data_mf68 _audit_creation_method SHELXTL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C78 H188 K2 N6 O18 Si12 Y2' _chemical_formula_weight 2091.44 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K' 'K' 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Y' 'Y' -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.9104(7) _cell_length_b 15.1022(7) _cell_length_c 15.5953(8) _cell_angle_alpha 94.6026(6) _cell_angle_beta 114.8876(6) _cell_angle_gamma 108.3425(6) _cell_volume 2930.1(2) _cell_formula_units_Z 1 _cell_measurement_temperature 93(2) _cell_measurement_reflns_used 8457 _cell_measurement_theta_min 2.33 _cell_measurement_theta_max 26.84 _exptl_crystal_description irregular _exptl_crystal_colour colorless _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.185 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1126 _exptl_absorpt_coefficient_mu 1.233 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.6522 _exptl_absorpt_correction_T_max 0.7959 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 93(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 31853 _diffrn_reflns_av_R_equivalents 0.0301 _diffrn_reflns_av_sigmaI/netI 0.0408 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 26.37 _reflns_number_total 11922 _reflns_number_gt 9608 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1261P)^2^+9.0664P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11922 _refine_ls_number_parameters 653 _refine_ls_number_restraints 10 _refine_ls_R_factor_all 0.0855 _refine_ls_R_factor_gt 0.0687 _refine_ls_wR_factor_ref 0.2120 _refine_ls_wR_factor_gt 0.1991 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.047 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Y1 Y -0.29055(3) 0.88229(3) -0.38447(3) 0.01750(14) Uani 1 1 d . . . Si1 Si -0.50168(11) 0.69468(9) -0.56895(9) 0.0250(3) Uani 1 1 d . . . Si2 Si -0.28150(12) 0.70700(10) -0.53144(10) 0.0259(3) Uani 1 1 d . . . Si3 Si -0.02642(10) 1.05350(9) -0.26992(9) 0.0232(3) Uani 1 1 d . . . Si4 Si -0.17957(10) 1.07438(9) -0.45730(9) 0.0232(3) Uani 1 1 d . . . Si5 Si -0.28104(10) 0.77095(9) -0.19543(9) 0.0216(3) Uani 1 1 d . . . Si6 Si -0.34612(12) 0.93990(9) -0.20278(10) 0.0252(3) Uani 1 1 d . . . O1 O -0.4087(3) 0.9348(2) -0.4435(2) 0.0238(7) Uani 1 1 d . . . N1 N -0.3645(3) 0.7439(3) -0.5034(3) 0.0220(8) Uani 1 1 d . . . N2 N -0.1490(3) 1.0102(3) -0.3706(3) 0.0206(8) Uani 1 1 d . . . N3 N -0.3005(3) 0.8639(3) -0.2444(3) 0.0214(8) Uani 1 1 d . . . C1 C -0.4728(4) 0.9784(3) -0.4823(3) 0.0222(9) Uani 1 1 d . . . C2 C -0.5639(4) 0.6924(4) -0.4866(4) 0.0341(12) Uani 1 1 d . . . H2A H -0.5417 0.7582 -0.4506 0.051 Uiso 1 1 calc R . . H2B H -0.5404 0.6540 -0.4404 0.051 Uiso 1 1 calc R . . H2C H -0.6421 0.6637 -0.5256 0.051 Uiso 1 1 calc R . . C3 C -0.5559(5) 0.7617(4) -0.6604(4) 0.0367(13) Uani 1 1 d . . . H3A H -0.5346 0.8283 -0.6268 0.055 Uiso 1 1 calc R . . H3B H -0.6343 0.7307 -0.6957 0.055 Uiso 1 1 calc R . . H3C H -0.5274 0.7614 -0.7067 0.055 Uiso 1 1 calc R . . C4 C -0.5577(5) 0.5656(4) -0.6395(4) 0.0385(13) Uani 1 1 d . . . H4A H -0.5322 0.5623 -0.6878 0.058 Uiso 1 1 calc R . . H4B H -0.6361 0.5411 -0.6729 0.058 Uiso 1 1 calc R . . H4C H -0.5337 0.5263 -0.5945 0.058 Uiso 1 1 calc R . . C5 C -0.2949(5) 0.5800(4) -0.5263(4) 