#------------------------------------------------------------------------------ #$Date: 2025-03-04 21:27:50 +0200 (Tue, 04 Mar 2025) $ #$Revision: 298151 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573732.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_1573732 loop_ _publ_author_name 'Niu, Dechuang' 'Kostenko, Arseni' 'Kelly, John A.' 'Sarkar, Debotra' 'Xu, Huihui' 'Inoue, Shigeyoshi' _publ_section_title ; CO2 hydrosilylation catalyzed by an N-heterocyclic carbene (NHC)-stabilized stannyliumylidene. ; _journal_issue 9 _journal_name_full 'Chemical science' _journal_page_first 4014 _journal_page_last 4022 _journal_paper_doi 10.1039/d4sc07116f _journal_volume 16 _journal_year 2025 _chemical_formula_moiety 'C39 H49 N4 O2 Sn, C32 H12 B F24, C7 H8' _chemical_formula_sum 'C79 H80 B5 F24 N5 O2 Sn' _chemical_formula_weight 1760.22 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-04-11 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _audit_update_record ; 2023-04-11 deposited with the CCDC. 2025-01-16 downloaded from the CCDC. ; _cell_angle_alpha 92.495(3) _cell_angle_beta 102.397(3) _cell_angle_gamma 112.807(2) _cell_formula_units_Z 2 _cell_length_a 15.2450(13) _cell_length_b 17.2704(13) _cell_length_c 17.6243(14) _cell_measurement_reflns_used 9316 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 25.39 _cell_measurement_theta_min 2.55 _cell_volume 4136.1(6) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2016/6 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100.00 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0264 _diffrn_reflns_av_unetI/netI 0.0179 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 93421 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.350 _diffrn_reflns_theta_min 2.342 _diffrn_source_current 50.0 _diffrn_source_power 2.5 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.411 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.6951 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1251 before and 0.0428 after correction. The Ratio of minimum to maximum transmission is 0.9328. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.413 _exptl_crystal_description fragment _exptl_crystal_F_000 1792 _exptl_crystal_size_max 0.382 _exptl_crystal_size_mid 0.287 _exptl_crystal_size_min 0.198 _refine_diff_density_max 1.237 _refine_diff_density_min -0.808 _refine_diff_density_rms 0.074 _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 1069 _refine_ls_number_reflns 15133 _refine_ls_number_restraints 272 _refine_ls_restrained_S_all 1.077 _refine_ls_R_factor_all 0.0457 _refine_ls_R_factor_gt 0.0418 _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^)+(0.0401P)^2^+8.8659P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1026 _refine_ls_wR_factor_ref 0.1061 _reflns_Friedel_coverage 0.000 _reflns_number_gt 14018 _reflns_number_total 15133 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc07116f2.cif _cod_data_source_block niude7_0m _cod_depositor_comments 'Adding full bibliography for 1573732--1573734.cif.' _cod_database_code 1573732 _shelx_shelxl_version_number 2016/6 _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 0.923 _shelx_estimated_absorpt_t_min 0.859 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C85-C82 1.51 with sigma of 0.02 C82-C81 = C82-C83 = C80-C79 1.39 with sigma of 0.02 C81-C80 = C79-C84 = C84-C83 1.38 with sigma of 0.02 C72-C73 1.51 with sigma of 0.02 C73-C78 = C73-C74 = C77-C76 1.39 with sigma of 0.02 C78-C77 = C76-C75 = C75-C74 1.38 with sigma of 0.02 C85-C81 = C85-C83 2.52 with sigma of 0.04 C82-C80 2.42 with sigma of 0.04 C82-C84 2.41 with sigma of 0.04 C81-C79 2.39 with sigma of 0.04 C80-C84 = C79-C83 2.4 with sigma of 0.04 C72-C78 = C72-C74 2.52 with sigma of 0.04 C73-C77 2.42 with sigma of 0.04 C73-C75 2.41 with sigma of 0.04 C78-C76 2.39 with sigma of 0.04 C77-C75 = C76-C74 2.4 with sigma of 0.04 C82-C81 \\sim C81-C80 \\sim C80-C79 \\sim C79-C84 \\sim C84-C83 \\sim C83-C82 with sigma of 0.02 C82-C84 \\sim C82-C80 \\sim C83-C79 \\sim C81-C83 \\sim C80-C84 \\sim C81-C79 with sigma of 0.04 C85-C83 \\sim C85-C81 with sigma of 0.04 C73-C78 \\sim C78-C77 \\sim C77-C76 \\sim C76-C75 \\sim C75-C74 \\sim C74-C73 with sigma of 0.02 C73-C75 \\sim C73-C77 \\sim C74-C76 \\sim C78-C74 \\sim C77-C75 \\sim C78-C76 with sigma of 0.04 C72-C74 \\sim C72-C78 with sigma of 0.04 3. Restrained planarity C85, C82, C81, C80, C79, C84, C83 with sigma of 0.1 C72, C73, C78, C77, C76, C75, C74 with sigma of 0.1 4. Uiso/Uaniso restraints and constraints C85 \\sim C82 \\sim C81 \\sim C80 \\sim C79 \\sim C84 \\sim C83: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C72 \\sim C73 \\sim C78 \\sim C77 \\sim C76 \\sim C75 \\sim C74: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A F22: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A 5. Rigid body (RIGU) restrains C85, C82, C81, C80, C79, C84, C83 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C72, C73, C78, C77, C76, C75, C74 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others Fixed Sof: C85(0.5) H85A(0.5) H85B(0.5) H85C(0.5) C82(0.5) C81(0.5) H81(0.5) C80(0.5) H80(0.5) C79(0.5) H79(0.5) C84(0.5) H84(0.5) C83(0.5) H83(0.5) C72(0.5) H72A(0.5) H72B(0.5) H72C(0.5) C73(0.5) C78(0.5) H78(0.5) C77(0.5) H77(0.5) C76(0.5) H76(0.5) C75(0.5) H75(0.5) C74(0.5) H74(0.5) 7.a Me refined with riding coordinates: C72(H72A,H72B,H72C) 7.b Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C18(H18), C20(H20), C41(H41), C43(H43), C45(H45), C49(H49), C51(H51), C53(H53), C57(H57), C59(H59), C61(H61), C65(H65), C67(H67), C69(H69), C81(H81), C80(H80), C79(H79), C84(H84), C83(H83), C78(H78), C77(H77), C76(H76), C75(H75), C74(H74) 7.c Idealised Me refined as rotating group: C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B, H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C29(H29A, H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C85(H85A,H85B, H85C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL NiuDe7_0m_a.res in P-1 niude7_0m.res created by SHELXL-2016/6 at 15:55:08 on 11-Apr-2023 CELL 0.71073 15.245 17.2704 17.6243 92.495 102.397 112.807 ZERR 2 0.0013 0.0013 0.0014 0.003 0.003 0.002 LATT 1 SFAC C H N O B F Sn UNIT 158 160 10 4 10 48 2 DFIX 1.51 C85 C82 DANG 2.52 C85 C81 C85 C83 DFIX 1.39 C82 C81 C82 C83 C80 C79 DANG 2.42 C82 C80 DANG 2.41 C82 C84 DFIX 1.38 C81 C80 C79 C84 C84 C83 DANG 2.39 C81 C79 DANG 2.4 C80 C84 C79 C83 SADI C82 C81 C81 C80 C80 C79 C79 C84 C84 C83 C83 C82 SADI 0.04 C82 C84 C82 C80 C83 C79 C81 C83 C80 C84 C81 C79 SADI 0.04 C85 C83 C85 C81 FLAT C85 C82 C81 C80 C79 C84 C83 SIMU C85 C82 C81 C80 C79 C84 C83 RIGU C85 C82 C81 C80 C79 C84 C83 DFIX 1.51 C72 C73 DANG 2.52 C72 C78 C72 C74 DFIX 1.39 C73 C78 C73 C74 C77 C76 DANG 2.42 C73 C77 DANG 2.41 C73 C75 DFIX 1.38 C78 C77 C76 C75 C75 C74 DANG 2.39 C78 C76 DANG 2.4 C77 C75 C76 C74 SADI C73 C78 C78 C77 C77 C76 C76 C75 C75 C74 C74 C73 SADI 0.04 C73 C75 C73 C77 C74 C76 C78 C74 C77 C75 C78 C76 SADI 0.04 C72 C74 C72 C78 FLAT C72 C73 C78 C77 C76 C75 C74 SIMU C72 C73 C78 C77 C76 C75 C74 RIGU C72 C73 C78 C77 C76 C75 C74 SIMU F22 L.S. 10 PLAN 14 SIZE 0.198 0.287 0.382 TEMP -173.15 CONF LIST 6 HTAB BOND $H MORE -1 fmap 2 acta ABIN OMIT 1 0 1 OMIT -2 3 3 OMIT -3 4 4 OMIT -2 3 1 OMIT 1 -1 1 REM REM REM WGHT 0.040100 8.865901 FVAR 0.31869 SN1 7 0.238153 0.639465 0.183041 11.00000 0.02292 0.01549 = 0.01986 0.00540 0.00685 0.00529 B1 5 0.777276 0.223271 0.342420 11.00000 0.01647 0.01320 = 0.01454 0.00085 0.00512 0.00382 F1 6 0.525541 0.133737 0.513508 11.00000 0.03765 0.02599 = 0.04315 0.00426 0.02496 0.00154 F2 6 0.545271 0.244162 0.588887 11.00000 0.03316 0.04256 = 0.02455 0.00307 0.01837 0.01121 F3 6 0.471875 0.223754 0.466489 11.00000 0.02006 0.06432 = 0.03570 0.01193 0.00857 0.01299 F4 6 0.844017 0.498213 0.618883 11.00000 0.05800 0.06694 = 0.06915 -0.05229 0.03803 -0.02065 F5 6 0.865381 0.534190 0.507242 11.00000 0.10571 0.02014 = 0.07132 -0.00367 -0.00225 0.00319 F6 6 0.954661 0.482179 0.574383 11.00000 0.02738 0.05230 = 0.06705 -0.02994 0.00189 -0.00477 F7 6 1.040095 0.248098 0.603042 11.00000 0.04163 0.07954 = 0.04682 -0.02971 -0.01561 0.02652 F8 6 1.115744 0.224143 0.521896 11.00000 0.01902 0.04525 = 0.06294 0.00265 0.00055 0.00661 F9 6 1.063547 0.133327 0.598293 11.00000 0.03775 0.06632 = 0.06463 0.02371 -0.01599 0.01449 F10 6 0.649631 -0.087661 0.428582 11.00000 0.03742 0.02853 = 0.10715 0.01949 0.03822 0.00810 F11 6 0.776496 -0.114177 0.464628 11.00000 0.05452 0.03008 = 0.08484 0.02832 -0.00319 0.01621 F12 6 0.722518 -0.106736 0.345075 11.00000 0.08801 0.01994 = 0.05020 -0.00251 0.02450 0.00197 F13 6 0.654074 -0.049547 0.143055 11.00000 0.05630 0.02698 = 0.03734 -0.01100 -0.00103 0.02243 F14 6 0.520235 -0.062856 0.061512 11.00000 0.04776 0.02128 = 0.02666 -0.00937 0.00046 0.00329 F15 6 0.658328 0.024753 0.047669 11.00000 0.07623 0.02929 = 0.04188 -0.00391 0.04100 0.00545 F16 6 0.366492 0.126656 0.103998 11.00000 0.04918 0.04446 = 0.09470 -0.02608 -0.04512 0.02396 F17 6 0.463081 0.251998 0.151565 11.00000 0.03761 0.02698 = 0.10452 0.00399 0.00175 0.01629 F18 6 0.396203 0.168848 0.224952 11.00000 0.07236 0.23313 = 0.07668 0.08276 