#------------------------------------------------------------------------------ #$Date: 2020-04-23 01:34:09 +0300 (Thu, 23 Apr 2020) $ #$Revision: 251062 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557867.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_1557867 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_name_full 'Chemical Science' _journal_paper_doi 10.1039/D0SC01291B _journal_year 2020 _chemical_formula_moiety 'C45 H60 In N3 O' _chemical_formula_sum 'C45 H60 In N3 O' _chemical_formula_weight 773.78 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 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 119.839(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.3804(16) _cell_length_b 13.9887(12) _cell_length_c 18.328(2) _cell_measurement_reflns_used 9643 _cell_measurement_temperature 100 _cell_measurement_theta_max 30.503 _cell_measurement_theta_min 2.555 _cell_volume 4087.7(7) _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 0.999 _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 '\w and \f 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 0.0461 _diffrn_reflns_av_unetI/netI 0.0362 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -21 _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 56689 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.518 _diffrn_reflns_theta_min 1.937 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.614 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6730 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0473 before and 0.0417 after correction. The Ratio of minimum to maximum transmission is 0.9020. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.257 _exptl_crystal_description block _exptl_crystal_F_000 1632 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 2.117 _refine_diff_density_min -0.996 _refine_diff_density_rms 0.099 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 459 _refine_ls_number_reflns 12413 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.077 _refine_ls_R_factor_all 0.0462 _refine_ls_R_factor_gt 0.0370 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+5.4861P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0755 _refine_ls_wR_factor_ref 0.0792 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10757 _reflns_number_total 12413 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0sc01291b2.cif _cod_data_source_block Complex1c _cod_database_code 1557867 _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. ; _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) 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 pm210_c_a.res in P2(1)/c pm210_c.res created by SHELXL-2017/1 at 13:51:53 on 29-Feb-2020 REM Old TITL pm210_c_a.res in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.069, Rweak 0.003, Alpha 0.029, Orientation as input REM Formula found by SHELXT: C46 In N1 O CELL 0.71073 18.3804 13.9887 18.3278 90 119.839 90 ZERR 4 0.0016 0.0012 0.0023 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H In N O UNIT 180 240 4 12 4 L.S. 6 PLAN 13 TEMP -173.15 CONF BOND $H list 4 MORE -1 fmap 2 acta OMIT 12 9 5 OMIT 1 0 0 OMIT -3 18 2 OMIT -16 12 1 REM REM REM WGHT 0.020800 5.486100 FVAR 0.27578 IN1 3 0.352067 0.315089 0.691853 11.00000 0.01282 0.01205 = 0.01171 0.00132 0.00648 0.00209 O1 5 0.257643 0.353842 0.727866 11.00000 0.01412 0.01105 = 0.01783 0.00029 0.00918 0.00106 N1 4 0.502637 0.318268 0.727139 11.00000 0.01595 0.01941 = 0.01363 0.00234 0.00893 0.00582 AFIX 13 H1 2 0.513370 0.378609 0.704768 11.00000 -1.20000 AFIX 0 N2 4 0.427908 0.413737 0.804142 11.00000 0.01040 0.01582 = 0.01160 0.00207 0.00516 0.00249 N3 4 0.412587 0.172622 0.555592 11.00000 0.04031 0.02842 = 0.04751 -0.00469 0.03253 0.00316 C1 1 0.118432 0.159819 0.826684 11.00000 0.02483 0.02548 = 0.04250 0.01851 0.01543 0.00243 AFIX 43 H1A 2 0.125083 0.107753 0.862775 11.00000 -1.20000 AFIX 0 C2 1 0.090597 0.144371 0.742682 11.00000 0.02366 0.01398 = 0.04786 0.00575 0.01818 0.00013 AFIX 43 H2 2 0.077643 0.081292 0.720667 11.00000 -1.20000 AFIX 0 C3 1 0.081238 0.220737 0.689521 11.00000 0.01894 0.01585 = 0.02984 0.00056 0.01212 -0.00194 AFIX 43 H3 2 0.061868 