#======================================================================= data_global _audit_update_record ; 2011-04-15 # Formatted by publCIF ; #======================================================================= _audit_creation_method 'Jana2006 Version : 09/03/2011' # 1. PROCESSING SUMMARY (IUCr Office 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_paper_category ? _journal_techeditor_notes ? _journal_coden_ASTM ? _journal_name_full 'Acta Crystallographica Section C' _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 2. SUBMISSION DETAILS _publ_contact_author_name ? _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_requested_journal 'Acta Crystallographica Section C' _publ_requested_category ? _publ_contact_letter ? #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; Title (type here to add) ; _publ_section_title_footnote . loop_ _publ_author_name _publ_author_footnote _publ_author_address ? # name ; ? # footnote ; ; ? # address ; #======================================================================= # 4. TEXT _publ_section_synopsis . _publ_section_abstract ; (type here to add abstract) ; _publ_section_comment ; (type here to add) ; _publ_section_introduction ? _publ_section_experimental ? _publ_section_exptl_prep ; (type here to add preparation details) ; _publ_section_exptl_refinement ; (type here to add refinement details) ; _publ_section_exptl_solution ? _publ_section_discussion ? _publ_section_acknowledgements ; (type here to add acknowledgements) ; _publ_section_references ; Petricek, V., Dusek, M. & Palatinus, L. (2006). Jana2006. Structure Determination Software Programs. Institute of Physics, Praha, Czech Republic. Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786--790. # enable this reference if Diamond ver. 2 was used for visualization #Brandenburg, K. (1999). DIAMOND. Version. 2.1c. #Crystal Impact GbR, Bonn, Germany. # enable this reference if Diamond ver. 3 was used for visualization #Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3. #Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany. # enable this reference if SIR97 was used for solving of the structure #Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C., #Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997). #SIR97. A Package for Crystal Structure Solution by Direct Methods #and Refinement, Bari, Rome, Italy. # use this reference if SIR2002 was used for solving of the structure #Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C., #Polidori, G., Spagna, R. #SIR2002: the program, J. Appl. Cryst, (2003). 