110.1(6) ? C304 C305 C304' . . . 67.0(9) ? C304 C305 H305a . . . 110.5(8) ? C304 C305 H305b . . . 110.6(8) ? C304' C305 H305a . . . 143.1(7) ? C304' C305 H305b . . . 49.7(6) ? H305a C305 H305b . . . 105.1(6) ? C302 C303' C303 . . . 58.8(8) ? C302 C303' C304' . . . 105.2(9) ? C302 C303' H302b . . . 38.0(4) ? C302 C303' H303b . . . 105.5(12) ? C302 C303' H303'a . . . 109.9(11) ? C302 C303' H303'b . . . 114.0(9) ? C303 C303' C304' . . . 91.3(10) ? C303 C303' H302b . . . 93.8(9) ? C303 C303' H303b . . . 52.5(9) ? C303 C303' H303'a . . . 61.0(9) ? C303 C303' H303'b . . . 153.8(13) ? C304' C303' H302b . . . 122.5(9) ? C304' C303' H303b . . . 101.9(10) ? C304' C303' H303'a . . . 108.8(9) ? C304' C303' H303'b . . . 114.6(13) ? H302b C303' H303b . . . 125.7(12) ? H302b C303' H303'a . . . 123.4(10) ? H302b C303' H303'b . . . 76.0(6) ? H303b C303' H303'a . . . 10.23(16) ? H303b C303' H303'b . . . 114.4(11) ? H303'a C303' H303'b . . . 104.3(10) ? C303 C304' C304 . . . 53.9(7) ? C303 C304' C305 . . . 84.3(7) ? C303 C304' C303' . . . 41.3(8) ? C303 C304' H305b . . . 122.9(9) ? C303 C304' H304'a . . . 95.8(11) ? C303 C304' H304'b . . . 148.4(10) ? C304 C304' C305 . . . 50.7(7) ? C304 C304' C303' . . . 95.0(11) ? C304 C304' H305b . . . 87.2(9) ? C304 C304' H304'a . . . 75.5(10) ? C304 C304' H304'b . . . 155.4(11) ? C305 C304' C303' . . . 110.1(9) ? C305 C304' H305b . . . 40.5(4) ? C305 C304' H304'a . . . 112.1(10) ? C305 C304' H304'b . . . 110.3(10) ? C303' C304' H305b . . . 131.1(10) ? C303' C304' H304'a . . . 113.0(11) ? C303' C304' H304'b . . . 107.4(11) ? H305b C304' H304'a . . . 114.8(10) ? H305b C304' H304'b . . . 70.7(8) ? H304'a C304' H304'b . . . 103.6(11) ? C402 O401 C405 . . . 108.8(9) ? C402 O401 O401' . . . 73.7(12) ? C402 O401 C402' . . . 34.2(14) ? C402 O401 C403' . . . 40.9(10) ? C402 O401 H403'a . . . 73.2(11) ? C405 O401 O401' . . . 68.7(8) ? C405 O401 C402' . . . 111.4(11) ? C405 O401 C403' . . . 80.3(8) ? C405 O401 H403'a . . . 84.2(8) ? O401' O401 C402' . . . 50.0(9) ? O401' O401 C403' . . . 89.1(6) ? O401' O401 H403'a . . . 126.7(5) ? C402' O401 C403' . . . 71.8(11) ? C402' O401 H403'a . . . 107.4(11) ? C403' O401 H403'a . . . 40.2(5) ? O401 C402 C403 . . . 109.0(11) ? O401 C402 C402' . . . 47.9(15) ? O401 C402 C403' . . . 68.7(12) ? O401 C402 H402a . . . 105.6(15) ? O401 C402 H402b . . . 114(2) ? O401 C402 H402'a . . . 72.5(10) ? O401 C402 H402'b . . . 79.2(8) ? O401 C402 H403'b . . . 117.7(17) ? C403 C402 C402' . . . 109(2) ? C403 C402 C403' . . . 63.5(11) ? C403 C402 H402a . . . 104.9(18) ? C403 C402 H402b . . . 112.4(15) ? C403 C402 H402'a . . . 82.1(13) ? C403 C402 H402'b . . . 149(2) ? C403 C402 H403'b . . . 66.1(8) ? C402' C402 C403' . . . 110.2(19) ? C402' C402 H402a . . . 59.1(18) ? C402' C402 H402b . . . 139(2) ? C402' C402 H402'a . . . 31.8(16) ? C402' C402 H402'b . . . 53.6(11) ? C402' C402 H403'b . . . 164(2) ? C403' C402 H402a . . . 162(3) ? C403' C402 H402b . . . 86(2) ? C403' C402 H402'a . . . 113.7(16) ? C403' C402 H402'b . . . 142.9(18) ? C403' C402 H403'b . . . 53.5(12) ? H402a C402 H402b . . . 110.8(14) ? H402a C402 H402'a . . . 49.5(11) ? H402a C402 H402'b . . . 44.6(7) ? H402a C402 H403'b . . . 136.5(13) ? H402b C402 H402'a . . . 159.4(16) ? H402b C402 H402'b . . . 90.0(13) ? H402b C402 H403'b . . . 48.3(10) ? H402'a C402 H402'b . . . 71.4(11) ? H402'a C402 H403'b . . . 148.2(14) ? H402'b C402 H403'b . . . 138.1(18) ? C402 C403 C404 . . . 106.8(9) ? C402 C403 C402' . . . 23.6(10) ? C402 C403 C403' . . . 40.0(10) ? C402 C403 C405' . . . 99.1(9) ? C402 C403 H403a . . . 96.6(12) ? C402 C403 H403b . . . 125.9(15) ? C402 C403 H403'b . . . 49.1(10) ? C402 C403 H404'a . . . 151.9(11) ? C402 C403 H404'b . . . 151.9(11) ? C404 C403 C402' . . . 94.9(7) ? C404 C403 C403' . . . 76.2(8) ? C404 C403 C405' . . . 40.9(6) ? C404 C403 H403a . . . 114.1(13) ? C404 C403 H403b . . . 106.7(10) ? C404 C403 H403'b . . . 109.4(9) ? C404 C403 H404'a . . . 47.5(5) ? C404 C403 H404'b . . . 47.5(5) ? C402' C403 C403' . . . 50.2(8) ? C402' C403 C405' . . . 77.1(6) ? C402' C403 H403a . . . 120.2(10) ? C402' C403 H403b . . . 113.3(11) ? C402' C403 H403'b . . . 71.9(6) ? C402' C403 H404'a . . . 141.9(8) ? C402' C403 H404'b . . . 141.9(8) ? C403' C403 C405' . . . 92.6(7) ? C403' C403 H403a . . . 86.1(10) ? C403' C403 H403b . . . 163.4(13) ? C403' C403 H403'b . . . 41.6(5) ? C403' C403 H404'a . . . 113.1(11) ? C403' C403 H404'b . . . 113.0(11) ? C405' C403 H403a . . . 153.8(11) ? C405' C403 H403b . . . 80.4(7) ? C405' C403 H403'b . . . 134.2(6) ? C405' C403 H404'a . . . 69.3(5) ? C405' C403 H404'b . . . 69.3(5) ? H403a C403 H403b . . . 106.7(8) ? H403a C403 H403'b . . . 49.8(6) ? H403a C403 H404'a . . . 87.2(9) ? H403a C403 H404'b . . . 87.2(9) ? H403b C403 H403'b . . . 142.9(9) ? H403b C403 H404'a . . . 78.7(7) ? H403b C403 H404'b . . . 78.7(7) ? H403'b C403 H404'a . . . 121.1(10) ? H403'b C403 H404'b . . . 121.1(10) ? H404'a C403 H404'b . . . .00000 ? C403 C404 C405 . . . 106.9(7) ? C403 C404 C403' . . . 53.2(7) ? C403 C404 C405' . . . 95.2(9) ? C403 C404 H404a . . . 104.3(9) ? C403 C404 H404b . . . 110.4(9) ? C403 C404 H404'a . . . 64.6(6) ? C403 C404 H404'b . . . 64.6(6) ? C405 C404 C403' . . . 66.0(7) ? C405 C404 C405' . . . 69.4(8) ? C405 C404 H404a . . . 113.1(9) ? C405 C404 H404b . . . 115.5(9) ? C405 C404 H404'a . . . 171.4(7) ? C405 C404 H404'b . . . 171.4(7) ? C403' C404 C405' . . . 109.6(7) ? C403' C404 H404a . . . 90.4(7) ? C403' C404 H404b . . . 160.1(8) ? C403' C404 H404'a . . . 107.5(7) ? C403' C404 H404'b . . . 107.5(7) ? C405' C404 H404a . . . 158.0(7) ? C405' C404 H404b . . . 56.7(6) ? C405' C404 H404'a . . . 109.2(8) ? C405' C404 H404'b . . . 109.2(8) ? H404a C404 H404b . . . 106.0(5) ? H404a C404 H404'a . . . 71.4(5) ? H404a C404 H404'b . . . 71.4(5) ? H404b C404 H404'a . . . 68.6(5) ? H404b C404 H404'b . . . 68.6(5) ? H404'a C404 H404'b . . . .00000 ? O401 C405 C404 . . . 106.4(8) ? O401 C405 O401' . . . 71.0(8) ? O401 C405 C402' . . . 29.8(7) ? O401 C405 C403' . . . 51.3(7) ? O401 C405 C405' . . . 110.6(10) ? O401 C405 H405a . . . 110.5(12) ? O401 C405 H405b . . . 112.5(13) ? C404 C405 O401' . . . 77.0(7) ? C404 C405 C402' . . . 84.0(7) ? C404 C405 C403' . . . 59.2(6) ? C404 C405 C405' . . . 45.6(6) ? C404 C405 H405a . . . 109.8(11) ? C404 C405 H405b . . . 109.3(11) ? O401' C405 C402' . . . 45.5(6) ? O401' C405 C403' . . . 80.4(7) ? O401' C405 C405' . . . 44.8(5) ? O401' C405 H405a . . . 171.6(11) ? O401' C405 H405b . . . 64.0(9) ? C402' C405 C403' . . . 45.6(7) ? C402' C405 C405' . . . 80.9(8) ? C402' C405 H405a . . . 138.2(12) ? C402' C405 H405b . . . 103.1(12) ? C403' C405 C405' . . . 89.1(6) ? C403' C405 H405a . . . 107.1(12) ? C403' C405 H405b . . . 144.4(13) ? C405' C405 H405a . . . 137.1(11) ? C405' C405 H405b . . . 65.9(8) ? H405a C405 H405b . . . 108.4(10) ? O401 O401' C405 . . . 40.3(5) ? O401 O401' C402' . . . 32.4(7) ? O401 O401' C405' . . . 92.5(6) ? O401 O401' H402'a . . . 60.5(5) ? C405 O401' C402' . . . 69.2(7) ? C405 O401' C405' . . . 56.1(6) ? C405 O401' H402'a . . . 97.8(7) ? C402' O401' C405' . . . 109.1(7) ? C402' O401' H402'a . . . 28.7(6) ? C405' O401' H402'a . . . 126.6(9) ? O401 C402' C402 . . . 98(2) ? O401 C402' C403 . . . 101.9(9) ? O401 C402' C405 . . . 38.9(7) ? O401 C402' O401' . . . 97.6(12) ? O401 C402' C403' . . . 64.8(10) ? O401 C402' H402a . . . 162.5(17) ? O401 C402' H402'a . . . 121.3(17) ? O401 C402' H402'b . . . 110.9(15) ? C402 C402' C403 . . . 47.7(16) ? C402 C402' C405 . . . 97.6(15) ? C402 C402' O401' . . . 124(2) ? C402 C402' C403' . . . 38.9(14) ? C402 C402' H402a . . . 73(2) ? C402 C402' H402'a . . . 120(3) ? C402 C402' H402'b . . . 86.4(17) ? C403 C402' C405 . . . 73.7(5) ? C403 C402' O401' . . . 76.1(7) ? C403 C402' C403' . . . 45.7(7) ? C403 C402' H402a . . . 83.5(13) ? C403 C402' H402'a . . . 79.4(11) ? C403 C402' H402'b . . . 126.9(16) ? C405 C402' O401' . . . 65.3(7) ? C405 C402' C403' . . . 59.2(7) ? C405 C402' H402a . . . 155.1(13) ? C405 C402' H402'a . . . 89.8(9) ? C405 C402' H402'b . . . 149.7(16) ? O401' C402' C403' . . . 106.4(7) ? O401' C402' H402a . . . 100.0(13) ? O401' C402' H402'a . . . 24.7(5) ? O401' C402' H402'b . . . 135.6(13) ? C403' C402' H402a . . . 110.8(17) ? C403' C402' H402'a . . . 120.8(11) ? C403' C402' H402'b . . . 116.3(14) ? H402a C402' H402'a . . . 76.0(13) ? H402a C402' H402'b . . . 54.5(6) ? H402'a C402' H402'b . . . 114.0(13) ? O401 C403' C402 . . . 70.5(12) ? O401 C403' C403 . . . 117.2(10) ? O401 C403' C404 . . . 99.6(7) ? O401 C403' C405 . . . 48.4(6) ? O401 C403' C402' . . . 43.3(9) ? O401 C403' H402b . . . 93.6(8) ? O401 C403' H403'a . . . 73.4(9) ? O401 C403' H403'b . . . 138.9(11) ? C402 C403' C403 . . . 76.5(14) ? C402 C403' C404 . . . 114.7(16) ? C402 C403' C405 . . . 105.7(15) ? C402 C403' C402' . . . 30.9(13) ? C402 C403' H402b . . . 44.4(14) ? C402 C403' H403'a . . . 121.5(16) ? C402 C403' H403'b . . . 76.2(13) ? C403 C403' C404 . . . 50.6(6) ? C403 C403' C405 . . . 95.5(7) ? C403 C403' C402' . . . 84.2(11) ? C403 C403' H402b . . . 98.2(9) ? C403 C403' H403'a . . . 162.1(14) ? C403 C403' H403'b . . . 76.1(8) ? C404 C403' C405 . . . 54.8(6) ? C404 C403' C402' . . . 100.4(8) ? C404 C403' H402b . . . 148.8(9) ? C404 C403' H403'a . . . 115.5(10) ? C404 C403' H403'b . . . 116.1(9) ? C405 C403' C402' . . . 75.3(9) ? C405 C403' H402b . . . 141.4(10) ? C405 C403' H403'a . . . 80.9(9) ? C405 C403' H403'b . . . 170.8(9) ? C402' C403' H402b . . . 70.6(8) ? C402' C403' H403'a . . . 111.5(12) ? C402' C403' H403'b . . . 107.1(12) ? H402b C403' H403'a . . . 95.3(6) ? H402b C403' H403'b . . . 45.3(4) ? H403'a C403' H403'b . . . 105.9(8) ? C403 C405' C404 . . . 43.9(6) ? C403 C405' C405 . . . 82.5(6) ? C403 C405' O401' . . . 79.2(6) ? C403 C405' H404b . . . 73.9(6) ? C403 C405' H405b . . . 115.6(5) ? C403 C405' H405'a . . . 144.0(8) ? C403 C405' H405'b . . . 96.3(7) ? C404 C405' C405 . . . 64.9(7) ? C404 C405' O401' . . . 113.5(6) ? C404 C405' H404b . . . 49.5(5) ? C404 C405' H405b . . . 99.3(6) ? C404 C405' H405'a . . . 102.9(8) ? C404 C405' H405'b . . . 106.8(8) ? C405 C405' O401' . . . 79.0(7) ? C405 C405' H404b . . . 105.9(8) ? C405 C405' H405b . . . 36.1(5) ? C405 C405' H405'a . . . 67.7(6) ? C405 C405' H405'b . . . 169.0(9) ? O401' C405' H404b . . . 151.6(8) ? O401' C405' H405b . . . 73.3(5) ? O401' C405' H405'a . . . 112.6(8) ? O401' C405' H405'b . . . 111.5(8) ? H404b C405' H405b . . . 127.0(7) ? H404b C405' H405'a . . . 94.7(7) ? H404b C405' H405'b . . . 63.5(5) ? H405b C405' H405'a . . . 45.4(4) ? H405b C405' H405'b . . . 147.8(7) ? H405'a C405' H405'b . . . 109.1(6) ? Na O01 O01' . . . 78.9(6) ? Na O01' O01 . . . 74.3(6) ? C142 H142a C144' . . . 47.2(7) ? C142 H142a H144'a . . . 92.0(5) ? C144' H142a H144'a . . . 45.4(5) ? C142 H142b C144' . . . 54.0(8) ? C142 H142b H144'c . . . 9.2(4) ? C144' H142b H144'c . . . 50.9(6) ? C143 H143b C142' . . . 98.3(13) ? C143 H143b H142'c . . . 159.7(4) ? C142' H143b H142'c . . . 82.2(12) ? C143 H143c C143' . . . 80.2(10) ? C143 H143c H143'b . . . 162.1(4) ? C143' H143c H143'b . . . 85.8(8) ? C144 H144c H144'b . . . 89.3(6) ? C143 H142'c C142' . . . 57.5(10) ? C143 H142'c H143b . . . 12.7(3) ? C142' H142'c H143b . . . 56.0(10) ? C143 H143'b C143' . . . 64.3(9) ? C143 H143'b H143c . . . 13.7(3) ? C143' H143'b H143c . . . 74.8(8) ? C142 H144'a C144' . . . 47.2(9) ? C142 H144'a H142a . . . 45.1(3) ? C144' H144'a H142a . . . 91.7(8) ? C144 H144'b C144' . . . 86.3(8) ? C144 H144'b H144c . . . 43.6(4) ? C144' H144'b H144c . . . 129.3(8) ? C142 H144'c C144' . . . 73.1(11) ? C142 H144'c H142b . . . 164.9(7) ? C144' H144'c H142b . . . 111.7(6) ? C442 H442b C444' . . . 85.3(7) ? C442 H442b H444'c . . . 125.6(5) ? C444' H442b H444'c . . . 52.8(5) ? C442 H442c C442' . . . 77.5(7) ? C442 H442c H442'b . . . 116.5(5) ? C442' H442c H442'b . . . 48.8(4) ? C443 H443b C442' . . . 77.5(6) ? C443 H443b H442'c . . . 114.4(5) ? C442' H443b H442'c . . . 38.9(4) ? C443 H443c C443' . . . 76.3(7) ? C443 H443c H443'b . . . 112.9(5) ? C443' H443c H443'b . . . 37.4(4) ? C444 H444b C443' . . . 73.6(7) ? C444 H444b H443'c . . . 116.3(5) ? C443' H444b H443'c . . . 45.0(5) ? C444 H444c C444' . . . 83.4(7) ? C444 H444c H444'b . . . 123.6(5) ? C444' H444c H444'b . . . 41.4(4) ? C442 H442'b C442' . . . 74.1(7) ? C442 H442'b H442c . . . 42.0(4) ? C442' H442'b H442c . . . 106.6(6) ? C443 H442'c C442' . . . 77.1(7) ? C443 H442'c H443b . . . 39.2(4) ? C442' H442'c H443b . . . 114.3(5) ? C443 H443'b C443' . . . 76.1(7) ? C443 H443'b H443c . . . 37.2(3) ? C443' H443'b H443c . . . 112.4(7) ? C444 H443'c C443' . . . 75.3(8) ? C444 H443'c H444b . . . 51.5(5) ? C443' H443'c H444b . . . 124.5(6) ? C444' H444'b H444c . . . 105.6(6) ? C444' H444'c H442b . . . 89.3(7) ? C202 H202a C202' . . . 67.0(11) ? C202 H202a C203' . . . 37.1(9) ? C202 H202a H202'a . . . 134.9(5) ? C202' H202a C203' . . . 94.7(11) ? C202' H202a H202'a . . . 75.4(9) ? C203' H202a H202'a . . . 170.2(6) ? C202 H202b C202' . . . 50.8(9) ? C202 H202b C203' . . . 42.3(9) ? C202 H202b H203'b . . . 97.4(7) ? C202' H202b C203' . . . 77.7(9) ? C202' H202b H203'b . . . 143.1(5) ? C203' H202b H203'b . . . 65.5(8) ? C203 H203a C204' . . . 27.4(11) ? C203 H203b C204' . . . 18.7(11) ? C203 H203b H204'b . . . 61.2(10) ? C204' H203b H204'b . . . 46.8(5) ? C205 H205a C205' . . . 17.5(9) ? C205 H205a H205'a . . . 57.1(6) ? C205' H205a H205'a . . . 42.7(6) ? C205 H205b C205' . . . 25.9(9) ? C205 H205b H205'b . . . 70.4(5) ? C205' H205b H205'b . . . 44.6(7) ? C202' H202'a H202a . . . 46.1(6) ? C202 H203'b C203' . . . 33.3(8) ? C202 H203'b H202b . . . 47.0(4) ? C203' H203'b H202b . . . 70.3(9) ? C203 H204'a C204 . . . 74.5(7) ? C203 H204'a C204' . . . 7.9(9) ? C204 H204'a C204' . . . 66.6(7) ? C203 H204'b C204' . . . 32.7(15) ? C203 H204'b H203b . . . 66.6(14) ? C204' H204'b H203b . . . 96.0(6) ? C204 H205'a C205 . . . 85.9(7) ? C204 H205'a C205' . . . 66.6(9) ? C204 H205'a H205a . . . 144.9(4) ? C205 H205'a C205' . . . 34.3(11) ? C205 H205'a H205a . . . 76.2(6) ? C205' H205'a H205a . . . 108.0(9) ? C205 H205'b C205' . . . 32.6(10) ? C205 H205'b H205b . . . 90.0(5) ? C205' H205'b H205b . . . 122.5(8) ? C302 H302b C303' . . . 78.0(7) ? C303 H303b C303' . . . 83.6(11) ? C303 H303b H303'a . . . 136.0(6) ? C303' H303b H303'a . . . 125.5(7) ? C305 H305b C304' . . . 89.9(8) ? C303 H303'a C303' . . . 69.4(9) ? C303 H303'a H303b . . . 36.4(5) ? C303' H303'a H303b . . . 44.3(6) ? C402 H402a C402' . . . 47.7(13) ? C402 H402a H402'b . . . 80.2(9) ? C402' H402a H402'b . . . 67.1(8) ? C402 H402b C403' . . . 49.1(12) ? C402 H402b H403'b . . . 84.8(10) ? C403' H402b H403'b . . . 51.8(5) ? C404 H404b C405' . . . 73.8(6) ? C405 H405b C405' . . . 78.0(7) ? C402 H402'a O401' . . . 128.6(8) ? C402 H402'a C402' . . . 27.8(13) ? O401' H402'a C402' . . . 126.6(10) ? C402 H402'b C402' . . . 40.0(14) ? C402 H402'b H402a . . . 55.2(11) ? C402' H402'b H402a . . . 58.5(11) ? O401 H403'a C403' . . . 66.4(8) ? C402 H403'b C403 . . . 64.8(10) ? C402 H403'b C403' . . . 50.3(10) ? C402 H403'b H402b . . . 46.9(8) ? C403 H403'b C403' . . . 62.2(6) ? C403 H403'b H402b . . . 109.8(5) ? C403' H403'b H402b . . . 82.9(7) ? C403 H404'a C404 . . . 67.9(5) ? C403 H404'b C404 . . . 67.9(5) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Na C21 3.440(4) . . ? Na C26 3.693(4) . . ? Na C31 3.367(3) . . ? Na C36 3.639(4) . . ? Na C102 3.236(7) . . ? Na C105 3.339(7) . . ? Na C202 3.400(10) . . ? Na C205 3.409(7) . . ? Na C202' 3.110(11) . . ? Na C205' 3.407(13) . . ? Na H21 2.81(4) . . ? Na H31 2.76(4) . . ? Na H102a 3.5050(14) . . ? Na H102b 3.1498(15) . . ? Na H105b 3.4118(17) . . ? Na H202b 3.2870(17) . . ? Na H205a 3.5982(14) . . ? Na H205b 3.4620(15) . . ? Na H202'b 2.9219(17) . . ? Na H205'b 3.4484(15) . . ? O11 C12 2.418(4) . . ? O11 C16 2.375(5) . . ? O11 S1 3.082(3) . . ? O11 O21 2.748(3) . . ? O11 S2 3.000(3) . . ? O11 O41 2.580(3) . . ? O11 H21 2.05(4) . . ? C11 C13 2.419(5) . . ? C11 C14 2.834(5) . . ? C11 C15 2.426(5) . . ? C11 S1 2.780(4) . . ? C11 S2 2.776(4) . . ? C11 H11 1.79(4) . . ? C12 C14 2.448(6) . . ? C12 C15 2.782(6) . . ? C12 C16 2.412(5) . . ? C12 C42 2.802(5) . . ? C12 H11 2.53(3) . . ? C12 H13 2.043(3) . . ? C13 C141 2.564(6) . . ? C13 C142' 2.828(11) . . ? C13 C15 2.378(6) . . ? C13 C16 2.764(5) . . ? C13 S1 2.746(4) . . ? C13 H142'c 2.646(3) . . ? C14 C142 2.545(8) . . ? C14 C143 2.473(8) . . ? C14 C144 2.663(9) . . ? C14 C142' 2.673(12) . . ? C14 C143' 2.442(11) . . ? C14 C144' 2.383(11) . . ? C14 C16 2.433(5) . . ? C14 H13 2.037(5) . . ? C14 H143b 2.694(4) . . ? C14 H143c 2.607(4) . . ? C14 H143'b 2.643(4) . . ? C14 H143'c 2.570(5) . . ? C14 H144'b 2.604(4) . . ? C14 H144'c 2.553(4) . . ? C14 H15 2.037(5) . . ? C141 C15 2.560(5) . . ? C141 H142a 2.136(5) . . ? C141 H142b 2.133(6) . . ? C141 H142c 2.129(5) . . ? C141 H143a 1.930(4) . . ? C141 H143b 1.923(5) . . ? C141 H143c 1.925(5) . . ? C141 H144a 2.190(5) . . ? C141 H144b 2.187(5) . . ? C141 H144c 2.188(5) . . ? C141 H142'a 2.280(4) . . ? C141 H142'b 2.276(5) . . ? C141 H142'c 2.275(5) . . ? C141 H143'a 2.098(5) . . ? C141 H143'b 2.092(5) . . ? C141 H143'c 2.096(5) . . ? C141 H144'a 1.848(5) . . ? C141 H144'b 1.848(6) . . ? C141 H144'c 1.843(6) . . ? C142 C143 2.470(12) . . ? C142 C144 2.527(13) . . ? C142 C142' 2.063(18) . . ? C142 H143a 2.670(8) . . ? C142 H143b 2.633(8) . . ? C142 H144a 2.688(9) . . ? C142 H142'a 2.261(8) . . ? C142 H142'b 1.840(8) . . ? C142 H144'b 1.826(8) . . ? C143 C144 2.494(12) . . ? C143 C144' 2.388(13) . . ? C143 H142a 2.674(8) . . ? C143 H144a 2.676(9) . . ? C143 H144b 2.687(9) . . ? C143 H142'a 1.586(8) . . ? C143 H142'b 2.275(9) . . ? C143 H143'a 1.531(9) . . ? C143 H143'c 2.169(9) . . ? C143 H144'a 2.484(8) . . ? C144 C15 2.899(8) . . ? C144 C303 2.960(15) . '3 566' ? C144 C304 2.575(17) . '3 566' ? C144 H142a 2.678(9) . . ? C144 H142b 2.653(9) . . ? C144 H143a 2.552(8) . . ? C144 H143'a 1.979(8) . . ? C144 H143'c 1.814(9) . . ? C144 H144'a 1.857(9) . . ? C144 H144'c 2.534(9) . . ? C144 H15 2.446(7) . . ? C144 H303a 2.675(9) . '3 566' ? C144 H304a 2.268(9) . '3 566' ? C144 H304b 2.271(9) . '3 566' ? C142' C143' 2.41(2) . . ? C142' C144' 2.501(19) . . ? C142' H13 2.329(12) . . ? C142' H142a 2.329(16) . . ? C142' H142c 1.900(15) . . ? C142' H143a 1.703(14) . . ? C142' H143c 2.100(14) . . ? C142' H143'b 2.383(14) . . ? C142' H144'a 2.596(16) . . ? C142' H144'c 2.609(15) . . ? C143' C144' 2.548(16) . . ? C143' O401' 2.967(14) . '3 566' ? C143' H143a 1.563(11) . . ? C143' H143b 2.076(13) . . ? C143' H144a 2.245(11) . . ? C143' H144b 1.691(12) . . ? C143' H142'c 2.575(13) . . ? C144' H142c 1.916(14) . . ? C144' H143a 2.534(10) . . ? C144' H144a 1.830(13) . . ? C144' H144b 2.496(14) . . ? C144' H144c 1.731(13) . . ? C144' H142'a 2.681(11) . . ? C144' H142'b 2.631(12) . . ? C15 S2 2.731(4) . . ? C16 C22 2.809(5) . . ? C16 H15 2.040(4) . . ? S1 O41 3.025(2) . . ? S1 C41 2.772(3) . . ? S1 C43 2.741(4) . . ? S1 H11 2.80(4) . . ? O21 C22 2.422(4) . . ? O21 C26 2.380(4) . . ? O21 S2 3.042(3) . . ? O21 S3 3.000(3) . . ? C21 C23 2.422(5) . . ? C21 C24 2.834(5) . . ? C21 C25 2.417(5) . . ? C21 S2 2.766(3) . . ? C21 S3 2.775(3) . . ? C21 H21 1.76(5) . . ? C22 C24 2.431(6) . . ? C22 C25 2.760(5) . . ? C22 C26 2.404(4) . . ? C22 H21 2.41(5) . . ? C22 H23 2.207(4) . . ? C23 C241 2.549(6) . . ? C23 C25 2.365(5) . . ? C23 C26 2.761(4) . . ? C23 S2 2.758(4) . . ? C24 C242 2.477(10) . . ? C24 C243 2.570(8) . . ? C24 C244 2.513(6) . . ? C24 C26 2.434(5) . . ? C24 H23 2.211(3) . . ? C24 H242b 2.668(4) . . ? C24 H242c 2.624(4) . . ? C24 H244b 2.670(3) . . ? C24 H25 2.210(3) . . ? C241 C25 2.568(6) . . ? C241 H242a 2.023(5) . . ? C241 H242b 2.026(4) . . ? C241 H242c 2.024(5) . . ? C241 H243a 2.065(5) . . ? C241 H243b 2.062(5) . . ? C241 H243c 2.068(4) . . ? C241 H244a 2.063(4) . . ? C241 H244b 2.064(4) . . ? C241 H244c 2.060(4) . . ? C242 C243 2.452(11) . . ? C242 C244 2.514(9) . . ? C242 H243a 2.628(8) . . ? C242 H243c 2.608(8) . . ? C243 C244 2.454(8) . . ? C243 C25 2.891(8) . . ? C243 H242a 2.623(8) . . ? C243 H242b 2.606(7) . . ? C243 H244a 2.636(6) . . ? C243 H244c 2.604(6) . . ? C243 H25 2.448(6) . . ? C244 H242a 2.666(6) . . ? C244 H243a 2.616(6) . . ? C244 H243b 2.627(6) . . ? C25 S3 2.755(4) . . ? C26 C36 2.760(4) . . ? C26 H25 2.213(4) . . ? S2 H21 2.59(4) . . ? O31 C32 2.418(4) . . ? O31 C36 2.384(4) . . ? O31 S3 3.014(3) . . ? O31 O41 2.546(3) . . ? O31 S4 3.056(2) . . ? C31 C33 2.429(4) . . ? C31 C34 2.854(5) . . ? C31 C35 2.424(5) . . ? C31 S3 2.788(3) . . ? C31 S4 2.770(3) . . ? C31 H31 1.83(4) . . ? C32 C34 2.438(5) . . ? C32 C35 2.765(5) . . ? C32 C36 2.411(4) . . ? C32 C46 2.832(4) . . ? C32 H31 2.56(4) . . ? C32 H33 2.026(3) . . ? C33 C341 2.568(6) . . ? C33 C344 2.852(7) . . ? C33 C35 2.380(5) . . ? C33 C36 2.766(4) . . ? C33 S4 2.746(4) . . ? C34 C342 2.506(7) . . ? C34 C343 2.485(7) . . ? C34 C344 2.508(6) . . ? C34 C36 2.440(4) . . ? C34 H33 2.037(3) . . ? C34 H342b 2.692(3) . . ? C34 H342c 2.679(3) . . ? C34 H343b 2.681(4) . . ? C34 H343c 2.653(4) . . ? C34 H344c 2.664(3) . . ? C34 H35 2.046(3) . . ? C341 C35 2.545(5) . . ? C341 H342a 2.061(4) . . ? C341 H342b 2.063(3) . . ? C341 H342c 2.060(4) . . ? C341 H343a 2.054(4) . . ? C341 H343b 2.054(4) . . ? C341 H343c 2.050(4) . . ? C341 H344a 2.017(4) . . ? C341 H344b 2.022(4) . . ? C341 H344c 2.029(4) . . ? C341 H35 2.684(4) . . ? C342 C343 2.501(7) . . ? C342 C344 2.460(7) . . ? C342 H343a 2.683(5) . . ? C342 H343b 2.650(5) . . ? C342 H344a 2.572(5) . . ? C342 H344c 2.639(5) . . ? C343 C344 2.487(8) . . ? C343 H342a 2.676(5) . . ? C343 H342c 2.682(4) . . ? C343 H344a 2.666(5) . . ? C343 H344b 2.642(5) . . ? C344 H33 2.470(6) . . ? C344 H342a 2.611(6) . . ? C344 H342b 2.621(5) . . ? C344 H343a 2.640(6) . . ? C35 S3 2.740(3) . . ? C36 H35 2.019(4) . . ? O41 C42 2.399(3) . . ? O41 C46 2.400(4) . . ? O41 S4 3.052(3) . . ? O41 O01 2.771(7) . '3 567' ? O41 O01' 2.789(7) . '3 567' ? O41 H11 1.96(4) . . ? O41 H31 1.76(4) . . ? C41 C43 2.450(4) . . ? C41 C44 2.876(4) . . ? C41 C45 2.443(5) . . ? C41 S4 2.776(3) . . ? C42 C44 2.441(5) . . ? C42 C45 2.761(5) . . ? C42 C46 2.404(5) . . ? C42 H43 2.033(3) . . ? C43 C441 2.561(5) . . ? C43 C443' 2.808(10) . . ? C43 C45 2.371(5) . . ? C43 C46 2.768(4) . . ? C43 H443'b 2.622(3) . . ? C44 C442 2.653(9) . . ? C44 C443 2.577(8) . . ? C44 C444 2.545(8) . . ? C44 C442' 2.400(11) . . ? C44 C443' 2.498(9) . . ? C44 C444' 2.441(10) . . ? C44 C46 2.449(4) . . ? C44 H43 2.035(3) . . ? C44 H442'b 2.598(4) . . ? C44 H442'c 2.552(4) . . ? C44 H443'b 2.653(3) . . ? C44 H443'c 2.684(3) . . ? C44 H444'b 2.640(4) . . ? C44 H444'c 2.609(4) . . ? C44 H45 2.037(3) . . ? C441 C45 2.577(5) . . ? C441 H43 2.699(4) . . ? C441 H442a 2.095(4) . . ? C441 H442b 2.092(4) . . ? C441 H442c 2.095(4) . . ? C441 H443a 2.109(4) . . ? C441 H443b 2.110(4) . . ? C441 H443c 2.114(4) . . ? C441 H444a 2.069(4) . . ? C441 H444b 2.074(4) . . ? C441 H444c 2.067(4) . . ? C441 H442'a 2.002(4) . . ? C441 H442'b 1.999(4) . . ? C441 H442'c 2.006(4) . . ? C441 H443'a 2.026(3) . . ? C441 H443'b 2.031(4) . . ? C441 H443'c 2.028(4) . . ? C441 H444'a 2.112(4) . . ? C441 H444'b 2.115(4) . . ? C441 H444'c 2.111(4) . . ? C442 C443 2.469(12) . . ? C442 C444 2.493(12) . . ? C442 C443' 2.783(13) . . ? C442 H443a 2.553(8) . . ? C442 H443b 2.686(9) . . ? C442 H444a 2.582(8) . . ? C442 H442'a 1.538(9) . . ? C442 H442'c 2.301(9) . . ? C442 H444'a 1.608(9) . . ? C442 H444'b 2.437(9) . . ? C442 H444'c 1.515(9) . . ? C442 H45 2.628(7) . . ? C443 C444 2.484(13) . . ? C443 H442a 2.599(9) . . ? C443 H442c 2.667(8) . . ? C443 H444a 2.653(9) . . ? C443 H444b 2.653(9) . . ? C443 H442'a 1.672(9) . . ? C443 H442'b 2.431(8) . . ? C443 H443'a 1.766(9) . . ? C443 H443'c 2.486(9) . . ? C444 C442' 2.841(13) . . ? C444 H442a 2.637(9) . . ? C444 H443a 2.670(9) . . ? C444 H443c 2.661(9) . . ? C444 H443'a 1.561(8) . . ? C444 H443'b 2.170(9) . . ? C444 H444'a 1.853(9) . . ? C444 H444'b 1.551(8) . . ? C444 H444'c 2.541(8) . . ? C442' C443' 2.493(14) . . ? C442' C444' 2.476(16) . . ? C442' C45 2.971(10) . . ? C442' H442a 1.782(10) . . ? C442' H442b 2.256(10) . . ? C442' H443a 1.822(8) . . ? C442' H443c 2.393(10) . . ? C442' H444'c 2.657(10) . . ? C442' H303'b 2.344(11) . . ? C443' C444' 2.520(14) . . ? C443' H142'a 2.622(9) . '3 466' ? C443' H43 2.407(10) . . ? C443' H443a 1.830(11) . . ? C443' H443b 2.437(11) . . ? C443' H444a 1.621(10) . . ? C443' H444c 2.200(11) . . ? C443' H442'a 2.646(11) . . ? C444' C45 2.978(9) . . ? C444' H442a 1.916(12) . . ? C444' H442c 2.339(11) . . ? C444' H444a 1.945(9) . . ? C444' H444b 2.506(9) . . ? C444' H442'b 2.558(11) . . ? C444' H443'c 2.623(9) . . ? C45 S4 2.736(3) . . ? C45 H442'b 2.699(4) . . ? C45 H444'c 2.660(3) . . ? C46 H45 2.033(3) . . ? S4 H31 2.80(4) . . ? S4 H45 2.7990(9) . . ? O101 C103 2.282(8) . . ? O101 C104 2.328(7) . . ? O101 H102a 1.951(3) . . ? O101 H102b 1.962(4) . . ? O101 H105a 1.917(4) . . ? O101 H105b 1.928(3) . . ? C102 C104 2.301(11) . . ? C102 C105 2.264(11) . . ? C102 H103a 1.856(8) . . ? C102 H103b 1.932(8) . . ? C103 C105 2.369(9) . . ? C103 H102a 1.876(8) . . ? C103 H102b 1.894(8) . . ? C103 H104a 2.052(8) . . ? C103 H104b 2.069(8) . . ? C104 H103a 2.023(6) . . ? C104 H103b 2.031(7) . . ? C104 H105a 2.040(6) . . ? C104 H105b 2.048(6) . . ? C105 H104a 2.057(6) . . ? C105 H104b 2.072(7) . . ? O201 C203 2.272(15) . . ? O201 C204 2.467(8) . . ? O201 C203' 2.167(12) . . ? O201 C204' 2.385(12) . . ? O201 H202a 1.959(4) . . ? O201 H202b 1.957(3) . . ? O201 H205a 1.922(3) . . ? O201 H205b 1.931(4) . . ? O201 H202'a 2.147(4) . . ? O201 H202'b 2.139(4) . . ? O201 H203'b 2.467(3) . . ? O201 H205'a 1.778(3) . . ? O201 H205'b 1.780(4) . . ? C202 C204 2.312(12) . . ? C202 C205 2.285(12) . . ? C202 H203a 2.042(10) . . ? C202 H203b 2.006(12) . . ? C202 H204a 2.611(11) . . ? C202 H202'a 1.768(14) . . ? C202 H202'b 1.837(10) . . ? C202 H203'a 1.691(10) . . ? C202 H204'a 2.124(11) . . ? C202 H204'b 2.181(10) . . ? C202 H205'a 2.377(10) . . ? C202 H205'b 2.460(10) . . ? C203 C205 2.302(17) . . ? C203 C202' 2.32(2) . . ? C203 H202a 2.057(18) . . ? C203 H202b 1.965(14) . . ? C203 H204a 2.23(2) . . ? C203 H204b 2.222(15) . . ? C203 H205b 2.508(15) . . ? C203 H203'a 2.033(16) . . ? C203 H203'b 1.710(15) . . ? C203 H205'a 2.475(17) . . ? C203 H205'b 2.215(15) . . ? C204 C202' 2.944(14) . . ? C204 C203' 2.519(18) . . ? C204 H202a 2.635(8) . . ? C204 H203a 2.132(8) . . ? C204 H203b 2.136(8) . . ? C204 H205a 1.941(8) . . ? C204 H205b 1.955(8) . . ? C204 H204'b 1.838(8) . . ? C204 H205'b 1.782(8) . . ? C205 C202' 2.674(14) . . ? C205 C203' 2.848(16) . . ? C205 C204' 2.204(14) . . ? C205 H203b 2.622(8) . . ? C205 H204a 2.078(8) . . ? C205 H204b 2.034(8) . . ? C205 H204'a 2.630(8) . . ? C202' C204' 2.403(16) . . ? C202' C205' 2.300(18) . . ? C202' H203'a 2.002(11) . . ? C202' H203'b 1.959(11) . . ? C202' H205'a 2.613(11) . . ? C203' C205' 2.35(2) . . ? C203' H203a 1.557(16) . . ? C203' H203b 1.88(2) . . ? C203' H202'a 2.085(17) . . ? C203' H202'b 2.164(17) . . ? C203' H204'a 1.949(14) . . ? C203' H204'b 1.93(2) . . ? C204' H202a 2.028(11) . . ? C204' H202b 2.288(9) . . ? C204' H204a 1.769(9) . . ? C204' H204b 1.899(10) . . ? C204' H205b 2.522(12) . . ? C204' H203'a 2.128(10) . . ? C204' H203'b 2.115(8) . . ? C204' H205'a 2.248(12) . . ? C204' H205'b 2.246(12) . . ? C205' H202a 2.343(14) . . ? C205' H202b 2.651(12) . . ? C205' H203b 2.216(14) . . ? C205' H204a 1.910(13) . . ? C205' H204b 1.969(13) . . ? C205' H202'a 2.667(15) . . ? C205' H204'a 2.250(14) . . ? C205' H204'b 2.350(14) . . ? O301 C303 2.375(12) . . ? O301 C304 2.291(14) . . ? O301 C303' 2.433(12) . . ? O301 C304' 2.359(12) . . ? O301 O01' 2.905(9) . '2 546' ? O301 H302a 2.043(5) . . ? O301 H302b 2.046(5) . . ? O301 H305a 2.036(5) . . ? O301 H305b 2.032(5) . . ? C302 C304 2.356(13) . . ? C302 C305 2.303(9) . . ? C302 C304' 2.328(13) . . ? C302 H303a 1.940(8) . . ? C302 H303b 1.964(7) . . ? C302 H303'a 2.114(8) . . ? C302 H303'b 2.128(8) . . ? C303 C305 2.281(12) . . ? C303 H144b 2.377(12) . '3 566' ? C303 H302a 1.921(10) . . ? C303 H302b 1.946(12) . . ? C303 H304a 2.108(11) . . ? C303 H304b 2.132(10) . . ? C303 H305b 2.674(11) . . ? C303 H303'b 2.139(13) . . ? C303 H304'a 2.191(10) . . ? C304 C303' 2.171(17) . . ? C304 H144a 2.421(13) . '3 566' ? C304 H144b 2.411(14) . '3 566' ? C304 H144c 2.456(14) . '3 566' ? C304 H303a 2.145(12) . . ? C304 H303b 2.136(13) . . ? C304 H305a 1.892(14) . . ? C304 H305b 1.890(14) . . ? C304 H303'a 2.333(13) . . ? C304 H304'a 1.616(13) . . ? C304 H304'b 2.515(14) . . ? C305 C303' 2.362(12) . . ? C305 H304a 1.916(7) . . ? C305 H304b 1.931(7) . . ? C305 H304'a 2.067(6) . . ? C305 H304'b 2.081(7) . . ? C303' O401 2.659(13) . . ? C303' H442'c 2.538(13) . . ? C303' H302a 2.359(12) . . ? C303' H303a 2.065(14) . . ? C303' H304b 2.495(10) . . ? C303' H305b 2.299(11) . . ? C303' H304'a 1.966(10) . . ? C303' H304'b 1.938(13) . . ? C304' O401 2.932(13) . . ? C304' H302b 2.456(11) . . ? C304' H303b 1.770(12) . . ? C304' H304a 2.527(14) . . ? C304' H304b 1.632(13) . . ? C304' H305a 2.360(11) . . ? C304' H303'a 1.950(12) . . ? C304' H303'b 1.980(11) . . ? O401 C403 2.280(11) . . ? O401 C404 2.262(10) . . ? O401 C405' 2.366(11) . . ? O401 H303b 2.485(8) . . ? O401 H303'a 2.377(8) . . ? O401 H303'b 2.350(8) . . ? O401 H402a 1.902(8) . . ? O401 H402b 1.898(8) . . ? O401 H405a 1.863(8) . . ? O401 H405b 1.876(9) . . ? O401 H402'a 1.657(11) . . ? O401 H402'b 1.644(8) . . ? O401 H403'b 2.197(8) . . ? O401 H405'a 2.622(9) . . ? C402 C404 2.177(16) . . ? C402 C405 2.164(18) . . ? C402 O401' 2.00(2) . . ? C402 C405' 2.50(2) . . ? C402 H403a 1.794(14) . . ? C402 H403b 2.183(18) . . ? C402 H404a 2.693(15) . . ? C402 H403'a 1.66(2) . . ? C402 H404'a 2.597(15) . . ? C402 H404'b 2.597(15) . . ? C403 C405 2.255(13) . . ? C403 O401' 2.055(14) . . ? C403 H402a 1.952(12) . . ? C403 H402b 1.947(11) . . ? C403 H404a 1.796(13) . . ? C403 H404b 1.839(10) . . ? C403 H402'a 1.885(12) . . ? C403 H402'b 2.543(11) . . ? C403 H403'a 2.245(11) . . ? C403 H405'a 2.659(9) . . ? C403 H405'b 2.154(11) . . ? C404 O401' 2.128(10) . . ? C404 C402' 2.324(11) . . ? C404 H403a 1.855(7) . . ? C404 H403b 1.838(8) . . ? C404 H405a 2.062(8) . . ? C404 H405b 2.047(8) . . ? C404 H402'a 2.338(6) . . ? C404 H403'a 2.188(7) . . ? C404 H403'b 2.225(7) . . ? C404 H405'a 1.692(8) . . ? C404 H405'b 1.737(9) . . ? C405 H304'a 2.684(11) . . ? C405 H404a 2.119(12) . . ? C405 H404b 2.118(11) . . ? C405 H402'a 2.108(14) . . ? C405 H403'a 1.816(14) . . ? C405 H403'b 2.689(11) . . ? C405 H404'a 2.534(10) . . ? C405 H404'b 2.534(10) . . ? C405 H405'a 1.501(13) . . ? C405 H405'b 2.519(13) . . ? O401' C403' 2.308(12) . . ? O401' H143'a 2.557(7) . '3 566' ? O401' H402a 1.846(6) . . ? O401' H403b 2.156(8) . . ? O401' H404b 2.315(7) . . ? O401' H405b 1.683(8) . . ? O401' H402'b 2.264(6) . . ? O401' H405'a 1.919(7) . . ? O401' H405'b 1.908(6) . . ? C402' C405' 2.285(12) . . ? C402' H303'a 2.687(18) . . ? C402' H402b 1.549(17) . . ? C402' H403a 2.437(17) . . ? C402' H403b 2.419(16) . . ? C402' H405b 2.328(14) . . ? C402' H403'a 1.976(14) . . ? C402' H403'b 1.955(17) . . ? C403' C405' 2.305(10) . . ? C403' H402a 1.930(13) . . ? C403' H403a 1.561(11) . . ? C403' H403b 2.304(9) . . ? C403' H404a 1.889(11) . . ? C403' H404b 2.520(8) . . ? C403' H405a 2.191(11) . . ? C403' H405b 2.539(10) . . ? C403' H402'a 2.012(11) . . ? C403' H402'b 2.044(13) . . ? C403' H404'a 2.139(10) . . ? C403' H404'b 2.139(10) . . ? C405' H403a 2.691(8) . . ? C405' H403b 1.937(8) . . ? C405' H404a 2.153(8) . . ? C405' H405a 2.374(8) . . ? C405' H402'a 1.895(7) . . ? C405' H404'a 1.812(8) . . ? C405' H404'b 1.812(8) . . ? O01 O01 2.078(10) . '3 567' ? O01 O01' 2.865(10) . '3 567' ? O01' H102b 2.499(5) . . ? H11 H21 2.37(6) . . ? H13 H143b 2.3791(5) . . ? H13 H142'b 2.1570(2) . . ? H13 H142'c 2.0316(4) . . ? H142a H142b 1.5512(2) . . ? H142a H142c 1.5513(2) . . ? H142a H142'a 2.1208(3) . . ? H142a H142'b 2.2368(3) . . ? H142a H144'b 2.1291(3) . . ? H142a H144'c 1.3066(2) . . ? H142b H142c 1.55133(19) . . ? H142b H144'a 1.7472(3) . . ? H142b H144'b 1.5171(2) . . ? H142c H142'a 2.2109(3) . . ? H142c H142'b 1.1990(2) . . ? H142c H144'a 2.2168(3) . . ? H142c H144'c 1.27042(15) . . ? H143a H143b 1.5508(2) . . ? H143a H143c 1.55129(16) . . ? H143a H144a 2.3871(3) . . ? H143a H142'a 1.44901(19) . . ? H143a H142'c 2.1076(3) . . ? H143a H143'a 1.25055(19) . . ? H143a H143'b 1.81832(18) . . ? H143a H144'a 2.2650(4) . . ? H143b H143c 1.5513(2) . . ? H143b H142'a 1.29882(13) . . ? H143b H142'b 1.72095(17) . . ? H143b H143'b 1.8237(3) . . ? H143c H142'c 1.9930(3) . . ? H143c H143'a 1.46410(19) . . ? H143c H143'c 1.6892(2) . . ? H144a H144b 1.55134(16) . . ? H144a H144c 1.5513(2) . . ? H144a H143'a 1.8986(3) . . ? H144a H143'c 2.3684(3) . . ? H144a H144'a 1.5794(2) . . ? H144a H144'b 1.7547(3) . . ? H144a H203'a 2.2508(4) . '2 556' ? H144a H304a 2.1765(3) . '3 566' ? H144a H304b 1.8744(2) . '3 566' ? H144b H144c 1.5513(2) . . ? H144b H143'a 1.83232(18) . . ? H144b H143'c 1.1465(2) . . ? H144b H144'b 2.2470(2) . . ? H144b H15 2.3927(5) . . ? H144b H303a 2.1331(3) . '3 566' ? H144b H304b 2.0897(3) . '3 566' ? H144c H144'a 2.1929(3) . . ? H144c H15 2.0931(3) . . ? H144c H303a 2.3966(4) . '3 566' ? H144c H304a 1.8795(2) . '3 566' ? H142'a H142'b 1.5513(3) . . ? H142'a H142'c 1.5514(2) . . ? H142'a H443'a 2.1180(2) . '3 466' ? H142'b H142'c 1.5514(2) . . ? H142'b H144'c 2.3208(3) . . ? H142'c H143'b 2.2325(3) . . ? H143'a H143'b 1.5510(2) . . ? H143'a H143'c 1.55118(19) . . ? H143'b H143'c 1.55134(18) . . ? H143'b H402b 2.3943(3) . . ? H144'a H144'b 1.55118(18) . . ? H144'a H144'c 1.5512(3) . . ? H144'b H144'c 1.5514(2) . . ? H23 H244b 2.1764(3) . . ? H242a H242b 1.5511(3) . . ? H242a H242c 1.55121(16) . . ? H242b H242c 1.55130(16) . . ? H242b H243c 2.3973(4) . . ? H243a H243b 1.55141(16) . . ? H243a H243c 1.5513(3) . . ? H243b H243c 1.55140(16) . . ? H243b H25 2.3028(4) . . ? H243c H25 2.0727(3) . . ? H244a H244b 1.55130(16) . . ? H244a H244c 1.55111(16) . . ? H244b H244c 1.5515(3) . . ? H33 H344b 2.2973(4) . . ? H33 H344c 2.1878(2) . . ? H342a H342b 1.5514(3) . . ? H342a H342c 1.5512(2) . . ? H342a H344a 2.3594(3) . . ? H342b H342c 1.55125(19) . . ? H342c H35 2.3869(4) . . ? H343a H343b 1.5514(2) . . ? H343a H343c 1.55136(18) . . ? H343b H343c 1.5513(2) . . ? H343b H35 2.3274(4) . . ? H344a H344b 1.55305(18) . . ? H344a H344c 1.5530(2) . . ? H344b H344c 1.5512(2) . . ? H43 H444b 2.3954(3) . . ? H43 H443'b 2.0656(3) . . ? H43 H443'c 2.2296(2) . . ? H442a H442b 1.5514(3) . . ? H442a H442c 1.5514(2) . . ? H442a H443a 2.3228(3) . . ? H442a H444a 2.3661(3) . . ? H442a H442'a 1.36287(15) . . ? H442a H442'b 1.9193(2) . . ? H442a H444'a 1.5162(2) . . ? H442a H444'c 2.1698(4) . . ? H442b H442c 1.55145(18) . . ? H442b H442'b 1.9290(2) . . ? H442b H444'a 1.4271(2) . . ? H442b H444'b 2.0585(2) . . ? H442c H442'a 1.5411(2) . . ? H442c H442'c 1.9741(3) . . ? H442c H444'c 2.1145(3) . . ? H443a H443b 1.5513(2) . . ? H443a H443c 1.5513(2) . . ? H443a H442'a 1.42629(16) . . ? H443a H442'c 1.9283(3) . . ? H443a H443'a 1.55296(18) . . ? H443a H443'b 1.9589(3) . . ? H443b H443c 1.55124(18) . . ? H443b H442'a 1.7269(3) . . ? H443b H442'b 2.1622(3) . . ? H443b H443'b 2.2105(3) . . ? H443b H303'b 1.8475(2) . . ? H443c H442'c 2.1124(2) . . ? H443c H443'a 1.8344(2) . . ? H443c H443'c 2.2572(3) . . ? H444a H444b 1.5515(2) . . ? H444a H444c 1.5515(3) . . ? H444a H443'a 1.28810(16) . . ? H444a H443'c 1.6739(3) . . ? H444a H444'a 1.6726(2) . . ? H444a H444'b 2.0666(3) . . ? H444b H444c 1.5513(2) . . ? H444b H443'a 1.6289(3) . . ? H444b H443'b 1.7938(2) . . ? H444b H444'b 2.2709(3) . . ? H444c H443'c 1.7614(2) . . ? H444c H444'a 1.7828(2) . . ? H444c H444'c 2.2283(3) . . ? H442'a H442'b 1.5512(2) . . ? H442'a H442'c 1.55131(19) . . ? H442'b H442'c 1.5513(2) . . ? H442'b H444'c 2.3849(3) . . ? H442'b H45 2.2899(4) . . ? H442'b H304'b 2.3180(3) . . ? H442'c H303'b 1.6567(2) . . ? H443'a H443'b 1.5514(2) . . ? H443'a H443'c 1.5518(2) . . ? H443'b H443'c 1.55160(18) . . ? H444'a H444'b 1.5515(2) . . ? H444'a H444'c 1.55144(18) . . ? H444'b H444'c 1.55124(18) . . ? H444'c H45 2.2281(3) . . ? H102a H102b 1.5513(2) . . ? H102a H103a 1.9831(3) . . ? H102a H205a 2.1440(4) . . ? H102b H103b 1.9835(3) . . ? H103a H103b 1.55133(18) . . ? H103a H104a 2.1762(3) . . ? H103b H104b 2.1751(3) . . ? H104a H104b 1.55131(18) . . ? H104a H105a 2.1726(3) . . ? H104b H105b 2.1727(3) . . ? H105a H105b 1.55129(18) . . ? H105a H203b 2.3762(3) . '3 667' ? H202a H202b 1.5514(3) . . ? H202a H203a 2.3696(3) . . ? H202a H202'b 1.59074(16) . . ? H202a H203'a 1.5412(2) . . ? H202a H203'b 2.0101(3) . . ? H202a H204'a 2.1851(3) . . ? H202b H203b 2.3838(3) . . ? H202b H202'a 2.2154(4) . . ? H202b H202'b 1.54141(16) . . ? H202b H203'a 1.6744(2) . . ? H203a H203b 1.55133(18) . . ? H203a H204a 2.3767(3) . . ? H203a H203'a 1.7854(3) . . ? H203a H203'b 2.1527(2) . . ? H203a H204'a 1.15121(17) . . ? H203a H204'b 1.00099(10) . . ? H203b H204b 2.3708(3) . . ? H203b H203'b 1.9497(3) . . ? H203b H204'a 2.1255(4) . . ? H203b H205'b 2.2416(4) . . ? H204a H204b 1.55133(19) . . ? H204a H205a 2.1709(4) . . ? H204a H204'a 1.26697(16) . . ? H204a H205'a 1.5871(2) . . ? H204b H205b 2.1455(3) . . ? H204b H204'a 1.9132(2) . . ? H204b H204'b 2.0307(2) . . ? H204b H205'a 2.0297(2) . . ? H204b H205'b 2.0386(2) . . ? H205a H205b 1.5513(2) . . ? H205a H205'b 1.6173(2) . . ? H205b H205'a 1.5985(2) . . ? H202'a H202'b 1.5515(3) . . ? H202'a H203'a 2.3072(3) . . ? H202'b H203'b 2.2870(2) . . ? H203'a H203'b 1.5512(2) . . ? H203'a H204'a 2.2926(3) . . ? H203'a H304a 2.2323(3) . 4 ? H203'b H204'b 2.2930(3) . . ? H204'a H204'b 1.5511(3) . . ? H205'a H205'b 1.5514(3) . . ? H302a H302b 1.5513(2) . . ? H302a H303a 2.0491(2) . . ? H302b H303b 2.0496(2) . . ? H302b H303'a 2.1479(3) . . ? H302b H303'b 1.5114(2) . . ? H303a H303b 1.5512(2) . . ? H303a H304a 2.3124(2) . . ? H303a H303'a 1.6092(2) . . ? H303b H304b 2.3105(3) . . ? H303b H303'b 1.53127(18) . . ? H303b H304'a 1.9549(2) . . ? H304a H304b 1.5511(2) . . ? H304a H305a 2.1287(3) . . ? H304b H305a 2.3756(4) . . ? H304b H305b 2.1215(2) . . ? H304b H304'a 1.09548(11) . . ? H305a H305b 1.55142(18) . . ? H305b H304'a 1.7783(2) . . ? H305b H304'b 1.25213(18) . . ? H303'a H303'b 1.55103(18) . . ? H303'a H304'a 2.0883(2) . . ? H303'b H304'b 2.0872(2) . . ? H304'a H304'b 1.55150(18) . . ? H304'a H405b 2.1773(3) . . ? H402a H402a 2.2781(3) . '3 566' ? H402a H402b 1.5514(2) . . ? H402a H403b 2.2897(3) . . ? H402a H402'a 1.09364(11) . . ? H402a H403'b 2.0467(2) . . ? H402b H403a 1.8787(2) . . ? H402b H402'a 2.2779(3) . . ? H402b H402'b 1.49222(16) . . ? H402b H403'a 1.6421(2) . . ? H403a H403b 1.5512(2) . . ? H403a H404a 1.9002(3) . . ? H403a H403'a 2.3363(3) . . ? H403a H403'b 1.10744(11) . . ? H403a H404'a 1.51162(17) . . ? H403a H404'b 1.51154(17) . . ? H403b H404b 1.8999(3) . . ? H403b H402'a 2.1052(3) . . ? H403b H403'b 2.3332(3) . . ? H403b H404'a 1.4386(2) . . ? H403b H404'b 1.4386(2) . . ? H403b H405'b 1.80711(19) . . ? H404a H404b 1.5513(2) . . ? H404a H405a 2.2613(4) . . ? H404a H403'a 2.2159(3) . . ? H404a H403'b 2.2900(4) . . ? H404a H404'a 1.16960(12) . . ? H404a H404'b 1.16951(12) . . ? H404b H405b 2.2625(3) . . ? H404b H404'a 1.11043(13) . . ? H404b H404'b 1.11052(13) . . ? H404b H405'a 1.4718(2) . . ? H404b H405'b 1.05570(13) . . ? H405a H405b 1.5512(2) . . ? H405a H403'a 1.8882(2) . . ? H405a H405'a 2.0294(3) . . ? H405b H402'a 2.1966(3) . . ? H405b H405'a 1.05124(11) . . ? H405b H405'b 2.3347(3) . . ? H402'a H402'b 1.55136(19) . . ? H402'b H403'b 2.2444(3) . . ? H403'a H403'b 1.5515(3) . . ? H403'b H404'a 2.3461(3) . . ? H403'b H404'b 2.3460(3) . . ? H404'a H405'b 1.8333(2) . . ? H404'b H405'b 1.8334(2) . . ? H405'a H405'b 1.5513(2) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 2256 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 17 _reflns_limit_k_min 0 _reflns_limit_k_max 28 _reflns_limit_l_min -26 _reflns_limit_l_max 26 _reflns_number_observed ? _reflns_d_resolution_high .729 _reflns_d_resolution_low 11.064 _diffrn_reflns_av_sigmaI/netI .068 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 153 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type atomblock _refine_ls_number_restraints 20 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .1 _refine_ls_wR_factor_all .09 _refine_ls_goodness_of_fit_all 1.486 _refine_ls_shift/su_mean .008 #===END data_global _audit_creation_method Xtal3.6 _audit_creation_date 99-11-11 _audit_update_record ? #============================================================================== # (Publishing Staff Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 1. SUBMISSION DETAILS #---------------------- _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Department of Chemistry University of Western Australia Nedlands Western Australia 6907 Australia ; _publ_contact_author_email bws@crystal.uwa.edu.au _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 _publ_contact_letter ; ? #<< contact letter ; _publ_requested_journal 'Inorg.Chem.' _publ_requested_category ? _publ_section_title ; ? #<< paper title text ; _publ_section_title_footnote ; ? #<< paper footnote text ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Skelton, Brian W.' . ; Department of Chemistry, University of Western Australia, Nedlands, WA 6907 Australia. ; _publ_section_synopsis ; ? #<< synopsis if FI,CI,CM,CO papers ; _publ_section_abstract ; ? #<< abstract text ; _publ_section_comment ; ? #<< scientific commentary text ; _publ_section_exptl_prep ; ? #<< material & crystal preparation text ; _publ_section_exptl_refinement ; ? #<< crystallographic methods used ; _publ_section_acknowledgements ; ? #<< acknowledgements text ; _publ_section_references ; Sheldrick, G M. (1996). SADABS. Pogram for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_ab34gn # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C90 H124 K2 O13 S8' _chemical_formula_moiety ? _chemical_formula_weight 1748.69 _chemical_melting_point ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M P_b_c_n _symmetry_space_group_name_Hall -p_2n_2ab loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,1/2-y,1/2+z 1/2+x,1/2-y,-z -x,+y,1/2-z -x,-y,-z 1/2+x,1/2+y,1/2-z 1/2-x,1/2+y,+z +x,-y,1/2+z _cell_length_a 17.1410(10) _cell_length_b 17.8370(10) _cell_length_c 31.983(2) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 9778.6(10) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.188 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 802 _cell_measurement_theta_min 2.4 _cell_measurement_theta_max 26.2 _cell_measurement_temperature 153 _exptl_absorpt_coefficient_mu .323 _exptl_crystal_description prism _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.30 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .684 _exptl_absorpt_correction_T_max .928 _diffrn_reflns_number 51865 _reflns_number_total 11771 _reflns_Friedel_coverage 0 _reflns_number_gt 9581 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.19 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .0497 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 42 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .08 _refine_ls_wR_factor_ref .086 _refine_ls_goodness_of_fit_ref 1.875 _refine_ls_number_reflns 9581 _refine_ls_number_parameters 585 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment mixed _refine_ls_shift/su_max .081 _refine_diff_density_min -.654 _refine_diff_density_max .878 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction xtal _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 360 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 496 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' K ? 0 8 .179 .25 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 52 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 32 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group K .12741(6) .51756(5) .75067(3) .0326(5) Uani ? ? 1.00000 ? ? O11 .14732(18) .53386(17) .66676(9) .0329(16) Uani ? ? 1.00000 ? ? C11 .1872(2) .4975(2) .63619(12) .026(2) Uani ? ? 1.00000 ? ? C12 .2007(2) .5304(2) .59717(13) .028(2) Uani ? ? 1.00000 ? ? C13 .2474(2) .4953(3) .56813(12) .029(2) Uani ? ? 1.00000 ? ? C14 .2829(3) .4263(2) .57581(13) .030(2) Uani ? ? 1.00000 ? ? C141 .3406(3) .3923(3) .54411(15) .039(3) Uani ? ? 1.00000 ? ? C142 .4108(4) .4469(4) .5393(2) .077(5) Uani ? ? 1.00000 ? ? C143 .3034(4) .3885(4) .50117(19) .067(4) Uani ? ? 1.00000 ? ? C144 .3734(5) .3191(4) .5571(2) .097(6) Uani ? ? 1.00000 ? ? C15 .2663(3) .3925(2) .61417(13) .030(2) Uani ? ? 1.00000 ? ? C16 .2189(2) .4264(2) .64394(12) .027(2) Uani ? ? 1.00000 ? ? S1 .20493(6) .38045(6) .69321(3) .0306(5) Uani ? ? 1.00000 ? ? O21 .01635(17) .58880(17) .63258(10) .0327(16) Uani ? ? 1.00000 ? ? C21 .0076(3) .6029(2) .59155(13) .029(2) Uani ? ? 1.00000 ? ? C22 -.0658(2) .6056(2) .57235(15) .031(2) Uani ? ? 1.00000 ? ? C23 -.0731(3) .6221(2) .53010(14) .031(2) Uani ? ? 1.00000 ? ? C24 -.0082(3) .6377(2) .50484(13) .029(2) Uani ? ? 1.00000 ? ? C241 -.0167(3) .6565(3) .45841(14) .034(2) Uani ? ? 1.00000 ? ? C242 -.0374(7) .5902(7) .4320(3) .054(7) Uani ? ? .50000 ? ? C243 -.0785(8) .7193(9) .4514(3) .079(9) Uani ? ? .50000 ? ? C244 .0586(6) .6912(6) .4387(3) .046(6) Uani ? ? .50000 ? ? C242' .0041(10) .5825(7) .4362(3) .070(8) Uani ? ? .50000 ? ? C243' -.1013(6) .6746(8) .4478(3) .060(7) Uani ? ? .50000 ? ? C244' .0334(7) .7190(7) .4472(4) .057(7) Uani ? ? .50000 ? ? C25 .0644(3) .6339(2) .52401(14) .029(2) Uani ? ? 1.00000 ? ? C26 .0733(2) .6170(2) .56659(13) .028(2) Uani ? ? 1.00000 ? ? S2 .16898(6) .62492(6) .58802(4) .0305(5) Uani ? ? 1.00000 ? ? O31 -.07371(16) .50048(16) .66732(9) .0280(15) Uani ? ? 1.00000 ? ? C31 -.1297(2) .4660(2) .64520(12) .025(2) Uani ? ? 1.00000 ? ? C32 -.1520(2) .3915(2) .65452(12) .025(2) Uani ? ? 1.00000 ? ? C33 -.2114(3) .3568(2) .63161(13) .029(2) Uani ? ? 1.00000 ? ? C34 -.2509(3) .3929(2) .59891(13) .031(2) Uani ? ? 1.00000 ? ? C341 -.3154(3) .3526(3) .57451(15) .041(3) Uani ? ? 1.00000 ? ? C342 -.2792(4) .2822(4) .5517(2) .051(4) Uani ? ? .771(5) ? ? C343 -.3784(4) .3195(4) .6044(2) .054(4) Uani ? ? .771(5) ? ? C344 -.3554(5) .3988(4) .5417(3) .062(5) Uani ? ? .771(5) ? ? C342' -.2921(16) .3612(15) .5299(8) .056(6) Uiso ? ? .229(5) ? ? C343' -.3318(15) .2845(14) .5901(8) .053(6) Uiso ? ? .229(5) ? ? C344' -.3897(15) .4128(14) .5814(8) .051(6) Uiso ? ? .229(5) ? ? C35 -.2283(3) .4664(3) .59041(14) .034(2) Uani ? ? 1.00000 ? ? C36 -.1691(2) .5025(2) .61265(14) .029(2) Uani ? ? 1.00000 ? ? S3 -.15335(7) .59990(6) .60312(4) .0369(6) Uani ? ? 1.00000 ? ? O41 .03800(18) .42963(16) .70292(9) .0325(16) Uani ? ? 1.00000 ? ? C41 .0442(3) .3569(2) .69114(12) .027(2) Uani ? ? 1.00000 ? ? C42 .1185(2) .3260(2) .68474(12) .028(2) Uani ? ? 1.00000 ? ? C43 .1254(3) .2514(3) .67364(15) .037(2) Uani ? ? 1.00000 ? ? C44 .0604(3) .2053(3) .66799(17) .043(3) Uani ? ? 1.00000 ? ? C441 .0702(4) .1219(3) .6563(3) .076(5) Uani ? ? 1.00000 ? ? C442 .1421(10) .0849(7) .6769(5) .102(11) Uani ? ? .561(6) ? ? C443 .1147(8) .1269(7) .6048(5) .088(10) Uani ? ? .561(6) ? ? C444 .0041(9) .0812(7) .6453(8) .154(15) Uani ? ? .561(6) ? ? C442' .0497(8) .0767(7) .7016(4) .049(3) Uiso ? ? .439(6) ? ? C443' .1417(10) .1002(9) .6428(5) .070(4) Uiso ? ? .439(6) ? ? C444' .0034(7) .0976(6) .6279(4) .044(3) Uiso ? ? .439(6) ? ? C45 -.0126(3) .2369(2) .67501(15) .036(2) Uani ? ? 1.00000 ? ? C46 -.0218(2) .3114(2) .68616(11) .025(2) Uani ? ? 1.00000 ? ? S4 -.11655(6) .34436(6) .69955(3) .0275(5) Uani ? ? 1.00000 ? ? C1 .3258(5) .4563(7) .7834(3) .115(7) Uani ? ? 1.00000 ? ? C2 .3221(4) .5312(8) .8012(2) .140(8) Uani ? ? 1.00000 ? ? O3 .2627(3) .5757(3) .78038(15) .091(4) Uani ? ? 1.00000 ? ? C4 .2670(6) .6546(7) .7902(4) .160(10) Uani ? ? 1.00000 ? ? C5 .2033(6) .6955(6) .7691(5) .165(11) Uani ? ? 1.00000 ? ? O0 .00000 .6143(3) .75001 .051(3) Uani ? ? 1.00000 ? ? O01 -.0037(4) .7139(3) .68287(17) .062(4) Uani ? ? .697(6) ? ? C01 .0639(9) .7912(15) .6921(6) .25(2) Uani ? ? .697(6) ? ? O01' .0507(9) .7592(8) .6714(4) .065(4) Uiso ? ? .303(6) ? ? C01' .0519(10) .8385(9) .6855(5) .041(4) Uiso ? ? .303(6) ? ? H11 .112(4) .565(4) .659(2) .11(3) Uiso ? ? 1.00000 ? ? H13 .25645 .51918 .54129 .03800 Uiso ? ? 1.00000 ? ? H142a .43724 .45252 .56585 .11300 Uiso ? ? 1.00000 ? ? H142b .39293 .49568 .53107 .11300 Uiso ? ? 1.00000 ? ? H142c .44723 .42931 .51941 .11300 Uiso ? ? 1.00000 ? ? H143a .33660 .36231 .48185 .10200 Uiso ? ? 1.00000 ? ? H143b .29393 .43746 .49041 .10200 Uiso ? ? 1.00000 ? ? H143c .25476 .36213 .50257 .10200 Uiso ? ? 1.00000 ? ? H144a .41273 .30246 .53772 .13300 Uiso ? ? 1.00000 ? ? H144b .33367 .28182 .55832 .13300 Uiso ? ? 1.00000 ? ? H144c .39733 .32286 .58414 .13300 Uiso ? ? 1.00000 ? ? H15 .28882 .34417 .62021 .03900 Uiso ? ? 1.00000 ? ? H21 -.011(4) .562(3) .6467(18) .07(2) Uiso ? ? 1.00000 ? ? H23 -.12438 .62311 .51770 .04100 Uiso ? ? 1.00000 ? ? H242a -.03664 .60268 .40298 .06500 Uiso ? ? .50000 ? ? H242b -.08650 .57037 .43923 .06500 Uiso ? ? .50000 ? ? H242c .00149 .55078 .43611 .06500 Uiso ? ? .50000 ? ? H243a -.08972 .72693 .42260 .07100 Uiso ? ? .50000 ? ? H243b -.06198 .76598 .46331 .07100 Uiso ? ? .50000 ? ? H243c -.12756 .70613 .46511 .07100 Uiso ? ? .50000 ? ? H244a .05157 .70077 .40955 .05800 Uiso ? ? .50000 ? ? H244b .10207 .65842 .44214 .05800 Uiso ? ? .50000 ? ? H244c .07098 .73813 .45210 .05800 Uiso ? ? .50000 ? ? H242'a .00112 .58580 .40663 .06500 Uiso ? ? .50000 ? ? H242'b -.03169 .54225 .44476 .06500 Uiso ? ? .50000 ? ? H242'c .05556 .56526 .44365 .06500 Uiso ? ? .50000 ? ? H243'a -.10645 .68576 .41846 .07100 Uiso ? ? .50000 ? ? H243'b -.11672 .72039 .46262 .07100 Uiso ? ? .50000 ? ? H243'c -.13504 .63624 .45528 .07100 Uiso ? ? .50000 ? ? H244'a .02567 .73541 .41932 .05800 Uiso ? ? .50000 ? ? H244'b .08854 .70396 .44948 .05800 Uiso ? ? .50000 ? ? H244'c .02685 .76050 .46576 .05800 Uiso ? ? .50000 ? ? H25 .11039 .64286 .50734 .03600 Uiso ? ? 1.00000 ? ? H33 -.22553 .30623 .63839 .03600 Uiso ? ? 1.00000 ? ? H342a -.31796 .25557 .53630 .07000 Uiso ? ? .771(5) ? ? H342b -.25620 .24859 .57154 .07000 Uiso ? ? .771(5) ? ? H342c -.23903 .29759 .53254 .07000 Uiso ? ? .771(5) ? ? H343a -.41779 .29470 .58870 .07700 Uiso ? ? .771(5) ? ? H343b -.40052 .35785 .62073 .07700 Uiso ? ? .771(5) ? ? H343c -.35423 .28320 .62263 .07700 Uiso ? ? .771(5) ? ? H344a -.39669 .37126 .52920 .09400 Uiso ? ? .771(5) ? ? H344b -.31845 .41185 .52015 .09400 Uiso ? ? .771(5) ? ? H344c -.37510 .44349 .55359 .09400 Uiso ? ? .771(5) ? ? H342'a -.32842 .33801 .51156 .05200 Uiso ? ? .229(5) ? ? H342'b -.24157 .33690 .52521 .05200 Uiso ? ? .229(5) ? ? H342'c -.28624 .41239 .52257 .09400 Uiso ? ? .229(5) ? ? H343'a -.37650 .26561 .57403 .04300 Uiso ? ? .229(5) ? ? H343'b -.34613 .28901 .61782 .07700 Uiso ? ? .229(5) ? ? H343'c -.28973 .25263 .58577 .07000 Uiso ? ? .229(5) ? ? H344'a -.43406 .39631 .56401 .04500 Uiso ? ? .229(5) ? ? H344'b -.37554 .46135 .57128 .04500 Uiso ? ? .229(5) ? ? H344'c -.40573 .41478 .60891 .04500 Uiso ? ? .229(5) ? ? H35 -.25476 .49317 .56852 .04300 Uiso ? ? 1.00000 ? ? H41 .001(3) .450(3) .6911(15) .041(14) Uiso ? ? 1.00000 ? ? H43 .17663 .23018 .66960 .04800 Uiso ? ? 1.00000 ? ? H442a .14277 .03346 .67000 .41500 Uiso ? ? .561(6) ? ? H442b .13346 .08824 .70733 .41500 Uiso ? ? .561(6) ? ? H442c .18650 .10961 .66989 .41500 Uiso ? ? .561(6) ? ? H443a .12153 .07644 .59472 .30800 Uiso ? ? .561(6) ? ? H443b .16562 .14858 .60800 .30800 Uiso ? ? .561(6) ? ? H443c .08425 .15449 .58703 .30800 Uiso ? ? .561(6) ? ? H444a .01591 .03231 .63746 .15800 Uiso ? ? .561(6) ? ? H444b -.02105 .10618 .62126 .15800 Uiso ? ? .561(6) ? ? H444c -.03304 .08201 .66741 .15800 Uiso ? ? .561(6) ? ? H442'a .05910 .02487 .69926 .05000 Uiso ? ? .439(6) ? ? H442'b -.00499 .08399 .70855 .05000 Uiso ? ? .439(6) ? ? H442'c .07979 .09713 .72387 .05000 Uiso ? ? .439(6) ? ? H443'a .14296 .04656 .64058 .09300 Uiso ? ? .439(6) ? ? H443'b .17720 .10875 .66910 .09300 Uiso ? ? .439(6) ? ? H443'c .16096 .12522 .62227 .09300 Uiso ? ? .439(6) ? ? H444'a .01063 .04535 .62050 .04500 Uiso ? ? .439(6) ? ? H444'b .00470 .12600 .60262 .04500 Uiso ? ? .439(6) ? ? H444'c -.04448 .10335 .64133 .04500 Uiso ? ? .439(6) ? ? H45 -.05800 .20572 .67218 .04500 Uiso ? ? 1.00000 ? ? H1a .36490 .42526 .79708 .16500 Uiso ? ? 1.00000 ? ? H1b .33872 .45661 .75408 .16500 Uiso ? ? 1.00000 ? ? H1c .27685 .42983 .78617 .16500 Uiso ? ? 1.00000 ? ? H2a .37191 .55473 .79776 .17500 Uiso ? ? 1.00000 ? ? H2b .31057 .52777 .83010 .17500 Uiso ? ? 1.00000 ? ? H4a .31587 .67601 .78176 .17500 Uiso ? ? 1.00000 ? ? H4b .26117 .66321 .81974 .17500 Uiso ? ? 1.00000 ? ? H5a .20520 .74727 .77575 .21900 Uiso ? ? 1.00000 ? ? H5b .15529 .67472 .77648 .21900 Uiso ? ? 1.00000 ? ? H5c .21095 .69028 .73925 .21900 Uiso ? ? 1.00000 ? ? H0 .00753 .64967 .72700 .07900 Uiso ? ? 1.00000 ? ? H01 -.05511 .70957 .68109 .07900 Uiso ? ? .697(6) ? ? H01a .03498 .83258 .71135 .28400 Uiso ? ? .697(6) ? ? H01b .07430 .82215 .66803 .28400 Uiso ? ? .697(6) ? ? H01c .10784 .78157 .70700 .28400 Uiso ? ? .697(6) ? ? H01' .02072 .76322 .65409 .07900 Uiso ? ? .303(6) ? ? H01'a .03457 .83838 .71386 .28400 Uiso ? ? .303(6) ? ? H01'b .01557 .86589 .66899 .28400 Uiso ? ? .303(6) ? ? H01'c .10394 .85784 .68422 .28400 Uiso ? ? .303(6) ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 K .0327(5) .0378(5) .0272(4) -.0061(4) .0003(4) -.0027(4) O11 .0346(18) .0374(16) .0267(14) .0033(13) .0027(12) .0019(12) C11 .019(2) .029(2) .030(2) -.0042(15) -.0026(15) .0022(16) C12 .024(2) .027(2) .033(2) -.0040(16) -.0008(16) .0040(16) C13 .023(2) .038(2) .0276(19) .0001(17) -.0012(16) .0044(17) C14 .028(2) .035(2) .028(2) .0032(17) .0021(16) -.0012(17) C141 .035(3) .045(3) .037(2) .010(2) .004(2) -.001(2) C142 .038(4) .099(5) .093(5) -.003(3) .028(3) -.034(4) C143 .065(4) .087(5) .049(3) .024(4) .002(3) -.013(3) C144 .147(8) .081(5) .062(4) .071(5) .051(5) .023(4) C15 .026(2) .031(2) .034(2) .0002(17) -.0004(17) .0028(17) C16 .021(2) .032(2) .0273(19) -.0034(16) -.0019(15) .0068(16) S1 .0274(6) .0362(6) .0281(5) -.0019(4) -.0030(4) .0085(4) O21 .0263(17) .0331(16) .0389(16) -.0018(12) .0044(13) .0084(13) C21 .029(2) .0209(18) .038(2) -.0002(16) .0044(17) .0027(16) C22 .022(2) .0193(18) .052(3) .0009(15) .0023(18) .0052(17) C23 .028(2) .0191(18) .046(2) .0011(16) -.0034(18) -.0005(17) C24 .029(2) .0225(18) .034(2) .0005(16) -.0006(17) -.0050(16) C241 .029(2) .039(2) .035(2) .0002(18) .0039(17) -.0081(19) C242 .059(7) .059(7) .044(6) -.010(6) -.026(5) -.004(5) C243 .086(10) .112(11) .039(6) .072(9) .029(6) .030(7) C244 .047(6) .060(7) .030(5) -.012(5) -.012(4) .007(4) C242' .121(12) .059(7) .030(5) .014(8) .014(7) -.019(5) C243' .035(6) .109(11) .036(5) -.008(6) -.011(4) .010(6) C244' .042(7) .061(7) .069(7) -.019(5) -.014(5) .029(6) C25 .027(2) .0212(18) .040(2) -.0004(16) .0020(17) -.0014(16) C26 .022(2) .0227(19) .038(2) -.0009(15) -.0009(16) .0002(16) S2 .0218(5) .0274(5) .0423(6) -.0023(4) .0004(4) .0079(4) O31 .0263(16) .0271(14) .0305(14) -.0051(12) .0056(12) -.0005(11) C31 .021(2) .0263(19) .0290(19) .0003(15) .0079(15) .0018(15) C32 .023(2) .0249(18) .0257(18) .0008(15) .0020(15) .0010(15) C33 .030(2) .028(2) .028(2) -.0033(16) .0025(16) .0033(16) C34 .027(2) .030(2) .035(2) -.0023(17) .0014(17) .0045(17) C341 .030(3) .052(3) .039(2) -.010(2) -.011(2) .012(2) C342 .049(4) .053(4) .050(4) -.019(3) -.009(3) -.011(3) C343 .040(4) .063(5) .060(4) -.022(3) .001(3) .006(4) C344 .058(5) .058(5) .069(5) -.024(4) -.033(4) .025(4) C35 .025(2) .038(2) .040(2) -.0002(18) .0016(18) .015(2) C36 .017(2) .028(2) .042(2) .0003(15) .0034(16) .0103(17) S3 .0216(6) .0278(5) .0613(7) .0026(4) .0073(5) .0144(5) O41 .0329(17) .0313(15) .0331(15) -.0002(13) .0005(13) -.0040(12) C41 .034(2) .028(2) .0190(17) -.0002(16) -.0003(15) .0033(15) C42 .026(2) .029(2) .028(2) -.0033(16) -.0006(16) .0065(16) C43 .029(2) .032(2) .051(3) .0046(18) .003(2) .008(2) C44 .040(3) .026(2) .064(3) .001(2) .000(2) .003(2) C441 .056(4) .034(3) .140(7) .007(3) -.019(4) -.015(4) C442 .128(13) .045(7) .133(14) .047(8) -.021(11) -.007(8) C443 .065(9) .061(7) .139(13) .002(6) .021(8) -.042(8) C444 .092(11) .048(7) .32(3) -.032(7) .131(15) -.080(12) C45 .032(3) .028(2) .050(3) -.0036(18) -.000(2) .0061(19) C46 .027(2) .028(2) .0203(17) -.0013(16) -.0010(15) .0062(15) S4 .0285(6) .0302(5) .0239(4) -.0040(4) .0016(4) .0059(4) C1 .057(5) .213(11) .075(5) -.033(6) -.003(4) .052(6) C2 .046(5) .313(16) .060(5) -.046(7) -.004(4) -.040(7) O3 .064(3) .139(5) .070(3) -.052(3) .000(2) -.023(3) C4 .109(8) .183(11) .187(11) -.089(8) .054(8) -.121(9) C5 .094(8) .091(7) .308(18) -.040(6) -.003(9) -.046(9) O0 .051(3) .043(3) .061(3) .00000 .009(3) .00000 O01 .105(5) .035(3) .047(3) -.007(3) .023(3) .003(2) C01 .089(11) .46(4) .208(19) -.144(17) -.069(12) .24(2) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published K O11 . . 2.721(3) ? K O41 . . 2.672(3) ? K O3 . . 2.713(5) ? K O0 . . 2.783(3) ? K O31 . '4 556' 2.797(3) ? O11 C11 . . 1.358(5) ? O11 H11 . . .85(7) ? C11 C12 . . 1.398(6) ? C11 C16 . . 1.403(6) ? C12 C13 . . 1.376(6) ? C12 S2 . . 1.795(4) ? C13 C14 . . 1.396(6) ? C13 H13 . . .971(4) ? C14 C141 . . 1.540(6) ? C14 C15 . . 1.396(6) ? C141 C142 . . 1.555(8) ? C141 C143 . . 1.516(8) ? C141 C144 . . 1.482(9) ? C142 H142a . . .969(7) ? C142 H142b . . .959(8) ? C142 H142c . . .945(7) ? C143 H143a . . .961(7) ? C143 H143b . . .953(7) ? C143 H143c . . .958(7) ? C144 H144a . . .963(8) ? C144 H144b . . .953(9) ? C144 H144c . . .958(7) ? C15 C16 . . 1.390(6) ? C15 H15 . . .964(4) ? C16 S1 . . 1.792(4) ? S1 C42 . . 1.792(4) ? O21 C21 . . 1.344(5) ? O21 H21 . . .81(6) ? C21 C22 . . 1.400(6) ? C21 C26 . . 1.404(6) ? C22 C23 . . 1.389(7) ? C22 S3 . . 1.798(5) ? C23 C24 . . 1.403(6) ? C23 H23 . . .964(4) ? C24 C241 . . 1.529(6) ? C24 C25 . . 1.388(6) ? C241 C242 . . 1.497(12) ? C241 C243 . . 1.557(15) ? C241 C244 . . 1.564(12) ? C241 C242' . . 1.541(13) ? C241 C243' . . 1.523(12) ? C241 C244' . . 1.451(13) ? C242 C242' . . .74(2) ? C242 C243' . . 1.929(18) ? C242 H242a . . .954(11) ? C242 H242b . . .942(12) ? C242 H242c . . .977(12) ? C242 H242'a . . 1.048(11) ? C242 H242'b . . .953(12) ? C243 C243' . . .90(2) ? C243 C244' . . 1.923(18) ? C243 H243a . . .952(11) ? C243 H243b . . .958(15) ? C243 H243c . . .976(14) ? C243 H243'a . . 1.304(13) ? C243 H243'b . . .746(14) ? C244 C244' . . .712(16) ? C244 H244a . . .956(9) ? C244 H244b . . .953(11) ? C244 H244c . . .964(11) ? C244 H244'a . . 1.152(11) ? C244 H244'b . . .658(11) ? C242' H242a . . 1.323(13) ? C242' H242c . . .567(12) ? C242' H242'a . . .950(11) ? C242' H242'b . . .983(14) ? C242' H242'c . . .963(16) ? C243' H243a . . 1.250(13) ? C243' H243c . . .909(13) ? C243' H243'a . . .964(11) ? C243' H243'b . . .981(14) ? C243' H243'c . . .926(13) ? C244' H244a . . 1.287(12) ? C244' H244c . . .746(12) ? C244' H244'a . . .949(12) ? C244' H244'b . . .985(11) ? C244' H244'c . . .955(12) ? C25 C26 . . 1.403(6) ? C25 H25 . . .965(4) ? C26 S2 . . 1.783(4) ? O31 C31 . . 1.342(5) ? C31 C32 . . 1.414(5) ? C31 C36 . . 1.402(6) ? C32 C33 . . 1.398(6) ? C32 S4 . . 1.775(4) ? C33 C34 . . 1.402(6) ? C33 H33 . . .959(4) ? C34 C341 . . 1.532(7) ? C34 C35 . . 1.394(6) ? C341 C342 . . 1.580(9) ? C341 C343 . . 1.560(9) ? C341 C344 . . 1.499(9) ? C341 C342' . . 1.49(3) ? C341 C343' . . 1.34(3) ? C341 C344' . . 1.68(3) ? C342 C342' . . 1.59(3) ? C342 C343' . . 1.52(3) ? C342 H342a . . .953(7) ? C342 H342b . . .959(7) ? C342 H342c . . .961(7) ? C342 H342'b . . 1.443(7) ? C342 H343'c . . 1.225(7) ? C343 C343' . . 1.11(3) ? C343 C344' . . 1.83(3) ? C343 H343a . . .950(8) ? C343 H343b . . .940(8) ? C343 H343c . . .964(8) ? C343 H343'a . . 1.367(8) ? C343 H343'b . . .886(8) ? C344 C342' . . 1.33(3) ? C344 C344' . . 1.42(3) ? C344 H344a . . .950(8) ? C344 H344b . . .965(8) ? C344 H344c . . .946(8) ? C344 H342'c . . 1.356(8) ? C342' H342c . . 1.46(3) ? C342' H344b . . 1.06(3) ? C342' H342'a . . .95(3) ? C342' H342'b . . .98(3) ? C342' H342'c . . .95(3) ? C343' H343a . . 1.49(3) ? C343' H343c . . 1.11(3) ? C343' H343'a . . .98(3) ? C343' H343'b . . .92(3) ? C343' H343'c . . .93(3) ? C344' H344c . . 1.07(2) ? C344' H344'a . . .99(3) ? C344' H344'b . . .96(2) ? C344' H344'c . . .92(2) ? C35 C36 . . 1.396(6) ? C35 H35 . . .962(4) ? C36 S3 . . 1.784(4) ? O41 C41 . . 1.355(5) ? O41 H41 . . .83(5) ? C41 C42 . . 1.404(6) ? C41 C46 . . 1.401(6) ? C42 C43 . . 1.381(6) ? C43 C44 . . 1.396(7) ? C43 H43 . . .966(5) ? C44 C441 . . 1.544(8) ? C44 C45 . . 1.390(7) ? C441 C442 . . 1.545(18) ? C441 C443 . . 1.816(18) ? C441 C444 . . 1.392(17) ? C441 C442' . . 1.694(15) ? C441 C443' . . 1.356(18) ? C441 C444' . . 1.524(14) ? C442 C442' . . 1.78(2) ? C442 C443' . . 1.12(2) ? C442 H442a . . .944(13) ? C442 H442b . . .987(17) ? C442 H442c . . .907(16) ? C442 H443'a . . 1.347(16) ? C442 H443'b . . .777(16) ? C443 C443' . . 1.38(2) ? C443 H443a . . .963(13) ? C443 H443b . . .960(13) ? C443 H443c . . .916(14) ? C443 H443'c . . .970(14) ? C444 C442' . . 1.96(3) ? C444 C444' . . .63(3) ? C444 H444a . . .929(14) ? C444 H444b . . .99(2) ? C444 H444c . . .95(2) ? C444 H444'a . . 1.02(2) ? C444 H444'c . . .930(15) ? C442' H442b . . 1.463(13) ? C442' H442'a . . .942(13) ? C442' H442'b . . .972(13) ? C442' H442'c . . .953(13) ? C443' H442a . . 1.476(16) ? C443' H442c . . 1.171(16) ? C443' H443b . . 1.466(16) ? C443' H443'a . . .960(16) ? C443' H443'b . . 1.050(16) ? C443' H443'c . . .859(16) ? C444' H444a . . 1.224(12) ? C444' H444b . . .493(12) ? C444' H444c . . 1.437(12) ? C444' H444'a . . .970(12) ? C444' H444'b . . .954(12) ? C444' H444'c . . .932(12) ? C45 C46 . . 1.384(6) ? C45 H45 . . .962(5) ? C46 S4 . . 1.780(4) ? C1 C2 . . 1.453(18) ? C1 H1a . . .974(9) ? C1 H1b . . .963(8) ? C1 H1c . . .967(9) ? C2 O3 . . 1.452(11) ? C2 H2a . . .957(9) ? C2 H2b . . .949(8) ? O3 C4 . . 1.444(14) ? C4 C5 . . 1.478(16) ? C4 H4a . . .959(11) ? C4 H4b . . .961(12) ? C5 H5a . . .949(11) ? C5 H5b . . .933(11) ? C5 H5c . . .967(16) ? O0 H0 . . .978(3) ? O0 H0 . '4 556' .978(3) ? O01 C01 . . 1.83(2) ? O01 O01' . . 1.288(16) ? O01 H01 . . .886(7) ? O01 H01' . . 1.340(5) ? C01 O01' . . .90(3) ? C01 C01' . . .89(3) ? C01 H01a . . 1.08(2) ? C01 H01b . . .96(2) ? C01 H01c . . .908(17) ? C01 H01'a . . 1.20(2) ? C01 H01'c . . 1.39(2) ? O01' C01' . . 1.48(2) ? O01' H01b . . 1.198(15) ? O01' H01' . . .758(14) ? C01' H01a . . .883(16) ? C01' H01b . . .737(16) ? C01' H01'a . . .955(16) ? C01' H01'b . . .951(17) ? C01' H01'c . . .958(17) ? H242a H242'a . . .72333(3) ? H242c H242'b . . .65050(3) ? H242c H242'c . . .99189(5) ? H243a H243'a . . .79940(4) ? H243c H243'b . . .324906(13) ? H244a H244'a . . .82250(3) ? H244b H244'b . . .87677(4) ? H244c H244'b . . .68491(3) ? H244c H244'c . . .96035(4) ? H342b H343'c . . .73665(3) ? H342c H342'b . . .74061(4) ? H343a H343'a . . .99513(4) ? H343c H343'b . . .231695(8) ? H344b H342'c . . .55759(3) ? H344c H344'b . . .64935(3) ? H442a H443'a . . .96952(6) ? H442c H443'b . . .162129(9) ? H443b H443'c . . .62313(3) ? H444a H444'a . . .59709(3) ? H444b H444'b . . .82171(3) ? H444b H444'c . . .75887(4) ? H444c H444'c . . .93760(5) ? H01a H01'a . . .131135(6) ? H01b H01'c . . .96515(3) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published O11 K O41 . . . 64.59(9) ? O11 K O3 . . . 101.38(12) ? O11 K O0 . . . 91.42(7) ? O11 K O31 . . '4 556' 167.98(10) ? O41 K O3 . . . 156.21(13) ? O41 K O0 . . . 84.80(10) ? O41 K O31 . . '4 556' 106.46(9) ? O3 K O0 . . . 115.88(15) ? O3 K O31 . . '4 556' 89.69(12) ? O0 K O31 . . '4 556' 79.42(7) ? K O11 C11 . . . 136.2(2) ? K O11 H11 . . . 105(5) ? C11 O11 H11 . . . 117(5) ? O11 C11 C12 . . . 121.7(4) ? O11 C11 C16 . . . 120.0(4) ? C12 C11 C16 . . . 118.3(4) ? C11 C12 C13 . . . 120.5(4) ? C11 C12 S2 . . . 119.3(3) ? C13 C12 S2 . . . 119.6(3) ? C12 C13 C14 . . . 122.4(4) ? C12 C13 H13 . . . 119.4(4) ? C14 C13 H13 . . . 118.2(4) ? C13 C14 C141 . . . 120.8(4) ? C13 C14 C15 . . . 116.5(4) ? C141 C14 C15 . . . 122.6(4) ? C14 C141 C142 . . . 108.4(4) ? C14 C141 C143 . . . 110.1(4) ? C14 C141 C144 . . . 113.9(4) ? C142 C141 C143 . . . 105.3(5) ? C142 C141 C144 . . . 106.6(5) ? C143 C141 C144 . . . 112.0(5) ? C141 C142 H142a . . . 109.8(6) ? C141 C142 H142b . . . 110.4(5) ? C141 C142 H142c . . . 111.7(7) ? H142a C142 H142b . . . 