0.208879 0.631680 11.00000 -1.20000 AFIX 0 C4 1 0.099851 0.313865 0.720002 11.00000 0.01170 0.01362 = 0.01999 0.00301 0.00761 -0.00008 C5 1 0.126946 0.328417 0.805080 11.00000 0.02789 0.02000 = 0.02274 0.00350 0.01291 -0.00234 AFIX 43 H5 2 0.138993 0.391448 0.827294 11.00000 -1.20000 AFIX 0 C6 1 0.136615 0.252084 0.857945 11.00000 0.03601 0.03449 = 0.02571 0.01096 0.01483 -0.00193 AFIX 43 H6 2 0.155811 0.263415 0.915826 11.00000 -1.20000 AFIX 0 C7 1 0.086024 0.400059 0.662664 11.00000 0.01147 0.01318 = 0.01627 0.00195 0.00589 -0.00085 C8 1 0.081933 0.371985 0.579454 11.00000 0.01978 0.02399 = 0.01605 -0.00108 0.00758 -0.00513 AFIX 137 H8A 2 0.079530 0.429888 0.548229 11.00000 -1.50000 H8B 2 0.031708 0.333252 0.545661 11.00000 -1.50000 H8C 2 0.131957 0.334948 0.591519 11.00000 -1.50000 AFIX 0 C9 1 -0.000129 0.442275 0.640006 11.00000 0.01104 0.01822 = 0.02602 0.00399 0.00654 -0.00065 AFIX 137 H9A 2 0.000837 0.463684 0.691394 11.00000 -1.50000 H9B 2 -0.043497 0.393275 0.612271 11.00000 -1.50000 H9C 2 -0.012520 0.496715 0.601942 11.00000 -1.50000 AFIX 0 C10 1 0.156943 0.472446 0.708887 11.00000 0.01045 0.01376 = 0.01339 0.00223 0.00609 -0.00043 C11 1 0.142167 0.566258 0.720536 11.00000 0.01168 0.01448 = 0.01595 0.00346 0.00730 0.00240 AFIX 43 H11 2 0.085596 0.586179 0.698115 11.00000 -1.20000 AFIX 0 C12 1 0.206221 0.634719 0.763905 11.00000 0.01472 0.01098 = 0.01504 0.00217 0.00866 0.00118 C13 1 0.287525 0.604403 0.795766 11.00000 0.01251 0.01229 = 0.01419 0.00072 0.00744 -0.00091 AFIX 43 H13 2 0.332009 0.648015 0.826976 11.00000 -1.20000 AFIX 0 C14 1 0.306950 0.509626 0.783342 11.00000 0.01078 0.01322 = 0.01270 0.00218 0.00658 0.00162 C15 1 0.242135 0.441355 0.739345 11.00000 0.01300 0.01198 = 0.01183 0.00188 0.00714 0.00074 C16 1 0.036761 0.877743 0.533512 11.00000 0.02699 0.01766 = 0.02160 0.00459 0.00389 0.00138 AFIX 43 H16 2 0.006443 0.910440 0.481392 11.00000 -1.20000 AFIX 0 C17 1 0.017440 0.891564 0.596429 11.00000 0.03178 0.02663 = 0.02923 0.00482 0.01008 0.01504 AFIX 43 H17 2 -0.027062 0.933408 0.587189 11.00000 -1.20000 AFIX 0 C18 1 0.062328 0.844978 0.673171 11.00000 0.02837 0.02498 = 0.02483 0.00180 0.01273 0.01231 AFIX 43 H18 2 0.048100 0.855477 0.715764 11.00000 -1.20000 AFIX 0 C19 1 0.127700 0.783272 0.688656 11.00000 0.01391 0.01056 = 0.01842 -0.00001 0.00707 -0.00043 C20 1 0.145947 0.768929 0.624076 11.00000 0.01717 0.02060 = 0.02124 0.00478 0.00995 0.00317 AFIX 43 H20 2 0.189915 0.726526 0.632734 11.00000 -1.20000 AFIX 0 C21 1 0.100910 0.815601 0.547357 11.00000 0.02228 0.02467 = 0.02023 0.00302 0.00937 -0.00150 AFIX 43 H21 2 0.114252 0.804768 0.504179 11.00000 -1.20000 AFIX 0 C22 1 0.181898 0.735889 0.774962 11.00000 0.01427 0.01240 = 0.01614 0.00111 0.00845 0.00104 C23 1 0.259433 0.800034 0.824367 11.00000 0.01856 0.01352 = 0.02001 -0.00166 0.00861 -0.00002 AFIX 137 H23A 2 0.289565 0.806100 0.793028 11.00000 -1.50000 H23B 2 0.296522 0.771382 0.879479 11.00000 -1.50000 H23C 2 0.241550 0.863439 0.832032 11.00000 -1.50000 AFIX 0 C24 1 0.135169 0.729660 0.825101 11.00000 0.02220 0.02051 = 0.02272 0.00107 0.01563 0.00433 AFIX 137 H24A 2 0.168290 0.691673 0.876100 11.00000 -1.50000 H24B 2 0.080477 0.699206 0.790379 11.00000 -1.50000 H24C 2 0.127025 0.794140 0.840705 11.00000 -1.50000 AFIX 0 C25 1 0.394618 0.488826 0.817302 11.00000 0.01125 0.01484 = 0.01114 0.00101 0.00514 0.00041 AFIX 43 H25 2 0.432726 0.535759 0.853771 11.00000 -1.20000 AFIX 0 C26 1 0.520711 0.412258 0.846792 11.00000 0.01017 0.01846 = 0.01237 0.00267 0.00512 0.00318 AFIX 13 H26 2 0.539587 0.469130 0.827522 11.00000 -1.20000 AFIX 0 C27 1 0.562277 0.416426 0.942867 11.00000 0.01426 0.02586 = 0.01230 0.00200 0.00617 0.00324 AFIX 23 H27A 2 0.544422 0.475256 0.959655 11.00000 -1.20000 H27B 2 0.544291 0.360746 0.963335 11.00000 -1.20000 AFIX 0 C28 1 0.657747 0.415839 0.982586 11.00000 0.01409 0.03963 = 0.01419 0.00068 0.00323 0.00352 AFIX 23 H28A 2 0.675942 0.473641 0.964816 11.00000 -1.20000 H28B 2 0.683983 0.417224 1.044624 11.00000 -1.20000 AFIX 0 C29 1 0.686533 0.326821 0.956039 11.00000 0.01659 0.04580 = 0.01833 0.00479 0.00418 0.01360 AFIX 23 H29A 2 0.673248 0.269363 0.978752 11.00000 -1.20000 H29B 2 0.748096 0.329309 0.979970 11.00000 -1.20000 AFIX 0 C30 1 0.643953 0.319032 0.860512 11.00000 0.01392 0.03559 = 0.01871 0.00308 0.00742 0.01006 AFIX 23 H30A 2 0.660784 0.258362 0.845266 11.00000 -1.20000 H30B 2 0.662801 0.372376 0.838433 11.00000 -1.20000 AFIX 0 C31 1 0.548397 0.322073 0.819984 11.00000 0.01369 0.02097 = 0.01329 0.00343 0.00669 0.00644 AFIX 13 H31 2 0.530726 0.265591 0.840869 11.00000 -1.20000 AFIX 0 C32 1 0.358728 0.165703 0.727307 11.00000 0.02151 0.01505 = 0.01906 0.00303 0.01142 0.00432 AFIX 23 H32A 2 0.380781 0.127708 0.696975 11.00000 -1.20000 H32B 2 0.398546 0.159191 0.788325 11.00000 -1.20000 AFIX 0 C33 1 0.273592 0.125210 0.707704 11.00000 0.02816 0.01433 = 0.03368 0.00127 0.02124 0.00016 AFIX 13 H33 2 0.246441 0.172459 0.727601 11.00000 -1.20000 AFIX 0 C34 1 0.282487 0.030744 0.753483 11.00000 0.05355 0.01944 = 0.06237 0.00769 0.04118 0.00029 AFIX 137 H34A 2 0.313388 -0.015160 0.738753 11.00000 -1.50000 H34B 2 0.226685 0.005162 0.736658 11.00000 -1.50000 H34C 2 0.313086 0.041717 0.814363 11.00000 -1.50000 AFIX 0 C35 1 0.216663 0.112209 0.613364 11.00000 0.02821 0.03057 = 0.04275 -0.00860 0.01468 -0.00598 AFIX 137 H35A 2 0.207781 0.174146 0.585169 11.00000 -1.50000 H35B 2 0.162593 0.086173 0.602251 11.00000 -1.50000 H35C 2 0.242965 0.067939 0.591935 11.00000 -1.50000 AFIX 0 C36 1 0.297920 0.393350 0.574066 11.00000 0.01694 0.01732 = 0.01512 0.00335 0.00707 0.00051 AFIX 23 H36A 2 0.324604 0.369997 0.541981 11.00000 -1.20000 H36B 2 0.237668 0.376648 0.541187 11.00000 -1.20000 AFIX 0 C37 1 0.304957 0.502814 0.578489 11.00000 0.01916 0.01675 = 0.02009 0.00452 0.00615 0.00128 AFIX 13 H37 2 0.286828 0.525855 0.618626 11.00000 -1.20000 AFIX 0 C38 1 0.394690 0.536332 0.610553 11.00000 0.02351 0.02183 = 0.02850 0.00527 0.00688 -0.00225 AFIX 137 H38A 2 0.430181 0.515187 0.668827 11.00000 -1.50000 H38B 2 0.395834 0.606265 0.608108 11.00000 -1.50000 H38C 2 0.415777 0.509105 0.575351 11.00000 -1.50000 AFIX 0 C39 1 0.246828 0.546924 0.492600 11.00000 0.03344 0.02596 = 0.02645 0.01102 0.00170 -0.00122 AFIX 137 H39A 2 0.263563 0.525379 0.452198 11.00000 -1.50000 H39B 2 0.250609 0.616768 0.497036 11.00000 -1.50000 H39C 2 0.188963 0.526966 0.473381 11.00000 -1.50000 AFIX 0 C40 1 0.524706 0.235562 0.691632 11.00000 0.02366 0.02506 = 0.02036 0.00108 0.01335 0.01028 AFIX 23 H40A 2 0.513062 0.175393 0.712396 11.00000 -1.20000 H40B 2 0.585298 0.237408 0.710144 11.00000 -1.20000 AFIX 0 C41 1 0.474290 0.238213 0.597012 11.00000 0.02600 0.02676 = 0.01772 0.00007 0.01352 0.01049 C42 1 0.365713 0.177748 0.472170 11.00000 0.03839 0.02754 = 0.04600 -0.00223 0.02682 0.00202 AFIX 43 H42 2 0.323194 0.131304 0.443076 11.00000 -1.20000 AFIX 0 C43 1 0.377523 0.248789 0.427248 11.00000 0.03402 0.03464 = 0.01926 -0.00214 0.01532 0.00579 AFIX 43 H43 2 0.342404 0.252897 0.367968 11.00000 -1.20000 AFIX 0 C44 1 0.441093 0.313836 0.469645 11.00000 0.03964 0.03153 = 0.02466 0.00280 0.01726 0.00006 AFIX 43 H44 2 0.451016 0.362421 0.439424 11.00000 -1.20000 AFIX 0 C45 1 0.490150 0.308629 0.555467 11.00000 0.02746 0.02447 = 0.02008 -0.00331 0.00971 -0.00018 AFIX 43 H45 2 0.534230 0.353157 0.585292 11.00000 -1.20000 AFIX 0 HKLF 4 REM pm210_c_a.res in P2(1)/c REM R1 = 0.0370 for 10757 Fo > 4sig(Fo) and 0.0462 for all 12413 data REM 459 parameters refined using 0 restraints END WGHT 0.0208 5.4890 REM Highest difference peak 2.117, deepest hole -0.996, 1-sigma level 0.099 Q1 1 0.4170 0.3175 0.7512 11.00000 0.05 2.12 Q2 1 0.2876 0.3178 0.6326 11.00000 0.05 1.98 Q3 1 0.3155 0.3639 0.6783 11.00000 0.05 1.21 Q4 1 0.3167 0.2732 0.6722 11.00000 0.05 1.15 Q5 1 0.3884 0.2701 0.7105 11.00000 0.05 1.13 Q6 1 0.3755 0.3639 0.7347 11.00000 0.05 1.08 Q7 1 0.3291 0.3698 0.6498 11.00000 0.05 1.04 Q8 1 0.3905 0.3658 0.7055 11.00000 0.05 0.98 Q9 1 0.3916 0.2011 0.5176 11.00000 0.05 0.94 Q10 1 0.3419 0.2219 0.7122 11.00000 0.05 0.84 Q11 1 0.3728 0.2140 0.6667 11.00000 0.05 0.73 Q12 1 0.3626 0.4157 0.6597 11.00000 0.05 0.67 Q13 1 0.3932 0.2104 0.7696 11.00000 0.05 0.65 ; _shelx_res_checksum 12097 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0.35207(2) 0.31509(2) 0.69185(2) 