#------------------------------------------------------------------------------ #$Date: 2020-07-06 05:31:52 +0300 (Mon, 06 Jul 2020) $ #$Revision: 253841 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557866.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1557866 loop_ _publ_author_name 'Goonesinghe, Chatura' 'Roshandel, Hootan' 'Diaz, Carlos' 'Jung, Hyuk-Joon' 'Nyamayaro, Kudzanai' 'Ezhova, Maria' 'Mehrkhodavandi, Parisa' _publ_section_title ; Cationic indium catalysts for ring opening polymerization: tuning reactivity with hemilabile ligands ; _journal_issue 25 _journal_name_full 'Chemical Science' _journal_page_first 6485 _journal_paper_doi 10.1039/D0SC01291B _journal_volume 11 _journal_year 2020 _chemical_formula_moiety 'C46 H61 In N2 O' _chemical_formula_sum 'C46 H61 In N2 O' _chemical_formula_weight 772.78 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2020-02-29 _audit_creation_method ; Olex2 1.3 (compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032) ; _audit_update_record ; 2020-03-02 deposited with the CCDC. 2020-04-13 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 119.051(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.4020(6) _cell_length_b 13.9008(5) _cell_length_c 18.4542(7) _cell_measurement_reflns_used 9908 _cell_measurement_temperature 100 _cell_measurement_theta_max 30.566 _cell_measurement_theta_min 2.525 _cell_volume 4126.7(3) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2017/1 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker SMART APEX2 area detector' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0445 _diffrn_reflns_av_unetI/netI 0.0343 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 65464 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.621 _diffrn_reflns_theta_min 1.282 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 0.99 _diffrn_source_power 0.0495 _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.608 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6677 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1076 before and 0.0520 after correction. The Ratio of minimum to maximum transmission is 0.8949. The \l/2 correction factor is Not present.' _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.244 _exptl_crystal_description block _exptl_crystal_F_000 1632 _exptl_crystal_size_max 0.032 _exptl_crystal_size_mid 0.029 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.478 _refine_diff_density_min -0.388 _refine_diff_density_rms 0.067 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 459 _refine_ls_number_reflns 12665 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.032 _refine_ls_R_factor_all 0.0354 _refine_ls_R_factor_gt 0.0273 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+1.3691P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0603 _refine_ls_wR_factor_ref 0.0637 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10731 _reflns_number_total 12665 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0sc01291b2.cif _cod_data_source_block Complex1d _cod_depositor_comments 'Adding full bibliography for 1557864--1557868.cif.' _cod_database_code 1557866 _shelx_shelxl_version_number 2017/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.994 _shelx_estimated_absorpt_t_min 0.981 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: N1(H1), C26(H26), C31(H31), C33(H33), C37(H37) 2.b Secondary CH2 refined with riding coordinates: C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C32(H32A, H32B), C36(H36A,H36B), C40(H40A,H40B) 2.c Aromatic/amide H refined with riding coordinates: C1(H1A), C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C13(H13), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C25(H25), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46) 2.d Idealised Me refined as rotating group: C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C39(H39A,H39B, H39C) ; _shelx_res_file ; TITL pm213_0m_a.res in P2(1)/n pm213_0m.res created by SHELXL-2017/1 at 13:53:47 on 29-Feb-2020 REM Old TITL pm213_0m in P21/n #14 REM SHELXT solution in P2(1)/n REM R1 0.066, Rweak 0.002, Alpha 0.020, Orientation as input REM Formula found by SHELXT: C36 In N2 O CELL 0.71073 18.402 13.9008 18.4542 90 119.051 90 ZERR 4 0.0006 0.0005 0.0007 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H In N O UNIT 184 244 4 8 4 L.S. 10 0 0 PLAN 13 SIZE 0.01 0.029 0.032 TEMP -173.15 CONF