data_hy _audit_creation_date 2017-10-19 _audit_creation_method ; Olex2 1.2 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _shelxl_version_number 2013-2 _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_id_orcid ? _publ_contact_author_name '' _publ_contact_author_phone ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety '0.5(C8 H26 Ag4 B20 N2 S4)' _chemical_formula_sum 'C4 H13 Ag2 B10 N S2' _chemical_formula_weight 463.11 _chemical_melting_point ? _chemical_oxdiff_formula 'C4 H13 Ag2 B10 N S2' _chemical_oxdiff_usercomment st loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 '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' 'Ag' 'Ag' 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system 'orthorhombic' _space_group_IT_number 60 _space_group_name_H-M_alt 'P b c n' _space_group_name_Hall '-P 2n 2ab' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 6.73310(10) _cell_length_b 26.9421(4) _cell_length_c 7.57270(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1373.72(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 2366 _cell_measurement_temperature 200.00(10) _cell_measurement_theta_max 72.3410 _cell_measurement_theta_min 3.2880 _shelx_estimated_absorpt_T_max 0.394 _shelx_estimated_absorpt_T_min 0.192 _exptl_absorpt_coefficient_mu 25.419 _exptl_absorpt_correction_T_max 0.520 _exptl_absorpt_correction_T_min 0.319 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.239 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description irregular _exptl_crystal_F_000 880 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 3 8 -3 0.0404 -1 -10 4 0.0396 -1 9 -4 0.0109 -4 -3 1 0.0279 2 15 1 0.0210 0 -12 3 0.0340 4 -6 1 0.0414 1 -1 5 0.0428 -1 -13 -3 0.0245 1 -17 1 0.0163 _exptl_crystal_size_max 0.097 _exptl_crystal_size_mid 0.058 _exptl_crystal_size_min 0.045 loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 2.9992 7.9967 -2.9966 -0.3339 -0.0053 -0.9704 -0.9998 -9.9939 3.9969 0.7586 0.0053 0.6820 -0.9996 8.9929 -3.9979 -0.9523 -0.0302 -0.2642 -3.9989 -3.0007 0.9974 -0.2113 0.0191 0.9294 1.9986 14.9986 1.0009 -0.0415 0.7974 -0.5902 0.0001 -11.9938 2.9979 0.7753 -0.2153 0.4414 3.9990 -5.9950 1.0011 0.7556 -0.2096 -0.6174 0.9990 -0.9938 4.9976 0.8816 0.5213 0.1983 -0.9987 -13.0007 -2.9992 -0.2002 -0.9462 0.2025 1.0004 -16.9941 0.9993 0.7256 -0.6925 0.1779 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0403 _diffrn_reflns_av_unetI/netI 0.0477 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.980 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 4208 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.980 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 72.781 _diffrn_reflns_theta_min 3.281 _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 200.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w 0.00 58.00 0.50 1.00 -- 45.70 38.00 -90.00 116 2 \w 62.00 134.00 0.50 1.00 -- 45.70 38.00 -90.00 144 3 \w 91.00 134.00 0.50 1.00 -- 45.70 82.00 -30.00 86 4 \w 90.00 127.00 0.50 1.00 -- 45.70 77.00 30.00 74 5 \w 118.00 180.00 0.50 5.00 -- 100.10 82.00 0.00 124 6 \w 85.00 139.00 0.50 5.00 -- 100.10 45.00-150.00 108 7 \w 59.00 169.00 0.50 5.00 -- 100.10 45.00 90.00 220 8 \w 49.00 137.00 0.50 5.00 -- 100.10 -77.00 150.00 176 9 \w 15.00 40.00 0.50 5.00 -- 100.10 -77.00 150.00 50 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB AFC12 (RINC): Kappa single' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.1105543000 _diffrn_orient_matrix_UB_12 -0.0274336000 _diffrn_orient_matrix_UB_13 0.1488535000 _diffrn_orient_matrix_UB_21 -0.0110844000 _diffrn_orient_matrix_UB_22 0.0469081000 _diffrn_orient_matrix_UB_23 0.1158525000 _diffrn_orient_matrix_UB_31 -0.2000793000 _diffrn_orient_matrix_UB_32 -0.0177694000 _diffrn_orient_matrix_UB_33 0.0761462000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Cu) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1231 _reflns_number_total 1352 _reflns_odcompleteness_completeness 99.86 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 0.469 _refine_diff_density_min -0.885 _refine_diff_density_rms 0.131 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 100 _refine_ls_number_reflns 1352 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0354 _refine_ls_R_factor_gt 0.0326 _refine_ls_restrained_S_all 1.045 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+1.6467P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0880 _refine_ls_wR_factor_ref 0.0901 _refine_special_details 'The disordered Ag atom was splitted over two sites with free occupancy and refined isotropically.' _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All B(H) groups At 1.5 times of: All C(H,H,H) groups 2. Others Sof(Ag2B)=0.5*(1-FVAR(2)) Sof(Ag2A)=0.5*FVAR(2) Fixed Sof: H3A(0.5) H3B(0.5) H3C(0.5) 3.a Idealised Me refined as rotating group: C3(H3A,H3B,H3C) 3.b Boron cage BH refined with riding coordinates: B1(H1), B2(H2), B3(H3), B4(H4), B5(H5) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary ? 