0.01203(4) Uani 1 1 d . . . . . O1 O 0.25764(8) 0.35384(9) 0.72787(8) 0.0138(2) Uani 1 1 d . . . . . N1 N 0.50264(9) 0.31827(11) 0.72714(9) 0.0156(3) Uani 1 1 d . . . . . H1 H 0.513370 0.378609 0.704768 0.019 Uiso 1 1 calc R U . . . N2 N 0.42791(9) 0.41374(11) 0.80414(9) 0.0127(3) Uani 1 1 d . . . . . N3 N 0.41259(14) 0.17262(14) 0.55559(14) 0.0340(4) Uani 1 1 d . . . . . C1 C 0.11843(14) 0.15982(16) 0.82668(16) 0.0315(5) Uani 1 1 d . . . . . H1A H 0.125083 0.107753 0.862775 0.038 Uiso 1 1 calc R U . . . C2 C 0.09060(13) 0.14437(15) 0.74268(16) 0.0283(5) Uani 1 1 d . . . . . H2 H 0.077643 0.081292 0.720667 0.034 Uiso 1 1 calc R U . . . C3 C 0.08124(12) 0.22074(14) 0.68952(13) 0.0215(4) Uani 1 1 d . . . . . H3 H 0.061868 0.208879 0.631680 0.026 Uiso 1 1 calc R U . . . C4 C 0.09985(11) 0.31387(13) 0.72000(11) 0.0152(3) Uani 1 1 d . . . . . C5 C 0.12695(13) 0.32842(14) 0.80508(13) 0.0234(4) Uani 1 1 d . . . . . H5 H 0.138993 0.391448 0.827294 0.028 Uiso 1 1 calc R U . . . C6 C 0.13661(15) 0.25208(17) 0.85795(14) 0.0323(5) Uani 1 1 d . . . . . H6 H 0.155811 0.263415 0.915826 0.039 Uiso 1 1 calc R U . . . C7 C 0.08602(11) 0.40006(12) 0.66266(11) 0.0141(3) Uani 1 1 d . . . . . C8 C 0.08193(12) 0.37198(15) 0.57945(12) 0.0205(4) Uani 1 1 d . . . . . H8A H 0.079530 0.429888 0.548229 0.031 Uiso 1 1 calc R U . . . H8B H 0.031708 0.333252 0.545661 0.031 Uiso 1 1 calc R U . . . H8C H 0.131957 0.334948 0.591519 0.031 Uiso 1 1 calc R U . . . C9 C -0.00013(11) 0.44228(14) 0.64001(13) 0.0196(4) Uani 1 1 d . . . . . H9A H 0.000837 0.463684 0.691394 0.029 Uiso 1 1 calc R U . . . H9B H -0.043497 0.393275 0.612271 0.029 Uiso 1 1 calc R U . . . H9C H -0.012520 0.496715 0.601942 0.029 Uiso 1 1 calc R U . . . C10 C 0.15694(10) 0.47245(12) 0.70889(10) 0.0125(3) Uani 1 1 d . . . . . C11 C 0.14217(11) 0.56626(12) 0.72054(11) 0.0138(3) Uani 1 1 d . . . . . H11 H 0.085596 0.586179 0.698115 0.017 Uiso 1 1 calc R U . . . C12 C 0.20622(11) 0.63472(12) 0.76391(11) 0.0130(3) Uani 1 1 d . . . . . C13 C 0.28753(10) 0.60440(12) 0.79577(10) 0.0126(3) Uani 1 1 d . . . . . H13 H 0.332009 0.648015 0.826976 0.015 Uiso 1 1 calc R U . . . C14 C 0.30695(10) 0.50963(12) 0.78334(10) 0.0119(3) Uani 1 1 d . . . . . C15 C 0.24213(10) 0.44135(12) 0.73935(10) 0.0118(3) Uani 1 1 d . . . . . C16 C 0.03676(13) 0.87774(14) 0.53351(13) 0.0257(4) Uani 1 1 d . . . . . H16 H 0.006443 0.910440 0.481392 0.031 Uiso 1 1 calc R U . . . C17 C 0.01744(15) 0.89156(16) 0.59643(14) 0.0315(5) Uani 1 1 d . . . . . H17 H -0.027062 0.933408 0.587189 0.038 Uiso 1 1 calc R U . . . C18 C 0.06233(14) 0.84498(15) 0.67317(13) 0.0263(4) Uani 1 1 d . . . . . H18 H 0.048100 0.855477 0.715764 0.032 Uiso 1 1 calc R U . . . C19 C 0.12770(11) 0.78327(12) 0.68866(11) 0.0147(3) Uani 1 1 d . . . . . C20 C 0.14595(12) 0.76893(14) 0.62408(12) 0.0195(4) Uani 1 1 d . . . . . H20 H 0.189915 0.726526 0.632734 0.023 Uiso 1 1 calc R U . . . C21 C 0.10091(13) 0.81560(15) 0.54736(13) 0.0229(4) Uani 1 1 d . . . . . H21 H 0.114252 0.804768 0.504179 0.028 Uiso 1 1 calc R U . . . C22 C 0.18190(11) 0.73589(12) 0.77496(11) 0.0139(3) Uani 1 1 d . . . . . C23 C 0.25943(12) 0.80003(13) 0.82437(12) 0.0178(3) Uani 1 1 d . . . . . H23A H 0.289565 0.806100 0.793028 0.027 Uiso 1 1 calc R U . . . H23B H 0.296522 0.771382 0.879479 0.027 Uiso 1 1 calc R U . . . H23C H 0.241550 0.863439 0.832032 0.027 Uiso 1 1 calc R U . . . C24 C 0.13517(12) 0.72966(14) 0.82510(12) 0.0198(4) Uani 1 1 d . . . . . H24A H 0.168290 0.691673 0.876100 0.030 Uiso 1 1 calc R U . . . H24B H 0.080477 0.699206 0.790379 0.030 Uiso 1 1 calc R U . . . H24C H 0.127025 0.794140 0.840705 0.030 Uiso 1 1 calc R U . . . C25 C 0.39462(10) 0.48883(12) 0.81730(10) 0.0126(3) Uani 1 1 d . . . . . H25 H 0.432726 0.535759 0.853771 0.015 Uiso 1 1 calc R U . . . C26 C 0.52071(10) 0.41226(13) 0.84679(10) 0.0139(3) Uani 1 1 d . . . . . H26 H 0.539587 0.469130 0.827522 0.017 Uiso 1 1 calc R U . . . C27 C 0.56228(11) 0.41643(14) 0.94287(11) 0.0177(3) Uani 1 1 d . . . . . H27A H 0.544422 0.475256 0.959655 0.021 Uiso 1 1 calc R U . . . H27B H 0.544291 0.360746 0.963335 0.021 Uiso 1 1 calc R U . . . C28 C 0.65775(12) 0.41584(17) 0.98259(12) 