#------------------------------------------------------------------------------ #$Date: 2025-03-04 21:27:50 +0200 (Tue, 04 Mar 2025) $ #$Revision: 298151 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573733.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_1573733 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 'C38 H49 N4 Sn, C32 H12 B F22.8, 1.2(F)' _chemical_formula_sum 'C70.01 H61 B F24 N4 Sn' _chemical_formula_weight 1543.84 _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 102.535(3) _cell_angle_beta 101.839(3) _cell_angle_gamma 109.969(3) _cell_formula_units_Z 2 _cell_length_a 13.4232(4) _cell_length_b 17.0569(6) _cell_length_c 18.5469(7) _cell_measurement_reflns_used 8008 _cell_measurement_temperature 100 _cell_measurement_theta_max 73.6920 _cell_measurement_theta_min 2.5250 _cell_volume 3711.1(3) _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 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.969 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0442 _diffrn_reflns_av_unetI/netI 0.0593 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.969 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 26916 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.969 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.921 _diffrn_reflns_theta_min 2.562 _exptl_absorpt_coefficient_mu 3.644 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.65922 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.382 _exptl_crystal_description block _exptl_crystal_F_000 1560 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.776 _refine_diff_density_min -0.956 _refine_diff_density_rms 0.066 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 969 _refine_ls_number_reflns 14585 _refine_ls_number_restraints 9 _refine_ls_restrained_S_all 1.040 _refine_ls_R_factor_all 0.0649 _refine_ls_R_factor_gt 0.0484 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+0.7637P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1198 _refine_ls_wR_factor_ref 0.1323 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11675 _reflns_number_total 14585 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc07116f2.cif _cod_data_source_block cu-3470 _cod_depositor_comments 'Adding full bibliography for 1573732--1573734.cif.' _cod_original_cell_volume 3711.1(2) _cod_database_code 1573733 _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 0.839 _shelx_estimated_absorpt_t_min 0.712 _olex2_refinement_description ; 1. Restrained distances F25-F27 \\sim F25-F26 \\sim F27-F26 with sigma of 0.04 C46-C41 \\sim C46-F25 \\sim C46-F27 \\sim C46-F26 with sigma of 0.02 2. Others Fixed Sof: F30(0.5) F28(0.5) F29(0.5) F17(0.5) F16(0.5) F18(0.5) F25(0.6) F27(0.6) F26(0.6) F6(0.4) F5(0.4) F4(0.4) 3.a Aromatic/amide H refined with riding coordinates: C44(H44), C48(H48), C68(H68), C60(H60), C52(H52), C64(H64), C56(H56), C40(H40), C50(H50), C58(H58), C66(H66), C42(H42), C5(H5), C18(H18), C4(H4), C20(H20), C11(H11), C3(H3), C9(H9) 3.b Idealised Me refined as rotating group: C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C22(H22A,H22B, H22C), C31(H31A,H31B,H31C), C13(H13A,H13B,H13C), C23(H23A,H23B,H23C), C35(H35A, H35B,H35C), C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C24(H24A,H24B,H24C), C15(H15A,H15B,H15C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL cu-3470_a.res in P-1 cu-3470.res created by SHELXL-2016/6 at 13:35:39 on 11-Apr-2023 REM Old TITL REM SHELXT solution in P-1 REM R1 0.182, Rweak 0.016, Alpha 0.074, Orientation as input REM Formula found by SHELXT: C78 B4 N9 F16 Sn CELL 1.54184 13.4232 17.0569 18.5469 102.535 101.839 109.969 ZERR 2 0.0004 0.0006 0.0007 0.003 0.003 0.003 LATT 1 SFAC C H B F N Sn UNIT 140.02 122 2 48 8 2 SADI 0.04 F25 F27 F25 F26 F27 F26 SADI C46 C41 C46 F25 C46 F27 C46 F26 L.S. 4 PLAN 12 SIZE 0.1 0.05 0.07 TEMP -173.15 CONF BOND $H list 4 MORE -1 ABIN fmap 2 acta REM REM REM WGHT 0.063900 0.763700 FVAR 0.25068 SN1 6 0.486903 0.692419 0.177693 11.00000 0.03514 0.04685 = 0.02980 0.00713 0.00490 0.01620 F15 4 0.129923 0.040400 0.524415 11.00000 0.06402 0.06007 = 0.03954 0.02752 0.00984 0.01750 F24 4 -0.050366 -0.161524 0.101276 11.00000 0.08552 0.03862 = 0.05157 0.01917 0.02544 0.03020 F14 4 0.068320 -0.048474 0.408458 11.00000 0.07382 0.04135 = 0.05214 0.01685 0.00420 0.01706 F13 4 0.239326 0.044035 0.454121 11.00000 0.05210 0.07679 = 0.07320 0.04691 0.01927 0.03307 F23 4 0.070094 -0.101117 0.049760 11.00000 0.06803 0.04245 = 0.07974 0.00910 0.03489 0.02570 F22 4 -0.103681 -0.155364 -0.012947 11.00000 0.09147 0.04585 = 0.03701 -0.00970 -0.00713 0.02907 F7 4 0.381316 0.164571 0.060868 11.00000 0.05384 0.09113 = 0.03593 0.00905 0.01151 0.02214 F19 4 -0.221929 0.151528 0.052494 11.00000 0.08338 0.10504 = 0.10874 0.05404 0.00940 0.06139 F11 4 0.620727 0.202818 0.402906 11.00000 0.06529 0.15562 = 0.06494 0.03719 0.00558 0.07134 F12 4 0.486588 0.174695 0.447142 11.00000 0.06779 0.13460 = 0.05518 0.04593 0.00434 0.03494 N3 5 0.320837 0.740500 0.283375 11.00000 0.04759 0.04851 = 0.03907 0.01296 0.01180 0.02928 N2 5 0.512641 0.549178 0.258802 11.00000 0.03748 0.03731 = 0.04556 0.00299 0.00106 0.01510 F3 4 0.237701 0.592966 0.382106 11.00000 0.10350 0.05798 = 0.07802 -0.01095 0.00838 0.04435 F21 4 -0.281100 0.099169 0.135336 11.00000 0.07763 0.17235 = 0.14904 0.09140 0.05782 0.08961 N1 5 0.597344 0.670489 0.351030 11.00000 0.03778 0.03710 = 0.03411 0.00780 -0.00052 0.01466 N4 5 0.243788 0.694034 0.161055 11.00000 0.03908 0.04584 = 0.03640 0.00864 0.00507 0.02136 F10 4 0.577051 0.304667 0.454098 11.00000 0.17017 0.06458 = 0.07242 -0.02794 -0.07822 0.05154 C47 1 0.055779 0.125239 0.181728 11.00000 0.03189 0.03304 = 0.02398 0.00893 0.00443 0.01390 C39 1 0.169526 0.300253 0.249175 11.00000 0.03199 0.03225 = 0.03091 0.00710 0.00498 0.01456 C55 1 0.118527 0.184578 0.330018 11.00000 0.03001 0.02696 = 0.02767 0.00347 0.00097 0.00921 C63 1 0.279764 0.201026 0.259179 11.00000 0.02931 0.02309 = 0.03007 0.00339 0.00205 0.00931 C44 1 0.216326 0.374087 0.314951 11.00000 0.04198 0.02998 = 0.03084 0.00655 0.00283 0.01511 AFIX 43 H44 2 0.239108 0.367010 0.364250 11.00000 -1.20000 AFIX 0 C57 1 0.104756 0.100892 0.421788 11.00000 0.03201 0.03529 = 0.03291 0.01051 0.00243 0.00766 C48 1 0.057945 0.045284 0.145656 11.00000 0.03429 0.03219 = 0.03028 0.01090 0.00474 0.01439 AFIX 43 H48 2 0.125101 0.037224 0.159524 11.00000 -1.20000 AFIX 0 C49 1 -0.035186 -0.023128 0.089953 11.00000 0.04162 0.02899 = 0.02893 0.00553 0.00556 0.01225 C68 1 0.357444 0.214422 0.328652 11.00000 0.03479 0.03119 = 0.02660 0.00519 0.00229 0.01251 AFIX 43 H68 2 0.338772 0.225182 0.375484 11.00000 -1.20000 AFIX 0 C25 1 0.342322 0.718243 0.215761 11.00000 0.03626 0.03960 = 0.03583 0.01234 0.01020 0.02009 C60 1 0.052004 0.220657 0.362068 11.00000 0.03629 0.03823 = 0.03595 0.00994 0.00776 0.01739 AFIX 43 H60 2 0.032947 0.262480 0.342644 11.00000 -1.20000 AFIX 0 C52 1 -0.046191 0.132314 0.157795 11.00000 0.03464 0.03191 = 0.03593 0.00563 0.00386 0.01352 AFIX 43 H52 2 -0.052546 0.184863 0.181701 11.00000 -1.20000 AFIX 0 F9 4 0.512056 0.136412 0.117824 11.00000 0.14765 0.26613 = 0.06921 0.05437 0.05676 0.16454 C64 1 0.315751 0.191305 0.193583 11.00000 0.03101 0.03744 = 0.02919 0.00666 0.00337 0.01032 AFIX 43 H64 2 0.266871 0.183653 0.145176 11.00000 -1.20000 AFIX 0 C56 1 0.141356 0.122307 0.361545 11.00000 0.03270 0.03406 = 0.02922 0.00736 0.00351 0.01164 AFIX 43 H56 2 0.183565 0.093963 0.340535 11.00000 -1.20000 AFIX 0 C40 1 0.141587 0.316555 0.178358 