107.2(7) ? H142a C142 H142c . . . 108.3(6) ? H142b C142 H142c . . . 109.2(7) ? C141 C143 H143a . . . 110.8(6) ? C141 C143 H143b . . . 111.0(6) ? C141 C143 H143c . . . 110.2(5) ? H143a C143 H143b . . . 108.3(6) ? H143a C143 H143c . . . 107.9(7) ? H143b C143 H143c . . . 108.5(7) ? C141 C144 H144a . . . 110.8(6) ? C141 C144 H144b . . . 110.7(8) ? C141 C144 H144c . . . 110.7(6) ? H144a C144 H144b . . . 108.2(7) ? H144a C144 H144c . . . 107.7(9) ? H144b C144 H144c . . . 108.6(7) ? C14 C15 C16 . . . 122.2(4) ? C14 C15 H15 . . . 118.7(4) ? C16 C15 H15 . . . 119.0(4) ? C11 C16 C15 . . . 119.9(4) ? C11 C16 S1 . . . 121.1(3) ? C15 C16 S1 . . . 118.8(3) ? C16 S1 C42 . . . 103.01(19) ? C21 O21 H21 . . . 126(4) ? O21 C21 C22 . . . 122.3(4) ? O21 C21 C26 . . . 119.9(4) ? C22 C21 C26 . . . 117.7(4) ? C21 C22 C23 . . . 121.1(4) ? C21 C22 S3 . . . 120.5(3) ? C23 C22 S3 . . . 118.0(3) ? C22 C23 C24 . . . 122.0(4) ? C22 C23 H23 . . . 119.1(4) ? C24 C23 H23 . . . 118.8(4) ? C23 C24 C241 . . . 121.8(4) ? C23 C24 C25 . . . 116.5(4) ? C241 C24 C25 . . . 121.7(4) ? C24 C241 C242 . . . 113.4(5) ? C24 C241 C243 . . . 111.2(5) ? C24 C241 C244 . . . 113.5(5) ? C24 C241 C242' . . . 103.7(5) ? C24 C241 C243' . . . 110.7(5) ? C24 C241 C244' . . . 110.5(6) ? C242 C241 C243 . . . 109.1(7) ? C242 C241 C244 . . . 106.3(6) ? C242 C241 C242' . . . 28.0(8) ? C242 C241 C243' . . . 79.4(7) ? C242 C241 C244' . . . 127.4(7) ? C243 C241 C244 . . . 102.7(7) ? C243 C241 C242' . . . 135.1(8) ? C243 C241 C243' . . . 33.8(8) ? C243 C241 C244' . . . 79.4(7) ? C244 C241 C242' . . . 87.8(7) ? C244 C241 C243' . . . 127.8(7) ? C244 C241 C244' . . . 27.0(6) ? C242' C241 C243' . . . 107.4(8) ? C242' C241 C244' . . . 114.0(8) ? C243' C241 C244' . . . 110.3(8) ? C241 C242 C242' . . . 79.3(13) ? C241 C242 C243' . . . 50.9(5) ? C241 C242 H242a . . . 111.2(10) ? C241 C242 H242b . . . 111.6(10) ? C241 C242 H242c . . . 109.3(9) ? C241 C242 H242'a . . . 110.3(9) ? C241 C242 H242'b . . . 116.3(9) ? C242' C242 C243' . . . 130.2(15) ? C242' C242 H242a . . . 102.2(15) ? C242' C242 H242b . . . 138.3(18) ? C242' C242 H242c . . . 35.2(11) ? C242' C242 H242'a . . . 61.4(12) ? C242' C242 H242'b . . . 69.8(13) ? C243' C242 H242a . . . 94.6(9) ? C243' C242 H242b . . . 73.8(8) ? C243' C242 H242c . . . 155.8(10) ? C243' C242 H242'a . . . 128.2(10) ? C243' C242 H242'b . . . 130.2(10) ? H242a C242 H242b . . . 109.8(11) ? H242a C242 H242c . . . 106.9(11) ? H242a C242 H242'a . . . 42.0(5) ? H242a C242 H242'b . . . 128.7(12) ? H242b C242 H242c . . . 107.8(11) ? H242b C242 H242'a . . . 136.5(12) ? H242b C242 H242'b . . . 69.5(8) ? H242c C242 H242'a . . . 67.8(7) ? H242c C242 H242'b . . . 39.4(5) ? H242'a C242 H242'b . . . 101.6(11) ? C241 C243 C243' . . . 71.0(12) ? C241 C243 C244' . . . 47.9(6) ? C241 C243 H243a . . . 112.3(11) ? C241 C243 H243b . . . 111.5(11) ? C241 C243 H243c . . . 110.4(12) ? C241 C243 H243'a . . . 92.1(9) ? C241 C243 H243'b . . . 123.2(14) ? C243' C243 C244' . . . 115.1(15) ? C243' C243 H243a . . . 85.1(13) ? C243' C243 H243b . . . 162.6(16) ? C243' C243 H243c . . . 57.9(11) ? C243' C243 H243'a . . . 47.7(9) ? C243' C243 H243'b . . . 72.7(14) ? C244' C243 H243a . . . 97.7(10) ? C244' C243 H243b . . . 74.6(9) ? C244' C243 H243c . . . 152.8(12) ? C244' C243 H243'a . . . 108.0(9) ? C244' C243 H243'b . . . 155.3(13) ? H243a C243 H243b . . . 108.6(14) ? H243a C243 H243c . . . 107.1(13) ? H243a C243 H243'a . . . 37.6(5) ? H243a C243 H243'b . . . 106.5(15) ? H243b C243 H243c . . . 106.6(12) ? H243b C243 H243'a . . . 145.9(13) ? H243b C243 H243'b . . . 92.7(14) ? H243c C243 H243'a . . . 86.3(10) ? H243c C243 H243'b . . . 15.5(4) ? H243'a C243 H243'b . . . 94.4(13) ? C241 C244 C244' . . . 67.6(13) ? C241 C244 H244a . . . 111.0(9) ? C241 C244 H244b . . . 110.9(9) ? C241 C244 H244c . . . 110.3(8) ? C241 C244 H244'a . . . 94.7(7) ? C241 C244 H244'b . . . 124.7(11) ? C244' C244 H244a . . . 99.9(15) ? C244' C244 H244b . . . 149.1(16) ? C244' C244 H244c . . . 50.1(12) ? C244' C244 H244'a . . . 55.4(12) ? C244' C244 H244'b . . . 91.9(16) ? H244a C244 H244b . . . 108.7(10) ? H244a C244 H244c . . . 107.8(11) ? H244a C244 H244'a . . . 44.8(4) ? H244a C244 H244'b . . . 123.1(14) ? H244b C244 H244c . . . 108.1(10) ? H244b C244 H244'a . . . 149.9(10) ? H244b C244 H244'b . . . 62.8(9) ? H244c C244 H244'a . . . 75.6(8) ? H244c C244 H244'b . . . 45.3(7) ? H244'a C244 H244'b . . . 115.3(13) ? C241 C242' C242 . . . 72.6(13) ? C241 C242' H242a . . . 90.8(8) ? C241 C242' H242c . . . 147.1(17) ? C241 C242' H242'a . . . 113.1(10) ? C241 C242' H242'b . . . 110.7(11) ? C241 C242' H242'c . . . 111.8(11) ? C242 C242' H242a . . . 44.8(11) ? C242 C242' H242c . . . 96(2) ? C242 C242' H242'a . . . 75.6(14) ? C242 C242' H242'b . . . 65.5(15) ? C242 C242' H242'c . . . 171(2) ? H242a C242' H242c . . . 102.9(15) ? H242a C242' H242'a . . . 32.1(5) ? H242a C242' H242'b . . . 95.3(11) ? H242a C242' H242'c . . . 140.2(12) ? H242c C242' H242'a . . . 92.9(13) ? H242c C242' H242'b . . . 39.2(10) ? H242c C242' H242'c . . . 75.9(15) ? H242'a C242' H242'b . . . 106.8(13) ? H242'a C242' H242'c . . . 108.3(14) ? H242'b C242' H242'c . . . 105.7(12) ? C241 C243' C242 . . . 49.7(5) ? C241 C243' C243 . . . 75.2(12) ? C241 C243' H243a . . . 98.6(8) ? C241 C243' H243c . . . 117.8(10) ? C241 C243' H243'a . . . 110.3(9) ? C241 C243' H243'b . . . 109.0(9) ? C241 C243' H243'c . . . 112.4(11) ? C242 C243' C243 . . . 118.7(13) ? C242 C243' H243a . . . 108.9(8) ? C242 C243' H243c . . . 157.6(11) ? C242 C243' H243'a . . . 87.6(9) ? C242 C243' H243'b . . . 158.4(10) ? C242 C243' H243'c . . . 81.2(10) ? C243 C243' H243a . . . 49.4(10) ? C243 C243' H243c . . . 65.5(13) ? C243 C243' H243'a . . . 88.9(14) ? C243 C243' H243'b . . . 46.6(11) ? C243 C243' H243'c . . . 153.6(16) ? H243a C243' H243c . . . 90.5(12) ? H243a C243' H243'a . . . 39.8(5) ? H243a C243' H243'b . . . 74.4(9) ? H243a C243' H243'c . . . 144.7(11) ? H243c C243' H243'a . . . 114.8(14) ? H243c C243' H243'b . . . 19.3(3) ? H243c C243' H243'c . . . 89.5(10) ? H243'a C243' H243'b . . . 105.8(13) ? H243'a C243' H243'c . . . 110.3(12) ? H243'b C243' H243'c . . . 108.8(11) ? C241 C244' C243 . . . 52.7(6) ? C241 C244' C244 . . . 85.4(14) ? C241 C244' H244a . . . 100.4(8) ? C241 C244' H244c . . . 144.3(14) ? C241 C244' H244'a . . . 112.7(10) ? C241 C244' H244'b . . . 110.0(10) ? C241 C244' H244'c . . . 111.9(10) ? C243 C244' C244 . . . 129.4(16) ? C243 C244' H244a . . . 107.9(8) ? C243 C244' H244c . . . 147.8(13) ? C243 C244' H244'a . . . 85.7(8) ? C243 C244' H244'b . . . 162.4(12) ? C243 C244' H244'c . . . 80.6(8) ? C244 C244' H244a . . . 47.1(11) ? C244 C244' H244c . . . 82.8(15) ? C244 C244' H244'a . . . 86.5(14) ? C244 C244' H244'b . . . 41.9(10) ? C244 C244' H244'c . . . 148.1(18) ? H244a C244' H244c . . . 95.8(11) ? H244a C244' H244'a . . . 39.7(5) ? H244a C244' H244'b . . . 76.5(8) ? H244a C244' H244'c . . . 143.6(12) ? H244c C244' H244'a . . . 100.1(13) ? H244c C244' H244'b . . . 44.0(6) ? H244c C244' H244'c . . . 67.5(9) ? H244'a C244' H244'b . . . 106.6(11) ? H244'a C244' H244'c . . . 109.1(12) ? H244'b C244' H244'c . . . 106.2(11) ? C24 C25 C26 . . . 122.5(4) ? C24 C25 H25 . . . 118.7(4) ? C26 C25 H25 . . . 118.8(4) ? C21 C26 C25 . . . 120.2(4) ? C21 C26 S2 . . . 122.3(3) ? C25 C26 S2 . . . 117.2(3) ? C12 S2 C26 . . . 105.5(2) ? C31 O31 K . . '4 556' 108.0(2) ? O31 C31 C32 . . . 120.9(3) ? O31 C31 C36 . . . 121.5(4) ? C32 C31 C36 . . . 117.6(4) ? C31 C32 C33 . . . 120.1(4) ? C31 C32 S4 . . . 121.5(3) ? C33 C32 S4 . . . 117.7(3) ? C32 C33 C34 . . . 122.6(4) ? C32 C33 H33 . . . 118.8(4) ? C34 C33 H33 . . . 118.6(4) ? C33 C34 C341 . . . 120.9(4) ? C33 C34 C35 . . . 116.3(4) ? C341 C34 C35 . . . 122.8(4) ? C34 C341 C342 . . . 108.9(4) ? C34 C341 C343 . . . 111.4(4) ? C34 C341 C344 . . . 115.4(5) ? C34 C341 C342' . . . 104.3(11) ? C34 C341 C343' . . . 112.8(12) ? C34 C341 C344' . . . 100.5(9) ? C342 C341 C343 . . . 104.7(5) ? C342 C341 C344 . . . 107.0(5) ? C342 C341 C342' . . . 62.2(11) ? C342 C341 C343' . . . 62.2(11) ? C342 C341 C344' . . . 150.0(9) ? C343 C341 C344 . . . 108.7(5) ? C343 C341 C342' . . . 144.3(11) ? C343 C341 C343' . . . 44.3(12) ? C343 C341 C344' . . . 68.7(9) ? C344 C341 C342' . . . 52.9(11) ? C344 C341 C343' . . . 131.3(12) ? C344 C341 C344' . . . 52.7(9) ? C342' C341 C343' . . . 120.2(15) ? C342' C341 C344' . . . 105.2(14) ? C343' C341 C344' . . . 111.7(14) ? C341 C342 C342' . . . 56.1(10) ? C341 C342 C343' . . . 51.3(10) ? C341 C342 H342a . . . 111.2(6) ? C341 C342 H342b . . . 110.6(6) ? C341 C342 H342c . . . 110.4(6) ? C341 C342 H342'b . . . 84.8(4) ? C341 C342 H343'c . . . 82.7(4) ? C342' C342 C343' . . . 104.3(14) ? C342' C342 H342a . . . 96.9(11) ? C342' C342 H342b . . . 154.6(12) ? C342' C342 H342c . . . 64.4(11) ? C342' C342 H342'b . . . 37.4(10) ? C342' C342 H343'c . . . 138.7(11) ? C343' C342 H342a . . . 90.9(11) ? C343' C342 H342b . . . 74.1(11) ? C343' C342 H342c . . . 158.3(12) ? C343' C342 H342'b . . . 136.0(11) ? C343' C342 H343'c . . . 37.5(10) ? H342a C342 H342b . . . 108.5(7) ? H342a C342 H342c . . . 108.3(7) ? H342a C342 H342'b . . . 110.3(6) ? H342a C342 H343'c . . . 98.1(6) ? H342b C342 H342c . . . 107.8(7) ? H342b C342 H342'b . . . 128.9(7) ? H342b C342 H343'c . . . 36.9(3) ? H342c C342 H342'b . . . 27.6(2) ? H342c C342 H343'c . . . 142.7(7) ? H342'b C342 H343'c . . . 151.5(6) ? C341 C343 C343' . . . 57.5(14) ? C341 C343 C344' . . . 58.7(9) ? C341 C343 H343a . . . 110.1(6) ? C341 C343 H343b . . . 110.0(7) ? C341 C343 H343c . . . 109.1(6) ? C341 C343 H343'a . . . 79.2(4) ? C341 C343 H343'b . . . 95.5(6) ? C343' C343 C344' . . . 114.8(16) ? C343' C343 H343a . . . 91.7(15) ? C343' C343 H343b . . . 157.9(16) ? C343' C343 H343c . . . 64.2(14) ? C343' C343 H343'a . . . 45.1(14) ? C343' C343 H343'b . . . 53.7(14) ? C344' C343 H343a . . . 97.7(10) ? C344' C343 H343b . . . 61.2(9) ? C344' C343 H343c . . . 154.0(10) ? C344' C343 H343'a . . . 110.8(9) ? C344' C343 H343'b . . . 144.9(11) ? H343a C343 H343b . . . 110.3(7) ? H343a C343 H343c . . . 108.3(8) ? H343a C343 H343'a . . . 46.7(3) ? H343a C343 H343'b . . . 114.5(8) ? H343b C343 H343c . . . 109.1(7) ? H343b C343 H343'a . . . 156.3(7) ? H343b C343 H343'b . . . 115.5(8) ? H343c C343 H343'a . . . 87.0(6) ? H343c C343 H343'b . . . 13.56(12) ? H343'a C343 H343'b . . . 84.1(6) ? C341 C344 C342' . . . 63.2(12) ? C341 C344 C344' . . . 70.2(11) ? C341 C344 H344a . . . 110.7(7) ? C341 C344 H344b . . . 109.4(7) ? C341 C344 H344c . . . 110.2(7) ? C341 C344 H342'c . . . 90.8(5) ? C342' C344 C344' . . . 132.9(16) ? C342' C344 H344a . . . 103.2(13) ? C342' C344 H344b . . . 52.0(12) ? C342' C344 H344c . . . 146.1(14) ? C342' C344 H342'c . . . 41.3(12) ? C344' C344 H344a . . . 99.1(12) ? C344' C344 H344b . . . 150.2(13) ? C344' C344 H344c . . . 49.1(11) ? C344' C344 H342'c . . . 137.2(12) ? H344a C344 H344b . . . 108.2(8) ? H344a C344 H344c . . . 109.8(8) ? H344a C344 H342'c . . . 123.6(7) ? H344b C344 H344c . . . 108.5(8) ? H344b C344 H342'c . . . 20.0(2) ? H344c C344 H342'c . . . 110.0(7) ? C341 C342' C342 . . . 61.7(11) ? C341 C342' C344 . . . 64.0(12) ? C341 C342' H342c . . . 91.9(15) ? C341 C342' H344b . . . 105(2) ? C341 C342' H342'a . . . 112(2) ? C341 C342' H342'b . . . 110(2) ? C341 C342' H342'c . . . 111(2) ? C342 C342' C344 . . . 115.9(18) ? C342 C342' H342c . . . 36.5(7) ? C342 C342' H344b . . . 161(2) ? C342 C342' H342'a . . . 88.6(19) ? C342 C342' H342'b . . . 63.3(14) ? C342 C342' H342'c . . . 162(3) ? C344 C342' H342c . . . 152(2) ? C344 C342' H344b . . . 46.0(11) ? C344 C342' H342'a . . . 82(2) ? C344 C342' H342'b . . . 171(3) ? C344 C342' H342'c . . . 70.9(17) ? H342c C342' H344b . . . 162(2) ? H342c C342' H342'a . . . 96(2) ? H342c C342' H342'b . . . 27.4(8) ? H342c C342' H342'c . . . 134(3) ? H344b C342' H342'a . . . 85(2) ? H344b C342' H342'b . . . 135(3) ? H344b C342' H342'c . . . 31.7(8) ? H342'a C342' H342'b . . . 107(3) ? H342'a C342' H342'c . . . 110(3) ? H342'b C342' H342'c . . . 107(3) ? C341 C343' C342 . . . 66.5(12) ? C341 C343' C343 . . . 78.2(16) ? C341 C343' H343a . . . 94.9(16) ? C341 C343' H343c . . . 116(2) ? C341 C343' H343'a . . . 106(2) ? C341 C343' H343'b . . . 109(2) ? C341 C343' H343'c . . . 110(2) ? C342 C343' C343 . . . 141(2) ? C342 C343' H343a . . . 124.5(17) ? C342 C343' H343c . . . 164(2) ? C342 C343' H343'a . . . 91.8(18) ? C342 C343' H343'b . . . 159(3) ? C342 C343' H343'c . . . 53.5(13) ? C343 C343' H343a . . . 39.8(9) ? C343 C343' H343c . . . 51.4(12) ? C343 C343' H343'a . . . 81(2) ? C343 C343' H343'b . . . 50.5(13) ? C343 C343' H343'c . . . 164(3) ? H343a C343' H343c . . . 71.8(14) ? H343a C343' H343'a . . . 41.6(10) ? H343a C343' H343'b . . . 75.8(17) ? H343a C343' H343'c . . . 147(2) ? H343c C343' H343'a . . . 102(2) ? H343c C343' H343'b . . . 7.8(3) ? H343c C343' H343'c . . . 113(2) ? H343'a C343' H343'b . . . 109(3) ? H343'a C343' H343'c . . . 109(2) ? H343'b C343' H343'c . . . 114(3) ? C341 C344' C343 . . . 52.6(8) ? C341 C344' C344 . . . 57.1(10) ? C341 C344' H344c . . . 92.3(16) ? C341 C344' H344'a . . . 108.7(19) ? C341 C344' H344'b . . . 110(2) ? C341 C344' H344'c . . . 112(2) ? C343 C344' C344 . . . 99.0(14) ? C343 C344' H344c . . . 141(2) ? C343 C344' H344'a . . . 92.2(17) ? C343 C344' H344'b . . . 159(2) ? C343 C344' H344'c . . . 71.5(15) ? C344 C344' H344c . . . 41.8(9) ? C344 C344' H344'a . . . 76.4(16) ? C344 C344' H344'b . . . 75.7(16) ? C344 C344' H344'c . . . 169(3) ? H344c C344' H344'a . . . 82.3(18) ? H344c C344' H344'b . . . 36.7(9) ? H344c C344' H344'c . . . 147(3) ? H344'a C344' H344'b . . . 106(2) ? H344'a C344' H344'c . . . 109(2) ? H344'b C344' H344'c . . . 111(2) ? C34 C35 C36 . . . 122.5(4) ? C34 C35 H35 . . . 118.6(4) ? C36 C35 H35 . . . 119.0(4) ? C31 C36 C35 . . . 120.9(4) ? C31 C36 S3 . . . 120.4(3) ? C35 C36 S3 . . . 118.2(3) ? C22 S3 C36 . . . 106.0(2) ? K O41 C41 . . . 132.5(3) ? K O41 H41 . . . 117(3) ? C41 O41 H41 . . . 110(3) ? O41 C41 C42 . . . 119.2(4) ? O41 C41 C46 . . . 121.6(4) ? C42 C41 C46 . . . 119.2(4) ? S1 C42 C41 . . . 121.0(3) ? S1 C42 C43 . . . 119.4(3) ? C41 C42 C43 . . . 119.5(4) ? C42 C43 C44 . . . 122.2(4) ? C42 C43 H43 . . . 119.3(4) ? C44 C43 H43 . . . 118.5(4) ? C43 C44 C441 . . . 120.8(5) ? C43 C44 C45 . . . 117.2(4) ? C441 C44 C45 . . . 121.9(5) ? C44 C441 C442 . . . 113.2(7) ? C44 C441 C443 . . . 102.6(6) ? C44 C441 C444 . . . 118.4(7) ? C44 C441 C442' . . . 103.2(7) ? C44 C441 C443' . . . 116.8(8) ? C44 C441 C444' . . . 109.6(6) ? C442 C441 C443 . . . 94.1(8) ? C442 C441 C444 . . . 122.4(9) ? C442 C441 C442' . . . 66.3(8) ? C442 C441 C443' . . . 45.0(10) ? C442 C441 C444' . . . 137.1(8) ? C443 C441 C444 . . . 97.9(12) ? C443 C441 C442' . . . 152.3(7) ? C443 C441 C443' . . . 49.1(8) ? C443 C441 C444' . . . 77.9(7) ? C444 C441 C442' . . . 78.4(11) ? C444 C441 C443' . . . 120.5(11) ? C444 C441 C444' . . . 24.3(10) ? C442' C441 C443' . . . 109.0(9) ? C442' C441 C444' . . . 102.6(7) ? C443' C441 C444' . . . 114.1(10) ? C441 C442 C442' . . . 60.8(8) ? C441 C442 C443' . . . 58.5(12) ? C441 C442 H442a . . . 109.0(14) ? C441 C442 H442b . . . 106.0(13) ? C441 C442 H442c . . . 110.9(12) ? C441 C442 H443'a . . . 81.8(9) ? C441 C442 H443'b . . . 104.3(13) ? C442' C442 C443' . . . 116.4(15) ? C442' C442 H442a . . . 92.0(12) ? C442' C442 H442b . . . 55.4(9) ? C442' C442 H442c . . . 153.8(13) ? C442' C442 H443'a . . . 110.5(11) ? C442' C442 H443'b . . . 151.3(14) ? C443' C442 H442a . . . 90.6(15) ? C443' C442 H442b . . . 160.3(17) ? C443' C442 H442c . . . 69.4(14) ? C443' C442 H443'a . . . 44.6(10) ? C443' C442 H443'b . . . 64.0(14) ? H442a C442 H442b . . . 106.8(14) ? H442a C442 H442c . . . 113.9(17) ? H442a C442 H443'a . . . 46.0(7) ? H442a C442 H443'b . . . 116.6(19) ? H442b C442 H442c . . . 109.9(16) ? H442b C442 H443'a . . . 151.9(13) ? H442b C442 H443'b . . . 113.5(18) ? H442c C442 H443'a . . . 91.5(13) ? H442c C442 H443'b . . . 6.6(2) ? H443'a C442 H443'b . . . 89.7(14) ? C441 C443 C443' . . . 47.8(9) ? C441 C443 H443a . . . 108.0(11) ? C441 C443 H443b . . . 107.8(12) ? C441 C443 H443c . . . 110.5(11) ? C441 C443 H443'c . . . 79.6(10) ? C443' C443 H443a . . . 86.2(12) ? C443' C443 H443b . . . 75.0(12) ? C443' C443 H443c . . . 157.0(16) ? C443' C443 H443'c . . . 37.9(9) ? H443a C443 H443b . . . 107.6(13) ? H443a C443 H443c . . . 111.3(16) ? H443a C443 H443'c . . . 93.8(11) ? H443b C443 H443c . . . 111.5(14) ? H443b C443 H443'c . . . 37.7(5) ? H443c C443 H443'c . . . 147.1(15) ? C441 C444 C442' . . . 57.6(9) ? C441 C444 C444' . . . 89.7(19) ? C441 C444 H444a . . . 112.3(14) ? C441 C444 H444b . . . 108.5(13) ? C441 C444 H444c . . . 110.3(18) ? C441 C444 H444'a . . . 115.6(15) ? C441 C444 H444'c . . . 122.8(12) ? C442' C444 C444' . . . 147(2) ? C442' C444 H444a . . . 97.0(15) ? C442' C444 H444b . . . 154.8(13) ? C442' C444 H444c . . . 65.4(13) ? C442' C444 H444'a . . . 129.8(12) ? C442' C444 H444'c . . . 119.8(18) ? C444' C444 H444a . . . 102(3) ? C444' C444 H444b . . . 24.9(14) ? C444' C444 H444c . . . 130(2) ? C444' C444 H444'a . . . 67(2) ? C444' C444 H444'c . . . 70(2) ? H444a C444 H444b . . . 108(2) ? H444a C444 H444c . . . 111.1(16) ? H444a C444 H444'a . . . 35.2(7) ? H444a C444 H444'c . . . 123.9(18) ? H444b C444 H444c . . . 106.3(14) ? H444b C444 H444'a . . . 74.2(16) ? H444b C444 H444'c . . . 46.5(9) ? H444c C444 H444'a . . . 131.2(15) ? H444c C444 H444'c . . . 59.7(10) ? H444'a C444 H444'c . . . 105(2) ? C441 C442' C442 . . . 52.8(7) ? C441 C442' C444 . . . 43.9(6) ? C441 C442' H442b . . . 80.6(6) ? C441 C442' H442'a . . . 111.4(10) ? C441 C442' H442'b . . . 109.5(10) ? C441 C442' H442'c . . . 110.3(10) ? C442 C442' C444 . . . 86.8(9) ? C442 C442' H442b . . . 33.8(6) ? C442 C442' H442'a . . . 83.9(9) ? C442 C442' H442'b . . . 162.0(12) ? C442 C442' H442'c . . . 79.5(10) ? C444 C442' H442b . . . 120.1(9) ? C444 C442' H442'a . . . 92.1(9) ? C444 C442' H442'b . . . 79.7(9) ? C444 C442' H442'c . . . 152.4(12) ? H442b C442' H442'a . . . 88.8(9) ? H442b C442' H442'b . . . 154.0(12) ? H442b C442' H442'c . . . 47.1(6) ? H442'a C442' H442'b . . . 108.3(12) ? H442'a C442' H442'c . . . 109.9(13) ? H442'b C442' H442'c . . . 107.4(12) ? C441 C443' C442 . . . 76.5(13) ? C441 C443' C443 . . . 83.1(11) ? C441 C443' H442a . . . 93.0(10) ? C441 C443' H442c . . . 108.4(12) ? C441 C443' H443b . . . 109.1(11) ? C441 C443' H443'a . . . 109.1(14) ? C441 C443' H443'b . . . 103.1(13) ? C441 C443' H443'c . . . 116.3(16) ? C442 C443' C443 . . . 159.5(18) ? C442 C443' H442a . . . 39.8(8) ? C442 C443' H442c . . . 46.5(10) ? C442 C443' H443b . . . 151.3(16) ? C442 C443' H443'a . . . 80.1(13) ? C442 C443' H443'b . . . 41.7(10) ? C442 C443' H443'c . . . 150(2) ? C443 C443' H442a . . . 143.1(14) ? C443 C443' H442c . . . 145.2(15) ? C443 C443' H443b . . . 39.3(7) ? C443 C443' H443'a . . . 106.6(14) ? C443 C443' H443'b . . . 148.0(16) ? C443 C443' H443'c . . . 44.0(9) ? H442a C443' H442c . . . 70.7(8) ? H442a C443' H443b . . . 156.8(13) ? H442a C443' H443'a . . . 40.4(6) ? H442a C443' H443'b . . . 68.7(9) ? H442a C443' H443'c . . . 149.9(17) ? H442c C443' H443b . . . 107.1(12) ? H442c C443' H443'a . . . 100.5(14) ? H442c C443' H443'b . . . 5.61(12) ? H442c C443' H443'c . . . 103.9(15) ? H443b C443' H443'a . . . 121.7(14) ? H443b C443' H443'b . . . 111.2(13) ? H443b C443' H443'c . . . 7.2(5) ? H443'a C443' H443'b . . . 100.9(14) ? H443'a C443' H443'c . . . 117.0(17) ? H443'b C443' H443'c . . . 108.3(16) ? C441 C444' C444 . . . 65.9(18) ? C441 C444' H444a . . . 89.4(7) ? C441 C444' H444b . . . 143.7(17) ? C441 C444' H444c . . . 81.8(7) ? C441 C444' H444'a . . . 108.8(10) ? C441 C444' H444'b . . . 109.7(10) ? C441 C444' H444'c . . . 110.8(10) ? C444 C444' H444a . . . 48.0(16) ? C444 C444' H444b . . . 123(3) ? C444 C444' H444c . . . 30.7(16) ? C444 C444' H444'a . . . 76.3(18) ? C444 C444' H444'b . . . 175(2) ? C444 C444' H444'c . . . 70.1(18) ? H444a C444' H444b . . . 123.4(17) ? H444a C444' H444c . . . 70.8(6) ? H444a C444' H444'a . . . 28.7(3) ? H444a C444' H444'b . . . 135.5(11) ? H444a C444' H444'c . . . 98.2(10) ? H444b C444' H444c . . . 94.0(15) ? H444b C444' H444'a . . . 107.5(17) ? H444b C444' H444'b . . . 59.5(11) ? H444b C444' H444'c . . . 54.4(12) ? H444c C444' H444'a . . . 94.8(9) ? H444c C444' H444'b . . . 149.2(12) ? H444c C444' H444'c . . . 39.9(5) ? H444'a C444' H444'b . . . 107.5(11) ? H444'a C444' H444'c . . . 109.3(12) ? H444'b C444' H444'c . . . 110.7(12) ? C44 C45 C46 . . . 122.2(4) ? C44 C45 H45 . . . 118.6(4) ? C46 C45 H45 . . . 119.2(4) ? C41 C46 C45 . . . 119.6(4) ? C41 C46 S4 . . . 121.1(3) ? C45 C46 S4 . . . 118.9(3) ? C32 S4 C46 . . . 105.92(18) ? C2 C1 H1a . . . 112.2(8) ? C2 C1 H1b . . . 112.7(10) ? C2 C1 H1c . . . 112.1(8) ? H1a C1 H1b . . . 106.4(8) ? H1a C1 H1c . . . 106.1(10) ? H1b C1 H1c . . . 107.0(8) ? C1 C2 O3 . . . 110.7(7) ? C1 C2 H2a . . . 108.6(9) ? C1 C2 H2b . . . 109.3(12) ? O3 C2 H2a . . . 109.5(11) ? O3 C2 H2b . . . 109.7(8) ? H2a C2 H2b . . . 109.0(8) ? K O3 C2 . . . 123.4(6) ? K O3 C4 . . . 119.5(5) ? C2 O3 C4 . . . 113.4(7) ? O3 C4 C5 . . . 110.0(9) ? O3 C4 H4a . . . 111.7(10) ? O3 C4 H4b . . . 111.4(10) ? C5 C4 H4a . . . 108.6(11) ? C5 C4 H4b . . . 107.1(11) ? H4a C4 H4b . . . 107.8(11) ? C4 C5 H5a . . . 110.5(11) ? C4 C5 H5b . . . 109.8(11) ? C4 C5 H5c . . . 107.7(10) ? H5a C5 H5b . . . 111.1(12) ? H5a C5 H5c . . . 108.2(12) ? H5b C5 H5c . . . 109.4(13) ? K O0 H0 . . . 107.59(9) ? K O0 K . . '4 556' 103.39(17) ? K O0 H0 . . '4 556' 119.88(6) ? H0 O0 K . . '4 556' 119.85(7) ? H0 O0 H0 . . '4 556' 99.6(5) ? K O0 H0 '4 556' . '4 556' 107.61(8) ? C01 O01 O01' . . . 27.4(9) ? C01 O01 H01 . . . 135.0(8) ? C01 O01 H01' . . . 54.3(7) ? O01' O01 H01 . . . 139.1(9) ? O01' O01 H01' . . . 33.4(7) ? H01 O01 H01' . . . 108.9(5) ? O01 C01 O01' . . . 41.0(14) ? O01 C01 C01' . . . 121.9(18) ? O01 C01 H01a . . . 108.4(12) ? O01 C01 H01b . . . 114.9(15) ? O01 C01 H01c . . . 118(2) ? O01 C01 H01'a . . . 110.9(11) ? O01 C01 H01'c . . . 157.9(14) ? O01' C01 C01' . . . 111(2) ? O01' C01 H01a . . . 137(2) ? O01' C01 H01b . . . 79.7(18) ? O01' C01 H01c . . . 118(3) ? O01' C01 H01'a . . . 139.6(19) ? O01' C01 H01'c . . . 122(2) ? C01' C01 H01a . . . 52.1(17) ? C01' C01 H01b . . . 46.6(16) ? C01' C01 H01c . . . 120(3) ? C01' C01 H01'a . . . 51.7(16) ? C01' C01 H01'c . . . 42.9(15) ? H01a C01 H01b . . . 99(2) ? H01a C01 H01c . . . 102(2) ? H01a C01 H01'a . . . 2.57(12) ? H01a C01 H01'c . . . 75.4(16) ? H01b C01 H01c . . . 112.0(18) ? H01b C01 H01'a . . . 98(2) ? H01b C01 H01'c . . . 43.7(10) ? H01c C01 H01'a . . . 100.1(18) ? H01c C01 H01'c . . . 81.3(15) ? H01'a C01 H01'c . . . 73.4(14) ? O01 O01' C01 . . . 111.6(18) ? O01 O01' C01' . . . 121.4(13) ? O01 O01' H01b . . . 149.1(13) ? O01 O01' H01' . . . 77.1(12) ? C01 O01' C01' . . . 34.1(17) ? C01 O01' H01b . . . 52.3(17) ? C01 O01' H01' . . . 130(2) ? C01' O01' H01b . . . 29.5(7) ? C01' O01' H01' . . . 98.1(15) ? H01b O01' H01' . . . 94.3(13) ? C01 C01' O01' . . . 34.6(15) ? C01 C01' H01a . . . 75.0(18) ? C01 C01' H01b . . . 71.7(18) ? C01 C01' H01'a . . . 81.0(18) ? C01 C01' H01'b . . . 140(2) ? C01 C01' H01'c . . . 97.7(19) ? O01' C01' H01a . . . 99.6(14) ? O01' C01' H01b . . . 53.2(12) ? O01' C01' H01'a . . . 106.4(14) ? O01' C01' H01'b . . . 108.2(14) ? O01' C01' H01'c . . . 110.1(15) ? H01a C01' H01b . . . 146(2) ? H01a C01' H01'a . . . 6.84(14) ? H01a C01' H01'b . . . 111.5(17) ? H01a C01' H01'c . . . 112.8(17) ? H01b C01' H01'a . . . 152(2) ? H01b C01' H01'b . . . 97.2(17) ? H01b C01' H01'c . . . 68.0(13) ? H01'a C01' H01'b . . . 109.0(16) ? H01'a C01' H01'c . . . 109.2(16) ? H01'b C01' H01'c . . . 113.7(16) ? C242 H242a C242' . . . 33.0(10) ? C242 H242a H242'a . . . 76.0(7) ? C242' H242a H242'a . . . 44.3(6) ? C242 H242c C242' . . . 48.6(18) ? C242 H242c H242'b . . . 68.3(7) ? C242 H242c H242'c . . . 118.9(7) ? C242' H242c H242'b . . . 107.4(16) ? C242' H242c H242'c . . . 70.4(16) ? H242'b H242c H242'c . . . 140.756(3) ? C243 H243a C243' . . . 45.6(11) ? C243 H243a H243'a . . . 95.8(9) ? C243' H243a H243'a . . . 50.5(6) ? C243 H243c C243' . . . 56.6(12) ? C243 H243c H243'b . . . 37.8(9) ? C243' H243c H243'b . . . 93.0(8) ? C244 H244a C244' . . . 33.0(8) ? C244 H244a H244'a . . . 80.3(7) ? C244' H244a H244'a . . . 47.5(5) ? C244 H244b H244'b . . . 41.9(6) ? C244 H244c C244' . . . 47.1(11) ? C244 H244c H244'b . . . 43.0(6) ? C244 H244c H244'c . . . 112.9(6) ? C244' H244c H244'b . . . 86.9(9) ? C244' H244c H244'c . . . 66.7(9) ? H244'b H244c H244'c . . . 140.4930 ? C242 H242'a C242' . . . 43.0(12) ? C242 H242'a H242a . . . 62.0(6) ? C242' H242'a H242a . . . 103.6(10) ? C242 H242'b C242' . . . 44.7(11) ? C242 H242'b H242c . . . 72.4(7) ? C242' H242'b H242c . . . 33.4(8) ? C242' H242'c H242c . . . 33.7(8) ? C243 H243'a C243' . . . 43.4(10) ? C243 H243'a H243a . . . 46.6(6) ? C243' H243'a H243a . . . 89.8(9) ? C243 H243'b C243' . . . 60.7(13) ? C243 H243'b H243c . . . 126.7(12) ? C243' H243'b H243c . . . 67.7(7) ? C244 H244'a C244' . . . 38.1(9) ? C244 H244'a H244a . . . 54.9(5) ? C244' H244'a H244a . . . 92.9(7) ? C244 H244'b C244' . . . 46.2(12) ? C244 H244'b H244b . . . 75.3(10) ? C244 H244'b H244c . . . 91.7(10) ? C244' H244'b H244b . . . 119.1(7) ? C244' H244'b H244c . . . 49.1(7) ? H244b H244'b H244c . . . 166.7690 ? C244' H244'c H244c . . . 45.8(7) ? C342 H342b H343'c . . . 91.6(4) ? C342 H342c C342' . . . 79.1(11) ? C342 H342c H342'b . . . 115.4(4) ? C342' H342c H342'b . . . 37.6(11) ? C343 H343a C343' . . . 48.5(11) ? C343 H343a H343'a . . . 89.3(5) ? C343' H343a H343'a . . . 40.9(10) ? C343 H343c C343' . . . 64.5(14) ? C343 H343c H343'b . . . 63.7(4) ? C343' H343c H343'b . . . 33.0(13) ? C344 H344b C342' . . . 82.0(15) ? C344 H344b H342'c . . . 123.7(5) ? C342' H344b H342'c . . . 63.3(15) ? C344 H344c C344' . . . 89.1(14) ? C344 H344c H344'b . . . 140.1(5) ? C344' H344c H344'b . . . 61.7(13) ? C342 H342'b C342' . . . 79.3(16) ? C342 H342'b H342c . . . 37.0(3) ? C342' H342'b H342c . . . 115.0(16) ? C344 H342'c C342' . . . 67.8(17) ? C344 H342'c H344b . . . 36.3(3) ? C342' H342'c H344b . . . 85.0(16) ? C343 H343'a C343' . . . 53.6(15) ? C343 H343'a H343a . . . 44.0(3) ? C343' H343'a H343a . . . 97.5(15) ? C343 H343'b C343' . . . 75.8(17) ? C343 H343'b H343c . . . 102.7(5) ? C343' H343'b H343c . . . 139.2(16) ? C342 H343'c C343' . . . 89.0(16) ? C342 H343'c H342b . . . 51.5(3) ? C343' H343'c H342b . . . 139.2(16) ? C344' H344'b H344c . . . 81.5(15) ? C442 H442a C443' . . . 49.6(12) ? C442 H442a H443'a . . . 89.5(10) ? C443' H442a H443'a . . . 39.9(6) ? C442 H442b C442' . . . 90.8(11) ? C442 H442c C443' . . . 64.1(13) ? C442 H442c H443'b . . . 33.7(10) ? C443' H442c H443'b . . . 39.3(8) ? C443 H443b C443' . . . 65.7(11) ? C443 H443b H443'c . . . 72.0(9) ? C443' H443b H443'c . . . 10.0(6) ? C444 H444a C444' . . . 30.2(15) ? C444 H444a H444'a . . . 81.1(15) ? C444' H444a H444'a . . . 51.3(5) ? C444 H444b C444' . . . 32.4(17) ? C444 H444b H444'b . . . 121.6(10) ? C444 H444b H444'c . . . 62.8(11) ? C444' H444b H444'b . . . 89.4(14) ? C444' H444b H444'c . . . 93.7(14) ? H444'b H444b H444'c . . . 157.9080(14) ? C444 H444c C444' . . . 19.7(12) ? C444 H444c H444'c . . . 58.9(11) ? C444' H444c H444'c . . . 39.6(5) ? C442 H443'a C443' . . . 55.3(11) ? C442 H443'a H442a . . . 44.5(6) ? C443' H443'a H442a . . . 99.8(10) ? C442 H443'b C443' . . . 74.3(15) ? C442 H443'b H442c . . . 139.7(12) ? C443' H443'b H442c . . . 135.1(9) ? C443 H443'c C443' . . . 98.1(14) ? C443 H443'c H443b . . . 70.3(8) ? C443' H443'c H443b . . . 162.8(11) ? C444 H444'a C444' . . . 36.6(12) ? C444 H444'a H444a . . . 63.7(10) ? C444' H444'a H444a . . . 99.9(7) ? C444' H444'b H444b . . . 31.2(8) ? C444 H444'c C444' . . . 39.5(16) ? C444 H444'c H444b . . . 70.7(14) ? C444 H444'c H444c . . . 61.3(14) ? C444' H444'c H444b . . . 31.9(7) ? C444' H444'c H444c . . . 100.5(7) ? H444b H444'c H444c . . . 131.977(3) ? C01 H01a C01' . . . 52.9(16) ? C01 H01a H01'a . . . 155.7(10) ? C01' H01a H01'a . . . 119.8(11) ? C01 H01b O01' . . . 48.0(16) ? C01 H01b C01' . . . 61.7(19) ? C01 H01b H01'c . . . 92.6(13) ? O01' H01b C01' . . . 97.3(15) ? O01' H01b H01'c . . . 138.4(7) ? C01' H01b H01'c . . . 66.9(13) ? O01 H01' O01' . . . 69.5(11) ? C01 H01'a C01' . . . 47.2(15) ? C01 H01'a H01a . . . 21.7(8) ? C01' H01'a H01a . . . 53.3(10) ? C01 H01'c C01' . . . 39.4(13) ? C01 H01'c H01b . . . 43.6(8) ? C01' H01'c H01b . . . 45.1(10) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag K K 4.3681(14) . '4 556' ? K C11 3.819(4) . . ? K S1 3.3352(14) . . ? K C31 3.455(4) . '4 556' ? K C32 3.799(4) . '4 556' ? K O41 3.564(3) . '4 556' ? K C41 3.724(4) . . ? K S4 3.4805(14) . '4 556' ? K C1 3.721(8) . . ? K C2 3.716(8) . . ? K C4 3.648(12) . . ? K C5 3.480(10) . . ? K H11 3.06(7) . . ? K H41 3.13(5) . . ? K H41 3.12(5) . '4 556' ? K H1c 3.2093(10) . . ? K H5b 2.9611(10) . . ? K H5c 3.4169(10) . . ? K H0 3.3783(10) . '4 556' ? K H0 3.2168(10) . . ? O11 C12 2.407(5) . . ? O11 C16 2.391(5) . . ? O11 S1 3.030(3) . . ? O11 O21 2.682(4) . . ? O11 S2 3.020(3) . . ? O11 O41 2.882(4) . . ? C11 C13 2.409(6) . . ? C11 C14 2.834(6) . . ? C11 C15 2.417(6) . . ? C11 S1 2.789(4) . . ? C11 S2 2.763(4) . . ? C11 H11 1.91(7) . . ? C12 C14 2.430(6) . . ? C12 C15 2.760(6) . . ? C12 C16 2.404(6) . . ? C12 C26 2.848(6) . . ? C12 H11 2.57(7) . . ? C12 H13 2.037(4) . . ? C13 C141 2.554(7) . . ? C13 C15 2.375(6) . . ? C13 C16 2.762(6) . . ? C13 S2 2.748(5) . . ? C14 C142 2.511(8) . . ? C14 C143 2.505(7) . . ? C14 C144 2.534(9) . . ? C14 C16 2.440(6) . . ? C14 H13 2.042(4) . . ? C14 H142b 2.671(4) . . ? C14 H143c 2.651(4) . . ? C14 H15 2.042(4) . . ? C141 C15 2.577(6) . . ? C141 H13 2.685(5) . . ? C141 H142a 2.093(5) . . ? C141 H142b 2.092(5) . . ? C141 H142c 2.097(5) . . ? C141 H143a 2.063(5) . . ? C141 H143b 2.059(5) . . ? C141 H143c 2.054(5) . . ? C141 H144a 2.034(5) . . ? C141 H144b 2.026(5) . . ? C141 H144c 2.030(5) . . ? C142 C143 2.441(10) . . ? C142 C144 2.437(11) . . ? C142 H143a 2.696(7) . . ? C142 H143b 2.546(7) . . ? C142 H144a 2.577(8) . . ? C142 H144c 2.647(8) . . ? C143 C144 2.485(10) . . ? C143 H142b 2.631(7) . . ? C143 H142c 2.636(7) . . ? C143 H144a 2.689(7) . . ? C143 H144b 2.689(7) . . ? C144 C15 2.901(9) . . ? C144 H142a 2.635(8) . . ? C144 H142c 2.631(8) . . ? C144 H143a 2.606(7) . . ? C144 H15 2.525(8) . . ? C15 S1 2.747(4) . . ? C16 C42 2.805(6) . . ? C16 H15 2.040(4) . . ? S1 O41 3.009(3) . . ? S1 C41 2.788(4) . . ? S1 C43 2.747(5) . . ? O21 C22 2.405(5) . . ? O21 C26 2.380(5) . . ? O21 S2 3.048(3) . . ? O21 O31 2.470(4) . . ? O21 S3 3.064(3) . . ? O21 O01 2.772(6) . . ? O21 H11 1.89(7) . . ? C21 C23 2.428(6) . . ? C21 C24 2.855(6) . . ? C21 C25 2.433(6) . . ? C21 S2 2.796(4) . . ? C21 S3 2.784(5) . . ? C21 H21 1.94(6) . . ? C22 C24 2.442(6) . . ? C22 C25 2.760(6) . . ? C22 C26 2.400(6) . . ? C22 C36 2.860(6) . . ? C22 H21 2.67(6) . . ? C22 H23 2.040(5) . . ? C23 C241 2.563(6) . . ? C23 C243' 2.834(12) . . ? C23 C25 2.374(6) . . ? C23 C26 2.770(6) . . ? C23 S3 2.739(5) . . ? C23 H243'c 2.630(5) . . ? C24 C242 2.530(12) . . ? C24 C243 2.547(14) . . ? C24 C244 2.587(11) . . ? C24 C242' 2.414(12) . . ? C24 C243' 2.511(12) . . ? C24 C244' 2.450(13) . . ? C24 C26 2.447(6) . . ? C24 H23 2.050(4) . . ? C24 H242c 2.695(4) . . ? C24 H242'b 2.598(4) . . ? C24 H242'c 2.587(4) . . ? C24 H243'c 2.691(4) . . ? C24 H244'b 2.699(4) . . ? C24 H244'c 2.593(4) . . ? C24 H25 2.037(4) . . ? C241 C25 2.549(6) . . ? C241 H242a 2.045(4) . . ? C241 H242b 2.042(5) . . ? C241 H242c 2.041(5) . . ? C241 H243a 2.110(5) . . ? C241 H243b 2.107(5) . . ? C241 H243c 2.107(5) . . ? C241 H244a 2.106(4) . . ? C241 H244b 2.102(5) . . ? C241 H244c 2.102(5) . . ? C241 H242'a 2.104(4) . . ? C241 H242'b 2.100(5) . . ? C241 H242'c 2.100(5) . . ? C241 H243'a 2.066(4) . . ? C241 H243'b 2.062(5) . . ? C241 H243'c 2.062(5) . . ? C241 H244'a 2.018(5) . . ? C241 H244'b 2.013(5) . . ? C241 H244'c 2.013(5) . . ? C241 H25 2.694(4) . . ? C242 C243 2.49(2) . . ? C242 C244 2.450(16) . . ? C242 C244' 2.643(17) . . ? C242 H243a 2.616(12) . . ? C242 H244a 2.594(12) . . ? C242 H242'c 1.696(12) . . ? C242 H243'a 2.120(12) . . ? C242 H243'c 2.008(12) . . ? C243 C244 2.438(18) . . ? C243 C242' 2.86(2) . . ? C243 H242a 2.691(14) . . ? C243 H242b 2.688(15) . . ? C243 H244a 2.622(13) . . ? C243 H244c 2.585(14) . . ? C243 H243'c 1.774(15) . . ? C243 H244'a 2.080(14) . . ? C243 H244'c 2.003(14) . . ? C243 H443c 2.568(15) . '5 566' ? C244 C242' 2.154(17) . . ? C244 C243' 2.773(16) . . ? C244 C25 2.914(11) . . ? C244 H242a 2.543(11) . . ? C244 H242c 2.691(11) . . ? C244 H243a 2.672(11) . . ? C244 H243b 2.583(11) . . ? C244 H242'a 2.358(11) . . ? C244 H242'c 2.252(11) . . ? C244 H244'c 1.604(11) . . ? C244 H25 2.519(10) . . ? C242' C243' 2.47(2) . . ? C242' C244' 2.511(17) . . ? C242' H242b 1.571(16) . . ? C242' H244a 2.417(13) . . ? C242' H244b 2.166(15) . . ? C242' H243'c 2.642(16) . . ? C242' H244'b 2.640(14) . . ? C243' C244' 2.441(16) . . ? C243' H23 2.448(11) . . ? C243' H242a 2.220(12) . . ? C243' H242b 1.896(15) . . ? C243' H243b 1.833(14) . . ? C243' H242'b 2.646(14) . . ? C243' H244'a 2.597(12) . . ? C244' C25 2.934(13) . . ? C244' H243a 2.257(12) . . ? C244' H243b 1.908(12) . . ? C244' H244b 1.606(12) . . ? C244' H243'a 2.635(12) . . ? C244' H243'b 2.620(11) . . ? C244' H25 2.698(12) . . ? C25 S2 2.726(4) . . ? C26 H25 2.051(4) . . ? S2 H11 2.70(7) . . ? S2 H25 2.7873(11) . . ? O31 C32 2.398(5) . . ? O31 C36 2.394(5) . . ? O31 S3 3.037(3) . . ? O31 O41 2.561(4) . . ? O31 S4 3.059(3) . . ? O31 H21 1.67(6) . . ? O31 H41 1.74(5) . . ? C31 C33 2.437(6) . . ? C31 C34 2.864(6) . . ? C31 C35 2.434(6) . . ? C31 S3 2.771(4) . . ? C31 S4 2.789(4) . . ? C31 H21 2.66(6) . . ? C31 H41 2.69(5) . . ? C32 C34 2.456(6) . . ? C32 C35 2.774(6) . . ? C32 C36 2.409(6) . . ? C32 C46 2.838(6) . . ? C32 H33 2.041(4) . . ? C33 C341 2.553(6) . . ? C33 C343' 2.77(3) . . ? C33 C35 2.375(6) . . ? C33 C36 2.766(6) . . ? C33 S4 2.723(4) . . ? C33 H343'b 2.644(4) . . ? C34 C342 2.533(8) . . ? C34 C343 2.555(9) . . ? C34 C344 2.563(9) . . ? C34 C342' 2.38(3) . . ? C34 C343' 2.40(3) . . ? C34 C344' 2.47(3) . . ? C34 C36 2.446(6) . . ? C34 H33 2.042(4) . . ? C34 H342'b 2.565(4) . . ? C34 H342'c 2.540(4) . . ? C34 H343'b 2.543(4) . . ? C34 H343'c 2.623(4) . . ? C34 H344'b 2.615(4) . . ? C34 H35 2.037(4) . . ? C341 C35 2.570(7) . . ? C341 H33 2.689(5) . . ? C341 H342a 2.120(5) . . ? C341 H342b 2.117(5) . . ? C341 H342c 2.116(5) . . ? C341 H343a 2.087(5) . . ? C341 H343b 2.079(5) . . ? C341 H343c 2.085(5) . . ? C341 H344a 2.038(5) . . ? C341 H344b 2.035(5) . . ? C341 H344c 2.030(5) . . ? C341 H342'a 2.042(5) . . ? C341 H342'b 2.041(5) . . ? C341 H342'c 2.036(5) . . ? C341 H343'a 1.873(5) . . ? C341 H343'b 1.867(5) . . ? C341 H343'c 1.872(5) . . ? C341 H344'a 2.204(5) . . ? C341 H344'b 2.199(5) . . ? C341 H344'c 2.199(5) . . ? C342 C343 2.487(10) . . ? C342 C344 2.475(11) . . ? C342 H343a 2.664(7) . . ? C342 H343c 2.609(7) . . ? C342 H344a 2.664(7) . . ? C342 H344b 2.611(7) . . ? C342 H342'a 1.829(7) . . ? C342 H342'c 2.504(7) . . ? C342 H343'a 1.839(7) . . ? C342 H343'b 2.410(7) . . ? C343 C344 2.486(11) . . ? C343 C342' 2.90(3) . . ? C343 H342a 2.669(8) . . ? C343 H342b 2.664(8) . . ? C343 H344a 2.597(8) . . ? C343 H343'c 2.022(8) . . ? C343 H344'a 2.112(8) . . ? C343 H344'c 1.769(8) . . ? C344 C343' 2.59(3) . . ? C344 C35 2.937(9) . . ? C344 H342a 2.639(8) . . ? C344 H343a 2.616(8) . . ? C344 H342'a 1.523(8) . . ? C344 H342'b 2.303(8) . . ? C344 H343'a 2.615(8) . . ? C344 H344'a 1.526(8) . . ? C344 H344'b 1.503(8) . . ? C344 H344'c 2.333(8) . . ? C344 H35 2.559(8) . . ? C342' C343' 2.46(4) . . ? C342' C344' 2.52(4) . . ? C342' C35 2.91(3) . . ? C342' H342a 1.95(3) . . ? C342' H342b 2.49(3) . . ? C342' H344a 1.80(3) . . ? C342' H344c 2.18(3) . . ? C342' H343'a 2.64(3) . . ? C342' H343'c 2.63(3) . . ? C342' H344'b 2.64(3) . . ? C343' C344' 2.51(4) . . ? C343' H33 2.42(3) . . ? C343' H342a 1.81(3) . . ? C343' H342b 1.56(3) . . ? C343' H342c 2.44(3) . . ? C343' H343b 2.02(3) . . ? C343' H342'a 2.69(3) . . ? C344' C35 2.94(3) . . ? C344' H343a 2.17(2) . . ? C344' H343b 1.61(2) . . ? C344' H344a 1.83(2) . . ? C344' H344b 2.31(2) . . ? C344' H342'c 2.59(3) . . ? C344' H343'a 2.64(2) . . ? C344' H343'b 2.61(2) . . ? C35 S3 2.736(5) . . ? C35 H342'c 2.573(4) . . ? C35 H344'b 2.599(4) . . ? C36 H35 2.043(4) . . ? O41 C42 2.379(5) . . ? O41 C46 2.406(5) . . ? O41 S4 3.057(3) . . ? C41 C43 2.407(6) . . ? C41 C44 2.818(6) . . ? C41 C45 2.407(6) . . ? C41 S4 2.777(4) . . ? C41 H41 1.82(5) . . ? C42 C44 2.431(6) . . ? C42 C45 2.769(6) . . ? C42 C46 2.420(6) . . ? C42 H43 2.036(4) . . ? C43 C441 2.558(8) . . ? C43 C442 2.986(13) . . ? C43 C443' 2.886(17) . . ? C43 C45 2.379(7) . . ? C43 C46 2.769(6) . . ? C43 H443'b 2.700(5) . . ? C44 C442 2.580(15) . . ? C44 C443 2.628(16) . . ? C44 C444 2.523(15) . . ? C44 C442' 2.539(13) . . ? C44 C443' 2.471(17) . . ? C44 C444' 2.508(13) . . ? C44 C46 2.429(6) . . ? C44 H43 2.042(5) . . ? C44 H442'c 2.651(5) . . ? C44 H443'b 2.641(5) . . ? C44 H443'c 2.674(5) . . ? C44 H444'b 2.699(5) . . ? C44 H444'c 2.696(5) . . ? C44 H45 2.034(5) . . ? C441 C45 2.566(8) . . ? C441 H43 2.691(6) . . ? C441 H442a 2.056(6) . . ? C441 H442b 2.050(8) . . ? C441 H442c 2.052(7) . . ? C441 H443a 2.304(8) . . ? C441 H443b 2.299(8) . . ? C441 H443c 2.303(9) . . ? C441 H444a 1.944(6) . . ? C441 H444b 1.944(7) . . ? C441 H444c 1.940(7) . . ? C441 H442'a 2.218(7) . . ? C441 H442'b 2.216(8) . . ? C441 H442'c 2.212(9) . . ? C441 H443'a 1.900(6) . . ? C441 H443'b 1.894(7) . . ? C441 H443'c 1.899(7) . . ? C441 H444'a 2.053(7) . . ? C441 H444'b 2.052(8) . . ? C441 H444'c 2.050(7) . . ? C442 C443 2.47(2) . . ? C442 C444 2.57(2) . . ? C442 C444' 2.86(2) . . ? C442 H43 2.668(13) . . ? C442 H443a 2.655(17) . . ? C442 H443b 2.511(16) . . ? C442 H444a 2.674(17) . . ? C442 H442'a 1.920(16) . . ? C442 H442'c 1.857(17) . . ? C442 H443'c 1.916(17) . . ? C443 C444 2.44(2) . . ? C443 C444' 2.111(18) . . ? C443 H442c 2.437(16) . . ? C443 H444a 2.608(14) . . ? C443 H444b 2.414(14) . . ? C443 H443'a 1.896(14) . . ? C443 H443'b 2.341(16) . . ? C443 H444'a 2.355(13) . . ? C443 H444'b 1.887(13) . . ? C444 C443' 2.38(2) . . ? C444 C45 2.950(15) . . ? C444 H442a 2.646(16) . . ? C444 H443a 2.58(2) . . ? C444 H443c 2.66(2) . . ? C444 H442'a 2.21(2) . . ? C444 H442'b 2.03(2) . . ? C444 H443'a 2.464(16) . . ? C444 H444'b 1.58(2) . . ? C444 H45 2.609(15) . . ? C442' C443' 2.49(2) . . ? C442' C444' 2.514(17) . . ? C442' H442a 2.040(13) . . ? C442' H442c 2.621(13) . . ? C442' H444a 2.273(12) . . ? C442' H444c 1.792(13) . . ? C442' H443'a 2.579(13) . . ? C442' H443'b 2.486(13) . . ? C442' H444'c 2.557(13) . . ? C443' C444' 2.42(2) . . ? C443' H43 2.543(16) . . ? C443' H442b 2.081(16) . . ? C443' H443a 1.631(16) . . ? C443' H443c 2.255(16) . . ? C443' H444a 2.479(16) . . ? C443' H442'a 2.660(16) . . ? C443' H444'a 2.552(16) . . ? C444' C45 2.919(12) . . ? C444' H443a 2.317(12) . . ? C444' H443c 2.158(12) . . ? C444' H442'b 2.595(12) . . ? C444' H443'a 2.592(12) . . ? C444' H45 2.613(12) . . ? C45 S4 2.732(5) . . ? C45 H444'c 2.671(4) . . ? C46 H41 2.50(5) . . ? C46 H45 2.034(4) . . ? S4 H33 2.7890(10) . . ? S4 H41 2.77(5) . . ? C1 O3 2.390(13) . . ? C1 H2a 1.979(11) . . ? C1 H2b 1.981(10) . . ? C2 C4 2.420(18) . . ? C2 H1a 2.032(14) . . ? C2 H1b 2.030(11) . . ? C2 H1c 2.026(13) . . ? C2 H4a 2.658(14) . . ? C2 H4b 2.643(13) . . ? O3 C5 2.394(12) . . ? O3 H1b 2.630(6) . . ? O3 H1c 2.621(6) . . ? O3 H2a 1.988(5) . . ? O3 H2b 1.983(5) . . ? O3 H4a 2.007(6) . . ? O3 H4b 2.005(6) . . ? O3 H5b 2.554(5) . . ? O3 H5c 2.587(6) . . ? C4 H2a 2.542(11) . . ? C4 H5a 2.017(12) . . ? C4 H5b 1.998(11) . . ? C4 H5c 1.997(12) . . ? C5 H4a 2.002(11) . . ? C5 H4b 1.986(14) . . ? O0 O01 2.787(6) . '4 556' ? O0 O01 2.788(6) . . ? O01 C01' 2.419(17) . . ? O01 H0 1.828(5) . . ? O01 H01a 2.398(5) . . ? O01 H01b 2.396(6) . . ? O01 H01c 2.389(7) . . ? O01 H01'a 2.519(5) . . ? C01 H01 2.53(2) . . ? C01 H01' 1.51(2) . . ? C01 H01'b 1.73(2) . . ? O01' H01 2.042(15) . . ? O01' H01a 1.850(14) . . ? O01' H01c 1.555(14) . . ? O01' H01'a 1.980(14) . . ? O01' H01'b 1.997(15) . . ? O01' H01'c 2.024(15) . . ? C01' H01c 1.557(17) . . ? C01' H01' 1.759(16) . . ? H11 H21 2.15(10) . . ? H13 H142b 2.39903(13) . . ? H13 H143b 2.27718(9) . . ? H142a H142b 1.55142(6) . . ? H142a H142c 1.55139(9) . . ? H142b H142c 1.55141(6) . . ? H142b H143b 2.37681(9) . . ? H143a H143b 1.55136(7) . . ? H143a H143c 1.55147(8) . . ? H143b H143c 1.55160(7) . . ? H143b H35 2.35248(10) . '5 566' ? H143c H23 2.34182(12) . '5 566' ? H144a H144b 1.55116(7) . . ? H144a H144c 1.55122(9) . . ? H144b H144c 1.55194(6) . . ? H144b H15 2.39708(11) . . ? H144c H15 2.22145(10) . . ? H23 H243c 2.24163(10) . . ? H23 H243'c 2.01836(12) . . ? H242a H242b 1.55137(6) . . ? H242a H242c 1.55142(6) . . ? H242a H244a 2.32197(9) . . ? H242a H242'b 1.71890(8) . . ? H242a H242'c 2.15293(8) . . ? H242a H243'a 1.96800(8) . . ? H242b H242c 1.55140(9) . . ? H242b H242'a 1.84893(8) . . ? H242b H242'b 1.07959(5) . . ? H242b H243'a 2.18962(11) . . ? H242b H243'c 1.52847(6) . . ? H242c H242'a 1.13102(5) . . ? H243a H243b 1.55130(7) . . ? H243a H243c 1.55140(8) . . ? H243a H243'b 1.36605(8) . . ? H243a H243'c 2.07670(8) . . ? H243a H244'a 1.98645(11) . . ? H243a H443c 2.13947(12) . '5 566' ? H243b H243c 1.55132(6) . . ? H243b H244c 2.35997(13) . . ? H243b H243'a 2.16474(8) . . ? H243b H243'b 1.24184(5) . . ? H243b H244'a 2.12932(9) . . ? H243b H244'c 1.52778(9) . . ? H243b H443c 2.17951(9) . '5 566' ? H243c H243'a 1.57767(9) . . ? H243c H243'c 1.29204(7) . . ? H244a H244b 1.55125(6) . . ? H244a H244c 1.55137(8) . . ? H244a H242'a 2.22755(11) . . ? H244a H244'b 1.42680(7) . . ? H244a H244'c 2.13227(10) . . ? H244b H244c 1.55143(7) . . ? H244b H242'c 1.84367(9) . . ? H244b H244'a 2.03311(7) . . ? H244b H244'c 2.35551(9) . . ? H244b H25 2.10851(13) . . ? H244c H244'a 1.30564(6) . . ? H242'a H242'b 1.55142(6) . . ? H242'a H242'c 1.55142(7) . . ? H242'b H242'c 1.55125(8) . . ? H243'a H243'b 1.55155(8) . . ? H243'a H243'c 1.55149(6) . . ? H243'b H243'c 1.55135(8) . . ? H244'a H244'b 1.55129(6) . . ? H244'a H244'c 1.55138(9) . . ? H244'b H244'c 1.55124(6) . . ? H244'b H25 2.18003(10) . . ? H33 H343c 2.29988(12) . . ? H33 H343'b 2.19100(11) . . ? H33 H343'c 2.22651(9) . . ? H342a H342b 1.55129(7) . . ? H342a H342c 1.55135(7) . . ? H342a H342'a 1.67945(8) . . ? H342a H342'b 1.98616(8) . . ? H342a H343'a 1.57959(7) . . ? H342a H343'c 1.65537(9) . . ? H342b H342c 1.55125(7) . . ? H342b H342'b 2.17710(9) . . ? H342b H343'a 2.08581(12) . . ? H342b H343'b 2.25542(9) . . ? H342c H342'a 1.82148(8) . . ? H342c H342'c 2.22476(11) . . ? H342c H343'c 2.07285(9) . . ? H343a H343b 1.55108(6) . . ? H343a H343c 1.55134(7) . . ? H343a H344a 2.37003(11) . . ? H343a H343'b 1.54483(7) . . ? H343a H343'c 2.32169(12) . . ? H343a H344'a 1.99655(9) . . ? H343a H344'c 2.24680(12) . . ? H343b H343c 1.55121(7) . . ? H343b H343'a 2.25994(9) . . ? H343b H343'b 1.54453(6) . . ? H343b H344'a 2.02287(10) . . ? H343b H344'c 1.08722(5) . . ? H343c H343'a 1.63102(9) . . ? H343c H343'c 1.70571(7) . . ? H344a H344b 1.55130(7) . . ? H344a H344c 1.55092(7) . . ? H344a H342'a 1.42809(6) . . ? H344a H342'c 2.04144(10) . . ? H344a H343'a 2.39307(10) . . ? H344a H344'a 1.35995(6) . . ? H344a H344'b 2.12720(9) . . ? H344b H344c 1.55089(6) . . ? H344b H342'a 1.35624(7) . . ? H344b H342'b 1.88416(8) . . ? H344b H344'b 2.10032(9) . . ? H344b H35 2.38518(9) . . ? H344c H342'c 1.90053(8) . . ? H344c H344'a 1.35671(5) . . ? H344c H344'c 1.91529(10) . . ? H344c H35 2.29525(11) . . ? H342'a H342'b 1.55152(8) . . ? H342'a H342'c 1.55142(7) . . ? H342'b H342'c 1.55129(7) . . ? H342'c H344'b 2.35217(9) . . ? H342'c H35 2.12769(8) . . ? H343'a H343'b 1.55136(8) . . ? H343'a H343'c 1.55136(8) . . ? H343'b H343'c 1.55127(6) . . ? H344'a H344'b 1.55117(6) . . ? H344'a H344'c 1.55131(8) . . ? H344'b H344'c 1.55121(6) . . ? H344'b H35 2.14850(12) . . ? H43 H442c 2.15727(12) . . ? H43 H443'b 2.16603(12) . . ? H442a H442b 1.55102(7) . . ? H442a H442c 1.55139(7) . . ? H442a H442'a 1.71934(8) . . ? H442a H442'c 2.32887(9) . . ? H442a H443'b 1.46718(7) . . ? H442a H443'c 2.25974(9) . . ? H442b H442c 1.55104(7) . . ? H442b H442'a 1.72304(7) . . ? H442b H442'b 2.37470(14) . . ? H442b H442'c 1.07299(5) . . ? H442b H443'a 2.26647(13) . . ? H442b H443'b 1.48020(7) . . ? H442c H443b 2.12824(12) . . ? H442c H443'a 1.64333(6) . . ? H442c H443'c 1.60897(9) . . ? H443a H443b 1.55155(6) . . ? H443a H443c 1.55145(7) . . ? H443a H443'a 1.60322(8) . . ? H443a H443'c 1.41076(5) . . ? H443a H444'a 2.14498(10) . . ? H443a H444'b 2.20355(11) . . ? H443b H443c 1.55122(8) . . ? H443b H443'a 2.13262(9) . . ? H443b H443'b 2.08875(12) . . ? H443c H444b 2.28011(9) . . ? H443c H443'c 1.80882(7) . . ? H443c H444'b 1.53824(7) . . ? H444a H444b 1.55111(7) . . ? H444a H444c 1.55159(5) . . ? H444a H442'a 2.11481(12) . . ? H444a H443'a 2.19482(13) . . ? H444a H444'b 2.01775(9) . . ? H444a H444'c 1.64088(7) . . ? H444b H444c 1.55136(9) . . ? H444b H444'a 1.21357(6) . . ? H444c H442'a 2.13796(8) . . ? H444c H442'b 1.40132(8) . . ? H444c H444'a 1.79969(8) . . ? H444c H444'b 2.30826(12) . . ? H444c H45 2.25288(12) . . ? H444c H2a 2.03277(9) . '6 446' ? H442'a H442'b 1.55150(6) . . ? H442'a H442'c 1.55131(7) . . ? H442'a H443'a 2.39545(10) . . ? H442'b H442'c 1.55140(8) . . ? H442'b H444'c 2.28024(13) . . ? H442'b H2a 2.18299(12) . '6 446' ? H443'a H443'b 1.55145(6) . . ? H443'a H443'c 1.55136(7) . . ? H443'a H444'a 2.35753(13) . . ? H443'b H443'c 1.55148(9) . . ? H444'a H444'b 1.55138(8) . . ? H444'a H444'c 1.55128(5) . . ? H444'b H444'c 1.55134(7) . . ? H444'c H45 2.08840(9) . . ? H1a H1b 1.55095(8) . . ? H1a H1c 1.55122(9) . . ? H1a H2a 2.31258(13) . . ? H1a H2b 2.30779(9) . . ? H1b H1c 1.55120(6) . . ? H1b H2a 2.31050(9) . . ? H1c H2b 2.31517(9) . . ? H2a H2b 1.55132(6) . . ? H4a H4b 1.55138(7) . . ? H4a H5a 2.29154(10) . . ? H4a H5c 2.26884(10) . . ? H4b H5a 2.26892(8) . . ? H4b H5b 2.29135(10) . . ? H5a H5b 1.55147(7) . . ? H5a H5c 1.55107(7) . . ? H5b H5c 1.55084(7) . . ? H5b H01 2.27523(9) . '4 556' ? H0 H0 1.49369(9) . '4 556' ? H0 H01 2.10961(8) . . ? H01 H01' 1.83056(7) . . ? H01a H01b 1.55193(8) . . ? H01a H01c 1.55143(7) . . ? H01a H01' 2.22355(10) . . ? H01a H01'b 1.51631(8) . . ? H01a H01'c 1.53399(6) . . ? H01b H01c 1.55174(7) . . ? H01b H01' 1.46531(5) . . ? H01b H01'a 1.64198(8) . . ? H01b H01'b 1.27400(5) . . ? H01c H01' 2.28052(10) . . ? H01c H01'a 1.62859(7) . . ? H01c H01'c 1.54468(7) . . ? H01' H01'a 2.34690(11) . . ? H01' H01'b 1.89437(10) . . ? H01'a H01'b 1.55122(8) . . ? H01'a H01'c 1.55982(6) . . ? H01'b H01'c 1.59761(8) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 3736 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 20 _reflns_limit_k_min 0 _reflns_limit_k_max 24 _reflns_limit_l_min 0 _reflns_limit_l_max 42 _reflns_number_observed ? _reflns_d_resolution_high .729 _reflns_d_resolution_low 11.666 _diffrn_reflns_av_sigmaI/netI .053 _diffrn_reflns_theta_min 1.74 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 153 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type atomblock _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .097 _refine_ls_wR_factor_all .094 _refine_ls_goodness_of_fit_all 1.345 _refine_ls_shift/su_mean .005 #===END data_global _audit_creation_method Xtal3.6 _audit_creation_date 99-11-11 _audit_update_record ? #============================================================================== # (Publishing Staff Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 1. SUBMISSION DETAILS #---------------------- _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Department of Chemistry University of Western Australia Nedlands Western Australia 6907 Australia ; _publ_contact_author_email bws@crystal.uwa.edu.au _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 _publ_contact_letter ; ? #<< contact letter ; _publ_requested_journal 'Inorg.Chem.' _publ_requested_category ? _publ_section_title ; ? #<< paper title text ; _publ_section_title_footnote ; ? #<< paper footnote text ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Skelton, Brian W.' . ; Department of Chemistry, University of Western Australia, Nedlands, WA 6907 Australia. ; _publ_section_synopsis ; ? #<< synopsis if FI,CI,CM,CO papers ; _publ_section_abstract ; ? #<< abstract text ; _publ_section_comment ; ? #<< scientific commentary text ; _publ_section_exptl_prep ; ? #<< material & crystal preparation text ; _publ_section_exptl_refinement ; ? #<< crystallographic methods used ; _publ_section_acknowledgements ; ? #<< acknowledgements text ; _publ_section_references ; Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_ltet3n # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C46 H62 N1 O4 S4' _chemical_formula_moiety ? _chemical_formula_weight 821.27 _chemical_melting_point ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P_-1 _symmetry_space_group_name_Hall -p_1 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _cell_length_a 12.062(3) _cell_length_b 13.240(3) _cell_length_c 16.225(4) _cell_angle_alpha 106.402(3) _cell_angle_beta 100.973(3) _cell_angle_gamma 110.412(3) _cell_volume 2206.1(9) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.238 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 6784 _cell_measurement_theta_min 2.8 _cell_measurement_theta_max 24.2 _cell_measurement_temperature 153 _exptl_absorpt_coefficient_mu .258 _exptl_crystal_description prism _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.14 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; ? ; _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 25220 _reflns_number_total 10668 _reflns_Friedel_coverage 0 _reflns_number_gt 6922 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.13 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .061 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .089 _refine_ls_wR_factor_ref .103 _refine_ls_goodness_of_fit_ref 2.072 _refine_ls_number_reflns 6922 _refine_ls_number_parameters 532 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment mixed _refine_ls_shift/su_max .064 _refine_diff_density_min -1.104 _refine_diff_density_max 1.1 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 92 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 126 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 2 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 8 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 8 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O11 .2103(3) .1588(3) .24113(19) .0255(13) Uani ? ? 1.00000 ? ? C11 .2389(4) .2322(4) .3258(3) .0223(18) Uani ? ? 1.00000 ? ? C12 .3028(5) .2164(4) .4009(3) .0241(18) Uani ? ? 1.00000 ? ? C13 .3321(5) .2922(4) .4889(3) .0265(19) Uani ? ? 1.00000 ? ? C14 .3012(5) .3854(4) .5090(3) .0247(18) Uani ? ? 1.00000 ? ? C141 .3379(5) .4685(5) .6073(3) .028(2) Uani ? ? 1.00000 ? ? C142 .4791(6) .5395(6) .6432(4) .057(3) Uani ? ? 1.00000 ? ? C143 .2735(6) .5500(5) .6155(3) .038(2) Uani ? ? 1.00000 ? ? C144 .2974(6) .3957(5) .6647(3) .042(2) Uani ? ? 1.00000 ? ? C15 .2398(4) .4022(4) .4355(3) .0218(17) Uani ? ? 1.00000 ? ? C16 .2100(4) .3277(4) .3458(3) .0220(17) Uani ? ? 1.00000 ? ? S1 .12300(12) .35239(11) .25831(7) .0245(5) Uani ? ? 1.00000 ? ? O21 .3668(3) .0799(3) .2011(2) .0285(14) Uani ? ? 1.00000 ? ? C21 .4702(5) .1043(4) .2668(3) .0238(18) Uani ? ? 1.00000 ? ? C22 .5777(5) .1102(4) .2450(3) .0234(18) Uani ? ? 1.00000 ? ? C23 .6866(5) .1373(4) .3118(3) .028(2) Uani ? ? 1.00000 ? ? C24 .6912(5) .1589(5) .4023(3) .032(2) Uani ? ? 1.00000 ? ? C241 .8132(6) .1881(6) .4740(4) .043(2) Uani ? ? 1.00000 ? ? C242 .7996(8) .2120(9) .5701(5) .048(4) Uani ? ? .722(12) ? ? C243 .8321(10) .0713(9) .4530(6) .056(4) Uani ? ? .722(12) ? ? C244 .9184(10) .2776(14) .4692(9) .082(7) Uani ? ? .722(12) ? ? C242' .856(3) .326(3) .5461(16) .082(14) Uani ? ? .278(12) ? ? C243' .798(2) .118(3) .520(2) .071(16) Uani ? ? .278(12) ? ? C244' .933(3) .206(4) .437(2) .084(16) Uani ? ? .278(12) ? ? C25 .5817(5) .1493(5) .4224(3) .031(2) Uani ? ? 1.00000 ? ? C26 .4716(5) .1218(4) .3564(3) .0238(18) Uani ? ? 1.00000 ? ? S2 .33224(13) .09061(12) .38510(8) .0289(5) Uani ? ? 1.00000 ? ? O31 .3726(3) .1294(3) .0477(2) .0295(14) Uani ? ? 1.00000 ? ? C31 .4873(4) .2132(4) .0723(3) .0217(17) Uani ? ? 1.00000 ? ? C32 .5064(5) .3172(4) .0583(3) .0218(17) Uani ? ? 1.00000 ? ? C33 .6259(4) .4002(4) .0770(3) .0232(18) Uani ? ? 1.00000 ? ? C34 .7328(5) .3862(4) .1114(3) .0235(18) Uani ? ? 1.00000 ? ? C341 .8647(5) .4719(5) .1274(3) .029(2) Uani ? ? 1.00000 ? ? C342 .9398(5) .5283(5) .2293(4) .043(2) Uani ? ? 1.00000 ? ? C343 .8654(6) .5674(6) .0925(5) .055(3) Uani ? ? 1.00000 ? ? C344 .9324(5) .4097(5) .0777(3) .037(2) Uani ? ? 1.00000 ? ? C35 .7129(5) .2858(4) .1299(3) .0235(18) Uani ? ? 1.00000 ? ? C36 .5954(5) .2016(4) .1116(3) .0224(18) Uani ? ? 1.00000 ? ? S3 .57609(13) .07098(11) .13025(8) .0270(5) Uani ? ? 1.00000 ? ? O41 .2174(4) .2402(3) .1126(2) .0266(14) Uani ? ? 1.00000 ? ? C41 .2638(4) .3565(4) .1416(3) .0200(17) Uani ? ? 1.00000 ? ? C42 .2344(4) .4229(4) .2115(3) .0220(17) Uani ? ? 1.00000 ? ? C43 .2841(5) .5431(4) .2383(3) .0263(19) Uani ? ? 1.00000 ? ? C44 .3632(5) .6030(4) .1993(3) .0259(18) Uani ? ? 1.00000 ? ? C441 .4108(5) .7347(5) .2275(3) .032(2) Uani ? ? 1.00000 ? ? C442 .2987(7) .7635(6) .2073(5) .078(4) Uani ? ? 1.00000 ? ? C443 .4993(10) .7828(6) .1805(6) .093(5) Uani ? ? 1.00000 ? ? C444 .4795(7) .7966(5) .3295(4) .059(3) Uani ? ? 1.00000 ? ? C45 .3923(5) .5361(4) .1308(3) .0247(19) Uani ? ? 1.00000 ? ? C46 .3438(4) .4158(4) .1019(3) .0221(17) Uani ? ? 1.00000 ? ? S4 .37569(11) .33750(11) .00712(7) .0231(5) Uani ? ? 1.00000 ? ? N0 -.0233(5) -.0182(5) .1759(3) .054(2) Uani ? ? 1.00000 ? ? C011 -.0183(7) -.0320(6) .2675(4) .059(3) Uani ? ? 1.00000 ? ? C012 -.1326(10) -.1296(8) .2643(6) .110(5) Uani ? ? 1.00000 ? ? C021 -.0354(7) -.1193(6) .1046(4) .065(3) Uani ? ? 1.00000 ? ? C022 .0758(7) -.1422(6) .1224(5) .066(3) Uani ? ? 1.00000 ? ? C031 -.1277(6) .0231(6) .1500(4) .053(3) Uani ? ? 1.00000 ? ? C032 -.1132(7) .0640(7) .0729(5) .069(4) Uani ? ? 1.00000 ? ? H13 .37502 .27963 .53761 .07000 Uiso ? ? 1.00000 ? ? H142a .50201 .59303 .70375 .19300 Uiso ? ? 1.00000 ? ? H142b .50257 .58214 .60610 .19300 Uiso ? ? 1.00000 ? ? H142c .51865 .48966 .64219 .19300 Uiso ? ? 1.00000 ? ? H143a .30104 .60155 .67760 .14400 Uiso ? ? 1.00000 ? ? H143b .18619 .50627 .59583 .14400 Uiso ? ? 1.00000 ? ? H143c .29554 .59486 .57980 .14400 Uiso ? ? 1.00000 ? ? H144a .31097 .44587 .72430 .16500 Uiso ? ? 1.00000 ? ? H144b .34439 .35156 .66782 .16500 Uiso ? ? 1.00000 ? ? H144c .21088 .34414 .63733 .16500 Uiso ? ? 1.00000 ? ? H15 .21690 .46561 .44584 .06600 Uiso ? ? 1.00000 ? ? H21 .308(5) .102(5) .228(4) .041(16) Uiso ? ? 1.00000 ? ? H23 .76009 .14082 .29593 .03800 Uiso ? ? 1.00000 ? ? H242a .87558 .23008 .61308 .06600 Uiso ? ? .722(12) ? ? H242b .73520 .14431 .56928 .06600 Uiso ? ? .722(12) ? ? H242c .77711 .27531 .58612 .06600 Uiso ? ? .722(12) ? ? H243a .90817 .08612 .49556 .08400 Uiso ? ? .722(12) ? ? H243b .83707 .04655 .39354 .08400 Uiso ? ? .722(12) ? ? H243c .76442 .01343 .45829 .08400 Uiso ? ? .722(12) ? ? H244a .98871 .29879 .51814 .12000 Uiso ? ? .722(12) ? ? H244b .89807 .34658 .48092 .12000 Uiso ? ? .722(12) ? ? H244c .92726 .25717 .41430 .12000 Uiso ? ? .722(12) ? ? H242'a .93434 .35269 .58883 .10400 Uiso ? ? .278(12) ? ? H242'b .79513 .33028 .56992 .10400 Uiso ? ? .278(12) ? ? H242'c .86768 .37464 .50852 .10400 Uiso ? ? .278(12) ? ? H243'a .87649 .14278 .56418 .12600 Uiso ? ? .278(12) ? ? H243'b .76625 .04148 .48204 .12600 Uiso ? ? .278(12) ? ? H243'c .74075 .12983 .55274 .12600 Uiso ? ? .278(12) ? ? H244'a .99554 .21963 .48473 .11000 Uiso ? ? .278(12) ? ? H244'b .94382 .27237 .42077 .11000 Uiso ? ? .278(12) ? ? H244'c .90664 .13951 .38641 .11000 Uiso ? ? .278(12) ? ? H25 .58333 .16151 .48290 .07500 Uiso ? ? 1.00000 ? ? H33 .63432 .46827 .06493 .06500 Uiso ? ? 1.00000 ? ? H342a 1.02045 .58538 .23941 .14100 Uiso ? ? 1.00000 ? ? H342b .94670 .47098 .25104 .14100 Uiso ? ? 1.00000 ? ? H342c .89692 .56573 .26171 .14100 Uiso ? ? 1.00000 ? ? H343a .81951 .53520 .03056 .17300 Uiso ? ? 1.00000 ? ? H343b .94965 .61854 .10226 .17300 Uiso ? ? 1.00000 ? ? H343c .82938 .61179 .12618 .17300 Uiso ? ? 1.00000 ? ? H344a 1.01381 .46378 .08708 .12800 Uiso ? ? 1.00000 ? ? H344b .88689 .37189 .01503 .12800 Uiso ? ? 1.00000 ? ? H344c .93798 .35230 .10158 .12800 Uiso ? ? 1.00000 ? ? H35 .78260 .27412 .15524 .06900 Uiso ? ? 1.00000 ? ? H41 .188(9) .204(8) .135(6) .12(4) Uiso ? ? 1.00000 ? ? H43 .26190 .58550 .28510 .06900 Uiso ? ? 1.00000 ? ? H442a .32698 .84511 .22242 .27800 Uiso ? ? 1.00000 ? ? H442b .24747 .74108 .24362 .27800 Uiso ? ? 1.00000 ? ? H442c .25024 .72298 .14543 .27800 Uiso ? ? 1.00000 ? ? H443a .52456 .86493 .19944 .30500 Uiso ? ? 1.00000 ? ? H443b .45732 .74788 .11625 .30500 Uiso ? ? 1.00000 ? ? H443c .56980 .76767 .19374 .30500 Uiso ? ? 1.00000 ? ? H444a .50797 .87848 .34589 .20200 Uiso ? ? 1.00000 ? ? H444b .54818 .77915 .34555 .20200 Uiso ? ? 1.00000 ? ? H444c .42341 .77169 .36181 .20200 Uiso ? ? 1.00000 ? ? H45 .44702 .57360 .10281 .06700 Uiso ? ? 1.00000 ? ? H0 .06591 .03955 .19497 .16000 Uiso ? ? 1.00000 ? ? H011a -.00380 .03850 .31357 .07800 Uiso ? ? 1.00000 ? ? H011b .05285 -.04978 .28664 .07800 Uiso ? ? 1.00000 ? ? H012a -.12217 -.13949 .32121 .15000 Uiso ? ? 1.00000 ? ? H012b -.15052 -.19997 .21777 .15000 Uiso ? ? 1.00000 ? ? H012c -.20211 -.10988 .25313 .15000 Uiso ? ? 1.00000 ? ? H021a -.05310 -.11309 .04752 .07700 Uiso ? ? 1.00000 ? ? H021b -.10566 -.18783 .10139 .07700 Uiso ? ? 1.00000 ? ? H022a .06080 -.21627 .07877 .09800 Uiso ? ? 1.00000 ? ? H022b .10006 -.14088 .18097 .09800 Uiso ? ? 1.00000 ? ? H022c .14277 -.08321 .11466 .09800 Uiso ? ? 1.00000 ? ? H031a -.12391 .08383 .20088 .06900 Uiso ? ? 1.00000 ? ? H031b -.20945 -.04123 .13021 .06900 Uiso ? ? 1.00000 ? ? H032a -.17566 .08912 .05418 .10000 Uiso ? ? 1.00000 ? ? H032b -.11605 .00491 .02200 .10000 Uiso ? ? 1.00000 ? ? H032c -.03257 .13043 .09261 .10000 Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O11 .032(2) .034(2) .0081(15) .0154(16) -.0007(13) .0063(14) C11 .024(3) .029(3) .011(2) .009(2) .0010(18) .008(2) C12 .030(3) .032(3) .018(2) .018(2) .006(2) .015(2) C13 .031(3) .040(3) .012(2) .018(2) .002(2) .014(2) C14 .025(3) .035(3) .013(2) .012(2) .0002(19) .012(2) C141 .032(3) .039(3) .011(2) .017(2) .001(2) .008(2) C142 .037(4) .080(5) .021(3) .012(3) -.007(3) .001(3) C143 .053(4) .040(3) .016(3) .025(3) .001(2) .006(2) C144 .066(4) .056(4) .016(3) .034(3) .013(3) .020(3) C15 .023(3) .030(3) .013(2) .013(2) .0001(18) .010(2) C16 .019(3) .033(3) .012(2) .009(2) .0017(18) .011(2) S1 .0258(7) .0387(7) .0126(6) .0181(6) .0007(5) .0128(5) O21 .032(2) .043(2) .0119(16) .0197(18) .0006(14) .0114(15) C21 .029(3) .028(3) .014(2) .015(2) .000(2) .009(2) C22 .032(3) .026(3) .017(2) .016(2) .006(2) .011(2) C23 .032(3) .033(3) .021(3) .019(2) .004(2) .011(2) C24 .039(3) .038(3) .017(2) .022(3) -.002(2) .010(2) C241 .042(4) .068(4) .019(3) .031(3) -.002(2) .013(3) C242 .048(6) .065(7) .016(4) .030(5) -.014(3) .003(4) C243 .066(7) .083(7) .025(4) .053(6) -.003(4) .015(4) C244 .031(6) .118(12) .081(10) .010(7) -.016(6) .065(9) C242' .07(2) .11(3) .030(13) .061(19) -.024(12) -.033(14) C243' .036(15) .11(3) .09(3) .036(16) .003(14) .07(2) C244' .047(17) .14(3) .043(16) .06(2) -.008(12) -.013(18) C25 .042(3) .039(3) .015(2) .026(3) .001(2) .008(2) C26 .033(3) .029(3) .016(2) .018(2) .008(2) .013(2) S2 .0367(8) .0393(8) .0251(7) .0237(7) .0123(6) .0213(6) O31 .027(2) .036(2) .0195(17) .0117(17) -.0013(14) .0100(15) C31 .027(3) .027(3) .008(2) .012(2) .0016(18) .0036(18) C32 .030(3) .032(3) .005(2) .018(2) -.0012(18) .0074(19) C33 .029(3) .033(3) .009(2) .017(2) -.0013(19) .010(2) C34 .027(3) .031(3) .012(2) .014(2) -.0008(19) .008(2) C341 .024(3) .040(3) .023(3) .015(2) -.003(2) .016(2) C342 .027(3) .052(4) .025(3) .009(3) -.005(2) .000(3) C343 .037(4) .054(4) .080(5) .015(3) .005(3) .047(4) C344 .034(3) .054(4) .017(3) .016(3) .004(2) .012(2) C35 .030(3) .033(3) .014(2) .018(2) .005(2) .013(2) C36 .037(3) .026(2) .009(2) .018(2) .003(2) .0096(19) S3 .0398(8) .0305(7) .0191(6) .0217(6) .0095(5) .0126(5) O41 .034(2) .030(2) .0111(16) .0127(18) .0004(15) .0086(15) C41 .020(3) .030(3) .010(2) .013(2) -.0046(17) .010(2) C42 .024(3) .034(3) .011(2) .017(2) -.0023(18) .012(2) C43 .032(3) .040(3) .010(2) .022(3) -.003(2) .011(2) C44 .032(3) .031(3) .011(2) .015(2) -.005(2) .010(2) C441 .047(4) .034(3) .013(2) .020(3) .002(2) .010(2) C442 .067(5) .047(4) .090(6) .030(4) -.031(4) .016(4) C443 .156(9) .034(4) .095(6) .026(5) .085(7) .023(4) C444 .092(6) .043(4) .015(3) .017(4) -.008(3) .004(3) C45 .028(3) .036(3) .012(2) .016(2) -.002(2) .014(2) C46 .021(3) .034(3) .008(2) .014(2) -.0050(17) .008(2) S4 .0260(7) .0345(7) .0075(5) .0151(6) -.0028(4) .0088(5) N0 .062(4) .057(3) .033(3) .020(3) .012(3) .013(3) C011 .056(5) .070(5) .045(4) .018(4) .022(3) .017(4) C012 .120(9) .093(7) .072(6) -.000(6) .049(6) .012(5) C021 .069(5) .069(5) .039(4) .020(4) .012(4) .014(4) C022 .043(4) .046(4) .087(6) .019(3) .008(4) .000(4) C031 .039(4) .065(4) .045(4) .020(3) .007(3) .015(3) C032 .065(5) .076(5) .047(4) .028(4) -.003(4) .013(4) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published O11 C11 . . 1.335(5) ? C11 C12 . . 1.423(8) ? C11 C16 . . 1.394(9) ? C12 C13 . . 1.386(6) ? C12 S2 . . 1.781(6) ? C13 C14 . . 1.381(9) ? C13 H13 . . .948(6) ? C14 C141 . . 1.532(6) ? C14 C15 . . 1.397(8) ? C141 C142 . . 1.523(8) ? C141 C143 . . 1.526(10) ? C141 C144 . . 1.545(9) ? C142 H142a . . .955(6) ? C142 H142b . . .952(8) ? C142 H142c . . .938(9) ? C143 H143a . . .957(5) ? C143 H143b . . .943(6) ? C143 H143c . . .950(6) ? C144 H144a . . .951(5) ? C144 H144b . . .950(8) ? C144 H144c . . .953(6) ? C15 C16 . . 1.401(6) ? C15 H15 . . .954(6) ? C16 S1 . . 1.777(6) ? S1 C42 . . 1.781(5) ? O21 C21 . . 1.347(6) ? O21 H21 . . .98(7) ? C21 C22 . . 1.390(8) ? C21 C26 . . 1.402(7) ? C22 C23 . . 1.393(7) ? C22 S3 . . 1.780(5) ? C23 C24 . . 1.400(8) ? C23 H23 . . .959(6) ? C24 C241 . . 1.538(8) ? C24 C25 . . 1.392(9) ? C241 C242 . . 1.554(11) ? C241 C243 . . 1.592(15) ? C241 C244 . . 1.436(15) ? C241 C242' . . 1.69(3) ? C241 C243' . . 1.34(4) ? C241 C244' . . 1.64(4) ? C242 C242' . . 1.61(4) ? C242 C243' . . 1.26(4) ? C242 H242a . . .945(9) ? C242 H242b . . .954(10) ? C242 H242c . . .952(13) ? C242 H243'c . . .989(10) ? C243 C243' . . 1.31(4) ? C243 C244' . . 1.90(4) ? C243 H243a . . .957(10) ? C243 H243b . . .948(10) ? C243 H243c . . .942(10) ? C243 H243'b . . 1.018(11) ? C244 C242' . . 1.66(4) ? C244 C244' . . 1.04(5) ? C244 H244a . . .938(13) ? C244 H244b . . 1.004(18) ? C244 H244c . . .893(15) ? C244 H244'a . . 1.427(18) ? C244 H244'b . . .890(16) ? C242' H242c . . 1.35(3) ? C242' H244b . . 1.31(3) ? C242' H242'a . . .93(3) ? C242' H242'b . . .91(3) ? C242' H242'c . . 1.00(4) ? C243' H242b . . 1.25(3) ? C243' H243c . . 1.33(3) ? C243' H243'a . . .96(3) ? C243' H243'b . . .92(3) ? C243' H243'c . . .97(3) ? C244' H244a . . 1.37(3) ? C244' H244c . . .88(5) ? C244' H244'a . . .89(3) ? C244' H244'b . . .96(5) ? C244' H244'c . . .92(3) ? C25 C26 . . 1.394(7) ? C25 H25 . . .944(5) ? C26 S2 . . 1.771(6) ? O31 C31 . . 1.331(5) ? C31 C32 . . 1.407(8) ? C31 C36 . . 1.416(8) ? C32 C33 . . 1.384(6) ? C32 S4 . . 1.781(6) ? C33 C34 . . 1.399(8) ? C33 H33 . . .952(6) ? C34 C341 . . 1.518(7) ? C34 C35 . . 1.395(8) ? C341 C342 . . 1.540(7) ? C341 C343 . . 1.523(11) ? C341 C344 . . 1.529(9) ? C342 H342a . . .949(5) ? C342 H342b . . .944(8) ? C342 H342c . . .962(7) ? C343 H343a . . .937(7) ? C343 H343b . . .956(6) ? C343 H343c . . .959(8) ? C344 H344a . . .944(5) ? C344 H344b . . .946(5) ? C344 H344c . . .962(7) ? C35 C36 . . 1.375(7) ? C35 H35 . . .946(6) ? C36 S3 . . 1.784(6) ? O41 C41 . . 1.340(6) ? O41 H41 . . .72(11) ? C41 C42 . . 1.411(7) ? C41 C46 . . 1.398(7) ? C42 C43 . . 1.387(7) ? C43 C44 . . 1.388(8) ? C43 H43 . . .951(6) ? C44 C441 . . 1.527(8) ? C44 C45 . . 1.398(8) ? C441 C442 . . 1.530(12) ? C441 C443 . . 1.496(13) ? C441 C444 . . 1.528(7) ? C442 H442a . . .951(8) ? C442 H442b . . .963(9) ? C442 H442c . . .943(7) ? C443 H443a . . .956(8) ? C443 H443b . . .959(8) ? C443 H443c . . .939(12) ? C444 H444a . . .952(7) ? C444 H444b . . .945(9) ? C444 H444c . . .959(8) ? C45 C46 . . 