BOND $H list 4 MORE -1 fmap 2 53 acta REM REM REM WGHT 0.024700 1.369100 FVAR 0.26250 IN1 3 0.660881 0.315175 0.305998 11.00000 0.01231 0.01018 = 0.01235 -0.00058 0.00581 0.00046 O1 5 0.532295 0.352937 0.273902 11.00000 0.01408 0.01117 = 0.02122 0.00120 0.00983 0.00149 N1 4 0.775377 0.321911 0.268672 11.00000 0.01242 0.01572 = 0.01297 0.00010 0.00488 0.00252 AFIX 13 H1 2 0.806157 0.383935 0.289380 11.00000 -1.20000 AFIX 0 N2 4 0.624221 0.414971 0.195112 11.00000 0.01110 0.01506 = 0.01200 -0.00075 0.00610 0.00081 C1 1 0.301938 0.151494 0.182510 11.00000 0.05054 0.03396 = 0.06053 -0.03093 0.04330 -0.02655 AFIX 43 H1A 2 0.274301 0.098151 0.147793 11.00000 -1.20000 AFIX 0 C2 1 0.287802 0.243313 0.150318 11.00000 0.04428 0.04641 = 0.03393 -0.01899 0.02199 -0.02524 AFIX 43 H2 2 0.250068 0.253276 0.093165 11.00000 -1.20000 AFIX 0 C3 1 0.328399 0.321432 0.200933 11.00000 0.03112 0.02509 = 0.02610 -0.00648 0.01529 -0.01110 AFIX 43 H3 2 0.317642 0.384363 0.177975 11.00000 -1.20000 AFIX 0 C4 1 0.384733 0.308875 0.284978 11.00000 0.01856 0.01549 = 0.02579 -0.00376 0.01682 -0.00424 C5 1 0.397714 0.215814 0.316542 11.00000 0.02917 0.01682 = 0.04294 0.00023 0.02463 -0.00243 AFIX 43 H5 2 0.435167 0.205220 0.373671 11.00000 -1.20000 AFIX 0 C6 1 0.356472 0.137858 0.265425 11.00000 0.04539 0.01533 = 0.07411 -0.00929 0.04560 -0.00902 AFIX 43 H6 2 0.366115 0.074789 0.288052 11.00000 -1.20000 AFIX 0 C7 1 0.425605 0.396698 0.340101 11.00000 0.01691 0.01415 = 0.01789 -0.00201 0.01143 -0.00274 C8 1 0.361834 0.437734 0.363429 11.00000 0.02642 0.01798 = 0.02811 -0.00440 0.02097 -0.00488 AFIX 137 H8A 2 0.385799 0.493643 0.399732 11.00000 -1.50000 H8B 2 0.347653 0.388349 0.392388 11.00000 -1.50000 H8C 2 0.311528 0.457285 0.312991 11.00000 -1.50000 AFIX 0 C9 1 0.504103 0.370999 0.421997 11.00000 0.02356 0.02629 = 0.01928 0.00338 0.01076 -0.00242 AFIX 137 H9A 2 0.543082 0.335741 0.409884 11.00000 -1.50000 H9B 2 0.488567 0.330772 0.455930 11.00000 -1.50000 H9C 2 0.530544 0.430151 0.452222 11.00000 -1.50000 AFIX 0 C10 1 0.449051 0.470257 0.293036 11.00000 0.01299 0.01316 = 0.01407 -0.00250 0.00732 -0.00313 C11 1 0.421087 0.563684 0.280745 11.00000 0.01376 0.01406 = 0.01768 -0.00274 0.00984 -0.00041 AFIX 43 H11 2 0.386544 0.582893 0.303185 11.00000 -1.20000 AFIX 0 C12 1 0.440642 0.632994 0.236679 11.00000 0.01189 0.01013 = 0.01651 -0.00093 0.00606 0.00017 C13 1 0.490641 0.603802 0.204865 11.00000 0.01181 0.01195 = 0.01385 0.00025 0.00590 -0.00078 AFIX 43 H13 2 0.503434 0.648111 0.173486 11.00000 -1.20000 AFIX 0 C14 1 0.523814 0.509366 0.217451 11.00000 0.01076 0.01270 = 0.01439 -0.00054 0.00669 -0.00005 C15 1 0.504068 0.440102 0.262099 11.00000 0.01138 0.01175 = 0.01309 -0.00112 0.00570 -0.00078 C16 1 0.498358 0.878254 0.463259 11.00000 0.05069 0.01816 = 0.02299 -0.00485 0.01897 -0.00306 AFIX 43 H16 2 0.519737 0.911182 0.514691 11.00000 -1.20000 AFIX 0 C17 1 0.548848 0.818011 0.447870 11.00000 0.02753 0.02894 = 0.02259 -0.00526 0.01058 -0.00756 AFIX 43 H17 2 0.605195 0.809057 0.489010 11.00000 -1.20000 AFIX 0 C18 1 0.517682 0.770435 0.372551 11.00000 0.01974 0.02364 = 0.02437 -0.00440 0.01145 -0.00168 AFIX 43 H18 2 0.553132 0.728964 0.362899 11.00000 -1.20000 AFIX 0 C19 1 0.435326 0.782244 0.310673 11.00000 0.02161 0.01043 = 0.01884 -0.00072 0.01235 -0.00005 C20 1 0.385539 0.843004 0.327954 11.00000 0.02981 0.02692 = 0.02710 -0.00319 0.01242 0.01201 AFIX 43 H20 2 0.329074 0.852354 0.287284 11.00000 -1.20000 AFIX 0 C21 1 0.416932 0.890184 0.403564 11.00000 0.05021 0.03036 = 0.03182 -0.00391 0.02162 0.01653 AFIX 43 H21 2 0.381727 0.931088 0.414065 11.00000 -1.20000 AFIX 0 C22 1 0.403865 0.734179 0.225846 11.00000 0.01429 0.01180 = 0.01828 -0.00095 0.00865 0.00171 C23 1 0.429922 0.798850 0.174753 11.00000 0.02081 0.01418 = 0.02211 0.00190 0.01117 0.00214 AFIX 137 H23A 2 0.404142 0.862324 0.167656 11.00000 -1.50000 H23B 2 0.411680 0.769652 0.120274 11.00000 -1.50000 H23C 2 0.490546 0.805774 0.203778 11.00000 -1.50000 AFIX 0 C24 1 0.308090 0.725447 0.178594 11.00000 0.01504 0.02122 = 0.02480 -0.00102 0.00809 0.00240 AFIX 137 H24A 2 0.283394 0.789686 0.162743 11.00000 -1.50000 H24B 2 0.289267 0.694762 0.214387 11.00000 -1.50000 H24C 2 0.290881 0.686358 0.128692 11.00000 -1.50000 AFIX 0 C25 1 0.577234 0.489429 0.182534 11.00000 0.01301 0.01253 = 0.01392 0.00080 0.00671 -0.00026 AFIX 43 H25 2 0.578126 0.536667 0.145772 11.00000 -1.20000 AFIX 0 C26 1 