# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Youngmee Kim' _publ_contact_author_email ymeekim@ewha.ac.kr loop_ _publ_author_name 'Seong Huh' 'Ja-Min Gu' 'Sung-Jin Kim' 'Youngmee Kim' data_In-MOF_1 _database_code_depnum_ccdc_archive 'CCDC 646879' #TrackingRef '- In_MOF_all.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C60 H50 In2 N2 O17' _chemical_formula_weight 1300.66 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Fddd loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+3/4, -y+3/4, z' '-x+3/4, y, -z+3/4' 'x, -y+3/4, -z+3/4' 'x, y+1/2, z+1/2' '-x+3/4, -y+5/4, z+1/2' '-x+3/4, y+1/2, -z+5/4' 'x, -y+5/4, -z+5/4' 'x+1/2, y, z+1/2' '-x+5/4, -y+3/4, z+1/2' '-x+5/4, y, -z+5/4' 'x+1/2, -y+3/4, -z+5/4' 'x+1/2, y+1/2, z' '-x+5/4, -y+5/4, z' '-x+5/4, y+1/2, -z+3/4' 'x+1/2, -y+5/4, -z+3/4' '-x, -y, -z' 'x-3/4, y-3/4, -z' 'x-3/4, -y, z-3/4' '-x, y-3/4, z-3/4' '-x, -y+1/2, -z+1/2' 'x-3/4, y-1/4, -z+1/2' 'x-3/4, -y+1/2, z-1/4' '-x, y-1/4, z-1/4' '-x+1/2, -y, -z+1/2' 'x-1/4, y-3/4, -z+1/2' 'x-1/4, -y, z-1/4' '-x+1/2, y-3/4, z-1/4' '-x+1/2, -y+1/2, -z' 'x-1/4, y-1/4, -z' 'x-1/4, -y+1/2, z-3/4' '-x+1/2, y-1/4, z-3/4' _cell_length_a 23.760(5) _cell_length_b 39.331(8) _cell_length_c 40.610(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 37951(14) _cell_formula_units_Z 16 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4537 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 20.60 _exptl_crystal_description octagon _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.911 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 10528 _exptl_absorpt_coefficient_mu 0.530 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 57843 _diffrn_reflns_av_R_equivalents 0.0910 _diffrn_reflns_av_sigmaI/netI 0.1949 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -45 _diffrn_reflns_limit_k_max 50 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 53 _diffrn_reflns_theta_min 1.81 _diffrn_reflns_theta_max 28.39 _reflns_number_total 11401 _reflns_number_gt 5155 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _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^)+(0.0961P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11401 _refine_ls_number_parameters 361 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.1800 _refine_ls_R_factor_gt 0.0602 _refine_ls_wR_factor_ref 0.2017 _refine_ls_wR_factor_gt 0.1754 _refine_ls_goodness_of_fit_ref 0.780 _refine_ls_restrained_S_all 0.780 _refine_ls_shift/su_max 0.094 _refine_ls_shift/su_mean 0.010 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 0.1250 0.497220(13) 0.1250 0.0566(2) Uani 1 2 d S . . In2 In 0.8750 0.3750 0.136647(14) 0.0606(2) Uani 1 2 d S . . O11 O 0.1366(2) 0.45797(11) 0.08330(12) 0.0944(16) Uani 1 1 d . . . O12 O 0.05454(19) 0.46945(10) 0.10110(11) 0.0785(14) Uani 1 1 d . . . O13 O -0.1347(3) 0.28550(13) -0.08208(14) 0.1101(19) Uani 1 1 d . . . O14 O -0.0528(2) 0.27690(13) -0.10404(13) 0.1003(17) Uani 1 1 d . . . C11 C 0.0844(3) 0.45391(16) 0.08222(18) 0.072(2) Uani 1 1 d . . . C12 C 0.0612(3) 0.43006(16) 0.05701(18) 0.077(2) Uani 1 1 d . . . C13 C 0.0934(3) 0.4173(2) 0.0311(2) 0.116(3) Uani 1 1 d . . . H13 H 0.1305 0.4243 0.0287 0.139 Uiso 1 1 calc R . . C14 C 0.0711(4) 0.39474(19) 0.0093(2) 0.107(3) Uani 1 1 d . . . H14 H 0.0941 0.3858 -0.0071 0.128 Uiso 1 1 calc R . . C15 C 0.0144(4) 0.38435(17) 0.01068(18) 0.080(2) Uani 1 1 d . . . C16 C -0.0151(3) 0.39653(18) 0.0360(2) 0.099(3) Uani 1 1 d . . . H16 H -0.0523 0.3895 0.0383 0.119 Uiso 1 1 calc R . . C17 C 0.0071(3) 0.42010(17) 0.06004(17) 0.087(2) Uani 1 1 d . . . H17 H -0.0153 0.4282 0.0771 0.105 Uiso 1 1 calc R . . C18 C -0.0101(4) 0.35985(17) -0.01177(18) 0.082(2) Uani 1 1 d . . . C19 C -0.0634(4) 0.3505(2) -0.0117(2) 0.150(4) Uani 1 1 d . . . H19 H -0.0866 0.3602 0.0042 0.180 Uiso 1 1 calc R . . C110 C -0.0872(4) 0.3284(2) -0.0326(2) 0.148(4) Uani 1 1 d . . . H110 H -0.1248 0.3225 -0.0300 0.178 Uiso 1 1 calc R . . C111 C -0.0571(4) 0.31483(16) -0.05718(19) 0.082(2) Uani 1 1 d . . . C112 C -0.0025(5) 0.3211(2) -0.0564(2) 0.159(5) Uani 1 1 d . . . H112 H 0.0206 0.3098 -0.0713 0.191 Uiso 1 1 calc R . . C113 C 0.0212(4) 0.3432(3) -0.0350(2) 0.161(5) Uani 1 1 d . . . H113 H 0.0597 0.3472 -0.0362 0.193 Uiso 1 1 calc R . . C114 C -0.0817(4) 0.29096(17) -0.0829(2) 0.086(3) Uani 1 1 d . . . O21 O 0.7953(2) 0.39897(11) 0.11434(11) 0.0801(14) Uani 1 1 d . . . O22 O 0.8786(2) 0.41492(12) 0.09661(13) 0.0941(16) Uani 1 1 d . . . O23 O 0.6885(2) 0.59369(11) -0.08835(12) 0.0935(16) Uani 1 1 d . . . O24 O 0.6042(2) 0.58543(14) -0.06986(15) 0.106(2) Uani 1 1 d . . . C21 C 0.8266(4) 0.41697(16) 0.09579(18) 0.077(2) Uani 1 1 d . . . C22 C 0.7975(4) 0.44099(17) 0.07183(17) 0.075(2) Uani 1 1 d . . . C23 C 0.7410(3) 0.44095(18) 0.06614(19) 0.094(2) Uani 1 1 d . . . H23 H 0.7183 0.4260 0.0779 0.113 Uiso 1 1 calc R . . C24 C 0.7168(3) 0.4622(2) 0.0438(2) 0.115(3) Uani 1 1 d . . . H24 H 0.6782 0.4614 0.0401 0.138 Uiso 1 1 calc R . . C25 C 0.7502(4) 0.48515(17) 0.02628(18) 0.088(2) Uani 1 1 d . . . C26 C 0.8083(3) 0.4848(2) 0.0311(2) 0.120(3) Uani 1 1 d . . . H26 H 0.8315 0.4989 0.0187 0.144 Uiso 1 1 calc R . . C27 C 0.8306(3) 0.4639(2) 0.0538(2) 0.121(3) Uani 1 1 d . . . H27 H 0.8691 0.4647 0.0577 0.145 Uiso 1 1 calc R . . C28 C 0.7251(4) 0.50957(19) 0.0016(2) 0.091(2) Uani 1 1 d . . . C29 C 0.6686(4) 0.5195(2) 0.0042(2) 0.116(3) Uani 1 1 d . . . H29 H 0.6461 0.5120 0.0216 0.139 Uiso 1 1 calc R . . C210 C 0.6471(4) 0.5413(2) -0.0205(2) 0.121(3) Uani 1 1 d . . . H210 H 0.6090 0.5468 -0.0201 0.145 Uiso 1 1 calc R . . C211 C 0.6807(4) 0.55490(17) -0.04554(18) 0.084(2) Uani 1 1 d . . . C212 C 0.7339(4) 0.54414(18) -0.04654(18) 0.092(2) Uani 1 1 d . . . H212 H 0.7566 0.5524 -0.0634 0.110 Uiso 1 1 calc R . . C213 C 0.7578(3) 0.52174(18) -0.02467(19) 0.093(2) Uani 1 1 d . . . H213 H 0.7949 0.5148 -0.0272 0.112 Uiso 1 1 calc R . . C214 C 0.6535(5) 0.57928(18) -0.06855(19) 0.085(2) Uani 1 1 d . . . N31 N 0.7067(8) 0.3943(4) 0.1651(5) 0.204(8) Uiso 0.50 1 d PD . . C31 C 0.6857(7) 0.3663(4) 0.1441(4) 0.105(5) Uiso 0.50 1 d PD . . C32 C 0.7277(13) 0.3947(8) 0.1995(5) 0.268(14) Uiso 0.50 1 d PD . . N41 N 0.9299(7) 0.4932(4) 0.1219(5) 0.161(6) Uiso 0.50 1 d PD . . C41 C 0.9566(11) 0.5175(6) 0.0988(6) 0.243(12) Uiso 0.50 1 d PD . . C42 C 0.8863(19) 0.5152(14) 0.1369(14) 0.55(4) Uiso 0.50 1 d PD . . O1W O 0.1250 0.6250 0.1250 0.372(14) Uiso 1 4 d S . . O2W O 1.0000 0.5000 0.0000 0.360(19) Uiso 0.50 2 d SP . . 