0.0243(4) Uani 1 1 d . . . . . H28A H 0.675942 0.473641 0.964816 0.029 Uiso 1 1 calc R U . . . H28B H 0.683983 0.417224 1.044624 0.029 Uiso 1 1 calc R U . . . C29 C 0.68653(13) 0.32682(18) 0.95604(13) 0.0289(5) Uani 1 1 d . . . . . H29A H 0.673248 0.269363 0.978752 0.035 Uiso 1 1 calc R U . . . H29B H 0.748096 0.329309 0.979970 0.035 Uiso 1 1 calc R U . . . C30 C 0.64395(12) 0.31903(16) 0.86051(12) 0.0230(4) Uani 1 1 d . . . . . H30A H 0.660784 0.258362 0.845266 0.028 Uiso 1 1 calc R U . . . H30B H 0.662801 0.372376 0.838433 0.028 Uiso 1 1 calc R U . . . C31 C 0.54840(11) 0.32207(13) 0.81998(11) 0.0160(3) Uani 1 1 d . . . . . H31 H 0.530726 0.265591 0.840869 0.019 Uiso 1 1 calc R U . . . C32 C 0.35873(12) 0.16570(13) 0.72731(12) 0.0180(3) Uani 1 1 d . . . . . H32A H 0.380781 0.127708 0.696975 0.022 Uiso 1 1 calc R U . . . H32B H 0.398546 0.159191 0.788325 0.022 Uiso 1 1 calc R U . . . C33 C 0.27359(13) 0.12521(14) 0.70770(14) 0.0228(4) Uani 1 1 d . . . . . H33 H 0.246441 0.172459 0.727601 0.027 Uiso 1 1 calc R U . . . C34 C 0.28249(18) 0.03074(16) 0.75348(19) 0.0397(6) Uani 1 1 d . . . . . H34A H 0.313388 -0.015160 0.738753 0.060 Uiso 1 1 calc R U . . . H34B H 0.226685 0.005162 0.736658 0.060 Uiso 1 1 calc R U . . . H34C H 0.313086 0.041717 0.814363 0.060 Uiso 1 1 calc R U . . . C35 C 0.21666(15) 0.11221(18) 0.61336(16) 0.0352(5) Uani 1 1 d . . . . . H35A H 0.207781 0.174146 0.585169 0.053 Uiso 1 1 calc R U . . . H35B H 0.162593 0.086173 0.602251 0.053 Uiso 1 1 calc R U . . . H35C H 0.242965 0.067939 0.591935 0.053 Uiso 1 1 calc R U . . . C36 C 0.29792(12) 0.39335(13) 0.57407(11) 0.0169(3) Uani 1 1 d . . . . . H36A H 0.324604 0.369997 0.541981 0.020 Uiso 1 1 calc R U . . . H36B H 0.237668 0.376648 0.541187 0.020 Uiso 1 1 calc R U . . . C37 C 0.30496(12) 0.50281(14) 0.57849(12) 0.0203(4) Uani 1 1 d . . . . . H37 H 0.286828 0.525855 0.618626 0.024 Uiso 1 1 calc R U . . . C38 C 0.39469(13) 0.53633(15) 0.61055(14) 0.0273(4) Uani 1 1 d . . . . . H38A H 0.430181 0.515187 0.668827 0.041 Uiso 1 1 calc R U . . . H38B H 0.395834 0.606265 0.608108 0.041 Uiso 1 1 calc R U . . . H38C H 0.415777 0.509105 0.575351 0.041 Uiso 1 1 calc R U . . . C39 C 0.24683(15) 0.54692(17) 0.49260(14) 0.0344(5) Uani 1 1 d . . . . . H39A H 0.263563 0.525379 0.452198 0.052 Uiso 1 1 calc R U . . . H39B H 0.250609 0.616768 0.497036 0.052 Uiso 1 1 calc R U . . . H39C H 0.188963 0.526966 0.473381 0.052 Uiso 1 1 calc R U . . . C40 C 0.52471(13) 0.23556(15) 0.69163(12) 0.0220(4) Uani 1 1 d . . . . . H40A H 0.513062 0.175393 0.712396 0.026 Uiso 1 1 calc R U . . . H40B H 0.585298 0.237408 0.710144 0.026 Uiso 1 1 calc R U . . . C41 C 0.47429(13) 0.23821(15) 0.59701(12) 0.0223(4) Uani 1 1 d . . . . . C42 C 0.36571(16) 0.17775(17) 0.47217(17) 0.0347(5) Uani 1 1 d . . . . . H42 H 0.323194 0.131304 0.443076 0.042 Uiso 1 1 calc R U . . . C43 C 0.37752(14) 0.24879(17) 0.42725(13) 0.0284(4) Uani 1 1 d . . . . . H43 H 0.342404 0.252897 0.367968 0.034 Uiso 1 1 calc R U . . . C44 C 0.44109(16) 0.31384(17) 0.46964(14) 0.0314(5) Uani 1 1 d . . . . . H44 H 0.451016 0.362421 0.439424 0.038 Uiso 1 1 calc R U . . . C45 C 0.49015(14) 0.30863(15) 0.55547(13) 0.0249(4) Uani 1 1 d . . . . . H45 H 0.534230 0.353157 0.585292 0.030 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 0.01282(6) 0.01205(6) 0.01171(6) 0.00132(4) 0.00648(4) 0.00209(4) O1 0.0141(6) 0.0111(5) 0.0178(6) 0.0003(5) 0.0092(5) 0.0011(5) N1 0.0160(7) 0.0194(7) 0.0136(6) 0.0023(6) 0.0089(6) 0.0058(6) N2 0.0104(6) 0.0158(7) 0.0116(6) 0.0021(5) 0.0052(5) 0.0025(5) N3 0.0403(11) 0.0284(10) 0.0475(12) -0.0047(9) 0.0325(10) 0.0032(8) C1 0.0248(10) 0.0255(10) 0.0425(13) 0.0185(10) 0.0154(10) 0.0024(8) C2 0.0237(10) 0.0140(9) 0.0479(13) 0.0058(9) 0.0182(10) 0.0001(8) C3 0.0189(9) 0.0158(8) 0.0298(10) 0.0006(8) 0.0121(8) -0.0019(7) C4 0.0117(7) 0.0136(7) 0.0200(8) 0.0030(7) 0.0076(6) -0.0001(6) C5 0.0279(10) 0.0200(9) 0.0227(9) 0.0035(7) 0.0129(8) -0.0023(8) C6 0.0360(12) 0.0345(12) 0.0257(10) 0.0110(9) 0.0148(10) -0.0019(10) C7 0.0115(7) 0.0132(7) 0.0163(7) 0.0019(6) 0.0059(6) -0.0008(6) C8 0.0198(9) 0.0240(9) 0.0161(8) -0.0011(7) 0.0076(7) -0.0051(7) C9 