36, 1103. # enable this reference if bond valences were calculated #Brown, I. D. (1996). J. Appl. Cryst. 29, 479--480. # enable this reference if X-SHAPE wase used for crystal shape refinement #Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany. # enable this reference if Flack coefficient was refined #Flack, H. D. (1983). Acta Cryst. A39, 876--881. ; _publ_section_figure_captions ; ; _publ_section_table_legends ? #======================================================================= data_I #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety 'Al0.293 In2.373 S4' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Al0.293 In2.373 S4' _chemical_formula_weight 408.6 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m' _symmetry_space_group_name_Hall '-F 4vw 2vw 3' _symmetry_Int_Tables_number 227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+3/4,-y+1/4,z+1/2 3 -x+1/4,y+1/2,-z+3/4 4 x+1/2,-y+3/4,-z+1/4 5 z,x,y 6 z+1/2,-x+3/4,-y+1/4 7 -z+3/4,-x+1/4,y+1/2 8 -z+1/4,x+1/2,-y+3/4 9 y,z,x 10 -y+1/4,z+1/2,-x+3/4 11 y+1/2,-z+3/4,-x+1/4 12 -y+3/4,-z+1/4,x+1/2 13 y+3/4,x+1/4,-z+1/2 14 -y,-x,-z 15 y+1/4,-x+1/2,z+3/4 16 -y+1/2,x+3/4,z+1/4 17 x+3/4,z+1/4,-y+1/2 18 -x+1/2,z+3/4,y+1/4 19 -x,-z,-y 20 x+1/4,-z+1/2,y+3/4 21 z+3/4,y+1/4,-x+1/2 22 z+1/4,-y+1/2,x+3/4 23 -z+1/2,y+3/4,x+1/4 24 -z,-y,-x 25 -x,-y,-z 26 x+1/4,y+3/4,-z+1/2 27 x+3/4,-y+1/2,z+1/4 28 -x+1/2,y+1/4,z+3/4 29 -z,-x,-y 30 -z+1/2,x+1/4,y+3/4 31 z+1/4,x+3/4,-y+1/2 32 z+3/4,-x+1/2,y+1/4 33 -y,-z,-x 34 y+3/4,-z+1/2,x+1/4 35 -y+1/2,z+1/4,x+3/4 36 y+1/4,z+3/4,-x+1/2 37 -y+1/4,-x+3/4,z+1/2 38 y,x,z 39 -y+3/4,x+1/2,-z+1/4 40 y+1/2,-x+1/4,-z+3/4 41 -x+1/4,-z+3/4,y+1/2 42 x+1/2,-z+1/4,-y+3/4 43 x,z,y 44 -x+3/4,z+1/2,-y+1/4 45 -z+1/4,-y+3/4,x+1/2 46 -z+3/4,y+1/2,-x+1/4 47 z+1/2,-y+1/4,-x+3/4 48 z,y,x 49 x,y+1/2,z+1/2 50 -x+3/4,-y+3/4,z 51 -x+1/4,y,-z+1/4 52 x+1/2,-y+1/4,-z+3/4 53 z,x+1/2,y+1/2 54 z+1/2,-x+1/4,-y+3/4 55 -z+3/4,-x+3/4,y 56 -z+1/4,x,-y+1/4 57 y,z+1/2,x+1/2 58 -y+1/4,z,-x+1/4 59 y+1/2,-z+1/4,-x+3/4 60 -y+3/4,-z+3/4,x 61 y+3/4,x+3/4,-z 62 -y,-x+1/2,-z+1/2 63 y+1/4,-x,z+1/4 64 -y+1/2,x+1/4,z+3/4 65 x+3/4,z+3/4,-y 66 -x+1/2,z+1/4,y+3/4 67 -x,-z+1/2,-y+1/2 68 x+1/4,-z,y+1/4 69 z+3/4,y+3/4,-x 70 z+1/4,-y,x+1/4 71 -z+1/2,y+1/4,x+3/4 72 -z,-y+1/2,-x+1/2 73 -x,-y+1/2,-z+1/2 74 x+1/4,y+1/4,-z 75 x+3/4,-y,z+3/4 76 -x+1/2,y+3/4,z+1/4 77 -z,-x+1/2,-y+1/2 78 -z+1/2,x+3/4,y+1/4 79 z+1/4,x+1/4,-y 80 z+3/4,-x,y+3/4 81 -y,-z+1/2,-x+1/2 82 y+3/4,-z,x+3/4 83 -y+1/2,z+3/4,x+1/4 84 y+1/4,z+1/4,-x 85 -y+1/4,-x+1/4,z 86 y,x+1/2,z+1/2 87 -y+3/4,x,-z+3/4 88 y+1/2,-x+3/4,-z+1/4 89 -x+1/4,-z+1/4,y 90 x+1/2,-z+3/4,-y+1/4 91 