# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Dr Jian Zhang,' _publ_contact_author_email zhj@fjirsm.ac.cn _publ_section_title ; A Microporous Indium-Organic Framework with High Capacity and Selectivity for CO2 or Organosulfurs ; _publ_author_name 'Jian Zhang' #TrackingRef '- cif.txt' data_1 _database_code_depnum_ccdc_archive 'CCDC 843921' #TrackingRef '- a.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C43 H26 In3 O16.50' _chemical_formula_weight 1151.10 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M P4(1)2(1)2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 22.0466(2) _cell_length_b 22.0466(2) _cell_length_c 36.7720(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 17873.1(4) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7691 _cell_measurement_theta_min 2.3392 _cell_measurement_theta_max 29.2328 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max .23 _exptl_crystal_size_mid .15 _exptl_crystal_size_min .10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.856 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4504 _exptl_absorpt_coefficient_mu 0.803 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details none _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'multiwire proportional' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean none _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_decay_% none _diffrn_reflns_number 34737 _diffrn_reflns_av_R_equivalents 0.0539 _diffrn_reflns_av_sigmaI/netI 0.0870 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_theta_min 2.34 _diffrn_reflns_theta_max 24.99 _reflns_number_total 15168 _reflns_number_gt 11968 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker FRAMBO' _computing_cell_refinement 'Bruker FRAMBO' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0900P)^2^+32.7025P] 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 none _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.02(5) _refine_ls_number_reflns 15168 _refine_ls_number_parameters 553 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0831 _refine_ls_R_factor_gt 0.0562 _refine_ls_wR_factor_ref 0.1799 _refine_ls_wR_factor_gt 0.1588 _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_restrained_S_all 1.080 _refine_ls_shift/su_max 0.028 _refine_ls_shift/su_mean 0.001 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 In1 In 0.71320(3) 1.00059(3) 0.349249(15) 0.02334(15) Uani 1 1 d . . . In2 In 0.65139(3) 0.99575(3) 0.260635(15) 0.02291(15) Uani 1 1 d . . . In3 In 0.80780(3) 1.00955(3) 0.272161(16) 0.02091(15) Uani 1 1 d . . . O1 O 0.6068(4) 0.9249(4) 0.2918(2) 0.052(2) Uani 1 1 d . . . O2 O 0.6488(4) 0.9255(4) 0.3468(2) 0.052(2) Uani 1 1 d . . . O3 O 0.2879(4) 0.5627(4) 0.3936(2) 0.050(2) Uani 1 1 d . . . O4 O 0.3406(4) 0.5650(3) 0.4465(2) 0.049(2) Uani 1 1 d . . . O5 O 0.2758(3) 1.4266(3) 0.3873(2) 0.0418(19) Uani 1 1 d . . . O6 O 0.3390(4) 1.4338(4) 0.43384(19) 0.048(2) Uani 1 1 d . . . O7 O 0.6010(4) 1.0645(4) 0.2891(2) 0.057(2) Uani 1 1 d . . . O8 O 0.6369(4) 1.0638(4) 0.3452(2) 0.051(2) Uani 1 1 d . . . O9 O 0.7049(4) 1.4505(3) 0.02425(18) 0.0424(18) Uani 1 1 d . . . O10 O 0.8038(4) 1.4295(3) 0.0226(2) 0.054(2) Uani 1 1 d . . . O11 O 0.7793(3) 1.0889(3) 0.24172(18) 