0.0344(12) Uani 1 1 d . . . H5A H -0.2898 0.5704 -0.4633 0.052 Uiso 1 1 calc R . . H5B H -0.2375 0.5681 -0.5341 0.052 Uiso 1 1 calc R . . H5C H -0.3645 0.5353 -0.5790 0.052 Uiso 1 1 calc R . . C6 C -0.2973(6) 0.7163(4) -0.6561(4) 0.0435(15) Uani 1 1 d . . . H6A H -0.2879 0.7824 -0.6619 0.065 Uiso 1 1 calc R . . H6B H -0.3689 0.6720 -0.7058 0.065 Uiso 1 1 calc R . . H6C H -0.2432 0.6995 -0.6656 0.065 Uiso 1 1 calc R . . C7 C -0.1385(4) 0.7839(4) -0.4425(4) 0.0357(12) Uani 1 1 d . . . H7A H -0.1255 0.7791 -0.3763 0.053 Uiso 1 1 calc R . . H7B H -0.1244 0.8511 -0.4461 0.053 Uiso 1 1 calc R . . H7C H -0.0910 0.7618 -0.4585 0.053 Uiso 1 1 calc R . . C8 C -0.0293(4) 0.9828(4) -0.1764(4) 0.0283(11) Uani 1 1 d . . . H8A H -0.0781 0.9929 -0.1534 0.042 Uiso 1 1 calc R . . H8B H 0.0429 1.0046 -0.1211 0.042 Uiso 1 1 calc R . . H8C H -0.0543 0.9142 -0.2058 0.042 Uiso 1 1 calc R . . C9 C 0.0850(4) 1.0457(4) -0.2937(4) 0.0371(13) Uani 1 1 d . . . H9A H 0.0951 1.0868 -0.3371 0.056 Uiso 1 1 calc R . . H9B H 0.0665 0.9789 -0.3245 0.056 Uiso 1 1 calc R . . H9C H 0.1515 1.0673 -0.2318 0.056 Uiso 1 1 calc R . . C10 C 0.0180(5) 1.1824(3) -0.2075(4) 0.0331(12) Uani 1 1 d . . . H10A H -0.0398 1.1912 -0.1979 0.050 Uiso 1 1 calc R . . H10B H 0.0355 1.2241 -0.2478 0.050 Uiso 1 1 calc R . . H10C H 0.0815 1.1992 -0.1440 0.050 Uiso 1 1 calc R . . C11 C -0.2820(4) 0.9913(4) -0.5805(4) 0.0338(12) Uani 1 1 d . . . H11A H -0.3435 0.9481 -0.5757 0.051 Uiso 1 1 calc R . . H11B H -0.2501 0.9532 -0.6029 0.051 Uiso 1 1 calc R . . H11C H -0.3059 1.0293 -0.6270 0.051 Uiso 1 1 calc R . . C12 C -0.2334(4) 1.1633(4) -0.4300(4) 0.0295(11) Uani 1 1 d . . . H12A H -0.3042 1.1289 -0.4357 0.044 Uiso 1 1 calc R . . H12B H -0.2396 1.2039 -0.4765 0.044 Uiso 1 1 calc R . . H12C H -0.1847 1.2037 -0.3635 0.044 Uiso 1 1 calc R . . C13 C -0.0614(4) 1.1437(4) -0.4740(4) 0.0346(12) Uani 1 1 d . . . H13A H -0.0031 1.1869 -0.4115 0.052 Uiso 1 1 calc R . . H13B H -0.0824 1.1817 -0.5215 0.052 Uiso 1 1 calc R . . H13C H -0.0371 1.0987 -0.4979 0.052 Uiso 1 1 calc R . . C14 C -0.2403(4) 0.6989(3) -0.2657(4) 0.0272(10) Uani 1 1 d . . . H14A H -0.1692 0.7381 -0.2567 0.041 Uiso 1 1 calc R . . H14B H -0.2924 0.6801 -0.3352 0.041 Uiso 1 1 calc R . . H14C H -0.2382 0.6411 -0.2419 0.041 Uiso 1 1 calc R . . C15 C -0.1727(5) 0.8071(4) -0.0654(4) 0.0335(12) Uani 1 1 d . . . H15A H -0.1083 0.8583 -0.0583 0.050 Uiso 1 1 calc R . . H15B H -0.1559 0.7513 -0.0477 0.050 Uiso 1 1 calc R . . H15C H -0.1973 0.8305 -0.0224 0.050 Uiso 1 1 calc R . . C16 C -0.4052(4) 0.6842(4) -0.1981(4) 0.0287(11) Uani 1 1 d . . . H16A H -0.4643 0.6622 -0.2649 0.043 Uiso 1 1 calc R . . H16B H -0.4243 0.7165 -0.1553 0.043 Uiso 1 1 calc R . . H16C H -0.3916 0.6288 -0.1754 0.043 Uiso 1 1 calc R . . C17 C -0.2854(5) 1.0651(4) -0.2122(4) 0.0336(12) Uani 1 1 d . . . H17A H -0.3067 1.0652 -0.2808 0.050 Uiso 1 1 calc R . . H17B H -0.2072 1.0884 -0.1752 0.050 Uiso 1 1 calc R . . H17C H -0.3105 1.1074 -0.1854 0.050 Uiso 1 1 calc R . . C18 C -0.4959(5) 0.9005(4) -0.2696(4) 0.0350(12) Uani 1 1 d . . . H18A H -0.5184 0.9065 -0.3369 0.053 Uiso 1 1 calc R . . H18B H -0.5177 0.9411 -0.2368 0.053 Uiso 1 1 calc R . . H18C H -0.5295 0.8332 -0.2699 0.053 Uiso 1 1 calc R . . C19 C -0.3104(6) 0.9507(4) -0.0696(4) 