x,z+1/2,y+1/2 92 -x+3/4,z,-y+3/4 93 -z+1/4,-y+1/4,x 94 -z+3/4,y,-x+3/4 95 z+1/2,-y+3/4,-x+1/4 96 z,y+1/2,x+1/2 97 x+1/2,y,z+1/2 98 -x+1/4,-y+1/4,z 99 -x+3/4,y+1/2,-z+1/4 100 x,-y+3/4,-z+3/4 101 z+1/2,x,y+1/2 102 z,-x+3/4,-y+3/4 103 -z+1/4,-x+1/4,y 104 -z+3/4,x+1/2,-y+1/4 105 y+1/2,z,x+1/2 106 -y+3/4,z+1/2,-x+1/4 107 y,-z+3/4,-x+3/4 108 -y+1/4,-z+1/4,x 109 y+1/4,x+1/4,-z 110 -y+1/2,-x,-z+1/2 111 y+3/4,-x+1/2,z+1/4 112 -y,x+3/4,z+3/4 113 x+1/4,z+1/4,-y 114 -x,z+3/4,y+3/4 115 -x+1/2,-z,-y+1/2 116 x+3/4,-z+1/2,y+1/4 117 z+1/4,y+1/4,-x 118 z+3/4,-y+1/2,x+1/4 119 -z,y+3/4,x+3/4 120 -z+1/2,-y,-x+1/2 121 -x+1/2,-y,-z+1/2 122 x+3/4,y+3/4,-z 123 x+1/4,-y+1/2,z+3/4 124 -x,y+1/4,z+1/4 125 -z+1/2,-x,-y+1/2 126 -z,x+1/4,y+1/4 127 z+3/4,x+3/4,-y 128 z+1/4,-x+1/2,y+3/4 129 -y+1/2,-z,-x+1/2 130 y+1/4,-z+1/2,x+3/4 131 -y,z+1/4,x+1/4 132 y+3/4,z+3/4,-x 133 -y+3/4,-x+3/4,z 134 y+1/2,x,z+1/2 135 -y+1/4,x+1/2,-z+3/4 136 y,-x+1/4,-z+1/4 137 -x+3/4,-z+3/4,y 138 x,-z+1/4,-y+1/4 139 x+1/2,z,y+1/2 140 -x+1/4,z+1/2,-y+3/4 141 -z+3/4,-y+3/4,x 142 -z+1/4,y+1/2,-x+3/4 143 z,-y+1/4,-x+1/4 144 z+1/2,y,x+1/2 145 x+1/2,y+1/2,z 146 -x+1/4,-y+3/4,z+1/2 147 -x+3/4,y,-z+3/4 148 x,-y+1/4,-z+1/4 149 z+1/2,x+1/2,y 150 z,-x+1/4,-y+1/4 151 -z+1/4,-x+3/4,y+1/2 152 -z+3/4,x,-y+3/4 153 y+1/2,z+1/2,x 154 -y+3/4,z,-x+3/4 155 y,-z+1/4,-x+1/4 156 -y+1/4,-z+3/4,x+1/2 157 y+1/4,x+3/4,-z+1/2 158 -y+1/2,-x+1/2,-z 159 y+3/4,-x,z+3/4 160 -y,x+1/4,z+1/4 161 x+1/4,z+3/4,-y+1/2 162 -x,z+1/4,y+1/4 163 -x+1/2,-z+1/2,-y 164 x+3/4,-z,y+3/4 165 z+1/4,y+3/4,-x+1/2 166 z+3/4,-y,x+3/4 167 -z,y+1/4,x+1/4 168 -z+1/2,-y+1/2,-x 169 -x+1/2,-y+1/2,-z 170 x+3/4,y+1/4,-z+1/2 171 x+1/4,-y,z+1/4 172 -x,y+3/4,z+3/4 173 -z+1/2,-x+1/2,-y 174 -z,x+3/4,y+3/4 175 z+3/4,x+1/4,-y+1/2 176 z+1/4,-x,y+1/4 177 -y+1/2,-z+1/2,-x 178 y+1/4,-z,x+1/4 179 -y,z+3/4,x+3/4 180 y+3/4,z+1/4,-x+1/2 181 -y+3/4,-x+1/4,z+1/2 182 y+1/2,x+1/2,z 183 -y+1/4,x,-z+1/4 184 y,-x+3/4,-z+3/4 185 -x+3/4,-z+1/4,y+1/2 186 x,-z+3/4,-y+3/4 187 x+1/2,z+1/2,y 188 -x+1/4,z,-y+1/4 189 -z+3/4,-y+1/4,x+1/2 190 -z+1/4,y,-x+1/4 191 z,-y+3/4,-x+3/4 192 z+1/2,y+1/2,x _cell_length_a 10.6990(7) _cell_length_b 10.6990(7) _cell_length_c 10.6990(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1224.70(14) loop_ _jana_cell_twin_matrix_id _jana_cell_twin_volume_fraction _jana_cell_twin_matrix_1_1 _jana_cell_twin_matrix_1_2 _jana_cell_twin_matrix_1_3 _jana_cell_twin_matrix_2_1 _jana_cell_twin_matrix_2_2 _jana_cell_twin_matrix_2_3 _jana_cell_twin_matrix_3_1 _jana_cell_twin_matrix_3_2 _jana_cell_twin_matrix_3_3 ? ? ? ? ? ? ? ? ? ? ? _cell_formula_units_Z 8 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 