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 0.0773(5) 0.0461(4) 0.0464(4) 0.000 0.0025(4) 0.000 In2 0.0781(5) 0.0528(4) 0.0507(4) 0.000 0.000 -0.0010(3) O11 0.104(4) 0.083(3) 0.096(4) -0.042(3) 0.001(3) -0.007(3) O12 0.096(4) 0.072(3) 0.068(3) -0.030(2) 0.016(3) -0.001(3) O13 0.130(5) 0.093(4) 0.107(5) -0.038(3) -0.017(4) 0.002(4) O14 0.129(5) 0.094(4) 0.078(4) -0.034(3) 0.004(3) -0.018(3) C11 0.081(6) 0.060(5) 0.075(6) -0.004(4) 0.002(5) -0.014(4) C12 0.082(5) 0.073(5) 0.075(5) -0.025(4) 0.003(4) -0.021(4) C13 0.092(6) 0.133(7) 0.122(8) -0.054(6) 0.018(6) -0.017(5) C14 0.117(7) 0.104(6) 0.099(7) -0.060(5) 0.020(6) -0.012(5) C15 0.097(6) 0.074(5) 0.069(5) -0.036(4) 0.009(4) 0.001(4) C16 0.101(6) 0.093(6) 0.103(7) -0.021(5) -0.003(5) -0.039(5) C17 0.103(6) 0.089(5) 0.070(5) -0.032(4) 0.007(5) -0.013(5) C18 0.108(6) 0.070(5) 0.068(5) -0.020(4) 0.000(5) -0.011(4) C19 0.128(8) 0.189(10) 0.134(9) -0.115(8) 0.036(7) -0.043(7) C110 0.125(8) 0.179(10) 0.141(9) -0.102(8) 0.019(7) -0.047(7) C111 0.117(7) 0.053(4) 0.076(6) -0.010(4) -0.023(5) -0.015(4) C112 0.156(10) 0.173(10) 0.148(10) -0.108(8) 0.031(8) -0.049(8) C113 0.120(8) 0.226(11) 0.137(9) -0.121(9) 0.024(7) -0.060(7) C114 0.132(8) 0.051(5) 0.076(6) 0.005(4) -0.021(6) 0.002(5) O21 0.099(4) 0.069(3) 0.073(4) 0.016(2) 0.000(3) 0.003(3) O22 0.079(4) 0.102(4) 0.101(4) 0.036(3) 0.000(3) 0.014(3) O23 0.147(5) 0.066(3) 0.068(3) 0.015(3) 0.005(3) 0.029(3) O24 0.106(4) 0.098(4) 0.114(5) 0.032(3) -0.016(4) 0.013(4) C21 0.113(7) 0.053(4) 0.064(5) 0.003(4) -0.005(5) 0.001(5) C22 0.089(6) 0.072(5) 0.064(5) 0.015(4) -0.001(4) 0.011(4) C23 0.096(6) 0.094(6) 0.093(6) 0.047(5) 0.009(5) 0.006(5) C24 0.085(6) 0.130(7) 0.128(8) 0.068(6) 0.011(5) 0.019(5) C25 0.129(7) 0.069(5) 0.065(5) 0.032(4) 0.006(5) 0.011(5) C26 0.088(6) 0.137(7) 0.134(8) 0.085(6) -0.008(6) 0.012(6) C27 0.085(6) 0.130(7) 0.149(9) 0.068(7) -0.017(6) 0.002(5) C28 0.102(7) 0.085(5) 0.086(6) 0.026(4) -0.013(5) 0.010(5) C29 0.120(7) 0.125(7) 0.104(7) 0.052(6) 0.022(6) 0.032(6) C210 0.125(8) 0.112(7) 0.125(8) 0.032(6) -0.014(6) 0.043(6) C211 0.118(7) 0.069(5) 0.065(5) 0.021(4) 0.020(5) 0.009(5) C212 0.110(7) 0.091(6) 0.074(6) 0.033(4) 0.016(5) 0.018(5) C213 0.102(6) 0.089(5) 0.090(6) 0.038(5) 0.017(5) 0.002(5) C214 0.142(8) 0.056(5) 0.056(5) 0.013(4) -0.002(6) 0.003(5) _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 O12 2.222(4) . ? In1 O12 2.222(4) 11_454 ? In1 O14 2.242(5) 18_665 ? In1 O14 2.243(5) 20_566 ? In1 O11 2.308(4) . ? In1 O11 2.308(4) 11_454 ? In1 O13 2.315(5) 18_665 ? In1 O13 2.315(5) 20_566 ? In1 C11 2.618(7) 11_454 ? In1 C11 2.618(7) . ? In1 C114 2.634(8) 18_665 ? In1 C114 2.635(8) 20_566 ? In2 O23 2.196(4) 19_666 ? In2 O23 2.196(4) 32_656 ? In2 O22 2.262(4) 2_655 ? In2 O22 2.262(5) . ? In2 O21 2.300(4) 2_655 ? In2 O21 2.300(4) . ? In2 O24 2.405(5) 19_666 ? In2 O24 2.405(5) 32_656 ? In2 C21 2.607(7) . ? In2 C21 2.607(7) 2_655 ? In2 C214 2.646(8) 19_666 ? In2 C214 2.646(8) 32_656 ? O11 C11 1.252(7) . ? O12 C11 1.209(7) . ? O13 C114 1.278(9) . ? O13 In1 2.315(5) 30 ? O14 C114 1.230(9) . ? O14 In1 2.242(5) 30 ? C11 C12 1.494(9) . ? C12 C17 1.349(8) . ? C12 C13 1.393(9) . ? C13 C14 1.361(9) . ? C13 H13 0.9300 . ? C14 C15 1.408(9) . ? C14 H14 0.9300 . ? C15 C16 1.334(9) . ? C15 C18 1.449(9) . ? C16 C17 1.447(8) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C18 C19 1.320(10) . ? C18 C113 1.369(10) . ? C19 C110 1.339(10) . ? C19 H19 0.9300 . ? C110 C111 1.338(10) . ? C110 H110 0.9300 . ? C111 C112 1.321(10) . ? C111 C114 1.521(9) . ? C112 C113 1.351(10) . ? C112 H112 0.9300 . ? C113 H113 0.9300 . ? C114 In1 2.634(8) 30 ? O21 C21 1.273(8) . ? O22 C21 1.238(8) . ? O23 C214 1.288(8) . ? O23 In2 2.196(4) 27_565 ? O24 C214 1.196(9) . ? O24 In2 2.405(5) 27_565 ? C21 C22 1.522(9) . ? C22 C23 1.362(8) . ? C22 C27 1.402(9) . ? C23 C24 1.362(8) . ? C23 H23 0.9300 . ? C24 C25 1.395(9) . ? C24 H24 0.9300 . ? C25 C26 1.395(9) . ? C25 C28 1.511(9) . ? C26 C27 1.343(9) . ? C26 H26 0.9300 . ? C27 H27 0.9300 . ? C28 C213 1.402(9) . ? C28 C29 1.404(9) . ? C29 C210 1.418(9) . ? C29 H29 0.9300 . ? C210 C211 1.399(10) . ? C210 H210 0.9300 . ? C211 C212 1.334(9) . ? C211 C214 1.487(10) . ? C212 C213 1.374(9) . ? C212 H212 0.9300 . ? C213 H213 0.9300 . ? C214 In2 2.646(8) 27_565 ? N31 C31 1.480(2) . ? N31 C32 1.480(2) . ? N41 C41 1.480(2) . ? N41 C42 1.481(2) . ? 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 O12 In1 O12 121.1(2) . 11_454 ? O12 In1 O14 131.79(18) . 18_665 ? O12 In1 O14 81.11(18) 11_454 18_665 ? O12 In1 O14 81.11(18) . 20_566 ? O12 In1 O14 131.78(18) 11_454 20_566 ? O14 In1 O14 117.3(3) 18_665 20_566 ? O12 In1 O11 55.99(15) . . ? O12 In1 O11 84.37(17) 11_454 . ? O14 In1 O11 88.77(19) 18_665 . ? O14 In1 O11 135.88(19) 20_566 . ? O12 In1 O11 84.37(17) . 11_454 ? O12 In1 O11 55.98(15) 11_454 11_454 ? O14 In1 O11 135.89(19) 18_665 11_454 ? O14 In1 O11 88.76(19) 20_566 11_454 ? O11 In1 O11 96.0(3) . 11_454 ? O12 In1 O13 85.18(19) . 18_665 ? O12 In1 O13 136.35(18) 11_454 18_665 ? O14 In1 O13 56.74(17) 18_665 18_665 ? O14 In1 O13 82.59(19) 20_566 18_665 ? O11 In1 O13 83.94(19) . 18_665 ? O11 In1 O13 167.3(2) 11_454 18_665 ? O12 In1 O13 136.34(18) . 20_566 ? O12 In1 O13 85.18(19) 11_454 20_566 ? O14 In1 O13 82.60(19) 18_665 20_566 ? O14 In1 O13 56.74(17) 20_566 20_566 ? O11 In1 O13 167.4(2) . 20_566 ? O11 In1 O13 83.94(19) 11_454 20_566 ? O13 In1 O13 98.8(3) 18_665 20_566 ? O12 In1 C11 104.4(2) . 11_454 ? O12 In1 C11 27.41(17) 11_454 11_454 ? O14 In1 C11 108.0(2) 18_665 11_454 ? O14 In1 C11 111.7(2) 20_566 11_454 ? O11 In1 C11 90.45(18) . 11_454 ? O11 In1 C11 28.58(17) 11_454 11_454 ? O13 In1 C11 163.7(2) 18_665 11_454 ? O13 In1 C11 83.5(2) 20_566 11_454 ? O12 In1 C11 27.41(17) . . ? O12 In1 C11 104.4(2) 11_454 . ? O14 In1 C11 111.7(2) 18_665 . ? O14 In1 C11 108.0(2) 20_566 . ? O11 In1 C11 28.58(17) . . ? O11 In1 C11 90.44(18) 11_454 . ? O13 In1 C11 83.5(2) 18_665 . ? O13 In1 C11 163.7(2) 20_566 . ? C11 In1 C11 98.8(3) 11_454 . ? O12 In1 C114 109.4(2) . 18_665 ? O12 In1 C114 108.1(3) 11_454 18_665 ? O14 In1 C114 27.8(2) 18_665 18_665 ? O14 In1 C114 101.8(2) 20_566 18_665 ? O11 In1 C114 85.1(2) . 18_665 ? O11 In1 C114 163.6(3) 11_454 18_665 ? O13 In1 C114 29.0(2) 18_665 18_665 ? O13 In1 C114 91.43(19) 20_566 18_665 ? C11 In1 C114 135.3(3) 11_454 18_665 ? C11 In1 C114 98.0(2) . 18_665 ? O12 In1 C114 108.1(3) . 20_566 ? O12 In1 C114 109.4(2) 11_454 20_566 ? O14 In1 C114 101.8(2) 18_665 20_566 ? O14 In1 C114 27.7(2) 20_566 20_566 ? O11 In1 C114 163.6(3) . 20_566 ? O11 In1 C114 85.1(2) 11_454 20_566 ? O13 In1 C114 91.43(19) 18_665 20_566 ? O13 In1 C114 29.0(2) 20_566 20_566 ? C11 In1 C114 98.0(2) 11_454 20_566 ? C11 In1 C114 135.3(3) . 20_566 ? C114 In1 C114 98.5(3) 18_665 20_566 ? O23 In2 O23 124.9(3) 19_666 32_656 ? O23 In2 O22 138.4(2) 19_666 2_655 ? O23 In2 O22 85.25(18) 32_656 2_655 ? O23 In2 O22 85.25(18) 19_666 . ? O23 In2 O22 138.4(2) 32_656 . ? O22 In2 O22 88.1(3) 2_655 . ? O23 In2 O21 81.20(19) 19_666 2_655 ? O23 In2 O21 121.15(17) 32_656 2_655 ? O22 In2 O21 57.55(15) 2_655 2_655 ? O22 In2 O21 88.30(17) . 2_655 ? O23 In2 O21 121.15(17) 19_666 . ? O23 In2 O21 81.20(19) 32_656 . ? O22 In2 O21 88.30(17) 2_655 . ? O22 In2 O21 57.55(15) . . ? O21 In2 O21 133.6(2) 2_655 . ? O23 In2 O24 55.84(17) 19_666 19_666 ? O23 In2 O24 83.24(18) 32_656 19_666 ? O22 In2 O24 165.74(19) 2_655 19_666 ? O22 In2 O24 95.0(2) . 19_666 ? O21 In2 O24 136.33(18) 2_655 19_666 ? O21 In2 O24 81.67(18) . 19_666 ? O23 In2 O24 83.24(18) 19_666 32_656 ? O23 In2 O24 55.84(17) 32_656 32_656 ? O22 In2 O24 95.0(2) 2_655 32_656 ? O22 In2 O24 165.75(19) . 32_656 ? O21 In2 O24 81.67(18) 2_655 32_656 ? O21 In2 O24 136.33(18) . 