11.00000 0.04108 0.03164 = 0.03179 0.00687 0.00654 0.01410 AFIX 43 H40 2 0.110474 0.268612 0.131734 11.00000 -1.20000 AFIX 0 PART 1 F30 4 -0.162731 0.198215 0.403779 10.50000 0.03467 0.06756 = 0.18431 -0.02315 0.02916 0.01688 PART 0 C59 1 0.012973 0.197007 0.421591 11.00000 0.03862 0.04333 = 0.03740 0.00571 0.01129 0.01597 C50 1 -0.134154 -0.013775 0.066995 11.00000 0.03836 0.03431 = 0.03866 0.00541 -0.00320 0.00884 AFIX 43 H50 2 -0.197781 -0.060472 0.029207 11.00000 -1.20000 AFIX 0 C43 1 0.230862 0.457497 0.311091 11.00000 0.05127 0.03029 = 0.03637 0.00319 0.00448 0.01544 C67 1 0.461323 0.212562 0.331694 11.00000 0.03291 0.03353 = 0.03400 0.00448 -0.00079 0.01289 F2 4 0.253147 0.510494 0.443288 11.00000 0.30186 0.05215 = 0.04771 0.00170 0.03677 0.05088 C61 1 0.135649 0.035093 0.452090 11.00000 0.04612 0.04315 = 0.04071 0.01741 0.00737 0.01369 C30 1 0.401979 0.773269 0.359600 11.00000 0.06163 0.05874 = 0.03677 0.01182 0.00663 0.03299 AFIX 137 H30A 2 0.398123 0.724297 0.380053 11.00000 -1.50000 H30B 2 0.385851 0.816065 0.394570 11.00000 -1.50000 H30C 2 0.476748 0.801572 0.355643 11.00000 -1.50000 AFIX 0 C41 1 0.157679 0.400368 0.173684 11.00000 0.05207 0.03600 = 0.03669 0.01340 0.00870 0.01875 C51 1 -0.137784 0.065585 0.100676 11.00000 0.03422 0.03864 = 0.04744 0.01064 0.00102 0.01521 C32 1 0.535773 0.635921 0.275109 11.00000 0.03321 0.03588 = 0.03351 0.00746 0.00391 0.01392 C53 1 -0.029397 -0.109204 0.056992 11.00000 0.05129 0.03164 = 0.03137 0.00775 0.00973 0.01394 F8 4 0.532311 0.267826 0.130558 11.00000 0.10028 0.14848 = 0.06751 0.00312 0.03889 -0.04568 C34 1 0.558196 0.529488 0.323225 11.00000 0.04989 0.04249 = 0.06322 0.01657 0.00127 0.02169 C38 1 0.646966 0.763010 0.396819 11.00000 0.04318 0.04070 = 0.03473 0.00454 0.00007 0.01496 AFIX 137 H38A 2 0.641771 0.798643 0.362417 11.00000 -1.50000 H38B 2 0.725336 0.779883 0.424486 11.00000 -1.50000 H38C 2 0.607163 0.772725 0.434348 11.00000 -1.50000 AFIX 0 C58 1 0.040183 0.137826 0.453465 11.00000 0.03981 0.04421 = 0.03447 0.00897 0.01197 0.01062 AFIX 43 H58 2 0.015566 0.123291 0.495212 11.00000 -1.20000 AFIX 0 C1 1 0.637485 0.820129 0.223375 11.00000 0.04067 0.04909 = 0.03306 0.01544 0.00331 0.00902 C69 1 0.538663 0.225778 0.408141 11.00000 0.04250 0.04873 = 0.04179 0.00811 -0.00061 0.02034 C66 1 0.493656 0.200924 0.265737 11.00000 0.03224 0.04709 = 0.03999 0.00072 0.00289 0.01697 AFIX 43 H66 2 0.563858 0.198762 0.267420 11.00000 -1.20000 AFIX 0 F20 4 -0.320006 0.016894 0.020217 11.00000 0.08051 0.08977 = 0.23568 -0.05084 -0.09252 0.04843 C42 1 0.202360 0.471830 0.240567 11.00000 0.06055 0.02875 = 0.04095 0.01130 0.00684 0.01790 AFIX 43 H42 2 0.213104 0.529060 0.238030 11.00000 -1.20000 AFIX 0 B1 3 0.157070 0.203551 0.254858 11.00000 0.03213 0.02815 = 0.02812 0.00532 0.00461 0.01306 C65 1 0.420621 0.192429 0.196603 11.00000 0.03677 0.05016 = 0.03144 0.00199 0.00518 0.01678 C6 1 0.735926 0.810493 0.217203 11.00000 0.04057 0.06545 = 0.03157 0.01712 0.00731 0.01184 F1 4 0.382728 0.573536 0.402578 11.00000 0.05747 0.16976 = 0.16696 -0.13105 -0.02202 0.03044 C27 1 0.211184 0.731391 0.271446 11.00000 0.04959 0.06128 = 0.05621 0.01872 0.01997 0.03650 PART 1 F28 4 -0.035667 0.318689 0.453414 10.50000 0.10792 0.05725 = 0.15052 0.03740 0.08891 0.05119 PART 0 C2 1 0.640998 0.905105 0.245317 11.00000 0.04924 0.04659 = 0.03701 0.01556 -0.00095 0.00833 C16 1 0.538536 0.920868 0.247501 11.00000 0.05463 0.03690 = 0.04944 0.01579 -0.00478 0.01299 C33 1 0.611418 0.606127 0.381362 11.00000 0.04709 0.04510 = 0.05047 0.01627 -0.00018 0.02037 C17 1 0.456460 0.901906 0.177429 11.00000 0.06823 0.04426 = 0.04164 0.01406 -0.00420 0.01951 C21 1 0.524202 0.956581 0.318239 11.00000 0.06765 0.03090 = 0.04268 0.00426 -0.00803 0.01865 PART 1 F29 4 -0.061121 0.236168 0.521480 10.50000 0.18188 0.21723 = 0.06768 0.07140 0.08045 0.16110 PART 0 C37 1 0.453394 0.482725 0.182368 11.00000 0.05272 0.04185 = 0.05734 -0.00918 -0.00134 0.01833 AFIX 137 H37A 2 0.420920 0.508358 0.146531 11.00000 -1.50000 H37B 2 0.394072 0.432891 0.186935 11.00000 -1.50000 H37C 2 0.505604 0.462522 0.162566 11.00000 -1.50000 AFIX 0 C5 1 0.836279 0.885708 0.238078 11.00000 0.03919 0.08848 = 0.04246 0.02156 0.00582 0.00712 AFIX 43 H5 2 0.903173 0.878825 0.236459 11.00000 -1.20000 AFIX 0 C26 1 0.162874 0.702206 0.194318 11.00000 0.04601 0.06096 = 0.05896 0.01930 0.01550 0.03262 C18 1 0.358806 0.912100 0.180510 11.00000 0.07322 0.04848 = 0.05314 0.01294 -0.01049 0.03204 AFIX 43 H18 2 0.302987 0.898349 0.133389 11.00000 -1.20000 AFIX 0 C22 1 0.613687 0.985271 0.394590 11.00000 0.07041 0.04702 = 0.04206 0.00377 -0.00800 0.02262 AFIX 137 H22A 2 0.651401 0.945112 0.392630 11.00000 -1.50000 H22B 2 0.579795 0.984347 0.436607 11.00000 -1.50000 H22C 2 0.667850 1.044946 0.404007 11.00000 -1.50000 AFIX 0 C7 1 0.735404 0.721591 0.185803 11.00000 0.03475 0.08392 = 0.03740 0.01650 0.01446 0.02273 C62 1 -0.061110 0.235316 0.451537 11.00000 0.05772 0.06424 = 0.05900 0.01921 0.02963 0.03052 C4 1 0.838279 0.968764 0.260713 11.00000 0.05390 0.06770 = 0.05138 0.02023 0.00006 -0.00390 AFIX 43 H4 2 0.905957 1.018929 0.274293 11.00000 -1.20000 AFIX 0 C12 1 0.780476 0.681344 0.234604 11.00000 0.04479 0.07741 = 0.04615 0.01742 0.01926 0.02867 C19 1 0.340460 0.941700 0.250213 11.00000 0.07873 0.04575 = 0.06208 0.00994 -0.00600 0.03895 C31 1 0.225142 0.670852 0.076930 11.00000 0.04728 0.06421 = 0.03907 0.01010 0.00094 0.02409 AFIX 137 H31A 2 0.215290 0.718246 0.058602 11.00000 -1.50000 H31B 2 0.158229 0.616409 0.050769 11.00000 -1.50000 H31C 2 0.289467 0.662435 0.065295 11.00000 -1.50000 AFIX 0 C45 1 0.279300 0.533332 0.383903 11.00000 0.08316 0.03274 = 0.04396 0.00390 0.00370 0.02354 PART 1 C46 1 0.124255 0.412999 0.097231 11.00000 0.07816 0.04423 = 0.04353 0.01520 0.00281 0.02426 PART 0 C20 1 0.424791 0.964968 0.317825 11.00000 0.07911 0.04135 = 0.05280 0.00272 -0.00309 0.03366 AFIX 43 H20 2 0.414401 0.987591 0.365922 11.00000 -1.20000 AFIX 0 C11 1 0.768659 0.595346 0.203597 11.00000 0.05678 0.09688 = 0.06126 0.02824 0.02207 0.04000 AFIX 43 H11 2 0.795968 0.567414 0.237129 11.00000 -1.20000 AFIX 0 C13 1 0.843672 0.729784 0.319065 11.00000 0.04964 0.09680 = 0.04531 0.01876 0.00963 0.03656 AFIX 137 H13A 2 0.923661 0.754365 0.325600 11.00000 -1.50000 H13B 2 0.827620 0.689090 0.349348 11.00000 -1.50000 H13C 2 0.820836 0.777402 0.337181 11.00000 -1.50000 AFIX 0 C54 1 -0.241656 0.080999 0.077075 11.00000 0.04535 0.04545 = 0.08461 0.00544 -0.00953 0.01776 C3 1 0.741442 0.978447 0.263484 11.00000 0.05933 0.05296 = 0.05052 0.01715 -0.00563 0.00482 AFIX 43 H3 2 0.742441 1.035728 0.277934 11.00000 -1.20000 AFIX 0 C70 1 0.460375 0.188049 0.126421 11.00000 0.03862 0.10446 = 0.03981 0.00380 0.00867 0.02602 C8 1 0.689557 0.676981 0.105757 11.00000 0.04310 0.08681 = 0.04268 0.01869 0.01817 0.02306 C23 1 0.473001 0.872283 0.099469 11.00000 0.07145 0.08229 = 0.04446 0.02476 -0.00096 0.02670 AFIX 137 H23A 2 0.549416 0.906865 0.101709 11.00000 -1.50000 H23B 2 0.420727 0.880816 0.059751 11.00000 -1.50000 H23C 2 0.459582 0.809970 0.086422 11.00000 -1.50000 AFIX 0 C35 1 0.542792 0.437876 0.320983 11.00000 0.08839 0.04553 = 0.09681 0.02007 -0.01096 0.02439 AFIX 137 H35A 2 0.463138 0.400075 0.303648 11.00000 -1.50000 H35B 2 0.576813 0.437583 0.372945 11.00000 -1.50000 H35C 2 0.578324 0.415900 0.284887 11.00000 -1.50000 AFIX 0 C14 1 0.652861 0.721032 0.049175 11.00000 0.06141 0.10185 = 0.03905 0.02298 0.01572 0.02223 AFIX 137 H14A 2 0.573603 0.708106 0.040469 11.00000 -1.50000 H14B 2 0.665112 