#------------------------------------------------------------------------------ #$Date: 2020-10-06 10:15:51 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257337 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557864.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_1557864 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_page_last 6491 _journal_paper_doi 10.1039/D0SC01291B _journal_volume 11 _journal_year 2020 _chemical_formula_moiety 'C44 H59 In N2 O S' _chemical_formula_sum 'C44 H59 In N2 O S' _chemical_formula_weight 778.81 _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 _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 118.8140(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.3672(15) _cell_length_b 14.0583(12) _cell_length_c 17.9736(14) _cell_measurement_reflns_used 9510 _cell_measurement_temperature 100 _cell_measurement_theta_max 27.89 _cell_measurement_theta_min 2.64 _cell_volume 4066.4(6) _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_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.974 _diffrn_measured_fraction_theta_max 0.945 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _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 0.0787 _diffrn_reflns_av_unetI/netI 0.0556 _diffrn_reflns_Laue_measured_fraction_full 0.974 _diffrn_reflns_Laue_measured_fraction_max 0.945 _diffrn_reflns_number 9204 _diffrn_reflns_point_group_measured_fraction_full 0.974 _diffrn_reflns_point_group_measured_fraction_max 0.945 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.917 _diffrn_reflns_theta_min 1.265 _diffrn_source_current 30.0 _diffrn_source_power 1.35 _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 45.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.667 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.3987 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; TWINABS-2012/1 (Bruker,2012) was used for absorption correction. Final HKLF 4 output contains 136415 reflections, Rint = 0.0875 (66643 with I > 3sig(I), Rint = 0.0768) ; _exptl_crystal_colour 'clear yellowish yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier yellowish _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.272 _exptl_crystal_description block _exptl_crystal_F_000 1640 _exptl_crystal_size_max 0.028 _exptl_crystal_size_mid 0.015 _exptl_crystal_size_min 0.005 _refine_diff_density_max 1.792 _refine_diff_density_min -1.446 _refine_diff_density_rms 0.127 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 450 _refine_ls_number_reflns 9204 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.067 _refine_ls_R_factor_all 0.0773 _refine_ls_R_factor_gt 0.0550 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0762P)^2^+5.9649P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1340 _refine_ls_wR_factor_ref 0.1437 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7078 _reflns_number_total 9204 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0sc01291b2.cif _cod_data_source_block Complex1a _cod_depositor_comments ;Adding full bibliography for 1557864--1557868.cif. Adding full bibliography for 1557864--1557868.cif. ; _cod_database_code 1557864 _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 0.997 _shelx_estimated_absorpt_t_min 0.982 _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) 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 pm204_a.res in P2(1)/c pm204(1).res created by SHELXL-2017/1 at 13:57:30 on 29-Feb-2020 REM Old TITL pm204 in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.100, Rweak 0.004, Alpha 0.064, Orientation as input REM Formula found by SHELXT: C36 In N2 O S CELL 0.71073 18.3672 14.0583 17.9736 90 118.814 90 ZERR 4 0.0015 0.0012 0.0014 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H In N O S UNIT 176 236 4 8 4 4 L.S. 6 0 0 PLAN 13 SIZE 0.005 0.015 0.028 TEMP -173.15 CONF BOND $H list 4 fmap 2 53 acta MORE -1 REM REM REM WGHT 0.076200 5.964900 FVAR 0.29196 IN1 3 0.651066 0.680914 0.312745 11.00000 0.01842 0.01240 = 0.01537 0.00198 0.00934 0.00250 S1 6 0.607636 0.812177 0.478892 11.00000 0.03541 0.03026 = 0.03048 -0.00348 0.01713 0.00062 O1 5 0.743489 0.644256 