32_656 ? O24 In2 O24 85.5(3) 19_666 32_656 ? O23 In2 C21 104.0(2) 19_666 . ? O23 In2 C21 110.3(3) 32_656 . ? O22 In2 C21 88.01(18) 2_655 . ? O22 In2 C21 28.33(18) . . ? O21 In2 C21 111.8(2) 2_655 . ? O21 In2 C21 29.2(2) . . ? O24 In2 C21 88.1(2) 19_666 . ? O24 In2 C21 165.3(2) 32_656 . ? O23 In2 C21 110.3(3) 19_666 2_655 ? O23 In2 C21 104.0(2) 32_656 2_655 ? O22 In2 C21 28.33(18) 2_655 2_655 ? O22 In2 C21 88.01(18) . 2_655 ? O21 In2 C21 29.2(2) 2_655 2_655 ? O21 In2 C21 111.8(2) . 2_655 ? O24 In2 C21 165.3(2) 19_666 2_655 ? O24 In2 C21 88.1(2) 32_656 2_655 ? C21 In2 C21 101.0(3) . 2_655 ? O23 In2 C214 29.0(2) 19_666 19_666 ? O23 In2 C214 103.8(2) 32_656 19_666 ? O22 In2 C214 167.3(3) 2_655 19_666 ? O22 In2 C214 90.7(2) . 19_666 ? O21 In2 C214 109.8(3) 2_655 19_666 ? O21 In2 C214 101.7(2) . 19_666 ? O24 In2 C214 26.9(2) 19_666 19_666 ? O24 In2 C214 83.25(18) 32_656 19_666 ? C21 In2 C214 96.9(2) . 19_666 ? C21 In2 C214 139.0(3) 2_655 19_666 ? O23 In2 C214 103.8(2) 19_666 32_656 ? O23 In2 C214 29.0(2) 32_656 32_656 ? O22 In2 C214 90.7(2) 2_655 32_656 ? O22 In2 C214 167.3(3) . 32_656 ? O21 In2 C214 101.7(2) 2_655 32_656 ? O21 In2 C214 109.8(3) . 32_656 ? O24 In2 C214 83.24(18) 19_666 32_656 ? O24 In2 C214 26.9(2) 32_656 32_656 ? C21 In2 C214 139.0(3) . 32_656 ? C21 In2 C214 96.9(2) 2_655 32_656 ? C214 In2 C214 93.1(3) 19_666 32_656 ? C11 O11 In1 89.6(4) . . ? C11 O12 In1 94.8(4) . . ? C114 O13 In1 89.5(5) . 30 ? C114 O14 In1 94.2(5) . 30 ? O12 C11 O11 119.6(7) . . ? O12 C11 C12 122.4(7) . . ? O11 C11 C12 118.0(7) . . ? O12 C11 In1 57.8(4) . . ? O11 C11 In1 61.8(4) . . ? C12 C11 In1 178.2(5) . . ? C17 C12 C13 119.2(7) . . ? C17 C12 C11 118.1(7) . . ? C13 C12 C11 122.8(7) . . ? C14 C13 C12 120.8(8) . . ? C14 C13 H13 119.6 . . ? C12 C13 H13 119.6 . . ? C13 C14 C15 122.4(7) . . ? C13 C14 H14 118.8 . . ? C15 C14 H14 118.8 . . ? C16 C15 C14 115.5(7) . . ? C16 C15 C18 120.8(8) . . ? C14 C15 C18 123.5(7) . . ? C15 C16 C17 123.9(7) . . ? C15 C16 H16 118.1 . . ? C17 C16 H16 118.1 . . ? C12 C17 C16 118.2(7) . . ? C12 C17 H17 120.9 . . ? C16 C17 H17 120.9 . . ? C19 C18 C113 112.9(7) . . ? C19 C18 C15 124.8(8) . . ? C113 C18 C15 122.3(8) . . ? C18 C19 C110 125.7(9) . . ? C18 C19 H19 117.1 . . ? C110 C19 H19 117.1 . . ? C111 C110 C19 120.5(9) . . ? C111 C110 H110 119.7 . . ? C19 C110 H110 119.7 . . ? C112 C111 C110 115.5(8) . . ? C112 C111 C114 120.6(9) . . ? C110 C111 C114 123.7(9) . . ? C111 C112 C113 123.1(9) . . ? C111 C112 H112 118.5 . . ? C113 C112 H112 118.5 . . ? C112 C113 C18 121.6(9) . . ? C112 C113 H113 119.2 . . ? C18 C113 H113 119.2 . . ? O14 C114 O13 119.5(8) . . ? O14 C114 C111 122.9(9) . . ? O13 C114 C111 117.6(8) . . ? O14 C114 In1 58.1(4) . 30 ? O13 C114 In1 61.5(4) . 30 ? C111 C114 In1 177.0(5) . 30 ? C21 O21 In2 88.9(5) . . ? C21 O22 In2 91.5(4) . . ? C214 O23 In2 95.3(5) . 27_565 ? C214 O24 In2 87.9(5) . 27_565 ? O22 C21 O21 122.0(7) . . ? O22 C21 C22 120.7(7) . . ? O21 C21 C22 117.2(8) . . ? O22 C21 In2 60.1(4) . . ? O21 C21 In2 61.9(4) . . ? C22 C21 In2 178.9(6) . . ? C23 C22 C27 117.6(7) . . ? C23 C22 C21 123.8(7) . . ? C27 C22 C21 118.6(7) . . ? C24 C23 C22 121.9(7) . . ? C24 C23 H23 119.1 . . ? C22 C23 H23 119.0 . . ? C23 C24 C25 119.8(7) . . ? C23 C24 H24 120.1 . . ? C25 C24 H24 120.1 . . ? C24 C25 C26 118.9(7) . . ? C24 C25 C28 121.7(8) . . ? C26 C25 C28 119.3(7) . . ? C27 C26 C25 119.5(8) . . ? C27 C26 H26 120.2 . . ? C25 C26 H26 120.2 . . ? C26 C27 C22 122.0(8) . . ? C26 C27 H27 119.0 . . ? C22 C27 H27 119.0 . . ? C213 C28 C29 119.6(7) . . ? C213 C28 C25 120.3(7) . . ? C29 C28 C25 120.1(8) . . ? C28 C29 C210 117.3(8) . . ? C28 C29 H29 121.4 . . ? C210 C29 H29 121.4 . . ? C211 C210 C29 122.8(8) . . ? C211 C210 H210 118.6 . . ? C29 C210 H210 118.6 . . ? C212 C211 C210 116.2(7) . . ? C212 C211 C214 126.7(8) . . ? C210 C211 C214 117.1(8) . . ? C211 C212 C213 125.1(7) . . ? C211 C212 H212 117.4 . . ? C213 C212 H212 117.4 . . ? C212 C213 C28 118.8(7) . . ? C212 C213 H213 120.6 . . ? C28 C213 H213 120.6 . . ? O24 C214 O23 121.0(8) . . ? O24 C214 C211 125.7(9) . . ? O23 C214 C211 113.3(8) . . ? O24 C214 In2 65.3(5) . 27_565 ? O23 C214 In2 55.7(4) . 27_565 ? C211 C214 In2 169.0(7) . 27_565 ? C31 N31 C32 132(2) . . ? C41 N41 C42 101(3) . . ? _diffrn_measured_fraction_theta_max 0.957 _diffrn_reflns_theta_full 28.39 _diffrn_measured_fraction_theta_full 0.957 _refine_diff_density_max 0.907 _refine_diff_density_min -0.362 _refine_diff_density_rms 0.121 data_In-MOF+AO_1 _database_code_depnum_ccdc_archive 'CCDC 804063' #TrackingRef '- In_MOF_all.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C56 H32 In2 O16' _chemical_formula_weight 1190.46 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 Orthorhombic _symmetry_space_group_name_H-M Fddd loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+3/4, -y+3/4, z' '-x+3/4, y, -z+3/4' 'x, -y+3/4, -z+3/4' 'x, y+1/2, z+1/2' '-x+3/4, -y+5/4, z+1/2' '-x+3/4, y+1/2, -z+5/4' 'x, -y+5/4, -z+5/4' 'x+1/2, y, z+1/2' '-x+5/4, -y+3/4, z+1/2' '-x+5/4, y, -z+5/4' 'x+1/2, -y+3/4, -z+5/4' 'x+1/2, y+1/2, z' '-x+5/4, -y+5/4, z' '-x+5/4, y+1/2, -z+3/4' 'x+1/2, -y+5/4, -z+3/4' '-x, -y, -z' 'x-3/4, y-3/4, -z' 'x-3/4, -y, z-3/4' '-x, y-3/4, z-3/4' '-x, -y+1/2, -z+1/2' 'x-3/4, y-1/4, -z+1/2' 'x-3/4, -y+1/2, z-1/4' '-x, y-1/4, z-1/4' '-x+1/2, -y, -z+1/2' 'x-1/4, y-3/4, -z+1/2' 'x-1/4, -y, z-1/4' '-x+1/2, y-3/4, z-1/4' '-x+1/2, -y+1/2, -z' 'x-1/4, y-1/4, -z' 'x-1/4, -y+1/2, z-3/4' '-x+1/2, y-1/4, z-3/4' _cell_length_a 23.088(3) _cell_length_b 39.262(5) _cell_length_c 41.133(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 37286(8) _cell_formula_units_Z 16 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4147 _cell_measurement_theta_min 2.27 _cell_measurement_theta_max 20.33 _exptl_crystal_description octagon _exptl_crystal_colour orange _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.848 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 9504 _exptl_absorpt_coefficient_mu 0.534 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 50211 _diffrn_reflns_av_R_equivalents 0.1025 _diffrn_reflns_av_sigmaI/netI 0.1565 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -48 _diffrn_reflns_limit_k_max 48 _diffrn_reflns_limit_l_min -50 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 26.00 _reflns_number_total 9114 _reflns_number_gt 2975 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _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^)+(0.1060P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9114 _refine_ls_number_parameters 335 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1483 _refine_ls_R_factor_gt 0.0686 _refine_ls_wR_factor_ref 0.2091 _refine_ls_wR_factor_gt 0.1946 _refine_ls_goodness_of_fit_ref 0.822 _refine_ls_restrained_S_all 0.822 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group In1 In 0.1250 0.490528(15) 0.1250 0.0569(3) Uani 1 2 d S . . In2 In 0.8750 0.3750 0.139063(15) 0.0624(3) Uani 1 2 d S . . O11 O 0.1375(2) 0.45049(13) 0.08550(12) 0.0859(17) Uani 1 1 d . . . O12 O 0.0508(2) 0.46450(12) 