0.0446(15) Uani 1 1 d . . . H19A H -0.2325 0.9727 -0.0302 0.067 Uiso 1 1 calc R . . H19B H -0.3451 0.8879 -0.0608 0.067 Uiso 1 1 calc R . . H19C H -0.3351 0.9973 -0.0489 0.067 Uiso 1 1 calc R . . K1 K 0.20608(9) 0.62888(7) -0.10990(7) 0.0263(2) Uani 1 1 d . A . O2 O 0.1049(7) 0.7643(6) -0.1430(6) 0.0310(16) Uani 0.50 1 d P A 1 O3 O 0.2198(6) 0.7374(6) -0.2397(5) 0.0336(17) Uani 0.50 1 d P A 1 O4 O 0.2634(6) 0.5667(5) -0.2417(5) 0.0310(16) Uani 0.50 1 d P A 1 O5 O 0.2907(6) 0.4889(5) -0.0766(5) 0.0311(16) Uani 0.50 1 d P A 1 O6 O 0.1842(6) 0.5165(5) 0.0292(6) 0.0311(16) Uani 0.50 1 d P A 1 O7 O 0.1296(7) 0.6814(5) 0.0188(6) 0.0283(15) Uani 0.50 1 d P A 1 C20 C 0.154(4) 0.836(3) -0.179(3) 0.040(7) Uani 0.50 1 d P A 1 H20A H 0.2285 0.8750 -0.1279 0.047 Uiso 0.50 1 calc PR A 1 H20B H 0.1146 0.8787 -0.1964 0.047 Uiso 0.50 1 calc PR A 1 C21 C 0.1559(13) 0.7909(10) -0.2664(10) 0.038(3) Uani 0.50 1 d P A 1 H21A H 0.0821 0.7485 -0.3161 0.045 Uiso 0.50 1 calc PR A 1 H21B H 0.1847 0.8416 -0.2951 0.045 Uiso 0.50 1 calc PR A 1 C22 C 0.225(2) 0.6907(15) -0.318(2) 0.032(4) Uani 0.50 1 d P A 1 H22A H 0.2482 0.7379 -0.3525 0.038 Uiso 0.50 1 calc PR A 1 H22B H 0.1527 0.6421 -0.3653 0.038 Uiso 0.50 1 calc PR A 1 C23 C 0.3017(12) 0.6431(13) -0.2796(12) 0.034(3) Uani 0.50 1 d P A 1 H23A H 0.3141 0.6181 -0.3325 0.040 Uiso 0.50 1 calc PR A 1 H23B H 0.3711 0.6910 -0.2276 0.040 Uiso 0.50 1 calc PR A 1 C24 C 0.3364(13) 0.5223(11) -0.2015(11) 0.033(3) Uani 0.50 1 d P A 1 H24A H 0.4058 0.5708 -0.1501 0.040 Uiso 0.50 1 calc PR A 1 H24B H 0.3488 0.4939 -0.2529 0.040 Uiso 0.50 1 calc PR A 1 C25 C 0.2926(13) 0.4455(10) -0.1591(11) 0.038(3) Uani 0.50 1 d P A 1 H25A H 0.2191 0.4015 -0.2081 0.046 Uiso 0.50 1 calc PR A 1 H25B H 0.3379 0.4074 -0.1399 0.046 Uiso 0.50 1 calc PR A 1 C26 C 0.2597(11) 0.4239(9) -0.0251(10) 0.037(3) Uani 0.50 1 d P A 1 H26A H 0.3090 0.3896 -0.0036 0.044 Uiso 0.50 1 calc PR A 1 H26B H 0.1865 0.3755 -0.0685 0.044 Uiso 0.50 1 calc PR A 1 C27 C 0.2618(12) 0.4758(14) 0.0613(15) 0.030(4) Uani 0.50 1 d P A 1 H27A H 0.2464 0.4306 0.1005 0.035 Uiso 0.50 1 calc PR A 1 H27B H 0.3336 0.5271 0.1028 0.035 Uiso 0.50 1 calc PR A 1 C28 C 0.1828(12) 0.5709(10) 0.1066(10) 0.037(3) Uani 0.50 1 d P A 1 H28A H 0.2537 0.6240 0.1466 0.044 Uiso 0.50 1 calc PR A 1 H28B H 0.1683 0.5293 0.1490 0.044 Uiso 0.50 1 calc PR A 1 C29 C 0.0991(12) 0.6110(11) 0.0676(11) 0.035(3) Uani 0.50 1 d P A 1 H29A H 0.0295 0.5590 0.0214 0.042 Uiso 0.50 1 calc PR A 1 H29B H 0.0913 0.6409 0.1215 0.042 Uiso 0.50 1 calc PR A 1 C30 C 0.0527(15) 0.7220(12) -0.0215(12) 0.028(3) Uani 0.50 1 d P A 1 H30A H 0.0371 0.7469 0.0291 0.034 Uiso 0.50 1 calc PR A 1 H30B H -0.0148 0.6727 -0.0746 0.034 Uiso 0.50 1 calc PR A 1 C31 C 0.0981(13) 0.8036(11) -0.0611(11) 0.032(3) Uani 0.50 1 d P A 1 H31A H 0.0512 0.8402 -0.0807 0.038 Uiso 0.50 1 calc PR A 1 H31B H 0.1702 0.8481 -0.0101 0.038 Uiso 0.50 1 calc PR A 1 O2A O 0.1352(5) 0.7456(5) -0.0408(5) 0.0239(14) Uani 0.50 1 d P A 2 O3A O 0.1573(6) 0.7662(5) -0.2116(5) 0.0268(15) Uani 0.50 1 d P A 2 O4A O 0.2749(7) 0.6743(5) -0.2531(5) 0.0262(15) Uani 0.50 1 d P A 2 O5A O 0.2896(7) 0.5074(6) -0.1819(6) 0.0246(16) Uani 0.50 1 d P A 2 O6A O 0.2766(6) 0.4976(5) -0.0059(5) 0.0243(14) Uani 0.50 1 d P A 2 O7A O 0.1511(5) 