0.272317 11.00000 0.02250 0.01104 = 0.02347 0.00025 0.01400 0.00138 N1 4 0.501267 0.680948 0.277835 11.00000 0.02171 0.01777 = 0.01533 0.00036 0.01077 0.00418 AFIX 13 H1 2 0.489597 0.620679 0.299731 11.00000 -1.20000 AFIX 0 N2 4 0.574424 0.584820 0.198108 11.00000 0.01817 0.01509 = 0.01630 0.00161 0.00963 0.00135 C1 1 0.878788 0.838122 0.169248 11.00000 0.02768 0.02560 = 0.04053 0.01615 0.01643 0.00230 AFIX 43 H1A 2 0.872100 0.890205 0.132813 11.00000 -1.20000 AFIX 0 C2 1 0.856242 0.747531 0.136629 11.00000 0.04430 0.03165 = 0.02455 0.00708 0.01778 -0.00347 AFIX 43 H2 2 0.833224 0.737299 0.077283 11.00000 -1.20000 AFIX 0 C3 1 0.866993 0.671147 0.190053 11.00000 0.03051 0.01943 = 0.02673 0.00084 0.01543 -0.00161 AFIX 43 H3 2 0.852201 0.608990 0.166810 11.00000 -1.20000 AFIX 0 C4 1 0.899141 0.684212 0.277234 11.00000 0.01314 0.01877 = 0.01982 0.00331 0.00845 -0.00010 C5 1 0.921200 0.775671 0.309169 11.00000 0.02127 0.01730 = 0.03187 -0.00059 0.01291 -0.00054 AFIX 43 H5 2 0.943426 0.786551 0.368336 11.00000 -1.20000 AFIX 0 C6 1 0.911057 0.852132 0.255123 11.00000 0.02510 0.01481 = 0.04784 0.00483 0.01861 -0.00018 AFIX 43 H6 2 0.926628 0.914343 0.278010 11.00000 -1.20000 AFIX 0 C7 1 0.913518 0.598178 0.335477 11.00000 0.01677 0.01565 = 0.01893 0.00367 0.00790 -0.00183 C8 1 0.918368 0.625667 0.420756 11.00000 0.02435 0.02142 = 0.01885 -0.00155 0.00815 -0.00555 AFIX 137 H8A 2 0.866695 0.657328 0.410106 11.00000 -1.50000 H8B 2 0.965312 0.668928 0.451698 11.00000 -1.50000 H8C 2 0.926180 0.568224 0.454691 11.00000 -1.50000 AFIX 0 C9 1 0.998370 0.555843 0.355400 11.00000 0.01554 0.01825 = 0.03020 0.00344 0.00950 0.00006 AFIX 137 H9A 2 1.011968 0.503110 0.395615 11.00000 -1.50000 H9B 2 1.041262 0.605079 0.380399 11.00000 -1.50000 H9C 2 0.995857 0.532411 0.302860 11.00000 -1.50000 AFIX 0 C10 1 0.842576 0.526234 0.290534 11.00000 0.01753 0.01413 = 0.01265 0.00313 0.00742 0.00030 C11 1 0.857352 0.432364 0.279555 11.00000 0.01559 0.01635 = 0.02043 0.00324 0.00976 0.00202 AFIX 43 H11 2 0.913402 0.412498 0.301360 11.00000 -1.20000 AFIX 0 C12 1 0.793917 0.364006 0.237733 11.00000 0.01891 0.01350 = 0.01785 0.00138 0.01105 0.00253 C13 1 0.714081 0.394029 0.206416 11.00000 0.02017 0.01193 = 0.01626 0.00072 0.00952 -0.00072 AFIX 43 H13 2 0.670156 0.350322 0.175942 11.00000 -1.20000 AFIX 0 C14 1 0.694263 0.489104 0.217910 11.00000 0.01389 0.01459 = 0.01494 0.00112 0.00890 0.00115 C15 1 0.758710 0.557259 0.260809 11.00000 0.01624 0.01934 = 0.01344 0.00367 0.00891 0.00002 C16 1 0.963327 0.123050 0.469894 11.00000 0.03472 0.01646 = 0.02584 0.00419 0.00425 0.00114 AFIX 43 H16 2 0.993537 0.090236 0.522233 11.00000 -1.20000 AFIX 0 C17 1 0.898027 0.181857 0.456784 11.00000 0.02887 0.02883 = 0.02609 0.00282 0.01489 -0.00448 AFIX 43 H17 2 0.883789 0.190648 0.500604 11.00000 -1.20000 AFIX 0 C18 1 0.852982 0.228335 0.379240 11.00000 0.01942 0.02286 = 0.02635 0.00385 0.01201 0.00331 AFIX 43 H18 2 0.807969 0.268367 0.370811 11.00000 -1.20000 AFIX 0 C19 1 0.872571 0.217360 0.313510 11.00000 0.01910 0.00853 = 0.02284 -0.00170 0.00971 -0.00023 C20 1 0.939799 0.158839 0.329282 11.00000 0.02968 0.02673 = 0.02854 -0.00295 0.01463 0.00899 AFIX 43 H20 2 0.955472 0.150587 0.286454 11.00000 -1.20000 AFIX 0 C21 1 0.984217 0.112421 0.406572 11.00000 0.03765 0.02776 = 0.03301 0.00131 0.01243 0.01536 AFIX 43 H21 2 1.029684 0.072765 0.415763 11.00000 -1.20000 AFIX 0 C22 1 0.818055 0.263078 0.226757 11.00000 0.01726 0.01304 = 0.01909 -0.00007 0.01019 0.00175 C23 1 0.862706 0.268222 0.173147 11.00000 0.02336 0.02214 = 0.02341 -0.00082 0.01481 0.00137 AFIX 137 H23A 2 0.868940 0.203923 0.155910 11.00000 -1.50000 H23B 2 0.917684 0.296968 0.206870 11.00000 -1.50000 H23C 2 0.829929 0.307052 0.122518 11.00000 -1.50000 AFIX 0 C24 1 0.741392 0.198750 0.180110 11.00000 0.01959 0.01850 = 0.01895 -0.00089 0.01034 0.00230 AFIX 137 H24A 2 0.759229 0.134521 0.174968 11.00000 -1.50000 H24B 2 0.705176 0.224577 0.123372 11.00000 -1.50000 H24C 2 0.710923 0.196164 0.212268 11.00000 -1.50000 AFIX 0 C25 1 0.607836 0.510099 0.184284 11.00000 0.01627 0.01827 = 0.01562 0.00237 0.00855 0.00079 AFIX 43 H25 2 0.570233 0.463676 