#------------------------------------------------------------------------------ #$Date: 2023-11-04 15:20:56 +0200 (Sat, 04 Nov 2023) $ #$Revision: 287254 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247666.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_7247666 loop_ _publ_author_name 'Wang, Tingting' 'Wan, Yixin' 'Yu, Nan' 'Gu, Kewei' 'Lu, Zhiwei' 'Wang, Junli' _publ_section_title ; Long-chain tin(iv) alkanethiolates (Sn(SCnH2n+1)4, n ≥ 12) with the coexistence of trans and gauche S--C bonds: a class of lamellar van der Waals molecular crystals ; _journal_issue 41 _journal_name_full CrystEngComm _journal_page_first 5782 _journal_page_last 5786 _journal_paper_doi 10.1039/D3CE00818E _journal_volume 25 _journal_year 2023 _chemical_formula_moiety 'C56 H116 S4 Sn' _chemical_formula_sum 'C56 H116 S4 Sn' _chemical_formula_weight 1036.41 _chemical_melting_point 321 _chemical_name_systematic 'Tin(IV) tetradecanethiolate' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2022-12-28 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_update_record ; 2023-05-01 deposited with the CCDC. 2023-10-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.1170(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 81.184(4) _cell_length_b 7.8878(4) _cell_length_c 9.2530(5) _cell_measurement_reflns_used 9907 _cell_measurement_temperature 150.00 _cell_measurement_theta_max 74.63 _cell_measurement_theta_min 4.36 _cell_volume 5924.2(5) _computing_cell_refinement 'SAINT V8.40A (Bruker, 2019)' _computing_data_reduction 'SAINT V8.40A (Bruker, 2019)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 150.00 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0320 _diffrn_reflns_av_unetI/netI 0.0338 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 101 _diffrn_reflns_limit_h_min -99 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 46808 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 74.675 _diffrn_reflns_theta_min 1.633 _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 4.969 _exptl_absorpt_correction_T_max 0.0872 _exptl_absorpt_correction_T_min 0.0088 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1173 before and 0.0550 after correction. The Ratio of minimum to maximum transmission is 0.1009. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.162 _exptl_crystal_description plate _exptl_crystal_F_000 2264 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3/EtOH' _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.466 _refine_diff_density_min -0.852 _refine_diff_density_rms 0.162 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.186 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 554 _refine_ls_number_reflns 12081 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.186 _refine_ls_R_factor_all 0.0639 _refine_ls_R_factor_gt 0.0620 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0907P)^2^+4.1002P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1648 _refine_ls_wR_factor_ref 0.1673 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11454 _reflns_number_total 12081 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3ce00818e2.cif _cod_data_source_block cu_1228_9_0ma _cod_database_code 7247666 _shelx_shelxl_version_number 2018/3 _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 0.636 _shelx_estimated_absorpt_t_min 0.436 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C006(H00A,H00B), C007(H00C,H00D), C008(H00E,H00F), C009(H00G,H00H), C00A(H00I, H00J), C00B(H00K,H00L), C00C(H00M,H00N), C00D(H00O,H00P), C00E(H00Q,H00R), C00F(H00S,H00T), C00G(H00U,H00V), C00H(H00W,H00X), C00I(H00Y,H), C00J(H00Z,HA), C00K(H00,HB), C00L(H1,HC), C00M(H2,HD), C00N(H3,HE), C00O(H4,HF), C00P(H5,HG), C00Q(H6,HH), C00R(H7,HI), C00S(H8,HJ), C00T(H9,HK), C00U(H10,HL), C00V(H11, HM), C00W(H12,HN), C00X(H13,HO), C00Y(H14,HP), C00Z(H15,HQ), C010(H01A,H01B), C011(H01C,H01D), C012(H01E,H01F), C013(H01G,H01H), C014(H01I,H01J), C015(H01K, H01L), C016(H01M,H01N), C017(H01O,H01P), C018(H01Q,H01R), C019(H01S,H01T), C01A(H01U,H01V), C01B(H01W,H01X), C01C(H01Y,HR), C01D(H01Z,HS), C01E(H01,HT), C01F(H16,HU), C01G(H17,HV), C01H(H18,HW), C01I(H19,HX), C01J(H20,HY), C01K(H21, HZ), C01L(H22,H27) 2.b Idealised Me refined as rotating group: C01M(H23,H28,H29), C01N(H24,H30,H31), C01O(H25,H32,H33), C01P(H26,H34,H35) ; _shelx_res_file ; TITL cu_1228_9_0ma_a.res in P2(1)/c cu_1228_9_0ma.res created by SHELXL-2018/3 at 20:06:42 on 28-Dec-2022 REM Old TITL cu_1228_9_0ma in P2/c REM SHELXT solution in P2(1)/c: R1 0.131, Rweak 0.006, Alpha 0.040 REM 0.584 for 936 systematic absences, Orientation as input REM Formula found by SHELXT: C56 S4 Sn CELL 1.54178 81.1841 7.8878 9.253 90 91.117 90 ZERR 4 0.0039 0.0004 0.0005 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H S Sn UNIT 224 464 16 4 L.S. 7 PLAN 31 SIZE 0.2 0.15 0.1 TEMP -123.15 CONF list 4 fmap 2 MORE -1 BOND $H ACTA REM REM REM WGHT 0.090700 4.100200 FVAR 0.13071 SN01 4 0.749629 0.440594 0.634266 11.00000 0.03883 0.04983 = 0.05042 0.00137 0.00218 0.00067 S002 3 0.763474 0.224157 0.503645 11.00000 0.04486 0.05525 = 0.05039 -0.00205 0.00062 0.00333 S003 3 0.769328 0.617695 0.759840 11.00000 0.04478 0.05553 = 0.05256 -0.00198 0.00407 -0.00265 S004 3 0.729853 0.316829 0.791496 11.00000 0.04254 0.05812 = 0.04979 0.00372 0.00102 -0.00284 S005 3 0.735850 0.605325 0.452083 11.00000 0.04749 0.06031 = 0.04943 0.00333 0.00260 0.00484 C006 1 0.769863 0.076854 0.647783 11.00000 0.04558 0.05099 = 0.05378 0.00245 0.00183 0.00087 AFIX 23 H00A 2 0.761583 0.079695 0.724890 11.00000 -1.20000 H00B 2 0.770039 -0.039622 0.607986 11.00000 -1.20000 AFIX 0 C007 1 0.786040 0.608319 0.629387 11.00000 0.04457 0.05716 = 0.05290 0.00437 0.00403 -0.00003 AFIX 23 H00C 2 0.785872 0.496883 0.580152 11.00000 -1.20000 H00D 2 0.784373 0.697427 0.555186 11.00000 -1.20000 AFIX 0 C008 1 0.786711 0.116883 0.713976 11.00000 0.04635 0.05749 = 0.05095 0.00228 0.00328 0.00519 AFIX 23 H00E 2 0.788889 0.036690 0.794405 11.00000 -1.20000 H00F 2 0.786365 0.232346 0.755754 11.00000 -1.20000 AFIX 0 C009 1 0.801054 0.107930 0.610250 11.00000 0.04605 0.05987 = 0.04956 -0.00140 0.00208 0.00152 AFIX 23 H00G 2 0.801027 -0.004455 0.562612 11.00000 -1.20000 H00H 2 0.799495 0.195067 0.534202 11.00000 -1.20000 AFIX 0 C00A 1 0.697030 0.254264 0.739827 11.00000 