0.0332(16) Uani 1 1 d . . . O12 O 0.6855(3) 1.0647(3) 0.2239(2) 0.047(2) Uani 1 1 d . . . O13 O 0.8981(3) 1.0262(4) 0.2522(2) 0.050(2) Uani 1 1 d . . . O19 O 0.5765(4) 0.9845(4) 0.2230(2) 0.069(3) Uani 1 1 d D . . O2W O 0.6942(4) 0.9980(5) 0.4062(2) 0.078(3) Uani 1 1 d . . . H2WA H 0.6635 1.0200 0.4154 0.093 Uiso 1 1 d R . . H2WB H 0.7171 0.9748 0.4210 0.093 Uiso 1 1 d R . . O14 O 0.7240(2) 1.0018(3) 0.29450(14) 0.0263(13) Uani 1 1 d . . . C1 C 0.5695(6) 0.8584(6) 0.3357(3) 0.058(4) Uani 1 1 d . . . C2 C 0.5711(9) 0.8402(9) 0.3708(5) 0.103(6) Uiso 1 1 d . . . H2A H 0.5975 0.8582 0.3873 0.124 Uiso 1 1 calc R . . C3 C 0.5325(10) 0.7942(10) 0.3816(5) 0.164(12) Uani 1 1 d . . . H3A H 0.5357 0.7797 0.4053 0.197 Uiso 1 1 calc R . . C4 C 0.4900(8) 0.7687(7) 0.3594(4) 0.093(6) Uani 1 1 d . . . C5 C 0.4924(8) 0.7858(8) 0.3225(4) 0.106(7) Uani 1 1 d . . . H5A H 0.4684 0.7658 0.3055 0.128 Uiso 1 1 calc R . . C6 C 0.5298(8) 0.8312(7) 0.3118(4) 0.100(7) Uani 1 1 d . . . H6A H 0.5286 0.8443 0.2878 0.121 Uiso 1 1 calc R . . C7 C 0.6123(5) 0.9068(5) 0.3241(3) 0.045(3) Uani 1 1 d . . . C8 C 0.4477(8) 0.7203(7) 0.3723(4) 0.091(6) Uani 1 1 d . . . C9 C 0.4565(10) 0.6928(10) 0.4043(6) 0.127(7) Uiso 1 1 d . . . H9A H 0.4901 0.7043 0.4180 0.152 Uiso 1 1 calc R . . C10 C 0.4189(9) 0.6479(10) 0.4185(5) 0.136(10) Uani 1 1 d . . . H10A H 0.4280 0.6303 0.4408 0.163 Uiso 1 1 calc R . . C11 C 0.3682(6) 0.6294(5) 0.3996(4) 0.057(4) Uani 1 1 d . . . C12 C 0.3624(8) 0.6535(8) 0.3660(4) 0.098(7) Uani 1 1 d . . . H12A H 0.3310 0.6400 0.3511 0.118 Uiso 1 1 calc R . . C13 C 0.4016(8) 0.6978(9) 0.3527(5) 0.118(8) Uani 1 1 d . . . H13A H 0.3956 0.7124 0.3292 0.142 Uiso 1 1 calc R . . C14 C 0.3294(6) 0.5818(5) 0.4143(4) 0.048(3) Uani 1 1 d . . . C15 C 0.3660(5) 1.3676(5) 0.3874(3) 0.038(3) Uani 1 1 d . . . C16 C 0.4173(5) 1.3536(5) 0.4051(3) 0.045(3) Uani 1 1 d . . . H16A H 0.4274 1.3757 0.4258 0.054 Uiso 1 1 calc R . . C17 C 0.4552(6) 1.3085(6) 0.3941(3) 0.059(4) Uani 1 1 d . . . H17A H 0.4901 1.2996 0.4073 0.071 Uiso 1 1 calc R . . C18 C 0.4403(6) 1.2747(6) 0.3619(3) 0.052(3) Uani 1 1 d . . . C19 C 0.3893(6) 1.2934(6) 0.3430(3) 0.060(4) Uani 1 1 d . . . H19A H 0.3803 1.2751 0.3208 0.072 Uiso 1 1 calc R . . C20 C 0.3525(6) 1.3369(5) 0.3556(3) 0.049(3) Uani 1 1 d . . . H20A H 0.3175 1.3466 0.3428 0.059 Uiso 1 1 calc R . . C21 C 0.3237(5) 1.4124(5) 0.4033(3) 0.037(3) Uani 1 1 d . . . C22 C 0.4811(6) 1.2237(6) 0.3510(4) 0.059(4) Uani 1 1 d . . . C23 C 0.5062(6) 1.1849(6) 0.3765(3) 0.060(4) Uani 1 1 d . . . H23A H 0.4957 1.1900 0.4008 0.072 Uiso 1 1 calc R . . C24 C 0.5443(5) 1.1409(5) 0.3679(3) 0.048(3) Uani 1 1 d . . . H24A H 0.5601 1.1158 0.3859 0.058 Uiso 1 1 calc R . . C25 C 0.5608(6) 1.1323(6) 0.3313(3) 0.052(3) Uani 1 1 d . . . C26 C 0.5336(7) 1.1676(6) 0.3049(4) 0.081(5) Uani 1 1 d . . . H26A H 0.5417 1.1601 0.2805 0.097 Uiso 1 1 calc R . . C27 C 0.4949(8) 1.2135(7) 0.3142(4) 0.098(6) Uani 1 1 d . . . H27A H 0.4778 1.2378 0.2963 0.118 Uiso 1 1 calc R . . C28 C 0.6032(5) 1.0836(5) 0.3210(3) 0.039(3) Uani 1 1 d . . . C29 C 0.7447(5) 1.3799(5) 0.0662(3) 0.044(3) Uani 1 1 d . . . C30 C 0.7955(5) 1.3513(5) 0.0801(3) 0.048(3) Uani 1 1 d . . . H30A H 0.8333 1.3593 0.0700 0.058 Uiso 1 1 calc R . . C31 C 0.7908(5) 1.3112(6) 0.1087(3) 0.051(3) Uani 1 1 d . . . H31A H 0.8254 1.2927 0.1181 0.062 Uiso 1 1 calc R . . C32 C 0.7355(5) 1.2987(5) 0.1231(3) 0.050(3) Uani 1 1 d . . . C33 C 0.6848(6) 1.3283(6) 0.1109(3) 0.064(4) Uani 1 1 d . . . H33A H 0.6475 1.3210 0.1218 0.077 Uiso 1 1 calc R . . C34 C 0.6886(6) 1.3692(5) 0.0822(3) 0.054(3) Uani 1 1 d . . . H34A H 0.6541 1.3891 0.0739 0.065 Uiso 1 1 calc R . . C35 C 0.7520(6) 1.4242(5) 0.0351(3) 0.039(3) Uani 1 1 d . . . C36 C 0.7317(5) 1.2506(5) 0.1516(3) 0.047(3) Uani 1 1 d . . . C37 C 0.7774(5) 1.2445(5) 0.1762(3) 0.046(3) Uani 1 1 d . . . H37A H 0.8090 1.2724 0.1766 0.055 Uiso 1 1 calc R . . C38 C 0.7767(5) 1.1957(5) 0.2011(3) 0.042(3) Uani 1 1 d . . . H38A H 0.8079 1.1916 0.2180 0.050 Uiso 1 1 calc R . . C39 C 0.7289(5) 1.1534(5) 0.2004(3) 0.035(3) Uani 1 1 d . . . C40 C 0.6806(6) 1.1619(6) 0.1768(3) 0.057(3) Uani 1 1 d . . . H40A H 0.6480 1.1351 0.1764 0.068 Uiso 1 1 calc R . . C41 C 0.6824(6) 1.2123(6) 0.1535(4) 0.066(4) Uani 1 1 d . . . H41A H 0.6490 1.2203 0.1388 0.080 Uiso 1 1 calc R . . C42 C 0.7307(5) 1.0984(5) 0.2241(3) 0.033(2) Uani 1 1 d . . . C43 C 0.9147(7) 1.0853(7) 0.2500 0.066(6) Uani 1 2 d S . . O20 O 0.5254(16) 0.9057(17) 0.1887(9) 0.189(15) Uiso 0.50 1 d PD . . C50 C 0.561(2) 0.9323(13) 0.2096(12) 0.124(15) Uiso 0.50 1 d PD . . 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 In1 0.0254(3) 0.0225(3) 0.0221(3) 0.0017(3) 0.0012(2) -0.0014(3) In2 0.0232(3) 0.0223(3) 0.0232(3) 0.0006(3) 0.0010(2) -0.0023(3) In3 0.0228(3) 0.0186(3) 0.0214(3) 0.0010(3) 0.0001(3) -0.0005(3) O1 0.054(5) 0.060(5) 0.042(5) 0.015(4) 0.001(4) -0.038(4) O2 0.064(5) 0.052(5) 0.040(4) 0.008(4) -0.002(4) -0.038(5) O3 0.053(5) 0.049(5) 0.047(5) 0.017(4) 0.012(4) -0.024(4) O4 0.057(5) 0.040(4) 0.052(5) 0.020(4) -0.002(4) -0.016(4) O5 0.044(5) 0.039(4) 0.042(4) -0.011(4) -0.005(4) 0.018(4) O6 0.053(5) 0.060(5) 0.030(4) -0.012(4) 0.004(4) 0.029(4) O7 0.050(5) 0.062(6) 0.059(6) -0.017(5) 0.001(4) 0.028(4) O8 0.048(5) 0.051(5) 0.056(5) -0.011(4) 0.005(4) 0.030(4) O9 0.064(5) 0.032(4) 0.031(4) 0.017(3) 0.000(4) 0.008(4) O10 0.059(5) 0.045(5) 0.059(5) 0.034(4) 0.009(5) -0.002(4) O11 0.038(4) 0.026(4) 0.036(4) 0.014(3) 0.000(3) -0.002(3) O12 0.045(4) 0.047(4) 0.048(5) 0.027(4) -0.014(4) -0.020(4) O13 0.033(4) 0.051(5) 0.065(5) 0.012(4) 0.012(4) 0.002(4) O19 0.065(6) 0.079(7) 0.062(6) 0.005(5) -0.013(5) -0.015(5) O2W 0.087(7) 0.111(8) 0.036(4) 0.010(5) 0.007(4) -0.018(7) O14 0.022(3) 0.033(4) 0.023(3) 0.007(3) 0.002(2) -0.001(3) C1 0.068(9) 0.058(8) 0.050(7) 0.019(7) 0.003(7) -0.032(7) C3 0.20(2) 0.21(2) 0.087(12) 0.099(15) -0.067(14) -0.16(2) C4 0.110(14) 0.097(12) 0.071(10) 0.023(9) 0.018(10) -0.069(11) C5 0.120(15) 0.119(14) 0.080(11) 0.028(10) -0.025(11) -0.087(13) C6 0.131(15) 0.094(12) 0.076(10) 0.025(9) -0.010(10) -0.091(12) C7 0.050(7) 0.035(6) 0.049(7) 0.005(6) 0.010(6) -0.016(6) C8 0.110(13) 0.090(11) 0.075(10) 0.049(9) -0.019(9) -0.072(11) C10 0.143(18) 0.18(2) 0.086(12) 0.059(14) -0.032(12) -0.115(17) C11 0.059(8) 0.043(7) 0.070(9) 0.016(7) 0.007(7) -0.027(6) C12 0.124(15) 0.116(14) 0.054(9) 0.036(9) -0.024(9) -0.081(12) C13 0.116(14) 0.147(17) 0.090(12) 0.068(12) -0.037(11) -0.106(14) C14 0.063(8) 0.026(6) 0.055(8) 