0.147279 11.00000 -1.20000 AFIX 0 C26 1 0.482715 0.587054 0.156134 11.00000 0.01653 0.01685 = 0.01772 -0.00179 0.00893 -0.00078 AFIX 13 H26 2 0.463711 0.531300 0.176845 11.00000 -1.20000 AFIX 0 C27 1 0.441786 0.580826 0.059444 11.00000 0.01970 0.02109 = 0.01919 -0.00023 0.00942 0.00154 AFIX 23 H27A 2 0.458929 0.521168 0.042969 11.00000 -1.20000 H27B 2 0.460247 0.634925 0.037390 11.00000 -1.20000 AFIX 0 C28 1 0.347061 0.582966 0.020637 11.00000 0.01989 0.03358 = 0.01970 0.00037 0.00701 0.00256 AFIX 23 H28A 2 0.321133 0.580119 -0.042033 11.00000 -1.20000 H28B 2 0.328333 0.526796 0.040092 11.00000 -1.20000 AFIX 0 C29 1 0.319689 0.673652 0.046815 11.00000 0.01904 0.03626 = 0.02153 0.00331 0.00744 0.00891 AFIX 23 H29A 2 0.333825 0.729443 0.022642 11.00000 -1.20000 H29B 2 0.258643 0.672622 0.023502 11.00000 -1.20000 AFIX 0 C30 1 0.361604 0.683334 0.143021 11.00000 0.01929 0.02669 = 0.02141 0.00560 0.01050 0.00763 AFIX 23 H30A 2 0.341740 0.631894 0.166385 11.00000 -1.20000 H30B 2 0.345546 0.744869 0.157711 11.00000 -1.20000 AFIX 0 C31 1 0.455928 0.678297 0.183763 11.00000 0.01825 0.02159 = 0.01274 0.00269 0.00677 0.00602 AFIX 13 H31 2 0.474899 0.733812 0.162750 11.00000 -1.20000 AFIX 0 C32 1 0.703199 0.598566 0.428879 11.00000 0.02430 0.01563 = 0.01875 0.00420 0.01016 0.00108 AFIX 23 H32A 2 0.763307 0.613196 0.461029 11.00000 -1.20000 H32B 2 0.677953 0.621859 0.463252 11.00000 -1.20000 AFIX 0 C33 1 0.693983 0.490356 0.423049 11.00000 0.02659 0.01600 = 0.02357 0.00578 0.01113 0.00179 AFIX 13 H33 2 0.710215 0.467363 0.380438 11.00000 -1.20000 AFIX 0 C34 1 0.604863 0.460046 0.393464 11.00000 0.03090 0.02676 = 0.03487 0.00836 0.01266 -0.00190 AFIX 137 H34A 2 0.585515 0.487972 0.430793 11.00000 -1.50000 H34B 2 0.602072 0.390536 0.395360 11.00000 -1.50000 H34C 2 0.569473 0.482066 0.335142 11.00000 -1.50000 AFIX 0 C35 1 0.752511 0.444360 0.508808 11.00000 0.04489 0.02630 = 0.03067 0.00840 0.00576 -0.00352 AFIX 137 H35A 2 0.810171 0.460059 0.524687 11.00000 -1.50000 H35B 2 0.745198 0.375165 0.504275 11.00000 -1.50000 H35C 2 0.739561 0.468468 0.552259 11.00000 -1.50000 AFIX 0 C36 1 0.646455 0.830907 0.282378 11.00000 0.03023 0.01535 = 0.02198 0.00334 0.01600 0.00385 AFIX 23 H36A 2 0.604584 0.840544 0.222113 11.00000 -1.20000 H36B 2 0.628081 0.867178 0.317583 11.00000 -1.20000 AFIX 0 C37 1 0.729781 0.870567 0.297007 11.00000 0.03537 0.01461 = 0.04168 -0.00020 0.02612 -0.00025 AFIX 13 H37 2 0.753731 0.824151 0.272504 11.00000 -1.20000 AFIX 0 C38 1 0.790645 0.880040 0.390915 11.00000 0.03839 0.03126 = 0.04723 -0.01243 0.01765 -0.00727 AFIX 137 H38A 2 0.767456 0.922680 0.417302 11.00000 -1.50000 H38B 2 0.843157 0.906262 0.398297 11.00000 -1.50000 H38C 2 0.800674 0.817303 0.417862 11.00000 -1.50000 AFIX 0 C39 1 0.719844 0.965879 0.251843 11.00000 0.05625 0.02125 = 0.06842 0.00890 0.04507 -0.00027 AFIX 137 H39A 2 0.683582 0.957563 0.190665 11.00000 -1.50000 H39B 2 0.774431 0.988552 0.262308 11.00000 -1.50000 H39C 2 0.695160 1.012518 0.273651 11.00000 -1.50000 AFIX 0 C40 1 0.479505 0.762453 0.315616 11.00000 0.02322 0.02203 = 0.02622 0.00222 0.01542 0.00744 AFIX 23 H40A 2 0.418501 0.765541 0.292244 11.00000 -1.20000 H40B 2 0.498099 0.822584 0.301434 11.00000 -1.20000 AFIX 0 C41 1 0.521085 0.750174 0.410224 11.00000 0.02574 0.02875 = 0.02416 -0.00400 0.01517 0.00790 C42 1 0.499877 0.685544 0.455782 11.00000 0.02691 0.02001 = 0.02114 0.00246 0.01867 0.00480 AFIX 43 H42 2 0.452924 0.644711 0.430171 11.00000 -1.20000 AFIX 0 C43 1 0.554663 0.687363 0.542341 11.00000 0.04634 0.03444 = 0.02904 0.00518 0.02368 0.00392 AFIX 43 H43 2 0.549598 0.646586 0.581749 11.00000 -1.20000 AFIX 0 C44 1 0.615669 0.752262 0.565326 11.00000 0.03618 0.04003 = 0.02029 -0.00440 0.01160 0.01324 AFIX 43 H44 2 0.657680 0.763322 0.622127 11.00000 -1.20000 AFIX 0 HKLF 4 REM pm204_a.res in P2(1)/c REM R1 = 0.0550 for 7078 Fo > 4sig(Fo) and 0.0773 for all 9204 data REM 450 parameters refined using 0 restraints END WGHT 0.0762 5.9725 REM Highest difference peak 1.792, deepest hole -1.446, 1-sigma level 0.127 Q1 1 0.5969 0.6802 0.2966 11.00000 0.05 1.79 Q2 1 0.6990 0.6681 0.3239 11.00000 0.05 1.30 Q3 1 0.6173 0.6544 