1.387(7) ? C45 H45 . . .949(5) ? C46 S4 . . 1.787(5) ? N0 C011 . . 1.540(10) ? N0 C021 . . 1.441(9) ? N0 C031 . . 1.572(11) ? N0 H0 . . 1.002(5) ? C011 C012 . . 1.505(12) ? C011 H011a . . .951(7) ? C011 H011b . . .984(9) ? C012 H012a . . .960(11) ? C012 H012b . . .940(9) ? C012 H012c . . .962(13) ? C021 C022 . . 1.470(13) ? C021 H021a . . .944(8) ? C021 H021b . . .982(7) ? C022 H022a . . .965(7) ? C022 H022b . . .933(9) ? C022 H022c . . .966(8) ? C031 C032 . . 1.512(12) ? C031 H031a . . .957(7) ? C031 H031b . . .969(6) ? C032 H032a . . .956(10) ? C032 H032b . . .950(8) ? C032 H032c . . .974(7) ? H242b H243'c . . .31621(5) ? H242c H242'b . . .81576(15) ? H243c H243'b . . .44399(8) ? H244b H242'c . . .73243(10) ? H244c H244'b . . .20848(3) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published O11 C11 C12 . . . 120.6(5) ? O11 C11 C16 . . . 122.9(5) ? C12 C11 C16 . . . 116.5(4) ? C11 C12 C13 . . . 120.7(6) ? C11 C12 S2 . . . 120.8(3) ? C13 C12 S2 . . . 118.2(5) ? C12 C13 C14 . . . 122.9(5) ? C12 C13 H13 . . . 118.8(6) ? C14 C13 H13 . . . 118.3(4) ? C13 C14 C141 . . . 121.2(5) ? C13 C14 C15 . . . 116.7(4) ? C141 C14 C15 . . . 122.1(5) ? C14 C141 C142 . . . 108.7(5) ? C14 C141 C143 . . . 112.3(5) ? C14 C141 C144 . . . 108.7(4) ? C142 C141 C143 . . . 109.8(5) ? C142 C141 C144 . . . 109.8(5) ? C143 C141 C144 . . . 107.5(5) ? C141 C142 H142a . . . 108.9(6) ? C141 C142 H142b . . . 108.7(6) ? C141 C142 H142c . . . 109.8(6) ? H142a C142 H142b . . . 108.9(7) ? H142a C142 H142c . . . 110.1(7) ? H142b C142 H142c . . . 110.4(7) ? C141 C143 H143a . . . 109.2(6) ? C141 C143 H143b . . . 109.8(5) ? C141 C143 H143c . . . 109.3(6) ? H143a C143 H143b . . . 109.5(7) ? H143a C143 H143c . . . 108.9(5) ? H143b C143 H143c . . . 110.1(6) ? C141 C144 H144a . . . 109.9(6) ? C141 C144 H144b . . . 109.7(6) ? C141 C144 H144c . . . 109.4(5) ? H144a C144 H144b . . . 109.4(6) ? H144a C144 H144c . . . 109.2(7) ? H144b C144 H144c . . . 109.2(6) ? C14 C15 C16 . . . 121.7(5) ? C14 C15 H15 . . . 119.9(4) ? C16 C15 H15 . . . 118.5(5) ? C11 C16 C15 . . . 121.5(5) ? C11 C16 S1 . . . 120.8(3) ? C15 C16 S1 . . . 117.5(5) ? C16 S1 C42 . . . 105.0(2) ? C21 O21 H21 . . . 110(3) ? O21 C21 C22 . . . 119.3(4) ? O21 C21 C26 . . . 121.6(5) ? C22 C21 C26 . . . 119.1(5) ? C21 C22 C23 . . . 120.4(5) ? C21 C22 S3 . . . 121.0(4) ? C23 C22 S3 . . . 118.3(5) ? C22 C23 C24 . . . 121.4(6) ? C22 C23 H23 . . . 119.7(5) ? C24 C23 H23 . . . 118.9(5) ? C23 C24 C241 . . . 119.7(6) ? C23 C24 C25 . . . 117.3(5) ? C241 C24 C25 . . . 122.9(5) ? C24 C241 C242 . . . 111.6(6) ? C24 C241 C243 . . . 106.4(5) ? C24 C241 C244 . . . 111.7(8) ? C24 C241 C242' . . . 104.6(12) ? C24 C241 C243' . . . 112.7(11) ? C24 C241 C244' . . . 114.5(12) ? C242 C241 C243 . . . 102.6(7) ? C242 C241 C244 . . . 114.4(7) ? C242 C241 C242' . . . 59.4(12) ? C242 C241 C243' . . . 51.2(15) ? C242 C241 C244' . . . 133.2(11) ? C243 C241 C244 . . . 109.4(9) ? C243 C241 C242' . . . 148.3(12) ? C243 C241 C243' . . . 52.4(16) ? C243 C241 C244' . . . 71.9(18) ? C244 C241 C242' . . . 63.6(12) ? C244 C241 C243' . . . 135.3(13) ? C244 C241 C244' . . . 38.8(17) ? C242' C241 C243' . . . 108.8(17) ? C242' C241 C244' . . . 100.7(17) ? C243' C241 C244' . . . 114(2) ? C241 C242 C242' . . . 64.6(11) ? C241 C242 C243' . . . 55.4(19) ? C241 C242 H242a . . . 110.2(9) ? C241 C242 H242b . . . 109.0(6) ? C241 C242 H242c . . . 109.3(10) ? C241 C242 H243'c . . . 92.0(6) ? C242' C242 C243' . . . 118(2) ? C242' C242 H242a . . . 94.4(12) ? C242' C242 H242b . . . 155.7(15) ? C242' C242 H242c . . . 56.5(14) ? C242' C242 H243'c . . . 151.1(10) ? C243' C242 H242a . . . 91.9(16) ? C243' C242 H242b . . . 67.0(16) ? C243' C242 H242c . . . 157.5(17) ? C243' C242 H243'c . . . 48.9(15) ? H242a C242 H242b . . . 109.6(12) ? H242a C242 H242c . . . 109.8(7) ? H242a C242 H243'c . . . 110.3(12) ? H242b C242 H242c . . . 109.0(10) ? H242b C242 H243'c . . . 18.61(19) ? H242c C242 H243'c . . . 123.6(11) ? C241 C243 C243' . . . 54(2) ? C241 C243 C244' . . . 55.2(14) ? C241 C243 H243a . . . 109.1(7) ? C241 C243 H243b . . . 109.4(10) ? C241 C243 H243c . . . 109.4(11) ? C241 C243 H243'b . . . 88.9(9) ? C243' C243 C244' . . . 101(2) ? C243' C243 H243a . . . 89.7(14) ? C243' C243 H243b . . . 159(2) ? C243' C243 H243c . . . 70.1(15) ? C243' C243 H243'b . . . 44.3(14) ? C244' C243 H243a . . . 84.0(12) ? C244' C243 H243b . . . 72.9(12) ? C244' C243 H243c . . . 163.1(18) ? C244' C243 H243'b . . . 143.2(16) ? H243a C243 H243b . . . 109.1(12) ? H243a C243 H243c . . . 109.6(12) ? H243a C243 H243'b . . . 103.5(10) ? H243b C243 H243c . . . 110.3(8) ? H243b C243 H243'b . . . 134.0(8) ? H243c C243 H243'b . . . 25.8(3) ? C241 C244 C242' . . . 65.7(12) ? C241 C244 C244' . . . 81(2) ? C241 C244 H244a . . . 108.8(15) ? C241 C244 H244b . . . 104.5(11) ? C241 C244 H244c . . . 111.4(10) ? C241 C244 H244'a . . . 91.6(11) ? C241 C244 H244'b . . . 124.7(11) ? C242' C244 C244' . . . 142(3) ? C242' C244 H244a . . . 86.7(14) ? C242' C244 H244b . . . 52.0(15) ? C242' C244 H244c . . . 156(2) ? C242' C244 H244'a . . . 121.5(17) ? C242' C244 H244'b . . . 157(2) ? C244' C244 H244a . . . 87(2) ? C244' C244 H244b . . . 162(3) ? C244' C244 H244c . . . 53(2) ? C244' C244 H244'a . . . 38.6(18) ? C244' C244 H244'b . . . 59(2) ? H244a C244 H244b . . . 106.1(12) ? H244a C244 H244c . . . 115.8(15) ? H244a C244 H244'a . . . 48.9(8) ? H244a C244 H244'b . . . 106.4(13) ? H244b C244 H244c . . . 109.6(19) ? H244b C244 H244'a . . . 154.2(9) ? H244b C244 H244'b . . . 105.1(18) ? H244c C244 H244'a . . . 82.0(12) ? H244c C244 H244'b . . . 13.4(2) ? H244'a C244 H244'b . . . 80.8(12) ? C241 C242' C242 . . . 56.0(12) ? C241 C242' C244 . . . 50.6(11) ? C241 C242' H242c . . . 85.2(16) ? C241 C242' H244b . . . 79.6(14) ? C241 C242' H242'a . . . 110(3) ? C241 C242' H242'b . . . 111(2) ? C241 C242' H242'c . . . 105.8(18) ? C242 C242' C244 . . . 100(2) ? C242 C242' H242c . . . 36.1(10) ? C242 C242' H244b . . . 135(2) ? C242 C242' H242'a . . . 92(3) ? C242 C242' H242'b . . . 72(2) ? C242 C242' H242'c . . . 158.2(19) ? C244 C242' H242c . . . 135(3) ? C244 C242' H244b . . . 37.1(11) ? C244 C242' H242'a . . . 86(2) ? C244 C242' H242'b . . . 157(2) ? C244 C242' H242'c . . . 70.7(18) ? H242c C242' H244b . . . 158.8(17) ? H242c C242' H242'a . . . 103(2) ? H242c C242' H242'b . . . 36.2(12) ? H242c C242' H242'c . . . 143(3) ? H244b C242' H242'a . . . 96(2) ? H244b C242' H242'b . . . 139(4) ? H244b C242' H242'c . . . 33.6(10) ? H242'a C242' H242'b . . . 115(3) ? H242'a C242' H242'c . . . 107(3) ? H242'b C242' H242'c . . . 109(4) ? C241 C243' C242 . . . 73(2) ? C241 C243' C243 . . . 74(2) ? C241 C243' H242b . . . 106(3) ? C241 C243' H243c . . . 104(2) ? C241 C243' H243'a . . . 108(3) ? C241 C243' H243'b . . . 111(3) ? C241 C243' H243'c . . . 108(3) ? C242 C243' C243 . . . 145(3) ? C242 C243' H242b . . . 44.6(13) ? C242 C243' H243c . . . 165(2) ? C242 C243' H243'a . . . 85(2) ? C242 C243' H243'b . . . 159(3) ? C242 C243' H243'c . . . 50.5(17) ? C243 C243' H242b . . . 164(2) ? C243 C243' H243c . . . 41.7(11) ? C243 C243' H243'a . . . 93(3) ? C243 C243' H243'b . . . 50.6(17) ? C243 C243' H243'c . . . 157(2) ? H242b C243' H243c . . . 126(2) ? H242b C243' H243'a . . . 102(3) ? H242b C243' H243'b . . . 117(3) ? H242b C243' H243'c . . . 7.0(4) ? H243c C243' H243'a . . . 110(3) ? H243c C243' H243'b . . . 8.9(7) ? H243c C243' H243'c . . . 119(2) ? H243'a C243' H243'b . . . 112(4) ? H243'a C243' H243'c . . . 108(3) ? H243'b C243' H243'c . . . 111(3) ? C241 C244' C243 . . . 52.9(12) ? C241 C244' C244 . . . 60(2) ? C241 C244' H244a . . . 80.5(18) ? C241 C244' H244c . . . 97(3) ? C241 C244' H244'a . . . 104(3) ? C241 C244' H244'b . . . 103(3) ? C241 C244' H244'c . . . 105(2) ? C243 C244' C244 . . . 112(3) ? C243 C244' H244a . . . 110(2) ? C243 C244' H244c . . . 141(3) ? C243 C244' H244'a . . . 89(3) ? C243 C244' H244'b . . . 151(3) ? C243 C244' H244'c . . . 68(2) ? C244 C244' H244a . . . 43.3(13) ? C244 C244' H244c . . . 55(3) ? C244 C244' H244'a . . . 95(3) ? C244 C244' H244'b . . . 53(3) ? C244 C244' H244'c . . . 147(4) ? H244a C244' H244c . . . 85(3) ? H244a C244' H244'a . . . 51.8(14) ? H244a C244' H244'b . . . 76(2) ? H244a C244' H244'c . . . 170(5) ? H244c C244' H244'a . . . 126(4) ? H244c C244' H244'b . . . 11.9(6) ? H244c C244' H244'c . . . 103(3) ? H244'a C244' H244'b . . . 114(3) ? H244'a C244' H244'c . . . 118(5) ? H244'b C244' H244'c . . . 111(4) ? C24 C25 C26 . . . 122.2(5) ? C24 C25 H25 . . . 117.9(5) ? C26 C25 H25 . . . 119.9(6) ? C21 C26 C25 . . . 119.5(5) ? C21 C26 S2 . . . 121.4(4) ? C25 C26 S2 . . . 118.5(4) ? C12 S2 C26 . . . 106.2(3) ? O31 C31 C32 . . . 120.8(5) ? O31 C31 C36 . . . 122.4(5) ? C32 C31 C36 . . . 116.8(4) ? C31 C32 C33 . . . 120.8(5) ? C31 C32 S4 . . . 119.7(3) ? C33 C32 S4 . . . 119.3(5) ? C32 C33 C34 . . . 122.4(5) ? C32 C33 H33 . . . 117.9(6) ? C34 C33 H33 . . . 119.6(4) ? C33 C34 C341 . . . 123.8(5) ? C33 C34 C35 . . . 116.3(4) ? C341 C34 C35 . . . 119.9(5) ? C34 C341 C342 . . . 110.4(5) ? C34 C341 C343 . . . 111.7(5) ? C34 C341 C344 . . . 110.5(4) ? C342 C341 C343 . . . 109.0(5) ? C342 C341 C344 . . . 107.9(5) ? C343 C341 C344 . . . 107.2(5) ? C341 C342 H342a . . . 110.1(6) ? C341 C342 H342b . . . 110.3(5) ? C341 C342 H342c . . . 108.9(6) ? H342a C342 H342b . . . 110.0(7) ? H342a C342 H342c . . . 108.5(6) ? H342b C342 H342c . . . 109.0(6) ? C341 C343 H343a . . . 110.6(6) ? C341 C343 H343b . . . 109.5(7) ? C341 C343 H343c . . . 108.8(7) ? H343a C343 H343b . . . 110.0(8) ? H343a C343 H343c . . . 109.7(8) ? H343b C343 H343c . . . 108.2(6) ? C341 C344 H344a . . . 110.0(5) ? C341 C344 H344b . . . 109.9(6) ? C341 C344 H344c . . . 108.7(5) ? H344a C344 H344b . . . 110.4(6) ? H344a C344 H344c . . . 109.0(6) ? H344b C344 H344c . . . 108.8(6) ? C34 C35 C36 . . . 122.5(5) ? C34 C35 H35 . . . 119.2(5) ? C36 C35 H35 . . . 118.3(6) ? C31 C36 C35 . . . 121.0(5) ? C31 C36 S3 . . . 118.5(3) ? C35 C36 S3 . . . 120.4(5) ? C22 S3 C36 . . . 102.0(2) ? C41 O41 H41 . . . 127(7) ? O41 C41 C42 . . . 122.3(5) ? O41 C41 C46 . . . 119.9(5) ? C42 C41 C46 . . . 117.9(5) ? S1 C42 C41 . . . 120.2(4) ? S1 C42 C43 . . . 119.6(4) ? C41 C42 C43 . . . 119.9(5) ? C42 C43 C44 . . . 122.8(5) ? C42 C43 H43 . . . 118.0(5) ? C44 C43 H43 . . . 119.2(5) ? C43 C44 C441 . . . 121.2(5) ? C43 C44 C45 . . . 116.6(5) ? C441 C44 C45 . . . 122.1(5) ? C44 C441 C442 . . . 108.7(4) ? C44 C441 C443 . . . 112.7(5) ? C44 C441 C444 . . . 110.5(5) ? C442 C441 C443 . . . 110.0(7) ? C442 C441 C444 . . . 107.4(6) ? C443 C441 C444 . . . 107.4(5) ? C441 C442 H442a . . . 109.7(6) ? C441 C442 H442b . . . 109.6(8) ? C441 C442 H442c . . . 110.4(8) ? H442a C442 H442b . . . 108.3(9) ? H442a C442 H442c . . . 109.9(10) ? H442b C442 H442c . . . 108.9(7) ? C441 C443 H443a . . . 109.2(9) ? C441 C443 H443b . . . 109.1(7) ? C441 C443 H443c . . . 110.9(9) ? H443a C443 H443b . . . 108.1(10) ? H443a C443 H443c . . . 109.9(8) ? H443b C443 H443c . . . 109.6(11) ? C441 C444 H444a . . . 109.4(6) ? C441 C444 H444b . . . 110.5(6) ? C441 C444 H444c . . . 109.5(5) ? H444a C444 H444b . . . 109.7(6) ? H444a C444 H444c . . . 108.5(8) ? H444b C444 H444c . . . 109.2(7) ? C44 C45 C46 . . . 122.1(5) ? C44 C45 H45 . . . 119.5(5) ? C46 C45 H45 . . . 118.4(5) ? C41 C46 C45 . . . 120.7(5) ? C41 C46 S4 . . . 120.6(4) ? C45 C46 S4 . . . 118.5(4) ? C32 S4 C46 . . . 103.4(2) ? C011 N0 C021 . . . 114.1(6) ? C011 N0 C031 . . . 108.9(6) ? C011 N0 H0 . . . 96.5(4) ? C021 N0 C031 . . . 113.1(5) ? C021 N0 H0 . . . 105.4(6) ? C031 N0 H0 . . . 117.8(6) ? N0 C011 C012 . . . 114.1(5) ? N0 C011 H011a . . . 111.2(8) ? N0 C011 H011b . . . 108.7(7) ? C012 C011 H011a . . . 109.3(8) ? C012 C011 H011b . . . 106.6(9) ? H011a C011 H011b . . . 106.6(6) ? C011 C012 H012a . . . 111.1(7) ? C011 C012 H012b . . . 110.9(10) ? C011 C012 H012c . . . 108.4(10) ? H012a C012 H012b . . . 109.4(12) ? H012a C012 H012c . . . 107.6(12) ? H012b C012 H012c . . . 109.3(8) ? N0 C021 C022 . . . 112.2(5) ? N0 C021 H021a . . . 111.6(8) ? N0 C021 H021b . . . 108.7(7) ? C022 C021 H021a . . . 110.1(8) ? C022 C021 H021b . . . 106.6(8) ? H021a C021 H021b . . . 107.4(6) ? C021 C022 H022a . . . 110.7(6) ? C021 C022 H022b . . . 111.6(8) ? C021 C022 H022c . . . 108.3(8) ? H022a C022 H022b . . . 109.6(9) ? H022a C022 H022c . . . 106.9(9) ? H022b C022 H022c . . . 109.6(6) ? N0 C031 C032 . . . 109.1(6) ? N0 C031 H031a . . . 111.3(5) ? N0 C031 H031b . . . 109.8(7) ? C032 C031 H031a . . . 110.4(8) ? C032 C031 H031b . . . 108.7(6) ? H031a C031 H031b . . . 107.3(7) ? C031 C032 H032a . . . 112.2(8) ? C031 C032 H032b . . . 111.5(8) ? C031 C032 H032c . . . 109.5(6) ? H032a C032 H032b . . . 109.0(7) ? H032a C032 H032c . . . 107.0(9) ? H032b C032 H032c . . . 107.5(9) ? C242 H242b C243' . . . 68.4(16) ? C242 H242b H243'c . . . 87.0(6) ? C243' H242b H243'c . . . 22.0(10) ? C242 H242c C242' . . . 87.4(18) ? C242 H242c H242'b . . . 127.5(6) ? C242' H242c H242'b . . . 41.0(17) ? C243 H243c C243' . . . 68.2(16) ? C243 H243c H243'b . . . 86.7(6) ? C243' H243c H243'b . . . 18.7(15) ? C244 H244a C244' . . . 49(2) ? C244 H244b C242' . . . 91(2) ? C244 H244b H242'c . . . 139.9(9) ? C242' H244b H242'c . . . 49.2(17) ? C244 H244c C244' . . . 72(3) ? C244 H244c H244'b . . . 82.3(7) ? C244' H244c H244'b . . . 108.3(16) ? C242' H242'b H242c . . . 103(2) ? C242' H242'c H244b . . . 97(2) ? C243 H243'b C243' . . . 85(2) ? C243 H243'b H243c . . . 67.5(5) ? C243' H243'b H243c . . . 152(2) ? C242 H243'c C243' . . . 81(2) ? C242 H243'c H242b . . . 74.3(6) ? C243' H243'c H242b . . . 151.0(14) ? C244 H244'a C244' . . . 46(3) ? C244 H244'b C244' . . . 68(2) ? C244 H244'b H244c . . . 84.3(7) ? C244' H244'b H244c . . . 59.8(15) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O11 C12 2.396(5) . . ? O11 C16 2.397(6) . . ? O11 S1 3.056(5) . . ? O11 O21 2.557(6) . . ? O11 S2 3.041(4) . . ? O11 O41 2.605(6) . . ? O11 N0 2.722(6) . . ? O11 H21 1.62(7) . . ? O11 H41 1.97(11) . . ? O11 H0 1.733(3) . . ? C11 C13 2.441(6) . . ? C11 C14 2.863(6) . . ? C11 C15 2.438(7) . . ? C11 S1 2.763(6) . . ? C11 S2 2.791(6) . . ? C11 H21 2.48(7) . . ? C11 H0 2.629(4) . . ? C12 C14 2.431(8) . . ? C12 C15 2.763(9) . . ? C12 C16 2.395(9) . . ? C12 C26 2.840(9) . . ? C12 H13 2.021(4) . . ? C13 C141 2.538(8) . . ? C13 C144 2.973(8) . . ? C13 C15 2.364(9) . . ? C13 C16 2.753(8) . . ? C13 S2 2.725(6) . . ? C14 C142 2.483(6) . . ? C14 C143 2.540(8) . . ? C14 C144 2.501(8) . . ? C14 C16 2.443(6) . . ? C14 H13 2.011(7) . . ? C14 H142b 2.642(4) . . ? C14 H142c 2.662(4) . . ? C14 H144c 2.628(5) . . ? C14 H15 2.046(6) . . ? C141 C15 2.564(6) . . ? C141 H13 2.666(6) . . ? C141 H142a 2.043(4) . . ? C141 H142b 2.039(5) . . ? C141 H142c 2.042(6) . . ? C141 H143a 2.051(6) . . ? C141 H143b 2.048(7) . . ? C141 H143c 2.047(7) . . ? C141 H144a 2.071(5) . . ? C141 H144b 2.069(6) . . ? C141 H144c 2.067(6) . . ? C142 C143 2.495(11) . . ? C142 C144 2.511(9) . . ? C142 H143a 2.651(8) . . ? C142 H143c 2.681(8) . . ? C142 H144b 2.642(7) . . ? C143 C144 2.477(11) . . ? C143 C15 2.880(7) . . ? C143 H142a 2.629(6) . . ? C143 H142b 2.686(7) . . ? C143 H144a 2.593(7) . . ? C143 H15 2.512(5) . . ? C144 H142a 2.700(6) . . ? C144 H142c 2.667(7) . . ? C144 H143a 2.658(8) . . ? C144 H143b 2.629(8) . . ? C15 S1 2.725(5) . . ? C15 H143c 2.697(4) . . ? C16 C42 2.823(8) . . ? C16 H15 2.036(5) . . ? S1 O41 3.051(5) . . ? S1 C41 2.773(5) . . ? S1 C43 2.746(6) . . ? S1 H15 2.7777(12) . . ? O21 C22 2.362(7) . . ? O21 C26 2.400(6) . . ? O21 S2 3.062(4) . . ? O21 O31 2.755(5) . . ? O21 S3 2.991(5) . . ? O21 H022c 2.590(3) . . ? C21 C23 2.416(8) . . ? C21 C24 2.827(7) . . ? C21 C25 2.415(7) . . ? C21 S2 2.773(6) . . ? C21 S3 2.766(6) . . ? C21 H21 1.92(7) . . ? C22 C24 2.436(7) . . ? C22 C25 2.765(7) . . ? C22 C26 2.407(8) . . ? C22 C36 2.769(8) . . ? C22 H23 2.045(6) . . ? C23 C241 2.542(7) . . ? C23 C244 2.961(11) . . ? C23 C244' 2.93(3) . . ? C23 C25 2.385(9) . . ? C23 C26 2.778(9) . . ? C23 S3 2.731(5) . . ? C23 H244c 2.677(5) . . ? C23 H244'c 2.686(6) . . ? C24 C242 2.557(9) . . ? C24 C243 2.507(15) . . ? C24 C244 2.461(11) . . ? C24 C242' 2.56(2) . . ? C24 C243' 2.39(4) . . ? C24 C244' 2.67(3) . . ? C24 C26 2.439(8) . . ? C24 H23 2.044(6) . . ? C24 H243b 2.670(7) . . ? C24 H243c 2.680(7) . . ? C24 H244b 2.589(4) . . ? C24 H244c 2.627(6) . . ? C24 H242'c 2.691(4) . . ? C24 H243'b 2.565(7) . . ? C24 H243'c 2.569(6) . . ? C24 H25 2.015(6) . . ? C241 C25 2.575(9) . . ? C241 H23 2.673(6) . . ? C241 H242a 2.079(6) . . ? C241 H242b 2.071(7) . . ? C241 H242c 2.073(7) . . ? C241 H243a 2.109(9) . . ? C241 H243b 2.106(7) . . ? C241 H243c 2.102(8) . . ? C241 H244a 1.951(6) . . ? C241 H244b 1.947(7) . . ? C241 H244c 1.949(7) . . ? C241 H242'a 2.192(5) . . ? C241 H242'b 2.185(7) . . ? C241 H242'c 2.189(8) . . ? C241 H243'a 1.864(7) . . ? C241 H243'b 1.873(8) . . ? C241 H243'c 1.871(7) . . ? C241 H244'a 2.053(7) . . ? C241 H244'b 2.076(7) . . ? C241 H244'c 2.074(7) . . ? C242 C243 2.456(15) . . ? C242 C244 2.514(19) . . ? C242 C244' 2.93(4) . . ? C242 C25 2.881(10) . . ? C242 H243a 2.635(12) . . ? C242 H243c 2.573(10) . . ? C242 H244a 2.586(10) . . ? C242 H242'a 1.893(9) . . ? C242 H242'b 1.586(13) . . ? C242 H242'c 2.570(11) . . ? C242 H243'a 1.512(13) . . ? C242 H243'b 2.151(10) . . ? C242 H25 2.469(9) . . ? C243 C244 2.47(2) . . ? C243 H242a 2.659(9) . . ? C243 H242b 2.541(11) . . ? C243 H244a 2.689(9) . . ? C243 H244c 2.635(12) . . ? C243 H243'a 1.659(8) . . ? C243 H243'c 2.236(11) . . ? C243 H244'a 2.086(9) . . ? C243 H244'c 1.774(11) . . ? C244 C243' 2.56(4) . . ? C244 H242a 2.679(17) . . ? C244 H243a 2.65(2) . . ? C244 H243b 2.675(16) . . ? C244 H242'a 1.852(14) . . ? C244 H242'b 2.525(15) . . ? C244 H242'c 1.633(17) . . ? C244 H243'a 2.653(19) . . ? C244 H244'c 1.878(16) . . ? C242' C243' 2.47(5) . . ? C242' C244' 2.56(5) . . ? C242' H242a 1.93(4) . . ? C242' H242b 2.51(3) . . ? C242' H244a 1.86(4) . . ? C242' H244c 2.51(3) . . ? C242' H243'a 2.61(4) . . ? C242' H243'c 2.52(3) . . ? C242' H244'a 2.70(4) . . ? C242' H244'b 2.51(3) . . ? C243' C244' 2.50(5) . . ? C243' H242a 1.60(3) . . ? C243' H242c 2.17(4) . . ? C243' H243a 1.62(3) . . ? C243' H243b 2.22(3) . . ? C243' H244a 2.70(3) . . ? C243' H244'a 2.56(3) . . ? C244' H23 2.48(3) . . ? C244' H243a 2.03(5) . . ? C244' H243b 1.85(4) . . ? C244' H244b 2.02(5) . . ? C244' H242'a 2.67(3) . . ? C244' H242'c 2.66(5) . . ? C244' H243'a 2.56(4) . . ? C25 S2 2.726(6) . . ? C26 H21 2.46(6) . . ? C26 H25 2.037(5) . . ? S2 H13 2.7872(14) . . ? S2 H21 2.56(6) . . ? O31 C32 2.381(6) . . ? O31 C36 2.408(6) . . ? O31 S3 3.013(5) . . ? O31 O41 2.925(6) . . ? O31 S4 2.997(5) . . ? C31 C33 2.427(7) . . ? C31 C34 2.855(6) . . ? C31 C35 2.430(7) . . ? C31 S3 2.756(6) . . ? C31 S4 2.762(6) . . ? C32 C34 2.439(7) . . ? C32 C35 2.760(8) . . ? C32 C36 2.404(9) . . ? C32 C46 2.801(9) . . ? C32 H33 2.014(5) . . ? C33 C341 2.574(7) . . ? C33 C343 2.874(8) . . ? C33 C35 2.373(9) . . ? C33 C36 2.756(8) . . ? C33 S4 2.739(5) . . ? C34 C342 2.511(6) . . ? C34 C343 2.517(9) . . ? C34 C344 2.504(9) . . ? C34 C36 2.429(7) . . ? C34 H33 2.045(6) . . ? C34 H342c 2.668(4) . . ? C34 H343a 2.693(6) . . ? C34 H344b 2.669(6) . . ? C34 H344c 2.691(6) . . ? C34 H35 2.031(6) . . ? C341 C35 2.523(7) . . ? C341 H342a 2.068(4) . . ? C341 H342b 2.066(6) . . ? C341 H342c 2.063(5) . . ? C341 H343a 2.050(6) . . ? C341 H343b 2.050(6) . . ? C341 H343c 2.044(7) . . ? C341 H344a 2.054(6) . . ? C341 H344b 2.054(6) . . ? C341 H344c 2.051(7) . . ? C341 H35 2.660(6) . . ? C342 C343 2.494(11) . . ? C342 C344 2.482(8) . . ? C342 H343b 2.660(7) . . ? C342 H343c 2.649(7) . . ? C342 H344a 2.656(6) . . ? C342 H344c 2.635(6) . . ? C343 C344 2.457(11) . . ? C343 H33 2.517(7) . . ? C343 H342a 2.629(8) . . ? C343 H344a 2.608(9) . . ? C343 H344b 2.665(8) . . ? C344 H342a 2.681(5) . . ? C344 H342b 2.651(5) . . ? C344 H343a 2.664(8) . . ? C344 H343b 2.606(7) . . ? C35 S3 2.748(5) . . ? C36 H35 2.005(5) . . ? O41 C42 2.409(7) . . ? O41 C46 2.370(7) . . ? O41 S4 3.002(4) . . ? O41 H021a 2.599(3) . 2 ? C41 C43 2.423(7) . . ? C41 C44 2.844(7) . . ? C41 C45 2.421(7) . . ? C41 S4 2.774(5) . . ? C41 H41 1.87(10) . . ? C42 C44 2.436(7) . . ? C42 C45 2.767(8) . . ? C42 C46 2.407(7) . . ? C42 H41 2.61(10) . . ? C42 H43 2.017(5) . . ? C43 C441 2.540(8) . . ? C43 C45 2.370(8) . . ? C43 C46 2.757(8) . . ? C44 C442 2.485(11) . . ? C44 C443 2.516(10) . . ? C44 C444 2.510(6) . . ? C44 C46 2.437(7) . . ? C44 H43 2.029(6) . . ? C44 H442b 2.688(6) . . ? C44 H442c 2.643(7) . . ? C44 H444b 2.697(4) . . ? C44 H444c 2.698(4) . . ? C44 H45 2.039(6) . . ? C441 C45 2.560(8) . . ? C441 H43 2.685(6) . . ? C441 H442a 2.057(7) . . ? C441 H442b 2.063(7) . . ? C441 H442c 2.059(6) . . ? C441 H443a 2.023(6) . . ? C441 H443b 2.024(6) . . ? C441 H443c 2.030(6) . . ? C441 H444a 2.051(4) . . ? C441 H444b 2.058(5) . . ? C441 H444c 2.057(5) . . ? C442 C443 2.479(15) . . ? C442 C444 2.465(11) . . ? C442 H443a 2.630(8) . . ? C442 H443b 2.658(10) . . ? C442 H444a 2.641(7) . . ? C442 H444c 2.619(9) . . ? C443 C444 2.436(12) . . ? C443 C45 2.856(9) . . ? C443 H442a 2.624(12) . . ? C443 H444a 2.588(9) . . ? C443 H444b 2.648(10) . . ? C443 H45 2.483(8) . . ? C444 H442a 2.656(8) . . ? C444 H442b 2.611(8) . . ? C444 H443a 2.596(7) . . ? C444 H443c 2.629(8) . . ? C45 S4 2.735(5) . . ? C46 H45 2.019(5) . . ? S4 H33 2.7948(13) . . ? S4 H45 2.7923(14) . . ? N0 C012 2.555(13) . . ? N0 C022 2.416(11) . . ? N0 C032 2.513(12) . . ? N0 H011a 2.082(5) . . ? N0 H011b 2.076(6) . . ? N0 H021a 1.993(5) . . ? N0 H021b 1.987(5) . . ? N0 H022b 2.564(7) . . ? N0 H022c 2.687(7) . . ? N0 H031a 2.117(7) . . ? N0 H031b 2.108(6) . . ? N0 H032b 2.681(6) . . ? C011 C021 2.502(10) . . ? C011 C031 2.532(12) . . ? C011 H0 1.930(8) . . ? C011 H012a 2.056(8) . . ? C011 H012b 2.040(7) . . ? C011 H012c 2.027(7) . . ? C011 H021b 2.625(6) . . ? C011 H022b 2.672(9) . . ? C011 H031a 2.631(9) . . ? C012 H011a 2.029(9) . . ? C012 H011b 2.020(11) . . ? C012 H021b 2.652(11) . . ? C021 C031 2.516(13) . . ? C021 H0 1.962(6) . . ? C021 H011b 2.699(7) . . ? C021 H022a 2.023(10) . . ? C021 H022b 2.010(9) . . ? C021 H022c 1.995(9) . . ? C021 H031b 2.693(10) . . ? C022 H0 2.417(8) . . ? C022 H021a 2.001(9) . . ? C022 H021b 1.987(8) . . ? C031 H0 2.223(7) . . ? C031 H021a 2.614(8) . . ? C031 H032a 2.072(8) . . ? C031 H032b 2.060(7) . . ? C031 H032c 2.054(8) . . ? C032 H021a 2.636(10) . . ? C032 H031a 2.053(8) . . ? C032 H031b 2.041(9) . . ? H13 H144b 2.2165(5) . . ? H13 H444b 2.3927(4) . '2 666' ? H142a H142b 1.5514(4) . . ? H142a H142c 1.5514(3) . . ? H142b H142c 1.5515(3) . . ? H143a H143b 1.5514(2) . . ? H143a H143c 1.5513(4) . . ? H143b H143c 1.5514(2) . . ? H143c H15 2.1295(4) . . ? H144a H144b 1.5514(2) . . ? H144a H144c 1.5514(2) . . ? H144b H144c 1.5514(4) . . ? H23 H244c 2.1945(4) . . ? H23 H244'b 2.3778(4) . . ? H23 H244'c 2.0804(4) . . ? H242a H242b 1.5513(3) . . ? H242a H242c 1.5515(3) . . ? H242a H242'a 1.7195(3) . . ? H242a H242'b 2.0871(3) . . ? H242a H243'a 1.2082(2) . . ? H242a H243'c 1.5873(3) . . ? H242b H242c 1.5514(4) . . ? H242b H243c 2.2968(4) . . ? H242b H242'b 2.3079(5) . . ? H242b H243'a 1.7287(4) . . ? H242b H243'b 1.8619(3) . . ? H242b H25 2.2058(4) . . ? H242c H242'a 1.7988(4) . . ? H242c H242'c 2.2282(3) . . ? H242c H243'c 1.7108(4) . . ? H242c H25 2.2730(4) . . ? H243a H243b 1.5512(4) . . ? H243a H243c 1.5513(4) . . ? H243a H243'a 1.3560(2) . . ? H243a H243'b 1.5511(4) . . ? H243a H244'a 1.7924(3) . . ? H243a H244'c 2.0833(4) . . ? H243b H243c 1.5513(3) . . ? H243b H243'b 1.8104(3) . . ? H243b H244'a 2.2466(3) . . ? H243b H244'c 1.2765(2) . . ? H243c H243'a 1.8845(3) . . ? H243c H243'c 1.9861(3) . . ? H244a H244b 1.5516(2) . . ? H244a H244c 1.5515(4) . . ? H244a H242'a 1.5509(2) . . ? H244a H242'c 2.0466(4) . . ? H244a H244'a 1.0749(2) . . ? H244a H244'b 1.4634(4) . . ? H244a H244'c 2.2778(4) . . ? H244b H244c 1.5513(2) . . ? H244b H242'a 1.6933(4) . . ? H244b H242'b 2.0845(4) . . ? H244b H244'a 2.3708(4) . . ? H244b H244'b 1.5047(2) . . ? H244c H242'c 2.2644(3) . . ? H244c H244'a 1.5745(2) . . ? H244c H244'c 1.4079(3) . . ? H242'a H242'b 1.5513(4) . . ? H242'a H242'c 1.5514(3) . . ? H242'b H242'c 1.5515(2) . . ? H242'c H244'b 2.2317(3) . . ? H243'a H243'b 1.5540(2) . . ? H243'a H243'c 1.5541(4) . . ? H243'a H244'a 2.2771(3) . . ? H243'b H243'c 1.5512(2) . . ? H243'c H25 2.2517(4) . . ? H244'a H244'b 1.5558(2) . . ? H244'a H244'c 1.5555(3) . . ? H244'b H244'c 1.5514(4) . . ? H244'c H011a 2.2256(3) . '1 655' ? H33 H343a 2.3363(5) . . ? H33 H343c 2.2492(4) . . ? H342a H342b 1.5513(3) . . ? H342a H342c 1.5514(4) . . ? H342b H342c 1.5513(3) . . ? H343a H343b 1.5513(3) . . ? H343a H343c 1.5513(3) . . ? H343b H343c 1.5513(3) . . ? H343b H344a 2.3983(5) . . ? H343b H022a 2.3122(4) . '1 665' ? H344a H344b 1.5514(2) . . ? H344a H344c 1.5514(3) . . ? H344b H344c 1.5514(3) . . ? H344c H35 2.2625(4) . . ? H41 H032c 2.37(10) . . ? H43 H442b 2.3906(5) . . ? H43 H444c 2.3271(4) . . ? H442a H442b 1.5514(2) . . ? H442a H442c 1.5514(3) . . ? H442b H442c 1.5514(4) . . ? H442b H444c 2.3994(5) . . ? H443a H443b 1.5513(3) . . ? H443a H443c 1.5513(3) . . ? H443a H444a 2.3840(6) . . ? H443b H443c 1.5514(3) . . ? H443b H45 2.2120(5) . . ? H443c H45 2.3120(4) . . ? H444a H444b 1.5514(3) . . ? H444a H444c 1.5514(3) . . ? H444b H444c 1.5513(4) . . ? H0 H011a 2.2434(5) . . ? H0 H011b 2.1421(4) . . ? H0 H022c 2.3482(3) . . ? H011a H011b 1.5512(3) . . ? H011a H012a 2.3437(4) . . ? H011a H012c 2.2987(4) . . ? H011b H012a 2.2935(4) . . ? H011b H012b 2.3493(4) . . ? H011b H022b 2.0980(3) . . ? H012a H012b 1.5513(4) . . ? H012a H012c 1.5512(2) . . ? H012b H012c 1.5512(2) . . ? H012b H021b 2.0938(5) . . ? H021a H021b 1.5514(2) . . ? H021a H022a 2.3337(4) . . ? H021a H022c 2.2472(5) . . ? H021a H032b 2.0645(4) . . ? H021b H022a 2.2445(5) . . ? H021b H022b 2.3371(5) . . ? H022a H022b 1.5514(3) . . ? H022a H022c 1.5514(3) . . ? H022b H022c 1.5513(3) . . ? H031a H031b 1.5514(3) . . ? H031a H032a 2.3704(6) . . ? H031a H032c 2.3569(4) . . ? H031b H032a 2.3600(4) . . ? H031b H032b 2.3672(4) . . ? H032a H032b 1.5511(2) . . ? H032a H032c 1.5512(4) . . ? H032b H032c 1.5513(3) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 884 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 16 _reflns_limit_k_min -17 _reflns_limit_k_max 16 _reflns_limit_l_min -21 _reflns_limit_l_max 21 _reflns_number_observed ? _reflns_d_resolution_high .73 _reflns_d_resolution_low 14.696 _diffrn_reflns_av_sigmaI/netI .114 _diffrn_reflns_theta_min 1.38 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 153 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .137 _refine_ls_wR_factor_all .106 _refine_ls_goodness_of_fit_all 1.514 _refine_ls_shift/su_mean .005 #===END data_global _audit_creation_method Xtal3.6 _audit_creation_date 97-04-27 _audit_update_record ? #============================================================================== # (Publishing Staff Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 1. SUBMISSION DETAILS #---------------------- _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Department of Chemistry University of Western Australia Nedlands Western Australia 6907 Australia ; _publ_contact_author_email bws@crystal.uwa.edu.au _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 _publ_contact_letter ; ? #<< contact letter ; _publ_requested_journal 'Inorg.Chem.' _publ_requested_category ? _publ_section_title ; ? #<< paper title text ; _publ_section_title_footnote ; ? #<< paper footnote text ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Skelton, Brian W.' . ; Crystallography Centre, University of Western Australia, Nedlands, WA 6907 Australia. ; _publ_section_synopsis ; ? #<< synopsis if FI,CI,CM,CO papers ; _publ_section_abstract ; ? #<< abstract text ; _publ_section_comment ; ? #<< scientific commentary text ; _publ_section_exptl_prep ; ? #<< material & crystal preparation text ; _publ_section_exptl_refinement ; ? #<< crystallographic methods used ; _publ_section_acknowledgements ; ? #<< acknowledgements text ; _publ_section_references ; Sheldrick, G M. (1996). SADABS. Pogram for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_lis4l # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C49 H70 N2 O5 S4' _chemical_formula_moiety ? _chemical_formula_weight 895.37 _chemical_melting_point ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P_-1 _symmetry_space_group_name_Hall -p_1 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _cell_length_a 11.564(2) _cell_length_b 13.540(2) _cell_length_c 17.513(2) _cell_angle_alpha 76.458(2) _cell_angle_beta 85.406(2) _cell_angle_gamma 67.599(2) _cell_volume 2464.6(6) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.206 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 5812 _cell_measurement_theta_min 2.7 _cell_measurement_theta_max 27.4 _cell_measurement_temperature 153 _exptl_absorpt_coefficient_mu .238 _exptl_crystal_description block _exptl_crystal_size_max .4 _exptl_crystal_size_mid .35 _exptl_crystal_size_min .2 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min 0.844 _exptl_absorpt_correction_T_max 0.928 _diffrn_reflns_number 28252 _reflns_number_total 11873 _reflns_Friedel_coverage 0 _reflns_number_gt 9350 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.03 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .0184 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 23 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .041 _refine_ls_wR_factor_ref .051 _refine_ls_goodness_of_fit_ref 1.678 _refine_ls_number_reflns 9350 _refine_ls_number_parameters 803 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment mixed _refine_ls_shift/su_max .046 _refine_diff_density_min -.386 _refine_diff_density_max .483 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 98 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 140 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 4 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 10 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 8 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O11 .27740(12) -.01696(12) .32662(8) .0429(13) Uani ? ? 1.00000 ? ? C11 .18575(16) .02722(12) .27081(10) .0278(14) Uani ? ? 1.00000 ? ? C12 .05926(15) .05787(12) .29127(10) .0259(13) Uani ? ? 1.00000 ? ? C13 -.03298(17) .10555(14) .23313(11) .0309(14) Uani ? ? 1.00000 ? ? C14 -.00427(17) .12320(13) .15362(10) .0327(14) Uani ? ? 1.00000 ? ? C141 -.1060(2) .18036(17) .08966(12) .0454(18) Uani ? ? 1.00000 ? ? C142 -.0958(4) .0954(4) .0386(3) .055(4) Uani ? ? .50000 ? ? C143 -.0805(4) .2727(5) .0328(3) .063(5) Uani ? ? .50000 ? ? C144 -.2342(4) .2194(4) .1187(2) .049(4) Uani ? ? .50000 ? ? C142' -.1928(5) .1165(5) .0977(3) .074(6) Uani ? ? .50000 ? ? C143' -.0560(6) .2021(5) .0096(3) .078(6) Uani ? ? .50000 ? ? C144' -.1907(6) .2972(5) .1123(4) .088(6) Uani ? ? .50000 ? ? C15 .12275(17) .08670(13) .13452(11) .0317(15) Uani ? ? 1.00000 ? ? C16 .21707(16) .04029(13) .19105(10) .0286(14) Uani ? ? 1.00000 ? ? S1 .37638(4) -.00413(3) .16077(3) .0325(4) Uani ? ? 1.00000 ? ? O21 .19776(11) .12612(10) .43575(8) .0394(11) Uani ? ? 1.00000 ? ? C21 .07702(14) .19687(12) .43180(9) .0236(12) Uani ? ? 1.00000 ? ? C22 .04319(14) .30170(12) .44640(9) .0218(12) Uani ? ? 1.00000 ? ? C23 -.08111(15) .37550(13) .43645(9) .0225(12) Uani ? ? 1.00000 ? ? C24 -.17482(15) .34835(13) .41236(9) .0256(13) Uani ? ? 1.00000 ? ? C241 -.30965(15) .43039(14) .39395(11) .0316(15) Uani ? ? 1.00000 ? ? C242 -.4038(2) .3792(2) .43089(14) .045(2) Uani ? ? 1.00000 ? ? C243 -.3293(2) .46274(18) .30442(12) .0396(17) Uani ? ? 1.00000 ? ? C244 -.3342(2) .5344(2) .4235(2) .055(2) Uani ? ? 1.00000 ? ? C25 -.13995(16) .24202(14) .40094(10) .0283(14) Uani ? ? 1.00000 ? ? C26 -.01738(15) .16752(12) .41033(9) .0243(13) Uani ? ? 1.00000 ? ? S2 .01930(4) .03407(3) .39278(2) .0278(3) Uani ? ? 1.00000 ? ? O31 .34692(10) .22638(8) .36958(7) .0251(9) Uani ? ? 1.00000 ? ? C31 .31088(14) .33508(12) .35104(9) .0206(12) Uani ? ? 1.00000 ? ? C32 .36372(14) .39007(12) .28821(9) .0217(12) Uani ? ? 1.00000 ? ? C33 .32189(15) .50407(13) .26908(9) .0244(13) Uani ? ? 1.00000 ? ? C34 .22759(15) .57019(12) .31070(9) .0241(13) Uani ? ? 1.00000 ? ? C341 .19072(16) .69501(13) .28966(10) .0297(14) Uani ? ? 1.00000 ? ? C342 .3019(2) .72070(17) .30830(16) .047(2) Uani ? ? 1.00000 ? ? C343 .0756(2) .75228(16) .33540(15) .048(2) Uani ? ? 1.00000 ? ? C344 .1585(2) .74024(17) .20184(12) .0455(19) Uani ? ? 1.00000 ? ? C35 .17694(15) .51595(13) .37326(9) .0230(12) Uani ? ? 1.00000 ? ? C36 .21667(14) .40172(12) .39382(9) .0215(12) Uani ? ? 1.00000 ? ? S3 .15575(4) .34175(3) .48110(2) .0225(3) Uani ? ? 1.00000 ? ? O41 .43763(11) .11051(9) .27029(6) .0276(9) Uani ? ? 1.00000 ? ? C41 .42766(14) .16483(12) .19486(9) .0232(12) Uani ? ? 1.00000 ? ? C42 .39865(14) .12279(13) .13575(10) .0259(13) Uani ? ? 1.00000 ? ? C43 .39080(16) .17765(14) .05715(10) .0292(14) Uani ? ? 1.00000 ? ? C44 .40862(15) .27662(14) .03332(10) .0286(14) Uani ? ? 1.00000 ? ? C441 .39693(18) .33735(15) -.05323(10) .0353(15) Uani ? ? 1.00000 ? ? C442 .5200(7) .3433(8) -.0801(3) .116(10) Uani ? ? .50000 ? ? C443 .2959(7) .4461(5) -.0643(3) .094(7) Uani ? ? .50000 ? ? C444 .3616(6) .2776(4) -.1080(2) .067(5) Uani ? ? .50000 ? ? C442' .4737(5) .2603(4) -.1049(2) .048(4) Uani ? ? .50000 ? ? C443' .4472(5) .4341(4) -.0672(2) .045(4) Uani ? ? .50000 ? ? C444' .2590(4) .3876(4) -.0761(3) .046(4) Uani ? ? .50000 ? ? C45 .43586(15) .31794(14) .09225(10) .0273(14) Uani ? ? 1.00000 ? ? C46 .44654(14) .26432(13) .17107(9) .0238(13) Uani ? ? 1.00000 ? ? S4 .50001(4) .31647(3) .23968(2) .0259(3) Uani ? ? 1.00000 ? ? C101 .0836(2) .34193(18) .22286(15) .049(2) Uani ? ? 1.00000 ? ? C102 .0806(3) .5028(3) .11851(16) .068(3) Uani ? ? 1.00000 ? ? N10 .03850(14) .46003(12) .19430(9) .0354(13) Uani ? ? 1.00000 ? ? C10 -.03408(18) .52770(18) .23833(13) .0419(18) Uani ? ? 1.00000 ? ? O10 -.07738(14) .62776(13) .21888(11) .0653(16) Uani ? ? 1.00000 ? ? N .62873(15) -.09770(13) .32477(10) .0382(13) Uani ? ? 1.00000 ? ? C011 .7253(2) -.07904(17) .36786(14) .0448(18) Uani ? ? 1.00000 ? ? C012 .6868(2) .03637(18) .37556(17) .050(2) Uani ? ? 1.00000 ? ? C021 .6864(2) -.1573(2) .25996(15) .060(2) Uani ? ? 1.00000 ? ? C022 .7349(3) -.0910(3) .19384(18) .081(3) Uani ? ? 1.00000 ? ? C031 .5593(2) -.15922(16) .37916(13) .0432(18) Uani ? ? 1.00000 ? ? C032 .4977(2) -.10737(19) .44641(13) .044(2) Uani ? ? 1.00000 ? ? H11 .247(3) -.004(3) .3681(18) .104(11) Uiso ? ? 1.00000 ? ? H13 -.116(2) .1269(16) .2514(12) .049(6) Uiso ? ? 1.00000 ? ? H142a -.14151 .11814 .00279 .05200 Uiso ? ? .50000 ? ? H142b -.09746 .03322 .06119 .05200 Uiso ? ? .50000 ? ? H142c -.03368 .06663 .01871 .05200 Uiso ? ? .50000 ? ? H143a -.13178 .30535 -.00065 .05300 Uiso ? ? .50000 ? ? H143b -.00741 .27116 .00953 .05300 Uiso ? ? .50000 ? ? H143c -.08130 .32137 .05129 .05300 Uiso ? ? .50000 ? ? H144a -.28768 .24879 .08450 .05600 Uiso ? ? .50000 ? ? H144b -.26021 .25151 .14936 .05600 Uiso ? ? .50000 ? ? H144c -.26821 .18277 .14963 .05600 Uiso ? ? .50000 ? ? H142'a -.26784 .16012 .05044 .08600 Uiso ? ? .50000 ? ? H142'b -.24992 .11762 .15810 .08600 Uiso ? ? .50000 ? ? H142'c -.12174 .02395 .07905 .08600 Uiso ? ? .50000 ? ? H143'a -.14468 .26139 -.03399 .08900 Uiso ? ? .50000 ? ? H143'b -.00146 .10881 -.00859 .08900 Uiso ? ? .50000 ? ? H143'c -.01218 .27263 .01204 .08900 Uiso ? ? .50000 ? ? H144'a -.27877 .34139 .06385 .10200 Uiso ? ? .50000 ? ? H144'b -.11890 .35356 .10619 .10200 Uiso ? ? .50000 ? ? H144'c -.24060 .27404 .17200 .10200 Uiso ? ? .50000 ? ? H15 .1489(17) .0978(14) .0800(11) .035(5) Uiso ? ? 1.00000 ? ? H21 .277(4) .175(3) .407(2) .167(15) Uiso ? ? 1.00000 ? ? H23 -.0983(15) .4449(13) .4475(9) .022(4) Uiso ? ? 1.00000 ? ? H242a -.487(2) .4300(17) .4225(12) .051(6) Uiso ? ? 1.00000 ? ? H242b -.392(2) .3540(17) .4860(14) .055(7) Uiso ? ? 1.00000 ? ? H242c -.398(2) .3106(18) .4132(12) .052(6) Uiso ? ? 1.00000 ? ? H243a -.417(2) .5120(17) .2897(12) .053(6) Uiso ? ? 1.00000 ? ? H243b -.3090(18) .3982(17) .2778(12) .047(6) Uiso ? ? 1.00000 ? ? H243c -.275(2) .4986(18) .2770(13) .058(7) Uiso ? ? 1.00000 ? ? H244a -.420(2) .5817(19) .4128(13) .066(7) Uiso ? ? 1.00000 ? ? H244b -.277(2) .5712(18) .3964(13) .059(7) Uiso ? ? 1.00000 ? ? H244c -.321(2) .5185(18) .4773(14) .057(7) Uiso ? ? 1.00000 ? ? H25 -.2071(17) .2190(14) .3867(10) .036(5) Uiso ? ? 1.00000 ? ? H33 .3626(17) .5395(14) .2243(11) .034(5) Uiso ? ? 1.00000 ? ? H342a .282(2) .798(2) .2985(13) .063(7) Uiso ? ? 1.00000 ? ? H342b .382(2) .6818(18) .2769(13) .060(7) Uiso ? ? 1.00000 ? ? H342c .311(2) .7000(17) .3673(14) .055(7) Uiso ? ? 1.00000 ? ? H343a .057(2) .8343(18) .3177(13) .057(6) Uiso ? ? 1.00000 ? ? H343b .095(2) .7332(18) .3919(14) .059(7) Uiso ? ? 1.00000 ? ? H343c .003(2) .7287(18) .3262(13) .057(7) Uiso ? ? 1.00000 ? ? H344a .1335(19) .8210(17) .1875(11) .046(6) Uiso ? ? 1.00000 ? ? H344b .085(2) .7219(17) .1880(12) .054(6) Uiso ? ? 1.00000 ? ? H344c .229(2) .7081(18) .1672(13) .059(7) Uiso ? ? 1.00000 ? ? H35 .1120(17) .5556(14) .4048(10) .030(5) Uiso ? ? 1.00000 ? ? H41 .404(3) .170(2) .3154(17) .105(10) Uiso ? ? 1.00000 ? ? H43 .3703(16) .1448(13) .0182(10) .028(4) Uiso ? ? 1.00000 ? ? H442a .51613 .37629 -.12961 .09400 Uiso ? ? .50000 ? ? H442b .57032 .29856 -.08145 .09400 Uiso ? ? .50000 ? ? H442c .55928 .38023 -.05716 .09400 Uiso ? ? .50000 ? ? H443a .29121 .48731 -.11101 .08800 Uiso ? ? .50000 ? ? H443b .29683 .48438 -.03790 .08800 Uiso ? ? .50000 ? ? H443c .21344 .44920 -.03937 .08800 Uiso ? ? .50000 ? ? H444a .36236 .31125 -.16250 .07800 Uiso ? ? .50000 ? ? H444b .30317 .26197 -.09717 .07800 Uiso ? ? .50000 ? ? H444c .41741 .20456 -.10475 .07800 Uiso ? ? .50000 ? ? H442'a .46736 .30270 -.16174 .06400 Uiso ? ? .50000 ? ? H442'b .43380 .20039 -.10387 .06400 Uiso ? ? .50000 ? ? H442'c .56455 .22675 -.08612 .06400 Uiso ? ? .50000 ? ? H443'a .43504 .47317 -.12508 .06700 Uiso ? ? .50000 ? ? H443'b .55244 .39478 -.05504 .06700 Uiso ? ? .50000 ? ? H443'c .39794 .48998 -.03407 .06700 Uiso ? ? .50000 ? ? H444'a .24728 .43410 -.13390 .06700 Uiso ? ? .50000 ? ? H444'b .21327 .44940 -.03454 .06700 Uiso ? ? .50000 ? ? H444'c .22654 .32605 -.07189 .06700 Uiso ? ? .50000 ? ? H45 .4524(16) .3812(14) .0786(10) .027(5) Uiso ? ? 1.00000 ? ? H10 -.055(2) .4855(18) .2920(14) .061(7) Uiso ? ? 1.00000 ? ? H101a .058(2) .3106(18) .1899(13) .057(7) Uiso ? ? 1.00000 ? ? H101b .177(2) .3120(18) .2240(13) .063(7) Uiso ? ? 1.00000 ? ? H101c .048(2) .327(2) .2717(16) .074(8) Uiso ? ? 1.00000 ? ? H102a .170(3) .476(2) .1216(17) .103(11) Uiso ? ? 1.00000 ? ? H102b .037(4) .588(3) .104(2) .141(14) Uiso ? ? 1.00000 ? ? H102c .056(3) .471(2) .0807(17) .087(10) Uiso ? ? 1.00000 ? ? H .5716(19) -.0333(16) .3038(11) .040(5) Uiso ? ? 1.00000 ? ? H011a .7372(17) -.1335(15) .4199(11) .038(5) Uiso ? ? 1.00000 ? ? H011b .805(2) -.102(2) .3415(14) .068(7) Uiso ? ? 1.00000 ? ? H012a .746(2) .0408(19) .4077(14) .069(7) Uiso ? ? 1.00000 ? ? H012b .681(2) .081(2) .3281(16) .078(9) Uiso ? ? 1.00000 ? ? H012c .605(2) .0578(17) .4044(12) .054(6) Uiso ? ? 1.00000 ? ? H021a .755(2) -.231(2) .2880(14) .069(7) Uiso ? ? 1.00000 ? ? H021b .616(2) -.1791(17) .2430(13) .059(7) Uiso ? ? 1.00000 ? ? H022a .772(3) -.133(2) .1568(18) .092(9) Uiso ? ? 1.00000 ? ? H022b .666(2) -.027(2) .1672(14) .069(8) Uiso ? ? 1.00000 ? ? H022c .805(3) -.075(2) .2105(18) .100(11) Uiso ? ? 1.00000 ? ? H031a .498(2) -.1616(15) .3468(12) .043(6) Uiso ? ? 1.00000 ? ? H031b .622(2) -.2346(18) .3982(12) .051(6) Uiso ? ? 1.00000 ? ? H032a .448(2) -.146(2) .4743(15) .074(8) Uiso ? ? 1.00000 ? ? H032b .557(2) -.1140(17) .4837(13) .055(6) Uiso ? ? 1.00000 ? ? H032c .4426(18) -.0269(16) .4282(11) .037(5) Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O11 .0313(7) .0638(9) .0383(8) -.0154(7) -.0011(6) -.0234(7) C11 .0320(9) .0209(8) .0356(9) -.0120(7) .0008(7) -.0120(7) C12 .0315(9) .0185(7) .0301(9) -.0114(7) .0022(7) -.0068(7) C13 .0276(9) .0248(8) .0371(10) -.0071(7) .0020(7) -.0059(7) C14 .0350(10) .0222(8) .0345(10) -.0051(7) -.0005(8) -.0034(7) C141 .0393(11) .0453(12) .0386(11) -.0056(9) -.0043(9) -.0010(9) C142 .046(2) .074(3) .037(2) -.010(2) -.009(2) -.015(2) C143 .040(3) .063(3) .056(3) -.010(2) -.004(2) .031(3) C144 .025(2) .065(3) .035(2) .003(2) -.0030(16) -.002(2) C142' .066(3) .092(4) .063(3) -.027(3) -.021(3) -.013(3) C143' .090(5) .074(4) .044(3) -.009(4) -.015(3) .005(3) C144' .085(4) .056(3) .089(4) .022(3) -.043(3) -.023(3) C15 .0389(10) .0216(8) .0327(10) -.0101(7) .0052(8) -.0062(7) C16 .0302(9) .0189(8) .0395(10) -.0100(7) .0065(7) -.0120(7) S1 .0317(2) .0233(2) .0457(3) -.00971(18) .0091(2) -.0176(2) O21 .0277(6) .0280(6) .0617(9) -.0014(5) -.0109(6) -.0201(6) C21 .0256(8) .0218(8) .0212(8) -.0064(6) -.0011(6) -.0046(6) C22 .0249(8) .0238(8) .0182(7) -.0110(6) -.0002(6) -.0042(6) C23 .0261(8) .0217(8) .0193(7) -.0089(6) .0008(6) -.0044(6) C24 .0236(8) .0274(8) .0259(8) -.0090(7) .0005(6) -.0072(7) C241 .0237(8) .0339(9) .0392(10) -.0076(7) -.0033(7) -.0157(8) C242 .0259(10) .0592(14) .0465(13) -.0146(10) .0027(9) -.0110(11) C243 .0294(10) .0422(11) .0425(11) -.0101(9) -.0080(8) -.0030(9) C244 .0273(11) .0482(13) .091(2) .0044(10) -.0151(12) -.0432(14) C25 .0274(9) .0297(9) .0335(9) -.0152(7) .0023(7) -.0108(7) C26 .0303(8) .0207(7) .0236(8) -.0122(7) .0028(6) -.0041(6) S2 .0349(2) .0206(2) .0311(2) -.01436(17) .00332(17) -.00562(17) O31 .0275(6) .0181(5) .0285(6) -.0068(5) .0006(5) -.0059(5) C31 .0219(7) .0182(7) .0220(7) -.0064(6) -.0041(6) -.0055(6) C32 .0200(7) .0225(7) .0233(8) -.0072(6) -.0005(6) -.0074(6) C33 .0262(8) .0243(8) .0237(8) -.0111(7) -.0007(6) -.0044(7) C34 .0255(8) .0203(7) .0257(8) -.0067(6) -.0036(6) -.0055(6) C341 .0323(9) .0189(8) .0347(9) -.0072(7) .0002(7) -.0043(7) C342 .0496(13) .0273(10) .0673(16) -.0160(10) -.0096(11) -.0092(10) C343 .0548(14) .0200(9) .0560(14) -.0047(9) .0143(11) -.0069(9) C344 .0581(14) .0276(10) .0397(11) -.0083(10) -.0055(10) .0022(9) C35 .0213(8) .0223(7) .0253(8) -.0058(6) -.0022(6) -.0082(6) C36 .0216(7) .0226(8) .0206(7) -.0082(6) -.0023(6) -.0045(6) S3 .0242(2) .0243(2) .02062(19) -.00953(16) -.00103(15) -.00675(15) O41 .0314(6) .0213(6) .0247(6) -.0045(5) -.0009(5) -.0038(5) C41 .0190(7) .0211(7) .0262(8) -.0024(6) .0006(6) -.0075(6) C42 .0220(8) .0233(8) .0325(9) -.0064(6) .0029(7) -.0106(7) C43 .0268(9) .0324(9) .0301(9) -.0087(7) .0023(7) -.0149(7) C44 .0253(8) .0303(9) .0265(8) -.0056(7) .0025(7) -.0082(7) C441 .0413(10) .0377(10) .0238(9) -.0115(8) .0022(8) -.0075(8) C442 .098(5) .236(10) .032(3) -.110(6) .001(3) .015(4) C443 .149(7) .055(3) .025(2) .014(4) .007(3) .000(2) C444 .113(5) .057(3) .027(2) -.027(3) -.012(3) -.009(2) C442' .063(3) .052(3) .027(2) -.019(2) .015(2) -.0141(18) C443' .060(3) .044(2) .031(2) -.026(2) .004(2) .0025(18) C444' .049(2) .051(3) .036(2) -.019(2) -.0116(18) .002(2) C45 .0270(8) .0242(8) .0298(9) -.0090(7) .0047(7) -.0070(7) C46 .0209(8) .0248(8) .0266(8) -.0065(6) .0015(6) -.0112(7) S4 .0232(2) .0285(2) .0297(2) -.01032(17) .00324(16) -.01307(17) C101 .0537(14) .0394(12) .0525(14) -.0142(11) -.0156(12) -.0092(11) C102 .0660(18) .079(2) .0453(15) -.0232(16) .0148(13) .0015(14) N10 .0344(8) .0365(8) .0309(8) -.0115(7) .0009(6) -.0023(7) C10 .0310(10) .0475(12) .0466(12) -.0124(9) -.0042(9) -.0116(10) O10 .0459(9) .0472(9) .0959(13) -.0011(7) -.0142(9) -.0254(9) N .0333(8) .0282(8) .0412(9) .0034(7) -.0079(7) -.0083(7) C011 .0326(11) .0391(11) .0530(13) -.0033(9) -.0105(10) -.0058(10) C012 .0371(12) .0387(12) .0712(17) -.0172(10) -.0158(12) .0027(12) C021 .0509(14) .0526(14) .0602(15) .0097(12) -.0038(12) -.0301(12) C022 .0570(18) .097(2) .0562(17) .0073(18) .0101(14) -.0226(17) C031 .0419(11) .0281(10) .0536(13) -.0053(9) -.0147(10) -.0063(9) C032 .0469(12) .0429(12) .0390(11) -.0152(10) -.0100(10) .0004(10) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published O11 C11 . . 1.358(2) ? O11 H11 . . .81(3) ? C11 C12 . . 1.401(2) ? C11 C16 . . 1.402(2) ? C12 C13 . . 1.390(2) ? C12 S2 . . 1.7863(17) ? C13 C14 . . 1.392(3) ? C13 H13 . . .95(2) ? C14 C141 . . 1.532(3) ? C14 C15 . . 1.400(3) ? C141 C142 . . 1.581(6) ? C141 C143 . . 1.514(6) ? C141 C144 . . 1.464(4) ? C141 C142' . . 1.536(8) ? C141 C143' . . 1.480(6) ? C141 C144' . . 1.634(6) ? C142 C142' . . 1.456(7) ? C142 C143' . . 1.637(10) ? C142 H142a . . .778(4) ? C142 H142b . . .850(5) ? C142 H142c . . .774(4) ? C142 H142'c . . 1.181(5) ? C142 H143'b . . 1.357(5) ? C143 C143' . . 1.057(10) ? C143 C144' . . 1.812(8) ? C143 H143a . . .791(5) ? C143 H143b . . .903(5) ? C143 H143c . . .796(7) ? C143 H143'c . . .842(5) ? C144 C142' . . 1.418(9) ? C144 C144' . . 1.309(10) ? C144 H144a . . .812(4) ? C144 H144b . . .743(5) ? C144 H144c . . .827(5) ? C144 H142'b . . 1.462(5) ? C144 H144'c . . 1.302(5) ? C142' H142b . . 1.473(6) ? C142' H144c . . 1.433(6) ? C142' H142'a . . 1.132(5) ? C142' H142'b . . 1.202(5) ? C142' H142'c . . 1.309(6) ? C143' H143a . . 1.315(6) ? C143' H143b . . 1.261(9) ? C143' H143'a . . 1.221(6) ? C143' H143'b . . 1.282(7) ? C143' H143'c . . 1.250(9) ? C144' H144b . . 1.248(7) ? C144' H144'a . . 1.246(6) ? C144' H144'b . . 1.309(8) ? C144' H144'c . . 1.188(6) ? C15 C16 . . 1.387(3) ? C15 H15 . . .972(19) ? C16 S1 . . 1.7848(18) ? S1 C42 . . 1.783(2) ? O21 C21 . . 1.3553(18) ? O21 H21 . . 1.33(5) ? C21 C22 . . 1.401(2) ? C21 C26 . . 1.399(3) ? C22 C23 . . 1.400(2) ? C22 S3 . . 1.782(2) ? C23 C24 . . 1.392(3) ? C23 H23 . . .947(19) ? C24 C241 . . 1.537(2) ? C24 C25 . . 1.398(3) ? C241 C242 . . 1.528(3) ? C241 C243 . . 1.537(3) ? C241 C244 . . 1.531(4) ? C242 H242a . . .94(2) ? C242 H242b . . .95(2) ? C242 H242c . . 1.02(3) ? C243 H243a . . .99(2) ? C243 H243b . . 1.03(2) ? C243 H243c . . .96(3) ? C244 H244a . . .96(2) ? C244 H244b . . 1.00(3) ? C244 H244c . . .93(2) ? C25 C26 . . 1.387(2) ? C25 H25 . . 1.01(2) ? C26 S2 . . 1.7873(18) ? O31 C31 . . 1.3325(18) ? O31 H21 . . 1.30(5) ? O31 H41 . . 1.33(3) ? C31 C32 . . 1.412(2) ? C31 C36 . . 1.414(2) ? C32 C33 . . 1.394(2) ? C32 S4 . . 1.7846(15) ? C33 C34 . . 1.399(2) ? C33 H33 . . 1.002(19) ? C34 C341 . . 1.536(2) ? C34 C35 . . 1.390(2) ? C341 C342 . . 1.531(4) ? C341 C343 . . 1.533(3) ? C341 C344 . . 1.535(3) ? C342 H342a . . .95(3) ? C342 H342b . . 1.06(2) ? C342 H342c . . 1.01(2) ? C343 H343a . . 1.02(2) ? C343 H343b . . .99(2) ? C343 H343c . . 1.04(3) ? C344 H344a . . .99(2) ? C344 H344b . . 1.03(3) ? C344 H344c . . 1.00(2) ? C35 C36 . . 1.399(2) ? C35 H35 . . .960(17) ? C36 S3 . . 1.7817(16) ? O41 C41 . . 1.3431(18) ? O41 H41 . . 1.20(3) ? C41 C42 . . 1.409(3) ? C41 C46 . . 1.408(3) ? C42 C43 . . 1.395(2) ? C43 C44 . . 1.395(3) ? C43 H43 . . .98(2) ? C44 C441 . . 1.535(2) ? C44 C45 . . 1.391(3) ? C441 C442 . . 1.489(9) ? C441 C443 . . 1.471(6) ? C441 C444 . . 1.556(7) ? C441 C442' . . 1.517(5) ? C441 C443' . . 1.588(6) ? C441 C444' . . 1.521(5) ? C442 C442' . . 1.569(13) ? C442 C443' . . 1.257(10) ? C442 H442a . . .874(6) ? C442 H442b . . .665(8) ? C442 H442c . . .955(11) ? C442 H442'c . . 1.489(11) ? C442 H443'b . . 1.089(11) ? C443 C443' . . 1.691(10) ? C443 C444' . . 1.096(10) ? C443 H443a . . .868(5) ? C443 H443b . . .774(7) ? C443 H443c . . 1.007(8) ? C443 H444'a . . 1.449(7) ? C443 H444'b . . 1.042(8) ? C444 C442' . . 1.231(9) ? C444 C444' . . 1.696(7) ? C444 H444a . . .957(4) ? C444 H444b . . .779(8) ? C444 H444c . . .944(5) ? C444 H442'b . . 1.051(5) ? C442' H444c . . 1.170(6) ? C442' H442'a . . 1.019(4) ? C442' H442'b . . 1.072(6) ? C442' H442'c . . 1.019(5) ? C443' H442a . . 1.492(5) ? C443' H442c . . 1.224(5) ? C443' H443'a . . 1.020(4) ? C443' H443'b . . 1.142(5) ? C443' H443'c . . 1.029(5) ? C444' H443c . . 1.117(5) ? C444' H444'a . . 1.048(4) ? C444' H444'b . . 1.181(5) ? C444' H444'c . . 1.023(6) ? C45 C46 . . 1.392(2) ? C45 H45 . . .92(2) ? C46 S4 . . 1.782(2) ? C101 N10 . . 1.453(3) ? C101 H101a . . .91(3) ? C101 H101b . . 1.00(3) ? C101 H101c . . .93(3) ? C102 N10 . . 1.444(3) ? C102 H102a . . .96(3) ? C102 H102b . . 1.04(4) ? C102 H102c . . .97(4) ? N10 C10 . . 1.334(3) ? C10 O10 . . 1.223(3) ? C10 H10 . . 1.04(2) ? N C011 . . 1.523(3) ? N C021 . . 1.510(3) ? N C031 . . 1.504(3) ? N H . . .884(17) ? C011 C012 . . 1.489(3) ? C011 H011a . . 1.011(18) ? C011 H011b . . .97(2) ? C012 H012a . . .95(3) ? C012 H012b . . .90(3) ? C012 H012c . . 1.00(2) ? C021 C022 . . 1.502(4) ? C021 H021a . . 1.05(2) ? C021 H021b . . 1.05(3) ? C022 H022a . . .93(3) ? C022 H022b . . .97(2) ? C022 H022c . . .99(4) ? C031 C032 . . 1.503(3) ? C031 H031a . . .96(2) ? C031 H031b . . .997(18) ? C032 H032a . . .96(3) ? C032 H032b . . .95(3) ? C032 H032c . . 1.018(17) ? H142b H142'c . . .43224(4) ? H142c H143'b . . .83628(8) ? H143a H143'a . . .98074(9) ? H143b H143'c . . .067495(7) ? H144b H144c . . .96869(14) ? H144b H144'c . . .65228(5) ? H144c H142'b . . .80401(12) ? H442c H443'b . . .19371(3) ? H443c H444'b . . .085105(10) ? H444c H442'b . . .17678(3) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published C11 O11 H11 . . . 109(2) ? O11 C11 C12 . . . 121.22(15) ? O11 C11 C16 . . . 120.01(15) ? C12 C11 C16 . . . 118.76(15) ? C11 C12 C13 . . . 120.16(15) ? C11 C12 S2 . . . 118.91(12) ? C13 C12 S2 . . . 120.93(13) ? C12 C13 C14 . . . 122.06(17) ? C12 C13 H13 . . . 115.4(12) ? C14 C13 H13 . . . 122.5(12) ? C13 C14 C141 . . . 122.05(16) ? C13 C14 C15 . . . 116.73(16) ? C141 C14 C15 . . . 121.22(16) ? C14 C141 C142 . . . 107.7(2) ? C14 C141 C143 . . . 110.7(3) ? C14 C141 C144 . . . 115.0(2) ? C14 C141 C142' . . . 109.2(2) ? C14 C141 C143' . . . 113.5(3) ? C14 C141 C144' . . . 104.8(3) ? C142 C141 C143 . . . 104.8(3) ? C142 C141 C144 . . . 107.6(3) ? C142 C141 C142' . . . 55.7(3) ? C142 C141 C143' . . . 64.6(4) ? C142 C141 C144' . . . 146.5(3) ? C143 C141 C144 . . . 110.4(3) ? C143 C141 C142' . . . 139.5(3) ? C143 C141 C143' . . . 41.3(4) ? C143 C141 C144' . . . 70.1(3) ? C144 C141 C142' . . . 56.4(3) ? C144 C141 C143' . . . 130.6(3) ? C144 C141 C144' . . . 49.6(4) ? C142' C141 C143' . . . 113.9(4) ? C142' C141 C144' . . . 105.8(4) ? C143' C141 C144' . . . 108.8(4) ? C141 C142 C142' . . . 60.6(4) ? C141 C142 C143' . . . 54.7(3) ? C141 C142 H142a . . . 115.3(4) ? C141 C142 H142b . . . 119.3(4) ? C141 C142 H142c . . . 121.2(6) ? C141 C142 H142'c . . . 107.8(3) ? C141 C142 H143'b . . . 97.7(4) ? C142' C142 C143' . . . 109.5(5) ? C142' C142 H142a . . . 95.6(4) ? C142' C142 H142b . . . 74.3(4) ? C142' C142 H142c . . . 160.0(5) ? C142' C142 H142'c . . . 58.4(3) ? C142' C142 H143'b . . . 158.1(6) ? C143' C142 H142a . . . 88.6(5) ? C143' C142 H142b . . . 163.7(5) ? C143' C142 H142c . . . 82.9(5) ? C143' C142 H142'c . . . 161.8(5) ? C143' C142 H143'b . . . 49.6(3) ? H142a C142 H142b . . . 107.0(7) ? H142a C142 H142c . . . 100.3(5) ? H142a C142 H142'c . . . 105.4(6) ? H142a C142 H143'b . . . 91.0(4) ? H142b C142 H142c . . . 89.6(5) ? H142b C142 H142'c . . . 15.90(11) ? H142b C142 H143'b . . . 123.5(4) ? H142c C142 H142'c . . . 105.3(5) ? H142c C142 H143'b . . . 34.0(2) ? H142'c C142 H143'b . . . 139.1(4) ? C141 C143 C143' . . . 67.6(5) ? C141 C143 C144' . . . 58.0(3) ? C141 C143 H143a . . . 114.0(6) ? C141 C143 H143b . . . 127.8(4) ? C141 C143 H143c . . . 115.4(5) ? C141 C143 H143'c . . . 128.4(4) ? C143' C143 C144' . . . 121.9(6) ? C143' C143 H143a . . . 89.5(7) ? C143' C143 H143b . . . 79.7(6) ? C143' C143 H143c . . . 166.3(7) ? C143' C143 H143'c . . . 81.5(6) ? C144' C143 H143a . . . 94.4(4) ? C144' C143 H143b . . . 151.4(7) ? C144' C143 H143c . . . 66.9(4) ? C144' C143 H143'c . . . 149.6(7) ? H143a C143 H143b . . . 105.0(6) ? H143a C143 H143c . . . 100.6(6) ? H143a C143 H143'c . . . 105.7(6) ? H143b C143 H143c . . . 88.8(6) ? H143b C143 H143'c . . . 1.91(3) ? H143c C143 H143'c . . . 86.9(6) ? C141 C144 C142' . . . 64.4(3) ? C141 C144 C144' . . . 72.0(4) ? C141 C144 H144a . . . 114.5(4) ? C141 C144 H144b . . . 129.1(6) ? C141 C144 H144c . . . 126.8(4) ? C141 C144 H142'b . . . 102.6(3) ? C141 C144 H144'c . . . 109.4(4) ? C142' C144 C144' . . . 136.0(5) ? C142' C144 H144a . . . 93.6(5) ? C142' C144 H144b . . . 147.8(6) ? C142' C144 H144c . . . 74.1(5) ? C142' C144 H142'b . . . 49.3(3) ? C142' C144 H144'c . . . 148.0(4) ? C144' C144 H144a . . . 99.5(5) ? C144' C144 H144b . . . 68.7(5) ? C144' C144 H144c . . . 142.7(6) ? C144' C144 H142'b . . . 154.1(4) ? C144' C144 H144'c . . . 54.1(4) ? H144a C144 H144b . . . 102.8(4) ? H144a C144 H144c . . . 99.3(5) ? H144a C144 H142'b . . . 105.6(5) ? H144a C144 H144'c . . . 116.0(4) ? H144b C144 H144c . . . 76.0(4) ? H144b C144 H142'b . . . 99.1(4) ? H144b C144 H144'c . . . 19.7(2) ? H144c C144 H142'b . . . 26.0(2) ? H144c C144 H144'c . . . 88.7(3) ? H142'b C144 H144'c . . . 107.5(3) ? C141 C142' C142 . . . 63.7(4) ? C141 C142' C144 . . . 59.3(4) ? C141 C142' H142b . . . 90.1(3) ? C141 C142' H144c . . . 88.3(4) ? C141 C142' H142'a . . . 108.4(4) ? C141 C142' H142'b . . . 112.4(5) ? C141 C142' H142'c . . . 103.9(4) ? C142 C142' C144 . . . 117.6(6) ? C142 C142' H142b . . . 33.7(2) ? C142 C142' H144c . . . 150.9(6) ? C142 C142' H142'a . . . 91.0(4) ? C142 C142' H142'b . . . 164.6(5) ? C142 C142' H142'c . . . 50.2(3) ? C144 C142' H142b . . . 149.0(6) ? C144 C142' H144c . . . 33.7(2) ? C144 C142' H142'a . . . 84.5(4) ? C144 C142' H142'b . . . 67.2(3) ? C144 C142' H142'c . . . 162.6(6) ? H142b C142' H144c . . . 166.4(4) ? H142b C142' H142'a . . . 102.9(4) ? H142b C142' H142'b . . . 136.6(5) ? H142b C142' H142'c . . . 16.55(7) ? H144c C142' H142'a . . . 90.4(3) ? H144c C142' H142'b . . . 34.12(15) ? H144c C142' H142'c . . . 154.5(4) ? H142'a C142' H142'b . . . 104.1(4) ? H142'a C142' H142'c . . . 106.4(5) ? H142'b C142' H142'c . . . 121.0(5) ? C141 C143' C142 . . . 60.7(3) ? C141 C143' C143 . . . 71.1(4) ? C141 C143' H143a . . . 89.6(4) ? C141 C143' H143b . . . 105.6(5) ? C141 C143' H143'a . . . 107.4(5) ? C141 C143' H143'b . . . 106.5(4) ? C141 C143' H143'c . . . 103.0(5) ? C142 C143' C143 . . . 129.8(6) ? C142 C143' H143a . . . 126.2(5) ? C142 C143' H143b . . . 160.7(5) ? C142 C143' H143'a . . . 98.9(5) ? C142 C143' H143'b . . . 53.7(3) ? C142 C143' H143'c . . . 159.7(5) ? C143 C143' H143a . . . 37.0(3) ? C143 C143' H143b . . . 44.8(4) ? C143 C143' H143'a . . . 82.1(5) ? C143 C143' H143'b . . . 165.8(7) ? C143 C143' H143'c . . . 41.8(4) ? H143a C143' H143b . . . 62.9(3) ? H143a C143' H143'a . . . 45.3(2) ? H143a C143' H143'b . . . 156.1(5) ? H143a C143' H143'c . . . 60.9(3) ? H143b C143' H143'a . . . 98.2(4) ? H143b C143' H143'b . . . 126.3(5) ? H143b C143' H143'c . . . 3.039(18) ? H143'a C143' H143'b . . . 111.6(6) ? H143'a C143' H143'c . . . 97.6(4) ? H143'b C143' H143'c . . . 129.0(6) ? C141 C144' C143 . . . 51.8(3) ? C141 C144' C144 . . . 58.4(3) ? C141 C144' H144b . . . 87.7(4) ? C141 C144' H144'a . . . 105.5(5) ? C141 C144' H144'b . . . 107.2(4) ? C141 C144' H144'c . . . 105.2(4) ? C143 C144' C144 . . . 102.0(5) ? C143 C144' H144b . . . 135.6(5) ? C143 C144' H144'a . . . 89.9(4) ? C143 C144' H144'b . . . 68.3(4) ? C143 C144' H144'c . . . 156.5(4) ? C144 C144' H144b . . . 33.7(3) ? C144 C144' H144'a . . . 78.2(5) ? C144 C144' H144'b . . . 164.9(5) ? C144 C144' H144'c . . . 62.6(4) ? H144b C144' H144'a . . . 83.7(5) ? H144b C144' H144'b . . . 153.1(6) ? H144b C144' H144'c . . . 30.93(17) ? H144'a C144' H144'b . . . 112.3(4) ? H144'a C144' H144'c . . . 103.0(5) ? H144'b C144' H144'c . . . 122.2(6) ? C14 C15 C16 . . . 122.61(17) ? C14 C15 H15 . . . 120.7(11) ? C16 C15 H15 . . . 116.6(11) ? C11 C16 C15 . . . 119.55(16) ? C11 C16 S1 . . . 121.19(13) ? C15 C16 S1 . . . 119.24(14) ? C16 S1 C42 . . . 100.75(8) ? C21 O21 H21 . . . 112.8(14) ? O21 C21 C22 . . . 121.71(17) ? O21 C21 C26 . . . 120.16(15) ? C22 C21 C26 . . . 118.11(13) ? C21 C22 C23 . . . 120.23(18) ? C21 C22 S3 . . . 120.86(11) ? C23 C22 S3 . . . 118.88(14) ? C22 C23 C24 . . . 122.01(17) ? C22 C23 H23 . . . 116.3(10) ? C24 C23 H23 . . . 121.6(10) ? C23 C24 C241 . . . 123.35(16) ? C23 C24 C25 . . . 116.82(14) ? C241 C24 C25 . . . 119.75(18) ? C24 C241 C242 . . . 110.89(14) ? C24 C241 C243 . . . 108.53(14) ? C24 C241 C244 . . . 111.27(18) ? C242 C241 C243 . . . 108.54(19) ? C242 C241 C244 . . . 109.27(18) ? C243 C241 C244 . . . 108.26(17) ? C241 C242 H242a . . . 111.7(15) ? C241 C242 H242b . . . 111.4(16) ? C241 C242 H242c . . . 115.7(13) ? H242a C242 H242b . . . 106.7(18) ? H242a C242 H242c . . . 108(2) ? H242b C242 H242c . . . 102.7(19) ? C241 C243 H243a . . . 111.6(12) ? C241 C243 H243b . . . 114.8(10) ? C241 C243 H243c . . . 113.4(15) ? H243a C243 H243b . . . 107(2) ? H243a C243 H243c . . . 107.7(18) ? H243b C243 H243c . . . 102(2) ? C241 C244 H244a . . . 108.3(18) ? C241 C244 H244b . . . 109.5(14) ? C241 C244 H244c . . . 111.3(15) ? H244a C244 H244b . . . 111(2) ? H244a C244 H244c . . . 108(2) ? H244b C244 H244c . . . 109(2) ? C24 C25 C26 . . . 122.2(2) ? C24 C25 H25 . . . 118.2(9) ? C26 C25 H25 . . . 119.6(9) ? C21 C26 C25 . . . 120.57(16) ? C21 C26 S2 . . . 120.25(11) ? C25 C26 S2 . . . 119.16(16) ? C12 S2 C26 . . . 99.95(8) ? C31 O31 H21 . . . 123.7(15) ? C31 O31 H41 . . . 118.6(12) ? H21 O31 H41 . . . 104(2) ? O31 C31 C32 . . . 122.39(13) ? O31 C31 C36 . . . 121.25(14) ? C32 C31 C36 . . . 116.36(13) ? C31 C32 C33 . . . 121.03(14) ? C31 C32 S4 . . . 121.04(11) ? C33 C32 S4 . . . 117.37(12) ? C32 C33 C34 . . . 122.69(15) ? C32 C33 H33 . . . 118.2(10) ? C34 C33 H33 . . . 119.1(10) ? C33 C34 C341 . . . 120.19(15) ? C33 C34 C35 . . . 116.25(14) ? C341 C34 C35 . . . 123.45(14) ? C34 C341 C342 . . . 108.38(13) ? C34 C341 C343 . . . 111.48(15) ? C34 C341 C344 . . . 110.44(17) ? C342 C341 C343 . . . 110.1(2) ? C342 C341 C344 . . . 108.97(18) ? C343 C341 C344 . . . 107.47(15) ? C341 C342 H342a . . . 111.4(15) ? C341 C342 H342b . . . 110.8(16) ? C341 C342 H342c . . . 105.9(15) ? H342a C342 H342b . . . 112(2) ? H342a C342 H342c . . . 101(2) ? H342b C342 H342c . . . 115.8(16) ? C341 C343 H343a . . . 106.5(12) ? C341 C343 H343b . . . 110.5(12) ? C341 C343 H343c . . . 109.3(12) ? H343a C343 H343b . . . 106(2) ? H343a C343 H343c . . . 114.9(17) ? H343b C343 H343c . . . 110(2) ? C341 C344 H344a . . . 111.4(13) ? C341 C344 H344b . . . 110.0(11) ? C341 C344 H344c . . . 113.2(12) ? H344a C344 H344b . . . 108.0(17) ? H344a C344 H344c . . . 107.9(18) ? H344b C344 H344c . . . 106(2) ? C34 C35 C36 . . . 122.43(14) ? C34 C35 H35 . . . 121.2(11) ? C36 C35 H35 . . . 116.3(11) ? C31 C36 C35 . . . 121.23(14) ? C31 C36 S3 . . . 120.53(11) ? C35 C36 S3 . . . 117.98(11) ? C22 S3 C36 . . . 104.09(8) ? C41 O41 H41 . . . 113.0(12) ? O41 C41 C42 . . . 120.53(16) ? O41 C41 C46 . . . 122.30(17) ? C42 C41 C46 . . . 117.17(14) ? S1 C42 C41 . . . 119.96(12) ? S1 C42 C43 . . . 119.24(16) ? C41 C42 C43 . . . 120.78(17) ? C42 C43 C44 . . . 122.26(19) ? C42 C43 H43 . . . 117.5(10) ? C44 C43 H43 . . . 120.2(10) ? C43 C44 C441 . . . 121.70(18) ? C43 C44 C45 . . . 116.45(15) ? C441 C44 C45 . . . 121.84(18) ? C44 C441 C442 . . . 108.9(2) ? C44 C441 C443 . . . 110.9(2) ? C44 C441 C444 . . . 112.7(2) ? C44 C441 C442' . . . 110.70(18) ? C44 C441 C443' . . . 111.8(2) ? C44 C441 C444' . . . 108.1(2) ? C442 C441 C443 . . . 112.4(5) ? C442 C441 C444 . . . 106.8(4) ? C442 C441 C442' . . . 62.9(5) ? C442 C441 C443' . . . 48.1(5) ? C442 C441 C444' . . . 141.6(3) ? C443 C441 C444 . . . 105.1(4) ? C443 C441 C442' . . . 136.9(3) ? C443 C441 C443' . . . 67.0(4) ? C443 C441 C444' . . . 42.9(4) ? C444 C441 C442' . . . 47.2(3) ? C444 C441 C443' . . . 134.4(3) ? C444 C441 C444' . . . 66.9(3) ? C442' C441 C443' . . . 106.7(3) ? C442' C441 C444' . . . 111.9(3) ? C443' C441 C444' . . . 107.6(3) ? C441 C442 C442' . . . 59.4(5) ? C441 C442 C443' . . . 70.1(4) ? C441 C442 H442a . . . 110.6(7) ? C441 C442 H442b . . . 121.7(13) ? C441 C442 H442c . . . 122.5(6) ? C441 C442 H442'c . . . 88.8(6) ? C441 C442 H443'b . . . 117.2(6) ? C442' C442 C443' . . . 123.3(7) ? C442' C442 H442a . . . 88.0(7) ? C442' C442 H442b . . . 73.1(10) ? C442' C442 H442c . . . 167.7(7) ? C442' C442 H442'c . . . 38.8(3) ? C442' C442 H443'b . . . 172.5(6) ? C443' C442 H442a . . . 86.9(7) ? C443' C442 H442b . . . 163.1(14) ? C443' C442 H442c . . . 65.5(7) ? C443' C442 H442'c . . . 158.9(8) ? C443' C442 H443'b . . . 57.7(6) ? H442a C442 H442b . . . 98.6(7) ? H442a C442 H442c . . . 101.7(11) ? H442a C442 H442'c . . . 101.0(7) ? H442a C442 H443'b . . . 99.5(10) ? H442b C442 H442c . . . 97.7(9) ? H442b C442 H442'c . . . 35.3(7) ? H442b C442 H443'b . . . 105.5(10) ? H442c C442 H442'c . . . 130.3(6) ? H442c C442 H443'b . . . 7.87(11) ? H442'c C442 H443'b . . . 138.0(6) ? C441 C443 C443' . . . 59.8(3) ? C441 C443 C444' . . . 71.0(4) ? C441 C443 H443a . . . 114.8(5) ? C441 C443 H443b . . . 117.7(7) ? C441 C443 H443c . . . 116.4(5) ? C441 C443 H444'a . . . 93.2(4) ? C441 C443 H444'b . . . 115.8(5) ? C443' C443 C444' . . . 127.1(5) ? C443' C443 H443a . . . 84.5(6) ? C443' C443 H443b . . . 77.0(7) ? C443' C443 H443c . . . 156.6(5) ? C443' C443 H444'a . . . 116.4(4) ? C443' C443 H444'b . . . 152.3(5) ? C444' C443 H443a . . . 100.3(7) ? C444' C443 H443b . . . 148.6(9) ? C444' C443 H443c . . . 64.0(6) ? C444' C443 H444'a . . . 46.1(3) ? C444' C443 H444'b . . . 67.0(6) ? H443a C443 H443b . . . 102.1(7) ? H443a C443 H443c . . . 115.5(7) ? H443a C443 H444'a . . . 54.3(4) ? H443a C443 H444'b . . . 118.7(7) ? H443b C443 H443c . . . 86.5(5) ? H443b C443 H444'a . . . 148.1(6) ? H443b C443 H444'b . . . 83.0(5) ? H443c C443 H444'a . . . 86.4(6) ? H443c C443 H444'b . . . 4.33(3) ? H444'a C443 H444'b . . . 90.7(6) ? C441 C444 C442' . . . 64.7(4) ? C441 C444 C444' . . . 55.6(3) ? C441 C444 H444a . . . 112.9(6) ? C441 C444 H444b . . . 117.7(5) ? C441 C444 H444c . . . 113.9(5) ? C441 C444 H442'b . . . 107.6(5) ? C442' C444 C444' . . . 117.8(6) ? C442' C444 H444a . . . 88.3(5) ? C442' C444 H444b . . . 153.3(5) ? C442' C444 H444c . . . 63.5(4) ? C442' C444 H442'b . . . 55.4(4) ? C444' C444 H444a . . . 98.8(4) ? C444' C444 H444b . . . 77.1(4) ? C444' C444 H444c . . . 157.5(4) ? C444' C444 H442'b . . . 157.1(4) ? H444a C444 H444b . . . 112.3(7) ? H444a C444 H444c . . . 103.6(5) ? H444a C444 H442'b . . . 102.6(4) ? H444b C444 H444c . . . 94.2(6) ? H444b C444 H442'b . . . 101.9(6) ? H444c C444 H442'b . . . 8.10(6) ? C441 C442' C442 . . . 57.7(3) ? C441 C442' C444 . . . 68.1(3) ? C441 C442' H444c . . . 103.6(4) ? C441 C442' H442'a . . . 109.5(3) ? C441 C442' H442'b . . . 109.1(4) ? C441 C442' H442'c . . . 108.9(4) ? C442 C442' C444 . . . 121.2(5) ? C442 C442' H444c . . . 160.3(4) ? C442 C442' H442'a . . . 89.7(4) ? C442 C442' H442'b . . . 162.9(4) ? C442 C442' H442'c . . . 66.3(4) ? C444 C442' H444c . . . 46.2(3) ? C444 C442' H442'a . . . 88.3(4) ? C444 C442' H442'b . . . 53.8(4) ? C444 C442' H442'c . . . 160.6(5) ? H444c C442' H442'a . . . 103.6(4) ? H444c C442' H442'b . . . 7.55(5) ? H444c C442' H442'c . . . 120.5(4) ? H442'a C442' H442'b . . . 105.9(5) ? H442'a C442' H442'c . . . 110.2(5) ? H442'b C442' H442'c . . . 113.2(4) ? C441 C443' C442 . . . 61.8(5) ? C441 C443' C443 . . . 53.2(3) ? C441 C443' H442a . . . 79.6(3) ? C441 C443' H442c . . . 99.5(3) ? C441 C443' H443'a . . . 108.8(4) ? C441 C443' H443'b . . . 107.0(3) ? C441 C443' H443'c . . . 110.6(4) ? C442 C443' C443 . . . 112.2(7) ? C442 C443' H442a . . . 35.8(3) ? C442 C443' H442c . . . 45.3(5) ? C442 C443' H443'a . . . 94.8(4) ? C442 C443' H443'b . . . 53.7(5) ? C442 C443' H443'c . . . 156.7(5) ? C443 C443' H442a . . . 110.9(4) ? C443 C443' H442c . . . 152.2(4) ? C443 C443' H443'a . . . 89.1(4) ? C443 C443' H443'b . . . 158.5(4) ? C443 C443' H443'c . . . 71.3(4) ? H442a C443' H442c . . . 62.1(2) ? H442a C443' H443'a . . . 59.1(2) ? H442a C443' H443'b . . . 68.2(2) ? H442a C443' H443'c . . . 166.7(4) ? H442c C443' H443'a . . . 106.7(4) ? H442c C443' H443'b . . . 8.51(3) ? H442c C443' H443'c . . . 122.2(5) ? H443'a C443' H443'b . . . 107.1(4) ? H443'a C443' H443'c . . . 108.4(4) ? H443'b C443' H443'c . . . 114.8(5) ? C441 C444' C443 . . . 66.1(4) ? C441 C444' C444 . . . 57.6(3) ? C441 C444' H443c . . . 106.0(4) ? C441 C444' H444'a . . . 110.0(4) ? C441 C444' H444'b . . . 104.1(4) ? C441 C444' H444'c . . . 108.9(3) ? C443 C444' C444 . . . 117.2(6) ? C443 C444' H443c . . . 54.1(4) ? C443 C444' H444'a . . . 85.0(4) ? C443 C444' H444'b . . . 54.3(4) ? C443 C444' H444'c . . . 165.4(5) ? C444 C444' H443c . . . 161.8(4) ? C444 C444' H444'a . . . 89.7(3) ? C444 C444' H444'b . . . 159.3(4) ? C444 C444' H444'c . . . 66.2(4) ? H443c C444' H444'a . . . 