# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'P Power' 'James C. Fettinger' 'Yang Peng' 'Xinping Wang' _publ_contact_author_name 'Philip Power' _publ_contact_author_email PPPOWER@UCDAVIS.EDU _publ_section_title ; Reversible Complexation of Isocyanides by the Distannyne Ar?SnSnAr? (Ar? = C6H3-2, 6 (C6H3-2, 6-iPr2)2) ; # Attachment 'py67fmi.cif' data_py67fmi _database_code_depnum_ccdc_archive 'CCDC 748927' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C80 H96 N2 Sn2, 2(C7 H8)' _chemical_formula_sum 'C94 H112 N2 Sn2' _chemical_formula_weight 1507.28 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M Cc _symmetry_space_group_name_HALL 'C -2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 14.1189(9) _cell_length_b 22.0924(13) _cell_length_c 25.6881(16) _cell_angle_alpha 90.00 _cell_angle_beta 91.1690(10) _cell_angle_gamma 90.00 _cell_volume 8011.0(9) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 9638 _cell_measurement_theta_min 2.31 _cell_measurement_theta_max 27.50 _exptl_crystal_description block _exptl_crystal_colour dark_red _exptl_crystal_size_max 0.174 _exptl_crystal_size_mid 0.165 _exptl_crystal_size_min 0.152 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.250 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3160 _exptl_absorpt_coefficient_mu 0.670 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8924 _exptl_absorpt_correction_T_max 0.9051 _exptl_absorpt_process_details 'TWINABS V2008/3 (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 33879 _diffrn_reflns_av_R_equivalents 0.0280 _diffrn_reflns_av_sigmaI/netI 0.0431 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 27.50 _reflns_number_total 18257 _reflns_number_gt 16462 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+2.1210P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment Constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.045(11) _refine_ls_number_reflns 18257 _refine_ls_number_parameters 842 _refine_ls_number_restraints 14 _refine_ls_R_factor_all 0.0400 _refine_ls_R_factor_gt 0.0312 _refine_ls_wR_factor_ref 0.0740 _refine_ls_wR_factor_gt 0.0705 _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_restrained_S_all 1.031 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sn1 Sn 0.686358(11) 0.393562(8) 0.500456(7) 0.01833(5) Uani 1 1 d . . . Sn2 Sn 0.882012(11) 0.442755(8) 0.528464(8) 0.01942(5) Uani 1 1 d . . . C1 C 0.58665(19) 0.47236(12) 0.49314(10) 0.0162(5) Uani 1 1 d . . . C2 C 0.5856(2) 0.52001(14) 0.45658(11) 0.0207(6) Uani 1 1 d . . . C3 C 0.5170(2) 0.56596(14) 0.45962(12) 0.0242(7) Uani 1 1 d . . . H3 H 0.5187 0.5988 