0.05121 0.10989 F19 6 1.121753 0.366828 0.174632 11.00000 0.05692 0.08138 = 0.08777 0.05089 0.05940 0.03781 F20 6 1.033672 0.235368 0.172134 11.00000 0.07462 0.06449 = 0.12135 -0.01286 0.06588 0.02464 F21 6 1.136454 0.308147 0.277466 11.00000 0.05134 0.09855 = 0.08579 0.05052 0.04120 0.05119 F22 6 0.913124 0.520143 0.154532 11.00000 0.23347 0.13386 = 0.13470 0.11962 0.13678 0.14278 F23 6 0.937580 0.561156 0.271545 11.00000 0.12341 0.02818 = 0.14273 -0.01861 -0.06849 0.03502 F24 6 0.796371 0.486043 0.206527 11.00000 0.04256 0.05047 = 0.17290 0.05680 0.02160 0.02650 O1 4 0.383673 0.636396 0.234038 11.00000 0.02847 0.02060 = 0.02327 0.00466 0.00475 0.01140 O2 4 0.310492 0.532557 0.297677 11.00000 0.05391 0.09203 = 0.11412 0.08168 0.05580 0.05151 N1 3 0.379014 0.837663 0.271912 11.00000 0.02460 0.01986 = 0.01944 0.00313 0.00939 0.00761 N2 3 0.245224 0.785530 0.308415 11.00000 0.02576 0.03019 = 0.01948 0.00561 0.01073 0.01160 N3 3 0.560870 0.607475 0.303406 11.00000 0.02861 0.01894 = 0.02428 -0.00093 0.00801 0.00924 N4 3 0.464931 0.475361 0.292801 11.00000 0.02502 0.02041 = 0.02342 0.00391 0.00520 0.00943 C1 1 0.282836 0.694121 0.077617 11.00000 0.02024 0.01131 = 0.01715 0.00132 0.00495 0.00437 C2 1 0.229152 0.739505 0.041572 11.00000 0.01984 0.01174 = 0.01875 0.00005 0.00446 0.00422 C3 1 0.235307 0.764161 -0.032221 11.00000 0.02514 0.01649 = 0.02286 0.00531 0.00537 0.00835 AFIX 43 H3 2 0.199119 0.795047 -0.055069 11.00000 -1.20000 AFIX 0 C4 1 0.294020 0.743673 -0.072082 11.00000 0.03668 0.01904 = 0.01880 0.00638 0.01063 0.00944 AFIX 43 H4 2 0.298232 0.760369 -0.122289 11.00000 -1.20000 AFIX 0 C5 1 0.346509 0.698783 -0.038463 11.00000 0.03033 0.01932 = 0.02271 0.00327 0.01396 0.01005 AFIX 43 H5 2 0.386770 0.684833 -0.065992 11.00000 -1.20000 AFIX 0 C6 1 0.341390 0.673418 0.035679 11.00000 0.02135 0.01273 = 0.01956 0.00180 0.00638 0.00544 C7 1 0.158519 0.757500 0.079605 11.00000 0.02320 0.01682 = 0.01889 0.00724 0.00480 0.00980 C8 1 0.183667 0.837710 0.120937 11.00000 0.03376 0.01652 = 0.02267 0.00615 0.00947 0.01174 C9 1 0.116282 0.850896 0.156260 11.00000 0.04532 0.02200 = 0.03091 0.00569 0.01663 0.01972 AFIX 43 H9 2 0.134312 0.904662 0.185468 11.00000 -1.20000 AFIX 0 C10 1 0.023124 0.787549 0.150047 11.00000 0.04053 0.03311 = 0.03635 0.01459 0.02065 0.02449 C11 1 -0.001825 0.709990 0.106759 11.00000 0.02585 0.02561 = 0.03522 0.01047 0.01133 0.01204 AFIX 43 H11 2 -0.065491 0.666552 0.101160 11.00000 -1.20000 AFIX 0 C12 1 0.063760 0.693592 0.071020 11.00000 0.02526 0.01941 = 0.02388 0.00679 0.00771 0.01100 C13 1 0.280163 0.910622 0.123779 11.00000 0.03718 0.01628 = 0.03103 0.00175 0.01027 0.00634 AFIX 137 H13A 2 0.329981 0.888655 0.121066 11.00000 -1.50000 H13B 2 0.301299 0.949181 0.172898 11.00000 -1.50000 H13C 2 0.271850 0.941360 0.079218 11.00000 -1.50000 AFIX 0 C14 1 -0.048828 0.803506 0.188912 11.00000 0.06036 0.05019 = 0.06243 0.01499 0.03882 0.03510 AFIX 137 H14A 2 -0.012733 0.842933 0.237669 11.00000 -1.50000 H14B 2 -0.093827 0.749781 0.200786 11.00000 -1.50000 H14C 2 -0.086532 0.828141 0.153456 11.00000 -1.50000 AFIX 0 C15 1 0.030079 0.609411 0.020555 11.00000 0.02433 0.02160 = 0.03142 0.00160 0.00574 0.00538 AFIX 137 H15A 2 -0.031482 0.569448 0.030045 11.00000 -1.50000 H15B 2 0.080477 0.586811 0.033750 11.00000 -1.50000 H15C 2 0.019389 0.617350 -0.034877 11.00000 -1.50000 AFIX 0 C16 1 0.398163 0.621104 0.063780 11.00000 0.02622 0.01687 = 0.01649 0.00205 0.00796 0.01103 C17 1 0.501415 0.658590 0.085929 11.00000 0.02763 0.01972 = 0.01901 0.00255 0.01075 0.01017 C18 1 0.553279 0.608144 0.105380 11.00000 0.02726 0.02985 = 0.02078 0.00243 0.00920 0.01509 AFIX 43 H18 2 0.623084 0.634118 0.120583 11.00000 -1.20000 AFIX 0 C19 1 0.505649 0.520865 0.103141 11.00000 0.03772 0.02756 = 0.01658 0.00386 0.01041 0.02078 C20 1 0.404230 0.484768 0.081551 11.00000 0.03767 0.01716 = 0.01848 0.00415 0.01195 0.01425 AFIX 43 H20 2 0.370607 0.425322 0.080315 11.00000 -1.20000 AFIX 0 C21 1 0.349263 0.533078 0.061383 11.00000 0.02976 0.01869 = 0.01739 0.00210 0.01002 0.00927 C22 1 0.558537 0.752590 0.087760 11.00000 0.02642 0.02287 = 0.04028 0.00351 0.01347 0.00673 AFIX 137 H22A 2 0.623722 0.770794 0.123882 11.00000 -1.50000 H22B 2 0.523213 0.783725 0.105596 11.00000 -1.50000 H22C 2 0.565730 0.764228 0.034989 11.00000 -1.50000 AFIX 0 C23 1 0.563285 0.466636 0.118942 11.00000 0.05103 0.03722 = 0.02610 0.00711 0.01387 0.03213 AFIX 137 H23A 2 0.525890 0.416447 0.140559 11.00000 -1.50000 H23B 2 0.626457 0.499494 0.156686 11.00000 -1.50000 H23C 2 0.574895 0.448790 0.069828 11.00000 -1.50000 AFIX 0 C24 1 0.238965 0.488067 0.034285 11.00000 0.02935 0.01655 = 0.04247 0.00209 0.00703 0.00663 AFIX 137 H24A 2 0.210124 0.491022 0.078376 11.00000 -1.50000 H24B 2 0.220705 0.428538 0.014600 11.00000 -1.50000 H24C 2 0.214312 0.515357 -0.007749 11.00000 -1.50000 AFIX 0 C25 1 0.296075 0.765993 0.262188 11.00000 0.02552 0.02217 = 0.01943 0.00615 0.00964 0.01056 C26 1 0.379552 0.901568 0.322643 11.00000 0.03658 0.02314 = 0.02227 -0.00068 0.00877 0.01125 C27 1 0.294627 0.868560 0.345524 11.00000 0.03705 0.03217 = 0.02346 0.00001 0.01168 0.01704 C28 1 0.459572 0.845483 0.236494 11.00000 0.02503 0.02418 = 0.02745 0.00346 0.01279 0.00681 AFIX 137 H28A 2 0.516923 0.850106 0.277379 11.00000 -1.50000 H28B 2 0.476598 0.896326 0.210359 11.00000 -1.50000 H28C 2 0.439365 0.795278 0.197929 11.00000 -1.50000 AFIX 0 C29 1 0.462318 0.987389 0.344139 11.00000 0.04626 0.02459 = 0.03688 -0.00511 0.01095 0.00826 AFIX 137 H29A 2 0.520960 0.982753 0.375662 11.00000 -1.50000 H29B 2 0.444023 1.024941 0.374579 11.00000 -1.50000 H29C 2 0.476308 1.010813 0.296288 11.00000 -1.50000 AFIX 0 C30 1 0.254759 0.906749 0.400393 11.00000 0.06129 0.05231 = 0.04192 -0.00425 0.02780 0.02881 AFIX 137 H30A 2 0.300792 0.965682 0.420201 11.00000 -1.50000 H30B 2 0.246318 0.874252 0.444488 11.00000 -1.50000 H30C 2 0.191103 0.905278 0.372362 11.00000 -1.50000 AFIX 0 C31 1 0.148980 0.727972 0.317612 11.00000 0.02675 0.04645 = 0.03103 0.01007 0.01657 0.01185 AFIX 137 H31A 2 0.152178 0.725136 0.373500 11.00000 -1.50000 H31B 2 0.131076 0.671216 0.290428 11.00000 -1.50000 H31C 2 0.099399 0.749119 0.295053 11.00000 -1.50000 AFIX 0 C32 1 0.377673 0.573785 0.270273 11.00000 0.03299 0.03360 = 0.03447 0.01665 0.01863 0.01888 C33 1 0.466854 0.553213 0.286552 11.00000 0.02847 0.02270 = 0.01964 0.00556 0.00897 0.01227 C34 1 0.620584 0.564101 0.321509 11.00000 0.02693 0.03094 = 0.02384 -0.00688 0.00118 0.01326 C35 1 0.559864 0.481028 0.314914 11.00000 0.02996 0.02794 = 0.02059 -0.00142 0.00264 0.01727 C36 1 0.597844 0.699966 0.306379 11.00000 0.03912 0.01835 = 0.04233 0.00029 0.01151 0.00732 AFIX 137 H36A 2 0.635905 0.727234 0.359819 11.00000 -1.50000 H36B 2 0.542301 0.716208 0.291275 11.00000 -1.50000 H36C 2 0.640015 0.718215 0.270030 11.00000 -1.50000 AFIX 0 C37 1 0.729715 0.606793 0.342741 11.00000 0.02673 0.04859 = 0.06122 -0.00832 -0.00195 0.00978 AFIX 137 H37A 2 0.757218 0.564611 0.354167 11.00000 -1.50000 H37B 2 0.752055 0.649361 0.389190 11.00000 -1.50000 H37C 2 0.751826 0.634557 0.298865 11.00000 -1.50000 AFIX 0 C38 1 0.583414 0.405487 0.327604 11.00000 0.04657 0.03644 = 0.03507 -0.00053 0.00214 0.02833 AFIX 137 H38A 2 0.549358 0.374522 0.365290 11.00000 -1.50000 H38B 2 0.654522 0.424241 0.348194 11.00000 -1.50000 H38C 2 0.561798 0.368178 0.277646 11.00000 -1.50000 AFIX 0 C39 1 0.376958 0.395534 0.274651 11.00000 0.03356 0.02364 = 0.04285 0.01084 0.00519 0.00521 AFIX 137 H39A 2 0.368640 0.370792 0.322985 11.00000 -1.50000 H39B 2 0.384179 0.355911 0.237458 11.00000 -1.50000 H39C 2 0.319198 0.406493 0.251366 11.00000 -1.50000 AFIX 0 C40 1 0.750314 0.271811 0.410343 11.00000 0.01810 0.01572 = 0.01345 0.00263 0.00428 0.00705 C41 1 0.664716 0.229454 0.435769 11.00000 0.01910 0.01598 = 0.01633 0.00155 0.00528 0.00462 AFIX 43 H41 2 0.619975 0.174454 0.409830 11.00000 -1.20000 AFIX 0 C42 1 0.643580 0.265617 0.497702 11.00000 0.01930 0.02355 = 0.01513 0.00324 0.00582 0.00831 C43 1 0.707017 0.345461 0.537980 11.00000 0.02350 0.02512 = 0.01490 -0.00224 0.00544 0.00898 AFIX 43 H43 2 0.692750 0.369904 0.580566 11.00000 -1.20000 AFIX 0 C44 1 0.792012 0.388378 0.513915 11.00000 0.02354 0.02079 = 0.01814 -0.00300 0.00330 0.00721 C45 1 0.813233 0.352154 0.451632 11.00000 0.01764 0.01776 = 0.01739 0.00180 0.00523 0.00492 AFIX 43 H45 2 0.872248 0.383057 0.436857 11.00000 -1.20000 AFIX 0 C46 1 0.547602 0.217217 0.517236 11.00000 0.02320 0.03128 = 0.02041 0.00168 0.00802 0.00827 C47 1 0.862839 0.475331 0.554118 11.00000 0.03017 0.03026 = 0.02954 -0.01124 0.00972 0.00218 C48 1 0.819784 0.160344 0.389902 11.00000 0.01764 0.01812 = 0.01481 0.00134 0.00827 0.00727 C49 1 0.910256 0.194245 0.446056 11.00000 0.01914 0.01979 = 0.02261 0.00113 0.00717 0.00571 AFIX 43 H49 2 0.949715 0.253372 0.452207 11.00000 -1.20000 AFIX 0 C50 1 0.944023 0.143902 0.493071 11.00000 0.01877 0.03052 = 0.02430 0.00142 0.00386 0.01089 C51 1 0.890983 0.057084 0.485392 11.00000 0.02390 0.03008 = 0.02382 0.00709 0.00796 0.01561 AFIX 43 H51 2 0.915210 0.022744 0.516648 11.00000 -1.20000 AFIX 0 C52 1 0.801022 0.022207 0.430228 11.00000 0.02348 0.01973 = 0.02295 0.00496 0.01193 