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.5000 0.28517(2) 0.7500 0.0668(2) Uani 1 2 d S T P A . Ag2B Ag 0.4849(12) 0.2482(5) 0.2397(14) 0.0510(17) Uani 0.241(10) 1 d . . . A 2 Ag2A Ag 0.5000 0.23212(18) 0.2500 0.0493(7) Uani 0.518(19) 2 d S T P A 1 S1 S 0.66570(11) 0.22131(3) 0.55916(10) 0.0304(2) Uani 1 1 d . . . . . N1 N 0.5000 0.36548(15) 0.7500 0.0332(9) Uani 1 2 d S T P . . C1 C 0.5803(4) 0.16489(10) 0.6541(3) 0.0200(5) Uani 1 1 d . . . . . C2 C 0.5000 0.4070(2) 0.7500 0.0399(12) Uani 1 2 d S T P A . C3 C 0.5000 0.4608(2) 0.7500 0.085(3) Uani 1 2 d S T P . . H3A H 0.5631 0.4727 0.6444 0.127 Uiso 0.5 1 calc GR . . A -1 H3B H 0.5713 0.4727 0.8513 0.127 Uiso 0.5 1 calc GR . . A -1 H3C H 0.3657 0.4727 0.7542 0.127 Uiso 0.5 1 calc GR . . A -1 B1 B 0.3314(5) 0.14954(12) 0.6410(4) 0.0241(6) Uani 1 1 d . . . . . H1 H 0.2234 0.1731 0.5711 0.029 Uiso 1 1 calc R . . . . B2 B 0.3280(5) 0.08351(13) 0.6379(5) 0.0329(8) Uani 1 1 d . . . . . H2 H 0.2150 0.0627 0.5636 0.040 Uiso 1 1 calc R . . . . B3 B 0.5783(6) 0.06220(13) 0.6558(5) 0.0349(8) Uani 1 1 d . . . . . H3 H 0.6283 0.0273 0.5951 0.042 Uiso 1 1 calc R . . . . B4 B 0.7345(5) 0.11536(12) 0.6659(5) 0.0281(7) Uani 1 1 d . . . . . H4 H 0.8866 0.1151 0.6130 0.034 Uiso 1 1 calc R . . . . B5 B 0.5211(5) 0.11583(14) 0.5273(5) 0.0284(7) Uani 1 1 d . . . . . H5 H 0.5324 0.1160 0.3824 0.034 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 Ag1 0.0963(4) 0.0206(3) 0.0836(4) 0.000 0.0380(3) 0.000 Ag2B 0.0248(17) 0.083(4) 0.045(3) -0.028(2) -0.0061(17) 0.0094(14) Ag2A 0.0862(18) 0.0435(12) 0.0181(10) 0.000 -0.0024(7) 0.000 S1 0.0313(4) 0.0276(4) 0.0324(4) 0.0078(3) 0.0095(3) -0.0010(3) N1 0.048(2) 0.024(2) 0.0278(19) 0.000 -0.0034(15) 0.000 C1 0.0213(12) 0.0223(13) 0.0165(11) -0.0001(10) 0.0019(9) 0.0021(10) C2 0.058(3) 0.035(3) 0.026(2) 0.000 0.009(2) 0.000 C3 0.157(9) 0.028(3) 0.069(4) 0.000 0.066(5) 0.000 B1 0.0237(14) 0.0233(15) 0.0252(15) 0.0018(12) -0.0042(12) 0.0020(12) B2 0.0351(17) 0.0257(16) 0.0380(18) -0.0051(14) -0.0148(15) -0.0012(14) B3 0.0384(18) 0.0207(16) 0.046(2) -0.0055(15) -0.0140(17) 0.0038(14) B4 0.0270(15) 0.0259(16) 0.0313(17) -0.0038(12) -0.0034(14) 0.0068(13) B5 0.0337(17) 0.0327(18) 0.0187(15) -0.0055(13) -0.0058(13) 0.0041(14) _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 Ag1 S1 2.5088(8) . ? Ag1 S1 2.5088(8) 3_656 ? Ag1 N1 2.164(4) . ? Ag2B Ag2B 0.256(19) 3_655 ? Ag2B S1 2.584(11) 3_655 ? Ag2B S1 2.759(7) 4_456 ? Ag2B S1 2.803(10) . ? Ag2B S1 2.842(10) 2_654 ? Ag2A S1 2.6097(9) 3_655 ? Ag2A S1 2.6097(9) . ? Ag2A S1 2.954(2) 2_654 ? Ag2A S1 2.954(2) 4_456 ? S1 Ag2B 2.584(11) 3_655 ? S1 Ag2B 2.842(10) 2_655 ? S1 Ag2B 2.759(7) 4_556 ? S1 Ag2A 2.955(2) 2_655 ? S1 C1 1.777(3) . ? N1 C2 1.118(7) . ? C1 C1 1.811(5) 3_656 ? C1 B1 1.730(4) . ? C1 B1 1.713(4) 3_656 ? C1 B4 1.693(4) . ? C1 B5 1.682(4) . ? C2 C3 1.450(9) . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? B1 C1 1.713(4) 3_656 ? B1 H1 1.1000 . ? B1 B2 1.779(5) . ? B1 B4 1.784(5) 3_656 ? B1 B5 1.788(5) . ? B2 H2 1.1000 . ? B2 B3 1.780(5) 3_656 ? B2 B3 1.786(5) . ? B2 B4 1.767(5) 3_656 ? B2 B5 1.775(5) . ? B3 B2 1.780(5) 3_656 ? B3 B3 1.774(9) 3_656 ? B3 H3 1.1000 . ? B3 B4 1.778(5) . ? B3 B5 1.784(5) . ? B4 B1 1.784(5) 3_656 ? B4 B2 1.767(5) 3_656 ? B4 H4 1.1000 . ? B4 B5 1.779(5) . ? B5 H5 1.1000 . ? 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 S1 Ag1 S1 93.39(3) 3_656 . ? N1 Ag1 S1 133.304(17) . . ? N1 Ag1 S1 133.303(17) . 3_656 ? Ag2B Ag2B S1 30(3) 3_655 . ? Ag2B Ag2B S1 106(4) 3_655 4_456 ? Ag2B Ag2B S1 69(4) 3_655 2_654 ? Ag2B Ag2B S1 148(3) 3_655 3_655 ? S1 Ag2B S1 148.6(5) 3_655 . ? S1 Ag2B S1 86.5(3) 4_456 . ? S1 Ag2B S1 105.1(3) 3_655 4_456 ? S1 Ag2B S1 145.5(5) 4_456 2_654 ? S1 Ag2B S1 97.5(3) . 2_654 ? S1 Ag2B S1 89.1(3) 3_655 2_654 ? S1 Ag2A S1 167.2(2) 3_655 . ? S1 Ag2A S1 86.23(3) 3_655 2_654 ? S1 Ag2A S1 99.24(4) . 2_654 ? S1 Ag2A S1 129.75(17) 2_654 4_456 ? S1 Ag2A S1 86.23(3) . 4_456 ? S1 Ag2A S1 99.24(4) 3_655 4_456 ? Ag1 S1 Ag2B 97.9(3) . 3_655 ? Ag1 S1 Ag2B 97.28(17) . . ? Ag1 S1 Ag2B 83.8(2) . 2_655 ? Ag1 S1 Ag2B 79.9(2) . 4_556 ? Ag1 S1 Ag2A 76.45(6) . 2_655 ? Ag1 S1 Ag2A 104.48(8) . . ? Ag2B S1 Ag2B 134.89(18) 3_655 4_556 ? Ag2B S1 Ag2B 5.0(4) 4_556 2_655 ? Ag2B S1 Ag2B 2.8(3) 3_655 . ? Ag2B S1 Ag2B 134.4(2) . 2_655 ? Ag2B S1 Ag2B 137.5(2) 4_556 . ? Ag2B S1 Ag2B 131.7(2) 3_655 2_655 ? Ag2A S1 Ag2A 135.81(3) . 2_655 ? C1 S1 Ag1 102.11(9) . . ? C1 S1 Ag2B 117.9(2) . 3_655 ? C1 S1 Ag2B 106.5(3) . 4_556 ? C1 S1 Ag2B 115.4(3) . . ? C1 S1 Ag2B 108.7(2) . 2_655 ? C1 S1 Ag2A 108.67(13) . . ? C1 S1 Ag2A 114.32(12) . 2_655 ? C2 N1 Ag1 180.0 . . ? S1 C1 C1 121.18(9) . 3_656 ? B1 C1 S1 119.66(18) . . ? B1 C1 S1 117.45(18) 3_656 . ? B1 C1 C1 57.79(18) . 3_656 ? B1 C1 C1 58.70(17) 3_656 3_656 ? B1 C1 B1 109.31(19) 3_656 . ? B4 C1 S1 119.83(19) . . ? B4 C1 C1 108.89(18) . 3_656 ? B4 C1 B1 114.1(2) . . ? B4 C1 B1 63.19(18) . 