0.4358 0.029 Uiso 1 1 calc R . . C4 C 0.4475(2) 0.56422(15) 0.49637(12) 0.0282(7) Uani 1 1 d . . . H4 H 0.4024 0.5960 0.4985 0.034 Uiso 1 1 calc R . . C5 C 0.4443(2) 0.51565(14) 0.53024(11) 0.0242(6) Uani 1 1 d . . . H5 H 0.3955 0.5136 0.5551 0.029 Uiso 1 1 calc R . . C6 C 0.51163(19) 0.46974(13) 0.52851(10) 0.0178(5) Uani 1 1 d . . . C7 C 0.6437(2) 0.52187(15) 0.40816(12) 0.0234(7) Uani 1 1 d . . . C8 C 0.7240(2) 0.55920(16) 0.40411(13) 0.0297(8) Uani 1 1 d . . . C9 C 0.7656(3) 0.5639(2) 0.35532(14) 0.0445(10) Uani 1 1 d . . . H9 H 0.8197 0.5890 0.3517 0.053 Uiso 1 1 calc R . . C10 C 0.7309(3) 0.5334(2) 0.31266(14) 0.0521(12) Uani 1 1 d . . . H10 H 0.7601 0.5381 0.2799 0.063 Uiso 1 1 calc R . . C11 C 0.6544(2) 0.4964(2) 0.31711(13) 0.0385(9) Uani 1 1 d . . . H11 H 0.6321 0.4744 0.2876 0.046 Uiso 1 1 calc R . . C12 C 0.6084(2) 0.49026(15) 0.36420(11) 0.0277(7) Uani 1 1 d . . . C13 C 0.7641(2) 0.59355(15) 0.45080(13) 0.0305(7) Uani 1 1 d . . . H13 H 0.7457 0.5710 0.4828 0.037 Uiso 1 1 calc R . . C14 C 0.8729(2) 0.59676(18) 0.45065(15) 0.0382(9) Uani 1 1 d . . . H14A H 0.8986 0.5565 0.4435 0.057 Uiso 1 1 calc R . . H14B H 0.8964 0.6108 0.4847 0.057 Uiso 1 1 calc R . . H14C H 0.8929 0.6251 0.4236 0.057 Uiso 1 1 calc R . . C15 C 0.7222(3) 0.65761(18) 0.45460(17) 0.0475(10) Uani 1 1 d . . . H15A H 0.7335 0.6796 0.4222 0.071 Uiso 1 1 calc R . . H15B H 0.7525 0.6792 0.4838 0.071 Uiso 1 1 calc R . . H15C H 0.6539 0.6549 0.4602 0.071 Uiso 1 1 calc R . . C16 C 0.5182(3) 0.45162(16) 0.36608(12) 0.0349(8) Uani 1 1 d . . . H16 H 0.4972 0.4516 0.4030 0.042 Uiso 1 1 calc R . . C17 C 0.5327(3) 0.38648(18) 0.35075(17) 0.0505(10) Uani 1 1 d . . . H17A H 0.5623 0.3848 0.3166 0.076 Uiso 1 1 calc R . . H17B H 0.4713 0.3658 0.3489 0.076 Uiso 1 1 calc R . . H17C H 0.5738 0.3665 0.3767 0.076 Uiso 1 1 calc R . . C18 C 0.4381(3) 0.4798(2) 0.33337(18) 0.0526(11) Uani 1 1 d . . . H18A H 0.4250 0.5207 0.3462 0.079 Uiso 1 1 calc R . . H18B H 0.3809 0.4549 0.3361 0.079 Uiso 1 1 calc R . . H18C H 0.4568 0.4819 0.2969 0.079 Uiso 1 1 calc R . . C19 C 0.49011(19) 0.41557(13) 0.56275(11) 0.0189(5) Uani 1 1 d . . . C20 C 0.44125(19) 0.36545(14) 0.54019(11) 0.0217(6) Uani 1 1 d . . . C21 C 0.4049(2) 0.32173(15) 0.57326(13) 0.0268(6) Uani 1 1 d . . . H21 H 0.3712 0.2884 0.5587 0.032 Uiso 1 1 calc R . . C22 C 0.4164(2) 0.32536(15) 0.62674(13) 0.0296(7) Uani 1 1 d . . . H22 H 0.3899 0.2952 0.6484 0.035 Uiso 1 1 calc R . . C23 C 0.4666(2) 0.37300(16) 0.64837(12) 0.0281(7) Uani 1 1 d . . . H23 H 0.4762 0.3748 0.6850 0.034 Uiso 1 1 calc R . . C24 C 0.5034(2) 0.41872(15) 0.61710(11) 0.0232(6) Uani 