104.4(4) ? H443c C444' H444'b . . . 2.81(2) ? H443c C444' H444'c . . . 117.9(4) ? H444'a C444' H444'b . . . 107.1(4) ? H444'a C444' H444'c . . . 109.4(5) ? H444'b C444' H444'c . . . 117.1(4) ? C44 C45 C46 . . . 122.73(18) ? C44 C45 H45 . . . 119.1(11) ? C46 C45 H45 . . . 118.1(11) ? C41 C46 C45 . . . 120.58(18) ? C41 C46 S4 . . . 120.47(12) ? C45 C46 S4 . . . 118.64(15) ? C32 S4 C46 . . . 105.93(8) ? N10 C101 H101a . . . 110.4(12) ? N10 C101 H101b . . . 108.9(15) ? N10 C101 H101c . . . 108.4(15) ? H101a C101 H101b . . . 108(2) ? H101a C101 H101c . . . 107(3) ? H101b C101 H101c . . . 114(2) ? N10 C102 H102a . . . 106.7(17) ? N10 C102 H102b . . . 110(2) ? N10 C102 H102c . . . 106.6(18) ? H102a C102 H102b . . . 115(3) ? H102a C102 H102c . . . 109(3) ? H102b C102 H102c . . . 110(3) ? C101 N10 C102 . . . 118.1(2) ? C101 N10 C10 . . . 121.28(17) ? C102 N10 C10 . . . 120.5(2) ? N10 C10 O10 . . . 125.8(2) ? N10 C10 H10 . . . 112.1(13) ? O10 C10 H10 . . . 122.1(12) ? C011 N C021 . . . 112.12(18) ? C011 N C031 . . . 112.43(16) ? C011 N H . . . 108.5(17) ? C021 N C031 . . . 109.1(2) ? C021 N H . . . 108.6(14) ? C031 N H . . . 105.9(15) ? N C011 C012 . . . 113.16(17) ? N C011 H011a . . . 103.9(14) ? N C011 H011b . . . 109.3(18) ? C012 C011 H011a . . . 113.6(13) ? C012 C011 H011b . . . 110.9(17) ? H011a C011 H011b . . . 105.5(16) ? C011 C012 H012a . . . 108.9(13) ? C011 C012 H012b . . . 110(2) ? C011 C012 H012c . . . 109.3(15) ? H012a C012 H012b . . . 111(3) ? H012a C012 H012c . . . 106(2) ? H012b C012 H012c . . . 111(2) ? N C021 C022 . . . 113.0(3) ? N C021 H021a . . . 104.8(14) ? N C021 H021b . . . 104.7(12) ? C022 C021 H021a . . . 113.8(15) ? C022 C021 H021b . . . 113.9(12) ? H021a C021 H021b . . . 106(2) ? C021 C022 H022a . . . 109(2) ? C021 C022 H022b . . . 109.8(17) ? C021 C022 H022c . . . 112.7(17) ? H022a C022 H022b . . . 106(2) ? H022a C022 H022c . . . 103(3) ? H022b C022 H022c . . . 115(3) ? N C031 C032 . . . 113.9(2) ? N C031 H031a . . . 105.2(12) ? N C031 H031b . . . 105.9(14) ? C032 C031 H031a . . . 110.4(12) ? C032 C031 H031b . . . 111.4(12) ? H031a C031 H031b . . . 110(2) ? C031 C032 H032a . . . 108.5(17) ? C031 C032 H032b . . . 112.2(13) ? C031 C032 H032c . . . 112.4(11) ? H032a C032 H032b . . . 105(2) ? H032a C032 H032c . . . 109.2(18) ? H032b C032 H032c . . . 108.9(19) ? C142 H142b C142' . . . 72.0(4) ? C142 H142b H142'c . . . 131.5(3) ? C142' H142b H142'c . . . 59.7(3) ? C142 H142c H143'b . . . 114.8(4) ? C143 H143a C143' . . . 53.5(6) ? C143 H143a H143'a . . . 115.5(5) ? C143' H143a H143'a . . . 62.3(3) ? C143 H143b C143' . . . 55.5(5) ? C143 H143b H143'c . . . 24.6(4) ? C143' H143b H143'c . . . 79.0(3) ? C144 H144b C144' . . . 77.7(5) ? C144 H144b H144c . . . 56.0(4) ? C144 H144b H144'c . . . 137.8(4) ? C144' H144b H144c . . . 132.3(3) ? C144' H144b H144'c . . . 69.5(3) ? H144c H144b H144'c . . . 139.876(3) ? C144 H144c C142' . . . 72.1(4) ? C144 H144c H144b . . . 48.1(4) ? C144 H144c H142'b . . . 127.3(3) ? C142' H144c H144b . . . 119.2(3) ? C142' H144c H142'b . . . 57.0(2) ? H144b H144c H142'b . . . 158.357(4) ? C144 H142'b C142' . . . 63.5(4) ? C144 H142'b H144c . . . 26.78(16) ? C142' H142'b H144c . . . 88.9(3) ? C142 H142'c C142' . . . 71.3(3) ? C142 H142'c H142b . . . 32.6(2) ? C142' H142'c H142b . . . 103.8(3) ? C143' H143'a H143a . . . 72.4(4) ? C142 H143'b C143' . . . 76.6(4) ? C142 H143'b H142c . . . 31.2(2) ? C143' H143'b H142c . . . 106.9(3) ? C143 H143'c C143' . . . 56.7(5) ? C143 H143'c H143b . . . 153.5(5) ? C143' H143'c H143b . . . 98.0(3) ? C144 H144'c C144' . . . 63.2(4) ? C144 H144'c H144b . . . 22.56(19) ? C144' H144'c H144b . . . 79.6(4) ? O21 H21 O31 . . . 173(4) ? O31 H41 O41 . . . 167(3) ? C442 H442a C443' . . . 57.3(6) ? C442 H442c C443' . . . 69.2(5) ? C442 H442c H443'b . . . 129.7(4) ? C443' H442c H443'b . . . 60.8(3) ? C443 H443c C444' . . . 61.9(5) ? C443 H443c H444'b . . . 112.3(4) ? C444' H443c H444'b . . . 137.2(2) ? C444 H444c C442' . . . 70.3(5) ? C444 H444c H442'b . . . 123.1(5) ? C442' H444c H442'b . . . 52.9(2) ? C444 H442'b C442' . . . 70.8(5) ? C444 H442'b H444c . . . 48.8(4) ? C442' H442'b H444c . . . 119.6(2) ? C442 H442'c C442' . . . 74.8(4) ? C442 H443'b C443' . . . 68.5(5) ? C442 H443'b H442c . . . 42.5(4) ? C443' H443'b H442c . . . 110.7(3) ? C443 H444'a C444' . . . 48.9(4) ? C443 H444'b C444' . . . 58.7(5) ? C443 H444'b H443c . . . 63.4(4) ? C444' H444'b H443c . . . 40.02(19) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O11 C12 2.405(2) . . ? O11 C16 2.391(2) . . ? O11 S1 3.0264(15) . . ? O11 O21 2.889(2) . . ? O11 S2 2.9962(15) . . ? O11 O41 2.955(2) . . ? O11 H342a 2.65(3) . '1 545' ? O11 H031a 2.544(18) . . ? O11 H032c 2.66(2) . . ? C11 C13 2.419(3) . . ? C11 C14 2.833(2) . . ? C11 C15 2.410(3) . . ? C11 S1 2.7826(18) . . ? C11 S2 2.7521(18) . . ? C11 H11 1.79(3) . . ? C12 C14 2.434(2) . . ? C12 C15 2.761(2) . . ? C12 C16 2.412(2) . . ? C12 C26 2.737(2) . . ? C12 H11 2.40(3) . . ? C12 H13 1.99(2) . . ? C13 C141 2.559(3) . . ? C13 C144 2.894(4) . . ? C13 C144' 2.996(5) . . ? C13 C15 2.377(3) . . ? C13 C16 2.775(3) . . ? C13 S2 2.7706(19) . . ? C13 H144'c 2.6849(15) . . ? C14 C142 2.514(6) . . ? C14 C143 2.507(5) . . ? C14 C144 2.527(4) . . ? C14 C142' 2.501(7) . . ? C14 C143' 2.520(6) . . ? C14 C144' 2.510(5) . . ? C14 C16 2.444(2) . . ? C14 H13 2.06(2) . . ? C14 H15 2.072(19) . . ? C141 C15 2.555(3) . . ? C141 H142a 2.039(3) . . ? C141 H142b 2.130(3) . . ? C141 H142c 2.089(2) . . ? C141 H143a 1.973(2) . . ? C141 H143b 2.187(2) . . ? C141 H143c 1.990(2) . . ? C141 H144a 1.947(2) . . ? C141 H144b 2.017(2) . . ? C141 H144c 2.068(2) . . ? C141 H142'a 2.176(3) . . ? C141 H142'b 2.283(2) . . ? C141 H142'c 2.244(3) . . ? C141 H143'a 2.182(2) . . ? C141 H143'b 2.217(2) . . ? C141 H143'c 2.141(2) . . ? C141 H144'a 2.3053(18) . . ? C141 H144'b 2.377(3) . . ? C141 H144'c 2.259(2) . . ? C142 C143 2.452(9) . . ? C142 C144 2.458(6) . . ? C142 H142c 2.520(5) . 2 ? C142 H143a 2.637(5) . . ? C142 H144a 2.621(4) . . ? C142 H142'a 1.860(4) . . ? C142 H142'b 2.634(4) . . ? C142 H143'a 2.189(5) . . ? C143 C144 2.446(7) . . ? C143 C142' 2.861(9) . . ? C143 H142a 2.619(7) . . ? C143 H144a 2.603(6) . . ? C143 H143'a 1.501(6) . . ? C143 H143'b 2.321(6) . . ? C143 H144'a 2.198(5) . . ? C143 H144'b 1.801(6) . . ? C144 C143' 2.675(7) . . ? C144 H13 2.58(2) . . ? C144 H142a 2.642(5) . . ? C144 H143a 2.576(4) . . ? C144 H143c 2.680(5) . . ? C144 H142'a 1.728(6) . . ? C144 H142'c 2.696(5) . . ? C144 H144'a 1.613(5) . . ? C144 H144'b 2.595(6) . . ? C142' C143' 2.528(10) . . ? C142' C144' 2.529(10) . . ? C142' H142a 1.717(5) . . ? C142' H142c 2.199(5) . . ? C142' H144a 1.678(5) . . ? C142' H144b 2.085(7) . . ? C142' H144'c 2.615(7) . . ? C143' C144' 2.535(9) . . ? C143' C15 2.857(6) . . ? C143' H142a 1.796(9) . . ? C143' H142b 2.464(8) . . ? C143' H142c 1.722(7) . . ? C143' H143c 1.839(8) . . ? C143' H15 2.496(18) . . ? C144' H143a 2.032(6) . . ? C144' H143b 2.641(6) . . ? C144' H143c 1.669(7) . . ? C144' H144a 1.650(8) . . ? C144' H144c 2.030(7) . . ? C144' H143'a 2.693(7) . . ? C144' H143'c 2.574(6) . . ? C144' H443a 2.693(6) . '2 565' ? C15 S1 2.744(2) . . ? C16 C42 2.748(3) . . ? C16 H15 2.019(19) . . ? S1 O41 3.0066(15) . . ? S1 C41 2.770(2) . . ? S1 C43 2.7480(18) . . ? S1 H15 2.782(18) . . ? O21 C22 2.4078(18) . . ? O21 C26 2.387(2) . . ? O21 S2 3.0045(17) . . ? O21 O31 2.625(2) . . ? O21 S3 3.0552(16) . . ? O21 H11 2.22(4) . . ? C21 C23 2.429(2) . . ? C21 C24 2.843(2) . . ? C21 C25 2.420(3) . . ? C21 S2 2.770(2) . . ? C21 S3 2.775(2) . . ? C21 H21 2.24(4) . . ? C22 C24 2.442(2) . . ? C22 C25 2.765(3) . . ? C22 C26 2.402(3) . . ? C22 C36 2.810(3) . . ? C22 H23 2.008(14) . . ? C23 C241 2.579(2) . . ? C23 C244 2.885(2) . . ? C23 C25 2.376(3) . . ? C23 C26 2.766(3) . . ? C23 S3 2.7467(19) . . ? C23 H10 2.68(2) . . ? C24 C242 2.524(3) . . ? C24 C243 2.495(2) . . ? C24 C244 2.532(3) . . ? C24 C26 2.438(2) . . ? C24 H23 2.05(2) . . ? C24 H25 2.07(2) . . ? C241 C25 2.539(2) . . ? C241 H242a 2.07(3) . . ? C241 H242b 2.07(2) . . ? C241 H242c 2.18(3) . . ? C241 H243a 2.11(2) . . ? C241 H243b 2.18(2) . . ? C241 H243c 2.11(2) . . ? C241 H244a 2.05(2) . . ? C241 H244b 2.09(3) . . ? C241 H244c 2.06(3) . . ? C241 H25 2.678(18) . . ? C242 C243 2.488(3) . . ? C242 C244 2.495(4) . . ? C242 C25 2.985(3) . . ? C242 H243a 2.67(2) . . ? C242 H244a 2.62(3) . . ? C242 H25 2.687(17) . . ? C243 C244 2.486(4) . . ? C243 H244a 2.67(2) . . ? C243 H244b 2.66(3) . . ? C244 H23 2.551(16) . . ? C244 H242a 2.65(3) . . ? C25 S2 2.7448(17) . . ? C26 H25 2.08(2) . . ? S2 H11 2.50(3) . . ? S2 H13 2.80(2) . . ? O31 C32 2.405(2) . . ? O31 C36 2.3936(18) . . ? O31 S3 3.0408(12) . . ? O31 O41 2.5132(17) . . ? O31 S4 3.0820(13) . . ? C31 C33 2.443(2) . . ? C31 C34 2.877(2) . . ? C31 C35 2.451(2) . . ? C31 S3 2.7807(15) . . ? C31 S4 2.7889(16) . . ? C31 H21 2.32(4) . . ? C31 H41 2.29(3) . . ? C32 C34 2.451(2) . . ? C32 C35 2.767(2) . . ? C32 C36 2.401(2) . . ? C32 C46 2.847(2) . . ? C32 H33 2.066(19) . . ? C33 C341 2.544(2) . . ? C33 C35 2.368(2) . . ? C33 C36 2.759(2) . . ? C33 S4 2.7231(15) . . ? C34 C342 2.487(3) . . ? C34 C343 2.536(2) . . ? C34 C344 2.522(2) . . ? C34 C36 2.444(2) . . ? C34 H33 2.079(18) . . ? C34 H342b 2.70(3) . . ? C34 H342c 2.69(3) . . ? C34 H35 2.058(18) . . ? C341 C35 2.577(2) . . ? C341 H33 2.696(17) . . ? C341 H342a 2.08(3) . . ? C341 H342b 2.15(3) . . ? C341 H342c 2.05(3) . . ? C341 H343a 2.07(2) . . ? C341 H343b 2.09(2) . . ? C341 H343c 2.11(2) . . ? C341 H344a 2.109(18) . . ? C341 H344b 2.12(2) . . ? C341 H344c 2.13(2) . . ? C342 C343 2.511(4) . . ? C342 C344 2.495(4) . . ? C342 H343a 2.67(2) . . ? C342 H343b 2.67(2) . . ? C343 C344 2.473(3) . . ? C343 C35 2.885(3) . . ? C343 H342a 2.68(3) . . ? C343 H342c 2.61(2) . . ? C343 H344a 2.66(2) . . ? C343 H344b 2.69(2) . . ? C343 H35 2.541(18) . . ? C344 H343a 2.61(2) . . ? C35 S3 2.7331(17) . . ? C36 H35 2.017(17) . . ? S3 H21 2.72(4) . . ? S3 H23 2.774(15) . . ? S3 H35 2.758(17) . . ? O41 C42 2.390(2) . . ? O41 C46 2.410(2) . . ? O41 S4 3.0586(15) . . ? O41 N 2.8410(16) . . ? O41 H 1.961(17) . . ? C41 C43 2.437(2) . . ? C41 C44 2.861(2) . . ? C41 C45 2.432(2) . . ? C41 S4 2.775(2) . . ? C41 H41 2.12(3) . . ? C42 C44 2.443(2) . . ? C42 C45 2.760(3) . . ? C42 C46 2.404(3) . . ? C42 H43 2.045(18) . . ? C43 C441 2.560(2) . . ? C43 C444 2.879(4) . . ? C43 C45 2.369(3) . . ? C43 C46 2.766(3) . . ? C44 C442 2.461(8) . . ? C44 C443 2.476(5) . . ? C44 C444 2.573(5) . . ? C44 C442' 2.511(4) . . ? C44 C443' 2.586(5) . . ? C44 C444' 2.474(4) . . ? C44 C46 2.442(2) . . ? C44 H43 2.07(2) . . ? C44 H442b 2.6771(17) . . ? C44 H443b 2.6427(15) . . ? C44 H443c 2.6875(14) . . ? C44 H442'c 2.6856(16) . . ? C44 H444'b 2.6624(14) . . ? C44 H444'c 2.6919(18) . . ? C44 H45 2.01(2) . . ? C441 C45 2.558(3) . . ? C441 H442a 1.974(2) . . ? C441 H442b 1.924(2) . . ? C441 H442c 2.158(2) . . ? C441 H443a 1.9963(16) . . ? C441 H443b 1.9544(18) . . ? C441 H443c 2.1202(17) . . ? C441 H444a 2.120(2) . . ? C441 H444b 2.038(2) . . ? C441 H444c 2.122(2) . . ? C441 H442'a 2.0911(18) . . ? C441 H442'b 2.125(2) . . ? C441 H442'c 2.0843(17) . . ? C441 H443'a 2.146(2) . . ? C441 H443'b 2.210(2) . . ? C441 H443'c 2.174(2) . . ? C441 H444'a 2.1222(17) . . ? C441 H444'b 2.1413(17) . . ? C441 H444'c 2.090(2) . . ? C441 H45 2.70(2) . . ? C442 C443 2.459(10) . . ? C442 C444 2.445(13) . . ? C442 C444' 2.843(9) . . ? C442 H443a 2.627(7) . . ? C442 H444a 2.630(10) . . ? C442 H444c 2.699(12) . . ? C442 H442'a 1.866(9) . . ? C442 H442'b 2.613(12) . . ? C442 H443'a 1.684(8) . . ? C442 H443'c 2.240(9) . . ? C443 C444 2.403(8) . . ? C443 C442' 2.779(7) . . ? C443 H144'b 2.676(5) . '2 565' ? C443 H442a 2.625(7) . . ? C443 H444a 2.660(6) . . ? C443 H444b 2.657(7) . . ? C443 H443'a 1.961(8) . . ? C443 H443'c 1.675(9) . . ? C443 H444'c 2.102(8) . . ? C444 C443' 2.898(9) . . ? C444 H43 2.483(16) . . ? C444 H442a 2.569(8) . . ? C444 H442b 2.625(8) . . ? C444 H443a 2.627(5) . . ? C444 H442'a 1.575(7) . . ? C444 H442'c 2.218(7) . . ? C444 H444'a 1.988(5) . . ? C444 H444'c 1.589(6) . . ? C442' C443' 2.491(8) . . ? C442' C444' 2.517(6) . . ? C442' H442a 1.769(6) . . ? C442' H442b 1.516(6) . . ? C442' H442c 2.511(6) . . ? C442' H444a 1.536(5) . . ? C442' H444b 1.958(6) . . ? C442' H443'a 2.683(5) . . ? C442' H443'b 2.653(6) . . ? C443' C444' 2.509(8) . . ? C443' C45 2.887(4) . . ? C443' H442b 1.903(4) . . ? C443' H443a 1.826(5) . . ? C443' H443b 1.694(5) . . ? C443' H443c 2.646(6) . . ? C443' H442'a 2.638(5) . . ? C443' H444'a 2.672(6) . . ? C443' H444'b 2.659(6) . . ? C443' H45 2.485(17) . . ? C444' H443a 1.515(6) . . ? C444' H443b 1.802(6) . . ? C444' H444a 2.071(5) . . ? C444' H444b 1.701(5) . . ? C444' H444c 2.593(5) . . ? C444' H442'b 2.695(4) . . ? C444' H443'a 2.697(6) . . ? C45 S4 2.736(2) . . ? C46 H41 2.65(3) . . ? C46 H45 1.999(17) . . ? S4 H33 2.784(17) . . ? S4 H41 2.67(3) . . ? S4 H45 2.784(16) . . ? C101 C102 2.485(4) . . ? C101 C10 2.430(3) . . ? C101 H10 2.50(2) . . ? C101 H102a 2.65(3) . . ? C101 H102c 2.65(3) . . ? C102 C10 2.412(4) . . ? C102 O10 2.795(4) . . ? C102 H101b 2.69(2) . . ? N10 O10 2.277(2) . . ? N10 H10 1.98(2) . . ? N10 H101a 1.97(3) . . ? N10 H101b 2.01(2) . . ? N10 H101c 1.96(3) . . ? N10 H102a 1.95(3) . . ? N10 H102b 2.05(4) . . ? N10 H102c 1.96(3) . . ? C10 H101c 2.46(2) . . ? C10 H102b 2.48(4) . . ? O10 H344b 2.61(3) . . ? O10 H10 1.98(2) . . ? O10 H102b 2.37(4) . . ? O10 H021a 2.60(2) . '1 465' ? N C012 2.514(4) . . ? N C022 2.512(4) . . ? N C032 2.521(3) . . ? N H011a 2.02(2) . . ? N H011b 2.06(3) . . ? N H021a 2.05(2) . . ? N H021b 2.04(3) . . ? N H031a 1.98(2) . . ? N H031b 2.02(2) . . ? C011 C021 2.516(4) . . ? C011 C031 2.515(4) . . ? C011 C032 2.985(4) . . ? C011 H 1.99(2) . . ? C011 H012a 2.01(3) . . ? C011 H012b 1.99(3) . . ? C011 H012c 2.05(2) . . ? C011 H021a 2.65(3) . . ? C012 H 2.45(3) . . ? C012 H011a 2.11(2) . . ? C012 H011b 2.05(2) . . ? C021 C031 2.456(3) . . ? C021 H 1.98(2) . . ? C021 H011b 2.46(3) . . ? C021 H022a 2.01(3) . . ? C021 H022b 2.05(2) . . ? C021 H022c 2.10(4) . . ? C021 H031a 2.57(2) . . ? C021 H031b 2.58(2) . . ? C022 H 2.62(2) . . ? C022 H021a 2.15(2) . . ? C022 H021b 2.15(3) . . ? C031 H 1.94(2) . . ? C031 H011a 2.40(2) . . ? C031 H021a 2.66(2) . . ? C031 H021b 2.47(2) . . ? C031 H032a 2.02(3) . . ? C031 H032b 2.06(2) . . ? C031 H032c 2.11(2) . . ? C032 H 2.67(2) . . ? C032 H011a 2.67(2) . . ? C032 H031a 2.05(2) . . ? C032 H031b 2.08(2) . . ? H13 H144b 2.395(18) . . ? H13 H144c 2.39(2) . . ? H13 H142'b 2.39(2) . . ? H13 H144'c 2.193(17) . . ? H142a H142b 1.30916(12) . . ? H142a H142c 1.19198(18) . . ? H142a H142'a 1.5961(2) . . ? H142a H142'c 1.57843(15) . . ? H142a H143'a 1.8822(3) . . ? H142a H143'b 1.5757(3) . . ? H142b H142c 1.14494(11) . . ? H142b H142c 2.25144(18) . 2 ? H142b H142'a 2.0488(2) . . ? H142b H143'b 1.95865(18) . . ? H142b H143'b 2.1999(2) . 2 ? H142c H142c 1.9216(2) . 2 ? H142c H142'c 1.57410(15) . . ? H142c H143'b 2.2998(3) . 2 ? H143a H143b 1.3452(2) . . ? H143a H143c 1.22033(11) . . ? H143a H143'c 1.3018(2) . . ? H143a H144'a 1.9292(2) . . ? H143a H144'b 2.1541(2) . . ? H143b H143c 1.19044(10) . . ? H143b H143'a 1.8760(3) . . ? H143b H143'b 2.2684(3) . . ? H143b H144'b 2.28279(19) . . ? H143b H102b 2.36(3) . '2 565' ? H143c H143'a 2.15043(17) . . ? H143c H143'c 1.12663(9) . . ? H143c H144'a 2.1937(4) . . ? H143c H144'b 1.13502(10) . . ? H144a H144b 1.21607(13) . . ? H144a H144c 1.24941(11) . . ? H144a H142'a 1.39763(16) . . ? H144a H142'b 1.8529(2) . . ? H144a H144'a 1.26237(18) . . ? H144a H144'c 1.81173(17) . . ? H144b H142'a 2.3773(2) . . ? H144b H142'b 1.7414(3) . . ? H144b H144'a 1.66392(15) . . ? H144c H142'a 1.8327(2) . . ? H144c H144'a 2.2810(3) . . ? H144c H144'c 1.52647(18) . . ? H142'a H142'b 1.8419(2) . . ? H142'a H142'c 1.9580(2) . . ? H142'b H142'c 2.18700(18) . . ? H142'b H144'c 2.2307(3) . . ? H142'b H022c 2.40(3) . '1 455' ? H142'c H143'b 2.3792(2) . . ? H142'c H143'b 2.3641(2) . 2 ? H143'a H143'b 2.0709(2) . . ? H143'a H143'c 1.8584(2) . . ? H143'a H144'a 2.3827(2) . . ? H143'b H143'c 2.2857(3) . . ? H143'b H15 2.36(2) . . ? H143'c H144'b 2.22080(18) . . ? H143'c H102b 2.38(3) . '2 565' ? H144'a H144'b 2.1222(3) . . ? H144'a H144'c 1.9058(2) . . ? H144'a H443b 2.2255(3) . '2 565' ? H144'a H443'c 2.1316(3) . '2 565' ? H144'b H144'c 2.1868(2) . . ? H144'b H443a 2.3251(3) . '2 565' ? H21 H41 2.08(5) . . ? H23 H244b 2.21(2) . . ? H242a H242b 1.52(3) . . ? H242a H242c 1.59(3) . . ? H242b H242c 1.54(4) . . ? H242c H25 2.15(3) . . ? H243a H243b 1.62(3) . . ? H243a H243c 1.58(4) . . ? H243b H243c 1.55(4) . . ? H244a H244b 1.61(4) . . ? H244a H244c 1.52(3) . . ? H244b H244c 1.57(3) . . ? H33 H344c 2.26(2) . . ? H342a H342b 1.66(3) . . ? H342a H342c 1.51(3) . . ? H342b H342c 1.75(3) . . ? H342c H343b 2.38(3) . . ? H343a H343b 1.60(3) . . ? H343a H343c 1.73(4) . . ? H343b H343c 1.65(4) . . ? H343b H35 2.30(3) . . ? H343c H35 2.34(2) . . ? H344a H344b 1.63(4) . . ? H344a H344c 1.61(3) . . ? H344b H344c 1.62(3) . . ? H43 H444b 2.239(15) . . ? H43 H444c 2.218(16) . . ? H43 H442'b 2.257(17) . . ? H442a H442b 1.17389(10) . . ? H442a H442c 1.41956(14) . . ? H442a H442'a 1.53923(15) . . ? H442a H442'c 1.8642(3) . . ? H442a H443'a 1.30599(15) . . ? H442a H443'b 1.50518(14) . . ? H442b H442c 1.23453(16) . . ? H442b H442'a 1.89164(19) . . ? H442b H442'c 1.02180(14) . . ? H442b H443'a 2.2687(3) . . ? H442b H443'b 1.41971(18) . . ? H442c H442'c 2.2297(3) . . ? H442c H443'a 1.80482(17) . . ? H442c H443'c 1.9749(2) . . ? H443a H443b 1.27779(15) . . ? H443a H443c 1.58711(14) . . ? H443a H443'a 1.6055(3) . . ? H443a H443'c 1.9140(2) . . ? H443a H444'a 1.17672(11) . . ? H443a H444'b 1.64519(14) . . ? H443b H443c 1.23179(16) . . ? H443b H443'a 2.1074(2) . . ? H443b H443'c 1.2083(2) . . ? H443b H444'a 2.14617(18) . . ? H443b H444'b 1.21990(16) . . ? H443c H444'a 1.71155(19) . . ? H443c H444'c 1.8347(2) . . ? H444a H444b 1.44495(12) . . ? H444a H444c 1.49431(15) . . ? H444a H442'a 1.1759(2) . . ? H444a H442'b 1.56808(15) . . ? H444a H444'a 1.8398(2) . . ? H444a H444'c 2.1295(2) . . ? H444b H444c 1.26675(19) . . ? H444b H442'a 2.3130(3) . . ? H444b H442'b 1.4312(2) . . ? H444b H444'a 2.1166(3) . . ? H444b H444'c 1.12477(10) . . ? H444c H442'a 1.72252(17) . . ? H444c H442'c 1.9017(3) . . ? H444c H444'c 2.3198(3) . . ? H442'a H442'b 1.66913(17) . . ? H442'a H442'c 1.67161(15) . . ? H442'b H442'c 1.7461(3) . . ? H443'a H443'b 1.74156(17) . . ? H443'a H443'c 1.66198(18) . . ? H443'b H443'c 1.8302(2) . . ? H443'c H45 2.143(15) . . ? H444'a H444'b 1.7952(2) . . ? H444'a H444'c 1.69083(18) . . ? H444'b H444'c 1.8818(2) . . ? H10 H101c 2.12(3) . . ? H101a H101b 1.55(4) . . ? H101a H101c 1.49(4) . . ? H101b H101c 1.62(4) . . ? H102a H102b 1.68(4) . . ? H102a H102c 1.58(5) . . ? H102b H102c 1.65(6) . . ? H H021b 2.33(3) . . ? H H031a 2.17(3) . . ? H011a H011b 1.58(3) . . ? H011a H012a 2.36(4) . . ? H011a H031b 2.35(4) . . ? H011a H032b 2.24(3) . . ? H011b H012a 2.34(4) . . ? H011b H012b 2.32(3) . . ? H011b H022c 2.24(4) . . ? H012a H012b 1.52(4) . . ? H012a H012c 1.56(4) . . ? H012b H012c 1.57(4) . . ? H021a H021b 1.67(3) . . ? H021a H031b 2.38(3) . . ? H021b H031a 2.19(3) . . ? H022a H022b 1.52(4) . . ? H022a H022c 1.51(5) . . ? H022b H022c 1.66(4) . . ? H031a H031b 1.60(3) . . ? H031a H032a 2.30(3) . . ? H031b H032a 2.40(3) . . ? H031b H032b 2.35(3) . . ? H032a H032b 1.52(4) . . ? H032a H032c 1.61(3) . . ? H032b H032c 1.60(3) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 964 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 15 _reflns_limit_k_min -16 _reflns_limit_k_max 18 _reflns_limit_l_min -23 _reflns_limit_l_max 23 _reflns_number_observed ? _reflns_d_resolution_high .732 _reflns_d_resolution_low 12.179 _diffrn_reflns_av_sigmaI/netI .05 _diffrn_reflns_theta_min 1.67 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 153 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .055 _refine_ls_wR_factor_all .053 _refine_ls_goodness_of_fit_all 1.537 _refine_ls_shift/su_mean .002 #===END data_global _audit_creation_method Xtal3.6 _audit_creation_date 00-06-09 _audit_update_record ? #============================================================================== # (Publishing Staff Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 1. SUBMISSION DETAILS #---------------------- _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Department of Chemistry University of Western Australia Nedlands Western Australia 6907 Australia ; _publ_contact_author_email bws@crystal.uwa.edu.au _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 _publ_contact_letter ; ? #<< contact letter ; _publ_requested_journal 'Inorg.Chem.' _publ_requested_category ? _publ_section_title ; ? #<< paper title text ; _publ_section_title_footnote ; ? #<< paper footnote text ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Skelton, Brian W.' . ; Department of Chemistry, University of Western Australia, Nedlands, WA 6907 Australia. ; _publ_section_synopsis ; ? #<< synopsis if FI,CI,CM,CO papers ; _publ_section_abstract ; ? #<< abstract text ; _publ_section_comment ; ? #<< scientific commentary text ; _publ_section_exptl_prep ; ? #<< material & crystal preparation text ; _publ_section_exptl_refinement ; ? #<< crystallographic methods used ; _publ_section_acknowledgements ; ? #<< acknowledgements text ; _publ_section_references ; Sheldrick, G M. (1996). SADABS. Pogram for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_mgs4 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C48 H69 N1 O5 S5' _chemical_formula_moiety ? _chemical_formula_weight 900.41 _chemical_melting_point ? _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P_1_21/n_1 _symmetry_space_group_name_Hall -p_2yn loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 14.4600(10) _cell_length_b 16.153(2) _cell_length_c 21.147(2) _cell_angle_alpha 90.00000 _cell_angle_beta 96.025(2) _cell_angle_gamma 90.00000 _cell_volume 4912.1(8) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.218 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 7524 _cell_measurement_theta_min 2.4 _cell_measurement_theta_max 26.8 _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu .28 _exptl_crystal_description plate _exptl_crystal_size_max .5 _exptl_crystal_size_mid .4 _exptl_crystal_size_min .12 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .80 _exptl_absorpt_correction_T_max .94 _diffrn_reflns_number 72516 _reflns_number_total 18664 _reflns_Friedel_coverage 0 _reflns_number_gt 13681 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 34.01 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .031 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 33 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .04 _refine_ls_wR_factor_ref .047 _refine_ls_goodness_of_fit_ref 1.306 _refine_ls_number_reflns 13681 _refine_ls_number_parameters 846 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment mixed _refine_ls_shift/su_max .091 _refine_diff_density_min -.394 _refine_diff_density_max .73 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 192 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 276 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 4 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 20 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 20 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O11 .92858(6) .89898(6) .88048(4) .0209(4) Uani ? ? 1.00000 ? ? C11 .84365(8) .86752(7) .87228(6) .0179(5) Uani ? ? 1.00000 ? ? C12 .77240(9) .90618(8) .83128(6) .0186(5) Uani ? ? 1.00000 ? ? C13 .68184(9) .87590(8) .82455(6) .0217(5) Uani ? ? 1.00000 ? ? C14 .65546(9) .80576(8) .85727(6) .0225(6) Uani ? ? 1.00000 ? ? C141 .55410(10) .77624(10) .84973(8) .0306(7) Uani ? ? 1.00000 ? ? C142 .49095(13) .84795(14) .86592(15) .0582(13) Uani ? ? 1.00000 ? ? C143 .53817(13) .70314(14) .89295(11) .0474(10) Uani ? ? 1.00000 ? ? C144 .52680(16) .74813(17) .78104(10) .0546(12) Uani ? ? 1.00000 ? ? C15 .72566(9) .76603(8) .89595(6) .0220(5) Uani ? ? 1.00000 ? ? C16 .81719(9) .79505(8) .90362(6) .0197(5) Uani ? ? 1.00000 ? ? S1 .89470(2) .74341(2) .961888(15) .02314(14) Uani ? ? 1.00000 ? ? O21 1.00577(7) 1.00219(6) .80844(4) .0238(4) Uani ? ? 1.00000 ? ? C21 .96416(9) .99300(7) .74863(6) .0187(5) Uani ? ? 1.00000 ? ? C22 1.01849(8) .99113(7) .69727(6) .0191(5) Uani ? ? 1.00000 ? ? C23 .97759(9) .97680(8) .63594(6) .0213(5) Uani ? ? 1.00000 ? ? C24 .88212(9) .96269(8) .62232(6) .0221(6) Uani ? ? 1.00000 ? ? C241 .84207(10) .94190(10) .55402(6) .0289(7) Uani ? ? 1.00000 ? ? C242 .85741(14) 1.01484(13) .51012(8) .0404(9) Uani ? ? 1.00000 ? ? C243 .73786(11) .92368(14) .54972(8) .0389(9) Uani ? ? 1.00000 ? ? C244 .89191(13) .86475(13) .53185(9) .0427(9) Uani ? ? 1.00000 ? ? C25 .82825(9) .96834(8) .67297(6) .0208(5) Uani ? ? 1.00000 ? ? C26 .86736(9) .98389(7) .73526(6) .0187(5) Uani ? ? 1.00000 ? ? S2 .79205(2) 1.00318(2) .795067(15) .02000(13) Uani ? ? 1.00000 ? ? O31 1.18810(8) .93049(6) .84184(5) .0253(5) Uani ? ? 1.00000 ? ? C31 1.19651(8) .87794(8) .79287(6) .0189(5) Uani ? ? 1.00000 ? ? C32 1.22555(8) .79618(8) .80544(6) .0194(5) Uani ? ? 1.00000 ? ? C33 1.23652(9) .74237(8) .75538(6) .0228(6) Uani ? ? 1.00000 ? ? C34 1.21594(10) .76536(9) .69186(6) .0241(6) Uani ? ? 1.00000 ? ? C341 1.23063(12) .70332(9) .63907(7) .0315(7) Uani ? ? 1.00000 ? ? C342 1.33555(13) .68308(13) .64306(9) .0406(9) Uani ? ? 1.00000 ? ? C343 1.17541(14) .62405(11) .64873(9) .0394(9) Uani ? ? 1.00000 ? ? C344 1.19927(16) .73830(13) .57301(8) .0448(10) Uani ? ? 1.00000 ? ? C35 1.18583(9) .84623(8) .68004(6) .0225(6) Uani ? ? 1.00000 ? ? C36 1.17700(8) .90207(8) .72914(6) .0194(5) Uani ? ? 1.00000 ? ? S3 1.14124(2) 1.00581(2) .710564(15) .02079(13) Uani ? ? 1.00000 ? ? O41 1.06953(6) .82652(6) .92580(4) .0217(4) Uani ? ? 1.00000 ? ? C41 1.06458(8) .74542(7) .91305(6) .0180(5) Uani ? ? 1.00000 ? ? C42 .98424(9) .69899(8) .92107(6) .0204(5) Uani ? ? 1.00000 ? ? C43 .97954(9) .61539(8) .90429(7) .0250(6) Uani ? ? 1.00000 ? ? C44 1.05338(9) .57432(8) .88054(7) .0241(6) Uani ? ? 1.00000 ? ? C441 1.04843(12) .48266(9) .86183(9) .0391(8) Uani ? ? 1.00000 ? ? C442 1.1252(2) .43493(17) .90220(17) .0447(16) Uani ? ? .629(4) ? ? C443 1.0810(2) .47590(18) .78920(14) .0369(14) Uani ? ? .629(4) ? ? C444 .9585(3) .4442(2) .8586(3) .055(2) Uani ? ? .629(4) ? ? C442' 1.0314(4) .4338(3) .9320(2) .039(2) Uani ? ? .371(4) ? ? C443' 1.1194(3) .4499(3) .8377(3) .045(3) Uani ? ? .371(4) ? ? C444' .9492(4) .4692(3) .8262(3) .032(2) Uani ? ? .371(4) ? ? C45 1.13439(9) .62002(8) .87565(6) .0206(5) Uani ? ? 1.00000 ? ? C46 1.14066(8) .70357(7) .89120(6) .0180(5) Uani ? ? 1.00000 ? ? S4 1.24684(2) .75754(2) .884732(15) .01976(13) Uani ? ? 1.00000 ? ? N0 1.20629(9) .89446(7) 1.00988(6) .0264(5) Uani ? ? 1.00000 ? ? C011 1.21781(13) .82764(10) 1.05970(8) .0364(8) Uani ? ? 1.00000 ? ? C012 1.12842(14) .79908(12) 1.08334(9) .0423(9) Uani ? ? 1.00000 ? ? C021 1.14598(12) .96406(9) 1.02882(7) .0299(7) Uani ? ? 1.00000 ? ? C022 1.13051(14) 1.02933(10) .97795(8) .0355(8) Uani ? ? 1.00000 ? ? C031 1.30011(11) .92240(11) .99206(8) .0338(7) Uani ? ? 1.00000 ? ? C032 1.35327(14) .97825(13) 1.04085(9) .0420(9) Uani ? ? 1.00000 ? ? O0 .90973(10) .66048(12) .65757(7) .0707(10) Uani ? ? 1.00000 ? ? S0 .90676(4) .67662(3) .72595(2) .0390(2) Uani ? ? .9114(18) ? ? S0' .8828(6) .7362(7) .6963(3) .086(6) Uani ? ? .0886(18) ? ? C01 .97489(13) .76711(13) .74482(9) .0410(9) Uani ? ? 1.00000 ? ? C02 .79604(15) .72216(15) .73296(12) .0539(12) Uani ? ? 1.00000 ? ? H13 .6356(11) .9076(10) .7961(8) .023(4) Uiso ? ? 1.00000 ? ? H142a .4253(17) .8292(15) .8566(11) .065(7) Uiso ? ? 1.00000 ? ? H142b .4946(16) .8978(15) .8332(11) .062(7) Uiso ? ? 1.00000 ? ? H142c .508(2) .861(2) .9132(17) .125(13) Uiso ? ? 1.00000 ? ? H143a .4721(15) .6875(13) .8851(10) .048(6) Uiso ? ? 1.00000 ? ? H143b .5545(16) .7216(15) .9361(12) .062(7) Uiso ? ? 1.00000 ? ? H143c .5796(17) .6536(15) .8808(11) .064(7) Uiso ? ? 1.00000 ? ? H144a .4582(16) .7286(14) .7750(10) .057(6) Uiso ? ? 1.00000 ? ? H144b .5667(15) .6982(14) .7753(10) .046(6) Uiso ? ? 1.00000 ? ? H144c .5417(19) .7904(18) .7511(13) .083(9) Uiso ? ? 1.00000 ? ? H15 .7112(11) .7177(10) .9186(8) .025(4) Uiso ? ? 1.00000 ? ? H21 .9766(17) .9734(15) .8337(12) .067(7) Uiso ? ? 1.00000 ? ? H23 1.0184(11) .9753(10) .6018(8) .024(4) Uiso ? ? 1.00000 ? ? H242a .8355(16) 1.0017(13) .4663(11) .057(6) Uiso ? ? 1.00000 ? ? H242b .9204(15) 1.0337(12) .5122(9) .044(5) Uiso ? ? 1.00000 ? ? H242c .8211(14) 1.0617(13) .5215(9) .041(5) Uiso ? ? 1.00000 ? ? H243a .7170(13) .9056(12) .5090(10) .041(5) Uiso ? ? 1.00000 ? ? H243b .7039(14) .9750(13) .5612(10) .045(6) Uiso ? ? 1.00000 ? ? H243c .7216(14) .8744(13) .5783(10) .048(6) Uiso ? ? 1.00000 ? ? H244a .8641(14) .8509(12) .4890(10) .046(5) Uiso ? ? 1.00000 ? ? H244b .8820(16) .8166(14) .5638(11) .058(7) Uiso ? ? 1.00000 ? ? H244c .9592(14) .8768(13) .5312(9) .046(5) Uiso ? ? 1.00000 ? ? H25 .7628(12) .9618(10) .6653(8) .028(4) Uiso ? ? 1.00000 ? ? H31 1.1533(15) .9628(14) .8284(10) .051(6) Uiso ? ? 1.00000 ? ? H33 1.2576(12) .6873(11) .7644(8) .026(4) Uiso ? ? 1.00000 ? ? H342a 1.3446(17) .6448(15) .6077(12) .069(7) Uiso ? ? 1.00000 ? ? H342b 1.3551(14) .6538(13) .6836(10) .047(6) Uiso ? ? 1.00000 ? ? H342c 1.3720(15) .7364(14) .6398(10) .054(6) Uiso ? ? 1.00000 ? ? H343a 1.1858(15) .5832(13) .6130(10) .052(6) Uiso ? ? 1.00000 ? ? H343b 1.1102(15) .6355(13) .6460(10) .050(6) Uiso ? ? 1.00000 ? ? H343c 1.1935(15) .5971(13) .6922(11) .054(6) Uiso ? ? 1.00000 ? ? H344a 1.2089(13) .6956(12) .5385(9) .044(5) Uiso ? ? 1.00000 ? ? H344b 1.2345(15) .7909(14) .5629(10) .054(6) Uiso ? ? 1.00000 ? ? H344c 1.1271(15) .7460(12) .5700(9) .043(5) Uiso ? ? 1.00000 ? ? H35 1.1698(11) .8638(10) .6379(8) .023(4) Uiso ? ? 1.00000 ? ? H41 1.0082(18) .8569(16) .9090(12) .078(8) Uiso ? ? 1.00000 ? ? H43 .9252(12) .5885(11) .9095(8) .031(4) Uiso ? ? 1.00000 ? ? H442a 1.123(2) .373(2) .8885(17) .063(11) Uiso ? ? .629(4) ? ? H442b 1.105(2) .433(2) .9445(17) .044(9) Uiso ? ? .629(4) ? ? H442c 1.197(3) .456(2) .9011(17) .058(10) Uiso ? ? .629(4) ? ? H443a 1.085(2) .417(2) .7764(15) .046(9) Uiso ? ? .629(4) ? ? H443b 1.140(2) .5020(18) .7817(14) .036(8) Uiso ? ? .629(4) ? ? H443c 1.039(3) .506(2) .7616(19) .066(12) Uiso ? ? .629(4) ? ? H444a .963(2) .386(2) .8436(17) .056(10) Uiso ? ? .629(4) ? ? H444b .903(2) .483(2) .8331(16) .042(10) Uiso ? ? .629(4) ? ? H444c .940(3) .442(2) .896(2) .060(12) Uiso ? ? .629(4) ? ? H442'a 1.02785 .37589 .92540 .03800 Uiso ? ? .371(4) ? ? H442'b .97471 .45297 .94627 .03800 Uiso ? ? .371(4) ? ? H442'c 1.08147 .44638 .96321 .03800 Uiso ? ? .371(4) ? ? H443'a 1.10797 .39266 .82977 .04000 Uiso ? ? .371(4) ? ? H443'b 1.17364 .45585 .86700 .04000 Uiso ? ? .371(4) ? ? H443'c 1.12865 .47698 .79908 .04000 Uiso ? ? .371(4) ? ? H444'a .94191 .41283 .81389 .02800 Uiso ? ? .371(4) ? ? H444'b .94165 .50336 .78938 .03800 Uiso ? ? .371(4) ? ? H444'c .90351 .48334 .85354 .04800 Uiso ? ? .371(4) ? ? H45 1.1897(12) .5931(10) .8611(8) .028(4) Uiso ? ? 1.00000 ? ? H0 1.1719(13) .8705(12) .9695(9) .037(5) Uiso ? ? 1.00000 ? ? H011a 1.2499(15) .7787(14) 1.0391(11) .058(6) Uiso ? ? 1.00000 ? ? H011b 1.2616(14) .8480(13) 1.0949(10) .046(6) Uiso ? ? 1.00000 ? ? H012a 1.1423(16) .7502(15) 1.1118(11) .063(7) Uiso ? ? 1.00000 ? ? H012b 1.0958(16) .8444(15) 1.1106(11) .063(7) Uiso ? ? 1.00000 ? ? H012c 1.0798(16) .7842(13) 1.0506(11) .054(6) Uiso ? ? 1.00000 ? ? H021a 1.0827(13) .9364(11) 1.0377(9) .037(5) Uiso ? ? 1.00000 ? ? H021b 1.1769(14) .9845(12) 1.0723(9) .043(5) Uiso ? ? 1.00000 ? ? H022a 1.0840(16) 1.0715(14) .9915(10) .058(6) Uiso ? ? 1.00000 ? ? H022b 1.1940(15) 1.0564(13) .9710(10) .053(6) Uiso ? ? 1.00000 ? ? H022c 1.0988(12) 1.0057(11) .9368(9) .033(5) Uiso ? ? 1.00000 ? ? H031a 1.3377(14) .8698(13) .9876(9) .046(6) Uiso ? ? 1.00000 ? ? H031b 1.2874(11) .9490(10) .9499(8) .025(4) Uiso ? ? 1.00000 ? ? H032a 1.4100(18) .9884(15) 1.0219(12) .069(7) Uiso ? ? 1.00000 ? ? H032b 1.3214(15) 1.0319(15) 1.0452(10) .058(7) Uiso ? ? 1.00000 ? ? H032c 1.3637(16) .9523(14) 1.0820(11) .060(7) Uiso ? ? 1.00000 ? ? H01a .9586(18) .8044(16) .7122(13) .071(8) Uiso ? ? 1.00000 ? ? H01b 1.035(2) .7505(17) .7393(13) .082(9) Uiso ? ? 1.00000 ? ? H01c .9662(16) .7891(15) .7868(12) .066(7) Uiso ? ? 1.00000 ? ? H02a .792(2) .7773(18) .6991(14) .092(9) Uiso ? ? 1.00000 ? ? H02b .805(2) .716(2) .7797(16) .109(11) Uiso ? ? 1.00000 ? ? H02c .7442(17) .6839(15) .7173(11) .068(7) Uiso ? ? 1.00000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O11 .0176(4) .0228(4) .0223(4) -.0000(3) .0020(3) .0031(3) C11 .0182(5) .0202(5) .0158(5) .0023(4) .0036(4) -.0004(4) C12 .0209(6) .0202(5) .0151(5) .0015(4) .0039(4) .0006(4) C13 .0198(6) .0263(6) .0187(5) .0007(5) .0012(4) .0015(5) C14 .0193(6) .0258(6) .0223(6) -.0022(5) .0023(4) .0010(5) C141 .0209(6) .0343(7) .0356(8) -.0070(5) -.0020(5) .0083(6) C142 .0227(8) .0499(11) .103(2) -.0024(8) .0123(10) .0048(12) C143 .0311(9) .0565(12) .0530(12) -.0165(8) -.0026(8) .0214(9) C144 .0479(12) .0706(15) .0421(10) -.0264(11) -.0105(9) .0027(10) C15 .0220(6) .0231(6) .0215(6) -.0012(5) .0045(5) .0025(5) C16 .0193(5) .0219(5) .0184(5) .0026(4) .0040(4) .0023(4) S1 .02024(14) .02846(16) .02143(14) .00481(12) .00547(11) .00801(12) O21 .0226(4) .0311(5) .0176(4) -.0035(4) .0010(3) .0005(4) C21 .0201(5) .0180(5) .0182(5) -.0003(4) .0022(4) .0011(4) C22 .0176(5) .0186(5) .0211(5) -.0010(4) .0030(4) .0021(4) C23 .0210(6) .0230(6) .0207(6) -.0007(4) .0057(4) .0007(4) C24 .0222(6) .0263(6) .0181(5) -.0015(5) .0031(4) -.0010(5) C241 .0257(7) .0424(8) .0188(6) -.0050(6) .0042(5) -.0057(5) C242 .0389(9) .0611(12) .0209(7) -.0085(8) .0014(6) .0045(7) C243 .0272(8) .0643(12) .0249(7) -.0096(7) .0010(6) -.0097(7) C244 .0373(9) .0542(11) .0371(9) -.0055(8) .0069(7) -.0227(8) C25 .0189(6) .0242(6) .0193(5) -.0008(4) .0027(4) .0009(4) C26 .0197(5) .0192(5) .0177(5) .0012(4) .0043(4) .0017(4) S2 .02220(14) .01990(13) .01870(13) .00371(11) .00587(10) .00219(11) O31 .0324(5) .0221(5) .0209(4) .0022(4) -.0003(4) -.0030(4) C31 .0164(5) .0205(5) .0198(5) -.0021(4) .0021(4) -.0010(4) C32 .0169(5) .0220(6) .0194(5) -.0008(4) .0027(4) .0013(4) C33 .0250(6) .0218(6) .0224(6) .0017(5) .0061(5) .0001(5) C34 .0269(6) .0257(6) .0202(6) .0007(5) .0058(5) -.0022(5) C341 .0436(9) .0294(7) .0221(6) .0032(6) .0072(6) -.0057(5) C342 .0434(10) .0435(10) .0363(9) .0085(8) .0110(7) -.0102(7) C343 .0509(11) .0331(8) .0340(8) -.0033(7) .0036(7) -.0101(7) C344 .0680(13) .0441(10) .0222(7) .0098(9) .0043(8) -.0059(7) C35 .0227(6) .0263(6) .0189(6) -.0003(5) .0042(5) .0006(5) C36 .0156(5) .0211(5) .0218(6) -.0017(4) .0027(4) .0015(4) S3 .01823(13) .01988(14) .02444(15) -.00297(11) .00307(11) .00322(11) O41 .0190(4) .0188(4) .0265(5) .0011(3) -.0006(3) -.0024(3) C41 .0177(5) .0195(5) .0164(5) .0004(4) -.0005(4) .0008(4) C42 .0181(5) .0222(6) .0210(6) .0013(4) .0027(4) .0035(4) C43 .0186(6) .0225(6) .0333(7) -.0017(5) .0007(5) .0045(5) C44 .0223(6) .0186(5) .0306(7) -.0006(4) -.0016(5) -.0010(5) C441 .0371(8) .0199(6) .0566(11) -.0012(6) -.0115(8) -.0065(6) C442 .059(2) .0225(12) .052(2) .0094(12) .0024(15) .0013(11) C443 .0355(14) .0350(13) .0411(16) -.0028(11) .0076(12) -.0169(11) C444 .0408(18) .0299(17) .100(4) -.0156(14) .034(2) -.027(2) C442' .052(3) .0214(18) .041(2) -.0008(17) -.007(2) .0072(16) C443' .033(2) .026(2) .078(4) -.0027(17) .015(2) -.022(2) C444' .031(2) .025(2) .037(3) -.0004(17) -.003(2) -.0078(18) C45 .0200(6) .0214(5) .0201(6) .0017(4) .0004(4) -.0011(4) C46 .0170(5) .0203(5) .0163(5) -.0007(4) -.0000(4) .0015(4) S4 .01601(13) .02344(14) .01941(14) -.00083(10) -.00009(10) .00181(11) N0 .0295(6) .0246(5) .0240(5) .0008(4) -.0017(5) -.0028(4) C011 .0409(9) .0302(8) .0359(8) .0005(6) -.0061(7) .0069(6) C012 .0484(10) .0389(9) .0374(9) -.0101(8) -.0060(8) .0130(7) C021 .0386(8) .0264(7) .0249(7) .0047(6) .0040(6) -.0025(5) C022 .0485(10) .0292(7) .0283(7) .0071(7) .0022(7) .0025(6) C031 .0319(8) .0381(8) .0313(8) -.0052(6) .0022(6) -.0059(6) C032 .0430(10) .0437(10) .0374(9) -.0137(8) -.0050(8) -.0026(8) O0 .0433(8) .1144(14) .0542(9) -.0032(8) .0040(7) -.0526(9) S0 .0455(3) .0308(2) .0385(3) .00350(18) -.0060(2) -.00722(18) S0' .059(4) .155(10) .040(3) -.002(5) -.009(3) .019(5) C01 .0327(9) .0533(11) .0367(9) -.0086(8) .0011(7) -.0100(8) C02 .0407(10) .0616(13) .0620(13) -.0159(9) .0165(9) -.0324(11) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published O11 C11 . . 1.3236(15) ? O11 H41 . . 1.42(2) ? C11 C12 . . 1.4198(16) ? C11 C16 . . 1.4173(18) ? C12 C13 . . 1.3911(18) ? C12 S2 . . 1.7799(13) ? C13 C14 . . 1.401(2) ? C13 H13 . . .992(16) ? C14 C141 . . 1.534(2) ? C14 C15 . . 1.3917(18) ? C141 C142 . . 1.536(3) ? C141 C143 . . 1.525(3) ? C141 C144 . . 1.533(3) ? C142 H142a . . 1.00(2) ? C142 H142b . . 1.07(2) ? C142 H142c . . 1.03(4) ? C143 H143a . . .98(2) ? C143 H143b . . .97(2) ? C143 H143c . . 1.05(2) ? C144 H144a . . 1.04(2) ? C144 H144b . . 1.01(2) ? C144 H144c . . .97(3) ? C15 C16 . . 1.3974(18) ? C15 H15 . . .950(17) ? C16 S1 . . 1.7833(12) ? S1 C42 . . 1.7807(14) ? O21 C21 . . 1.3506(15) ? O21 H21 . . .85(3) ? C21 C22 . . 1.4061(18) ? C21 C26 . . 1.4064(17) ? C22 C23 . . 1.3872(17) ? C22 S3 . . 1.7836(12) ? C23 C24 . . 1.3990(18) ? C23 H23 . . .979(17) ? C24 C241 . . 1.5359(18) ? C24 C25 . . 1.392(2) ? C241 C242 . . 1.530(3) ? C241 C243 . . 1.529(2) ? C241 C244 . . 1.537(3) ? C242 H242a . . .97(2) ? C242 H242b . . .96(2) ? C242 H242c . . .97(2) ? C243 H243a . . .93(2) ? C243 H243b . . 1.01(2) ? C243 H243c . . 1.04(2) ? C244 H244a . . .98(2) ? C244 H244b . . 1.05(2) ? C244 H244c . . .99(2) ? C25 C26 . . 1.4006(17) ? C25 H25 . . .949(17) ? C26 S2 . . 1.7808(13) ? O31 C31 . . 1.3544(16) ? O31 H31 . . .76(2) ? C31 C32 . . 1.4028(17) ? C31 C36 . . 1.4029(17) ? C32 C33 . . 1.3916(18) ? C32 S4 . . 1.7854(13) ? C33 C34 . . 1.3954(18) ? C33 H33 . . .952(17) ? C34 C341 . . 1.531(2) ? C34 C35 . . 1.391(2) ? C341 C342 . . 1.546(3) ? C341 C343 . . 1.534(2) ? C341 C344 . . 1.531(2) ? C342 H342a . . .99(2) ? C342 H342b . . .99(2) ? C342 H342c . . 1.02(2) ? C343 H343a . . 1.03(2) ? C343 H343b . . .96(2) ? C343 H343c . . 1.02(2) ? C344 H344a . . 1.02(2) ? C344 H344b . . 1.03(2) ? C344 H344c . . 1.05(2) ? C35 C36 . . 1.3912(19) ? C35 H35 . . .941(16) ? C36 S3 . . 1.7853(13) ? O41 C41 . . 1.3378(15) ? O41 H41 . . 1.04(3) ? C41 C42 . . 1.4079(18) ? C41 C46 . . 1.4098(17) ? C42 C43 . . 1.3961(19) ? C43 C44 . . 1.395(2) ? C43 H43 . . .915(18) ? C44 C441 . . 1.532(2) ? C44 C45 . . 1.3976(19) ? C441 C442 . . 1.535(4) ? C441 C443 . . 1.657(4) ? C441 C444 . . 1.437(4) ? C441 C442' . . 1.720(5) ? C441 C443' . . 1.306(6) ? C441 C444' . . 1.564(6) ? C442 C442' . . 1.555(7) ? C442 C443' . . 1.378(7) ? C442 H442a . . 1.04(4) ? C442 H442b . . .97(4) ? C442 H442c . . 1.09(4) ? C442 H443'b . . 1.126(4) ? C443 C443' . . 1.191(6) ? C443 H443a . . .99(3) ? C443 H443b . . .98(3) ? C443 H443c . . .93(4) ? C443 H443'c . . .698(3) ? C444 C442' . . 1.790(7) ? C444 C444' . . .794(8) ? C444 H444a . . .99(4) ? C444 H444b . . 1.11(3) ? C444 H444c . . .86(4) ? C444 H444'a . . 1.076(6) ? C444 H444'c . . 1.013(4) ? C442' H442b . . 1.07(4) ? C442' H444c . . 1.46(4) ? C442' H442'a . . .946(4) ? C442' H442'b . . .955(5) ? C442' H442'c . . .950(5) ? C443' H443a . . 1.44(3) ? C443' H443'a . . .950(5) ? C443' H443'b . . .951(5) ? C443' H443'c . . .949(6) ? C444' H444a . . 1.40(4) ? C444' H444b . . .73(4) ? C444' H444'a . . .950(6) ? C444' H444'b . . .951(6) ? C444' H444'c . . .950(6) ? C45 C46 . . 1.3898(18) ? C45 H45 . . .987(17) ? C46 S4 . . 1.7833(13) ? N0 C011 . . 1.505(2) ? N0 C021 . . 1.503(2) ? N0 C031 . . 1.514(2) ? N0 H0 . . 1.019(18) ? C011 C012 . . 1.506(3) ? C011 H011a . . 1.04(2) ? C011 H011b . . .98(2) ? C012 H012a . . 1.00(2) ? C012 H012b . . 1.07(2) ? C012 H012c . . .96(2) ? C021 C022 . . 1.506(2) ? C021 H021a . . 1.05(2) ? C021 H021b . . 1.03(2) ? C022 H022a . . 1.02(2) ? C022 H022b . . 1.04(2) ? C022 H022c . . 1.014(18) ? C031 C032 . . 1.518(3) ? C031 H031a . . 1.02(2) ? C031 H031b . . .989(17) ? C032 H032a . . .96(3) ? C032 H032b . . .99(2) ? C032 H032c . . .96(2) ? O0 S0 . . 1.4744(16) ? O0 S0' . . 1.545(11) ? S0 S0' . . 1.181(10) ? S0 C01 . . 1.784(2) ? S0 C02 . . 1.782(2) ? S0' C01 . . 1.670(8) ? S0' C02 . . 1.559(9) ? S0' H01a . . 1.57(3) ? S0' H02a . . 1.48(3) ? C01 H01a . . .93(3) ? C01 H01b . . .93(3) ? C01 H01c . . .98(3) ? C02 H02a . . 1.14(3) ? C02 H02b . . .99(3) ? C02 H02c . . 1.00(2) ? H442b H442'c . . .59(4) ? H442c H443'b . . .76(3) ? H443b H443'c . . .58(3) ? H444a H444'a . . .79(3) ? H444b H444'c . . .43(3) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published C11 O11 H41 . . . 124.9(11) ? O11 C11 C12 . . . 120.99(11) ? O11 C11 C16 . . . 123.24(10) ? C12 C11 C16 . . . 115.76(11) ? C11 C12 C13 . . . 121.52(11) ? C11 C12 S2 . . . 120.77(9) ? C13 C12 S2 . . . 117.17(9) ? C12 C13 C14 . . . 122.41(11) ? C12 C13 H13 . . . 116.6(10) ? C14 C13 H13 . . . 121.0(10) ? C13 C14 C141 . . . 120.45(11) ? C13 C14 C15 . . . 116.33(12) ? C141 C14 C15 . . . 123.22(12) ? C14 C141 C142 . . . 109.05(13) ? C14 C141 C143 . . . 112.41(12) ? C14 C141 C144 . . . 109.81(14) ? C142 C141 C143 . . . 108.63(17) ? C142 C141 C144 . . . 109.55(17) ? C143 C141 C144 . . . 107.36(16) ? C141 C142 H142a . . . 107.6(14) ? C141 C142 H142b . . . 110.8(13) ? C141 C142 H142c . . . 106(2) ? H142a C142 H142b . . . 102.2(18) ? H142a C142 H142c . . . 113(2) ? H142b C142 H142c . . . 117(2) ? C141 C143 H143a . . . 107.7(12) ? C141 C143 H143b . . . 106.9(14) ? C141 C143 H143c . . . 108.6(14) ? H143a C143 H143b . . . 112.0(19) ? H143a C143 H143c . . . 109.3(18) ? H143b C143 H143c . . . 112.2(19) ? C141 C144 H144a . . . 110.8(12) ? C141 C144 H144b . . . 104.9(11) ? C141 C144 H144c . . . 111.0(16) ? H144a C144 H144b . . . 107.1(17) ? H144a C144 H144c . . . 114(2) ? H144b C144 H144c . . . 108(2) ? C14 C15 C16 . . . 122.48(12) ? C14 C15 H15 . . . 119.3(10) ? C16 C15 H15 . . . 118.2(10) ? C11 C16 C15 . . . 121.44(11) ? C11 C16 S1 . . . 121.90(9) ? C15 C16 S1 . . . 116.24(10) ? C16 S1 C42 . . . 106.84(6) ? C21 O21 H21 . . . 109.0(16) ? O21 C21 C22 . . . 119.71(11) ? O21 C21 C26 . . . 122.41(12) ? C22 C21 C26 . . . 117.87(11) ? C21 C22 C23 . . . 120.52(11) ? C21 C22 S3 . . . 120.19(9) ? C23 C22 S3 . . . 119.29(10) ? C22 C23 C24 . . . 122.30(12) ? C22 C23 H23 . . . 117.5(9) ? C24 C23 H23 . . . 120.2(9) ? C23 C24 C241 . . . 119.72(12) ? C23 C24 C25 . . . 116.79(11) ? C241 C24 C25 . . . 123.49(12) ? C24 C241 C242 . . . 109.74(13) ? C24 C241 C243 . . . 111.72(12) ? C24 C241 C244 . . . 108.75(12) ? C242 C241 C243 . . . 108.47(14) ? C242 C241 C244 . . . 109.68(14) ? C243 C241 C244 . . . 108.45(14) ? C241 C242 H242a . . . 110.9(13) ? C241 C242 H242b . . . 114.5(12) ? C241 C242 H242c . . . 109.6(12) ? H242a C242 H242b . . . 109.2(18) ? H242a C242 H242c . . . 106.1(17) ? H242b C242 H242c . . . 106.2(17) ? C241 C243 H243a . . . 109.7(12) ? C241 C243 H243b . . . 109.3(12) ? C241 C243 H243c . . . 113.2(11) ? H243a C243 H243b . . . 111.4(16) ? H243a C243 H243c . . . 103.0(17) ? H243b C243 H243c . . . 110.1(17) ? C241 C244 H244a . . . 107.9(12) ? C241 C244 H244b . . . 107.7(13) ? C241 C244 H244c . . . 109.6(12) ? H244a C244 H244b . . . 110.9(17) ? H244a C244 H244c . . . 109.8(17) ? H244b C244 H244c . . . 110.8(17) ? C24 C25 C26 . . . 122.15(12) ? C24 C25 H25 . . . 119.4(10) ? C26 C25 H25 . . . 118.5(10) ? C21 C26 C25 . . . 120.19(12) ? C21 C26 S2 . . . 120.59(9) ? C25 C26 S2 . . . 118.86(9) ? C12 S2 C26 . . . 106.78(6) ? C31 O31 H31 . . . 104.7(17) ? O31 C31 C32 . . . 119.62(11) ? O31 C31 C36 . . . 122.37(11) ? C32 C31 C36 . . . 118.01(12) ? C31 C32 C33 . . . 119.98(12) ? C31 C32 S4 . . . 121.72(10) ? C33 C32 S4 . . . 118.29(9) ? C32 C33 C34 . . . 122.43(12) ? C32 C33 H33 . . . 119.4(10) ? C34 C33 H33 . . . 118.2(10) ? C33 C34 C341 . . . 119.71(12) ? C33 C34 C35 . . . 117.00(12) ? C341 C34 C35 . . . 123.25(11) ? C34 C341 C342 . . . 108.00(13) ? C34 C341 C343 . . . 109.59(13) ? C34 C341 C344 . . . 111.91(13) ? C342 C341 C343 . . . 109.74(14) ? C342 C341 C344 . . . 108.83(15) ? C343 C341 C344 . . . 108.73(14) ? C341 C342 H342a . . . 107.4(14) ? C341 C342 H342b . . . 109.7(12) ? C341 C342 H342c . . . 109.3(13) ? H342a C342 H342b . . . 107.8(18) ? H342a C342 H342c . . . 112(2) ? H342b C342 H342c . . . 111.0(17) ? C341 C343 H343a . . . 108.7(12) ? C341 C343 H343b . . . 110.8(13) ? C341 C343 H343c . . . 112.7(12) ? H343a C343 H343b . . . 107.5(17) ? H343a C343 H343c . . . 110.1(17) ? H343b C343 H343c . . . 107.0(18) ? C341 C344 H344a . . . 110.7(11) ? C341 C344 H344b . . . 113.0(12) ? C341 C344 H344c . . . 107.3(11) ? H344a C344 H344b . . . 107.6(17) ? H344a C344 H344c . . . 104.2(15) ? H344b C344 H344c . . . 113.8(16) ? C34 C35 C36 . . . 121.75(12) ? C34 C35 H35 . . . 119.7(10) ? C36 C35 H35 . . . 118.6(10) ? C31 C36 C35 . . . 120.78(12) ? C31 C36 S3 . . . 119.77(10) ? C35 C36 S3 . . . 119.44(10) ? C22 S3 C36 . . . 99.80(6) ? C41 O41 H41 . . . 111.5(14) ? O41 C41 C42 . . . 121.65(11) ? O41 C41 C46 . . . 120.57(11) ? C42 C41 C46 . . . 117.78(11) ? S1 C42 C41 . . . 119.66(9) ? S1 C42 C43 . . . 119.63(10) ? C41 C42 C43 . . . 120.23(12) ? C42 C43 C44 . . . 122.20(12) ? C42 C43 H43 . . . 116.6(11) ? C44 C43 H43 . . . 121.2(11) ? C43 C44 C441 . . . 122.40(13) ? C43 C44 C45 . . . 117.05(12) ? C441 C44 C45 . . . 120.53(13) ? C44 C441 C442 . . . 109.28(16) ? C44 C441 C443 . . . 107.04(15) ? C44 C441 C444 . . . 116.6(2) ? C44 C441 C442' . . . 103.18(18) ? C44 C441 C443' . . . 118.4(2) ? C44 C441 C444' . . . 105.9(2) ? C442 C441 C443 . . . 102.9(2) ? C442 C441 C444 . . . 114.1(2) ? C442 C441 C442' . . . 56.7(2) ? C442 C441 C443' . . . 57.4(3) ? C442 C441 C444' . . . 140.5(3) ? C443 C441 C444 . . . 105.7(3) ? C443 C441 C442' . . . 148.1(2) ? C443 C441 C443' . . . 45.5(3) ? C443 C441 C444' . . . 83.1(3) ? C444 C441 C442' . . . 68.4(3) ? C444 C441 C443' . . . 123.4(3) ? C444 C441 C444' . . . 30.3(3) ? C442' C441 C443' . . . 109.9(3) ? C442' C441 C444' . . . 98.3(3) ? C443' C441 C444' . . . 118.4(3) ? C441 C442 C442' . . . 67.7(2) ? C441 C442 C443' . . . 52.9(2) ? C441 C442 H442a . . . 109(2) ? C441 C442 H442b . . . 105(2) ? C441 C442 H442c . . . 117.3(18) ? C441 C442 H443'b . . . 86.9(2) ? C442' C442 C443' . . . 115.9(3) ? C442' C442 H442a . . . 96(2) ? C442' C442 H442b . . . 43(2) ? C442' C442 H442c . . . 152(2) ? C442' C442 H443'b . . . 154.3(3) ? C443' C442 H442a . . . 84(2) ? C443' C442 H442b . . . 158(2) ? C443' C442 H442c . . . 83.3(19) ? C443' C442 H443'b . . . 43.2(2) ? H442a C442 H442b . . . 103(3) ? H442a C442 H442c . . . 108(3) ? H442a C442 H443'b . . . 96(2) ? H442b C442 H442c . . . 114(3) ? H442b C442 H443'b . . . 153(2) ? H442c C442 H443'b . . . 40.2(18) ? C441 C443 C443' . . . 51.5(3) ? C441 C443 H443a . . . 110(2) ? C441 C443 H443b . . . 117.3(17) ? C441 C443 H443c . . . 109(3) ? C441 C443 H443'c . . . 95.1(3) ? C443' C443 H443a . . . 81.9(18) ? C443' C443 H443b . . . 87.3(17) ? C443' C443 H443c . . . 160(3) ? C443' C443 H443'c . . . 52.8(3) ? H443a C443 H443b . . . 106(3) ? H443a C443 H443c . . . 112(3) ? H443a C443 H443'c . . . 90.9(18) ? H443b C443 H443c . . . 102(3) ? H443b C443 H443'c . . . 35.7(17) ? H443c C443 H443'c . . . 137(3) ? C441 C444 C442' . . . 63.3(3) ? C441 C444 C444' . . . 83.8(5) ? C441 C444 H444a . . . 109(2) ? C441 C444 H444b . . . 112.3(18) ? C441 C444 H444c . . . 110(3) ? C441 C444 H444'a . . . 111.3(4) ? C441 C444 H444'c . . . 115.5(3) ? C442' C444 C444' . . . 145.7(6) ? C442' C444 H444a . . . 98(2) ? C442' C444 H444b . . . 143.3(18) ? C442' C444 H444c . . . 54(3) ? C442' C444 H444'a . . . 140.7(3) ? C442' C444 H444'c . . . 122.3(5) ? C444' C444 H444a . . . 103(2) ? C444' C444 H444b . . . 41(2) ? C444' C444 H444c . . . 141(3) ? C444' C444 H444'a . . . 58.8(6) ? C444' C444 H444'c . . . 62.0(5) ? H444a C444 H444b . . . 117(3) ? H444a C444 H444c . . . 106(3) ? H444a C444 H444'a . . . 45(2) ? H444a C444 H444'c . . . 129(2) ? H444b C444 H444c . . . 101(3) ? H444b C444 H444'a . . . 76.0(18) ? H444b C444 H444'c . . . 22.9(18) ? H444c C444 H444'a . . . 136(3) ? H444c C444 H444'c . . . 79(3) ? H444'a C444 H444'c . . . 95.8(4) ? C441 C442' C442 . . . 55.6(2) ? C441 C442' C444 . . . 48.3(2) ? C441 C442' H442b . . . 89.5(19) ? C441 C442' H444c . . . 73.4(16) ? C441 C442' H442'a . . . 109.8(4) ? C441 C442' H442'b . . . 109.2(4) ? C441 C442' H442'c . . . 109.5(4) ? C442 C442' C444 . . . 96.2(3) ? C442 C442' H442b . . . 38(2) ? C442 C442' H444c . . . 124.6(17) ? C442 C442' H442'a . . . 89.4(4) ? C442 C442' H442'b . . . 159.9(4) ? C442 C442' H442'c . . . 69.2(3) ? C444 C442' H442b . . . 134(2) ? C444 C442' H444c . . . 28.5(17) ? C444 C442' H442'a . . . 87.0(3) ? C444 C442' H442'b . . . 78.3(3) ? C444 C442' H442'c . . . 156.9(4) ? H442b C442' H444c . . . 162(3) ? H442b C442' H442'a . . . 93.4(18) ? H442b C442' H442'b . . . 142(2) ? H442b C442' H442'c . . . 33.3(19) ? H444c C442' H442'a . . . 88.6(15) ? H444c C442' H442'b . . . 51.5(17) ? H444c C442' H442'c . . . 158.0(16) ? H442'a C442' H442'b . . . 109.4(5) ? H442'a C442' H442'c . . . 109.9(5) ? H442'b C442' H442'c . . . 109.1(5) ? C441 C443' C442 . . . 69.7(3) ? C441 C443' C443 . . . 83.0(3) ? C441 C443' H443a . . . 107.0(13) ? C441 C443' H443'a . . . 109.5(4) ? C441 C443' H443'b . . . 109.4(5) ? C441 C443' H443'c . . . 109.6(4) ? C442 C443' C443 . . . 152.7(5) ? C442 C443' H443a . . . 143.9(14) ? C442 C443' H443'a . . . 89.8(4) ? C442 C443' H443'b . . . 54.1(3) ? C442 C443' H443'c . . . 158.9(5) ? C443 C443' H443a . . . 42.9(13) ? C443 C443' H443'a . . . 97.7(5) ? C443 C443' H443'b . . . 143.4(5) ? C443 C443' H443'c . . . 35.9(3) ? H443a C443' H443'a . . . 56.5(14) ? H443a C443' H443'b . . . 143.6(14) ? H443a C443' H443'c . . . 57.1(14) ? H443'a C443' H443'b . . . 109.3(5) ? H443'a C443' H443'c . . . 109.5(6) ? H443'b C443' H443'c . . . 109.4(5) ? C441 C444' C444 . . . 65.9(5) ? C441 C444' H444a . . . 84.7(14) ? C441 C444' H444b . . . 132(3) ? C441 C444' H444'a . . . 109.6(4) ? C441 C444' H444'b . . . 109.5(4) ? C441 C444' H444'c . . . 109.6(4) ? C444 C444' H444a . . . 43.8(15) ? C444 C444' H444b . . . 93(3) ? C444 C444' H444'a . . . 75.6(6) ? C444 C444' H444'b . . . 174.5(8) ? C444 C444' H444'c . . . 70.4(6) ? H444a C444' H444b . . . 110(3) ? H444a C444' H444'a . . . 33.1(14) ? H444a C444' H444'b . . . 140.5(15) ? H444a C444' H444'c . . . 99.2(15) ? H444b C444' H444'a . . . 106(3) ? H444b C444' H444'b . . . 88(3) ? H444b C444' H444'c . . . 26(3) ? H444'a C444' H444'b . . . 109.3(5) ? H444'a C444' H444'c . . . 109.5(6) ? H444'b C444' H444'c . . . 109.4(5) ? C44 C45 C46 . . . 121.99(12) ? C44 C45 H45 . . . 120.2(10) ? C46 C45 H45 . . . 117.8(10) ? C41 C46 C45 . . . 120.63(11) ? C41 C46 S4 . . . 119.90(9) ? C45 C46 S4 . . . 119.47(9) ? C32 S4 C46 . . . 100.25(5) ? C011 N0 C021 . . . 112.00(12) ? C011 N0 C031 . . . 110.59(12) ? C011 N0 H0 . . . 108.9(11) ? C021 N0 C031 . . . 113.79(12) ? C021 N0 H0 . . . 105.2(10) ? C031 N0 H0 . . . 106.0(11) ? N0 C011 C012 . . . 114.59(14) ? N0 C011 H011a . . . 105.9(13) ? N0 C011 H011b . . . 107.8(12) ? C012 C011 H011a . . . 110.1(13) ? C012 C011 H011b . . . 111.0(13) ? H011a C011 H011b . . . 107.1(17) ? C011 C012 H012a . . . 108.4(14) ? C011 C012 H012b . . . 114.3(13) ? C011 C012 H012c . . . 115.2(14) ? H012a C012 H012b . . . 106.7(19) ? H012a C012 H012c . . . 108.7(18) ? H012b C012 H012c . . . 103.2(18) ? N0 C021 C022 . . . 112.36(13) ? N0 C021 H021a . . . 105.7(10) ? N0 C021 H021b . . . 105.5(11) ? C022 C021 H021a . . . 110.9(10) ? C022 C021 H021b . . . 115.4(11) ? H021a C021 H021b . . . 106.3(15) ? C021 C022 H022a . . . 108.7(13) ? C021 C022 H022b . . . 109.1(11) ? C021 C022 H022c . . . 111.7(10) ? H022a C022 H022b . . . 112.1(17) ? H022a C022 H022c . . . 103.9(16) ? H022b C022 H022c . . . 111.3(16) ? N0 C031 C032 . . . 114.27(14) ? N0 C031 H031a . . . 106.0(12) ? N0 C031 H031b . . . 105.5(10) ? C032 C031 H031a . . . 108.7(11) ? C032 C031 H031b . . . 112.7(10) ? H031a C031 H031b . . . 109.3(15) ? C031 C032 H032a . . . 102.2(14) ? C031 C032 H032b . . . 112.1(12) ? C031 C032 H032c . . . 112.0(13) ? H032a C032 H032b . . . 108(2) ? H032a C032 H032c . . . 113(2) ? H032b C032 H032c . . . 109(2) ? S0 O0 S0' . . . 46.0(3) ? O0 S0 S0' . . . 70.1(4) ? O0 S0 C01 . . . 106.97(10) ? O0 S0 C02 . . . 105.87(11) ? S0' S0 C01 . . . 64.9(4) ? S0' S0 C02 . . . 59.4(4) ? C01 S0 C02 . . . 97.07(10) ? O0 S0' S0 . . . 63.9(5) ? O0 S0' C01 . . . 109.4(5) ? O0 S0' C02 . . . 114.2(7) ? O0 S0' H01a . . . 117.4(11) ? O0 S0' H02a . . . 130.6(12) ? S0 S0' C01 . . . 75.3(4) ? S0 S0' C02 . . . 79.8(5) ? S0 S0' H01a . . . 107.4(11) ? S0 S0' H02a . . . 123.8(13) ? C01 S0' C02 . . . 111.7(4) ? C01 S0' H01a . . . 33.1(10) ? C01 S0' H02a . . . 119.8(13) ? C02 S0' H01a . . . 125.3(12) ? C02 S0' H02a . . . 43.9(12) ? H01a S0' H02a . . . 106.4(16) ? S0 C01 S0' . . . 39.8(4) ? S0 C01 H01a . . . 105.9(16) ? S0 C01 H01b . . . 103.7(17) ? S0 C01 H01c . . . 112.4(14) ? S0' C01 H01a . . . 67.2(16) ? S0' C01 H01b . . . 122.2(17) ? S0' C01 H01c . . . 119.8(14) ? H01a C01 H01b . . . 105(2) ? H01a C01 H01c . . . 113(2) ? H01b C01 H01c . . . 116(2) ? S0 C02 S0' . . . 40.7(4) ? S0 C02 H02a . . . 105.2(15) ? S0 C02 H02b . . . 90.8(19) ? S0 C02 H02c . . . 111.5(14) ? S0' C02 H02a . . . 64.4(15) ? S0' C02 H02b . . . 118.9(19) ? S0' C02 H02c . . . 122.6(15) ? H02a C02 H02b . . . 135(2) ? H02a C02 H02c . . . 107(2) ? H02b C02 H02c . . . 106(2) ? O11 H41 O41 . . . 174(3) ? C442 H442b C442' . . . 99(3) ? C442 H442b H442'c . . . 149(5) ? C442' H442b H442'c . . . 62(3) ? C442 H442c H443'b . . . 72(3) ? C443 H443a C443' . . . 55.2(15) ? C443 H443b H443'c . . . 44(2) ? C444 H444a C444' . . . 33.7(13) ? C444 H444a H444'a . . . 73(3) ? C444' H444a H444'a . . . 40.8(19) ? C444 H444b C444' . . . 46(2) ? C444 H444b H444'c . . . 66(4) ? C444' H444b H444'c . . . 107(6) ? C444 H444c C442' . . . 98(3) ? C442' H442'c H442b . . . 85(3) ? C442 H443'b C443' . . . 82.7(4) ? C442 H443'b H442c . . . 67(3) ? C443' H443'b H442c . . . 150(3) ? C443 H443'c C443' . . . 91.3(4) ? C443 H443'c H443b . . . 100(3) ? C443' H443'c H443b . . . 160(3) ? C444 H444'a C444' . . . 45.6(4) ? C444 H444'a H444a . . . 62(3) ? C444' H444'a H444a . . . 106(3) ? C444 H444'c C444' . . . 47.6(5) ? C444 H444'c H444b . . . 91(5) ? C444' H444'c H444b . . . 47(5) ? S0' H01a C01 . . . 79.7(17) ? S0' H02a C02 . . . 71.6(16) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O11 C12 2.3881(15) . . ? O11 C16 2.4120(16) . . ? O11 O21 2.5890(14) . . ? O11 S2 3.0405(9) . . ? O11 O41 2.4561(12) . . ? O11 H21 1.75(2) . . ? O11 H021b 2.68(2) . '3 777' ? C11 C13 2.4527(17) . . ? C11 C14 2.8844(18) . . ? C11 C15 2.4552(18) . . ? C11 S1 2.8037(12) . . ? C11 S2 2.7874(12) . . ? C11 H41 2.43(3) . . ? C11 H021b 2.69(2) . '3 777' ? C12 C14 2.4470(18) . . ? C12 C15 2.7651(18) . . ? C12 C16 2.4030(17) . . ? C12 C26 2.8581(18) . . ? C12 H13 2.038(16) . . ? C13 C141 2.548(2) . . ? C13 C15 2.3728(18) . . ? C13 C16 2.7650(17) . . ? C13 S2 2.7137(14) . . ? C14 C142 2.500(2) . . ? C14 C143 2.542(3) . . ? C14 C144 2.509(3) . . ? C14 C16 2.4451(17) . . ? C14 H13 2.093(16) . . ? C14 H142c 2.69(4) . . ? C14 H143b 2.70(3) . . ? C14 H144b 2.68(2) . . ? C14 H144c 2.65(3) . . ? C14 H15 2.033(16) . . ? C141 C15 2.5744(19) . . ? C141 H142a 2.07(2) . . ? C141 H142b 2.16(2) . . ? C141 H142c 2.07(4) . . ? C141 H143a 2.05(2) . . ? C141 H143b 2.03(2) . . ? C141 H143c 2.11(2) . . ? C141 H144a 2.13(2) . . ? C141 H144b 2.04(2) . . ? C141 H144c 2.09(3) . . ? C142 C143 2.486(3) . . ? C142 C144 2.507(4) . . ? C142 H143a 2.64(2) . . ? C142 H143b 2.63(2) . . ? C143 C144 2.464(3) . . ? C143 C15 2.890(2) . . ? C143 H142a 2.67(2) . . ? C143 H142c 2.63(4) . . ? C143 H144a 2.67(2) . . ? C143 H144b 2.57(2) . . ? C143 H15 2.516(16) . . ? C144 H142a 2.63(2) . . ? C144 H143a 2.61(2) . . ? C144 H143c 2.65(2) . . ? C15 S1 2.7087(13) . . ? C16 C42 2.8621(18) . . ? C16 H15 2.027(17) . . ? S1 O41 3.0300(10) . . ? S1 C41 2.7631(13) . . ? S1 C43 2.7529(15) . . ? S1 H15 2.745(16) . . ? S1 H41 2.77(3) . . ? S1 H43 2.790(18) . . ? O21 C22 2.3840(16) . . ? O21 C26 2.4162(15) . . ? O21 S2 3.0737(10) . . ? O21 O31 2.8983(14) . . ? O21 S3 2.9960(11) . . ? O21 H31 2.22(2) . . ? C21 C23 2.4253(18) . . ? C21 C24 2.8489(17) . . ? C21 C25 2.4333(17) . . ? C21 S2 2.7745(13) . . ? C21 S3 2.7714(13) . . ? C21 H21 1.82(2) . . ? C22 C24 2.4404(17) . . ? C22 C25 2.7696(18) . . ? C22 C26 2.4091(18) . . ? C22 C36 2.7300(17) . . ? C22 H23 2.034(17) . . ? C23 C241 2.5390(18) . . ? C23 C25 2.377(2) . . ? C23 C26 2.7691(19) . . ? C23 S3 2.7433(13) . . ? C24 C242 2.508(2) . . ? C24 C243 2.536(2) . . ? C24 C244 2.498(2) . . ? C24 C26 2.4442(18) . . ? C24 H23 2.071(17) . . ? C24 H244b 2.66(2) . . ? C24 H25 2.033(18) . . ? C241 C25 2.580(2) . . ? C241 H23 2.697(16) . . ? C241 H242a 2.08(2) . . ? C241 H242b 2.11(2) . . ? C241 H242c 2.07(2) . . ? C241 H243a 2.039(18) . . ? C241 H243b 2.09(2) . . ? C241 H243c 2.16(2) . . ? C241 H244a 2.06(2) . . ? C241 H244b 2.11(2) . . ? C241 H244c 2.09(2) . . ? C242 C243 2.482(3) . . ? C242 C244 2.508(3) . . ? C242 H243a 2.69(2) . . ? C242 H243b 2.65(2) . . ? C242 H244a 2.69(2) . . ? C242 H244c 2.68(2) . . ? C243 C244 2.487(3) . . ? C243 C25 2.882(2) . . ? C243 H242a 2.69(2) . . ? C243 H242c 2.63(2) . . ? C243 H244a 2.62(2) . . ? C243 H25 2.510(17) . . ? C244 H242a 2.69(2) . . ? C244 H243a 2.609(19) . . ? C25 S2 2.7461(14) . . ? C26 H21 2.48(2) . . ? C26 H25 2.032(16) . . ? S2 H13 2.741(16) . . ? S2 H21 2.75(2) . . ? O31 C32 2.3834(16) . . ? O31 C36 2.4160(16) . . ? O31 S3 3.0416(11) . . ? O31 S4 3.0309(11) . . ? O31 H031b 2.586(16) . . ? C31 C33 2.4197(18) . . ? C31 C34 2.8415(18) . . ? C31 C35 2.4293(18) . . ? C31 S3 2.7645(13) . . ? C31 S4 2.7909(13) . . ? C31 H31 1.71(2) . . ? C32 C34 2.4426(18) . . ? C32 C35 2.7741(18) . . ? C32 C36 2.4051(17) . . ? C32 C46 2.7388(18) . . ? C32 H33 2.036(17) . . ? C33 C341 2.532(2) . . ? C33 C35 2.3759(19) . . ? C33 C36 2.7574(18) . . ? C33 S4 2.7348(14) . . ? C34 C342 2.489(2) . . ? C34 C343 2.505(2) . . ? C34 C344 2.537(2) . . ? C34 C36 2.4306(19) . . ? C34 H33 2.027(16) . . ? C34 H342c 2.65(2) . . ? C34 H35 2.029(16) . . ? C341 C35 2.572(2) . . ? C341 H33 2.650(16) . . ? C341 H342a 2.07(3) . . ? C341 H342b 2.10(2) . . ? C341 H342c 2.11(2) . . ? C341 H343a 2.10(2) . . ? C341 H343b 2.08(2) . . ? C341 H343c 2.15(2) . . ? C341 H344a 2.12(2) . . ? C341 H344b 2.15(2) . . ? C341 H344c 2.10(2) . . ? C342 C343 2.519(3) . . ? C342 C344 2.502(3) . . ? C343 C344 2.491(3) . . ? C343 H342b 2.67(2) . . ? C343 H344a 2.69(2) . . ? C343 H344c 2.63(2) . . ? C344 C35 2.880(2) . . ? C344 H342a 2.63(2) . . ? C344 H343a 2.66(2) . . ? C344 H343b 2.69(2) . . ? C344 H35 2.510(17) . . ? C35 S3 2.7504(14) . . ? C36 H31 2.37(2) . . ? C36 H35 2.018(17) . . ? S3 H23 2.798(16) . . ? S3 H31 2.58(2) . . ? O41 C42 2.3976(16) . . ? O41 C46 2.3865(15) . . ? O41 S4 3.0061(10) . . ? O41 N0 2.7456(15) . . ? O41 H0 1.806(18) . . ? C41 C43 2.4312(18) . . ? C41 C44 2.8485(18) . . ? C41 C45 2.4321(18) . . ? C41 S4 2.7702(13) . . ? C41 H41 1.97(3) . . ? C42 C44 2.4432(19) . . ? C42 C45 2.7751(19) . . ? C42 C46 2.4125(18) . . ? C42 H41 2.59(3) . . ? C42 H43 1.983(17) . . ? C43 C441 2.566(2) . . ? C43 C444 2.935(4) . . ? C43 C444' 2.888(6) . . ? C43 C45 2.381(2) . . ? C43 C46 2.7693(18) . . ? C43 H444'c 2.5811(14) . . ? C44 C442 2.502(3) . . ? C44 C443 2.565(3) . . ? C44 C444 2.527(4) . . ? C44 C442' 2.551(5) . . ? C44 C443' 2.441(5) . . ? C44 C444' 2.472(6) . . ? C44 C46 2.4378(18) . . ? C44 H43 2.025(18) . . ? C44 H443'b 2.6215(13) . . ? C44 H443'c 2.6491(14) . . ? C44 H444'b 2.6432(13) . . ? C44 H444'c 2.6310(13) . . ? C44 H45 2.078(17) . . ? C441 C45 2.545(2) . . ? C441 H442a 2.11(4) . . ? C441 H442b 2.02(3) . . ? C441 H442c 2.25(4) . . ? C441 H443a 2.21(3) . . ? C441 H443b 2.28(3) . . ? C441 H443c 2.14(4) . . ? C441 H444a 2.00(4) . . ? C441 H444b 2.12(3) . . ? C441 H444c 1.91(4) . . ? C441 H442'a 2.2258(17) . . ? C441 H442'b 2.226(2) . . ? C441 H442'c 2.2255(19) . . ? C441 H443'a 1.8539(17) . . ? C441 H443'b 1.8536(17) . . ? C441 H443'c 1.854(2) . . ? C441 H444'a 2.0845(16) . . ? C441 H444'b 2.0849(17) . . ? C441 H444'c 2.0845(17) . . ? C442 C443 2.497(5) . . ? C442 C444 2.494(5) . . ? C442 C444' 2.917(6) . . ? C442 H443a 2.68(3) . . ? C442 H444a 2.65(3) . . ? C442 H444c 2.67(4) . . ? C442 H442'a 1.811(3) . . ? C442 H442'b 2.473(4) . . ? C442 H442'c 1.507(4) . . ? C442 H443'a 1.672(3) . . ? C442 H443'c 2.289(3) . . ? C443 C444 2.470(6) . . ? C443 C444' 2.139(6) . . ? C443 H442a 2.69(4) . . ? C443 H444a 2.60(4) . . ? C443 H443'a 1.620(3) . . ? C443 H443'b 2.035(3) . . ? C443 H444'a 2.362(3) . . ? C443 H444'b 2.064(3) . . ? C444 C443' 2.415(7) . . ? C444 H43 2.634(18) . . ? C444 H442a 2.66(4) . . ? C444 H442b 2.65(3) . . ? C444 H443a 2.69(3) . . ? C444 H443c 2.66(4) . . ? C444 H442'a 1.980(5) . . ? C444 H442'b 1.850(6) . . ? C444 H442'c 2.690(5) . . ? C444 H443'a 2.452(4) . . ? C444 H444'b 1.743(6) . . ? C442' C443' 2.488(8) . . ? C442' C444' 2.486(7) . . ? C442' H442a 1.95(4) . . ? C442' H442c 2.57(4) . . ? C442' H444a 2.16(3) . . ? C442' H443'a 2.615(5) . . ? C442' H443'b 2.615(5) . . ? C442' H444'c 2.483(5) . . ? C443' C444' 2.468(7) . . ? C443' C45 2.865(5) . . ? C443' H442a 1.63(4) . . ? C443' H442b 2.31(4) . . ? C443' H442c 1.66(3) . . ? C443' H443b 1.51(3) . . ? C443' H443c 2.09(4) . . ? C443' H444a 2.50(4) . . ? C443' H442'a 2.671(6) . . ? C443' H444'a 2.632(5) . . ? C443' H45 2.555(17) . . ? C444' H43 2.658(19) . . ? C444' H443a 2.48(3) . . ? C444' H443c 2.07(4) . . ? C444' H444c 1.56(4) . . ? C444' H442'b 2.540(6) . . ? C444' H443'a 2.602(5) . . ? C45 S4 2.7477(13) . . ? C46 H45 2.046(17) . . ? N0 C012 2.534(2) . . ? N0 C022 2.500(2) . . ? N0 C032 2.547(2) . . ? N0 H011a 2.05(2) . . ? N0 H011b 2.03(2) . . ? N0 H021a 2.05(2) . . ? N0 H021b 2.04(2) . . ? N0 H031a 2.04(2) . . ? N0 H031b 2.018(17) . . ? C011 C021 2.494(2) . . ? C011 C031 2.482(3) . . ? C011 H0 2.073(18) . . ? C011 H012a 2.06(2) . . ? C011 H012b 2.18(2) . . ? C011 H012c 2.11(2) . . ? C011 H021a 2.633(19) . . ? C011 H021b 2.62(2) . . ? C011 H031a 2.52(2) . . ? C012 C021 2.925(2) . . ? C012 H011a 2.10(2) . . ? C012 H011b 2.07(2) . . ? C012 H021a 2.482(18) . . ? C021 C031 2.527(2) . . ? C021 C032 2.990(3) . . ? C021 H0 2.025(19) . . ? C021 H022a 2.07(2) . . ? C021 H022b 2.09(2) . . ? C021 H022c 2.103(18) . . ? C022 C031 2.989(3) . . ? C022 H342a 2.65(2) . '2 756' ? C022 H0 2.645(19) . . ? C022 H021a 2.123(19) . . ? C022 H021b 2.16(2) . . ? C031 H0 2.045(18) . . ? C031 H011a 2.66(2) . . ? C031 H011b 2.60(2) . . ? C031 H022b 2.66(2) . . ? C031 H032a 1.96(2) . . ? C031 H032b 2.10(2) . . ? C031 H032c 2.08(2) . . ? C032 H031a 2.08(2) . . ? C032 H031b 2.107(16) . . ? O0 C01 2.626(3) . . ? O0 C02 2.605(3) . . ? O0 H011b 2.40(2) . '4 464' ? O0 H032c 2.47(2) . '4 464' ? O0 H01a 2.66(3) . . ? S0 H01a 2.23(3) . . ? S0 H01b 2.20(3) . . ? S0 H01c 2.34(2) . . ? S0 H02a 2.35(3) . . ? S0 H02b 2.05(3) . . ? S0 H02c 2.34(2) . . ? S0' H01b 2.30(3) . . ? S0' H01c 2.32(2) . . ? S0' H02b 2.21(4) . . ? S0' H02c 2.26(3) . . ? C01 C02 2.673(3) . . ? H13 H142b 2.27(3) . . ? H142a H142b 1.61(3) . . ? H142a H142c 1.68(4) . . ? H142b H142c 1.78(4) . . ? H142c H143b 2.38(4) . . ? H143a H143b 1.62(3) . . ? H143a H143c 1.66(3) . . ? H143b H143c 1.67(3) . . ? H143b H15 2.34(3) . . ? H143c H144b 2.33(3) . . ? H143c H15 2.24(3) . . ? H144a H144b 1.64(3) . . ? H144a H144c 1.68(4) . . ? H144b H144c 1.60(4) . . ? H23 H244c 2.29(3) . . ? H242a H242b 1.57(3) . . ? H242a H242c 1.55(3) . . ? H242b H242c 1.54(3) . . ? H243a H243b 1.60(3) . . ? H243a H243c 1.54(3) . . ? H243a H244a 2.38(3) . . ? H243b H243c 1.68(3) . . ? H243b H25 2.29(3) . . ? H243c H25 2.35(3) . . ? H244a H244b 1.67(3) . . ? H244a H244c 1.61(3) . . ? H244b H244c 1.68(3) . . ? H33 H342b 2.39(3) . . ? H33 H343c 2.24(3) . . ? H342a H342b 1.60(3) . . ? H342a H342c 1.66(3) . . ? H342a H022b 2.22(3) . '2 746' ? H342b H342c 1.66(3) . . ? H342c H442a 2.30(4) . '2 756' ? H343a H343b 1.60(3) . . ? H343a H343c 1.68(3) . . ? H343b H343c 1.59(3) . . ? H344a H344b 1.65(3) . . ? H344a H344c 1.63(3) . . ? H344b H344c 1.74(3) . . ? H344b H35 2.26(3) . . ? H43 H444b 2.35(4) . . ? H43 H444'c 2.075(17) . . ? H442a H442b 1.57(5) . . ? H442a H442c 1.72(5) . . ? H442a H442'a 1.65(4) . . ? H442a H442'c 2.11(4) . . ? H442a H443'a 1.28(4) . . ? H442a H443'b 1.61(4) . . ? H442b H442c 1.73(5) . . ? H442b H442'a 1.47(3) . . ? H442b H442'b 1.92(4) . . ? H442b H443'b 2.04(4) . . ? H442c H442'c 2.23(4) . . ? H442c H443'a 2.14(3) . . ? H442c H443'c 2.30(3) . . ? H442c H45 2.36(4) . . ? H443a H443b 1.58(4) . . ? H443a H443c 1.59(5) . . ? H443a H443'a 1.21(3) . . ? H443a H443'b 2.27(3) . . ? H443a H443'c 1.22(3) . . ? H443a H444'a 2.30(3) . . ? H443b H443c 1.48(5) . . ? H443b H443'a 2.11(3) . . ? H443b H443'b 1.96(3) . . ? H443b H45 2.29(3) . . ? H443c H443'c 1.52(4) . . ? H443c H444'b 1.59(4) . . ? H444a H444b 1.79(5) . . ? H444a H444c 1.48(5) . . ? H444a H442'a 1.89(3) . . ? H444a H443'a 2.15(3) . . ? H444a H444'b 2.22(4) . . ? H444a H444'c 1.81(4) . . ? H444b H444c 1.53(5) . . ? H444b H444'a 1.34(3) . . ? H444b H444'b 1.17(4) . . ? H444c H442'a 1.72(4) . . ? H444c H442'b 1.14(4) . . ? H444c H442'c 2.37(4) . . ? H444c H444'a 1.80(4) . . ? H444c H444'c 1.20(4) . . ? H442'a H442'b 1.55133(13) . . ? H442'a H442'c 1.55138(11) . . ? H442'b H442'c 1.55136(10) . . ? H442'b H444'c 2.17306(16) . . ? H443'a H443'b 1.55128(10) . . ? H443'a H443'c 1.55128(15) . . ? H443'b H443'c 1.55130(12) . . ? H443'b H45 2.235(17) . . ? H444'a H444'b 1.55134(17) . . ? H444'a H444'c 1.55123(11) . . ? H444'b H444'c 1.55135(12) . . ? H0 H011a 2.30(3) . . ? H0 H021a 2.30(3) . . ? H0 H031a 2.39(3) . . ? H0 H031b 2.17(3) . . ? H011a H011b 1.62(3) . . ? H011a H012a 2.35(3) . . ? H011a H031a 2.29(3) . . ? H011b H012a 2.39(3) . . ? H011b H032c 2.27(3) . . ? H012a H012b 1.66(3) . . ? H012a H012c 1.60(3) . . ? H012b H012c 1.60(3) . . ? H012b H021a 2.14(3) . . ? H021a H021b 1.67(3) . . ? H021a H022a 2.39(3) . . ? H021b H032b 2.35(3) . . ? H022a H022b 1.71(3) . . ? H022a H022c 1.60(3) . . ? H022b H022c 1.70(3) . . ? H022b H031b 2.27(3) . . ? H022b H032b 2.33(3) . . ? H031a H031b 1.64(3) . . ? H031a H032a 2.26(3) . . ? H031a H032c 2.40(3) . . ? H031b H032a 2.30(3) . . ? H032a H032b 1.58(4) . . ? H032a H032c 1.61(4) . . ? H032b H032c 1.59(3) . . ? H01a H01b 1.47(4) . . ? H01a H01c 1.59(4) . . ? H01b H01c 1.61(4) . . ? H02a H02b 1.96(4) . . ? H02a H02c 1.72(4) . . ? H02b H02c 1.59(4) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 1936 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 22 _reflns_limit_k_min 0 _reflns_limit_k_max 24 _reflns_limit_l_min -33 _reflns_limit_l_max 32 _reflns_number_observed ? _reflns_d_resolution_high .635 _reflns_d_resolution_low 12.778 _diffrn_reflns_av_sigmaI/netI .068 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 150 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .064 _refine_ls_wR_factor_all .051 _refine_ls_goodness_of_fit_all 1.19 _refine_ls_shift/su_mean .004 #========================================================================== # Structure Factor lists should be submitted as separate files #========================================================================== #data_ # but for xtal use the refln data is needed in same block loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status _refln_F_meas_friedel _refln_F_sigma_friedel _refln_F_squared_meas_friedel _refln_F_squared_sigma_friedel #===END data_global _audit_creation_method Xtal3.6 _audit_creation_date 99-05-23 _audit_update_record ? #============================================================================== # (Publishing Staff Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 1. SUBMISSION DETAILS #---------------------- _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Department of Chemistry University of Western Australia Nedlands Western Australia 6907 Australia ; _publ_contact_author_email bws@crystal.uwa.edu.au _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 _publ_contact_letter ; ? #<< contact letter ; _publ_requested_journal 'Inorg.Chem.' _publ_requested_category ? _publ_section_title ; ? #<< paper title text ; _publ_section_title_footnote ; ? #<< paper footnote text ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Skelton, Brian W.' . ; Department of Chemistry, University of Western Australia, Nedlands, WA 6907 Australia. ; _publ_section_synopsis ; ? #<< synopsis if FI,CI,CM,CO papers ; _publ_section_abstract ; ? #<< abstract text ; _publ_section_comment ; ? #<< scientific commentary text ; _publ_section_exptl_prep ; ? #<< material & crystal preparation text ; _publ_section_exptl_refinement ; ? #<< crystallographic methods used ; _publ_section_acknowledgements ; ? #<< acknowledgements text ; _publ_section_references ; Sheldrick, G M. (1996). SADABS. Pogram for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_rbs4 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C193 H267 N11 O28 Rb4 S16' _chemical_formula_moiety ? _chemical_formula_weight 4044.24 _chemical_melting_point ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P_-1 _symmetry_space_group_name_Hall -p_1 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _cell_length_a 12.2410(10) _cell_length_b 21.684(2) _cell_length_c 21.685(3) _cell_angle_alpha 110.308(2) _cell_angle_beta 103.140(2) _cell_angle_gamma 93.445(2) _cell_volume 5195.6(10) _cell_formula_units_Z 1 _exptl_crystal_density_diffrn 1.293 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2 _cell_measurement_theta_max 29 _cell_measurement_temperature 153 _exptl_absorpt_coefficient_mu 1.162 _exptl_crystal_description rod _exptl_crystal_size_max .4 _exptl_crystal_size_mid .12 _exptl_crystal_size_min .1 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .639 _exptl_absorpt_correction_T_max .928 _diffrn_reflns_number 61872 _reflns_number_total 25767 _reflns_Friedel_coverage 0 _reflns_number_gt 12067 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 29.41 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .072 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 28 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .081 _refine_ls_wR_factor_ref .082 _refine_ls_goodness_of_fit_ref 1.516 _refine_ls_number_reflns 12067 _refine_ls_number_parameters 1230 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .049 _refine_diff_density_min -1.121 _refine_diff_density_max 1.115 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction xtal _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 193 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 267 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 11 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 28 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' Rb ? 