3_656 ? B5 C1 S1 121.2(2) . . ? B5 C1 C1 108.42(19) . 3_656 ? B5 C1 B1 114.2(2) . 3_656 ? B5 C1 B1 63.20(18) . . ? B5 C1 B4 63.65(18) . . ? N1 C2 C3 180.0 . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C1 B1 C1 63.50(18) 3_656 . ? C1 B1 H1 122.0 . . ? C1 B1 H1 121.8 3_656 . ? C1 B1 B2 104.9(2) 3_656 . ? C1 B1 B2 104.6(2) . . ? C1 B1 B4 108.5(2) . 3_656 ? C1 B1 B4 57.86(17) 3_656 3_656 ? C1 B1 B5 57.09(17) . . ? C1 B1 B5 108.1(2) 3_656 . ? B2 B1 H1 124.1 . . ? B2 B1 B4 59.4(2) . 3_656 ? B2 B1 B5 59.7(2) . . ? B4 B1 H1 121.8 3_656 . ? B4 B1 B5 108.1(2) 3_656 . ? B5 B1 H1 122.2 . . ? B1 B2 H2 121.7 . . ? B1 B2 B3 108.0(2) . . ? B1 B2 B3 107.8(2) . 3_656 ? B3 B2 H2 121.8 . . ? B3 B2 H2 122.0 3_656 . ? B3 B2 B3 59.7(3) 3_656 . ? B4 B2 B1 60.42(19) 3_656 . ? B4 B2 H2 120.9 3_656 . ? B4 B2 B3 108.5(2) 3_656 . ? B4 B2 B3 60.2(2) 3_656 3_656 ? B4 B2 B5 109.4(2) 3_656 . ? B5 B2 B1 60.41(19) . . ? B5 B2 H2 121.0 . . ? B5 B2 B3 60.1(2) . . ? B5 B2 B3 108.2(2) . 3_656 ? B2 B3 B2 107.3(3) 3_656 . ? B2 B3 H3 122.2 . . ? B2 B3 H3 122.3 3_656 . ? B2 B3 B5 107.1(2) 3_656 . ? B3 B3 B2 60.3(2) 3_656 3_656 ? B3 B3 B2 60.0(2) 3_656 . ? B3 B3 H3 121.2 3_656 . ? B3 B3 B4 108.5(2) 3_656 . ? B3 B3 B5 108.1(2) 3_656 . ? B4 B3 B2 107.6(2) . . ? B4 B3 B2 59.5(2) . 3_656 ? B4 B3 H3 121.7 . . ? B4 B3 B5 59.93(19) . . ? B5 B3 B2 59.6(2) . . ? B5 B3 H3 122.1 . . ? C1 B4 B1 58.95(17) . 3_656 ? C1 B4 B2 106.3(2) . 3_656 ? C1 B4 B3 105.7(2) . . ? C1 B4 H4 123.9 . . ? C1 B4 B5 57.87(18) . . ? B1 B4 H4 122.2 3_656 . ? B2 B4 B1 60.1(2) 3_656 3_656 ? B2 B4 B3 60.3(2) 3_656 . ? B2 B4 H4 121.6 3_656 . ? B2 B4 B5 107.9(2) 3_656 . ? B3 B4 B1 107.7(2) . 3_656 ? B3 B4 H4 121.9 . . ? B3 B4 B5 60.2(2) . . ? B5 B4 B1 106.2(2) . 3_656 ? B5 B4 H4 122.5 . . ? C1 B5 B1 59.71(17) . . ? C1 B5 B2 106.9(2) . . ? C1 B5 B3 105.9(2) . . ? C1 B5 B4 58.48(17) . . ? C1 B5 H5 123.3 . . ? B1 B5 H5 121.8 . . ? B2 B5 B1 59.91(19) . . ? B2 B5 B3 60.2(2) . . ? B2 B5 B4 108.0(2) . . ? B2 B5 H5 121.6 . . ? B3 B5 B1 107.6(3) . . ? B3 B5 H5 122.2 . . ? B4 B5 B1 107.2(2) . . ? B4 B5 B3 59.88(19) . . ? B4 B5 H5 122.1 . . ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma _refln_scale_group_code 0 2 0 434680 27182 2 0 -2 0 437621 27184.7 4 0 3 0 -20.1857 31.9189 2 0 4 0 179748 11223.2 2 0 5 0 38.5605 43.3277 2 0 6 0 270763 16902.8 2 0 7 0 41.758 50.4155 2 0 8 0 61121.3 3844.53 2 0 9 0 -21.096 52.6024 2 0 10 0 690.631 88.5996 2 0 11 0 49.7761 45.5133 2 0 12 0 44070.3 2795.31 2 0 13 0 38.1234 56.6635 2 0 14 0 68591.1 4329.5 2 0 15 0 21.6076 53.6371 2 0 -16 0 84431 5364.91 7 0 16 0 88666.2 5413.77 2 0 -16 0 86427 5363.02 8 0 -17 0 13.657 34.0203 7 0 -17 0 20.0427 29.7529 8 0 17 0 12.5548 51.2295 2 0 -18 0 67985.5 4179.8 8 0 -18 0 65175.4 4183.1 7 0 18 0 67645.9 4237.56 2 0 19 0 -14.2993 53.4691 2 0 -19 0 -15.7961 37.1641 7 0 -19 0 -3.12195 31.4108 8 0 -20 0 25875.9 1678.06 7 0 20 0 27522.7 1739.06 2 0 -20 0 26866.3 1672.87 8 0 -21 0 -13.5843 42.1298 7 0 21 0 46.8674 52.5603 2 0 22 0 253.1 75.3612 2 0 -22 0 327.881 59.3418 7 0 -23 0 10.1338 43.7526 7 0 23 0 -16.1182 47.4179 2 0 -24 0 2691.32 201.512 7 0 -25 0 5.36277 50.4634 7 0 -26 0 4499.26 313.013 7 0 -27 0 26.9191 51.8176 7 0 -28 0 13811.4 890.821 7 0 -29 0 -9.65425 48.5618 7 0 -30 0 19504.3 1240.05 7 0 -31 0 -29.8625 39.8713 7 0 -32 0 10588.1 677.708 7 0 0 1 -6.68785 10.3043 1 0 -1 1 -4.93055 10.0574 1 0 1 1 12.1226 14.6164 1 0 -2 -1 459.106 36.963 3 0 2 1 438.666 42.4578 1 0 3 1 39.2616 28.3099 2 0 4 1 79184.2 4956.77 2 0 -5 -1 8.25358 40.4061 4 0 5 -1 -5.70165 25.0528 2 0 -6 -1 166129 10616 4 0 6 -1 172806 10609.5 2 0 -7 -1 -6.37965 47.1366 4 0 7 -1 9.22001 39.9849 2 0 -8 -1 142698 8624.92 4 0 8 -1 134423 8609.72 2 0 -9 -1 -39.8862 62.5082 4 0 9 -1 -12.7379 42.5563 2 0 9 1 -9.60846 65.6057 2 0 -10 -1 139044 8529.83 4 0 10 -1 119085 8489.55 2 0 -11 -1 -88.4004 79.7409 4 0 11 1 98.499 68.6665 2 0 11 -1 -8.02732 50.7339 2 0 12 -1 28234.9 1870.89 2 0 12 1 30612.1 1883.92 2 0 13 -1 -9.49067 45.1633 2 0 13 1 52.6023 54.9723 2 0 14 1 5796.48 439.536 2 0 14 -1 6455.01 439.068 2 0 15 -1 43.4403 53.9557 2 0 15 1 35.2917 55.1939 2 0 -16 -1 322.702 40.2563 8 0 -16 1 230.223 46.2326 7 0 16 1 274.195 71.4304 2 0 -16 -1 194.462 39.0254 7 0 16 -1 228.321 68.946 2 0 -17 -1 16.2416 32.7889 7 0 -17 1 8.23301 34.5858 7 0 -17 1 19.6069 30.8375 8 0 -17 -1 11.702 29.0452 8 0 17 1 39.2806 47.7812 2 0 17 -1 -48.4111 49.3786 2 0 -18 1 6803.48 426.222 8 0 -18 1 6468.08 433.433 7 0 18 -1 6363.66 473.553 2 0 -18 -1 6491.99 428.659 7 0 -18 -1 6722.46 426.402 8 0 18 1 5621.32 472.27 2 0 -19 -1 -31.8705 33.3098 8 0 -19 -1 -22.9828 35.2291 7 0 19 1 14.4528 57.7757 2 0 -19 1 13.8136 41.5036 7 0 19 -1 13.4691 54.9543 2 0 -20 1 414.284 60.9143 7 0 -20 -1 439.26 54.88 7 0 -21 -1 -35.6829 41.6555 7 0 21 1 16.3933 59.819 2 0 -21 1 20.3506 44.5176 7 0 -22 1 9276.66 620.034 7 0 -22 -1 9756.77 617.141 7 0 22 1 9070.14 675.863 2 0 -23 1 38.8067 52.7755 7 0 23 