1 1 d . . . C25 C 0.4255(2) 0.36004(16) 0.48197(12) 0.0272(7) Uani 1 1 d . . . H25 H 0.4757 0.3846 0.4649 0.033 Uiso 1 1 calc R . . C26 C 0.4354(4) 0.29503(19) 0.46274(15) 0.0540(12) Uani 1 1 d . . . H26A H 0.4945 0.2776 0.4767 0.081 Uiso 1 1 calc R . . H26B H 0.4364 0.2947 0.4246 0.081 Uiso 1 1 calc R . . H26C H 0.3816 0.2710 0.4746 0.081 Uiso 1 1 calc R . . C27 C 0.3292(3) 0.3868(2) 0.46513(14) 0.0491(11) Uani 1 1 d . . . H27A H 0.2784 0.3647 0.4823 0.074 Uiso 1 1 calc R . . H27B H 0.3211 0.3832 0.4273 0.074 Uiso 1 1 calc R . . H27C H 0.3268 0.4296 0.4751 0.074 Uiso 1 1 calc R . . C28 C 0.5543(2) 0.47151(15) 0.64317(11) 0.0262(6) Uani 1 1 d . . . H28 H 0.5845 0.4959 0.6152 0.031 Uiso 1 1 calc R . . C29 C 0.6329(3) 0.45142(16) 0.68140(13) 0.0319(8) Uani 1 1 d . . . H29A H 0.6052 0.4278 0.7096 0.048 Uiso 1 1 calc R . . H29B H 0.6648 0.4872 0.6960 0.048 Uiso 1 1 calc R . . H29C H 0.6788 0.4264 0.6631 0.048 Uiso 1 1 calc R . . C30 C 0.4836(3) 0.51300(18) 0.67093(14) 0.0414(9) Uani 1 1 d . . . H30A H 0.4375 0.5291 0.6454 0.062 Uiso 1 1 calc R . . H30B H 0.5179 0.5466 0.6876 0.062 Uiso 1 1 calc R . . H30C H 0.4503 0.4897 0.6974 0.062 Uiso 1 1 calc R . . C31 C 0.89985(18) 0.43396(12) 0.61473(11) 0.0176(5) Uani 1 1 d . . . C32 C 0.90712(19) 0.38138(13) 0.64570(11) 0.0199(6) Uani 1 1 d . . . C33 C 0.9209(2) 0.38608(14) 0.69983(12) 0.0233(6) Uani 1 1 d . . . H33 H 0.9247 0.3503 0.7202 0.028 Uiso 1 1 calc R . . C34 C 0.9290(2) 0.44162(15) 0.72401(12) 0.0260(7) Uani 1 1 d . . . H34 H 0.9361 0.4442 0.7608 0.031 Uiso 1 1 calc R . . C35 C 0.9267(2) 0.49359(14) 0.69392(12) 0.0251(6) Uani 1 1 d . . . H35 H 0.9340 0.5320 0.7101 0.030 Uiso 1 1 calc R . . C36 C 0.91359(19) 0.49018(14) 0.63974(11) 0.0198(6) Uani 1 1 d . . . C37 C 0.9161(2) 0.31841(13) 0.62405(12) 0.0210(6) Uani 1 1 d . . . C38 C 0.8376(2) 0.27979(14) 0.61714(12) 0.0226(6) Uani 1 1 d . . . C39 C 0.8531(2) 0.22110(15) 0.59933(13) 0.0323(7) Uani 1 1 d . . . H39 H 0.8008 0.1943 0.5954 0.039 Uiso 1 1 calc R . . C40 C 0.9425(3) 0.20101(16) 0.58730(15) 0.0393(9) Uani 1 1 d . . . H40 H 0.9513 0.1611 0.5744 0.047 Uiso 1 1 calc R . . C41 C 1.0188(3) 0.23912(17) 0.59404(16) 0.0425(9) Uani 1 1 d . . . H41 H 1.0803 0.2252 0.5856 0.051 Uiso 1 1 calc R . . C42 C 1.0078(2) 0.29743(15) 0.61294(14) 0.0305(7) Uani 1 1 d . . . C43 C 0.7380(2) 0.30086(14) 0.63063(12) 0.0243(6) Uani 1 1 d . . . H43 H 0.7326 0.3446 0.6210 0.029 Uiso 1 1 calc R . . C44 C 0.6597(2) 0.26643(16) 0.60061(14) 0.0320(7) Uani 1 1 d . . . H44A H 0.6740 0.2661 0.5634 0.048 Uiso 1 1 calc R . . H44B H 0.5987 0.2865 0.6058 0.048 Uiso 1 1 calc R . . H44C H 0.6566 