0.5837(5) 0.0313(5) 0.0229(14) Uani 0.50 1 d P A 2 C20A C 0.0830(12) 0.7942(11) -0.1081(13) 0.032(3) Uani 0.50 1 d P A 2 H20C H 0.0722 0.8446 -0.0735 0.039 Uiso 0.50 1 calc PR A 2 H20D H 0.0118 0.7478 -0.1590 0.039 Uiso 0.50 1 calc PR A 2 C21A C 0.150(4) 0.839(3) -0.155(3) 0.041(7) Uani 0.50 1 d P A 2 H21C H 0.1180 0.8783 -0.1966 0.050 Uiso 0.50 1 calc PR A 2 H21D H 0.2231 0.8826 -0.1036 0.050 Uiso 0.50 1 calc PR A 2 C22A C 0.2221(12) 0.8059(8) -0.2582(8) 0.033(2) Uani 0.50 1 d P A 2 H22C H 0.2958 0.8478 -0.2079 0.039 Uiso 0.50 1 calc PR A 2 H22D H 0.1912 0.8455 -0.3003 0.039 Uiso 0.50 1 calc PR A 2 C23A C 0.225(3) 0.7244(15) -0.319(2) 0.039(5) Uani 0.50 1 d P A 2 H23C H 0.1510 0.6808 -0.3678 0.047 Uiso 0.50 1 calc PR A 2 H23D H 0.2658 0.7500 -0.3536 0.047 Uiso 0.50 1 calc PR A 2 C24A C 0.2877(12) 0.5992(11) -0.3023(10) 0.027(3) Uani 0.50 1 d P A 2 H24C H 0.3262 0.6254 -0.3389 0.033 Uiso 0.50 1 calc PR A 2 H24D H 0.2167 0.5494 -0.3492 0.033 Uiso 0.50 1 calc PR A 2 C25A C 0.3509(12) 0.5560(11) -0.2270(10) 0.033(3) Uani 0.50 1 d P A 2 H25C H 0.3692 0.5097 -0.2584 0.040 Uiso 0.50 1 calc PR A 2 H25D H 0.4185 0.6074 -0.1766 0.040 Uiso 0.50 1 calc PR A 2 C26A C 0.3488(12) 0.4697(10) -0.1092(11) 0.034(3) Uani 0.50 1 d P A 2 H26C H 0.4171 0.5218 -0.0608 0.041 Uiso 0.50 1 calc PR A 2 H26D H 0.3657 0.4209 -0.1388 0.041 Uiso 0.50 1 calc PR A 2 C27A C 0.2863(10) 0.4248(9) -0.0598(9) 0.030(2) Uani 0.50 1 d P A 2 H27C H 0.2143 0.3782 -0.1090 0.036 Uiso 0.50 1 calc PR A 2 H27D H 0.3231 0.3897 -0.0157 0.036 Uiso 0.50 1 calc PR A 2 C28A C 0.2170(12) 0.4598(13) 0.0435(15) 0.027(4) Uani 0.50 1 d P A 2 H28C H 0.2525 0.4247 0.0886 0.033 Uiso 0.50 1 calc PR A 2 H28D H 0.1440 0.4140 -0.0045 0.033 Uiso 0.50 1 calc PR A 2 C29A C 0.2101(11) 0.5407(10) 0.0996(9) 0.031(3) Uani 0.50 1 d P A 2 H29C H 0.1738 0.5157 0.1382 0.038 Uiso 0.50 1 calc PR A 2 H29D H 0.2829 0.5887 0.1450 0.038 Uiso 0.50 1 calc PR A 2 C30A C 0.1333(12) 0.6563(11) 0.0785(10) 0.030(3) Uani 0.50 1 d P A 2 H30C H 0.2026 0.7061 0.1285 0.036 Uiso 0.50 1 calc PR A 2 H30D H 0.0907 0.6278 0.1109 0.036 Uiso 0.50 1 calc PR A 2 C31A C 0.0733(14) 0.7008(13) 0.0012(14) 0.031(4) Uani 0.50 1 d P A 2 H31C H 0.0055 0.6500 -0.0499 0.037 Uiso 0.50 1 calc PR A 2 H31D H 0.0554 0.7484 0.0311 0.037 Uiso 0.50 1 calc PR A 2 O8 O 0.4130(5) 0.7432(4) 0.0050(4) 0.0856(8) Uiso 1 1 d D A . C32 C 0.4506(7) 0.8405(5) -0.0068(6) 0.0856(8) Uiso 1 1 d D . . H32A H 0.3940 0.8664 -0.0208 0.103 Uiso 1 1 calc R A . H32B H 0.4655 0.8388 -0.0630 0.103 Uiso 1 1 calc R . . C33 C 0.5502(7) 0.9051(7) 0.0831(6) 0.0856(8) Uiso 1 1 d D A . H33A H 0.6159 0.9068 0.0805 0.103 Uiso 1 1 calc R . . H33B H 0.5528 0.9715 0.0955 0.103 Uiso 1 1 calc R . . C34 C 0.5332(7) 0.8542(6) 0.1558(6) 0.0856(8) Uiso 1 1 d D . . H34A H 0.5225 0.8956 0.2001 0.103 Uiso 1 1 calc R A . H34B H 0.5977 0.8414 0.1956 0.103 Uiso 1 1 calc R . . C35 C 0.4375(7) 0.7608(6) 0.1066(5) 0.0856(8) Uiso 1 1 d D A . H35A H 0.4544 0.7081 0.1349 0.103 Uiso 1 1 calc R . . H35B H 0.3763 0.7661 0.1136 0.103 Uiso 1 1 calc R . . O9 O -0.0083(5) 0.5144(5) -0.2315(5) 0.0856(8) Uiso 1 1 d D A . C36 C -0.0145(9) 0.4193(5) -0.2666(6) 0.0856(8) Uiso 1 1 d D . . H36A H -0.0794 0.3686 -0.2724 0.103 Uiso 1 1 calc R A . H36B H 0.0493 0.4085 -0.2216 