0.04233 0.05717 = 0.05309 0.00233 0.00221 -0.00072 AFIX 23 H00I 2 0.695171 0.352347 0.804244 11.00000 -1.20000 H00J 2 0.698010 0.151620 0.800964 11.00000 -1.20000 AFIX 0 C00B 1 0.816863 0.624230 0.601336 11.00000 0.04338 0.05846 = 0.05681 -0.00075 0.00337 0.00090 AFIX 23 H00K 2 0.815634 0.714896 0.527930 11.00000 -1.20000 H00L 2 0.816521 0.513916 0.550335 11.00000 -1.20000 AFIX 0 C00C 1 0.683356 0.738828 0.631808 11.00000 0.04560 0.05716 = 0.05518 -0.00313 0.00086 0.00233 AFIX 23 H00M 2 0.684319 0.636735 0.693631 11.00000 -1.20000 H00N 2 0.682566 0.838385 0.696454 11.00000 -1.20000 AFIX 0 C00D 1 0.713027 0.280341 0.660331 11.00000 0.04245 0.05914 = 0.05028 -0.00107 -0.00192 -0.00195 AFIX 23 H00O 2 0.711960 0.378987 0.594662 11.00000 -1.20000 H00P 2 0.715450 0.178934 0.601391 11.00000 -1.20000 AFIX 0 C00E 1 0.832317 0.126969 0.585261 11.00000 0.04708 0.05923 = 0.05593 0.00033 0.00205 0.00295 AFIX 23 H00Q 2 0.831207 0.217320 0.511448 11.00000 -1.20000 H00R 2 0.832187 0.016484 0.534490 11.00000 -1.20000 AFIX 0 C00F 1 0.636100 0.703614 0.543648 11.00000 0.04740 0.06583 = 0.06045 -0.00409 0.00003 0.00212 AFIX 23 H00S 2 0.635331 0.804608 0.480352 11.00000 -1.20000 H00T 2 0.636462 0.602302 0.480635 11.00000 -1.20000 AFIX 0 C00G 1 0.802486 0.633643 0.704781 11.00000 0.04289 0.05651 = 0.05628 0.00027 0.00221 -0.00132 AFIX 23 H00U 2 0.803943 0.545781 0.780356 11.00000 -1.20000 H00V 2 0.802589 0.745650 0.753066 11.00000 -1.20000 AFIX 0 C00H 1 0.714426 0.775778 0.639756 11.00000 0.04576 0.05538 = 0.05314 -0.00284 0.00192 0.00499 AFIX 23 H00W 2 0.713080 0.877390 0.701210 11.00000 -1.20000 H00X 2 0.715384 0.676302 0.704619 11.00000 -1.20000 AFIX 0 C00I 1 0.817669 0.135545 0.685754 11.00000 0.04665 0.06044 = 0.05505 -0.00047 0.00158 0.00187 AFIX 23 H00Y 2 0.819125 0.048695 0.762179 11.00000 -1.20000 H 2 0.817619 0.247921 0.733392 11.00000 -1.20000 AFIX 0 C00J 1 0.665975 0.220375 0.714800 11.00000 0.04273 0.06296 = 0.05629 0.00330 0.00155 -0.00237 AFIX 23 H00Z 2 0.664737 0.320167 0.778564 11.00000 -1.20000 HA 2 0.666294 0.118160 0.776881 11.00000 -1.20000 AFIX 0 C00K 1 0.848225 0.633235 0.578387 11.00000 0.04310 0.06303 = 0.05756 -0.00025 0.00135 -0.00026 AFIX 23 H00 2 0.847296 0.724815 0.505521 11.00000 -1.20000 HB 2 0.847882 0.523479 0.526517 11.00000 -1.20000 AFIX 0 C00L 1 0.667529 0.726113 0.542165 11.00000 0.04939 0.06190 = 0.05689 -0.00369 0.00242 0.00130 AFIX 23 H1 2 0.668161 0.625175 0.478927 11.00000 -1.20000 HC 2 0.666593 0.827216 0.479141 11.00000 -1.20000 AFIX 0 C00M 1 0.730397 0.793389 0.557135 11.00000 0.05027 0.05046 = 0.06101 0.00210 0.00152 0.00022 AFIX 23 H2 2 0.739480 0.818138 0.626905 11.00000 -1.20000 HD 2 0.729379 0.891396 0.490723 11.00000 -1.20000 AFIX 0 C00N 1 0.698958 0.755105 0.544543 11.00000 0.04723 0.05751 = 0.05493 -0.00221 0.00196 0.00376 AFIX 23 H3 2 0.697903 0.854348 0.479520 11.00000 -1.20000 HE 2 0.700162 0.652893 0.483560 11.00000 -1.20000 AFIX 0 C00O 1 0.634761 0.198870 0.692138 11.00000 0.04260 0.06588 = 0.06019 0.00316 0.00219 -0.00031 AFIX 23 H4 2 0.633840 0.298416 0.756643 11.00000 -1.20000 HF 2 0.634876 0.096112 0.753584 11.00000 -1.20000 AFIX 0 C00P 1 0.682252 0.234725 0.636972 11.00000 0.04330 0.05998 = 0.05190 0.00268 0.00240 -0.00107 AFIX 23 H5 2 0.681769 0.333730 0.571266 11.00000 -1.20000 HG 2 0.683801 0.132138 0.577111 11.00000 -1.20000 AFIX 0 C00Q 1 0.650980 0.209451 0.613570 11.00000 0.04366 0.06333 = 0.05553 -0.00100 0.00123 -0.00130 AFIX 23 H6 2 0.650772 0.310475 0.550071 11.00000 -1.20000 HH 2 0.652081 0.108215 0.551258 11.00000 -1.20000 AFIX 0 C00R 1 0.604708 0.688410 0.545175 11.00000 0.04922 0.06570 = 0.06222 -0.00416 -0.00059 0.00190 AFIX 23 H7 2 0.604096 0.790054 0.482536 11.00000 -1.20000 HI 2 0.604916 0.587617 0.481481 11.00000 -1.20000 AFIX 0 C00S 1 0.848802 0.147695 0.665973 11.00000 0.04473 0.06068 = 0.05772 -0.00129 0.00264 0.00090 AFIX 23 H8 2 0.849765 0.058539 0.740969 11.00000 -1.20000 HJ 2 0.848934 0.258877 0.715625 11.00000 -1.20000 AFIX 0 C00T 1 0.833620 0.643492 0.679189 11.00000 0.04419 0.06091 = 0.05613 -0.00243 0.00114 -0.00154 AFIX 23 H9 2 0.833927 0.754099 0.729738 11.00000 -1.20000 HK 2 0.834746 0.553448 0.753259 11.00000 -1.20000 AFIX 0 C00U 1 0.603537 0.184170 0.673237 11.00000 0.04406 0.06462 = 0.05893 0.00488 0.00285 0.00021 AFIX 23 H10 2 0.602826 0.284056 0.737600 11.00000 -1.20000 HL 2 0.603666 0.081656 0.734978 11.00000 -1.20000 AFIX 0 C00V 1 0.588219 0.179232 0.575422 11.00000 0.04296 0.06419 = 0.06215 0.00193 0.00086 0.00065 AFIX 23 H11 2 0.588075 0.281308 0.513155 11.00000 -1.20000 HM 2 0.588819 0.078682 0.511708 11.00000 -1.20000 AFIX 0 C00W 1 0.619651 0.192820 0.592328 11.00000 0.04327 0.06575 = 0.05778 0.00249 0.00115 -0.00228 AFIX 23 H12 2 0.619547 0.294994 0.530180 11.00000 -1.20000 HN 2 0.620457 0.092457 0.528609 11.00000 -1.20000 AFIX 0 C00X 1 0.573337 0.675750 0.545188 11.00000 0.04931 0.06456 = 0.06441 -0.00359 0.00145 0.00127 AFIX 23 H13 2 0.572825 0.777310 0.482396 11.00000 -1.20000 HO 2 0.573513 0.574709 0.481768 11.00000 -1.20000 AFIX 0 C00Y 1 0.863721 0.136861 0.568083 11.00000 0.04664 0.06175 = 0.05899 0.00008 0.00280 0.00025 AFIX 23 H14 2 0.863432 0.027248 0.515978 11.00000 -1.20000 HP 2 0.862999 0.228550 0.495172 11.00000 -1.20000 AFIX 0 C00Z 1 0.911120 0.643361 0.552824 11.00000 0.04390 0.06650 = 0.06153 0.00101 0.00194 -0.00051 AFIX 23 H15 2 0.910850 0.535945 0.497485 11.00000 -1.20000 HQ 2 0.910743 0.737977 0.482538 11.00000 -1.20000 AFIX 0 C010 1 0.556696 0.167867 0.563994 11.00000 0.04376 0.06728 = 0.06455 0.00272 0.00251 -0.00004 AFIX 23 H01A 2 0.556489 0.269301 0.500972 11.00000 -1.20000 H01B 2 0.557022 0.066590 0.500919 11.00000 -1.20000 AFIX 0 C011 1 0.652114 0.713146 0.632342 11.00000 0.04629 0.06378 = 0.05536 -0.00539 0.00023 0.00200 AFIX 23 H01C 2 0.651630 0.812960 0.696985 11.00000 -1.20000 H01D 2 0.652987 0.610882 0.694046 11.00000 -1.20000 AFIX 0 C012 1 0.620793 0.694610 0.634049 11.00000 0.04814 0.06361 = 0.06029 -0.00473 -0.00074 -0.00078 AFIX 23 H01E 2 0.620546 0.794788 0.698426 11.00000 -1.20000 H01F 2 0.621464 0.592396 0.695975 11.00000 -1.20000 AFIX 0 C013 1 0.864765 0.649556 0.659827 11.00000 0.04456 0.06328 = 0.05917 -0.00047 0.00186 -0.00067 AFIX 23 H01G 2 0.865025 0.759143 0.711979 11.00000 -1.20000 H01H 2 0.865622 0.557993 0.732765 11.00000 -1.20000 