0.673085 0.414007 0.150880 11.00000 0.01323 0.01513 = 0.01356 -0.00055 0.00814 0.00024 AFIX 13 H26 2 0.709784 0.472070 0.168384 11.00000 -1.20000 AFIX 0 C27 1 0.618763 0.416993 0.056345 11.00000 0.01451 0.01870 = 0.01318 0.00000 0.00609 0.00130 AFIX 23 H27A 2 0.581009 0.360753 0.037710 11.00000 -1.20000 H27B 2 0.584269 0.475969 0.040178 11.00000 -1.20000 AFIX 0 C28 1 0.672517 0.415885 0.014082 11.00000 0.02210 0.02725 = 0.01411 0.00095 0.00986 0.00271 AFIX 23 H28A 2 0.636315 0.415277 -0.046827 11.00000 -1.20000 H28B 2 0.706920 0.474893 0.029042 11.00000 -1.20000 AFIX 0 C29 1 0.728716 0.327830 0.040416 11.00000 0.02668 0.03365 = 0.01728 -0.00007 0.01348 0.00822 AFIX 23 H29A 2 0.765247 0.330513 0.014980 11.00000 -1.20000 H29B 2 0.694187 0.269083 0.019985 11.00000 -1.20000 AFIX 0 C30 1 0.782077 0.322244 0.134422 11.00000 0.01745 0.02622 = 0.01751 0.00056 0.01076 0.00571 AFIX 23 H30A 2 0.821400 0.377020 0.154177 11.00000 -1.20000 H30B 2 0.814957 0.262051 0.149544 11.00000 -1.20000 AFIX 0 C31 1 0.728595 0.324670 0.177010 11.00000 0.01342 0.01618 = 0.01233 -0.00026 0.00664 0.00218 AFIX 13 H31 2 0.691417 0.267036 0.157870 11.00000 -1.20000 AFIX 0 C32 1 0.723245 0.391990 0.422936 11.00000 0.01777 0.01586 = 0.01354 -0.00137 0.00757 -0.00170 AFIX 23 H32A 2 0.696523 0.373413 0.456252 11.00000 -1.20000 H32B 2 0.781488 0.369140 0.453121 11.00000 -1.20000 AFIX 0 C33 1 0.724777 0.502111 0.419882 11.00000 0.02509 0.01560 = 0.01923 -0.00283 0.01102 -0.00098 AFIX 13 H33 2 0.666876 0.525083 0.382393 11.00000 -1.20000 AFIX 0 C34 1 0.780155 0.538142 0.385801 11.00000 0.04203 0.02079 = 0.02857 -0.00426 0.02174 -0.00991 AFIX 137 H34A 2 0.836321 0.512085 0.419135 11.00000 -1.50000 H34B 2 0.782351 0.608576 0.388101 11.00000 -1.50000 H34C 2 0.757520 0.517009 0.328178 11.00000 -1.50000 AFIX 0 C35 1 0.753690 0.544513 0.506280 11.00000 0.05687 0.02411 = 0.02801 -0.01127 0.02525 -0.00946 AFIX 137 H35A 2 0.716576 0.522765 0.527104 11.00000 -1.50000 H35B 2 0.752480 0.614906 0.502974 11.00000 -1.50000 H35C 2 0.810502 0.522982 0.544009 11.00000 -1.50000 AFIX 0 C36 1 0.631469 0.166017 0.266704 11.00000 0.01480 0.01329 = 0.01881 -0.00304 0.00557 0.00077 AFIX 23 H36A 2 0.609568 0.162254 0.206045 11.00000 -1.20000 H36B 2 0.683129 0.127407 0.293762 11.00000 -1.20000 AFIX 0 C37 1 0.567627 0.122634 0.287824 11.00000 0.01841 0.01376 = 0.03117 -0.00012 0.01061 -0.00163 AFIX 13 H37 2 0.520902 0.169595 0.270300 11.00000 -1.20000 AFIX 0 C38 1 0.531617 0.028683 0.240941 11.00000 0.02882 0.01776 = 0.04950 -0.00480 0.01553 -0.00670 AFIX 137 H38A 2 0.502302 0.041391 0.181190 11.00000 -1.50000 H38B 2 0.492681 0.001617 0.257477 11.00000 -1.50000 H38C 2 0.576782 -0.017193 0.254099 11.00000 -1.50000 AFIX 0 C39 1 0.604958 0.106656 0.380741 11.00000 0.04229 0.02473 = 0.03704 0.00607 0.02411 0.00060 AFIX 137 H39A 2 0.652861 0.063408 0.400052 11.00000 -1.50000 H39B 2 0.563096 0.077820 0.392355 11.00000 -1.50000 H39C 2 0.622948 0.168456 0.409630 11.00000 -1.50000 AFIX 0 C40 1 0.835348 0.241277 0.303641 11.00000 0.01657 0.02130 = 0.01633 0.00014 0.00672 0.00664 AFIX 23 H40A 2 0.877178 0.246356 0.284733 11.00000 -1.20000 H40B 2 0.805625 0.179402 0.283392 11.00000 -1.20000 AFIX 0 C41 1 0.878466 0.243205 0.397106 11.00000 0.01286 0.02095 = 0.01600 0.00000 0.00513 0.00657 C42 1 0.940139 0.311106 0.441032 11.00000 0.01647 0.02513 = 0.02036 0.00272 0.00718 0.00186 AFIX 43 H42 2 0.957109 0.354037 0.412028 11.00000 -1.20000 AFIX 0 C43 1 0.977061 0.316596 0.526914 11.00000 0.01809 0.02812 = 0.02166 -0.00381 0.00213 -0.00274 AFIX 43 H43 2 1.018384 0.363873 0.556104 11.00000 -1.20000 AFIX 0 C44 1 0.953834 0.253382 0.570129 11.00000 0.02316 0.02937 = 0.01531 0.00016 0.00484 0.00517 AFIX 43 H44 2 0.978922 0.257381 0.628782 11.00000 -1.20000 AFIX 0 C45 1 0.893835 0.184387 0.527240 11.00000 0.02352 0.02254 = 0.01944 0.00336 0.00946 0.00412 AFIX 43 H45 2 0.878269 0.140172 0.556536 11.00000 -1.20000 AFIX 0 C46 1 0.856310 0.179801 0.441176 11.00000 0.01872 0.01799 = 0.01956 -0.00080 0.00677 0.00290 AFIX 43 H46 2 0.814903 0.132547 0.412167 11.00000 -1.20000 AFIX 0 HKLF 4 REM pm213_0m_a.res in P2(1)/n REM R1 = 0.0273 for 10731 Fo > 4sig(Fo) and 0.0354 for all 12665 data REM 459 parameters refined using 0 restraints END WGHT 0.0247 1.3691 REM Highest difference peak 0.478, deepest hole -0.388, 1-sigma level 0.067 Q1 1 0.5623 0.5000 0.2134 11.00000 0.05 0.48 Q2 1 0.4361 0.5971 0.2652 11.00000 