0.2620 11.00000 0.05 1.07 Q4 1 0.6545 0.6366 0.2792 11.00000 0.05 0.86 Q5 1 0.6218 0.7104 0.2579 11.00000 0.05 0.85 Q6 1 0.6598 0.9571 0.3205 11.00000 0.05 0.81 Q7 1 0.6773 0.6418 0.3676 11.00000 0.05 0.74 Q8 1 0.6865 0.7196 0.2949 11.00000 0.05 0.72 Q9 1 0.5418 0.8024 0.4439 11.00000 0.05 0.67 Q10 1 0.5607 0.7888 0.4250 11.00000 0.05 0.60 Q11 1 0.3955 0.5746 0.0493 11.00000 0.05 0.59 Q12 1 0.4113 0.6842 0.1650 11.00000 0.05 0.59 Q13 1 0.7982 0.5389 0.2659 11.00000 0.05 0.58 ; _shelx_res_checksum 34102 _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 0.65107(2) 0.68091(2) 0.31275(2) 0.01490(9) Uani 1 1 d . . . . . S1 S 0.60764(7) 0.81218(8) 0.47889(7) 0.0315(2) Uani 1 1 d . . . . . O1 O 0.74349(15) 0.64426(18) 0.27232(16) 0.0178(5) Uani 1 1 d . . . . . N1 N 0.50127(18) 0.6809(2) 0.27784(19) 0.0175(6) Uani 1 1 d . . . . . H1 H 0.489597 0.620679 0.299731 0.021 Uiso 1 1 calc R U . . . N2 N 0.57442(17) 0.5848(2) 0.19811(18) 0.0160(6) Uani 1 1 d . . . . . C1 C 0.8788(3) 0.8381(3) 0.1692(3) 0.0313(10) Uani 1 1 d . . . . . H1A H 0.872100 0.890205 0.132813 0.038 Uiso 1 1 calc R U . . . C2 C 0.8562(3) 0.7475(3) 0.1366(3) 0.0330(10) Uani 1 1 d . . . . . H2 H 0.833224 0.737299 0.077283 0.040 Uiso 1 1 calc R U . . . C3 C 0.8670(2) 0.6711(3) 0.1901(3) 0.0249(8) Uani 1 1 d . . . . . H3 H 0.852201 0.608990 0.166810 0.030 Uiso 1 1 calc R U . . . C4 C 0.8991(2) 0.6842(3) 0.2772(2) 0.0170(7) Uani 1 1 d . . . . . C5 C 0.9212(2) 0.7757(3) 0.3092(3) 0.0234(8) Uani 1 1 d . . . . . H5 H 0.943426 0.786551 0.368336 0.028 Uiso 1 1 calc R U . . . C6 C 0.9111(2) 0.8521(3) 0.2551(3) 0.0288(9) Uani 1 1 d . . . . . H6 H 0.926628 0.914343 0.278010 0.035 Uiso 1 1 calc R U . . . C7 C 0.9135(2) 0.5982(3) 0.3355(2) 0.0174(7) Uani 1 1 d . . . . . C8 C 0.9184(2) 0.6257(3) 0.4208(2) 0.0225(8) Uani 1 1 d . . . . . H8A H 0.866695 0.657328 0.410106 0.034 Uiso 1 1 calc R U . . . H8B H 0.965312 0.668928 0.451698 0.034 Uiso 1 1 calc R U . . . H8C H 0.926180 0.568224 0.454691 0.034 Uiso 1 1 calc R U . . . C9 C 0.9984(2) 0.5558(3) 0.3554(3) 0.0220(8) Uani 1 1 d . . . . . H9A H 1.011968 0.503110 0.395615 0.033 Uiso 1 1 calc R U . . . H9B H 1.041262 0.605079 0.380399 0.033 Uiso 1 1 calc R U . . . H9C H 0.995857 0.532411 0.302860 0.033 Uiso 1 1 calc R U . . . C10 C 0.8426(2) 0.5262(2) 0.2905(2) 0.0147(7) Uani 1 1 d . . . . . C11 C 0.8574(2) 0.4324(3) 0.2796(2) 0.0170(7) Uani 1 1 d . . . . . H11 H 0.913402 0.412498 0.301360 0.020 Uiso 1 1 calc R U . . . C12 C 0.7939(2) 0.3640(3) 0.2377(2) 0.0158(7) Uani 1 1 d . . . . . C13 C 0.7141(2) 0.3940(2) 0.2064(2) 0.0158(7) Uani 1 1 d . . . . . H13 H 0.670156 0.350322 0.175942 0.019 Uiso 1 1 calc R U . . . C14 C 0.6943(2) 0.4891(2) 0.2179(2) 0.0137(7) Uani 1 1 d . . . . . C15 C 0.7587(2) 0.5573(3) 0.2608(2) 0.0156(7) Uani 1 1 d . . . . . C16 C 0.9633(3) 0.1231(3) 0.4699(3) 0.0300(9) Uani 1 1 d . . . . . H16 H 0.993537 0.090236 0.522233 0.036 Uiso 1 1 calc R U . . . C17 C 0.8980(3) 0.1819(3) 0.4568(3) 0.0272(9) Uani 1 1 d . . . . . H17 H 0.883789 0.190648 0.500604 0.033 Uiso 1 1 calc R U . . . C18 C 0.8530(2) 0.2283(3) 0.3792(2) 0.0225(8) Uani 1 1 d . . . . . H18 H 0.807969 0.268367 0.370811 0.027 Uiso 1 1 calc R U . . . C19 C 0.8726(2) 0.2174(3) 0.3135(2) 0.0170(7) Uani 1 1 d . . . . . C20 C 0.9398(3) 0.1588(3) 0.3293(3) 0.0281(9) Uani 1 1 d . . . . . H20 H 0.955472 0.150587 0.286454 0.034 Uiso 1 1 calc R U . . . C21 C 0.9842(3) 0.1124(3) 0.4066(3) 0.0347(10) Uani 1 1 d . . . . . H21 H 1.029684 0.072765 0.415763 0.042 Uiso 1 1 calc R U . . . C22 C 0.8181(2) 0.2631(2) 0.2268(2) 0.0159(7) Uani 1 1 d . . . . . C23 C 0.8627(2) 0.2682(3) 0.1731(2) 0.0215(8) Uani 1 1 d . . . . . H23A H 0.868940 0.203923 0.155910 0.032 Uiso 1 1 calc R U . . . H23B H 0.917684 0.296968 0.206870 0.032 Uiso 1 1 calc R U . . . H23C H 0.829929 0.307052 0.122518 0.032 Uiso 1 1 calc R U . . . C24 C 0.7414(2) 0.1988(3) 0.1801(2) 0.0186(7) Uani 1 1 d . . . . . H24A H 0.759229 0.134521 0.174968 0.028 Uiso 1 1 calc R U . . . H24B H 0.705176 0.224577 0.123372 0.028 Uiso 1 1 calc R U . . . H24C H 0.710923 0.196164 0.212268 0.028 Uiso 1 1 calc R U . . . C25 C 0.6078(2) 0.5101(3) 0.1843(2) 0.0164(7) Uani 