AFIX 0 C014 1 0.927229 0.652836 0.639853 11.00000 0.04472 0.06239 = 0.06372 -0.00001 0.00154 0.00017 AFIX 23 H01I 2 0.927553 0.557957 0.709892 11.00000 -1.20000 H01J 2 0.927391 0.759853 0.695763 11.00000 -1.20000 AFIX 0 C015 1 0.895134 0.141824 0.555643 11.00000 0.04565 0.06367 = 0.06097 0.00024 0.00158 0.00070 AFIX 23 H01K 2 0.894583 0.234703 0.483748 11.00000 -1.20000 H01L 2 0.894860 0.033082 0.502224 11.00000 -1.20000 AFIX 0 C016 1 0.879604 0.640024 0.562045 11.00000 0.04360 0.06218 = 0.06178 0.00109 0.00304 0.00085 AFIX 23 H01M 2 0.878972 0.733472 0.490727 11.00000 -1.20000 H01N 2 0.879274 0.531609 0.508158 11.00000 -1.20000 AFIX 0 C017 1 0.880104 0.152000 0.651360 11.00000 0.04424 0.06269 = 0.06153 0.00098 0.00351 0.00029 AFIX 23 H01O 2 0.880334 0.261454 0.703721 11.00000 -1.20000 H01P 2 0.880785 0.060252 0.724240 11.00000 -1.20000 AFIX 0 C018 1 0.911419 0.154578 0.640989 11.00000 0.04480 0.06664 = 0.06033 0.00093 0.00349 0.00037 AFIX 23 H01Q 2 0.911665 0.263352 0.694368 11.00000 -1.20000 H01R 2 0.911929 0.061843 0.713035 11.00000 -1.20000 AFIX 0 C019 1 0.926561 0.144333 0.546521 11.00000 0.04636 0.06717 = 0.06166 -0.00020 0.00215 0.00040 AFIX 23 H01S 2 0.926153 0.037140 0.490911 11.00000 -1.20000 H01T 2 0.926237 0.239164 0.476436 11.00000 -1.20000 AFIX 0 C01A 1 0.525229 0.159888 0.558053 11.00000 0.04383 0.07376 = 0.07832 -0.00340 -0.00158 0.00003 AFIX 23 H01U 2 0.525408 0.059361 0.494042 11.00000 -1.20000 H01V 2 0.524820 0.262191 0.496103 11.00000 -1.20000 AFIX 0 C01B 1 0.895932 0.652348 0.647006 11.00000 0.04449 0.06300 = 0.06474 0.00001 0.00126 0.00013 AFIX 23 H01W 2 0.896158 0.760616 0.701130 11.00000 -1.20000 H01X 2 0.896464 0.559016 0.718480 11.00000 -1.20000 AFIX 0 C01C 1 0.942671 0.645129 0.548601 11.00000 0.04565 0.06480 = 0.06473 -0.00128 0.00398 0.00057 AFIX 23 H01Y 2 0.942507 0.538870 0.491650 11.00000 -1.20000 HR 2 0.942519 0.741191 0.479729 11.00000 -1.20000 AFIX 0 C01D 1 0.942696 0.151802 0.632160 11.00000 0.04693 0.06572 = 0.06643 0.00401 0.00273 -0.00007 AFIX 23 H01Z 2 0.942955 0.057767 0.703031 11.00000 -1.20000 HS 2 0.943151 0.259585 0.686912 11.00000 -1.20000 AFIX 0 C01E 1 0.572289 0.172119 0.658812 11.00000 0.04451 0.06578 = 0.05918 0.00379 0.00197 -0.00060 AFIX 23 H01 2 0.571798 0.272303 0.723033 11.00000 -1.20000 HT 2 0.572493 0.069888 0.720891 11.00000 -1.20000 AFIX 0 C01F 1 0.958460 0.652114 0.638585 11.00000 0.04546 0.06598 = 0.07027 0.00252 0.00157 0.00086 AFIX 23 H16 2 0.958605 0.555412 0.706803 11.00000 -1.20000 HU 2 0.958502 0.757679 0.696463 11.00000 -1.20000 AFIX 0 C01G 1 0.542093 0.660272 0.544886 11.00000 0.05006 0.07337 = 0.07426 0.00084 -0.00006 0.00125 AFIX 23 H17 2 0.542432 0.557952 0.483052 11.00000 -1.20000 HV 2 0.541449 0.760543 0.480674 11.00000 -1.20000 AFIX 0 C01H 1 0.541005 0.163410 0.650742 11.00000 0.04510 0.06684 = 0.06098 0.00219 0.00220 0.00031 AFIX 23 H18 2 0.540761 0.264357 0.714243 11.00000 -1.20000 HW 2 0.541247 0.061789 0.713540 11.00000 -1.20000 AFIX 0 C01I 1 0.589333 0.681058 0.635577 11.00000 0.04746 0.06261 = 0.06252 -0.00364 -0.00096 0.00029 AFIX 23 H19 2 0.589115 0.781600 0.699554 11.00000 -1.20000 HX 2 0.589882 0.579049 0.697819 11.00000 -1.20000 AFIX 0 C01J 1 0.557919 0.669731 0.636013 11.00000 0.04675 0.06492 = 0.06650 0.00053 0.00002 -0.00148 AFIX 23 H20 2 0.557574 0.772191 0.697674 11.00000 -1.20000 HY 2 0.558527 0.569646 0.700457 11.00000 -1.20000 AFIX 0 C01K 1 0.957852 0.139619 0.538273 11.00000 0.04855 0.07552 = 0.07312 0.00273 0.00429 -0.00028 AFIX 23 H21 2 0.957759 0.235326 0.469045 11.00000 -1.20000 HZ 2 0.957280 0.033165 0.481722 11.00000 -1.20000 AFIX 0 C01L 1 0.974083 0.646535 0.549777 11.00000 0.04596 0.07248 = 0.08245 -0.00358 0.00525 0.00211 AFIX 23 H22 2 0.974233 0.745489 0.484000 11.00000 -1.20000 H27 2 0.973986 0.542672 0.489698 11.00000 -1.20000 AFIX 0 C01M 1 0.989786 0.648151 0.645983 11.00000 0.04647 0.08262 = 0.10035 -0.00067 -0.00159 0.00118 AFIX 137 H23 2 0.999509 0.648428 0.584863 11.00000 -1.50000 H28 2 0.989983 0.547087 0.707595 11.00000 -1.50000 H29 2 0.989854 0.749967 0.706688 11.00000 -1.50000 AFIX 0 C01N 1 0.509715 0.153738 0.650163 11.00000 0.04490 0.08577 = 0.09059 -0.00090 0.00506 -0.00266 AFIX 137 H24 2 0.499942 0.144812 0.586766 11.00000 -1.50000 H30 2 0.509028 0.257416 0.708095 11.00000 -1.50000 H31 2 0.510271 0.055060 0.714425 11.00000 -1.50000 AFIX 0 C01O 1 0.973988 0.142900 0.625429 11.00000 0.04755 0.08722 = 0.10318 0.00592 -0.00019 -0.00049 AFIX 137 H25 2 0.983244 0.128062 0.560196 11.00000 -1.50000 H32 2 0.974017 0.050840 0.696557 11.00000 -1.50000 H33 2 0.975072 0.251905 0.675538 11.00000 -1.50000 AFIX 0 C01P 1 0.526586 0.653733 0.637416 11.00000 0.04866 0.08563 = 0.09153 0.00319 0.00460 0.00038 AFIX 137 H26 2 0.516841 0.639174 0.574467 11.00000 -1.50000 H34 2 0.525611 0.759671 0.691916 11.00000 -1.50000 H35 2 0.527421 0.558186 0.704860 11.00000 -1.50000 AFIX 0 HKLF 4 REM cu_1228_9_0ma_a.res in P2(1)/c REM wR2 = 0.1673, GooF = S = 1.186, Restrained GooF = 1.186 for all data REM R1 = 0.0620 for 11454 Fo > 4sig(Fo) and 0.0639 for all 12081 data REM 554 parameters refined using 0 restraints END WGHT 0.0906 4.1078 REM Highest difference peak 1.466, deepest hole -0.852, 1-sigma level 0.162 Q1 1 0.7563 0.5240 0.6599 11.00000 0.05 1.47 Q2 1 0.7440 0.4941 0.5729 11.00000 0.05 1.42 Q3 1 0.7565 0.3549 0.6446 11.00000 0.05 1.39 Q4 1 0.7523 0.4574 0.7202 11.00000 0.05 1.33 Q5 1 0.7592 0.3962 0.6405 11.00000 0.05 1.29 Q6 1 0.7435 0.3545 0.5968 11.00000 0.05 1.28 Q7 1 0.7409 0.3770 0.6246 11.00000 0.05 1.24 Q8 1 0.7386 0.4391 0.6274 11.00000 0.05 1.18 Q9 1 0.7411 0.4174 0.6794 11.00000 0.05 1.18 Q10 1 0.6120 0.6723 0.5863 11.00000 0.05 0.53 Q11 1 0.8723 0.6396 0.6036 11.00000 0.05 0.52 Q12 1 0.8872 0.1515 0.6085 11.00000 0.05 0.52 Q13 1 0.6124 0.1978 0.6387 11.00000 0.05 0.52 Q14 1 0.8876 0.6491 0.6032 11.00000 0.05 0.51 Q15 1 0.8568 0.1312 0.6164 11.00000 0.05 0.51 Q16 1 0.8714 0.1426 0.6199 11.00000 0.05 0.50 Q17 1 0.6270 0.1931 0.6398 11.00000 0.05 0.49 Q18 1 0.6433 0.6956 0.5856 11.00000 0.05 0.49 Q19 1 0.9188 0.6436 0.5992 11.00000 0.05 0.49 Q20 1 0.6424 0.2185 0.6476 11.00000 0.05 0.49 Q21 1 0.9030 0.6455 0.5950 11.00000 0.05 0.48 Q22 1 0.6284 0.7035 0.5821 11.00000 0.05 0.47 Q23 1 0.9033 0.1332 0.6003 11.00000 0.05 0.47 Q24 1 0.6598 0.7075 0.5842 11.00000 