293 _cell_special_details ? _exptl_crystal_density_diffrn 4.4308 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 1473 _exptl_absorpt_coefficient_mu 10.161 _exptl_crystal_description block _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.120 _exptl_crystal_size_rad 0.100 _exptl_crystal_colour ? _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details 'Jana2006 (Petricek, Dusek & Palatinus, 2000)' _exptl_absorpt_correction_T_min 0.2295 _exptl_absorpt_correction_T_max 0.2853 #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_source ? _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Nonius CCD' _diffrn_detector ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_method Phi-omega-scan _diffrn_measurement_specimen_support ? _diffrn_reflns_number 3412 _diffrn_reflns_theta_min 6.61 _diffrn_reflns_theta_max 34.85 _diffrn_reflns_theta_full 34.85 _diffrn_measured_fraction_theta_max 0.98 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0836 _diffrn_reflns_av_sigmaI/netI 0.0201 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? #======================================================================= # 8. REFINEMENT DATA _refine_special_details ? _reflns_number_total 155 _reflns_number_gt 121 _reflns_threshold_expression 'I>2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0474 _refine_ls_wR_factor_gt 0.1086 _refine_ls_R_factor_all 0.0640 _refine_ls_wR_factor_ref 0.1144 _refine_ls_goodness_of_fit_ref 1.57 _refine_ls_goodness_of_fit_gt 1.70 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 155 _refine_ls_number_parameters 8 _refine_ls_number_restraints 0 _refine_ls_number_constraints 4 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.001936I^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0105 _refine_ls_shift/su_mean 0.0036 _refine_diff_density_max 2.66 _refine_diff_density_min -2.45 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source In -0.7276 1.3100 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'unknown' _computing_cell_refinement 'unknown' _computing_data_reduction 'unknown' _computing_structure_solution 'unknown' _computing_structure_refinement ? _computing_molecular_graphics 'unknown' _computing_publication_material ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Inoh In 0.5 0.5 0.5 Uani 0.0269(3) 16 0.901(4) d . . . Aloh Al 0.5 0.5 0.5 Uani 0.0269(3) 16 0.099(4) d . . . Intd In 0.125 0.125 0.125 Uani 0.0147(4) 8 0.572(4) d . . . Altd Al 0.125 0.125 0.125 Uani 0.0147(4) 8 0.095(4) d . . . S S 0.25678(17) 0.25678(17) 0.25678(17) Uani 0.0193(3) 32 