0.103 Uiso 1 1 calc R . . C37 C -0.0192(8) 0.4185(7) -0.3648(6) 0.0856(8) Uiso 1 1 d D A . H37A H -0.0555 0.3522 -0.4067 0.103 Uiso 1 1 calc R . . H37B H 0.0536 0.4471 -0.3583 0.103 Uiso 1 1 calc R . . C38 C -0.0828(8) 0.4789(7) -0.4060(6) 0.0856(8) Uiso 1 1 d D . . H38A H -0.0494 0.5239 -0.4368 0.103 Uiso 1 1 calc R A . H38B H -0.1572 0.4377 -0.4553 0.103 Uiso 1 1 calc R . . C39 C -0.0807(8) 0.5329(7) -0.3196(5) 0.0856(8) Uiso 1 1 d D A . H39A H -0.0555 0.6027 -0.3160 0.103 Uiso 1 1 calc R . . H39B H -0.1536 0.5112 -0.3259 0.103 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Y1 0.0197(2) 0.0146(2) 0.0149(2) 0.00351(15) 0.00512(17) 0.00687(17) Si1 0.0261(7) 0.0183(6) 0.0190(6) 0.0004(5) 0.0035(5) 0.0056(5) Si2 0.0344(7) 0.0214(7) 0.0249(7) 0.0037(5) 0.0165(6) 0.0114(6) Si3 0.0212(6) 0.0180(6) 0.0224(6) 0.0057(5) 0.0048(5) 0.0052(5) Si4 0.0235(6) 0.0227(6) 0.0184(6) 0.0071(5) 0.0075(5) 0.0058(5) Si5 0.0257(7) 0.0194(6) 0.0164(6) 0.0066(5) 0.0064(5) 0.0089(5) Si6 0.0350(7) 0.0204(6) 0.0210(6) 0.0048(5) 0.0131(6) 0.0119(6) O1 0.0230(16) 0.0221(17) 0.0235(16) 0.0070(13) 0.0062(14) 0.0117(14) N1 0.026(2) 0.0160(18) 0.0196(19) 0.0022(15) 0.0086(17) 0.0070(16) N2 0.0205(19) 0.0179(18) 0.0182(18) 0.0039(15) 0.0060(16) 0.0054(15) N3 0.025(2) 0.0194(19) 0.0159(18) 0.0057(15) 0.0061(16) 0.0093(16) C1 0.021(2) 0.022(2) 0.019(2) 0.0046(17) 0.0066(19) 0.0067(18) C2 0.029(3) 0.031(3) 0.036(3) 0.003(2) 0.013(2) 0.007(2) C3 0.040(3) 0.033(3) 0.023(3) 0.003(2) 0.003(2) 0.014(2) C4 0.036(3) 0.024(3) 0.035(3) -0.002(2) 0.006(2) 0.004(2) C5 0.043(3) 0.030(3) 0.036(3) 0.008(2) 0.018(3) 0.022(2) C6 0.069(4) 0.038(3) 0.035(3) 0.009(2) 0.034(3) 0.021(3) C7 0.032(3) 0.035(3) 0.043(3) 0.004(2) 0.021(3) 0.013(2) C8 0.025(2) 0.023(2) 0.026(2) 0.009(2) 0.004(2) 0.008(2) C9 0.029(3) 0.041(3) 0.041(3) 0.016(3) 0.014(2) 0.014(2) C10 0.039(3) 0.018(2) 0.024(3) 0.0057(19) 0.005(2) 0.003(2) C11 0.035(3) 0.037(3) 0.020(2) 0.007(2) 0.008(2) 0.008(2) C12 0.028(3) 0.022(2) 0.032(3) 0.012(2) 0.009(2) 0.007(2) C13 0.035(3) 0.041(3) 0.030(3) 0.017(2) 0.018(2) 0.010(2) C14 0.033(3) 0.021(2) 0.028(2) 0.0081(19) 0.012(2) 0.012(2) C15 0.040(3) 0.028(3) 0.020(2) 0.009(2) 0.003(2) 0.012(2) C16 0.032(3) 0.027(3) 0.028(3) 0.012(2) 0.014(2) 0.012(2) C17 0.045(3) 0.024(3) 0.032(3) 0.007(2) 0.017(2) 0.016(2) C18 0.040(3) 0.032(3) 0.039(3) 0.008(2) 0.023(3) 0.015(2) C19 0.078(5) 0.036(3) 0.028(3) 0.010(2) 0.027(3) 0.029(3) K1 0.0319(6) 0.0210(5) 0.0227(5) 0.0071(4) 0.0085(4) 0.0118(4) O2 0.043(5) 0.025(4) 0.031(4) 0.012(3) 0.018(4) 0.017(4) O3 0.038(4) 0.040(5) 0.030(4) 0.013(3) 0.016(3) 0.023(4) O4 0.032(4) 0.031(4) 0.035(4) 0.013(3) 0.018(3) 0.014(3) O5 0.042(4) 0.020(4) 0.034(4) 0.009(3) 0.019(4) 0.014(3) O6 0.037(4) 0.028(4) 0.028(5) 0.008(3) 0.014(3) 0.013(3) O7 0.032(4) 0.027(4) 0.029(4) 0.011(3) 0.013(3) 0.014(3) C20 0.051(10) 0.027(11) 0.051(18) 0.015(12) 0.032(12) 0.016(8) C21 0.053(9) 0.040(7) 0.035(7) 0.020(6) 0.023(7) 0.029(7) C22 0.031(7) 0.041(13) 0.024(7) 0.019(10) 0.016(6) 0.007(9) C23 0.039(7) 0.038(9) 0.034(9) 0.010(7) 0.026(7) 0.016(8) C24 0.038(8) 0.031(8) 0.034(8) 0.007(5) 0.017(6) 0.019(7) C25 0.051(9) 0.039(8) 0.035(7) 0.006(6) 0.023(7) 0.027(7) C26 0.046(8) 0.028(7) 0.036(7) 0.014(5) 0.017(6) 0.015(5) C27 