0.0110(8) 0.0182(8) 0.0260(9) 0.0040(7) 0.0065(7) -0.0007(7) C10 0.0104(7) 0.0138(7) 0.0134(7) 0.0022(6) 0.0061(6) -0.0004(6) C11 0.0117(7) 0.0145(8) 0.0159(7) 0.0035(6) 0.0073(6) 0.0024(6) C12 0.0147(8) 0.0110(7) 0.0150(7) 0.0022(6) 0.0087(6) 0.0012(6) C13 0.0125(7) 0.0123(7) 0.0142(7) 0.0007(6) 0.0074(6) -0.0009(6) C14 0.0108(7) 0.0132(7) 0.0127(7) 0.0022(6) 0.0066(6) 0.0016(6) C15 0.0130(7) 0.0120(7) 0.0118(7) 0.0019(6) 0.0071(6) 0.0007(6) C16 0.0270(10) 0.0177(9) 0.0216(9) 0.0046(7) 0.0039(8) 0.0014(8) C17 0.0318(11) 0.0266(11) 0.0292(11) 0.0048(9) 0.0101(9) 0.0150(9) C18 0.0284(10) 0.0250(10) 0.0248(10) 0.0018(8) 0.0127(9) 0.0123(9) C19 0.0139(8) 0.0106(7) 0.0184(8) 0.0000(6) 0.0071(7) -0.0004(6) C20 0.0172(8) 0.0206(9) 0.0212(9) 0.0048(7) 0.0099(7) 0.0032(7) C21 0.0223(9) 0.0247(9) 0.0202(9) 0.0030(8) 0.0094(8) -0.0015(8) C22 0.0143(8) 0.0124(7) 0.0161(7) 0.0011(6) 0.0085(6) 0.0010(6) C23 0.0186(8) 0.0135(8) 0.0200(8) -0.0017(6) 0.0086(7) 0.0000(7) C24 0.0222(9) 0.0205(9) 0.0227(9) 0.0011(7) 0.0156(8) 0.0043(7) C25 0.0113(7) 0.0148(7) 0.0111(7) 0.0010(6) 0.0051(6) 0.0004(6) C26 0.0102(7) 0.0185(8) 0.0124(7) 0.0027(6) 0.0051(6) 0.0032(6) C27 0.0143(8) 0.0259(9) 0.0123(7) 0.0020(7) 0.0062(6) 0.0032(7) C28 0.0141(8) 0.0396(12) 0.0142(8) 0.0007(8) 0.0032(7) 0.0035(8) C29 0.0166(9) 0.0458(13) 0.0183(9) 0.0048(9) 0.0042(7) 0.0136(9) C30 0.0139(8) 0.0356(11) 0.0187(8) 0.0031(8) 0.0074(7) 0.0101(8) C31 0.0137(8) 0.0210(8) 0.0133(7) 0.0034(6) 0.0067(6) 0.0064(7) C32 0.0215(9) 0.0151(8) 0.0191(8) 0.0030(6) 0.0114(7) 0.0043(7) C33 0.0282(10) 0.0143(8) 0.0337(10) 0.0013(8) 0.0212(9) 0.0002(7) C34 0.0535(16) 0.0194(10) 0.0624(17) 0.0077(11) 0.0412(15) 0.0003(10) C35 0.0282(11) 0.0306(12) 0.0428(13) -0.0086(10) 0.0147(10) -0.0060(10) C36 0.0169(8) 0.0173(8) 0.0151(8) 0.0033(6) 0.0071(7) 0.0005(7) C37 0.0192(9) 0.0168(8) 0.0201(8) 0.0045(7) 0.0062(7) 0.0013(7) C38 0.0235(10) 0.0218(10) 0.0285(10) 0.0053(8) 0.0069(8) -0.0023(8) C39 0.0334(12) 0.0260(11) 0.0265(10) 0.0110(9) 0.0017(9) -0.0012(9) C40 0.0237(9) 0.0251(10) 0.0204(9) 0.0011(7) 0.0134(8) 0.0103(8) C41 0.0260(10) 0.0268(10) 0.0177(8) 0.0001(7) 0.0135(8) 0.0105(8) C42 0.0384(13) 0.0275(11) 0.0460(14) -0.0022(10) 0.0268(12) 0.0020(10) C43 0.0340(11) 0.0346(11) 0.0193(9) -0.0021(8) 0.0153(9) 0.0058(10) C44 0.0396(12) 0.0315(11) 0.0247(10) 0.0028(9) 0.0173(10) 0.0001(10) C45 0.0275(10) 0.0245(10) 0.0201(9) -0.0033(8) 0.0097(8) -0.0002(8) 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 148.01(5) . . ? O1 In1 N2 78.51(5) . . ? N2 In1 N1 69.95(5) . . ? C32 In1 O1 94.72(6) . . ? C32 In1 N1 92.82(6) . . ? C32 In1 N2 113.12(6) . . ? C36 In1 O1 97.69(6) . . ? C36 In1 N1 98.54(6) . . ? C36 In1 N2 111.30(6) . . ? C36 In1 C32 135.39(7) . . ? C15 O1 In1 123.26(10) . . ? In1 N1 H1 109.1 . . ? C31 N1 In1 102.73(10) . . ? C31 N1 H1 109.1 . . ? C31 N1 C40 114.29(14) . . ? C40 N1 In1 112.41(12) . . ? C40 N1 H1 109.1 . . ? C25 N2 In1 121.56(11) . . ? C25 N2 C26 116.04(15) . . ? C26 N2 In1 119.53(11) . . ? C42 N3 C41 119.2(2) . . ? C2 C1 H1A 120.4 . . ? C2 C1 C6 119.2(2) . . ? C6 C1 H1A 120.4 . . ? C1 C2 H2 119.7 . . ? C1 C2 C3 120.5(2) . . ? C3 C2 H2 119.7 . . ? C2 C3 H3 119.5 . . ? C4 C3 C2 121.0(2) . . ? C4 C3 H3 119.5 . . ? C3 C4 C5 117.70(17) . . ? C3 C4 C7 122.45(17) . . ? C5 C4 C7 119.72(16) . . ? C4 C5 H5 119.4 . . ? C6 C5 C4 121.1(2) . . ? C6 C5 H5 119.4 . . ? C1 C6 C5 120.4(2) . . ? C1 C6 H6 119.8 . . ? C5 C6 H6 119.8 . . ? C4 C7 C8 112.80(15) . . ? C4 C7 C9 106.46(14) . . ? C8 C7 C9 107.07(15) . . ? C10 C7 C4 109.59(14) . . ? C10 C7 C8 108.98(14) . . ? C10 C7 C9 111.94(15) . . ? 