1 54.3343 64.4343 2 0 -23 -1 4.91213 42.4468 7 0 -24 -1 12025 776.357 7 0 24 1 11672.2 838.184 2 0 -24 1 12046.4 780.483 7 0 -25 1 75.7779 62.9808 7 0 -25 -1 25.81 50.6208 7 0 -26 1 868.869 95.0495 7 0 -26 -1 864.465 91.413 7 0 -27 1 5.45402 55.2751 7 0 -27 -1 70.9004 52.4844 7 0 -28 -1 1456.56 126.462 7 0 -28 1 1527.49 129.737 7 0 -29 -1 -49.5715 50.2878 7 0 -29 1 38.2552 51.9143 7 0 -30 1 4110.49 284.662 7 0 -30 -1 4184.86 283.815 7 0 -31 -1 -24.0342 35.454 7 0 -31 1 -10.9169 38.3864 7 0 -32 -1 1979.6 141.474 7 0 0 2 368122 22953.8 1 0 -1 2 7.6647 21.0584 1 0 1 2 6.58803 27.675 1 0 -2 -2 170070 10560.2 3 0 2 2 167729 10566.9 1 0 -2 2 169428 10559.2 1 0 -3 2 -5.00553 19.3754 1 0 -3 -2 -5.27583 20.8702 3 0 4 2 109327 6827.81 2 0 -4 2 107867 6814.44 1 0 -4 -2 110544 6817.36 3 0 5 2 48.3866 44.7899 2 0 6 2 69547.3 4373.03 2 0 7 2 -25.8772 55.8807 2 0 -7 -2 -22.0526 46.4809 4 0 8 2 18740.6 1212.82 2 0 -8 -2 18392.7 1201.22 4 0 -9 -2 -28.7462 48.2169 4 0 9 2 -11.6591 74.9193 2 0 -10 -2 8315.34 531.511 4 0 10 2 6610.3 528.717 2 0 11 2 77.6998 78.3907 2 0 -11 -2 13.2363 57.1881 4 0 -12 -2 396.159 103.956 4 0 -13 -2 19.0986 85.3604 4 0 -14 -2 4972.31 426.485 4 0 -15 2 15.6946 53.8389 7 0 -15 -2 -25.3774 94.8957 4 0 -15 -2 -6.5666 31.4953 7 0 -15 -2 -32.9567 31.7943 8 0 15 2 -40.6138 57.4103 2 0 16 2 6542.96 488.345 2 0 -16 2 6171.17 445.758 7 0 -16 -2 7023.63 432.985 8 0 -16 -2 6617.7 435.52 7 0 -17 2 16.9064 50.7882 7 0 17 2 14.8356 58.0524 2 0 -17 -2 -14.9098 34.9422 7 0 -17 -2 2.9674 30.8167 8 0 -18 -2 265.478 47.301 7 0 -18 2 304.925 67.869 7 0 18 2 204.441 81.8409 2 0 19 2 16.3429 61.1075 2 0 -19 -2 -16.3563 36.2431 7 0 -19 -2 19.3945 33.4659 8 0 -19 2 -5.85275 52.5301 7 0 -20 -2 391.588 58.4317 7 0 20 2 321.213 88.4404 2 0 -20 -2 390.231 52.1932 8 0 -20 2 433.096 72.8097 7 0 -21 2 54.0034 54.7401 7 0 -21 -2 -31.7655 46.2488 7 0 21 2 -17.4416 56.9268 2 0 -22 -2 519.157 67.8649 7 0 22 2 475.218 100.346 2 0 -22 2 471.242 79.0455 7 0 -23 -2 -34.0112 42.883 7 0 -23 2 30.2265 55.588 7 0 23 2 94.1818 72.0885 2 0 -24 2 6127.09 411.861 7 0 24 2 5270.13 461.455 2 0 -24 -2 6190.48 405.588 7 0 -25 2 29.4054 58.9751 7 0 -25 -2 9.79974 45.9453 7 0 -26 -2 8997.35 589.216 7 0 -26 2 9016.73 595.423 7 0 -27 2 21.3368 52.2333 7 0 -27 -2 4.60419 47.0772 7 0 -28 2 4375.64 298.559 7 0 -28 -2 4233.5 294.167 7 0 -29 -2 42.3883 42.7312 7 0 -30 -2 724.016 70.2253 7 0 -31 -2 -2.91451 30.8233 7 0 -32 -2 385.617 41.8865 7 0 0 3 39.3073 24.8341 1 0 -1 3 -22.3415 22.772 1 0 1 3 32.4134 31.171 1 0 -2 3 124893 7884.55 1 0 -2 -3 127551 7886.03 3 0 -3 -3 4.15178 24.2107 3 0 -3 3 27.8377 24.7299 1 0 -4 3 97697.4 5860.56 1 0 4 3 92462.9 5877.26 2 0 -4 -3 90335.5 5860.99 3 0 -5 -3 -19.0347 31.551 3 0 5 3 57.21 56.1937 2 0 -5 3 -15.5377 21.2722 1 0 6 3 178402 11268.2 2 0 -6 3 180702 11239.4 1 0 7 3 64.9298 63.0644 2 0 -7 3 8.72778 24.9446 1 0 8 3 190793 11956.2 2 0 9 3 -14.1721 79.2766 2 0 -9 -3 23.4279 64.1174 4 0 10 3 147301 10300 2 0 -10 -3 181223 10302 4 0 11 3 -16.3114 85.2242 2 0 -11 -3 -14.6034 59.5844 4 0 -12 -3 107700 5968.42 4 0 -12 -3 93339.4 5875.19 7 0 12 3 88389.4 5946.86 2 0 -13 -3 57.5257 76.6898 4 0 -13 -3 40.0138 28.6589 7 0 13 3 32.1588 71.9043 2 0 -14 -3 38616.2 2368.8 7 0 -14 -3 40865 2480.48 4 0 14 3 37067.9 2437.81 2 0 -14 -3 36782.6 2365.61 8 0 -15 -3 7.19523 35.2546 7 0 -15 -3 34.404 28.0111 8 0 15 3 49.1533 73.2367 2 0 -15 -3 -26.3663 103.183 4 0 -16 -3 3086.35 191.588 8 0 16 3 2603.84 251.009 2 0 -16 -3 2392.34 194.06 7 0 -16 -3 3066.98 321.735 4 0 -17 -3 -33.1616 111.566 4 0 -17 -3 50.4217 40.2893 7 0 -17 -3 33.937 32.8398 8 0 17 3 -51.4012 73.9828 2 0 -18 -3 2186.55 154.344 8 0 -18 -3 2122.26 163.298 7 0 -19 -3 -18.0306 42.271 7 0 -20 -3 6487.1 430.814 7 0 -21 3 54.5656 65.8723 7 0 21 3 -38.1866 64.2575 2 0 -21 -3 69.417 45.8155 7 0 -22 -3 19211.5 1185.74 7 0 22 3 17552.2 1254.57 2 0 -22 3 18150.1 1195.36 7 0 -23 -3 18.6308 44.9813 7 0 -24 -3 15791.3 1010.02 7 0 -25 -3 49.0846 48.1235 7 0 -26 -3 8028.58 524.98 7 0 -27 -3 -23.3121 40.126 7 0 -28 -3 3304.85 227.906 7 0 -29 -3 -31.3508 34.2794 7 0 -30 -3 97.7904 31.4717 7 0 -31 -3 27.7984 24.5496 7 0 0 -4 142929 8947.73 3 0 -1 4 -7.71983 33.3337 1 0 -1 -4 20.2263 29.6282 3 0 1 4 16.4584 48.8841 2 0 2 4 151254 9187.83 2 0 -2 -4 143550 9171.21 3 0 3 4 78.6958 54.0646 2 0 4 4 128257 8052.86 2 0 5 4 60.1458 55.648 2 0 6 4 64038.7 4064.51 2 0 7 4 88.7656 70.6027 2 0 -8 -4 23106.3 1472.74 7 0 8 4 23771.9 1555.86 2 0 8 4 24252.8 1486.07 6 0 -9 -4 137.9 71.8176 4 0 9 4 -18.0467 85.8598 2 0 9 4 -21.5862 40.7765 6 0 -9 -4 -1.94405 17.1575 7 0 -10 -4 138.105 24.597 7 0 10 4 146.775 45.462 6 0 10 4 227.486 90.6996 2 0 11 4 -77.7332 44.1588 6 0 11 4 -56.9087 81.91 2 0 -11 -4 -17.8712 74.3622 4 0 -11 -4 6.88003 22.874 7 0 12 4 13159.6 837.58 6 0 -12 -4 12680.6 821.977 7 0 -12 -4 14951.7 926.218 4 0 12 4 12718 905.591 2 0 -13 -4 -131.317 83.7768 4 0 -13 -4 11.4632 27.6221 7 0 13 4 -18.6547 64.5999 2 