0.01122 C53 1 0.766434 0.072940 0.384576 11.00000 0.01755 0.01858 = 0.01614 0.00211 0.00670 0.00644 AFIX 43 H53 2 0.703864 0.047105 0.348204 11.00000 -1.20000 AFIX 0 C54 1 1.040146 0.186724 0.554023 11.00000 0.02578 0.04176 = 0.04101 0.00167 -0.00157 0.01343 C55 1 0.738545 -0.070858 0.418323 11.00000 0.02998 0.02296 = 0.03557 0.01239 0.01179 0.01317 C56 1 0.681187 0.170448 0.269413 11.00000 0.01796 0.01118 = 0.01467 0.00425 0.00701 0.00153 C57 1 0.681687 0.106219 0.217760 11.00000 0.02334 0.01404 = 0.01621 0.00428 0.00785 0.00525 AFIX 43 H57 2 0.737355 0.092510 0.227356 11.00000 -1.20000 AFIX 0 C58 1 0.603670 0.062189 0.153268 11.00000 0.03072 0.01357 = 0.01482 0.00307 0.00857 0.00298 C59 1 0.522146 0.081966 0.135234 11.00000 0.02538 0.01761 = 0.01572 0.00209 0.00243 -0.00115 AFIX 43 H59 2 0.468739 0.051893 0.091111 11.00000 -1.20000 AFIX 0 C60 1 0.521173 0.146912 0.183606 11.00000 0.02028 0.01829 = 0.02064 0.00704 0.00483 0.00290 C61 1 0.598763 0.189705 0.249574 11.00000 0.02241 0.01228 = 0.01737 0.00276 0.00752 0.00432 AFIX 43 H61 2 0.595410 0.233336 0.282030 11.00000 -1.20000 AFIX 0 C62 1 0.609161 -0.005829 0.101733 11.00000 0.04007 0.01930 = 0.01991 -0.00036 0.00981 0.00549 C63 1 0.436623 0.172293 0.165716 11.00000 0.02301 0.03246 = 0.02831 0.00537 0.00178 0.00686 C64 1 0.856134 0.290145 0.301486 11.00000 0.01685 0.01416 = 0.01315 -0.00140 0.00318 0.00134 C65 1 0.843239 0.362702 0.278974 11.00000 0.01926 0.01668 = 0.01651 0.00094 0.00406 0.00365 AFIX 43 H65 2 0.791540 0.374109 0.291683 11.00000 -1.20000 AFIX 0 C66 1 0.903541 0.418401 0.238728 11.00000 0.02191 0.01829 = 0.01725 0.00333 0.00182 0.00192 C67 1 0.979426 0.403794 0.218211 11.00000 0.02328 0.02359 = 0.02102 0.00580 0.00852 0.00088 AFIX 43 H67 2 1.021183 0.442232 0.191202 11.00000 -1.20000 AFIX 0 C68 1 0.992448 0.331793 0.238195 11.00000 0.02141 0.02811 = 0.02612 0.00422 0.01209 0.00574 C69 1 0.932162 0.276227 0.279580 11.00000 0.02286 0.01710 = 0.02286 0.00359 0.00948 0.00606 AFIX 43 H69 2 0.943339 0.227599 0.293154 11.00000 -1.20000 AFIX 0 C70 1 0.887705 0.495807 0.218389 11.00000 0.03092 0.02478 = 0.03845 0.01561 0.01021 0.00610 C71 1 1.070902 0.311252 0.215814 11.00000 0.04106 0.04283 = 0.05220 0.01687 0.03148 0.01645 PART -1 C85 1 0.667513 0.657792 0.525117 10.50000 0.11899 0.06377 = 0.07994 0.01147 0.06307 0.01043 AFIX 137 H85A 2 0.669827 0.694295 0.570323 10.50000 -1.50000 H85B 2 0.664497 0.686492 0.478476 10.50000 -1.50000 H85C 2 0.726629 0.646078 0.535561 10.50000 -1.50000 AFIX 0 C82 1 0.577370 0.575252 0.511214 10.50000 0.11170 0.02513 = 0.04663 -0.00254 0.04734 0.01295 C81 1 0.590812 0.504539 0.533771 10.50000 0.11225 0.03865 = 0.06517 0.01356 0.06494 0.02463 AFIX 43 H81 2 0.655240 0.508973 0.556706 10.50000 -1.20000 AFIX 0 C80 1 0.511616 0.427069 0.523447 10.50000 0.06116 0.04115 = 0.04787 0.02126 0.03005 0.04534 AFIX 43 H80 2 0.523482 0.379341 0.539128 10.50000 -1.20000 AFIX 0 C79 1 0.416701 0.416377 0.491502 10.50000 0.07598 0.13201 = 0.06210 0.00765 0.02348 0.06459 AFIX 43 H79 2 0.363718 0.362453 0.485504 10.50000 -1.20000 AFIX 0 C84 1 0.399889 0.485614 0.468291 10.50000 0.08939 0.11991 = 0.04595 -0.01010 -0.00439 0.08420 AFIX 43 H84 2 0.335340 0.481294 0.446049 10.50000 -1.20000 AFIX 0 C83 1 0.481696 0.562231 0.478867 10.50000 0.11434 0.13440 = 0.04697 -0.03112 0.02373 0.05021 AFIX 43 H83 2 0.470163 0.609772 0.462158 10.50000 -1.20000 AFIX 0 C72 1 -0.170800 -0.193696 -0.047109 10.50000 0.08248 0.33042 = 0.13330 -0.07915 0.01283 0.11769 AFIX 33 H72A 2 -0.142227 -0.234078 -0.056554 10.50000 -1.50000 H72B 2 -0.206833 -0.210641 -0.006555 10.50000 -1.50000 H72C 2 -0.215954 -0.193259 -0.095766 10.50000 -1.50000 AFIX 0 C73 1 -0.087493 -0.103614 -0.019325 10.50000 0.13064 0.27621 = 0.06741 0.06558 0.01271 0.13602 C78 1 -0.126118 -0.042950 -0.004941 10.50000 0.11746 0.32971 = 0.04707 -0.02509 -0.02499 0.15419 AFIX 43 H78 2 -0.194379 -0.061168 -0.008466 10.50000 -1.20000 AFIX 0 C77 1 -0.062924 0.044855 0.014694 10.50000 0.24719 0.30348 = 0.06027 0.00065 -0.08963 0.12110 AFIX 43 H77 2 -0.087734 0.086128 0.023866 10.50000 -1.20000 AFIX 0 C76 1 0.042853 0.069393 0.020272 10.50000 0.25440 0.15050 = 0.14504 -0.05035 -0.08530 0.11091 AFIX 43 H76 2 0.083908 0.128102 0.025803 10.50000 -1.20000 AFIX 0 C75 1 0.087579 0.009689 0.017837 10.50000 0.21750 0.11458 = 0.13360 -0.01598 0.03805 0.06543 AFIX 43 H75 2 0.156627 0.025810 0.032987 10.50000 -1.20000 AFIX 0 C74 1 0.017379 -0.077093 -0.009857 10.50000 0.12065 0.14884 = 0.11826 0.02040 -0.00328 0.10948 AFIX 43 H74 2 0.040961 -0.118297 -0.022321 10.50000 -1.20000 AFIX 0 HKLF 4 REM NiuDe7_0m_a.res in P-1 REM R1 = 0.0418 for 14018 Fo > 4sig(Fo) and 0.0457 for all 15133 data REM 1069 parameters refined using 272 restraints END WGHT 0.0409 8.5371 REM Instructions for potential hydrogen bonds HTAB C36 O1 EQIV $1 -x+2, -y+1, -z+1 HTAB C37 F8_$1 HTAB C39 O2 REM Highest difference peak 1.237, deepest hole -0.808, 1-sigma level 0.074 Q1 1 0.2942 0.4977 0.2412 11.00000 0.05 1.24 Q2 1 0.8377 0.4908 0.1485 11.00000 0.05 1.22 Q3 1 0.8533 0.5276 0.2704 11.00000 0.05 1.05 Q4 1 -0.1582 -0.1026 -0.0120 11.00000 0.05 0.97 Q5 1 0.9634 0.5526 0.2089 11.00000 0.05 0.95 Q6 1 -0.1783 -0.1655 -0.0803 11.00000 0.05 0.93 Q7 1 -0.2092 -0.2540 -0.0487 11.00000 0.05 0.88 Q8 1 0.4445 0.2403 0.1975 11.00000 0.05 0.59 Q9 1 0.6968 -0.0807 0.4864 11.00000 0.05 0.57 Q10 1 0.5000 0.5000 0.5000 10.50000 0.05 0.54 Q11 1 0.8170 0.5292 0.5417 11.00000 0.05 0.52 Q12 1 0.3673 0.1193 0.1970 11.00000 0.05 0.52 Q13 1 0.3368 0.4063 0.4730 11.00000 0.05 0.50 Q14 1 0.6628 -0.1023 0.3599 11.00000 0.05 0.48 ; _shelx_res_checksum 11601 _shelx_fab_file ; -18 5 3 0.2318 0.0648 -18 5 4 0.1381 0.1183 -18 5 5 0.0646 -0.0351 -18 5 6 0.0223 -0.0696 -18 5 7 -0.5367 -0.0568 -18 6 2 -0.2793 -0.0758 -18 6 3 0.4508 0.0235 -18 6 4 0.6290 0.0864 -18 6 5 0.6195 0.0293 -18 6 6 0.1375 0.0758 -18 6 7 -0.6598 0.0083 -18 6 8 -0.3664 -0.0358 -18 7 1 0.0412 0.0267 -18 7 2 -0.5393 -0.0157 -18 7 3 -0.1988 0.0029 -18 7 4 0.1394 -0.0390 -18 7 5 0.7217 -0.0479 -18 7 6 0.4691 0.0133 -18 7 7 -0.5879 -0.0066 -18 7 8 -0.3962 0.0247 -18 8 1 0.3434 -0.0323 -18 8 2 -0.1118 0.0048 -18 8 3 -0.0648 0.0243 -18 8 4 -0.1762 0.0211 -18 8 5 0.5007 0.0187 -18 8 6 -0.0477 -0.0239 -18 8 7 -1.0669 -0.0253 -18 8 8 -0.0091 -0.0570 -18 9 1 0.1717 0.0595 -18 9 2 -0.2889 0.0129 -18 9 3 -0.1309 -0.0650 -18 9 4 0.3127 0.0001 -18 9 5 1.2643 0.0121 -18 9 6 -0.2254 0.0036 -18 9 7 -1.0796 0.0756 -18 9 8 0.3012 -0.0355 -18 10 1 0.4198 0.0374 -18 10 2 -0.5553 -0.0031 -18 10 3 -0.7408 -0.0186 -18 10 4 0.1096 0.0589 -18 10 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14 2 2 0.0440 -0.0336 14 2 3 -0.1368 -0.0133 14 2 4 0.1956 -0.0066 14 2 5 -0.0626 0.0783 14 3 0 0.4144 0.0410 14 3 1 -0.2279 0.0291 14 3 2 0.4147 0.0044 14 3 3 -0.1900 -0.0681 14 3 4 -0.0543 -0.1206 14 4 0 -0.1851 0.0420 14 4 1 -0.0963 0.0160 14 4 2 0.7209 0.0927 14 5 0 -0.3196 0.0219 15 -17 0 0.0461 0.0615 15 -17 1 -0.7686 0.0174 15 -16 0 -0.0181 0.0243 15 -16 1 -2.0015 0.0347 15 -16 2 -0.1282 0.0103 15 -16 3 1.4058 -0.0458 15 -15 0 -0.6115 0.0570 15 -15 1 -2.4912 0.1055 15 -15 2 1.1379 -0.0008 15 -15 3 1.3742 -0.0197 15 -15 4 -0.2563 0.0156 15 -15 5 -0.1834 -0.0831 15 -14 0 -1.9171 -0.0069 15 -14 1 -2.1616 0.0416 15 -14 2 1.8418 0.0342 15 -14 3 0.7957 0.0731 15 -14 4 -0.1004 -0.0108 15 -14 5 -0.3290 -0.0385 15 -14 6 0.4205 0.0728 15 -13 0 -2.6858 -0.0243 15 -13 1 -1.0076 0.0001 15 -13 2 1.3890 0.0366 15 -13 3 0.0070 0.0315 15 -13 4 -0.1556 -0.0712 15 -13 5 -0.6262 -0.0115 15 -13 6 0.6984 0.0640 15 -12 0 -2.3981 -0.0270 15 -12 1 0.2473 0.0084 15 -12 2 0.7629 -0.0000 15 -12 3 -0.1627 -0.0195 15 -12 4 -0.2773 -0.0694 15 -12 5 -0.4363 -0.0417 15 -12 6 0.8770 -0.0117 15 -12 7 -0.8298 -0.0315 15 -11 0 -1.7577 0.0421 15 -11 1 0.8776 0.0515 15 -11 2 0.6075 -0.0068 15 -11 3 0.2441 0.0235 15 -11 4 -0.4637 -0.0165 15 -11 5 -0.1763 -0.0351 15 -11 6 0.9204 -0.0027 15 -11 7 -0.7422 -0.0269 15 -10 0 -1.6031 0.0136 15 -10 1 0.5436 -0.0084 15 -10 2 0.5777 0.0040 15 -10 3 0.4370 0.0839 15 -10 4 -1.0466 0.0173 15 -10 5 0.0991 0.0197 15 -10 6 1.4045 0.0499 15 -10 7 -0.3710 0.0087 15 -10 8 -0.3832 0.0477 15 -9 0 -0.7878 -0.0024 15 -9 1 0.4085 -0.0543 15 -9 2 0.7256 -0.0356 15 -9 3 0.1182 -0.0225 15 -9 4 -1.9019 -0.0734 15 -9 5 0.1759 -0.0267 15 -9 6 1.1927 -0.0012 15 -9 7 -0.3466 0.0138 15 -9 8 0.1440 0.0470 15 -8 0 -0.0249 0.0058 15 -8 1 0.6254 0.0422 15 -8 2 0.9257 0.0497 15 -8 3 -0.1736 0.0277 15 -8 4 -1.3906 0.0028 15 -8 5 0.8246 -0.0333 15 -8 6 -0.0586 -0.0541 15 -8 7 -0.8493 -0.0128 15 -8 8 0.4450 -0.0064 15 -7 0 0.2674 -0.0029 15 -7 1 0.5444 0.0081 15 -7 2 0.5511 -0.0374 15 -7 3 -0.3851 0.0192 15 -7 4 0.0084 0.0719 15 -7 5 1.3227 0.0404 15 -7 6 -0.8308 0.0444 15 -7 7 -0.3064 0.0359 15 -7 8 0.3232 -0.0032 15 -6 0 0.2965 0.0283 15 -6 1 0.1681 0.0271 15 -6 2 -0.1439 -0.0392 15 -6 3 -0.3747 -0.0313 15 -6 4 0.7404 -0.0625 15 -6 5 0.8079 -0.0453 15 -6 6 -0.7855 0.0286 15 -6 7 0.3522 0.0138 15 -6 8 -0.2295 -0.0068 15 -5 0 -0.0177 -0.0229 15 -5 1 -0.1632 -0.0090 15 -5 2 -0.3116 0.0319 15 -5 3 -0.2813 0.0433 15 -5 4 0.1920 -0.0154 15 -5 5 -0.0602 -0.0057 15 -5 6 -0.3717 0.0210 15 -5 7 0.2691 -0.0036 15 -4 0 -0.1978 0.0056 15 -4 1 -0.3216 -0.0113 15 -4 2 0.1729 -0.0234 15 -4 3 0.1072 -0.0352 15 -4 4 0.0393 -0.0114 15 -4 5 -0.1496 0.0075 15 -4 6 -0.3555 0.0400 15 -4 7 -0.0998 0.0384 15 -3 0 0.0688 -0.0076 15 -3 1 -0.3537 0.0141 15 -3 2 0.0570 -0.0178 15 -3 3 -0.3528 -0.0210 15 -3 4 0.2091 -0.0187 15 -3 5 0.1359 -0.0790 15 -3 6 -0.3676 -0.0054 15 -2 0 0.3307 0.0095 15 -2 1 0.0630 -0.0163 15 -2 2 0.0904 -0.0271 15 -2 3 -0.6144 0.0407 15 -2 4 0.2794 0.0281 15 -2 5 -0.2877 -0.0527 15 -2 6 -0.6210 0.0203 15 -1 0 0.3110 0.0038 15 -1 1 0.0817 0.0001 15 -1 2 -0.0270 -0.0130 15 -1 3 -0.1952 0.0121 15 -1 4 0.7559 -0.0290 15 -1 5 -0.0866 -0.0577 15 0 0 0.4470 -0.0195 15 0 1 -0.0826 0.0360 15 0 2 -0.1263 0.0063 15 0 3 0.0014 0.0217 15 0 4 0.5271 -0.0135 15 1 0 0.2340 0.0253 15 1 1 -0.5244 0.0630 15 1 2 0.0340 -0.0392 15 1 3 0.1319 0.0001 15 2 0 0.1172 0.0646 15 2 1 -0.3064 0.0247 15 2 2 0.2889 -0.0424 15 3 0 -0.3137 0.0975 16 -16 0 -0.5745 0.0459 16 -15 0 -1.2890 0.0079 16 -15 1 -0.7536 -0.0084 16 -15 2 1.1114 0.0792 16 -14 0 -1.4617 -0.0371 16 -14 1 0.0570 -0.0623 16 -14 2 0.7015 0.0910 16 -14 3 -0.2083 0.0839 16 -13 0 -1.0059 -0.0403 16 -13 1 0.8003 -0.0356 16 -13 2 0.4492 0.0481 16 -13 3 -0.1466 0.0236 16 -13 4 -0.7416 -0.0790 16 -12 0 -0.5451 0.0205 16 -12 1 0.7969 0.0108 16 -12 2 0.6217 0.0150 16 -12 3 0.1721 0.0497 16 -12 4 -1.0771 -0.0554 16 -12 5 0.2786 -0.0972 16 -11 0 -0.6397 0.0241 16 -11 1 0.2270 0.0103 16 -11 2 0.9697 0.0608 16 -11 3 0.2862 0.1310 16 -11 4 -1.4203 -0.0346 16 -11 5 0.4967 -0.0320 16 -10 0 -0.5078 -0.0319 16 -10 1 -0.2166 -0.0861 16 -10 2 1.0193 -0.0194 16 -10 3 -0.1086 0.0188 16 -10 4 -1.6247 -0.0923 16 -10 5 0.7048 -0.0102 16 -10 6 0.6590 0.0535 16 -9 0 0.1255 0.0412 16 -9 1 0.0194 0.0403 16 -9 2 0.9378 0.0312 16 -9 3 -0.4545 -0.0154 16 -9 4 -0.9980 -0.0813 16 -9 5 0.9426 -0.0561 16 -9 6 -0.3118 -0.0272 16 -8 0 0.1815 -0.0000 16 -8 1 -0.0302 0.0252 16 -8 2 0.5395 0.0081 16 -8 3 -0.4739 0.0623 16 -8 4 0.2703 0.0619 16 -8 5 1.1578 0.0301 16 -8 6 -0.7885 0.0577 16 -7 0 0.1168 0.0353 16 -7 1 -0.3569 -0.0121 16 -7 2 0.0262 -0.0882 16 -7 3 -0.3583 -0.0519 16 -7 4 0.8021 -0.0799 16 -7 5 0.5928 -0.0090 16 -7 6 -0.4339 0.1026 16 -6 0 -0.1309 0.0086 16 -6 1 -0.4512 0.0271 16 -6 2 -0.1093 0.0446 16 -6 3 -0.2534 0.0046 16 -6 4 0.3759 -0.0987 16 -6 5 -0.2499 -0.0187 16 -5 0 -0.2268 -0.0058 16 -5 1 -0.2029 -0.0137 16 -5 2 0.2535 -0.0069 16 -5 3 0.1054 -0.0420 16 -5 4 0.1645 0.0012 16 -5 5 -0.4863 0.0671 16 -4 0 0.1093 0.0262 16 -4 1 -0.0396 0.0434 16 -4 2 0.1659 -0.0487 16 -4 3 0.0721 -0.1042 16 -4 4 0.3948 -0.0135 16 -4 5 -0.0985 -0.0326 16 -3 0 0.4318 -0.0050 16 -3 1 0.2314 0.0217 16 -3 2 -0.0361 -0.0368 16 -3 3 -0.3486 0.0124 16 -3 4 0.1010 0.0573 16 -2 0 0.3613 -0.0100 16 -2 1 0.2690 0.0114 16 -2 2 0.0102 -0.0529 16 -2 3 -0.0274 0.0126 16 -1 0 0.3440 -0.0530 16 -1 1 -0.0044 0.0481 16 -1 2 -0.2065 -0.0086 16 0 0 0.1119 -0.0146 16 0 1 -0.2804 0.0574 16 1 0 -0.0672 0.0461 17 -14 0 -0.1321 -0.0819 17 -13 0 -0.0565 -0.0418 17 -13 1 0.5547 -0.0268 17 -12 0 -0.1041 0.0067 17 -12 1 0.0056 0.0210 17 -12 2 1.0480 0.0790 17 -11 0 -0.2070 -0.0824 17 -11 1 -0.3157 -0.0728 17 -11 2 1.0357 0.0315 17 -11 3 -0.4424 0.0808 17 -10 0 0.1872 0.0191 17 -10 1 -0.1623 -0.0009 17 -10 2 0.5299 -0.0090 17 -10 3 -0.7862 -0.0418 17 -9 0 0.2833 0.0351 17 -9 1 -0.0460 0.0678 17 -9 2 0.0670 0.0642 17 -9 3 -0.5839 0.0700 17 -8 0 0.0644 0.0031 17 -8 1 -0.4173 -0.0549 17 -8 2 -0.2804 -0.0725 17 -8 3 -0.1841 -0.0225 17 -7 0 -0.0112 0.0427 17 -7 1 -0.5331 0.0438 17 -7 2 -0.3653 0.0246 17 -7 3 -0.0095 -0.0645 17 -6 0 -0.0730 -0.0260 17 -6 1 -0.2567 0.0337 17 -6 2 -0.0813 0.0436 17 -6 3 0.2742 -0.0252 17 -5 0 0.1835 0.0302 17 -5 1 -0.0850 0.0560 17 -5 2 0.0244 -0.0868 17 -4 0 0.3958 0.0140 17 -4 1 0.0042 0.0870 17 -4 2 -0.1229 -0.0521 17 -3 0 0.2713 -0.0170 17 -3 1 0.1457 0.0318 17 -2 0 0.2362 -0.0404 0 0 0 0.0 0.0 ; _shelx_fab_checksum 1681 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 Sn1 Sn 0.23815(2) 0.63946(2) 0.18304(2) 0.01989(6) Uani 1 1 d . . . . . B1 B 0.7773(2) 0.22327(17) 0.34242(16) 0.0153(5) Uani 1 1 d . . . . . F1 F 0.52554(13) 0.13374(11) 0.51351(11) 0.0368(4) Uani 1 1 d . . . . . F2 F 0.54527(12) 0.24416(11) 0.58889(10) 0.0330(4) Uani 1 1 d . . . . . F3 F 0.47187(12) 0.22375(13) 0.46649(11) 0.0409(5) Uani 1 1 d . . . . . F4 F 0.84402(17) 0.49821(16) 0.61888(15) 0.0777(9) Uani 1 1 d . . . . . F5 F 0.8654(2) 0.53419(13) 0.50724(16) 0.0772(8) Uani 1 1 d . . . . . F6 F 0.95466(14) 0.48218(14) 0.57438(14) 0.0585(6) Uani 1 1 d . . . . . F7 F 1.04009(16) 0.24810(16) 0.60304(13) 0.0611(7) Uani 1 1 d . . . . . F8 F 1.11574(13) 0.22414(13) 0.52190(13) 0.0462(5) Uani 1 1 d . . . . . F9 F 1.06355(15) 0.13333(15) 0.59829(14) 0.0627(7) Uani 1 1 d . . . . . F10 F 0.64963(15) -0.08766(12) 0.42858(16) 0.0557(6) Uani 1 1 d . . . . . F11 F 0.77650(16) -0.11418(13) 0.46463(15) 0.0596(6) Uani 1 1 d . . . . . F12 F 0.72252(19) -0.10674(12) 0.34507(13) 0.0581(6) Uani 1 1 d . . . . . F13 F 0.65407(15) -0.04955(11) 0.14305(11) 0.0411(5) Uani 1 1 d . . . . . F14 F 0.52024(14) -0.06286(10) 0.06151(10) 0.0372(4) Uani 1 1 d . . . . . F15 F 0.65833(17) 0.02475(12) 0.04767(12) 0.0502(6) Uani 1 1 d . . . . . F16 F 0.36649(17) 0.12666(14) 0.10400(16) 0.0729(8) Uani 1 1 d . . . . . F17 F 0.46308(15) 0.25200(12) 0.15156(16) 0.0582(6) Uani 1 1 d . . . . . F18 F 0.3962(2) 0.1688(3) 0.22495(17) 0.1048(13) Uani 1 1 d . . . . . F19 F 1.12175(17) 0.36683(16) 0.17463(16) 0.0642(7) Uani 1 1 d . . . . . F20 F 1.0337(2) 0.23537(17) 0.17213(19) 0.0820(9) Uani 1 1 d . . . . . F21 F 1.13645(17) 0.30815(18) 0.27747(16) 0.0668(7) Uani 1 1 d . . . . . F22 F 0.9131(3) 0.5201(2) 0.1545(2) 0.1274(17) Uani 1 1 d . . . . . F23 F 0.9376(3) 0.56116(15) 0.2715(2) 0.1147(15) Uani 1 1 d . . . . . F24 F 0.79637(17) 0.48604(16) 0.2065(2) 0.0858(10) Uani 1 1 d . . . . . O1 O 0.38367(14) 0.63640(12) 0.23404(11) 0.0239(4) Uani 1 1 d . . . . . O2 O 0.3105(2) 0.5326(2) 0.2977(2) 0.0718(10) Uani 1 1 d . . . . . N1 N 0.37901(16) 0.83766(14) 0.27191(13) 0.0211(5) Uani 1 1 d . . . . . N2 N 0.24522(17) 0.78553(15) 0.30841(13) 0.0242(5) Uani 1 1 d . . . . . N3 N 0.56087(17) 0.60748(14) 0.30341(13) 0.0240(5) Uani 1 1 d . . . . . N4 N 0.46493(17) 0.47536(14) 0.29280(13) 0.0230(5) Uani 1 1 d . . . . . C1 C 0.28284(18) 0.69412(15) 0.07762(14) 0.0169(5) Uani 1 1 d . . . . . C2 C 0.22915(18) 0.73951(15) 0.04157(15) 0.0176(5) Uani 1 1 d . . . . . C3 C 0.23531(19) 0.76416(16) -0.03222(15) 0.0216(5) Uani 1 1 d . . . . . H3 H 0.199119 0.795047 -0.055069 0.026 Uiso 1 1 calc R U . . . C4 C 0.2940(2) 0.74367(17) -0.07208(16) 0.0247(6) Uani 1 1 d . . . . . H4 H 0.298232 0.760369 -0.122289 0.030 Uiso 1 1 calc R U . . . C5 C 0.3465(2) 0.69878(16) -0.03846(16) 0.0229(5) Uani 1 1 d . . . . . H5 H 0.386770 0.684833 -0.065992 0.027 Uiso 1 1 calc R U . . . C6 C 0.34139(18) 0.67342(15) 0.03568(15) 0.0182(5) Uani 1 1 d . . . . . C7 C 0.15852(19) 0.75750(16) 0.07960(15) 0.0190(5) Uani 1 1 d . . . . . C8 C 0.1837(2) 0.83771(16) 0.12094(16) 0.0233(6) Uani 1 1 d . . . . . C9 C 0.1163(2) 0.85090(18) 0.15626(17) 0.0296(6) Uani 1 1 d . . . . . H9 H 0.134312 0.904662 0.185468 0.036 Uiso 1 1 calc R U . . . C10 C 0.0231(2) 0.7875(2) 0.15005(18) 0.0315(7) Uani 1 1 d . . . . . C11 C -0.0018(2) 0.70999(18) 0.10676(18) 0.0276(6) Uani 1 1 d . . . . . H11 H -0.065491 0.666552 0.101160 0.033 Uiso 1 1 calc R U . . . C12 C 0.0638(2) 0.69359(17) 0.07102(16) 0.0219(5) Uani 1 1 d . . . . . C13 C 0.2802(2) 0.91062(17) 0.12378(18) 0.0294(6) Uani 1 1 d . . . . . H13A H 0.329981 0.888655 0.121066 0.044 Uiso 1 1 calc R U . . . H13B H 0.301299 0.949181 0.172898 0.044 Uiso 1 1 calc R U . . . H13C H 0.271850 0.941360 0.079218 0.044 Uiso 1 1 calc R U . . . C14 C -0.0488(3) 0.8035(2) 0.1889(2) 0.0495(9) Uani 1 1 d . . . . . H14A H -0.012733 0.842933 0.237669 0.074 Uiso 1 1 calc R U . . . H14B H -0.093827 0.749781 0.200786 0.074 Uiso 1 1 calc R U . . . H14C H -0.086532 0.828141 0.153456 0.074 Uiso 1 1 calc R U . . . C15 C 0.0301(2) 0.60941(17) 0.02055(17) 0.0273(6) Uani 1 1 d . . . . . H15A H -0.031482 0.569448 0.030045 0.041 Uiso 1 1 calc R U . . . H15B H 0.080477 0.586811 0.033750 0.041 Uiso 1 1 calc R U . . . H15C H 0.019389 0.617350 -0.034877 0.041 Uiso 1 1 calc R U . . . C16 C 0.39816(19) 0.62110(16) 0.06378(14) 0.0187(5) Uani 1 1 d . . . . . C17 C 0.5014(2) 0.65859(16) 0.08593(15) 0.0211(5) Uani 1 1 d . . . . . C18 C 0.5533(2) 0.60814(18) 0.10538(16) 0.0244(6) Uani 1 1 d . . . . . H18 H 0.623084 0.634118 0.120583 0.029 Uiso 1 1 calc R U . . . C19 C 0.5056(2) 0.52087(18) 0.10314(15) 0.0243(6) Uani 1 1 d . . . . . C20 C 0.4042(2) 0.48477(17) 0.08155(15) 0.0226(5) Uani 1 1 d . . . . . H20 H 0.370607 0.425322 0.080315 0.027 Uiso 1 1 calc R U . . . C21 C 0.3493(2) 0.53308(16) 0.06138(15) 0.0215(5) Uani 1 1 d . . . . . C22 C 0.5585(2) 0.75259(18) 0.08776(19) 0.0301(6) Uani 1 1 d . . . . . H22A H 0.623722 0.770794 0.123882 0.045 Uiso 1 1 calc R U . . . H22B H 0.523213 0.783725 0.105596 0.045 Uiso 1 1 calc R U . . . H22C H 0.565730 0.764228 0.034989 0.045 Uiso 1 1 calc R U . . . C23 C 0.5633(3) 0.4666(2) 0.11894(18) 0.0328(7) Uani 1 1 d . . . . . H23A H 0.525890 