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Inoh In 0.0269(5) 0.0269(5) 0.0269(5) -0.0001(4) -0.0001(4) -0.0001(4) Aloh Al 0.0269(5) 0.0269(5) 0.0269(5) -0.0001(4) -0.0001(4) -0.0001(4) Intd In 0.0147(8) 0.0147(8) 0.0147(8) 0 0 0 Altd Al 0.0147(8) 0.0147(8) 0.0147(8) 0 0 0 S S 0.0193(6) 0.0193(6) 0.0193(6) 0.0002(7) 0.0002(7) 0.0002(7) #======================================================================= # 10. 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 Inoh S . 50_555 2.6043(19) ? Inoh S . 147_555 2.6043(19) ? Inoh S . 100_555 2.6043(19) ? Inoh S . 109_556 2.6043(19) ? Inoh S . 63_565 2.6043(19) ? Inoh S . 160_655 2.6043(19) ? Aloh S . 50_555 2.6043(19) ? Aloh S . 147_555 2.6043(19) ? Aloh S . 100_555 2.6043(19) ? Aloh S . 109_556 2.6043(19) ? Aloh S . 63_565 2.6043(19) ? Aloh S . 160_655 2.6043(19) ? Intd S . . 2.4420(19) ? Intd S . 98_555 2.4420(19) ? Intd S . 51_555 2.4420(19) ? Intd S . 148_555 2.4420(19) ? Altd S . . 2.4420(19) ? Altd S . 98_555 2.4420(19) ? Altd S . 51_555 2.4420(19) ? Altd S . 148_555 2.4420(19) ? 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 S Inoh S 50_555 . 147_555 86.77(6) ? S Inoh S 50_555 . 100_555 86.77(6) ? S Inoh S 50_555 . 109_556 180.0(5) ? S Inoh S 50_555 . 63_565 93.23(6) ? S Inoh S 50_555 . 160_655 93.23(6) ? S Inoh S 147_555 . 100_555 86.77(6) ? S Inoh S 147_555 . 109_556 93.23(6) ? S Inoh S 147_555 . 63_565 180.0(5) ? S Inoh S 147_555 . 160_655 93.23(6) ? S Inoh S 100_555 . 109_556 93.23(6) ? S Inoh S 100_555 . 63_565 93.23(6) ? S Inoh S 100_555 . 160_655 180.0(5) ? S Inoh S 109_556 . 63_565 86.77(6) ? S Inoh S 109_556 . 160_655 86.77(6) ? S Inoh S 63_565 . 160_655 86.77(6) ? S Aloh S 50_555 . 147_555 86.77(6) ? S Aloh S 50_555 . 100_555 86.77(6) ? S Aloh S 50_555 . 109_556 180.0(5) ? S Aloh S 50_555 . 63_565 93.23(6) ? S Aloh S 50_555 . 160_655 93.23(6) ? S Aloh S 147_555 . 100_555 86.77(6) ? S Aloh S 147_555 . 109_556 93.23(6) ? S Aloh S 147_555 . 63_565 180.0(5) ? S Aloh S 147_555 . 160_655 93.23(6) ? S Aloh S 100_555 . 109_556 93.23(6) ? S Aloh S 100_555 . 63_565 93.23(6) ? S Aloh S 100_555 . 160_655 180.0(5) ? S Aloh S 109_556 . 63_565 86.77(6) ? S Aloh S 109_556 . 160_655 86.77(6) ? S Aloh S 63_565 . 160_655 86.77(6) ? S Intd S . . 98_555 109.47(6) ? S Intd S . . 51_555 109.47(6) ? S Intd S . . 148_555 109.47(6) ? S Intd S 98_555 . 51_555 109.47(6) ? S Intd S 98_555 . 148_555 109.47(6) ? S Intd S 51_555 . 148_555 109.47(6) ? S Altd S . . 98_555 109.47(6) ? S Altd S . . 51_555 109.47(6) ? S Altd S . . 148_555 109.47(6) ? S Altd S 98_555 . 51_555 109.47(6) ? S Altd S 98_555 . 