0.2247 0.6135 0.048 Uiso 1 1 calc R . . C45 C 0.7203(2) 0.29560(17) 0.68904(13) 0.0325(8) Uani 1 1 d . . . H45A H 0.7314 0.2538 0.7003 0.049 Uiso 1 1 calc R . . H45B H 0.6547 0.3070 0.6960 0.049 Uiso 1 1 calc R . . H45C H 0.7636 0.3227 0.7082 0.049 Uiso 1 1 calc R . . C46 C 1.0962(2) 0.33603(16) 0.62258(15) 0.0349(8) Uani 1 1 d . . . H46 H 1.0752 0.3760 0.6365 0.042 Uiso 1 1 calc R . . C47 C 1.1491(3) 0.3477(2) 0.57328(17) 0.0459(10) Uani 1 1 d . . . H47A H 1.1687 0.3091 0.5581 0.069 Uiso 1 1 calc R . . H47B H 1.2053 0.3724 0.5812 0.069 Uiso 1 1 calc R . . H47C H 1.1078 0.3693 0.5484 0.069 Uiso 1 1 calc R . . C48 C 1.1624(3) 0.30673(19) 0.66407(17) 0.0481(10) Uani 1 1 d . . . H48A H 1.1281 0.3017 0.6966 0.072 Uiso 1 1 calc R . . H48B H 1.2176 0.3328 0.6703 0.072 Uiso 1 1 calc R . . H48C H 1.1834 0.2671 0.6517 0.072 Uiso 1 1 calc R . . C49 C 0.9278(2) 0.54914(13) 0.61138(12) 0.0217(6) Uani 1 1 d . . . C50 C 1.0184(2) 0.56279(14) 0.59211(12) 0.0250(6) Uani 1 1 d . . . C51 C 1.0358(2) 0.61989(16) 0.57303(14) 0.0301(7) Uani 1 1 d . . . H51 H 1.0968 0.6291 0.5603 0.036 Uiso 1 1 calc R . . C52 C 0.9669(2) 0.66397(15) 0.57202(14) 0.0337(8) Uani 1 1 d . . . H52 H 0.9806 0.7032 0.5591 0.040 Uiso 1 1 calc R . . C53 C 0.8777(2) 0.65073(14) 0.59001(14) 0.0321(7) Uani 1 1 d . . . H53 H 0.8301 0.6812 0.5890 0.038 Uiso 1 1 calc R . . C54 C 0.8559(2) 0.59356(15) 0.60961(13) 0.0251(7) Uani 1 1 d . . . C55 C 1.1002(2) 0.51766(16) 0.59542(14) 0.0329(7) Uani 1 1 d . . . H55 H 1.0725 0.4767 0.6018 0.039 Uiso 1 1 calc R . . C56 C 1.1549(3) 0.5143(2) 0.54528(17) 0.0510(11) Uani 1 1 d . . . H56A H 1.1108 0.5074 0.5159 0.077 Uiso 1 1 calc R . . H56B H 1.2005 0.4809 0.5475 0.077 Uiso 1 1 calc R . . H56C H 1.1889 0.5524 0.5400 0.077 Uiso 1 1 calc R . . C57 C 1.1661(3) 0.5324(2) 0.6413(2) 0.0584(12) Uani 1 1 d . . . H57A H 1.1963 0.5717 0.6356 0.088 Uiso 1 1 calc R . . H57B H 1.2148 0.5010 0.6447 0.088 Uiso 1 1 calc R . . H57C H 1.1295 0.5340 0.6733 0.088 Uiso 1 1 calc R . . C58 C 0.7572(2) 0.58134(14) 0.62994(12) 0.0253(6) Uani 1 1 d . . . H58 H 0.7511 0.5367 0.6357 0.030 Uiso 1 1 calc R . . C59 C 0.6786(2) 0.60056(15) 0.59170(15) 0.0321(7) Uani 1 1 d . . . H59A H 0.6882 0.6429 0.5816 0.048 Uiso 1 1 calc R . . H59B H 0.6171 0.5964 0.6083 0.048 Uiso 1 1 calc R . . H59C H 0.6802 0.5748 0.5607 0.048 Uiso 1 1 calc R . . C60 C 0.7453(3) 0.61266(17) 0.68236(14) 0.0379(8) Uani 1 1 d . . . H60A H 0.7929 0.5972 0.7073 0.057 Uiso 1 1 calc R . . H60B H 0.6818 0.6045 0.6953 0.057 Uiso 1 1 calc R . . H60C H 0.7537 0.6564 0.6781 0.057 Uiso 1 1 calc R . . C61 C 0.7545(2) 0.39910(15) 0.42027(12) 