0.05 0.47 Q25 1 0.8563 0.6395 0.6316 11.00000 0.05 0.46 Q26 1 0.6582 0.2162 0.6630 11.00000 0.05 0.45 Q27 1 0.8408 0.6380 0.6190 11.00000 0.05 0.44 Q28 1 0.5974 0.7133 0.5837 11.00000 0.05 0.44 Q29 1 0.5955 0.1663 0.6205 11.00000 0.05 0.43 Q30 1 0.7323 0.7009 0.4997 11.00000 0.05 0.43 Q31 1 0.5972 0.6673 0.5755 11.00000 0.05 0.43 ; _shelx_res_checksum 28149 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Sn01 Sn 0.74963(2) 0.44059(3) 0.63427(3) 0.04634(11) Uani 1 1 d . . . . . S002 S 0.76347(2) 0.22416(12) 0.50364(10) 0.0502(2) Uani 1 1 d . . . . . S003 S 0.76933(2) 0.61769(13) 0.75984(10) 0.0509(2) Uani 1 1 d . . . . . S004 S 0.72985(2) 0.31683(12) 0.79150(10) 0.0501(2) Uani 1 1 d . . . . . S005 S 0.73585(2) 0.60533(14) 0.45208(10) 0.0524(2) Uani 1 1 d . . . . . C006 C 0.76986(5) 0.0769(5) 0.6478(4) 0.0501(8) Uani 1 1 d . . . . . H00A H 0.761583 0.079695 0.724890 0.060 Uiso 1 1 calc R U . . . H00B H 0.770039 -0.039622 0.607986 0.060 Uiso 1 1 calc R U . . . C007 C 0.78604(4) 0.6083(5) 0.6294(4) 0.0515(8) Uani 1 1 d . . . . . H00C H 0.785872 0.496883 0.580152 0.062 Uiso 1 1 calc R U . . . H00D H 0.784373 0.697427 0.555186 0.062 Uiso 1 1 calc R U . . . C008 C 0.78671(4) 0.1169(5) 0.7140(4) 0.0516(8) Uani 1 1 d . . . . . H00E H 0.788889 0.036690 0.794405 0.062 Uiso 1 1 calc R U . . . H00F H 0.786365 0.232346 0.755754 0.062 Uiso 1 1 calc R U . . . C009 C 0.80105(4) 0.1079(6) 0.6102(4) 0.0518(8) Uani 1 1 d . . . . . H00G H 0.801027 -0.004455 0.562612 0.062 Uiso 1 1 calc R U . . . H00H H 0.799495 0.195067 0.534202 0.062 Uiso 1 1 calc R U . . . C00A C 0.69703(4) 0.2543(5) 0.7398(4) 0.0508(8) Uani 1 1 d . . . . . H00I H 0.695171 0.352347 0.804244 0.061 Uiso 1 1 calc R U . . . H00J H 0.698010 0.151620 0.800964 0.061 Uiso 1 1 calc R U . . . C00B C 0.81686(4) 0.6242(5) 0.6013(4) 0.0529(8) Uani 1 1 d . . . . . H00K H 0.815634 0.714896 0.527930 0.063 Uiso 1 1 calc R U . . . H00L H 0.816521 0.513916 0.550335 0.063 Uiso 1 1 calc R U . . . C00C C 0.68336(4) 0.7388(5) 0.6318(4) 0.0526(8) Uani 1 1 d . . . . . H00M H 0.684319 0.636735 0.693631 0.063 Uiso 1 1 calc R U . . . H00N H 0.682566 0.838385 0.696454 0.063 Uiso 1 1 calc R U . . . C00D C 0.71303(4) 0.2803(5) 0.6603(4) 0.0507(8) Uani 1 1 d . . . . . H00O H 0.711960 0.378987 0.594662 0.061 Uiso 1 1 calc R U . . . H00P H 0.715450 0.178934 0.601391 0.061 Uiso 1 1 calc R U . . . C00E C 0.83232(5) 0.1270(6) 0.5853(4) 0.0541(8) Uani 1 1 d . . . . . H00Q H 0.831207 0.217320 0.511448 0.065 Uiso 1 1 calc R U . . . H00R H 0.832187 0.016484 0.534490 0.065 Uiso 1 1 calc R U . . . C00F C 0.63610(5) 0.7036(6) 0.5436(5) 0.0579(9) Uani 1 1 d . . . . . H00S H 0.635331 0.804608 0.480352 0.069 Uiso 1 1 calc R U . . . H00T H 0.636462 0.602302 0.480635 0.069 Uiso 1 1 calc R U . . . C00G C 0.80249(4) 0.6336(5) 0.7048(4) 0.0519(8) Uani 1 1 d . . . . . H00U H 0.803943 0.545781 0.780356 0.062 Uiso 1 1 calc R U . . . H00V H 0.802589 0.745650 0.753066 0.062 Uiso 1 1 calc R U . . . C00H C 0.71443(4) 0.7758(5) 0.6398(4) 0.0514(8) Uani 1 1 d . . . . . H00W H 0.713080 0.877390 0.701210 0.062 Uiso 1 1 calc R U . . . H00X H 0.715384 0.676302 0.704619 0.062 Uiso 1 1 calc R U . . . C00I C 0.81767(4) 0.1355(6) 0.6858(4) 0.0540(8) Uani 1 1 d . . . . . H00Y H 0.819125 0.048695 0.762179 0.065 Uiso 1 1 calc R U . . . H H 0.817619 0.247921 0.733392 0.065 Uiso 1 1 calc R U . . . C00J C 0.66597(4) 0.2204(6) 0.7148(4) 0.0540(8) Uani 1 1 d . . . . . H00Z H 0.664737 0.320167 0.778564 0.065 Uiso 1 1 calc R U . . . HA H 0.666294 0.118160 0.776881 0.065 Uiso 1 1 calc R U . . . C00K C 0.84823(4) 0.6332(6) 0.5784(4) 0.0546(9) Uani 1 1 d . . . . . H00 H 0.847296 0.724815 0.505521 0.065 Uiso 1 1 calc R U . . . HB H 0.847882 0.523479 0.526517 0.065 Uiso 1 1 calc R U . . . C00L C 0.66753(5) 0.7261(6) 0.5422(4) 0.0560(9) Uani 1 1 d . . . . . H1 H 0.668161 0.625175 0.478927 0.067 Uiso 1 1 calc R U . . . HC H 0.666593 0.827216 0.479141 0.067 Uiso 1 1 calc R U . . . C00M C 0.73040(5) 0.7934(5) 0.5571(4) 0.0539(8) Uani 1 1 d . . . . . H2 H 0.739480 0.818138 0.626905 0.065 Uiso 1 1 calc R U . . . HD H 0.729379 0.891396 0.490723 0.065 Uiso 1 1 calc R U . . . C00N C 0.69896(4) 0.7551(6) 0.5445(4) 0.0532(8) Uani 1 1 d . . . . . H3 H 0.697903 0.854348 0.479520 0.064 Uiso 1 1 calc R U . . . HE H 0.700162 0.652893 0.483560 0.064 Uiso 1 1 calc R U . . . C00O C 0.63476(4) 0.1989(6) 0.6921(5) 0.0562(9) Uani 1 1 d . . . . . H4 H 0.633840 0.298416 0.756643 0.067 Uiso 1 1 calc R U . . . HF H 0.634876 0.096112 0.753584 0.067 Uiso 1 1 calc R U . . . C00P C 0.68225(4) 0.2347(6) 0.6370(4) 0.0517(8) Uani 1 1 d . . . . . H5 H 0.681769 0.333730 0.571266 0.062 Uiso 1 1 calc R U . . . HG H 0.683801 0.132138 0.577111 0.062 Uiso 1 1 calc R U . . . C00Q C 0.65098(4) 0.2095(6) 0.6136(4) 0.0542(9) Uani 1 1 d . . . . . H6 H 0.650772 0.310475 0.550071 0.065 Uiso 1 1 calc R U . . . HH H 0.652081 0.108215 0.551258 0.065 Uiso 1 1 calc R U . . . C00R C 0.60471(5) 0.6884(6) 0.5452(5) 0.0591(9) Uani 1 1 d . . . . . H7 H 0.604096 0.790054 0.482536 0.071 Uiso 1 1 calc R U . . . HI H 0.604916 0.587617 0.481481 0.071 Uiso 1 1 calc R U . . . C00S C 0.84880(4) 0.1477(6) 0.6660(4) 0.0544(9) Uani 1 1 d . . . . . H8 H 0.849765 0.058539 0.740969 0.065 Uiso 1 1 calc R U . . . HJ H 0.848934 0.258877 0.715625 0.065 Uiso 1 1 calc R U . . . C00T C 0.83362(4) 0.6435(6) 0.6792(4) 0.0537(8) Uani 1 1 d . . . . . H9 H 0.833927 0.754099 0.729738 0.064 Uiso 1 1 calc R U . . . HK H 0.834746 0.553448 0.753259 0.064 Uiso 1 1 calc R U . . . C00U C 0.60354(4) 0.1842(6) 0.6732(4) 0.0558(9) Uani 1 1 d . . . . . H10 H 0.602826 0.284056 0.737600 0.067 Uiso 1 1 calc R U . . . HL H 0.603666 0.081656 0.734978 0.067 Uiso 1 1 calc R U . . . C00V C 0.58822(4) 0.1792(6) 0.5754(5) 0.0564(9) Uani 1 1 d . . . . . H11 H 0.588075 0.281308 0.513155 0.068 Uiso 1 1 calc R U . . . HM H 0.588819 0.078682 0.511708 0.068 Uiso 1 1 calc R U . . . C00W C 0.61965(4) 0.1928(6) 0.5923(4) 0.0556(9) Uani 1 1 d . . . . . H12 H 0.619547 0.294994 0.530180 0.067 Uiso 1 1 calc R U . . . HN H 0.620457 0.092457 0.528609 0.067 Uiso 1 1 calc R U . . . C00X C 0.57334(5) 0.6757(6) 0.5452(5) 0.0594(9) Uani 1 1 d . . . . . H13 H 0.572825 0.777310 0.482396 0.071 Uiso 1 1 calc R U . . . HO H 0.573513 0.574709 0.481768 0.071 Uiso 1 1 calc R U . . . C00Y C 0.86372(5) 0.1369(6) 0.5681(5) 