0.034(9) 0.029(9) 0.030(9) 0.013(6) 0.013(9) 0.021(8) C28 0.052(9) 0.036(7) 0.034(7) 0.015(6) 0.023(6) 0.026(6) C29 0.038(8) 0.031(8) 0.037(7) 0.014(7) 0.018(6) 0.012(6) C30 0.032(8) 0.029(8) 0.031(8) 0.010(6) 0.014(6) 0.023(6) C31 0.038(7) 0.036(7) 0.029(7) 0.011(7) 0.018(7) 0.018(5) O2A 0.026(3) 0.026(3) 0.022(3) 0.008(3) 0.008(3) 0.017(3) O3A 0.040(4) 0.026(4) 0.020(4) 0.012(3) 0.015(3) 0.017(3) O4A 0.040(4) 0.024(4) 0.016(4) 0.003(3) 0.014(4) 0.014(3) O5A 0.028(4) 0.024(4) 0.030(4) 0.009(3) 0.018(4) 0.013(3) O6A 0.034(4) 0.018(4) 0.027(4) 0.010(3) 0.018(3) 0.011(3) O7A 0.030(4) 0.022(3) 0.022(3) 0.007(3) 0.012(3) 0.017(3) C20A 0.045(8) 0.030(7) 0.037(8) 0.015(8) 0.021(8) 0.029(6) C21A 0.067(13) 0.036(10) 0.047(16) 0.019(10) 0.033(11) 0.040(9) C22A 0.049(8) 0.023(6) 0.028(6) 0.013(4) 0.020(6) 0.013(5) C23A 0.050(9) 0.038(13) 0.029(8) 0.018(10) 0.019(6) 0.015(11) C24A 0.035(7) 0.033(8) 0.020(6) 0.000(6) 0.019(5) 0.015(7) C25A 0.037(7) 0.040(8) 0.036(7) 0.011(6) 0.027(6) 0.017(6) C26A 0.040(7) 0.039(7) 0.038(7) 0.016(6) 0.020(6) 0.028(6) C27A 0.039(7) 0.025(6) 0.032(6) 0.013(5) 0.016(5) 0.019(5) C28A 0.031(9) 0.024(7) 0.030(8) 0.017(6) 0.013(8) 0.015(8) C29A 0.042(7) 0.038(8) 0.017(6) 0.016(5) 0.014(5) 0.017(6) C30A 0.043(9) 0.030(8) 0.026(7) 0.008(7) 0.021(6) 0.019(7) C31A 0.038(10) 0.032(8) 0.044(10) 0.020(6) 0.024(8) 0.029(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Y1 O1 2.052(3) . ? Y1 N2 2.284(4) . ? Y1 N3 2.285(4) . ? Y1 N1 2.286(4) . ? Si1 N1 1.715(4) . ? Si1 C3 1.868(6) . ? Si1 C2 1.871(6) . ? Si1 C4 1.889(5) . ? Si2 N1 1.699(4) . ? Si2 C7 1.874(6) . ? Si2 C5 1.876(5) . ? Si2 C6 1.880(6) . ? Si3 N2 1.703(4) . ? Si3 C10 1.876(5) . ? Si3 C8 1.883(5) . ? Si3 C9 1.883(6) . ? Si4 N2 1.716(4) . ? Si4 C12 1.873(5) . ? Si4 C11 1.880(5) . ? Si4 C13 1.881(5) . ? Si5 N3 1.697(4) . ? Si5 C15 1.879(5) . ? Si5 C14 1.881(5) . ? Si5 C16 1.883(5) . ? Si6 N3 1.715(4) . ? Si6 C17 1.869(5) . ? Si6 C18 1.879(6) . ? Si6 C19 1.893(6) . ? O1 C1 1.299(6) . ? C1 C1 1.183(9) 2_474 ? K1 O8 2.685(7) . ? K1 O2A 2.686(6) . ? K1 O7A 2.720(7) . ? K1 O3 2.738(8) . ? K1 O4 2.740(7) . ? K1 O5 2.763(7) . ? K1 O9 2.774(7) . ? K1 O3A 2.802(7) . ? K1 O6A 2.839(7) . ? K1 O2 2.860(9) . ? K1 O7 2.864(8) . ? K1 O4A 2.871(8) . ? K1 O5A 2.909(8) . ? K1 O6 2.920(8) . ? O2 C20 1.40(4) . ? O2 C31 1.420(15) . ? O3 C21 1.392(14) . ? O3 C22 1.40(3) . ? O4 C24 1.407(15) . ? O4 C23 1.409(16) . ? O5 C26 1.406(14) . ? O5 C25 1.410(14) . ? O6 C27 1.405(18) . ? O6 C28 1.417(15) . ? O7 C30 1.409(14) . ? O7 C29 1.424(15) . ? C20 C21 1.49(3) . ? C22 C23 1.49(3) . ? C24 C25 1.49(2) . ? C26 C27 1.49(3) . ? C28 C29 1.48(2) . ? C30 C31 1.52(2) . ? O2A C31A 1.388(19) . ? O2A C20A 1.429(15) . ? O3A C21A 1.42(4) . ? O3A C22A 1.455(14) . ? O4A C23A 1.42(2) . ? O4A C24A 1.425(13) . ? O5A C26A 1.403(14) . ? O5A C25A 1.437(13) . ? O6A C27A 1.410(14) . ? O6A C28A 1.43(2) . ? O7A C29A 1.419(14) . ? O7A C30A 1.425(14) . ? C20A C21A 1.51(4) . ? C22A C23A 1.51(3) . ? C24A C25A 1.51(2) . ? C26A C27A 1.488(19) . ? C28A C29A 1.50(3) . ? C30A C31A 1.52(2) . ? O8 C35 1.448(4) . ? O8 C32 1.455(4) . ? C32 C33 1.497(4) . ? C33 C34 1.484(4) . ? C34 C35 1.500(4) . ? O9 C36 1.455(4) . ? O9 C39 1.460(4) . ? C36 C37 1.502(4) . ? C37 C38 1.505(4) . ? C38 C39 