0.0248(6) Uani 1 1 d . . . N61 N 0.79795(18) 0.38517(13) 0.38443(10) 0.0278(6) Uani 1 1 d . . . C62 C 0.8531(2) 0.36812(16) 0.34199(12) 0.0257(7) Uani 1 1 d . . . C63 C 0.8266(2) 0.31852(15) 0.31207(12) 0.0286(7) Uani 1 1 d . . . C64 C 0.8853(2) 0.30305(15) 0.27093(12) 0.0296(7) Uani 1 1 d . . . H64 H 0.8695 0.2688 0.2501 0.036 Uiso 1 1 calc R . . C65 C 0.9655(2) 0.33602(15) 0.25957(11) 0.0291(7) Uani 1 1 d . . . C66 C 0.9890(2) 0.38542(16) 0.29066(12) 0.0296(7) Uani 1 1 d . . . H66 H 1.0443 0.4080 0.2832 0.036 Uiso 1 1 calc R . . C67 C 0.9338(2) 0.40284(16) 0.33249(13) 0.0301(7) Uani 1 1 d . . . C68 C 0.7371(2) 0.28346(17) 0.32157(14) 0.0373(8) Uani 1 1 d . . . H68A H 0.7235 0.2841 0.3588 0.056 Uiso 1 1 calc R . . H68B H 0.7453 0.2415 0.3101 0.056 Uiso 1 1 calc R . . H68C H 0.6844 0.3020 0.3020 0.056 Uiso 1 1 calc R . . C69 C 1.0260(3) 0.31932(19) 0.21389(13) 0.0417(9) Uani 1 1 d . . . H69A H 1.0223 0.2756 0.2079 0.063 Uiso 1 1 calc R . . H69B H 1.0919 0.3308 0.2214 0.063 Uiso 1 1 calc R . . H69C H 1.0030 0.3408 0.1827 0.063 Uiso 1 1 calc R . . C70 C 0.9600(3) 0.45694(19) 0.36558(14) 0.0419(9) Uani 1 1 d . . . H70A H 0.9664 0.4445 0.4021 0.063 Uiso 1 1 calc R . . H70B H 0.9104 0.4878 0.3622 0.063 Uiso 1 1 calc R . . H70C H 1.0203 0.4737 0.3540 0.063 Uiso 1 1 calc R . . C71 C 0.9096(2) 0.34450(15) 0.50561(13) 0.0278(7) Uani 1 1 d . . . N71 N 0.92160(19) 0.30454(13) 0.47717(11) 0.0293(6) Uani 1 1 d . . . C72 C 0.9396(2) 0.26244(15) 0.43755(12) 0.0284(7) Uani 1 1 d . . . C73 C 0.8719(2) 0.21846(15) 0.42605(12) 0.0293(7) Uani 1 1 d . . . C74 C 0.8891(3) 0.18035(15) 0.38413(13) 0.0323(7) Uani 1 1 d . . . H74 H 0.8446 0.1495 0.3755 0.039 Uiso 1 1 calc R . . C75 C 0.9701(3) 0.18650(15) 0.35452(12) 0.0329(8) Uani 1 1 d . . . C76 C 1.0360(2) 0.23017(16) 0.36841(13) 0.0325(7) Uani 1 1 d . . . H76 H 1.0921 0.2335 0.3488 0.039 Uiso 1 1 calc R . . C77 C 1.0232(2) 0.26904(16) 0.40974(13) 0.0316(7) Uani 1 1 d . . . C78 C 0.7832(3) 0.21317(17) 0.45770(14) 0.0381(8) Uani 1 1 d . . . H78A H 0.7437 0.1802 0.4438 0.057 Uiso 1 1 calc R . . H78B H 0.7477 0.2513 0.4557 0.057 Uiso 1 1 calc R . . H78C H 0.8006 0.2046 0.4941 0.057 Uiso 1 1 calc R . . C79 C 0.9870(3) 0.14549(18) 0.30806(15) 0.0491(10) Uani 1 1 d . . . H79A H 1.0087 0.1698 0.2787 0.074 Uiso 1 1 calc R . . H79B H 0.9279 0.1248 0.2982 0.074 Uiso 1 1 calc R . . H79C H 1.0355 0.1154 0.3174 0.074 Uiso 1 1 calc R . . C80 C 1.0956(3) 0.3161(2) 0.42483(16) 0.0482(10) Uani 1 1 d . . . H80A H 1.0684 0.3565 0.4198 0.072 Uiso 1 1 calc R . . H80B H 1.1514 0.3117 0.4030 0.072 Uiso 1 1 calc R . . H80C H 1.1143 0.3108 0.4615 0.072 Uiso 