0.698853 -0.000129 11.00000 -1.50000 H14C 2 0.696110 0.784656 0.070554 11.00000 -1.50000 AFIX 0 C28 1 0.047326 0.681913 0.147142 11.00000 0.04503 0.09238 = 0.07673 0.01999 0.01103 0.03788 AFIX 137 H28A 2 0.050483 0.716588 0.111240 11.00000 -1.50000 H28B 2 0.005533 0.696594 0.181637 11.00000 -1.50000 H28C 2 0.010235 0.619259 0.117632 11.00000 -1.50000 AFIX 0 C10 1 0.718018 0.549220 0.124949 11.00000 0.06088 0.08937 = 0.06359 0.00756 0.02403 0.03812 C29 1 0.166060 0.753865 0.336618 11.00000 0.08322 0.11575 = 0.06834 0.02992 0.03749 0.07085 AFIX 137 H29A 2 0.185420 0.726240 0.375379 11.00000 -1.50000 H29B 2 0.084935 0.732371 0.316606 11.00000 -1.50000 H29C 2 0.198229 0.817723 0.360612 11.00000 -1.50000 AFIX 0 C36 1 0.672102 0.626486 0.464796 11.00000 0.08489 0.06720 = 0.05248 0.02455 -0.00890 0.02838 AFIX 137 H36A 2 0.746733 0.672642 0.477986 11.00000 -1.50000 H36B 2 0.678205 0.573519 0.473735 11.00000 -1.50000 H36C 2 0.631147 0.646641 0.497361 11.00000 -1.50000 AFIX 0 C9 1 0.681549 0.592611 0.076953 11.00000 0.05779 0.09874 = 0.04383 0.00416 0.02259 0.02862 AFIX 43 H9 2 0.650198 0.563310 0.022739 11.00000 -1.20000 AFIX 0 C24 1 0.233294 0.949866 0.251639 11.00000 0.10256 0.08375 = 0.07707 0.00181 -0.00748 0.07308 AFIX 137 H24A 2 0.236500 1.005646 0.243987 11.00000 -1.50000 H24B 2 0.221521 0.948190 0.301808 11.00000 -1.50000 H24C 2 0.171694 0.901108 0.210055 11.00000 -1.50000 AFIX 0 C15 1 0.706344 0.456285 0.092294 11.00000 0.10899 0.10575 = 0.09730 0.00248 0.03159 0.06073 AFIX 137 H15A 2 0.779332 0.456611 0.091747 11.00000 -1.50000 H15B 2 0.655186 0.430449 0.039291 11.00000 -1.50000 H15C 2 0.676934 0.421461 0.124645 11.00000 -1.50000 AFIX 0 PART 2 F17 4 -0.144713 0.226743 0.399908 10.50000 0.13731 0.28090 = 0.09203 0.08142 0.06047 0.16602 F16 4 -0.009002 0.315018 0.489455 10.50000 0.09669 0.07338 = 0.25434 -0.06579 0.07191 0.02182 F18 4 -0.109436 0.195426 0.495918 10.50000 0.14162 0.13100 = 0.14368 0.07704 0.11929 0.08561 PART 1 F25 4 0.069274 0.467350 0.099167 10.60000 0.13474 0.09978 = 0.06744 0.04335 0.01426 0.08234 F27 4 0.043370 0.341441 0.043642 10.60000 0.17894 0.05921 = 0.04483 0.01955 -0.03185 0.02555 F26 4 0.202067 0.445177 0.069405 10.60000 0.08072 0.25168 = 0.08080 0.10941 0.04362 0.07780 PART 2 F6 4 0.185615 0.489480 0.096780 10.40000 0.22562 0.05268 = 0.05882 0.03529 -0.01123 -0.00469 F5 4 0.028422 0.396216 0.070829 10.40000 0.07237 0.33234 = 0.07415 0.10163 0.01510 0.09201 F4 4 0.150895 0.362985 0.042446 10.40000 0.21863 0.10339 = 0.04697 0.04485 0.06255 0.10278 HKLF 4 REM cu-3470_a.res in P-1 REM R1 = 0.0484 for 11675 Fo > 4sig(Fo) and 0.0649 for all 14585 data REM 969 parameters refined using 9 restraints END WGHT 0.0639 0.7787 REM Highest difference peak 0.776, deepest hole -0.956, 1-sigma level 0.066 Q1 1 0.3599 0.5144 0.4359 11.00000 0.05 0.78 Q2 1 0.5027 0.2412 0.4637 11.00000 0.05 0.74 Q3 1 0.3446 0.6049 0.3698 11.00000 0.05 0.67 Q4 1 0.6426 0.2818 0.4193 11.00000 0.05 0.67 Q5 1 0.3817 0.6949 0.1693 11.00000 0.05 0.65 Q6 1 -0.3216 0.0101 0.0826 11.00000 0.05 0.65 Q7 1 0.5409 0.9201 0.4658 11.00000 0.05 0.52 Q8 1 0.5825 0.7015 0.2478 11.00000 0.05 0.49 Q9 1 0.2322 0.5526 0.4195 11.00000 0.05 0.44 Q10 1 0.5457 0.1598 0.4172 11.00000 0.05 0.43 Q11 1 0.4740 0.6604 0.0986 11.00000 0.05 0.42 Q12 1 0.5436 0.6535 0.1336 11.00000 0.05 0.42 ; _shelx_res_checksum 58309 _shelx_fab_file ; -16 2 4 -0.0784 0.1144 -16 2 5 -0.4878 0.1257 -16 3 2 0.7891 0.0710 -16 3 3 -0.8836 0.1633 -16 3 4 -0.1254 -0.0220 -16 3 5 0.1017 -0.0321 -16 3 6 -0.0220 -0.0087 -16 3 7 0.1209 0.1230 -16 3 8 -0.5214 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13 -4 0 -0.3609 0.0770 13 -4 1 -1.4010 0.0760 13 -4 2 0.6786 -0.0918 13 -4 3 0.2791 0.0307 13 -4 4 -0.0593 -0.0179 13 -4 5 0.4291 0.0847 13 -4 6 -0.0301 -0.0492 13 -4 7 0.3992 -0.0395 13 -4 8 -0.7887 0.2548 13 -3 0 -0.2329 0.0010 13 -3 1 0.9037 -0.0162 13 -3 2 -0.0629 0.0583 13 -3 3 0.3889 0.0732 13 -3 4 -0.6972 -0.0115 13 -3 5 0.0236 -0.0774 13 -3 6 0.2292 0.0254 13 -3 7 -1.2205 0.1039 13 -2 0 -0.2637 -0.0131 13 -2 1 0.0631 -0.0271 13 -2 2 0.4802 0.0087 13 -2 3 -1.1936 -0.1199 13 -2 4 0.6194 0.0307 13 -2 5 -0.5437 -0.0150 13 -2 6 -0.5997 0.0532 13 -2 7 1.1817 0.0459 13 -1 0 1.4776 0.0096 13 -1 1 -0.2462 0.0367 13 -1 2 -1.3535 -0.1014 13 -1 3 1.2432 0.0748 13 -1 4 -0.4831 -0.0467 13 -1 5 0.6618 0.0861 13 -1 6 0.8733 -0.0303 13 0 0 -1.8511 -0.0262 13 0 1 -0.2136 -0.0667 13 0 2 1.8040 0.1024 13 0 3 -1.0308 0.0317 13 0 4 0.3581 0.0068 13 0 5 0.0003 -0.0942 13 1 0 1.1803 0.0500 13 1 1 0.4899 0.0027 13 1 2 -1.9374 0.0250 13 1 3 0.8318 -0.1577 13 1 4 0.2672 0.0421 13 2 0 -0.5949 -0.2101 13 2 1 -0.6583 0.1942 13 2 2 1.8360 -0.1409 13 2 3 -0.2849 0.2603 13 3 0 0.3899 0.5310 13 3 1 0.8972 -0.2756 13 3 2 -1.1515 0.1680 13 4 0 -0.1377 -0.6943 13 4 1 -0.7237 0.1188 14 -16 0 0.3655 0.3925 14 -16 1 -0.2322 -0.1905 14 -16 2 0.5172 -0.1655 14 -16 3 0.1999 0.2226 14 -16 4 -0.0574 0.3622 14 -15 0 -0.0744 -0.1629 14 -15 1 0.4047 0.2067 14 -15 2 -0.1879 0.2799 14 -15 3 0.1525 0.0099 14 -15 4 0.1423 -0.2499 14 -15 5 -0.3719 0.3516 14 -14 0 0.1762 0.2467 14 -14 1 -0.4247 -0.1487 14 -14 2 -0.2265 -0.2308 14 -14 3 -0.2701 0.0532 14 -14 4 -0.5736 0.0556 14 -14 5 0.1226 -0.4712 14 -14 6 1.0173 0.2598 14 -13 0 -0.8115 -0.4284 14 -13 1 -0.1017 -0.0208 14 -13 2 0.3150 0.0944 14 -13 3 0.0226 -0.2731 14 -13 4 0.5600 -0.0239 14 -13 5 0.0551 0.4199 14 -13 6 -0.7014 -0.3091 14 -12 0 0.9322 0.2099 14 -12 1 0.5883 0.0314 14 -12 2 0.0585 0.0062 14 -12 3 0.1302 0.2614 14 -12 4 -0.2521 -0.0095 14 -12 5 0.2680 -0.2399 14 -12 6 0.6003 0.3522 14 -12 7 -1.0595 -0.0665 14 -11 0 -0.1908 0.1509 14 -11 1 -0.2194 0.1412 14 -11 2 -0.4595 -0.0895 14 -11 3 0.0428 -0.0509 14 -11 4 0.2804 0.1125 14 -11 5 -0.3897 0.1820 14 -11 6 -0.7669 -0.2645 14 -11 7 0.7177 -0.0918 14 -11 8 -0.1550 0.0349 14 -10 0 -0.4519 -0.1555 14 -10 1 -0.4885 -0.1733 14 -10 2 0.5698 0.1972 14 -10 3 -0.2860 -0.0936 14 -10 4 -0.3675 -0.0689 14 -10 5 0.0277 -0.1934 14 -10 6 0.4671 -0.0333 14 -10 7 -0.0169 0.1881 14 -10 8 -0.2156 0.2333 14 -9 0 0.5067 -0.0030 14 -9 1 0.5775 0.0050 14 -9 2 -0.6290 -0.2548 14 -9 3 0.4831 0.1377 14 -9 4 0.0660 -0.0842 14 -9 5 -0.1417 0.0567 14 -9 6 0.3716 0.2406 14 -9 7 -0.3860 -0.0108 14 -9 8 0.0028 -0.2554 14 -8 0 -0.4510 -0.0219 14 -8 1 -0.2833 0.0949 14 -8 2 0.8813 0.1631 14 -8 3 -0.7316 -0.1287 14 -8 4 -0.0040 0.0735 14 -8 5 1.0167 0.1084 14 -8 6 -0.8539 -0.0565 14 -8 7 -0.0417 -0.1749 14 -8 8 0.2990 0.0422 14 -7 0 0.5172 0.0651 14 -7 1 0.4319 -0.0795 14 -7 2 -1.1638 0.0415 14 -7 3 0.7072 0.0402 14 -7 4 0.5654 0.0653 14 -7 5 -1.4810 -0.0583 14 -7 6 0.5849 -0.2645 14 -7 7 0.6608 0.1060 14 -6 0 -0.3301 0.0308 14 -6 1 -1.0604 0.1057 14 -6 2 1.0781 -0.1902 14 -6 3 -0.1773 0.0392 14 -6 4 -0.7006 -0.0999 14 -6 5 1.0672 -0.0842 14 -6 6 -0.1998 0.2957 14 -6 7 -0.4631 -0.0274 14 -5 0 -0.2971 -0.0901 14 -5 1 1.4306 -0.1184 14 -5 2 -0.5326 0.1586 14 -5 3 -0.0677 0.0073 14 -5 4 -0.0731 0.0549 14 -5 5 -0.6318 0.0649 14 -5 6 0.1551 -0.1269 14 -4 0 0.7678 0.0855 14 -4 1 -1.0958 0.0027 14 -4 2 0.1638 -0.0108 14 -4 3 -0.5601 -0.0847 14 -4 4 0.6020 -0.0571 14 -4 5 0.3309 0.0458 14 -3 0 -0.3827 -0.1498 14 -3 1 0.5589 0.1084 14 -3 2 -0.5548 -0.0925 14 -3 3 1.1930 0.0707 14 -3 4 -0.4588 0.0549 14 -2 0 -0.4213 0.1644 14 -2 1 -0.4784 -0.0718 14 -2 2 1.2728 0.0902 14 -2 3 -1.1073 -0.0221 14 -2 4 0.5213 -0.0121 14 -1 0 0.6315 0.0355 14 -1 1 0.6664 -0.0442 14 -1 2 -1.6638 -0.0322 14 -1 3 0.8400 -0.0114 14 0 0 -0.3305 -0.3407 14 0 1 -0.7223 0.1675 14 0 2 1.7411 -0.0281 14 1 0 0.2645 0.6135 14 1 1 0.8013 -0.2711 14 2 0 -0.3395 -0.7927 15 -14 0 0.3821 0.5831 15 -14 1 0.4695 0.1060 15 -14 2 -0.0924 -0.1521 15 -14 3 -0.3533 0.1886 15 -13 0 -0.2528 -0.3112 15 -13 1 -0.6605 0.0323 15 -13 2 -0.2006 0.0749 15 -13 3 0.3673 -0.1371 15 -13 4 -0.2572 -0.1896 15 -12 0 -0.0210 0.0253 15 -12 1 0.1283 -0.3347 15 -12 2 0.2904 0.0850 15 -12 3 -0.4541 -0.0122 15 -11 0 -0.0161 -0.1431 15 -11 1 0.3896 0.3960 15 -11 2 -0.2469 -0.3065 15 -11 3 0.3516 0.0609 15 -10 0 0.1759 0.2461 15 -10 1 -0.4313 -0.1577 15 -10 2 0.2639 0.4188 15 -10 3 -0.0388 -0.1307 15 -10 4 -0.0976 0.1326 15 -10 5 0.0134 -0.0312 15 -9 0 -0.1395 0.0528 15 -9 1 0.3728 -0.0565 15 -9 2 -0.2589 -0.3517 15 -9 3 -0.0238 0.2835 15 -9 4 0.0631 -0.1510 15 -9 5 -0.6469 -0.2079 15 -8 0 0.0819 -0.3480 15 -8 1 -0.5410 0.1015 15 -8 2 0.2469 0.1833 15 -8 3 -0.1025 -0.3191 15 -8 4 -0.4557 -0.0078 15 -8 5 0.9213 0.1316 15 -7 0 -0.3055 0.2341 15 -7 1 0.8065 -0.1008 15 -7 2 -0.2640 -0.0217 15 -7 3 -0.0168 0.1891 15 -7 4 0.4928 0.0851 15 -7 5 -0.6857 0.1664 15 -6 0 0.7390 0.0750 15 -6 1 -0.9349 0.0803 15 -6 2 0.1702 -0.0398 15 -6 3 0.0045 -0.0693 15 -5 0 -0.9726 -0.3012 15 -5 1 0.8813 0.0241 15 -5 2 -0.1350 0.0010 15 -5 3 0.5186 0.0051 15 -4 0 0.7999 0.4157 15 -4 1 -0.8290 -0.1043 15 -4 2 0.4520 0.0189 15 -4 3 -0.8246 0.0474 15 -3 0 -0.5667 -0.3063 15 -3 1 0.8457 0.0232 15 -3 2 -0.8613 0.0134 15 -2 0 0.5227 -0.1067 15 -2 1 -0.7437 0.1089 15 -1 0 -0.3128 0.5400 16 -8 0 0.2864 -0.3513 16 -7 0 -0.5430 -0.1174 16 -7 1 0.0755 0.0553 16 -6 0 0.6003 0.4321 16 -5 0 -0.5830 -0.4599 0 0 0 0.0 0.0 ; _shelx_fab_checksum 88527 _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 0.48690(2) 0.69242(2) 0.17769(2) 0.03903(8) Uani 1 1 d . . . . . F15 F 0.1299(2) 0.04040(16) 0.52442(12) 0.0556(6) Uani 1 1 d . . . . . F24 F -0.0504(2) -0.16152(14) 0.10128(13) 0.0555(6) Uani 1 1 d . . . . . F14 F 0.0683(2) -0.04847(15) 0.40846(14) 0.0596(6) Uani 1 1 d . . . . . F13 F 0.23933(19) 0.04404(17) 0.45412(15) 0.0612(6) Uani 1 1 d . . . . . F23 F 0.0701(2) -0.10112(15) 0.04976(16) 0.0621(6) Uani 1 1 d . . . . . F22 F -0.1037(2) -0.15536(15) -0.01295(13) 0.0661(7) Uani 1 1 d . . . . . F7 F 0.3813(2) 0.16457(19) 0.06087(13) 0.0646(7) Uani 1 1 d . . . . . F19 F -0.2219(3) 0.1515(2) 0.0525(2) 0.0921(10) Uani 1 1 d . . . . . F11 F 0.6207(2) 0.2028(3) 0.40291(17) 0.0895(10) Uani 1 1 d . . . . . F12 F 0.4866(2) 0.1747(2) 0.44714(16) 0.0871(9) Uani 1 1 d . . . . . N3 N 0.3208(3) 0.7405(2) 0.28337(17) 0.0426(7) Uani 1 1 d . . . . . N2 N 0.5126(2) 0.54918(19) 0.25880(18) 0.0438(7) Uani 1 1 d . . . . . F3 F 0.2377(3) 0.59297(19) 0.38211(18) 0.0853(9) Uani 1 1 d . . . . . F21 F -0.2811(3) 0.0992(3) 0.1353(3) 0.1108(13) Uani 1 1 d . . . . . N1 N 0.5973(2) 0.67049(19) 0.35103(16) 0.0389(6) Uani 1 1 d . . . . . N4 N 0.2438(2) 0.6940(2) 0.16106(17) 0.0410(6) Uani 1 1 d . . . . . F10 F 0.5771(4) 0.3047(2) 0.45410(19) 0.1287(18) Uani 1 1 d . . . . . C47 C 0.0558(2) 0.1252(2) 0.18173(17) 0.0301(6) Uani 1 1 d . . . . . C39 C 0.1695(2) 0.3003(2) 0.24917(18) 0.0325(6) Uani 1 1 d . . . . . C55 C 0.1185(2) 0.1846(2) 0.33002(17) 0.0310(6) Uani 1 1 d . . . . . C63 C 0.2798(2) 0.20103(19) 0.25918(17) 0.0299(6) Uani 1 1 d . . . . . C44 C 0.2163(3) 0.3741(2) 0.31495(19) 0.0360(7) Uani 1 1 d . . . . . H44 H 0.239108 0.367010 0.364250 0.043 Uiso 1 1 calc R U . . . C57 C 0.1048(3) 0.1009(2) 0.42179(19) 0.0363(7) Uani 1 1 d . . . . . C48 C 0.0579(3) 0.0453(2) 0.14566(18) 0.0326(6) Uani 1 1 d . . . . . H48 H 0.125101 0.037224 0.159524 0.039 Uiso 1 1 calc R U . . . C49 C -0.0352(3) -0.0231(2) 0.08995(18) 0.0352(7) Uani 1 1 d . . . . . C68 C 0.3574(3) 0.2144(2) 0.32865(18) 0.0329(6) Uani 1 1 d . . . . . H68 H 0.338772 0.225182 0.375484 0.039 Uiso 1 1 calc R U . . . C25 C 0.3423(3) 0.7182(2) 0.21576(19) 0.0359(7) Uani 1 1 d . . . . . C60 C 0.0520(3) 0.2207(2) 0.36207(19) 0.0370(7) Uani 1 1 d . . . . . H60 H 0.032947 0.262480 0.342644 0.044 Uiso 1 1 calc R U . . . C52 C -0.0462(3) 0.1323(2) 0.15779(19) 0.0361(7) Uani 1 1 d . . . . . H52 H -0.052546 0.184863 0.181701 0.043 Uiso 1 1 calc R U . . . F9 F 0.5121(4) 0.1364(4) 0.11782(19) 0.1337(19) Uani 1 1 d . . . . . C64 C 0.3158(3) 0.1913(2) 0.19358(18) 0.0352(7) Uani 1 1 d . . . . . H64 H 0.266871 0.183653 0.145176 0.042 Uiso 1 1 calc R U . . . C56 C 0.1414(3) 0.1223(2) 0.36155(18) 0.0339(6) Uani 1 1 d . . . . . H56 H 0.183565 0.093963 0.340535 0.041 Uiso 1 1 calc R U . . . C40 C 0.1416(3) 0.3166(2) 0.17836(19) 0.0363(7) Uani 1 1 d . . . . . H40 H 0.110474 0.268612 0.131734 0.044 Uiso 1 1 calc R U . . . F30 F -0.1627(9) 0.1982(7) 0.4038(10) 0.108(7) Uani 0.5 1 d . . P A 1 C59 C 0.0130(3) 0.1970(2) 0.4216(2) 0.0412(8) Uani 1 1 d . . . . . C50 C -0.1342(3) -0.0138(2) 0.0670(2) 0.0423(8) Uani 1 1 d . . . . . H50 H -0.197781 -0.060472 0.029207 0.051 Uiso 1 1 calc R U . . . C43 C 0.2309(3) 0.4575(2) 0.3111(2) 0.0423(8) Uani 1 1 d . . . . . C67 C 0.4613(3) 0.2126(2) 0.33169(19) 0.0365(7) Uani 1 1 d . . . . . F2 F 0.2531(5) 0.5105(2) 0.44329(18) 0.145(2) Uani 1 1 d . . . . . C61 C 0.1356(3) 0.0351(2) 0.4521(2) 0.0448(8) Uani 1 1 d . . . . . C30 C 0.4020(3) 0.7733(3) 0.3596(2) 0.0518(9) Uani 1 1 d . . . . . H30A H 0.398123 0.724297 0.380053 0.078 Uiso 1 1 calc R U . . . H30B H 0.385851 0.816065 0.394570 0.078 Uiso 1 1 calc R U . . . H30C H 0.476748 0.801572 0.355643 0.078 Uiso 1 1 calc R U . . . C41 C 0.1577(3) 0.4004(2) 0.1737(2) 0.0417(8) Uani 1 1 d D . . . . C51 C -0.1378(3) 0.0656(2) 0.1007(2) 0.0423(8) Uani 1 1 d . . . . . C32 C 0.5358(3) 0.6359(2) 0.27511(19) 0.0358(7) Uani 1 1 d . . . . . C53 C -0.0294(3) -0.1092(2) 0.05699(19) 0.0397(7) Uani 1 1 d . . . . . F8 F 0.5323(3) 0.2678(3) 0.1306(2) 0.1359(19) Uani 1 1 d . . . . . C34 C 0.5582(3) 0.5295(3) 0.3232(3) 0.0536(10) Uani 1 1 d . . . . . C38 C 0.6470(3) 0.7630(2) 0.3968(2) 0.0433(8) Uani 1 1 d . . . . . H38A H 0.641771 0.798643 0.362417 0.065 Uiso 1 1 calc R U . . . H38B H 0.725336 0.779883 0.424486 0.065 Uiso 1 1 calc R U . . . H38C H 0.607163 0.772725 0.434348 0.065 Uiso 1 1 calc R U . . . C58 C 0.0402(3) 0.1378(2) 0.4535(2) 0.0418(8) Uani 1 1 d . . . . . H58 H 0.015566 0.123291 0.495212 0.050 Uiso 1 1 calc R U . . . C1 C 0.6375(3) 0.8201(3) 0.2234(2) 0.0444(8) Uani 1 1 d . . . . . C69 C 0.5387(3) 0.2258(3) 0.4081(2) 0.0471(9) Uani 1 1 d . . . . . C66 C 0.4937(3) 0.2009(2) 0.2657(2) 0.0431(8) Uani 1 1 d . . . . . H66 H 0.563858 0.198762 0.267420 0.052 Uiso 1 1 calc R U . . . F20 F -0.3200(3) 0.0169(2) 0.0202(3) 0.172(3) Uani 1 1 d . . . . . C42 C 0.2024(3) 0.4718(2) 0.2406(2) 0.0448(8) Uani 1 1 d . . . . . H42 H 0.213104 0.529060 0.238030 0.054 Uiso 1 1 calc R U . . . B1 B 0.1571(3) 0.2036(2) 0.2549(2) 0.0306(7) Uani 1 1 d . . . . . C65 C 0.4206(3) 0.1924(2) 0.1966(2) 0.0424(8) Uani 1 1 d . . . . . C6 C 0.7359(3) 0.8105(3) 0.2172(2) 0.0489(9) Uani 1 1 d . . . . . F1 F 0.3827(3) 0.5735(3) 0.4026(3) 0.177(3) Uani 1 1 d . . . . . C27 C 0.2112(3) 0.7314(3) 0.2714(2) 0.0510(9) Uani 1 1 d . . . . . F28 F -0.0357(14) 0.3187(10) 0.4534(10) 0.091(5) Uani 0.5 1 d . . P A 1 C2 C 0.6410(3) 0.9051(3) 0.2453(2) 0.0493(9) Uani 1 1 d . . . . . C16 C 0.5385(3) 0.9209(2) 0.2475(2) 0.0515(9) Uani 1 1 d . . . . . C33 C 0.6114(3) 0.6061(3) 0.3814(2) 0.0493(9) Uani 1 1 d . . . . . C17 C 0.4565(4) 0.9019(3) 0.1774(2) 0.0556(10) Uani 1 1 d . . . . . C21 C 0.5242(4) 0.9566(2) 0.3182(2) 0.0528(10) Uani 1 1 d . . . . . F29 F -0.0611(16) 0.2362(13) 0.5215(9) 0.121(7) Uani 0.5 1 d . . P A 1 C37 C 0.4534(3) 0.4827(3) 0.1824(2) 0.0581(11) Uani 1 1 d . . . . . H37A H 0.420920 0.508358 0.146531 0.087 Uiso 1 1 calc R U . . . H37B H 0.394072 0.432891 0.186935 0.087 Uiso 1 1 calc R U . . . H37C H 0.505604 0.462522 0.162566 0.087 Uiso 1 1 calc R U . . . C5 C 0.8363(3) 0.8857(3) 0.2381(2) 0.0629(12) Uani 1 1 d . . . . . H5 H 0.903173 0.878825 0.236459 0.075 Uiso 1 1 calc R U . . . C26 C 0.1629(3) 0.7022(3) 0.1943(2) 0.0522(9) Uani 1 1 d . . . . . C18 C 0.3588(4) 0.9121(3) 0.1805(3) 0.0615(12) Uani 1 1 d . . . . . H18 H 0.302987 0.898349 0.133389 0.074 Uiso 1 1 calc R U . . . C22 C 0.6137(4) 0.9853(3) 0.3946(2) 0.0594(11) Uani 1 1 d . . . . . H22A H 0.651401 0.945112 0.392630 0.089 Uiso 1 1 calc R U . . . H22B H 0.579795 0.984347 0.436607 0.089 Uiso 1 1 calc R U . . . H22C H 0.667850 1.044946 0.404007 0.089 Uiso 1 1 calc R U . . . C7 C 0.7354(3) 0.7216(3) 0.1858(2) 0.0522(10) Uani 1 1 d . . . . . C62 C -0.0611(4) 0.2353(3) 0.4515(3) 0.0567(10) Uani 1 1 d . . . . . C4 C 0.8383(4) 0.9688(3) 0.2607(3) 0.0681(13) Uani 1 1 d . . . . . H4 H 0.905957 1.018929 0.274293 0.082 Uiso 1 1 calc R U . . . C12 C 0.7805(3) 0.6813(3) 0.2346(2) 0.0544(10) Uani 1 1 d . . . . . C19 C 0.3405(4) 0.9417(3) 0.2502(3) 0.0640(13) Uani 1 1 d . . . . . C31 C 0.2251(3) 0.6709(3) 0.0769(2) 0.0528(10) Uani 1 1 d . . . . . H31A H 0.215290 0.718246 0.058602 0.079 Uiso 1 1 calc R U . . . H31B H 0.158229 0.616409 0.050769 0.079 Uiso 1 1 calc R U . . . H31C H 0.289467 0.662435 0.065295 0.079 Uiso 1 1 calc R U . . . C45 C 0.2793(4) 0.5333(3) 0.3839(2) 0.0572(11) Uani 1 1 d . . . . . C46 C 0.1243(4) 0.4130(3) 0.0972(2) 0.0578(11) Uani 1 1 d D . . B 1 C20 C 0.4248(4) 0.9650(3) 0.3178(3) 0.0610(12) Uani 1 1 d . . . . . H20 H 0.414401 0.987591 0.365922 0.073 Uiso 1 1 calc R U . . . C11 C 0.7687(4) 0.5953(4) 0.2036(3) 0.0678(13) Uani 1 1 d . . . . . H11 H 0.795968 0.567414 0.237129 0.081 Uiso 1 1 calc R U . . . C13 C 0.8437(4) 0.7298(3) 0.3191(2) 0.0633(12) Uani 1 1 d . . . . . H13A H 0.923661 0.754365 0.325600 0.095 Uiso 1 1 calc R U . . . H13B H 0.827620 0.689090 0.349348 0.095 Uiso 1 1 calc R U . . . H13C H 0.820836 0.777402 0.337181 0.095 Uiso 1 1 calc R U . . . C54 C -0.2417(4) 0.0810(3) 0.0771(3) 0.0660(13) Uani 1 1 d . . . . . C3 C 0.7414(4) 0.9784(3) 0.2635(3) 0.0629(12) Uani 1 1 d . . . . . H3 H 0.742441 1.035728 0.277934 0.075 Uiso 1 1 calc R U . . . C70 C 0.4604(3) 0.1880(4) 0.1264(2) 0.0656(13) Uani 1 1 d . . . . . C8 C 0.6896(3) 0.6770(3) 0.1058(2) 0.0579(11) Uani 1 1 d . . . . . C23 C 0.4730(4) 0.8723(4) 0.0995(3) 0.0695(13) Uani 1 1 d . . . . . H23A H 0.549416 0.906865 0.101709 0.104 Uiso 1 1 calc R U . . . H23B H 0.420727 0.880816 0.059751 0.104 Uiso 1 1 calc R U . . . H23C H 0.459582 0.809970 0.086422 0.104 Uiso 1 1 calc R U . . . C35 C 0.5428(5) 0.4379(3) 0.3210(4) 0.0845(18) Uani 1 1 d . . . . . H35A H 0.463138 0.400075 0.303648 0.127 Uiso 1 1 calc R U . . . H35B H 0.576813 0.437583 0.372945 0.127 Uiso 1 1 calc R U . . . H35C H 0.578324 0.415900 0.284887 0.127 Uiso 1 1 calc R U . . . C14 C 0.6529(4) 0.7210(4) 0.0492(2) 0.0703(13) Uani 1 1 d . . . . . H14A H 0.573603 0.708106 0.040469 0.105 Uiso 1 1 calc R U . . . H14B H 0.665112 0.698853 -0.000129 0.105 Uiso 1 1 calc R U . . . H14C H 0.696110 0.784656 0.070554 0.105 Uiso 1 1 calc R U . . . C28 C 0.0473(4) 0.6819(4) 0.1471(3) 0.0708(14) Uani 1 1 d . . . . . H28A H 0.050483 0.716588 0.111240 0.106 Uiso 1 1 calc R U . . . H28B H 0.005533 0.696594 0.181637 0.106 Uiso 1 1 calc R U . . . H28C H 0.010235 0.619259 0.117632 0.106 Uiso 1 1 calc R U . . . C10 C 0.7180(4) 0.5492(4) 0.1249(3) 0.0711(14) Uani 1 1 d . . . . . C29 C 0.1661(4) 0.7539(4) 0.3366(3) 0.0778(16) Uani 1 1 d . . . . . H29A H 0.185420 0.726240 0.375379 0.117 Uiso 1 1 calc R U . . . H29B H 0.084935 0.732371 0.316606 0.117 Uiso 1 1 calc R U . . . H29C H 0.198229 0.817723 0.360612 0.117 Uiso 1 1 calc R U . . . C36 C 0.6721(4) 0.6265(3) 0.4648(3) 0.0727(14) Uani 1 1 d . . . . . H36A H 0.746733 0.672642 0.477986 0.109 Uiso 1 1 calc R U . . . H36B H 0.678205 0.573519 0.473735 0.109 Uiso 1 1 calc R U . . . H36C H 0.631147 0.646641 0.497361 0.109 Uiso 1 1 calc R U . . . C9 C 0.6815(4) 0.5926(4) 0.0770(3) 0.0696(14) Uani 1 1 d . . . . . H9 H 0.650198 0.563310 0.022739 0.084 Uiso 1 1 calc R U . . . C24 C 0.2333(5) 0.9499(4) 0.2516(3) 0.0875(19) Uani 1 1 d . . . . . H24A H 0.236500 1.005646 0.243987 0.131 Uiso 1 1 calc R U . . . H24B H 0.221521 0.948190 0.301808 0.131 Uiso 1 1 calc R U . . . H24C H 0.171694 0.901108 0.210055 0.131 Uiso 1 1 calc R U . . . C15 C 0.7063(6) 0.4563(4) 0.0923(4) 0.104(2) Uani 1 1 d . . . . . H15A H 0.779332 0.456611 0.091747 0.156 Uiso 1 1 calc R U . . . H15B H 0.655186 0.430449 0.039291 0.156 Uiso 1 1 calc R U . . . H15C H 0.676934 0.421461 0.124645 0.156 Uiso 1 1 calc R U . . . F17 F -0.1447(13) 0.2267(14) 0.3999(8) 0.139(8) Uani 0.5 1 d . . P A 2 F16 F -0.0090(16) 0.3150(11) 0.4895(14) 0.162(10) Uani 0.5 1 d . . P A 2 F18 F -0.1094(15) 0.1954(12) 0.4959(9) 0.112(6) Uani 0.5 1 d . . P A 2 F25 F 0.0693(10) 0.4674(7) 0.0992(5) 0.090(3) Uani 0.6 1 d D . P B 1 F27 F 0.0434(12) 0.3414(4) 0.0436(4) 0.111(4) Uani 0.6 1 d D . P B 1 F26 F 0.2021(6) 0.4452(12) 0.0694(6) 0.122(4) Uani 0.6 1 d D . P B 1 F6 F 0.186(2) 0.4895(7) 0.0968(7) 0.136(9) Uani 0.4 1 d . . P C 2 F5 F 0.0284(11) 0.396(2) 0.0708(9) 0.151(8) Uani 0.4 1 d . . P D 2 F4 F 0.151(2) 0.3630(11) 0.0424(6) 0.105(4) Uani 0.4 1 d . . P E 2 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 0.03514(12) 0.04685(14) 0.02980(11) 0.00713(9) 0.00490(8) 0.01620(9) F15 0.0640(14) 0.0601(14) 0.0395(11) 0.0275(10) 0.0098(10) 0.0175(11) F24 0.0855(16) 0.0386(12) 0.0516(13) 0.0192(10) 0.0254(12) 0.0302(12) F14 0.0738(15) 0.0414(12) 0.0521(13) 0.0168(10) 0.0042(12) 0.0171(11) F13 0.0521(13) 0.0768(17) 0.0732(16) 0.0469(14) 0.0193(12) 0.0331(12) F23 0.0680(15) 0.0425(12) 0.0797(17) 0.0091(12) 0.0349(13) 0.0257(11) F22 0.0915(18) 0.0458(13) 0.0370(11) -0.0097(10) -0.0071(12) 0.0291(13) F7 0.0538(13) 0.0911(19) 0.0359(11) 0.0090(12) 0.0115(10) 0.0221(13) F19 0.083(2) 0.105(2) 0.109(2) 0.054(2) 0.0094(18) 0.0614(19) F11 0.0653(17) 0.156(3) 0.0649(17) 0.0372(19) 0.0056(14) 0.071(2) F12 0.0678(17) 0.135(3) 0.0552(16) 0.0459(17) 0.0043(13) 0.0349(18) N3 0.0476(16) 0.0485(17) 0.0391(15) 0.0130(13) 0.0118(13) 0.0293(14) N2 0.0375(14) 0.0373(16) 0.0456(17) 0.0030(13) 0.0011(13) 0.0151(12) F3 0.103(2) 0.0580(17) 0.0780(19) -0.0109(14) 0.0084(17) 0.0444(16) F21 0.078(2) 0.172(4) 0.149(3) 0.091(3) 0.058(2) 0.090(3) N1 0.0378(14) 0.0371(15) 0.0341(14) 0.0078(12) -0.0005(11) 0.0147(12) N4 0.0391(15) 0.0458(17) 0.0364(15) 0.0086(13) 0.0051(12) 0.0214(13) F10 0.170(4) 0.0646(19) 0.072(2) -0.0279(16) -0.078(2) 0.052(2) C47 0.0319(14) 0.0330(16) 0.0240(13) 0.0089(12) 0.0044(12) 0.0139(12) C39 0.0320(15) 0.0323(16) 0.0309(15) 0.0071(12) 0.0050(12) 0.0146(13) C55 0.0300(14) 0.0270(15) 0.0277(14) 0.0035(12) 0.0010(12) 0.0092(12) C63 0.0293(14) 0.0231(14) 0.0301(15) 0.0034(11) 0.0020(12) 0.0093(11) C44 0.0420(17) 0.0300(16) 0.0308(15) 0.0065(13) 0.0028(13) 0.0151(13) C57 0.0320(15) 0.0353(17) 0.0329(16) 0.0105(13) 0.0024(13) 0.0077(13) C48 0.0343(15) 0.0322(16) 0.0303(15) 0.0109(13) 0.0047(12) 0.0144(13) C49 0.0416(17) 0.0290(16) 0.0289(15) 0.0055(12) 0.0056(13) 0.0123(13) C68 0.0348(15) 0.0312(16) 0.0266(14) 0.0052(12) 0.0023(12) 0.0125(13) C25 0.0363(16) 0.0396(18) 0.0358(16) 0.0123(14) 0.0102(13) 0.0201(14) C60 0.0363(16) 0.0382(18) 0.0360(17) 0.0099(14) 0.0078(13) 0.0174(14) C52 0.0346(16) 0.0319(16) 0.0359(16) 0.0056(13) 0.0039(13) 0.0135(13) F9 0.148(3) 