1.502(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Y1 N2 99.02(13) . . ? O1 Y1 N3 98.38(14) . . ? N2 Y1 N3 116.94(14) . . ? O1 Y1 N1 98.91(13) . . ? N2 Y1 N1 120.32(14) . . ? N3 Y1 N1 115.87(14) . . ? N1 Si1 C3 112.8(2) . . ? N1 Si1 C2 111.0(2) . . ? C3 Si1 C2 107.6(3) . . ? N1 Si1 C4 113.7(2) . . ? C3 Si1 C4 106.0(3) . . ? C2 Si1 C4 105.2(3) . . ? N1 Si1 Y1 36.79(13) . . ? C3 Si1 Y1 99.96(18) . . ? C2 Si1 Y1 83.93(17) . . ? C4 Si1 Y1 148.02(19) . . ? N1 Si2 C7 109.8(2) . . ? N1 Si2 C5 115.2(2) . . ? C7 Si2 C5 105.4(3) . . ? N1 Si2 C6 113.5(3) . . ? C7 Si2 C6 106.4(3) . . ? C5 Si2 C6 105.9(3) . . ? N1 Si2 Y1 35.92(13) . . ? C7 Si2 Y1 74.16(17) . . ? C5 Si2 Y1 131.25(18) . . ? C6 Si2 Y1 121.2(2) . . ? N2 Si3 C10 113.5(2) . . ? N2 Si3 C8 110.1(2) . . ? C10 Si3 C8 105.9(2) . . ? N2 Si3 C9 114.4(2) . . ? C10 Si3 C9 106.4(3) . . ? C8 Si3 C9 106.0(2) . . ? N2 Si4 C12 113.2(2) . . ? N2 Si4 C11 110.7(2) . . ? C12 Si4 C11 107.7(2) . . ? N2 Si4 C13 113.0(2) . . ? C12 Si4 C13 106.7(2) . . ? C11 Si4 C13 105.0(3) . . ? N2 Si4 Y1 37.39(13) . . ? C12 Si4 Y1 103.28(16) . . ? C11 Si4 Y1 81.03(17) . . ? C13 Si4 Y1 145.68(19) . . ? N3 Si5 C15 114.9(2) . . ? N3 Si5 C14 110.5(2) . . ? C15 Si5 C14 105.3(2) . . ? N3 Si5 C16 112.9(2) . . ? C15 Si5 C16 106.1(2) . . ? C14 Si5 C16 106.4(2) . . ? N3 Si6 C17 111.3(2) . . ? N3 Si6 C18 113.3(2) . . ? C17 Si6 C18 108.0(3) . . ? N3 Si6 C19 112.9(2) . . ? C17 Si6 C19 105.5(3) . . ? C18 Si6 C19 105.3(3) . . ? N3 Si6 Y1 37.52(13) . . ? C17 Si6 Y1 82.53(17) . . ? C18 Si6 Y1 102.17(18) . . ? C19 Si6 Y1 147.1(2) . . ? C1 O1 Y1 171.3(3) . . ? Si2 N1 Si1 124.6(2) . . ? Si2 N1 Y1 118.2(2) . . ? Si1 N1 Y1 116.5(2) . . ? Si3 N2 Si4 120.8(2) . . ? Si3 N2 Y1 122.7(2) . . ? Si4 N2 Y1 115.47(19) . . ? Si5 N3 Si6 122.8(2) . . ? Si5 N3 Y1 121.4(2) . . ? Si6 N3 Y1 115.26(19) . . ? C1 C1 O1 176.8(7) 2_474 . ? O8 K1 O2A 93.4(2) . . ? O8 K1 O7A 98.68(19) . . ? O2A K1 O7A 62.59(19) . . ? O8 K1 O3 84.9(2) . . ? O2A K1 O3 89.4(2) . . ? O7A K1 O3 151.9(2) . . ? O8 K1 O4 88.3(2) . . ? O2A K1 O4 151.8(2) . . ? O7A K1 O4 144.8(2) . . ? O3 K1 O4 62.7(2) . . ? O8 K1 O5 81.1(2) . . ? O2A K1 O5 145.8(2) . . ? O7A K1 O5 84.7(2) . . ? O3 K1 O5 123.3(2) . . ? O4 K1 O5 62.2(2) . . ? O8 K1 O9 178.46(19) . . ? O2A K1 O9 86.11(19) . . ? O7A K1 O9 82.4(2) . . ? O3 K1 O9 93.6(2) . . ? O4 K1 O9 91.5(2) . . ? O5 K1 O9 100.1(2) . . ? O8 K1 O3A 94.5(2) . . ? O2A K1 O3A 62.5(2) . . ? O7A K1 O3A 124.0(2) . . ? O3 K1 O3A 28.2(2) . . ? O4 K1 O3A 89.4(2) . . ? O5 K1 O3A 151.2(2) . . ? O9 K1 O3A 84.0(2) . . ? O8 K1 O6A 80.62(19) . . ? O2A K1 O6A 120.92(19) . . ? O7A K1 O6A 60.53(19) . . ? O3 K1 O6A 146.9(2) . . ? O4 K1 O6A 87.1(2) . . ? O5 K1 O6A 24.9(2) . . ? O9 K1 O6A 100.89(19) . . ? O3A K1 O6A 174.1(2) . . ? O8 K1 O2 102.2(2) . . ? O2A K1 O2 32.0(2) . . ? O7A K1 O2 91.9(2) . . ? O3 K1 O2 60.2(2) . . ? O4 K1 O2 120.4(2) . . ? O5 K1 O2 175.6(2) . . ? O9 K1 O2 76.6(2) . . ? O3A K1 O2 32.1(2) . . ? O6A K1 O2 152.3(2) . . ? O8 K1 O7 96.3(2) . . ? O2A K1 O7 29.1(2) . . ? O7A K1 O7 33.5(2) . . ? O3 K1 O7 118.5(2) . . ? O4 K1 O7 175.4(2) . . ? O5 K1 O7 117.5(2) . . ? O9 K1 O7 84.0(2) . . ? O3A K1 O7 91.2(2) . . ? O6A K1 O7 92.7(2) . . ? O2 K1 O7 59.6(2) . . ? O8 K1 O4A 79.1(2) . . ? O2A K1 O4A 119.7(2) . . ? O7A K1 O4A 