1 1 calc R . . C81 C 0.4024(3) 0.6926(2) 0.75029(16) 0.0484(11) Uiso 0.65 1 d PGD A 1 C82 C 0.3754(3) 0.72771(16) 0.79235(15) 0.0358(12) Uiso 0.65 1 d PGD A 1 H82 H 0.4127 0.7615 0.8029 0.043 Uiso 0.65 1 calc PR A 1 C83 C 0.2937(3) 0.71341(19) 0.81900(15) 0.0545(16) Uiso 0.65 1 d PG A 1 H83 H 0.2752 0.7374 0.8477 0.065 Uiso 0.65 1 calc PR A 1 C84 C 0.2390(3) 0.6640(2) 0.80359(17) 0.0610(18) Uiso 0.65 1 d PG A 1 H84 H 0.1831 0.6542 0.8218 0.073 Uiso 0.65 1 calc PR A 1 C85 C 0.2660(3) 0.62888(17) 0.76153(17) 0.0485(15) Uiso 0.65 1 d PG A 1 H85 H 0.2287 0.5951 0.7510 0.058 Uiso 0.65 1 calc PR A 1 C86 C 0.3478(3) 0.64318(19) 0.73488(15) 0.0508(16) Uiso 0.65 1 d PGD A 1 H86 H 0.3662 0.6192 0.7061 0.061 Uiso 0.65 1 calc PR A 1 C87 C 0.4935(6) 0.7033(5) 0.7253(4) 0.089(2) Uiso 0.65 1 d PD A 1 H87A H 0.4828 0.7253 0.6926 0.133 Uiso 0.65 1 calc PR A 1 H87B H 0.5239 0.6644 0.7180 0.133 Uiso 0.65 1 calc PR A 1 H87C H 0.5347 0.7272 0.7485 0.133 Uiso 0.65 1 calc PR A 1 C81A C 0.3382(6) 0.6678(4) 0.7597(3) 0.072(4) Uiso 0.35 1 d PGD B 2 C82A C 0.4197(6) 0.6992(5) 0.7465(3) 0.0484(11) Uiso 0.35 1 d PGD B 2 H82A H 0.4553 0.6867 0.7175 0.058 Uiso 0.35 1 calc PR B 2 C83A C 0.4489(6) 0.7489(4) 0.7759(4) 0.110(6) Uiso 0.35 1 d PG B 2 H83A H 0.5046 0.7703 0.7669 0.133 Uiso 0.35 1 calc PR B 2 C84A C 0.3968(7) 0.7672(4) 0.8184(4) 0.066(4) Uiso 0.35 1 d PG B 2 H84A H 0.4167 0.8011 0.8385 0.080 Uiso 0.35 1 calc PR B 2 C85A C 0.3153(7) 0.7358(4) 0.8316(3) 0.100(6) Uiso 0.35 1 d PG B 2 H85A H 0.2797 0.7483 0.8606 0.119 Uiso 0.35 1 calc PR B 2 C86A C 0.2861(5) 0.6861(4) 0.8022(3) 0.040(2) Uiso 0.35 1 d PGD B 2 H86A H 0.2304 0.6646 0.8112 0.048 Uiso 0.35 1 calc PR B 2 C87A C 0.3069(13) 0.6171(7) 0.7276(7) 0.089(2) Uiso 0.35 1 d PD B 2 H87D H 0.2512 0.6291 0.7067 0.133 Uiso 0.35 1 calc PR B 2 H87E H 0.2906 0.5829 0.7500 0.133 Uiso 0.35 1 calc PR B 2 H87F H 0.3580 0.6051 0.7045 0.133 Uiso 0.35 1 calc PR B 2 C91 C 0.6796(3) 0.9282(2) 0.81502(13) 0.0572(17) Uiso 0.71 1 d PGD C 1 C92 C 0.7062(3) 0.96745(19) 0.85499(17) 0.0595(17) Uiso 0.71 1 d PGD C 1 H92 H 0.7459 1.0011 0.8480 0.071 Uiso 0.71 1 calc PR C 1 C93 C 0.6748(3) 0.9575(2) 0.90520(15) 0.0635(18) Uiso 0.71 1 d PG C 1 H93 H 0.6930 0.9843 0.9325 0.076 Uiso 0.71 1 calc PR C 1 C94 C 0.6168(4) 0.9083(2) 0.91544(14) 0.0640(18) Uiso 0.71 1 d PG C 1 H94 H 0.5953 0.9015 0.9498 0.077 Uiso 0.71 1 calc PR C 1 C95 C 0.5901(4) 0.8690(2) 0.87548(18) 0.065(2) Uiso 0.71 1 d PG C 1 H95 H 0.5505 0.8354 0.8825 0.078 Uiso 0.71 1 calc PR C 1 C96 C 0.6216(4) 0.8790(2) 0.82527(16) 0.0647(18) Uiso 0.71 1 d PGD C 1 H96 H 0.6034 0.8521 0.7980 0.078 Uiso 