0.0558(9) Uani 1 1 d . . . . . H14 H 0.863432 0.027248 0.515978 0.067 Uiso 1 1 calc R U . . . HP H 0.862999 0.228550 0.495172 0.067 Uiso 1 1 calc R U . . . C00Z C 0.91112(4) 0.6434(6) 0.5528(5) 0.0573(9) Uani 1 1 d . . . . . H15 H 0.910850 0.535945 0.497485 0.069 Uiso 1 1 calc R U . . . HQ H 0.910743 0.737977 0.482538 0.069 Uiso 1 1 calc R U . . . C010 C 0.55670(5) 0.1679(6) 0.5640(5) 0.0585(9) Uani 1 1 d . . . . . H01A H 0.556489 0.269301 0.500972 0.070 Uiso 1 1 calc R U . . . H01B H 0.557022 0.066590 0.500919 0.070 Uiso 1 1 calc R U . . . C011 C 0.65211(4) 0.7131(6) 0.6323(4) 0.0552(9) Uani 1 1 d . . . . . H01C H 0.651630 0.812960 0.696985 0.066 Uiso 1 1 calc R U . . . H01D H 0.652987 0.610882 0.694046 0.066 Uiso 1 1 calc R U . . . C012 C 0.62079(5) 0.6946(6) 0.6340(5) 0.0574(9) Uani 1 1 d . . . . . H01E H 0.620546 0.794788 0.698426 0.069 Uiso 1 1 calc R U . . . H01F H 0.621464 0.592396 0.695975 0.069 Uiso 1 1 calc R U . . . C013 C 0.86476(4) 0.6496(6) 0.6598(4) 0.0557(9) Uani 1 1 d . . . . . H01G H 0.865025 0.759143 0.711979 0.067 Uiso 1 1 calc R U . . . H01H H 0.865622 0.557993 0.732765 0.067 Uiso 1 1 calc R U . . . C014 C 0.92723(4) 0.6528(6) 0.6399(5) 0.0569(9) Uani 1 1 d . . . . . H01I H 0.927553 0.557957 0.709892 0.068 Uiso 1 1 calc R U . . . H01J H 0.927391 0.759853 0.695763 0.068 Uiso 1 1 calc R U . . . C015 C 0.89513(5) 0.1418(6) 0.5556(5) 0.0568(9) Uani 1 1 d . . . . . H01K H 0.894583 0.234703 0.483748 0.068 Uiso 1 1 calc R U . . . H01L H 0.894860 0.033082 0.502224 0.068 Uiso 1 1 calc R U . . . C016 C 0.87960(4) 0.6400(6) 0.5620(5) 0.0558(9) Uani 1 1 d . . . . . H01M H 0.878972 0.733472 0.490727 0.067 Uiso 1 1 calc R U . . . H01N H 0.879274 0.531609 0.508158 0.067 Uiso 1 1 calc R U . . . C017 C 0.88010(5) 0.1520(6) 0.6514(5) 0.0561(9) Uani 1 1 d . . . . . H01O H 0.880334 0.261454 0.703721 0.067 Uiso 1 1 calc R U . . . H01P H 0.880785 0.060252 0.724240 0.067 Uiso 1 1 calc R U . . . C018 C 0.91142(5) 0.1546(6) 0.6410(5) 0.0572(9) Uani 1 1 d . . . . . H01Q H 0.911665 0.263352 0.694368 0.069 Uiso 1 1 calc R U . . . H01R H 0.911929 0.061843 0.713035 0.069 Uiso 1 1 calc R U . . . C019 C 0.92656(5) 0.1443(6) 0.5465(5) 0.0584(9) Uani 1 1 d . . . . . H01S H 0.926153 0.037140 0.490911 0.070 Uiso 1 1 calc R U . . . H01T H 0.926237 0.239164 0.476436 0.070 Uiso 1 1 calc R U . . . C01A C 0.52523(5) 0.1599(7) 0.5581(5) 0.0653(11) Uani 1 1 d . . . . . H01U H 0.525408 0.059361 0.494042 0.078 Uiso 1 1 calc R U . . . H01V H 0.524820 0.262191 0.496103 0.078 Uiso 1 1 calc R U . . . C01B C 0.89593(5) 0.6523(6) 0.6470(5) 0.0574(9) Uani 1 1 d . . . . . H01W H 0.896158 0.760616 0.701130 0.069 Uiso 1 1 calc R U . . . H01X H 0.896464 0.559016 0.718480 0.069 Uiso 1 1 calc R U . . . C01C C 0.94267(5) 0.6451(6) 0.5486(5) 0.0584(9) Uani 1 1 d . . . . . H01Y H 0.942507 0.538870 0.491650 0.070 Uiso 1 1 calc R U . . . HR H 0.942519 0.741191 0.479729 0.070 Uiso 1 1 calc R U . . . C01D C 0.94270(5) 0.1518(6) 0.6322(5) 0.0597(9) Uani 1 1 d . . . . . H01Z H 0.942955 0.057767 0.703031 0.072 Uiso 1 1 calc R U . . . HS H 0.943151 0.259585 0.686912 0.072 Uiso 1 1 calc R U . . . C01E C 0.57229(4) 0.1721(6) 0.6588(5) 0.0565(9) Uani 1 1 d . . . . . H01 H 0.571798 0.272303 0.723033 0.068 Uiso 1 1 calc R U . . . HT H 0.572493 0.069888 0.720891 0.068 Uiso 1 1 calc R U . . . C01F C 0.95846(5) 0.6521(6) 0.6386(5) 0.0606(10) Uani 1 1 d . . . . . H16 H 0.958605 0.555412 0.706803 0.073 Uiso 1 1 calc R U . . . HU H 0.958502 0.757679 0.696463 0.073 Uiso 1 1 calc R U . . . C01G C 0.54209(5) 0.6603(7) 0.5449(5) 0.0659(11) Uani 1 1 d . . . . . H17 H 0.542432 0.557952 0.483052 0.079 Uiso 1 1 calc R U . . . HV H 0.541449 0.760543 0.480674 0.079 Uiso 1 1 calc R U . . . C01H C 0.54100(5) 0.1634(6) 0.6507(5) 0.0576(9) Uani 1 1 d . . . . . H18 H 0.540761 0.264357 0.714243 0.069 Uiso 1 1 calc R U . . . HW H 0.541247 0.061789 0.713540 0.069 Uiso 1 1 calc R U . . . C01I C 0.58933(5) 0.6811(6) 0.6356(5) 0.0576(9) Uani 1 1 d . . . . . H19 H 0.589115 0.781600 0.699554 0.069 Uiso 1 1 calc R U . . . HX H 0.589882 0.579049 0.697819 0.069 Uiso 1 1 calc R U . . . C01J C 0.55792(5) 0.6697(6) 0.6360(5) 0.0594(9) Uani 1 1 d . . . . . H20 H 0.557574 0.772191 0.697674 0.071 Uiso 1 1 calc R U . . . HY H 0.558527 0.569646 0.700457 0.071 Uiso 1 1 calc R U . . . C01K C 0.95785(5) 0.1396(7) 0.5383(5) 0.0657(11) Uani 1 1 d . . . . . H21 H 0.957759 0.235326 0.469045 0.079 Uiso 1 1 calc R U . . . HZ H 0.957280 0.033165 0.481722 0.079 Uiso 1 1 calc R U . . . C01L C 0.97408(5) 0.6465(7) 0.5498(6) 0.0669(11) Uani 1 1 d . . . . . H22 H 0.974233 0.745489 0.484000 0.080 Uiso 1 1 calc R U . . . H27 H 0.973986 0.542672 0.489698 0.080 Uiso 1 1 calc R U . . . C01M C 0.98979(5) 0.6482(7) 0.6460(6) 0.0765(13) Uani 1 1 d . . . . . H23 H 0.999509 0.648428 0.584863 0.115 Uiso 1 1 calc R U . . . H28 H 0.989983 0.547087 0.707595 0.115 Uiso 1 1 calc R U . . . H29 H 0.989854 0.749967 0.706688 0.115 Uiso 1 1 calc R U . . . C01N C 0.50971(5) 0.1537(8) 0.6502(6) 0.0737(13) Uani 1 1 d . . . . . H24 H 0.499942 0.144812 0.586766 0.111 Uiso 1 1 calc R U . . . H30 H 0.509028 0.257416 0.708095 0.111 Uiso 1 1 calc R U . . . H31 H 0.510271 0.055060 0.714425 0.111 Uiso 1 1 calc R U . . . C01O C 0.97399(5) 0.1429(8) 0.6254(7) 0.0793(14) Uani 1 1 d . . . . . H25 H 0.983244 0.128062 0.560196 0.119 Uiso 1 1 calc R U . . . H32 H 0.974017 0.050840 0.696557 0.119 Uiso 1 1 calc R U . . . H33 H 0.975072 0.251905 0.675538 0.119 Uiso 1 1 calc R U . . . C01P C 0.52659(5) 0.6537(8) 0.6374(6) 0.0752(13) Uani 1 1 d . . . . . H26 H 0.516841 0.639174 0.574467 0.113 Uiso 1 1 calc R U . . . H34 H 0.525611 0.759671 0.691916 0.113 Uiso 1 1 calc R U . . . H35 H 0.527421 0.558186 0.704860 0.113 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sn01 0.03883(14) 0.04983(16) 0.05042(16) 0.00137(9) 0.00218(10) 0.00067(8) S002 0.0449(4) 0.0553(5) 0.0504(4) -0.0020(4) 0.0006(3) 0.0033(4) S003 0.0448(4) 0.0555(5) 0.0526(5) -0.0020(4) 0.0041(3) -0.0027(4) S004 0.0425(4) 0.0581(5) 0.0498(4) 0.0037(4) 0.0010(3) -0.0028(3) S005 0.0475(4) 0.0603(5) 0.0494(5) 0.0033(4) 0.0026(3) 0.0048(4) C006 0.0456(18) 0.051(2) 0.054(2) 0.0025(15) 0.0018(15) 0.0009(14) C007 0.0446(18) 0.057(2) 0.053(2) 0.0044(17) 0.0040(15) 0.0000(16) C008 0.0463(18) 0.057(2) 0.0510(19) 0.0023(16) 0.0033(15) 0.0052(16) C009 