0.05 0.42 Q3 1 0.5169 0.4758 0.2420 11.00000 0.05 0.42 Q4 1 0.4163 0.7634 0.2697 11.00000 0.05 0.39 Q5 1 0.4622 0.6181 0.2192 11.00000 0.05 0.39 Q6 1 0.7588 0.3251 0.1591 11.00000 0.05 0.39 Q7 1 0.4777 0.7813 0.3399 11.00000 0.05 0.39 Q8 1 0.4970 0.5512 0.2054 11.00000 0.05 0.38 Q9 1 0.4392 0.4380 0.3174 11.00000 0.05 0.37 Q10 1 0.3570 0.7371 0.2004 11.00000 0.05 0.37 Q11 1 0.4197 0.8184 0.3232 11.00000 0.05 0.37 Q12 1 0.4789 0.4588 0.2816 11.00000 0.05 0.36 Q13 1 0.3463 0.3091 0.2388 11.00000 0.05 0.35 ; _shelx_res_checksum 27396 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group In1 In 0.66088(2) 0.31517(2) 0.30600(2) 0.01169(3) Uani 1 1 d . . . . . O1 O 0.53230(6) 0.35294(7) 0.27390(6) 0.01495(19) Uani 1 1 d . . . . . N1 N 0.77538(7) 0.32191(8) 0.26867(7) 0.0142(2) Uani 1 1 d . . . . . H1 H 0.806157 0.383935 0.289380 0.017 Uiso 1 1 calc R U . . . N2 N 0.62422(6) 0.41497(8) 0.19511(7) 0.0125(2) Uani 1 1 d . . . . . C1 C 0.30194(13) 0.15149(15) 0.18251(14) 0.0414(5) Uani 1 1 d . . . . . H1A H 0.274301 0.098151 0.147793 0.050 Uiso 1 1 calc R U . . . C2 C 0.28780(13) 0.24331(16) 0.15032(13) 0.0403(5) Uani 1 1 d . . . . . H2 H 0.250068 0.253276 0.093165 0.048 Uiso 1 1 calc R U . . . C3 C 0.32840(10) 0.32143(12) 0.20093(10) 0.0268(3) Uani 1 1 d . . . . . H3 H 0.317642 0.384363 0.177975 0.032 Uiso 1 1 calc R U . . . C4 C 0.38473(9) 0.30887(10) 0.28498(10) 0.0174(3) Uani 1 1 d . . . . . C5 C 0.39771(10) 0.21581(12) 0.31654(12) 0.0266(3) Uani 1 1 d . . . . . H5 H 0.435167 0.205220 0.373671 0.032 Uiso 1 1 calc R U . . . C6 C 0.35647(12) 0.13786(13) 0.26543(14) 0.0379(5) Uani 1 1 d . . . . . H6 H 0.366115 0.074789 0.288052 0.046 Uiso 1 1 calc R U . . . C7 C 0.42561(8) 0.39670(10) 0.34010(9) 0.0151(3) Uani 1 1 d . . . . . C8 C 0.36183(9) 0.43773(11) 0.36343(10) 0.0209(3) Uani 1 1 d . . . . . H8A H 0.385799 0.493643 0.399732 0.031 Uiso 1 1 calc R U . . . H8B H 0.347653 0.388349 0.392388 0.031 Uiso 1 1 calc R U . . . H8C H 0.311528 0.457285 0.312991 0.031 Uiso 1 1 calc R U . . . C9 C 0.50410(9) 0.37100(12) 0.42200(9) 0.0229(3) Uani 1 1 d . . . . . H9A H 0.543082 0.335741 0.409884 0.034 Uiso 1 1 calc R U . . . H9B H 0.488567 0.330772 0.455930 0.034 Uiso 1 1 calc R U . . . H9C H 0.530544 0.430151 0.452222 0.034 Uiso 1 1 calc R U . . . C10 C 0.44905(8) 0.47026(10) 0.29304(8) 0.0131(2) Uani 1 1 d . . . . . C11 C 0.42109(8) 0.56368(10) 0.28074(8) 0.0142(3) Uani 1 1 d . . . . . H11 H 0.386544 0.582893 0.303185 0.017 Uiso 1 1 calc R U . . . C12 C 0.44064(8) 0.63299(9) 0.23668(8) 0.0132(2) Uani 1 1 d . . . . . C13 C 0.49064(8) 0.60380(10) 0.20487(8) 0.0127(2) Uani 1 1 d . . . . . H13 H 0.503434 0.648111 0.173486 0.015 Uiso 1 1 calc R U . . . C14 C 0.52381(8) 0.50937(10) 0.21745(8) 0.0124(2) Uani 1 1 d . . . . . C15 C 0.50407(7) 0.44010(10) 0.26210(8) 0.0122(2) Uani 1 1 d . . . . . C16 C 0.49836(12) 0.87825(12) 0.46326(11) 0.0302(4) Uani 1 1 d . . . . . H16 H 0.519737 0.911182 0.514691 0.036 Uiso 1 1 calc R U . . . C17 C 0.54885(10) 0.81801(12) 0.44787(10) 0.0270(3) Uani 1 1 d . . . . . H17 H 0.605195 0.809057 0.489010 0.032 Uiso 1 1 calc R U . . . C18 C 0.51768(9) 0.77044(12) 0.37255(10) 0.0223(3) Uani 1 1 d . . . . . H18 H 0.553132 0.728964 0.362899 0.027 Uiso 1 1 calc R U . . . C19 C 0.43533(9) 0.78224(10) 0.31067(9) 0.0159(3) Uani 1 1 d . . . . . C20 C 0.38554(11) 0.84300(13) 0.32795(11) 0.0285(4) Uani 1 1 d . . . . . H20 H 0.329074 0.852354 0.287284 0.034 Uiso 1 1 calc R U . . . C21 C 0.41693(12) 0.89018(14) 0.40356(12) 0.0367(4) Uani 1 1 d . . . . . H21 H 0.381727 0.931088 0.414065 0.044 Uiso 1 1 calc R U . . . C22 C 0.40386(8) 0.73418(10) 0.22585(9) 0.0145(3) Uani 1 1 d . . . . . C23 C 0.42992(9) 0.79885(10) 0.17475(10) 0.0187(3) Uani 1 1 d . . . . . H23A H 0.404142 0.862324 0.167656 0.028 Uiso 1 1 calc R U . . . H23B H 0.411680 0.769652 0.120274 0.028 Uiso 1 1 calc R U . . . H23C H 0.490546 0.805774 0.203778 0.028 Uiso 1 1 calc R U . . . C24 C 0.30809(9) 0.72545(12) 0.17859(10) 0.0210(3) Uani 1 1 d . . . . . H24A H 0.283394 0.789686 0.162743 0.032 Uiso 1 1 calc R U . . . H24B H 0.289267 0.694762 0.214387 0.032 Uiso 1 1 calc R U . . . H24C H 0.290881 0.686358 0.128692 0.032 Uiso 1 1 calc R U . . . C25 C 0.57723(8) 0.48943(10) 0.18253(8) 0.0131(2) Uani 1 1 d . . . . . H25 H 0.578126 0.536667 0.145772 0.016 Uiso 1 1 calc R U . . . C26 C 0.67309(8) 0.41401(10) 0.15088(8) 0.0133(2) Uani 1 1 d . . . . . H26 H 