0.71 1 calc PR C 1 C97 C 0.7146(6) 0.9394(4) 0.7610(3) 0.080(2) Uiso 0.71 1 d PD C 1 H97A H 0.6607 0.9486 0.7377 0.120 Uiso 0.71 1 calc PR C 1 H97B H 0.7473 0.9032 0.7485 0.120 Uiso 0.71 1 calc PR C 1 H97C H 0.7586 0.9737 0.7616 0.120 Uiso 0.71 1 calc PR C 1 C91A C 0.6757(7) 0.9514(4) 0.8693(3) 0.053(4) Uiso 0.29 1 d PGD D 2 C92A C 0.6225(8) 0.9051(5) 0.8909(3) 0.058(4) Uiso 0.29 1 d PGD D 2 H92A H 0.6094 0.9055 0.9270 0.069 Uiso 0.29 1 calc PR D 2 C93A C 0.5884(7) 0.8583(4) 0.8596(4) 0.042(3) Uiso 0.29 1 d PG D 2 H93A H 0.5521 0.8267 0.8743 0.051 Uiso 0.29 1 calc PR D 2 C94A C 0.6076(8) 0.8578(4) 0.8067(4) 0.054(4) Uiso 0.29 1 d PG D 2 H94A H 0.5843 0.8258 0.7853 0.064 Uiso 0.29 1 calc PR D 2 C95A C 0.6607(8) 0.9040(4) 0.7851(3) 0.059(4) Uiso 0.29 1 d PG D 2 H95A H 0.6738 0.9036 0.7490 0.070 Uiso 0.29 1 calc PR D 2 C96A C 0.6948(7) 0.9508(4) 0.8165(3) 0.039(3) Uiso 0.29 1 d PGD D 2 H96A H 0.7312 0.9825 0.8017 0.047 Uiso 0.29 1 calc PR D 2 C97A C 0.7054(14) 1.0039(7) 0.9010(6) 0.080(2) Uiso 0.29 1 d PD D 2 H97D H 0.6676 1.0393 0.8908 0.120 Uiso 0.29 1 calc PR D 2 H97E H 0.7726 1.0123 0.8955 0.120 Uiso 0.29 1 calc PR D 2 H97F H 0.6957 0.9951 0.9379 0.120 Uiso 0.29 1 calc PR D 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 0.01807(9) 0.01896(9) 0.01796(9) 0.00039(8) 0.00038(6) 0.00101(8) Sn2 0.01953(9) 0.01964(10) 0.01904(9) -0.00155(8) -0.00069(7) 0.00030(8) C1 0.0180(13) 0.0159(14) 0.0144(12) -0.0019(10) -0.0039(10) -0.0006(10) C2 0.0201(14) 0.0255(16) 0.0162(13) 0.0016(12) -0.0046(11) -0.0030(12) C3 0.0320(17) 0.0204(16) 0.0202(15) 0.0028(12) -0.0033(12) 0.0024(13) C4 0.0330(17) 0.0237(17) 0.0278(16) -0.0025(13) -0.0034(13) 0.0111(13) C5 0.0230(14) 0.0290(17) 0.0207(14) -0.0020(12) 0.0026(11) 0.0060(12) C6 0.0193(13) 0.0183(14) 0.0156(13) -0.0023(11) -0.0024(10) -0.0015(11) C7 0.0240(15) 0.0251(18) 0.0211(15) 0.0040(12) -0.0032(12) -0.0003(13) C8 0.0260(17) 0.038(2) 0.0247(17) 0.0123(14) -0.0050(13) -0.0027(14) C9 0.0273(18) 0.076(3) 0.0297(18) 0.0186(18) -0.0034(15) -0.0147(18) C10 0.0307(19) 0.106(4) 0.0198(16) 0.014(2) 0.0025(14) -0.012(2) C11 0.0328(18) 0.065(3) 0.0178(15) -0.0007(16) -0.0023(13) 0.0013(17) C12 0.0335(17) 0.0322(18) 0.0173(14) 0.0050(13) -0.0026(12) 0.0001(14) C13 0.0286(17) 0.0321(19) 0.0306(17) 0.0060(14) -0.0046(13) -0.0082(14) C14 0.0325(19) 0.045(2) 0.0372(19) 0.0112(17) -0.0085(15) -0.0101(16) C15 0.046(2) 0.034(2) 0.061(3) 0.0090(19) -0.0108(19) -0.0018(17) C16 0.053(2) 0.0343(19) 0.0177(15) -0.0010(13) -0.0015(14) -0.0166(16) C17 0.047(2) 0.048(2) 0.056(3) -0.014(2) -0.012(2) -0.0083(19) C18 0.0308(19) 0.059(3) 0.068(3) 