0.09992(11) 0.0710(14) Uani 1 1 d . . . O13 O -0.1356(3) 0.27883(16) -0.08316(14) 0.102(2) Uani 1 1 d . . . O14 O -0.0500(3) 0.26976(14) -0.10280(13) 0.0962(19) Uani 1 1 d . . . C11 C 0.0834(4) 0.44766(18) 0.08239(18) 0.063(2) Uani 1 1 d . . . C12 C 0.0609(4) 0.42398(18) 0.05759(18) 0.071(2) Uani 1 1 d . . . C13 C 0.0954(4) 0.4111(2) 0.0318(2) 0.116(3) Uani 1 1 d . . . H13 H 0.1336 0.4183 0.0298 0.140 Uiso 1 1 calc R . . C14 C 0.0734(4) 0.3881(2) 0.0098(2) 0.117(4) Uani 1 1 d . . . H14 H 0.0977 0.3787 -0.0059 0.140 Uiso 1 1 calc R . . C15 C 0.0147(4) 0.3787(2) 0.01054(18) 0.079(2) Uani 1 1 d . . . C16 C -0.0193(4) 0.39179(19) 0.0350(2) 0.086(3) Uani 1 1 d . . . H16 H -0.0580 0.3854 0.0361 0.104 Uiso 1 1 calc R . . C17 C 0.0026(4) 0.41463(19) 0.05817(17) 0.079(2) Uani 1 1 d . . . H17 H -0.0218 0.4236 0.0740 0.095 Uiso 1 1 calc R . . C18 C -0.0106(4) 0.3542(2) -0.01307(19) 0.078(2) Uani 1 1 d . . . C19 C -0.0644(5) 0.3463(3) -0.0139(3) 0.159(5) Uani 1 1 d . . . H19 H -0.0890 0.3565 0.0012 0.190 Uiso 1 1 calc R . . C110 C -0.0880(5) 0.3238(3) -0.0356(3) 0.169(6) Uani 1 1 d . . . H110 H -0.1273 0.3187 -0.0342 0.202 Uiso 1 1 calc R . . C111 C -0.0568(5) 0.3091(2) -0.0584(2) 0.083(3) Uani 1 1 d . . . C112 C 0.0007(6) 0.3147(3) -0.0567(2) 0.150(5) Uani 1 1 d . . . H112 H 0.0255 0.3032 -0.0708 0.180 Uiso 1 1 calc R . . C113 C 0.0228(5) 0.3372(3) -0.0344(2) 0.160(5) Uani 1 1 d . . . H113 H 0.0626 0.3409 -0.0341 0.192 Uiso 1 1 calc R . . C114 C -0.0821(5) 0.2843(2) -0.0835(2) 0.081(3) Uani 1 1 d . . . O21 O 0.7938(2) 0.39944(14) 0.11578(12) 0.0818(17) Uani 1 1 d . . . O22 O 0.8789(3) 0.41514(14) 0.10028(12) 0.0989(18) Uani 1 1 d . . . O23 O 0.6931(2) 0.59520(12) -0.08641(12) 0.0815(16) Uani 1 1 d . . . O24 O 0.6063(3) 0.58573(14) -0.06869(13) 0.0911(19) Uani 1 1 d . . . C21 C 0.8228(5) 0.4173(2) 0.0986(2) 0.079(3) Uani 1 1 d . . . C22 C 0.7995(4) 0.4421(2) 0.07430(19) 0.080(2) Uani 1 1 d . . . C23 C 0.7411(4) 0.4437(2) 0.0697(2) 0.096(3) Uani 1 1 d . . . H23 H 0.7162 0.4299 0.0816 0.115 Uiso 1 1 calc R . . C24 C 0.7197(4) 0.4660(2) 0.0472(2) 0.106(3) Uani 1 1 d . . . H24 H 0.6797 0.4669 0.0446 0.127 Uiso 1 1 calc R . . C25 C 0.7525(4) 0.4869(2) 0.0283(2) 0.079(2) Uani 1 1 d . . . C26 C 0.8111(5) 0.4855(3) 0.0328(2) 0.135(4) Uani 1 1 d . . . H26 H 0.8352 0.4998 0.0209 0.163 Uiso 1 1 calc R . . C27 C 0.8357(4) 0.4620(3) 0.0559(2) 0.134(4) Uani 1 1 d . . . H27 H 0.8757 0.4603 0.0584 0.161 Uiso 1 1 calc R . . C28 C 0.7280(4) 0.5111(2) 0.00344(19) 0.085(3) Uani 1 1 d . . . C29 C 0.6714(4) 0.5222(2) 0.0055(2) 0.119(4) Uani 1 1 d . . . H29 H 0.6479 0.5146 0.0224 0.142 Uiso 1 1 calc R . . C210 C 0.6497(4) 0.5445(2) -0.0172(2) 0.121(4) Uani 1 1 d . . . H210 H 0.6115 0.5517 -0.0155 0.145 Uiso 1 1 calc R . . C211 C 0.6838(4) 0.5563(2) -0.04270(18) 0.076(2) Uani 1 1 d . . . C212 C 0.7400(4) 0.5463(2) -0.04411(19) 0.088(3) Uani 1 1 d . . . H212 H 0.7637 0.5545 -0.0607 0.106 Uiso 1 1 calc R . . C213 C 0.7626(4) 0.52407(19) -0.0210(2) 0.089(3) Uani 1 1 d . . . H213 H 0.8014 0.5179 -0.0221 0.107 Uiso 1 1 calc R . . C214 C 0.6600(5) 0.5802(2) -0.0670(2) 0.077(2) Uani 1 1 d . . . 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 0.0811(6) 0.0485(4) 0.0411(4) 0.000 0.0027(4) 0.000 In2 0.0839(6) 0.0582(5) 0.0449(4) 0.000 0.000 0.0005(4) O11 0.087(5) 0.087(4) 0.083(4) -0.032(3) 0.008(3) -0.004(3) O12 0.082(4) 0.070(3) 0.061(3) -0.023(3) 0.016(3) -0.001(3) O13 0.115(5) 0.099(4) 0.091(4) -0.034(3) -0.014(4) -0.005(4) O14 0.130(5) 0.095(4) 0.064(4) -0.026(3) 0.005(4) -0.016(4) C11 0.075(6) 0.059(5) 0.056(5) -0.004(4) 0.000(5) -0.014(5) C12 0.080(6) 0.065(5) 0.068(5) -0.020(4) 0.005(5) -0.012(5) C13 0.072(6) 0.148(9) 0.130(9) -0.065(7) 0.021(6) -0.020(6) C14 0.091(8) 0.150(9) 0.110(7) -0.091(7) 0.030(6) -0.033(6) C15 0.103(7) 0.071(5) 0.061(5) -0.023(4) 0.001(5) 0.003(6) C16 0.083(6) 0.087(6) 0.089(6) -0.031(5) -0.001(5) -0.024(5) C17 0.088(7) 0.079(5) 0.069(6) -0.029(4) 0.016(5) -0.003(5) C18 0.094(7) 0.076(5) 0.063(5) -0.030(5) -0.006(5) -0.008(5) C19 0.091(8) 0.210(12) 0.175(11) -0.148(10) 0.014(8) -0.021(8) C110 0.104(9) 0.227(14) 0.175(11) -0.142(11) 0.021(8) -0.026(8) C111 0.107(8) 0.077(6) 0.064(6) -0.012(5) -0.015(6) -0.020(6) C112 0.181(12) 0.171(11) 0.099(8) -0.087(7) 0.052(8) -0.068(10) C113 0.115(9) 0.231(13) 0.134(9) -0.122(9) 0.029(7) -0.065(9) C114 0.128(9) 0.057(5) 0.058(6) -0.004(4) -0.005(6) -0.007(6) O21 0.092(4) 0.090(4) 0.063(4) 0.025(3) 0.013(3) 0.006(3) O22 0.118(6) 0.100(4) 0.079(4) 0.036(3) 0.011(4) 0.018(4) O23 0.109(5) 0.068(3) 0.068(4) 0.016(3) 0.008(3) 0.003(3) O24 0.105(5) 0.083(4) 0.085(4) 0.022(3) 0.002(4) 0.011(4) C21 0.086(7) 0.082(6) 0.070(6) -0.006(5) -0.008(5) 0.028(6) C22 0.103(8) 0.076(6) 0.059(5) 0.025(4) 0.000(5) 0.011(6) C23 0.097(8) 0.106(7) 0.084(6) 0.052(5) 0.005(5) 0.009(6) C24 0.073(6) 0.123(7) 0.121(8) 0.059(7) 0.015(6) 0.008(6) C25 0.077(6) 0.079(6) 0.080(6) 0.027(5) 0.008(5) 0.018(5) C26 0.113(9) 0.154(10) 0.140(9) 0.095(8) 0.021(7) 0.018(8) C27 0.099(8) 0.160(10) 0.145(9) 0.092(8) -0.012(7) 0.007(7) C28 0.108(8) 0.080(6) 0.067(6) 0.022(5) 0.004(5) 0.006(6) C29 0.098(8) 0.161(9) 0.097(7) 0.070(7) 0.027(6) 0.045(7) C210 0.111(8) 0.147(9) 0.104(8) 0.055(7) 0.009(6) 0.043(7) C211 0.097(7) 0.078(6) 0.053(5) 0.023(4) 0.004(5) 0.002(5) C212 0.096(7) 0.091(6) 0.077(6) 0.032(5) 0.016(5) 0.022(6) C213 0.104(7) 0.076(6) 0.088(6) 0.026(5) 0.024(6) 0.018(5) C214 0.104(8) 0.062(5) 0.066(6) 0.002(5) 0.005(6) 0.008(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag In1 O12 2.246(5) . ? In1 O12 2.246(5) 11_454 ? In1 O14 2.269(5) 18_665 ? In1 O14 2.269(5) 20_566 ? In1 O11 2.279(5) . ? In1 O11 2.279(5) 11_454 ? In1 O13 2.299(5) 20_566 ? In1 O13 2.299(5) 18_665 ? In1 C11 2.613(7) . ? In1 C11 2.613(7) 11_454 ? In1 C114 2.617(9) 18_665 ? In1 C114 2.617(9) 20_566 ? In2 O23 2.205(5) 19_666 ? In2 O23 2.205(5) 32_656 ? In2 O22 2.244(5) 2_655 ? In2 O22 2.244(5) . ? In2 O21 2.313(5) 2_655 ? In2 O21 2.313(5) . ? In2 O24 2.363(5) 19_666 ? In2 O24 2.363(5) 32_656 ? In2 C21 2.643(9) . ? In2 C21 2.643(9) 2_655 ? In2 C214 2.648(9) 19_666 ? In2 C214 2.648(9) 32_656 ? O11 C11 1.262(8) . ? O12 C11 1.234(8) . ? O13 C114 1.253(10) . ? O13 In1 2.299(5) 30 ? O14 C114 1.228(9) . ? O14 In1 2.269(5) 30 ? C11 C12 1.475(9) . ? C12 C17 1.394(9) . ? C12 C13 1.420(10) . ? C13 C14 1.376(10) . ? C13 H13 0.9300 . ? C14 C15 1.404(10) . ? C14 H14 0.9300 . ? C15 C16 1.376(9) . ? C15 C18 1.485(10) . ? C16 C17 1.404(9) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C18 C19 1.282(11) . ? C18 C113 1.346(11) . ? C19 C110 1.371(11) . ? C19 H19 0.9300 . ? C110 C111 1.314(11) . ? C110 H110 0.9300 . ? C111 C112 1.347(12) . ? C111 C114 1.535(11) . ? C112 C113 1.373(11) . ? C112 H112 0.9300 . ? C113 H113 0.9300 . ? C114 In1 2.617(9) 30 ? O21 C21 1.199(9) . ? O22 C21 1.302(9) . ? O23 C214 1.252(9) . ? O23 In2 2.205(5) 27_565 ? O24 C214 1.261(9) . ? O24 In2 2.363(5) 27_565 ? C21 C22 1.494(10) . ? C22 C23 1.363(10) . ? C22 C27 1.373(11) . ? C23 C24 1.364(10) . ? C23 H23 0.9300 . ? C24 C25 1.361(10) . ? C24 H24 0.9300 . ? C25 C26 1.368(11) . ? C25 C28 1.505(10) . ? C26 C27 1.442(11) . ? C26 H26 0.9300 . ? C27 H27 0.9300 . ? C28 C29 1.380(11) . ? C28 C213 1.383(10) . ? C29 C210 1.375(10) . ? C29 H29 0.9300 . ? C210 C211 1.390(10) . ? C210 H210 0.9300 . ? C211 C212 1.357(10) . ? C211 C214 1.476(10) . ? C212 C213 1.392(10) . ? C212 H212 0.9300 . ? C213 H213 0.9300 . ? C214 In2 2.648(9) 27_565 ? 