0 4 -1.044 2.973 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 16 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Rb1 .55269(9) .35460(4) .36474(4) .0666(4) Uani ? ? 1.00000 ? ? Rb2 .38913(15) .51737(7) .42266(7) .0546(7) Uani ? ? .50000 ? ? Rb3 .30899(11) .49828(6) .41969(6) .0336(5) Uani ? ? .50000 ? ? O111 .5321(4) .2143(2) .3281(2) .047(2) Uani ? ? 1.00000 ? ? C111 .4461(6) .1669(3) .3176(3) .042(3) Uani ? ? 1.00000 ? ? C112 .3330(6) .1756(3) .2947(3) .042(3) Uani ? ? 1.00000 ? ? C113 .2449(6) .1272(4) .2865(3) .046(3) Uani ? ? 1.00000 ? ? C114 .2619(6) .0696(4) .2992(3) .042(3) Uani ? ? 1.00000 ? ? C1141 .1603(6) .0192(4) .2899(3) .050(4) Uani ? ? 1.00000 ? ? C1142 .0935(7) -.0094(5) .2144(4) .067(4) Uani ? ? 1.00000 ? ? C1143 .0819(7) .0542(4) .3328(4) .071(5) Uani ? ? 1.00000 ? ? C1144 .1962(7) -.0381(4) .3109(4) .070(5) Uani ? ? 1.00000 ? ? C115 .3736(6) .0609(3) .3206(3) .040(3) Uani ? ? 1.00000 ? ? C116 .4643(6) .1085(3) .3308(3) .039(3) Uani ? ? 1.00000 ? ? S11 .60529(15) .10028(9) .36954(7) .0380(8) Uani ? ? 1.00000 ? ? O121 .4965(4) .2691(2) .2201(2) .051(2) Uani ? ? 1.00000 ? ? C121 .3975(6) .2378(3) .1724(3) .044(3) Uani ? ? 1.00000 ? ? C122 .3900(6) .2187(3) .1024(3) .040(3) Uani ? ? 1.00000 ? ? C123 .2868(6) .1901(3) .0546(3) .039(3) Uani ? ? 1.00000 ? ? C124 .1858(6) .1791(3) .0723(3) .040(3) Uani ? ? 1.00000 ? ? C1241 .0751(6) .1504(4) .0173(3) .048(3) Uani ? ? 1.00000 ? ? C1242 .0505(7) .1944(4) -.0247(4) .063(4) Uani ? ? 1.00000 ? ? C1243 .0797(7) .0802(4) -.0305(4) .060(4) Uani ? ? 1.00000 ? ? C1244 -.0265(7) .1471(5) .0479(4) .068(4) Uani ? ? 1.00000 ? ? C125 .1953(6) .1964(4) .1419(3) .046(3) Uani ? ? 1.00000 ? ? C126 .2986(6) .2248(4) .1906(3) .046(3) Uani ? ? 1.00000 ? ? S12 .30032(18) .24855(10) .27912(8) .0520(9) Uani ? ? 1.00000 ? ? O131 .6646(4) .2065(2) .1877(2) .041(2) Uani ? ? 1.00000 ? ? C131 .6605(6) .1649(3) .1243(3) .037(3) Uani ? ? 1.00000 ? ? C132 .7289(5) .1149(3) .1124(3) .034(3) Uani ? ? 1.00000 ? ? C133 .7185(6) .0704(3) .0455(3) .036(3) Uani ? ? 1.00000 ? ? C134 .6439(5) .0738(3) -.0107(3) .032(3) Uani ? ? 1.00000 ? ? C1341 .6300(6) .0260(3) -.0845(3) .037(3) Uani ? ? 1.00000 ? ? C1342 .6492(7) .0663(4) -.1287(4) .062(4) Uani ? ? 1.00000 ? ? C1343 .7166(8) -.0219(4) -.0885(4) .066(4) Uani ? ? 1.00000 ? ? C1344 .5124(7) -.0135(4) -.1130(4) .067(4) Uani ? ? 1.00000 ? ? C135 .5790(5) .1259(3) .0016(3) .035(3) Uani ? ? 1.00000 ? ? C136 .5856(6) .1702(3) .0669(3) .036(3) Uani ? ? 1.00000 ? ? S13 .50972(16) .23918(9) .07517(8) .0435(8) Uani ? ? 1.00000 ? ? O141 .6953(4) .1630(2) .2808(2) .039(2) Uani ? ? 1.00000 ? ? C141 .7094(5) .1000(3) .2675(3) .030(3) Uani ? ? 1.00000 ? ? C142 .6650(5) .0622(3) .3004(3) .033(3) Uani ? ? 1.00000 ? ? C143 .6745(5) -.0049(3) .2836(3) .034(3) Uani ? ? 1.00000 ? ? C144 .7274(5) -.0389(3) .2337(3) .035(3) Uani ? ? 1.00000 ? ? C1441 .7333(5) -.1127(3) .2152(3) .036(3) Uani ? ? 1.00000 ? ? C1442 .8165(9) -.1222(4) .2739(5) .098(6) Uani ? ? 1.00000 ? ? C1443 .7689(12) -.1426(4) .1512(5) .124(7) Uani ? ? 1.00000 ? ? C1444 .6184(8) -.1505(4) .2056(5) .079(5) Uani ? ? 1.00000 ? ? C145 .7734(5) -.0010(3) .2026(3) .033(3) Uani ? ? 1.00000 ? ? C146 .7667(5) .0661(3) .2191(3) .037(3) Uani ? ? 1.00000 ? ? S14 .83716(15) .10995(9) .17967(8) .0400(8) Uani ? ? 1.00000 ? ? O211 .0812(4) .5255(2) .2441(2) .050(2) Uani ? ? 1.00000 ? ? C211 -.0072(6) .5406(3) .2067(3) .043(3) Uani ? ? 1.00000 ? ? C212 -.0961(6) .5686(4) .2335(3) .052(4) Uani ? ? 1.00000 ? ? C213 -.1859(6) .5855(4) .1948(3) .053(4) Uani ? ? 1.00000 ? ? C214 -.1940(6) .5782(3) .1269(3) .051(4) Uani ? ? 1.00000 ? ? C2141 -.2920(8) .5995(4) .0867(4) .080(5) Uani ? ? 1.00000 ? ? C2142 -.2863(15) .6751(8) .1321(9) .070(5) Uiso ? ? .50000 ? ? C2143 -.4138(11) .5581(6) .0876(6) .035(3) Uiso ? ? .50000 ? ? C2144 -.3087(12) .5733(7) .0129(7) .043(3) Uiso ? ? .50000 ? ? C2142' -.3261(15) .6623(9) .1184(9) .074(5) Uiso ? ? .50000 ? ? C2143' -.383(5) .561(3) .067(3) .32(3) Uiso ? ? .50000 ? ? C2144' -.244(2) .6225(13) .0323(13) .131(9) Uiso ? ? .50000 ? ? C215 -.1103(7) .5482(3) .0996(3) .049(3) Uani ? ? 1.00000 ? ? C216 -.0203(6) .5297(3) .1370(3) .040(3) Uani ? ? 1.00000 ? ? S21 .07917(17) .48769(8) .09524(8) .0441(8) Uani ? ? 1.00000 ? ? O221 .1464(5) .5711(2) .3781(2) .060(3) Uani ? ? 1.00000 ? ? C221 .1165(6) .6331(3) .3984(3) .045(3) Uani ? ? 1.00000 ? ? C222 .1954(6) .6873(3) .4476(3) .041(3) Uani ? ? 1.00000 ? ? C223 .1651(6) .7500(3) .4676(3) .045(3) Uani ? ? 1.00000 ? ? C224 .0578(6) .7621(4) .4399(3) .051(4) Uani ? ? 1.00000 ? ? C2241 .0324(7) .8349(4) .4593(4) .063(4) Uani ? ? 1.00000 ? ? C2242 .0451(13) .8603(8) .4068(8) .060(4) Uiso ? ? .50000 ? ? C2243 .0562(16) .8631(9) .5313(9) .081(5) Uiso ? ? .50000 ? ? C2244 -.088(2) .8329(12) .4216(13) .124(8) Uiso ? ? .50000 ? ? C2242' .118(2) .8714(13) .4350(13) .128(9) Uiso ? ? .50000 ? ? C2243' .1060(12) .8865(7) .5310(7) .045(4) Uiso ? ? .50000 ? ? C2244' -.0952(15) .8408(9) .4695(9) .073(5) Uiso ? ? .50000 ? ? C225 -.0187(6) .7086(4) .3931(3) .054(4) Uani ? ? 1.00000 ? ? C226 .0081(6) .6444(4) .3727(3) .053(4) Uani ? ? 1.00000 ? ? S22 -.1006(2) .57579(12) .31769(10) .0734(12) Uani ? ? 1.00000 ? ? O231 .3839(4) .5939(2) .3497(2) .051(2) Uani ? ? 1.00000 ? ? C231 .4190(6) .6589(3) .3682(3) .043(3) Uani ? ? 1.00000 ? ? C232 .4713(6) .6849(4) .3298(3) .047(3) Uani ? ? 1.00000 ? ? C233 .5059(6) .7523(4) .3502(3) .047(3) Uani ? ? 1.00000 ? ? C234 .4924(6) .7978(3) .4106(3) .046(3) Uani ? ? 1.00000 ? ? C2341 .5285(7) .8724(4) .4337(3) .064(4) Uani ? ? 1.00000 ? ? C2342 .5813(18) .9095(11) .5033(11) .101(7) Uiso ? ? .50000 ? ? C2343 .5233(16) .8997(9) .3791(9) .083(6) Uiso ? ? .50000 ? ? C2344 .4162(10) .9055(5) .4452(5) .024(3) Uiso ? ? .50000 ? ? C2342' .6228(11) .8919(6) .5002(6) .037(3) Uiso ? ? .50000 ? ? C2343' .5839(13) .8874(8) .3858(8) .058(4) Uiso ? ? .50000 ? ? C2344' .437(5) .907(3) .446(3) .34(3) Uiso ? ? .50000 ? ? C235 .4436(6) .7717(4) .4504(3) .047(3) Uani ? ? 1.00000 ? ? C236 .4070(6) .7045(4) .4302(3) .046(3) Uani ? ? 1.00000 ? ? S23 .33597(18) .67624(9) .48187(8) .0494(9) Uani ? ? 1.00000 ? ? O241 .2745(4) .5399(2) .2228(2) .048(2) Uani ? ? 1.00000 ? ? C241 .2804(6) .5682(3) .1773(3) .040(3) Uani ? ? 1.00000 ? ? C242 .1921(6) .5541(3) .1179(3) .041(3) Uani ? ? 1.00000 ? ? C243 .1945(6) .5880(3) .0744(3) .040(3) Uani ? ? 1.00000 ? ? C244 .2829(6) .6376(3) .0865(3) .037(3) Uani ? ? 1.00000 ? ? C2441 .2828(6) .6747(3) .0374(3) .039(3) Uani ? ? 1.00000 ? ? C2442 .3093(8) .6282(4) -.0271(4) .064(4) Uani ? ? 1.00000 ? ? C2443 .3692(8) .7373(4) .0685(4) .067(4) Uani ? ? 1.00000 ? ? C2444 .1658(7) .6930(5) .0169(4) .072(5) Uani ? ? 1.00000 ? ? C245 .3741(6) .6498(3) .1438(3) .040(3) Uani ? ? 1.00000 ? ? C246 .3740(6) .6165(3) .1880(3) .041(3) Uani ? ? 1.00000 ? ? S24 .49997(17) .62898(10) .25405(8) .0525(9) Uani ? ? 1.00000 ? ? O10 .2360(16) .8153(5) .1991(8) .318(14) Uani ? ? 1.00000 ? ? C10 .2494(14) .7890(5) .2351(6) .149(9) Uani ? ? 1.00000 ? ? N10 .1478(6) .7496(3) .2344(3) .061(3) Uani ? ? 1.00000 ? ? C101 .1729(9) .7144(5) .2792(5) .085(5) Uani ? ? 1.00000 ? ? C102 .0362(11) .7402(9) .1914(6) .176(10) Uani ? ? 1.00000 ? ? O20 .7775(6) .3474(4) .3568(5) .179(6) Uani ? ? 1.00000 ? ? C20 .8327(14) .2973(8) .3754(8) .061(4) Uiso ? ? .50000 ? ? N20 .9140(11) .2767(7) .3449(7) .069(4) Uiso ? ? .50000 ? ? C201 .9700(15) .2255(10) .3597(11) .092(12) Uani ? ? .50000 ? ? C202 .916(3) .2959(15) .2803(11) .21(2) Uani ? ? .50000 ? ? C20' .847(2) .3155(13) .3370(14) .139(9) Uiso ? ? .50000 ? ? N20' .979(2) .3137(8) .3910(8) .154(13) Uani ? ? .50000 ? ? C201' 1.020(2) .2581(12) .3540(12) .118(8) Uiso ? ? .50000 ? ? C202' .9914(18) .3539(10) .4477(9) .090(11) Uani ? ? .50000 ? ? O30 .5700(14) .4713(5) .3389(5) .104(8) Uani ? ? .50000 ? ? C30 .538(2) .4725(8) .2807(8) .094(11) Uani ? ? .50000 ? ? N30 .5679(13) .4402(5) .2265(5) .062(7) Uani ? ? .50000 ? ? C301 .6855(19) .4093(10) .2366(9) .097(12) Uani ? ? .50000 ? ? C302 .5244(17) .4451(10) .1614(10) .094(6) Uiso ? ? .50000 ? ? O30' .4346(12) .4397(5) .3172(5) .081(6) Uani ? ? .50000 ? ? C30' .3859(15) .4219(9) .2564(9) .075(5) Uiso ? ? .50000 ? ? N30' .4525(17) .4265(10) .2093(10) .129(7) Uiso ? ? .50000 ? ? C301' .365(3) .4040(16) .1398(16) .176(12) Uiso ? ? .50000 ? ? C302' .609(3) .4472(17) .2277(17) .186(13) Uiso ? ? .50000 ? ? O40 .3085(13) .4059(6) .3037(6) .108(8) Uani ? ? .50000 ? ? C40 .1976(16) .3911(8) .2682(9) .077(9) Uani ? ? .50000 ? ? N40 .1741(12) .3704(6) .2021(6) .066(7) Uani ? ? .50000 ? ? C401 .2644(15) .3711(9) .1626(9) .078(5) Uiso ? ? .50000 ? ? C402 .0599(17) .3543(8) .1658(9) .081(10) Uani ? ? .50000 ? ? O40' .1290(17) .4033(10) .3254(10) .182(8) Uiso ? ? .50000 ? ? C40' .030(2) .4099(15) .3013(14) .211(15) Uiso ? ? .50000 ? ? N40' -.0350(14) .3691(11) .2338(9) .196(11) Uiso ? ? .50000 ? ? C401' -.159(2) .3751(15) .2161(14) .192(14) Uiso ? ? .50000 ? ? C402' .005(3) .322(2) .1927(18) .30(2) Uiso ? ? .50000 ? ? O50 .5574(6) .5930(3) .5228(3) .087(4) Uani ? ? 1.00000 ? ? C50 .6254(14) .6596(9) .5372(7) .067(9) Uani ? ? .50000 ? ? N50 .6801(10) .6720(6) .4975(5) .045(5) Uani ? ? .50000 ? ? C501 .728(2) .7449(12) .5135(12) .117(15) Uani ? ? .50000 ? ? C502 .706(2) .6280(17) .4379(14) .17(2) Uani ? ? .50000 ? ? C50' .5873(11) .5913(6) .4740(6) .034(6) Uani ? ? .50000 ? ? N50' .6553(10) .6380(5) .4786(5) .042(5) Uani ? ? .50000 ? ? C501' .6789(14) .7012(9) .5422(8) .075(9) Uani ? ? .50000 ? ? C502' .7057(11) .6447(8) .4310(7) .055(7) Uani ? ? .50000 ? ? O60 .2779(10) .5237(6) .5277(6) .083(4) Uiso ? ? .50000 ? ? C60 .1987(14) .5099(8) .5421(8) .063(4) Uiso ? ? .50000 ? ? N60 .1057(13) .4656(8) .4981(8) .090(5) Uiso ? ? .50000 ? ? C601 .105(2) .4253(17) .4171(13) .19(2) Uani ? ? .50000 ? ? C602 .0075(18) .4554(19) .5274(16) .19(2) Uani ? ? .50000 ? ? O60' .2526(11) .5334(6) .5481(6) .091(4) Uiso ? ? .50000 ? ? H113 .16677 .13417 .27150 .05100 Uiso ? ? 1.00000 ? ? H1142a .03024 -.04013 .20510 .10600 Uiso ? ? 1.00000 ? ? H1142b .14225 -.02894 .18576 .10600 Uiso ? ? 1.00000 ? ? H1142c .06830 .02738 .20060 .10600 Uiso ? ? 1.00000 ? ? H1143a .01841 .02311 .32840 .10300 Uiso ? ? 1.00000 ? ? H1143b .05387 .08863 .31926 .10300 Uiso ? ? 1.00000 ? ? H1143c .12230 .07337 .38050 .10300 Uiso ? ? 1.00000 ? ? H1144a .13355 -.06939 .30532 .10000 Uiso ? ? 1.00000 ? ? H1144b .23986 -.02208 .35827 .10000 Uiso ? ? 1.00000 ? ? H1144c .24533 -.06198 .28450 .10000 Uiso ? ? 1.00000 ? ? H115 .38938 .02063 .32910 .04700 Uiso ? ? 1.00000 ? ? H123 .28409 .17813 .00653 .04500 Uiso ? ? 1.00000 ? ? H1242a -.01789 .17874 -.05758 .09100 Uiso ? ? 1.00000 ? ? H1242b .11167 .19892 -.04390 .09100 Uiso ? ? 1.00000 ? ? H1242c .04724 .23938 .00679 .09100 Uiso ? ? 1.00000 ? ? H1243a .01074 .06125 -.06520 .08800 Uiso ? ? 1.00000 ? ? H1243b .09423 .05094 -.00531 .08800 Uiso ? ? 1.00000 ? ? H1243c .14054 .07997 -.05207 .08800 Uiso ? ? 1.00000 ? ? H1244a -.09497 .12899 .01274 .10000 Uiso ? ? 1.00000 ? ? H1244b -.03261 .19027 .07721 .10000 Uiso ? ? 1.00000 ? ? H1244c -.01510 .11911 .07415 .10000 Uiso ? ? 1.00000 ? ? H125 .12552 .18863 .15593 .06100 Uiso ? ? 1.00000 ? ? H133 .76719 .03521 .03826 .04600 Uiso ? ? 1.00000 ? ? H1342a .64068 .03717 -.17521 .09700 Uiso ? ? 1.00000 ? ? H1342b .72445 .09066 -.11151 .09700 Uiso ? ? 1.00000 ? ? H1342c .59652 .09694 -.12896 .09700 Uiso ? ? 1.00000 ? ? H1343a .70642 -.05227 -.13433 .10500 Uiso ? ? 1.00000 ? ? H1343b .70761 -.04885 -.06150 .10500 Uiso ? ? 1.00000 ? ? H1343c .79128 .00141 -.07129 .10500 Uiso ? ? 1.00000 ? ? H1344a .49894 -.04406 -.15828 .09500 Uiso ? ? 1.00000 ? ? H1344b .45427 .01522 -.11171 .09500 Uiso ? ? 1.00000 ? ? H1344c .49778 -.03917 -.08535 .09500 Uiso ? ? 1.00000 ? ? H135 .52652 .13063 -.03653 .04100 Uiso ? ? 1.00000 ? ? H143 .64196 -.02977 .30741 .04200 Uiso ? ? 1.00000 ? ? H1442a .81977 -.16893 .26580 .13200 Uiso ? ? 1.00000 ? ? H1442b .78755 -.10643 .31581 .13200 Uiso ? ? 1.00000 ? ? H1442c .88848 -.09935 .28531 .13200 Uiso ? ? 1.00000 ? ? H1443a .76860 -.18943 .13749 .16800 Uiso ? ? 1.00000 ? ? H1443b .83879 -.12149 .15226 .16800 Uiso ? ? 1.00000 ? ? H1443c .71183 -.13755 .11196 .16800 Uiso ? ? 1.00000 ? ? H1444a .62110 -.19690 .19346 .10800 Uiso ? ? 1.00000 ? ? H1444b .56256 -.14450 .16974 .10800 Uiso ? ? 1.00000 ? ? H1444c .59426 -.13443 .24640 .10800 Uiso ? ? 1.00000 ? ? H145 .81006 -.02333 .16738 .03800 Uiso ? ? 1.00000 ? ? H213 -.24853 .60399 .21492 .06500 Uiso ? ? 1.00000 ? ? H2142a -.29580 .67937 .17574 .09600 Uiso ? ? .50000 ? ? H2142b -.21610 .70001 .13762 .09600 Uiso ? ? .50000 ? ? H2142c -.34769 .68857 .10715 .09600 Uiso ? ? .50000 ? ? H2143a -.41329 .51111 .06612 .18000 Uiso ? ? .50000 ? ? H2143b -.41742 .56779 .13270 .18000 Uiso ? ? .50000 ? ? H2143c -.47370 .57136 .06223 .18000 Uiso ? ? .50000 ? ? H2144a -.24167 .58695 .00360 .07500 Uiso ? ? .50000 ? ? H2144b -.32256 .52606 -.00238 .07500 Uiso ? ? .50000 ? ? H2144c -.37058 .58697 -.01199 .07500 Uiso ? ? .50000 ? ? H2142'a -.34620 .66074 .15784 .10400 Uiso ? ? .50000 ? ? H2142'b -.26204 .69518 .13172 .10400 Uiso ? ? .50000 ? ? H2142'c -.38758 .67572 .09338 .10400 Uiso ? ? .50000 ? ? H2143'a -.34771 .52642 .02244 .07300 Uiso ? ? .50000 ? ? H2143'b -.39992 .54573 .08415 .07300 Uiso ? ? .50000 ? ? H2143'c -.43269 .57556 .02945 .07300 Uiso ? ? .50000 ? ? H2144'a -.18312 .65913 .05520 .11500 Uiso ? ? .50000 ? ? H2144'b -.21860 .58704 .00181 .11500 Uiso ? ? .50000 ? ? H2144'c -.30542 .63699 .00675 .11500 Uiso ? ? .50000 ? ? H215 -.11799 .53972 .05185 .05900 Uiso ? ? 1.00000 ? ? H223 .22187 .78705 .50338 .05700 Uiso ? ? 1.00000 ? ? H2242a .11397 .86057 .40034 .12000 Uiso ? ? .50000 ? ? H2242b -.01366 .83368 .36475 .12000 Uiso ? ? .50000 ? ? H2242c .02324 .90550 .41816 .12000 Uiso ? ? .50000 ? ? H2243a .02309 .84358 .55296 .10400 Uiso ? ? .50000 ? ? H2243b .14379 .86782 .55122 .10400 Uiso ? ? .50000 ? ? H2243c .04874 .91164 .54611 .10400 Uiso ? ? .50000 ? ? H2244a -.11144 .81137 .37546 .16000 Uiso ? ? .50000 ? ? H2244b -.14454 .80684 .43887 .16000 Uiso ? ? .50000 ? ? H2244c -.11417 .87610 .43546 .16000 Uiso ? ? .50000 ? ? H2242'a .18562 .86826 .44235 .16000 Uiso ? ? .50000 ? ? H2242'b .08605 .84602 .37675 .16000 Uiso ? ? .50000 ? ? H2242'c .09104 .91296 .43678 .16000 Uiso ? ? .50000 ? ? H2243'a .09783 .87176 .56688 .09000 Uiso ? ? .50000 ? ? H2243'b .18627 .88837 .53163 .09000 Uiso ? ? .50000 ? ? H2243'c .09283 .93178 .54457 .09000 Uiso ? ? .50000 ? ? H2244'a -.15150 .81228 .42940 .10500 Uiso ? ? .50000 ? ? H2244'b -.10348 .82452 .50600 .10500 Uiso ? ? .50000 ? ? H2244'c -.11399 .88412 .48253 .10500 Uiso ? ? .50000 ? ? H225 -.09662 .71425 .37291 .06800 Uiso ? ? 1.00000 ? ? H233 .54091 .76860 .32090 .06000 Uiso ? ? 1.00000 ? ? H2342a .53686 .90275 .53136 .12300 Uiso ? ? .50000 ? ? H2342b .65290 .88999 .51589 .12300 Uiso ? ? .50000 ? ? H2342c .60962 .95574 .52007 .12300 Uiso ? ? .50000 ? ? H2343a .57912 .87620 .35257 .10200 Uiso ? ? .50000 ? ? H2343b .45413 .88756 .34824 .10200 Uiso ? ? .50000 ? ? H2343c .55194 .94493 .39184 .10200 Uiso ? ? .50000 ? ? H2344a .34692 .88829 .40354 .11900 Uiso ? ? .50000 ? ? H2344b .37982 .89372 .47888 .11900 Uiso ? ? .50000 ? ? H2344c .42816 .95108 .45956 .11900 Uiso ? ? .50000 ? ? H2342'a .59850 .88119 .53486 .05700 Uiso ? ? .50000 ? ? H2342'b .68764 .86797 .49295 .05700 Uiso ? ? .50000 ? ? H2342'c .64903 .93793 .51589 .05700 Uiso ? ? .50000 ? ? H2343'a .65296 .86468 .38332 .09300 Uiso ? ? .50000 ? ? H2343'b .53731 .87073 .34003 .09300 Uiso ? ? .50000 ? ? H2343'c .61114 .93325 .39881 .09300 Uiso ? ? .50000 ? ? H2344'a .36867 .89302 .40466 .12500 Uiso ? ? .50000 ? ? H2344'b .40134 .89848 .48001 .12500 Uiso ? ? .50000 ? ? H2344'c .45065 .95454 .46031 .12500 Uiso ? ? .50000 ? ? H235 .43116 .80101 .49382 .05600 Uiso ? ? 1.00000 ? ? H243 .13350 .57531 .03379 .05200 Uiso ? ? 1.00000 ? ? H2442a .30797 .64969 -.05964 .08900 Uiso ? ? 1.00000 ? ? H2442b .25528 .58802 -.04979 .08900 Uiso ? ? 1.00000 ? ? H2442c .38321 .61599 -.01686 .08900 Uiso ? ? 1.00000 ? ? H2443a .36968 .76030 .03717 .10400 Uiso ? ? 1.00000 ? ? H2443b .44696 .72693 .07943 .10400 Uiso ? ? 1.00000 ? ? H2443c .35952 .76844 .10949 .10400 Uiso ? ? 1.00000 ? ? H2444a .16201 .71515 -.01364 .10300 Uiso ? ? 1.00000 ? ? H2444b .14470 .72103 .05677 .10300 Uiso ? ? 1.00000 ? ? H2444c .10814 .65345 -.00434 .10300 Uiso ? ? 1.00000 ? ? H245 .43947 .68341 .15397 .05000 Uiso ? ? 1.00000 ? ? H10 .32159 .78852 .26753 .22500 Uiso ? ? 1.00000 ? ? H101a .25365 .71670 .29167 .11900 Uiso ? ? 1.00000 ? ? H101b .14169 .66732 .25286 .11900 Uiso ? ? 1.00000 ? ? H101c .14718 .73136 .31948 .11900 Uiso ? ? 1.00000 ? ? H102a -.00481 .76361 .22367 .24400 Uiso ? ? 1.00000 ? ? H102b .01038 .69216 .18114 .24400 Uiso ? ? 1.00000 ? ? H102c .03065 .75499 .15615 .24400 Uiso ? ? 1.00000 ? ? H20 .80351 .28070 .40121 .42000 Uiso ? ? .50000 ? ? H201a .94310 .18700 .31914 .15100 Uiso ? ? .50000 ? ? H201b .95111 .22051 .39624 .15100 Uiso ? ? .50000 ? ? H201c 1.05206 .23556 .36829 .15100 Uiso ? ? .50000 ? ? H202a .97521 .26205 .26040 .18000 Uiso ? ? .50000 ? ? H202b .95330 .33462 .29232 .18000 Uiso ? ? .50000 ? ? H202c .85240 .27839 .25056 .18000 Uiso ? ? .50000 ? ? H20' .83726 .28625 .28325 .42000 Uiso ? ? .50000 ? ? H201'a 1.02548 .25518 .31447 .20100 Uiso ? ? .50000 ? ? H201'b 1.08639 .24468 .38077 .20100 Uiso ? ? .50000 ? ? H201'c .95912 .21588 .34616 .20100 Uiso ? ? .50000 ? ? H202'a 1.00371 .34401 .49002 .12900 Uiso ? ? .50000 ? ? H202'b .95699 .39394 .45774 .12900 Uiso ? ? .50000 ? ? H202'c 1.06952 .36946 .44810 .12900 Uiso ? ? .50000 ? ? H30 .48906 .50275 .27208 .11500 Uiso ? ? .50000 ? ? H301a .73304 .43731 .28017 .13900 Uiso ? ? .50000 ? ? H301b .66224 .36729 .23844 .13900 Uiso ? ? .50000 ? ? H301c .73373 .40106 .20310 .13900 Uiso ? ? .50000 ? ? H302a .46009 .46833 .15299 .18600 Uiso ? ? .50000 ? ? H302b .58390 .47094 .15147 .18600 Uiso ? ? .50000 ? ? H302c .50602 .40322 .12690 .18600 Uiso ? ? .50000 ? ? H30' .30583 .40774 .23924 .11700 Uiso ? ? .50000 ? ? H301'a .37257 .36834 .10330 .38900 Uiso ? ? .50000 ? ? H301'b .29488 .39320 .14872 .38900 Uiso ? ? .50000 ? ? H301'c .36181 .44144 .12689 .38900 Uiso ? ? .50000 ? ? H302'a .63493 .48338 .24053 .40800 Uiso ? ? .50000 ? ? H302'b .62159 .42170 .17443 .40800 Uiso ? ? .50000 ? ? H302'c .65541 .41426 .24555 .40800 Uiso ? ? .50000 ? ? H40 .13562 .39387 .29136 .11300 Uiso ? ? .50000 ? ? H401a .29352 .33004 .16632 .11600 Uiso ? ? .50000 ? ? H401b .31980 .40691 .20188 .11600 Uiso ? ? .50000 ? ? H401c .25105 .37469 .12459 .11600 Uiso ? ? .50000 ? ? H402a .05379 .33709 .11764 .10100 Uiso ? ? .50000 ? ? H402b .02749 .39576 .17511 .10100 Uiso ? ? .50000 ? ? H402c .01424 .32414 .17616 .10000 Uiso ? ? .50000 ? ? H40' -.01906 .43854 .28235 .39200 Uiso ? ? .50000 ? ? H401'a -.20271 .37036 .24335 .41300 Uiso ? ? .50000 ? ? H401'b -.20790 .34062 .16636 .41300 Uiso ? ? .50000 ? ? H401'c -.15805 .40810 .20376 .41300 Uiso ? ? .50000 ? ? H402'a -.00696 .27264 .16039 .44400 Uiso ? ? .50000 ? ? H402'b .06029 .33688 .18829 .44400 Uiso ? ? .50000 ? ? H402'c .02643 .30067 .23311 .44400 Uiso ? ? .50000 ? ? H50 .63975 .70172 .58124 .09800 Uiso ? ? .50000 ? ? H501a .71615 .77363 .55942 .15000 Uiso ? ? .50000 ? ? H501b .69033 .76435 .48277 .15000 Uiso ? ? .50000 ? ? H501c .80843 .75479 .52001 .15000 Uiso ? ? .50000 ? ? H502a .68320 .58059 .43159 .10800 Uiso ? ? .50000 ? ? H502b .65300 .63020 .39559 .10800 Uiso ? ? .50000 ? ? H502c .77789 .63256 .43356 .10800 Uiso ? ? .50000 ? ? H50' .56277 .55335 .43108 .06900 Uiso ? ? .50000 ? ? H501'a .65302 .70724 .58076 .10800 Uiso ? ? .50000 ? ? H501'b .75906 .72212 .55872 .10800 Uiso ? ? .50000 ? ? H501'c .64380 .73994 .52770 .10800 Uiso ? ? .50000 ? ? H502'a .66620 .62540 .38632 .07200 Uiso ? ? .50000 ? ? H502'b .72034 .69605 .43882 .07200 Uiso ? ? .50000 ? ? H502'c .78444 .63594 .43703 .07200 Uiso ? ? .50000 ? ? H60 .23105 .55081 .59414 .07100 Uiso ? ? .50000 ? ? H601a .17258 .44583 .41494 .22500 Uiso ? ? .50000 ? ? H601b .04122 .43902 .39378 .22500 Uiso ? ? .50000 ? ? H601c .09326 .37929 .40754 .22500 Uiso ? ? .50000 ? ? H602a .01739 .47868 .57423 .30300 Uiso ? ? .50000 ? ? H602b -.02457 .40969 .51567 .30300 Uiso ? ? .50000 ? ? H602c -.05888 .47448 .50795 .30300 Uiso ? ? .50000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Rb1 .1262(8) .0520(5) .0421(4) .0443(5) .0438(5) .0235(4) Rb2 .0981(13) .0464(9) .0296(7) .0287(9) .0221(8) .0202(6) Rb3 .0310(7) .0347(7) .0345(7) -.0032(6) .0006(6) .0186(6) O111 .062(3) .043(3) .037(3) .016(2) .012(2) .016(2) C111 .061(5) .049(4) .022(3) .027(4) .017(3) .014(3) C112 .061(5) .055(5) .023(3) .034(4) .023(3) .018(3) C113 .054(5) .073(5) .022(3) .035(4) .019(3) .023(3) C114 .051(5) .063(5) .019(3) .024(4) .015(3) .016(3) C1141 .054(5) .072(5) .032(4) .030(4) .017(4) .023(4) C1142 .049(5) .104(7) .043(5) .016(5) .013(4) .020(5) C1143 .076(6) .094(7) .063(5) .032(5) .050(5) .031(5) C1144 .067(6) .076(6) .072(6) .012(5) .013(5) .035(5) C115 .055(5) .053(4) .024(3) .026(4) .021(3) .021(3) C116 .055(5) .051(4) .019(3) .028(4) .021(3) .013(3) S11 .0497(11) .0517(11) .0217(8) .0240(9) .0160(8) .0177(8) O121 .063(3) .066(3) .029(2) .028(3) .018(2) .018(2) C121 .057(5) .054(5) .036(4) .039(4) .024(3) .024(3) C122 .060(5) .045(4) .031(3) .030(4) .025(3) .021(3) C123 .058(5) .046(4) .026(3) .029(4) .019(3) .020(3) C124 .055(5) .050(4) .032(3) .030(4) .022(3) .025(3) C1241 .051(5) .064(5) .039(4) .025(4) .018(4) .027(4) C1242 .063(6) .095(7) .054(5) .037(5) .025(4) .045(5) C1243 .065(6) .069(6) .044(4) .024(5) .013(4) .018(4) C1244 .063(6) .100(7) .048(5) .015(5) .023(4) .030(5) C125 .057(5) .063(5) .036(4) .036(4) .020(3) .033(4) C126 .067(5) .063(5) .031(3) .045(4) .028(4) .028(3) S12 .0751(14) .0691(13) .0326(9) .0500(12) .0299(10) .0276(9) O131 .051(3) .049(3) .029(2) .018(2) .017(2) .014(2) C131 .047(4) .039(4) .034(4) .011(3) .017(3) .020(3) C132 .035(4) .044(4) .037(4) .010(3) .017(3) .027(3) C133 .047(4) .044(4) .033(3) .022(3) .024(3) .021(3) C134 .039(4) .037(4) .029(3) .012(3) .013(3) .017(3) C1341 .046(4) .045(4) .030(3) .019(3) .019(3) .018(3) C1342 .093(7) .072(6) .041(4) .039(5) .037(4) .027(4) C1343 .095(7) .072(6) .040(4) .048(5) .025(4) .021(4) C1344 .071(6) .073(6) .044(5) .004(5) .016(4) .006(4) C135 .037(4) .042(4) .034(3) .008(3) .012(3) .021(3) C136 .042(4) .042(4) .040(4) .019(3) .022(3) .024(3) S13 .0632(13) .0463(11) .0394(9) .0294(10) .0258(9) .0269(8) O141 .051(3) .039(3) .030(2) .015(2) .014(2) .014(2) C141 .035(4) .037(4) .019(3) .009(3) .004(3) .010(3) C142 .038(4) .049(4) .020(3) .018(3) .011(3) .017(3) C143 .040(4) .048(4) .025(3) .019(3) .011(3) .023(3) C144 .040(4) .045(4) .027(3) .019(3) .012(3) .018(3) C1441 .037(4) .041(4) .036(4) .016(3) .014(3) .018(3) C1442 .114(8) .059(6) .100(8) .036(6) -.015(6) .029(6) C1443 .270(15) .049(6) .109(8) .058(8) .140(10) .034(6) C1444 .093(7) .044(5) .102(7) .020(5) .047(6) .016(5) C145 .039(4) .046(4) .022(3) .019(3) .013(3) .016(3) C146 .034(4) .059(5) .029(3) .020(3) .016(3) .023(3) S14 .0414(11) .0559(12) .0385(9) .0200(9) .0180(8) .0299(9) O211 .069(4) .050(3) .030(2) .001(3) .008(2) .017(2) C211 .064(5) .034(4) .031(4) .001(4) .013(3) .013(3) C212 .057(5) .056(5) .027(4) -.017(4) .012(3) .001(3) C213 .055(5) .055(5) .035(4) .002(4) .012(4) .001(4) C214 .061(5) .043(4) .043(4) .017(4) .016(4) .005(3) C2141 .115(8) .075(6) .056(5) .061(6) .032(5) .018(5) C215 .076(6) .037(4) .029(4) .019(4) .012(4) .008(3) C216 .057(5) .031(4) .029(3) .008(3) .013(3) .008(3) S21 .0713(14) .0300(9) .0252(8) .0159(9) .0074(9) .0054(7) O221 .091(4) .044(3) .046(3) .010(3) .026(3) .014(2) C221 .068(5) .046(4) .025(3) -.002(4) .017(3) .015(3) C222 .060(5) .046(4) .023(3) .012(4) .013(3) .018(3) C223 .056(5) .046(4) .036(4) .011(4) .012(3) .021(3) C224 .063(5) .057(5) .040(4) .012(4) .014(4) .025(4) C2241 .059(6) .069(6) .072(6) .022(4) .019(4) .037(5) C225 .055(5) .082(6) .035(4) .018(4) .016(4) .030(4) C226 .063(5) .071(5) .024(3) -.001(4) .013(3) .017(4) S22 .0777(17) .0971(18) .0317(10) -.0264(14) .0163(10) .0128(11) O231 .062(3) .045(3) .040(3) .020(3) .012(2) .008(2) C231 .046(4) .061(5) .020(3) .029(4) .000(3) .014(3) C232 .056(5) .061(5) .024(3) .034(4) .010(3) .010(3) C233 .049(5) .062(5) .027(3) .021(4) .006(3) .014(3) C234 .059(5) .048(4) .025(3) .018(4) .009(3) .005(3) C2341 .095(7) .061(5) .031(4) .017(5) .018(4) .008(4) C235 .060(5) .056(5) .024(3) .027(4) .011(3) .010(3) C236 .058(5) .059(5) .024(3) .035(4) .011(3) .015(3) S23 .0734(14) .0508(12) .0242(8) .0253(10) .0079(9) .0147(8) O241 .082(4) .040(3) .023(2) .027(3) .008(2) .013(2) C241 .062(5) .033(4) .022(3) .027(3) .010(3) .006(3) C242 .065(5) .032(4) .026(3) .023(4) .014(3) .007(3) C243 .061(5) .029(4) .024(3) .019(3) .006(3) .004(3) C244 .054(5) .030(4) .025(3) .017(3) .009(3) .007(3) C2441 .046(4) .037(4) .034(4) .010(3) .006(3) .016(3) C2442 .104(7) .058(5) .047(4) .026(5) .040(5) .025(4) C2443 .095(7) .052(5) .053(5) .004(5) .008(5) .025(4) C2444 .069(6) .099(7) .085(6) .035(5) .028(5) .072(6) C245 .045(4) .043(4) .029(3) .018(3) .013(3) .007(3) C246 .054(5) .044(4) .019(3) .026(4) .008(3) .005(3) S24 .0597(13) .0682(13) .0243(9) .0366(11) .0088(9) .0078(9) O10 .59(3) .113(8) .335(18) .084(13) .34(2) .049(10) C10 .34(2) .081(8) .105(8) .098(10) .143(11) .067(7) N10 .084(5) .056(4) .041(4) .028(4) .009(3) .018(3) C101 .120(9) .074(6) .084(7) .040(6) .052(6) .039(5) C102 .113(11) .29(2) .094(9) .094(12) -.005(8) .042(11) O20 .073(5) .120(7) .255(11) .033(5) .026(6) -.030(7) C201 .053(12) .102(16) .142(19) .018(11) .024(12) .072(15) C202 .29(4) .19(3) .062(15) -.17(3) .06(2) -.041(16) N20' .30(3) .055(11) .057(10) .061(14) .007(14) -.019(8) C202' .119(17) .107(16) .072(12) .063(14) .047(12) .046(12) O30 .232(16) .056(8) .040(6) .054(9) .042(8) .030(6) C30 .20(2) .055(11) .037(9) .056(13) .029(12) .021(8) N30 .146(13) .031(7) .041(7) .032(8) .062(8) .025(6) C301 .123(18) .089(15) .066(12) .031(13) .020(12) .013(11) O30' .160(12) .049(7) .044(6) .043(7) .029(7) .023(5) O40 .180(15) .051(8) .060(8) .018(8) .008(9) -.002(6) C40 .107(15) .043(10) .069(12) -.009(10) .001(11) .027(9) N40 .115(12) .031(7) .037(7) .001(7) -.008(7) .016(6) C402 .126(17) .039(10) .062(11) -.010(10) -.002(11) .022(9) O50 .146(6) .105(5) .058(3) .085(4) .061(4) .055(3) C50 .065(12) .097(14) .030(8) .024(10) -.002(8) .019(8) N50 .059(8) .057(8) .032(6) .029(6) .024(6) .024(6) C501 .115(19) .15(2) .13(2) .030(16) .029(15) .108(18) C502 .17(3) .28(4) .14(2) .17(3) .09(2) .11(3) C50' .037(8) .049(8) .019(6) .025(7) .002(6) .016(6) N50' .057(8) .032(6) .033(6) -.009(6) .015(6) .006(5) C501' .050(11) .094(14) .051(10) -.017(10) .005(8) -.000(9) C502' .016(8) .092(12) .041(8) .004(8) -.001(6) .013(8) C601 .13(2) .29(4) .12(2) -.14(2) -.067(17) .13(2) C602 .052(14) .37(5) .23(3) -.03(2) .013(17) .24(3) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Rb1 Rb2 . . 4.118(2) ? Rb1 O111 . . 2.845(5) ? Rb1 O121 . . 2.929(4) ? Rb1 O20 . . 2.806(8) ? Rb1 O30 . . 2.781(13) ? Rb1 O30' . . 2.743(13) ? Rb1 Rb2 . '2 666' 4.3422(15) ? Rb1 O50 . '2 666' 2.968(7) ? Rb1 O60 . '2 666' 3.094(10) ? Rb1 O60' . '2 666' 3.037(11) ? Rb2 Rb3 . . 1.021(2) ? Rb2 O231 . . 2.655(6) ? Rb2 S23 . . 3.394(2) ? Rb2 O30 . . 3.167(16) ? Rb2 O30' . . 2.528(11) ? Rb2 O40 . . 2.775(10) ? Rb2 O50 . . 2.595(5) ? Rb2 C50' . . 2.600(12) ? Rb2 O60 . . 2.876(14) ? Rb2 H50' . . 2.1646(18) ? Rb2 Rb2 . '2 666' 4.129(2) ? Rb2 O50 . '2 666' 3.060(7) ? Rb3 O221 . . 2.797(6) ? Rb3 O231 . . 3.167(6) ? Rb3 O30' . . 2.956(13) ? Rb3 O40 . . 2.614(11) ? Rb3 O40' . . 2.786(16) ? Rb3 O60 . . 2.338(14) ? Rb3 C60 . . 3.18(2) ? Rb3 C601 . . 2.85(3) ? Rb3 O60' . . 2.877(14) ? Rb3 H601a . . 1.9248(14) ? Rb3 O50 . '2 666' 3.054(7) ? O111 C111 . . 1.347(9) ? C111 C112 . . 1.408(10) ? C111 C116 . . 1.410(11) ? C112 C113 . . 1.394(11) ? C112 S12 . . 1.779(8) ? C113 C114 . . 1.387(12) ? C113 H113 . . .976(7) ? C114 C1141 . . 1.534(11) ? C114 C115 . . 1.387(10) ? C1141 C1142 . . 1.535(9) ? C1141 C1143 . . 1.539(12) ? C1141 C1144 . . 1.519(14) ? C1142 H1142a . . .927(9) ? C1142 H1142b . . .968(9) ? C1142 H1142c . . .987(10) ? C1143 H1143a . . .962(9) ? C1143 H1143b . . .949(10) ? C1143 H1143c . . .965(7) ? C1144 H1144a . . .950(9) ? C1144 H1144b . . .971(8) ? C1144 H1144c . . .972(9) ? C115 C116 . . 1.393(10) ? C115 H115 . . .974(8) ? C116 S11 . . 1.789(7) ? S11 C142 . . 1.782(7) ? O121 C121 . . 1.357(7) ? C121 C122 . . 1.409(9) ? C121 C126 . . 1.397(11) ? C122 C123 . . 1.385(8) ? C122 S13 . . 1.786(8) ? C123 C124 . . 1.406(11) ? C123 H123 . . .974(6) ? C124 C1241 . . 1.514(8) ? C124 C125 . . 1.399(10) ? C1241 C1242 . . 1.531(13) ? C1241 C1243 . . 1.528(10) ? C1241 C1244 . . 1.544(12) ? C1242 H1242a . . .922(7) ? C1242 H1242b . . .951(9) ? C1242 H1242c . . .987(8) ? C1243 H1243a . . .950(7) ? C1243 H1243b . . .971(9) ? C1243 H1243c . . .965(9) ? C1244 H1244a . . .948(7) ? C1244 H1244b . . .951(8) ? C1244 H1244c . . .963(11) ? C125 C126 . . 1.393(9) ? C125 H125 . . .994(8) ? C126 S12 . . 1.802(7) ? O131 C131 . . 1.345(7) ? C131 C132 . . 1.399(10) ? C131 C136 . . 1.413(9) ? C132 C133 . . 1.407(8) ? C132 S14 . . 1.773(7) ? C133 C134 . . 1.375(9) ? C133 H133 . . .988(7) ? C134 C1341 . . 1.538(8) ? C134 C135 . . 1.404(10) ? C1341 C1342 . . 1.550(12) ? C1341 C1343 . . 1.524(12) ? C1341 C1344 . . 1.505(10) ? C1342 H1342a . . .963(7) ? C1342 H1342b . . .957(8) ? C1342 H1342c . . .954(9) ? C1343 H1343a . . .957(7) ? C1343 H1343b . . .977(10) ? C1343 H1343c . . .943(8) ? C1344 H1344a . . .944(7) ? C1344 H1344b . . .972(9) ? C1344 H1344c . . .986(10) ? C135 C136 . . 1.389(8) ? C135 H135 . . .965(7) ? C136 S13 . . 1.785(7) ? O141 C141 . . 1.325(8) ? C141 C142 . . 1.417(10) ? C141 C146 . . 1.412(9) ? C142 C143 . . 1.390(10) ? C143 C144 . . 1.400(9) ? C143 H143 . . .988(8) ? C144 C1441 . . 1.519(9) ? C144 C145 . . 1.397(11) ? C1441 C1442 . . 1.522(13) ? C1441 C1443 . . 1.491(14) ? C1441 C1444 . . 1.517(12) ? C1442 H1442a . . .971(10) ? C1442 H1442b . . 1.007(11) ? C1442 H1442c . . .921(10) ? C1443 H1443a . . .953(9) ? C1443 H1443b . . .937(14) ? C1443 H1443c . . 1.014(12) ? C1444 H1444a . . .952(8) ? C1444 H1444b . . .963(10) ? C1444 H1444c . . .954(11) ? C145 C146 . . 1.386(10) ? C145 H145 . . .972(6) ? C146 S14 . . 1.782(8) ? O211 C211 . . 1.328(9) ? C211 C212 . . 1.418(11) ? C211 C216 . . 1.415(10) ? C212 C213 . . 1.374(11) ? C212 S22 . . 1.792(8) ? C213 C214 . . 1.405(11) ? C213 H213 . . 1.003(8) ? C214 C2141 . . 1.511(12) ? C214 C215 . . 1.383(11) ? C2141 C2142 . . 1.580(18) ? C2141 C2143 . . 1.701(17) ? C2141 C2144 . . 1.460(16) ? C2141 C2142' . . 1.43(2) ? C2141 C2143' . . 1.24(5) ? C2141 C2144' . . 1.63(3) ? C2142 C2142' . . .51(2) ? C2142 H2142a . . .95(2) ? C2142 H2142b . . .947(18) ? C2142 H2142c . . .946(18) ? C2142 H2142'a . . 1.11(2) ? C2142 H2142'b . . .52(2) ? C2142 H2142'c . . 1.334(17) ? C2143 C2143' . . .67(7) ? C2143 H2143a . . .963(12) ? C2143 H2143b . . .938(14) ? C2143 H2143c . . .936(13) ? C2143 H2143'b . . .321(13) ? C2143 H2143'c . . 1.414(15) ? C2144 C2143' . . 1.71(7) ? C2144 C2144' . . 1.17(3) ? C2144 H2144a . . .943(16) ? C2144 H2144b . . .952(14) ? C2144 H2144c . . .951(15) ? C2144 H2143'a . . 1.198(16) ? C2144 H2144'b . . 1.223(15) ? C2144 H2144'c . . 1.432(16) ? C2142' H2142a . . 1.128(18) ? C2142' H2142b . . 1.425(18) ? C2142' H2142c . . .73(2) ? C2142' H2142'a . . .95(2) ? C2142' H2142'b . . .945(18) ? C2142' H2142'c . . .946(19) ? C2143' H2143a . . 1.12(6) ? C2143' H2143c . . 1.14(6) ? C2143' H2143'a . . 1.18(6) ? C2143' H2143'b . . .64(7) ? C2143' H2143'c . . 1.05(6) ? C2144' H2144a . . .81(2) ? C2144' H2144'a . . .96(2) ? C2144' H2144'b . . .95(3) ? C2144' H2144'c . . .96(3) ? C215 C216 . . 1.379(10) ? C215 H215 . . .969(7) ? C216 S21 . . 1.788(8) ? S21 C242 . . 1.785(7) ? O221 C221 . . 1.363(9) ? C221 C222 . . 1.406(8) ? C221 C226 . . 1.388(11) ? C222 C223 . . 1.377(10) ? C222 S23 . . 1.779(7) ? C223 C224 . . 1.395(11) ? C223 H223 . . .993(6) ? C224 C2241 . . 1.557(12) ? C224 C225 . . 1.369(9) ? C2241 C2242 . . 1.46(2) ? C2241 C2243 . . 1.42(2) ? C2241 C2244 . . 1.50(3) ? C2241 C2242' . . 1.56(3) ? C2241 C2243' . . 1.587(13) ? C2241 C2244' . . 1.63(2) ? C2242 C2244 . . 1.84(3) ? C2242 C2242' . . .93(3) ? C2242 H2242a . . .885(17) ? C2242 H2242b . . .985(13) ? C2242 H2242c . . .993(17) ? C2242 H2242'b . . .894(18) ? C2242 H2242'c . . 1.132(14) ? C2243 C2243' . . .77(3) ? C2243 C2244' . . 1.94(2) ? C2243 H2243a . . .88(2) ? C2243 H2243b . . 1.045(18) ? C2243 H2243c . . 1.00(2) ? C2243 H2243'a . . .774(18) ? C2243 H2243'c . . 1.44(2) ? C2244 C2244' . . 1.02(3) ? C2244 H2244a . . .91(2) ? C2244 H2244b . . 1.07(3) ? C2244 H2244c . . .98(3) ? C2244 H2244'a . . .95(3) ? C2242' H2242a . . .69(3) ? C2242' H2242c . . 1.46(3) ? C2242' H2242'a . . .81(3) ? C2242' H2242'b . . 1.15(2) ? C2242' H2242'c . . .97(3) ? C2243' H2243b . . .789(16) ? C2243' H2243c . . .961(15) ? C2243' H2243'a . . .959(17) ? C2243' H2243'b . . .978(15) ? C2243' H2243'c . . .958(14) ? C2244' H2244b . . .879(14) ? C2244' H2244c . . 1.23(2) ? C2244' H2244'a . . .957(14) ? C2244' H2244'b . . .99(2) ? C2244' H2244'c . . .941(18) ? C225 C226 . . 1.389(12) ? C225 H225 . . .989(8) ? C226 S22 . . 1.794(7) ? O231 C231 . . 1.339(9) ? C231 C232 . . 1.394(11) ? C231 C236 . . 1.411(9) ? C232 C233 . . 1.381(10) ? C232 S24 . . 1.794(7) ? C233 C234 . . 1.392(9) ? C233 H233 . . .986(8) ? C234 C2341 . . 1.522(11) ? C234 C235 . . 1.398(12) ? C2341 C2342 . . 1.41(2) ? C2341 C2343 . . 1.49(3) ? C2341 C2344 . . 1.617(15) ? C2341 C2342' . . 1.533(13) ? C2341 C2343' . . 1.48(2) ? C2341 C2344' . . 1.41(6) ? C2342 C2342' . . .66(3) ? C2342 C2344' . . 1.90(6) ? C2342 H2342a . . .94(3) ? C2342 H2342b . . 1.02(2) ? C2342 H2342c . . .95(2) ? C2342 H2342'a . . 1.06(3) ? C2342 H2342'c . . .93(2) ? C2343 C2343' . . .80(3) ? C2343 C2344' . . 1.95(7) ? C2343 H2343a . . 1.04(2) ? C2343 H2343b . . .910(17) ? C2343 H2343c . . .94(2) ? C2343 H2343'b . . .923(19) ? C2343 H2343'c . . 1.162(18) ? C2344 C2344' . . .25(6) ? C2344 H2344a . . 1.026(10) ? C2344 H2344b . . 1.030(14) ? C2344 H2344c . . .919(11) ? C2344 H2344'a . . .876(10) ? C2344 H2344'b . . .875(13) ? C2344 H2344'c . . 1.029(11) ? C2342' H2342a . . 1.365(15) ? C2342' H2342b . . .456(13) ? C2342' H2342c . . 1.331(13) ? C2342' H2342'a . . .961(16) ? C2342' H2342'b . . .986(14) ? C2342' H2342'c . . .944(13) ? C2343' H2343a . . .662(16) ? C2343' H2343c . . 1.302(17) ? C2343' H2343'a . . 1.006(17) ? C2343' H2343'b . . .953(14) ? C2343' H2343'c . . .949(16) ? C2344' H2344a . . 1.20(5) ? C2344' H2344b . . 1.19(7) ? C2344' H2344c . . .93(6) ? C2344' H2344'a . . 1.01(5) ? C2344' H2344'b . . 1.00(7) ? C2344' H2344'c . . .97(6) ? C235 C236 . . 1.379(10) ? C235 H235 . . .987(6) ? C236 S23 . . 1.801(8) ? O241 C241 . . 1.343(9) ? C241 C242 . . 1.405(8) ? C241 C246 . . 1.424(10) ? C242 C243 . . 1.388(11) ? C243 C244 . . 1.388(10) ? C243 H243 . . .957(6) ? C244 C2441 . . 1.542(11) ? C244 C245 . . 1.401(8) ? C2441 C2442 . . 1.532(10) ? C2441 C2443 . . 1.511(10) ? C2441 C2444 . . 1.519(11) ? C2442 H2442a . . .969(10) ? C2442 H2442b . . .961(8) ? C2442 H2442c . . .957(9) ? C2443 H2443a . . .973(10) ? C2443 H2443b . . .986(9) ? C2443 H2443c . . .950(8) ? C2444 H2444a . . .939(11) ? C2444 H2444b . . .970(9) ? C2444 H2444c . . .975(8) ? C245 C246 . . 1.387(11) ? C245 H245 . . .979(7) ? C246 S24 . . 1.783(6) ? O10 C10 . . 1.11(2) ? C10 N10 . . 1.462(17) ? C10 H10 . . 1.000(14) ? N10 C101 . . 1.422(14) ? N10 C102 . . 1.426(14) ? C101 H101a . . .957(10) ? C101 H101b . . .982(8) ? C101 H101c . . .957(11) ? C102 H102a . . .972(14) ? C102 H102b . . 1.001(19) ? C102 H102c . . .917(18) ? O20 C20 . . 1.44(2) ? O20 C20' . . 1.19(3) ? C20 N20 . . 1.33(2) ? C20 C20' . . 1.08(4) ? C20 N20' . . 1.73(3) ? C20 H20 . . .89(2) ? N20 C201 . . 1.43(3) ? N20 C202 . . 1.60(3) ? N20 C20' . . 1.24(3) ? N20 N20' . . 1.13(2) ? N20 C201' . . 1.37(3) ? N20 H201'c . . 1.467(15) ? C201 N20' . . 1.78(3) ? C201 C201' . . .96(4) ? C201 H201a . . .952(18) ? C201 H201b . . .91(3) ? C201 H201c . . .975(18) ? C201 H201'b . . 1.382(17) ? C201 H201'c . . .290(18) ? C202 C20' . . 1.61(4) ? C202 H202a . . 1.11(3) ? C202 H202b . . .85(3) ? C202 H202c . . .86(3) ? C202 H20' . . 1.00(4) ? C20' N20' . . 1.78(3) ? C20' H20' . . 1.09(3) ? N20' C201' . . 1.39(3) ? N20' C202' . . 1.20(2) ? C201' H201c . . .75(3) ? C201' H201'a . . .86(3) ? C201' H201'b . . 1.01(3) ? C201' H201'c . . 1.08(3) ? C202' H202'a . . .99(2) ? C202' H202'b . . .97(2) ? C202' H202'c . . .99(2) ? O30 C30 . . 1.24(2) ? O30 O30' . . 1.65(2) ? C30 N30 . . 1.29(2) ? C30 O30' . . 1.86(3) ? C30 C30' . . 1.96(3) ? C30 N30' . . 1.59(2) ? C30 C302' . . 1.57(4) ? C30 H30 . . .95(2) ? N30 C301 . . 1.63(3) ? N30 C302 . . 1.43(3) ? N30 N30' . . 1.36(2) ? N30 C302' . . .52(4) ? N30 H302'a . . 1.114(13) ? N30 H302'b . . 1.387(14) ? N30 H302'c . . 1.291(14) ? C301 C302' . . 1.30(4) ? C301 H301a . . .953(16) ? C301 H301b . . .95(2) ? C301 H301c . . 1.01(2) ? C301 H302'c . . .46(2) ? C302 N30' . . 1.64(4) ? C302 C301' . . 1.98(4) ? C302 C302' . . 1.56(4) ? C302 H302a . . .98(2) ? C302 H302b . . 1.00(2) ? C302 H302c . . .929(18) ? C302 H302'b . . 1.33(2) ? O30' C30' . . 1.23(2) ? O30' O40 . . 1.59(2) ? C30' N30' . . 1.47(3) ? C30' O40 . . 1.65(3) ? C30' H30' . . .955(17) ? C30' H401b . . 1.193(17) ? N30' C301' . . 1.53(3) ? N30' C302' . . 1.86(4) ? C301' C401 . . 1.64(4) ? C301' H301'a . . .92(3) ? C301' H301'b . . .95(4) ? C301' H301'c . . .95(4) ? C301' H401c . . 1.41(3) ? C302' H302'a . . .75(3) ? C302' H302'b . . 1.14(4) ? C302' H302'c . . 1.06(4) ? O40 C40 . . 1.36(2) ? O40 H30' . . 1.406(14) ? C40 N40 . . 1.30(2) ? C40 O40' . . 1.61(3) ? C40 H40 . . 1.00(2) ? N40 C401 . . 1.55(3) ? N40 C402 . . 1.39(2) ? N40 H402'b . . 1.448(14) ? C401 H301'b . . .77(2) ? C401 H401a . . 1.00(2) ? C401 H401b . . 1.002(15) ? C401 H401c . . .83(2) ? C402 C402' . . 1.30(5) ? C402 H402a . . .963(18) ? C402 H402b . . .979(18) ? C402 H402c . . .95(2) ? C402 H402'b . . .71(2) ? O40' C40' . . 1.24(3) ? O40' C601 . . 1.97(4) ? O40' H40 . . .72(2) ? C40' N40' . . 1.43(3) ? C40' H40 . . 1.40(3) ? C40' H40' . . 1.01(3) ? N40' C401' . . 1.51(3) ? N40' C402' . . 1.31(4) ? N40' H40' . . 1.48(2) ? C401' H401'a . . .90(3) ? C401' H401'b . . 1.08(2) ? C401' H401'c . . .85(4) ? C401' H301c . '1 455' 1.46(3) ? C402' H402c . . .42(4) ? C402' H402'a . . 1.03(4) ? C402' H402'b . . .77(4) ? C402' H402'c . . 1.11(5) ? O50 C50 . . 1.52(2) ? O50 C50' . . 1.184(15) ? C50 N50 . . 1.29(2) ? C50 C50' . . 1.584(17) ? C50 N50' . . 1.34(2) ? C50 C501' . . 1.04(3) ? C50 H50 . . 1.037(14) ? C50 H501'a . . 1.099(14) ? N50 C501 . . 1.54(3) ? N50 C502 . . 1.43(3) ? N50 C50' . . 1.868(17) ? N50 N50' . . .713(14) ? N50 C501' . . .961(19) ? N50 C502' . . 1.471(18) ? N50 H501'b . . 1.473(9) ? C501 C501' . . 1.47(4) ? C501 H501a . . 1.02(2) ? C501 H501b . . .96(3) ? C501 H501c . . .96(2) ? C501 H501'b . . 1.24(3) ? C501 H501'c . . 1.15(3) ? C502 N50' . . 1.16(3) ? C502 C502' . . .44(4) ? C502 H502a . . 1.00(4) ? C502 H502b . . 1.02(3) ? C502 H502c . . .91(3) ? C502 H502'a . . 1.10(3) ? C502 H502'b . . 1.47(4) ? C502 H502'c . . .97(3) ? C50' N50' . . 1.233(18) ? C50' H50' . . .973(10) ? N50' C501' . . 1.524(17) ? N50' C502' . . 1.36(2) ? N50' H502a . . 1.427(10) ? C501' H50 . . 1.06(2) ? C501' H501'a . . .931(19) ? C501' H501'b . . .985(16) ? C501' H501'c . . 1.07(2) ? C502' H502a . . 1.407(19) ? C502' H502b . . .829(12) ? C502' H502c . . .932(14) ? C502' H502'a . . .910(12) ? C502' H502'b . . 1.063(18) ? C502' H502'c . . .981(14) ? O60 C60 . . 1.14(2) ? O60 O60' . . .58(2) ? C60 N60 . . 1.37(2) ? C60 O60' . . .76(2) ? C60 H60 . . 1.130(13) ? N60 C601 . . 1.67(3) ? N60 C602 . . 1.52(4) ? N60 H602c . '2 566' 1.485(18) ? C601 H601a . . .93(3) ? C601 H601b . . .96(3) ? C601 H601c . . .94(4) ? C602 H602a . . .94(3) ? C602 H602b . . .97(4) ? C602 H602c . . 1.01(3) ? O60' H60 . . 1.039(14) ? H2142a H2142'a . . .66844(4) ? H2142b H2142'b . . .54267(4) ? H2142c H2142'c . . .51462(3) ? H2143a H2143'b . . .70399(6) ? H2144a H2144'b . . .29365(2) ? H2144b H2143'a . . .67619(7) ? H2242a H2242'b . . .52302(5) ? H2242c H2242'c . . .81496(6) ? H2243b H2243'a . . .71529(5) ? H2243b H2243'b . . .92380(6) ? H2243c H2243'c . . .68783(4) ? H2244b H2244'a . . .27095(3) ? H2244c H2244'c . . .97356(14) ? H2342a H2342'a . . .91358(6) ? H2342b H2342'a . . .90157(6) ? H2342b H2342'b . . .78230(5) ? H2342c H2342'c . . .63880(4) ? H2343a H2343'b . . .50694(4) ? H2343c H2343'c . . .78164(5) ? H2344a H2344'a . . .27211(2) ? H2344b H2344'b . . .26961(2) ? H2344c H2344'c . . .27626(2) ? H201a H201'c . . .67249(5) ? H201c H201'b . . .43600(3) ? H202c H20' . . .73863(9) ? H30' H401b . . .85974(11) ? H301'b H401c . . .65073(4) ? H402c H402'b . . .57157(4) ? H50 H501'a . . .200296(12) ? H502b H502'a . . .28216(2) ? H502c H502'c . . .100920(6) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published Rb2 Rb1 O111 . . . 144.50(11) ? Rb2 Rb1 O121 . . . 118.53(11) ? Rb2 Rb1 O20 . . . 130.25(18) ? Rb2 Rb1 O30 . . . 50.2(3) ? Rb2 Rb1 O30' . . . 36.8(2) ? Rb2 Rb1 Rb2 . . '2 666' 58.35(3) ? Rb2 Rb1 O50 . . '2 666' 47.84(14) ? Rb2 Rb1 O60 . . '2 666' 69.7(2) ? Rb2 Rb1 O60' . . '2 666' 77.2(3) ? O111 Rb1 O121 . . . 61.13(15) ? O111 Rb1 O20 . . . 85.1(2) ? O111 Rb1 O30 . . . 154.1(2) ? O111 Rb1 O30' . . . 135.6(2) ? O111 Rb1 Rb2 . . '2 666' 119.55(10) ? O111 Rb1 O50 . . '2 666' 107.22(17) ? O111 Rb1 O60 . . '2 666' 135.6(3) ? O111 Rb1 O60' . . '2 666' 132.3(3) ? O121 Rb1 O20 . . . 83.8(2) ? O121 Rb1 O30 . . . 93.5(2) ? O121 Rb1 O30' . . . 83.7(2) ? O121 Rb1 Rb2 . . '2 666' 175.96(11) ? O121 Rb1 O50 . . '2 666' 140.49(15) ? O121 Rb1 O60 . . '2 666' 141.3(3) ? O121 Rb1 O60' . . '2 666' 131.1(3) ? O20 Rb1 O30 . . . 87.5(4) ? O20 Rb1 O30' . . . 119.3(4) ? O20 Rb1 Rb2 . . '2 666' 100.2(2) ? O20 Rb1 O50 . . '2 666' 134.9(2) ? O20 Rb1 O60 . . '2 666' 67.1(3) ? O20 Rb1 O60' . . '2 666' 57.1(3) ? O30 Rb1 O30' . . . 34.7(4) ? O30 Rb1 Rb2 . . '2 666' 86.1(2) ? O30 Rb1 O50 . . '2 666' 95.5(3) ? O30 Rb1 O60 . . '2 666' 61.7(3) ? O30 Rb1 O60' . . '2 666' 60.0(4) ? O30' Rb1 Rb2 . . '2 666' 93.7(2) ? O30' Rb1 O50 . . '2 666' 82.2(3) ? O30' Rb1 O60 . . '2 666' 88.8(3) ? O30' Rb1 O60' . . '2 666' 90.9(4) ? Rb2 Rb1 O50 '2 666' . '2 666' 35.71(11) ? Rb2 Rb1 O60 '2 666' . '2 666' 41.4(3) ? Rb2 Rb1 O60' '2 666' . '2 666' 51.9(3) ? O50 Rb1 O60 '2 666' . '2 666' 75.0(3) ? O50 Rb1 O60' '2 666' . '2 666' 85.9(3) ? O60 Rb1 O60' '2 666' . '2 666' 10.9(4) ? Rb1 Rb2 Rb3 . . . 105.04(12) ? Rb1 Rb2 O231 . . . 115.59(12) ? Rb1 Rb2 S23 . . . 162.40(6) ? Rb1 Rb2 O30 . . . 42.4(2) ? Rb1 Rb2 O30' . . . 40.5(3) ? Rb1 Rb2 O40 . . . 55.0(3) ? Rb1 Rb2 O50 . . . 96.34(16) ? Rb1 Rb2 C50' . . . 88.0(3) ? Rb1 Rb2 O60 . . . 114.7(3) ? Rb1 Rb2 H50' . . . 72.25(5) ? Rb1 Rb2 Rb1 . . '2 666' 121.65(4) ? Rb1 Rb2 Rb2 . . '2 666' 63.54(3) ? Rb1 Rb2 O50 . . '2 666' 45.99(13) ? Rb3 Rb2 O231 . . . 110.96(17) ? Rb3 Rb2 S23 . . . 92.40(13) ? Rb3 Rb2 O30 . . . 135.4(2) ? Rb3 Rb2 O30' . . . 104.7(3) ? Rb3 Rb2 O40 . . . 70.3(4) ? Rb3 Rb2 O50 . . . 133.7(2) ? Rb3 Rb2 C50' . . . 159.2(3) ? Rb3 Rb2 O60 . . . 49.0(2) ? Rb3 Rb2 H50' . . . 176.61(16) ? Rb3 Rb2 Rb1 . . '2 666' 92.59(11) ? Rb3 Rb2 Rb2 . . '2 666' 107.84(13) ? Rb3 Rb2 O50 . . '2 666' 80.10(18) ? O231 Rb2 S23 . . . 58.26(11) ? O231 Rb2 O30 . . . 75.4(3) ? O231 Rb2 O30' . . . 79.0(3) ? O231 Rb2 O40 . . . 90.1(3) ? O231 Rb2 O50 . . . 95.18(19) ? O231 Rb2 C50' . . . 76.3(3) ? O231 Rb2 O60 . . . 129.4(3) ? O231 Rb2 H50' . . . 72.27(12) ? O231 Rb2 Rb1 . . '2 666' 108.21(9) ? O231 Rb2 Rb2 . . '2 666' 139.42(11) ? O231 Rb2 O50 . . '2 666' 161.49(18) ? S23 Rb2 O30 . . . 124.0(2) ? S23 Rb2 O30' . . . 137.2(3) ? S23 Rb2 O40 . . . 136.4(3) ? S23 Rb2 O50 . . . 69.19(16) ? S23 Rb2 C50' . . . 74.6(3) ? S23 Rb2 O60 . . . 75.0(3) ? S23 Rb2 H50' . . . 90.23(6) ? S23 Rb2 Rb1 . . '2 666' 53.79(4) ? S23 Rb2 Rb2 . . '2 666' 109.24(4) ? S23 Rb2 O50 . . '2 666' 138.24(12) ? O30 Rb2 O30' . . . 31.2(3) ? O30 Rb2 O40 . . . 65.5(4) ? O30 Rb2 O50 . . . 87.0(3) ? O30 Rb2 C50' . . . 64.7(3) ? O30 Rb2 O60 . . . 154.4(4) ? O30 Rb2 H50' . . . 43.7(2) ? O30 Rb2 Rb1 . . '2 666' 128.6(2) ? O30 Rb2 Rb2 . . '2 666' 85.4(2) ? O30 Rb2 O50 . . '2 666' 86.3(3) ? O30' Rb2 O40 . . . 34.4(5) ? O30' Rb2 O50 . . . 117.8(3) ? O30' Rb2 C50' . . . 95.8(4) ? O30' Rb2 O60 . . . 144.2(4) ? O30' Rb2 H50' . . . 74.7(3) ? O30' Rb2 Rb1 . . '2 666' 157.7(3) ? O30' Rb2 Rb2 . . '2 666' 102.4(3) ? O30' Rb2 O50 . . '2 666' 83.9(3) ? O40 Rb2 O50 . . . 149.7(4) ? O40 Rb2 C50' . . . 130.2(4) ? O40 Rb2 O60 . . . 114.5(4) ? O40 Rb2 H50' . . . 109.1(4) ? O40 Rb2 Rb1 . . '2 666' 158.8(3) ? O40 Rb2 Rb2 . . '2 666' 114.1(3) ? O40 Rb2 O50 . . '2 666' 79.5(3) ? O50 Rb2 C50' . . . 26.4(3) ? O50 Rb2 O60 . . . 84.7(3) ? O50 Rb2 H50' . . . 45.72(16) ? O50 Rb2 Rb1 . . '2 666' 41.88(15) ? O50 Rb2 Rb2 . . '2 666' 47.71(16) ? O50 Rb2 O50 . . '2 666' 86.56(19) ? C50' Rb2 O60 . . . 110.9(3) ? C50' Rb2 H50' . . . 21.1(3) ? C50' Rb2 Rb1 . . '2 666' 66.6(3) ? C50' Rb2 Rb2 . . '2 666' 63.1(3) ? C50' Rb2 O50 . . '2 666' 98.6(3) ? O60 Rb2 H50' . . . 129.9(2) ? O60 Rb2 Rb1 . . '2 666' 45.4(2) ? O60 Rb2 Rb2 . . '2 666' 71.2(3) ? O60 Rb2 O50 . . '2 666' 69.1(3) ? H50' Rb2 Rb1 . . '2 666' 87.24(4) ? H50' Rb2 Rb2 . . '2 666' 69.23(5) ? H50' Rb2 O50 . . '2 666' 96.52(14) ? Rb1 Rb2 Rb2 '2 666' . '2 666' 58.11(3) ? Rb1 Rb2 O50 '2 666' . '2 666' 85.33(10) ? Rb2 Rb2 O50 '2 666' . '2 666' 38.86(10) ? Rb2 Rb3 O221 . . . 112.15(18) ? Rb2 Rb3 O231 . . . 51.52(15) ? Rb2 Rb3 O30' . . . 55.8(2) ? Rb2 Rb3 O40 . . . 88.1(4) ? Rb2 Rb3 O40' . . . 138.9(5) ? Rb2 Rb3 O60 . . . 111.7(3) ? Rb2 Rb3 C60 . . . 127.7(3) ? Rb2 Rb3 C601 . . . 169.1(7) ? Rb2 Rb3 O60' . . . 114.9(2) ? Rb2 Rb3 H601a . . . 167.67(15) ? Rb2 Rb3 O50 . . '2 666' 80.68(18) ? O221 Rb3 O231 . . . 63.43(16) ? O221 Rb3 O30' . . . 113.0(3) ? O221 Rb3 O40 . . . 101.9(3) ? O221 Rb3 O40' . . . 74.8(5) ? O221 Rb3 O60 . . . 94.5(3) ? O221 Rb3 C60 . . . 87.4(3) ? O221 Rb3 C601 . . . 78.7(7) ? O221 Rb3 O60' . . . 89.6(3) ? O221 Rb3 H601a . . . 79.79(12) ? O221 Rb3 O50 . . '2 666' 166.5(2) ? O231 Rb3 O30' . . . 65.0(3) ? O231 Rb3 O40 . . . 82.8(3) ? O231 Rb3 O40' . . . 108.2(5) ? O231 Rb3 O60 . . . 130.0(3) ? O231 Rb3 C60 . . . 137.1(3) ? O231 Rb3 C601 . . . 138.1(7) ? O231 Rb3 O60' . . . 128.4(3) ? O231 Rb3 H601a . . . 138.16(10) ? O231 Rb3 O50 . . '2 666' 130.08(17) ? O30' Rb3 O40 . . . 32.4(4) ? O30' Rb3 O40' . . . 83.7(5) ? O30' Rb3 O60 . . . 152.3(4) ? O30' Rb3 C60 . . . 157.0(4) ? O30' Rb3 C601 . . . 120.1(6) ? O30' Rb3 O60' . . . 157.3(4) ? O30' Rb3 H601a . . . 117.7(2) ? O30' Rb3 O50 . . '2 666' 77.3(3) ? O40 Rb3 O40' . . . 51.5(6) ? O40 Rb3 O60 . . . 147.3(5) ? O40 Rb3 C60 . . . 136.5(4) ? O40 Rb3 C601 . . . 88.6(6) ? O40 Rb3 O60' . . . 148.3(4) ? O40 Rb3 H601a . . . 86.3(3) ? O40 Rb3 O50 . . '2 666' 82.1(3) ? O40' Rb3 O60 . . . 107.9(6) ? O40' Rb3 C60 . . . 92.1(5) ? O40' Rb3 C601 . . . 40.9(7) ? O40' Rb3 O60' . . . 105.3(5) ? O40' Rb3 H601a . . . 39.0(5) ? O40' Rb3 O50 . . '2 666' 98.5(5) ? O60 Rb3 C60 . . . 16.0(4) ? O60 Rb3 C601 . . . 67.0(6) ? O60 Rb3 O60' . . . 5.0(4) ? O60 Rb3 H601a . . . 68.9(3) ? O60 Rb3 O50 . . '2 666' 76.1(4) ? C60 Rb3 C601 . . . 51.3(6) ? C60 Rb3 O60' . . . 13.3(3) ? C60 Rb3 H601a . . . 53.3(2) ? C60 Rb3 O50 . . '2 666' 81.0(4) ? C601 Rb3 O60' . . . 64.6(5) ? C601 Rb3 H601a . . . 2.4(6) ? C601 Rb3 O50 . . '2 666' 88.6(7) ? O60' Rb3 H601a . . . 66.6(2) ? O60' Rb3 O50 . . '2 666' 80.7(3) ? H601a Rb3 O50 . . '2 666' 87.68(14) ? Rb1 O111 C111 . . . 133.5(4) ? O111 C111 C112 . . . 120.1(7) ? O111 C111 C116 . . . 122.4(6) ? C112 C111 C116 . . . 117.5(7) ? C111 C112 C113 . . . 119.4(7) ? C111 C112 S12 . . . 121.3(6) ? C113 C112 S12 . . . 119.3(6) ? C112 C113 C114 . . . 123.5(7) ? C112 C113 H113 . . . 118.7(8) ? C114 C113 H113 . . . 117.8(7) ? C113 C114 C1141 . . . 120.4(6) ? C113 C114 C115 . . . 116.8(7) ? C1141 C114 C115 . . . 122.8(7) ? C114 C1141 C1142 . . . 108.8(7) ? C114 C1141 C1143 . . . 109.7(6) ? C114 C1141 C1144 . . . 112.5(6) ? C1142 C1141 C1143 . . . 108.8(6) ? C1142 C1141 C1144 . . . 108.5(6) ? C1143 C1141 C1144 . . . 108.6(8) ? C1141 C1142 H1142a . . . 113.5(9) ? C1141 C1142 H1142b . . . 110.7(7) ? C1141 C1142 H1142c . . . 109.1(7) ? H1142a C1142 H1142b . . . 109.9(8) ? H1142a C1142 H1142c . . . 108.3(8) ? H1142b C1142 H1142c . . . 105.0(9) ? C1141 C1143 H1143a . . . 110.9(7) ? C1141 C1143 H1143b . . . 111.1(9) ? C1141 C1143 H1143c . . . 110.5(8) ? H1143a C1143 H1143b . . . 108.6(9) ? H1143a C1143 H1143c . . . 107.3(10) ? H1143b C1143 H1143c . . . 108.4(8) ? C1141 C1144 H1144a . . . 112.8(8) ? C1141 C1144 H1144b . . . 111.2(7) ? C1141 C1144 H1144c . . . 111.3(9) ? H1144a C1144 H1144b . . . 107.7(10) ? H1144a C1144 H1144c . . . 107.6(8) ? H1144b C1144 H1144c . . . 106.0(8) ? C114 C115 C116 . . . 121.7(7) ? C114 C115 H115 . . . 119.4(7) ? C116 C115 H115 . . . 118.9(7) ? C111 C116 C115 . . . 121.1(6) ? C111 C116 S11 . . . 118.8(5) ? C115 C116 S11 . . . 119.7(6) ? C116 S11 C142 . . . 105.3(3) ? Rb1 O121 C121 . . . 133.6(4) ? O121 C121 C122 . . . 120.9(7) ? O121 C121 C126 . . . 121.8(6) ? C122 C121 C126 . . . 117.3(6) ? C121 C122 C123 . . . 120.1(7) ? C121 C122 S13 . . . 120.0(5) ? C123 C122 S13 . . . 119.5(5) ? C122 C123 C124 . . . 123.1(6) ? C122 C123 H123 . . . 118.2(7) ? C124 C123 H123 . . . 118.7(6) ? C123 C124 C1241 . . . 120.2(6) ? C123 C124 C125 . . . 116.1(5) ? C1241 C124 C125 . . . 123.8(7) ? C124 C1241 C1242 . . . 110.2(6) ? C124 C1241 C1243 . . . 110.9(6) ? C124 C1241 C1244 . . . 111.9(6) ? C1242 C1241 C1243 . . . 108.7(6) ? C1242 C1241 C1244 . . . 106.8(7) ? C1243 C1241 C1244 . . . 108.2(7) ? C1241 C1242 H1242a . . . 111.9(8) ? C1241 C1242 H1242b . . . 110.2(8) ? C1241 C1242 H1242c . . . 107.8(7) ? H1242a C1242 H1242b . . . 111.8(8) ? H1242a C1242 H1242c . . . 108.7(9) ? H1242b C1242 H1242c . . . 106.4(8) ? C1241 C1243 H1243a . . . 112.2(8) ? C1241 C1243 H1243b . . . 110.7(7) ? C1241 C1243 H1243c . . . 111.3(7) ? H1243a C1243 H1243b . . . 107.7(8) ? H1243a C1243 H1243c . . . 108.2(7) ? H1243b C1243 H1243c . . . 106.5(8) ? C1241 C1244 H1244a . . . 110.6(7) ? C1241 C1244 H1244b . . . 110.3(8) ? C1241 C1244 H1244c . . . 109.5(8) ? H1244a C1244 H1244b . . . 109.5(9) ? H1244a C1244 H1244c . . . 108.5(9) ? H1244b C1244 H1244c . . . 108.3(8) ? C124 C125 C126 . . . 121.5(7) ? C124 C125 H125 . . . 117.9(6) ? C126 C125 H125 . . . 120.6(7) ? C121 C126 C125 . . . 121.8(6) ? C121 C126 S12 . . . 120.2(4) ? C125 C126 S12 . . . 117.9(6) ? C112 S12 C126 . . . 101.6(3) ? O131 C131 C132 . . . 121.8(6) ? O131 C131 C136 . . . 120.7(6) ? C132 C131 C136 . . . 117.5(5) ? C131 C132 C133 . . . 120.2(6) ? C131 C132 S14 . . . 121.1(4) ? C133 C132 S14 . . . 118.5(5) ? C132 C133 C134 . . . 123.0(6) ? C132 C133 H133 . . . 118.9(6) ? C134 C133 H133 . . . 118.1(5) ? C133 C134 C1341 . . . 124.4(6) ? C133 C134 C135 . . . 116.3(5) ? C1341 C134 C135 . . . 119.3(6) ? C134 C1341 C1342 . . . 109.6(5) ? C134 C1341 C1343 . . . 111.7(5) ? C134 C1341 C1344 . . . 109.7(6) ? C1342 C1341 C1343 . . . 107.2(7) ? C1342 C1341 C1344 . . . 109.6(6) ? C1343 C1341 C1344 . . . 109.0(6) ? C1341 C1342 H1342a . . . 110.9(7) ? C1341 C1342 H1342b . . . 110.0(7) ? C1341 C1342 H1342c . . . 111.5(8) ? H1342a C1342 H1342b . . . 107.8(9) ? H1342a C1342 H1342c . . . 108.0(8) ? H1342b C1342 H1342c . . . 108.6(8) ? C1341 C1343 H1343a . . . 111.4(7) ? C1341 C1343 H1343b . . . 110.4(8) ? C1341 C1343 H1343c . . . 111.0(7) ? H1343a C1343 H1343b . . . 106.7(8) ? H1343a C1343 H1343c . . . 109.5(9) ? H1343b C1343 H1343c . . . 107.8(8) ? C1341 C1344 H1344a . . . 113.6(8) ? C1341 C1344 H1344b . . . 111.8(7) ? C1341 C1344 H1344c . . . 111.1(7) ? H1344a C1344 H1344b . . . 108.1(8) ? H1344a C1344 H1344c . . . 106.9(8) ? H1344b C1344 H1344c . . . 104.8(9) ? C134 C135 C136 . . . 122.4(6) ? C134 C135 H135 . . . 119.1(5) ? C136 C135 H135 . . . 118.5(7) ? C131 C136 C135 . . . 120.5(6) ? C131 C136 S13 . . . 121.1(4) ? C135 C136 S13 . . . 118.0(5) ? C122 S13 C136 . . . 104.9(4) ? O141 C141 C142 . . . 121.4(6) ? O141 C141 C146 . . . 122.6(7) ? C142 C141 C146 . . . 116.0(6) ? S11 C142 C141 . . . 121.1(5) ? S11 C142 C143 . . . 117.4(6) ? C141 C142 C143 . . . 121.3(6) ? C142 C143 C144 . . . 122.5(7) ? C142 C143 H143 . . . 119.0(6) ? C144 C143 H143 . . . 118.5(6) ? C143 C144 C1441 . . . 121.1(7) ? C143 C144 C145 . . . 115.9(6) ? C1441 C144 C145 . . . 123.0(6) ? C144 C1441 C1442 . . . 108.7(5) ? C144 C1441 C1443 . . . 112.6(7) ? C144 C1441 C1444 . . . 110.5(6) ? C1442 C1441 C1443 . . . 109.6(8) ? C1442 C1441 C1444 . . . 107.5(8) ? C1443 C1441 C1444 . . . 107.8(7) ? C1441 C1442 H1442a . . . 112.0(7) ? C1441 C1442 H1442b . . . 109.3(9) ? C1441 C1442 H1442c . . . 114.3(11) ? H1442a C1442 H1442b . . . 103.3(11) ? H1442a C1442 H1442c . . . 110.1(11) ? H1442b C1442 H1442c . . . 107.1(8) ? C1441 C1443 H1443a . . . 113.5(12) ? C1441 C1443 H1443b . . . 113.6(7) ? C1441 C1443 H1443c . . . 109.3(11) ? H1443a C1443 H1443b . . . 110.3(14) ? H1443a C1443 H1443c . . . 104.1(8) ? H1443b C1443 H1443c . . . 105.3(12) ? C1441 C1444 H1444a . . . 111.1(9) ? C1441 C1444 H1444b . . . 110.1(9) ? C1441 C1444 H1444c . . . 110.5(6) ? H1444a C1444 H1444b . . . 108.1(7) ? H1444a C1444 H1444c . . . 109.0(11) ? H1444b C1444 H1444c . . . 108.1(10) ? C144 C145 C146 . . . 122.7(6) ? C144 C145 H145 . . . 117.8(6) ? C146 C145 H145 . . . 119.4(7) ? C141 C146 C145 . . . 121.5(7) ? C141 C146 S14 . . . 120.4(5) ? C145 C146 S14 . . . 118.1(5) ? C132 S14 C146 . . . 105.0(3) ? O211 C211 C212 . . . 122.5(6) ? O211 C211 C216 . . . 122.6(7) ? C212 C211 C216 . . . 114.8(6) ? C211 C212 C213 . . . 122.1(7) ? C211 C212 S22 . . . 120.0(6) ? C213 C212 S22 . . . 117.6(6) ? C212 C213 C214 . . . 122.3(7) ? C212 C213 H213 . . . 120.2(7) ? C214 C213 H213 . . . 117.5(7) ? C213 C214 C2141 . . . 120.8(7) ? C213 C214 C215 . . . 115.7(7) ? C2141 C214 C215 . . . 123.4(7) ? C214 C2141 C2142 . . . 103.3(8) ? C214 C2141 C2143 . . . 107.4(8) ? C214 C2141 C2144 . . . 115.5(9) ? C214 C2141 C2142' . . . 118.9(9) ? C214 C2141 C2143' . . . 114(3) ? C214 C2141 C2144' . . . 106.8(12) ? C2142 C2141 C2143 . . . 106.8(10) ? C2142 C2141 C2144 . . . 125.0(12) ? C2142 C2141 C2142' . . . 18.8(9) ? C2142 C2141 C2143' . . . 120(3) ? C2142 C2141 C2144' . . . 89.4(13) ? C2143 C2141 C2144 . . . 97.3(8) ? C2143 C2141 C2142' . . . 91.2(10) ? C2143 C2141 C2143' . . . 19(3) ? C2143 C2141 C2144' . . . 137.2(10) ? C2144 C2141 C2142' . . . 119.0(12) ? C2144 C2141 C2143' . . . 78(3) ? C2144 C2141 C2144' . . . 44.1(10) ? C2142' C2141 C2143' . . . 102(3) ? C2142' C2141 C2144' . . . 94.3(14) ? C2143' C2141 C2144' . . . 119(3) ? C2141 C2142 C2142' . . . 64(3) ? C2141 C2142 H2142a . . . 110.5(17) ? C2141 C2142 H2142b . . . 110.7(15) ? C2141 C2142 H2142c . . . 103.6(11) ? C2141 C2142 H2142'a . . . 90.2(12) ? C2141 C2142 H2142'b . . . 127(3) ? C2141 C2142 H2142'c . . . 89.8(8) ? C2142' C2142 H2142a . . . 96(4) ? C2142' C2142 H2142b . . . 154(4) ? C2142' C2142 H2142c . . . 50(3) ? C2142' C2142 H2142'a . . . 59(3) ? C2142' C2142 H2142'b . . . 133(5) ? C2142' C2142 H2142'c . . . 33(3) ? H2142a C2142 H2142b . . . 109.5(14) ? H2142a C2142 H2142c . . . 111.0(19) ? H2142a C2142 H2142'a . . . 36.9(8) ? H2142a C2142 H2142'b . . . 115(2) ? H2142a C2142 H2142'c . . . 107.2(16) ? H2142b C2142 H2142c . . . 111(2) ? H2142b C2142 H2142'a . . . 146.4(17) ? H2142b C2142 H2142'b . . . 27.3(11) ? H2142b C2142 H2142'c . . . 127(2) ? H2142c C2142 H2142'a . . . 87.4(14) ? H2142c C2142 H2142'b . . . 85(2) ? H2142c C2142 H2142'c . . . 17.3(4) ? H2142'a C2142 H2142'b . . . 143(3) ? H2142'a C2142 H2142'c . . . 76.8(10) ? H2142'b C2142 H2142'c . . . 102(2) ? C2141 C2143 C2143' . . . 38(4) ? C2141 C2143 H2143a . . . 108.1(11) ? C2141 C2143 H2143b . . . 110.1(9) ? C2141 C2143 H2143c . . . 106.5(12) ? C2141 C2143 H2143'b . . . 82(2) ? C2141 C2143 H2143'c . . . 70.0(7) ? C2143' C2143 H2143a . . . 84(5) ? C2143' C2143 H2143b . . . 147(4) ? C2143' C2143 H2143c . . . 89(5) ? C2143' C2143 H2143'b . . . 71(6) ? C2143' C2143 H2143'c . . . 45(5) ? H2143a C2143 H2143b . . . 109.4(15) ? H2143a C2143 H2143c . . . 110.2(10) ? H2143a C2143 H2143'b . . . 30.3(14) ? H2143a C2143 H2143'c . . . 99.3(9) ? H2143b C2143 H2143c . . . 112.4(14) ? H2143b C2143 H2143'b . . . 106(3) ? H2143b C2143 H2143'c . . . 149.0(13) ? H2143c C2143 H2143'b . . . 134(2) ? H2143c C2143 H2143'c . . . 43.9(6) ? H2143'b C2143 H2143'c . . . 105(3) ? C2141 C2144 C2143' . . . 45.2(16) ? C2141 C2144 C2144' . . . 75.8(16) ? C2141 C2144 H2144a . . . 108.3(10) ? C2141 C2144 H2144b . . . 107.5(14) ? C2141 C2144 H2144c . . . 114.9(13) ? C2141 C2144 H2143'a . . . 77.7(10) ? C2141 C2144 H2144'b . . . 107.6(9) ? C2141 C2144 H2144'c . . . 95.2(8) ? C2143' C2144 C2144' . . . 118(2) ? C2143' C2144 H2144a . . . 152(2) ? C2143' C2144 H2144b . . . 78(2) ? C2143' C2144 H2144c . . . 94(2) ? C2143' C2144 H2143'a . . . 43.6(19) ? C2143' C2144 H2144'b . . . 150(2) ? C2143' C2144 H2144'c . . . 117(2) ? C2144' C2144 H2144a . . . 43.6(15) ? C2144' C2144 H2144b . . . 149(2) ? C2144' C2144 H2144c . . . 98(2) ? C2144' C2144 H2143'a . . . 150(2) ? C2144' C2144 H2144'b . . . 46.6(15) ? C2144' C2144 H2144'c . . . 41.9(15) ? H2144a C2144 H2144b . . . 109.9(14) ? H2144a C2144 H2144c . . . 108.4(17) ? H2144a C2144 H2143'a . . . 137.1(15) ? H2144a C2144 H2144'b . . . 4.8(2) ? H2144a C2144 H2144'c . . . 66.6(9) ? H2144b C2144 H2144c . . . 107.7(11) ? H2144b C2144 H2143'a . . . 34.3(6) ? H2144b C2144 H2144'b . . . 105.9(12) ? H2144b C2144 H2144'c . . . 156.7(13) ? H2144c C2144 H2143'a . . . 106.5(12) ? H2144c C2144 H2144'b . . . 112.7(15) ? H2144c C2144 H2144'c . . . 55.7(8) ? H2143'a C2144 H2144'b . . . 132.4(13) ? H2143'a C2144 H2144'c . . . 156.3(13) ? H2144'b C2144 H2144'c . . . 71.3(8) ? C2141 C2142' C2142 . . . 97(3) ? C2141 C2142' H2142a . . . 110.5(16) ? C2141 C2142' H2142b . . . 95.2(12) ? C2141 C2142' H2142c . . . 136(2) ? C2141 C2142' H2142'a . . . 106.4(18) ? C2141 C2142' H2142'b . . . 106.9(16) ? C2141 C2142' H2142'c . . . 119.0(13) ? C2142 C2142' H2142a . . . 57(3) ? C2142 C2142' H2142b . . . 