0.0460(18) 0.060(2) 0.0496(19) -0.0014(17) 0.0021(15) 0.0015(16) C00A 0.0423(16) 0.057(2) 0.0531(19) 0.0023(16) 0.0022(14) -0.0007(15) C00B 0.0434(17) 0.058(2) 0.057(2) -0.0007(17) 0.0034(15) 0.0009(16) C00C 0.0456(17) 0.057(2) 0.055(2) -0.0031(17) 0.0009(15) 0.0023(16) C00D 0.0425(17) 0.059(2) 0.0503(18) -0.0011(16) -0.0019(14) -0.0019(15) C00E 0.0471(18) 0.059(2) 0.056(2) 0.0003(17) 0.0020(15) 0.0030(16) C00F 0.0474(19) 0.066(2) 0.060(2) -0.0041(19) 0.0000(16) 0.0021(17) C00G 0.0429(17) 0.057(2) 0.056(2) 0.0003(17) 0.0022(15) -0.0013(15) C00H 0.0458(17) 0.055(2) 0.0531(19) -0.0028(16) 0.0019(14) 0.0050(15) C00I 0.0466(18) 0.060(2) 0.055(2) -0.0005(17) 0.0016(15) 0.0019(16) C00J 0.0427(17) 0.063(2) 0.056(2) 0.0033(17) 0.0016(15) -0.0024(16) C00K 0.0431(17) 0.063(2) 0.058(2) -0.0003(18) 0.0013(15) -0.0003(16) C00L 0.0494(19) 0.062(2) 0.057(2) -0.0037(18) 0.0024(16) 0.0013(17) C00M 0.0503(19) 0.050(2) 0.061(2) 0.0021(16) 0.0015(16) 0.0002(15) C00N 0.0472(18) 0.058(2) 0.055(2) -0.0022(17) 0.0020(15) 0.0038(16) C00O 0.0426(17) 0.066(2) 0.060(2) 0.0032(18) 0.0022(15) -0.0003(16) C00P 0.0433(17) 0.060(2) 0.0519(19) 0.0027(17) 0.0024(14) -0.0011(15) C00Q 0.0437(17) 0.063(2) 0.056(2) -0.0010(17) 0.0012(15) -0.0013(16) C00R 0.0492(19) 0.066(2) 0.062(2) -0.0042(19) -0.0006(17) 0.0019(17) C00S 0.0447(18) 0.061(2) 0.058(2) -0.0013(17) 0.0026(15) 0.0009(16) C00T 0.0442(18) 0.061(2) 0.056(2) -0.0024(17) 0.0011(15) -0.0015(16) C00U 0.0441(18) 0.065(2) 0.059(2) 0.0049(18) 0.0029(16) 0.0002(16) C00V 0.0430(18) 0.064(2) 0.062(2) 0.0019(18) 0.0009(16) 0.0007(16) C00W 0.0433(18) 0.066(2) 0.058(2) 0.0025(18) 0.0012(15) -0.0023(16) C00X 0.0493(19) 0.065(2) 0.064(2) -0.0036(19) 0.0014(17) 0.0013(17) C00Y 0.0466(18) 0.062(2) 0.059(2) 0.0001(18) 0.0028(16) 0.0002(16) C00Z 0.0439(18) 0.066(2) 0.062(2) 0.0010(19) 0.0019(16) -0.0005(17) C010 0.0438(18) 0.067(2) 0.065(2) 0.0027(19) 0.0025(16) 0.0000(17) C011 0.0463(18) 0.064(2) 0.055(2) -0.0054(17) 0.0002(15) 0.0020(16) C012 0.0481(19) 0.064(2) 0.060(2) -0.0047(18) -0.0007(16) -0.0008(17) C013 0.0446(18) 0.063(2) 0.059(2) -0.0005(18) 0.0019(16) -0.0007(16) C014 0.0447(18) 0.062(2) 0.064(2) 0.0000(18) 0.0015(16) 0.0002(16) C015 0.0456(18) 0.064(2) 0.061(2) 0.0002(18) 0.0016(16) 0.0007(17) C016 0.0436(18) 0.062(2) 0.062(2) 0.0011(18) 0.0030(16) 0.0008(16) C017 0.0442(18) 0.063(2) 0.062(2) 0.0010(18) 0.0035(16) 0.0003(16) C018 0.0448(18) 0.067(2) 0.060(2) 0.0009(18) 0.0035(16) 0.0004(17) C019 0.0464(19) 0.067(3) 0.062(2) -0.0002(19) 0.0022(16) 0.0004(17) C01A 0.0438(19) 0.074(3) 0.078(3) -0.003(2) -0.0016(18) 0.0000(18) C01B 0.0445(18) 0.063(2) 0.065(2) 0.0000(19) 0.0013(16) 0.0001(16) C01C 0.0457(18) 0.065(2) 0.065(2) -0.0013(19) 0.0040(16) 0.0006(17) C01D 0.0469(19) 0.066(2) 0.066(2) 0.0040(19) 0.0027(17) -0.0001(17) C01E 0.0445(18) 0.066(2) 0.059(2) 0.0038(18) 0.0020(16) -0.0006(16) C01F 0.0455(19) 0.066(3) 0.070(3) 0.003(2) 0.0016(17) 0.0009(17) C01G 0.050(2) 0.073(3) 0.074(3) 0.001(2) -0.0001(19) 0.0012(19) C01H 0.0451(18) 0.067(2) 0.061(2) 0.0022(19) 0.0022(16) 0.0003(17) C01I 0.0475(19) 0.063(2) 0.063(2) -0.0036(18) -0.0010(16) 0.0003(17) C01J 0.0467(19) 0.065(2) 0.066(2) 0.0005(19) 0.0000(17) -0.0015(17) C01K 0.049(2) 0.076(3) 0.073(3) 0.003(2) 0.0043(19) -0.0003(19) C01L 0.046(2) 0.072(3) 0.082(3) -0.004(2) 0.0053(19) 0.0021(19) C01M 0.046(2) 0.083(3) 0.100(4) -0.001(3) -0.002(2) 0.001(2) C01N 0.045(2) 0.086(3) 0.091(3) -0.001(3) 0.005(2) -0.003(2) C01O 0.048(2) 0.087(4) 0.103(4) 0.006(3) 0.000(2) 0.000(2) C01P 0.049(2) 0.086(3) 0.092(3) 0.003(3) 0.005(2) 0.000(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 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' S S 0.3331 0.5567 '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 S002 Sn01 S003 110.18(3) . . ? S002 Sn01 S004 110.12(3) . . ? S002 Sn01 S005 104.51(3) . . ? S004 Sn01 S003 112.98(3) . . ? S005 Sn01 S003 108.83(4) . . ? S005 Sn01 S004 109.88(3) . . ? C006 S002 Sn01 102.36(13) . . ? C007 S003 Sn01 98.74(13) . . ? C00D S004 Sn01 99.30(13) . . ? C00M S005 Sn01 100.41(13) . . ? S002 C006 H00A 108.8 . . ? S002 C006 H00B 108.8 . . ? H00A C006 H00B 107.7 . . ? C008 C006 S002 113.6(3) . . ? C008 C006 H00A 108.8 . . ? C008 C006 H00B 108.8 . . ? S003 C007 H00C 109.6 . . ? S003 C007 H00D 109.6 . . ? H00C C007 H00D 108.1 . . ? C00G C007 S003 110.5(3) . . ? C00G C007 H00C 109.6 . . ? C00G C007 H00D 109.6 . . ? C006 C008 H00E 108.4 . . ? C006 C008 H00F 108.4 . . ? C006 C008 C009 115.4(3) . . ? H00E C008 H00F 107.5 . . ? C009 C008 H00E 108.4 . . ? C009 C008 H00F 108.4 . . ? C008 C009 H00G 109.1 . . ? C008 C009 H00H 109.1 . . ? H00G C009 H00H 107.8 . . ? C00I C009 C008 112.6(3) . . ? C00I C009 H00G 109.1 . . ? C00I C009 H00H 109.1 . . ? H00I C00A H00J 107.9 . . ? C00D C00A H00I 109.1 . . ? C00D C00A H00J 109.1 . . ? C00D C00A C00P 112.4(3) . . ? C00P C00A H00I 109.1 . . ? C00P C00A H00J 109.1 . . ? H00K C00B H00L 107.8 . . ? C00G C00B H00K 109.1 . . ? C00G C00B H00L 109.1 . . ? C00G C00B C00T 112.5(3) . . ? C00T C00B H00K 109.1 . . ? C00T C00B H00L 109.1 . . ? H00M C00C H00N 107.5 . . ? C00L C00C H00M 108.6 . . ? C00L C00C H00N 108.6 . . ? C00L C00C C00N 114.8(3) . . ? C00N C00C H00M 108.6 . . ? C00N C00C H00N 108.6 . . ? S004 C00D H00O 109.8 . . ? S004 C00D H00P 109.8 . . ? C00A C00D S004 109.5(3) . . ? C00A C00D H00O 109.8 . . ? C00A C00D H00P 109.8 . . ? H00O C00D H00P 108.2 . . ? H00Q C00E H00R 107.8 . . ? C00I C00E H00Q 109.1 . . ? C00I C00E H00R 109.1 . . ? C00I C00E C00S 112.5(3) . . ? C00S C00E H00Q 109.1 . . ? C00S C00E H00R 109.1 . . ? H00S C00F H00T 107.7 . . ? C011 C00F H00S 108.8 . . ? C011 C00F H00T 108.8 . . ? C012 C00F H00S 108.8 . . ? C012 C00F H00T 108.8 . . ? C012 C00F C011 113.9(3) . . ? C007 C00G C00B 112.6(3) . . ? C007 C00G H00U 109.1 . . ? C007 C00G H00V 109.1 . . ? C00B C00G H00U 109.1 . . ? C00B C00G H00V 109.1 . . ? H00U C00G H00V 107.8 . . ? H00W C00H H00X 107.6 . . ? C00M C00H H00W 108.6 . . ? C00M C00H H00X 108.6 . . ? C00M C00H C00N 114.7(3) . . ? C00N C00H H00W 108.6 . . ? C00N C00H H00X 108.6 . . ? C009 C00I C00E 114.1(3) . . ? C009 C00I H00Y 108.7 . . ? C009 C00I H 108.7 . . ? C00E C00I H00Y 108.7 . . ? C00E C00I H 108.7 . . ? H00Y C00I H 107.6 . . ? H00Z C00J HA 107.7 . . ? C00P C00J H00Z 108.8 . . ? C00P C00J HA 108.8 . . ? C00P C00J C00Q 