1 1 d . . . . . H25 H 0.570233 0.463676 0.147279 0.020 Uiso 1 1 calc R U . . . C26 C 0.4827(2) 0.5871(3) 0.1561(2) 0.0168(7) Uani 1 1 d . . . . . H26 H 0.463711 0.531300 0.176845 0.020 Uiso 1 1 calc R U . . . C27 C 0.4418(2) 0.5808(3) 0.0594(2) 0.0200(7) Uani 1 1 d . . . . . H27A H 0.458929 0.521168 0.042969 0.024 Uiso 1 1 calc R U . . . H27B H 0.460247 0.634925 0.037390 0.024 Uiso 1 1 calc R U . . . C28 C 0.3471(2) 0.5830(3) 0.0206(2) 0.0254(8) Uani 1 1 d . . . . . H28A H 0.321133 0.580119 -0.042033 0.031 Uiso 1 1 calc R U . . . H28B H 0.328333 0.526796 0.040092 0.031 Uiso 1 1 calc R U . . . C29 C 0.3197(2) 0.6737(3) 0.0468(3) 0.0266(9) Uani 1 1 d . . . . . H29A H 0.333825 0.729443 0.022642 0.032 Uiso 1 1 calc R U . . . H29B H 0.258643 0.672622 0.023502 0.032 Uiso 1 1 calc R U . . . C30 C 0.3616(2) 0.6833(3) 0.1430(2) 0.0222(8) Uani 1 1 d . . . . . H30A H 0.341740 0.631894 0.166385 0.027 Uiso 1 1 calc R U . . . H30B H 0.345546 0.744869 0.157711 0.027 Uiso 1 1 calc R U . . . C31 C 0.4559(2) 0.6783(3) 0.1838(2) 0.0178(7) Uani 1 1 d . . . . . H31 H 0.474899 0.733812 0.162750 0.021 Uiso 1 1 calc R U . . . C32 C 0.7032(2) 0.5986(3) 0.4289(2) 0.0197(7) Uani 1 1 d . . . . . H32A H 0.763307 0.613196 0.461029 0.024 Uiso 1 1 calc R U . . . H32B H 0.677953 0.621859 0.463252 0.024 Uiso 1 1 calc R U . . . C33 C 0.6940(2) 0.4904(3) 0.4230(2) 0.0224(8) Uani 1 1 d . . . . . H33 H 0.710215 0.467363 0.380438 0.027 Uiso 1 1 calc R U . . . C34 C 0.6049(2) 0.4600(3) 0.3935(3) 0.0322(10) Uani 1 1 d . . . . . H34A H 0.585515 0.487972 0.430793 0.048 Uiso 1 1 calc R U . . . H34B H 0.602072 0.390536 0.395360 0.048 Uiso 1 1 calc R U . . . H34C H 0.569473 0.482066 0.335142 0.048 Uiso 1 1 calc R U . . . C35 C 0.7525(3) 0.4444(3) 0.5088(3) 0.0392(11) Uani 1 1 d . . . . . H35A H 0.810171 0.460059 0.524687 0.059 Uiso 1 1 calc R U . . . H35B H 0.745198 0.375165 0.504275 0.059 Uiso 1 1 calc R U . . . H35C H 0.739561 0.468468 0.552259 0.059 Uiso 1 1 calc R U . . . C36 C 0.6465(2) 0.8309(3) 0.2824(3) 0.0211(8) Uani 1 1 d . . . . . H36A H 0.604584 0.840544 0.222113 0.025 Uiso 1 1 calc R U . . . H36B H 0.628081 0.867178 0.317583 0.025 Uiso 1 1 calc R U . . . C37 C 0.7298(3) 0.8706(3) 0.2970(3) 0.0274(9) Uani 1 1 d . . . . . H37 H 0.753731 0.824151 0.272504 0.033 Uiso 1 1 calc R U . . . C38 C 0.7906(3) 0.8800(4) 0.3909(3) 0.0402(11) Uani 1 1 d . . . . . H38A H 0.767456 0.922680 0.417302 0.060 Uiso 1 1 calc R U . . . H38B H 0.843157 0.906262 0.398297 0.060 Uiso 1 1 calc R U . . . H38C H 0.800674 0.817303 0.417862 0.060 Uiso 1 1 calc R U . . . C39 C 0.7198(3) 0.9659(3) 0.2518(4) 0.0424(12) Uani 1 1 d . . . . . H39A H 0.683582 0.957563 0.190665 0.064 Uiso 1 1 calc R U . . . H39B H 0.774431 0.988552 0.262308 0.064 Uiso 1 1 calc R U . . . H39C H 0.695160 1.012518 0.273651 0.064 Uiso 1 1 calc R U . . . C40 C 0.4795(2) 0.7625(3) 0.3156(2) 0.0224(8) Uani 1 1 d . . . . . H40A H 0.418501 0.765541 0.292244 0.027 Uiso 1 1 calc R U . . . H40B H 0.498099 0.822584 0.301434 0.027 Uiso 1 1 calc R U . . . C41 C 0.5211(2) 0.7502(3) 0.4102(2) 0.0249(8) Uani 1 1 d . . . . . C42 C 0.4999(2) 0.6855(3) 0.4558(2) 0.0197(8) Uani 1 1 d . . . . . H42 H 0.452924 0.644711 0.430171 0.024 Uiso 1 1 calc R U . . . C43 C 0.5547(3) 0.6874(3) 0.5423(3) 0.0343(10) Uani 1 1 d . . . . . H43 H 0.549598 0.646586 0.581749 0.041 Uiso 1 1 calc R U . . . C44 C 0.6157(3) 0.7523(3) 0.5653(3) 0.0330(10) Uani 1 1 d . . . . . H44 H 0.657680 0.763322 0.622127 0.040 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 0.01842(14) 0.01240(14) 0.01537(14) 0.00198(10) 0.00934(10) 0.00250(9) S1 0.0354(6) 0.0303(6) 0.0305(6) -0.0035(5) 0.0171(5) 0.0006(4) O1 0.0225(13) 0.0110(12) 0.0235(13) 0.0003(11) 0.0140(11) 0.0014(10) N1 0.0217(15) 0.0178(16) 0.0153(15) 0.0004(12) 0.0108(12) 0.0042(12) N2 0.0182(14) 0.0151(15) 0.0163(14) 0.0016(12) 0.0096(12) 0.0013(11) C1 0.028(2) 0.026(2) 0.041(3) 0.0161(19) 0.0164(19) 0.0023(16) C2 0.044(3) 0.032(2) 0.025(2) 0.0071(19) 0.0178(19) -0.0035(19) C3 0.031(2) 0.019(2) 0.027(2) 0.0008(16) 0.0154(17) -0.0016(15) C4 0.0131(16) 0.0188(19) 0.0198(17) 0.0033(15) 0.0085(14) -0.0001(13) C5 0.0213(19) 0.0173(19) 