148_555 109.47(6) ? S Altd S 51_555 . 148_555 109.47(6) ? 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 ? ? ? ? ? ? ? ? ? ? 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 ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 2 2 40550.15 34697.16 357.52 o 3 3 1 10623.22 10726.97 152.63 o 3 3 3 87438.49 88170.58 760.94 o 4 0 0 505089.72 490592.31 1503.22 o 4 2 2 27032.74 26051.20 232.35 o 4 4 0 769612.38 802298.00 1809.99 o 4 4 2 68.32 1483.23 152.85 o 4 4 4 226329.33 219151.94 1126.80 o 5 1 1 156958.00 160331.75 501.59 o 5 3 1 16470.39 15733.80 156.36 o 5 3 3 87236.92 89332.30 436.36 o 5 5 1 20843.51 20284.08 278.68 o 5 5 3 84227.56 87914.29 520.91 o 5 5 5 82409.57 89943.47 944.09 o 6 2 0 19254.58 18109.30 242.67 o 6 2 2 24585.33 23272.28 283.51 o 6 4 2 17404.47 17193.98 181.62 o 6 4 4 37.91 298.67 220.93 < 6 6 0 15960.86 16343.66 404.08 o 6 6 2 12173.86 11965.55 298.01 o 6 6 4 8311.80 8144.60 251.23 o 6 6 6 6285.50 6860.55 570.32 o 7 1 1 4415.93 5059.11 177.22 o 7 3 1 47579.68 47445.18 287.25 o 7 3 3 388.32 1616.97 206.21 o 7 5 1 49428.63 51728.85 307.01 o 7 5 3 2061.48 2824.60 172.39 o 7 5 5 3869.93 4521.73 325.02 o 7 7 1 85.30 486.65 297.57 < 7 7 3 14992.12 15081.35 392.66 o 7 7 5 18317.32 17666.13 413.30 o 7 7 7 492.48 1607.97 1069.05 < 8 0 0 419458.66 445847.88 1979.97 o 8 2 2 13219.67 14357.74 310.75 o 8 4 0 125284.78 123008.51 678.81 o 8 4 2 127.18 5.49 187.33 < 8 4 4 255285.33 271619.34 1073.23 o 8 6 2 8072.15 7578.01 231.03 o 8 6 4 81.51 1112.53 241.13 o 8 6 6 7488.60 7980.77 417.25 o 8 8 0 163777.16 172308.94 1425.91 o 8 8 2 280.90 1049.51 433.51 o 8 8 4 45827.52 44232.75 673.76 o 8 8 6 184.58 290.54 503.12 < 8 8 8 73661.51 76787.86 1570.42 o 9 1 1 11220.37 10866.42 246.40 o 9 3 1 51336.07 52687.00 375.75 o 9 3 3 4324.27 4048.91 312.28 o 9 5 1 51669.92 54279.59 442.29 o 9 5 3 6180.38 5759.66 264.63 o 9 5 5 8367.33 8990.31 406.27 o 9 7 1 2202.26 2005.02 287.91 o 9 7 3 20692.98 21197.65 380.80 o 9 7 5 21379.34 22239.47 522.89 o 9 7 7 247.17 1393.41 638.18 o 9 9 1 5010.34 3818.98 639.94 o 9 9 3 22683.13 23437.65 737.66 o 9 9 5 23818.40 26456.82 738.54 o 9 9 7 1104.86 686.27 885.90 < 9 9 9 2492.69 4216.69 677.93 o 10 2 0 9779.96 9073.32 363.89 o 10 2 2 6334.39 5516.99 392.44 o 10 4 2 6405.22 6996.05 304.60 o 10 4 4 15.36 704.50 395.51 < 10 6 0 4106.99 3684.36 467.33 o 10 6 2 3562.75 3751.34 357.74 o 10 6 4 7270.58 7614.68 414.18 o 10 6 6 2175.20 2775.84 606.12 o 10 8 2 5030.14 3878.06 465.57 o 10 8 4 34.99 -470.84 502.68 < 10 8 6 2389.41 3142.59 483.14 o 10 8 8 80.66 671.34 1185.00 < 10 10 0 5588.31 5466.04 1186.54 o 10 10 2 1430.11 2430.84 