0.266(6) 0.069(2) 0.054(3) 0.057(2) 0.165(4) C64 0.0310(15) 0.0374(17) 0.0292(15) 0.0067(13) 0.0034(12) 0.0103(13) C56 0.0327(15) 0.0341(16) 0.0292(15) 0.0074(13) 0.0035(12) 0.0116(13) C40 0.0411(17) 0.0316(16) 0.0318(16) 0.0069(13) 0.0065(13) 0.0141(14) F30 0.035(3) 0.068(4) 0.184(16) -0.023(6) 0.029(5) 0.017(3) C59 0.0386(17) 0.0433(19) 0.0374(17) 0.0057(15) 0.0113(14) 0.0160(15) C50 0.0384(17) 0.0343(18) 0.0387(18) 0.0054(14) -0.0032(14) 0.0088(14) C43 0.0513(19) 0.0303(17) 0.0364(17) 0.0032(14) 0.0045(15) 0.0154(15) C67 0.0329(15) 0.0335(17) 0.0340(16) 0.0045(13) -0.0008(13) 0.0129(13) F2 0.302(6) 0.0521(18) 0.0477(17) 0.0017(14) 0.037(3) 0.051(3) C61 0.0461(19) 0.043(2) 0.0407(19) 0.0174(16) 0.0074(15) 0.0137(16) C30 0.062(2) 0.059(2) 0.0368(19) 0.0118(17) 0.0066(17) 0.033(2) C41 0.052(2) 0.0360(18) 0.0367(18) 0.0134(14) 0.0087(15) 0.0188(15) C51 0.0342(16) 0.0386(18) 0.047(2) 0.0106(15) 0.0010(15) 0.0152(14) C32 0.0332(15) 0.0359(17) 0.0335(16) 0.0075(13) 0.0039(13) 0.0139(13) C53 0.0513(19) 0.0316(17) 0.0314(16) 0.0077(13) 0.0097(14) 0.0139(15) F8 0.100(3) 0.148(4) 0.068(2) 0.003(2) 0.0389(19) -0.046(2) C34 0.050(2) 0.042(2) 0.063(3) 0.0166(19) 0.0013(19) 0.0217(17) C38 0.0432(18) 0.0407(19) 0.0347(17) 0.0045(15) 0.0001(14) 0.0150(15) C58 0.0398(17) 0.044(2) 0.0345(17) 0.0090(15) 0.0120(14) 0.0106(15) C1 0.0407(18) 0.049(2) 0.0331(17) 0.0154(15) 0.0033(14) 0.0090(15) C69 0.0425(19) 0.049(2) 0.0418(19) 0.0081(16) -0.0006(16) 0.0203(16) C66 0.0322(16) 0.047(2) 0.0400(18) 0.0007(15) 0.0029(14) 0.0170(15) F20 0.081(2) 0.090(3) 0.236(5) -0.051(3) -0.093(3) 0.048(2) C42 0.061(2) 0.0288(17) 0.0410(19) 0.0113(14) 0.0068(17) 0.0179(16) B1 0.0321(16) 0.0282(17) 0.0281(16) 0.0053(13) 0.0046(13) 0.0131(14) C65 0.0368(17) 0.050(2) 0.0314(16) 0.0020(15) 0.0052(14) 0.0168(15) C6 0.0406(18) 0.065(3) 0.0316(17) 0.0171(17) 0.0073(15) 0.0118(17) F1 0.0575(19) 0.170(4) 0.167(4) -0.131(4) -0.022(2) 0.030(2) C27 0.050(2) 0.061(2) 0.056(2) 0.0187(19) 0.0200(18) 0.0365(19) F28 0.108(11) 0.057(7) 0.151(12) 0.037(8) 0.089(10) 0.051(8) C2 0.049(2) 0.047(2) 0.0370(18) 0.0156(16) -0.0010(16) 0.0083(17) C16 0.055(2) 0.0369(19) 0.049(2) 0.0158(17) -0.0048(18) 0.0130(17) C33 0.047(2) 0.045(2) 0.050(2) 0.0163(17) -0.0002(17) 0.0204(17) C17 0.068(3) 0.044(2) 0.042(2) 0.0141(17) -0.0042(18) 0.0195(19) C21 0.068(2) 0.0309(18) 0.043(2) 0.0043(15) -0.0080(18) 0.0186(17) F29 0.182(17) 0.22(2) 0.068(6) 0.071(10) 0.080(9) 0.161(16) C37 0.053(2) 0.042(2) 0.057(2) -0.0092(18) -0.0013(19) 0.0183(18) C5 0.039(2) 0.088(4) 0.042(2) 0.022(2) 0.0058(17) 0.007(2) C26 0.046(2) 0.061(2) 0.059(2) 0.019(2) 0.0155(18) 0.0326(19) C18 0.073(3) 0.048(2) 0.053(2) 0.0129(19) -0.010(2) 0.032(2) C22 0.070(3) 0.047(2) 0.042(2) 0.0038(18) -0.0080(19) 0.023(2) C7 0.0348(17) 0.084(3) 0.0374(19) 0.0165(19) 0.0145(15) 0.0227(19) C62 0.058(2) 0.064(3) 0.059(3) 0.019(2) 0.030(2) 0.031(2) C4 0.054(2) 0.068(3) 0.051(2) 0.020(2) 0.000(2) -0.004(2) C12 0.045(2) 0.077(3) 0.046(2) 0.017(2) 0.0193(17) 0.029(2) C19 0.079(3) 0.046(2) 0.062(3) 0.010(2) -0.006(2) 0.039(2) C31 0.047(2) 0.064(3) 0.0391(19) 0.0101(18) 0.0009(16) 0.0241(19) C45 0.083(3) 0.0327(19) 0.044(2) 0.0039(16) 0.004(2) 0.024(2) C46 0.078(3) 0.044(2) 0.044(2) 0.0152(18) 0.003(2) 0.024(2) C20 0.079(3) 0.041(2) 0.053(2) 0.0027(18) -0.003(2) 0.034(2) C11 0.057(3) 0.097(4) 0.061(3) 0.028(3) 0.022(2) 0.040(3) C13 0.050(2) 0.097(4) 0.045(2) 0.019(2) 0.0096(18) 0.037(2) C54 0.045(2) 0.045(2) 0.085(3) 0.005(2) -0.010(2) 0.0178(18) C3 0.059(3) 0.053(3) 0.051(2) 0.017(2) -0.006(2) 0.005(2) C70 0.039(2) 0.104(4) 0.040(2) 0.004(2) 0.0087(17) 0.026(2) C8 0.043(2) 0.087(3) 0.043(2) 0.019(2) 0.0182(17) 0.023(2) C23 0.071(3) 0.082(3) 0.044(2) 0.025(2) -0.001(2) 0.027(3) C35 0.088(4) 0.046(3) 0.097(4) 0.020(3) -0.011(3) 0.024(3) C14 0.061(3) 0.102(4) 0.039(2) 0.023(2) 0.016(2) 0.022(3) C28 0.045(2) 0.092(4) 0.077(3) 0.020(3) 0.011(2) 0.038(2) C10 0.061(3) 0.089(4) 0.064(3) 0.008(3) 0.024(2) 0.038(3) C29 0.083(3) 0.116(5) 0.068(3) 0.030(3) 0.037(3) 0.071(3) C36 0.085(3) 0.067(3) 0.052(3) 0.025(2) -0.009(2) 0.028(3) C9 0.058(3) 0.099(4) 0.044(2) 0.004(2) 0.023(2) 0.029(3) C24 0.103(4) 0.084(4) 0.077(3) 0.002(3) -0.007(3) 0.073(3) C15 0.109(5) 0.106(5) 0.097(5) 0.002(4) 0.032(4) 0.061(4) F17 0.137(13) 0.28(2) 0.092(8) 0.081(12) 0.060(9) 0.166(15) F16 0.097(8) 0.073(10) 0.25(2) -0.066(12) 0.072(14) 0.022(7) F18 0.142(12) 0.131(10) 0.144(16) 0.077(10) 0.119(12) 0.086(8) F25 0.135(8) 0.100(5) 0.067(4) 0.043(4) 0.014(4) 0.082(6) F27 0.179(10) 0.059(4) 0.045(4) 0.020(3) -0.032(5) 0.026(4) F26 0.081(5) 0.252(15) 0.081(6) 0.109(8) 0.044(5) 0.078(8) F6 0.23(2) 0.053(5) 0.059(6) 0.035(5) -0.011(8) -0.005(7) F5 0.072(7) 0.33(3) 0.074(10) 0.102(15) 0.015(7) 0.092(15) F4 0.219(16) 0.103(8) 0.047(4) 0.045(5) 0.063(7) 0.103(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn 0.0259 5.4591 '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 C32 Sn1 C25 95.96(11) . . ? C1 Sn1 C25 107.70(13) . . ? C1 Sn1 C32 96.71(12) . . ? C25 N3 C30 124.9(3) . . ? C25 N3 C27 111.6(3) . . ? C27 N3 C30 123.5(3) . . ? C32 N2 C34 111.7(3) . . ? C32 N2 C37 125.8(3) . . ? C34 N2 C37 122.4(3) . . ? C32 N1 C38 126.3(3) . . ? C32 N1 C33 111.4(3) . . ? C33 N1 C38 122.3(3) . . ? C25 N4 C26 111.5(3) . . ? C25 N4 C31 125.6(3) . . ? C26 N4 C31 122.6(3) . . ? C48 C47 C52 115.6(3) . . ? C48 C47 B1 124.5(3) . . ? C52 C47 B1 119.6(3) . . ? C44 C39 C40 115.3(3) . . ? C44 C39 B1 121.6(3) . . ? C40 C39 B1 122.9(3) . . ? C60 C55 C56 115.2(3) . . ? C60 C55 B1 123.7(3) . . ? C56 C55 B1 120.8(3) . . ? C68 C63 B1 122.9(3) . . ? C64 C63 C68 115.5(3) . . ? C64 C63 B1 121.4(3) . . ? C39 C44 H44 118.7 . . ? C43 C44 C39 122.5(3) . . ? C43 C44 H44 118.7 . . ? C56 C57 C61 118.2(3) . . ? C56 C57 C58 121.6(3) . . ? C58 C57 C61 120.2(3) . . ? C47 C48 H48 118.9 . . ? C49 C48 C47 122.2(3) . . ? C49 C48 H48 118.9 . . ? C48 C49 C53 119.5(3) . . ? C50 C49 C48 120.9(3) . . ? C50 C49 C53 119.6(3) . . ? C63 C68 H68 118.8 . . ? C67 C68 C63 122.4(3) . . ? C67 C68 H68 118.8 . . ? N3 C25 Sn1 136.1(2) . . ? N3 C25 N4 103.9(3) . . ? N4 C25 Sn1 119.0(2) . . ? C55 C60 H60 119.0 . . ? C59 C60 C55 122.0(3) . . ? C59 C60 H60 119.0 . . ? C47 C52 H52 118.8 . . ? C51 C52 C47 122.5(3) . . ? C51 C52 H52 118.8 . . ? C63 C64 H64 118.8 . . ? C65 C64 C63 122.3(3) . . ? C65 C64 H64 118.8 . . ? C55 C56 H56 118.8 . . ? C57 C56 C55 122.5(3) . . ? C57 C56 H56 118.8 . . ? C39 C40 H40 118.7 . . ? C41 C40 C39 122.7(3) . . ? C41 C40 H40 118.7 . . ? C60 C59 C62 119.5(3) . . ? C58 C59 C60 121.6(3) . . ? C58 C59 C62 118.9(3) . . ? C49 C50 H50 121.0 . . ? C49 C50 C51 118.1(3) . . ? C51 C50 H50 121.0 . . ? C44 C43 C45 119.7(3) . . ? C42 C43 C44 121.0(3) . . ? C42 C43 C45 119.2(3) . . ? C68 C67 C69 119.1(3) . . ? C66 C67 C68 120.7(3) . . ? C66 C67 C69 120.2(3) . . ? F15 C61 F14 105.6(3) . . ? F15 C61 C57 113.1(3) . . ? F14 C61 C57 112.5(3) . . ? F13 C61 F15 106.4(3) . . ? F13 C61 F14 106.2(3) . . ? F13 C61 C57 112.5(3) . . ? N3 C30 H30A 109.5 . . ? N3 C30 H30B 109.5 . . ? N3 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C40 C41 C46 120.1(3) . . ? C42 C41 C40 120.3(3) . . ? C42 C41 C46 119.7(3) . . ? C52 C51 C50 120.8(3) . . ? C52 C51 C54 118.3(3) . . ? C50 C51 C54 120.9(3) . . ? N2 C32 Sn1 120.4(2) . . ? N2 C32 N1 104.0(3) . . ? N1 C32 Sn1 135.3(2) . . ? F24 C53 C49 112.4(3) . . ? F23 C53 F24 105.4(3) . . ? F23 C53 F22 106.8(3) . . ? F23 C53 C49 113.5(3) . . ? F22 C53 F24 105.5(3) . . ? F22 C53 C49 112.6(3) . . ? N2 C34 C35 122.3(4) . . ? C33 C34 N2 