0.032(2) -0.0006(17) 0.0129(16) -0.0005(14) C6 0.025(2) 0.0148(19) 0.048(3) 0.0048(18) 0.0186(19) -0.0002(15) C7 0.0168(17) 0.0156(18) 0.0189(17) 0.0037(14) 0.0079(14) -0.0018(13) C8 0.0243(19) 0.021(2) 0.0189(18) -0.0015(16) 0.0082(15) -0.0055(15) C9 0.0155(17) 0.0183(19) 0.030(2) 0.0034(16) 0.0095(15) 0.0001(14) C10 0.0175(17) 0.0141(17) 0.0126(16) 0.0031(13) 0.0074(13) 0.0003(13) C11 0.0156(16) 0.0163(18) 0.0204(18) 0.0032(14) 0.0098(14) 0.0020(13) C12 0.0189(17) 0.0135(18) 0.0179(17) 0.0014(14) 0.0110(14) 0.0025(13) C13 0.0202(17) 0.0119(17) 0.0163(17) 0.0007(14) 0.0095(14) -0.0007(13) C14 0.0139(16) 0.0146(17) 0.0149(16) 0.0011(13) 0.0089(13) 0.0012(12) C15 0.0162(16) 0.0193(18) 0.0134(16) 0.0037(14) 0.0089(13) 0.0000(13) C16 0.035(2) 0.016(2) 0.026(2) 0.0042(17) 0.0042(17) 0.0011(16) C17 0.029(2) 0.029(2) 0.026(2) 0.0028(18) 0.0149(17) -0.0045(17) C18 0.0194(18) 0.023(2) 0.026(2) 0.0039(17) 0.0120(15) 0.0033(15) C19 0.0191(18) 0.0085(16) 0.0228(18) -0.0017(14) 0.0097(15) -0.0002(13) C20 0.030(2) 0.027(2) 0.029(2) -0.0029(18) 0.0146(17) 0.0090(17) C21 0.038(2) 0.028(2) 0.033(2) 0.0013(19) 0.0124(19) 0.0154(18) C22 0.0173(17) 0.0130(17) 0.0191(17) -0.0001(14) 0.0102(14) 0.0018(13) C23 0.0234(19) 0.022(2) 0.0234(19) -0.0008(16) 0.0148(16) 0.0014(15) C24 0.0196(18) 0.0185(19) 0.0189(18) -0.0009(14) 0.0103(15) 0.0023(14) C25 0.0163(17) 0.0183(18) 0.0156(17) 0.0024(14) 0.0086(14) 0.0008(13) C26 0.0165(17) 0.0169(18) 0.0177(17) -0.0018(14) 0.0089(14) -0.0008(13) C27 0.0197(18) 0.0211(19) 0.0192(18) -0.0002(15) 0.0094(15) 0.0015(14) C28 0.0199(18) 0.034(2) 0.0197(19) 0.0004(17) 0.0070(15) 0.0026(16) C29 0.0190(19) 0.036(2) 0.0215(19) 0.0033(17) 0.0074(15) 0.0089(16) C30 0.0193(18) 0.027(2) 0.0214(19) 0.0056(16) 0.0105(15) 0.0076(15) C31 0.0183(17) 0.0216(19) 0.0127(16) 0.0027(14) 0.0068(14) 0.0060(14) C32 0.0243(19) 0.0156(18) 0.0188(18) 0.0042(15) 0.0102(15) 0.0011(14) C33 0.0266(19) 0.0160(19) 0.0236(19) 0.0058(16) 0.0111(16) 0.0018(15) C34 0.031(2) 0.027(2) 0.035(2) 0.0084(19) 0.0127(18) -0.0019(17) C35 0.045(3) 0.026(2) 0.031(2) 0.008(2) 0.006(2) -0.0035(19) C36 0.030(2) 0.0153(19) 0.0220(18) 0.0033(15) 0.0160(16) 0.0039(14) C37 0.035(2) 0.0146(19) 0.042(2) -0.0002(18) 0.0261(19) -0.0002(16) C38 0.038(3) 0.031(3) 0.047(3) -0.012(2) 0.018(2) -0.007(2) C39 0.056(3) 0.021(2) 0.068(3) 0.009(2) 0.045(3) 0.000(2) C40 0.0232(19) 0.022(2) 0.026(2) 0.0022(16) 0.0154(16) 0.0074(15) C41 0.026(2) 0.029(2) 0.0242(19) -0.0040(17) 0.0152(16) 0.0079(16) C42 0.0269(19) 0.0200(19) 0.0211(18) 0.0025(15) 0.0187(16) 0.0048(14) C43 0.046(3) 0.034(3) 0.029(2) 0.0052(19) 0.024(2) 0.004(2) C44 0.036(2) 0.040(3) 0.020(2) -0.0044(19) 0.0116(18) 0.013(2) 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' S S 0.1246 0.1234 '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 147.43(9) . . ? O1 In1 N2 78.63(10) . . ? N2 In1 N1 69.58(10) . . ? C32 In1 O1 98.03(12) . . ? C32 In1 N1 99.40(12) . . ? C32 In1 N2 110.25(13) . . ? C32 In1 C36 135.05(15) . . ? C36 In1 O1 95.00(12) . . ? C36 In1 N1 91.82(12) . . ? C36 In1 N2 114.46(13) . . ? C41 S1 C44 92.7(2) . . ? C15 O1 In1 122.3(2) . . ? In1 N1 H1 108.6 . . ? C31 N1 In1 103.3(2) . . ? C31 N1 H1 108.6 . . ? C40 N1 In1 113.0(2) . . ? C40 N1 H1 108.6 . . ? C40 N1 C31 114.5(3) . . ? C25 N2 In1 120.4(2) . . ? C25 N2 C26 116.5(3) . . ? C26 N2 In1 120.1(2) . . ? C2 C1 H1A 120.4 . . ? C6 C1 H1A 120.4 . . ? C6 C1 C2 119.2(4) . . ? C1 C2 H2 119.8 . . ? C1 C2 C3 120.4(4) . . ? C3 C2 H2 119.8 . . ? C2 C3 H3 119.4 . . ? C2 C3 C4 121.1(4) . . ? C4 C3 H3 119.4 . . ? C3 C4 C7 120.1(3) . . ? C5 C4 C3 117.9(4) . . ? C5 C4 C7 121.9(3) . . ? C4 C5 H5 119.7 . . ? C4 C5 C6 120.7(4) . . ? C6 C5 H5 119.7 . . ? C1 C6 C5 120.7(4) . . ? C1 C6 H6 119.7 . . ? C5 C6 H6 119.7 . . ? C4 C7 C8 112.9(3) . . ? C4 C7 C9 106.5(3) . . ? C9 C7 C8 107.4(3) . . ? C10 C7 C4 109.7(3) . . ? C10 C7 C8 108.4(3) . . ? C10 C7 C9 112.0(3) . . ? 