17(3) ? C2142 C2142' H2142c . . . 97(4) ? C2142 C2142' H2142'a . . . 93(3) ? C2142 C2142' H2142'b . . . 23(3) ? C2142 C2142' H2142'c . . . 130(4) ? H2142a C2142' H2142b . . . 73.8(8) ? H2142a C2142' H2142c . . . 112.6(17) ? H2142a C2142' H2142'a . . . 36.2(6) ? H2142a C2142' H2142'b . . . 74.3(10) ? H2142a C2142' H2142'c . . . 126.4(18) ? H2142b C2142' H2142c . . . 86.6(16) ? H2142b C2142' H2142'a . . . 110.0(12) ? H2142b C2142' H2142'b . . . 12.5(4) ? H2142b C2142' H2142'c . . . 118.3(19) ? H2142c C2142' H2142'a . . . 115(2) ? H2142c C2142' H2142'b . . . 75.3(17) ? H2142c C2142' H2142'c . . . 32.7(8) ? H2142'a C2142' H2142'b . . . 109.7(15) ? H2142'a C2142' H2142'c . . . 107.0(19) ? H2142'b C2142' H2142'c . . . 108(2) ? C2141 C2143' C2143 . . . 123(5) ? C2141 C2143' C2144 . . . 57(3) ? C2141 C2143' H2143a . . . 138(5) ? C2141 C2143' H2143c . . . 131(5) ? C2141 C2143' H2143'a . . . 88(4) ? C2141 C2143' H2143'b . . . 124(6) ? C2141 C2143' H2143'c . . . 104(5) ? C2143 C2143' C2144 . . . 176(7) ? C2143 C2143' H2143a . . . 59(5) ? C2143 C2143' H2143c . . . 55(4) ? C2143 C2143' H2143'a . . . 139(7) ? C2143 C2143' H2143'b . . . 28(3) ? C2143 C2143' H2143'c . . . 108(6) ? C2144 C2143' H2143a . . . 125(4) ? C2144 C2143' H2143c . . . 121(5) ? C2144 C2143' H2143'a . . . 45(2) ? C2144 C2143' H2143'b . . . 156(7) ? C2144 C2143' H2143'c . . . 68(4) ? H2143a C2143' H2143c . . . 87(4) ? H2143a C2143' H2143'a . . . 80(3) ? H2143a C2143' H2143'b . . . 36(3) ? H2143a C2143' H2143'c . . . 116(4) ? H2143c C2143' H2143'a . . . 126(4) ? H2143c C2143' H2143'b . . . 78(5) ? H2143c C2143' H2143'c . . . 53(3) ? H2143'a C2143' H2143'b . . . 114(7) ? H2143'a C2143' H2143'c . . . 86(4) ? H2143'b C2143' H2143'c . . . 127(7) ? C2141 C2144' C2144 . . . 60.1(16) ? C2141 C2144' H2144a . . . 102(3) ? C2141 C2144' H2144'a . . . 111(2) ? C2141 C2144' H2144'b . . . 112(3) ? C2141 C2144' H2144'c . . . 108(2) ? C2144 C2144' H2144a . . . 53.1(16) ? C2144 C2144' H2144'a . . . 168(3) ? C2144 C2144' H2144'b . . . 69.5(17) ? C2144 C2144' H2144'c . . . 83.7(18) ? H2144a C2144' H2144'a . . . 126(3) ? H2144a C2144' H2144'b . . . 17.1(6) ? H2144a C2144' H2144'c . . . 100(2) ? H2144'a C2144' H2144'b . . . 109(3) ? H2144'a C2144' H2144'c . . . 108(3) ? H2144'b C2144' H2144'c . . . 109(2) ? C214 C215 C216 . . . 123.0(7) ? C214 C215 H215 . . . 116.7(7) ? C216 C215 H215 . . . 120.4(8) ? C211 C216 C215 . . . 121.9(7) ? C211 C216 S21 . . . 119.1(5) ? C215 C216 S21 . . . 119.0(5) ? C216 S21 C242 . . . 101.8(3) ? Rb3 O221 C221 . . . 140.8(4) ? O221 C221 C222 . . . 120.0(6) ? O221 C221 C226 . . . 121.6(5) ? C222 C221 C226 . . . 118.4(7) ? C221 C222 C223 . . . 119.8(6) ? C221 C222 S23 . . . 120.5(6) ? C223 C222 S23 . . . 119.6(4) ? C222 C223 C224 . . . 122.0(6) ? C222 C223 H223 . . . 118.0(7) ? C224 C223 H223 . . . 120.0(7) ? C223 C224 C2241 . . . 119.6(6) ? C223 C224 C225 . . . 117.3(7) ? C2241 C224 C225 . . . 122.9(7) ? C224 C2241 C2242 . . . 110.2(9) ? C224 C2241 C2243 . . . 107.2(11) ? C224 C2241 C2244 . . . 107.9(10) ? C224 C2241 C2242' . . . 105.4(11) ? C224 C2241 C2243' . . . 116.0(8) ? C224 C2241 C2244' . . . 112.1(9) ? C2242 C2241 C2243 . . . 134.5(12) ? C2242 C2241 C2244 . . . 76.6(14) ? C2242 C2241 C2242' . . . 35.5(11) ? C2242 C2241 C2243' . . . 108.4(10) ? C2242 C2241 C2244' . . . 109.1(11) ? C2243 C2241 C2244 . . . 115.1(14) ? C2243 C2241 C2242' . . . 109.5(12) ? C2243 C2241 C2243' . . . 29.1(10) ? C2243 C2241 C2244' . . . 78.8(11) ? C2244 C2241 C2242' . . . 111.2(17) ? C2244 C2241 C2243' . . . 129.5(12) ? C2244 C2241 C2244' . . . 37.5(13) ? C2242' C2241 C2243' . . . 80.4(11) ? C2242' C2241 C2244' . . . 137.1(14) ? C2243' C2241 C2244' . . . 100.5(9) ? C2241 C2242 C2244 . . . 52.8(11) ? C2241 C2242 C2242' . . . 78(2) ? C2241 C2242 H2242a . . . 113.6(16) ? C2241 C2242 H2242b . . . 107.3(14) ? C2241 C2242 H2242c . . . 109.3(14) ? C2241 C2242 H2242'b . . . 127.3(17) ? C2241 C2242 H2242'c . . . 103.9(11) ? C2244 C2242 C2242' . . . 130(3) ? C2244 C2242 H2242a . . . 161(2) ? C2244 C2242 H2242b . . . 66.1(12) ? C2244 C2242 H2242c . . . 87.7(14) ? C2244 C2242 H2242'b . . . 138.6(14) ? C2244 C2242 H2242'c . . . 120.3(14) ? C2242' C2242 H2242a . . . 45(2) ? C2242' C2242 H2242b . . . 153(2) ? C2242' C2242 H2242c . . . 99(2) ? C2242' C2242 H2242'b . . . 78(2) ? C2242' C2242 H2242'c . . . 55.3(18) ? H2242a C2242 H2242b . . . 112.0(16) ? H2242a C2242 H2242c . . . 110.9(17) ? H2242a C2242 H2242'b . . . 34.2(7) ? H2242a C2242 H2242'c . . . 73.9(11) ? H2242b C2242 H2242c . . . 103.1(15) ? H2242b C2242 H2242'b . . . 77.8(11) ? H2242b C2242 H2242'c . . . 142(2) ? H2242c C2242 H2242'b . . . 121(2) ? H2242c C2242 H2242'c . . . 44.5(6) ? H2242'b C2242 H2242'c . . . 100.4(16) ? C2241 C2243 C2243' . . . 88(2) ? C2241 C2243 C2244' . . . 55.5(9) ? C2241 C2243 H2243a . . . 120.0(15) ? C2241 C2243 H2243b . . . 107.7(17) ? C2241 C2243 H2243c . . . 109.5(19) ? C2241 C2243 H2243'a . . . 150(2) ? C2241 C2243 H2243'c . . . 101.3(15) ? C2243' C2243 C2244' . . . 126(2) ? C2243' C2243 H2243a . . . 150(3) ? C2243' C2243 H2243b . . . 48.6(15) ? C2243' C2243 H2243c . . . 63.9(18) ? C2243' C2243 H2243'a . . . 76.7(18) ? C2243' C2243 H2243'c . . . 38.2(14) ? C2244' C2243 H2243a . . . 82.5(14) ? C2244' C2243 H2243b . . . 163.1(17) ? C2244' C2243 H2243c . . . 90.1(14) ? C2244' C2243 H2243'a . . . 153(2) ? C2244' C2243 H2243'c . . . 105.8(13) ? H2243a C2243 H2243b . . . 107(2) ? H2243a C2243 H2243c . . . 111(2) ? H2243a C2243 H2243'a . . . 73.5(19) ? H2243a C2243 H2243'c . . . 132.6(17) ? H2243b C2243 H2243c . . . 98.6(14) ? H2243b C2243 H2243'a . . . 43.2(9) ? H2243b C2243 H2243'c . . . 78.0(11) ? H2243c C2243 H2243'a . . . 86.8(14) ? H2243c C2243 H2243'c . . . 25.7(6) ? H2243'a C2243 H2243'c . . . 82.3(13) ? C2241 C2244 C2242 . . . 50.6(10) ? C2241 C2244 C2244' . . . 78.1(18) ? C2241 C2244 H2244a . . . 120(2) ? C2241 C2244 H2244b . . . 109(2) ? C2241 C2244 H2244c . . . 113.1(17) ? C2241 C2244 H2244'a . . . 123(3) ? C2242 C2244 C2244' . . . 121(2) ? C2242 C2244 H2244a . . . 85(2) ? C2242 C2244 H2244b . . . 158(2) ? C2242 C2244 H2244c . . . 97(2) ? C2242 C2244 H2244'a . . . 170(3) ? C2244' C2244 H2244a . . . 152(3) ? C2244' C2244 H2244b . . . 49.6(17) ? C2244' C2244 H2244c . . . 76(2) ? C2244' C2244 H2244'a . . . 58(2) ? H2244a C2244 H2244b . . . 102(2) ? H2244a C2244 H2244c . . . 111(3) ? H2244a C2244 H2244'a . . . 94(2) ? H2244b C2244 H2244c . . . 99(2) ? H2244b C2244 H2244'a . . . 13.7(5) ? H2244c C2244 H2244'a . . . 92(2) ? C2241 C2242' C2242 . . . 66(2) ? C2241 C2242' H2242a . . . 118(2) ? C2241 C2242' H2242c . . . 83.6(14) ? C2241 C2242' H2242'a . . . 123(3) ? C2241 C2242' H2242'b . . . 101.8(16) ? C2241 C2242' H2242'c . . . 105(2) ? C2242 C2242' H2242a . . . 64(2) ? C2242 C2242' H2242c . . . 42.1(15) ? C2242 C2242' H2242'a . . . 152(3) ? C2242 C2242' H2242'b . . . 49.6(15) ? C2242 C2242' H2242'c . . . 73(2) ? H2242a C2242' H2242c . . . 84(2) ? H2242a C2242' H2242'a . . . 90(3) ? H2242a C2242' H2242'b . . . 16.6(8) ? H2242a C2242' H2242'c . . . 94(3) ? H2242c C2242' H2242'a . . . 152(3) ? H2242c C2242' H2242'b . . . 76.8(15) ? H2242c C2242' H2242'c . . . 31.7(9) ? H2242'a C2242' H2242'b . . . 103(3) ? H2242'a C2242' H2242'c . . . 122(3) ? H2242'b C2242' H2242'c . . . 95(2) ? C2241 C2243' C2243 . . . 63.2(16) ? C2241 C2243' H2243b . . . 110.2(12) ? C2241 C2243' H2243c . . . 100.0(10) ? C2241 C2243' H2243'a . . . 110.5(12) ? C2241 C2243' H2243'b . . . 109.0(11) ? C2241 C2243' H2243'c . . . 118.2(12) ? C2243 C2243' H2243b . . . 84(2) ? C2243 C2243' H2243c . . . 69.9(19) ? C2243 C2243' H2243'a . . . 51.8(18) ? C2243 C2243' H2243'b . . . 141(2) ? C2243 C2243' H2243'c . . . 112(2) ? H2243b C2243' H2243c . . . 125.1(19) ? H2243b C2243' H2243'a . . . 47.1(9) ? H2243b C2243' H2243'b . . . 62.0(10) ? H2243b C2243' H2243'c . . . 131.2(14) ? H2243c C2243' H2243'a . . . 80.0(12) ? H2243c C2243' H2243'b . . . 145.1(14) ? H2243c C2243' H2243'c . . . 42.0(6) ? H2243'a C2243' H2243'b . . . 106.5(14) ? H2243'a C2243' H2243'c . . . 106.7(13) ? H2243'b C2243' H2243'c . . . 105.2(13) ? C2241 C2244' C2243 . . . 45.7(8) ? C2241 C2244' C2244 . . . 64.4(18) ? C2241 C2244' H2244b . . . 111.1(16) ? C2241 C2244' H2244c . . . 92.7(13) ? C2241 C2244' H2244'a . . . 111.1(15) ? C2241 C2244' H2244'b . . . 109.2(15) ? C2241 C2244' H2244'c . . . 115.4(16) ? C2243 C2244' C2244 . . . 109(2) ? C2243 C2244' H2244b . . . 142.0(18) ? C2243 C2244' H2244c . . . 114.1(14) ? C2243 C2244' H2244'a . . . 152.0(17) ? C2243 C2244' H2244'b . . . 75.8(12) ? C2243 C2244' H2244'c . . . 97.0(12) ? C2244 C2244' H2244b . . . 68.6(17) ? C2244 C2244' H2244c . . . 50.4(18) ? C2244 C2244' H2244'a . . . 57.4(16) ? C2244 C2244' H2244'b . . . 152(2) ? C2244 C2244' H2244'c . . . 101(3) ? H2244b C2244' H2244c . . . 93.4(15) ? H2244b C2244' H2244'a . . . 16.3(3) ? H2244b C2244' H2244'b . . . 90.5(18) ? H2244b C2244' H2244'c . . . 121(2) ? H2244c C2244' H2244'a . . . 77.2(13) ? H2244c C2244' H2244'b . . . 155(2) ? H2244c C2244' H2244'c . . . 51.1(10) ? H2244'a C2244' H2244'b . . . 105.3(18) ? H2244'a C2244' H2244'c . . . 109.2(18) ? H2244'b C2244' H2244'c . . . 106.1(18) ? C224 C225 C226 . . . 122.2(7) ? C224 C225 H225 . . . 120.5(8) ? C226 C225 H225 . . . 117.2(6) ? C221 C226 C225 . . . 120.1(6) ? C221 C226 S22 . . . 120.2(6) ? C225 C226 S22 . . . 119.6(6) ? C212 S22 C226 . . . 104.1(4) ? Rb2 O231 Rb3 . . . 17.52(6) ? Rb2 O231 C231 . . . 131.3(4) ? Rb3 O231 C231 . . . 137.0(4) ? O231 C231 C232 . . . 123.1(6) ? O231 C231 C236 . . . 120.0(7) ? C232 C231 C236 . . . 116.9(6) ? C231 C232 C233 . . . 121.6(6) ? C231 C232 S24 . . . 119.2(5) ? C233 C232 S24 . . . 119.2(6) ? C232 C233 C234 . . . 121.8(8) ? C232 C233 H233 . . . 118.8(6) ? C234 C233 H233 . . . 119.3(7) ? C233 C234 C2341 . . . 122.8(7) ? C233 C234 C235 . . . 116.7(7) ? C2341 C234 C235 . . . 120.5(6) ? C234 C2341 C2342 . . . 119.2(12) ? C234 C2341 C2343 . . . 116.6(8) ? C234 C2341 C2344 . . . 105.5(7) ? C234 C2341 C2342' . . . 105.8(8) ? C234 C2341 C2343' . . . 110.5(8) ? C234 C2341 C2344' . . . 110(2) ? C2342 C2341 C2343 . . . 123.3(14) ? C2342 C2341 C2344 . . . 87.7(11) ? C2342 C2341 C2342' . . . 25.3(11) ? C2342 C2341 C2343' . . . 114.8(13) ? C2342 C2341 C2344' . . . 85(2) ? C2343 C2341 C2344 . . . 86.5(10) ? C2343 C2341 C2342' . . . 126.6(10) ? C2343 C2341 C2343' . . . 31.4(10) ? C2343 C2341 C2344' . . . 84(3) ? C2344 C2341 C2342' . . . 112.6(8) ? C2344 C2341 C2343' . . . 117.2(10) ? C2344 C2341 C2344' . . . 5(2) ? C2342' C2341 C2343' . . . 104.8(9) ? C2342' C2341 C2344' . . . 110(2) ? C2343' C2341 C2344' . . . 115(3) ? C2341 C2342 C2342' . . . 88(2) ? C2341 C2342 C2344' . . . 47.3(19) ? C2341 C2342 H2342a . . . 111.3(17) ? C2341 C2342 H2342b . . . 106.8(17) ? C2341 C2342 H2342c . . . 123(2) ? C2341 C2342 H2342'a . . . 115.4(17) ? C2341 C2342 H2342'c . . . 120(2) ? C2342' C2342 C2344' . . . 135(3) ? C2342' C2342 H2342a . . . 116(4) ? C2342' C2342 H2342b . . . 19.4(13) ? C2342' C2342 H2342c . . . 110(3) ? C2342' C2342 H2342'a . . . 63(2) ? C2342' C2342 H2342'c . . . 71(2) ? C2344' C2342 H2342a . . . 83(3) ? C2344' C2342 H2342b . . . 153(2) ? C2344' C2342 H2342c . . . 101(3) ? C2344' C2342 H2342'a . . . 125(3) ? C2344' C2342 H2342'c . . . 131(3) ? H2342a C2342 H2342b . . . 104(2) ? H2342a C2342 H2342c . . . 108(2) ? H2342a C2342 H2342'a . . . 53.7(14) ? H2342a C2342 H2342'c . . . 129(2) ? H2342b C2342 H2342c . . . 101.9(18) ? H2342b C2342 H2342'a . . . 51.2(12) ? H2342b C2342 H2342'c . . . 64.6(14) ? H2342c C2342 H2342'a . . . 121(2) ? H2342c C2342 H2342'c . . . 39.7(9) ? H2342'a C2342 H2342'c . . . 103(2) ? C2341 C2343 C2343' . . . 73(2) ? C2341 C2343 C2344' . . . 46(2) ? C2341 C2343 H2343a . . . 104.8(17) ? C2341 C2343 H2343b . . . 112(2) ? C2341 C2343 H2343c . . . 118.4(15) ? C2341 C2343 H2343'b . . . 114.2(19) ? C2341 C2343 H2343'c . . . 100.9(13) ? C2343' C2343 C2344' . . . 118(3) ? C2343' C2343 H2343a . . . 39.7(15) ? C2343' C2343 H2343b . . . 141(2) ? C2343' C2343 H2343c . . . 96(2) ? C2343' C2343 H2343'b . . . 66.7(18) ? C2343' C2343 H2343'c . . . 54.1(15) ? C2344' C2343 H2343a . . . 150(3) ? C2344' C2343 H2343b . . . 85(2) ? C2344' C2343 H2343c . . . 100(2) ? C2344' C2343 H2343'b . . . 143(2) ? C2344' C2343 H2343'c . . . 116.7(18) ? H2343a C2343 H2343b . . . 105.5(16) ? H2343a C2343 H2343c . . . 102(2) ? H2343a C2343 H2343'b . . . 29.3(6) ? H2343a C2343 H2343'c . . . 69.8(12) ? H2343b C2343 H2343c . . . 112(2) ? H2343b C2343 H2343'b . . . 76.4(12) ? H2343b C2343 H2343'c . . . 146(3) ? H2343c C2343 H2343'b . . . 116(2) ? H2343c C2343 H2343'c . . . 42.0(7) ? H2343'b C2343 H2343'c . . . 95.6(18) ? C2341 C2344 C2344' . . . 29(14) ? C2341 C2344 H2344a . . . 115.1(8) ? C2341 C2344 H2344b . . . 114.9(10) ? C2341 C2344 H2344c . . . 113.3(10) ? C2341 C2344 H2344'a . . . 106.1(10) ? C2341 C2344 H2344'b . . . 106.2(11) ? C2341 C2344 H2344'c . . . 98.3(9) ? C2344' C2344 H2344a . . . 129(14) ? C2344' C2344 H2344b . . . 126(17) ? C2344' C2344 H2344c . . . 84(14) ? C2344' C2344 H2344'a . . . 116(14) ? C2344' C2344 H2344'b . . . 114(16) ? C2344' C2344 H2344'c . . . 69(14) ? H2344a C2344 H2344b . . . 97.9(10) ? H2344a C2344 H2344c . . . 107.3(12) ? H2344a C2344 H2344'a . . . 13.74(18) ? H2344a C2344 H2344'b . . . 111.2(12) ? H2344a C2344 H2344'c . . . 115.9(12) ? H2344b C2344 H2344c . . . 106.9(10) ? H2344b C2344 H2344'a . . . 111.6(11) ? H2344b C2344 H2344'b . . . 13.3(2) ? H2344b C2344 H2344'c . . . 115.8(10) ? H2344c C2344 H2344'a . . . 103.5(13) ? H2344c C2344 H2344'b . . . 103.2(10) ? H2344c C2344 H2344'c . . . 14.98(19) ? H2344'a C2344 H2344'b . . . 124.8(13) ? H2344'a C2344 H2344'c . . . 109.1(13) ? H2344'b C2344 H2344'c . . . 109.1(9) ? C2341 C2342' C2342 . . . 67(2) ? C2341 C2342' H2342a . . . 85.0(8) ? C2341 C2342' H2342b . . . 159(2) ? C2341 C2342' H2342c . . . 93.2(9) ? C2341 C2342' H2342'a . . . 112.8(11) ? C2341 C2342' H2342'b . . . 111.4(10) ? C2341 C2342' H2342'c . . . 108.7(12) ? C2342 C2342' H2342a . . . 38(3) ? C2342 C2342' H2342b . . . 132(3) ? C2342 C2342' H2342c . . . 42(2) ? C2342 C2342' H2342'a . . . 80(3) ? C2342 C2342' H2342'b . . . 174(3) ? C2342 C2342' H2342'c . . . 68(2) ? H2342a C2342' H2342b . . . 106(2) ? H2342a C2342' H2342c . . . 69.2(6) ? H2342a C2342' H2342'a . . . 41.9(6) ? H2342a C2342' H2342'b . . . 147.2(15) ? H2342a C2342' H2342'c . . . 91.9(10) ? H2342b C2342' H2342c . . . 107.4(16) ? H2342b C2342' H2342'a . . . 68.6(18) ? H2342b C2342' H2342'b . . . 50.8(14) ? H2342b C2342' H2342'c . . . 89.3(15) ? H2342c C2342' H2342'a . . . 98.8(10) ? H2342c C2342' H2342'b . . . 134.2(12) ? H2342c C2342' H2342'c . . . 26.2(4) ? H2342'a C2342' H2342'b . . . 105.6(14) ? H2342'a C2342' H2342'c . . . 110.2(12) ? H2342'b C2342' H2342'c . . . 108.1(13) ? C2341 C2343' C2343 . . . 75(2) ? C2341 C2343' H2343a . . . 138.5(18) ? C2341 C2343' H2343c . . . 98.5(11) ? C2341 C2343' H2343'a . . . 110.0(15) ? C2341 C2343' H2343'b . . . 113.1(14) ? C2341 C2343' H2343'c . . . 114.0(13) ? C2343 C2343' H2343a . . . 90(2) ? C2343 C2343' H2343c . . . 46.0(16) ? C2343 C2343' H2343'a . . . 167(2) ? C2343 C2343' H2343'b . . . 62.7(16) ? C2343 C2343' H2343'c . . . 83(2) ? H2343a C2343' H2343c . . . 98(2) ? H2343a C2343' H2343'a . . . 78.9(16) ? H2343a C2343' H2343'b . . . 30.3(6) ? H2343a C2343' H2343'c . . . 102(2) ? H2343c C2343' H2343'a . . . 140.6(16) ? H2343c C2343' H2343'b . . . 87.7(13) ? H2343c C2343' H2343'c . . . 36.6(6) ? H2343'a C2343' H2343'b . . . 104.7(14) ? H2343'a C2343' H2343'c . . . 105.0(15) ? H2343'b C2343' H2343'c . . . 109.3(19) ? C2341 C2344' C2342 . . . 47.6(19) ? C2341 C2344' C2343 . . . 50(2) ? C2341 C2344' C2344 . . . 146(16) ? C2341 C2344' H2344a . . . 120(4) ? C2341 C2344' H2344b . . . 120(5) ? C2341 C2344' H2344c . . . 134(6) ? C2341 C2344' H2344'a . . . 114(5) ? C2341 C2344' H2344'b . . . 115(6) ? C2341 C2344' H2344'c . . . 117(5) ? C2342 C2344' C2343 . . . 83(3) ? C2342 C2344' C2344 . . . 141(18) ? C2342 C2344' H2344a . . . 164(5) ? C2342 C2344' H2344b . . . 98(4) ? C2342 C2344' H2344c . . . 102(4) ? C2342 C2344' H2344'a . . . 162(5) ? C2342 C2344' H2344'b . . . 88(4) ? C2342 C2344' H2344'c . . . 89(3) ? C2343 C2344' C2344 . . . 135(16) ? C2343 C2344' H2344a . . . 94(4) ? C2343 C2344' H2344b . . . 164(4) ? C2343 C2344' H2344c . . . 102(5) ? C2343 C2344' H2344'a . . . 84(4) ? C2343 C2344' H2344'b . . . 164(6) ? C2343 C2344' H2344'c . . . 89(5) ? C2344 C2344' H2344a . . . 42(11) ? C2344 C2344' H2344b . . . 44(15) ? C2344 C2344' H2344c . . . 80(14) ? C2344 C2344' H2344'a . . . 51(12) ? C2344 C2344' H2344'b . . . 53(15) ? C2344 C2344' H2344'c . . . 97(15) ? H2344a C2344' H2344b . . . 81(4) ? H2344a C2344' H2344c . . . 94(5) ? H2344a C2344' H2344'a . . . 10.2(8) ? H2344a C2344' H2344'b . . . 91(5) ? H2344a C2344' H2344'c . . . 106(6) ? H2344b C2344' H2344c . . . 94(5) ? H2344b C2344' H2344'a . . . 91(5) ? H2344b C2344' H2344'b . . . 9.9(8) ? H2344b C2344' H2344'c . . . 107(5) ? H2344c C2344' H2344'a . . . 93(6) ? H2344c C2344' H2344'b . . . 94(5) ? H2344c C2344' H2344'c . . . 16.6(10) ? H2344'a C2344' H2344'b . . . 101(5) ? H2344'a C2344' H2344'c . . . 103(6) ? H2344'b C2344' H2344'c . . . 104(5) ? C234 C235 C236 . . . 122.1(6) ? C234 C235 H235 . . . 121.1(7) ? C236 C235 H235 . . . 116.8(8) ? C231 C236 C235 . . . 120.8(7) ? C231 C236 S23 . . . 120.2(6) ? C235 C236 S23 . . . 118.8(5) ? Rb2 S23 C222 . . . 114.8(2) ? Rb2 S23 C236 . . . 95.6(2) ? C222 S23 C236 . . . 99.1(4) ? O241 C241 C242 . . . 121.8(6) ? O241 C241 C246 . . . 122.0(5) ? C242 C241 C246 . . . 116.2(7) ? S21 C242 C241 . . . 119.3(6) ? S21 C242 C243 . . . 119.3(4) ? C241 C242 C243 . . . 121.3(6) ? C242 C243 C244 . . . 122.6(6) ? C242 C243 H243 . . . 117.7(7) ? C244 C243 H243 . . . 119.6(7) ? C243 C244 C2441 . . . 121.4(5) ? C243 C244 C245 . . . 116.6(7) ? C2441 C244 C245 . . . 121.9(6) ? C244 C2441 C2442 . . . 108.8(6) ? C244 C2441 C2443 . . . 112.6(5) ? C244 C2441 C2444 . . . 109.6(7) ? C2442 C2441 C2443 . . . 108.8(7) ? C2442 C2441 C2444 . . . 108.1(6) ? C2443 C2441 C2444 . . . 108.9(7) ? C2441 C2442 H2442a . . . 110.9(7) ? C2441 C2442 H2442b . . . 112.3(8) ? C2441 C2442 H2442c . . . 111.2(6) ? H2442a C2442 H2442b . . . 107.0(7) ? H2442a C2442 H2442c . . . 107.3(10) ? H2442b C2442 H2442c . . . 107.9(8) ? C2441 C2443 H2443a . . . 112.4(6) ? C2441 C2443 H2443b . . . 111.1(7) ? C2441 C2443 H2443c . . . 114.0(9) ? H2443a C2443 H2443b . . . 104.8(9) ? H2443a C2443 H2443c . . . 107.5(8) ? H2443b C2443 H2443c . . . 106.5(7) ? C2441 C2444 H2444a . . . 112.3(9) ? C2441 C2444 H2444b . . . 110.5(7) ? C2441 C2444 H2444c . . . 110.9(8) ? H2444a C2444 H2444b . . . 108.8(10) ? H2444a C2444 H2444c . . . 108.3(8) ? H2444b C2444 H2444c . . . 105.8(9) ? C244 C245 C246 . . . 121.9(6) ? C244 C245 H245 . . . 119.9(7) ? C246 C245 H245 . . . 118.2(6) ? C241 C246 C245 . . . 121.3(5) ? C241 C246 S24 . . . 120.0(6) ? C245 C246 S24 . . . 118.4(5) ? C232 S24 C246 . . . 104.8(3) ? O10 C10 N10 . . . 115.2(15) ? O10 C10 H10 . . . 128.7(18) ? N10 C10 H10 . . . 116.1(12) ? C10 N10 C101 . . . 111.9(8) ? C10 N10 C102 . . . 127.0(11) ? C101 N10 C102 . . . 120.9(10) ? N10 C101 H101a . . . 106.8(10) ? N10 C101 H101b . . . 107.8(8) ? N10 C101 H101c . . . 114.6(9) ? H101a C101 H101b . . . 106.3(10) ? H101a C101 H101c . . . 109.3(8) ? H101b C101 H101c . . . 111.6(11) ? N10 C102 H102a . . . 102.0(9) ? N10 C102 H102b . . . 101.0(14) ? N10 C102 H102c . . . 115.6(14) ? H102a C102 H102b . . . 103.7(16) ? H102a C102 H102c . . . 112.8(19) ? H102b C102 H102c . . . 119.5(12) ? Rb1 O20 C20 . . . 117.8(9) ? Rb1 O20 C20' . . . 149.6(13) ? C20 O20 C20' . . . 47.3(18) ? O20 C20 N20 . . . 114.6(16) ? O20 C20 C20' . . . 54.0(18) ? O20 C20 N20' . . . 111.7(13) ? O20 C20 H20 . . . 116.7(16) ? N20 C20 C20' . . . 61(2) ? N20 C20 N20' . . . 40.7(8) ? N20 C20 H20 . . . 128.2(19) ? C20' C20 N20' . . . 74.5(18) ? C20' C20 H20 . . . 166(2) ? N20' C20 H20 . . . 119.6(16) ? C20 N20 C201 . . . 117.3(18) ? C20 N20 C202 . . . 116.3(18) ? C20 N20 C20' . . . 49.4(18) ? C20 N20 N20' . . . 89.0(16) ? C20 N20 C201' . . . 144.3(18) ? C20 N20 H201'c . . . 120.5(15) ? C201 N20 C202 . . . 124.0(18) ? C201 N20 C20' . . . 166(2) ? C201 N20 N20' . . . 87.3(15) ? C201 N20 C201' . . . 40.2(15) ? C201 N20 H201'c . . . 11.4(7) ? C202 N20 C20' . . . 68(2) ? C202 N20 N20' . . . 108.5(18) ? C202 N20 C201' . . . 97(2) ? C202 N20 H201'c . . . 116.7(15) ? C20' N20 N20' . . . 97.2(18) ? C20' N20 C201' . . . 154(2) ? C20' N20 H201'c . . . 161.3(16) ? N20' N20 C201' . . . 66.7(16) ? N20' N20 H201'c . . . 98.2(14) ? C201' N20 H201'c . . . 44.7(12) ? N20 C201 N20' . . . 39.4(9) ? N20 C201 C201' . . . 67(2) ? N20 C201 H201a . . . 104.7(18) ? N20 C201 H201b . . . 108.6(18) ? N20 C201 H201c . . . 111(2) ? N20 C201 H201'b . . . 110.5(16) ? N20 C201 H201'c . . . 91(5) ? N20' C201 C201' . . . 51(2) ? N20' C201 H201a . . . 142(2) ? N20' C201 H201b . . . 95.4(16) ? N20' C201 H201c . . . 83.4(15) ? N20' C201 H201'b . . . 79.2(12) ? N20' C201 H201'c . . . 129(6) ? C201' C201 H201a . . . 112(3) ? C201' C201 H201b . . . 135(2) ? C201' C201 H201c . . . 45.5(18) ? C201' C201 H201'b . . . 46.7(17) ? C201' C201 H201'c . . . 106(6) ? H201a C201 H201b . . . 113(2) ? H201a C201 H201c . . . 108(2) ? H201a C201 H201'b . . . 115.2(18) ? H201a C201 H201'c . . . 13(3) ? H201b C201 H201c . . . 111(2) ? H201b C201 H201'b . . . 105.1(17) ? H201b C201 H201'c . . . 119(6) ? H201c C201 H201'b . . . 7.7(4) ? H201c C201 H201'c . . . 113(5) ? H201'b C201 H201'c . . . 121(5) ? N20 C202 C20' . . . 45.5(15) ? N20 C202 H202a . . . 98(2) ? N20 C202 H202b . . . 111.4(19) ? N20 C202 H202c . . . 107(3) ? N20 C202 H20' . . . 68.0(19) ? C20' C202 H202a . . . 143(3) ? C20' C202 H202b . . . 96(2) ? C20' C202 H202c . . . 87(3) ? C20' C202 H20' . . . 42.0(14) ? H202a C202 H202b . . . 104(3) ? H202a C202 H202c . . . 103(2) ? H202a C202 H20' . . . 131(3) ? H202b C202 H202c . . . 129(4) ? H202b C202 H20' . . . 125(4) ? H202c C202 H20' . . . 46.1(17) ? O20 C20' C20 . . . 79(2) ? O20 C20' N20 . . . 148(3) ? O20 C20' C202 . . . 145(3) ? O20 C20' N20' . . . 124(2) ? O20 C20' H20' . . . 123(2) ? C20 C20' N20 . . . 70(2) ? C20 C20' C202 . . . 136(3) ? C20 C20' N20' . . . 69.8(19) ? C20 C20' H20' . . . 127(3) ? N20 C20' C202 . . . 67(2) ? N20 C20' N20' . . . 39.1(10) ? N20 C20' H20' . . . 82.1(19) ? C202 C20' N20' . . . 82.3(18) ? C202 C20' H20' . . . 37.7(14) ? N20' C20' H20' . . . 113(2) ? C20 N20' N20 . . . 50.2(13) ? C20 N20' C201 . . . 84.3(12) ? C20 N20' C20' . . . 35.7(14) ? C20 N20' C201' . . . 110.5(14) ? C20 N20' C202' . . . 94(2) ? N20 N20' C201 . . . 53.3(12) ? N20 N20' C20' . . . 43.7(14) ? N20 N20' C201' . . . 64.9(14) ? N20 N20' C202' . . . 144(3) ? C201 N20' C20' . . . 96.1(13) ? C201 N20' C201' . . . 32.5(14) ? C201 N20' C202' . . . 131(2) ? C20' N20' C201' . . . 105.9(15) ? C20' N20' C202' . . . 110(2) ? C201' N20' C202' . . . 143(2) ? N20 C201' C201 . . . 73(2) ? N20 C201' N20' . . . 48.3(13) ? N20 C201' H201c . . . 140(3) ? N20 C201' H201'a . . . 94(2) ? N20 C201' H201'b . . . 152(3) ? N20 C201' H201'c . . . 72.3(15) ? C201 C201' N20' . . . 97(3) ? C201 C201' H201c . . . 68(3) ? C201 C201' H201'a . . . 122(2) ? C201 C201' H201'b . . . 89(3) ? C201 C201' H201'c . . . 14.9(13) ? N20' C201' H201c . . . 126(3) ? N20' C201' H201'a . . . 117(3) ? N20' C201' H201'b . . . 116(2) ? N20' C201' H201'c . . . 105(2) ? H201c C201' H201'a . . . 115(3) ? H201c C201' H201'b . . . 23.4(7) ? H201c C201' H201'c . . . 73(2) ? H201'a C201' H201'b . . . 113(3) ? H201'a C201' H201'c . . . 106.6(19) ? H201'b C201' H201'c . . . 96(2) ? N20' C202' H202'a . . . 126(2) ? N20' C202' H202'b . . . 124(2) ? N20' C202' H202'c . . . 89(2) ? H202'a C202' H202'b . . . 104.7(18) ? H202'a C202' H202'c . . . 102.8(17) ? H202'b C202' H202'c . . . 104(2) ? Rb1 O30 Rb2 . . . 87.4(4) ? Rb1 O30 C30 . . . 122.7(10) ? Rb1 O30 O30' . . . 71.3(6) ? Rb2 O30 C30 . . . 111.0(14) ? Rb2 O30 O30' . . . 52.5(6) ? C30 O30 O30' . . . 78.6(14) ? O30 C30 N30 . . . 129(2) ? O30 C30 O30' . . . 60.4(12) ? O30 C30 C30' . . . 97.0(16) ? O30 C30 N30' . . . 137.3(19) ? O30 C30 C302' . . . 120(2) ? O30 C30 H30 . . . 120.9(18) ? N30 C30 O30' . . . 126.9(13) ? N30 C30 C30' . . . 98.7(12) ? N30 C30 N30' . . . 55.1(11) ? N30 C30 C302' . . . 17.4(12) ? N30 C30 H30 . . . 110.1(17) ? O30' C30 C30' . . . 37.4(8) ? O30' C30 N30' . . . 84.0(13) ? O30' C30 C302' . . . 140.4(17) ? O30' C30 H30 . . . 90.5(17) ? C30' C30 N30' . . . 47.5(12) ? C30' C30 C302' . . . 115.9(14) ? C30' C30 H30 . . . 77.2(15) ? N30' C30 C302' . . . 72.1(15) ? N30' C30 H30 . . . 78.8(14) ? C302' C30 H30 . . . 114(2) ? C30 N30 C301 . . . 117.5(14) ? C30 N30 C302 . . . 124.1(16) ? C30 N30 N30' . . . 73.9(15) ? C30 N30 C302' . . . 114(4) ? C30 N30 H302'a . . . 88.2(11) ? C30 N30 H302'b . . . 164.0(14) ? C30 N30 H302'c . . . 107.0(12) ? C301 N30 C302 . . . 116.1(15) ? C301 N30 N30' . . . 145.2(15) ? C301 N30 C302' . . . 44(5) ? C301 N30 H302'a . . . 76.2(11) ? C301 N30 H302'b . . . 59.8(10) ? C301 N30 H302'c . . . 12.2(9) ? C302 N30 N30' . . . 71.6(15) ? C302 N30 C302' . . . 94(5) ? C302 N30 H302'a . . . 89.7(12) ? C302 N30 H302'b . . . 56.2(10) ? C302 N30 H302'c . . . 127.7(14) ? N30' N30 C302' . . . 165(5) ? N30' N30 H302'a . . . 138.5(15) ? N30' N30 H302'b . . . 118.0(11) ? N30' N30 H302'c . . . 139.5(14) ? C302' N30 H302'a . . . 35(4) ? C302' N30 H302'b . . . 52(4) ? C302' N30 H302'c . . . 52(5) ? H302'a N30 H302'b . . . 75.8(9) ? H302'a N30 H302'c . . . 81.2(9) ? H302'b N30 H302'c . . . 71.7(8) ? N30 C301 C302' . . . 15.9(18) ? N30 C301 H301a . . . 106.6(17) ? N30 C301 H301b . . . 103.2(18) ? N30 C301 H301c . . . 123.2(19) ? N30 C301 H302'c . . . 37(2) ? C302' C301 H301a . . . 100(2) ? C302' C301 H301b . . . 119(3) ? C302' C301 H301c . . . 113(3) ? C302' C301 H302'c . . . 48(3) ? H301a C301 H301b . . . 109(2) ? H301a C301 H301c . . . 107(2) ? H301a C301 H302'c . . . 87(2) ? H301b C301 H301c . . . 107.2(19) ? H301b C301 H302'c . . . 81(3) ? H301c C301 H302'c . . . 160(4) ? N30 C302 N30' . . . 52.1(12) ? N30 C302 C301' . . . 99.8(19) ? N30 C302 C302' . . . 19.3(16) ? N30 C302 H302a . . . 121(2) ? N30 C302 H302b . . . 109.6(16) ? N30 C302 H302c . . . 111(2) ? N30 C302 H302'b . . . 60.1(11) ? N30' C302 C301' . . . 49.1(14) ? N30' C302 C302' . . . 71(2) ? N30' C302 H302a . . . 81.0(17) ? N30' C302 H302b . . . 155.8(16) ? N30' C302 H302c . . . 95.3(19) ? N30' C302 H302'b . . . 104.6(17) ? C301' C302 C302' . . . 119(2) ? C301' C302 H302a . . . 57.0(15) ? C301' C302 H302b . . . 150(2) ? C301' C302 H302c . . . 66.0(15) ? C301' C302 H302'b . . . 131.4(19) ? C302' C302 H302a . . . 133(2) ? C302' C302 H302b . . . 91(2) ? C302' C302 H302c . . . 114(2) ? C302' C302 H302'b . . . 45.8(15) ? H302a C302 H302b . . . 101(2) ? H302a C302 H302c . . . 106.0(17) ? H302a C302 H302'b . . . 172(2) ? H302b C302 H302c . . . 107(2) ? H302b C302 H302'b . . . 71.5(13) ? H302c C302 H302'b . . . 80.0(15) ? Rb1 O30' Rb2 . . . 102.7(4) ? Rb1 O30' Rb3 . . . 104.0(4) ? Rb1 O30' O30 . . . 73.9(6) ? Rb1 O30' C30 . . . 101.6(9) ? Rb1 O30' C30' . . . 119.8(11) ? Rb1 O30' O40 . . . 100.0(8) ? Rb2 O30' Rb3 . . . 19.51(12) ? Rb2 O30' O30 . . . 96.3(5) ? Rb2 O30' C30 . . . 119.0(6) ? Rb2 O30' C30' . . . 131.8(12) ? Rb2 O30' O40 . . . 81.4(7) ? Rb3 O30' O30 . . . 115.6(6) ? Rb3 O30' C30 . . . 135.8(7) ? Rb3 O30' C30' . . . 119.3(12) ? Rb3 O30' O40 . . . 61.9(6) ? O30 O30' C30 . . . 41.0(8) ? O30 O30' C30' . . . 115.5(14) ? O30 O30' O40 . . . 172.9(11) ? C30 O30' C30' . . . 75.7(13) ? C30 O30' O40 . . . 145.7(10) ? C30' O30' O40 . . . 70.5(12) ? C30 C30' O30' . . . 66.9(11) ? C30 C30' N30' . . . 53.2(10) ? C30 C30' O40 . . . 131.6(11) ? C30 C30' H30' . . . 162(2) ? C30 C30' H401b . . . 123.4(16) ? O30' C30' N30' . . . 118.5(16) ? O30' C30' O40 . . . 65.0(12) ? O30' C30' H30' . . . 122(2) ? O30' C30' H401b . . . 167(2) ? N30' C30' O40 . . . 172.4(15) ? N30' C30' H30' . . . 119.2(17) ? N30' C30' H401b . . . 73.7(13) ? O40 C30' H30' . . . 58.2(12) ? O40 C30' H401b . . . 103.5(13) ? H30' C30' H401b . . . 45.5(7) ? C30 N30' N30 . . . 51.0(11) ? C30 N30' C302 . . . 96.4(15) ? C30 N30' C30' . . . 79.4(14) ? C30 N30' C301' . . . 162(2) ? C30 N30' C302' . . . 53.5(15) ? N30 N30' C302 . . . 56.3(12) ? N30 N30' C30' . . . 124.3(17) ? N30 N30' C301' . . . 131(2) ? N30 N30' C302' . . . 4.1(14) ? C302 N30' C30' . . . 170.3(18) ? C302 N30' C301' . . . 77(2) ? C302 N30' C302' . . . 52.3(16) ? C30' N30' C301' . . . 104(2) ? C30' N30' C302' . . . 128.1(18) ? C301' N30' C302' . . . 127(2) ? C302 C301' N30' . . . 53.8(15) ? C302 C301' C401 . . . 149(2) ? C302 C301' H301'a . . . 92(3) ? C302 C301' H301'b . . . 157(3) ? C302 C301' H301'c . . . 74(2) ? C302 C301' H401c . . . 180(2) ? N30' C301' C401 . . . 96(2) ? N30' C301' H301'a . . . 121(3) ? N30' C301' H301'b . . . 105(3) ? N30' C301' H301'c . . . 107(2) ? N30' C301' H401c . . . 126(3) ? C401 C301' H301'a . . . 102(3) ? C401 C301' H301'b . . . 16.0(13) ? C401 C301' H301'c . . . 125(3) ? C401 C301' H401c . . . 30.6(10) ? H301'a C301' H301'b . . . 107(3) ? H301'a C301' H301'c . . . 108(4) ? H301'a C301' H401c . . . 88(2) ? H301'b C301' H301'c . . . 109(3) ? H301'b C301' H401c . . . 22.9(7) ? H301'c C301' H401c . . . 106(3) ? C30 C302' N30 . . . 48(3) ? C30 C302' C301 . . . 120(3) ? C30 C302' C302 . . . 101(2) ? C30 C302' N30' . . . 54.5(15) ? C30 C302' H302'a . . . 84(3) ? C30 C302' H302'b . . . 155(3) ? C30 C302' H302'c . . . 102(3) ? N30 C302' C301 . . . 120(6) ? N30 C302' C302 . . . 67(4) ? N30 C302' N30' . . . 11(4) ? N30 C302' H302'a . . . 121(6) ? N30 C302' H302'b . . . 107(4) ? N30 C302' H302'c . . . 105(6) ? C301 C302' C302 . . . 130(3) ? C301 C302' N30' . . . 128(3) ? C301 C302' H302'a . . . 112(3) ? C301 C302' H302'b . . . 76(2) ? C301 C302' H302'c . . . 18.8(13) ? C302 C302' N30' . . . 56.3(16) ? C302 C302' H302'a . . . 97(4) ? C302 C302' H302'b . . . 56.7(17) ? C302 C302' H302'c . . . 138(3) ? N30' C302' H302'a . . . 118(4) ? N30' C302' H302'b . . . 100(2) ? N30' C302' H302'c . . . 114(3) ? H302'a C302' H302'b . . . 108(4) ? H302'a C302' H302'c . . . 119(3) ? H302'b C302' H302'c . . . 91(3) ? Rb2 O40 Rb3 . . . 21.57(9) ? Rb2 O40 O30' . . . 64.2(5) ? Rb2 O40 C30' . . . 100.1(7) ? Rb2 O40 C40 . . . 121.9(11) ? Rb2 O40 H30' . . . 122.0(7) ? Rb3 O40 O30' . . . 85.8(5) ? Rb3 O40 C30' . . . 119.5(8) ? Rb3 O40 C40 . . . 103.6(11) ? Rb3 O40 H30' . . . 132.3(7) ? O30' O40 C30' . . . 44.5(8) ? O30' O40 C40 . . . 150.7(15) ? O30' O40 H30' . . . 79.3(9) ? C30' O40 C40 . . . 109.1(14) ? C30' O40 H30' . . . 35.3(7) ? C40 O40 H30' . . . 73.9(11) ? O40 C40 N40 . . . 117.9(18) ? O40 C40 O40' . . . 104.5(14) ? O40 C40 H40 . . . 121.6(16) ? N40 C40 O40' . . . 137.5(16) ? N40 C40 H40 . . . 120.4(17) ? O40' C40 H40 . . . 17.1(8) ? C40 N40 C401 . . . 123.6(14) ? C40 N40 C402 . . . 117.5(17) ? C40 N40 H402'b . . . 96.8(13) ? C401 N40 C402 . . . 118.4(13) ? C401 N40 H402'b . . . 137.7(9) ? C402 N40 H402'b . . . 28.9(9) ? C301' C401 N40 . . . 156.5(16) ? C301' C401 H301'b . . . 20.0(15) ? C301' C401 H401a . . . 102(2) ? C301' C401 H401b . . . 67.0(15) ? C301' C401 H401c . . . 59.6(17) ? N40 C401 H301'b . . . 142(2) ? N40 C401 H401a . . . 95.7(17) ? N40 C401 H401b . . . 94.6(14) ? N40 C401 H401c . . . 124.2(18) ? H301'b C401 H401a . . . 121(2) ? H301'b C401 H401b . . . 71.4(13) ? H301'b C401 H401c . . . 47.7(13) ? H401a C401 H401b . . . 101.5(16) ? H401a C401 H401c . . . 118.0(19) ? H401b C401 H401c . . . 118(2) ? N40 C402 C402' . . . 109(2) ? N40 C402 H402a . . . 110(2) ? N40 C402 H402b . . . 107.6(13) ? N40 C402 H402c . . . 116.3(18) ? N40 C402 H402'b . . . 79.7(16) ? C402' C402 H402a . . . 121(2) ? C402' C402 H402b . . . 103(2) ? C402' C402 H402c . . . 11.8(14) ? C402' C402 H402'b . . . 30.2(18) ? H402a C402 H402b . . . 106.0(19) ? H402a C402 H402c . . . 109.1(14) ? H402a C402 H402'b . . . 129(2) ? H402b C402 H402c . . . 108(2) ? H402b C402 H402'b . . . 119(2) ? H402c C402 H402'b . . . 36.8(10) ? Rb3 O40' C40 . . . 89.9(10) ? Rb3 O40' C40' . . . 129.7(17) ? Rb3 O40' C601 . . . 71.3(9) ? Rb3 O40' H40 . . . 111.3(18) ? C40 O40' C40' . . . 109(2) ? C40 O40' C601 . . . 157.9(15) ? C40 O40' H40 . . . 23.9(12) ? C40' O40' C601 . . . 92(2) ? C40' O40' H40 . . . 87(2) ? C601 O40' H40 . . . 177(2) ? O40' C40' N40' . . . 123(2) ? O40' C40' H40 . . . 30.9(12) ? O40' C40' H40' . . . 145(3) ? N40' C40' H40 . . . 96.0(18) ? N40' C40' H40' . . . 72.1(18) ? H40 C40' H40' . . . 128(3) ? C40' N40' C401' . . . 116(2) ? C40' N40' C402' . . . 122(2) ? C40' N40' H40' . . . 40.8(14) ? C401' N40' C402' . . . 120(2) ? C401' N40' H40' . . . 85.7(15) ? C402' N40' H40' . . . 149(2) ? N40' C401' H401'a . . . 120(3) ? N40' C401' H401'b . . . 115(2) ? N40' C401' H401'c . . . 101(3) ? N40' C401' H301c . . '1 455' 163(3) ? H401'a C401' H401'b . . . 102(3) ? H401'a C401' H401'c . . . 122(4) ? H401'a C401' H301c . . '1 455' 68.0(19) ? H401'b C401' H401'c . . . 94(3) ? H401'b C401' H301c . . '1 455' 75.4(16) ? H401'c C401' H301c . . '1 455' 63(2) ? C402 C402' N40' . . . 102(3) ? C402 C402' H402c . . . 28(4) ? C402 C402' H402'a . . . 105(3) ? C402 C402' H402'b . . . 28(2) ? C402 C402' H402'c . . . 137(3) ? N40' C402' H402c . . . 121(8) ? N40' C402' H402'a . . . 148(4) ? N40' C402' H402'b . . . 109(4) ? N40' C402' H402'c . . . 89(3) ? H402c C402' H402'a . . . 80(5) ? H402c C402' H402'b . . . 46(4) ? H402c C402' H402'c . . . 144(7) ? H402'a C402' H402'b . . . 103(4) ? H402'a C402' H402'c . . . 83(3) ? H402'b C402' H402'c . . . 109(3) ? Rb2 O50 C50 . . . 132.9(7) ? Rb2 O50 C50' . . . 77.1(6) ? Rb2 O50 Rb1 . . '2 666' 102.4(2) ? Rb2 O50 Rb2 . . '2 666' 93.4(2) ? Rb2 O50 Rb3 . . '2 666' 106.9(2) ? C50 O50 C50' . . . 70.6(9) ? C50 O50 Rb1 . . '2 666' 94.7(7) ? C50 O50 Rb2 . . '2 666' 131.6(7) ? C50 O50 Rb3 . . '2 666' 114.4(7) ? C50' O50 Rb1 . . '2 666' 156.4(8) ? C50' O50 Rb2 . . '2 666' 117.4(8) ? C50' O50 Rb3 . . '2 666' 106.3(8) ? Rb1 O50 Rb2 '2 666' . '2 666' 86.17(18) ? Rb1 O50 Rb3 '2 666' . '2 666' 96.5(2) ? Rb2 O50 Rb3 '2 666' . '2 666' 19.22(6) ? O50 C50 N50 . . . 124.9(11) ? O50 C50 C50' . . . 44.8(7) ? O50 C50 N50' . . . 93.5(10) ? O50 C50 C501' . . . 171.3(18) ? O50 C50 H50 . . . 126.3(16) ? O50 C50 H501'a . . . 136.0(15) ? N50 C50 C50' . . . 80.4(10) ? N50 C50 N50' . . . 31.5(7) ? N50 C50 C501' . . . 47.2(13) ? N50 C50 H50 . . . 108.6(16) ? N50 C50 H501'a . . . 98.7(14) ? C50' C50 N50' . . . 49.0(8) ? C50' C50 C501' . . . 127.6(17) ? C50' C50 H50 . . . 170.7(18) ? C50' C50 H501'a . . . 179.0(17) ? N50' C50 C501' . . . 78.7(15) ? N50' C50 H50 . . . 140.1(18) ? N50' C50 H501'a . . . 130.1(17) ? C501' C50 H50 . . . 61.4(13) ? C501' C50 H501'a . . . 51.5(12) ? H50 C50 H501'a . . . 10.23(15) ? C50 N50 C501 . . . 118.4(14) ? C50 N50 C502 . . . 130.5(19) ? C50 N50 C50' . . . 56.7(9) ? C50 N50 N50' . . . 77.9(16) ? C50 N50 C501' . . . 52.7(15) ? C50 N50 C502' . . . 144.9(12) ? C50 N50 H501'b . . . 87.7(8) ? C501 N50 C502 . . . 111(2) ? C501 N50 C50' . . . 165.7(13) ? C501 N50 N50' . . . 161(2) ? C501 N50 C501' . . . 67.2(17) ? C501 N50 C502' . . . 95.8(14) ? C501 N50 H501'b . . . 48.5(10) ? C502 N50 C50' . . . 75.2(15) ? C502 N50 N50' . . . 53.7(19) ? C502 N50 C501' . . . 167.7(19) ? C502 N50 C502' . . . 17.3(18) ? C502 N50 H501'b . . . 127.9(14) ? C50' N50 N50' . . . 21.6(13) ? C50' N50 C501' . . . 109.4(16) ? C50' N50 C502' . . . 88.2(9) ? C50' N50 H501'b . . . 138.1(9) ? N50' N50 C501' . . . 131(2) ? N50' N50 C502' . . . 67.0(14) ? N50' N50 H501'b . . . 148.9(17) ? C501' N50 C502' . . . 162.4(18) ? C501' N50 H501'b . . . 41.4(10) ? C502' N50 H501'b . . . 123.7(10) ? N50 C501 C501' . . . 37.1(10) ? N50 C501 H501a . . . 108(2) ? N50 C501 H501b . . . 115.5(16) ? N50 C501 H501c . . . 117(2) ? N50 C501 H501'b . . . 62.8(14) ? N50 C501 H501'c . . . 67.4(14) ? C501' C501 H501a . . . 71.3(18) ? C501' C501 H501b . . . 129(2) ? C501' C501 H501c . . . 123(3) ? C501' C501 H501'b . . . 41.6(11) ? C501' C501 H501'c . . . 46.5(13) ? H501a C501 H501b . . . 104(2) ? H501a C501 H501c . . . 103.3(17) ? H501a C501 H501'b . . . 66.8(16) ? H501a C501 H501'c . . . 57.0(14) ? H501b C501 H501c . . . 108(3) ? H501b C501 H501'b . . . 167(3) ? H501b C501 H501'c . . . 87.1(18) ? H501c C501 H501'b . . . 82.8(18) ? H501c C501 H501'c . . . 158(3) ? H501'b C501 H501'c . . . 80.8(19) ? N50 C502 N50' . . . 29.7(10) ? N50 C502 C502' . . . 87(4) ? N50 C502 H502a . . . 110(3) ? N50 C502 H502b . . . 110(3) ? N50 C502 H502c . . . 119(2) ? N50 C502 H502'a . . . 123(3) ? N50 C502 H502'b . . . 71.2(16) ? N50 C502 H502'c . . . 114(2) ? N50' C502 C502' . . . 108(5) ? N50' C502 H502a . . . 82(3) ? N50' C502 H502b . . . 106(3) ? N50' C502 H502c . . . 142(3) ? N50' C502 H502'a . . . 121(3) ? N50' C502 H502'b . . . 97(2) ? N50' C502 H502'c . . . 138(2) ? C502' C502 H502a . . . 153(5) ? C502' C502 H502b . . . 53(3) ? C502' C502 H502c . . . 79(5) ? C502' C502 H502'a . . . 54(3) ? C502' C502 H502'b . . . 19(3) ? C502' C502 H502'c . . . 79(5) ? H502a C502 H502b . . . 100(2) ? H502a C502 H502c . . . 108(3) ? H502a C502 H502'a . . . 99(2) ? H502a C502 H502'b . . . 170(3) ? H502a C502 H502'c . . . 111(3) ? H502b C502 H502c . . . 107(3) ? H502b C502 H502'a . . . 14.7(4) ? H502b C502 H502'b . . . 70(2) ? H502b C502 H502'c . . . 110(3) ? H502c C502 H502'a . . . 94(3) ? H502c C502 H502'b . . . 78(3) ? H502c C502 H502'c . . . 4.89(18) ? H502'a C502 H502'b . . . 73(2) ? H502'a C502 H502'c . . . 98(3) ? H502'b C502 H502'c . . . 76(2) ? Rb2 C50' O50 . . . 76.6(7) ? Rb2 C50' C50 . . . 128.5(10) ? Rb2 C50' N50 . . . 150.6(8) ? Rb2 C50' N50' . . . 151.3(10) ? Rb2 C50' H50' . . . 53.3(6) ? O50 C50' C50 . . . 64.6(9) ? O50 C50' N50 . . . 107.3(8) ? O50 C50' N50' . . . 118.9(10) ? O50 C50' H50' . . . 122.2(13) ? C50 C50' N50 . . . 42.9(8) ? C50 C50' N50' . . . 55.0(9) ? C50 C50' H50' . . . 171.4(16) ? N50 C50' N50' . . . 12.3(6) ? N50 C50' H50' . . . 130.5(12) ? N50' C50' H50' . . . 118.8(14) ? C50 N50' N50 . . . 70.6(15) ? C50 N50' C502 . . . 163.4(16) ? C50 N50' C50' . . . 76.0(12) ? C50 N50' C501' . . . 42.1(11) ? C50 N50' C502' . . . 154.7(13) ? C50 N50' H502a . . . 142.4(13) ? N50 N50' C502 . . . 97(2) ? N50 N50' C50' . . . 146.2(19) ? N50 N50' C501' . . . 28.6(14) ? N50 N50' C502' . . . 84.1(16) ? N50 N50' H502a . . . 137.1(17) ? C502 N50' C50' . . . 117.2(18) ? C502 N50' C501' . . . 124.2(18) ? C502 N50' C502' . . . 18(2) ? C502 N50' H502a . . . 44.1(18) ? C50' N50' C501' . . . 118.0(13) ? C50' N50' C502' . . . 128.9(10) ? C50' N50' H502a . . . 75.2(8) ? C501' N50' C502' . . . 112.8(12) ? C501' N50' H502a . . . 155.5(10) ? C502' N50' H502a . . . 60.5(8) ? C50 C501' N50 . . . 80.1(16) ? C50 C501' C501 . . . 151.9(18) ? C50 C501' N50' . . . 59.3(12) ? C50 C501' H50 . . . 59.1(14) ? C50 C501' H501'a . . . 67.4(16) ? C50 C501' H501'b . . . 142(2) ? C50 C501' H501'c . . . 119.8(18) ? N50 C501' C501 . . . 75.7(17) ? N50 C501' N50' . . . 20.8(10) ? N50 C501' H50 . . . 139(2) ? N50 C501' H501'a . . . 147(2) ? N50 C501' H501'b . . . 98.4(18) ? N50 C501' H501'c . . . 97.4(18) ? C501 C501' N50' . . . 96.3(14) ? C501 C501' H50 . . . 142.6(18) ? C501 C501' H501'a . . . 135.9(18) ? C501 C501' H501'b . . . 56.7(13) ? C501 C501' H501'c . . . 51.0(13) ? N50' C501' H50 . . . 118.4(16) ? N50' C501' H501'a . . . 126.6(18) ? N50' C501' H501'b . . . 113.2(15) ? N50' C501' H501'c . . . 108.4(13) ? H50 C501' H501'a . . . 8.8(2) ? H50 C501' H501'b . . . 114.5(14) ? H50 C501' H501'c . . . 101.3(15) ? H501'a C501' H501'b . . . 106.5(13) ? H501'a C501' H501'c . . . 99.7(16) ? H501'b C501' H501'c . . . 97.7(17) ? N50 C502' C502 . . . 76(4) ? N50 C502' N50' . . . 28.8(7) ? N50 C502' H502a . . . 88.5(11) ? N50 C502' H502b . . . 119.5(14) ? N50 C502' H502c . . . 113.8(13) ? N50 C502' H502'a . . . 137.3(14) ? N50 C502' H502'b . . . 81.8(10) ? N50 C502' H502'c . . . 110.3(12) ? C502 C502' N50' . . . 54(4) ? C502 C502' H502a . . . 19(3) ? C502 C502' H502b . . . 102(4) ? C502 C502' H502c . . . 73(4) ? C502 C502' H502'a . . . 103(4) ? C502 C502' H502'b . . . 153(4) ? C502 C502' H502'c . . . 75(4) ? N50' C502' H502a . . . 62.0(9) ? N50' C502' H502b . . . 102.6(14) ? N50' C502' H502c . . . 115.9(16) ? N50' C502' H502'a . . . 118.0(13) ? N50' C502' H502'b . . . 108.6(12) ? N50' C502' H502'c . . . 114.9(15) ? H502a C502' H502b . . . 83.5(12) ? H502a C502' H502c . . . 80.2(12) ? H502a C502' H502'a . . . 84.1(11) ? H502a C502' H502'b . . . 170.3(14) ? H502a C502' H502'c . . . 83.9(12) ? H502b C502' H502c . . . 123.4(16) ? H502b C502' H502'a . . . 17.9(3) ? H502b C502' H502'b . . . 101.7(17) ? H502b C502' H502'c . . . 128.0(16) ? H502c C502' H502'a . . . 106.2(14) ? H502c C502' H502'b . . . 103.1(13) ? H502c C502' H502'c . . . 5.27(8) ? H502'a C502' H502'b . . . 103.4(17) ? H502'a C502' H502'c . . . 110.5(14) ? H502'b C502' H502'c . . . 98.9(12) ? Rb2 O60 Rb3 . . . 19.25(13) ? Rb2 O60 C60 . . . 148.6(10) ? Rb2 O60 O60' . . . 161(2) ? Rb2 O60 Rb1 . . '2 666' 93.2(4) ? Rb3 O60 C60 . . . 129.4(10) ? Rb3 O60 O60' . . . 154(2) ? Rb3 O60 Rb1 . . '2 666' 111.3(5) ? C60 O60 O60' . . . 37.8(16) ? C60 O60 Rb1 . . '2 666' 116.2(10) ? O60' O60 Rb1 . . '2 666' 78.9(14) ? Rb3 C60 O60 . . . 34.6(8) ? Rb3 C60 N60 . . . 90.9(11) ? Rb3 C60 O60' . . . 59.9(15) ? Rb3 C60 H60 . . . 122.7(12) ? O60 C60 N60 . . . 125.0(16) ? O60 C60 O60' . . . 28.0(13) ? O60 C60 H60 . . . 90.2(12) ? N60 C60 O60' . . . 150(2) ? N60 C60 H60 . . . 143.9(18) ? O60' C60 H60 . . . 63.1(13) ? C60 N60 C601 . . . 119.6(17) ? C60 N60 C602 . . . 116.7(17) ? C60 N60 H602c . . '2 566' 84.7(12) ? C601 N60 C602 . . . 123.6(16) ? C601 N60 H602c . . '2 566' 99.5(17) ? C602 N60 H602c . . '2 566' 86.1(18) ? Rb3 C601 O40' . . . 67.9(11) ? Rb3 C601 N60 . . . 97.5(12) ? Rb3 C601 H601a . . . 5.0(12) ? Rb3 C601 H601b . . . 110(3) ? Rb3 C601 H601c . . . 125(2) ? O40' C601 N60 . . . 163(2) ? O40' C601 H601a . . . 63.9(17) ? O40' C601 H601b . . . 77.6(19) ? O40' C601 H601c . . . 87.5(18) ? N60 C601 H601a . . . 101.9(18) ? N60 C601 H601b . . . 101(2) ? N60 C601 H601c . . . 108(3) ? H601a C601 H601b . . . 111(4) ? H601a C601 H601c . . . 121(3) ? H601b C601 H601c . . . 111(2) ? N60 C602 H602a . . . 117(2) ? N60 C602 H602b . . . 116(3) ? N60 C602 H602c . . . 110(3) ? H602a C602 H602b . . . 109(4) ? H602a C602 H602c . . . 100(3) ? H602b C602 H602c . . . 103(2) ? Rb3 O60' O60 . . . 20.6(17) ? Rb3 O60' C60 . . . 106.8(16) ? Rb3 O60' H60 . . . 174.2(11) ? Rb3 O60' Rb1 . . '2 666' 99.2(4) ? O60 O60' C60 . . . 114(2) ? O60 O60' H60 . . . 162(2) ? O60 O60' Rb1 . . '2 666' 90.2(16) ? C60 O60' H60 . . . 75.9(17) ? C60 O60' Rb1 . . '2 666' 153.9(17) ? H60 O60' Rb1 . . '2 666' 78.2(6) ? C2142 H2142a C2142' . . . 26.9(14) ? C2142 H2142a H2142'a . . . 84.2(9) ? C2142' H2142a H2142'a . . . 57.4(10) ? C2142 H2142b C2142' . . . 9.2(14) ? C2142 H2142b H2142'b . . . 25.8(12) ? C2142' H2142b H2142'b . . . 22.2(8) ? C2142 H2142c C2142' . . . 32.6(16) ? C2142 H2142c H2142'c . . . 129.6(11) ? C2142' H2142c H2142'c . . . 97.0(12) ? C2143 H2143a C2143' . . . 37(3) ? C2143 H2143a H2143'b . . . 13.3(7) ? C2143' H2143a H2143'b . . . 32(3) ? C2143 H2143c C2143' . . . 36(4) ? C2144 H2144a C2144' . . . 83(2) ? C2144 H2144a H2144'b . . . 159.5(9) ? C2144' H2144a H2144'b . . . 108(2) ? C2144 H2144b H2143'a . . . 93.3(10) ? C2142 H2142'a C2142' . . . 27.6(12) ? C2142 H2142'a H2142a . . . 58.9(7) ? C2142' H2142'a H2142a . . . 86.4(9) ? C2142 H2142'b C2142' . . . 23(2) ? C2142 H2142'b H2142b . . . 127(2) ? C2142' H2142'b H2142b . . . 145.3(12) ? C2142 H2142'c C2142' . . . 17.2(14) ? C2142 H2142'c H2142c . . . 33.1(8) ? C2142' H2142'c H2142c . . . 50.3(11) ? C2144 H2143'a C2143' . . . 92(3) ? C2144 H2143'a H2144b . . . 52.4(6) ? C2143' H2143'a H2144b . . . 144(3) ? C2143 H2143'b C2143' . . . 81(6) ? C2143 H2143'b H2143a . . . 136(2) ? C2143' H2143'b H2143a . . . 112(4) ? C2143 H2143'c C2143' . . . 27(3) ? C2144 H2144'b C2144' . . . 63.9(18) ? C2144 H2144'b H2144a . . . 15.7(7) ? C2144' H2144'b H2144a . . . 54.5(15) ? C2144 H2144'c C2144' . . . 54.4(16) ? C2242 H2242a C2242' . . . 71(2) ? C2242 H2242a H2242'b . . . 73.8(9) ? C2242' H2242a H2242'b . . . 141(2) ? C2242 H2242c C2242' . . . 38.8(12) ? C2242 H2242c H2242'c . . . 76.9(8) ? C2242' H2242c H2242'c . . . 38.9(9) ? C2243 H2243b C2243' . . . 47.3(17) ? C2243 H2243b H2243'a . . . 47.8(11) ? C2243 H2243b H2243'b . . . 113.8(13) ? C2243' H2243b H2243'a . . . 79.0(12) ? C2243' H2243b H2243'b . . . 69.1(12) ? H2243'a H2243b H2243'b . . . 142.005(3) ? C2243 H2243c C2243' . . . 46.2(15) ? C2243 H2243c H2243'c . . . 115.0(12) ? C2243' H2243c H2243'c . . . 68.8(9) ? C2244 H2244b C2244' . . . 61.8(18) ? C2244 H2244b H2244'a . . . 55.9(14) ? C2244' H2244b H2244'a . . . 98.4(14) ? C2244 H2244c C2244' . . . 53(2) ? C2244 H2244c H2244'c . . . 101.9(17) ? C2244' H2244c H2244'c . . . 48.8(8) ? C2242 H2242'b C2242' . . . 52.1(16) ? C2242 H2242'b H2242a . . . 72.0(8) ? C2242' H2242'b H2242a . . . 22.3(14) ? C2242 H2242'c C2242' . . . 51.6(15) ? C2242 H2242'c H2242c . . . 58.6(8) ? C2242' H2242'c H2242c . . . 109.4(13) ? C2243 H2243'a C2243' . . . 51.6(18) ? C2243 H2243'a H2243b . . . 89.1(16) ? C2243' H2243'a H2243b . . . 53.9(9) ? C2243' H2243'b H2243b . . . 48.9(10) ? C2243 H2243'c C2243' . . . 29.9(12) ? C2243 H2243'c H2243c . . . 39.3(8) ? C2243' H2243'c H2243c . . . 69.2(9) ? C2244 H2244'a C2244' . . . 64.5(19) ? C2244 H2244'a H2244b . . . 110.4(17) ? C2244' H2244'a H2244b . . . 65.3(13) ? C2244' H2244'c H2244c . . . 80.1(12) ? C2342 H2342a C2342' . . . 25.6(16) ? C2342 H2342a H2342'a . . . 69.9(15) ? C2342' H2342a H2342'a . . . 44.7(6) ? C2342 H2342b C2342' . . . 29(2) ? C2342 H2342b H2342'a . . . 67.0(15) ? C2342 H2342b H2342'b . . . 130.7(12) ? C2342' H2342b H2342'a . . . 83(2) ? C2342' H2342b H2342'b . . . 102.3(17) ? H2342'a H2342b H2342'b . . . 134.095(5) ? C2342 H2342c C2342' . . . 27.5(15) ? C2342 H2342c H2342'c . . . 68.2(14) ? C2342' H2342c H2342'c . . . 40.7(6) ? C2343 H2343a C2343' . . . 50.7(18) ? C2343 H2343a H2343'b . . . 62.8(9) ? C2343' H2343a H2343'b . . . 108.6(14) ? C2343 H2343c C2343' . . . 37.8(14) ? C2343 H2343c H2343'c . . . 84.2(12) ? C2343' H2343c H2343'c . . . 46.4(7) ? C2344 H2344a C2344' . . . 9(3) ? C2344 H2344a H2344'a . . . 49.8(7) ? C2344' H2344a H2344'a . . . 41(3) ? C2344 H2344b C2344' . . . 10(3) ? C2344 H2344b H2344'b . . . 48.5(6) ? C2344' H2344b H2344'b . . . 40(2) ? C2344 H2344c C2344' . . . 15(4) ? C2344 H2344c H2344'c . . . 105.7(7) ? C2344' H2344c H2344'c . . . 90(4) ? C2342 H2342'a C2342' . . . 37.4(15) ? C2342 H2342'a H2342a . . . 56.4(13) ? C2342 H2342'a H2342b . . . 61.8(13) ? C2342' H2342'a H2342a . . . 93.4(8) ? C2342' H2342'a H2342b . . . 28.1(8) ? H2342a H2342'a H2342b . . . 117.426(4) ? C2342' H2342'b H2342b . . . 26.9(7) ? C2342 H2342'c C2342' . . . 41.1(16) ? C2342 H2342'c H2342c . . . 72.1(14) ? C2342' H2342'c H2342c . . . 113.1(8) ? C2343 H2343'b C2343' . . . 50.6(15) ? C2343 H2343'b H2343a . . . 87.9(11) ? C2343' H2343'b H2343a . . . 41.2(11) ? C2343 H2343'c C2343' . . . 43.3(14) ? C2343 H2343'c H2343c . . . 53.8(10) ? C2343' H2343'c H2343c . . . 97.1(10) ? C2344 H2344'a C2344' . . . 13(4) ? C2344 H2344'a H2344a . . . 116.4(9) ? C2344' H2344'a H2344a . . . 128(4) ? C2344 H2344'b C2344' . . . 13(3) ? C2344 H2344'b H2344b . . . 118.2(7) ? C2344' H2344'b H2344b . . . 131(3) ? C2344 H2344'c C2344' . . . 14(4) ? C2344 H2344'c H2344c . . . 59.3(7) ? C2344' H2344'c H2344c . . . 73(4) ? C201 H201a H201'c . . . 5.7(14) ? C201 H201c C201' . . . 66(2) ? C201 H201c H201'b . . . 154.9(13) ? C201' H201c H201'b . . . 113.7(17) ? C202 H202c H20' . . . 77(2) ? C202 H20' C20' . . . 100.3(19) ? C202 H20' H202c . . . 56.9(12) ? C20' H20' H202c . . . 154.0(16) ? C201 H201'b C201' . . . 44(2) ? C201 H201'b H201c . . . 17.4(9) ? C201' H201'b H201c . . . 43.0(14) ? N20 H201'c C201 . . . 77(5) ? N20 H201'c C201' . . . 63.0(15) ? N20 H201'c H201a . . . 121.8(5) ? C201 H201'c C201' . . . 59(5) ? C201 H201'c H201a . . . 161(5) ? C201' H201'c H201a . . . 128.2(13) ? C301 H301c C401' . . '1 655' 120.6(18) ? C30' H30' O40 . . . 86.5(14) ? C30' H30' H401b . . . 82.0(12) ? O40 H30' H401b . . . 166.9(7) ? C301' H301'b C401 . . . 144(3) ? C301' H301'b H401c . . . 122.2(17) ? C401 H301'b H401c . . . 71.5(12) ? N30 H302'a C302' . . . 23(3) ? N30 H302'b C302 . . . 63.7(12) ? N30 H302'b C302' . . . 20.8(17) ? C302 H302'b C302' . . . 78(2) ? N30 H302'c C301 . . . 131(3) ? N30 H302'c C302' . . . 23(2) ? C301 H302'c C302' . . . 113(4) ? C40 H40 O40' . . . 139.0(18) ? C40 H40 C40' . . . 153.6(18) ? O40' H40 C40' . . . 62(2) ? C30' H401b C401 . . . 147.1(16) ? C30' H401b H30' . . . 52.4(10) ? C401 H401b H30' . . . 109.0(13) ? C301' H401c C401 . . . 90(2) ? C301' H401c H301'b . . . 34.9(14) ? C401 H401c H301'b . . . 60.7(12) ? C402 H402c C402' . . . 141(5) ? C402 H402c H402'b . . . 48.2(11) ? C402' H402c H402'b . . . 102(4) ? C40' H40' N40' . . . 67.1(15) ? N40 H402'b C402 . . . 71.4(16) ? N40 H402'b C402' . . . 163(3) ? N40 H402'b H402c . . . 165.2(5) ? C402 H402'b C402' . . . 122(4) ? C402 H402'b H402c . . . 95.0(15) ? C402' H402'b H402c . . . 32(3) ? C50 H50 C501' . . . 59.5(14) ? C50 H50 H501'a . . . 102.9(10) ? C501' H50 H501'a . . . 45.2(8) ? C502 H502a N50' . . . 53.7(19) ? C502 H502a C502' . . . 8.2(17) ? N50' H502a C502' . . . 57.5(8) ? C502 H502b C502' . . . 25(2) ? C502 H502b H502'a . . . 98.8(18) ? C502' H502b H502'a . . . 97.5(10) ? C502 H502c C502' . . . 28(3) ? C502 H502c H502'c . . . 125.1(16) ? C502' H502c H502'c . . . 116.8(8) ? Rb2 H50' C50' . . . 105.6(8) ? C50 H501'a C501' . . . 61.1(14) ? C50 H501'a H50 . . . 66.8(10) ? C501' H501'a H50 . . . 126.0(9) ? N50 H501'b C501 . . . 68.7(11) ? N50 H501'b C501' . . . 40.2(11) ? C501 H501'b C501' . . . 81.7(16) ? C501 H501'c C501' . . . 82.5(18) ? C502 H502'a C502' . . . 23(2) ? C502 H502'a H502b . . . 66.4(17) ? C502' H502'a H502b . . . 64.6(9) ? C502 H502'b C502' . . . 7.7(13) ? C502 H502'c C502' . . . 26(3) ? C502 H502'c H502c . . . 50.0(15) ? C502' H502'c H502c . . . 57.9(8) ? C60 H60 O60' . . . 41.0(12) ? Rb3 H601a C601 . . . 172.6(18) ? C602 H602c N60 . . '2 566' 148(2) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Rb1 Rb3 4.5052(13) . '2 666' ? Rb1 Rb3 4.4925(17) . . ? Rb1 C111 3.897(7) . . ? Rb1 C112 4.172(7) . . ? Rb1 C121 3.988(5) . . ? Rb1 S12 3.443(2) . . ? Rb1 S23 3.600(2) . '2 666' ? Rb1 C20 3.701(17) . . ? Rb1 C20' 3.88(3) . . ? Rb1 C30 3.61(2) . . ? Rb1 N30 4.066(14) . . ? Rb1 C301 3.98(2) . . ? Rb1 C30' 3.52(2) . . ? Rb1 N30' 4.16(2) . . ? Rb1 O40 3.398(15) . . ? Rb1 C50 3.442(18) . '2 666' ? Rb1 C50' 4.081(13) . '2 666' ? Rb1 C501' 4.18(2) . '2 666' ? Rb1 C60 3.739(15) . '2 666' ? Rb1 H20 3.6037(10) . . ? Rb1 H301a 3.8861(11) . . ? Rb1 H301b 3.3947(11) . . ? Rb1 H302'c 3.6794(11) . . ? Rb1 H50 3.2116(11) . '2 666' ? Rb1 H501'a 3.4033(11) . '2 666' ? Rb1 H60 3.0025(10) . '2 666' ? Rb2 Rb3 4.547(2) . '2 666' ? Rb2 O221 3.319(6) . . ? Rb2 C231 3.678(8) . . ? Rb2 C236 3.994(8) . . ? Rb2 C30 3.79(2) . . ? Rb2 C30' 3.469(17) . . ? Rb2 C40 3.675(14) . . ? Rb2 O40' 3.618(17) . . ? Rb2 C50 3.794(14) . . ? Rb2 C50' 3.755(15) . '2 666' ? Rb2 N50' 3.729(11) . . ? Rb2 C60 3.89(2) . . ? Rb2 C601 3.86(3) . . ? Rb2 O60' 3.434(15) . . ? Rb2 H30 3.6610(17) . . ? Rb2 H30' 3.7165(13) . . ? Rb2 H40 3.8209(13) . . ? Rb2 H502a 3.7122(18) . . ? Rb2 H601a 2.9300(18) . . ? Rb3 Rb3 5.1360(18) . '2 666' ? Rb3 C221 3.949(8) . . ? Rb3 S23 3.585(2) . . ? Rb3 O30 3.959(17) . . ? Rb3 C30' 3.72(2) . . ? Rb3 C40 3.216(14) . . ? Rb3 C40' 3.70(2) . . ? Rb3 O50 3.381(6) . . ? Rb3 C50 3.93(2) . '2 666' ? Rb3 C50' 3.573(12) . . ? Rb3 C50' 3.573(15) . '2 666' ? Rb3 N60 3.48(2) . . ? Rb3 H30' 3.7090(13) . . ? Rb3 H40 3.1205(10) . . ? Rb3 H50' 3.1840(13) . . ? Rb3 H50' 3.8219(15) . '2 666' ? Rb3 H601b 3.2964(13) . . ? Rb3 H601c 3.4776(14) . . ? Rb3 H602c 3.7340(14) . '2 566' ? O111 C112 2.387(8) . . ? O111 C116 2.415(9) . . ? O111 S11 3.027(6) . . ? O111 O121 2.937(8) . . ? O111 S12 3.027(5) . . ? O111 O141 2.585(7) . . ? C111 C113 2.419(10) . . ? C111 C114 2.851(10) . . ? C111 C115 2.441(11) . . ? C111 S11 2.760(8) . . ? C111 S12 2.783(8) . . ? C112 C114 2.449(11) . . ? C112 C115 2.781(11) . . ? C112 C116 2.409(11) . . ? C112 C126 2.776(11) . . ? C112 H113 2.050(7) . . ? C113 C1141 2.536(12) . . ? C113 C115 2.362(11) . . ? C113 C116 2.744(10) . . ? C113 S12 2.745(9) . . ? C114 C1142 2.496(9) . . ? C114 C1143 2.513(12) . . ? C114 C1144 2.538(13) . . ? C114 C116 2.428(10) . . ? C114 H113 2.034(8) . . ? C114 H1142b 2.664(5) . . ? C114 H1142c 2.665(6) . . ? C114 H115 2.050(7) . . ? C1141 C115 2.566(10) . . ? C1141 H113 2.658(9) . . ? C1141 H1142a 2.086(6) . . ? C1141 H1142b 2.084(6) . . ? C1141 H1142c 2.079(7) . . ? C1141 H1143a 2.086(8) . . ? C1141 H1143b 2.079(8) . . ? C1141 H1143c 2.083(7) . . ? C1141 H1144a 2.080(9) . . ? C1141 H1144b 2.078(8) . . ? C1141 H1144c 2.080(8) . . ? C1142 C1143 2.499(11) . . ? C1142 C1144 2.479(13) . . ? C1142 H1143b 2.682(8) . . ? C1142 H1144a 2.690(10) . . ? C1142 H1144c 2.690(9) . . ? C1143 C1144 2.483(13) . . ? C1143 H1142c 2.684(9) . . ? C1143 H1144a 2.683(10) . . ? C1144 C115 2.878(12) . . ? C1144 H1142a 2.682(9) . . ? C1144 H1143a 2.649(9) . . ? C1144 H1143c 2.700(9) . . ? C1144 H115 2.496(9) . . ? C115 S11 2.759(7) . . ? C116 C142 2.838(10) . . ? C116 H115 2.050(7) . . ? S11 O141 3.062(6) . . ? S11 C141 2.792(7) . . ? S11 C143 2.718(6) . . ? S11 H143 2.7854(18) . . ? O121 C122 2.406(7) . . ? O121 C126 2.406(9) . . ? O121 S12 3.045(6) . . ? O121 O131 2.628(7) . . ? O121 S13 3.025(5) . . ? C121 C123 2.421(8) . . ? C121 C124 2.860(8) . . ? C121 C125 2.438(10) . . ? C121 S12 2.781(8) . . ? C121 S13 2.774(8) . . ? C121 H401a 2.460(8) . . ? C122 C124 2.454(10) . . ? C122 C125 2.779(11) . . ? C122 C126 2.397(11) . . ? C122 C136 2.831(10) . . ? C122 H123 2.035(6) . . ? C123 C1241 2.532(10) . . ? C123 C125 2.380(11) . . ? C123 C126 2.746(9) . . ? C123 S13 2.746(7) . . ? C124 C1242 2.498(11) . . ? C124 C1243 2.506(8) . . ? C124 C1244 2.533(11) . . ? C124 C126 2.436(8) . . ? C124 H123 2.060(8) . . ? C124 H1242b 2.667(7) . . ? C124 H1242c 2.657(7) . . ? C124 H125 2.061(7) . . ? C1241 C125 2.570(9) . . ? C1241 H123 2.674(8) . . ? C1241 H1242a 2.061(8) . . ? C1241 H1242b 2.063(9) . . ? C1241 H1242c 2.059(8) . . ? C1241 H1243a 2.082(6) . . ? C1241 H1243b 2.080(8) . . ? C1241 H1243c 2.084(7) . . ? C1241 H1244a 2.077(8) . . ? C1241 H1244b 2.075(8) . . ? C1241 H1244c 2.075(9) . . ? C1242 C1243 2.486(13) . . ? C1242 C1244 2.468(14) . . ? C1242 H1243a 2.687(9) . . ? C1242 H1244a 2.645(10) . . ? C1242 H1244b 2.660(9) . . ? C1243 C1244 2.489(12) . . ? C1243 H1242a 2.682(9) . . ? C1243 H1244a 2.657(9) . . ? C1243 H1244c 2.682(8) . . ? C1244 C125 2.880(9) . . ? C1244 H1242a 2.627(10) . . ? C1244 H1242c 2.645(11) . . ? C1244 H1243a 2.669(8) . . ? C1244 H125 2.473(7) . . ? C125 S12 2.745(6) . . ? C126 H125 2.082(7) . . ? C126 H401a 2.516(8) . . ? S12 H50 2.7383(17) . '2 666' ? S12 H501'a 2.7569(18) . '2 666' ? O131 C132 2.398(8) . . ? O131 C136 2.397(7) . . ? O131 S13 3.051(5) . . ? O131 O141 2.473(7) . . ? O131 S14 3.053(5) . . ? O131 H202c 2.499(4) . . ? O131 H20' 2.614(4) . . ? C131 C133 2.433(9) . . ? C131 C134 2.860(8) . . ? C131 C135 2.433(8) . . ? C131 S13 2.790(7) . . ? C131 S14 2.768(7) . . ? C132 C134 2.445(8) . . ? C132 C135 2.765(9) . . ? C132 C136 2.404(10) . . ? C132 C146 2.820(11) . . ? C132 H133 2.074(6) . . ? C133 C1341 2.578(8) . . ? C133 C1343 2.895(9) . . ? C133 C135 2.361(10) . . ? C133 C136 2.760(10) . . ? C133 S14 2.740(6) . . ? C134 C1342 2.523(11) . . ? C134 C1343 2.533(10) . . ? C134 C1344 2.488(8) . . ? C134 C136 2.449(9) . . ? C134 H133 2.036(7) . . ? C134 H1344b 2.684(5) . . ? C134 H1344c 2.688(5) . . ? C134 H135 2.055(7) . . ? C1341 C135 2.539(9) . . ? C1341 H1342a 2.096(7) . . ? C1341 H1342b 2.082(8) . . ? C1341 H1342c 2.096(8) . . ? C1341 H1343a 2.074(7) . . ? C1341 H1343b 2.077(7) . . ? C1341 H1343c 2.059(7) . . ? C1341 H1344a 2.072(5) . . ? C1341 H1344b 2.072(7) . . ? C1341 H1344c 2.075(7) . . ? C1341 H135 2.672(7) . . ? C1342 C1343 2.474(13) . . ? C1342 C1344 2.496(13) . . ? C1342 H1343a 2.675(9) . . ? C1342 H1343c 2.661(9) . . ? C1343 C1344 2.466(13) . . ? C1343 H133 2.499(7) . . ? C1343 H1342a 2.658(9) . . ? C1343 H1342b 2.656(10) . . ? C1343 H1344a 2.670(8) . . ? C1344 H1342a 2.697(10) . . ? C1344 H1343a 2.651(9) . . ? C1344 H1343b 2.673(9) . . ? C135 S13 2.729(7) . . ? C136 H135 2.035(6) . . ? S13 H135 2.7888(17) . . ? O141 C142 2.392(9) . . ? O141 C146 2.401(8) . . ? O141 S14 3.060(5) . . ? C141 C143 2.446(10) . . ? C141 C144 2.879(9) . . ? C141 C145 2.441(9) . . ? C141 S14 2.778(7) . . ? C142 C144 2.447(9) . . ? C142 C145 2.760(9) . . ? C142 C146 2.400(10) . . ? C142 H143 2.059(7) . . ? C143 C1441 2.543(9) . . ? C143 C1444 2.968(10) . . ? C143 C145 2.371(10) . . ? C143 C146 2.759(11) . . ? C143 H1444c 2.691(7) . . ? C144 C1442 2.472(13) . . ? C144 C1443 2.504(12) . . ? C144 C1444 2.495(11) . . ? C144 C146 2.442(11) . . ? C144 H143 2.063(7) . . ? C144 H1442b 2.683(7) . . ? C144 H1442c 2.680(7) . . ? C144 H1444b 2.684(6) . . ? C144 H1444c 2.686(7) . . ? C144 H145 2.040(7) . . ? C1441 C145 2.563(10) . . ? C1441 H143 2.691(6) . . ? C1441 H1442a 2.089(7) . . ? C1441 H1442b 2.084(7) . . ? C1441 H1442c 2.078(6) . . ? C1441 H1443a 2.065(6) . . ? C1441 H1443b 2.054(7) . . ? C1441 H1443c 2.062(7) . . ? C1441 H1444a 2.060(7) . . ? C1441 H1444b 2.057(6) . . ? C1441 H1444c 2.055(7) . . ? C1442 C1443 2.463(16) . . ? C1442 C1444 2.451(13) . . ? C1442 H1444a 2.657(9) . . ? C1442 H1444c 2.625(11) . . ? C1443 C1444 2.430(19) . . ? C1443 C145 2.873(11) . . ? C1443 H1442a 2.686(12) . . ? C1443 H1444a 2.598(14) . . ? C1443 H1444b 2.647(15) . . ? C1443 H145 2.490(10) . . ? C1444 H1442a 2.638(9) . . ? C1444 H1442b 2.615(8) . . ? C1444 H1443a 2.613(11) . . ? C1444 H1443c 2.631(12) . . ? C145 S14 2.724(8) . . ? C146 H145 2.046(7) . . ? O211 C212 2.408(9) . . ? O211 C216 2.407(8) . . ? O211 S21 3.035(5) . . ? O211 O221 2.630(6) . . ? O211 S22 3.065(6) . . ? O211 O241 2.533(8) . . ? O211 H402b 2.644(4) . . ? O211 H40' 2.650(6) . . ? C211 C213 2.444(11) . . ? C211 C214 2.879(11) . . ? C211 C215 2.443(10) . . ? C211 S21 2.767(7) . . ? C211 S22 2.787(8) . . ? C212 C214 2.434(11) . . ? C212 C215 2.742(10) . . ? C212 C216 2.387(10) . . ? C212 C226 2.827(8) . . ? C212 H213 2.069(8) . . ? C213 C2141 2.536(12) . . ? C213 C2142 2.91(2) . . ? C213 C215 2.360(11) . . ? C213 C216 2.746(11) . . ? C213 S22 2.717(8) . . ? C213 H2142a 2.605(8) . . ? C214 C2142 2.43(2) . . ? C214 C2143 2.590(14) . . ? C214 C2144 2.514(16) . . ? C214 C2142' 2.54(2) . . ? C214 C2143' 2.32(5) . . ? C214 C2144' 2.53(3) . . ? C214 C216 2.427(11) . . ? C214 H213 2.069(8) . . ? C214 H2142a 2.608(7) . . ? C214 H2142b 2.607(8) . . ? C214 H2144a 2.681(8) . . ? C214 H2144b 2.682(6) . . ? C214 H2142'a 2.694(8) . . ? C214 H2142'b 2.693(8) . . ? C214 H2143'a 2.444(6) . . ? C214 H2143'b 2.445(7) . . ? C214 H215 2.013(8) . . ? C2141 C215 2.548(13) . . ? C2141 H213 2.675(9) . . ? C2141 H2142a 2.112(8) . . ? C2141 H2142b 2.110(8) . . ? C2141 H2142c 2.023(10) . . ? C2141 H2143a 2.199(10) . . ? C2141 H2143b 2.206(11) . . ? C2141 H2143c 2.162(10) . . ? C2141 H2144a 1.972(10) . . ? C2141 H2144b 1.968(7) . . ? C2141 H2144c 2.052(9) . . ? C2141 H2142'a 1.932(9) . . ? C2141 H2142'b 1.932(8) . . ? C2141 H2142'c 2.065(10) . . ? C2141 H2143'a 1.680(7) . . ? C2141 H2143'b 1.686(10) . . ? C2141 H2143'c 1.803(9) . . ? C2141 H2144'a 2.177(11) . . ? C2141 H2144'b 2.170(10) . . ? C2141 H2144'c 2.136(10) . . ? C2141 H215 2.678(10) . . ? C2142 C2143 2.64(2) . . ? C2142 C2144 2.70(2) . . ? C2142 C2143' 2.45(5) . . ? C2142 C2144' 2.26(3) . . ? C2142 H2143'c 2.686(14) . . ? C2142 H2144'a 2.26(2) . . ? C2142 H2144'c 2.502(18) . . ? C2143 C2144 2.38(2) . . ? C2143 C2142' 2.25(2) . . ? C2143 H2144b 2.383(14) . . ? C2143 H2144c 2.599(15) . . ? C2143 H2142'a 2.194(11) . . ? C2143 H2142'c 2.508(14) . . ? C2143 H2143'a 1.742(14) . . ? C2144 C2142' 2.49(2) . . ? C2144 C215 2.920(16) . . ? C2144 H2143a 2.516(17) . . ? C2144 H2143c 2.495(16) . . ? C2144 H2142'c 2.691(14) . . ? C2144 H2143'b 2.310(17) . . ? C2144 H2143'c 1.637(15) . . ? C2144 H2144'a 2.121(13) . . ? C2144 H215 2.536(14) . . ? C2142' C2143' 2.08(5) . . ? C2142' C2144' 2.25(3) . . ? C2142' H2143b 2.42(2) . . ? C2142' H2143c 2.354(16) . . ? C2142' H2144c 2.637(16) . . ? C2142' H2143'b 2.424(18) . . ? C2142' H2143'c 2.238(14) . . ? C2142' H2144'a 2.45(2) . . ? C2142' H2144'c 2.37(2) . . ? C2143' C2144' 2.49(7) . . ? C2143' H2142c 2.57(6) . . ? C2143' H2143b 1.55(6) . . ? C2143' H2144a 2.58(7) . . ? C2143' H2144b 1.77(6) . . ? C2143' H2144c 2.00(7) . . ? C2143' H2142'a 2.30(5) . . ? C2143' H2142'c 2.36(6) . . ? C2143' H2144'c 2.67(7) . . ? C2144' C215 2.88(3) . . ? C2144' H2142b 2.25(2) . . ? C2144' H2142c 2.41(3) . . ? C2144' H2144b 2.05(3) . . ? C2144' H2144c 1.60(2) . . ? C2144' H2142'b 2.25(3) . . ? C2144' H2142'c 2.53(3) . . ? C2144' H2143'a 2.29(3) . . ? C2144' H2143'c 2.44(3) . . ? C2144' H215 2.52(3) . . ? C215 S21 2.737(8) . . ? C215 H2144'b 2.658(8) . . ? C216 C242 2.772(11) . . ? C216 H215 2.047(7) . . ? S21 O241 3.024(4) . . ? S21 C241 2.760(6) . . ? S21 C243 2.746(8) . . ? S21 H243 2.799(2) . . ? O221 C222 2.399(7) . . ? O221 C226 2.402(10) . . ? O221 S22 3.032(6) . . ? O221 S23 3.013(4) . . ? C221 C223 2.408(9) . . ? C221 C224 2.817(11) . . ? C221 C225 2.407(12) . . ? C221 S22 2.766(7) . . ? C221 S23 2.772(7) . . ? C222 C224 2.425(11) . . ? C222 C225 2.755(10) . . ? C222 C226 2.400(9) . . ? C222 C236 2.724(11) . . ? C222 H223 2.041(6) . . ? C223 C2241 2.553(12) . . ? C223 C2243 2.93(2) . . ? C223 C225 2.361(9) . . ? C223 C226 2.751(8) . . ? C223 S23 2.735(8) . . ? C223 H2243b 2.639(6) . . ? C224 C2242 2.47(2) . . ? C224 C2243 2.396(18) . . ? C224 C2244 2.48(3) . . ? C224 C2242' 2.48(3) . . ? C224 C2243' 2.666(14) . . ? C224 C2244' 2.65(2) . . ? C224 C226 2.415(10) . . ? C224 H223 2.078(7) . . ? C224 H2242a 2.670(9) . . ? C224 H2242b 2.664(9) . . ? C224 H2243a 2.622(7) . . ? C224 H2243b 2.628(6) . . ? C224 H2242'a 2.682(8) . . ? C224 H2242'b 2.678(9) . . ? C224 H225 2.056(6) . . ? C2241 C225 2.572(11) . . ? C2241 H2242a 1.987(10) . . ? C2241 H2242b 1.989(9) . . ? C2241 H2242c 2.018(10) . . ? C2241 H2243a 2.005(9) . . ? C2241 H2243b 2.001(7) . . ? C2241 H2243c 1.992(7) . . ? C2241 H2244a 2.111(7) . . ? C2241 H2244b 2.115(8) . . ? C2241 H2244c 2.091(9) . . ? C2241 H2242'a 2.124(9) . . ? C2241 H2242'b 2.123(10) . . ? C2241 H2242'c 2.050(10) . . ? C2241 H2243'a 2.122(8) . . ? C2241 H2243'b 2.118(7) . . ? C2241 H2243'c 2.208(7) . . ? C2241 H2244'a 2.170(8) . . ? C2241 H2244'b 2.173(10) . . ? C2241 H2244'c 2.207(9) . . ? C2242 C2243 2.65(3) . . ? C2242 C2243' 2.47(2) . . ? C2242 C2244' 2.52(3) . . ? C2242 H2244a 1.981(15) . . ? C2242 H2244c 2.188(18) . . ? C2242 H2242'a 1.688(15) . . ? C2242 H2243'b 2.699(15) . . ? C2243 C2244 2.47(3) . . ? C2243 C2242' 2.44(4) . . ? C2243 H2244b 2.692(16) . . ? C2243 H2244c 2.69(2) . . ? C2243 H2243'b 1.65(2) . . ? C2243 H2244'b 1.954(19) . . ? C2243 H2244'c 2.26(2) . . ? C2244 C2242' 2.53(4) . . ? C2244 C2243' 2.80(2) . . ? C2244 C225 2.78(3) . . ? C2244 H2242a 2.69(3) . . ? C2244 H2242b 1.70(3) . . ? C2244 H2242c 2.05(3) . . ? C2244 H2242'b 2.58(3) . . ? C2244 H2242'c 2.60(3) . . ? C2244 H2244'b 1.95(3) . . ? C2244 H2244'c 1.51(2) . . ? C2244 H225 2.40(2) . . ? C2242' C2243' 2.03(3) . . ? C2242' C2244' 2.98(4) . . ? C2242' H2242b 1.86(2) . . ? C2242' H2243b 2.50(3) . . ? C2242' H2243c 2.62(3) . . ? C2242' H2243'b 1.96(3) . . ? C2242' H2243'c 2.38(3) . . ? C2243' C2244' 2.48(2) . . ? C2243' H223 2.622(15) . . ? C2243' H2242c 2.610(15) . . ? C2243' H2243a 1.592(17) . . ? C2243' H2242'a 2.275(16) . . ? C2243' H2242'c 2.280(17) . . ? C2243' H2244'b 2.669(14) . . ? C2243' H2244'c 2.650(14) . . ? C2244' H2242b 2.64(2) . . ? C2244' H2242c 2.62(2) . . ? C2244' H2243a 2.025(18) . . ? C2244' H2243c 2.190(15) . . ? C2244' H2244a 1.871(18) . . ? C2244' H2243'a 2.656(16) . . ? C225 S22 2.758(8) . . ? C225 H2244a 2.665(9) . . ? C226 H225 2.041(8) . . ? O231 C232 2.403(10) . . ? O231 C236 2.381(7) . . ? O231 S23 3.015(5) . . ? O231 O241 2.575(5) . . ? O231 S24 3.034(6) . . ? C231 C233 2.422(12) . . ? C231 C234 2.845(10) . . ? C231 C235 2.427(9) . . ? C231 S23 2.792(7) . . ? C231 S24 2.758(7) . . ? C232 C234 2.423(9) . . ? C232 C235 2.750(9) . . ? C232 C236 2.391(10) . . ? C232 C246 2.834(8) . . ? C232 H233 2.047(8) . . ? C233 C2341 2.559(10) . . ? C233 C2343' 2.801(18) . . ? C233 C235 2.376(11) . . ? C233 C236 2.758(12) . . ? C233 S24 2.746(7) . . ? C233 H2343'b 2.664(8) . . ? C234 