0.002(6) 0.020(7) -0.007(6) C15 0.042(6) 0.041(6) 0.033(6) 0.004(5) 0.008(5) 0.014(5) C16 0.046(7) 0.048(7) 0.043(6) -0.021(6) 0.006(6) 0.013(6) C17 0.060(8) 0.069(9) 0.049(7) -0.015(7) -0.005(6) 0.042(7) C18 0.052(8) 0.052(8) 0.053(7) -0.015(6) 0.016(6) 0.017(6) C19 0.066(9) 0.071(9) 0.042(7) -0.019(6) -0.006(6) 0.042(8) C20 0.057(8) 0.056(7) 0.035(6) -0.011(6) -0.006(6) 0.023(6) C21 0.051(7) 0.034(6) 0.027(5) -0.008(5) 0.015(5) 0.008(5) C22 0.057(8) 0.058(8) 0.063(8) -0.025(7) -0.003(7) 0.032(7) C23 0.059(8) 0.076(9) 0.045(7) -0.007(6) 0.003(6) 0.030(8) C24 0.060(8) 0.043(7) 0.041(7) -0.002(5) -0.005(6) 0.034(6) C25 0.049(7) 0.053(8) 0.055(8) -0.015(6) -0.004(6) 0.019(6) C26 0.112(13) 0.080(10) 0.050(8) -0.012(7) 0.001(8) 0.068(10) C27 0.139(16) 0.084(11) 0.071(9) -0.026(8) 0.000(11) 0.077(11) C28 0.027(6) 0.043(6) 0.046(7) -0.004(6) 0.007(5) 0.015(5) C29 0.048(7) 0.040(6) 0.044(6) 0.020(5) -0.002(6) 0.001(6) C30 0.045(7) 0.047(7) 0.053(7) 0.028(6) -0.001(6) -0.002(6) C31 0.045(7) 0.058(8) 0.051(7) 0.034(6) 0.000(6) 0.009(6) C32 0.049(7) 0.043(7) 0.056(7) 0.030(6) 0.001(6) 0.006(6) C33 0.059(8) 0.069(9) 0.064(8) 0.045(7) 0.006(7) -0.009(7) C34 0.053(7) 0.058(8) 0.052(7) 0.041(6) 0.000(6) 0.004(6) C35 0.066(8) 0.024(5) 0.026(5) 0.008(5) 0.002(6) -0.004(5) C36 0.049(7) 0.040(7) 0.053(7) 0.029(6) -0.011(6) -0.003(6) C37 0.051(7) 0.035(6) 0.052(7) 0.021(6) 0.001(6) -0.003(5) C38 0.046(6) 0.034(6) 0.046(6) 0.027(5) -0.005(5) -0.005(5) C39 0.035(6) 0.031(6) 0.039(6) 0.024(5) -0.006(5) -0.010(5) C40 0.052(8) 0.060(8) 0.058(8) 0.031(7) -0.011(6) -0.013(7) C41 0.058(8) 0.075(9) 0.066(9) 0.050(8) -0.016(7) -0.005(7) C42 0.043(6) 0.034(6) 0.022(5) 0.006(5) -0.005(5) 0.000(5) C43 0.070(8) 0.070(8) 0.056(11) 0.004(6) 0.004(6) -0.028(11) _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 In1 O14 2.027(5) . ? In1 O2W 2.136(7) . ? In1 O5 2.174(7) 6_575 ? In1 O3 2.176(7) 6_565 ? In1 O2 2.183(7) . ? In1 O8 2.190(7) . ? In2 O14 2.032(5) . ? In2 O10 2.146(7) 5_645 ? In2 O7 2.150(7) . ? In2 O12 2.169(7) . ? In2 O19 2.170(8) . ? In2 O1 2.172(7) . ? In3 O14 2.030(5) . ? In3 O4 2.135(7) 6_565 ? In3 O13 2.154(7) . ? In3 O6 2.157(7) 6_575 ? In3 O9 2.164(6) 5_645 ? In3 O11 2.170(6) . ? O1 C7 1.261(13) . ? O2 C7 1.230(13) . ? O3 C14 1.261(14) . ? O3 In1 2.176(7) 6_465 ? O4 C14 1.264(14) . ? O4 In3 2.135(7) 6_465 ? O5 C21 1.248(13) . ? O5 In1 2.174(7) 6_475 ? O6 C21 1.264(12) . ? O6 In3 2.157(7) 6_475 ? O7 C28 1.246(13) . ? O8 C28 1.240(13) . ? O9 C35 1.255(13) . ? O9 In3 2.164(6) 5_655 ? O10 C35 1.234(14) . ? O10 In2 2.146(7) 5_655 ? O11 C42 1.268(11) . ? O12 C42 1.243(12) . ? O13 C43 1.357(13) . ? O19 C50 1.299(18) . ? O2W H2WA 0.9000 . ? O2W H2WB 0.9000 . ? C1 C2 1.35(2) . ? C1 C6 1.377(19) . ? C1 C7 1.487(15) . ? C2 C3 1.38(2) . ? C2 H2A 0.9300 . ? C3 C4 1.36(2) . ? C3 H3A 0.9300 . ? C4 C5 1.407(19) . ? C4 C8 1.495(16) . ? C5 C6 1.356(17) . ? C5 H5A 0.9300 . ? C6 H6A 0.9300 . ? C8 C9 1.34(2) . ? C8 C13 1.34(2) . ? C9 C10 1.39(2) . ? C9 H9A 0.9300 . ? C10 C11 1.38(2) . ? C10 H10A 0.9300 . ? C11 C12 1.354(18) . ? C11 C14 1.457(15) . ? C12 C13 1.393(18) . ? C12 H12A 0.9300 . ? C13 H13A 0.9300 . ? C15 C16 1.342(15) . ? C15 C20 1.383(15) . ? C15 C21 1.480(14) . ? C16 C17 1.359(15) . ? C16 