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 O12 In1 O12 125.9(2) . 11_454 ? O12 In1 O14 128.87(19) . 18_665 ? O12 In1 O14 80.4(2) 11_454 18_665 ? O12 In1 O14 80.4(2) . 20_566 ? O12 In1 O14 128.86(19) 11_454 20_566 ? O14 In1 O14 119.2(3) 18_665 20_566 ? O12 In1 O11 57.02(17) . . ? O12 In1 O11 85.24(18) 11_454 . ? O14 In1 O11 88.0(2) 18_665 . ? O14 In1 O11 137.1(2) 20_566 . ? O12 In1 O11 85.23(18) . 11_454 ? O12 In1 O11 57.02(17) 11_454 11_454 ? O14 In1 O11 137.1(2) 18_665 11_454 ? O14 In1 O11 88.0(2) 20_566 11_454 ? O11 In1 O11 92.8(3) . 11_454 ? O12 In1 O13 136.3(2) . 20_566 ? O12 In1 O13 82.7(2) 11_454 20_566 ? O14 In1 O13 83.6(2) 18_665 20_566 ? O14 In1 O13 56.6(2) 20_566 20_566 ? O11 In1 O13 166.3(2) . 20_566 ? O11 In1 O13 86.0(2) 11_454 20_566 ? O12 In1 O13 82.7(2) . 18_665 ? O12 In1 O13 136.3(2) 11_454 18_665 ? O14 In1 O13 56.6(2) 18_665 18_665 ? O14 In1 O13 83.6(2) 20_566 18_665 ? O11 In1 O13 86.0(2) . 18_665 ? O11 In1 O13 166.3(2) 11_454 18_665 ? O13 In1 O13 98.3(3) 20_566 18_665 ? O12 In1 C11 28.15(19) . . ? O12 In1 C11 107.2(2) 11_454 . ? O14 In1 C11 109.7(2) 18_665 . ? O14 In1 C11 108.4(3) 20_566 . ? O11 In1 C11 28.87(19) . . ? O11 In1 C11 89.26(19) 11_454 . ? O13 In1 C11 164.3(3) 20_566 . ? O13 In1 C11 83.1(2) 18_665 . ? O12 In1 C11 107.2(2) . 11_454 ? O12 In1 C11 28.15(19) 11_454 11_454 ? O14 In1 C11 108.4(3) 18_665 11_454 ? O14 In1 C11 109.7(2) 20_566 11_454 ? O11 In1 C11 89.26(19) . 11_454 ? O11 In1 C11 28.87(19) 11_454 11_454 ? O13 In1 C11 83.1(2) 20_566 11_454 ? O13 In1 C11 164.3(3) 18_665 11_454 ? C11 In1 C11 99.8(3) . 11_454 ? O12 In1 C114 106.7(3) . 18_665 ? O12 In1 C114 108.1(3) 11_454 18_665 ? O14 In1 C114 28.0(2) 18_665 18_665 ? O14 In1 C114 102.7(3) 20_566 18_665 ? O11 In1 C114 86.5(2) . 18_665 ? O11 In1 C114 165.0(3) 11_454 18_665 ? O13 In1 C114 91.1(2) 20_566 18_665 ? O13 In1 C114 28.6(2) 18_665 18_665 ? C11 In1 C114 97.1(3) . 18_665 ? C11 In1 C114 136.2(3) 11_454 18_665 ? O12 In1 C114 108.1(3) . 20_566 ? O12 In1 C114 106.7(3) 11_454 20_566 ? O14 In1 C114 102.7(3) 18_665 20_566 ? O14 In1 C114 28.0(2) 20_566 20_566 ? O11 In1 C114 165.0(3) . 20_566 ? O11 In1 C114 86.5(2) 11_454 20_566 ? O13 In1 C114 28.6(2) 20_566 20_566 ? O13 In1 C114 91.1(2) 18_665 20_566 ? C11 In1 C114 136.2(3) . 20_566 ? C11 In1 C114 97.1(3) 11_454 20_566 ? C114 In1 C114 97.9(4) 18_665 20_566 ? O23 In2 O23 125.5(3) 19_666 32_656 ? O23 In2 O22 136.6(2) 19_666 2_655 ? O23 In2 O22 85.6(2) 32_656 2_655 ? O23 In2 O22 85.6(2) 19_666 . ? O23 In2 O22 136.6(2) 32_656 . ? O22 In2 O22 89.4(3) 2_655 . ? O23 In2 O21 80.3(2) 19_666 2_655 ? O23 In2 O21 123.2(2) 32_656 2_655 ? O22 In2 O21 56.44(19) 2_655 2_655 ? O22 In2 O21 87.9(2) . 2_655 ? O23 In2 O21 123.2(2) 19_666 . ? O23 In2 O21 80.3(2) 32_656 . ? O22 In2 O21 87.9(2) 2_655 . ? O22 In2 O21 56.45(19) . . ? O21 In2 O21 131.1(2) 2_655 . ? O23 In2 O24 56.45(18) 19_666 19_666 ? O23 In2 O24 83.1(2) 32_656 19_666 ? O22 In2 O24 166.8(2) 2_655 19_666 ? O22 In2 O24 94.1(2) . 19_666 ? O21 In2 O24 136.3(2) 2_655 19_666 ? O21 In2 O24 83.45(19) . 19_666 ? O23 In2 O24 83.1(2) 19_666 32_656 ? O23 In2 O24 56.45(18) 32_656 32_656 ? O22 In2 O24 94.1(2) 2_655 32_656 ? O22 In2 O24 166.8(2) . 32_656 ? O21 In2 O24 83.46(19) 2_655 32_656 ? O21 In2 O24 136.3(2) . 32_656 ? O24 In2 O24 85.3(3) 19_666 32_656 ? O23 In2 C21 106.3(2) 19_666 . ? O23 In2 C21 107.2(3) 32_656 . ? O22 In2 C21 88.6(2) 2_655 . ? O22 In2 C21 29.5(2) . . ? O21 In2 C21 111.7(2) 2_655 . ? O21 In2 C21 27.0(2) . . ? O24 In2 C21 88.3(2) 19_666 . ? O24 In2 C21 163.1(3) 32_656 . ? O23 In2 C21 107.2(3) 19_666 2_655 ? O23 In2 C21 106.3(2) 32_656 2_655 ? O22 In2 C21 29.5(2) 2_655 2_655 ? O22 In2 C21 88.6(2) . 2_655 ? O21 In2 C21 27.0(2) 2_655 2_655 ? O21 In2 C21 111.7(2) . 2_655 ? O24 In2 C21 163.1(3) 19_666 2_655 ? O24 In2 C21 88.3(2) 32_656 2_655 ? C21 In2 C21 101.9(4) . 2_655 ? O23 In2 C214 28.0(2) 19_666 19_666 ? O23 In2 C214 105.0(3) 32_656 19_666 ? O22 In2 C214 164.5(3) 2_655 19_666 ? O22 In2 C214 90.4(2) . 19_666 ? O21 In2 C214 108.1(3) 2_655 19_666 ? O21 In2 C214 104.7(3) . 19_666 ? O24 In2 C214 28.4(2) 19_666 19_666 ? O24 In2 C214 82.86(19) 32_656 19_666 ? C21 In2 C214 98.7(3) . 19_666 ? C21 In2 C214 135.1(4) 2_655 19_666 ? O23 In2 C214 105.0(3) 19_666 32_656 ? O23 In2 C214 28.0(2) 32_656 32_656 ? O22 In2 C214 90.4(2) 2_655 32_656 ? O22 In2 C214 164.5(3) . 32_656 ? O21 In2 C214 104.8(3) 2_655 32_656 ? O21 In2 C214 108.1(3) . 32_656 ? O24 In2 C214 82.85(19) 19_666 32_656 ? O24 In2 C214 28.4(2) 32_656 32_656 ? C21 In2 C214 135.1(4) . 32_656 ? C21 In2 C214 98.7(3) 2_655 32_656 ? C214 In2 C214 93.9(4) 19_666 32_656 ? C11 O11 In1 90.4(4) . . ? C11 O12 In1 92.7(5) . . ? C114 O13 In1 90.0(5) . 30 ? C114 O14 In1 92.0(6) . 30 ? O12 C11 O11 119.8(7) . . ? O12 C11 C12 121.8(8) . . ? O11 C11 C12 118.3(8) . . ? O12 C11 In1 59.2(4) . . ? O11 C11 In1 60.7(4) . . ? C12 C11 In1 178.3(6) . . ? C17 C12 C13 117.4(7) . . ? C17 C12 C11 119.6(7) . . ? C13 C12 C11 122.9(8) . . ? C14 C13 C12 121.2(8) . . ? C14 C13 H13 119.4 . . ? C12 C13 H13 119.4 . . ? C13 C14 C15 121.0(8) . . ? C13 C14 H14 119.5 . . ? C15 C14 H14 119.5 . . ? C16 C15 C14 117.9(7) . . ? C16 C15 C18 119.6(9) . . ? C14 C15 C18 122.4(8) . . ? C15 C16 C17 122.0(8) . . ? C15 C16 H16 119.0 . . ? C17 C16 H16 119.0 . . ? C12 C17 C16 120.3(7) . . ? C12 C17 H17 119.8 . . ? C16 C17 H17 119.8 . . ? C19 C18 C113 114.7(8) . . ? C19 C18 C15 123.8(9) . . ? C113 C18 C15 121.4(9) . . ? C18 C19 C110 123.9(10) . . ? C18 C19 H19 118.0 . . ? C110 C19 H19 118.0 . . ? C111 C110 C19 122.0(10) . . ? C111 C110 H110 119.0 . . ? C19 C110 H110 119.0 . . ? C110 C111 C112 115.7(9) . . ? C110 C111 C114 123.2(10) . . ? C112 C111 C114 120.8(9) . . ? C111 C112 C113 120.3(10) . . ? C111 C112 H112 119.9 . . ? C113 C112 H112 119.9 . . ? C18 C113 C112 122.9(10) . . ? C18 C113 H113 118.6 . . ? C112 C113 H113 118.6 . . ? O14 C114 O13 121.5(9) . . ? O14 C114 C111 120.0(10) . . ? O13 C114 C111 118.5(9) . . ? O14 C114 In1 60.0(5) . 30 ? O13 C114 In1 61.4(5) . 30 ? C111 C114 In1 178.3(6) . 30 ? C21 O21 In2 92.0(6) . . ? C21 O22 In2 92.5(5) . . ? C214 O23 In2 96.1(5) . 27_565 ? C214 O24 In2 88.5(5) . 