C2342 2.531(19) . . ? C234 C2343 2.56(2) . . ? C234 C2344 2.500(14) . . ? C234 C2342' 2.436(12) . . ? C234 C2343' 2.46(2) . . ? C234 C2344' 2.41(6) . . ? C234 C236 2.430(11) . . ? C234 H233 2.063(7) . . ? C234 H2342'a 2.638(5) . . ? C234 H2342'b 2.637(6) . . ? C234 H2343'a 2.665(8) . . ? C234 H2343'b 2.666(8) . . ? C234 H2344'a 2.655(8) . . ? C234 H2344'b 2.655(7) . . ? C234 H235 2.086(8) . . ? C2341 C235 2.536(12) . . ? C2341 H2342a 1.963(7) . . ? C2341 H2342b 1.965(7) . . ? C2341 H2342c 2.085(6) . . ? C2341 H2343a 2.020(9) . . ? C2341 H2343b 2.016(8) . . ? C2341 H2343c 2.107(9) . . ? C2341 H2344a 2.253(9) . . ? C2341 H2344b 2.254(9) . . ? C2341 H2344c 2.153(9) . . ? C2341 H2342'a 2.101(7) . . ? C2341 H2342'b 2.103(8) . . ? C2341 H2342'c 2.041(6) . . ? C2341 H2343'a 2.051(9) . . ? C2341 H2343'b 2.047(8) . . ? C2341 H2343'c 2.054(10) . . ? C2341 H2344'a 2.041(9) . . ? C2341 H2344'b 2.043(9) . . ? C2341 H2344'c 2.038(9) . . ? C2342 C2343 2.55(3) . . ? C2342 C2344 2.10(2) . . ? C2342 C2343' 2.43(3) . . ? C2342 H2344b 2.38(2) . . ? C2342 H2344c 2.28(2) . . ? C2342 H2342'b 1.64(2) . . ? C2342 H2343'c 2.59(3) . . ? C2342 H2344'b 2.12(2) . . ? C2342 H2344'c 2.13(2) . . ? C2343 C2344 2.13(3) . . ? C2343 C2342' 2.70(2) . . ? C2343 H2344a 2.36(2) . . ? C2343 H2344c 2.32(2) . . ? C2343 H2343'a 1.80(2) . . ? C2343 H2344'a 2.10(2) . . ? C2343 H2344'c 2.17(2) . . ? C2344 C2342' 2.621(17) . . ? C2344 C2343' 2.64(2) . . ? C2344 C235 2.979(15) . . ? C2344 H2342a 2.124(11) . . ? C2344 H2342c 2.479(10) . . ? C2344 H2343b 2.164(12) . . ? C2344 H2343c 2.494(13) . . ? C2342' C2343' 2.38(2) . . ? C2342' C2344' 2.41(6) . . ? C2342' H2343'a 2.513(14) . . ? C2342' H2343'c 2.626(16) . . ? C2342' H2344'b 2.667(13) . . ? C2343' C2344' 2.43(7) . . ? C2343' H233 2.424(14) . . ? C2343' H2343b 1.613(15) . . ? C2343' H2342'b 2.568(17) . . ? C2343' H2342'c 2.555(15) . . ? C2343' H2344'c 2.692(17) . . ? C2344' C235 2.97(7) . . ? C2344' H2342a 2.01(6) . . ? C2344' H2342c 2.28(5) . . ? C2344' H2343b 2.07(7) . . ? C2344' H2343c 2.31(7) . . ? C2344' H2342'a 2.66(6) . . ? C2344' H2342'c 2.61(5) . . ? C2344' H2343'c 2.68(7) . . ? C235 S23 2.746(9) . . ? C236 H235 2.027(6) . . ? S23 H235 2.782(2) . . ? O241 C242 2.402(8) . . ? O241 C246 2.420(9) . . ? O241 S24 3.067(5) . . ? C241 C243 2.435(10) . . ? C241 C244 2.867(11) . . ? C241 C245 2.450(11) . . ? C241 S24 2.784(6) . . ? C242 C244 2.436(11) . . ? C242 C245 2.766(10) . . ? C242 C246 2.402(8) . . ? C242 H243 2.020(7) . . ? C243 C2441 2.557(11) . . ? C243 C2444 2.953(13) . . ? C243 C245 2.373(8) . . ? C243 C246 2.756(8) . . ? C243 H2444c 2.662(7) . . ? C244 C2442 2.499(11) . . ? C244 C2443 2.539(12) . . ? C244 C2444 2.502(12) . . ? C244 C246 2.437(10) . . ? C244 H243 2.038(6) . . ? C244 H2444b 2.690(7) . . ? C244 H2444c 2.687(7) . . ? C244 H245 2.071(6) . . ? C2441 C245 2.573(10) . . ? C2441 H2442a 2.084(7) . . ? C2441 H2442b 2.095(5) . . ? C2441 H2442c 2.079(7) . . ? C2441 H2443a 2.085(7) . . ? C2441 H2443b 2.080(6) . . ? C2441 H2443c 2.086(5) . . ? C2441 H2444a 2.066(7) . . ? C2441 H2444b 2.069(7) . . ? C2441 H2444c 2.078(6) . . ? C2442 C2443 2.474(9) . . ? C2442 C2444 2.469(13) . . ? C2442 H2443a 2.683(7) . . ? C2442 H2443b 2.669(6) . . ? C2442 H2444a 2.675(9) . . ? C2442 H2444c 2.671(10) . . ? C2443 C2444 2.464(12) . . ? C2443 C245 2.896(13) . . ? C2443 H2442a 2.666(7) . . ? C2443 H2442c 2.681(7) . . ? C2443 H2444a 2.654(8) . . ? C2443 H2444b 2.692(9) . . ? C2443 H245 2.538(9) . . ? C2444 H2442a 2.663(10) . . ? C2444 H2442b 2.684(9) . . ? C2444 H2443a 2.677(9) . . ? C245 S24 2.730(7) . . ? C246 H245 2.041(8) . . ? S24 H245 2.794(2) . . ? O10 N10 2.18(2) . . ? O10 C102 2.79(2) . . ? O10 H1144c 2.640(11) . '1 565' ? O10 H2443c 2.69(2) . . ? O10 H10 1.899(17) . . ? O10 H102c 2.567(18) . . ? C10 C101 2.389(19) . . ? C10 C102 2.58(2) . . ? C10 H101a 2.300(14) . . ? N10 H10 2.103(6) . . ? N10 H101a 1.929(7) . . ? N10 H101b 1.959(7) . . ? N10 H101c 2.017(7) . . ? N10 H102a 1.886(7) . . ? N10 H102b 1.892(6) . . ? N10 H102c 2.001(6) . . ? C101 C102 2.477(19) . . ? C101 H10 2.469(11) . . ? C101 H102b 2.441(9) . . ? C102 H101b 2.620(18) . . ? O20 N20 2.332(17) . . ? O20 C202 2.67(4) . . ? O20 N20' 2.63(3) . . ? O20 C202' 2.86(2) . . ? O20 O60' 2.798(15) . '2 666' ? O20 H20 2.000(12) . . ? O20 H202c 2.668(10) . . ? O20 H20' 2.004(10) . . ? O20 H202'b 2.579(8) . . ? O20 H60 2.113(8) . '2 666' ? C20 C201 2.36(3) . . ? C20 C202 2.49(4) . . ? C20 C201' 2.57(3) . . ? C20 C202' 2.18(2) . . ? C20 H201b 2.364(18) . . ? C20 H202c 2.663(18) . . ? C20 H20' 1.942(18) . . ? C20 H201'c 2.431(17) . . ? C20 H202'a 2.687(14) . . ? C20 H202'b 2.383(13) . . ? N20 C202' 2.22(2) . . ? N20 H20 2.006(16) . . ? N20 H201a 1.908(14) . . ? N20 H201b 1.926(17) . . ? N20 H201c 2.004(15) . . ? N20 H202a 2.065(16) . . ? N20 H202b 2.068(17) . . ? N20 H202c 2.026(15) . . ? N20 H20' 1.535(15) . . ? N20 H201'a 1.669(15) . . ? N20 H201'b 2.312(14) . . ? N20 H202'c 2.675(11) . . ? C201 C202 2.68(4) . . ? C201 C20' 2.65(4) . . ? C201 C202' 2.73(3) . . ? C201 H20 2.60(2) . . ? C201 H202a 2.55(3) . . ? C201 H201'a 1.59(3) . . ? C202 N20' 2.23(3) . . ? C202 C201' 2.22(4) . . ? C202 C40' 2.60(4) . '1 655' ? C202 N40' 2.27(4) . '1 655' ? C202 C401' 2.65(5) . '1 655' ? C202 C402' 2.59(6) . '1 655' ? C202 H201'a 1.81(3) . . ? C202 H201'c 2.61(3) . . ? C202 H401'a 2.45(3) . '1 655' ? C202 H402'c 1.89(4) . '1 655' ? C20' C201' 2.54(4) . . ? C20' C202' 2.47(3) . . ? C20' H20 1.95(3) . . ? C20' H202a 2.58(3) . . ? C20' H202b 1.90(3) . . ? C20' H202c 1.79(3) . . ? C20' H201'a 2.67(3) . . ? C20' H201'c 2.67(3) . . ? C20' H202'b 2.57(2) . . ? C20' H401'a 2.67(3) . '1 655' ? N20' C601 2.60(4) . '1 655' ? N20' H20 2.30(3) . . ? N20' H201a 2.597(15) . . ? N20' H201b 2.076(18) . . ? N20' H201c 1.93(2) . . ? N20' H202a 2.648(17) . . ? N20' H202b 2.29(2) . . ? N20' H20' 2.426(18) . . ? N20' H201'a 1.94(2) . . ? N20' H201'b 2.04(2) . . ? N20' H201'c 1.977(15) . . ? N20' H202'a 1.958(17) . . ? N20' H202'b 1.917(17) . . ? N20' H202'c 1.549(16) . . ? N20' H601c 1.81(2) . '1 655' ? C201' C202' 2.46(3) . . ? C201' H201a 1.59(2) . . ? C201' H201b 1.73(3) . . ? C201' H202a 2.01(3) . . ? C201' H202b 2.53(3) . . ? C201' H20' 2.64(3) . . ? C201' H202'c 2.49(2) . . ? C201' H601c 2.49(2) . '1 655' ? C202' N60 2.47(2) . '1 655' ? C202' C601 2.38(4) . '1 655' ? C202' C602 2.24(4) . '1 655' ? C202' H20 2.49(2) . . ? C202' H201b 2.68(2) . . ? C202' H601b 2.61(2) . '1 655' ? C202' H601c 1.83(2) . '1 655' ? C202' H602b 1.611(18) . '1 655' ? C202' H602c 2.67(2) . '1 655' ? O30 N30 2.286(17) . . ? O30 C301 2.88(3) . . ? O30 C30' 2.44(2) . . ? O30 N30' 2.65(2) . . ? O30 C302' 2.45(4) . . ? O30 O60' 2.918(18) . '2 666' ? O30 H30 1.913(13) . . ? O30 H301a 2.614(16) . . ? O30 H302'a 2.527(14) . . ? O30 H302'c 2.471(14) . . ? O30 H502a 2.570(10) . . ? O30 H50' 2.190(10) . . ? O30 H60 2.699(15) . '2 666' ? C30 C301 2.50(3) . . ? C30 C302 2.41(3) . . ? C30 H301a 2.56(2) . . ? C30 H302a 2.683(17) . . ? C30 H302'a 1.68(2) . . ? C30 H302'b 2.65(2) . . ? C30 H302'c 2.08(2) . . ? N30 O30' 2.83(2) . . ? N30 C30' 2.50(3) . . ? N30 C301' 2.63(3) . . ? N30 H30 1.846(13) . . ? N30 H301a 2.108(14) . . ? N30 H301b 2.066(14) . . ? N30 H301c 2.341(15) . . ? N30 H302a 2.114(13) . . ? N30 H302b 2.004(14) . . ? N30 H302c 1.966(10) . . ? C301 C302 2.60(3) . . ? C301 N30' 2.85(3) . . ? C301 C401' 2.16(4) . '1 655' ? C301 H302'a 1.74(2) . . ? C301 H302'b 1.52(2) . . ? C301 H401'a 1.65(2) . '1 655' ? C301 H401'b 2.41(2) . '1 655' ? C301 H401'c 2.19(2) . '1 655' ? C302 H30 2.44(2) . . ? C302 H301'a 2.218(18) . . ? C302 H301'c 1.95(2) . . ? C302 H302'a 1.812(18) . . ? C302 H302'c 2.45(2) . . ? O30' N30' 2.32(3) . . ? O30' C40 2.85(2) . . ? O30' H30 2.095(13) . . ? O30' H30' 1.915(10) . . ? O30' H401b 2.405(10) . . ? C30' C301' 2.37(4) . . ? C30' C40 2.45(3) . . ? C30' N40 2.59(2) . . ? C30' C401 2.11(2) . . ? C30' H30 1.977(19) . . ? C30' H301'b 2.192(17) . . ? C30' H401a 2.255(14) . . ? N30' C401 2.35(3) . . ? N30' H30 1.690(17) . . ? N30' H302a 1.77(3) . . ? N30' H302b 2.58(2) . . ? N30' H302c 1.96(2) . . ? N30' H30' 2.11(2) . . ? N30' H301'a 2.157(18) . . ? N30' H301'b 1.998(18) . . ? N30' H301'c 2.02(2) . . ? N30' H302'a 2.32(2) . . ? N30' H302'b 2.36(2) . . ? N30' H302'c 2.49(2) . . ? N30' H401a 2.52(2) . . ? N30' H401b 1.61(2) . . ? N30' H401c 2.626(17) . . ? C301' H302a 1.66(3) . . ? C301' H302c 1.81(4) . . ? C301' H30' 2.40(4) . . ? C301' H401a 2.09(4) . . ? C301' H401b 1.55(4) . . ? C302' H30 2.15(4) . . ? C302' H301a 1.75(3) . . ? C302' H301b 1.95(4) . . ? C302' H301c 1.94(4) . . ? C302' H302a 2.33(4) . . ? C302' H302b 1.86(4) . . ? C302' H302c 2.11(3) . . ? O40 N40 2.276(16) . . ? O40 C401 2.80(2) . . ? O40 O40' 2.35(3) . . ? O40 H40 2.060(16) . . ? O40 H401b 2.252(14) . . ? C40 C401 2.51(3) . . ? C40 C402 2.30(2) . . ? C40 C40' 2.33(4) . . ? C40 N40' 2.74(3) . . ? C40 C402' 2.57(3) . . ? C40 H30' 1.66(2) . . ? C40 H401b 2.38(2) . . ? C40 H402b 2.584(18) . . ? C40 H402c 2.586(15) . . ? C40 H402'b 2.057(15) . . ? C40 H402'c 2.561(18) . . ? N40 O40' 2.71(3) . . ? N40 N40' 2.80(2) . . ? N40 C402' 2.20(4) . . ? N40 H30' 1.644(13) . . ? N40 H301'b 2.203(16) . . ? N40 H40 1.997(13) . . ? N40 H401a 1.924(15) . . ? N40 H401b 1.909(15) . . ? N40 H401c 2.130(15) . . ? N40 H402a 1.942(11) . . ? N40 H402b 1.931(14) . . ? N40 H402c 2.006(14) . . ? N40 H402'c 2.634(15) . . ? C401 C402 2.53(3) . . ? C401 H30' 1.518(17) . . ? C401 H301'a 2.03(2) . . ? C401 H301'c 2.32(2) . . ? C401 H402a 2.504(18) . . ? C402 C40' 2.88(3) . . ? C402 N40' 2.03(3) . . ? C402 H40 2.478(17) . . ? C402 H402'a 1.859(18) . . ? C402 H402'c 2.25(2) . . ? O40' N40' 2.35(2) . . ? O40' C402' 2.81(3) . . ? O40' H202b 2.35(2) . '1 455' ? O40' H40' 2.15(2) . . ? O40' H402'c 2.442(16) . . ? O40' H601a 1.769(18) . . ? O40' H601b 1.99(2) . . ? O40' H601c 2.15(2) . . ? C40' C401' 2.50(3) . . ? C40' C402' 2.40(4) . . ? C40' C601 2.36(4) . . ? C40' H202b 1.76(3) . '1 455' ? C40' H402b 2.64(3) . . ? C40' H402c 2.66(3) . . ? C40' H402'b 2.54(3) . . ? C40' H402'c 2.31(3) . . ? C40' H601a 2.50(2) . . ? C40' H601b 1.85(3) . . ? C40' H601c 2.58(3) . . ? N40' H202a 2.58(3) . '1 455' ? N40' H202b 1.71(3) . '1 455' ? N40' H202c 2.51(2) . '1 455' ? N40' H40 2.103(16) . . ? N40' H402b 1.85(2) . . ? N40' H402c 1.56(2) . . ? N40' H401'a 2.111(18) . . ? N40' H401'b 2.193(15) . . ? N40' H401'c 1.87(2) . . ? N40' H402'a 2.25(2) . . ? N40' H402'b 1.72(2) . . ? N40' H402'c 1.70(2) . . ? C401' C402' 2.44(5) . . ? C401' H202b 2.35(3) . '1 455' ? C401' H202c 2.46(4) . '1 455' ? C401' H301a 2.29(3) . '1 455' ? C401' H301b 2.35(3) . '1 455' ? C401' H302'c 2.60(3) . '1 455' ? C401' H402c 2.64(3) . . ? C401' H40' 2.03(2) . . ? C402' H202a 2.34(5) . '1 455' ? C402' H202b 2.32(4) . '1 455' ? C402' H40 2.32(3) . . ? C402' H402a 1.98(5) . . ? C402' H402b 1.79(5) . . ? C402' H40' 2.68(4) . . ? C402' H401'b 2.62(3) . . ? O50 N50 2.491(15) . . ? O50 N50' 2.082(15) . . ? O50 C501' 2.55(2) . . ? O50 H50 2.289(6) . . ? O50 H50' 1.891(6) . . ? O50 H501'a 2.431(6) . . ? C50 C501 2.44(4) . . ? C50 C502 2.47(4) . . ? C50 C502' 2.63(2) . . ? C50 H501a 2.485(19) . . ? C50 H502a 2.616(15) . . ? C50 H50' 2.550(13) . . ? C50 H501'b 1.918(17) . . ? C50 H501'c 1.83(2) . . ? N50 H50 1.895(11) . . ? N50 H501a 2.102(10) . . ? N50 H501b 2.136(13) . . ? N50 H501c 2.153(12) . . ? N50 H502a 2.009(10) . . ? N50 H502b 2.013(10) . . ? N50 H502c 2.035(12) . . ? N50 H50' 2.607(10) . . ? N50 H501'a 1.816(11) . . ? N50 H501'c 1.530(12) . . ? N50 H502'a 2.228(10) . . ? N50 H502'b 1.688(13) . . ? N50 H502'c 2.033(12) . . ? C501 C502 2.45(4) . . ? C501 N50' 2.23(3) . . ? C501 C502' 2.24(3) . . ? C501 H2244'b 2.68(3) . '1 655' ? C501 H50 2.40(3) . . ? C501 H502c 2.65(2) . . ? C501 H501'a 2.23(3) . . ? C501 H502'b 1.57(2) . . ? C501 H502'c 2.61(2) . . ? C502 C50' 2.04(4) . . ? C502 C501' 2.38(3) . . ? C502 H50' 2.26(3) . . ? C502 H501'b 2.61(3) . . ? C50' C501' 2.37(2) . . ? C50' C502' 2.34(2) . . ? C50' H50 2.612(10) . . ? C50' H502a 1.629(14) . . ? C50' H502b 2.406(15) . . ? C50' H501'a 2.683(10) . . ? C50' H502'a 2.612(15) . . ? N50' H50 2.233(10) . . ? N50' H502b 1.743(12) . . ? N50' H502c 1.957(13) . . ? N50' H50' 1.903(10) . . ? N50' H501'a 2.210(10) . . ? N50' H501'b 2.116(8) . . ? N50' H501'c 2.123(10) . . ? N50' H502'a 1.961(12) . . ? N50' H502'b 1.977(13) . . ? N50' H502'c 1.986(13) . . ? C501' C502' 2.40(2) . . ? C501' H501a 1.50(2) . . ? C501' H501b 2.20(2) . . ? C501' H501c 2.15(2) . . ? C501' H502'b 2.38(2) . . ? C502' H501b 2.482(16) . . ? C502' H501c 2.518(13) . . ? C502' H50' 2.565(17) . . ? C502' H501'b 2.595(13) . . ? C502' H501'c 2.673(14) . . ? O60 N60 2.22(2) . . ? O60 C601 2.89(3) . . ? O60 H60 1.606(13) . . ? O60 H601a 2.435(10) . . ? O60 H602c 2.623(12) . '2 566' ? C60 C601 2.63(3) . . ? C60 C602 2.46(3) . . ? C60 C602 2.91(3) . '2 566' ? C60 H502a 2.648(18) . '2 666' ? C60 H601a 2.554(15) . . ? C60 H602a 2.593(19) . . ? C60 H602c 1.924(17) . '2 566' ? N60 C602 2.40(4) . '2 566' ? N60 O60' 2.064(18) . . ? N60 H202'b 2.118(15) . '1 455' ? N60 H202'c 1.955(15) . '1 455' ? N60 H60 2.374(13) . . ? N60 H601a 2.070(18) . . ? N60 H601b 2.075(16) . . ? N60 H601c 2.160(14) . . ? N60 H602a 2.579(18) . '2 566' ? N60 H602a 2.120(19) . . ? N60 H602b 2.127(18) . . ? N60 H602c 2.087(17) . . ? C601 C602 2.81(4) . . ? C601 H202'b 2.35(3) . '1 455' ? C601 H202'c 1.66(4) . '1 455' ? C601 H40 2.69(3) . . ? C601 H602a 2.62(3) . '2 566' ? C601 H602c 2.41(3) . '2 566' ? C602 C602 2.59(6) . '2 566' ? C602 H202'a 2.26(4) . '1 455' ? C602 H202'b 1.59(3) . '1 455' ? C602 H202'c 2.36(3) . '1 455' ? C602 H601b 2.54(3) . '2 566' ? C602 H602c 2.05(4) . '2 566' ? O60' H602c 2.371(12) . '2 566' ? H113 H1142c 2.35151(16) . . ? H113 H1143b 2.27032(14) . . ? H1142a H1142b 1.55139(11) . . ? H1142a H1142c 1.55158(13) . . ? H1142b H1142c 1.55143(10) . . ? H1143a H1143b 1.55134(12) . . ? H1143a H1143c 1.55143(9) . . ? H1143b H1143c 1.55154(15) . . ? H1144a H1144b 1.55141(9) . . ? H1144a H1144c 1.55135(11) . . ? H1144b H1144c 1.55146(19) . . ? H1144b H115 2.31020(14) . . ? H1144c H115 2.21267(14) . . ? H123 H1242b 2.29366(15) . . ? H1242a H1242b 1.55154(12) . . ? H1242a H1242c 1.55147(11) . . ? H1242b H1242c 1.55175(11) . . ? H1243a H1243b 1.55134(14) . . ? H1243a H1243c 1.55144(13) . . ? H1243b H1243c 1.55155(13) . . ? H1244a H1244b 1.55122(12) . . ? H1244a H1244c 1.55125(15) . . ? H1244b H1244c 1.55127(14) . . ? H1244b H125 2.28258(17) . . ? H1244b H402'a 1.99528(17) . . ? H1244c H125 2.19658(13) . . ? H133 H1343b 2.2181(2) . . ? H133 H1343c 2.3245(3) . . ? H1342a H1342b 1.55107(11) . . ? H1342a H1342c 1.55121(10) . . ? H1342b H1342c 1.55114(12) . . ? H1342c H135 2.2639(2) . . ? H1342c H1444b 2.39353(14) . '2 655' ? H1343a H1343b 1.5518(2) . . ? H1343a H1343c 1.55152(11) . . ? H1343b H1343c 1.55149(9) . . ? H1344a H1344b 1.55101(10) . . ? H1344a H1344c 1.5513(2) . . ? H1344b H1344c 1.55126(11) . . ? H143 H1444c 2.15570(18) . . ? H1442a H1442b 1.55140(11) . . ? H1442a H1442c 1.55094(12) . . ? H1442b H1442c 1.55134(11) . . ? H1443a H1443b 1.55125(12) . . ? H1443a H1443c 1.55123(10) . . ? H1443b H1443c 1.55128(11) . . ? H1443b H145 2.1023(2) . . ? H1444a H1444b 1.55083(10) . . ? H1444a H1444c 1.55124(11) . . ? H1444b H1444c 1.5512(2) . . ? H1444c H2343a 2.2845(3) . '1 545' ? H1444c H2343'b 2.2619(3) . '1 545' ? H213 H2142a 2.14068(16) . . ? H213 H2143b 2.28620(16) . . ? H213 H2142'a 2.24434(14) . . ? H2142a H2142b 1.55127(11) . . ? H2142a H2142c 1.56435(19) . . ? H2142a H2142'b 1.26056(12) . . ? H2142a H2142'c 1.8539(2) . . ? H2142b H2142c 1.56431(12) . . ? H2142b H2142'a 1.96654(12) . . ? H2142b H2142'c 2.05055(16) . . ? H2142b H2144'a 1.8478(2) . . ? H2142c H2142'a 1.42317(14) . . ? H2142c H2142'b 1.03856(8) . . ? H2142c H2144'c 2.2694(3) . . ? H2143a H2143b 1.55131(14) . . ? H2143a H2143c 1.55725(11) . . ? H2143a H2144b 2.14152(19) . . ? H2143a H2143'a 1.47777(12) . . ? H2143a H2143'c 1.83500(14) . . ? H2143a H302b 2.3086(2) . '1 455' ? H2143b H2143c 1.5575(2) . . ? H2143b H2142'a 1.98233(17) . . ? H2143b H2143'b 1.07163(13) . . ? H2143b H2143'c 2.2697(3) . . ? H2143b H302b 2.2739(2) . '1 455' ? H2143c H2144c 2.3556(2) . . ? H2143c H2142'c 2.23987(19) . . ? H2143c H2143'a 2.06752(13) . . ? H2143c H2143'b 1.18279(7) . . ? H2143c H2143'c .98350(9) . . ? H2144a H2144b 1.55120(11) . . ? H2144a H2144c 1.53687(13) . . ? H2144a H2143'a 1.99578(11) . . ? H2144a H2144'a 1.58124(11) . . ? H2144a H2144'c 1.36585(9) . . ? H2144a H215 2.15537(12) . . ? H2144b H2144c 1.53690(12) . . ? H2144b H2143'b 2.2137(2) . . ? H2144b H2143'c 1.87846(11) . . ? H2144b H2144'b 1.74297(11) . . ? H2144b H2144'c 2.3365(2) . . ? H2144c H2143'a 1.72895(13) . . ? H2144c H2143'c 1.37446(11) . . ? H2144c H2144'b 1.81571(15) . . ? H2144c H2144'c 1.19184(8) . . ? H2144c H301'c 2.3798(3) . '2 565' ? H2142'a H2142'b 1.55123(9) . . ? H2142'a H2142'c 1.52611(18) . . ? H2142'b H2142'c 1.52594(11) . . ? H2142'b H2144'a 2.05352(19) . . ? H2142'c H2143'c 2.08846(17) . . ? H2142'c H2144'c 2.2608(2) . . ? H2142'c H2443b 2.37733(15) . '1 455' ? H2143'a H2143'b 1.55131(16) . . ? H2143'a H2143'c 1.52751(9) . . ? H2143'a H2144'b 2.21489(13) . . ? H2143'b H2143'c 1.52765(15) . . ? H2143'c H2144'c 2.23566(13) . . ? H2144'a H2144'b 1.55118(12) . . ? H2144'a H2144'c 1.55690(11) . . ? H2144'b H2144'c 1.55681(10) . . ? H2144'b H215 2.01599(12) . . ? H2144'c H301'a 2.2999(3) . '2 565' ? H223 H2243b 2.10903(13) . . ? H223 H2243'b 2.16663(19) . . ? H2242a H2242b 1.55126(11) . . ? H2242a H2242c 1.54785(9) . . ? H2242a H2242'a 1.06802(9) . . ? H2242a H2242'c 1.22874(9) . . ? H2242b H2242c 1.54802(12) . . ? H2242b H2244a 1.36213(9) . . ? H2242b H2244c 2.17387(17) . . ? H2242b H2242'b 1.18198(10) . . ? H2242b H2242'c 1.99970(12) . . ? H2242c H2244a 2.30892(15) . . ? H2242c H2244c 1.92365(13) . . ? H2242c H2242'a 2.21157(15) . . ? H2242c H2242'b 1.64017(10) . . ? H2243a H2243b 1.55128(11) . . ? H2243a H2243c 1.55446(13) . . ? H2243a H2243'a .99033(7) . . ? H2243a H2243'b 2.37611(15) . . ? H2243a H2243'c 2.12969(16) . . ? H2243a H2244'b 1.58803(11) . . ? H2243a H201b 2.04984(16) . '2 666' ? H2243b H2243c 1.55442(9) . . ? H2243b H2243'c 1.59227(12) . . ? H2243c H2243'a 1.23349(8) . . ? H2243c H2243'b 1.84928(13) . . ? H2243c H2244'b 2.34452(15) . . ? H2243c H2244'c 2.06454(15) . . ? H2244a H2244b 1.55140(18) . . ? H2244a H2244c 1.55623(12) . . ? H2244a H2244'a 1.36197(15) . . ? H2244a H2244'c 2.3188(3) . . ? H2244a H225 2.1073(2) . . ? H2244b H2244c 1.55617(13) . . ? H2244b H2244'b 1.33248(18) . . ? H2244b H2244'c 1.58328(13) . . ? H2244b H225 2.22498(15) . . ? H2244c H2244'a 1.38262(12) . . ? H2244c H2244'b 2.1730(2) . . ? H2242'a H2242'b 1.55132(14) . . ? H2242'a H2242'c 1.56430(9) . . ? H2242'a H2243'b 1.8289(3) . . ? H2242'a H2344a 2.38781(16) . . ? H2242'a H2344b 2.29476(18) . . ? H2242'b H2242'c 1.56423(12) . . ? H2242'c H2243'b 2.3706(2) . . ? H2242'c H2243'c 2.2235(3) . . ? H2243'a H2243'b 1.55130(11) . . ? H2243'a H2243'c 1.53779(12) . . ? H2243'b H2243'c 1.53787(9) . . ? H2244'a H2244'b 1.5513(2) . . ? H2244'a H2244'c 1.54681(12) . . ? H2244'a H225 2.28226(16) . . ? H2244'b H2244'c 1.54679(12) . . ? H2244'b H501c 1.95272(12) . '1 455' ? H233 H2343a 2.1783(2) . . ? H233 H2343'a 2.21563(14) . . ? H233 H2343'b 2.1121(2) . . ? H2342a H2342b 1.55120(11) . . ? H2342a H2342c 1.53131(9) . . ? H2342a H2344b 1.95812(14) . . ? H2342a H2344c 2.37723(17) . . ? H2342a H2342'b 2.25817(15) . . ? H2342a H2342'c 1.68552(10) . . ? H2342a H2344'b 1.75230(12) . . ? H2342a H2344'c 2.31362(18) . . ? H2342a H235 2.26611(17) . . ? H2342b H2342c 1.53117(12) . . ? H2342b H2342'c 1.04345(10) . . ? H2342c H2344c 2.28511(16) . . ? H2342c H2344c 2.01919(18) . '2 676' ? H2342c H2342'a 1.75724(15) . . ? H2342c H2342'b 2.13940(15) . . ? H2342c H2344'c 2.07140(15) . . ? H2342c H2344'c 2.06177(16) . '2 676' ? H2343a H2343b 1.55127(12) . . ? H2343a H2343c 1.53768(11) . . ? H2343a H2343'a 1.09213(7) . . ? H2343a H2343'c 1.26152(9) . . ? H2343b H2343c 1.53782(9) . . ? H2343b H2344a 1.96607(15) . . ? H2343b H2343'b 1.13296(8) . . ? H2343b H2343'c 1.98414(13) . . ? H2343b H2344'a 1.76111(15) . . ? H2343b H2344'c 2.3710(3) . . ? H2343c H2344c 2.31735(18) . . ? H2343c H2343'a 2.17502(14) . . ? H2343c H2343'b 1.58183(12) . . ? H2343c H2344'c 2.10680(18) . . ? H2344a H2344b 1.5514(2) . . ? H2344a H2344c 1.56793(10) . . ? H2344a H2344'b 1.5710(2) . . ? H2344a H2344'c 1.74184(10) . . ? H2344b H2344c 1.56801(11) . . ? H2344b H2344'a 1.5787(2) . . ? H2344b H2344'c 1.74446(11) . . ? H2344b H235 2.24781(18) . . ? H2344c H2344'a 1.40993(10) . . ? H2344c H2344'b 1.40629(10) . . ? H2344c H2344'c 2.32445(14) . '2 676' ? H2342'a H2342'b 1.55125(11) . . ? H2342'a H2342'c 1.56241(11) . . ? H2342'a H235 2.38326(15) . . ? H2342'b H2342'c 1.56250(12) . . ? H2342'b H2343'a 2.2928(3) . . ? H2342'b H501b 2.1832(2) . . ? H2343'a H2343'b 1.55118(11) . . ? H2343'a H2343'c 1.55199(13) . . ? H2343'b H2343'c 1.55206(10) . . ? H2344'a H2344'b 1.5514(2) . . ? H2344'a H2344'c 1.55370(9) . . ? H2344'b H2344'c 1.55372(10) . . ? H2344'b H235 2.2743(2) . . ? H2344'c H2344'c 2.17305(14) . '2 676' ? H243 H2444c 2.13775(16) . . ? H2442a H2442b 1.55149(11) . . ? H2442a H2442c 1.55108(10) . . ? H2442b H2442c 1.55142(11) . . ? H2443a H2443b 1.55135(10) . . ? H2443a H2443c 1.5509(2) . . ? H2443b H2443c 1.55129(9) . . ? H2443b H245 2.1512(2) . . ? H2444a H2444b 1.5516(2) . . ? H2444a H2444c 1.55152(11) . . ? H2444b H2444c 1.55157(12) . . ? H10 H101a 1.99979(13) . . ? H101a H101b 1.55138(9) . . ? H101a H101c 1.56122(11) . . ? H101b H101c 1.60375(14) . . ? H101b H102b 2.20034(16) . . ? H102a H102b 1.55122(12) . . ? H102a H102c 1.5735(2) . . ? H102b H102c 1.65661(13) . . ? H20 H201b 2.29211(14) . . ? H201a H201b 1.5513(2) . . ? H201a H201c 1.55871(9) . . ? H201a H201'a 1.78439(12) . . ? H201a H201'b 1.98426(12) . . ? H201b H201c 1.55892(10) . . ? H201b H201'b 1.84384(13) . . ? H201b H201'c 1.08304(15) . . ? H201c H201'a 1.35558(15) . . ? H201c H201'c 1.12160(8) . . ? H202a H202b 1.55124(13) . . ? H202a H202c 1.54974(12) . . ? H202a H20' 1.91803(13) . . ? H202a H201'a 1.25692(14) . . ? H202a H402'a 2.3149(3) . '1 655' ? H202a H402'c 1.37630(9) . '1 655' ? H202b H202c 1.54152(9) . . ? H202b H20' 1.64535(11) . . ? H202b H201'a 2.13142(15) . . ? H202b H40' 2.3492(2) . '1 655' ? H202b H401'a 2.28087(14) . '1 655' ? H202b H402'c 1.71393(14) . '1 655' ? H202c H401'a 2.18788(18) . '1 655' ? H202c H402'c 2.29880(17) . '1 655' ? H20' H401'a 2.30750(17) . '1 655' ? H201'a H201'b 1.56046(17) . . ? H201'a H201'c 1.56058(10) . . ? H201'a H402'c 2.3026(2) . '1 655' ? H201'b H201'c 1.55129(11) . . ? H201'b H501c 2.2380(2) . '2 766' ? H201'b H501'b 1.96750(14) . '2 766' ? H202'a H202'b 1.55168(11) . . ? H202'a H202'c 1.55164(12) . . ? H202'a H602b 1.43335(12) . '1 655' ? H202'b H202'c 1.53776(11) . . ? H202'b H601b 2.32647(18) . '1 655' ? H202'b H601c 2.17202(15) . '1 655' ? H202'b H602b 1.14441(17) . '1 655' ? H202'b H602c 1.75792(13) . '1 655' ? H202'c H601b 2.21205(17) . '1 655' ? H202'c H601c 1.06882(12) . '1 655' ? H202'c H602b 2.05798(16) . '1 655' ? H30 H302a 2.3592(3) . . ? H30 H302'a 2.06856(15) . . ? H301a H301b 1.55140(11) . . ? H301a H301c 1.5832(2) . . ? H301a H302'a 1.85743(11) . . ? H301a H302'b 2.2841(3) . . ? H301a H302'c 1.03660(7) . . ? H301a H401'a 1.72678(11) . '1 655' ? H301a H401'c 2.3025(2) . '1 655' ? H301b H301c 1.58327(10) . . ? H301b H302'b 2.11177(18) . . ? H301b H302'c .98752(9) . . ? H301b H401'a 1.62803(13) . '1 655' ? H301c H302'a 2.23783(14) . . ? H301c H302'b 1.53301(10) . . ? H301c H302'c 1.44906(11) . . ? H301c H401'a 1.40254(10) . '1 655' ? H301c H401'b 1.58413(10) . '1 655' ? H301c H401'c 1.32059(11) . '1 655' ? H302a H302b 1.52148(12) . . ? H302a H302c 1.52153(11) . . ? H302a H301'a 2.14106(16) . . ? H302a H301'c 1.21848(9) . . ? H302a H302'b 2.30117(15) . . ? H302b H302c 1.55138(11) . . ? H302b H302'a 1.8062(3) . . ? H302b H302'b 1.38728(10) . . ? H302c H301'a 1.64475(12) . . ? H302c H301'c 1.99470(14) . . ? H302c H302'b 1.48542(11) . . ? H30' H301'b 1.8483(3) . . ? H30' H401a 1.83676(15) . . ? H30' H401c 2.2565(3) . . ? H301'a H301'b 1.51130(11) . . ? H301'a H301'c 1.51144(14) . . ? H301'a H401a 2.18772(17) . . ? H301'a H401b 2.2668(3) . . ? H301'a H401c 1.65456(12) . . ? H301'b H301'c 1.55131(9) . . ? H301'b H401a 1.54422(13) . . ? H301'b H401b 1.04960(15) . . ? H301'c H401b 2.1561(2) . . ? H301'c H401c 1.90237(12) . . ? H302'a H302'b 1.55135(14) . . ? H302'a H302'c 1.57070(14) . . ? H302'b H302'c 1.5705(2) . . ? H302'c H401'a 2.03214(13) . '1 655' ? H40 H40' 2.17832(14) . . ? H40 H402'b 2.0933(2) . . ? H40 H402'c 2.14524(14) . . ? H401a H401b 1.55147(14) . . ? H401a H401c 1.57521(12) . . ? H401b H401c 1.57502(18) . . ? H402a H402b 1.55124(12) . . ? H402a H402c 1.56011(17) . . ? H402a H402'a 2.11029(14) . . ? H402a H402'b 1.5176(2) . . ? H402b H402c 1.56032(14) . . ? H402b H402'b 1.46141(11) . . ? H402c H402'a 1.04456(10) . . ? H402c H402'c 1.47241(16) . . ? H40' H401'c 2.00016(16) . . ? H40' H601b 2.3568(3) . . ? H401'a H401'b 1.5514(2) . . ? H401'a H401'c 1.53392(11) . . ? H401'b H401'c 1.41955(11) . . ? H402'a H402'b 1.42648(11) . . ? H402'a H402'c 1.4265(2) . . ? H402'b H402'c 1.55135(13) . . ? H50 H501a 2.01693(13) . . ? H50 H501'b 1.72155(11) . . ? H50 H501'c 1.65118(15) . . ? H501a H501b 1.5571(2) . . ? H501a H501c 1.55733(11) . . ? H501a H501'a 1.83714(12) . . ? H501a H501'b 1.25939(10) . . ? H501a H501'c 1.04290(6) . . ? H501b H501c 1.55128(11) . . ? H501b H501'b 2.1837(2) . . ? H501b H501'c 1.45873(12) . . ? H501b H502'b 1.57527(11) . . ? H501c H501'b 1.47095(11) . . ? H501c H501'c 2.07479(16) . . ? H501c H502'b 1.81659(15) . . ? H502a H502b 1.55010(12) . . ? H502a H502c 1.54996(10) . . ? H502a H50' 1.55101(11) . . ? H502a H502'a 1.59520(13) . . ? H502a H502'c 1.62688(10) . . ? H502b H502c 1.55138(11) . . ? H502b H50' 2.37585(15) . . ? H502b H502'b 1.47486(10) . . ? H502b H502'c 1.62871(12) . . ? H502c H502'a 1.47311(11) . . ? H502c H502'b 1.56484(12) . . ? H501'a H501'b 1.53499(10) . . ? H501'a H501'c 1.53502(15) . . ? H501'b H501'c 1.55141(10) . . ? H501'b H502'b 2.3857(3) . . ? H501'c H502'b 2.2701(2) . . ? H502'a H502'b 1.55131(11) . . ? H502'a H502'c 1.55515(11) . . ? H502'b H502'c 1.55491(11) . . ? H601a H601b 1.55142(13) . . ? H601a H601c 1.62801(12) . . ? H601b H601c 1.56631(11) . . ? H601b H602a 1.92394(14) . '2 566' ? H601b H602c 2.2524(2) . '2 566' ? H602a H602b 1.55139(12) . . ? H602a H602c 1.49484(16) . . ? H602b H602c 1.54285(13) . . ? H602c H602c 1.92894(11) . '2 566' ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 2130 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 16 _reflns_limit_k_min -29 _reflns_limit_k_max 28 _reflns_limit_l_min -28 _reflns_limit_l_max 28 _reflns_number_observed ? _reflns_d_resolution_high .724 _reflns_d_resolution_low 20.019 _diffrn_reflns_av_sigmaI/netI .243 _diffrn_reflns_theta_min 1.01 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 153 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type atomblock _refine_ls_number_restraints 8 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .179 _refine_ls_wR_factor_all .119 _refine_ls_goodness_of_fit_all 1.473 _refine_ls_shift/su_mean .003 #===END data_global _audit_creation_method Xtal3.6 _audit_creation_date 99-05-17 _audit_update_record ? #============================================================================== # (Publishing Staff Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 1. SUBMISSION DETAILS #---------------------- _publ_contact_author_name 'Skelton, B. W.' _publ_contact_author_address ; Department of Chemistry University of Western Australia Nedlands Western Australia 6907 Australia ; _publ_contact_author_email bws@crystal.uwa.edu.au _publ_contact_author_fax (+61)_08_9380_1118 _publ_contact_author_phone (+61)_08-9380_3481 _publ_contact_letter ; ? #<< contact letter ; _publ_requested_journal 'Inorg.Chem.' _publ_requested_category ? _publ_section_title ; ? #<< paper title text ; _publ_section_title_footnote ; ? #<< paper footnote text ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Skelton, Brian W.' . ; Department of Chemistry, University of Western Australia, Nedlands, WA 6907 Australia. ; _publ_section_synopsis ; ? #<< synopsis if FI,CI,CM,CO papers ; _publ_section_abstract ; ? #<< abstract text ; _publ_section_comment ; ? #<< scientific commentary text ; _publ_section_exptl_prep ; ? #<< material & crystal preparation text ; _publ_section_exptl_refinement ; ? #<< crystallographic methods used ; _publ_section_acknowledgements ; ? #<< acknowledgements text ; _publ_section_references ; Sheldrick, G M. (1996). SADABS. Pogram for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Siemens (1995). SMART and SAINT. Area-Detector Control and Integration Software. Siemens Analytical X-ray Systems Inc., Madison, Wisconsin, USA. Hall, S.R., King, G.S.D., and Stewart., J.M. (1995). The Xtal 3.5 User's Manual. University of Western Australia, Lamb: Perth. ; _publ_section_figure_captions ; ? #<< figure captions ; #======================================================================= # Data block for single structure (one for each study in the paper) #======================================================================= data_cs4 # 2. EXPERIMENTAL DATA #--------------------- _chemical_formula_sum 'C181 H246 Cs3 N7 O27 S16' _chemical_formula_moiety ? _chemical_formula_weight 3863.75 _chemical_melting_point ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M P_c_c_n _symmetry_space_group_name_Hall -p_2ab_2ac loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,1/2-y,+z 1/2+x,-y,1/2-z -x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2+y,-z 1/2-x,+y,1/2+z +x,1/2-y,1/2+z _cell_length_a 28.391(2) _cell_length_b 31.018(3) _cell_length_c 22.302(3) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 19640(4) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.307 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8171 _cell_measurement_theta_min 2.2 _cell_measurement_theta_max 25.4 _cell_measurement_temperature 153 _exptl_absorpt_coefficient_mu .788 _exptl_crystal_description bar _exptl_crystal_size_max .44 _exptl_crystal_size_mid .11 _exptl_crystal_size_min .1 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _diffrn_measurement_device_type ; Bruker SMART CCD diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS; Sheldrick, 1996 ; _exptl_absorpt_correction_T_min .815 _exptl_absorpt_correction_T_max .918 _diffrn_reflns_number 220984 _reflns_number_total 25469 _reflns_Friedel_coverage 0 _reflns_number_gt 15565 _reflns_threshold_expression 'F > 4.00 sig(F )' _diffrn_reflns_theta_max 28.9 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_av_R_equivalents .076 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 42 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 30 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .058 _refine_ls_wR_factor_ref .063 _refine_ls_goodness_of_fit_ref 1.676 _refine_ls_number_reflns 15565 _refine_ls_number_parameters 1168 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .094 _refine_diff_density_min -1.618 _refine_diff_density_max 1.625 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? # 3. Information for the "methods" section #----------------------------------------- _computing_data_collection 'Siemens SMART (Siemens, 1995)' _computing_cell_refinement 'Siemens SAINT (Siemens, 1995)' _computing_data_reduction 'xtal ADDREF SORTRF' _computing_structure_solution xtal _computing_structure_refinement 'xtal CRYLSQ' _computing_molecular_graphics xtal _computing_publication_material 'xtal BONDLA CIFIO' # 4. Supplementary data for validation and tables #------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0 724 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H ? 0 984 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Cs ? 0 12 -.644 2.119 'Int Tables Vol IV Tables 2.2B and 2.3.1' N ? 0 28 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1' O ? 0 108 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' S ? 0 64 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cs1 .183324(11) .207547(9) .323427(14) .03848(17) Uani ? ? 1.00000 ? ? Cs2 .33508(2) .14975(2) .22867(3) .0489(4) Uani ? ? .50000 ? ? O111 .12312(10) .20484(9) .21022(14) .0366(18) Uani ? ? 1.00000 ? ? C111 .09135(14) .17288(12) .21044(18) .023(2) Uani ? ? 1.00000 ? ? C112 .05472(13) .17143(12) .25250(17) .020(2) Uani ? ? 1.00000 ? ? C113 .01990(13) .14051(12) .24839(18) .023(2) Uani ? ? 1.00000 ? ? C114 .01967(14) .10848(12) .20485(18) .023(2) Uani ? ? 1.00000 ? ? C1141 -.02165(15) .07719(13) .1992(2) .030(2) Uani ? ? 1.00000 ? ? C1142 -.03377(17) .05781(15) .2601(2) .042(3) Uani ? ? 1.00000 ? ? C1143 -.01079(17) .04027(15) .1558(2) .043(3) Uani ? ? 1.00000 ? ? C1144 -.06418(15) .10240(15) .1756(2) .037(3) Uani ? ? 1.00000 ? ? C115 .05798(14) .10796(12) .16634(18) .024(2) Uani ? ? 1.00000 ? ? C116 .09347(13) .13907(12) .16829(17) .021(2) Uani ? ? 1.00000 ? ? S11 .14178(4) .13503(3) .11791(5) .0246(5) Uani ? ? 1.00000 ? ? O121 .08401(11) .27957(9) .22724(14) .0390(19) Uani ? ? 1.00000 ? ? C121 .03883(14) .28172(12) .24247(18) .024(2) Uani ? ? 1.00000 ? ? C122 .01055(15) .31601(12) .22223(18) .028(2) Uani ? ? 1.00000 ? ? C123 -.03655(16) .31812(13) .2373(2) .032(3) Uani ? ? 1.00000 ? ? C124 -.05840(15) .28734(13) .2736(2) .034(3) Uani ? ? 1.00000 ? ? C1241 -.11040(17) .29128(15) .2916(3) .050(3) Uani ? ? 1.00000 ? ? C1242 -.1136(4) .3070(6) .3529(8) .127(14) Uani ? ? .50000 ? ? C1243 -.1322(3) .2449(3) .2918(6) .066(8) Uani ? ? .50000 ? ? C1244 -.1396(4) .3013(5) .2347(7) .086(10) Uani ? ? .50000 ? ? C1242' -.1159(4) .3341(3) .3311(5) .052(7) Uani ? ? .50000 ? ? C1243' -.1290(5) .2556(4) .3294(8) .105(12) Uani ? ? .50000 ? ? C1244' -.1380(4) .3149(5) .2491(8) .106(12) Uani ? ? .50000 ? ? C125 -.02979(15) .25404(13) .2947(2) .030(2) Uani ? ? 1.00000 ? ? C126 .01777(14) .25120(12) .27997(17) .022(2) Uani ? ? 1.00000 ? ? S12 .05211(4) .20942(3) .31268(4) .0232(5) Uani ? ? 1.00000 ? ? O131 .11060(14) .30951(13) .11495(15) .069(3) Uani ? ? 1.00000 ? ? C131 .07369(16) .32001(13) .0810(2) .032(3) Uani ? ? 1.00000 ? ? C132 .07247(14) .31020(12) .01995(18) .024(2) Uani ? ? 1.00000 ? ? C133 .03431(15) .32284(14) -.0151(2) .032(2) Uani ? ? 1.00000 ? ? C134 -.00405(15) .34481(14) .0096(2) .035(3) Uani ? ? 1.00000 ? ? C1341 -.04485(18) .3595(2) -.0305(2) .063(4) Uani ? ? 1.00000 ? ? C1342 -.0269(3) .3940(3) -.0733(3) .125(7) Uani ? ? 1.00000 ? ? C1343 -.0854(2) .3786(2) .0052(3) .074(4) Uani ? ? 1.00000 ? ? C1344 -.0636(3) .3213(3) -.0659(4) .160(8) Uani ? ? 1.00000 ? ? C135 -.00230(15) .35389(13) .0703(2) .030(2) Uani ? ? 1.00000 ? ? C136 .03567(15) .34224(12) .10597(18) .028(2) Uani ? ? 1.00000 ? ? S13 .03683(5) .35962(3) .18228(5) .0340(6) Uani ? ? 1.00000 ? ? O141 .14395(11) .23118(9) .09491(13) .0351(18) Uani ? ? 1.00000 ? ? C141 .12431(13) .20798(13) .04980(18) .024(2) Uani ? ? 1.00000 ? ? C142 .11944(13) .16333(12) .05456(17) .022(2) Uani ? ? 1.00000 ? ? C143 .09768(14) .14008(12) .00858(19) .025(2) Uani ? ? 1.00000 ? ? C144 .08050(14) .15998(13) -.04326(19) .027(2) Uani ? ? 1.00000 ? ? C1441 .05585(16) .13460(14) -.0932(2) .035(3) Uani ? ? 1.00000 ? ? C1442 .0859(2) .13721(16) -.1499(2) .048(3) Uani ? ? 1.00000 ? ? C1443 .00732(17) .15394(15) -.1059(2) .044(3) Uani ? ? 1.00000 ? ? C1444 .04871(18) .08678(15) -.0765(2) .047(3) Uani ? ? 1.00000 ? ? C145 .08779(15) .20419(13) -.04772(18) .027(2) Uani ? ? 1.00000 ? ? C146 .10924(14) .22839(12) -.00300(18) .024(2) Uani ? ? 1.00000 ? ? S14 .12117(4) .28431(3) -.01520(5) .0280(6) Uani ? ? 1.00000 ? ? O211 .18139(9) .11365(8) .26392(12) .0248(15) Uani ? ? 1.00000 ? ? C211 .15497(13) .07769(11) .27144(17) .020(2) Uani ? ? 1.00000 ? ? C212 .15963(13) .04174(12) .23369(17) .021(2) Uani ? ? 1.00000 ? ? C213 .13259(14) .00479(12) .24363(18) .025(2) Uani ? ? 1.00000 ? ? C214 .10029(14) .00215(12) .28990(18) .025(2) Uani ? ? 1.00000 ? ? C2141 .07371(16) -.04022(13) .3019(2) .031(2) Uani ? ? 1.00000 ? ? C2142 .04945(18) -.05571(14) .2445(2) .042(3) Uani ? ? 1.00000 ? ? C2143 .10933(18) -.07391(14) .3230(2) .042(3) Uani ? ? 1.00000 ? ? C2144 .03659(18) -.03479(14) .3507(2) .045(3) Uani ? ? 1.00000 ? ? C215 .09479(14) .03888(12) .32560(18) .024(2) Uani ? ? 1.00000 ? ? C216 .12166(13) .07592(11) .31735(17) .021(2) Uani ? ? 1.00000 ? ? S21 .11340(3) .11999(3) .36826(5) .0212(5) Uani ? ? 1.00000 ? ? O221 .27086(10) .06843(8) .26522(13) .0281(16) Uani ? ? 1.00000 ? ? C221 .27774(14) .02796(12) .24524(17) .023(2) Uani ? ? 1.00000 ? ? C222 .31620(14) .00256(13) .26366(17) .024(2) Uani ? ? 1.00000 ? ? C223 .32028(14) -.04007(13) .24369(18) .026(2) Uani ? ? 1.00000 ? ? C224 .28808(15) -.05867(13) .20457(19) .027(2) Uani ? ? 1.00000 ? ? C2241 .29157(15) -.10593(13) .1844(2) .033(3) Uani ? ? 1.00000 ? ? C2242 .2926(3) -.10816(19) .1161(3) .089(5) Uani ? ? 1.00000 ? ? C2243 .3355(3) -.1271(2) .2059(5) .118(6) Uani ? ? 1.00000 ? ? C2244 .2483(3) -.13004(18) .2042(4) .090(5) Uani ? ? 1.00000 ? ? C225 .25141(14) -.03228(13) .18463(18) .026(2) Uani ? ? 1.00000 ? ? C226 .24649(14) .01011(12) .20384(18) .023(2) Uani ? ? 1.00000 ? ? S22 .20071(4) .04270(3) .17341(5) .0242(5) Uani ? ? 1.00000 ? ? O231 .29537(10) .08795(9) .36885(12) .0305(17) Uani ? ? 1.00000 ? ? C231 .31531(14) .05888(12) .40406(19) .025(2) Uani ? ? 1.00000 ? ? C232 .30885(13) .05977(12) .46660(18) .024(2) Uani ? ? 1.00000 ? ? C233 .33042(14) .02972(13) .50379(18) .027(2) Uani ? ? 1.00000 ? ? C234 .35893(14) -.00360(13) .48139(18) .027(2) Uani ? ? 1.00000 ? ? C2341 .38307(16) -.03516(14) .5244(2) .036(3) Uani ? ? 1.00000 ? ? C2342 .4175(2) -.00991(19) .5645(3) .066(4) Uani ? ? 1.00000 ? ? C2343 .3469(2) -.05714(18) .5644(3) .064(4) Uani ? ? 1.00000 ? ? C2344 .4100(2) -.07031(18) .4916(2) .060(4) Uani ? ? 1.00000 ? ? C235 .36491(14) -.00455(13) .41966(18) .026(2) Uani ? ? 1.00000 ? ? C236 .34425(14) .02566(13) .38140(18) .026(2) Uani ? ? 1.00000 ? ? S23 .36301(4) .02599(4) .30536(5) .0278(6) Uani ? ? 1.00000 ? ? O241 .21722(9) .12750(8) .39369(13) .0278(16) Uani ? ? 1.00000 ? ? C241 .19379(14) .10615(12) .43699(18) .023(2) Uani ? ? 1.00000 ? ? C242 .14505(13) .10003(11) .43168(17) .021(2) Uani ? ? 1.00000 ? ? C243 .12069(14) .07753(12) .47583(18) .023(2) Uani ? ? 1.00000 ? ? C244 .14305(15) .05945(13) .52531(18) .028(2) Uani ? ? 1.00000 ? ? C2441 .11633(17) .03322(15) .5725(2) .040(3) Uani ? ? 1.00000 ? ? C2442 .1196(2) .0565(2) .6333(2) .064(4) Uani ? ? 1.00000 ? ? C2443 .06426(19) .02763(19) .5560(3) .063(4) Uani ? ? 1.00000 ? ? C2444 .1387(2) -.01105(17) .5798(3) .061(4) Uani ? ? 1.00000 ? ? C245 .19131(15) .06671(13) .53007(19) .029(2) Uani ? ? 1.00000 ? ? C246 .21661(14) .08961(12) .48775(18) .023(2) Uani ? ? 1.00000 ? ? S24 .27685(4) .10241(3) .50132(5) .0302(6) Uani ? ? 1.00000 ? ? O10 -.1181(3) .2155(4) .1234(6) .131(10) Uani ? ? .50000 ? ? O10' -.1108(5) .2566(6) .0908(10) .26(2) Uani ? ? .50000 ? ? C10 -.0737(3) .2313(4) .1256(5) .201(11) Uani ? ? 1.00000 ? ? N10 -.04224(15) .21908(17) .0884(2) .065(3) Uani ? ? 1.00000 ? ? C101 .0050(2) .21694(19) .1080(3) .067(4) Uani ? ? 1.00000 ? ? C102 -.0530(5) .2028(5) .0314(5) .233(14) Uani ? ? 1.00000 ? ? O20 .2518(3) -.11127(19) .3664(3) .164(6) Uani ? ? 1.00000 ? ? C20 .2389(3) -.0733(2) .3575(3) .092(5) Uani ? ? 1.00000 ? ? N20 .22648(15) -.04651(14) .39925(19) .051(3) Uani ? ? 1.00000 ? ? C201 .2098(2) -.00408(17) .3817(3) .060(4) Uani ? ? 1.00000 ? ? C202 .2321(3) -.0546(3) .4602(3) .120(7) Uani ? ? 1.00000 ? ? O30 .25000 .25001 .4104(3) .149(7) Uani ? ? 1.00000 ? ? C30 .2552(5) .2235(3) .4590(6) .078(9) Uani ? ? .50000 ? ? N30 .25002 .25001 .5113(3) .091(6) Uani ? ? 1.00000 ? ? C301 .2443(4) .2140(4) .5640(5) .063(8) Uani ? ? .50000 ? ? C302 .2507(4) .2868(4) .5207(8) .094(10) Uani ? ? .50000 ? ? O40 .2434(4) .2669(2) .2289(4) .078(7) Uani ? ? .50000 ? ? C40 .2465(4) .2983(3) .1909(4) .054(7) Uani ? ? .50000 ? ? N40 .2145(3) .3314(2) .1943(3) .038(5) Uani ? ? .50000 ? ? C401 .2148(5) .3626(4) .1472(6) .079(9) Uani ? ? .50000 ? ? C402 .1929(6) .3237(6) .2491(9) .125(6) Uiso ? ? .50000 ? ? O50 -.2373(7) .2291(5) .1622(7) .21(2) Uani ? ? .50000 ? ? C50 -.2389(8) .2306(7) .0840(9) .18(3) Uani ? ? .50000 ? ? N50 -.2800(7) .2230(6) .0562(10) .24(3) Uani ? ? .50000 ? ? C501 -.3085(5) .1937(6) .0635(9) .129(15) Uani ? ? .50000 ? ? C502 -.2843(11) .2449(15) .019(2) .46(6) Uani ? ? .50000 ? ? O01 .3052(2) .1866(2) .3569(4) .061(5) Uani ? ? .50000 ? ? O02 .2364(3) .1790(3) .1959(4) .073(6) Uani ? ? .50000 ? ? O03 -.1909(6) .1706(6) .0720(7) .220(17) Uani ? ? .50000 ? ? O04 -.1967(9) .1852(9) .0002(16) .40(4) Uani ? ? .50000 ? ? H113 -.00547 .14084 .27758 .03200 Uiso ? ? 1.00000 ? ? H1142a -.05920 .03792 .25675 .06600 Uiso ? ? 1.00000 ? ? H1142b -.04199 .07975 .28795 .06600 Uiso ? ? 1.00000 ? ? H1142c -.00692 .04238 .27597 .06600 Uiso ? ? 1.00000 ? ? H1143a -.03682 .02102 .15263 .06600 Uiso ? ? 1.00000 ? ? H1143b .01619 .02431 .16877 .06600 Uiso ? ? 1.00000 ? ? H1143c -.00412 .05142 .11634 .06600 Uiso ? ? 1.00000 ? ? H1144a -.09073 .08346 .17102 .05900 Uiso ? ? 1.00000 ? ? H1144b -.05719 .11435 .13683 .05900 Uiso ? ? 1.00000 ? ? H1144c -.07234 .12496 .20201 .05900 Uiso ? ? 1.00000 ? ? H115 .06034 .08509 .13713 .03000 Uiso ? ? 1.00000 ? ? H121 .09270 .25000 .22032 .04800 Uiso ? ? 1.00000 ? ? H123 -.05506 .34196 .22295 .04200 Uiso ? ? 1.00000 ? ? H1242a -.14578 .31047 .36719 .15200 Uiso ? ? .50000 ? ? H1242b -.09930 .33575 .35720 .15200 Uiso ? ? .50000 ? ? H1242c -.09778 .28894 .38161 .15200 Uiso ? ? .50000 ? ? H1242'a -.14830 .33638 .34352 .06000 Uiso ? ? .50000 ? ? H1242'b -.10742 .35773 .30818 .06000 Uiso ? ? .50000 ? ? H1242'c -.09679 .33123 .36559 .06000 Uiso ? ? .50000 ? ? H1243a -.16435 .24488 .30298 .07200 Uiso ? ? .50000 ? ? H1243b -.11504 .22619 .31798 .07200 Uiso ? ? .50000 ? ? H1243c -.13004 .23249 .25166 .07200 Uiso ? ? .50000 ? ? H1243'a -.16085 .25896 .33820 .11500 Uiso ? ? .50000 ? ? H1243'b -.11073 .25228 .36430 .11500 Uiso ? ? .50000 ? ? H1243'c -.12564 .22841 .30620 .11500 Uiso ? ? .50000 ? ? H1244a -.17178 .30404 .23705 .08300 Uiso ? ? .50000 ? ? H1244b -.13264 .28105 .20053 .08300 Uiso ? ? .50000 ? ? H1244c -.12829 .32981 .21493 .08300 Uiso ? ? .50000 ? ? H1244'a -.17115 .31607 .26275 .08300 Uiso ? ? .50000 ? ? H1244'b -.13825 .30112 .21124 .08300 Uiso ? ? .50000 ? ? H1244'c -.12753 .34352 .24552 .08300 Uiso ? ? .50000 ? ? H125 -.04370 .23229 .32013 .03900 Uiso ? ? 1.00000 ? ? H131 .13653 .28552 .11249 .08600 Uiso ? ? 1.00000 ? ? H133 .03453 .31645 -.05725 .04200 Uiso ? ? 1.00000 ? ? H1342a -.05027 .40584 -.10002 .18100 Uiso ? ? 1.00000 ? ? H1342b -.00064 .38496 -.09836 .18100 Uiso ? ? 1.00000 ? ? H1342c -.01417 .41983 -.05156 .18100 Uiso ? ? 1.00000 ? ? H1343a -.10990 .38850 -.02019 .11300 Uiso ? ? 1.00000 ? ? H1343b -.07418 .40340 .02819 .11300 Uiso ? ? 1.00000 ? ? H1343c -.09722 .35817 .03272 .11300 Uiso ? ? 1.00000 ? ? H1344a -.08777 .32936 -.09157 .23800 Uiso ? ? 1.00000 ? ? H1344b -.07373 .29970 -.03849 .23800 Uiso ? ? 1.00000 ? ? H1344c -.03788 .30904 -.08935 .23800 Uiso ? ? 1.00000 ? ? H135 -.02842 .36898 .08873 .04100 Uiso ? ? 1.00000 ? ? H141 .13354 .22656 .13671 .05200 Uiso ? ? 1.00000 ? ? H143 .09425 .10924 .01302 .03600 Uiso ? ? 1.00000 ? ? H1442a .07145 .12163 -.18220 .07200 Uiso ? ? 1.00000 ? ? H1442b .11638 .12530 -.14296 .07200 Uiso ? ? 1.00000 ? ? H1442c .08951 .16659 -.16220 .07200 Uiso ? ? 1.00000 ? ? H1443a -.00848 .13842 -.13697 .07000 Uiso ? ? 1.00000 ? ? H1443b .01030 .18338 -.11811 .07000 Uiso ? ? 1.00000 ? ? H1443c -.01187 .15304 -.07058 .07000 Uiso ? ? 1.00000 ? ? H1444a .03311 .07165 -.10839 .07200 Uiso ? ? 1.00000 ? ? H1444b .02948 .08444 -.04129 .07200 Uiso ? ? 1.00000 ? ? H1444c .07808 .07322 -.06895 .07200 Uiso ? ? 1.00000 ? ? H145 .07746 .21870 -.08364 .03600 Uiso ? ? 1.00000 ? ? H211 .20740 .10590 .24420 .03700 Uiso ? ? 1.00000 ? ? H213 .13684 -.01956 .21734 .03200 Uiso ? ? 1.00000 ? ? H2142a .03263 -.08195 .25177 .06300 Uiso ? ? 1.00000 ? ? H2142b .07200 -.06056 .21383 .06300 Uiso ? ? 1.00000 ? ? H2142c .02735 -.03449 .23087 .06300 Uiso ? ? 1.00000 ? ? H2143a .09401 -.10070 .33052 .06200 Uiso ? ? 1.00000 ? ? H2143b .12483 -.06455 .35830 .06200 Uiso ? ? 1.00000 ? ? H2143c .13249 -.07834 .29215 .06200 Uiso ? ? 1.00000 ? ? H2144a .02055 -.06129 .35803 .06700 Uiso ? ? 1.00000 ? ? H2144b .01415 -.01340 .33972 .06700 Uiso ? ? 1.00000 ? ? H2144c .05124 -.02587 .38777 .06700 Uiso ? ? 1.00000 ? ? H215 .07144 .03859 .35666 .03100 Uiso ? ? 1.00000 ? ? H223 .34616 -.05729 .25758 .03400 Uiso ? ? 1.00000 ? ? H2242a .29496 -.13712 .10240 .12700 Uiso ? ? 1.00000 ? ? H2242b .31962 -.09251 .10096 .12700 Uiso ? ? 1.00000 ? ? H2242c .26509 -.09530 .09915 .12700 Uiso ? ? 1.00000 ? ? H2243a .33644 -.15685 .19465 .16700 Uiso ? ? 1.00000 ? ? H2243b .33574 -.12695 .25039 .16700 Uiso ? ? 1.00000 ? ? H2243c .36259 -.11296 .19302 .16700 Uiso ? ? 1.00000 ? ? H2244a .24971 -.15947 .19275 .12200 Uiso ? ? 1.00000 ? ? H2244b .22048 -.11736 .18769 .12200 Uiso ? ? 1.00000 ? ? H2244c .24543 -.12885 .24748 .12200 Uiso ? ? 1.00000 ? ? H225 .22909 -.04415 .15680 .03500 Uiso ? ? 1.00000 ? ? H231 .29290 .07810 .33480 .04500 Uiso ? ? 1.00000 ? ? H233 .32543 .03154 .54663 .03800 Uiso ? ? 1.00000 ? ? H2342a .43318 -.02870 .59232 .10200 Uiso ? ? 1.00000 ? ? H2342b .40147 .01187 .58733 .10200 Uiso ? ? 1.00000 ? ? H2342c .44123 .00413 .54086 .10200 Uiso ? ? 1.00000 ? ? H2343a .36180 -.07673 .59166 .09600 Uiso ? ? 1.00000 ? ? H2343b .32466 -.07306 .54089 .09600 Uiso ? ? 1.00000 ? ? H2343c .32970 -.03636 .58770 .09600 Uiso ? ? 1.00000 ? ? H2344a .42520 -.08931 .51960 .09300 Uiso ? ? 1.00000 ? ? H2344b .43453 -.05761 .46713 .09300 Uiso ? ? 1.00000 ? ? H2344c .39001 -.08660 .46652 .09300 Uiso ? ? 1.00000 ? ? H235 .38415 -.02681 .40234 .03500 Uiso ? ? 1.00000 ? ? H241 .25000 .11700 .38060 .04400 Uiso ? ? 1.00000 ? ? H243 .08677 .07441 .47205 .03200 Uiso ? ? 1.00000 ? ? H2442a .10367 .04151 .66391 .09400 Uiso ? ? 1.00000 ? ? H2442b .10640 .08523 .63028 .09400 Uiso ? ? 1.00000 ? ? H2442c .15219 .06007 .64499 .09400 Uiso ? ? 1.00000 ? ? H2443a .04808 .01115 .58637 .09200 Uiso ? ? 1.00000 ? ? H2443b .06089 .01292 .51880 .09200 Uiso ? ? 1.00000 ? ? H2443c .04892 .05506 .55306 .09200 Uiso ? ? 1.00000 ? ? H2444a .12217 -.02764 .60913 .08600 Uiso ? ? 1.00000 ? ? H2444b .17079 -.00850 .59185 .08600 Uiso ? ? 1.00000 ? ? H2444c .13771 -.02649 .54247 .08600 Uiso ? ? 1.00000 ? ? H245 .20784 .05511 .56440 .03800 Uiso ? ? 1.00000 ? ? H10 -.06427 .24972 .15801 .23400 Uiso ? ? .50000 ? ? H10' -.07353 .22452 .16853 .23400 Uiso ? ? .50000 ? ? H101a .02502 .20807 .07520 .09800 Uiso ? ? 1.00000 ? ? H101b .00812 .19597 .13918 .09800 Uiso ? ? 1.00000 ? ? H101c .01533 .24399 .12200 .09800 Uiso ? ? 1.00000 ? ? H102a -.04675 .17303 .02910 .29600 Uiso ? ? 1.00000 ? ? H102b -.02914 .21638 .00267 .29600 Uiso ? ? 1.00000 ? ? H102c -.08227 .21071 .01745 .29600 Uiso ? ? 1.00000 ? ? H20 .23504 -.06424 .31515 .11600 Uiso ? ? 1.00000 ? ? H201a .21059 -.00059 .33946 .08800 Uiso ? ? 1.00000 ? ? H201b .22915 .01815 .39945 .08800 Uiso ? ? 1.00000 ? ? H201c .17818 .00051 .39508 .08800 Uiso ? ? 1.00000 ? ? H202a .25718 -.03640 .47614 .16900 Uiso ? ? 1.00000 ? ? H202b .24048 -.08361 .46750 .16900 Uiso ? ? 1.00000 ? ? H202c .20406 -.04782 .48218 .16900 Uiso ? ? 1.00000 ? ? H30 .25863 .19266 .46691 .08600 Uiso ? ? .50000 ? ? H301a .24569 .18632 .53753 .06600 Uiso ? ? .50000 ? ? H301b .21479 .21602 .57736 .06600 Uiso ? ? .50000 ? ? H301c .27011 .21374 .58711 .06600 Uiso ? ? .50000 ? ? H302a .22397 .28957 .53909 .06600 Uiso ? ? .50000 ? ? H302b .24765 .29393 .47663 .06600 Uiso ? ? .50000 ? ? H302c .27849 .29048 .53382 .06600 Uiso ? ? .50000 ? ? H40 .26890 .29633 .15937 .07000 Uiso ? ? .50000 ? ? H401a .18191 .36843 .14001 .10900 Uiso ? ? .50000 ? ? H401b .22790 .34880 .11420 .10900 Uiso ? ? .50000 ? ? H401c .23266 .38728 .15902 .10900 Uiso ? ? .50000 ? ? H402a .21434 .30681 .27534 .12400 Uiso ? ? .50000 ? ? H402b .19056 .35608 .26480 .12400 Uiso ? ? .50000 ? ? H402c .16463 .30892 .24661 .12400 Uiso ? ? .50000 ? ? H50 -.20719 .23411 .07487 .25000 Uiso ? ? .50000 ? ? H501a -.34088 .20135 .05242 .16200 Uiso ? ? .50000 ? ? H501b -.30898 .18698 .11203 .18000 Uiso ? ? .50000 ? ? H501c -.29661 .16595 .05092 .18000 Uiso ? ? .50000 ? ? H502a -.27046 .27231 .00802 .50000 Uiso ? ? .50000 ? ? H502b -.27429 .23144 -.02255 .50000 Uiso ? ? .50000 ? ? H502c -.31974 .25101 .00310 .50000 Uiso ? ? .50000 ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cs1 .04063(17) .02755(14) .0473(2) -.00258(13) .00516(15) .00646(14) Cs2 .0418(4) .0490(4) .0560(4) -.0106(3) .0041(3) .0027(3) O111 .0397(19) .0316(16) .039(2) -.0145(14) .0138(15) -.0072(14) C111 .024(2) .024(2) .023(2) .0019(17) -.0038(18) .0028(17) C112 .022(2) .021(2) .018(2) .0060(16) -.0028(17) .0007(16) C113 .019(2) .028(2) .021(2) .0053(16) -.0016(17) .0007(17) C114 .021(2) .024(2) .023(2) -.0009(16) -.0033(18) .0016(17) C1141 .027(2) .032(2) .031(3) -.0060(19) -.002(2) -.003(2) C1142 .040(3) .047(3) .040(3) -.020(2) -.001(2) .005(2) C1143 .040(3) .034(3) .054(3) -.010(2) -.005(2) -.010(2) C1144 .023(2) .048(3) .041(3) -.004(2) -.004(2) -.003(2) C115 .027(2) .023(2) .022(2) .0039(17) -.0058(18) -.0003(17) C116 .020(2) .025(2) .017(2) .0051(16) .0001(17) .0050(16) S11 .0241(5) .0279(5) .0218(6) .0085(4) .0026(4) .0049(4) O121 .0389(19) .0266(16) .051(2) .0124(13) .0176(16) .0121(15) C121 .030(2) .022(2) .021(2) .0046(17) .0025(18) -.0003(16) C122 .041(3) .024(2) .019(2) .0069(19) .000(2) .0007(17) C123 .041(3) .023(2) .034(3) .0101(19) -.013(2) -.0014(19) C124 .026(2) .028(2) .048(3) .0020(18) -.007(2) -.003(2) C1241 .028(3) .038(3) .085(4) .005(2) -.001(3) -.002(3) C1242 .034(7) .22(2) .129(15) -.003(10) .024(9) -.098(14) C1243 .020(5) .049(6) .128(11) .010(5) .020(6) .039(7) C1244 .027(6) .121(11) .110(12) .021(7) -.022(7) -.064(9) C1242' .044(6) .059(7) .053(7) .013(5) -.003(5) .001(5) C1243' .054(8) .063(9) .200(19) .006(7) .057(10) .009(10) C1244' .034(7) .095(10) .190(17) .008(7) .005(9) .084(11) C125 .031(3) .021(2) .037(3) -.0025(18) -.001(2) .0008(19) C126 .026(2) .019(2) .020(2) .0024(16) -.0018(18) -.0010(16) S12 .0303(6) .0216(5) .0177(5) .0046(4) -.0015(4) .0004(4) O131 .081(3) .099(3) .028(2) .067(2) -.017(2) -.014(2) C131 .044(3) .026(2) .026(3) .012(2) -.001(2) .0035(18) C132 .029(2) .018(2) .026(2) .0014(16) .0060(19) .0015(17) C133 .034(3) .036(2) .024(2) .002(2) .001(2) -.006(2) C134 .028(2) .042(3) .034(3) .008(2) -.005(2) -.010(2) C1341 .042(3) .107(5) .040(3) .034(3) -.011(3) -.030(3) C1342 .087(6) .237(10) .050(4) .088(6) -.002(4) .043(5) C1343 .041(3) .120(5) .062(4) .038(3) -.014(3) -.032(4) C1344 .078(5) .222(10) .181(9) .080(6) -.087(6) -.162(8) C135 .031(3) .026(2) .034(3) .0017(18) .004(2) -.0048(19) C136 .044(3) .021(2) .019(2) .0014(18) .005(2) .0007(17) S13 .0596(8) .0208(5) .0217(6) .0085(5) .0050(6) .0012(4) O141 .052(2) .0319(17) .0216(17) -.0027(14) -.0074(15) .0032(13) C141 .021(2) .029(2) .022(2) .0033(17) .0038(17) .0018(18) C142 .021(2) .028(2) .017(2) .0066(17) .0033(17) .0046(17) C143 .022(2) .025(2) .028(2) .0053(17) .0049(18) .0027(18) C144 .026(2) .031(2) .025(2) .0084(18) .0009(19) .0012(18) C1441 .040(3) .034(2) .031(3) .008(2) -.011(2) -.003(2) C1442 .062(4) .051(3) .031(3) .016(3) -.006(3) -.006(2) C1443 .044(3) .045(3) .042(3) .010(2) -.017(2) -.003(2) C1444 .053(3) .036(3) .050(3) .005(2) -.015(3) -.003(2) C145 .030(2) .031(2) .021(2) .0117(18) -.0007(18) .0050(18) C146 .026(2) .023(2) .023(2) .0053(17) .0047(18) .0064(17) S14 .0320(6) .0272(6) .0248(6) .0044(4) .0075(5) .0066(4) O211 .0243(15) .0216(14) .0285(16) -.0045(11) .0047(13) -.0018(12) C211 .020(2) .0173(19) .022(2) .0010(15) -.0059(17) .0043(16) C212 .019(2) .026(2) .018(2) .0049(16) -.0016(17) .0025(17) C213 .025(2) .022(2) .026(2) .0018(17) -.0023(18) -.0010(17) C214 .028(2) .023(2) .023(2) -.0025(17) -.0017(18) .0018(17) C2141 .039(3) .021(2) .032(3) -.0070(18) .002(2) -.0004(18) C2142 .054(3) .030(2) .042(3) -.019(2) -.006(2) .004(2) C2143 .057(3) .023(2) .045(3) -.007(2) -.002(3) .007(2) C2144 .054(3) .027(2) .054(3) -.016(2) .013(3) .003(2) C215 .022(2) .027(2) .022(2) .0012(16) .0030(18) .0038(17) C216 .021(2) .0173(18) .024(2) .0034(15) -.0038(17) .0001(16) S21 .0217(5) .0196(5) .0224(5) .0032(4) -.0019(4) .0000(4) O221 .0306(17) .0241(15) .0296(17) .0053(12) -.0035(13) -.0031(12) C221 .025(2) .027(2) .016(2) .0025(17) .0022(17) .0026(17) C222 .022(2) .036(2) .015(2) .0025(18) .0005(18) -.0014(17) C223 .025(2) .032(2) .020(2) .0068(18) .0021(18) .0015(17) C224 .030(2) .028(2) .023(2) .0013(18) .005(2) -.0016(18) C2241 .031(3) .029(2) .039(3) .0025(18) -.000(2) -.003(2) C2242 .158(7) .046(4) .063(5) .010(4) .022(5) -.021(3) C2243 .090(5) .045(4) .221(10) .036(4) -.069(6) -.051(5) C2244 .094(5) .041(3) .136(7) -.016(3) .048(5) -.014(4) C225 .024(2) .032(2) .023(2) .0001(17) .0012(18) -.0039(18) C226 .019(2) .029(2) .020(2) .0041(17) .0033(17) .0014(17) S22 .0252(5) .0297(5) .0176(5) .0046(4) -.0011(4) .0016(4) O231 .0312(17) .0374(17) .0228(17) .0099(13) -.0061(13) -.0061(13) C231 .021(2) .027(2) .027(2) -.0002(17) -.0062(19) -.0027(17) C232 .019(2) .029(2) .024(2) .0016(16) -.0014(18) -.0079(18) C233 .024(2) .035(2) .021(2) -.0013(18) .0021(18) -.0040(18) C234 .025(2) .030(2) .025(2) .0028(18) .0003(19) -.0019(18) C2341 .043(3) .040(3) .026(3) .016(2) .003(2) .004(2) C2342 .069(4) .067(4) .061(4) .018(3) -.033(3) .007(3) C2343 .076(4) .058(4) .058(4) .019(3) .029(3) .023(3) C2344 .081(4) .064(4) .036(3) .047(3) .007(3) .009(3) C235 .019(2) .031(2) .027(2) .0031(17) .0014(18) -.0052(18) C236 .020(2) .036(2) .021(2) -.0004(17) .0000(18) -.0031(18) S23 .0218(5) .0406(6) .0211(6) .0037(5) -.0015(4) -.0041(5) O241 .0216(15) .0309(16) .0309(17) .0001(12) .0014(13) .0045(13) C241 .027(2) .019(2) .024(2) .0024(16) -.0007(18) -.0053(16) C242 .023(2) .020(2) .019(2) .0049(16) -.0019(17) -.0025(16) C243 .023(2) .023(2) .023(2) .0042(17) .0020(18) -.0016(17) C244 .033(2) .029(2) .022(2) .0121(19) .004(2) .0010(18) C2441 .041(3) .046(3) .034(3) .012(2) .005(2) .015(2) C2442 .082(5) .076(4) .034(3) .016(3) .019(3) .010(3) C2443 .041(3) .084(4) .065(4) .004(3) .017(3) .040(3) C2444 .047(3) .054(3) .080(4) .011(3) .015(3) .035(3) C245 .032(3) .034(2) .021(2) .0141(19) -.004(2) -.0014(18) C246 .023(2) .026(2) .021(2) .0079(17) -.0036(18) -.0094(17) S24 .0258(6) .0348(6) .0299(6) .0083(5) -.0079(5) -.0136(5) O10 .049(6) .135(10) .209(14) .010(6) .025(7) -.022(9) O10' .100(11) .231(17) .44(3) .090(11) -.069(15) -.16(2) C10 .059(6) .343(16) .200(12) .046(8) -.012(7) -.171(12) N10 .037(3) .109(4) .050(3) .022(3) -.005(2) -.021(3) C101 .044(3) .071(4) .085(5) -.001(3) -.006(3) .016(3) C102 .211(14) .40(2) .089(8) .057(13) -.062(9) -.079(11) O20 .221(8) .114(5) .156(6) .092(5) .003(6) -.017(4) C20 .115(6) .083(5) .078(5) .037(4) .023(5) -.002(4) N20 .050(3) .061(3) .042(3) .013(2) -.000(2) -.012(2) C201 .059(4) .052(3) .067(4) -.005(3) -.004(3) .001(3) C202 .180(9) .123(7) .055(5) .037(6) -.031(5) .000(5) O30 .262(11) .141(7) .045(4) -.135(7) .00000 .00000 C30 .122(12) .041(6) .070(9) -.032(7) .005(8) .021(6) N30 .038(4) .186(9) .048(5) .007(5) .00000 .00000 C301 .058(8) .070(8) .060(8) .012(6) -.018(6) -.004(6) C302 .053(8) .051(7) .179(16) .009(6) .051(9) .042(9) O40 .090(7) .080(7) .064(5) -.007(6) -.022(5) .011(4) C40 .080(9) .051(6) .031(6) .004(6) .008(6) .012(5) N40 .034(4) .054(5) .025(4) -.018(4) -.007(3) .016(4) C401 .126(12) .043(7) .067(9) -.039(7) -.037(8) .027(6) O50 .17(2) .24(2) .236(16) -.124(19) -.038(14) .098(13) C50 .11(2) .22(3) .19(2) -.08(2) .066(18) -.087(18) N50 .25(3) .147(17) .33(3) .029(15) .08(2) .060(18) C501 .079(12) .150(16) .158(18) -.050(11) .004(11) -.037(13) C502 .22(4) .48(6) .68(9) .09(5) .24(5) .17(7) O01 .039(4) .046(4) .098(6) -.009(3) -.003(4) .033(4) O02 .076(6) .075(5) .068(6) -.040(5) -.016(5) .036(4) O03 .191(16) .33(2) .137(13) -.152(15) .025(11) -.001(13) O04 .28(3) .37(3) .55(5) -.07(2) .09(3) -.25(4) # 5. Molecular Geometry #---------------------- loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag #<< enter YES for value to be published Cs1 O111 . . 3.050(3) ? Cs1 O211 . . 3.201(3) ? Cs1 S21 . . 3.5095(10) ? Cs1 O241 . . 3.090(3) ? Cs1 O30 . . 3.014(4) ? Cs1 O40 . . 3.277(9) ? Cs1 O01 . . 3.597(7) ? Cs1 O02 . . 3.339(8) ? Cs1 Cs1 . 2 4.6119(5) ? Cs1 Cs2 . 2 4.9327(8) ? Cs1 O40 . 2 3.065(9) ? Cs1 O01 . 2 3.382(7) ? Cs2 O221 . . 3.217(3) ? Cs2 O01 . . 3.195(8) ? Cs2 O02 . . 3.034(8) ? Cs2 O121 . 2 3.176(3) ? Cs2 O131 . 2 3.226(4) ? Cs2 O40 . 2 3.414(9) ? Cs2 C40 . 2 2.946(12) ? Cs2 N40 . 2 1.705(7) ? Cs2 C401 . 2 2.334(13) ? Cs2 C402 . 2 1.233(18) ? Cs2 H401a . 2 2.1119(8) ? Cs2 H401c . 2 2.7258(7) ? Cs2 H402a . 2 2.2062(7) ? Cs2 H402b . 2 1.1008(7) ? Cs2 H402c . 2 1.3430(7) ? O111 C111 . . 1.340(5) ? C111 C112 . . 1.401(5) ? C111 C116 . . 1.410(5) ? C112 C113 . . 1.380(5) ? C112 S12 . . 1.787(4) ? C113 C114 . . 1.389(5) ? C113 H113 . . .971(4) ? C114 C1141 . . 1.528(6) ? C114 C115 . . 1.386(6) ? C1141 C1142 . . 1.525(7) ? C1141 C1143 . . 1.531(6) ? C1141 C1144 . . 1.532(6) ? C1142 H1142a . . .953(5) ? C1142 H1142b . . .950(5) ? C1142 H1142c . . .967(5) ? C1143 H1143a . . .953(5) ? C1143 H1143b . . .957(5) ? C1143 H1143c . . .964(5) ? C1144 H1144a . . .961(4) ? C1144 H1144b . . .960(5) ? C1144 H1144c . . .944(5) ? C115 C116 . . 1.396(5) ? C115 H115 . . .966(4) ? C116 S11 . . 1.777(4) ? S11 C142 . . 1.780(4) ? O121 C121 . . 1.329(5) ? O121 H121 . . .962(3) ? C121 C122 . . 1.407(6) ? C121 C126 . . 1.398(5) ? C122 C123 . . 1.381(6) ? C122 S13 . . 1.783(4) ? C123 C124 . . 1.397(6) ? C123 H123 . . .962(4) ? C124 C1241 . . 1.535(6) ? C124 C125 . . 1.395(6) ? C1241 C1242 . . 1.45(2) ? C1241 C1243 . . 1.565(11) ? C1241 C1244 . . 1.549(15) ? C1241 C1242' . . 1.600(12) ? C1241 C1243' . . 1.487(16) ? C1241 C1244' . . 1.433(16) ? C1242 C1242' . . .97(2) ? C1242 C1243' . . 1.73(2) ? C1242 H1242a . . .972(13) ? C1242 H1242b . . .985(19) ? C1242 H1242c . . .962(18) ? C1242 H1242'a . . 1.358(17) ? C1242 H1242'c . . .935(18) ? C1243 C1243' . . .91(2) ? C1243 H1243a . . .946(10) ? C1243 H1243b . . .958(12) ? C1243 H1243c . . .976(13) ? C1243 H1243'a . . 1.387(12) ? C1243 H1243'c . . .634(11) ? C1244 C1244' . . .53(2) ? C1244 H1244a . . .919(11) ? C1244 H1244b . . 1.006(14) ? C1244 H1244c . . 1.039(14) ? C1244 H1244'a . . 1.185(13) ? C1244 H1244'b . . .524(15) ? C1244 H1244'c . . 1.376(14) ? C1242' H1242a . . 1.380(11) ? C1242' H1242b . . .751(11) ? C1242' H1242'a . . .964(10) ? C1242' H1242'b . . .926(11) ? C1242' H1242'c . . .945(11) ? C1243' H1243a . . 1.212(14) ? C1243' H1243b . . 1.027(14) ? C1243' H1243'a . . .932(13) ? C1243' H1243'b . . .940(17) ? C1243' H1243'c . . .995(15) ? C1244' H1244a . . 1.051(13) ? C1244' H1244c . . .933(17) ? C1244' H1244'a . . .990(13) ? C1244' H1244'b . . .946(17) ? C1244' H1244'c . . .940(14) ? C125 C126 . . 1.393(6) ? C125 H125 . . .965(4) ? C126 S12 . . 1.778(4) ? O131 C131 . . 1.333(6) ? O131 H131 . . 1.048(4) ? C131 C132 . . 1.396(6) ? C131 C136 . . 1.397(6) ? C132 C133 . . 1.392(6) ? C132 S14 . . 1.781(4) ? C133 C134 . . 1.397(6) ? C133 H133 . . .961(4) ? C134 C1341 . . 1.533(7) ? C134 C135 . . 1.385(6) ? C1341 C1342 . . 1.520(10) ? C1341 C1343 . . 1.521(8) ? C1341 C1344 . . 1.520(11) ? C1342 H1342a . . .966(8) ? C1342 H1342b . . .972(8) ? C1342 H1342c . . 1.004(9) ? C1343 H1343a . . .948(6) ? C1343 H1343b . . .978(7) ? C1343 H1343c . . .943(6) ? C1344 H1344a . . .929(9) ? C1344 H1344b . . .952(10) ? C1344 H1344c . . .974(9) ? C135 C136 . . 1.387(6) ? C135 H135 . . .968(4) ? C136 S13 . . 1.785(4) ? O141 C141 . . 1.357(5) ? O141 H141 . . .988(3) ? C141 C142 . . 1.396(5) ? C141 C146 . . 1.404(6) ? C142 C143 . . 1.398(6) ? C143 C144 . . 1.398(6) ? C143 H143 . . .967(4) ? C144 C1441 . . 1.532(6) ? C144 C145 . . 1.390(6) ? C1441 C1442 . . 1.528(7) ? C1441 C1443 . . 1.529(7) ? C1441 C1444 . . 1.543(6) ? C1442 H1442a . . .960(5) ? C1442 H1442b . . .954(5) ? C1442 H1442c . . .957(5) ? C1443 H1443a . . .955(5) ? C1443 H1443b . . .956(5) ? C1443 H1443c . . .959(5) ? C1444 H1444a . . .960(5) ? C1444 H1444b . . .959(5) ? C1444 H1444c . . .949(5) ? C145 C146 . . 1.389(6) ? C145 H145 . . .965(4) ? C146 S14 . . 1.788(4) ? O211 C211 . . 1.355(4) ? O211 H211 . . .892(3) ? C211 C212 . . 1.403(5) ? C211 C216 . . 1.395(5) ? C212 C213 . . 1.397(5) ? C212 S22 . . 1.780(4) ? C213 C214 . . 1.383(6) ? C213 H213 . . .964(4) ? C214 C2141 . . 1.539(6) ? C214 C215 . . 1.399(5) ? C2141 C2142 . . 1.532(7) ? C2141 C2143 . . 1.528(6) ? C2141 C2144 . . 1.525(7) ? C2142 H2142a . . .958(5) ? C2142 H2142b . . .948(5) ? C2142 H2142c . . .959(5) ? C2143 H2143a . . .953(4) ? C2143 H2143b . . .948(5) ? C2143 H2143c . . .961(5) ? C2144 H2144a . . .954(5) ? C2144 H2144b . . .952(5) ? C2144 H2144c . . .965(5) ? C215 C216 . . 1.392(5) ? C215 H215 . . .959(4) ? C216 S21 . . 1.792(4) ? S21 C242 . . 1.786(4) ? O221 C221 . . 1.346(5) ? C221 C222 . . 1.408(6) ? C221 C226 . . 1.395(5) ? C222 C223 . . 1.400(6) ? C222 S23 . . 1.777(4) ? C223 C224 . . 1.389(6) ? C223 H223 . . .960(4) ? C224 C2241 . . 1.537(6) ? C224 C225 . . 1.397(6) ? C2241 C2242 . . 1.526(8) ? C2241 C2243 . . 1.489(9) ? C2241 C2244 . . 1.505(8) ? C2242 H2242a . . .951(6) ? C2242 H2242b . . .969(8) ? C2242 H2242c . . .954(8) ? C2243 H2243a . . .956(6) ? C2243 H2243b . . .993(10) ? C2243 H2243c . . .931(8) ? C2244 H2244a . . .949(6) ? C2244 H2244b . . .955(7) ? C2244 H2244c . . .969(8) ? C225 C226 . . 1.390(5) ? C225 H225 . . .960(4) ? C226 S22 . . 1.781(4) ? O231 C231 . . 1.323(5) ? O231 H231 . . .821(3) ? O231 H241 . . 1.594(3) ? C231 C232 . . 1.407(6) ? C231 C236 . . 1.411(6) ? C232 C233 . . 1.390(6) ? C232 S24 . . 1.782(4) ? C233 C234 . . 1.405(6) ? C233 H233 . . .967(4) ? C234 C2341 . . 1.533(6) ? C234 C235 . . 1.388(6) ? C2341 C2342 . . 1.539(7) ? C2341 C2343 . . 1.521(7) ? C2341 C2344 . . 1.521(7) ? C2342 H2342a . . .960(6) ? C2342 H2342b . . .960(6) ? C2342 H2342c . . .961(6) ? C2343 H2343a . . .957(6) ? C2343 H2343b . . .958(6) ? C2343 H2343c . . .961(6) ? C2344 H2344a . . .961(5) ? C2344 H2344b . . .967(6) ? C2344 H2344c . . .944(6) ? C235 C236 . . 1.397(6) ? C235 H235 . . .961(4) ? C236 S23 . . 1.778(4) ? O241 C241 . . 1.347(5) ? O241 H241 . . 1.028(3) ? C241 C242 . . 1.402(5) ? C241 C246 . . 1.401(6) ? C242 C243 . . 1.391(5) ? C243 C244 . . 1.391(6) ? C243 H243 . . .972(4) ? C244 C2441 . . 1.532(6) ? C244 C245 . . 1.393(6) ? C2441 C2442 . . 1.538(7) ? C2441 C2443 . . 1.534(7) ? C2441 C2444 . . 1.522(7) ? C2442 H2442a . . .943(6) ? C2442 H2442b . . .968(6) ? C2442 H2442c . . .967(6) ? C2443 H2443a . . .965(6) ? C2443 H2443b . . .951(6) ? C2443 H2443c . . .958(6) ? C2444 H2444a . . .956(6) ? C2444 H2444b . . .952(6) ? C2444 H2444c . . .961(6) ? C245 C246 . . 1.383(6) ? C245 H245 . . .968(4) ? C246 S24 . . 1.782(4) ? O10 O10' . . 1.48(2) ? O10 C10 . . 1.352(13) ? O10' C10 . . 1.53(2) ? C10 N10 . . 1.277(12) ? C10 H10 . . .960(12) ? C10 H10' . . .980(12) ? N10 C101 . . 1.413(7) ? N10 C102 . . 1.401(13) ? C101 H101a . . .966(6) ? C101 H101b . . .956(6) ? C101 H101c . . .942(6) ? C102 H102a . . .943(16) ? C102 H102b . . 1.023(13) ? C102 H102c . . .920(13) ? O20 C20 . . 1.250(9) ? C20 N20 . . 1.296(8) ? C20 H20 . . .992(7) ? N20 C201 . . 1.452(7) ? N20 C202 . . 1.391(9) ? C201 H201a . . .949(6) ? C201 H201b . . .965(6) ? C201 H201c . . .958(6) ? C202 H202a . . .976(9) ? C202 H202b . . .946(8) ? C202 H202c . . .958(9) ? O30 C30 . . 1.369(13) ? O30 C30 . 2 1.368(13) ? C30 N30 . . 1.434(14) ? C30 H30 . . .977(10) ? C30 C30 . 2 1.672(15) ? C30 C302 . 2 1.42(2) ? C30 H302b . 2 .672(11) ? N30 C301 . . 1.631(13) ? N30 C302 . . 1.160(11) ? N30 C301 . 2 1.631(13) ? N30 C302 . 2 1.161(11) ? C301 H301a . . 1.043(11) ? C301 H301b . . .891(12) ? C301 H301c . . .895(12) ? C301 C302 . 2 .98(2) ? C301 H302a . 2 1.064(12) ? C301 H302c . 2 .945(12) ? C302 H302a . . .867(14) ? C302 H302b . . 1.011(17) ? C302 H302c . . .850(13) ? C302 H30 . 2 1.383(16) ? C302 H301a . 2 .921(12) ? O40 C40 . . 1.295(13) ? O40 O40 . 2 1.111(11) ? O40 O02 . 2 1.921(11) ? C40 N40 . . 1.375(13) ? C40 H40 . . .949(11) ? C40 O02 . 2 .862(13) ? N40 C401 . . 1.428(14) ? N40 C402 . . 1.39(2) ? N40 O02 . 2 1.432(11) ? C401 H401a . . .963(14) ? C401 H401b . . .931(13) ? C401 H401c . . .955(12) ? C402 H402a . . .993(19) ? C402 H402b . . 