H16A 0.9300 . ? C17 C18 1.437(17) . ? C17 H17A 0.9300 . ? C18 C19 1.385(17) . ? C18 C22 1.496(15) . ? C19 C20 1.338(15) . ? C19 H19A 0.9300 . ? C20 H20A 0.9300 . ? C22 C23 1.385(17) . ? C22 C27 1.404(18) . ? C23 C24 1.323(15) . ? C23 H23A 0.9300 . ? C24 C25 1.404(16) . ? C24 H24A 0.9300 . ? C25 C26 1.381(17) . ? C25 C28 1.475(14) . ? C26 C27 1.365(16) . ? C26 H26A 0.9300 . ? C27 H27A 0.9300 . ? C29 C30 1.383(15) . ? C29 C34 1.390(16) . ? C29 C35 1.514(14) . ? C30 C31 1.379(14) . ? C30 H30A 0.9300 . ? C31 C32 1.359(16) . ? C31 H31A 0.9300 . ? C32 C33 1.371(16) . ? C32 C36 1.491(14) . ? C33 C34 1.389(14) . ? C33 H33A 0.9300 . ? C34 H34A 0.9300 . ? C36 C37 1.360(15) . ? C36 C41 1.378(17) . ? C37 C38 1.413(14) . ? C37 H37A 0.9300 . ? C38 C39 1.410(14) . ? C38 H38A 0.9300 . ? C39 C40 1.386(15) . ? C39 C42 1.494(13) . ? C40 C41 1.404(15) . ? C40 H40A 0.9300 . ? C41 H41A 0.9300 . ? C43 O13 1.357(13) 8_775 ? O20 C50 1.241(19) . ? 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 O14 In1 O2W 175.4(3) . . ? O14 In1 O5 98.1(3) . 6_575 ? O2W In1 O5 85.5(3) . 6_575 ? O14 In1 O3 92.3(3) . 6_565 ? O2W In1 O3 90.8(4) . 6_565 ? O5 In1 O3 88.1(3) 6_575 6_565 ? O14 In1 O2 92.6(3) . . ? O2W In1 O2 83.8(3) . . ? O5 In1 O2 169.2(3) 6_575 . ? O3 In1 O2 90.6(3) 6_565 . ? O14 In1 O8 90.8(3) . . ? O2W In1 O8 86.2(4) . . ? O5 In1 O8 91.9(3) 6_575 . ? O3 In1 O8 176.9(3) 6_565 . ? O2 In1 O8 88.9(3) . . ? O14 In2 O10 91.8(3) . 5_645 ? O14 In2 O7 93.5(3) . . ? O10 In2 O7 174.1(3) 5_645 . ? O14 In2 O12 93.6(3) . . ? O10 In2 O12 87.9(3) 5_645 . ? O7 In2 O12 89.3(3) . . ? O14 In2 O19 176.5(3) . . ? O10 In2 O19 84.8(3) 5_645 . ? O7 In2 O19 89.9(3) . . ? O12 In2 O19 86.9(3) . . ? O14 In2 O1 94.6(3) . . ? O10 In2 O1 91.1(3) 5_645 . ? O7 In2 O1 90.9(3) . . ? O12 In2 O1 171.8(3) . . ? O19 In2 O1 84.8(3) . . ? O14 In3 O4 91.4(3) . 6_565 ? O14 In3 O13 173.8(3) . . ? O4 In3 O13 90.2(3) 6_565 . ? O14 In3 O6 92.0(3) . 6_575 ? O4 In3 O6 86.2(3) 6_565 6_575 ? O13 In3 O6 82.1(3) . 6_575 ? O14 In3 O9 98.7(3) . 5_645 ? O4 In3 O9 90.4(3) 6_565 5_645 ? O13 In3 O9 87.3(3) . 5_645 ? O6 In3 O9 168.9(3) 6_575 5_645 ? O14 In3 O11 90.7(2) . . ? O4 In3 O11 176.3(3) 6_565 . ? O13 In3 O11 87.4(3) . . ? O6 In3 O11 90.7(3) 6_575 . ? O9 In3 O11 92.3(3) 5_645 . ? C7 O1 In2 133.0(7) . . ? C7 O2 In1 135.0(7) . . ? C14 O3 In1 133.7(7) . 6_465 ? C14 O4 In3 131.7(8) . 6_465 ? C21 O5 In1 127.9(7) . 6_475 ? C21 O6 In3 142.9(7) . 6_475 ? C28 O7 In2 132.5(7) . . ? C28 O8 In1 137.2(7) . . ? C35 O9 In3 129.4(7) . 5_655 ? C35 O10 In2 134.5(7) . 5_655 ? C42 O11 In3 129.9(6) . . ? C42 O12 In2 133.9(7) . . ? C43 O13 In3 115.6(9) . . ? C50 O19 In2 123(2) . . ? In1 O2W H2WA 120.2 . . ? In1 O2W H2WB 119.8 . . ? H2WA O2W H2WB 120.0 . . ? In1 O14 In3 120.6(3) . . ? In1 O14 In2 121.0(3) . . ? In3 O14 In2 118.3(3) . . ? C2 C1 C6 119.8(13) . . ? C2 C1 C7 118.0(13) . . ? C6 C1 C7 122.2(11) . . ? C1 C2 C3 118.4(17) . . ? C1 C2 H2A 120.8 . . ? C3 C2 H2A 120.8 . . ? C4 C3 C2 123.6(16) . . ? C4 C3 H3A 118.2 . . ? C2 C3 H3A 118.2 . . ? C3 C4 C5 116.2(13) . . ? C3 C4 C8 122.1(14) . . ? C5 C4 C8 121.4(14) . . ? C6 C5 C4 120.0(14) . . ? C6 C5 H5A 120.0 . . ? C4 C5 H5A 120.0 . . ? C5 C6 C1 121.5(14) . . ? C5 C6 H6A 119.3 . . ? C1 C6 H6A 119.3 . . ? O2 C7 O1 126.6(10) . . ? O2 C7 C1 117.5(10) . . ? O1 C7 C1 115.8(11) . . ? C9 C8 C13 114.6(15) . . ? C9 C8 C4 120.9(17) . . ? C13 C8 C4 124.4(14) . . ? C8 C9 C10 124(2) . . ? C8 C9 H9A 117.9 . . ? C10 C9 H9A 117.9 . . ? C11 C10 C9 120.5(17) . . ? C11 C10 H10A 119.8 . . ? C9 C10 H10A 119.8 . . ? C12 C11 C10 114.9(12) . . ? C12 C11 C14 124.5(13) . . ? C10 C11 C14 120.2(13) . . ? C11 C12 C13 122.5(14) . . ? C11 C12 H12A 118.7 . . ? C13 C12 H12A 118.7 . . ? C8 C13 C12 122.7(14) . . ? C8 C13 H13A 118.6 . . ? C12 C13 H13A 118.6 . . ? O3 C14 O4 127.4(11) . . ? O3 C14 C11 116.3(11) . . ? O4 C14 C11 116.3(12) . . ? C16 C15 C20 118.6(10) . . ? C16 C15 C21 119.5(10) . . ? C20 C15 C21 121.7(10) . . ? C15 C16 C17 122.8(11) . . ? C15 C16 H16A 118.6 . . ? C17 C16 H16A 118.6 . . ? C16 C17 C18 118.9(11) . . ? C16 C17 H17A 120.6 . . ? C18 C17 H17A 120.6 . . ? C19 C18 C17 116.5(10) . . ? C19 C18 C22 125.2(11) . . ? C17 C18 C22 118.2(11) . . ? C20 C19 C18 122.0(11) . . ? C20 C19 H19A 119.0 . . ? C18 C19 H19A 119.0 . . ? C19 C20 C15 120.9(11) . . ? C19 C20 H20A 119.6 . . ? C15 C20 H20A 119.6 . . ? O5 C21 O6 123.4(9) . . ? O5 C21 C15 121.0(10) . . ? O6 C21 C15 115.6(10) . . ? C23 C22 C27 117.8(11) . . ? C23 C22 C18 121.5(12) . . ? C27 C22 C18 120.7(12) . . ? C24 C23 C22 123.0(11) . . ? C24 C23 H23A 118.5 . . ? C22 C23 H23A 118.5 . . ? C23 C24 C25 119.4(11) . . ? C23 C24 H24A 120.3 . . ? C25 C24 H24A 120.3 . . ? C26 C25 C24 119.0(11) . . ? C26 C25 C28 120.3(11) . . ? C24 C25 C28 120.6(11) . . ? C27 C26 C25 120.8(13) . . ? C27 C26 H26A 119.6 . . ? C25 C26 H26A 119.6 . . ? C26 C27 C22 119.7(14) . . ? C26 C27 H27A 120.1 . . ? C22 C27 H27A 120.1 . . ? O8 C28 O7 125.5(10) . . ? O8 C28 C25 116.7(10) . . ? O7 C28 C25 117.8(10) . . ? C30 C29 C34 119.1(10) . . ? C30 C29 C35 119.1(10) . . ? C34 C29 C35 121.7(10) . . ? C31 C30 C29 120.9(11) . . ? C31 C30 H30A 119.5 . . ? C29 C30 H30A 119.5 . . ? C32 C31 C30 119.7(11) . . ? C32 C31 H31A 120.2 . . ? C30 C31 H31A 120.2 . . ? C31 C32 C33 120.5(10) . . ? C31 C32 C36 117.9(10) . . ? C33 C32 C36 121.6(11) . . ? C32 C33 C34 120.6(12) . . ? C32 C33 H33A 119.7 . . ? C34 C33 H33A 119.7 . . ? C33 C34 C29 119.1(11) . . ? C33 C34 H34A 120.5 . . ? C29 C34 H34A 120.5 . . ? O10 C35 O9 127.1(9) . . ? O10 C35 C29 116.2(10) . . ? O9 C35 C29 116.7(10) . . ? C37 C36 C41 119.2(10) . . ? C37 C36 C32 119.7(11) . . ? C41 C36 C32 121.1(10) . . ? C36 C37 C38 120.0(11) . . ? C36 C37 H37A 120.0 . . ? C38 C37 H37A 120.0 . . ? C39 C38 C37 119.9(10) . . ? C39 C38 H38A 120.0 . . ? C37 C38 H38A 120.0 . . ? C40 C39 C38 119.8(9) . . ? C40 C39 C42 119.8(9) . . ? C38 C39 C42 120.4(9) . . ? C39 C40 C41 117.8(11) . . ? C39 C40 H40A 121.1 . . ? C41 C40 H40A 121.1 . . ? C36 C41 C40 122.7(11) . . ? C36 C41 H41A 118.6 . . ? C40 C41 H41A 118.6 . . ? O12 C42 O11 125.5(9) . . ? O12 C42 C39 117.3(9) . . ? O11 C42 C39 117.1(9) . . ? O13 C43 O13 121.4(18) 8_775 . ? O20 C50 O19 145(4) . . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O14 In2 O1 C7 19.2(11) . . . . ? O10 In2 O1 C7 111.1(11) 5_645 . . . ? O7 In2 O1 C7 -74.5(11) . . . . ? O12 In2 O1 C7 -166.2(19) . . . . ? O19 In2 O1 C7 -164.2(12) . . . . ? O14 In1 O2 C7 -27.9(12) . . . . ? O2W In1 O2 C7 149.1(12) . . . . ? O5 In1 O2 C7 157.2(15) 6_575 . . . ? O3 In1 O2 C7 -120.2(12) 6_565 . . . ? O8 In1 O2 C7 62.9(12) . . . . ? O14 In2 O7 C28 -24.3(11) . . . . ? O10 In2 O7 C28 -179(61) 5_645 . . . ? O12 In2 O7 C28 -117.8(11) . . . . ? O19 In2 O7 C28 155.3(11) . . . . ? O1 In2 O7 C28 70.4(11) . . . . ? O14 In1 O8 C28 14.3(12) . . . . ? O2W In1 O8 C28 -162.2(12) . . . . ? O5 In1 O8 C28 112.5(12) 6_575 . . . ? O3 In1 O8 C28 -158(6) 6_565 . . . ? O2 In1 O8 C28 -78.3(12) . . . . ? O14 In3 O11 C42 -43.6(8) . . . . ? O4 In3 O11 C42 -169(4) 6_565 . . . ? O13 In3 O11 C42 142.3(8) . . . . ? O6 In3 O11 C42 -135.6(8) 6_575 . . . ? O9 In3 O11 C42 55.1(8) 5_645 . . . ? O14 In2 O12 C42 -3.6(10) . . . . ? O10 In2 O12 C42 -95.3(10) 5_645 . . . ? O7 In2 O12 C42 89.9(10) . . . . ? O19 In2 O12 C42 179.8(10) . . . . ? O1 In2 O12 C42 -178.3(19) . . . . ? O14 In3 O13 C43 -34(3) . . . . ? O4 In3 O13 C43 -138.9(6) 6_565 . . . ? O6 In3 O13 C43 -52.8(6) 6_575 . . . ? O9 In3 O13 C43 130.7(6) 5_645 . . . ? O11 In3 O13 C43 38.2(6) . . . . ? O14 In2 O19 C50 29(6) . . . . ? O10 In2 O19 C50 39(3) 5_645 . . . ? O7 In2 O19 C50 -143(3) . . . . ? O12 In2 O19 C50 127(3) . . . . ? O1 In2 O19 C50 -52(3) . . . . ? O2W In1 O14 In3 -176(4) . . . . ? O5 In1 O14 In3 43.3(4) 6_575 . . . ? O3 In1 O14 In3 -45.1(4) 6_565 . . . ? O2 In1 O14 In3 -135.8(4) . . . . ? O8 In1 O14 In3 135.3(4) . . . . ? O2W In1 O14 In2 5(4) . . . . ? O5 In1 O14 In2 -136.5(4) 6_575 . . . ? O3 In1 O14 In2 135.2(4) 6_565 . . . ? O2 In1 O14 In2 44.5(4) . . . . ? O8 In1 O14 In2 -44.4(4) . . . . ? O4 In3 O14 In1 52.8(4) 6_565 . . . ? O13 In3 O14 In1 -52(3) . . . . ? O6 In3 O14 In1 -33.4(4) 6_575 . . . ? O9 In3 O14 In1 143.4(4) 5_645 . . . ? O11 In3 O14 In1 -124.1(4) . . . . ? O4 In3 O14 In2 -127.4(4) 6_565 . . . ? O13 In3 O14 In2 128(2) . . . . ? O6 In3 O14 In2 146.3(4) 6_575 . . . ? O9 In3 O14 In2 -36.8(4) 5_645 . . . ? O11 In3 O14 In2 55.6(4) . . . . ? O10 In2 O14 In1 -133.9(4) 5_645 . . . ? O7 In2 O14 In1 48.6(4) . . . . ? O12 In2 O14 In1 138.1(4) . . . . ? O19 In2 O14 In1 -124(5) . . . . ? O1 In2 O14 In1 -42.7(4) . . . . ? O10 In2 O14 In3 46.3(4) 5_645 . . . ? O7 In2 O14 In3 -131.2(4) . . . . ? O12 In2 O14 In3 -41.6(4) . . . . ? O19 In2 O14 In3 56(5) . . . . ? O1 In2 O14 In3 137.6(4) . . . . ? C6 C1 C2 C3 0(3) . . . . ? C7 C1 C2 C3 -178.4(18) . . . . ? C1 C2 C3 C4 -5(4) . . . . ? C2 C3 C4 C5 9(4) . . . . ? C2 C3 C4 C8 -178(2) . . . . ? C3 C4 C5 C6 -9(3) . . . . ? C8 C4 C5 C6 177.8(19) . . . . ? C4 C5 C6 C1 5(3) . . . . ? C2 C1 C6 C5 -1(3) . . . . ? C7 C1 C6 C5 177.8(17) . . . . ? In1 O2 C7 O1 8(2) . . . . ? In1 O2 C7 C1 -170.7(9) . . . . ? In2 O1 C7 O2 -3(2) . . . . ? In2 O1 C7 C1 176.3(9) . . . . ? C2 C1 C7 O2 3(2) . . . . ? C6 C1 C7 O2 -175.2(15) . . . . ? C2 C1 C7 O1 -175.8(14) . . . . ? C6 C1 C7 O1 6(2) . . . . ? C3 C4 C8 C9 -11(3) . . . . ? C5 C4 C8 C9 161(2) . . . . ? C3 C4 C8 C13 174(2) . . . . ? C5 C4 C8 C13 -14(3) . . . . ? C13 C8 C9 C10 -5(4) . . . . ? C4 C8 C9 C10 179(2) . . . . ? C8 C9 C10 C11 -1(4) . . . . ? C9 C10 C11 C12 6(3) . . . . ? C9 C10 C11 C14 179.1(18) . . . . ? C10 C11 C12 C13 -5(3) . . . . ? C14 C11 C12 C13 -178.2(17) . . . . ? C9 C8 C13 C12 6(4) . . . . ? C4 C8 C13 C12 -178.7(19) . . . . ? C11 C12 C13 C8 -1(4) . . . . ? In1 O3 C14 O4 