113.8(3) . . ? C00Q C00J H00Z 108.8 . . ? C00Q C00J HA 108.8 . . ? H00 C00K HB 107.9 . . ? C00T C00K H00 109.1 . . ? C00T C00K HB 109.1 . . ? C00T C00K C013 112.3(3) . . ? C013 C00K H00 109.1 . . ? C013 C00K HB 109.1 . . ? C00C C00L H1 108.8 . . ? C00C C00L HC 108.8 . . ? C00C C00L C011 113.6(3) . . ? H1 C00L HC 107.7 . . ? C011 C00L H1 108.8 . . ? C011 C00L HC 108.8 . . ? S005 C00M H2 108.7 . . ? S005 C00M HD 108.7 . . ? C00H C00M S005 114.1(3) . . ? C00H C00M H2 108.7 . . ? C00H C00M HD 108.7 . . ? H2 C00M HD 107.6 . . ? C00C C00N C00H 112.7(3) . . ? C00C C00N H3 109.0 . . ? C00C C00N HE 109.0 . . ? C00H C00N H3 109.0 . . ? C00H C00N HE 109.0 . . ? H3 C00N HE 107.8 . . ? H4 C00O HF 107.6 . . ? C00Q C00O H4 108.7 . . ? C00Q C00O HF 108.7 . . ? C00Q C00O C00W 114.0(3) . . ? C00W C00O H4 108.7 . . ? C00W C00O HF 108.7 . . ? C00A C00P H5 109.0 . . ? C00A C00P HG 109.0 . . ? C00J C00P C00A 113.1(3) . . ? C00J C00P H5 109.0 . . ? C00J C00P HG 109.0 . . ? H5 C00P HG 107.8 . . ? C00J C00Q H6 108.9 . . ? C00J C00Q HH 108.9 . . ? C00O C00Q C00J 113.5(3) . . ? C00O C00Q H6 108.9 . . ? C00O C00Q HH 108.9 . . ? H6 C00Q HH 107.7 . . ? H7 C00R HI 107.6 . . ? C012 C00R H7 108.7 . . ? C012 C00R HI 108.7 . . ? C01I C00R H7 108.7 . . ? C01I C00R HI 108.7 . . ? C01I C00R C012 114.0(3) . . ? C00E C00S H8 108.8 . . ? C00E C00S HJ 108.8 . . ? C00E C00S C00Y 113.6(3) . . ? H8 C00S HJ 107.7 . . ? C00Y C00S H8 108.8 . . ? C00Y C00S HJ 108.8 . . ? C00B C00T H9 108.8 . . ? C00B C00T HK 108.8 . . ? C00K C00T C00B 113.6(3) . . ? C00K C00T H9 108.8 . . ? C00K C00T HK 108.8 . . ? H9 C00T HK 107.7 . . ? H10 C00U HL 107.6 . . ? C00V C00U H10 108.7 . . ? C00V C00U HL 108.7 . . ? C00W C00U H10 108.7 . . ? C00W C00U HL 108.7 . . ? C00W C00U C00V 114.1(3) . . ? C00U C00V H11 109.0 . . ? C00U C00V HM 109.0 . . ? H11 C00V HM 107.8 . . ? C01E C00V C00U 113.1(3) . . ? C01E C00V H11 109.0 . . ? C01E C00V HM 109.0 . . ? C00O C00W H12 108.9 . . ? C00O C00W HN 108.9 . . ? C00U C00W C00O 113.2(3) . . ? C00U C00W H12 108.9 . . ? C00U C00W HN 108.9 . . ? H12 C00W HN 107.8 . . ? H13 C00X HO 107.7 . . ? C01I C00X H13 108.9 . . ? C01I C00X HO 108.9 . . ? C01J C00X H13 108.9 . . ? C01J C00X HO 108.9 . . ? C01J C00X C01I 113.4(4) . . ? C00S C00Y H14 109.0 . . ? C00S C00Y HP 109.0 . . ? H14 C00Y HP 107.8 . . ? C017 C00Y C00S 112.9(3) . . ? C017 C00Y H14 109.0 . . ? C017 C00Y HP 109.0 . . ? H15 C00Z HQ 107.8 . . ? C014 C00Z H15 109.0 . . ? C014 C00Z HQ 109.0 . . ? C014 C00Z C01B 113.0(3) . . ? C01B C00Z H15 109.0 . . ? C01B C00Z HQ 109.0 . . ? H01A C010 H01B 107.8 . . ? C01E C010 H01A 109.0 . . ? C01E C010 H01B 109.0 . . ? C01H C010 H01A 109.0 . . ? C01H C010 H01B 109.0 . . ? C01H C010 C01E 113.0(3) . . ? C00F C011 H01C 108.7 . . ? C00F C011 H01D 108.7 . . ? C00L C011 C00F 114.2(3) . . ? C00L C011 H01C 108.7 . . ? C00L C011 H01D 108.7 . . ? H01C C011 H01D 107.6 . . ? C00F C012 C00R 113.9(3) . . ? C00F C012 H01E 108.8 . . ? C00F C012 H01F 108.8 . . ? C00R C012 H01E 108.8 . . ? C00R C012 H01F 108.8 . . ? H01E C012 H01F 107.7 . . ? C00K C013 H01G 108.9 . . ? C00K C013 H01H 108.9 . . ? H01G C013 H01H 107.7 . . ? C016 C013 C00K 113.5(3) . . ? C016 C013 H01G 108.9 . . ? C016 C013 H01H 108.9 . . ? C00Z C014 H01I 108.7 . . ? C00Z C014 H01J 108.7 . . ? C00Z C014 C01C 114.3(3) . . ? H01I C014 H01J 107.6 . . ? C01C C014 H01I 108.7 . . ? C01C C014 H01J 108.7 . . ? H01K C015 H01L 107.8 . . ? C017 C015 H01K 109.0 . . ? C017 C015 H01L 109.0 . . ? C017 C015 C018 113.0(3) . . ? C018 C015 H01K 109.0 . . ? C018 C015 H01L 109.0 . . ? C013 C016 H01M 109.2 . . ? C013 C016 H01N 109.2 . . ? C013 C016 C01B 112.3(3) . . ? H01M C016 H01N 107.9 . . ? C01B C016 H01M 109.2 . . ? C01B C016 H01N 109.2 . . ? C00Y C017 H01O 108.8 . . ? C00Y C017 H01P 108.8 . . ? C015 C017 C00Y 113.7(3) . . ? C015 C017 H01O 108.8 . . ? C015 C017 H01P 108.8 . . ? H01O C017 H01P 107.7 . . ? C015 C018 H01Q 108.9 . . ? C015 C018 H01R 108.9 . . ? H01Q C018 H01R 107.7 . . ? C019 C018 C015 113.5(3) . . ? C019 C018 H01Q 108.9 . . ? C019 C018 H01R 108.9 . . ? C018 C019 H01S 108.9 . . ? C018 C019 H01T 108.9 . . ? H01S C019 H01T 107.7 . . ? C01D C019 C018 113.3(3) . . ? C01D C019 H01S 108.9 . . ? C01D C019 H01T 108.9 . . ? H01U C01A H01V 107.9 . . ? C01H C01A H01U 109.2 . . ? C01H C01A H01V 109.2 . . ? C01H C01A C01N 112.1(4) . . ? C01N C01A H01U 109.2 . . ? C01N C01A H01V 109.2 . . ? C00Z C01B C016 113.9(3) . . ? C00Z C01B H01W 108.8 . . ? C00Z C01B H01X 108.8 . . ? C016 C01B H01W 108.8 . . ? C016 C01B H01X 108.8 . . ? H01W C01B H01X 107.7 . . ? C014 C01C H01Y 109.0 . . ? C014 C01C HR 109.0 . . ? H01Y C01C HR 107.8 . . ? C01F C01C C014 112.9(4) . . ? C01F C01C H01Y 109.0 . . ? C01F C01C HR 109.0 . . ? C019 C01D H01Z 108.9 . . ? C019 C01D HS 108.9 . . ? C019 C01D C01K 113.5(4) . . ? H01Z C01D HS 107.7 . . ? C01K C01D H01Z 108.9 . . ? C01K C01D HS 108.9 . . ? C00V C01E C010 114.4(3) . . ? C00V C01E H01 108.7 . . ? C00V C01E HT 108.7 . . ? C010 C01E H01 108.7 . . ? C010 C01E HT 108.7 . . ? H01 C01E HT 107.6 . . ? C01C C01F H16 108.8 . . ? C01C C01F HU 108.8 . . ? C01C C01F C01L 114.0(4) . . ? H16 C01F HU 107.7 . . ? C01L C01F H16 108.8 . . ? C01L C01F HU 108.8 . . ? H17 C01G HV 107.8 . . ? C01J C01G H17 109.1 . . ? C01J C01G HV 109.1 . . ? C01J C01G C01P 112.6(4) . . ? C01P C01G H17 109.1 . . ? C01P C01G HV 109.1 . . ? C010 C01H C01A 114.0(4) . . ? C010 C01H H18 108.8 . . ? C010 C01H HW 108.8 . . ? C01A C01H H18 108.8 . . ? C01A C01H HW 108.8 . . ? H18 C01H HW 107.7 . . ? C00R C01I C00X 113.5(3) . . ? C00R C01I H19 108.9 . . ? C00R C01I HX 108.9 . . ? C00X C01I H19 108.9 . . ? C00X C01I HX 108.9 . . ? H19 C01I HX 107.7 . . ? C00X C01J C01G 112.9(4) . . ? C00X C01J H20 109.0 . . ? C00X C01J HY 109.0 . . ? C01G C01J H20 109.0 . . ? C01G C01J HY 109.0 . . ? H20 C01J HY 107.8 . . ? C01D C01K H21 109.0 . . ? C01D C01K HZ 109.0 . . ? C01D C01K C01O 113.1(4) . . ? H21 C01K HZ 107.8 . . ? C01O C01K H21 109.0 . . ? C01O C01K HZ 109.0 . . ? C01F C01L H22 109.2 . . ? C01F C01L H27 109.2 . . ? C01F C01L C01M 112.1(4) . . ? H22 C01L H27 107.9 . . ? C01M C01L H22 109.2 . . ? C01M C01L H27 109.2 . . ? C01L C01M H23 109.5 . . ? C01L C01M H28 109.5 . . ? C01L C01M H29 109.5 . . ? H23 C01M H28 109.5 . . ? H23 C01M H29 109.5 . . ? H28 C01M H29 109.5 . . ? C01A C01N H24 109.5 . . ? C01A C01N H30 109.5 . . ? C01A C01N H31 109.5 . . ? H24 C01N H30 109.5 . . ? H24 C01N H31 109.5 . . ? H30 C01N H31 109.5 . . ? C01K C01O H25 109.5 . . ? C01K C01O H32 109.5 . . ? C01K C01O H33 109.5 . . ? H25 C01O H32 109.5 . . ? H25 C01O H33 109.5 . . ? H32 C01O H33 109.5 . . ? C01G C01P H26 109.5 . . ? C01G C01P H34 109.5 . . ? C01G C01P H35 109.5 . . ? H26 C01P H34 109.5 . . ? H26 C01P H35 109.5 . . ? H34 C01P H35 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 Sn01 S002 2.3857(9) . ? Sn01 S003 2.4056(9) . ? Sn01 S004 2.3955(9) . ? Sn01 S005 2.3891(10) . ? S002 C006 1.836(4) . ? S003 C007 1.835(4) . ? S004 C00D 1.832(4) . ? S005 C00M 1.833(4) . ? C006 H00A 0.9900 . ? C006 H00B 0.9900 . ? C006 C008 1.521(5) . ? C007 H00C 0.9900 . ? C007 H00D 0.9900 . ? C007 C00G 1.508(5) . ? C008 H00E 0.9900 . ? C008 H00F 0.9900 . ? C008 C009 1.525(5) . ? C009 H00G 0.9900 . ? C009 H00H 0.9900 . ? C009 C00I 1.523(5) . ? C00A H00I 0.9900 . ? C00A H00J 0.9900 . ? C00A C00D 1.519(5) . ? C00A C00P 1.525(5) . ? C00B H00K 0.9900 . ? C00B H00L 0.9900 . ? C00B C00G 1.526(5) . ? C00B C00T 1.534(5) . ? C00C H00M 0.9900 . ? C00C H00N 0.9900 . ? C00C C00L 1.519(5) . ? C00C C00N 1.521(5) . ? C00D H00O 0.9900 . ? C00D H00P 0.9900 . ? C00E H00Q 0.9900 . ? C00E H00R 0.9900 . ? C00E C00I 1.525(5) . ? C00E C00S 1.529(5) . ? C00F H00S 0.9900 . ? C00F H00T 0.9900 . ? C00F C011 1.526(5) . ? C00F C012 1.513(5) . ? C00G H00U 0.9900 . ? C00G H00V 0.9900 . ? C00H H00W 0.9900 . ? C00H H00X 0.9900 . ? C00H C00M 1.524(5) . ? C00H C00N 1.529(5) . ? C00I H00Y 0.9900 . ? C00I H 0.9900 . ? C00J H00Z 0.9900 . ? C00J HA 0.9900 . ? C00J C00P 1.521(5) . ? C00J C00Q 1.524(5) . ? C00K H00 0.9900 . ? C00K HB 0.9900 . ? C00K C00T 1.525(5) . ? C00K C013 1.532(5) . ? C00L H1 0.9900 . ? C00L HC 0.9900 . ? C00L C011 1.521(5) . ? C00M H2 0.9900 . ? C00M HD 0.9900 . ? C00N H3 0.9900 . ? C00N HE 0.9900 . ? C00O H4 0.9900 . ? C00O HF 0.9900 . ? C00O C00Q 1.519(5) . ? C00O C00W 1.522(5) . ? C00P H5 0.9900 . ? C00P HG 0.9900 . ? C00Q H6 0.9900 . ? C00Q HH 0.9900 . ? C00R H7 0.9900 . ? C00R HI 0.9900 . ? C00R C012 1.530(5) . ? C00R C01I 1.517(5) . ? C00S H8 0.9900 . ? C00S HJ 0.9900 . ? C00S C00Y 1.529(5) . ? C00T H9 0.9900 . ? C00T HK 0.9900 . ? C00U H10 0.9900 . ? C00U HL 0.9900 . ? C00U C00V 1.524(5) . ? C00U C00W 1.521(5) . ? C00V H11 0.9900 . ? C00V HM 0.9900 . ? C00V C01E 1.520(5) . ? C00W H12 0.9900 . ? C00W HN 0.9900 . ? C00X H13 0.9900 . ? C00X HO 0.9900 . ? C00X C01I 1.531(5) . ? C00X C01J 1.522(6) . ? C00Y H14 0.9900 . ? C00Y HP 0.9900 . ? C00Y C017 1.529(5) . ? C00Z H15 0.9900 . ? C00Z HQ 0.9900 . ? C00Z C014 1.524(5) . ? C00Z C01B 1.525(5) . ? C010 H01A 0.9900 . ? C010 H01B 0.9900 . ? C010 C01E 1.526(5) . ? C010 C01H 1.519(5) . ? C011 H01C 0.9900 . ? C011 H01D 0.9900 . ? C012 H01E 0.9900 . ? C012 H01F 0.9900 . ? C013 H01G 0.9900 . ? C013 H01H 0.9900 . ? C013 C016 1.523(5) . ? C014 H01I 0.9900 . ? C014 H01J 0.9900 . ? C014 C01C 1.526(5) . ? C015 H01K 0.9900 . ? C015 H01L 0.9900 . ? C015 C017 1.524(5) . ? C015 C018 1.530(5) . ? C016 H01M 0.9900 . ? C016 H01N 0.9900 . ? C016 C01B 1.531(5) . ? C017 H01O 0.9900 . ? C017 H01P 0.9900 . ? C018 H01Q 0.9900 . ? C018 H01R 0.9900 . ? C018 C019 1.524(5) . ? C019 H01S 0.9900 . ? C019 H01T 0.9900 . ? C019 C01D 1.519(5) . ? C01A H01U 0.9900 . ? C01A H01V 0.9900 . ? C01A C01H 1.528(5) . ? C01A C01N 1.535(6) . ? C01B H01W 0.9900 . ? C01B H01X 0.9900 . ? C01C H01Y 0.9900 . ? C01C HR 0.9900 . ? C01C C01F 1.516(5) . ? C01D H01Z 0.9900 . ? C01D HS 0.9900 . ? C01D C01K 1.523(6) . ? C01E H01 0.9900 . ? C01E HT 0.9900 . ? C01F H16 0.9900 . ? C01F HU 0.9900 . ? C01F C01L 1.525(6) . ? C01G H17 0.9900 . ? C01G HV 0.9900 . ? C01G C01J 1.525(6) . ? C01G C01P 1.537(6) . ? C01H H18 0.9900 . ? C01H HW 0.9900 . ? C01I H19 0.9900 . ? C01I HX 0.9900 . ? C01J H20 0.9900 . ? C01J HY 0.9900 . ? C01K H21 0.9900 . ? C01K HZ 0.9900 . ? C01K C01O 1.525(6) . ? C01L H22 0.9900 . ? C01L H27 0.9900 . ? C01L C01M 1.541(6) . ? C01M H23 0.9800 . ? C01M H28 0.9800 . ? C01M H29 0.9800 . ? C01N H24 0.9800 . ? C01N H30 0.9800 . ? C01N H31 0.9800 . ? C01O H25 0.9800 . ? C01O H32 0.9800 . ? C01O H33 0.9800 . ? C01P H26 0.9800 . ? C01P H34 0.9800 . ? C01P H35 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 Sn01 S002 C006 C008 -89.4(3) . . . . ? Sn01 S003 C007 C00G -152.6(3) . . . . ? Sn01 S004 C00D C00A -162.0(3) . . . . ? Sn01 S005 C00M C00H -84.5(3) . . . . ? S002 C006 C008 C009 -61.8(4) . . . . ? S003 C007 C00G C00B 179.1(3) . . . . ? C006 C008 C009 C00I -175.5(3) . . . . ? C008 C009 C00I C00E 179.8(4) . . . . ? C00C C00L C011 C00F 178.9(4) . . . . ? C00D C00A C00P C00J -176.1(4) . . . . ? C00E C00S C00Y C017 -178.1(4) . . . . ? C00G C00B C00T C00K 179.6(4) . . . . ? C00I C00E C00S C00Y 179.1(4) . . . . ? C00K C013 C016 C01B -178.6(4) . . . . ? C00L C00C C00N C00H 177.3(4) . . . . ? C00M C00H C00N C00C -179.7(3) . . . . ? C00N C00C C00L C011 -179.0(4) . . . . ? C00N C00H C00M S005 -64.4(4) . . . . ? C00P C00A C00D S004 176.2(3) . . . . ? C00P C00J C00Q C00O -178.8(4) . . . . ? C00Q C00J C00P C00A 177.2(4) . . . . ? C00Q C00O C00W C00U -179.4(4) . . . . ? C00S C00E C00I C009 -177.5(4) . . . . ? C00S C00Y C017 C015 -179.9(4) . . . . ? C00T C00B C00G C007 -177.9(3) . . . . ? C00T C00K C013 C016 -179.9(4) . . . . ? C00U C00V C01E C010 179.7(4) . . . . ? C00V C00U C00W C00O 179.6(4) . . . . ? C00W C00O C00Q C00J 178.4(4) . . . . ? C00W C00U C00V C01E -179.5(4) . . . . ? C00Z C014 C01C C01F -179.1(4) . . . . ? C011 C00F C012 C00R 178.9(4) . . . . ? C012 C00F C011 C00L -178.7(4) . . . . ? C012 C00R C01I C00X 179.7(4) . . . . ? C013 C00K C00T C00B -178.9(4) . . . . ? C013 C016 C01B C00Z -180.0(4) . . . . ? C014 C00Z C01B C016 -179.0(4) . . . . ? C014 C01C C01F C01L -179.4(4) . . . . ? C015 C018 C019 C01D -178.3(4) . . . . ? C017 C015 C018 C019 179.9(4) . . . . ? C018 C015 C017 C00Y -179.2(4) . . . . ? C018 C019 C01D C01K 179.4(4) . . . . ? C019 C01D C01K C01O -178.6(4) . . . . ? C01B C00Z C014 C01C -179.7(4) . . . . ? C01C C01F C01L C01M -178.2(4) . . . . ? C01E C010 C01H C01A 179.7(4) . . . . ? C01H C010 C01E C00V -179.2(4) . . . . ? C01I C00R C012 C00F -179.5(4) . . . . ? C01I C00X C01J C01G -178.6(4) . . . . ? C01J C00X C01I C00R -179.6(4) . . . . ? C01N C01A C01H C010 179.5(4) . . . . ? C01P C01G C01J C00X 179.8(4) . . . . ?