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 122.44(15) . . ? C11 C10 C15 119.12(15) . . ? C15 C10 C7 118.42(15) . . ? C10 C11 H11 118.0 . . ? C10 C11 C12 123.94(16) . . ? C12 C11 H11 118.0 . . ? C11 C12 C22 118.99(15) . . ? C13 C12 C11 117.06(15) . . ? C13 C12 C22 123.92(15) . . ? C12 C13 H13 119.1 . . ? C12 C13 C14 121.82(16) . . ? C14 C13 H13 119.1 . . ? C13 C14 C15 120.72(15) . . ? C13 C14 C25 115.85(15) . . ? C15 C14 C25 123.43(15) . . ? O1 C15 C10 120.34(15) . . ? O1 C15 C14 122.37(15) . . ? C14 C15 C10 117.27(15) . . ? C17 C16 H16 120.5 . . ? C17 C16 C21 119.05(19) . . ? C21 C16 H16 120.5 . . ? C16 C17 H17 119.6 . . ? C16 C17 C18 120.7(2) . . ? C18 C17 H17 119.6 . . ? C17 C18 H18 119.5 . . ? C17 C18 C19 121.1(2) . . ? C19 C18 H18 119.5 . . ? C18 C19 C20 117.67(17) . . ? C18 C19 C22 121.98(17) . . ? C20 C19 C22 120.27(16) . . ? C19 C20 H20 119.4 . . ? C21 C20 C19 121.13(18) . . ? C21 C20 H20 119.4 . . ? C16 C21 C20 120.35(19) . . ? C16 C21 H21 119.8 . . ? C20 C21 H21 119.8 . . ? C12 C22 C19 110.20(14) . . ? C12 C22 C23 111.81(14) . . ? C12 C22 C24 108.26(14) . . ? C19 C22 C23 106.85(14) . . ? C19 C22 C24 111.69(15) . . ? C23 C22 C24 108.03(15) . . ? 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 127.85(16) . . ? N2 C25 H25 116.1 . . ? C14 C25 H25 116.1 . . ? N2 C26 H26 108.3 . . ? N2 C26 C27 112.99(14) . . ? N2 C26 C31 108.77(14) . . ? C27 C26 H26 108.3 . . ? C31 C26 H26 108.3 . . ? C31 C26 C27 110.18(14) . . ? C26 C27 H27A 109.6 . . ? C26 C27 H27B 109.6 . . ? H27A C27 H27B 108.1 . . ? C28 C27 C26 110.16(15) . . ? C28 C27 H27A 109.6 . . ? C28 C27 H27B 109.6 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 108.1 . . ? C29 C28 C27 110.54(17) . . ? C29 C28 H28A 109.5 . . ? C29 C28 H28B 109.5 . . ? C28 C29 H29A 109.4 . . ? C28 C29 H29B 109.4 . . ? C28 C29 C30 111.31(17) . . ? H29A C29 H29B 108.0 . . ? C30 C29 H29A 109.4 . . ? C30 C29 H29B 109.4 . . ? C29 C30 H30A 109.3 . . ? C29 C30 H30B 109.3 . . ? C29 C30 C31 111.40(16) . . ? H30A C30 H30B 108.0 . . ? C31 C30 H30A 109.3 . . ? C31 C30 H30B 109.3 . . ? N1 C31 C26 108.06(14) . . ? N1 C31 C30 114.61(15) . . ? N1 C31 H31 107.8 . . ? C26 C31 H31 107.8 . . ? C30 C31 C26 110.61(16) . . ? C30 C31 H31 107.8 . . ? In1 C32 H32A 109.0 . . ? In1 C32 H32B 109.0 . . ? H32A C32 H32B 107.8 . . ? C33 C32 In1 112.77(12) . . ? C33 C32 H32A 109.0 . . ? C33 C32 H32B 109.0 . . ? C32 C33 H33 107.9 . . ? C32 C33 C34 111.93(18) . . ? C34 C33 H33 107.9 . . ? C35 C33 C32 110.84(17) . . ? C35 C33 H33 107.9 . . ? C35 C33 C34 110.20(19) . . ? 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 107.9 . . ? In1 C36 H36B 107.9 . . ? H36A C36 H36B 107.2 . . ? C37 C36 In1 117.75(13) . . ? C37 C36 H36A 107.9 . . ? C37 C36 H36B 107.9 . . ? C36 C37 H37 108.1 . . ? C38 C37 C36 111.96(16) . . ? C38 C37 H37 108.1 . . ? C38 C37 C39 109.97(17) . . ? C39 C37 C36 110.59(17) . . ? C39 C37 H37 108.1 . . ? 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 109.7 . . ? N1 C40 H40B 109.7 . . ? N1 C40 C41 109.93(15) . . ? H40A C40 H40B 108.2 . . ? C41 C40 H40A 109.7 . . ? C41 C40 H40B 109.7 . . ? N3 C41 C40 119.39(19) . . ? N3 C41 C45 121.81(19) . . ? C45 C41 C40 118.76(19) . . ? N3 C42 H42 119.3 . . ? N3 C42 C43 121.4(2) . . ? C43 C42 H42 119.3 . . ? C42 C43 H43 120.6 . . ? C42 C43 C44 118.8(2) . . ? C44 C43 H43 120.6 . . ? C43 C44 H44 120.0 . . ? C45 C44 C43 120.1(2) . . ? C45 C44 H44 120.0 . . ? C41 C45 C44 118.6(2) . . ? C41 C45 H45 120.7 . . ? C44 C45 H45 120.7 . . ? 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 2.2094(12) . ? In1 N1 2.5097(15) . ? In1 N2 2.2865(15) . ? In1 C32 2.1737(18) . ? In1 C36 2.1706(17) . ? O1 C15 1.298(2) . ? N1 H1 1.0000 . ? N1 C31 1.477(2) . ? N1 C40 1.480(2) . ? N2 C25 1.297(2) . ? N2 C26 1.481(2) . ? N3 C41 1.359(3) . ? N3 C42 1.332(3) . ? C1 H1A 0.9500 . ? C1 C2 1.377(4) . ? C1 C6 1.384(3) . ? C2 H2 0.9500 . ? C2 C3 1.398(3) . ? C3 H3 0.9500 . ? C3 C4 1.391(3) . ? C4 C5 1.396(3) . ? C4 C7 1.535(2) . ? C5 H5 0.9500 . ? C5 C6 1.393(3) . ? C6 H6 0.9500 . ? C7 C8 1.540(3) . ? C7 C9 1.541(2) . ? C7 C10 1.531(2) . ? 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 1.378(2) . ? C10 C15 1.443(2) . ? C11 H11 0.9500 . ? C11 C12 1.416(2) . ? C12 C13 1.373(2) . ? C12 C22 1.528(2) . ? C13 H13 0.9500 . ? C13 C14 1.421(2) . ? C14 C15 1.423(2) . ? C14 C25 1.439(2) . ? C16 H16 0.9500 . ? C16 C17 1.379(3) . ? C16 C21 1.383(3) . ? C17 H17 0.9500 . ? C17 C18 1.389(3) . ? C18 H18 0.9500 . ? C18 C19 1.389(3) . ? C19 C20 1.396(3) . ? C19 C22 1.538(2) . ? C20 H20 0.9500 . ? C20 C21 1.389(3) . ? C21 H21 0.9500 . ? C22 C23 1.540(2) . ? C22 C24 1.541(2) . ? 