0 -14 -4 3908.52 352.147 4 0 14 4 3679.21 324.388 2 0 -14 -4 3726.17 251.859 7 0 15 4 18.5439 67.6657 2 0 -15 -4 11.1081 36.2535 7 0 -15 -4 -82.1267 94.7657 4 0 -16 -4 5940.86 523.547 4 0 16 4 6743.78 481.611 2 0 -16 -4 5914.28 401.286 7 0 -17 -4 18.103 42.7529 7 0 -17 -4 -34.8632 113.786 4 0 17 4 19.1598 64.4611 2 0 -18 -4 3229.51 232.386 7 0 18 4 3287.88 298.012 2 0 -18 -4 3757.67 387.707 4 0 19 4 -20.0404 67.4549 2 0 -19 -4 -41.7278 49.0825 7 0 20 4 1548.85 181.783 2 0 -20 -4 1474.47 124.221 7 0 -21 -4 -18.0389 44.016 7 0 -22 -4 1091.58 98.62 7 0 -23 -4 24.9863 42.6032 7 0 -24 -4 1517.69 121.884 7 0 -25 -4 41.4015 38.5655 7 0 -26 -4 4630.64 309.53 7 0 -27 -4 -3.09061 32.7829 7 0 -28 -4 4837.35 317.218 7 0 -29 -4 -22.6069 23.7356 7 0 0 5 -14.7312 42.9749 6 0 1 5 9.85209 42.5364 6 0 -1 5 -4.80576 39.7956 6 0 -2 5 30494.1 1880.35 6 0 2 -5 26468.1 1907.09 3 0 2 5 30675.2 1882.24 6 0 -3 5 55.6944 43.8644 6 0 3 5 -4.89635 43.0568 6 0 4 5 5286.12 358.481 6 0 5 5 9.94299 43.8836 6 0 5 5 19.6172 76.7673 2 0 6 5 8543.86 609.386 2 0 6 5 7799.34 523.694 6 0 -7 -5 25.6417 21.6552 7 0 7 5 86.0468 78.5094 2 0 7 5 -5.20693 47.5235 6 0 -8 -5 5824.33 376.082 7 0 8 5 5698.41 472.254 2 0 9 5 21.2895 71.6217 2 0 -9 -5 -81.3255 74.1885 4 0 -9 -5 19.758 25.8081 7 0 10 5 3949.04 357.662 2 0 -10 -5 5003.68 382.197 4 0 10 5 4378.93 298.469 6 0 -10 -5 4108.96 277.52 7 0 11 5 -20.0878 63.4838 2 0 -11 -5 -22.6306 71.5188 4 0 -11 -5 33.265 28.9765 7 0 11 5 -6.07747 55.8883 6 0 12 5 13398.8 924.071 2 0 -12 -5 13095.3 833.178 7 0 -12 -5 12804.8 937.258 4 0 -13 -5 13.0903 31.9506 7 0 13 5 -97.3584 76.202 2 0 -13 -5 104.891 90.782 4 0 14 5 6442.92 512.891 2 0 -14 -5 6657.91 440.896 7 0 -15 -5 7.9394 41.5023 7 0 -15 -5 60.791 96.0619 4 0 15 5 38.4239 64.6467 2 0 -16 -5 299.113 54.2796 7 0 -16 -5 234.397 129.533 4 0 16 5 348.343 91.2969 2 0 -17 -5 -72.1568 106.167 4 0 -17 -5 -46.4421 46.6304 7 0 17 5 -19.3637 63.2464 2 0 -18 -5 -18.6013 46.9475 7 0 -19 -5 -31.6678 44.9491 7 0 -20 -5 231.136 53.8919 7 0 -21 -5 32.6362 40.271 7 0 -22 -5 117.998 40.4468 7 0 -23 -5 -3.49935 36.3416 7 0 -24 -5 615.45 63.0746 7 0 -25 -5 -14.7591 32.6831 7 0 -26 -5 2044.35 143.553 7 0 -27 -5 42.6351 23.8699 7 0 0 6 71244.7 4478.73 6 0 -1 6 90.0872 66.5237 6 0 1 6 127.735 68.5975 6 0 -2 6 73898.4 5041.39 6 0 2 6 88051.7 5047.68 6 0 3 6 34.1713 66.702 6 0 -3 6 19.9772 57.2663 6 0 4 6 77361.8 4857.88 6 0 -5 -6 17.5222 31.0825 7 0 5 6 6.77303 60.7967 6 0 6 6 32016 2057.99 6 0 -6 -6 32579.2 2035.86 7 0 -7 -6 -8.92294 29.1224 7 0 7 6 27.3032 62.018 6 0 8 6 10584.9 712.858 6 0 -8 -6 11831.3 812.251 4 0 -8 -6 10778.9 690.062 7 0 -9 -6 -3.06178 30.6008 7 0 -9 -6 25.8228 81.6036 4 0 9 6 -48.0546 65.8024 6 0 -10 -6 402.985 50.4381 7 0 -10 -6 346.105 115.532 4 0 -11 -6 110.684 93.1014 4 0 -11 -6 13.3557 31.6882 7 0 -12 -6 1987.85 250.605 4 0 -12 -6 1921.1 143.243 7 0 -13 -6 -30.2031 95.4481 4 0 -13 -6 -11.1023 34.174 7 0 -14 -6 4237.93 288.034 7 0 -15 -6 55.4879 46.4621 7 0 -16 -6 7375.89 486.143 7 0 -17 -6 8.93512 46.1119 7 0 -18 -6 1086.61 97.7983 7 0 -19 -6 -27.4961 45.0166 7 0 -20 -6 2978.73 207.946 7 0 -21 -6 45.1905 37.1666 7 0 -22 -6 7302.48 471.776 7 0 -23 -6 12.6994 28.2742 7 0 -24 -6 246.725 34.4993 7 0 0 7 17.7036 76.443 6 0 1 7 8.91958 72.0777 6 0 -1 7 60.8787 73.7758 6 0 2 7 14269 761.476 6 0 -2 7 9287.06 737.995 6 0 -3 -7 3.16855 34.1034 7 0 3 7 8.6018 79.7146 6 0 -4 -7 8524.89 557.068 7 0 4 7 9019.3 590.643 6 0 -5 -7 -32.0441 34.1253 7 0 5 7 8.01077 77.0765 6 0 -6 -7 11749.9 743.437 7 0 6 7 11352.9 769.316 6 0 -7 -7 12.8558 33.8977 7 0 -8 -7 23742.2 1497.64 7 0 -9 -7 6.6931 35.4995 7 0 -10 -7 25851.8 1630.8 7 0 -11 -7 98.6488 38.9484 7 0 -12 -7 12222 781.895 7 0 -13 -7 -3.74504 41.6746 7 0 -14 -7 4492.88 303.579 7 0 -15 -7 -3.96835 44.5142 7 0 -16 -7 4616.29 310.203 7 0 -17 -7 10.2466 37.9105 7 0 -18 -7 543.524 58.2634 7 0 -19 -7 21.3546 31.3639 7 0 -20 -7 869.819 69.8424 7 0 -21 -7 35.6143 20.9202 7 0 0 -8 12146.3 772.652 7 0 1 -8 13.7751 32.1067 7 0 -1 -8 -13.7245 31.2751 7 0 -2 -8 4477.62 295.295 7 0 -3 -8 2.67852 29.9662 7 0 -4 -8 1929.6 137.011 7 0 -5 -8 -8.04092 30.4646 7 0 -6 -8 3548.15 237.172 7 0 -7 -8 -19.2261 32.1088 7 0 -8 -8 3130.71 211.723 7 0 -9 -8 69.1264 32.4316 7 0 -10 -8 2926.3 199.414 7 0 -11 -8 25.9336 31.8462 7 0 -12 -8 2015.23 143.947 7 0 -13 -8 5.58672 32.3148 7 0 -14 -8 280.332 39.5562 7 0 -15 -8 -10.9289 27.5797 7 0 -16 -8 223.692 29.8342 7 0 0 -9 3.46682 21.0742 7 0 -1 -9 1.74066 20.9698 7 0 1 -9 -3.45006 19.9549 7 0 -2 -9 108.939 24.3162 7 0 2 -9 143.283 25.3015 7 0 -3 -9 24.6134 21.1027 7 0 3 -9 30.3185 21.7533 7 0 -4 -9 1415.03 100.328 7 0 4 -9 1448.97 99.8792 7 0 -5 -9 12.1509 20.7696 7 0 5 -9 -1.62234 20.208 7 0 6 -9 4285.88 284.504 7 0 -6 -9 4589.47 286.027 7 0 7 -9 29.1711 17.5281 7 0 -7 -9 3.42503 20.8039 7 0 8 -9 4160.76 266.939 7 -1 0 0 2.75789 23.3858 3 1 1 0 3150.55 209.663 1 -1 1 0 3294.29 213.207 3 -1 2 0 16.1251 18.6958 3 1 2 0 10.9944 