106.3(3) . . ? C33 C34 C35 131.4(4) . . ? N1 C38 H38A 109.5 . . ? N1 C38 H38B 109.5 . . ? N1 C38 H38C 109.5 . . ? H38A C38 H38B 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C57 C58 C59 117.1(3) . . ? C57 C58 H58 121.5 . . ? C59 C58 H58 121.5 . . ? C6 C1 Sn1 113.2(3) . . ? C2 C1 Sn1 127.8(3) . . ? C2 C1 C6 118.2(4) . . ? F11 C69 F12 103.1(3) . . ? F11 C69 C67 114.1(3) . . ? F12 C69 C67 111.7(3) . . ? F10 C69 F11 109.6(4) . . ? F10 C69 F12 104.8(4) . . ? F10 C69 C67 112.7(3) . . ? C67 C66 H66 121.0 . . ? C67 C66 C65 118.1(3) . . ? C65 C66 H66 121.0 . . ? C43 C42 C41 118.2(3) . . ? C43 C42 H42 120.9 . . ? C41 C42 H42 120.9 . . ? C47 B1 C55 102.6(2) . . ? C47 B1 C63 113.3(2) . . ? C39 B1 C47 111.4(2) . . ? C39 B1 C55 112.5(2) . . ? C39 B1 C63 105.7(3) . . ? C55 B1 C63 111.6(2) . . ? C64 C65 C70 121.3(3) . . ? C66 C65 C64 120.8(3) . . ? C66 C65 C70 117.8(3) . . ? C1 C6 C5 119.9(4) . . ? C1 C6 C7 121.0(3) . . ? C5 C6 C7 119.0(4) . . ? N3 C27 C29 122.7(4) . . ? C26 C27 N3 106.5(3) . . ? C26 C27 C29 130.8(4) . . ? C1 C2 C16 121.6(3) . . ? C1 C2 C3 120.4(4) . . ? C3 C2 C16 118.0(4) . . ? C17 C16 C2 119.7(4) . . ? C21 C16 C2 120.8(3) . . ? C21 C16 C17 119.4(4) . . ? N1 C33 C36 122.0(4) . . ? C34 C33 N1 106.7(3) . . ? C34 C33 C36 131.3(4) . . ? C16 C17 C23 121.7(4) . . ? C18 C17 C16 119.0(4) . . ? C18 C17 C23 119.4(4) . . ? C16 C21 C22 121.7(4) . . ? C20 C21 C16 118.9(4) . . ? C20 C21 C22 119.5(4) . . ? N2 C37 H37A 109.5 . . ? N2 C37 H37B 109.5 . . ? N2 C37 H37C 109.5 . . ? H37A C37 H37B 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C6 C5 H5 119.6 . . ? C4 C5 C6 120.9(4) . . ? C4 C5 H5 119.6 . . ? N4 C26 C28 122.6(4) . . ? C27 C26 N4 106.5(3) . . ? C27 C26 C28 130.9(4) . . ? C17 C18 H18 119.0 . . ? C19 C18 C17 122.0(4) . . ? C19 C18 H18 119.0 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C12 C7 C6 121.6(3) . . ? C8 C7 C6 119.6(4) . . ? C8 C7 C12 118.8(4) . . ? F30 C62 C59 111.5(7) . . ? F30 C62 F28 100.2(10) . . ? F28 C62 C59 113.9(7) . . ? F29 C62 F30 111.0(11) . . ? F29 C62 C59 114.9(8) . . ? F29 C62 F28 104.3(11) . . ? F17 C62 C59 114.3(7) . . ? F17 C62 F18 100.7(11) . . ? F16 C62 C59 111.6(9) . . ? F16 C62 F17 108.4(12) . . ? F16 C62 F18 107.7(12) . . ? F18 C62 C59 113.4(9) . . ? C5 C4 H4 120.3 . . ? C3 C4 C5 119.4(4) . . ? C3 C4 H4 120.3 . . ? C7 C12 C13 121.6(4) . . ? C11 C12 C7 119.2(4) . . ? C11 C12 C13 119.2(4) . . ? C18 C19 C24 120.7(4) . . ? C20 C19 C18 117.9(4) . . ? C20 C19 C24 121.3(5) . . ? N4 C31 H31A 109.5 . . ? N4 C31 H31B 109.5 . . ? N4 C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? F3 C45 C43 113.9(3) . . ? F2 C45 F3 100.3(4) . . ? F2 C45 C43 112.5(4) . . ? F1 C45 F3 106.3(4) . . ? F1 C45 C43 114.1(4) . . ? F1 C45 F2 108.7(5) . . ? F25 C46 C41 111.7(5) . . ? F27 C46 C41 113.5(4) . . ? F27 C46 F25 98.3(6) . . ? F26 C46 C41 116.5(5) . . ? F26 C46 F25 105.3(7) . . ? F26 C46 F27 109.7(7) . . ? C21 C20 H20 118.7 . . ? C19 C20 C21 122.5(4) . . ? C19 C20 H20 118.7 . . ? C12 C11 H11 119.0 . . ? C10 C11 C12 121.9(5) . . ? C10 C11 H11 119.0 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? F19 C54 C51 111.3(4) . . ? F21 C54 F19 104.1(4) . . ? F21 C54 C51 112.9(4) . . ? F20 C54 F19 105.3(5) . . ? F20 C54 F21 109.2(5) . . ? F20 C54 C51 113.5(4) . . ? C2 C3 H3 119.4 . . ? C4 C3 C2 121.2(5) . . ? C4 C3 H3 119.4 . . ? F7 C70 F8 103.5(4) . . ? F7 C70 C65 114.2(3) . . ? F9 C70 F7 107.8(4) . . ? F9 C70 F8 106.3(4) . . ? F9 C70 C65 113.4(4) . . ? F8 C70 C65 111.0(4) . . ? C7 C8 C14 121.3(5) . . ? C9 C8 C7 120.1(4) . . ? C9 C8 C14 118.6(4) . . ? C17 C23 H23A 109.5 . . ? C17 C23 H23B 109.5 . . ? C17 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C8 C14 H14A 109.5 . . ? C8 C14 H14B 109.5 . . ? C8 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C11 C10 C15 121.3(5) . . ? C9 C10 C11 117.7(5) . . ? C9 C10 C15 121.0(5) . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C33 C36 H36A 109.5 . . ? C33 C36 H36B 109.5 . . ? C33 C36 H36C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C8 C9 C10 121.9(4) . . ? C8 C9 H9 119.0 . . ? C10 C9 H9 119.0 . . ? C19 C24 H24A 109.5 . . ? C19 C24 H24B 109.5 . . ? C19 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C10 C15 H15A 109.5 . . ? C10 C15 H15B 109.5 . . ? C10 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sn1 C25 2.339(3) . ? Sn1 C32 2.308(3) . ? Sn1 C1 2.244(4) . ? F15 C61 1.345(4) . ? F24 C53 1.339(4) . ? F14 C61 1.350(4) . ? F13 C61 1.339(4) . ? F23 C53 1.333(4) . ? F22 C53 1.337(4) . ? F7 C70 1.317(5) . ? F19 C54 1.340(6) . ? F11 C69 1.303(4) . ? F12 C69 1.355(5) . ? N3 C25 1.348(4) . ? N3 C30 1.451(5) . ? N3 C27 1.391(5) . ? N2 C32 1.353(4) . ? N2 C34 1.389(5) . ? N2 C37 1.467(5) . ? F3 C45 1.320(5) . ? F21 C54 1.321(7) . ? N1 C32 1.357(4) . ? N1 C38 1.457(4) . ? N1 C33 1.387(5) . ? N4 C25 1.358(4) . ? N4 C26 1.386(5) . ? N4 C31 1.469(5) . ? F10 C69 1.285(5) . ? C47 C48 1.395(4) . ? C47 C52 1.404(4) . ? C47 B1 1.640(4) . ? C39 C44 1.395(4) . ? C39 C40 1.404(4) . ? C39 B1 1.629(5) . ? C55 C60 1.401(4) . ? C55 C56 1.408(4) . ? C55 B1 1.641(5) . ? C63 C68 1.399(4) . ? C63 C64 1.396(4) . ? C63 B1 1.648(4) . ? C44 H44 0.9500 . ? C44 C43 1.388(5) . ? C57 C56 1.379(5) . ? C57 C61 1.498(5) . ? C57 C58 1.384(5) . ? C48 H48 0.9500 . ? C48 C49 1.394(4) . ? C49 C50 1.383(5) . ? C49 C53 1.498(4) . ? C68 H68 0.9500 . ? C68 C67 1.395(4) . ? C60 H60 0.9500 . ? C60 C59 1.394(5) . ? C52 H52 0.9500 . ? C52 C51 1.384(5) . ? F9 C70 1.298(6) . ? C64 H64 0.9500 . ? C64 C65 1.391(5) . ? C56 H56 0.9500 . ? C40 H40 0.9500 . ? C40 C41 1.396(5) . ? F30 C62 1.310(12) . ? C59 C58 1.387(5) . ? C59 C62 1.496(5) . ? C50 H50 0.9500 . ? C50 C51 1.384(5) . ? C43 C42 1.384(5) . ? C43 C45 1.492(5) . ? C67 C69 1.495(5) . ? C67 C66 1.377(5) . ? F2 C45 1.319(6) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C41 C42 1.387(5) . ? C41 C46 1.482(5) . ? C51 C54 1.502(5) . ? F8 C70 1.348(6) . ? C34 C33 1.348(6) . ? C34 C35 1.495(6) . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C58 H58 0.9500 . ? C1 C6 1.410(5) . ? C1 C2 1.399(6) . ? C66 H66 0.9500 . ? C66 C65 1.390(5) . ? F20 C54 1.293(5) . ? C42 H42 0.9500 . ? C65 C70 1.502(5) . ? C6 C5 1.414(6) . ? C6 C7 1.499(6) . ? F1 C45 1.252(6) . ? C27 C26 1.343(6) . ? C27 C29 1.494(6) . ? F28 C62 1.335(14) . ? C2 C16 1.495(6) . ? C2 C3 1.405(6) . ? C16 C17 1.412(5) . ? C16 C21 1.402(6) . ? C33 C36 1.495(5) . ? C17 C18 1.391(7) . ? C17 C23 1.512(7) . ? C21 C22 1.512(5) . ? C21 C20 1.388(6) . ? F29 C62 1.294(15) . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C5 H5 0.9500 . ? C5 C4 1.377(7) . ? C26 C28 1.495(5) . ? C18 H18 0.9500 . ? C18 C19 1.385(7) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C7 C12 1.409(6) . ? C7 C8 1.406(5) . ? C62 F17 1.259(14) . ? C62 F16 1.251(18) . ? C62 F18 1.312(16) . ? C4 H4 0.9500 . ? C4 C3 1.375(7) . ? C12 C11 1.395(7) . ? C12 C13 1.507(6) . ? C19 C20 1.381(6) . ? C19 C24 1.497(7) . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C46 F25 1.367(7) . ? C46 F27 1.335(7) . ? C46 F26 1.269(7) . ? C20 H20 0.9500 . ? C11 H11 0.9500 . ? C11 C10 1.392(7) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C3 H3 0.9500 . ? C8 C14 1.514(6) . ? C8 C9 1.380(7) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C10 C9 1.391(8) . ? C10 C15 1.510(8) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C9 H9 0.9500 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? 