27_565 ? O21 C21 O22 119.0(8) . . ? O21 C21 C22 125.0(10) . . ? O22 C21 C22 115.9(9) . . ? O21 C21 In2 61.0(5) . . ? O22 C21 In2 58.0(4) . . ? C22 C21 In2 173.9(8) . . ? C23 C22 C27 120.0(8) . . ? C23 C22 C21 118.7(8) . . ? C27 C22 C21 121.3(10) . . ? C22 C23 C24 118.9(8) . . ? C22 C23 H23 120.6 . . ? C24 C23 H23 120.6 . . ? C25 C24 C23 125.0(9) . . ? C25 C24 H24 117.5 . . ? C23 C24 H24 117.5 . . ? C24 C25 C26 116.6(8) . . ? C24 C25 C28 124.1(9) . . ? C26 C25 C28 119.3(8) . . ? C25 C26 C27 120.4(9) . . ? C25 C26 H26 119.8 . . ? C27 C26 H26 119.8 . . ? C22 C27 C26 119.2(9) . . ? C22 C27 H27 120.4 . . ? C26 C27 H27 120.4 . . ? C29 C28 C213 118.3(8) . . ? C29 C28 C25 120.9(8) . . ? C213 C28 C25 120.7(9) . . ? C210 C29 C28 120.4(9) . . ? C210 C29 H29 119.8 . . ? C28 C29 H29 119.8 . . ? C29 C210 C211 121.3(9) . . ? C29 C210 H210 119.4 . . ? C211 C210 H210 119.4 . . ? C212 C211 C210 118.5(8) . . ? C212 C211 C214 120.6(8) . . ? C210 C211 C214 120.9(9) . . ? C211 C212 C213 120.7(8) . . ? C211 C212 H212 119.6 . . ? C213 C212 H212 119.6 . . ? C28 C213 C212 120.8(8) . . ? C28 C213 H213 119.6 . . ? C212 C213 H213 119.6 . . ? O23 C214 O24 119.0(8) . . ? O23 C214 C211 120.2(9) . . ? O24 C214 C211 120.8(9) . . ? O23 C214 In2 55.9(4) . 27_565 ? O24 C214 In2 63.1(5) . 27_565 ? C211 C214 In2 175.9(8) . 27_565 ? 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 O12 In1 O11 C11 0.9(4) . . . . ? O12 In1 O11 C11 140.0(4) 11_454 . . . ? O14 In1 O11 C11 -139.5(5) 18_665 . . . ? O14 In1 O11 C11 -6.7(6) 20_566 . . . ? O11 In1 O11 C11 83.4(4) 11_454 . . . ? O13 In1 O11 C11 168.1(8) 20_566 . . . ? O13 In1 O11 C11 -82.9(5) 18_665 . . . ? C11 In1 O11 C11 112.1(5) 11_454 . . . ? C114 In1 O11 C11 -111.6(5) 18_665 . . . ? C114 In1 O11 C11 -3.6(11) 20_566 . . . ? O12 In1 O12 C11 -54.7(4) 11_454 . . . ? O14 In1 O12 C11 53.9(5) 18_665 . . . ? O14 In1 O12 C11 173.8(4) 20_566 . . . ? O11 In1 O12 C11 -0.9(4) . . . . ? O11 In1 O12 C11 -97.4(4) 11_454 . . . ? O13 In1 O12 C11 -176.6(4) 20_566 . . . ? O13 In1 O12 C11 89.1(4) 18_665 . . . ? C11 In1 O12 C11 -78.4(5) 11_454 . . . ? C114 In1 O12 C11 73.4(5) 18_665 . . . ? C114 In1 O12 C11 177.8(4) 20_566 . . . ? In1 O12 C11 O11 1.7(7) . . . . ? In1 O12 C11 C12 -178.4(6) . . . . ? In1 O11 C11 O12 -1.6(7) . . . . ? In1 O11 C11 C12 178.4(6) . . . . ? O12 In1 C11 O12 136.2(4) 11_454 . . . ? O14 In1 C11 O12 -138.1(4) 18_665 . . . ? O14 In1 C11 O12 -6.4(5) 20_566 . . . ? O11 In1 C11 O12 178.4(7) . . . . ? O11 In1 C11 O12 81.2(4) 11_454 . . . ? O13 In1 C11 O12 8.7(11) 20_566 . . . ? O13 In1 C11 O12 -87.3(4) 18_665 . . . ? C11 In1 C11 O12 108.3(4) 11_454 . . . ? C114 In1 C11 O12 -112.3(5) 18_665 . . . ? C114 In1 C11 O12 -3.0(6) 20_566 . . . ? O12 In1 C11 O11 -178.4(7) . . . . ? O12 In1 C11 O11 -42.1(5) 11_454 . . . ? O14 In1 C11 O11 43.6(5) 18_665 . . . ? O14 In1 C11 O11 175.2(4) 20_566 . . . ? O11 In1 C11 O11 -97.1(5) 11_454 . . . ? O13 In1 C11 O11 -169.6(7) 20_566 . . . ? O13 In1 C11 O11 94.3(5) 18_665 . . . ? C11 In1 C11 O11 -70.1(4) 11_454 . . . ? C114 In1 C11 O11 69.3(5) 18_665 . . . ? C114 In1 C11 O11 178.7(4) 20_566 . . . ? O12 In1 C11 C12 126(23) . . . . ? O12 In1 C11 C12 -98(23) 11_454 . . . ? O14 In1 C11 C12 -12(23) 18_665 . . . ? O14 In1 C11 C12 120(23) 20_566 . . . ? O11 In1 C11 C12 -56(23) . . . . ? O11 In1 C11 C12 -153(23) 11_454 . . . ? O13 In1 C11 C12 135(23) 20_566 . . . ? O13 In1 C11 C12 39(23) 18_665 . . . ? C11 In1 C11 C12 -126(23) 11_454 . . . ? C114 In1 C11 C12 14(23) 18_665 . . . ? C114 In1 C11 C12 123(23) 20_566 . . . ? O12 C11 C12 C17 -13.9(11) . . . . ? O11 C11 C12 C17 166.1(7) . . . . ? In1 C11 C12 C17 -139(23) . . . . ? O12 C11 C12 C13 163.2(8) . . . . ? O11 C11 C12 C13 -16.8(11) . . . . ? In1 C11 C12 C13 38(23) . . . . ? C17 C12 C13 C14 -5.1(14) . . . . ? C11 C12 C13 C14 177.7(8) . . . . ? C12 C13 C14 C15 5.0(16) . . . . ? C13 C14 C15 C16 -3.1(15) . . . . ? C13 C14 C15 C18 179.3(8) . . . . ? C14 C15 C16 C17 1.5(13) . . . . ? C18 C15 C16 C17 179.2(7) . . . . ? C13 C12 C17 C16 3.5(12) . . . . ? C11 C12 C17 C16 -179.2(7) . . . . ? C15 C16 C17 C12 -1.9(12) . . . . ? C16 C15 C18 C19 5.7(15) . . . . ? C14 C15 C18 C19 -176.8(11) . . . . ? C16 C15 C18 C113 -170.7(9) . . . . ? C14 C15 C18 C113 6.9(15) . . . . ? C113 C18 C19 C110 -3.4(19) . . . . ? C15 C18 C19 C110 -180.0(10) . . . . ? C18 C19 C110 C111 -2(2) . . . . ? C19 C110 C111 C112 7.2(18) . . . . ? C19 C110 C111 C114 -178.9(10) . . . . ? C110 C111 C112 C113 -6.6(17) . . . . ? C114 C111 C112 C113 179.3(9) . . . . ? C19 C18 C113 C112 3.8(18) . . . . ? C15 C18 C113 C112 -179.5(10) . . . . ? C111 C112 C113 C18 1(2) . . . . ? In1 O14 C114 O13 -0.4(9) 30 . . . ? In1 O14 C114 C111 178.1(6) 30 . . . ? In1 O13 C114 O14 0.4(9) 30 . . . ? In1 O13 C114 C111 -178.1(6) 30 . . . ? C110 C111 C114 O14 -175.2(10) . . . . ? C112 C111 C114 O14 -1.6(13) . . . . ? C110 C111 C114 O13 3.3(14) . . . . ? C112 C111 C114 O13 177.0(10) . . . . ? C110 C111 C114 In1 -84(29) . . . 30 ? C112 C111 C114 In1 90(29) . . . 30 ? O23 In2 O21 C21 56.8(5) 19_666 . . . ? O23 In2 O21 C21 -176.8(5) 32_656 . . . ? O22 In2 O21 C21 -90.9(5) 2_655 . . . ? O22 In2 O21 C21 -0.3(5) . . . . ? O21 In2 O21 C21 -50.8(5) 2_655 . . . ? O24 In2 O21 C21 99.1(5) 19_666 . . . ? O24 In2 O21 C21 175.3(5) 32_656 . . . ? C21 In2 O21 C21 -73.0(6) 2_655 . . . ? C214 In2 O21 C21 80.1(5) 19_666 . . . ? C214 In2 O21 C21 179.4(5) 32_656 . . . ? O23 In2 O22 C21 -135.0(5) 19_666 . . . ? O23 In2 O22 C21 5.2(6) 32_656 . . . ? O22 In2 O22 C21 88.2(5) 2_655 . . . ? O21 In2 O22 C21 144.6(5) 2_655 . . . ? O21 In2 O22 C21 0.2(4) . . . . ? O24 In2 O22 C21 -79.1(5) 19_666 . . . ? O24 In2 O22 C21 -166.2(7) 32_656 . . . ? C21 In2 O22 C21 117.6(5) 2_655 . . . ? C214 In2 O22 C21 -107.3(5) 19_666 . . . ? C214 In2 O22 C21 -1.0(11) 32_656 . . . ? In2 O21 C21 O22 0.4(8) . . . . ? In2 O21 C21 C22 179.2(7) . . . . ? In2 O22 C21 O21 -0.4(8) . . . . ? In2 O22 C21 C22 -179.3(6) . . . . ? O23 In2 C21 O21 -133.1(5) 19_666 . . . ? O23 In2 C21 O21 3.3(5) 32_656 . . . ? O22 In2 C21 O21 88.3(5) 2_655 . . . ? O22 In2 C21 O21 179.6(8) . . . . ? O21 In2 C21 O21 141.0(4) 2_655 . . . ? O24 In2 C21 O21 -78.9(5) 19_666 . . . ? O24 In2 C21 O21 -11.3(11) 32_656 . . . ? C21 In2 C21 O21 114.7(6) 2_655 . . . ? C214 In2 C21 O21 -105.4(5) 19_666 . . . ? C214 In2 C21 O21 -0.8(6) 32_656 . . . ? O23 In2 C21 O22 47.3(5) 19_666 . . . ? O23 In2 C21 O22 -176.3(4) 32_656 . . . ? O22 In2 C21 O22 -91.3(5) 2_655 . . . ? O21 In2 C21 O22 -38.5(5) 2_655 . . . ? O21 In2 C21 O22 -179.6(8) . . . . ? O24 In2 C21 O22 101.5(5) 19_666 . . . ? O24 In2 C21 O22 169.2(6) 32_656 . . . ? C21 In2 C21 O22 -64.8(4) 2_655 . . . ? C214 In2 C21 O22 75.0(5) 19_666 . . . ? C214 In2 C21 O22 179.6(4) 32_656 . . . ? O23 In2 C21 C22 53(6) 19_666 . . . ? O23 In2 C21 C22 -170(5) 32_656 . . . ? O22 In2 C21 C22 -85(6) 2_655 . . . ? O22 In2 C21 C22 6(5) . . . . ? O21 In2 C21 C22 -33(6) 2_655 . . . ? O21 In2 C21 C22 -174(6) . . . . ? O24 In2 C21 C22 107(6) 19_666 . . . ? O24 In2 C21 C22 175(5) 32_656 . . . ? C21 In2 C21 C22 -59(5) 2_655 . . . ? C214 In2 C21 C22 81(6) 19_666 . . . ? C214 In2 C21 C22 -175(5) 32_656 . . . ? O21 C21 C22 C23 -3.6(13) . . . . ? O22 C21 C22 C23 175.2(8) . . . . ? In2 C21 C22 C23 170(5) . . . . ? O21 C21 C22 C27 178.9(9) . . . . ? O22 C21 C22 C27 -2.3(12) . . . . ? In2 C21 C22 C27 -8(6) . . . . ? C27 C22 C23 C24 -1.7(15) . . . . ? C21 C22 C23 C24 -179.2(8) . . . . ? C22 C23 C24 C25 0.8(15) . . . . ? C23 C24 C25 C26 -0.9(15) . . . . ? C23 C24 C25 C28 179.3(9) . . . . ? C24 C25 C26 C27 1.8(15) . . . . ? C28 C25 C26 C27 -178.4(9) . . . . ? C23 C22 C27 C26 2.6(15) . . . . ? C21 C22 C27 C26 -180.0(8) . . . . ? C25 C26 C27 C22 -2.7(16) . . . . ? C24 C25 C28 C29 22.5(14) . . . . ? C26 C25 C28 C29 -157.3(10) . . . . ? C24 C25 C28 C213 -161.1(9) . . . . ? C26 C25 C28 C213 19.1(13) . . . . ? C213 C28 C29 C210 3.0(15) . . . . ? C25 C28 C29 C210 179.5(9) . . . . ? C28 C29 C210 C211 -0.1(16) . . . . ? C29 C210 C211 C212 -2.2(15) . . . . ? C29 C210 C211 C214 180.0(9) . . . . ? C210 C211 C212 C213 1.5(13) . . . . ? C214 C211 C212 C213 179.4(7) . . . . ? C29 C28 C213 C212 -3.7(13) . . . . ? C25 C28 C213 C212 179.9(8) . . . . ? C211 C212 C213 C28 1.4(13) . . . . ? In2 O23 C214 O24 2.1(8) 27_565 . . . ? In2 O23 C214 C211 -178.3(6) 27_565 . . . ? In2 O24 C214 O23 -2.0(8) 27_565 . . . ? In2 O24 C214 C211 178.4(7) 27_565 . . . ? C212 C211 C214 O23 -10.0(12) . . . . ? C210 C211 C214 O23 167.8(8) . . . . ? C212 C211 C214 O24 169.6(8) . . . . ? C210 C211 C214 O24 -12.6(13) . . . . ? C212 C211 C214 In2 -30(9) . . . 