12.9719 1 1 3 0 744.858 55.7492 1 -1 3 0 582.79 62.4423 2 1 4 0 -23.5603 22.0512 1 1 5 0 21122.7 1331.81 1 1 6 0 -3.33378 30.534 2 1 7 0 9573.02 620.917 2 1 8 0 11.4519 44.0798 2 -1 8 0 8.02732 62.8259 2 1 9 0 9763.37 585.694 2 -1 9 0 7548.34 585.631 2 1 10 0 16.6982 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148.175 34.0829 8 -6 -1 -2 155.07 41.7369 8 -6 1 2 173.038 34.7387 8 -6 1 -2 139.467 39.3074 8 6 1 2 85.7212 56.7372 1 6 -1 2 192.025 68.9526 1 -6 -2 2 4506.82 304.286 8 -6 -2 -2 4766.93 310.165 8 -6 2 2 4458.76 304.001 8 -6 2 -2 4840.4 308.743 8 -6 -3 2 425.927 47.2047 8 -6 -3 -2 340.211 53.1973 8 -6 3 2 324.189 43.5036 8 -6 3 -2 352.099 49.869 8 -6 4 -2 4295.41 297.707 8 -6 -4 -2 4681.49 345.706 5 -6 -4 2 4398.28 295.497 8 -6 -4 -2 4698.66 302.67 8 -6 -5 -2 107.131 43.7739 8 -6 -5 -2 213.834 96.2777 5 -6 -6 -2 3496.73 273.698 5 -6 -6 -2 3238.36 230.407 8 -6 -7 -2 236.769 54.1462 8 -6 -7 -2 440.315 103.115 5 -6 -8 -2 2549.64 219.204 5 -6 -8 -2 2439.62 180.988 8 -6 -9 -2 694.234 78.4935 8 -6 -9 -2 550.117 112.925 5 -6 -10 -2 2258.2 201.222 5 -6 10 2 2235.03 156.972 9 -6 -10 -2 2211.22 171.935 8 -6 -11 -2 171.232 60.2691 8 -6 -11 -2 313.318 96.6668 5 -6 11 2 207.084 37.2223 9 -6 -12 -2 1743.51 181.279 5 -6 12 -2 2290.23 152.937 9 -6 12 2 1926.78 145.197 9 -6 -12 -2 2090.02 161.116 8 -6 -13 -2 15.0057 57.312 8 -6 -13 -2 8.21034 76.4031 5 -6 13 -2 3.72538 41.0485 9 -6 13 2 55.9651 33.3217 9 -6 -14 -2 325.56 72.5395 8 -6 14 -2 290.091 51.307 9 -6 14 2 258.491 42.7781 9 -6 -15 -2 -40.6439 59.7887 8 -6 -15 -2 36.5681 74.0567 5 -6 15 -2 -21.211 40.2853 9 -6 15 2 -5.85013 30.8503 9 -6 -16 -2 328.816 68.9907 8 -6 -16 -2 420.485 84.2639 5 -6 16 -2 403.202 52.6118 9 -6 16 2 292.302 43.8025 9 -6 -17 -2 62.8642 49.6651 8 -6 17 -2 -44.79 35.5592 9 -6 17 2 27.9313 29.5934 9 -6 18 -2 3970.96 264.033 9 -6 18 2 3999.17 262.145 9 -6 19 2 364.495 38.9291 9 -6 20 2 1491.27 103.298 9 -6 0 -3 -13.2919 32.4332 8 -6 -1 -3 87.7039 34.8375 8 -6 1 -3 69.3148 37.4488 8 6 2 3 4677.81 309.156 6 -6 -2 -3 4701.16 308.496 8 -6 2 -3 4496.4 306.864 8 -6 -3 -3 3.53177 36.0304 8 -6 3 -3 13.0529 33.5091 8 6 3 3 48.9535 35.3293 6 -6 -4 -3 4878.64 393.296 5 6 4 3 5703.06 350.844 6 -6 -4 -3 5237.34 351.28 8 -6 4 -3 5097.33 348.525 8 -6 -5 -3 3.70686 41.0693 8 -6 5 -3 39.4211 33.8502 8 -6 -5 -3 95.8209 95.1796 5 -6 -6 -3 7812.3 565.907 5 -6 -6 -3 8281.17 529.354 8 -6 6 -3 8106.89 525.706 8 -6 -7 -3 43.8234 45.4063 8 -6 7 -3 6.74717 36.0127 8 -6 -7 -3 -10.0137 92.4451 5 -6 8 -3 15394.6 943.356 8 -6 -8 -3 14308.1 977.371 5 -6 -8 -3 14363.3 946.61 8 -6 -9 -3 179.606 55.1463 8 -6 -9 -3 165.027 83.679 5 -6 -10 -3 12719.3 877.113 5 -6 -10 -3 13557.4 852.797 8 -6 -11 -3 217.158 60.109 8 -6 -11 -3 259.439 86.4903 5 -6 -12 -3 7192.7 511.719 5 -6 -12 -3 7603.56 492.905 8 -6 -13 -3 160.696 60.0418 8 -6 -13 -3 149.626 79.4855 5 -6 -14 -3 4079.45 250.108 5 -6 -14 -3 2701.16 222.581 8 -6 -15 -3 200.667 55.1617 8 -6 -15 -3 392.101 78.7889 5 -6 -16 -3 173.342 47.8301 8 -6 -16 -3 89.9335 64.2249 5 -6 -17 -3 -31.3163 34.8452 8 -6 -17 -3 80.9115 59.3764 5 -6 -18 -3 150.409 33.3173 8 -6 -19 -3 -11.2634 24.2282 8 -6 -20 -3 111.63 21.2597 8 6 0 4 15043.5 927.639 6 -6 0 -4 14156.6 922.043 8 -6 -1 -4 82.6982 35.367 8 -6 1 -4 77.1222 34.8681 8 -6 -1 -4 118.536 98.1869 5 6 1 4 130.799 40.667 6 6 -1 4 35.7006 41.2645 6 -6 -2 -4 8723.2 624.935 5 6 2 4 9449.71 589.261 6 6 -2 4 9748.36 592.796 6 -6 -2 -4 8780.13 584.872 8 -6 2 -4 8872.8 583.996 8 -6 -3 -4 215.19 42.2215 8 -6 3 -4 181.644 37.806 8 -6 -3 -4 143.165 95.2522 5 6 3 4 237.326 44.717 6 -6 -4 -4 5250.68 392.762 5 6 4 4 5663.43 353.603 6 -6 -4 -4 5277.37 350.879 8 -6 4 -4 5142.75 347.821 8 -6 -5 -4 482.871 60.7925 8 -6 5 -4 545.037 55.4347 8 -6 -5 -4 517.037 111.534 5 6 5 4 581.411 59.5642 6 -6 -6 -4 3776.62 288.124 5 -6 -6 -4 3741.45 247.317 8 -6 6 -4 3494.61 241.662 8 -6 -7 -4 637.122 69.8205 8 -6 -7 -4 832.489 120.335 5 -6 7 -4 678.036 61.9411 8 -6 -8 -4 1825.88 176.326 5 -6 -8 -4 1749.15 135.078 8 -6 -9 -4 426.081 58.8018 8 -6 -9 -4 356.177 92.9513 5 -6 -10 -4 314.361 54.5675 8 -6 -10 -4 247.726 92.5448 5 -6 -11 -4 320.505 56.0057 8 -6 -11 -4 493.706 90.5547 5 -6 -12 -4 85.9037 42.7192 8 -6 -12 -4 13.5482 71.3322 5 -6 -13 -4 14.6856 37.3629 8 -6 -13 -4 -74.8965 66.5963 5 -6 -14 -4 156.566 35.1934 8 -6 -14 -4 125.972 64.737 5 -6 -15 -4 20.6909 23.964 8 -6 -15 -4 10.3914 53.1318 5 -6 -16 -4 73.0324 23.6455 8 -6 -16 -4 138.579 54.084 5 6 -16 4 84.5885 26.2881 6 6 -17 4 27.4113 20.6623 6 6 0 5 14.5389 38.5644 6 -6 -1 -5 489.984 107.672 5 6 1 5 709.458 67.999 6 6 -1 5 644.971 69.8192 6 -6 -2 -5 122.168 91.5452 5 6 2 5 64.2173 37.0078 6 6 -2 5 50.4759 43.2741 6 -6 -3 -5 680.137 115.773 5 6 3 5 823.968 76.6158 6 6 -3 5 1022.1 86.8677 6 6 4 5 71.6239 35.0488 6 6 -4 5 96.2841 45.848 6 -6 -5 -5 297.272 90.6396 5 6 5 5 313.848 44.0151 6 6 -5 5 293.765 54.828 6 6 6 5 65.6897 29.7122 6 6 -6 5 27.4354 43.551 6 -6 -7 -5 82.2953 