0.709784 0.472070 0.168384 0.016 Uiso 1 1 calc R U . . . C27 C 0.61876(8) 0.41699(10) 0.05634(8) 0.0157(3) Uani 1 1 d . . . . . H27A H 0.581009 0.360753 0.037710 0.019 Uiso 1 1 calc R U . . . H27B H 0.584269 0.475969 0.040178 0.019 Uiso 1 1 calc R U . . . C28 C 0.67252(9) 0.41588(12) 0.01408(9) 0.0207(3) Uani 1 1 d . . . . . H28A H 0.636315 0.415277 -0.046827 0.025 Uiso 1 1 calc R U . . . H28B H 0.706920 0.474893 0.029042 0.025 Uiso 1 1 calc R U . . . C29 C 0.72872(10) 0.32783(12) 0.04042(10) 0.0247(3) Uani 1 1 d . . . . . H29A H 0.765247 0.330513 0.014980 0.030 Uiso 1 1 calc R U . . . H29B H 0.694187 0.269083 0.019985 0.030 Uiso 1 1 calc R U . . . C30 C 0.78208(9) 0.32224(11) 0.13442(9) 0.0194(3) Uani 1 1 d . . . . . H30A H 0.821400 0.377020 0.154177 0.023 Uiso 1 1 calc R U . . . H30B H 0.814957 0.262051 0.149544 0.023 Uiso 1 1 calc R U . . . C31 C 0.72860(8) 0.32467(10) 0.17701(8) 0.0138(3) Uani 1 1 d . . . . . H31 H 0.691417 0.267036 0.157870 0.017 Uiso 1 1 calc R U . . . C32 C 0.72324(8) 0.39199(10) 0.42294(8) 0.0157(3) Uani 1 1 d . . . . . H32A H 0.696523 0.373413 0.456252 0.019 Uiso 1 1 calc R U . . . H32B H 0.781488 0.369140 0.453121 0.019 Uiso 1 1 calc R U . . . C33 C 0.72478(9) 0.50211(11) 0.41988(9) 0.0199(3) Uani 1 1 d . . . . . H33 H 0.666876 0.525083 0.382393 0.024 Uiso 1 1 calc R U . . . C34 C 0.78015(11) 0.53814(12) 0.38580(11) 0.0285(4) Uani 1 1 d . . . . . H34A H 0.836321 0.512085 0.419135 0.043 Uiso 1 1 calc R U . . . H34B H 0.782351 0.608576 0.388101 0.043 Uiso 1 1 calc R U . . . H34C H 0.757520 0.517009 0.328178 0.043 Uiso 1 1 calc R U . . . C35 C 0.75369(13) 0.54451(13) 0.50628(11) 0.0344(4) Uani 1 1 d . . . . . H35A H 0.716576 0.522765 0.527104 0.052 Uiso 1 1 calc R U . . . H35B H 0.752480 0.614906 0.502974 0.052 Uiso 1 1 calc R U . . . H35C H 0.810502 0.522982 0.544009 0.052 Uiso 1 1 calc R U . . . C36 C 0.63147(8) 0.16602(10) 0.26670(9) 0.0167(3) Uani 1 1 d . . . . . H36A H 0.609568 0.162254 0.206045 0.020 Uiso 1 1 calc R U . . . H36B H 0.683129 0.127407 0.293762 0.020 Uiso 1 1 calc R U . . . C37 C 0.56763(9) 0.12263(11) 0.28782(10) 0.0217(3) Uani 1 1 d . . . . . H37 H 0.520902 0.169595 0.270300 0.026 Uiso 1 1 calc R U . . . C38 C 0.53162(11) 0.02868(12) 0.24094(12) 0.0335(4) Uani 1 1 d . . . . . H38A H 0.502302 0.041391 0.181190 0.050 Uiso 1 1 calc R U . . . H38B H 0.492681 0.001617 0.257477 0.050 Uiso 1 1 calc R U . . . H38C H 0.576782 -0.017193 0.254099 0.050 Uiso 1 1 calc R U . . . C39 C 0.60496(11) 0.10666(13) 0.38074(11) 0.0326(4) Uani 1 1 d . . . . . H39A H 0.652861 0.063408 0.400052 0.049 Uiso 1 1 calc R U . . . H39B H 0.563096 0.077820 0.392355 0.049 Uiso 1 1 calc R U . . . H39C H 0.622948 0.168456 0.409630 0.049 Uiso 1 1 calc R U . . . C40 C 0.83535(8) 0.24128(11) 0.30364(9) 0.0186(3) Uani 1 1 d . . . . . H40A H 0.877178 0.246356 0.284733 0.022 Uiso 1 1 calc R U . . . H40B H 0.805625 0.179402 0.283392 0.022 Uiso 1 1 calc R U . . . C41 C 0.87847(8) 0.24320(11) 0.39711(9) 0.0174(3) Uani 1 1 d . . . . . C42 C 0.94014(9) 0.31111(11) 0.44103(10) 0.0214(3) Uani 1 1 d . . . . . H42 H 0.957109 0.354037 0.412028 0.026 Uiso 1 1 calc R U . . . C43 C 0.97706(9) 0.31660(12) 0.52691(10) 0.0258(3) Uani 1 1 d . . . . . H43 H 1.018384 0.363873 0.556104 0.031 Uiso 1 1 calc R U . . . C44 C 0.95383(9) 0.25338(12) 0.57013(10) 0.0245(3) Uani 1 1 d . . . . . H44 H 0.978922 0.257381 0.628782 0.029 Uiso 1 1 calc R U . . . C45 C 0.89384(9) 0.18439(11) 0.52724(10) 0.0222(3) Uani 1 1 d . . . . . H45 H 0.878269 0.140172 0.556536 0.027 Uiso 1 1 calc R U . . . C46 C 0.85631(9) 0.17980(11) 0.44118(9) 0.0198(3) Uani 1 1 d . . . . . H46 H 0.814903 0.132547 0.412167 0.024 Uiso 1 1 calc R U . . . 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 0.01231(4) 0.01018(5) 0.01235(5) -0.00058(3) 0.00581(3) 0.00046(3) O1 0.0141(4) 0.0112(5) 0.0212(5) 0.0012(4) 0.0098(4) 0.0015(3) N1 0.0124(5) 0.0157(6) 0.0130(5) 0.0001(4) 0.0049(4) 0.0025(4) N2 0.0111(5) 0.0151(6) 0.0120(5) -0.0008(4) 0.0061(4) 0.0008(4) C1 0.0505(12) 0.0340(10) 0.0605(14) -0.0309(10) 0.0433(11) -0.0265(9) C2 0.0443(11) 0.0464(12) 0.0339(10) -0.0190(9) 0.0220(9) -0.0252(9) C3 0.0311(8) 0.0251(8) 0.0261(8) -0.0065(7) 0.0153(7) -0.0111(6) C4 0.0186(6) 0.0155(7) 0.0258(7) -0.0038(6) 0.0168(6) -0.0042(5) C5 0.0292(8) 0.0168(7) 0.0429(10) 0.0002(7) 0.0246(8) -0.0024(6) C6 0.0454(11) 0.0153(8) 0.0741(15) -0.0093(9) 0.0456(11) -0.0090(7) C7 0.0169(6) 0.0142(6) 