4(2) 6_465 . . . ? In1 O3 C14 C11 -174.5(8) 6_465 . . . ? In3 O4 C14 O3 11.6(19) 6_465 . . . ? In3 O4 C14 C11 -169.7(8) 6_465 . . . ? C12 C11 C14 O3 0(2) . . . . ? C10 C11 C14 O3 -172.4(16) . . . . ? C12 C11 C14 O4 -178.9(16) . . . . ? C10 C11 C14 O4 9(2) . . . . ? C20 C15 C16 C17 -3.3(19) . . . . ? C21 C15 C16 C17 173.1(12) . . . . ? C15 C16 C17 C18 1(2) . . . . ? C16 C17 C18 C19 4(2) . . . . ? C16 C17 C18 C22 -177.7(12) . . . . ? C17 C18 C19 C20 -6(2) . . . . ? C22 C18 C19 C20 175.6(13) . . . . ? C18 C19 C20 C15 4(2) . . . . ? C16 C15 C20 C19 1.1(19) . . . . ? C21 C15 C20 C19 -175.2(12) . . . . ? In1 O5 C21 O6 10.9(16) 6_475 . . . ? In1 O5 C21 C15 -170.6(7) 6_475 . . . ? In3 O6 C21 O5 6(2) 6_475 . . . ? In3 O6 C21 C15 -173.0(8) 6_475 . . . ? C16 C15 C21 O5 179.6(11) . . . . ? C20 C15 C21 O5 -4.1(17) . . . . ? C16 C15 C21 O6 -1.7(16) . . . . ? C20 C15 C21 O6 174.6(11) . . . . ? C19 C18 C22 C23 -141.7(15) . . . . ? C17 C18 C22 C23 40(2) . . . . ? C19 C18 C22 C27 38(2) . . . . ? C17 C18 C22 C27 -140.7(16) . . . . ? C27 C22 C23 C24 3(2) . . . . ? C18 C22 C23 C24 -177.3(13) . . . . ? C22 C23 C24 C25 0(2) . . . . ? C23 C24 C25 C26 -4(2) . . . . ? C23 C24 C25 C28 -180.0(12) . . . . ? C24 C25 C26 C27 5(2) . . . . ? C28 C25 C26 C27 -179.0(15) . . . . ? C25 C26 C27 C22 -2(3) . . . . ? C23 C22 C27 C26 -2(3) . . . . ? C18 C22 C27 C26 178.3(15) . . . . ? In1 O8 C28 O7 9(2) . . . . ? In1 O8 C28 C25 -173.5(8) . . . . ? In2 O7 C28 O8 -2.2(19) . . . . ? In2 O7 C28 C25 -179.9(8) . . . . ? C26 C25 C28 O8 162.8(14) . . . . ? C24 C25 C28 O8 -21.5(18) . . . . ? C26 C25 C28 O7 -19.3(19) . . . . ? C24 C25 C28 O7 156.5(12) . . . . ? C34 C29 C30 C31 2.0(19) . . . . ? C35 C29 C30 C31 179.4(11) . . . . ? C29 C30 C31 C32 1(2) . . . . ? C30 C31 C32 C33 -4(2) . . . . ? C30 C31 C32 C36 174.2(12) . . . . ? C31 C32 C33 C34 3(2) . . . . ? C36 C32 C33 C34 -174.5(13) . . . . ? C32 C33 C34 C29 0(2) . . . . ? C30 C29 C34 C33 -2(2) . . . . ? C35 C29 C34 C33 -179.6(12) . . . . ? In2 O10 C35 O9 19.1(18) 5_655 . . . ? In2 O10 C35 C29 -162.4(8) 5_655 . . . ? In3 O9 C35 O10 5.3(17) 5_655 . . . ? In3 O9 C35 C29 -173.2(7) 5_655 . . . ? C30 C29 C35 O10 3.7(17) . . . . ? C34 C29 C35 O10 -179.0(11) . . . . ? C30 C29 C35 O9 -177.6(11) . . . . ? C34 C29 C35 O9 -0.3(17) . . . . ? C31 C32 C36 C37 36.5(19) . . . . ? C33 C32 C36 C37 -145.5(14) . . . . ? C31 C32 C36 C41 -143.9(14) . . . . ? C33 C32 C36 C41 34(2) . . . . ? C41 C36 C37 C38 6(2) . . . . ? C32 C36 C37 C38 -174.4(11) . . . . ? C36 C37 C38 C39 0.2(18) . . . . ? C37 C38 C39 C40 -4.2(18) . . . . ? C37 C38 C39 C42 174.0(10) . . . . ? C38 C39 C40 C41 1.9(19) . . . . ? C42 C39 C40 C41 -176.4(11) . . . . ? C37 C36 C41 C40 -9(2) . . . . ? C32 C36 C41 C40 171.8(13) . . . . ? C39 C40 C41 C36 5(2) . . . . ? In2 O12 C42 O11 21.9(17) . . . . ? In2 O12 C42 C39 -160.8(7) . . . . ? In3 O11 C42 O12 8.0(15) . . . . ? In3 O11 C42 C39 -169.3(7) . . . . ? C40 C39 C42 O12 -6.1(16) . . . . ? C38 C39 C42 O12 175.6(10) . . . . ? C40 C39 C42 O11 171.4(11) . . . . ? C38 C39 C42 O11 -6.9(15) . . . . ? In3 O13 C43 O13 161.3(6) . . . 8_775 ? In2 O19 C50 O20 -178(7) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.283 _refine_diff_density_min -0.934 _refine_diff_density_rms 0.238