82.2846 5 -6 -8 -5 -13.9598 69.2893 5 -6 -9 -5 239.306 75.3645 5 6 -9 5 145.534 43.5038 6 -6 -10 -5 70.9684 67.3953 5 6 -10 5 6.43461 35.242 6 -6 -11 -5 156.533 62.0446 5 6 -11 5 188.083 38.2765 6 -6 -12 -5 68.0488 54.8167 5 6 -12 5 98.6516 31.9263 6 -6 -13 -5 437.14 68.1708 5 6 -13 5 577.006 50.5944 6 -6 -14 -5 158.776 45.0752 5 6 -14 5 267.495 31.5534 6 6 0 6 16023.7 1015.16 6 -6 -1 -6 161.872 73.9952 5 6 1 6 149.088 36.5492 6 6 -1 6 136.644 38.9085 6 -6 -2 -6 7101.94 539.567 5 6 2 6 8063.17 521.233 6 6 -2 6 8807.04 525.926 6 -6 -3 -6 74.7947 64.1491 5 6 3 6 117.096 32.7912 6 6 -3 6 138.448 40.6161 6 -6 -4 -6 4591.13 319.672 5 6 4 6 4418 295.379 6 6 -4 6 4663.35 301.407 6 -6 -5 -6 113.557 58.8434 5 -6 -6 -6 3071.82 224.789 5 -6 -7 -6 161.838 53.4547 5 6 -7 6 205.451 37.5666 6 -6 -8 -6 1241.41 97.5311 5 6 -8 6 915.878 78.8926 6 -7 0 0 -61.8026 32.5175 8 -7 -1 0 403.535 48.1294 8 -7 1 0 235.661 42.5793 8 -7 -2 0 34.5365 33.9566 8 -7 2 0 74.8558 35.7845 8 -7 -3 0 38.1413 34.4717 8 -7 3 0 31.2824 31.4378 8 -7 -4 0 9.66604 35.9501 8 -7 4 0 -9.49496 32.9699 8 -7 -5 0 204.524 44.9039 8 -7 5 0 145.063 41.1374 8 -7 -6 0 -9.89758 37.6984 8 -7 6 0 -19.727 34.7836 8 -7 -7 0 334.794 51.1982 8 -7 7 0 324.392 48.47 8 -7 -8 0 24.2002 41.0844 8 -7 8 0 10.2243 37.1142 8 -7 -9 0 1095.04 93.7495 8 -7 -10 0 24.8515 41.0973 8 -7 -11 0 733.851 73.4922 8 -7 -12 0 -7.15164 42.1817 8 -7 -13 0 474.93 59.8951 8 -7 -14 0 -36.9608 38.3478 8 -7 -15 0 424.294 49.1454 8 -7 -16 0 1.96921 25.3031 8 -7 -17 0 88.6885 21.0051 8 -7 0 1 14.1033 28.3755 8 -7 0 -1 -31.792 37.4121 8 -7 -1 1 1081.63 81.9837 8 -7 -1 -1 993.743 84.5487 8 -7 1 1 928.487 80.0821 8 -7 1 -1 986.797 84.1573 8 -7 -2 1 5.74947 29.857 8 -7 -2 -1 22.582 36.6641 8 -7 2 1 -5.65481 29.0924 8 -7 2 -1 12.7219 38.0527 8 -7 -3 -1 670.393 66.379 8 -7 3 1 589.046 60.196 8 -7 -3 1 735.757 62.9046 8 -7 -4 1 1154.45 92.6753 8 -7 -4 -1 1200.6 96.1244 8 -7 4 1 1143.68 91.162 8 -7 -5 1 1517.16 110.876 8 -7 -5 -1 1426.02 113.505 8 -7 5 1 1433.47 109.143 8 -7 -6 1 1933.61 142.416 8 -7 -6 -1 1990.12 145.349 8 -7 6 1 2007.53 141.9 8 -7 -7 1 1162.52 96.0917 8 -7 -7 -1 1279.31 101.738 8 -7 7 1 1220.02 96.1976 8 -7 8 1 2837.97 188.726 8 -7 -8 1 2689.52 188.799 8 -7 -8 -1 2607.33 190.572 8 -7 9 1 2478.27 167.651 8 -7 -9 1 2304.02 167.537 8 -7 -9 -1 2323.61 170.848 8 -7 10 1 3378.49 210.326 8 -7 -10 1 2864.83 208.363 8 -7 -10 -1 2900.65 212.056 8 -7 -11 1 3596.73 252.654 8 -7 -11 -1 3947.35 257.727 8 -7 -12 1 407.978 53.806 8 -7 -12 -1 402.973 59.0718 8 -7 -13 1 3007.82 204.085 8 -7 -13 -1 3042.25 211.985 8 -7 -14 -1 23.1573 40.3341 8 -7 -15 -1 4111.2 272.92 8 -7 -16 -1 205.924 35.9952 8 -7 17 1 859.904 63.4801 8 -7 17 -1 933.517 67.2054 8 -7 -17 -1 759.335 64.2331 8 -7 0 -2 269.838 45.9127 8 -7 -1 -2 856.515 77.3811 8 -7 1 -2 921.593 77.7531 8 -7 -2 -2 567.455 60.5593 8 -7 2 -2 564.539 58.0504 8 -7 -3 -2 1221.47 96.6322 8 -7 3 2 1206.29 90.1984 8 -7 3 -2 1172.43 95.2789 8 -7 -4 -2 1806.53 133.493 8 -7 4 2 1776.44 127.133 8 -7 4 -2 1855.36 132.624 8 -7 -5 -2 290.439 47.3231 8 -7 5 2 281.595 37.6245 8 -7 5 -2 304.374 45.6376 8 -7 -6 -2 180.123 45.0675 8 -7 6 2 158.955 31.8228 8 -7 6 -2 217.872 42.6704 8 -7 -7 -2 1020.11 87.3464 8 -7 7 2 955.38 77.1927 8 -7 7 -2 1024.18 85.4761 8 -7 -8 -2 20.434 42.5523 8 -7 8 2 30.555 26.9199 8 -7 8 -2 41.2308 36.3744 8 -7 -9 -2 1276.05 103.167 8 -7 9 2 1144.74 91.8872 8 -7 9 -2 1335.56 100.16 8 -7 -10 -2 72.9353 43.1351 8 -7 10 2 88.9584 28.7657 8 -7 10 -2 137.599 38.8477 8 -7 -11 -2 497.212 60.6785 8 -7 11 2 378.89 43.0022 8 -7 11 -2 427.13 52.2406 8 -7 -12 -2 423.734 56.3884 8 -7 12 2 320.905 37.0286 8 -7 12 -2 300.03 45.6023 8 -7 13 -2 8.07732 30.9943 8 -7 14 -2 41.025 28.8504 8 -7 15 -2 30.8968 24.0226 8 -7 16 -2 78.2887 21.3117 8 -7 0 -3 51.3623 31.0267 8 7 0 3 18.104 28.3864 6 7 -1 3 2710.62 174.338 6 -7 -1 -3 2423.91 173.173 8 -7 1 -3 2416.81 172.299 8 7 -2 3 2027.01 139.448 6 -7 -2 -3 1833.54 137.617 8 -7 2 -3 1952.84 137.885 8 7 -3 3 2732.22 176.854 6 -7 -3 -3 2379.22 172.692 8 -7 3 -3 2453.89 172.371 8 -7 -4 -3 11.3298 31.6914 8 -7 4 -3 -23.9938 29.3496 8 -7 -5 -3 2482.37 178.654 8 -7 5 -3 2672.13 177.495 8 -7 -6 -3 328.866 47.2114 8 -7 6 -3 312.133 42.8846 8 -7 -7 -3 2636.41 180.08 8 -7 7 -3 2539.35 176.804 8 -7 -8 -3 76.6671 37.3894 8 -7 8 -3 50.5625 30.9006 8 -7 -9 -3 1780.54 132.185 8 -7 9 -3 1729.43 127.281 8 -7 -9 -3 1974.93 151.588 5 -7 -10 -3 62.2212 37.6305 8 -7 10 -3 36.8277 27.3316 8 -7 -10 -3 140.557 55.0735 5 -7 -11 -3 1081.98 82.6039 8 -7 11 -3 875.282 73.3237 8 -7 -12 -3 121.018 34.3564 8 -7 12 -3 110.414 25.3514 8 -7 -13 -3 913.398 72.3611 8 -7 -14 -3 122.398 24.588 8 7 0 4 7102.78 450.644 6 -7 0 -4 6918.52 449.785 8 -7 -1 -4 70.0633 28.5005 8 -7 1 -4 8.95124 27.3182 8 7 -1 4 43.4719 28.7914 6 7 -2 4 3059.1 187.32 6 -7 -2 -4 2564.72 182.68 8 -7 2 -4 2592.44 181.46 8 -7 -3 -4 14.2687 29.0064 8 7 -3 4 31.3169 34.3234 6 -7 -4 -4 392.633 46.3004 8 7 -4 4 505.21 