0.416447 0.140559 0.049 Uiso 1 1 calc R U . . . H23B H 0.626457 0.499494 0.156686 0.049 Uiso 1 1 calc R U . . . H23C H 0.574895 0.448790 0.069828 0.049 Uiso 1 1 calc R U . . . C24 C 0.2390(2) 0.48807(18) 0.03429(19) 0.0307(6) Uani 1 1 d . . . . . H24A H 0.210124 0.491022 0.078376 0.046 Uiso 1 1 calc R U . . . H24B H 0.220705 0.428538 0.014600 0.046 Uiso 1 1 calc R U . . . H24C H 0.214312 0.515357 -0.007749 0.046 Uiso 1 1 calc R U . . . C25 C 0.2961(2) 0.76599(17) 0.26219(15) 0.0213(5) Uani 1 1 d . . . . . C26 C 0.3796(2) 0.90157(18) 0.32264(16) 0.0275(6) Uani 1 1 d . . . . . C27 C 0.2946(2) 0.86856(19) 0.34552(17) 0.0294(6) Uani 1 1 d . . . . . C28 C 0.4596(2) 0.84548(18) 0.23649(17) 0.0255(6) Uani 1 1 d . . . . . H28A H 0.516923 0.850106 0.277379 0.038 Uiso 1 1 calc R U . . . H28B H 0.476598 0.896326 0.210359 0.038 Uiso 1 1 calc R U . . . H28C H 0.439365 0.795278 0.197929 0.038 Uiso 1 1 calc R U . . . C29 C 0.4623(3) 0.98739(19) 0.3441(2) 0.0381(7) Uani 1 1 d . . . . . H29A H 0.520960 0.982753 0.375662 0.057 Uiso 1 1 calc R U . . . H29B H 0.444023 1.024941 0.374579 0.057 Uiso 1 1 calc R U . . . H29C H 0.476308 1.010813 0.296288 0.057 Uiso 1 1 calc R U . . . C30 C 0.2548(3) 0.9067(2) 0.4004(2) 0.0479(9) Uani 1 1 d . . . . . H30A H 0.300792 0.965682 0.420201 0.072 Uiso 1 1 calc R U . . . H30B H 0.246318 0.874252 0.444488 0.072 Uiso 1 1 calc R U . . . H30C H 0.191103 0.905278 0.372362 0.072 Uiso 1 1 calc R U . . . C31 C 0.1490(2) 0.7280(2) 0.31761(18) 0.0340(7) Uani 1 1 d . . . . . H31A H 0.152178 0.725136 0.373500 0.051 Uiso 1 1 calc R U . . . H31B H 0.131076 0.671216 0.290428 0.051 Uiso 1 1 calc R U . . . H31C H 0.099399 0.749119 0.295053 0.051 Uiso 1 1 calc R U . . . C32 C 0.3777(2) 0.57379(19) 0.27027(18) 0.0299(6) Uani 1 1 d . . . . . C33 C 0.4669(2) 0.55321(17) 0.28655(15) 0.0224(5) Uani 1 1 d . . . . . C34 C 0.6206(2) 0.56410(19) 0.32151(17) 0.0280(6) Uani 1 1 d . . . . . C35 C 0.5599(2) 0.48103(18) 0.31491(16) 0.0252(6) Uani 1 1 d . . . . . C36 C 0.5978(2) 0.69997(18) 0.3064(2) 0.0346(7) Uani 1 1 d . . . . . H36A H 0.635905 0.727234 0.359819 0.052 Uiso 1 1 calc R U . . . H36B H 0.542301 0.716208 0.291275 0.052 Uiso 1 1 calc R U . . . H36C H 0.640015 0.718215 0.270030 0.052 Uiso 1 1 calc R U . . . C37 C 0.7297(2) 0.6068(2) 0.3427(2) 0.0500(9) Uani 1 1 d . . . . . H37A H 0.757218 0.564611 0.354167 0.075 Uiso 1 1 calc R U . . . H37B H 0.752055 0.649361 0.389190 0.075 Uiso 1 1 calc R U . . . H37C H 0.751826 0.634557 0.298865 0.075 Uiso 1 1 calc R U . . . C38 C 0.5834(3) 0.4055(2) 0.32760(19) 0.0373(7) Uani 1 1 d . . . . . H38A H 0.549358 0.374522 0.365290 0.056 Uiso 1 1 calc R U . . . H38B H 0.654522 0.424241 0.348194 0.056 Uiso 1 1 calc R U . . . H38C H 0.561798 0.368178 0.277646 0.056 Uiso 1 1 calc R U . . . C39 C 0.3770(2) 0.39553(19) 0.2747(2) 0.0359(7) Uani 1 1 d . . . . . H39A H 0.368640 0.370792 0.322985 0.054 Uiso 1 1 calc R U . . . H39B H 0.384179 0.355911 0.237458 0.054 Uiso 1 1 calc R U . . . H39C H 0.319198 0.406493 0.251366 0.054 Uiso 1 1 calc R U . . . C40 C 0.75031(18) 0.27181(15) 0.41034(14) 0.0156(5) Uani 1 1 d . . . . . C41 C 0.66472(18) 0.22945(16) 0.43577(14) 0.0178(5) Uani 1 1 d . . . . . H41 H 0.619975 0.174454 0.409830 0.021 Uiso 1 1 calc R U . . . C42 C 0.64358(18) 0.26562(17) 0.49770(14) 0.0192(5) Uani 1 1 d . . . . . C43 C 0.70702(19) 0.34546(17) 0.53798(15) 0.0215(5) Uani 1 1 d . . . . . H43 H 0.692750 0.369904 0.580566 0.026 Uiso 1 1 calc R U . . . C44 C 0.79201(19) 0.38838(17) 0.51392(15) 0.0219(5) Uani 1 1 d . . . . . C45 C 0.81323(18) 0.35215(16) 0.45163(14) 0.0182(5) Uani 1 1 d . . . . . H45 H 0.872248 0.383057 0.436857 0.022 Uiso 1 1 calc R U . . . C46 C 0.5476(2) 0.21722(18) 0.51724(16) 0.0255(6) Uani 1 1 d . . . . . C47 C 0.8628(2) 0.4753(2) 0.55412(18) 0.0333(7) Uani 1 1 d . . . . . C48 C 0.81978(18) 0.16034(16) 0.38990(14) 0.0162(5) Uani 1 1 d . . . . . C49 C 0.91026(19) 0.19424(17) 0.44606(15) 0.0210(5) Uani 1 1 d . . . . . H49 H 0.949715 0.253372 0.452207 0.025 Uiso 1 1 calc R U . . . C50 C 0.94402(19) 0.14390(18) 0.49307(16) 0.0246(6) Uani 1 1 d . . . . . C51 C 0.8910(2) 0.05708(18) 0.48539(16) 0.0240(6) Uani 1 1 d . . . . . H51 H 0.915210 0.022744 0.516648 0.029 Uiso 1 1 calc R U . . . C52 C 0.80102(19) 0.02221(16) 0.43023(15) 0.0202(5) Uani 1 1 d . . . . . C53 C 0.76643(18) 0.07294(16) 0.38458(14) 0.0173(5) Uani 1 1 d . . . . . H53 H 0.703864 0.047105 0.348204 0.021 Uiso 1 1 calc R U . . . C54 C 1.0401(2) 0.1867(2) 0.5540(2) 0.0381(7) Uani 1 1 d . . . . . C55 C 0.7385(2) -0.07086(18) 0.41832(18) 0.0279(6) Uani 1 1 d . . . . . C56 C 0.68119(17) 0.17045(15) 0.26941(14) 0.0154(5) Uani 1 1 d . . . . . C57 C 0.68169(19) 0.10622(15) 0.21776(14) 0.0181(5) Uani 1 1 d . . . . . H57 H 0.737355 0.092510 0.227356 0.022 Uiso 1 1 calc R U . . . C58 C 0.6037(2) 0.06219(16) 0.15327(15) 0.0211(5) Uani 1 1 d . . . . . C59 C 0.5221(2) 0.08197(16) 0.13523(15) 0.0232(6) Uani 1 1 d . . . . . H59 H 0.468739 0.051893 0.091111 0.028 Uiso 1 1 calc R U . . . C60 C 0.52117(19) 0.14691(16) 0.18361(15) 0.0212(5) Uani 1 1 d . . . . . C61 C 0.59876(18) 0.18970(15) 0.24957(14) 0.0178(5) Uani 1 1 d . . . . . H61 H 0.595410 0.233336 0.282030 0.021 Uiso 1 1 calc R U . . . C62 C 0.6092(2) -0.00583(17) 0.10173(16) 0.0282(6) Uani 1 1 d . . . . . C63 C 0.4366(2) 0.17229(19) 0.16572(17) 0.0301(6) Uani 1 1 d . . . . . C64 C 0.85613(18) 0.29014(15) 0.30149(14) 0.0165(5) Uani 1 1 d . . . . . C65 C 0.84324(18) 0.36270(16) 0.27897(14) 0.0188(5) Uani 1 1 d . . . . . H65 H 0.791540 0.374109 0.291683 0.023 Uiso 1 1 calc R U . . . C66 C 0.90354(19) 0.41840(16) 0.23873(15) 0.0216(5) Uani 1 1 d . . . . . C67 C 0.9794(2) 0.40379(17) 0.21821(16) 0.0248(6) Uani 1 1 d . . . . . H67 H 1.021183 0.442232 0.191202 0.030 Uiso 1 1 calc R U . . . C68 C 0.9924(2) 0.33179(18) 0.23820(16) 0.0256(6) Uani 1 1 d . . . . . C69 C 0.93216(19) 0.27623(16) 0.27958(15) 0.0210(5) Uani 1 1 d . . . . . H69 H 0.943339 0.227599 0.293154 0.025 Uiso 1 1 calc R U . . . C70 C 0.8877(2) 0.49581(19) 0.21839(19) 0.0324(7) Uani 1 1 d . . . . . C71 C 1.0709(3) 0.3113(2) 0.2158(2) 0.0419(8) Uani 1 1 d . . . . . C85 C 0.6675(9) 0.6578(6) 0.5251(6) 0.090(4) Uani 0.5 1 d D U P A -1 H85A H 0.669827 0.694295 0.570323 0.135 Uiso 0.5 1 calc R U P A -1 H85B H 0.664497 0.686492 0.478476 0.135 Uiso 0.5 1 calc R U P A -1 H85C H 0.726629 0.646078 0.535561 0.135 Uiso 0.5 1 calc R U P A -1 C82 C 0.5774(10) 0.5753(6) 0.5112(7) 0.062(4) Uani 0.5 1 d D U P A -1 C81 C 0.5908(10) 0.5045(7) 0.5338(10) 0.067(4) Uani 0.5 1 d D U P A -1 H81 H 0.655240 0.508973 0.556706 0.080 Uiso 0.5 1 calc R U P A -1 C80 C 0.5116(7) 0.4271(6) 0.5234(9) 0.039(3) Uani 0.5 1 d D U P A -1 H80 H 0.523482 0.379341 0.539128 0.047 Uiso 0.5 1 calc R U P A -1 C79 C 0.4167(9) 0.4164(10) 0.4915(10) 0.082(5) Uani 0.5 1 d D U P A -1 H79 H 0.363718 0.362453 0.485504 0.099 Uiso 0.5 1 calc R U P A -1 C84 C 0.3999(10) 0.4856(9) 0.4683(10) 0.076(5) Uani 0.5 1 d D U P A -1 H84 H 0.335340 0.481294 0.446049 0.091 Uiso 0.5 1 calc R U P A -1 C83 C 0.4817(11) 0.5622(10) 0.4789(11) 0.100(5) Uani 0.5 1 d D U P A -1 H83 H 0.470163 0.609772 0.462158 0.119 Uiso 0.5 1 calc R U P A -1 C72 C -0.1708(9) -0.1937(11) -0.0471(8) 0.177(8) Uani 0.5 1 d D U P B -1 H72A H -0.142227 -0.234078 -0.056554 0.266 Uiso 0.5 1 calc R U P B -1 H72B H -0.206833 -0.210641 -0.006555 0.266 Uiso 0.5 1 calc R U P B -1 H72C H -0.215954 -0.193259 -0.095766 0.266 Uiso 0.5 1 calc R U P B -1 C73 C -0.0875(10) -0.1036(11) -0.0193(7) 0.142(6) Uani 0.5 1 d D U P B -1 C78 C -0.1261(11) -0.0430(11) -0.0049(9) 0.154(7) Uani 0.5 1 d D U P B -1 H78 H -0.194379 -0.061168 -0.008466 0.185 Uiso 0.5 1 calc R U P B -1 C77 C -0.0629(15) 0.0449(12) 0.0147(11) 0.223(10) Uani 0.5 1 d D U P B -1 H77 H -0.087734 0.086128 0.023866 0.267 Uiso 0.5 1 calc R U P B -1 C76 C 0.0429(15) 0.0694(11) 0.0203(15) 0.199(10) Uani 0.5 1 d D U P B -1 H76 H 0.083908 0.128102 0.025803 0.239 Uiso 0.5 1 calc R U P B -1 C75 C 0.0876(13) 0.0097(11) 0.0178(14) 0.158(8) Uani 0.5 1 d D U P B -1 H75 H 0.156627 0.025810 0.032987 0.190 Uiso 0.5 1 calc R U P B -1 C74 C 0.0174(9) -0.0771(9) -0.0099(12) 0.117(5) Uani 0.5 1 d D U P B -1 H74 H 0.040961 -0.118297 -0.022321 0.141 Uiso 0.5 1 calc R U P B -1 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 Sn1 0.02292(10) 0.01549(10) 0.01986(10) 0.00540(7) 0.00685(7) 0.00529(7) B1 0.0165(13) 0.0132(13) 0.0145(13) 0.0009(10) 0.0051(10) 0.0038(10) F1 0.0377(10) 0.0260(9) 0.0431(10) 0.0043(8) 0.0250(8) 0.0015(7) F2 0.0332(9) 0.0426(10) 0.0245(8) 0.0031(7) 0.0184(7) 0.0112(8) F3 0.0201(8) 0.0643(13) 0.0357(10) 0.0119(9) 0.0086(7) 0.0130(8) F4 0.0580(14) 0.0669(16) 0.0691(16) -0.0523(13) 0.0380(12) -0.0207(12) F5 0.106(2) 0.0201(10) 0.0713(17) -0.0037(10) -0.0023(15) 0.0032(12) F6 0.0274(10) 0.0523(13) 0.0670(15) -0.0299(11) 0.0019(10) -0.0048(9) F7 0.0416(12) 0.0795(16) 0.0468(12) -0.0297(12) -0.0156(10) 0.0265(11) F8 0.0190(9) 0.0453(11) 0.0629(13) 0.0027(10) 0.0006(8) 0.0066(8) F9 0.0378(11) 0.0663(15) 0.0646(15) 0.0237(12) -0.0160(10) 0.0145(11) F10 0.0374(11) 0.0285(10) 0.1071(19) 0.0195(11) 0.0382(12) 0.0081(8) F11 0.0545(13) 0.0301(10) 0.0848(17) 0.0283(11) -0.0032(12) 0.0162(10) F12 