176.7(2) . . ? O3 K1 O4A 30.8(2) . . ? O4 K1 O4A 33.3(2) . . ? O5 K1 O4A 92.5(2) . . ? O9 K1 O4A 99.9(2) . . ? O3A K1 O4A 58.8(2) . . ? O6A K1 O4A 116.5(2) . . ? O2 K1 O4A 90.9(2) . . ? O7 K1 O4A 148.7(2) . . ? O8 K1 O5A 84.8(2) . . ? O2A K1 O5A 178.1(2) . . ? O7A K1 O5A 118.1(2) . . ? O3 K1 O5A 89.9(2) . . ? O4 K1 O5A 27.8(2) . . ? O5 K1 O5A 34.4(2) . . ? O9 K1 O5A 95.7(2) . . ? O3A K1 O5A 117.2(2) . . ? O6A K1 O5A 59.3(2) . . ? O2 K1 O5A 148.0(2) . . ? O7 K1 O5A 151.5(3) . . ? O4A K1 O5A 59.5(2) . . ? O8 K1 O6 96.2(2) . . ? O2A K1 O6 88.1(2) . . ? O7A K1 O6 25.6(2) . . ? O3 K1 O6 177.3(2) . . ? O4 K1 O6 119.7(2) . . ? O5 K1 O6 59.3(2) . . ? O9 K1 O6 85.2(2) . . ? O3A K1 O6 149.2(2) . . ? O6A K1 O6 35.8(2) . . ? O2 K1 O6 117.2(2) . . ? O7 K1 O6 59.0(2) . . ? O4A K1 O6 151.8(2) . . ? O5A K1 O6 92.6(2) . . ? C20 O2 C31 112.4(16) . . ? C20 O2 K1 109.9(19) . . ? C31 O2 K1 114.1(7) . . ? C21 O3 C22 113.5(12) . . ? C21 O3 K1 118.5(8) . . ? C22 O3 K1 114.0(8) . . ? C24 O4 C23 112.7(12) . . ? C24 O4 K1 111.7(8) . . ? C23 O4 K1 110.2(9) . . ? C26 O5 C25 114.0(10) . . ? C26 O5 K1 118.3(8) . . ? C25 O5 K1 112.9(8) . . ? C27 O6 C28 113.2(12) . . ? C27 O6 K1 111.4(10) . . ? C28 O6 K1 111.4(7) . . ? C30 O7 C29 111.9(10) . . ? C30 O7 K1 114.1(9) . . ? C29 O7 K1 116.3(8) . . ? O2 C20 C21 110(3) . . ? O3 C21 C20 109(2) . . ? O3 C22 C23 108.4(18) . . ? O4 C23 C22 111.4(13) . . ? O4 C23 K1 47.5(6) . . ? C22 C23 K1 80.1(12) . . ? O4 C24 C25 109.6(15) . . ? O4 C24 K1 46.4(6) . . ? C25 C24 K1 79.5(9) . . ? O5 C25 C24 108.9(11) . . ? O5 C26 C27 110.4(12) . . ? O6 C27 C26 109.0(14) . . ? O6 C28 C29 110.2(11) . . ? O7 C29 C28 108.7(12) . . ? O7 C30 C31 107.8(14) . . ? O2 C31 C30 109.0(12) . . ? C31A O2A C20A 110.9(10) . . ? C31A O2A K1 112.9(8) . . ? C20A O2A K1 115.2(8) . . ? C21A O3A C22A 111.8(18) . . ? C21A O3A K1 111.8(16) . . ? C22A O3A K1 116.5(6) . . ? C23A O4A C24A 111.2(14) . . ? C23A O4A K1 117.6(14) . . ? C24A O4A K1 116.2(7) . . ? C26A O5A C25A 111.0(10) . . ? C26A O5A K1 112.2(7) . . ? C25A O5A K1 112.3(7) . . ? C27A O6A C28A 112.2(11) . . ? C27A O6A K1 115.2(6) . . ? C28A O6A K1 112.3(8) . . ? C29A O7A C30A 111.2(10) . . ? C29A O7A K1 118.0(7) . . ? C30A O7A K1 115.3(7) . . ? O2A C20A C21A 109.6(19) . . ? O2A C20A K1 43.4(6) . . ? C21A C20A K1 79.3(17) . . ? O3A C21A C20A 109(3) . . ? O3A C22A C23A 109.2(13) . . ? O4A C23A C22A 107(2) . . ? O4A C24A C25A 108.2(11) . . ? O5A C25A C24A 110.3(11) . . ? O5A C26A C27A 110.0(10) . . ? O6A C27A C26A 109.0(10) . . ? O6A C28A C29A 109.6(13) . . ? O7A C29A C28A 107.7(11) . . ? O7A C30A C31A 107.8(11) . . ? O2A C31A C30A 110.4(13) . . ? O2A C31A K1 45.5(6) . . ? C30A C31A K1 81.3(8) . . ? C35 O8 C32 102.1(7) . . ? C35 O8 K1 110.8(5) . . ? C32 O8 K1 118.0(5) . . ? O8 C32 C33 111.1(7) . . ? C34 C33 C32 98.8(7) . . ? C33 C34 C35 111.0(7) . . ? O8 C35 C34 105.1(7) . . ? O8 C35 K1 46.3(4) . . ? C34 C35 K1 144.7(6) . . ? C36 O9 C39 103.0(7) . . ? C36 O9 K1 107.6(5) . . ? C39 O9 K1 126.5(6) . . ? O9 C36 C37 105.3(7) . . ? O9 C36 K1 49.1(4) . . ? C37 C36 K1 104.8(6) . . ? C36 C37 C38 103.7(7) . . ? C39 C38 C37 104.6(7) . . ? O9 C39 C38 108.4(7) . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.817 _refine_diff_density_min -2.778 _refine_diff_density_rms 0.131