1.067(18) ? C402 H402c . . .926(18) ? O50 C50 . . 1.74(3) ? O50 O50 . '2 455' 1.48(2) ? C50 N50 . . 1.34(3) ? C50 C502 . . 1.98(5) ? C50 H50 . . .93(2) ? C50 C50 . '2 455' 1.36(3) ? C50 N50 . '2 455' 1.66(3) ? C50 C502 . '2 455' 1.76(5) ? N50 C501 . . 1.23(3) ? N50 C502 . . 1.07(5) ? N50 H50 . '2 455' 1.442(18) ? C501 C502 . . 1.99(5) ? C501 H501a . . .981(16) ? C501 H501b . . 1.10(2) ? C501 H501c . . .967(18) ? C502 H502a . . .97(5) ? C502 H502b . . 1.06(5) ? C502 H502c . . 1.09(3) ? C502 C502 . '2 455' 1.97(4) ? C502 H50 . '2 455' 1.42(5) ? O02 H40 . 2 1.127(8) ? O03 O04 . . 1.67(4) ? H1242a H1242'a . . .96420(8) ? H1242b H1242'c . . .24443(2) ? H1243a H1243'a . . .90420(9) ? H1243b H1243'c . . .40538(3) ? H1244a H1244'a . . .68416(7) ? H1244b H1244'b . . .68554(6) ? H1244c H1244'b . . .93737(8) ? H1244c H1244'c . . .80420(8) ? H10 H10' . . .85741(7) ? H30 H302b . 2 .50179(4) ? H301a H302c . 2 .99798(6) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag #<< enter YES for value to be published O111 Cs1 O211 . . . 67.80(7) ? O111 Cs1 S21 . . . 84.12(6) ? O111 Cs1 O241 . . . 124.91(7) ? O111 Cs1 O30 . . . 153.76(9) ? O111 Cs1 O40 . . . 76.99(17) ? O111 Cs1 O01 . . . 134.88(14) ? O111 Cs1 O02 . . . 62.64(15) ? O111 Cs1 Cs1 . . 2 118.41(5) ? O111 Cs1 Cs2 . . 2 67.09(5) ? O111 Cs1 O40 . . 2 79.53(18) ? O111 Cs1 O01 . . 2 105.28(14) ? O211 Cs1 S21 . . . 53.44(5) ? O211 Cs1 O241 . . . 58.97(7) ? O211 Cs1 O30 . . . 132.48(5) ? O211 Cs1 O40 . . . 104.66(14) ? O211 Cs1 O01 . . . 86.47(12) ? O211 Cs1 O02 . . . 54.08(14) ? O211 Cs1 Cs1 . . 2 122.25(5) ? O211 Cs1 Cs2 . . 2 129.57(5) ? O211 Cs1 O40 . . 2 87.83(15) ? O211 Cs1 O01 . . 2 167.47(15) ? S21 Cs1 O241 . . . 53.83(5) ? S21 Cs1 O30 . . . 120.66(9) ? S21 Cs1 O40 . . . 155.82(14) ? S21 Cs1 O01 . . . 110.20(11) ? S21 Cs1 O02 . . . 107.04(14) ? S21 Cs1 Cs1 . . 2 154.996(17) ? S21 Cs1 Cs2 . . 2 139.16(2) ? S21 Cs1 O40 . . 2 141.27(14) ? S21 Cs1 O01 . . 2 137.98(13) ? O241 Cs1 O30 . . . 80.15(7) ? O241 Cs1 O40 . . . 127.97(17) ? O241 Cs1 O01 . . . 56.67(12) ? O241 Cs1 O02 . . . 94.51(15) ? O241 Cs1 Cs1 . . 2 101.72(5) ? O241 Cs1 Cs2 . . 2 166.26(5) ? O241 Cs1 O40 . . 2 110.21(17) ? O241 Cs1 O01 . . 2 129.63(15) ? O30 Cs1 O40 . . . 80.89(18) ? O30 Cs1 O01 . . . 48.80(13) ? O30 Cs1 O02 . . . 112.39(16) ? O30 Cs1 Cs1 . . 2 40.08(9) ? O30 Cs1 Cs2 . . 2 87.15(6) ? O30 Cs1 O40 . . 2 84.46(19) ? O30 Cs1 O01 . . 2 51.17(13) ? O40 Cs1 O01 . . . 74.6(2) ? O40 Cs1 O02 . . . 50.6(2) ? O40 Cs1 Cs1 . . 2 41.58(16) ? O40 Cs1 Cs2 . . 2 43.59(16) ? O40 Cs1 O40 . . 2 19.8(2) ? O40 Cs1 O01 . . 2 63.0(2) ? O01 Cs1 O02 . . . 72.2(2) ? O01 Cs1 Cs1 . . 2 46.65(11) ? O01 Cs1 Cs2 . . 2 110.64(11) ? O01 Cs1 O40 . . 2 62.4(2) ? O01 Cs1 O01 . . 2 92.07(16) ? O02 Cs1 Cs1 . . 2 77.33(14) ? O02 Cs1 Cs2 . . 2 85.44(14) ? O02 Cs1 O40 . . 2 34.6(2) ? O02 Cs1 O01 . . 2 113.7(2) ? Cs1 Cs1 Cs2 2 . 2 64.819(10) ? Cs1 Cs1 O40 2 . 2 45.18(16) ? Cs1 Cs1 O01 2 . 2 50.68(11) ? Cs2 Cs1 O40 2 . 2 62.93(15) ? Cs2 Cs1 O01 2 . 2 39.99(14) ? O40 Cs1 O01 2 . 2 80.5(2) ? O221 Cs2 O01 . . . 84.45(13) ? O221 Cs2 O02 . . . 76.85(16) ? O221 Cs2 Cs1 . . 2 122.34(5) ? O221 Cs2 O121 . . 2 162.50(8) ? O221 Cs2 O131 . . 2 141.01(9) ? O221 Cs2 O40 . . 2 102.92(16) ? O221 Cs2 C40 . . 2 93.2(2) ? O221 Cs2 N40 . . 2 85.2(3) ? O221 Cs2 C401 . . 2 74.0(3) ? O221 Cs2 C402 . . 2 93.7(9) ? O221 Cs2 H401a . . 2 84.17(5) ? O221 Cs2 H401c . . 2 54.14(5) ? O221 Cs2 H402a . . 2 89.94(5) ? O221 Cs2 H402b . . 2 46.45(6) ? O221 Cs2 H402c . . 2 132.56(6) ? O01 Cs2 O02 . . . 82.1(2) ? O01 Cs2 Cs1 . . 2 42.86(12) ? O01 Cs2 O121 . . 2 87.37(13) ? O01 Cs2 O131 . . 2 133.66(14) ? O01 Cs2 O40 . . 2 63.48(19) ? O01 Cs2 C40 . . 2 81.4(2) ? O01 Cs2 N40 . . 2 93.5(3) ? O01 Cs2 C401 . . 2 126.5(4) ? O01 Cs2 C402 . . 2 42.1(9) ? O01 Cs2 H401a . . 2 150.79(13) ? O01 Cs2 H401c . . 2 118.25(12) ? O01 Cs2 H402a . . 2 35.89(13) ? O01 Cs2 H402b . . 2 39.45(12) ? O01 Cs2 H402c . . 2 52.63(13) ? O02 Cs2 Cs1 . . 2 74.75(15) ? O02 Cs2 O121 . . 2 117.31(16) ? O02 Cs2 O131 . . 2 97.74(17) ? O02 Cs2 O40 . . 2 34.0(2) ? O02 Cs2 C40 . . 2 16.5(3) ? O02 Cs2 N40 . . 2 13.5(3) ? O02 Cs2 C401 . . 2 45.7(4) ? O02 Cs2 C402 . . 2 45.0(9) ? O02 Cs2 H401a . . 2 69.11(15) ? O02 Cs2 H401c . . 2 48.50(15) ? O02 Cs2 H402a . . 2 49.00(15) ? O02 Cs2 H402b . . 2 67.37(15) ? O02 Cs2 H402c . . 2 77.99(15) ? Cs1 Cs2 O121 2 . 2 57.41(5) ? Cs1 Cs2 O131 2 . 2 92.06(7) ? Cs1 Cs2 O40 2 . 2 41.44(15) ? Cs1 Cs2 C40 2 . 2 63.1(2) ? Cs1 Cs2 N40 2 . 2 78.3(3) ? Cs1 Cs2 C401 2 . 2 114.6(3) ? Cs1 Cs2 C402 2 . 2 34.2(9) ? Cs1 Cs2 H401a 2 . 2 128.06(2) ? Cs1 Cs2 H401c 2 . 2 123.20(2) ? Cs1 Cs2 H402a 2 . 2 35.162(12) ? Cs1 Cs2 H402b 2 . 2 76.34(3) ? Cs1 Cs2 H402c 2 . 2 10.40(2) ? O121 Cs2 O131 2 . 2 51.38(9) ? O121 Cs2 O40 2 . 2 87.09(16) ? O121 Cs2 C40 2 . 2 100.8(2) ? O121 Cs2 N40 2 . 2 110.8(3) ? O121 Cs2 C401 2 . 2 123.0(3) ? O121 Cs2 C402 2 . 2 90.5(9) ? O121 Cs2 H401a 2 . 2 109.89(6) ? O121 Cs2 H401c 2 . 2 142.71(6) ? O121 Cs2 H402a 2 . 2 92.47(6) ? O121 Cs2 H402b 2 . 2 126.80(7) ? O121 Cs2 H402c 2 . 2 48.66(6) ? O131 Cs2 O40 2 . 2 90.95(16) ? O131 Cs2 C40 2 . 2 86.4(2) ? O131 Cs2 N40 2 . 2 84.6(3) ? O131 Cs2 C401 2 . 2 75.1(3) ? O131 Cs2 C402 2 . 2 109.7(9) ? O131 Cs2 H401a 2 . 2 58.52(7) ? O131 Cs2 H401c 2 . 2 93.12(7) ? O131 Cs2 H402a 2 . 2 115.83(8) ? O131 Cs2 H402b 2 . 2 162.92(8) ? O131 Cs2 H402c 2 . 2 81.80(8) ? O40 Cs2 C40 2 . 2 21.9(2) ? O40 Cs2 N40 2 . 2 37.1(3) ? O40 Cs2 C401 2 . 2 74.3(3) ? O40 Cs2 C402 2 . 2 21.8(9) ? O40 Cs2 H401a 2 . 2 93.14(14) ? O40 Cs2 H401c 2 . 2 81.93(15) ? O40 Cs2 H402a 2 . 2 28.53(14) ? O40 Cs2 H402b 2 . 2 72.04(15) ? O40 Cs2 H402c 2 . 2 43.98(15) ? C40 Cs2 N40 2 . 2 15.2(3) ? C40 Cs2 C401 2 . 2 52.4(4) ? C40 Cs2 C402 2 . 2 39.8(9) ? C40 Cs2 H401a 2 . 2 72.5(2) ? C40 Cs2 H401c 2 . 2 60.8(2) ? C40 Cs2 H402a 2 . 2 45.6(2) ? C40 Cs2 H402b 2 . 2 77.3(2) ? C40 Cs2 H402c 2 . 2 64.4(2) ? N40 Cs2 C401 2 . 2 37.5(4) ? N40 Cs2 C402 2 . 2 53.4(9) ? N40 Cs2 H401a 2 . 2 58.8(2) ? N40 Cs2 H401c 2 . 2 46.1(3) ? N40 Cs2 H402a 2 . 2 58.5(2) ? N40 Cs2 H402b 2 . 2 80.8(2) ? N40 Cs2 H402c 2 . 2 79.1(3) ? C401 Cs2 C402 2 . 2 90.4(9) ? C401 Cs2 H401a 2 . 2 24.4(3) ? C401 Cs2 H401c 2 . 2 19.9(3) ? C401 Cs2 H402a 2 . 2 94.7(3) ? C401 Cs2 H402b 2 . 2 98.2(3) ? C401 Cs2 H402c 2 . 2 113.1(3) ? C402 Cs2 H401a 2 . 2 112.1(9) ? C402 Cs2 H401c 2 . 2 92.1(9) ? C402 Cs2 H402a 2 . 2 6.8(9) ? C402 Cs2 H402b 2 . 2 54.1(9) ? C402 Cs2 H402c 2 . 2 41.9(9) ? H401a Cs2 H401c 2 . 2 36.184(11) ? H401a Cs2 H402a 2 . 2 117.36(3) ? H401a Cs2 H402b 2 . 2 119.37(5) ? H401a Cs2 H402c 2 . 2 122.36(4) ? H401c Cs2 H402a 2 . 2 94.45(2) ? H401c Cs2 H402b 2 . 2 83.19(4) ? H401c Cs2 H402c 2 . 2 125.20(4) ? H402a Cs2 H402b 2 . 2 48.28(3) ? H402a Cs2 H402c 2 . 2 43.98(2) ? H402b Cs2 H402c 2 . 2 86.72(5) ? Cs1 O111 C111 . . . 113.2(2) ? O111 C111 C112 . . . 121.7(3) ? O111 C111 C116 . . . 121.3(4) ? C112 C111 C116 . . . 117.0(3) ? C111 C112 C113 . . . 120.6(3) ? C111 C112 S12 . . . 120.8(3) ? C113 C112 S12 . . . 118.6(3) ? C112 C113 C114 . . . 123.1(4) ? C112 C113 H113 . . . 118.7(4) ? C114 C113 H113 . . . 118.2(4) ? C113 C114 C1141 . . . 121.0(4) ? C113 C114 C115 . . . 116.0(3) ? C1141 C114 C115 . . . 123.0(4) ? C114 C1141 C1142 . . . 110.5(4) ? C114 C1141 C1143 . . . 111.9(4) ? C114 C1141 C1144 . . . 108.0(3) ? C1142 C1141 C1143 . . . 108.3(4) ? C1142 C1141 C1144 . . . 109.3(4) ? C1143 C1141 C1144 . . . 108.8(4) ? C1141 C1142 H1142a . . . 110.8(4) ? C1141 C1142 H1142b . . . 110.8(4) ? C1141 C1142 H1142c . . . 110.0(4) ? H1142a C1142 H1142b . . . 109.2(5) ? H1142a C1142 H1142c . . . 107.8(5) ? H1142b C1142 H1142c . . . 108.1(5) ? C1141 C1143 H1143a . . . 111.1(4) ? C1141 C1143 H1143b . . . 110.9(4) ? C1141 C1143 H1143c . . . 110.4(4) ? H1143a C1143 H1143b . . . 108.6(4) ? H1143a C1143 H1143c . . . 108.0(5) ? H1143b C1143 H1143c . . . 107.7(5) ? C1141 C1144 H1144a . . . 110.0(4) ? C1141 C1144 H1144b . . . 110.1(4) ? C1141 C1144 H1144c . . . 110.9(4) ? H1144a C1144 H1144b . . . 107.7(4) ? H1144a C1144 H1144c . . . 109.1(4) ? H1144b C1144 H1144c . . . 109.1(5) ? C114 C115 C116 . . . 122.6(4) ? C114 C115 H115 . . . 118.8(4) ? C116 C115 H115 . . . 118.6(4) ? C111 C116 C115 . . . 120.3(4) ? C111 C116 S11 . . . 120.5(3) ? C115 C116 S11 . . . 119.2(3) ? C116 S11 C142 . . . 101.06(18) ? C121 O121 H121 . . . 109.6(3) ? C121 O121 Cs2 . . 2 131.4(2) ? H121 O121 Cs2 . . 2 118.3(2) ? O121 C121 C122 . . . 120.4(4) ? O121 C121 C126 . . . 122.1(3) ? C122 C121 C126 . . . 117.4(4) ? C121 C122 C123 . . . 120.7(4) ? C121 C122 S13 . . . 119.7(3) ? C123 C122 S13 . . . 119.4(3) ? C122 C123 C124 . . . 122.6(4) ? C122 C123 H123 . . . 118.9(4) ? C124 C123 H123 . . . 118.4(4) ? C123 C124 C1241 . . . 121.6(4) ? C123 C124 C125 . . . 116.3(4) ? C1241 C124 C125 . . . 122.0(4) ? C124 C1241 C1242 . . . 109.5(6) ? C124 C1241 C1243 . . . 107.9(5) ? C124 C1241 C1244 . . . 108.4(6) ? C124 C1241 C1242' . . . 107.7(5) ? C124 C1241 C1243' . . . 115.5(6) ? C124 C1241 C1244' . . . 113.2(7) ? C1242 C1241 C1243 . . . 106.3(10) ? C1242 C1241 C1244 . . . 132.1(9) ? C1242 C1241 C1242' . . . 36.8(9) ? C1242 C1241 C1243' . . . 72.2(10) ? C1242 C1241 C1244' . . . 114.7(10) ? C1243 C1241 C1244 . . . 88.5(7) ? C1243 C1241 C1242' . . . 136.3(7) ? C1243 C1241 C1243' . . . 34.5(8) ? C1243 C1241 C1244' . . . 104.7(8) ? C1244 C1241 C1242' . . . 103.5(7) ? C1244 C1241 C1243' . . . 115.1(8) ? C1244 C1241 C1244' . . . 20.1(8) ? C1242' C1241 C1243' . . . 105.7(8) ? C1242' C1241 C1244' . . . 83.5(8) ? C1243' C1241 C1244' . . . 124.2(8) ? C1241 C1242 C1242' . . . 79.8(13) ? C1241 C1242 C1243' . . . 54.8(9) ? C1241 C1242 H1242a . . . 113.8(13) ? C1241 C1242 H1242b . . . 111.6(14) ? C1241 C1242 H1242c . . . 113.6(16) ? C1241 C1242 H1242'a . . . 97.2(11) ? C1241 C1242 H1242'c . . . 121.4(15) ? C1242' C1242 C1243' . . . 128.7(17) ? C1242' C1242 H1242a . . . 90.4(15) ? C1242' C1242 H1242b . . . 45.1(11) ? C1242' C1242 H1242c . . . 150(2) ? C1242' C1242 H1242'a . . . 45.2(9) ? C1242' C1242 H1242'c . . . 59.4(13) ? C1243' C1242 H1242a . . . 88.0(12) ? C1243' C1242 H1242b . . . 164.9(16) ? C1243' C1242 H1242c . . . 77.5(13) ? C1243' C1242 H1242'a . . . 112.9(10) ? C1243' C1242 H1242'c . . . 163.6(14) ? H1242a C1242 H1242b . . . 104.8(17) ? H1242a C1242 H1242c . . . 106.6(17) ? H1242a C1242 H1242'a . . . 45.2(7) ? H1242a C1242 H1242'c . . . 107.0(18) ? H1242b C1242 H1242c . . . 105.7(15) ? H1242b C1242 H1242'a . . . 72.9(12) ? H1242b C1242 H1242'c . . . 14.3(3) ? H1242c C1242 H1242'a . . . 146.4(17) ? H1242c C1242 H1242'c . . . 91.6(13) ? H1242'a C1242 H1242'c . . . 83.0(14) ? C1241 C1243 C1243' . . . 68.1(11) ? C1241 C1243 H1243a . . . 112.6(9) ? C1241 C1243 H1243b . . . 110.9(9) ? C1241 C1243 H1243c . . . 109.7(10) ? C1241 C1243 H1243'a . . . 86.9(6) ? C1241 C1243 H1243'c . . . 128.9(13) ? C1243' C1243 H1243a . . . 81.6(13) ? C1243' C1243 H1243b . . . 66.7(12) ? C1243' C1243 H1243c . . . 170.4(14) ? C1243' C1243 H1243'a . . . 41.7(10) ? C1243' C1243 H1243'c . . . 78.2(16) ? H1243a C1243 H1243b . . . 109.1(12) ? H1243a C1243 H1243c . . . 107.6(11) ? H1243a C1243 H1243'a . . . 40.3(5) ? H1243a C1243 H1243'c . . . 98.5(13) ? H1243b C1243 H1243c . . . 106.7(10) ? H1243b C1243 H1243'a . . . 91.9(10) ? H1243b C1243 H1243'c . . . 17.9(4) ? H1243c C1243 H1243'a . . . 147.7(9) ? H1243c C1243 H1243'c . . . 97.3(13) ? H1243'a C1243 H1243'c . . . 92.7(13) ? C1241 C1244 C1244' . . . 68(2) ? C1241 C1244 H1244a . . . 120.2(13) ? C1241 C1244 H1244b . . . 113.0(10) ? C1241 C1244 H1244c . . . 110.6(10) ? C1241 C1244 H1244'a . . . 92.8(9) ? C1241 C1244 H1244'b . . . 140.9(16) ? C1241 C1244 H1244'c . . . 85.0(7) ? C1244' C1244 H1244a . . . 89(2) ? C1244' C1244 H1244b . . . 159(3) ? C1244' C1244 H1244c . . . 64(2) ? C1244' C1244 H1244'a . . . 55.8(17) ? C1244' C1244 H1244'b . . . 127(3) ? C1244' C1244 H1244'c . . . 28(2) ? H1244a C1244 H1244b . . . 107.3(13) ? H1244a C1244 H1244c . . . 104.7(12) ? H1244a C1244 H1244'a . . . 35.2(5) ? H1244a C1244 H1244'b . . . 97.6(16) ? H1244a C1244 H1244'c . . . 98.6(11) ? H1244b C1244 H1244c . . . 98.6(12) ? H1244b C1244 H1244'a . . . 142.2(12) ? H1244b C1244 H1244'b . . . 39.2(11) ? H1244b C1244 H1244'c . . . 132.7(12) ? H1244c C1244 H1244'a . . . 97.4(11) ? H1244c C1244 H1244'b . . . 64.1(14) ? H1244c C1244 H1244'c . . . 35.6(5) ? H1244'a C1244 H1244'b . . . 126.0(17) ? H1244'a C1244 H1244'c . . . 74.2(8) ? H1244'b C1244 H1244'c . . . 99.6(17) ? C1241 C1242' C1242 . . . 63.5(12) ? C1241 C1242' H1242a . . . 86.6(6) ? C1241 C1242' H1242b . . . 115.0(10) ? C1241 C1242' H1242'a . . . 108.2(8) ? C1241 C1242' H1242'b . . . 109.2(9) ? C1241 C1242' H1242'c . . . 108.3(9) ? C1242 C1242' H1242a . . . 44.8(9) ? C1242 C1242' H1242b . . . 68.3(13) ? C1242 C1242' H1242'a . . . 89.0(12) ? C1242 C1242' H1242'b . . . 160.6(15) ? C1242 C1242' H1242'c . . . 58.3(12) ? H1242a C1242' H1242b . . . 88.3(9) ? H1242a C1242' H1242'a . . . 44.3(4) ? H1242a C1242' H1242'b . . . 154.4(11) ? H1242a C1242' H1242'c . . . 80.1(7) ? H1242b C1242' H1242'a . . . 111.8(12) ? H1242b C1242' H1242'b . . . 102.1(11) ? H1242b C1242' H1242'c . . . 10.1(2) ? H1242'a C1242' H1242'b . . . 110.3(11) ? H1242'a C1242' H1242'c . . . 108.7(10) ? H1242'b C1242' H1242'c . . . 112.0(11) ? C1241 C1243' C1242 . . . 53.0(8) ? C1241 C1243' C1243 . . . 77.4(13) ? C1241 C1243' H1243a . . . 102.8(12) ? C1241 C1243' H1243b . . . 112.6(13) ? C1241 C1243' H1243'a . . . 112.3(12) ? C1241 C1243' H1243'b . . . 110.8(11) ? C1241 C1243' H1243'c . . . 107.6(14) ? C1242 C1243' C1243 . . . 129.8(16) ? C1242 C1243' H1243a . . . 127.4(11) ? C1242 C1243' H1243b . . . 142.7(12) ? C1242 C1243' H1243'a . . . 94.5(11) ? C1242 C1243' H1243'b . . . 73.3(11) ? C1242 C1243' H1243'c . . . 156.0(14) ? C1243 C1243' H1243a . . . 50.6(10) ? C1243 C1243' H1243b . . . 59.0(11) ? C1243 C1243' H1243'a . . . 97.8(15) ? C1243 C1243' H1243'b . . . 141.4(17) ? C1243 C1243' H1243'c . . . 38.6(9) ? H1243a C1243' H1243b . . . 87.4(11) ? H1243a C1243' H1243'a . . . 47.7(6) ? H1243a C1243' H1243'b . . . 146.0(15) ? H1243a C1243' H1243'c . . . 65.9(9) ? H1243b C1243' H1243'a . . . 121.7(14) ? H1243b C1243' H1243'b . . . 84.0(11) ? H1243b C1243' H1243'c . . . 23.1(3) ? H1243'a C1243' H1243'b . . . 112.0(18) ? H1243'a C1243' H1243'c . . . 107.2(13) ? H1243'b C1243' H1243'c . . . 106.6(13) ? C1241 C1244' C1244 . . . 92(2) ? C1241 C1244' H1244a . . . 120.3(12) ? C1241 C1244' H1244c . . . 129.2(11) ? C1241 C1244' H1244'a . . . 109.6(14) ? C1241 C1244' H1244'b . . . 111.4(12) ? C1241 C1244' H1244'c . . . 111.4(12) ? C1244 C1244' H1244a . . . 60.9(17) ? C1244 C1244' H1244c . . . 86(3) ? C1244 C1244' H1244'a . . . 98(2) ? C1244 C1244' H1244'b . . . 26.2(19) ? C1244 C1244' H1244'c . . . 136(3) ? H1244a C1244' H1244c . . . 102.7(15) ? H1244a C1244' H1244'a . . . 39.0(5) ? H1244a C1244' H1244'b . . . 67.7(10) ? H1244a C1244' H1244'c . . . 124.7(14) ? H1244c C1244' H1244'a . . . 121.0(15) ? H1244c C1244' H1244'b . . . 59.9(11) ? H1244c C1244' H1244'c . . . 50.9(8) ? H1244'a C1244' H1244'b . . . 106.6(13) ? H1244'a C1244' H1244'c . . . 107.0(13) ? H1244'b C1244' H1244'c . . . 110.7(17) ? C124 C125 C126 . . . 122.1(4) ? C124 C125 H125 . . . 118.5(4) ? C126 C125 H125 . . . 119.4(4) ? C121 C126 C125 . . . 120.9(4) ? C121 C126 S12 . . . 120.3(3) ? C125 C126 S12 . . . 118.7(3) ? C112 S12 C126 . . . 101.25(18) ? C131 O131 H131 . . . 134.1(4) ? C131 O131 Cs2 . . 2 136.6(3) ? H131 O131 Cs2 . . 2 89.1(2) ? O131 C131 C132 . . . 121.4(4) ? O131 C131 C136 . . . 120.1(4) ? C132 C131 C136 . . . 118.5(4) ? C131 C132 C133 . . . 120.4(4) ? C131 C132 S14 . . . 120.6(3) ? C133 C132 S14 . . . 119.0(3) ? C132 C133 C134 . . . 121.5(4) ? C132 C133 H133 . . . 119.1(4) ? C134 C133 H133 . . . 119.4(4) ? C133 C134 C1341 . . . 120.3(4) ? C133 C134 C135 . . . 117.1(4) ? C1341 C134 C135 . . . 122.5(4) ? C134 C1341 C1342 . . . 108.7(5) ? C134 C1341 C1343 . . . 112.4(4) ? C134 C1341 C1344 . . . 109.5(5) ? C1342 C1341 C1343 . . . 108.1(6) ? C1342 C1341 C1344 . . . 109.9(6) ? C1343 C1341 C1344 . . . 108.1(5) ? C1341 C1342 H1342a . . . 115.1(7) ? C1341 C1342 H1342b . . . 114.6(8) ? C1341 C1342 H1342c . . . 112.3(6) ? H1342a C1342 H1342b . . . 106.3(6) ? H1342a C1342 H1342c . . . 103.8(9) ? H1342b C1342 H1342c . . . 103.4(7) ? C1341 C1343 H1343a . . . 111.6(5) ? C1341 C1343 H1343b . . . 109.5(5) ? C1341 C1343 H1343c . . . 110.4(6) ? H1343a C1343 H1343b . . . 107.3(6) ? H1343a C1343 H1343c . . . 110.2(6) ? H1343b C1343 H1343c . . . 107.7(6) ? C1341 C1344 H1344a . . . 111.6(9) ? C1341 C1344 H1344b . . . 108.7(8) ? C1341 C1344 H1344c . . . 108.7(7) ? H1344a C1344 H1344b . . . 111.2(8) ? H1344a C1344 H1344c . . . 109.2(10) ? H1344b C1344 H1344c . . . 107.3(10) ? C134 C135 C136 . . . 122.4(4) ? C134 C135 H135 . . . 119.0(4) ? C136 C135 H135 . . . 118.6(4) ? C131 C136 C135 . . . 120.1(4) ? C131 C136 S13 . . . 121.0(3) ? C135 C136 S13 . . . 118.8(3) ? C122 S13 C136 . . . 103.86(19) ? C141 O141 H141 . . . 120.0(3) ? O141 C141 C142 . . . 120.7(3) ? O141 C141 C146 . . . 120.5(3) ? C142 C141 C146 . . . 118.8(4) ? S11 C142 C141 . . . 121.0(3) ? S11 C142 C143 . . . 119.0(3) ? C141 C142 C143 . . . 120.0(4) ? C142 C143 C144 . . . 122.2(4) ? C142 C143 H143 . . . 118.7(4) ? C144 C143 H143 . . . 119.1(4) ? C143 C144 C1441 . . . 122.2(4) ? C143 C144 C145 . . . 116.3(4) ? C1441 C144 C145 . . . 121.5(4) ? C144 C1441 C1442 . . . 108.6(4) ? C144 C1441 C1443 . . . 110.2(4) ? C144 C1441 C1444 . . . 112.3(4) ? C1442 C1441 C1443 . . . 109.1(4) ? C1442 C1441 C1444 . . . 108.9(4) ? C1443 C1441 C1444 . . . 107.7(4) ? C1441 C1442 H1442a . . . 110.9(5) ? C1441 C1442 H1442b . . . 110.6(4) ? C1441 C1442 H1442c . . . 110.3(4) ? H1442a C1442 H1442b . . . 108.3(5) ? H1442a C1442 H1442c . . . 108.1(5) ? H1442b C1442 H1442c . . . 108.5(5) ? C1441 C1443 H1443a . . . 111.1(4) ? C1441 C1443 H1443b . . . 110.3(4) ? C1441 C1443 H1443c . . . 110.3(4) ? H1443a C1443 H1443b . . . 108.5(5) ? H1443a C1443 H1443c . . . 108.3(5) ? H1443b C1443 H1443c . . . 108.1(5) ? C1441 C1444 H1444a . . . 110.6(4) ? C1441 C1444 H1444b . . . 110.2(4) ? C1441 C1444 H1444c . . . 110.7(4) ? H1444a C1444 H1444b . . . 107.9(5) ? H1444a C1444 H1444c . . . 108.7(5) ? H1444b C1444 H1444c . . . 108.8(5) ? C144 C145 C146 . . . 123.1(4) ? C144 C145 H145 . . . 118.3(4) ? C146 C145 H145 . . . 118.5(4) ? C141 C146 C145 . . . 119.5(4) ? C141 C146 S14 . . . 120.5(3) ? C145 C146 S14 . . . 119.9(3) ? C132 S14 C146 . . . 102.91(18) ? Cs1 O211 C211 . . . 135.0(2) ? Cs1 O211 H211 . . . 115.80(19) ? C211 O211 H211 . . . 107.3(3) ? O211 C211 C212 . . . 121.9(3) ? O211 C211 C216 . . . 119.9(3) ? C212 C211 C216 . . . 118.2(3) ? C211 C212 C213 . . . 120.3(4) ? C211 C212 S22 . . . 120.1(3) ? C213 C212 S22 . . . 119.6(3) ? C212 C213 C214 . . . 122.1(4) ? C212 C213 H213 . . . 118.5(4) ? C214 C213 H213 . . . 119.4(4) ? C213 C214 C2141 . . . 120.4(3) ? C213 C214 C215 . . . 116.8(4) ? C2141 C214 C215 . . . 122.8(4) ? C214 C2141 C2142 . . . 110.0(4) ? C214 C2141 C2143 . . . 108.2(4) ? C214 C2141 C2144 . . . 111.7(3) ? C2142 C2141 C2143 . . . 109.9(3) ? C2142 C2141 C2144 . . . 108.7(4) ? C2143 C2141 C2144 . . . 108.3(4) ? C2141 C2142 H2142a . . . 110.4(4) ? C2141 C2142 H2142b . . . 110.4(4) ? C2141 C2142 H2142c . . . 110.1(4) ? H2142a C2142 H2142b . . . 108.9(4) ? H2142a C2142 H2142c . . . 108.1(5) ? H2142b C2142 H2142c . . . 108.9(5) ? C2141 C2143 H2143a . . . 110.4(4) ? C2141 C2143 H2143b . . . 110.7(4) ? C2141 C2143 H2143c . . . 109.3(4) ? H2143a C2143 H2143b . . . 109.4(5) ? H2143a C2143 H2143c . . . 108.3(4) ? H2143b C2143 H2143c . . . 108.7(5) ? C2141 C2144 H2144a . . . 110.9(4) ? C2141 C2144 H2144b . . . 110.8(4) ? C2141 C2144 H2144c . . . 110.2(4) ? H2144a C2144 H2144b . . . 109.0(5) ? H2144a C2144 H2144c . . . 107.9(5) ? H2144b C2144 H2144c . . . 108.0(5) ? C214 C215 C216 . . . 122.4(4) ? C214 C215 H215 . . . 118.7(4) ? C216 C215 H215 . . . 118.8(4) ? C211 C216 C215 . . . 120.1(3) ? C211 C216 S21 . . . 121.6(3) ? C215 C216 S21 . . . 118.3(3) ? Cs1 S21 C216 . . . 109.61(13) ? Cs1 S21 C242 . . . 102.08(12) ? C216 S21 C242 . . . 99.87(17) ? Cs2 O221 C221 . . . 124.4(2) ? O221 C221 C222 . . . 122.5(3) ? O221 C221 C226 . . . 119.8(3) ? C222 C221 C226 . . . 117.7(3) ? C221 C222 C223 . . . 120.0(4) ? C221 C222 S23 . . . 120.3(3) ? C223 C222 S23 . . . 119.4(3) ? C222 C223 C224 . . . 122.5(4) ? C222 C223 H223 . . . 119.1(4) ? C224 C223 H223 . . . 118.4(4) ? C223 C224 C2241 . . . 122.5(4) ? C223 C224 C225 . . . 116.6(4) ? C2241 C224 C225 . . . 120.9(4) ? C224 C2241 C2242 . . . 109.7(4) ? C224 C2241 C2243 . . . 112.4(4) ? C224 C2241 C2244 . . . 109.6(4) ? C2242 C2241 C2243 . . . 106.6(5) ? C2242 C2241 C2244 . . . 106.6(5) ? C2243 C2241 C2244 . . . 111.8(5) ? C2241 C2242 H2242a . . . 111.4(5) ? C2241 C2242 H2242b . . . 109.9(6) ? C2241 C2242 H2242c . . . 111.2(6) ? H2242a C2242 H2242b . . . 107.7(7) ? H2242a C2242 H2242c . . . 109.0(7) ? H2242b C2242 H2242c . . . 107.5(6) ? C2241 C2243 H2243a . . . 111.4(7) ? C2241 C2243 H2243b . . . 109.0(7) ? C2241 C2243 H2243c . . . 112.6(7) ? H2243a C2243 H2243b . . . 105.5(7) ? H2243a C2243 H2243c . . . 110.6(8) ? H2243b C2243 H2243c . . . 107.4(8) ? C2241 C2244 H2244a . . . 111.3(6) ? C2241 C2244 H2244b . . . 110.9(6) ? C2241 C2244 H2244c . . . 109.9(6) ? H2244a C2244 H2244b . . . 109.2(7) ? H2244a C2244 H2244c . . . 107.9(6) ? H2244b C2244 H2244c . . . 107.4(7) ? C224 C225 C226 . . . 122.1(4) ? C224 C225 H225 . . . 118.2(4) ? C226 C225 H225 . . . 119.7(4) ? C221 C226 C225 . . . 121.0(4) ? C221 C226 S22 . . . 119.4(3) ? C225 C226 S22 . . . 119.5(3) ? C212 S22 C226 . . . 100.42(18) ? C231 O231 H231 . . . 109.4(3) ? C231 O231 H241 . . . 129.3(3) ? H231 O231 H241 . . . 107.1(2) ? O231 C231 C232 . . . 121.3(3) ? O231 C231 C236 . . . 122.3(4) ? C232 C231 C236 . . . 116.4(4) ? C231 C232 C233 . . . 121.4(4) ? C231 C232 S24 . . . 120.8(3) ? C233 C232 S24 . . . 117.6(3) ? C232 C233 C234 . . . 122.3(4) ? C232 C233 H233 . . . 119.1(4) ? C234 C233 H233 . . . 118.6(4) ? C233 C234 C2341 . . . 120.3(4) ? C233 C234 C235 . . . 116.0(4) ? C2341 C234 C235 . . . 123.6(4) ? C234 C2341 C2342 . . . 108.8(4) ? C234 C2341 C2343 . . . 110.6(4) ? C234 C2341 C2344 . . . 112.4(4) ? C2342 C2341 C2343 . . . 108.4(4) ? C2342 C2341 C2344 . . . 109.0(4) ? C2343 C2341 C2344 . . . 107.5(4) ? C2341 C2342 H2342a . . . 111.1(5) ? C2341 C2342 H2342b . . . 111.4(5) ? C2341 C2342 H2342c . . . 110.9(5) ? H2342a C2342 H2342b . . . 107.8(6) ? H2342a C2342 H2342c . . . 107.7(6) ? H2342b C2342 H2342c . . . 107.7(6) ? C2341 C2343 H2343a . . . 111.0(5) ? C2341 C2343 H2343b . . . 110.8(5) ? C2341 C2343 H2343c . . . 111.0(5) ? H2343a C2343 H2343b . . . 108.2(5) ? H2343a C2343 H2343c . . . 107.9(6) ? H2343b C2343 H2343c . . . 107.8(6) ? C2341 C2344 H2344a . . . 110.6(5) ? C2341 C2344 H2344b . . . 110.0(5) ? C2341 C2344 H2344c . . . 111.4(5) ? H2344a C2344 H2344b . . . 107.1(6) ? H2344a C2344 H2344c . . . 109.1(5) ? H2344b C2344 H2344c . . . 108.5(5) ? C234 C235 C236 . . . 122.7(4) ? C234 C235 H235 . . . 118.9(4) ? C236 C235 H235 . . . 118.4(4) ? C231 C236 C235 . . . 121.0(4) ? C231 C236 S23 . . . 120.8(3) ? C235 C236 S23 . . . 117.4(3) ? C222 S23 C236 . . . 105.83(19) ? Cs1 O241 C241 . . . 127.2(2) ? Cs1 O241 H241 . . . 113.10(18) ? C241 O241 H241 . . . 119.7(3) ? O241 C241 C242 . . . 119.6(3) ? O241 C241 C246 . . . 122.1(3) ? C242 C241 C246 . . . 118.4(4) ? S21 C242 C241 . . . 121.1(3) ? S21 C242 C243 . . . 119.0(3) ? C241 C242 C243 . . . 119.9(4) ? C242 C243 C244 . . . 122.5(4) ? C242 C243 H243 . . . 118.8(4) ? C244 C243 H243 . . . 118.7(4) ? C243 C244 C2441 . . . 122.3(4) ? C243 C244 C245 . . . 116.4(4) ? C2441 C244 C245 . . . 121.4(4) ? C244 C2441 C2442 . . . 109.0(4) ? C244 C2441 C2443 . . . 111.8(4) ? C244 C2441 C2444 . . . 110.2(4) ? C2442 C2441 C2443 . . . 108.9(4) ? C2442 C2441 C2444 . . . 107.7(4) ? C2443 C2441 C2444 . . . 109.1(4) ? C2441 C2442 H2442a . . . 112.1(5) ? C2441 C2442 H2442b . . . 110.4(5) ? C2441 C2442 H2442c . . . 110.5(5) ? H2442a C2442 H2442b . . . 108.5(6) ? H2442a C2442 H2442c . . . 108.6(6) ? H2442b C2442 H2442c . . . 106.5(6) ? C2441 C2443 H2443a . . . 110.5(5) ? C2441 C2443 H2443b . . . 111.2(5) ? C2441 C2443 H2443c . . . 110.7(5) ? H2443a C2443 H2443b . . . 108.1(6) ? H2443a C2443 H2443c . . . 107.6(5) ? H2443b C2443 H2443c . . . 108.7(6) ? C2441 C2444 H2444a . . . 110.7(5) ? C2441 C2444 H2444b . . . 110.8(5) ? C2441 C2444 H2444c . . . 110.1(5) ? H2444a C2444 H2444b . . . 108.8(6) ? H2444a C2444 H2444c . . . 108.0(5) ? H2444b C2444 H2444c . . . 108.4(5) ? C244 C245 C246 . . . 122.8(4) ? C244 C245 H245 . . . 118.5(4) ? C246 C245 H245 . . . 118.6(4) ? C241 C246 C245 . . . 120.0(4) ? C241 C246 S24 . . . 120.0(3) ? C245 C246 S24 . . . 119.8(3) ? C232 S24 C246 . . . 104.50(18) ? O10' O10 C10 . . . 65.0(9) ? O10 O10' C10 . . . 53.4(9) ? O10 C10 O10' . . . 61.6(9) ? O10 C10 N10 . . . 121.5(11) ? O10 C10 H10 . . . 120.2(11) ? O10 C10 H10' . . . 87.9(10) ? O10' C10 N10 . . . 107.7(11) ? O10' C10 H10 . . . 105.5(13) ? O10' C10 H10' . . . 127.6(12) ? N10 C10 H10 . . . 118.0(8) ? N10 C10 H10' . . . 124.6(10) ? H10 C10 H10' . . . 52.4(6) ? C10 N10 C101 . . . 118.5(6) ? C10 N10 C102 . . . 122.9(8) ? C101 N10 C102 . . . 118.1(7) ? N10 C101 H101a . . . 109.7(6) ? N10 C101 H101b . . . 110.2(5) ? N10 C101 H101c . . . 110.9(5) ? H101a C101 H101b . . . 107.6(6) ? H101a C101 H101c . . . 108.8(6) ? H101b C101 H101c . . . 109.7(6) ? N10 C102 H102a . . . 111.1(11) ? N10 C102 H102b . . . 106.0(11) ? N10 C102 H102c . . . 114.1(12) ? H102a C102 H102b . . . 104.2(12) ? H102a C102 H102c . . . 114.4(15) ? H102b C102 H102c . . . 106.1(12) ? O20 C20 N20 . . . 124.7(7) ? O20 C20 H20 . . . 116.8(7) ? N20 C20 H20 . . . 118.2(6) ? C20 N20 C201 . . . 118.4(5) ? C20 N20 C202 . . . 123.7(6) ? C201 N20 C202 . . . 117.6(5) ? N20 C201 H201a . . . 111.3(5) ? N20 C201 H201b . . . 110.7(5) ? N20 C201 H201c . . . 110.9(5) ? H201a C201 H201b . . . 108.2(5) ? H201a C201 H201c . . . 108.2(6) ? H201b C201 H201c . . . 107.4(5) ? N20 C202 H202a . . . 109.7(7) ? N20 C202 H202b . . . 111.7(7) ? N20 C202 H202c . . . 111.5(8) ? H202a C202 H202b . . . 107.7(9) ? H202a C202 H202c . . . 107.0(7) ? H202b C202 H202c . . . 109.2(8) ? Cs1 O30 C30 . . . 108.3(5) ? Cs1 O30 Cs1 . . 2 99.83(19) ? Cs1 O30 C30 . . 2 134.8(6) ? C30 O30 Cs1 . . 2 134.8(6) ? C30 O30 C30 . . 2 75.3(8) ? Cs1 O30 C30 2 . 2 108.3(5) ? O30 C30 N30 . . . 106.7(7) ? O30 C30 H30 . . . 137.9(12) ? O30 C30 C30 . . 2 52.3(6) ? O30 C30 C302 . . 2 152.6(11) ? O30 C30 H302b . . 2 158.8(16) ? N30 C30 H30 . . . 115.2(11) ? N30 C30 C30 . . 2 54.3(6) ? N30 C30 C302 . . 2 48.0(6) ? N30 C30 H302b . . 2 88.5(12) ? H30 C30 C30 . . 2 168.8(13) ? H30 C30 C302 . . 2 67.6(8) ? H30 C30 H302b . . 2 28.5(5) ? C30 C30 C302 2 . 2 101.5(10) ? C30 C30 H302b 2 . 2 140.3(15) ? C302 C30 H302b 2 . 2 40.6(9) ? C30 N30 C301 . . . 101.7(6) ? C30 N30 C302 . . . 135.2(11) ? C30 N30 C30 . . 2 71.3(7) ? C30 N30 C301 . . 2 165.8(7) ? C30 N30 C302 . . 2 65.4(10) ? C301 N30 C302 . . . 123.0(11) ? C301 N30 C30 . . 2 165.7(7) ? C301 N30 C301 . . 2 87.6(7) ? C301 N30 C302 . . 2 36.3(10) ? C302 N30 C30 . . 2 65.4(10) ? C302 N30 C301 . . 2 36.3(10) ? C302 N30 C302 . . 2 159.2(14) ? C30 N30 C301 2 . 2 101.8(6) ? C30 N30 C302 2 . 2 135.2(11) ? C301 N30 C302 2 . 2 123.0(11) ? N30 C301 H301a . . . 98.7(8) ? N30 C301 H301b . . . 106.6(9) ? N30 C301 H301c . . . 109.8(10) ? N30 C301 C302 . . 2 44.6(8) ? N30 C301 H302a . . 2 67.0(6) ? N30 C301 H302c . . 2 69.7(7) ? H301a C301 H301b . . . 106.4(11) ? H301a C301 H301c . . . 106.8(11) ? H301a C301 C302 . . 2 54.1(9) ? H301a C301 H302a . . 2 65.6(7) ? H301a C301 H302c . . 2 60.0(7) ? H301b C301 H301c . . . 125.3(13) ? H301b C301 C302 . . 2 117.9(14) ? H301b C301 H302a . . 2 167.7(14) ? H301b C301 H302c . . 2 66.7(8) ? H301c C301 C302 . . 2 116.7(14) ? H301c C301 H302a . . 2 66.9(8) ? H301c C301 H302c . . 2 165.8(14) ? C302 C301 H302a 2 . 2 50.0(9) ? C302 C301 H302c 2 . 2 52.5(10) ? H302a C301 H302c 2 . 2 101.0(10) ? N30 C302 H302a . . . 99.8(11) ? N30 C302 H302b . . . 92.2(12) ? N30 C302 H302c . . . 102.1(11) ? N30 C302 C30 . . 2 66.6(9) ? N30 C302 C301 . . 2 99.0(13) ? N30 C302 H30 . . 2 107.1(13) ? N30 C302 H301a . . 2 165.1(18) ? H302a C302 H302b . . . 111.4(14) ? H302a C302 H302c . . . 129(2) ? H302a C302 C30 . . 2 112.2(14) ? H302a C302 C301 . . 2 70.2(14) ? H302a C302 H30 . . 2 101.4(11) ? H302a C302 H301a . . 2 79.3(11) ? H302b C302 H302c . . . 112.6(15) ? H302b C302 C30 . . 2 25.7(6) ? H302b C302 C301 . . 2 168.2(15) ? H302b C302 H30 . . 2 16.3(3) ? H302b C302 H301a . . 2 102.0(12) ? H302c C302 C30 . . 2 118.2(15) ? H302c C302 C301 . . 2 61.8(13) ? H302c C302 H30 . . 2 114.5(13) ? H302c C302 H301a . . 2 68.5(10) ? C30 C302 C301 2 . 2 165.6(14) ? C30 C302 H30 2 . 2 40.7(7) ? C30 C302 H301a 2 . 2 127.7(14) ? C301 C302 H30 2 . 2 153.7(13) ? C301 C302 H301a 2 . 2 66.5(13) ? H30 C302 H301a 2 . 2 87.6(10) ? Cs1 O40 C40 . . . 151.5(8) ? Cs1 O40 Cs1 . . 2 93.2(2) ? Cs1 O40 Cs2 . . 2 95.0(2) ? Cs1 O40 O40 . . 2 69.3(6) ? Cs1 O40 O02 . . 2 153.2(5) ? C40 O40 Cs1 . . 2 102.1(7) ? C40 O40 Cs2 . . 2 58.2(6) ? C40 O40 O40 . . 2 133.3(10) ? C40 O40 O02 . . 2 21.7(6) ? Cs1 O40 Cs2 2 . 2 104.4(2) ? Cs1 O40 O40 2 . 2 90.9(7) ? Cs1 O40 O02 2 . 2 80.5(4) ? Cs2 O40 O40 2 . 2 158.9(8) ? Cs2 O40 O02 2 . 2 62.1(3) ? O40 O40 O02 2 . 2 136.3(9) ? O40 C40 N40 . . . 118.7(10) ? O40 C40 H40 . . . 118.9(11) ? O40 C40 Cs2 . . 2 99.8(7) ? O40 C40 O02 . . 2 124.6(12) ? N40 C40 H40 . . . 122.1(9) ? N40 C40 Cs2 . . 2 19.0(4) ? N40 C40 O02 . . 2 75.8(9) ? H40 C40 Cs2 . . 2 140.6(8) ? H40 C40 O02 . . 2 76.8(11) ? Cs2 C40 O02 2 . 2 87.6(9) ? C40 N40 C401 . . . 117.5(9) ? C40 N40 C402 . . . 102.2(10) ? C40 N40 Cs2 . . 2 145.8(7) ? C40 N40 O02 . . 2 35.7(6) ? C401 N40 C402 . . . 140.1(11) ? C401 N40 Cs2 . . 2 95.9(7) ? C401 N40 O02 . . 2 99.5(8) ? C402 N40 Cs2 . . 2 45.6(8) ? C402 N40 O02 . . 2 111.6(10) ? Cs2 N40 O02 2 . 2 150.4(6) ? N40 C401 H401a . . . 104.1(11) ? N40 C401 H401b . . . 105.8(10) ? N40 C401 H401c . . . 110.1(11) ? N40 C401 Cs2 . . 2 46.6(5) ? H401a C401 H401b . . . 110.0(13) ? H401a C401 H401c . . . 114.3(12) ? H401a C401 Cs2 . . 2 64.8(7) ? H401b C401 H401c . . . 111.9(14) ? H401b C401 Cs2 . . 2 141.6(9) ? H401c C401 Cs2 . . 2 103.9(9) ? N40 C402 H402a . . . 109.9(15) ? N40 C402 H402b . . . 98.9(14) ? N40 C402 H402c . . . 114.5(17) ? N40 C402 Cs2 . . 2 81.0(11) ? H402a C402 H402b . . . 109.9(17) ? H402a C402 H402c . . . 107.8(18) ? H402a C402 Cs2 . . 2 165(2) ? H402b C402 H402c . . . 115.5(18) ? H402b C402 Cs2 . . 2 56.7(9) ? H402c C402 Cs2 . . 2 75.5(12) ? C50 O50 O50 . . '2 455' 87.9(12) ? O50 C50 N50 . . . 118.6(18) ? O50 C50 C502 . . . 138.5(19) ? O50 C50 H50 . . . 101.4(17) ? O50 C50 C50 . . '2 455' 92.1(15) ? O50 C50 N50 . . '2 455' 112.9(15) ? O50 C50 C502 . . '2 455' 145(2) ? N50 C50 C502 . . . 30.5(16) ? N50 C50 H50 . . . 140(2) ? N50 C50 C50 . . '2 455' 75.7(17) ? N50 C50 N50 . . '2 455' 105.2(17) ? N50 C50 C502 . . '2 455' 91.4(18) ? C502 C50 H50 . . . 116(2) ? C502 C50 C50 . . '2 455' 60.1(18) ? C502 C50 N50 . . '2 455' 75.2(17) ? C502 C50 C502 . . '2 455' 63.4(17) ? H50 C50 C50 . . '2 455' 110(2) ? H50 C50 N50 . . '2 455' 60.3(13) ? H50 C50 C502 . . '2 455' 53.6(15) ? C50 C50 N50 '2 455' . '2 455' 51.7(14) ? C50 C50 C502 '2 455' . '2 455' 78(2) ? N50 C50 C502 '2 455' . '2 455' 36.5(18) ? C50 N50 C501 . . . 130(2) ? C50 N50 C502 . . . 110(3) ? C50 N50 C50 . . '2 455' 52.6(14) ? C50 N50 H50 . . '2 455' 85.6(14) ? C501 N50 C502 . . . 120(3) ? C501 N50 C50 . . '2 455' 144(2) ? C501 N50 H50 . . '2 455' 118.5(17) ? C502 N50 C50 . . '2 455' 77(3) ? C502 N50 H50 . . '2 455' 67(3) ? C50 N50 H50 '2 455' . '2 455' 34.0(9) ? N50 C501 C502 . . . 28.0(16) ? N50 C501 H501a . . . 114.1(19) ? N50 C501 H501b . . . 106.2(17) ? N50 C501 H501c . . . 113.0(17) ? C502 C501 H501a . . . 90.4(15) ? C502 C501 H501b . . . 129.9(19) ? C502 C501 H501c . . . 116.6(18) ? H501a C501 H501b . . . 106.3(15) ? H501a C501 H501c . . . 117.9(18) ? H501b C501 H501c . . . 96.8(15) ? C50 C502 N50 . . . 39.5(18) ? C50 C502 C501 . . . 71.8(18) ? C50 C502 H502a . . . 97(3) ? C50 C502 H502b . . . 112(3) ? C50 C502 H502c . . . 152(4) ? C50 C502 C50 . . '2 455' 42.0(13) ? C50 C502 C502 . . '2 455' 52.7(18) ? C50 C502 H50 . . '2 455' 65.1(18) ? N50 C502 C501 . . . 32.5(18) ? N50 C502 H502a . . . 135(4) ? N50 C502 H502b . . . 113(4) ? N50 C502 H502c . . . 118(4) ? N50 C502 C50 . . '2 455' 67(3) ? N50 C502 C502 . . '2 455' 89(3) ? N50 C502 H50 . . '2 455' 69(3) ? C501 C502 H502a . . . 165(4) ? C501 C502 H502b . . . 102(3) ? C501 C502 H502c . . . 89(2) ? C501 C502 C50 . . '2 455' 94(2) ? C501 C502 C502 . . '2 455' 118(3) ? C501 C502 H50 . . '2 455' 83(2) ? H502a C502 H502b . . . 90(4) ? H502a C502 H502c . . . 98(4) ? H502a C502 C50 . . '2 455' 72(3) ? H502a C502 C502 . . '2 455' 57(2) ? H502a C502 H50 . . '2 455' 84(3) ? H502b C502 H502c . . . 91(3) ? H502b C502 C50 . . '2 455' 142(3) ? H502b C502 C502 . . '2 455' 78(2) ? H502b C502 H50 . . '2 455' 173(3) ? H502c C502 C50 . . '2 455' 123(3) ? H502c C502 C502 . . '2 455' 152(4) ? H502c C502 H50 . . '2 455' 93(3) ? C50 C502 C502 '2 455' . '2 455' 64(2) ? C50 C502 H50 '2 455' . '2 455' 31.8(12) ? C502 C502 H50 '2 455' . '2 455' 95(2) ? Cs1 O01 Cs2 . . . 97.7(2) ? Cs1 O01 Cs1 . . 2 82.66(15) ? Cs2 O01 Cs1 . . 2 97.1(2) ? Cs1 O02 Cs2 . . . 106.9(2) ? Cs1 O02 O40 . . 2 64.9(3) ? Cs1 O02 C40 . . 2 98.5(9) ? Cs1 O02 N40 . . 2 121.4(5) ? Cs1 O02 H40 . . 2 112.0(5) ? Cs2 O02 O40 . . 2 83.9(4) ? Cs2 O02 C40 . . 2 75.9(9) ? Cs2 O02 N40 . . 2 16.1(3) ? Cs2 O02 H40 . . 2 120.1(5) ? O40 O02 C40 2 . 2 33.7(8) ? O40 O02 N40 2 . 2 85.2(6) ? O40 O02 H40 2 . 2 74.0(5) ? C40 O02 N40 2 . 2 68.5(10) ? C40 O02 H40 2 . 2 55.1(8) ? N40 O02 H40 2 . 2 105.4(7) ? C1242 H1242a C1242' . . . 44.8(12) ? C1242 H1242a H1242'a . . . 89.0(11) ? C1242' H1242a H1242'a . . . 44.3(4) ? C1242 H1242b C1242' . . . 66.6(13) ? C1242 H1242b H1242'c . . . 71.0(10) ? C1242' H1242b H1242'c . . . 137.5(8) ? C1242 H1242'a C1242' . . . 45.8(10) ? C1242 H1242'a H1242a . . . 45.7(7) ? C1242' H1242'a H1242a . . . 91.4(6) ? C1242 H1242'c C1242' . . . 62.3(13) ? C1242 H1242'c H1242b . . . 94.6(11) ? C1242' H1242'c H1242b . . . 32.5(6) ? C1243 H1243a C1243' . . . 47.8(11) ? C1243 H1243a H1243'a . . . 97.0(8) ? C1243' H1243a H1243'a . . . 49.7(8) ? C1243 H1243b C1243' . . . 54.3(12) ? C1243 H1243b H1243'c . . . 28.8(6) ? C1243' H1243b H1243'c . . . 74.0(9) ? C1243 H1243'a C1243' . . . 40.4(12) ? C1243 H1243'a H1243a . . . 42.6(4) ? C1243' H1243'a H1243a . . . 82.6(10) ? C1243 H1243'c C1243' . . . 63.3(15) ? C1243 H1243'c H1243b . . . 133.3(10) ? C1243' H1243'c H1243b . . . 82.9(9) ? C1244 H1244a C1244' . . . 30.4(12) ? C1244 H1244a H1244'a . . . 94.2(9) ? C1244' H1244a H1244'a . . . 65.6(9) ? C1244 H1244b H1244'b . . . 28.9(8) ? C1244 H1244c C1244' . . . 30.7(12) ? C1244 H1244c H1244'b . . . 30.2(8) ? C1244 H1244c H1244'c . . . 95.7(8) ? C1244' H1244c H1244'b . . . 60.8(9) ? C1244' H1244c H1244'c . . . 65.0(9) ? H1244'b H1244c H1244'c . . . 125.774(3) ? C1244 H1244'a C1244' . . . 26.4(11) ? C1244 H1244'a H1244a . . . 50.6(6) ? C1244' H1244'a H1244a . . . 75.3(10) ? C1244 H1244'b C1244' . . . 26.6(18) ? C1244 H1244'b H1244b . . . 112.0(15) ? C1244 H1244'b H1244c . . . 85.7(15) ? C1244' H1244'b H1244b . . . 136.0(9) ? C1244' H1244'b H1244c . . . 59.4(9) ? H1244b H1244'b H1244c . . . 145.347(3) ? C1244 H1244'c C1244' . . . 15.5(12) ? C1244 H1244'c H1244c . . . 48.7(6) ? C1244' H1244'c H1244c . . . 64.1(11) ? O231 H241 O241 . . . 163.19(18) ? C10 H10 H10' . . . 64.9(8) ? C10 H10' H10 . . . 62.6(8) ? C30 H30 C302 . . 2 71.7(9) ? C30 H30 H302b . . 2 39.7(8) ? C302 H30 H302b 2 . 2 34.5(5) ? C301 H301a C302 . . 2 59.4(12) ? C301 H301a H302c . . 2 55.1(6) ? C302 H301a H302c 2 . 2 52.4(8) ? C302 H302a C301 . . 2 59.8(13) ? C302 H302b C30 . . 2 113.7(12) ? C302 H302b H30 . . 2 129.2(7) ? C30 H302b H30 2 . 2 111.7(11) ? C302 H302c C301 . . 2 65.8(13) ? C302 H302c H301a . . 2 59.1(8) ? C301 H302c H301a 2 . 2 64.9(7) ? C40 H40 O02 . . 2 48.2(8) ? C401 H401a Cs2 . . 2 90.8(8) ? C401 H401c Cs2 . . 2 56.2(8) ? C402 H402a Cs2 . . 2 8.4(11) ? C402 H402b Cs2 . . 2 69.3(10) ? C402 H402c Cs2 . . 2 62.7(11) ? C50 H50 N50 . . '2 455' 85.7(15) ? C50 H50 C502 . . '2 455' 94.6(18) ? N50 H50 C502 '2 455' . '2 455' 44(2) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag #<< enter YES for value to be published ? ? ? ? ? ? ? ? ? ? ? #-------------------------------------------------------------------------- # Special items requested by author for inclusion in paper #-------------------------------------------------------------------------- loop_ _publ_manuscript_incl_extra_item _publ_manuscript_incl_extra_defn ? ? #-------------------------------------------------------------------------- # Items which are non-mandatory for Acta C submissions #-------------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cs1 Cs2 5.1227(8) . . ? Cs1 C111 3.785(4) . . ? Cs1 C112 4.134(4) . . ? Cs1 O121 4.188(3) . . ? Cs1 S12 3.7334(11) . . ? Cs1 S14 4.0163(12) . 8 ? Cs1 C211 4.268(4) . . ? Cs1 C241 4.049(4) . . ? Cs1 C242 4.258(4) . . ? Cs1 C30 3.681(14) . . ? Cs1 C30 4.095(13) . 2 ? Cs1 C40 3.570(11) . 2 ? Cs1 N40 4.263(7) . 2 ? Cs1 C402 3.975(18) . . ? Cs1 C402 4.004(19) . 2 ? Cs1 H121 3.6934(4) . . ? Cs1 H211 3.6783(4) . . ? Cs1 H241 3.6190(4) . . ? Cs1 H30 3.8761(5) . . ? Cs1 H302b 3.9391(5) . 2 ? Cs1 H40 3.9040(6) . 2 ? Cs1 H402a 3.1289(4) . 2 ? Cs1 H402a 3.3772(4) . . ? Cs1 H402c 3.6199(4) . . ? Cs2 C121 4.175(4) . 2 ? Cs2 C131 4.293(4) . 2 ? Cs2 S13 3.7922(15) . 2 ? Cs2 C1442 3.538(5) . 7 ? Cs2 C221 4.130(4) . . ? Cs2 O231 3.837(3) . . ? Cs2 S23 4.2767(13) . . ? Cs2 C2442 3.814(6) . '7 554' ? Cs2 H121 3.7294(7) . 2 ? Cs2 H131 3.3755(8) . 2 ? Cs2 H1442a 3.4286(7) . 7 ? Cs2 H1442b 3.2667(8) . 7 ? Cs2 H1442c 3.2834(7) . 7 ? Cs2 H211 3.8871(7) . . ? Cs2 H231 3.4606(7) . . ? Cs2 H2442a 4.0475(7) . '7 554' ? Cs2 H2442b 3.4030(7) . '7 554' ? Cs2 H2442c 3.3691(7) . '7 554' ? Cs2 H40 3.7283(7) . 2 ? Cs2 H401b 3.1170(8) . 2 ? O111 C112 2.395(5) . . ? O111 C116 2.397(5) . . ? O111 S11 3.035(3) . . ? O111 O121 2.598(4) . . ? O111 S12 3.051(3) . . ? O111 O141 2.762(4) . . ? O111 H121 1.661(3) . . ? O111 H141 1.797(3) . . ? C111 C113 2.416(5) . . ? C111 C114 2.854(5) . . ? C111 C115 2.433(5) . . ? C111 S11 2.773(4) . . ? C111 S12 2.779(4) . . ? C111 H121 2.403(4) . . ? C111 H141 2.629(4) . . ? C112 C114 2.436(5) . . ? C112 C115 2.753(5) . . ? C112 C116 2.397(5) . . ? C112 C126 2.756(5) . . ? C112 H113 2.033(4) . . ? C113 C1141 2.540(6) . . ? C113 C1142 2.995(6) . . ? C113 C115 2.353(6) . . ? C113 C116 2.749(5) . . ? C113 S12 2.731(4) . . ? C114 C1142 2.509(6) . . ? C114 C1143 2.534(6) . . ? C114 C1144 2.476(6) . . ? C114 C116 2.440(5) . . ? C114 H113 2.037(4) . . ? C114 H1142c 2.700(4) . . ? C114 H1144b 2.664(4) . . ? C114 H1144c 2.663(4) . . ? C114 H115 2.035(4) . . ? C1141 C115 2.561(6) . . ? C1141 H113 2.676(4) . . ? C1141 H1142a 2.066(4) . . ? C1141 H1142b 2.063(4) . . ? C1141 H1142c 2.067(4) . . ? C1141 H1143a 2.074(4) . . ? C1141 H1143b 2.075(4) . . ? C1141 H1143c 2.074(4) . . ? C1141 H1144a 2.069(4) . . ? C1141 H1144b 2.069(4) . . ? C1141 H1144c 2.067(4) . . ? C1142 C1143 2.478(7) . . ? C1142 C1144 2.493(7) . . ? C1142 H1143a 2.657(5) . . ? C1142 H1143b 2.691(5) . . ? C1142 H1144a 2.683(5) . . ? C1142 H1144c 2.687(5) . . ? C1143 C1144 2.491(6) . . ? C1143 C115 2.877(6) . . ? C1143 H1142a 2.639(5) . . ? C1143 H1142c 2.683(5) . . ? C1143 H1144a 2.657(5) . . ? C1143 H1144b 2.682(5) . . ? C1143 H115 2.487(5) . . ? C1144 H1142b 2.678(5) . . ? C1144 H1143a 2.690(5) . . ? C1144 H1143c 2.674(5) . . ? C115 S11 2.745(4) . . ? C116 C142 2.746(5) . . ? C116 H115 2.042(4) . . ? S11 O141 3.027(3) . . ? S11 C141 2.770(4) . . ? S11 C143 2.746(4) . . ? O121 C122 2.375(5) . . ? O121 C126 2.386(5) . . ? O121 S12 3.031(3) . . ? O121 O131 2.775(5) . . ? O121 S13 2.994(3) . . ? O121 H402c 2.501(3) . . ? C121 C123 2.422(6) . . ? C121 C124 2.852(6) . . ? C121 C125 2.427(6) . . ? C121 S12 2.761(4) . . ? C121 S13 2.765(4) . . ? C121 H121 1.884(4) . . ? C122 C124 2.437(6) . . ? C122 C125 2.761(6) . . ? C122 C126 2.396(5) . . ? C122 C136 2.809(6) . . ? C122 H123 2.029(4) . . ? C123 C1241 2.561(7) . . ? C123 C1244 2.973(12) . . ? C123 C1244' 2.894(13) . . ? C123 C125 2.372(6) . . ? C123 C126 2.755(6) . . ? C123 S13 2.740(4) . . ? C123 H1244c 2.677(4) . . ? C124 C1242 2.441(17) . . ? C124 C1243 2.507(11) . . ? C124 C1244 2.502(12) . . ? C124 C1242' 2.531(11) . . ? C124 C1243' 2.556(15) . . ? C124 C1244' 2.478(13) . . ? C124 C126 2.440(6) . . ? C124 H123 2.039(4) . . ? C124 H1242b 2.660(4) . . ? C124 H1242c 2.655(5) . . ? C124 H1242'c 2.692(5) . . ? C124 H1243b 2.676(4) . . ? C124 H1243c 2.697(4) . . ? C124 H1244b 2.672(4) . . ? C124 H1244'b 2.694(4) . . ? C124 H1244'c 2.699(4) . . ? C124 H125 2.041(4) . . ? C1241 C125 2.564(6) . . ? C1241 H123 2.699(5) . . ? C1241 H1242a 2.050(6) . . ? C1241 H1242b 2.035(6) . . ? C1241 H1242c 2.039(6) . . ? C1241 H1242'a 2.110(5) . . ? C1241 H1242'b 2.096(5) . . ? C1241 H1242'c 2.099(6) . . ? C1241 H1243a 2.117(5) . . ? C1241 H1243b 2.107(5) . . ? C1241 H1243c 2.105(5) . . ? C1241 H1243'a 2.033(5) . . ? C1241 H1243'b 2.022(6) . . ? C1241 H1243'c 2.024(5) . . ? C1241 H1244a 2.162(5) . . ? C1241 H1244b 2.151(6) . . ? C1241 H1244c 2.148(6) . . ? C1241 H1244'a 1.995(5) . . ? C1241 H1244'b 1.983(6) . . ? C1241 H1244'c 1.980(5) . . ? C1242 C1243 2.42(2) . . ? C1242 C1244 2.74(2) . . ? C1242 C1244' 2.43(2) . . ? C1242 H1242'b 1.87(2) . . ? C1242 H1243a 2.651(18) . . ? C1242 H1243b 2.63(2) . . ? C1242 H1243'a 2.031(17) . . ? C1242 H1243'b 1.72(2) . . ? C1242 H1243'c 2.67(2) . . ? C1242 H1244'a 2.606(16) . . ? C1242 H1244'c 2.679(18) . . ? C1243 C1244 2.173(19) . . ? C1243 C1242' 2.937(15) . . ? C1243 C1244' 2.375(19) . . ? C1243 C125 2.922(10) . . ? C1243 H1242a 2.666(12) . . ? C1243 H1242c 2.614(13) . . ? C1243 H1243'b 1.744(13) . . ? C1243 H1244a 2.472(11) . . ? C1243 H1244b 2.323(13) . . ? C1243 H1244'a 2.551(11) . . ? C1243 H1244'b 2.508(12) . . ? C1243 H125 2.621(10) . . ? C1244 C1242' 2.472(18) . . ? C1244 C1243' 2.56(2) . . ? C1244 H1242'a 2.672(15) . . ? C1244 H1242'b 2.567(14) . . ? C1244 H1243a 2.424(14) . . ? C1244 H1243c 2.185(14) . . ? C1242' C1243' 2.462(17) . . ? C1242' C1244' 2.02(2) . . ? C1242' H1242c 1.869(11) . . ? C1242' H1243'a 2.661(11) . . ? C1242' H1243'b 2.647(11) . . ? C1242' H1244c 2.618(11) . . ? C1242' H1244'a 2.257(11) . . ? C1242' H1244'c 1.959(11) . . ? C1243' C1244' 2.58(2) . . ? C1243' C125 2.921(14) . . ? C1243' H1242a 1.958(14) . . ? C1243' H1242b 2.697(14) . . ? C1243' H1242c 1.791(16) . . ? C1243' H1242'a 2.584(14) . . ? C1243' H1242'c 2.643(14) . . ? C1243' H1243c 1.877(18) . . ? C1243' H1244'a 2.676(15) . . ? C1243' H125 2.535(13) . . ? C1244' H123 2.567(13) . . ? C1244' H1242a 2.647(18) . . ? C1244' H1242'a 2.228(18) . . ? C1244' H1242'b 2.063(16) . . ? C1244' H1243a 2.592(15) . . ? C1244' H1243c 2.567(14) . . ? C1244' H1244b 1.516(16) . . ? C125 S12 2.736(4) . . ? C125 H1243b 2.622(4) . . ? C126 H121 2.509(4) . . ? C126 H125 2.047(4) . . ? S12 H113 2.7947(10) . . ? S12 H121 2.6749(10) . . ? O131 C132 2.379(5) . . ? O131 C136 2.366(6) . . ? O131 S13 3.009(4) . . ? O131 O141 2.646(5) . . ? O131 S14 3.021(4) . . ? O131 H141 2.698(4) . . ? C131 C133 2.419(6) . . ? C131 C134 2.829(6) . . ? C131 C135 2.412(6) . . ? C131 S13 2.776(4) . . ? C131 S14 2.765(4) . . ? C131 H131 2.195(4) . . ? C132 C134 2.434(6) . . ? C132 C135 2.758(6) . . ? C132 C136 2.400(6) . . ? C132 C146 2.791(5) . . ? C132 H133 2.040(4) . . ? C133 C1341 2.542(7) . . ? C133 C135 2.374(6) . . ? C133 C136 2.766(6) . . ? C133 S14 2.740(4) . . ? C133 H1344c 2.670(4) . . ? C134 C1342 2.482(9) . . ? C134 C1343 2.538(7) . . ? C134 C1344 2.494(10) . . ? C134 C136 2.429(6) . . ? C134 H133 2.048(4) . . ? C134 H1344b 2.650(4) . . ? C134 H1344c 2.650(4) . . ? C134 H135 2.039(4) . . ? C1341 C135 2.559(7) . . ? C1341 H133 2.687(5) . . ? C1341 H1342a 2.119(6) . . ? C1341 H1342b 2.118(5) . . ? C1341 H1342c 2.116(6) . . ? C1341 H1343a 2.067(5) . . ? C1341 H1343b 2.064(6) . . ? C1341 H1343c 2.050(5) . . ? C1341 H1344a 2.053(6) . . ? C1341 H1344b 2.036(6) . . ? C1341 H1344c 2.052(6) . . ? C1342 C1343 2.461(9) . . ? C1342 C1344 2.489(14) . . ? C1342 H1343a 2.644(8) . . ? C1342 H1343b 2.648(7) . . ? C1342 H1344a 2.678(9) . . ? C1342 H1344c 2.676(10) . . ? C1343 C1344 2.462(12) . . ? C1343 C135 2.874(7) . . ? C1343 H1342a 2.687(6) . . ? C1343 H1344a 2.645(6) . . ? C1343 H1344b 2.655(7) . . ? C1343 H135 2.485(6) . . ? C1344 H1343a 2.668(10) . . ? C1344 H1343c 2.657(10) . . ? C135 S13 2.738(5) . . ? C136 H135 2.036(4) . . ? O141 C142 2.392(5) . . ? O141 C146 2.397(5) . . ? O141 S14 3.027(3) . . ? O141 H131 1.743(3) . . ? O141 H301b 2.623(3) . '8 554' ? O141 H301c 2.505(3) . '7 554' ? O141 H302a 2.669(3) . '8 554' ? C141 C143 2.419(5) . . ? C141 C144 2.841(6) . . ? C141 C145 2.412(6) . . ? C141 S14 2.777(4) . . ? C141 H141 2.039(4) . . ? C142 C144 2.448(6) . . ? C142 C145 2.760(6) . . ? C142 C146 2.409(5) . . ? C142 H143 2.046(4) . . ? C143 C1441 2.567(6) . . ? C143 C1444 2.875(6) . . ? C143 C145 2.369(6) . . ? C143 C146 2.771(5) . . ? C144 C1442 2.486(6) . . ? C144 C1443 2.511(6) . . ? C144 C1444 2.553(6) . . ? C144 C146 2.444(6) . . ? C144 H143 2.050(4) . . ? C144 H1442b 2.672(4) . . ? C144 H1442c 2.673(4) . . ? C144 H1443b 2.699(4) . . ? C144 H145 2.034(4) . . ? C1441 C145 2.551(6) . . ? C1441 H1442a 2.074(5) . . ? C1441 H1442b 2.066(5) . . ? C1441 H1442c 2.066(4) . . ? C1441 H1443a 2.075(5) . . ? C1441 H1443b 2.067(4) . . ? C1441 H1443c 2.068(5) . . ? C1441 H1444a 2.084(4) . . ? C1441 H1444b 2.078(4) . . ? C1441 H1444c 2.077(4) . . ? C1441 H145 2.688(4) . . ? C1442 C1443 2.491(7) . . ? C1442 C1444 2.498(7) . . ? C1442 H1443a 2.695(5) . . ? C1442 H1443b 2.676(5) . . ? C1442 H1444a 2.690(5) . . ? C1442 H1444c 2.692(5) . . ? C1443 C1444 2.480(7) . . ? C1443 H1442a 2.685(5) . . ? C1443 H1442c 2.678(5) . . ? C1443 H1444a 2.656(5) . . ? C1443 H1444b 2.669(5) . . ? C1444 H143 2.478(5) . . ? C1444 H1442a 2.673(5) . . ? C1444 H1443a 2.650(5) . . ? C1444 H1443c 2.683(5) . . ? C145 S14 2.757(4) . . ? C146 H145 2.034(4) . . ? O211 C212 2.411(4) . . ? O211 C216 2.380(5) . . ? O211 S21 3.030(3) . . ? O211 O221 2.902(4) . . ? O211 S22 3.036(3) . . ? O211 O02 2.976(8) . . ? C211 C213 2.429(5) . . ? C211 C214 2.841(5) . . ? C211 C215 2.414(5) . . ? C211 S21 2.789(4) . . ? C211 S22 2.765(4) . . ? C211 H211 1.830(4) . . ? C212 C214 2.433(5) . . ? C212 C215 2.757(5) . . ? C212 C216 2.402(5) . . ? C212 C226 2.736(5) . . ? C212 H211 2.420(4) . . ? C212 H213 2.041(4) . . ? C213 C2141 2.536(6) . . ? C213 C215 2.369(6) . . ? C213 C216 2.769(5) . . ? C213 S22 2.752(4) . . ? C214 C2142 2.516(6) . . ? C214 C2143 2.485(6) . . ? C214 C2144 2.535(6) . . ? C214 C216 2.445(5) . . ? C214 H213 2.037(4) . . ? C214 H2143b 2.663(4) . . ? C214 H2143c 2.659(4) . . ? C214 H215 2.041(4) . . ? C2141 C215 2.580(6) . . ? C2141 H213 2.680(4) . . ? C2141 H2142a 2.070(4) . . ? C2141 H2142b 2.064(4) . . ? C2141 H2142c 2.067(4) . . ? C2141 H2143a 2.064(4) . . ? C2141 H2143b 2.063(4) . . ? C2141 H2143c 2.057(4) . . ? C2141 H2144a 2.067(4) . . ? C2141 H2144b 2.064(4) . . ? C2141 H2144c 2.067(4) . . ? C2142 C2143 2.505(7) . . ? C2142 C2144 2.484(7) . . ? C2142 H2143a 2.689(5) . . ? C2142 H2143c 2.680(5) . . ? C2142 H2144a 2.668(5) . . ? C2142 H2144b 2.691(5) . . ? C2143 C2144 2.474(7) . . ? C2143 H2142b 2.687(5) . . ? C2143 H2144a 2.668(5) . . ? C2143 H2144c 2.651(5) . . ? C2144 C215 2.875(6) . . ? C2144 H2142a 2.650(5) . . ? C2144 H2142c 2.686(5) . . ? C2144 H2143a 2.653(5) . . ? C2144 H2143b 2.675(5) . . ? C2144 H215 2.485(4) . . ? C215 S21 2.741(4) . . ? C216 C242 2.739(5) . . ? C216 H215 2.035(4) . . ? S21 O241 3.011(3) . . ? S21 C241 2.783(4) . . ? S21 C243 2.745(4) . . ? O221 C222 2.415(5) . . ? O221 C226 2.372(5) . . ? O221 S22 2.966(3) . . ? O221 O231 2.488(4) . . ? O221 S23 3.062(3) . . ? O221 H211 2.195(3) . . ? O221 H231 1.700(3) . . ? O221 H402b 2.585(3) . 2 ? C221 C223 2.432(5) . . ? C221 C224 2.851(5) . . ? C221 C225 2.424(5) . . ? C221 S22 2.749(4) . . ? C221 S23 2.768(4) . . ? C221 H231 2.568(4) . . ? C222 C224 2.446(6) . . ? C222 C225 2.767(6) . . ? C222 C226 2.398(6) . . ? C222 C236 2.836(6) . . ? C222 H223 2.046(4) . . ? C223 C2241 2.566(6) . . ? C223 C2243 2.862(8) . . ? C223 C225 2.370(6) . . ? C223 C226 2.757(6) . . ? C223 S23 2.750(4) . . ? C224 C2242 2.503(8) . . ? C224 C2243 2.514(8) . . ? C224 C2244 2.486(7) . . ? C224 C226 2.439(6) . . ? C224 H223 2.029(4) . . ? C224 H2242b 2.691(4) . . ? C224 H2242c 2.692(4) . . ? C224 H2244b 2.672(4) . . ? C224 H2244c 2.668(4) . . ? C224 H225 2.035(4) . . ? C2241 C225 2.553(6) . . ? C2241 H2242a 2.071(4) . . ? C2241 H2242b 2.067(5) . . ? C2241 H2242c 2.071(5) . . ? C2241 H2243a 2.042(4) . . ? C2241 H2243b 2.040(4) . . ? C2241 H2243c 2.037(4) . . ? C2241 H2244a 2.050(4) . . ? C2241 H2244b 2.050(4) . . ? C2241 H2244c 2.049(4) . . ? C2241 H225 2.683(4) . . ? C2242 C2243 2.417(12) . . ? C2242 C2244 2.430(11) . . ? C2242 H2243a 2.627(7) . . ? C2242 H2243c 2.630(8) . . ? C2242 H2244a 2.634(7) . . ? C2242 H2244b 2.612(8) . . ? C2243 C2244 2.479(10) . . ? C2243 H223 2.472(7) . . ? C2243 H2242a 2.597(10) . . ? C2243 H2242b 2.614(10) . . ? C2243 H2244a 2.650(7) . . ? C2244 H2242a 2.638(8) . . ? C2244 H2242c 2.623(8) . . ? C2244 H2243a 2.647(7) . . ? C2244 H2243b 2.691(7) . . ? C225 S22 2.746(4) . . ? C226 H225 2.044(4) . . ? S22 H211 2.5242(10) . . ? O231 C232 2.380(5) . . ? O231 C236 2.395(5) . . ? O231 S23 3.063(3) . . ? O231 O241 2.595(4) . . ? O231 S24 3.034(3) . . ? C231 C233 2.439(6) . . ? C231 C234 2.875(6) . . ? C231 C235 2.444(6) . . ? C231 S23 2.778(4) . . ? C231 S24 2.778(4) . . ? C231 H231 1.774(4) . . ? C231 H241 2.639(4) . . ? C232 C234 2.448(6) . . ? C232 C235 2.759(6) . . ? C232 C236 2.396(6) . . ? C232 C246 2.817(5) . . ? C232 H233 2.043(4) . . ? C233 C2341 2.549(6) . . ? C233 C235 2.368(6) . . ? C233 C236 2.761(6) . . ? C233 S24 2.720(4) . . ? C234 C2342 2.498(7) . . ? C234 C2343 2.511(7) . . ? C234 C2344 2.538(7) . . ? C234 C236 2.443(6) . . ? C234 H233 2.052(4) . . ? C234 H2342b 2.696(4) . . ? C234 H2342c 2.697(4) . . ? C234 H235 2.035(4) . . ? C2341 C235 2.575(6) . . ? C2341 H233 2.684(4) . . ? C2341 H2342a 2.087(5) . . ? C2341 H2342b 2.090(4) . . ? C2341 H2342c 2.085(5) . . ? C2341 H2343a 2.067(4) . . ? C2341 H2343b 2.065(5) . . ? C2341 H2343c 2.071(5) . . ? C2341 H2344a 2.065(4) . . ? C2341 H2344b 2.062(5) . . ? C2341 H2344c 2.062(4) . . ? C2342 C2343 2.482(8) . . ? C2342 C2344 2.490(8) . . ? C2342 H2343a 2.676(6) . . ? C2342 H2343c 2.674(6) . . ? C2342 H2344a 2.668(6) . . ? C2342 H2344b 2.672(6) . . ? C2343 C2344 2.453(8) . . ? C2343 H2342a 2.676(6) . . ? C2343 H2342b 2.691(6) . . ? C2343 H2344a 2.633(6) . . ? C2343 H2344c 2.664(6) . . ? C2344 C235 2.894(7) . . ? C2344 H2342a 2.673(5) . . ? C2344 H2343a 2.626(5) . . ? C2344 H2343b 2.663(6) . . ? C2344 H235 2.514(5) . . ? C235 S23 2.720(4) . . ? C236 H231 2.419(4) . . ? C236 H235 2.037(4) . . ? S23 H231 2.6467(11) . . ? S23 H235 2.7787(11) . . ? O241 C242 2.375(5) . . ? O241 C246 2.404(5) . . ? O241 S24 3.039(3) . . ? C241 C243 2.418(5) . . ? C241 C244 2.838(6) . . ? C241 C245 2.410(6) . . ? C241 S24 2.763(4) . . ? C241 H241 2.059(4) . . ? C242 C244 2.439(6) . . ? C242 C245 2.758(6) . . ? C242 C246 2.407(5) . . ? C242 H243 2.045(4) . . ? C243 C2441 2.560(6) . . ? C243 C2443 2.856(7) . . ? C243 C245 2.365(6) . . ? C243 C246 2.762(5) . . ? C244 C2442 2.499(7) . . ? C244 C2443 2.539(7) . . ? C244 C2444 2.505(7) . . ? C244 C246 2.437(6) . . ? C244 H243 2.044(4) . . ? C244 H2442b 2.684(4) . . ? C244 H2442c 2.682(4) . . ? C244 H2444b 2.695(4) . . ? C244 H2444c 2.697(4) . . ? C244 H245 2.040(4) . . ? C2441 C245 2.551(6) . . ? C2441 H2442a 2.085(5) . . ? C2441 H2442b 2.083(5) . . ? C2441 H2442c 2.084(5) . . ? C2441 H2443a 2.078(5) . . ? C2441 H2443b 2.076(5) . . ? C2441 H2443c 2.076(5) . . ? C2441 H2444a 2.063(5) . . ? C2441 H2444b 2.062(5) . . ? C2441 H2444c 2.061(5) . . ? C2441 H245 2.691(5) . . ? C2442 C2443 2.499(8) . . ? C2442 C2444 2.472(8) . . ? C2442 H2443a 2.683(6) . . ? C2442 H2443c 2.689(6) . . ? C2442 H2444a 2.667(6) . . ? C2442 H2444b 2.652(6) . . ? C2443 C2444 2.489(8) . . ? C2443 H243 2.453(6) . . ? C2443 H2442a 2.689(6) . . ? C2443 H2444a 2.655(6) . . ? C2443 H2444c 2.694(6) . . ? C2444 H2442a 2.677(6) . . ? C2444 H2442c 2.669(6) . . ? C2444 H2443a 2.669(5) . . ? C245 S24 2.745(4) . . ? C246 H245 2.032(4) . . ? S24 H233 2.7849(11) . . ? O10 N10 2.294(11) . . ? O10 C102 2.791(17) . . ? O10 O03 2.74(2) . . ? O10 H1244b 2.694(13) . . ? O10 H10 2.014(11) . . ? O10 H10' 1.641(11) . . ? O10 H102c 2.578(14) . . ? O10' N10 2.270(15) . . ? O10' C102 2.69(2) . . ? O10' C501 2.83(2) . '2 455' ? O10' H1244b 2.64(2) . . ? O10' H10 2.01(2) . . ? O10' H10' 2.26(2) . . ? O10' H102c 2.32(2) . . ? O10' H501a 2.076(17) . '2 455' ? C10 C101 2.313(10) . . ? C10 C102 2.354(17) . . ? C10 H101b 2.586(10) . . ? C10 H101c 2.560(9) . . ? C10 H102c 2.507(12) . . ? N10 H10 1.925(5) . . ? N10 H10' 2.003(5) . . ? N10 H101a 1.962(4) . . ? N10 H101b 1.960(5) . . ? N10 H101c 1.957(4) . . ? N10 H102a 1.950(5) . . ? N10 H102b 1.949(5) . . ? N10 H102c 1.965(5) . . ? C101 C102 2.414(14) . . ? C101 H10 2.479(6) . . ? C101 H10' 2.617(6) . . ? C101 H102a 2.667(6) . . ? C101 H102b 2.542(6) . . ? C102 H101a 2.427(13) . . ? O20 N20 2.255(7) . . ? O20 C202 2.788(10) . . ? O20 O03 2.813(19) . 3 ? O20 H20 1.914(6) . . ? O20 H202b 2.433(7) . . ? C20 C201 2.362(9) . . ? C20 C202 2.369(10) . . ? C20 H201a 2.428(7) . . ? C20 H202b 2.474(7) . . ? N20 H20 1.970(4) . . ? N20 H201a 2.003(4) . . ? N20 H201b 2.007(4) . . ? N20 H201c 2.004(4) . . ? N20 H202a 1.949(4) . . ? N20 H202b 1.949(4) . . ? N20 H202c 1.956(4) . . ? C201 C202 2.431(10) . . ? C201 H20 2.490(6) . . ? C201 H202a 2.691(6) . . ? C201 H202c 2.624(6) . . ? C202 H201b 2.632(8) . . ? O30 N30 2.248(10) . . ? O30 C302 2.710(18) . 2 ? O30 C302 2.710(18) . . ? O30 O01 2.782(8) . . ? O30 O01 2.782(8) . 2 ? O30 H30 2.193(4) . 2 ? O30 H30 2.193(4) . . ? O30 H302b 2.010(5) . 2 ? O30 H302b 2.010(5) . . ? C30 C301 2.381(18) . . ? C30 C302 2.401(18) . . ? C30 O01 2.916(15) . . ? C30 H30 2.637(10) . 2 ? C30 H301a 2.113(12) . . ? C30 H302a 1.924(13) . 2 ? C30 H302b 2.231(10) . . ? C30 H302c 1.971(13) . 2 ? N30 H30 2.050(3) . . ? N30 H30 2.050(3) . 2 ? N30 H301a 2.064(2) . . ? N30 H301a 2.064(2) . 2 ? N30 H301b 2.069(5) . 2 ? N30 H301b 2.070(5) . . ? N30 H301c 2.110(6) . . ? N30 H301c 2.110(6) . 2 ? N30 H302a 1.561(3) . 2 ? N30 H302a 1.561(3) . . ? N30 H302b 1.568(3) . . ? N30 H302b 1.568(3) . 2 ? N30 H302c 1.577(2) . 2 ? N30 H302c 1.575(2) . . ? C301 C301 2.258(16) . 2 ? C301 C302 2.463(17) . . ? C301 C40 2.854(15) . 8 ? C301 H30 2.301(12) . . ? C301 H301b 2.480(11) . 2 ? C301 H301c 2.336(11) . 2 ? C301 H302a 2.478(11) . . ? C301 H302b 1.978(12) . 2 ? C301 H302c 2.651(11) . . ? C301 H40 2.260(12) . 8 ? C301 H401b 2.293(11) . 8 ? C302 C302 2.283(16) . 2 ? C302 H301b 1.602(16) . 2 ? C302 H301c 1.595(17) . 2 ? C302 H302a 2.509(11) . 2 ? C302 H302b 2.690(12) . 2 ? C302 H302c 2.553(11) . 2 ? O40 C40 2.210(13) . 2 ? O40 N40 2.298(11) . . ? O40 C402 2.32(2) . . ? O40 O02 2.830(11) . . ? O40 H40 1.940(8) . . ? O40 H40 2.524(8) . 2 ? O40 H402a 1.813(8) . . ? O40 H402c 2.619(10) . . ? C40 C401 2.397(16) . . ? C40 C402 2.15(2) . . ? C40 H301c 2.437(10) . '8 554' ? C40 H401b 2.379(10) . . ? C40 H402a 2.111(10) . . ? C40 H402c 2.657(12) . . ? N40 H40 2.044(7) . . ? N40 H401a 1.908(7) . . ? N40 H401b 1.905(7) . . ? N40 H401c 1.973(8) . . ? N40 H402a 1.962(7) . . ? N40 H402b 1.876(7) . . ? N40 H402c 1.962(7) . . ? C401 C402 2.65(2) . . ? C401 O02 2.183(15) . 2 ? C401 H40 2.581(12) . . ? C402 O01 2.43(2) . 2 ? C402 O02 2.33(2) . 2 ? O50 C50 2.25(3) . '2 455' ? O50 N50 2.66(3) . . ? O50 N50 2.83(3) . '2 455' ? O50 H50 2.132(17) . . ? O50 H501b 2.664(18) . . ? C50 C501 2.74(3) . '2 455' ? C50 C501 2.33(3) . . ? C50 O03 2.32(3) . . ? C50 O04 2.63(4) . . ? C50 H50 1.89(2) . '2 455' ? C50 H501b 2.49(2) . . ? C50 H501c 2.69(2) . . ? C50 H502a 2.31(2) . . ? C50 H502a 1.72(2) . '2 455' ? C50 H502b 2.68(2) . '2 455' ? C50 H502b 2.58(2) . . ? C50 H502c 2.52(2) . '2 455' ? N50 N50 2.39(3) . '2 455' ? N50 C502 2.24(4) . '2 455' ? N50 O04 2.92(3) . . ? N50 H50 2.14(2) . . ? N50 H501a 1.86(2) . . ? N50 H501b 1.86(2) . . ? N50 H501c 1.835(18) . . ? N50 H502a 1.80(2) . '2 455' ? N50 H502a 1.89(2) . . ? N50 H502b 1.78(2) . . ? N50 H502c 1.85(2) . . ? C501 H50 2.296(18) . '2 455' ? C501 H502b 2.447(19) . . ? C501 H502c 2.252(19) . . ? C502 O03 2.96(5) . '2 455' ? C502 O04 2.27(5) . '2 455' ? C502 H50 2.54(4) . . ? C502 H501a 2.22(4) . . ? C502 H501c 2.57(5) . . ? C502 H502a 1.66(3) . '2 455' ? C502 H502b 2.05(4) . '2 455' ? O01 H402a 1.912(8) . 2 ? O01 H402b 2.447(8) . 2 ? O01 H402c 2.608(8) . 2 ? O02 H211 2.643(8) . . ? O02 H301c 2.660(8) . '7 554' ? O02 H401b 2.256(8) . 2 ? O02 H401c 2.382(8) . 2 ? O02 H402a 2.300(8) . 2 ? O03 H50 2.02(2) . . ? O03 H502a 2.525(18) . '2 455' ? O04 H50 2.27(3) . . ? O04 H502a 1.62(3) . '2 455' ? O04 H502b 2.68(3) . . ? O04 H502c 2.03(3) . '2 455' ? H113 H1142b 2.17236(16) . . ? H1142a H1142b 1.55125(11) . . ? H1142a H1142c 1.55112(10) . . ? H1142b H1142c 1.55124(10) . . ? H1142c H2144b 2.31792(17) . . ? H1143a H1143b 1.55082(10) . . ? H1143a H1143c 1.55115(9) . . ? H1143b H1143c 1.55140(13) . . ? H1143b H115 2.37136(15) . . ? H1143b H2142c 2.31191(18) . . ? H1143c H115 2.15752(12) . . ? H1144a H1144b 1.55120(9) . . ? H1144a H1144c 1.55154(11) . . ? H1144b H1144c 1.55126(18) . . ? H121 H141 2.3130(2) . . ? H123 H1244c 2.12051(14) . . ? H123 H1244'c 2.11873(14) . . ? H1242a H1242b 1.55109(9) . . ? H1242a H1242c 1.55130(9) . . ? H1242a H1242'b 2.25099(14) . . ? H1242a H1242'c 1.53312(9) . . ? H1242a H1243'a 1.77590(14) . . ? H1242a H1243'b 2.06208(16) . . ? H1242b H1242c 1.55125(13) . . ? H1242b H1242'a 1.42436(10) . . ? H1242b H1242'b 1.30887(13) . . ? H1242c H1242'a 2.22355(12) . . ? H1242c H1242'c 1.35983(12) . . ? H1242c H1243'a 2.23793(12) . . ? H1242c H1243'b 1.25589(10) . . ? H1242'a H1242'b 1.55138(9) . . ? H1242'a H1242'c 1.55128(10) . . ? H1242'a H1244'a 2.0156(2) . . ? H1242'a H1244'c 2.2746(3) . . ? H1242'b H1242'c 1.55114(15) . . ? H1242'b H1244c 2.3294(3) . . ? H1242'b H1244'c 1.57261(17) . . ? H1243a H1243b 1.55174(9) . . ? H1243a H1243c 1.55130(12) . . ? H1243a H1243'b 2.05922(15) . . ? H1243a H1243'c 1.21407(7) . . ? H1243a H1244a 2.36089(18) . . ? H1243a H1244'a 2.3913(2) . . ? H1243b H1243c 1.55151(19) . . ? H1243b H1243'a 1.71116(9) . . ? H1243b H1243'b 1.31796(12) . . ? H1243b H125 2.03480(14) . . ? H1243c H1243'a 2.2725(2) . . ? H1243c H1243'c 1.22928(16) . . ? H1243c H1244b 1.89063(15) . . ? H1243c H1244'b 2.3235(2) . . ? H1243'a H1243'b 1.55131(10) . . ? H1243'a H1243'c 1.55131(8) . . ? H1243'b H1243'c 1.55124(15) . . ? H1243'b H125 2.23079(13) . . ? H1243'c H125 2.35009(16) . . ? H1244a H1244b 1.55135(9) . . ? H1244a H1244c 1.55140(8) . . ? H1244a H1244'b 1.11613(7) . . ? H1244a H1244'c 1.76454(10) . . ? H1244b H1244c 1.55108(14) . . ? H1244b H1244'a 2.07385(14) . . ? H1244b H1244'c 2.18688(18) . . ? H1244b H10 2.36885(13) . . ? H1244c H1244'a 1.67323(11) . . ? H1244'a H1244'b 1.55151(12) . . ? H1244'a H1244'c 1.55122(8) . . ? H1244'b H1244'c 1.55137(12) . . ? H125 H1344c 2.3971(2) . 8 ? H131 H141 1.90881(17) . . ? H131 H301b 2.35645(15) . '8 554' ? H133 H1344c 2.18898(14) . . ? H1342a H1342b 1.55121(9) . . ? H1342a H1342c 1.55138(11) . . ? H1342b H1342c 1.55138(12) . . ? H1343a H1343b 1.55120(11) . . ? H1343a H1343c 1.55147(13) . . ? H1343b H1343c 1.55124(12) . . ? H1343b H135 2.15654(14) . . ? H1343c H135 2.34268(15) . . ? H1344a H1344b 1.55133(13) . . ? H1344a H1344c 1.55112(9) . . ? H1344b H1344c 1.55128(12) . . ? H143 H1444b 2.33244(13) . . ? H143 H1444c 2.1911(2) . . ? H1442a H1442b 1.55112(10) . . ? H1442a H1442c 1.55135(12) . . ? H1442b H1442c 1.55124(11) . . ? H1443a H1443b 1.55114(12) . . ? H1443a H1443c 1.5515(2) . . ? H1443b H1443c 1.55095(11) . . ? H1443b H145 2.32957(13) . . ? H1444a H1444b 1.5516(2) . . ? H1444a H1444c 1.55117(10) . . ? H1444b H1444c 1.55097(9) . . ? H213 H2142b 2.23881(13) . . ? H2142a H2142b 1.55097(9) . . ? H2142a H2142c 1.55140(14) . . ? H2142b H2142c 1.55089(8) . . ? H2143a H2143b 1.55139(9) . . ? H2143a H2143c 1.55139(9) . . ? H2143b H2143c 1.55135(19) . . ? H2144a H2144b 1.55124(14) . . ? H2144a H2144c 1.55118(9) . . ? H2144b H2144c 1.55139(11) . . ? H2144b H215 2.32139(14) . . ? H2144c H215 2.19271(18) . . ? H223 H2243b 2.1868(2) . . ? H223 H2243c 2.29617(17) . . ? H2242a H2242b 1.55108(12) . . ? H2242a H2242c 1.55148(11) . . ? H2242b H2242c 1.55110(11) . . ? H2242c H225 2.28361(15) . . ? H2243a H2243b 1.55109(14) . . ? H2243a H2243c 1.55109(12) . . ? H2243b H2243c 1.55127(14) . . ? H2244a H2244b 1.55161(11) . . ? H2244a H2244c 1.55134(14) . . ? H2244b H2244c 1.55140(16) . . ? H2244b H225 2.3856(2) . . ? H225 H2343c 2.28456(16) . '7 554' ? H231 H241 1.99566(11) . . ? H233 H2343c 2.2999(2) . . ? H2342a H2342b 1.55128(11) . . ? H2342a H2342c 1.55124(13) . . ? H2342b H2342c 1.55111(11) . . ? H2343a H2343b 1.55140(12) . . ? H2343a H2343c 1.55124(10) . . ? H2343b H2343c 1.55119(12) . . ? H2344a H2344b 1.55123(13) . . ? H2344a H2344c 1.55132(13) . . ? H2344b H2344c 1.55125(9) . . ? H2344b H235 2.24643(15) . . ? H2344c H235 2.34858(18) . . ? H243 H2443b 2.29449(17) . . ? H243 H2443c 2.1861(2) . . ? H2442a H2442b 1.55163(12) . . ? H2442a H2442c 1.55147(9) . . ? H2442b H2442c 1.55136(9) . . ? H2442c H245 2.3980(2) . . ? H2442c H401a 2.3755(2) . 8 ? H2443a H2443b 1.5512(2) . . ? H2443a H2443c 1.55161(13) . . ? H2443b H2443c 1.55171(12) . . ? H2444a H2444b 1.55126(9) . . ? H2444a H2444c 1.5511(2) . . ? H2444b H2444c 1.55120(11) . . ? H2444b H245 2.31823(17) . . ? H101a H101b 1.55147(18) . . ? H101a H101c 1.55127(12) . . ? H101a H102b 2.24663(17) . . ? H101b H101c 1.55154(14) . . ? H102a H102b 1.55095(12) . . ? H102a H102c 1.56540(10) . . ? H102b H102c 1.55399(10) . . ? H20 H201a 2.16186(18) . . ? H201a H201b 1.55097(16) . . ? H201a H201c 1.54484(14) . . ? H201b H201c 1.55014(10) . . ? H202a H202b 1.55122(13) . . ? H202a H202c 1.55502(10) . . ? H202b H202c 1.55201(9) . . ? H30 H301a 1.6292(2) . . ? H30 H302a 1.7718(2) . 2 ? H30 H302c 1.90023(16) . 2 ? H301a H301b 1.55156(9) . . ? H301a H301c 1.55779(12) . . ? H301a H302a 1.14125(7) . 2 ? H301a H302b 1.50191(17) . 2 ? H301a H401b 2.0894(2) . 8 ? H301b H301c 1.58715(11) . . ? H301b H301c 2.2311(2) . 2 ? H301b H302a 1.94460(12) . 2 ? H301b H302c 1.00992(13) . 2 ? H301b H401b 2.20364(18) . 8 ? H301c H302a 1.08890(14) . 2 ? H301c H302c 1.82578(13) . 2 ? H301c H40 1.6419(2) . 8 ? H301c H401b 2.35886(16) . 8 ? H302a H302b 1.55263(17) . . ? H302a H302c 1.55259(11) . . ? H302b H302c 1.55076(15) . . ? H40 H401b 2.24022(14) . . ? H401a H401b 1.55143(9) . . ? H401a H401c 1.61172(9) . . ? H401b H401c 1.56270(12) . . ? H402a H402b 1.68720(14) . . ? H402a H402c 1.55134(10) . . ? H402b H402c 1.68711(13) . . ? H50 H502a 1.63250(18) . '2 455' ? H50 H502c 1.83291(19) . '2 455' ? H501a H501b 1.66922(15) . . ? H501a H501c 1.66929(10) . . ? H501a H502c 1.98564(14) . . ? H501b H501c 1.55122(16) . . ? H502a H502a 1.80699(12) . '2 455' ? H502a H502b 1.44655(9) . '2 455' ? H502a H502b 1.44351(12) . . ? H502a H502c 1.55114(9) . . ? H502b H502b 1.79666(10) . '2 455' ? H502b H502c 1.53648(8) . . ? _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _geom_special_details ? _cell_special_details ; ? ; _exptl_special_details ; ? ; _diffrn_special_details ; ? ; _chemical_compound_source ? _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_analytical ? _chemical_formula_structural ? _exptl_crystal_F_000 8072 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 38 _reflns_limit_k_min 0 _reflns_limit_k_max 42 _reflns_limit_l_min 0 _reflns_limit_l_max 30 _reflns_number_observed ? _reflns_d_resolution_high .735 _reflns_d_resolution_low 20.855 _diffrn_reflns_av_sigmaI/netI .142 _diffrn_reflns_theta_min .97 _diffrn_reflns_reduction_process ? _diffrn_ambient_temperature 153 _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD area detector' _refine_ls_extinction_expression ? _refine_ls_matrix_type atomblock _refine_ls_number_restraints 8 _refine_ls_number_constraints 0 _refine_ls_R_factor_all .111 _refine_ls_wR_factor_all .102 _refine_ls_goodness_of_fit_all 2.112 _refine_ls_shift/su_mean .004 #===END