27_565 ? C210 C211 C214 In2 148(8) . . . 27_565 ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.982 _refine_diff_density_min -0.503 _refine_diff_density_rms 0.154 data_In-MOF_2 _database_code_depnum_ccdc_archive 'CCDC 804064' #TrackingRef 'In_MOF_2.cif' _audit_creation_method SHELXTL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H16 In N O8' _chemical_formula_weight 657.28 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pnna loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z' '-x+1/2, y+1/2, -z+1/2' 'x, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z' 'x-1/2, -y-1/2, z-1/2' '-x, y-1/2, z-1/2' _cell_length_a 12.251(3) _cell_length_b 18.631(4) _cell_length_c 20.976(4) _cell_angle_alpha 90.00(3) _cell_angle_beta 90.00(3) _cell_angle_gamma 90.00(3) _cell_volume 4787.7(17) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4537 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 20.60 _exptl_crystal_description octagon _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.912 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1312 _exptl_absorpt_coefficient_mu 0.525 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 140588 _diffrn_reflns_av_R_equivalents 0.0328 _diffrn_reflns_av_sigmaI/netI 0.0081 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.93 _diffrn_reflns_theta_max 26.00 _reflns_number_total 4623 _reflns_number_gt 3979 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _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^)+(0.1046P)^2^+31.5055P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4623 _refine_ls_number_parameters 193 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0829 _refine_ls_R_factor_gt 0.0754 _refine_ls_wR_factor_ref 0.2276 _refine_ls_wR_factor_gt 0.2198 _refine_ls_goodness_of_fit_ref 1.132 _refine_ls_restrained_S_all 1.132 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group In1 In 0.7500 0.0000 0.37340(2) 0.0202(2) Uani 1 2 d S . . O1 O 0.8872(3) 0.04705(19) 0.4326(2) 0.0318(9) Uani 1 1 d . . . O2 O 0.7225(4) 0.0814(2) 0.4559(2) 0.0392(10) Uani 1 1 d . . . O3 O 1.1060(4) 0.4578(2) 0.8144(2) 0.0441(11) Uani 1 1 d . . . O4 O 1.2665(4) 0.4200(3) 0.7888(3) 0.0497(13) Uani 1 1 d . . . C1 C 0.8239(5) 0.0845(3) 0.4656(3) 0.0297(12) Uani 1 1 d . . . C2 C 0.8711(4) 0.1323(3) 0.5151(3) 0.0320(12) Uani 1 1 d . . . C3 C 0.9775(5) 0.1255(3) 0.5403(3) 0.0333(12) Uani 1 1 d . . . H3 H 1.0197 0.0871 0.5265 0.040 Uiso 1 1 calc R . . C4 C 1.0228(5) 0.1716(3) 0.5839(3) 0.0378(14) Uani 1 1 d . . . H4 H 1.0925 0.1637 0.6000 0.045 Uiso 1 1 calc R . . C5 C 0.9657(5) 0.2265(3) 0.6020(3) 0.0397(14) Uani 1 1 d . . . C6 C 0.8593(6) 0.2336(3) 0.5764(4) 0.054(2) Uani 1 1 d . . . H6 H 0.8183 0.2731 0.5890 0.065 Uiso 1 1 calc R . . C7 C 0.8121(5) 0.1865(3) 0.5344(4) 0.0478(18) Uani 1 1 d . . . H7 H 0.7409 0.1929 0.5202 0.057 Uiso 1 1 calc R . . C8 C 1.0161(5) 0.2767(3) 0.6476(3) 0.0409(15) Uani 1 1 d . . . C9 C 1.1298(6) 0.2857(4) 0.6476(4) 0.0532(19) Uani 1 1 d . . . H9 H 1.1726 0.2611 0.6182 0.064 Uiso 1 1 calc R . . C10 C 1.1775(7) 0.3310(4) 0.6911(4) 0.0560(19) Uani 1 1 d . . . H10 H 1.2532 0.3351 0.6926 0.067 Uiso 1 1 calc R . . C11 C 1.1146(6) 0.3703(3) 0.7326(3) 0.0427(15) Uani 1 1 d . . . C12 C 1.0034(6) 0.3630(3) 0.7325(4) 0.0492(17) Uani 1 1 d . . . H12 H 0.9614 0.3895 0.7609 0.059 Uiso 1 1 calc R . . C13 C 0.9530(6) 0.3164(3) 0.6902(4) 0.0469(16) Uani 1 1 d . . . H13 H 0.8774 0.3116 0.6902 0.056 Uiso 1 1 calc R . . C14 C 1.1652(6) 0.4193(3) 0.7808(3) 0.0432(16) Uani 1 1 d . . . N1 N 0.1099(12) 0.1384(10) 0.3137(8) 0.084(5) Uani 0.50 1 d PD . . C21 C 0.2071(15) 0.1630(15) 0.2779(11) 0.118(9) Uiso 0.50 1 d PD . . C22 C 0.178(2) 0.2095(12) 0.2235(10) 0.087(6) Uiso 0.50 1 d PD . . C23 C 0.0372(17) 0.1808(16) 0.3557(12) 0.123(10) Uiso 0.50 1 d PD . . C24 C -0.0714(16) 0.2093(12) 0.3382(10) 0.080(5) 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 0.0216(3) 0.0092(3) 0.0297(4) 0.000 0.000 0.00020(15) O1 0.0291(19) 0.0175(17) 0.049(2) -0.0102(16) -0.0018(17) 0.0018(15) O2 0.027(2) 0.023(2) 0.067(3) -0.014(2) -0.006(2) 0.0003(17) O3 0.060(3) 0.0193(19) 0.053(3) -0.0074(19) -0.009(2) -0.0130(19) O4 0.054(3) 0.031(2) 0.065(3) -0.016(2) -0.009(2) -0.011(2) C1 0.030(3) 0.020(2) 0.040(3) -0.004(2) -0.001(2) 0.003(2) C2 0.026(3) 0.022(3) 0.048(3) -0.012(2) -0.004(2) 0.002(2) C3 0.030(3) 0.022(3) 0.048(3) -0.010(2) -0.009(2) 0.004(2) C4 0.030(3) 0.025(3) 0.058(4) -0.013(3) -0.013(3) 0.002(2) C5 0.031(3) 0.027(3) 0.061(4) -0.020(3) -0.007(3) 0.001(2) C6 0.039(3) 0.031(3) 0.093(6) -0.032(4) -0.017(4) 0.011(3) C7 0.031(3) 0.033(3) 0.079(5) -0.025(3) -0.014(3) 0.009(3) C8 0.045(3) 0.024(3) 0.054(4) -0.018(3) -0.013(3) 0.000(2) C9 0.040(4) 0.040(4) 0.079(5) -0.029(4) -0.008(3) -0.003(3) C10 0.049(4) 0.041(4) 0.077(5) -0.024(4) -0.010(4) -0.010(3) C11 0.055(4) 0.025(3) 0.048(4) -0.008(3) -0.011(3) -0.010(3) C12 0.061(4) 0.027(3) 0.060(4) -0.019(3) -0.005(3) -0.002(3) C13 0.047(4) 0.028(3) 0.065(4) -0.020(3) -0.007(3) -0.001(3) C14 0.064(5) 0.024(3) 0.041(3) -0.001(3) -0.007(3) -0.015(3) N1 0.054(8) 0.102(13) 0.095(12) 0.005(10) -0.002(8) -0.028(9) _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 O1 2.266(4) . ? In1 O1 2.266(4) 2_655 ? In1 O3 2.293(4) 8_755 ? In1 O3 2.293(4) 7_565 ? In1 O2 2.325(4) . ? In1 O2 2.325(4) 2_655 ? In1 O4 2.326(5) 7_565 ? In1 O4 2.326(5) 8_755 ? In1 C1 2.654(6) . ? In1 C1 2.654(6) 2_655 ? In1 C14 2.667(6) 8_755 ? In1 C14 2.667(6) 7_565 ? O1 C1 1.253(7) . ? O2 C1 1.261(7) . ? O3 C14 1.240(9) . ? O3 In1 2.293(4) 7_666 ? O4 C14 1.253(9) . ? O4 In1 2.326(5) 7_666 ? C1 C2 1.485(7) . ? C2 C7 1.306(8) . ? C2 C3 1.412(8) . ? C3 C4 1.371(8) . ? C3 H3 0.9300 . ? C4 C5 1.297(8) . ? C4 H4 0.9300 . ? C5 C6 1.416(9) . ? C5 C8 1.474(8) . ? C6 C7 1.370(9) . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 C13 1.392(9) . ? C8 C9 1.403(10) . ? C9 C10 1.375(9) . ? C9 H9 0.9300 . ? C10 C11 1.374(10) . ? C10 H10 0.9300 . ? C11 C12 1.369(11) . ? C11 C14 1.497(8) . ? C12 C13 1.387(9) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C14 In1 2.667(6) 7_666 ? N1 C21 1.479(2) . ? N1 C23 1.480(2) . ? C21 C22 1.479(2) . ? C22 C22 1.87(5) 4 ? C23 C24 1.480(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 In1 O1 113.6(2) . 