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 C1 C6 C5 175.2(3) . . . . ? Sn1 C1 C6 C7 -2.4(4) . . . . ? Sn1 C1 C2 C16 5.9(5) . . . . ? Sn1 C1 C2 C3 -171.9(3) . . . . ? N3 C27 C26 N4 0.1(5) . . . . ? N3 C27 C26 C28 -178.8(5) . . . . ? N2 C34 C33 N1 -0.2(5) . . . . ? N2 C34 C33 C36 177.3(5) . . . . ? C47 C48 C49 C50 1.1(5) . . . . ? C47 C48 C49 C53 -176.3(3) . . . . ? C47 C52 C51 C50 3.3(6) . . . . ? C47 C52 C51 C54 -177.6(4) . . . . ? C39 C44 C43 C42 -2.1(6) . . . . ? C39 C44 C43 C45 178.7(4) . . . . ? C39 C40 C41 C42 -0.3(6) . . . . ? C39 C40 C41 C46 -178.7(4) . . . . ? C55 C60 C59 C58 1.5(5) . . . . ? C55 C60 C59 C62 -177.8(3) . . . . ? C63 C68 C67 C69 -178.8(3) . . . . ? C63 C68 C67 C66 2.8(5) . . . . ? C63 C64 C65 C66 1.9(6) . . . . ? C63 C64 C65 C70 -175.8(4) . . . . ? C44 C39 C40 C41 -0.9(5) . . . . ? C44 C39 B1 C47 154.9(3) . . . . ? C44 C39 B1 C55 40.3(4) . . . . ? C44 C39 B1 C63 -81.7(4) . . . . ? C44 C43 C42 C41 0.7(6) . . . . ? C44 C43 C45 F3 -145.2(4) . . . . ? C44 C43 C45 F2 -31.9(6) . . . . ? C44 C43 C45 F1 92.5(6) . . . . ? C48 C47 C52 C51 -1.8(5) . . . . ? C48 C47 B1 C39 144.0(3) . . . . ? C48 C47 B1 C55 -95.4(3) . . . . ? C48 C47 B1 C63 25.0(4) . . . . ? C48 C49 C50 C51 0.3(5) . . . . ? C48 C49 C53 F24 84.7(4) . . . . ? C48 C49 C53 F23 -34.7(4) . . . . ? C48 C49 C53 F22 -156.3(3) . . . . ? C49 C50 C51 C52 -2.4(6) . . . . ? C49 C50 C51 C54 178.5(4) . . . . ? C68 C63 C64 C65 1.7(5) . . . . ? C68 C63 B1 C47 -137.6(3) . . . . ? C68 C63 B1 C39 100.2(3) . . . . ? C68 C63 B1 C55 -22.3(4) . . . . ? C68 C67 C69 F11 164.7(4) . . . . ? C68 C67 C69 F12 48.3(5) . . . . ? C68 C67 C69 F10 -69.4(5) . . . . ? C68 C67 C66 C65 0.9(5) . . . . ? C25 N3 C27 C26 0.3(5) . . . . ? C25 N3 C27 C29 -178.4(4) . . . . ? C25 N4 C26 C27 -0.5(5) . . . . ? C25 N4 C26 C28 178.5(4) . . . . ? C60 C55 C56 C57 -2.5(4) . . . . ? C60 C55 B1 C47 -89.6(3) . . . . ? C60 C55 B1 C39 30.2(4) . . . . ? C60 C55 B1 C63 148.8(3) . . . . ? C60 C59 C58 C57 -2.2(5) . . . . ? C60 C59 C62 F30 76.3(9) . . . . ? C60 C59 C62 F28 -36.2(10) . . . . ? C60 C59 C62 F29 -156.4(11) . . . . ? C60 C59 C62 F17 52.6(12) . . . . ? C60 C59 C62 F16 -70.9(14) . . . . ? C60 C59 C62 F18 167.3(9) . . . . ? C52 C47 C48 C49 -0.4(5) . . . . ? C52 C47 B1 C39 -43.7(4) . . . . ? C52 C47 B1 C55 76.8(3) . . . . ? C52 C47 B1 C63 -162.7(3) . . . . ? C52 C51 C54 F19 57.6(6) . . . . ? C52 C51 C54 F21 -59.0(6) . . . . ? C52 C51 C54 F20 176.1(5) . . . . ? C64 C63 C68 C67 -4.0(5) . . . . ? C64 C63 B1 C47 47.0(4) . . . . ? C64 C63 B1 C39 -75.2(3) . . . . ? C64 C63 B1 C55 162.2(3) . . . . ? C64 C65 C70 F7 -13.8(7) . . . . ? C64 C65 C70 F9 -137.7(4) . . . . ? C64 C65 C70 F8 102.7(5) . . . . ? C56 C55 C60 C59 0.8(5) . . . . ? C56 C55 B1 C47 83.5(3) . . . . ? C56 C55 B1 C39 -156.7(3) . . . . ? C56 C55 B1 C63 -38.1(4) . . . . ? C56 C57 C61 F15 158.9(3) . . . . ? C56 C57 C61 F14 -81.6(4) . . . . ? C56 C57 C61 F13 38.3(4) . . . . ? C56 C57 C58 C59 0.5(5) . . . . ? C40 C39 C44 C43 2.1(5) . . . . ? C40 C39 B1 C47 -29.6(4) . . . . ? C40 C39 B1 C55 -144.2(3) . . . . ? C40 C39 B1 C63 93.8(3) . . . . ? C40 C41 C42 C43 0.5(6) . . . . ? C40 C41 C46 F25 135.4(7) . . . . ? C40 C41 C46 F27 25.4(10) . . . . ? C40 C41 C46 F26 -103.5(10) . . . . ? C50 C49 C53 F24 -92.7(4) . . . . ? C50 C49 C53 F23 147.9(3) . . . . ? C50 C49 C53 F22 26.3(5) . . . . ? C50 C51 C54 F19 -123.4(4) . . . . ? C50 C51 C54 F21 120.1(5) . . . . ? C50 C51 C54 F20 -4.9(7) . . . . ? C67 C66 C65 C64 -3.2(6) . . . . ? C67 C66 C65 C70 174.5(4) . . . . ? C61 C57 C56 C55 -178.8(3) . . . . ? C61 C57 C58 C59 -178.8(3) . . . . ? C30 N3 C25 Sn1 13.5(6) . . . . ? C30 N3 C25 N4 -178.4(3) . . . . ? C30 N3 C27 C26 178.1(4) . . . . ? C30 N3 C27 C29 -0.6(7) . . . . ? C32 N2 C34 C33 -0.1(5) . . . . ? C32 N2 C34 C35 178.8(4) . . . . ? C32 N1 C33 C34 0.4(5) . . . . ? C32 N1 C33 C36 -177.4(4) . . . . ? C53 C49 C50 C51 177.7(3) . . . . ? C34 N2 C32 Sn1 174.0(3) . . . . ? C34 N2 C32 N1 0.3(4) . . . . ? C38 N1 C32 Sn1 5.6(5) . . . . ? C38 N1 C32 N2 177.8(3) . . . . ? C38 N1 C33 C34 -178.0(3) . . . . ? C38 N1 C33 C36 4.3(6) . . . . ? C58 C57 C56 C55 1.9(5) . . . . ? C58 C57 C61 F15 -21.8(5) . . . . ? C58 C57 C61 F14 97.7(4) . . . . ? C58 C57 C61 F13 -142.4(3) . . . . ? C58 C59 C62 F30 -103.0(9) . . . . ? C58 C59 C62 F28 144.5(9) . . . . ? C58 C59 C62 F29 24.3(11) . . . . ? C58 C59 C62 F17 -126.7(11) . . . . ? C58 C59 C62 F16 109.8(14) . . . . ? C58 C59 C62 F18 -12.0(10) . . . . ? C1 C6 C5 C4 -3.3(6) . . . . ? C1 C6 C7 C12 -106.0(4) . . . . ? C1 C6 C7 C8 74.3(5) . . . . ? C1 C2 C16 C17 -71.3(5) . . . . ? C1 C2 C16 C21 110.5(4) . . . . ? C1 C2 C3 C4 -0.4(6) . . . . ? C69 C67 C66 C65 -177.5(3) . . . . ? C66 C67 C69 F11 -16.9(5) . . . . ? C66 C67 C69 F12 -133.3(4) . . . . ? C66 C67 C69 F10 109.0(5) . . . . ? C66 C65 C70 F7 168.6(4) . . . . ? C66 C65 C70 F9 44.6(6) . . . . ? C66 C65 C70 F8 -74.9(6) . . . . ? C42 C43 C45 F3 35.6(6) . . . . ? C42 C43 C45 F2 148.8(5) . . . . ? C42 C43 C45 F1 -86.7(6) . . . . ? C42 C41 C46 F25 -43.0(8) . . . . ? C42 C41 C46 F27 -153.0(9) . . . . ? C42 C41 C46 F26 78.1(11) . . . . ? B1 C47 C48 C49 172.2(3) . . . . ? B1 C47 C52 C51 -174.7(3) . . . . ? B1 C39 C44 C43 177.9(3) . . . . ? B1 C39 C40 C41 -176.7(3) . . . . ? B1 C55 C60 C59 174.3(3) . . . . ? B1 C55 C56 C57 -176.2(3) . . . . ? B1 C63 C68 C67 -179.7(3) . . . . ? B1 C63 C64 C65 177.4(3) . . . . ? C6 C1 C2 C16 175.4(3) . . . . ? C6 C1 C2 C3 -2.4(5) . . . . ? C6 C5 C4 C3 0.4(7) . . . . ? C6 C7 C12 C11 174.1(4) . . . . ? C6 C7 C12 C13 -7.5(6) . . . . ? C6 C7 C8 C14 7.3(6) . . . . ? C6 C7 C8 C9 -175.4(4) . . . . ? C27 N3 C25 Sn1 -168.8(3) . . . . ? C27 N3 C25 N4 -0.6(4) . . . . ? C2 C1 C6 C5 4.3(5) . . . . ? C2 C1 C6 C7 -173.3(3) . . . . ? C2 C16 C17 C18 176.3(4) . . . . ? C2 C16 C17 C23 -4.7(6) . . . . ? C2 C16 C21 C22 3.5(6) . . . . ? C2 C16 C21 C20 -176.0(4) . . . . ? C16 C2 C3 C4 -178.3(4) . . . . ? C16 C17 C18 C19 1.1(7) . . . . ? C16 C21 C20 C19 -1.8(7) . . . . ? C33 N1 C32 Sn1 -172.6(3) . . . . ? C33 N1 C32 N2 -0.4(4) . . . . ? C17 C16 C21 C22 -174.7(4) . . . . ? C17 C16 C21 C20 5.8(6) . . . . ? C17 C18 C19 C20 2.8(7) . . . . ? C17 C18 C19 C24 -178.5(5) . . . . ? C21 C16 C17 C18 -5.5(6) . . . . ? C21 C16 C17 C23 173.6(4) . . . . ? C37 N2 C32 Sn1 -2.3(5) . . . . ? C37 N2 C32 N1 -176.0(3) . . . . ? C37 N2 C34 C33 176.3(4) . . . . ? C37 N2 C34 C35 -4.8(7) . . . . ? C5 C6 C7 C12 76.4(5) . . . . ? C5 C6 C7 C8 -103.3(4) . . . . ? C5 C4 C3 C2 1.5(7) . . . . ? C26 N4 C25 Sn1 171.3(3) . . . . ? C26 N4 C25 N3 0.7(4) . . . . ? C18 C19 C20 C21 -2.5(7) . . . . ? C22 C21 C20 C19 178.7(4) . . . . ? C7 C6 C5 C4 174.3(4) . . . . ? C7 C12 C11 C10 3.0(7) . . . . ? C7 C8 C9 C10 -0.2(7) . . . . ? C62 C59 C58 C57 177.2(3) . . . . ? C12 C7 C8 C14 -172.4(4) . . . . ? C12 C7 C8 C9 4.9(6) . . . . ? C12 C11 C10 C9 1.7(7) . . . . ? C12 C11 C10 C15 179.7(5) . . . . ? C31 N4 C25 Sn1 -14.9(5) . . . . ? C31 N4 C25 N3 174.5(3) . . . . ? C31 N4 C26 C27 -174.6(4) . . . . ? C31 N4 C26 C28 4.5(6) . . . . ? C45 C43 C42 C41 179.9(4) . . . . ? C46 C41 C42 C43 178.9(4) . . . . ? C11 C10 C9 C8 -3.2(7) . . . . ? C13 C12 C11 C10 -175.5(4) . . . . ? C3 C2 C16 C17 106.6(5) . . . . ? C3 C2 C16 C21 -71.6(5) . . . . ? C8 C7 C12 C11 -6.3(6) . . . . ? C8 C7 C12 C13 172.2(4) . . . . ? C23 C17 C18 C19 -177.9(4) . . . . ? C35 C34 C33 N1 -178.9(5) . . . . ? C35 C34 C33 C36 -1.4(9) . . . . ? C14 C8 C9 C10 177.2(4) . . . . ? C29 C27 C26 N4 178.7(5) . . . . ? C29 C27 C26 C28 -0.2(9) . . . . ? C24 C19 C20 C21 178.8(5) . . . . ? C15 C10 C9 C8 178.8(5) . . . . ? 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 0.000 0.500 0.500 407.2 95.3 ? 2 0.500 0.500 0.500 16.1 0.0 ?