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 122.0(3) . . ? C11 C10 C15 119.2(3) . . ? C15 C10 C7 118.8(3) . . ? C10 C11 H11 118.1 . . ? C10 C11 C12 123.8(3) . . ? C12 C11 H11 118.1 . . ? C11 C12 C22 118.9(3) . . ? C13 C12 C11 117.2(3) . . ? C13 C12 C22 123.9(3) . . ? C12 C13 H13 119.0 . . ? C12 C13 C14 122.0(3) . . ? C14 C13 H13 119.0 . . ? C13 C14 C15 120.3(3) . . ? C13 C14 C25 116.2(3) . . ? C15 C14 C25 123.5(3) . . ? O1 C15 C10 120.3(3) . . ? O1 C15 C14 122.3(3) . . ? C14 C15 C10 117.4(3) . . ? C17 C16 H16 120.3 . . ? C21 C16 H16 120.3 . . ? C21 C16 C17 119.4(4) . . ? C16 C17 H17 120.0 . . ? C16 C17 C18 120.0(4) . . ? C18 C17 H17 120.0 . . ? C17 C18 H18 119.3 . . ? C17 C18 C19 121.5(3) . . ? C19 C18 H18 119.3 . . ? C18 C19 C22 120.4(3) . . ? C20 C19 C18 117.1(3) . . ? C20 C19 C22 122.4(3) . . ? C19 C20 H20 119.5 . . ? C21 C20 C19 121.1(4) . . ? C21 C20 H20 119.5 . . ? C16 C21 C20 120.9(4) . . ? C16 C21 H21 119.5 . . ? C20 C21 H21 119.5 . . ? C12 C22 C19 110.3(3) . . ? C12 C22 C23 108.2(3) . . ? C12 C22 C24 111.7(3) . . ? C19 C22 C23 111.9(3) . . ? C19 C22 C24 106.6(3) . . ? C24 C22 C23 108.1(3) . . ? 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 128.0(3) . . ? N2 C25 H25 116.0 . . ? C14 C25 H25 116.0 . . ? N2 C26 H26 108.1 . . ? N2 C26 C27 113.2(3) . . ? N2 C26 C31 108.4(3) . . ? C27 C26 H26 108.1 . . ? C27 C26 C31 110.9(3) . . ? C31 C26 H26 108.1 . . ? C26 C27 H27A 109.6 . . ? C26 C27 H27B 109.6 . . ? C26 C27 C28 110.2(3) . . ? H27A C27 H27B 108.1 . . ? C28 C27 H27A 109.6 . . ? C28 C27 H27B 109.6 . . ? C27 C28 H28A 109.6 . . ? C27 C28 H28B 109.6 . . ? H28A C28 H28B 108.1 . . ? C29 C28 C27 110.3(3) . . ? C29 C28 H28A 109.6 . . ? C29 C28 H28B 109.6 . . ? C28 C29 H29A 109.4 . . ? C28 C29 H29B 109.4 . . ? H29A C29 H29B 108.0 . . ? C30 C29 C28 111.3(3) . . ? C30 C29 H29A 109.4 . . ? C30 C29 H29B 109.4 . . ? C29 C30 H30A 109.2 . . ? C29 C30 H30B 109.2 . . ? C29 C30 C31 112.2(3) . . ? H30A C30 H30B 107.9 . . ? C31 C30 H30A 109.2 . . ? C31 C30 H30B 109.2 . . ? N1 C31 C26 107.3(3) . . ? N1 C31 C30 115.5(3) . . ? N1 C31 H31 107.7 . . ? C26 C31 H31 107.7 . . ? C30 C31 C26 110.5(3) . . ? C30 C31 H31 107.7 . . ? In1 C32 H32A 107.6 . . ? In1 C32 H32B 107.6 . . ? H32A C32 H32B 107.0 . . ? C33 C32 In1 118.9(2) . . ? C33 C32 H32A 107.6 . . ? C33 C32 H32B 107.6 . . ? C32 C33 H33 108.1 . . ? C32 C33 C35 110.5(3) . . ? C34 C33 C32 111.6(3) . . ? C34 C33 H33 108.1 . . ? C34 C33 C35 110.4(3) . . ? C35 C33 H33 108.1 . . ? 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 108.9 . . ? In1 C36 H36B 108.9 . . ? H36A C36 H36B 107.7 . . ? C37 C36 In1 113.4(3) . . ? C37 C36 H36A 108.9 . . ? C37 C36 H36B 108.9 . . ? C36 C37 H37 107.6 . . ? C36 C37 C39 112.0(3) . . ? C38 C37 C36 111.3(4) . . ? C38 C37 H37 107.6 . . ? C38 C37 C39 110.4(4) . . ? C39 C37 H37 107.6 . . ? 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 109.9 . . ? N1 C40 H40B 109.9 . . ? N1 C40 C41 109.1(3) . . ? H40A C40 H40B 108.3 . . ? C41 C40 H40A 109.9 . . ? C41 C40 H40B 109.9 . . ? C40 C41 S1 123.2(3) . . ? C42 C41 S1 109.5(3) . . ? C42 C41 C40 127.2(4) . . ? C41 C42 H42 123.6 . . ? C43 C42 C41 112.9(4) . . ? C43 C42 H42 123.6 . . ? C42 C43 H43 123.1 . . ? C44 C43 C42 113.8(4) . . ? C44 C43 H43 123.1 . . ? S1 C44 H44 124.4 . . ? C43 C44 S1 111.1(3) . . ? C43 C44 H44 124.4 . . ? 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 2.206(2) . ? In1 N1 2.510(3) . ? In1 N2 2.293(3) . ? In1 C32 2.165(3) . ? In1 C36 2.170(4) . ? S1 C41 1.708(4) . ? S1 C44 1.710(5) . ? O1 C15 1.293(4) . ? N1 H1 1.0000 . ? N1 C31 1.482(4) . ? N1 C40 1.482(5) . ? N2 C25 1.300(4) . ? N2 C26 1.477(4) . ? C1 H1A 0.9500 . ? C1 C2 1.380(6) . ? C1 C6 1.375(6) . ? C2 H2 0.9500 . ? C2 C3 1.390(6) . ? C3 H3 0.9500 . ? C3 C4 1.395(5) . ? C4 C5 1.387(5) . ? C4 C7 1.537(5) . ? C5 H5 0.9500 . ? C5 C6 1.400(6) . ? C6 H6 0.9500 . ? C7 C8 1.541(5) . ? C7 C9 1.541(5) . ? C7 C10 1.536(5) . ? 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 1.380(5) . ? C10 C15 1.434(5) . ? C11 H11 0.9500 . ? C11 C12 1.415(5) . ? C12 C13 1.360(5) . ? C12 C22 1.527(5) . ? C13 H13 0.9500 . ? C13 C14 1.426(5) . ? C14 C15 1.426(5) . ? C14 C25 1.431(5) . ? C16 H16 0.9500 . ? C16 C17 1.380(6) . ? C16 C21 1.373(6) . ? C17 H17 0.9500 . ? C17 C18 1.394(6) . ? C18 H18 0.9500 . ? C18 C19 1.400(5) . ? C19 C20 1.394(5) . ? C19 C22 1.530(5) . ? C20 H20 0.9500 . ? C20 C21 1.389(6) . ? C21 H21 0.9500 . ? C22 C23 1.539(5) . ? C22 C24 1.538(5) . ? 