720.97 o 10 10 4 1574.16 920.82 712.63 < 10 10 6 976.74 1412.08 1536.38 < 10 10 8 3136.22 2556.24 477.43 o 11 1 1 17496.19 17582.03 435.92 o 11 3 1 3.34 134.40 287.91 < 11 3 3 9627.04 10010.60 500.05 o 11 5 1 336.30 114.42 410.89 < 11 5 3 11936.37 12178.35 405.84 o 11 5 5 13070.62 15356.30 695.06 o 11 7 1 6689.96 6519.72 507.07 o 11 7 3 464.59 971.55 489.95 < 11 7 5 14.56 -283.07 449.54 < 11 7 7 2391.68 2299.51 845.49 o 11 9 1 9377.44 8924.64 593.38 o 11 9 3 82.04 1545.82 599.31 o 11 9 5 258.71 707.58 661.68 < 11 9 7 4548.20 4438.06 389.80 o 11 9 9 5043.60 4946.01 576.25 o 11 11 1 333.83 1249.35 1156.45 < 11 11 3 1821.01 1449.85 359.50 o 11 11 5 2688.86 3018.07 568.78 o 11 11 7 704.84 1350.37 676.83 < 12 0 0 45611.07 44177.85 1300.30 o 12 2 2 5130.54 5927.44 577.57 o 12 4 0 108346.60 112143.85 1155.36 o 12 4 2 108.36 200.28 426.48 < 12 4 4 28525.36 25053.08 734.37 o 12 6 2 4149.72 3742.78 550.78 o 12 6 4 71.62 -433.51 662.34 < 12 6 6 2468.13 1643.55 1044.89 < 12 8 0 17980.76 16374.40 879.53 o 12 8 2 248.93 486.43 593.82 < 12 8 4 50683.82 51154.36 799.15 o 12 8 6 165.63 679.69 323.48 o 12 8 8 7219.99 6624.03 699.67 o 12 10 2 2089.39 2006.34 230.37 o 12 10 4 31.57 585.69 289.00 o 12 10 6 2307.50 2129.32 432.85 o 12 12 0 24933.96 23603.23 854.93 o 12 12 2 226.98 1323.80 549.90 o 13 1 1 23385.28 23188.61 989.11 o 13 3 1 2273.95 2579.73 506.42 o 13 3 3 15658.03 14494.56 783.12 o 13 5 1 3125.09 2830.09 601.73 o 13 5 3 15976.62 17411.39 751.28 o 13 5 5 16683.64 17794.38 1032.38 o 13 7 1 10755.77 11246.34 692.20 o 13 7 3 445.86 879.97 560.22 < 13 7 5 686.31 743.59 293.40 o 13 7 7 5382.45 4626.48 552.97 o 13 9 1 11687.99 11210.10 303.94 o 13 9 3 1075.15 662.78 288.56 o 13 9 5 1543.21 2737.63 389.80 o 13 11 1 84.38 680.56 335.12 o 14 2 0 2883.03 2434.79 1064.00 o 14 2 2 1470.98 552.75 956.83 < 14 4 2 3442.81 3288.85 532.55 o 14 4 4 4.34 -681.00 731.51 < 14 6 0 3919.78 3599.37 913.57 o 14 6 2 1004.15 1128.56 653.99 < 14 6 4 1410.27 1737.76 673.76 o 14 6 6 705.55 91.36 466.23 < 14 8 2 1764.90 1792.22 296.47 o 14 8 4 10.11 -193.47 361.04 < 14 8 6 2268.29 3022.90 588.11 o 14 10 0 704.30 1408.78 504.22 o 15 1 1 73.95 328.97 284.83 < 15 3 1 3289.52 2765.96 282.85 o 15 3 3 392.17 1342.90 391.56 o 15 5 1 3975.54 4118.96 270.56 o 15 5 3 68.18 157.24 301.52 < 15 5 5 1.70 -724.27 419.45 < 15 7 1 311.68 143.40 332.27 < 15 7 3 1362.87 1915.42 418.57 o 16 0 0 35102.89 35807.94 1906.42 o 16 2 2 2064.83 3364.83 474.13 o 16 4 0 7096.98 6943.12 648.28 o 16 4 2 53.52 -1080.91 422.53 < 16 4 4 24789.07 22890.38 959.03 o 16 6 2 1522.04 590.96 446.02 < 17 1 1 753.34 2734.78 539.14 o