53.0499 6 -7 -5 -4 -16.8451 29.1927 8 7 -5 4 41.0437 34.3353 6 -7 -6 -4 494.132 50.7873 8 7 -6 4 485.714 54.169 6 -7 -7 -4 -14.0132 28.0809 8 7 -7 4 45.9612 31.2786 6 -7 -8 -4 114.983 30.0861 8 7 -8 4 88.9975 34.1244 6 7 -9 4 7.89713 28.9003 6 7 -10 4 205.926 35.1466 6 -8 0 0 507.528 48.3924 8 -8 -1 0 22.9189 25.1631 8 -8 1 0 -6.31662 27.1683 8 -8 -2 0 934.218 75.8617 8 -8 2 0 1052.6 76.9559 8 -8 -3 0 -10.3526 26.0168 8 -8 3 0 34.3724 25.2281 8 -8 -4 0 658.841 60.8605 8 -8 4 0 828.848 62.832 8 -8 -5 0 -4.03009 26.0564 8 -8 5 0 23.3002 23.7065 8 -8 -6 0 1222.23 95.259 8 -8 6 0 1461.27 97.7041 8 -8 -7 0 5.77246 22.7319 8 -8 7 0 35.7486 23.4046 8 -8 8 0 2129.42 144.149 8 -8 0 1 -10.4655 20.5773 8 -8 0 -1 34.8084 26.3305 8 -8 -1 1 482.354 45.8034 8 -8 1 -1 579.407 50.9255 8 -8 1 1 501.829 45.7625 8 -8 -1 -1 581.267 50.7354 8 -8 -2 1 604.634 53.0496 8 -8 -2 -1 743.738 59.4944 8 -8 2 1 662.24 54.4722 8 -8 2 -1 714.545 59.0708 8 -8 -3 -1 1455.13 101.998 8 -8 3 1 1304.98 97.5121 8 -8 3 -1 1468.89 102.127 8 -8 -4 -1 389.217 41.7587 8 -8 4 -1 439.516 42.5965 8 -8 -5 -1 589.092 58.427 8 -8 5 -1 827.356 61.6784 8 -8 -6 -1 662.206 56.7319 8 -8 6 -1 624.797 56.2188 8 -8 -7 -1 395.337 41.865 8 -8 7 -1 394.859 42.3283 8 -8 -8 -1 176.895 30.4433 8 -8 8 -1 232.88 32.1014 8 -8 0 -2 3061.48 203.54 8 -8 -1 -2 299.831 38.1454 8 -8 1 -2 327.275 38.442 8 -8 -2 -2 3200.8 220.756 8 -8 2 -2 3506.69 221.729 8 -8 -3 -2 -10.2252 25.0393 8 -8 3 -2 41.2093 27.7361 8 -8 -4 -2 2290.33 158.649 8 -8 4 -2 2410.74 159.171 8 -8 -5 -2 862.05 65.5287 8 -8 5 -2 777.558 65.1355 8 -8 -6 -2 1476.8 104.53 8 _iucr_refine_instructions_details ; TITL hy_a.res in Pbcn REM Old TITL HY in Pbcn REM SHELXT solution in Pbcn REM R1 0.288, Rweak 0.025, Alpha 0.075, Orientation as input REM Formula found by SHELXT: C2 B10 N3 S2 Ag2 CELL 1.54184 6.7331 26.9421 7.5727 90 90 90 ZERR 4 0.0001 0.0004 0.0001 0 0 0 LATT 1 SYMM 0.5-X,0.5-Y,0.5+Z SYMM -X,+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Ag B N S UNIT 16 52 8 40 4 8 L.S. 10 0 0 PLAN 5 SIZE 0.045 0.058 0.097 BOND $H list 4 fmap 2 53 acta REM REM REM WGHT 0.041000 1.646700 FVAR 2.03695 0.51822 AG1 3 0.500000 0.285175 0.750000 10.50000 0.09628 0.02057 = 0.08364 0.00000 0.03801 0.00000 PART 2 AG2B 3 0.484913 0.248194 0.239705 -20.50000 0.02477 0.08285 = 0.04549 -0.02796 -0.00606 0.00944 PART 0 PART 1 AG2A 3 0.500000 0.232125 0.250000 20.50000 0.08616 0.04348 = 0.01815 0.00000 -0.00243 0.00000 PART 0 S1 6 0.665698 0.221306 0.559157 11.00000 0.03133 0.02761 = 0.03239 0.00779 0.00953 -0.00101 N1 5 0.500000 0.365484 0.750000 10.50000 0.04756 0.02444 = 0.02775 0.00000 -0.00337 0.00000 C1 1 0.580343 0.164890 0.654081 11.00000 0.02135 0.02227 = 0.01645 -0.00010 0.00193 0.00210 C2 1 0.500000 0.406974 0.750000 10.50000 0.05834 0.03514 = 0.02632 0.00000 0.00863 0.00000 C3 1 0.500000 0.460782 0.750000 10.50000 0.15691 0.02849 = 0.06852 0.00000 0.06631 0.00000 PART -1 AFIX 137 H3A 2 0.563051 0.472659 0.644442 10.50000 -1.50000 H3B 2 0.571290 0.472659 0.851329 10.50000 -1.50000 H3C 2 0.365659 0.472659 0.754230 10.50000 -1.50000 AFIX 0 PART 0 B1 4 0.331368 0.149535 0.640981 11.00000 0.02375 0.02328 = 0.02516 0.00181 -0.00415 0.00204 AFIX 153 H1 2 0.223428 0.173059 0.571087 11.00000 -1.20000 AFIX 0 B2 4 0.327961 0.083513 0.637884 11.00000 0.03514 0.02566 = 0.03798 -0.00509 -0.01485 -0.00123 AFIX 153 H2 2 0.214993 0.062688 0.563576 11.00000 -1.20000 AFIX 0 B3 4 0.578285 0.062204 0.655789 11.00000 0.03841 0.02074 = 0.04554 -0.00550 -0.01402 0.00379 AFIX 153 H3 2 0.628281 0.027278 0.595094 11.00000 -1.20000 AFIX 0 B4 4 0.734466 0.115364 0.665875 11.00000 0.02701 0.02592 = 0.03125 -0.00385 -0.00341 0.00682 AFIX 153 H4 2 0.886643 0.115054 0.613042 11.00000 -1.20000 AFIX 0 B5 4 0.521051 0.115834 0.527296 11.00000 0.03371 0.03266 = 0.01871 -0.00550 -0.00576 0.00412 AFIX 153 H5 2 0.532444 0.116047 0.382393 11.00000 -1.20000 AFIX 0 HKLF 4 REM hy_a.res in Pbcn REM R1 = 0.0326 for 1231 Fo > 4sig(Fo) and 0.0354 for all 1352 data REM 100 parameters refined using 0 restraints END WGHT 0.0410 1.6468 REM Highest difference peak 0.469, deepest hole -0.885, 1-sigma level 0.131 Q1 1 0.4958 0.2645 0.1108 11.00000 0.05 0.47 Q2 1 0.5000 0.3228 0.7500 10.50000 0.05 0.38 Q3 1 0.5177 0.0207 0.5897 11.00000 0.05 0.33 Q4 1 0.3356 0.1166 0.6315 11.00000 0.05 0.32 Q5 1 1.0000 0.1168 0.7500 10.50000 0.05 0.32 REM The information below was added by Olex2. REM REM R1 = 0.0326 for 1231 Fo > 4sig(Fo) and 0.0354 for all 4717 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.47, deepest hole -0.89 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0354 REM R1_gt = 0.0326 REM wR_ref = 0.0901 REM GOOF = 1.045 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 4717 REM Reflections_gt = 1231 REM Parameters = n/a REM Hole = -0.89 REM Peak = 0.47 REM Flack = n/a ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 3.135 _oxdiff_exptl_absorpt_empirical_full_min 0.557