0.0880(17) 0.0199(9) 0.0502(13) -0.0025(9) 0.0245(12) 0.0020(10) F13 0.0563(12) 0.0270(9) 0.0373(10) -0.0110(8) -0.0010(9) 0.0224(9) F14 0.0478(11) 0.0213(8) 0.0267(9) -0.0094(7) 0.0005(8) 0.0033(8) F15 0.0762(15) 0.0293(10) 0.0419(11) -0.0039(8) 0.0410(11) 0.0054(10) F16 0.0492(13) 0.0445(13) 0.0947(19) -0.0261(12) -0.0451(13) 0.0240(11) F17 0.0376(11) 0.0270(10) 0.1045(19) 0.0040(11) 0.0018(11) 0.0163(9) F18 0.0724(18) 0.233(4) 0.0767(18) 0.083(2) 0.0512(15) 0.110(2) F19 0.0569(14) 0.0814(17) 0.0878(18) 0.0509(14) 0.0594(13) 0.0378(13) F20 0.0746(17) 0.0645(16) 0.121(2) -0.0129(16) 0.0659(17) 0.0246(14) F21 0.0513(13) 0.0985(19) 0.0858(18) 0.0505(15) 0.0412(13) 0.0512(14) F22 0.233(4) 0.134(3) 0.135(3) 0.120(3) 0.137(3) 0.143(3) F23 0.123(3) 0.0282(13) 0.143(3) -0.0186(15) -0.068(2) 0.0350(15) F24 0.0426(13) 0.0505(14) 0.173(3) 0.0568(17) 0.0216(16) 0.0265(11) O1 0.0285(10) 0.0206(9) 0.0233(10) 0.0047(8) 0.0048(8) 0.0114(8) O2 0.0539(17) 0.092(2) 0.114(3) 0.082(2) 0.0558(18) 0.0515(17) N1 0.0246(11) 0.0199(11) 0.0194(11) 0.0031(9) 0.0094(9) 0.0076(9) N2 0.0258(12) 0.0302(13) 0.0195(11) 0.0056(9) 0.0107(9) 0.0116(10) N3 0.0286(12) 0.0189(11) 0.0243(12) -0.0009(9) 0.0080(10) 0.0092(10) N4 0.0250(12) 0.0204(11) 0.0234(11) 0.0039(9) 0.0052(9) 0.0094(9) C1 0.0202(12) 0.0113(11) 0.0171(12) 0.0013(9) 0.0049(10) 0.0044(9) C2 0.0198(12) 0.0117(11) 0.0188(12) 0.0000(9) 0.0045(10) 0.0042(10) C3 0.0251(13) 0.0165(12) 0.0229(13) 0.0053(10) 0.0054(11) 0.0084(10) C4 0.0367(15) 0.0190(13) 0.0188(13) 0.0064(10) 0.0106(11) 0.0094(12) C5 0.0303(14) 0.0193(13) 0.0227(13) 0.0033(10) 0.0140(11) 0.0101(11) C6 0.0213(12) 0.0127(12) 0.0196(12) 0.0018(9) 0.0064(10) 0.0054(10) C7 0.0232(13) 0.0168(12) 0.0189(12) 0.0072(10) 0.0048(10) 0.0098(10) C8 0.0338(15) 0.0165(13) 0.0227(13) 0.0062(10) 0.0095(11) 0.0117(11) C9 0.0453(17) 0.0220(14) 0.0309(15) 0.0057(12) 0.0166(13) 0.0197(13) C10 0.0405(17) 0.0331(16) 0.0364(16) 0.0146(13) 0.0207(14) 0.0245(14) C11 0.0258(14) 0.0256(14) 0.0352(16) 0.0105(12) 0.0113(12) 0.0120(12) C12 0.0253(13) 0.0194(13) 0.0239(13) 0.0068(11) 0.0077(11) 0.0110(11) C13 0.0372(16) 0.0163(13) 0.0310(15) 0.0017(11) 0.0103(13) 0.0063(12) C14 0.060(2) 0.050(2) 0.062(2) 0.0150(18) 0.039(2) 0.0351(19) C15 0.0243(14) 0.0216(14) 0.0314(15) 0.0016(12) 0.0057(12) 0.0054(11) C16 0.0262(13) 0.0169(12) 0.0165(12) 0.0020(10) 0.0080(10) 0.0110(10) C17 0.0276(14) 0.0197(13) 0.0190(12) 0.0026(10) 0.0107(11) 0.0102(11) C18 0.0273(14) 0.0299(15) 0.0208(13) 0.0024(11) 0.0092(11) 0.0151(12) C19 0.0377(15) 0.0276(14) 0.0166(12) 0.0039(11) 0.0104(11) 0.0208(12) C20 0.0377(15) 0.0172(13) 0.0185(13) 0.0042(10) 0.0119(11) 0.0143(11) C21 0.0298(14) 0.0187(13) 0.0174(12) 0.0021(10) 0.0100(11) 0.0093(11) C22 0.0264(14) 0.0229(14) 0.0403(17) 0.0035(12) 0.0135(13) 0.0067(12) C23 0.0510(19) 0.0372(17) 0.0261(15) 0.0071(13) 0.0139(13) 0.0321(15) C24 0.0293(15) 0.0166(13) 0.0425(17) 0.0021(12) 0.0070(13) 0.0066(11) C25 0.0255(13) 0.0222(13) 0.0194(13) 0.0062(10) 0.0096(10) 0.0106(11) C26 0.0366(16) 0.0231(14) 0.0223(14) -0.0007(11) 0.0088(12) 0.0112(12) C27 0.0370(16) 0.0322(16) 0.0235(14) 0.0000(12) 0.0117(12) 0.0170(13) C28 0.0250(14) 0.0242(14) 0.0274(14) 0.0035(11) 0.0128(11) 0.0068(11) C29 0.0463(19) 0.0246(16) 0.0369(17) -0.0051(13) 0.0109(15) 0.0083(14) C30 0.061(2) 0.052(2) 0.042(2) -0.0043(16) 0.0278(18) 0.0288(19) C31 0.0268(15) 0.0464(19) 0.0310(16) 0.0101(14) 0.0166(13) 0.0119(14) C32 0.0330(16) 0.0336(16) 0.0345(16) 0.0166(13) 0.0186(13) 0.0189(13) C33 0.0285(14) 0.0227(13) 0.0196(13) 0.0056(10) 0.0090(11) 0.0123(11) C34 0.0269(14) 0.0309(15) 0.0238(14) -0.0069(12) 0.0012(11) 0.0133(12) C35 0.0300(14) 0.0279(15) 0.0206(13) -0.0014(11) 0.0026(11) 0.0173(12) C36 0.0391(17) 0.0184(14) 0.0423(18) 0.0003(12) 0.0115(14) 0.0073(13) C37 0.0267(17) 0.049(2) 0.061(2) -0.0083(18) -0.0019(16) 0.0098(15) C38 0.0466(19) 0.0364(17) 0.0351(17) -0.0005(14) 0.0021(14) 0.0283(15) C39 0.0336(16) 0.0236(15) 0.0429(18) 0.0108(13) 0.0052(14) 0.0052(13) C40 0.0181(12) 0.0157(12) 0.0135(11) 0.0026(9) 0.0043(9) 0.0070(10) C41 0.0191(12) 0.0160(12) 0.0163(12) 0.0015(9) 0.0053(10) 0.0046(10) C42 0.0193(12) 0.0235(13) 0.0151(12) 0.0032(10) 0.0058(10) 0.0083(10) C43 0.0235(13) 0.0251(14) 0.0149(12) -0.0022(10) 0.0054(10) 0.0090(11) C44 0.0235(13) 0.0208(13) 0.0181(12) -0.0030(10) 0.0033(10) 0.0072(11) C45 0.0176(12) 0.0178(12) 0.0174(12) 0.0018(10) 0.0052(10) 0.0049(10) C46 0.0232(13) 0.0313(15) 0.0204(13) 0.0017(11) 0.0080(11) 0.0083(12) C47 0.0302(16) 0.0303(16) 0.0295(15) -0.0112(13) 0.0097(12) 0.0022(13) C48 0.0176(12) 0.0181(12) 0.0148(11) 0.0013(9) 0.0083(9) 0.0073(10) C49 0.0191(12) 0.0198(13) 0.0226(13) 0.0011(10) 0.0072(10) 0.0057(10) C50 0.0188(13) 0.0305(15) 0.0243(14) 0.0014(11) 0.0039(11) 0.0109(11) C51 0.0239(13) 0.0301(15) 0.0238(13) 0.0071(11) 0.0080(11) 0.0156(12) C52 0.0235(13) 0.0197(13) 0.0229(13) 0.0050(10) 0.0119(11) 0.0112(11) C53 0.0176(12) 0.0186(12) 0.0161(12) 0.0021(9) 0.0067(9) 0.0064(10) C54 0.0258(15) 0.0418(19) 0.0410(18) 0.0017(15) -0.0016(13) 0.0134(14) C55 0.0300(15) 0.0230(14) 0.0356(16) 0.0124(12) 0.0118(12) 0.0132(12) C56 0.0180(12) 0.0112(11) 0.0147(11) 0.0042(9) 0.0070(9) 0.0015(9) C57 0.0233(13) 0.0140(12) 0.0162(12) 0.0043(9) 0.0078(10) 0.0052(10) C58 0.0307(14) 0.0136(12) 0.0148(12) 0.0031(10) 0.0086(10) 0.0030(10) C59 0.0254(13) 0.0176(13) 0.0157(12) 0.0021(10) 0.0024(10) -0.0012(11) C60 0.0203(12) 0.0183(13) 0.0206(13) 0.0070(10) 0.0048(10) 0.0029(10) C61 0.0224(12) 0.0123(11) 0.0174(12) 0.0028(9) 0.0075(10) 0.0043(10) C62 0.0401(16) 0.0193(14) 0.0199(13) -0.0004(11) 0.0098(12) 0.0055(12) C63 0.0230(14) 0.0325(16) 0.0283(15) 0.0054(12) 0.0018(12) 0.0069(12) C64 0.0169(12) 0.0142(12) 0.0132(11) -0.0014(9) 0.0032(9) 0.0013(9) C65 0.0193(12) 0.0167(12) 0.0165(12) 0.0009(10) 0.0041(10) 0.0036(10) C66 0.0219(13) 0.0183(13) 0.0172(12) 0.0033(10) 0.0018(10) 0.0019(10) C67 0.0233(13) 0.0236(14) 0.0210(13) 0.0058(11) 0.0085(11) 0.0009(11) C68 0.0214(13) 0.0281(15) 0.0261(14) 0.0042(11) 0.0121(11) 0.0057(11) C69 0.0229(13) 0.0171(12) 0.0229(13) 0.0036(10) 0.0095(11) 0.0061(10) C70 0.0309(15) 0.0248(15) 0.0384(17) 0.0156(13) 0.0102(13) 0.0061(12) C71 0.0411(19) 0.043(2) 0.052(2) 0.0169(16) 0.0315(17) 0.0164(16) C85 0.119(8) 0.064(6) 0.080(7) 0.011(5) 0.063(7) 0.010(6) C82 0.112(8) 0.025(4) 0.047(8) -0.003(4) 0.047(6) 0.013(5) C81 0.112(8) 0.039(5) 0.065(9) 0.014(5) 0.065(7) 0.025(5) C80 0.061(5) 0.041(4) 0.048(7) 0.021(5) 0.030(5) 0.045(4) C79 0.076(7) 0.132(12) 0.062(11) 0.008(9) 0.023(7) 0.065(8) C84 0.089(7) 0.120(12) 0.046(9) -0.010(7) -0.004(7) 0.084(7) C83 0.114(9) 0.134(11) 0.047(9) -0.031(9) 0.024(8) 0.050(8) C72 0.082(8) 0.330(19) 0.133(13) -0.079(15) 0.013(9) 0.118(10) C73 0.131(9) 0.276(16) 0.067(8) 0.066(10) 0.013(8) 0.136(10) C78 0.117(11) 0.330(19) 0.047(7) -0.025(11) -0.025(8) 0.154(12) C77 0.247(19) 0.303(19) 0.060(10) 0.001(12) -0.090(12) 0.121(16) C76 0.254(18) 0.150(14) 0.145(16) -0.050(13) -0.085(15) 0.111(13) C75 0.217(16) 0.115(11) 0.134(17) -0.016(11) 0.038(14) 0.065(10) C74 0.121(9) 0.149(10) 0.118(12) 0.020(9) -0.003(9) 0.109(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' 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 5.00 -2.00 2.00 0.1050 -2.00 5.00 1.00 0.1890 -3.00 0.00 -2.00 0.0820 1.00 -5.00 -1.00 0.1890 -1.00 -1.00 5.00 0.1370 1.00 1.00 -5.00 0.1340 1.00 3.00 -5.00 0.1290 -1.00 0.00 0.00 0.0770 5.00 -3.00 -1.00 0.0760 1.00 0.00 0.00 0.0990 1.00 -1.00 1.00 0.1290 2.00 1.00 3.00 0.1950 -4.00 1.00 4.00 0.0970 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 Sn1 C1 93.38(8) . . ? O1 Sn1 C25 86.41(8) . . ? C1 Sn1 C25 96.30(9) . . ? C48 B1 C40 103.43(19) . . ? C56 B1 C40 112.2(2) . . ? C56 B1 C48 112.0(2) . . ? C64 B1 C40 112.0(2) . . ? C64 B1 C48 113.2(2) . . ? C64 B1 C56 104.37(19) . . ? C32 O1 Sn1 113.30(18) . . ? C25 N1 C26 111.4(2) . . ? C25 N1 C28 124.4(2) . . ? C26 N1 C28 124.2(2) . . ? C25 N2 C27 111.3(2) . . ? C25 N2 C31 125.2(2) . . ? C27 N2 C31 123.4(2) . . ? C33 N3 C34 109.8(2) . . ? C33 N3 C36 126.2(2) . . ? C34 N3 C36 124.0(2) . . ? C33 N4 C35 109.4(2) . . ? C33 N4 C39 126.1(2) . . ? C35 N4 C39 124.4(2) . . ? C2 C1 Sn1 114.45(17) . . ? C6 C1 Sn1 126.62(18) . . ? C6 C1 C2 117.5(2) . . ? C1 C2 C7 120.6(2) . . ? C3 C2 C1 121.4(2) . . ? C3 C2 C7 117.9(2) . . ? C2 C3 H3 119.9 . . ? C4 C3 C2 120.1(2) . . ? C4 C3 H3 119.9 . . ? C3 C4 H4 120.2 . . ? C5 C4 C3 119.6(2) . . ? C5 C4 H4 120.2 . . ? C4 C5 H5 119.4 . . ? C4 C5 C6 121.2(2) . . ? C6 C5 H5 119.4 . . ? C1 C6 C16 123.9(2) . . ? C5 C6 C1 120.2(2) . . ? C5 C6 C16 115.8(2) . . ? C8 C7 C2 121.4(2) . . ? C8 C7 C12 119.4(2) . . ? C12 C7 C2 119.2(2) . . ? C7 C8 C13 120.9(2) . . ? C9 C8 C7 119.3(3) . . ? C9 C8 C13 119.7(2) . . ? C8 C9 H9 119.0 . . ? C8 C9 C10 122.0(3) . . ? C10 C9 H9 119.0 . . ? C9 C10 C14 120.9(3) . . ? C11 C10 C9 118.0(3) . . ? C11 C10 C14 121.0(3) . . ? C10 C11 H11 119.0 . . ? C10 C11 C12 122.0(3) . . ? C12 C11 H11 119.0 . . ? C7 C12 C15 121.2(2) . . ? C11 C12 C7 119.3(2) . . ? C11 C12 C15 119.4(2) . . ? C8 C13 H13A 109.5 . . ? C8 C13 H13B 109.5 . . ? C8 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C10 C14 H14A 109.5 . . ? C10 C14 