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 1.533(2) . ? C26 C31 1.530(2) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C27 C28 1.529(3) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C28 C29 1.524(3) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C29 C30 1.525(3) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C30 C31 1.530(3) . ? C31 H31 1.0000 . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C32 C33 1.529(3) . ? C33 H33 1.0000 . ? C33 C34 1.530(3) . ? C33 C35 1.522(3) . ? 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 1.535(3) . ? C37 H37 1.0000 . ? C37 C38 1.523(3) . ? C37 C39 1.525(3) . ? 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 1.506(3) . ? C41 C45 1.362(3) . ? C42 H42 0.9500 . ? C42 C43 1.375(3) . ? C43 H43 0.9500 . ? C43 C44 1.376(3) . ? C44 H44 0.9500 . ? C44 C45 1.372(3) . ? C45 H45 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 138.89(13) . . . . ? In1 O1 C15 C14 -42.5(2) . . . . ? In1 N1 C31 C26 -59.46(14) . . . . ? In1 N1 C31 C30 176.72(14) . . . . ? In1 N1 C40 C41 63.03(18) . . . . ? In1 N2 C25 C14 18.4(2) . . . . ? In1 N2 C26 C27 -138.15(13) . . . . ? In1 N2 C26 C31 -15.47(17) . . . . ? In1 C32 C33 C34 -164.58(15) . . . . ? In1 C32 C33 C35 71.95(19) . . . . ? In1 C36 C37 C38 70.4(2) . . . . ? In1 C36 C37 C39 -166.57(15) . . . . ? N1 C40 C41 N3 -109.3(2) . . . . ? N1 C40 C41 C45 68.5(2) . . . . ? N2 C26 C27 C28 -179.33(16) . . . . ? N2 C26 C31 N1 52.07(18) . . . . ? N2 C26 C31 C30 178.27(14) . . . . ? N3 C41 C45 C44 1.2(3) . . . . ? N3 C42 C43 C44 2.2(3) . . . . ? C1 C2 C3 C4 0.1(3) . . . . ? C2 C1 C6 C5 -0.1(4) . . . . ? C2 C3 C4 C5 -0.9(3) . . . . ? C2 C3 C4 C7 -176.76(17) . . . . ? C3 C4 C5 C6 1.3(3) . . . . ? C3 C4 C7 C8 -21.2(2) . . . . ? C3 C4 C7 C9 96.0(2) . . . . ? C3 C4 C7 C10 -142.79(17) . . . . ? C4 C5 C6 C1 -0.8(3) . . . . ? C4 C7 C10 C11 -123.62(17) . . . . ? C4 C7 C10 C15 58.0(2) . . . . ? C5 C4 C7 C8 163.07(17) . . . . ? C5 C4 C7 C9 -79.8(2) . . . . ? C5 C4 C7 C10 41.5(2) . . . . ? C6 C1 C2 C3 0.4(3) . . . . ? C7 C4 C5 C6 177.22(19) . . . . ? C7 C10 C11 C12 179.12(16) . . . . ? C7 C10 C15 O1 -0.3(2) . . . . ? C7 C10 C15 C14 -178.96(14) . . . . ? C8 C7 C10 C11 112.51(18) . . . . ? C8 C7 C10 C15 -65.89(19) . . . . ? C9 C7 C10 C11 -5.7(2) . . . . ? C9 C7 C10 C15 175.86(15) . . . . ? C10 C11 C12 C13 0.0(3) . . . . ? C10 C11 C12 C22 -178.17(16) . . . . ? C11 C10 C15 O1 -178.78(15) . . . . ? C11 C10 C15 C14 2.6(2) . . . . ? C11 C12 C13 C14 2.3(2) . . . . ? C11 C12 C22 C19 -62.00(19) . . . . ? C11 C12 C22 C23 179.32(15) . . . . ? C11 C12 C22 C24 60.4(2) . . . . ? C12 C13 C14 C15 -2.1(2) . . . . ? C12 C13 C14 C25 177.58(16) . . . . ? C13 C12 C22 C19 119.94(18) . . . . ? C13 C12 C22 C23 1.3(2) . . . . ? C13 C12 C22 C24 -117.64(18) . . . . ? C13 C14 C15 O1 -179.02(15) . . . . ? C13 C14 C15 C10 -0.4(2) . . . . ? C13 C14 C25 N2 -168.93(16) . . . . ? C15 C10 C11 C12 -2.5(3) . . . . ? C15 C14 C25 N2 10.7(3) . . . . ? C16 C17 C18 C19 -0.1(4) . . . . ? C17 C16 C21 C20 -0.9(3) . . . . ? C17 C18 C19 C20 -0.7(3) . . . . ? C17 C18 C19 C22 176.0(2) . . . . ? C18 C19 C20 C21 0.7(3) . . . . ? C18 C19 C22 C12 144.25(18) . . . . ? C18 C19 C22 C23 -94.1(2) . . . . ? C18 C19 C22 C24 23.9(2) . . . . ? C19 C20 C21 C16 0.1(3) . . . . ? C20 C19 C22 C12 -39.1(2) . . . . ? C20 C19 C22 C23 82.6(2) . . . . ? C20 C19 C22 C24 -159.45(17) . . . . ? C21 C16 C17 C18 0.9(3) . . . . ? C22 C12 C13 C14 -179.61(15) . . . . ? C22 C19 C20 C21 -176.11(17) . . . . ? C25 N2 C26 C27 60.7(2) . . . . ? C25 N2 C26 C31 -176.58(14) . . . . ? C25 C14 C15 O1 1.3(3) . . . . ? C25 C14 C15 C10 179.93(15) . . . . ? C26 N2 C25 C14 179.11(16) . . . . ? C26 C27 C28 C29 -58.1(2) . . . . ? C27 C26 C31 N1 176.44(14) . . . . ? C27 C26 C31 C30 -57.36(19) . . . . ? C27 C28 C29 C30 56.2(2) . . . . ? C28 C29 C30 C31 -55.0(2) . . . . ? C29 C30 C31 N1 177.97(17) . . . . ? C29 C30 C31 C26 55.5(2) . . . . ? C31 N1 C40 C41 179.62(16) . . . . ? C31 C26 C27 C28 58.8(2) . . . . ? C40 N1 C31 C26 178.48(15) . . . . ? C40 N1 C31 C30 54.7(2) . . . . ? C40 C41 C45 C44 -176.55(19) . . . . ? C41 N3 C42 C43 -1.0(3) . . . . ? C42 N3 C41 C40 177.09(19) . . . . ? C42 N3 C41 C45 -0.7(3) . . . . ? C42 C43 C44 C45 -1.6(3) . . . . ? C43 C44 C45 C41 -0.1(3) . . . . ?