0.0179(7) -0.0020(5) 0.0114(5) -0.0027(5) C8 0.0264(7) 0.0180(7) 0.0281(8) -0.0044(6) 0.0210(7) -0.0049(6) C9 0.0236(7) 0.0263(8) 0.0193(7) 0.0034(6) 0.0108(6) -0.0024(6) C10 0.0130(6) 0.0132(6) 0.0141(6) -0.0025(5) 0.0073(5) -0.0031(5) C11 0.0138(6) 0.0141(6) 0.0177(6) -0.0027(5) 0.0098(5) -0.0004(5) C12 0.0119(5) 0.0101(6) 0.0165(6) -0.0009(5) 0.0061(5) 0.0002(4) C13 0.0118(5) 0.0120(6) 0.0139(6) 0.0003(5) 0.0059(5) -0.0008(4) C14 0.0108(5) 0.0127(6) 0.0144(6) -0.0005(5) 0.0067(5) -0.0001(4) C15 0.0114(5) 0.0117(6) 0.0131(6) -0.0011(5) 0.0057(5) -0.0008(4) C16 0.0507(11) 0.0182(8) 0.0230(8) -0.0048(6) 0.0190(8) -0.0031(7) C17 0.0275(8) 0.0289(9) 0.0226(8) -0.0053(7) 0.0106(7) -0.0076(6) C18 0.0197(7) 0.0236(8) 0.0244(8) -0.0044(6) 0.0115(6) -0.0017(6) C19 0.0216(7) 0.0104(6) 0.0188(7) -0.0007(5) 0.0124(6) -0.0001(5) C20 0.0298(8) 0.0269(9) 0.0271(8) -0.0032(7) 0.0124(7) 0.0120(7) C21 0.0502(11) 0.0304(10) 0.0318(10) -0.0039(8) 0.0216(9) 0.0165(8) C22 0.0143(6) 0.0118(6) 0.0183(7) -0.0009(5) 0.0087(5) 0.0017(5) C23 0.0208(7) 0.0142(7) 0.0221(7) 0.0019(5) 0.0112(6) 0.0021(5) C24 0.0150(6) 0.0212(8) 0.0248(8) -0.0010(6) 0.0081(6) 0.0024(5) C25 0.0130(6) 0.0125(6) 0.0139(6) 0.0008(5) 0.0067(5) -0.0003(5) C26 0.0132(6) 0.0151(6) 0.0136(6) -0.0006(5) 0.0081(5) 0.0002(5) C27 0.0145(6) 0.0187(7) 0.0132(6) 0.0000(5) 0.0061(5) 0.0013(5) C28 0.0221(7) 0.0272(8) 0.0141(7) 0.0009(6) 0.0099(6) 0.0027(6) C29 0.0267(8) 0.0336(9) 0.0173(7) -0.0001(6) 0.0135(6) 0.0082(6) C30 0.0175(6) 0.0262(8) 0.0175(7) 0.0006(6) 0.0108(6) 0.0057(5) C31 0.0134(6) 0.0162(7) 0.0123(6) -0.0003(5) 0.0066(5) 0.0022(5) C32 0.0178(6) 0.0159(7) 0.0135(6) -0.0014(5) 0.0076(5) -0.0017(5) C33 0.0251(7) 0.0156(7) 0.0192(7) -0.0028(6) 0.0110(6) -0.0010(5) C34 0.0420(9) 0.0208(8) 0.0286(9) -0.0043(7) 0.0217(8) -0.0099(7) C35 0.0569(11) 0.0241(9) 0.0280(9) -0.0113(7) 0.0252(9) -0.0095(8) C36 0.0148(6) 0.0133(7) 0.0188(7) -0.0030(5) 0.0056(5) 0.0008(5) C37 0.0184(7) 0.0138(7) 0.0312(8) -0.0001(6) 0.0106(6) -0.0016(5) C38 0.0288(8) 0.0178(8) 0.0495(11) -0.0048(8) 0.0155(8) -0.0067(6) C39 0.0423(10) 0.0247(9) 0.0370(10) 0.0061(7) 0.0241(8) 0.0006(7) C40 0.0166(6) 0.0213(7) 0.0163(7) 0.0001(6) 0.0067(5) 0.0066(5) C41 0.0129(6) 0.0210(7) 0.0160(7) 0.0000(5) 0.0051(5) 0.0066(5) C42 0.0165(6) 0.0251(8) 0.0204(7) 0.0027(6) 0.0072(6) 0.0019(5) C43 0.0181(7) 0.0281(9) 0.0217(8) -0.0038(7) 0.0021(6) -0.0027(6) C44 0.0232(7) 0.0294(9) 0.0153(7) 0.0002(6) 0.0048(6) 0.0052(6) C45 0.0235(7) 0.0225(8) 0.0194(7) 0.0034(6) 0.0095(6) 0.0041(6) C46 0.0187(6) 0.0180(7) 0.0196(7) -0.0008(6) 0.0068(6) 0.0029(5) 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' 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 In1 N1 148.14(4) . . ? O1 In1 N2 78.66(4) . . ? N2 In1 N1 69.80(4) . . ? C32 In1 O1 97.49(5) . . ? C32 In1 N1 98.35(5) . . ? C32 In1 N2 112.04(5) . . ? C32 In1 C36 136.55(5) . . ? C36 In1 O1 94.39(4) . . ? C36 In1 N1 92.87(5) . . ? C36 In1 N2 111.24(5) . . ? C15 O1 In1 123.95(8) . . ? In1 N1 H1 108.8 . . ? C31 N1 In1 102.37(7) . . ? C31 N1 H1 108.8 . . ? C31 N1 C40 114.45(11) . . ? C40 N1 In1 113.44(9) . . ? C40 N1 H1 108.8 . . ? C25 N2 In1 121.77(9) . . ? C25 N2 C26 116.11(11) . . ? C26 N2 In1 119.62(8) . . ? C2 C1 H1A 120.3 . . ? C6 C1 H1A 120.3 . . ? C6 C1 C2 119.34(17) . . ? C1 C2 H2 119.8 . . ? C1 C2 C3 120.43(19) . . ? C3 C2 H2 119.8 . . ? C2 C3 H3 119.5 . . ? C2 C3 C4 121.04(17) . . ? C4 C3 H3 119.5 . . ? C3 C4 C7 119.88(13) . . ? C5 C4 C3 117.74(15) . . ? C5 C4 C7 122.27(14) . . ? C4 C5 H5 119.6 . . ? C4 C5 C6 120.87(18) . . ? C6 C5 H5 119.6 . . ? C1 C6 C5 120.58(18) . . ? C1 C6 H6 119.7 . . ? C5 C6 H6 119.7 . . ? C4 C7 C8 106.58(11) . . ? C4 C7 C9 112.97(12) . . ? C4 C7 C10 109.74(11) . . ? C9 C7 C8 106.84(12) . . ? C10 C7 C8 111.91(12) . . ? C10 C7 C9 108.81(11) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C11 C10 C7 122.54(12) . . ? C11 C10 C15 119.13(12) . . ? C15 C10 C7 118.31(12) . . ? C10 C11 H11 118.0 . . ? C10 C11 C12 123.96(12) . . ? C12 C11 H11 118.0 . . ? C11 C12 C22 118.73(12) . . ? C13 C12 C11 117.08(12) . . ? C13 C12 C22 124.18(12) . . ? C12 C13 H13 119.0 . . ? C12 C13 C14 121.91(12) . . ? C14 C13 H13 119.0 . . ? C13 C14 C15 120.66(12) . . ? C13 C14 C25 115.97(12) . . ? C15 C14 C25 123.38(12) . . ? O1 C15 C10 120.39(12) . . ? O1 C15 C14 122.40(12) . . ? C14 C15 C10 117.19(12) . . ? C17 C16 H16 120.3 . . ? C21 C16 H16 120.3 . . ? C21 C16 C17 119.36(16) . . ? C16 C17 H17 119.9 . . ? C16 C17 C18 120.25(16) . . ? C18 C17 H17 119.9 . . ? C17 C18 H18 119.3 . . ? C17 C18 C19 121.35(15) . . ? C19 C18 H18 119.3 . . ? C18 C19 C22 120.38(12) . . ? C20 C19 C18 117.25(14) . . ? C20 C19 C22 122.27(13) . . ? C19 C20 H20 119.4 . . ? C21 C20 C19 121.19(16) . . ? C21 C20 H20 119.4 . . ? C16 C21 C20 120.59(16) . . ? C16 C21 H21 119.7 . . ? C20 C21 H21 119.7 . . ? C12 C22 C19 110.06(11) . . ? C12 C22 C23 111.55(11) . . ? C12 C22 C24 108.19(11) . . ? C19 C22 C23 107.19(11) . . ? C19 C22 C24 111.84(12) . . ? C23 C22 C24 108.03(12) . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? N2 C25 C14 127.95(13) . . ? N2 C25 H25 116.0 . . ? C14 C25 H25 116.0 . . ? N2 C26 H26 108.1 . . ? N2 C26 C27 113.11(10) . . ? N2 C26 C31 108.98(11) . . ? C27 C26 H26 108.1 . . ? C31 C26 H26 108.1 . . ? C31 C26 C27 110.32(11) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 108.1 . . ? C28 C27 C26 110.76(11) . . ? C28 C27 H27A 109.5 . . ? C28 C27 H27B 109.5 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 108.1 . . ? C29 C28 C27 110.67(12) . . ? C29 C28 H28A 109.5 . . ? C29 C28 H28B 109.5 . . ? C28 C29 H29A 109.3 . . ? C28 C29 H29B 109.3 . . ? C28 C29 C30 111.51(13) . . ? H29A C29 H29B 108.0 . . ? C30 C29 H29A 109.3 . . ? C30 C29 H29B 109.3 . . ? C29 C30 H30A 109.4 . . ? C29 C30 H30B 109.4 . . ? C29 C30 C31 111.34(12) . . ? H30A C30 H30B 108.0 . . ? C31 C30 H30A 109.4 . . ? C31 C30 H30B 109.4 . . ? N1 C31 C26 108.07(11) . . ? N1 C31 C30 115.12(11) . . ? N1 C31 H31 107.5 . . ? C26 C31 H31 107.5 . . ? C30 C31 C26 110.72(11) . . ? C30 C31 H31 107.5 . . ? In1 C32 H32A 107.9 . . ? In1 C32 H32B 107.9 . . ? H32A C32 H32B 107.2 . . ? C33 C32 In1 117.72(10) . . ? C33 C32 H32A 107.9 . . ? C33 C32 H32B 107.9 . . ? C32 C33 H33 108.2 . . ? C32 C33 C35 110.44(13) . . ? C34 C33 C32 111.88(13) . . ? C34 C33 H33 108.2 . . ? C34 C33 C35 109.89(13) . . ? C35 C33 H33 108.2 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34B 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? In1 C36 H36A 109.0 . . ? In1 C36 H36B 109.0 . . ? H36A C36 H36B 107.8 . . ? C37 C36 In1 112.84(9) . . ? C37 C36 H36A 109.0 . . ? C37 C36 H36B 109.0 . . ? C36 C37 H37 107.8 . . ? C38 C37 C36 111.60(13) . . ? C38 C37 H37 107.8 . . ? C39 C37 C36 111.23(13) . . ? C39 C37 H37 107.8 . . ? C39 C37 C38 110.33(14) . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38B 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C37 C39 H39A 109.5 . . ? C37 C39 H39B 109.5 . . ? C37 C39 H39C 109.5 . . ? H39A C39 H39B 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? N1 C40 H40A 109.5 . . ? N1 C40 H40B 109.5 . . ? N1 C40 C41 110.56(12) . . ? H40A C40 H40B 108.1 . . ? C41 C40 H40A 109.5 . . ? C41 C40 H40B 109.5 . . ? C42 C41 C40 120.31(14) . . ? C46 C41 C40 121.17(13) . . ? C46 C41 C42 118.50(14) . . ? C41 C42 H42 119.7 . . ? C43 C42 C41 120.62(15) . . ? C43 C42 H42 119.7 . . ? C42 C43 H43 119.9 . . ? C44 C43 C42 120.29(15) . . ? C44 C43 H43 119.9 . . ? C43 C44 H44 120.2 . . ? C45 C44 C43 119.56(15) . . ? C45 C44 H44 120.2 . . ? C44 C45 H45 120.0 . . ? C44 C45 C46 120.00(15) . . ? C46 C45 H45 120.0 . . ? C41 C46 C45 121.01(14) . . ? C41 C46 H46 119.5 . . ? C45 C46 H46 119.5 . . ? 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 2.2055(9) . ? In1 N1 2.5164(11) . ? In1 N2 2.2861(11) . ? In1 C32 2.1700(14) . ? In1 C36 2.1764(14) . ? O1 C15 1.2944(16) . ? N1 H1 1.0000 . ? N1 C31 1.4798(17) . ? N1 C40 1.4829(17) . ? N2 C25 1.2953(17) . ? N2 C26 1.4792(17) . ? C1 H1A 0.9500 . ? C1 C2 1.378(3) . ? C1 C6 1.376(3) . ? C2 H2 0.9500 . ? C2 C3 1.390(2) . ? C3 H3 0.9500 . ? C3 C4 1.396(2) . ? C4 C5 1.391(2) . ? C4 C7 1.5323(19) . ? C5 H5 0.9500 . ? C5 C6 1.395(2) . ? C6 H6 0.9500 . ? C7 C8 1.5422(19) . ? C7 C9 1.542(2) . ? C7 C10 1.5330(19) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.3746(19) . ? C10 C15 1.4450(18) . ? C11 H11 0.9500 . ? C11 C12 1.4154(19) . ? C12 C13 1.3713(18) . ? C12 C22 1.5313(18) . ? C13 H13 0.9500 . ? C13 C14 1.4185(18) . ? C14 C15 1.4243(19) . ? C14 C25 1.4400(18) . ? C16 H16 0.9500 . ? C16 C17 1.379(2) . ? C16 C21 1.372(3) . ? C17 H17 0.9500 . ? C17 C18 1.387(2) . ? C18 H18 0.9500 . ? C18 C19 1.395(2) . ? C19 C20 1.392(2) . ? C19 C22 1.534(2) . ? C20 H20 0.9500 . ? C20 C21 1.389(2) . ? C21 H21 0.9500 . ? C22 C23 1.538(2) . ? C22 C24 1.5456(19) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25 0.9500 . ? C26 H26 1.0000 . ? C26 C27 1.5332(18) . ? C26 C31 1.5296(18) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C27 C28 1.5285(19) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C28 C29 1.522(2) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C29 C30 1.525(2) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C30 C31 1.5293(19) . ? C31 H31 1.0000 . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C32 C33 1.533(2) . ? C33 H33 1.0000 . ? C33 C34 1.519(2) . ? C33 C35 1.533(2) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C36 C37 1.530(2) . ? C37 H37 1.0000 . ? C37 C38 1.529(2) . ? C37 C39 1.522(2) . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C40 C41 1.509(2) . ? C41 C42 1.394(2) . ? C41 C46 1.388(2) . ? C42 H42 0.9500 . ? C42 C43 1.391(2) . ? C43 H43 0.9500 . ? C43 C44 1.386(2) . ? C44 H44 0.9500 . ? C44 C45 1.384(2) . ? C45 H45 0.9500 . ? C45 C46 1.392(2) . ? C46 H46 0.9500 . ? 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 In1 O1 C15 C10 -139.80(10) . . . . ? In1 O1 C15 C14 41.46(17) . . . . ? In1 N1 C31 C26 59.62(10) . . . . ? In1 N1 C31 C30 -176.05(10) . . . . ? In1 N1 C40 C41 -61.75(13) . . . . ? In1 N2 C25 C14 -17.72(19) . . . . ? In1 N2 C26 C27 137.22(9) . . . . ? In1 N2 C26 C31 14.13(13) . . . . ? In1 C32 C33 C34 -69.65(15) . . . . ? In1 C32 C33 C35 167.61(11) . . . . ? In1 C36 C37 C38 165.34(11) . . . . ? In1 C36 C37 C39 -70.97(14) . . . . ? N1 C40 C41 C42 -74.78(16) . . . . ? N1 C40 C41 C46 103.35(15) . . . . ? N2 C26 C27 C28 179.98(12) . . . . ? N2 C26 C31 N1 -51.52(13) . . . . ? N2 C26 C31 C30 -178.45(11) . . . . ? C1 C2 C3 C4 0.6(3) . . . . ? C2 C1 C6 C5 -0.5(3) . . . . ? C2 C3 C4 C5 -1.1(2) . . . . ? C2 C3 C4 C7 -177.26(15) . . . . ? C3 C4 C5 C6 0.8(2) . . . . ? C3 C4 C7 C8 80.76(16) . . . . ? C3 C4 C7 C9 -162.21(13) . . . . ? C3 C4 C7 C10 -40.60(17) . . . . ? C4 C5 C6 C1 0.0(2) . . . . ? C4 C7 C10 C11 123.48(14) . . . . ? C4 C7 C10 C15 -57.81(15) . . . . ? C5 C4 C7 C8 -95.24(16) . . . . ? C5 C4 C7 C9 21.79(18) . . . . ? C5 C4 C7 C10 143.40(13) . . . . ? C6 C1 C2 C3 0.2(3) . . . . ? C7 C4 C5 C6 176.89(14) . . . . ? C7 C10 C11 C12 -179.13(12) . . . . ? C7 C10 C15 O1 0.23(18) . . . . ? C7 C10 C15 C14 179.02(11) . . . . ? C8 C7 C10 C11 5.39(18) . . . . ? C8 C7 C10 C15 -175.91(12) . . . . ? C9 C7 C10 C11 -112.44(14) . . . . ? C9 C7 C10 C15 66.26(16) . . . . ? C10 C11 C12 C13 -0.1(2) . . . . ? C10 C11 C12 C22 178.71(12) . . . . ? C11 C10 C15 O1 178.97(12) . . . . ? C11 C10 C15 C14 -2.23(18) . . . . ? C11 C12 C13 C14 -1.97(19) . . . . ? C11 C12 C22 C19 62.56(15) . . . . ? C11 C12 C22 C23 -178.59(12) . . . . ? C11 C12 C22 C24 -59.90(16) . . . . ? C12 C13 C14 C15 1.8(2) . . . . ? C12 C13 C14 C25 -178.29(12) . . . . ? C13 C12 C22 C19 -118.77(14) . . . . ? C13 C12 C22 C23 0.08(18) . . . . ? C13 C12 C22 C24 118.77(14) . . . . ? C13 C14 C15 O1 179.10(12) . . . . ? C13 C14 C15 C10 0.33(18) . . . . ? C13 C14 C25 N2 169.15(13) . . . . ? C15 C10 C11 C12 2.2(2) . . . . ? C15 C14 C25 N2 -11.0(2) . . . . ? C16 C17 C18 C19 0.2(3) . . . . ? C17 C16 C21 C20 -0.6(3) . . . . ? C17 C18 C19 C20 -0.6(2) . . . . ? C17 C18 C19 C22 175.94(14) . . . . ? C18 C19 C20 C21 0.3(3) . . . . ? C18 C19 C22 C12 39.65(18) . . . . ? C18 C19 C22 C23 -81.83(16) . . . . ? C18 C19 C22 C24 159.94(14) . . . . ? C19 C20 C21 C16 0.3(3) . . . . ? C20 C19 C22 C12 -143.99(15) . . . . ? C20 C19 C22 C23 94.53(17) . . . . ? C20 C19 C22 C24 -23.7(2) . . . . ? C21 C16 C17 C18 0.4(3) . . . . ? C22 C12 C13 C14 179.34(12) . . . . ? C22 C19 C20 C21 -176.12(16) . . . . ? C25 N2 C26 C27 -60.40(15) . . . . ? C25 N2 C26 C31 176.50(11) . . . . ? C25 C14 C15 O1 -0.8(2) . . . . ? C25 C14 C15 C10 -179.54(12) . . . . ? C26 N2 C25 C14 -179.69(12) . . . . ? C26 C27 C28 C29 56.98(16) . . . . ? C27 C26 C31 N1 -176.27(10) . . . . ? C27 C26 C31 C30 56.80(14) . . . . ? C27 C28 C29 C30 -55.70(17) . . . . ? C28 C29 C30 C31 55.23(18) . . . . ? C29 C30 C31 N1 -178.60(12) . . . . ? C29 C30 C31 C26 -55.67(16) . . . . ? C31 N1 C40 C41 -178.73(11) . . . . ? C31 C26 C27 C28 -57.67(15) . . . . ? C40 N1 C31 C26 -177.21(11) . . . . ? C40 N1 C31 C30 -52.88(16) . . . . ? C40 C41 C42 C43 176.59(13) . . . . ? C40 C41 C46 C45 -177.32(13) . . . . ? C41 C42 C43 C44 1.0(2) . . . . ? C42 C41 C46 C45 0.8(2) . . . . ? C42 C43 C44 C45 0.3(2) . . . . ? C43 C44 C45 C46 -1.0(2) . . . . ? C44 C45 C46 C41 0.5(2) . . . . ? C46 C41 C42 C43 -1.6(2) . . . . ?