2_655 ? O1 In1 O3 81.79(17) . 8_755 ? O1 In1 O3 137.18(15) 2_655 8_755 ? O1 In1 O3 137.19(15) . 7_565 ? O1 In1 O3 81.79(17) 2_655 7_565 ? O3 In1 O3 114.7(2) 8_755 7_565 ? O1 In1 O2 56.49(14) . . ? O1 In1 O2 74.74(16) 2_655 . ? O3 In1 O2 137.43(16) 8_755 . ? O3 In1 O2 93.80(16) 7_565 . ? O1 In1 O2 74.75(16) . 2_655 ? O1 In1 O2 56.48(14) 2_655 2_655 ? O3 In1 O2 93.80(16) 8_755 2_655 ? O3 In1 O2 137.42(16) 7_565 2_655 ? O2 In1 O2 83.8(2) . 2_655 ? O1 In1 O4 96.05(17) . 7_565 ? O1 In1 O4 136.90(16) 2_655 7_565 ? O3 In1 O4 75.02(17) 8_755 7_565 ? O3 In1 O4 55.67(18) 7_565 7_565 ? O2 In1 O4 99.3(2) . 7_565 ? O2 In1 O4 166.62(17) 2_655 7_565 ? O1 In1 O4 136.90(16) . 8_755 ? O1 In1 O4 96.04(17) 2_655 8_755 ? O3 In1 O4 55.67(18) 8_755 8_755 ? O3 In1 O4 75.02(17) 7_565 8_755 ? O2 In1 O4 166.61(17) . 8_755 ? O2 In1 O4 99.3(2) 2_655 8_755 ? O4 In1 O4 80.6(3) 7_565 8_755 ? O1 In1 C1 28.13(15) . . ? O1 In1 C1 94.77(16) 2_655 . ? O3 In1 C1 109.52(17) 8_755 . ? O3 In1 C1 116.88(16) 7_565 . ? O2 In1 C1 28.36(16) . . ? O2 In1 C1 78.17(17) 2_655 . ? O4 In1 C1 98.39(19) 7_565 . ? O4 In1 C1 165.02(17) 8_755 . ? O1 In1 C1 94.77(16) . 2_655 ? O1 In1 C1 28.13(15) 2_655 2_655 ? O3 In1 C1 116.88(16) 8_755 2_655 ? O3 In1 C1 109.52(17) 7_565 2_655 ? O2 In1 C1 78.16(17) . 2_655 ? O2 In1 C1 28.36(16) 2_655 2_655 ? O4 In1 C1 165.02(17) 7_565 2_655 ? O4 In1 C1 98.39(19) 8_755 2_655 ? C1 In1 C1 86.4(2) . 2_655 ? O1 In1 C14 109.1(2) . 8_755 ? O1 In1 C14 118.03(19) 2_655 8_755 ? O3 In1 C14 27.7(2) 8_755 8_755 ? O3 In1 C14 95.7(2) 7_565 8_755 ? O2 In1 C14 165.0(2) . 8_755 ? O2 In1 C14 96.77(18) 2_655 8_755 ? O4 In1 C14 76.82(19) 7_565 8_755 ? O4 In1 C14 28.0(2) 8_755 8_755 ? C1 In1 C14 137.1(2) . 8_755 ? C1 In1 C14 109.23(19) 2_655 8_755 ? O1 In1 C14 118.04(19) . 7_565 ? O1 In1 C14 109.1(2) 2_655 7_565 ? O3 In1 C14 95.7(2) 8_755 7_565 ? O3 In1 C14 27.7(2) 7_565 7_565 ? O2 In1 C14 96.77(18) . 7_565 ? O2 In1 C14 165.0(2) 2_655 7_565 ? O4 In1 C14 28.0(2) 7_565 7_565 ? O4 In1 C14 76.82(19) 8_755 7_565 ? C1 In1 C14 109.23(19) . 7_565 ? C1 In1 C14 137.1(2) 2_655 7_565 ? C14 In1 C14 86.5(3) 8_755 7_565 ? C1 O1 In1 93.4(3) . . ? C1 O2 In1 90.5(3) . . ? C14 O3 In1 93.2(4) . 7_666 ? C14 O4 In1 91.3(4) . 7_666 ? O1 C1 O2 119.6(5) . . ? O1 C1 C2 118.6(5) . . ? O2 C1 C2 121.7(5) . . ? O1 C1 In1 58.5(3) . . ? O2 C1 In1 61.2(3) . . ? C2 C1 In1 176.7(4) . . ? C7 C2 C3 117.6(5) . . ? C7 C2 C1 117.7(5) . . ? C3 C2 C1 124.6(5) . . ? C4 C3 C2 124.6(5) . . ? C4 C3 H3 117.7 . . ? C2 C3 H3 117.7 . . ? C5 C4 C3 118.1(6) . . ? C5 C4 H4 121.0 . . ? C3 C4 H4 121.0 . . ? C4 C5 C6 117.3(5) . . ? C4 C5 C8 117.7(6) . . ? C6 C5 C8 125.0(6) . . ? C7 C6 C5 124.9(6) . . ? C7 C6 H6 117.5 . . ? C5 C6 H6 117.5 . . ? C2 C7 C6 117.4(6) . . ? C2 C7 H7 121.3 . . ? C6 C7 H7 121.3 . . ? C13 C8 C9 119.2(6) . . ? C13 C8 C5 121.3(6) . . ? C9 C8 C5 119.4(6) . . ? C10 C9 C8 119.7(7) . . ? C10 C9 H9 120.2 . . ? C8 C9 H9 120.2 . . ? C11 C10 C9 120.6(7) . . ? C11 C10 H10 119.7 . . ? C9 C10 H10 119.7 . . ? C12 C11 C10 120.3(6) . . ? C12 C11 C14 118.3(6) . . ? C10 C11 C14 121.4(7) . . ? C11 C12 C13 120.5(7) . . ? C11 C12 H12 119.8 . . ? C13 C12 H12 119.8 . . ? C12 C13 C8 119.7(7) . . ? C12 C13 H13 120.2 . . ? C8 C13 H13 120.2 . . ? O3 C14 O4 119.8(6) . . ? O3 C14 C11 119.7(7) . . ? O4 C14 C11 120.5(7) . . ? O3 C14 In1 59.2(3) . 7_666 ? O4 C14 In1 60.7(3) . 7_666 ? C11 C14 In1 175.7(5) . 7_666 ? C21 N1 C23 128(2) . . ? C22 C21 N1 112.1(18) . . ? C21 C22 C22 90.7(19) . 4 ? C24 C23 N1 126(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 In1 O1 C1 -51.4(3) 2_655 . . . ? O3 In1 O1 C1 170.4(4) 8_755 . . . ? O3 In1 O1 C1 52.6(4) 7_565 . . . ? O2 In1 O1 C1 -0.7(3) . . . . ? O2 In1 O1 C1 -93.4(3) 2_655 . . . ? O4 In1 O1 C1 96.5(3) 7_565 . . . ? O4 In1 O1 C1 179.2(3) 8_755 . . . ? C1 In1 O1 C1 -73.1(4) 2_655 . . . ? C14 In1 O1 C1 174.6(3) 8_755 . . . ? C14 In1 O1 C1 78.2(4) 7_565 . . . ? O1 In1 O2 C1 0.7(3) . . . . ? O1 In1 O2 C1 133.4(4) 2_655 . . . ? O3 In1 O2 C1 -12.4(5) 8_755 . . . ? O3 In1 O2 C1 -146.2(4) 7_565 . . . ? O2 In1 O2 C1 76.5(3) 2_655 . . . ? O4 In1 O2 C1 -90.4(4) 7_565 . . . ? O4 In1 O2 C1 -179.0(7) 8_755 . . . ? C1 In1 O2 C1 104.6(4) 2_655 . . . ? C14 In1 O2 C1 -16.7(9) 8_755 . . . ? C14 In1 O2 C1 -118.6(4) 7_565 . . . ? In1 O1 C1 O2 1.2(6) . . . . ? In1 O1 C1 C2 -178.1(5) . . . . ? In1 O2 C1 O1 -1.2(6) . . . . ? In1 O2 C1 C2 178.1(5) . . . . ? O1 In1 C1 O1 134.0(3) 2_655 . . . ? O3 In1 C1 O1 -10.1(4) 8_755 . . . ? O3 In1 C1 O1 -142.8(3) 7_565 . . . ? O2 In1 C1 O1 178.8(6) . . . . ? O2 In1 C1 O1 79.7(3) 2_655 . . . ? O4 In1 C1 O1 -87.1(3) 7_565 . . . ? O4 In1 C1 O1 -2.1(9) 8_755 . . . ? C1 In1 C1 O1 107.2(4) 2_655 . . . ? C14 In1 C1 O1 -7.5(4) 8_755 . . . ? C14 In1 C1 O1 -113.8(4) 7_565 . . . ? O1 In1 C1 O2 -178.8(6) . . . . ? O1 In1 C1 O2 -44.7(4) 2_655 . . . ? O3 In1 C1 O2 171.1(3) 8_755 . . . ? O3 In1 C1 O2 38.5(4) 7_565 . . . ? O2 In1 C1 O2 -99.0(4) 2_655 . . . ? O4 In1 C1 O2 94.1(4) 7_565 . . . ? O4 In1 C1 O2 179.1(6) 8_755 . . . ? C1 In1 C1 O2 -71.6(3) 2_655 . . . ? C14 In1 C1 O2 173.8(3) 8_755 . . . ? C14 In1 C1 O2 67.5(4) 7_565 . . . ? O1 In1 C1 C2 30(7) . . . . ? O1 In1 C1 C2 164(7) 2_655 . . . ? O3 In1 C1 C2 20(7) 8_755 . . . ? O3 In1 C1 C2 -113(7) 7_565 . . . ? O2 In1 C1 C2 -151(7) . . . . ? O2 In1 C1 C2 110(7) 2_655 . . . ? O4 In1 C1 C2 -57(7) 7_565 . . . ? O4 In1 C1 C2 28(7) 8_755 . . . ? C1 In1 C1 C2 137(7) 2_655 . . . ? C14 In1 C1 C2 23(7) 8_755 . . . ? C14 In1 C1 C2 -84(7) 7_565 . . . ? O1 C1 C2 C7 158.3(6) . . . . ? O2 C1 C2 C7 -21.0(9) . . . . ? In1 C1 C2 C7 129(7) . . . . ? O1 C1 C2 C3 -18.2(9) . . . . ? O2 C1 C2 C3 162.4(6) . . . . ? In1 C1 C2 C3 -48(7) . . . . ? C7 C2 C3 C4 0.3(10) . . . . ? C1 C2 C3 C4 176.9(6) . . . . ? C2 C3 C4 C5 -2.1(11) . . . . ? C3 C4 C5 C6 1.5(11) . . . . ? C3 C4 C5 C8 -178.6(7) . . . . ? C4 C5 C6 C7 0.5(13) . . . . ? C8 C5 C6 C7 -179.4(8) . . . . ? C3 C2 C7 C6 1.7(11) . . . . ? C1 C2 C7 C6 -175.1(7) . . . . ? C5 C6 C7 C2 -2.2(13) . . . . ? C4 C5 C8 C13 -151.5(7) . . . . ? C6 C5 C8 C13 28.4(12) . . . . ? C4 C5 C8 C9 29.6(11) . . . . ? C6 C5 C8 C9 -150.5(8) . . . . ? C13 C8 C9 C10 2.8(12) . . . . ? C5 C8 C9 C10 -178.3(7) . . . . ? C8 C9 C10 C11 -3.3(13) . . . . ? C9 C10 C11 C12 2.2(12) . . . . ? C9 C10 C11 C14 179.4(7) . . . . ? C10 C11 C12 C13 -0.5(12) . . . . ? C14 C11 C12 C13 -177.8(6) . . . . ? C11 C12 C13 C8 0.1(11) . . . . ? C9 C8 C13 C12 -1.2(11) . . . . ? C5 C8 C13 C12 179.9(7) . . . . ? In1 O3 C14 O4 -2.4(7) 7_666 . . . ? In1 O3 C14 C11 175.2(5) 7_666 . . . ? In1 O4 C14 O3 2.4(6) 7_666 . . . ? In1 O4 C14 C11 -175.2(5) 7_666 . . . ? C12 C11 C14 O3 -7.8(10) . . . . ? C10 C11 C14 O3 174.9(7) . . . . ? C12 C11 C14 O4 169.8(7) . . . . ? C10 C11 C14 O4 -7.5(10) . . . . ? C12 C11 C14 In1 65(8) . . . 7_666 ? C10 C11 C14 In1 -112(7) . . . 7_666 ? C23 N1 C21 C22 -71(3) . . . . ? N1 C21 C22 C22 86(2) . . . 4 ? C21 N1 C23 C24 101(3) . . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 2.260 _refine_diff_density_min -0.665 _refine_diff_density_rms 0.174