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 1.528(5) . ? C26 C31 1.539(5) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C27 C28 1.531(5) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C28 C29 1.526(6) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C29 C30 1.523(5) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C30 C31 1.523(5) . ? C31 H31 1.0000 . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C32 C33 1.529(5) . ? C33 H33 1.0000 . ? C33 C34 1.518(5) . ? C33 C35 1.534(5) . ? 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 1.528(5) . ? C37 H37 1.0000 . ? C37 C38 1.516(6) . ? C37 C39 1.531(6) . ? 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 1.501(5) . ? C41 C42 1.398(5) . ? C42 H42 0.9500 . ? C42 C43 1.387(6) . ? C43 H43 0.9500 . ? C43 C44 1.346(7) . ? C44 H44 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 -137.5(3) . . . . ? In1 O1 C15 C14 43.3(4) . . . . ? In1 N1 C31 C26 59.6(3) . . . . ? In1 N1 C31 C30 -176.7(3) . . . . ? In1 N1 C40 C41 -69.2(3) . . . . ? In1 N2 C25 C14 -18.2(5) . . . . ? In1 N2 C26 C27 140.2(3) . . . . ? In1 N2 C26 C31 16.7(4) . . . . ? In1 C32 C33 C34 -70.9(4) . . . . ? In1 C32 C33 C35 165.9(3) . . . . ? In1 C36 C37 C38 -72.5(4) . . . . ? In1 C36 C37 C39 163.4(3) . . . . ? S1 C41 C42 C43 -1.4(4) . . . . ? N1 C40 C41 S1 103.4(4) . . . . ? N1 C40 C41 C42 -73.0(4) . . . . ? N2 C26 C27 C28 179.7(3) . . . . ? N2 C26 C31 N1 -52.5(4) . . . . ? N2 C26 C31 C30 -179.2(3) . . . . ? C1 C2 C3 C4 1.2(6) . . . . ? C2 C1 C6 C5 0.1(6) . . . . ? C2 C3 C4 C5 -0.9(6) . . . . ? C2 C3 C4 C7 -177.7(4) . . . . ? C3 C4 C5 C6 0.2(5) . . . . ? C3 C4 C7 C8 -159.3(3) . . . . ? C3 C4 C7 C9 83.1(4) . . . . ? C3 C4 C7 C10 -38.3(4) . . . . ? C4 C5 C6 C1 0.2(6) . . . . ? C4 C7 C10 C11 125.0(3) . . . . ? C4 C7 C10 C15 -56.4(4) . . . . ? C5 C4 C7 C8 24.0(5) . . . . ? C5 C4 C7 C9 -93.6(4) . . . . ? C5 C4 C7 C10 145.0(3) . . . . ? C6 C1 C2 C3 -0.8(6) . . . . ? C7 C4 C5 C6 176.9(3) . . . . ? C7 C10 C11 C12 -179.2(3) . . . . ? C7 C10 C15 O1 -0.4(5) . . . . ? C7 C10 C15 C14 178.8(3) . . . . ? C8 C7 C10 C11 -111.4(4) . . . . ? C8 C7 C10 C15 67.2(4) . . . . ? C9 C7 C10 C11 6.9(5) . . . . ? C9 C7 C10 C15 -174.5(3) . . . . ? C10 C11 C12 C13 0.5(5) . . . . ? C10 C11 C12 C22 177.8(3) . . . . ? C11 C10 C15 O1 178.2(3) . . . . ? C11 C10 C15 C14 -2.5(5) . . . . ? C11 C12 C13 C14 -2.6(5) . . . . ? C11 C12 C22 C19 61.6(4) . . . . ? C11 C12 C22 C23 -61.1(4) . . . . ? C11 C12 C22 C24 180.0(3) . . . . ? C12 C13 C14 C15 2.2(5) . . . . ? C12 C13 C14 C25 -177.8(3) . . . . ? C13 C12 C22 C19 -121.3(4) . . . . ? C13 C12 C22 C23 116.0(4) . . . . ? C13 C12 C22 C24 -2.9(5) . . . . ? C13 C14 C15 O1 179.7(3) . . . . ? C13 C14 C15 C10 0.5(5) . . . . ? C13 C14 C25 N2 167.6(3) . . . . ? C15 C10 C11 C12 2.1(5) . . . . ? C15 C14 C25 N2 -12.4(6) . . . . ? C16 C17 C18 C19 -0.3(6) . . . . ? C17 C16 C21 C20 -1.0(7) . . . . ? C17 C18 C19 C20 -0.8(6) . . . . ? C17 C18 C19 C22 175.3(3) . . . . ? C18 C19 C20 C21 1.1(6) . . . . ? C18 C19 C22 C12 42.6(4) . . . . ? C18 C19 C22 C23 163.2(3) . . . . ? C18 C19 C22 C24 -78.8(4) . . . . ? C19 C20 C21 C16 -0.2(7) . . . . ? C20 C19 C22 C12 -141.5(4) . . . . ? C20 C19 C22 C23 -21.0(5) . . . . ? C20 C19 C22 C24 97.0(4) . . . . ? C21 C16 C17 C18 1.2(6) . . . . ? C22 C12 C13 C14 -179.8(3) . . . . ? C22 C19 C20 C21 -175.0(4) . . . . ? C25 N2 C26 C27 -59.2(4) . . . . ? C25 N2 C26 C31 177.4(3) . . . . ? C25 C14 C15 O1 -0.3(5) . . . . ? C25 C14 C15 C10 -179.5(3) . . . . ? C26 N2 C25 C14 -178.8(3) . . . . ? C26 C27 C28 C29 58.2(4) . . . . ? C27 C26 C31 N1 -177.4(3) . . . . ? C27 C26 C31 C30 55.9(4) . . . . ? C27 C28 C29 C30 -56.4(4) . . . . ? C28 C29 C30 C31 55.0(4) . . . . ? C29 C30 C31 N1 -176.2(3) . . . . ? C29 C30 C31 C26 -54.2(4) . . . . ? C31 N1 C40 C41 172.9(3) . . . . ? C31 C26 C27 C28 -58.2(4) . . . . ? C40 N1 C31 C26 -177.1(3) . . . . ? C40 N1 C31 C30 -53.4(4) . . . . ? C40 C41 C42 C43 175.4(4) . . . . ? C41 S1 C44 C43 0.2(4) . . . . ? C41 C42 C43 C44 1.6(5) . . . . ? C42 C43 C44 S1 -1.0(5) . . . . ? C44 S1 C41 C40 -176.3(3) . . . . ? C44 S1 C41 C42 0.7(3) . . . . ?