H14B 109.5 . . ? C10 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C12 C15 H15A 109.5 . . ? C12 C15 H15B 109.5 . . ? C12 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 C6 120.2(2) . . ? C21 C16 C6 120.5(2) . . ? C21 C16 C17 119.0(2) . . ? C16 C17 C22 121.6(2) . . ? C18 C17 C16 119.7(2) . . ? C18 C17 C22 118.7(2) . . ? C17 C18 H18 119.1 . . ? C19 C18 C17 121.8(3) . . ? C19 C18 H18 119.1 . . ? C18 C19 C23 120.9(3) . . ? C20 C19 C18 118.0(2) . . ? C20 C19 C23 121.0(3) . . ? C19 C20 H20 119.0 . . ? C19 C20 C21 122.0(2) . . ? C21 C20 H20 119.0 . . ? C16 C21 C24 121.8(2) . . ? C20 C21 C16 119.5(2) . . ? C20 C21 C24 118.7(2) . . ? C17 C22 H22A 109.5 . . ? C17 C22 H22B 109.5 . . ? C17 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C19 C23 H23A 109.5 . . ? C19 C23 H23B 109.5 . . ? C19 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? N1 C25 Sn1 131.85(18) . . ? N2 C25 Sn1 123.64(19) . . ? N2 C25 N1 104.4(2) . . ? N1 C26 C29 122.8(3) . . ? C27 C26 N1 106.3(2) . . ? C27 C26 C29 130.9(3) . . ? N2 C27 C30 122.5(3) . . ? C26 C27 N2 106.6(2) . . ? C26 C27 C30 131.0(3) . . ? N1 C28 H28A 109.5 . . ? N1 C28 H28B 109.5 . . ? N1 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C26 C29 H29A 109.5 . . ? C26 C29 H29B 109.5 . . ? C26 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? N2 C31 H31A 109.5 . . ? N2 C31 H31B 109.5 . . ? N2 C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? O1 C32 C33 116.3(2) . . ? O2 C32 O1 126.5(3) . . ? O2 C32 C33 117.0(3) . . ? N3 C33 N4 107.3(2) . . ? N3 C33 C32 127.5(2) . . ? N4 C33 C32 125.0(2) . . ? N3 C34 C37 123.0(3) . . ? C35 C34 N3 106.6(2) . . ? C35 C34 C37 130.5(3) . . ? N4 C35 C38 122.9(3) . . ? C34 C35 N4 107.0(2) . . ? C34 C35 C38 130.1(3) . . ? N3 C36 H36A 109.5 . . ? N3 C36 H36B 109.5 . . ? N3 C36 H36C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C34 C37 H37A 109.5 . . ? C34 C37 H37B 109.5 . . ? C34 C37 H37C 109.5 . . ? H37A C37 H37B 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C35 C38 H38A 109.5 . . ? C35 C38 H38B 109.5 . . ? C35 C38 H38C 109.5 . . ? H38A C38 H38B 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? N4 C39 H39A 109.5 . . ? N4 C39 H39B 109.5 . . ? N4 C39 H39C 109.5 . . ? H39A C39 H39B 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C41 C40 B1 120.3(2) . . ? C45 C40 B1 123.5(2) . . ? C45 C40 C41 115.9(2) . . ? C40 C41 H41 119.0 . . ? C42 C41 C40 122.0(2) . . ? C42 C41 H41 119.0 . . ? C41 C42 C46 117.8(2) . . ? C43 C42 C41 121.2(2) . . ? C43 C42 C46 121.0(2) . . ? C42 C43 H43 121.1 . . ? C42 C43 C44 117.7(2) . . ? C44 C43 H43 121.1 . . ? C43 C44 C45 121.1(2) . . ? C43 C44 C47 120.4(2) . . ? C45 C44 C47 118.5(2) . . ? C40 C45 H45 119.0 . . ? C44 C45 C40 122.0(2) . . ? C44 C45 H45 119.0 . . ? F1 C46 F3 105.5(2) . . ? F1 C46 C42 112.5(2) . . ? F2 C46 F1 107.1(2) . . ? F2 C46 F3 106.4(2) . . ? F2 C46 C42 113.1(2) . . ? F3 C46 C42 111.7(2) . . ? F4 C47 F5 108.0(3) . . ? F4 C47 F6 106.0(3) . . ? F4 C47 C44 113.5(3) . . ? F5 C47 C44 111.9(3) . . ? F6 C47 F5 104.5(3) . . ? F6 C47 C44 112.4(3) . . ? C49 C48 B1 120.3(2) . . ? C53 C48 B1 124.0(2) . . ? C53 C48 C49 115.4(2) . . ? C48 C49 H49 119.0 . . ? C50 C49 C48 121.9(2) . . ? C50 C49 H49 119.0 . . ? C49 C50 C54 118.0(3) . . ? C51 C50 C49 121.6(2) . . ? C51 C50 C54 120.4(3) . . ? C50 C51 H51 121.3 . . ? C50 C51 C52 117.3(2) . . ? C52 C51 H51 121.3 . . ? C51 C52 C53 120.9(2) . . ? C51 C52 C55 121.0(2) . . ? C53 C52 C55 118.1(2) . . ? C48 C53 H53 118.6 . . ? C52 C53 C48 122.8(2) . . ? C52 C53 H53 118.6 . . ? F7 C54 F8 105.8(3) . . ? F7 C54 C50 112.2(3) . . ? F8 C54 C50 112.2(3) . . ? F9 C54 F7 106.8(3) . . ? F9 C54 F8 106.1(3) . . ? F9 C54 C50 113.2(3) . . ? F10 C55 F12 104.8(3) . . ? F10 C55 C52 112.4(2) . . ? F11 C55 F10 107.1(2) . . ? F11 C55 F12 105.8(3) . . ? F11 C55 C52 114.1(2) . . ? F12 C55 C52 112.0(2) . . ? C57 C56 B1 120.3(2) . . ? C61 C56 B1 123.9(2) . . ? C61 C56 C57 115.6(2) . . ? C56 C57 H57 118.8 . . ? C58 C57 C56 122.3(2) . . ? C58 C57 H57 118.8 . . ? C57 C58 C59 121.0(2) . . ? C57 C58 C62 119.1(3) . . ? C59 C58 C62 119.9(2) . . ? C58 C59 H59 121.0 . . ? C60 C59 C58 117.9(2) . . ? C60 C59 H59 121.0 . . ? C59 C60 C61 120.9(2) . . ? C59 C60 C63 120.1(2) . . ? C61 C60 C63 118.9(2) . . ? C56 C61 H61 118.9 . . ? C60 C61 C56 122.2(2) . . ? C60 C61 H61 118.9 . . ? F13 C62 C58 111.9(2) . . ? F14 C62 F13 106.5(2) . . ? F14 C62 C58 112.8(3) . . ? F15 C62 F13 107.0(3) . . ? F15 C62 F14 105.7(2) . . ? F15 C62 C58 112.6(2) . . ? F16 C63 F17 105.2(3) . . ? F16 C63 F18 107.4(3) . . ? F16 C63 C60 114.1(3) . . ? F17 C63 C60 112.7(2) . . ? F18 C63 F17 104.6(3) . . ? F18 C63 C60 112.2(2) . . ? C65 C64 B1 119.6(2) . . ? C69 C64 B1 124.1(2) . . ? C69 C64 C65 116.0(2) . . ? C64 C65 H65 118.9 . . ? C66 C65 C64 122.2(2) . . ? C66 C65 H65 118.9 . . ? C65 C66 C67 120.9(2) . . ? C65 C66 C70 119.6(3) . . ? C67 C66 C70 119.5(2) . . ? C66 C67 H67 120.9 . . ? C68 C67 C66 118.1(2) . . ? C68 C67 H67 120.9 . . ? C67 C68 C69 120.8(3) . . ? C67 C68 C71 120.7(3) . . ? C69 C68 C71 118.5(3) . . ? C64 C69 C68 122.0(2) . . ? C64 C69 H69 119.0 . . ? C68 C69 H69 119.0 . . ? F22 C70 F24 105.2(3) . . ? F22 C70 C66 112.8(3) . . ? F23 C70 F22 105.0(3) . . ? F23 C70 F24 105.7(3) . . ? F23 C70 C66 113.6(3) . . ? F24 C70 C66 113.7(2) . . ? F19 C71 F20 106.5(3) . . ? F19 C71 C68 113.5(3) . . ? F20 C71 C68 111.6(3) . . ? F21 C71 F19 106.2(3) . . ? F21 C71 F20 105.7(3) . . ? F21 C71 C68 112.8(3) . . ? H85A C85 H85B 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? C82 C85 H85A 109.5 . . ? C82 C85 H85B 109.5 . . ? C82 C85 H85C 109.5 . . ? C81 C82 C85 117.6(9) . . ? C83 C82 C85 127.3(10) . . ? C83 C82 C81 115.1(9) . . ? C82 C81 H81 119.6 . . ? C82 C81 C80 120.8(9) . . ? C80 C81 H81 119.6 . . ? C81 C80 H80 118.7 . . ? C79 C80 C81 122.7(9) . . ? C79 C80 H80 118.7 . . ? C80 C79 H79 120.8 . . ? C80 C79 C84 118.5(9) . . ? C84 C79 H79 120.8 . . ? C79 C84 H84 121.5 . . ? C79 C84 C83 117.1(9) . . ? C83 C84 H84 121.5 . . ? C82 C83 C84 125.9(11) . . ? C82 C83 H83 117.0 . . ? C84 C83 H83 117.0 . . ? H72A C72 H72B 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C73 C72 H72A 109.5 . . ? C73 C72 H72B 109.5 . . ? C73 C72 H72C 109.5 . . ? C78 C73 C72 111.2(10) . . ? C78 C73 C74 120.3(11) . . ? C74 C73 C72 128.5(10) . . ? C73 C78 H78 119.8 . . ? C77 C78 C73 120.3(11) . . ? C77 C78 H78 119.8 . . ? C78 C77 H77 121.3 . . ? C78 C77 C76 117.5(12) . . ? C76 C77 H77 121.3 . . ? C77 C76 H76 118.0 . . ? C75 C76 C77 124.1(12) . . ? C75 C76 H76 118.0 . . ? C76 C75 H75 123.1 . . ? C76 C75 C74 113.7(11) . . ? C74 C75 H75 123.1 . . ? C73 C74 H74 118.7 . . ? C75 C74 C73 122.6(11) . . ? C75 C74 H74 118.7 . . ? 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 Sn1 O1 2.2296(19) . ? Sn1 C1 2.237(2) . ? Sn1 C25 2.283(3) . ? B1 C40 1.642(3) . ? B1 C48 1.641(4) . ? B1 C56 1.639(3) . ? B1 C64 1.633(3) . ? F1 C46 1.343(3) . ? F2 C46 1.339(3) . ? F3 C46 1.346(3) . ? F4 C47 1.316(4) . ? F5 C47 1.332(4) . ? F6 C47 1.325(4) . ? F7 C54 1.338(4) . ? F8 C54 1.342(4) . ? F9 C54 1.336(4) . ? F10 C55 1.326(3) . ? F11 C55 1.322(3) . ? F12 C55 1.337(4) . ? F13 C62 1.343(4) . ? F14 C62 1.342(3) . ? F15 C62 1.339(3) . ? F16 C63 1.312(4) . ? F17 C63 1.328(4) . ? F18 C63 1.314(4) . ? F19 C71 1.332(4) . ? F20 C71 1.334(4) . ? F21 C71 1.328(4) . ? F22 C70 1.302(4) . ? F23 C70 1.291(4) . ? F24 C70 1.304(4) . ? O1 C32 1.263(3) . ? O2 C32 1.211(4) . ? N1 C25 1.355(3) . ? N1 C26 1.386(4) . ? N1 C28 1.457(3) . ? N2 C25 1.352(3) . ? N2 C27 1.386(4) . ? N2 C31 1.467(4) . ? N3 C33 1.331(4) . ? N3 C34 1.384(4) . ? N3 C36 1.468(4) . ? N4 C33 1.343(3) . ? N4 C35 1.379(4) . ? N4 C39 1.465(4) . ? C1 C2 1.416(3) . ? C1 C6 1.407(4) . ? C2 C3 1.397(4) . ? C2 C7 1.502(4) . ? C3 H3 0.9500 . ? C3 C4 1.383(4) . ? C4 H4 0.9500 . ? C4 C5 1.382(4) . ? C5 H5 0.9500 . ? C5 C6 1.404(4) . ? C6 C16 1.507(3) . ? C7 C8 1.406(4) . ? C7 C12 1.408(4) . ? C8 C9 1.392(4) . ? C8 C13 1.510(4) . ? C9 H9 0.9500 . ? C9 C10 1.394(4) . ? C10 C11 1.383(4) . ? C10 C14 1.513(4) . ? C11 H11 0.9500 . ? C11 C12 1.397(4) . ? C12 C15 1.510(4) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C17 1.405(4) . ? C16 C21 1.404(4) . ? C17 C18 1.395(4) . ? C17 C22 1.511(4) . ? C18 H18 0.9500 . ? C18 C19 1.391(4) . ? C19 C20 1.380(4) . ? C19 C23 1.511(4) . ? C20 H20 0.9500 . ? C20 C21 1.402(4) . ? C21 C24 1.506(4) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C26 C27 1.355(4) . ? C26 C29 1.493(4) . ? C27 C30 1.499(4) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 C33 1.508(4) . ? C34 C35 1.356(4) . ? C34 C37 1.486(4) . ? C35 C38 1.495(4) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? 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 C41 1.407(3) . ? C40 C45 1.398(3) . ? C41 H41 0.9500 . ? C41 C42 1.390(4) . ? C42 C43 1.388(4) . ? C42 C46 1.500(4) . ? C43 H43 0.9500 . ? C43 C44 1.388(4) . ? C44 C45 1.397(4) . ? C44 C47 1.498(4) . ? C45 H45 0.9500 . ? C48 C49 1.401(4) . ? C48 C53 1.397(3) . ? C49 H49 0.9500 . ? C49 C50 1.391(4) . ? C50 C51 1.384(4) . ? C50 C54 1.504(4) . ? C51 H51 0.9500 . ? C51 C52 1.387(4) . ? C52 C53 1.389(4) . ? C52 C55 1.494(4) . ? C53 H53 0.9500 . ? C56 C57 1.407(3) . ? C56 C61 1.399(4) . ? C57 H57 0.9500 . ? C57 C58 1.388(4) . ? C58 C59 1.390(4) . ? C58 C62 1.493(4) . ? C59 H59 0.9500 . ? C59 C60 1.386(4) . ? C60 C61 1.398(4) . ? C60 C63 1.493(4) . ? C61 H61 0.9500 . ? C64 C65 1.403(4) . ? C64 C69 1.397(4) . ? C65 H65 0.9500 . ? C65 C66 1.388(4) . ? C66 C67 1.389(4) . ? C66 C70 1.493(4) . ? C67 H67 0.9500 . ? C67 C68 1.382(4) . ? C68 C69 1.401(4) . ? C68 C71 1.494(4) . ? C69 H69 0.9500 . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C85 C82 1.512(12) . ? C82 C81 1.376(9) . ? C82 C83 1.371(10) . ? C81 H81 0.9500 . ? C81 C80 1.383(9) . ? C80 H80 0.9500 . ? C80 C79 1.371(9) . ? C79 H79 0.9500 . ? C79 C84 1.378(10) . ? C84 H84 0.9500 . ? C84 C83 1.393(10) . ? C83 H83 0.9500 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C72 C73 1.552(15) . ? C73 C78 1.424(10) . ? C73 C74 1.451(10) . ? C78 H78 0.9500 . ? C78 C77 1.423(11) . ? C77 H77 0.9500 . ? C77 C76 1.479(11) . ? C76 H76 0.9500 . ? C76 C75 1.444(11) . ? C75 H75 0.9500 . ? C75 C74 1.449(11) . ? C74 H74 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 Sn1 O1 C32 O2 -21.9(5) . . . . ? Sn1 O1 C32 C33 163.4(2) . . . . ? Sn1 C1 C2 C3 -168.23(19) . . . . ? Sn1 C1 C2 C7 7.7(3) . . . . ? Sn1 C1 C6 C5 166.43(19) . . . . ? Sn1 C1 C6 C16 -11.0(4) . . . . ? B1 C40 C41 C42 174.4(2) . . . . ? B1 C40 C45 C44 -174.1(2) . . . . ? B1 C48 C49 C50 173.3(2) . . . . ? B1 C48 C53 C52 -174.6(2) . . . . ? B1 C56 C57 C58 -177.3(2) . . . . ? B1 C56 C61 C60 175.5(2) . . . . ? B1 C64 C65 C66 -175.1(2) . . . . ? B1 C64 C69 C68 174.1(2) . . . . ? O1 C32 C33 N3 35.2(4) . . . . ? O1 C32 C33 N4 -150.6(3) . . . . ? O2 C32 C33 N3 -140.0(4) . . . . ? O2 C32 C33 N4 34.3(5) . . . . ? N1 C26 C27 N2 0.3(3) . . . . ? N1 C26 C27 C30 179.2(3) . . . . ? N3 C34 C35 N4 0.2(3) . . . . ? N3 C34 C35 C38 -179.9(3) . . . . ? C1 C2 C3 C4 0.6(4) . . . . ? C1 C2 C7 C8 101.8(3) . . . . ? C1 C2 C7 C12 -80.7(3) . . . . ? C1 C6 C16 C17 -111.8(3) . . . . ? C1 C6 C16 C21 74.1(3) . . . . ? C2 C1 C6 C5 1.1(4) . . . . ? C2 C1 C6 C16 -176.3(2) . . . . ? C2 C3 C4 C5 0.0(4) . . . . ? C2 C7 C8 C9 -179.0(2) . . . . ? C2 C7 C8 C13 4.3(4) . . . . ? C2 C7 C12 C11 179.6(2) . . . . ? C2 C7 C12 C15 -3.6(4) . . . . ? C3 C2 C7 C8 -82.2(3) . . . . ? C3 C2 C7 C12 95.3(3) . . . . ? C3 C4 C5 C6 0.0(4) . . . . ? C4 C5 C6 C1 -0.5(4) . . . . ? C4 C5 C6 C16 177.0(2) . . . . ? C5 C6 C16 C17 70.7(3) . . . . ? C5 C6 C16 C21 -103.4(3) . . . . ? C6 C1 C2 C3 -1.1(4) . . . . ? C6 C1 C2 C7 174.8(2) . . . . ? C6 C16 C17 C18 -174.5(2) . . . . ? C6 C16 C17 C22 4.2(4) . . . . ? C6 C16 C21 C20 174.6(2) . . . . ? C6 C16 C21 C24 -2.7(4) . . . . ? C7 C2 C3 C4 -175.4(2) . . . . ? C7 C8 C9 C10 -1.9(4) . . . . ? C8 C7 C12 C11 -2.9(4) . . . . ? C8 C7 C12 C15 174.0(2) . . . . ? C8 C9 C10 C11 -0.5(4) . . . . ? C8 C9 C10 C14 -179.9(3) . . . . ? C9 C10 C11 C12 1.2(4) . . . . ? C10 C11 C12 C7 0.5(4) . . . . ? C10 C11 C12 C15 -176.4(3) . . . . ? C12 C7 C8 C9 3.5(4) . . . . ? C12 C7 C8 C13 -173.2(2) . . . . ? C13 C8 C9 C10 174.9(3) . . . . ? C14 C10 C11 C12 -179.4(3) . . . . ? C16 C17 C18 C19 0.4(4) . . . . ? C17 C16 C21 C20 0.4(4) . . . . ? C17 C16 C21 C24 -176.9(2) . . . . ? C17 C18 C19 C20 -0.6(4) . . . . ? C17 C18 C19 C23 175.7(2) . . . . ? C18 C19 C20 C21 0.7(4) . . . . ? C19 C20 C21 C16 -0.6(4) . . . . ? C19 C20 C21 C24 176.7(2) . . . . ? C21 C16 C17 C18 -0.3(4) . . . . ? C21 C16 C17 C22 178.5(2) . . . . ? C22 C17 C18 C19 -178.4(2) . . . . ? C23 C19 C20 C21 -175.5(2) . . . . ? C25 N1 C26 C27 0.3(3) . . . . ? C25 N1 C26 C29 179.8(3) . . . . ? C25 N2 C27 C26 -0.8(3) . . . . ? C25 N2 C27 C30 -179.9(3) . . . . ? C26 N1 C25 Sn1 175.3(2) . . . . ? C26 N1 C25 N2 -0.8(3) . . . . ? C27 N2 C25 Sn1 -175.48(19) . . . . ? C27 N2 C25 N1 1.0(3) . . . . ? C28 N1 C25 Sn1 -7.4(4) . . . . ? C28 N1 C25 N2 176.5(2) . . . . ? C28 N1 C26 C27 -177.0(3) . . . . ? C28 N1 C26 C29 2.4(4) . . . . ? C29 C26 C27 N2 -179.1(3) . . . . ? C29 C26 C27 C30 -0.2(6) . . . . ? C31 N2 C25 Sn1 3.2(4) . . . . ? C31 N2 C25 N1 179.7(2) . . . . ? C31 N2 C27 C26 -179.5(3) . . . . ? C31 N2 C27 C30 1.4(5) . . . . ? C33 N3 C34 C35 0.2(3) . . . . ? C33 N3 C34 C37 179.8(3) . . . . ? C33 N4 C35 C34 -0.5(3) . . . . ? C33 N4 C35 C38 179.5(3) . . . . ? C34 N3 C33 N4 -0.5(3) . . . . ? C34 N3 C33 C32 174.5(3) . . . . ? C35 N4 C33 N3 0.7(3) . . . . ? C35 N4 C33 C32 -174.5(3) . . . . ? C36 N3 C33 N4 -177.9(3) . . . . ? C36 N3 C33 C32 -2.9(4) . . . . ? C36 N3 C34 C35 177.7(3) . . . . ? C36 N3 C34 C37 -2.8(4) . . . . ? C37 C34 C35 N4 -179.3(3) . . . . ? C37 C34 C35 C38 0.6(6) . . . . ? C39 N4 C33 N3 -175.9(3) . . . . ? C39 N4 C33 C32 8.9(4) . . . . ? C39 N4 C35 C34 176.1(3) . . . . ? C39 N4 C35 C38 -3.8(4) . . . . ? C40 B1 C48 C49 -69.1(3) . . . . ? C40 B1 C48 C53 103.7(3) . . . . ? C40 B1 C56 C57 -161.6(2) . . . . ? C40 B1 C56 C61 24.3(3) . . . . ? C40 B1 C64 C65 -45.1(3) . . . . ? C40 B1 C64 C69 141.6(2) . . . . ? C40 C41 C42 C43 -0.6(4) . . . . ? C40 C41 C42 C46 176.6(2) . . . . ? C41 C40 C45 C44 -0.5(4) . . . . ? C41 C42 C43 C44 0.5(4) . . . . ? C41 C42 C46 F1 41.0(3) . . . . ? C41 C42 C46 F2 162.6(2) . . . . ? C41 C42 C46 F3 -77.4(3) . . . . ? C42 C43 C44 C45 -0.4(4) . . . . ? C42 C43 C44 C47 179.1(3) . . . . ? C43 C42 C46 F1 -141.7(3) . . . . ? C43 C42 C46 F2 -20.2(4) . . . . ? C43 C42 C46 F3 99.8(3) . . . . ? C43 C44 C45 C40 0.4(4) . . . . ? C43 C44 C47 F4 10.2(4) . . . . ? C43 C44 C47 F5 -112.3(3) . . . . ? C43 C44 C47 F6 130.5(3) . . . . ? C45 C40 C41 C42 0.6(4) . . . . ? C45 C44 C47 F4 -170.3(3) . . . . ? C45 C44 C47 F5 67.2(4) . . . . ? C45 C44 C47 F6 -49.9(4) . . . . ? C46 C42 C43 C44 -176.6(2) . . . . ? C47 C44 C45 C40 -179.1(3) . . . . ? C48 B1 C40 C41 -76.6(3) . . . . ? C48 B1 C40 C45 96.7(3) . . . . ? C48 B1 C56 C57 -45.8(3) . . . . ? C48 B1 C56 C61 140.1(2) . . . . ? C48 B1 C64 C65 -161.5(2) . . . . ? C48 B1 C64 C69 25.2(3) . . . . ? C48 C49 C50 C51 1.7(4) . . . . ? C48 C49 C50 C54 -177.5(3) . . . . ? C49 C48 C53 C52 -1.4(4) . . . . ? C49 C50 C51 C52 -1.8(4) . . . . ? C49 C50 C54 F7 56.1(4) . . . . ? C49 C50 C54 F8 -62.9(4) . . . . ? C49 C50 C54 F9 177.1(3) . . . . ? C50 C51 C52 C53 0.3(4) . . . . ? C50 C51 C52 C55 -179.6(2) . . . . ? C51 C50 C54 F7 -123.1(3) . . . . ? C51 C50 C54 F8 117.9(3) . . . . ? C51 C50 C54 F9 -2.1(4) . . . . ? C51 C52 C53 C48 1.4(4) . . . . ? C51 C52 C55 F10 122.8(3) . . . . ? C51 C52 C55 F11 0.5(4) . . . . ? C51 C52 C55 F12 -119.6(3) . . . . ? C53 C48 C49 C50 -0.1(4) . . . . ? C53 C52 C55 F10 -57.1(3) . . . . ? C53 C52 C55 F11 -179.4(3) . . . . ? C53 C52 C55 F12 60.5(3) . . . . ? C54 C50 C51 C52 177.4(3) . . . . ? C55 C52 C53 C48 -178.7(2) . . . . ? C56 B1 C40 C41 44.3(3) . . . . ? C56 B1 C40 C45 -142.4(2) . . . . ? C56 B1 C48 C49 169.9(2) . . . . ? C56 B1 C48 C53 -17.3(3) . . . . ? C56 B1 C64 C65 76.4(3) . . . . ? C56 B1 C64 C69 -96.9(3) . . . . ? C56 C57 C58 C59 2.3(4) . . . . ? C56 C57 C58 C62 -179.3(2) . . . . ? C57 C56 C61 C60 1.1(3) . . . . ? C57 C58 C59 C60 0.0(4) . . . . ? C57 C58 C62 F13 36.6(3) . . . . ? C57 C58 C62 F14 156.7(2) . . . . ? C57 C58 C62 F15 -83.9(3) . . . . ? C58 C59 C60 C61 -1.6(4) . . . . ? C58 C59 C60 C63 178.4(2) . . . . ? C59 C58 C62 F13 -144.9(2) . . . . ? C59 C58 C62 F14 -24.9(3) . . . . ? C59 C58 C62 F15 94.6(3) . . . . ? C59 C60 C61 C56 1.0(4) . . . . ? C59 C60 C63 F16 2.0(4) . . . . ? C59 C60 C63 F17 -118.0(3) . . . . ? C59 C60 C63 F18 124.3(3) . . . . ? C61 C56 C57 C58 -2.7(3) . . . . ? C61 C60 C63 F16 -178.1(3) . . . . ? C61 C60 C63 F17 62.0(3) . . . . ? C61 C60 C63 F18 -55.7(4) . . . . ? C62 C58 C59 C60 -178.5(2) . . . . ? C63 C60 C61 C56 -178.9(2) . . . . ? C64 B1 C40 C41 161.2(2) . . . . ? C64 B1 C40 C45 -25.5(3) . . . . ? C64 B1 C48 C49 52.3(3) . . . . ? C64 B1 C48 C53 -134.9(2) . . . . ? C64 B1 C56 C57 77.0(3) . . . . ? C64 B1 C56 C61 -97.1(3) . . . . ? C64 C65 C66 C67 0.7(4) . . . . ? C64 C65 C66 C70 -178.3(2) . . . . ? C65 C64 C69 C68 0.5(4) . . . . ? C65 C66 C67 C68 0.7(4) . . . . ? C65 C66 C70 F22 -150.4(3) . . . . ? C65 C66 C70 F23 90.3(4) . . . . ? C65 C66 C70 F24 -30.6(4) . . . . ? C66 C67 C68 C69 -1.5(4) . . . . ? C66 C67 C68 C71 178.3(3) . . . . ? C67 C66 C70 F22 30.6(4) . . . . ? C67 C66 C70 F23 -88.7(4) . . . . ? C67 C66 C70 F24 150.4(3) . . . . ? C67 C68 C69 C64 0.8(4) . . . . ? C67 C68 C71 F19 -1.7(5) . . . . ? C67 C68 C71 F20 -122.0(3) . . . . ? C67 C68 C71 F21 119.1(3) . . . . ? C69 C64 C65 C66 -1.3(4) . . . . ? C69 C68 C71 F19 178.0(3) . . . . ? C69 C68 C71 F20 57.8(4) . . . . ? C69 C68 C71 F21 -61.1(4) . . . . ? C70 C66 C67 C68 179.7(3) . . . . ? C71 C68 C69 C64 -178.9(3) . . . . ? C85 C82 C81 C80 179.5(12) . . . . ? C85 C82 C83 C84 -178.6(13) . . . . ? C82 C81 C80 C79 -1(2) . . . . ? C81 C82 C83 C84 1(2) . . . . ? C81 C80 C79 C84 0(2) . . . . ? C80 C79 C84 C83 0(2) . . . . ? C79 C84 C83 C82 -1(3) . . . . ? C83 C82 C81 C80 0.1(15) . . . . ? C72 C73 C78 C77 -174.7(11) . . . . ? C72 C73 C74 C75 -179.1(14) . . . . ? C73 C78 C77 C76 -1(2) . . . . ? C78 C73 C74 C75 3(2) . . . . ? C78 C77 C76 C75 -9(3) . . . . ? C77 C76 C75 C74 15(3) . . . . ? C76 C75 C74 C73 -11(3) . . . . ? C74 C73 C78 C77 3.4(15) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.012 0.007 0.247 243.4 43.3 '1 toluene' 2 -0.012 -0.007 0.753 243.4 43.2 '1 toluene'