0.008(2) -0.0010(19) -0.0147(18) C19 0.0181(13) 0.0196(14) 0.0191(13) -0.0006(11) 0.0027(10) 0.0013(11) C20 0.0155(13) 0.0279(16) 0.0218(14) -0.0008(12) 0.0031(11) -0.0010(11) C21 0.0177(14) 0.0270(16) 0.0357(17) 0.0062(14) 0.0016(12) -0.0038(12) C22 0.0225(15) 0.0328(18) 0.0336(17) 0.0150(14) 0.0038(13) -0.0012(13) C23 0.0270(16) 0.0361(18) 0.0214(15) 0.0090(13) 0.0043(12) 0.0010(14) C24 0.0212(14) 0.0276(16) 0.0210(14) 0.0006(12) 0.0030(11) 0.0039(12) C25 0.0263(16) 0.0332(18) 0.0222(15) -0.0043(13) 0.0026(12) -0.0092(13) C26 0.089(3) 0.040(2) 0.032(2) -0.0106(17) 0.006(2) -0.026(2) C27 0.036(2) 0.084(3) 0.0270(18) 0.0001(19) -0.0103(15) -0.010(2) C28 0.0357(17) 0.0268(17) 0.0161(14) -0.0011(12) 0.0006(12) 0.0023(13) C29 0.0379(19) 0.036(2) 0.0216(16) 0.0000(14) -0.0048(14) 0.0005(15) C30 0.046(2) 0.044(2) 0.0338(19) -0.0142(17) -0.0006(16) 0.0102(17) C31 0.0120(12) 0.0167(14) 0.0241(14) -0.0017(11) 0.0008(10) 0.0004(10) C32 0.0114(12) 0.0221(15) 0.0263(14) 0.0008(12) 0.0017(11) 0.0030(10) C33 0.0203(14) 0.0242(16) 0.0254(15) 0.0044(12) -0.0012(11) 0.0026(12) C34 0.0228(15) 0.0349(18) 0.0204(14) -0.0037(13) 0.0001(12) 0.0035(13) C35 0.0235(14) 0.0248(16) 0.0269(15) -0.0064(13) -0.0009(12) 0.0014(12) C36 0.0129(12) 0.0219(15) 0.0247(14) -0.0021(12) -0.0015(11) -0.0006(11) C37 0.0222(14) 0.0169(15) 0.0237(14) 0.0023(12) -0.0042(11) 0.0031(11) C38 0.0240(15) 0.0190(15) 0.0247(15) 0.0044(12) -0.0035(12) 0.0005(12) C39 0.0365(18) 0.0197(16) 0.0402(19) 0.0011(14) -0.0108(15) -0.0009(14) C40 0.046(2) 0.0180(16) 0.053(2) -0.0062(15) -0.0113(18) 0.0097(15) C41 0.0323(18) 0.032(2) 0.062(2) -0.0124(18) -0.0108(17) 0.0146(15) C42 0.0245(15) 0.0241(17) 0.0428(19) -0.0037(14) -0.0043(14) 0.0070(13) C43 0.0240(15) 0.0223(15) 0.0263(15) 0.0042(12) -0.0018(12) -0.0037(12) C44 0.0275(16) 0.0299(18) 0.0383(18) 0.0041(15) -0.0057(14) -0.0071(14) C45 0.0266(16) 0.039(2) 0.0320(18) 0.0083(15) 0.0001(13) -0.0030(14) C46 0.0192(15) 0.0306(18) 0.055(2) -0.0096(16) -0.0016(14) 0.0072(13) C47 0.0274(18) 0.048(2) 0.062(3) -0.010(2) 0.0011(18) 0.0024(17) C48 0.0303(19) 0.046(2) 0.067(3) -0.011(2) -0.0138(18) 0.0043(17) C49 0.0224(14) 0.0174(15) 0.0253(15) -0.0049(12) -0.0028(11) -0.0009(11) C50 0.0231(15) 0.0236(16) 0.0283(16) -0.0056(13) -0.0027(12) -0.0025(12) C51 0.0258(17) 0.0284(18) 0.0360(19) -0.0048(15) -0.0010(14) -0.0095(14) C52 0.0351(18) 0.0225(17) 0.043(2) 0.0025(15) -0.0070(15) -0.0086(14) C53 0.0335(17) 0.0160(15) 0.046(2) -0.0015(14) -0.0100(15) -0.0024(13) C54 0.0263(16) 0.0201(16) 0.0288(17) -0.0046(13) -0.0037(13) -0.0017(12) C55 0.0252(16) 0.0264(17) 0.047(2) -0.0017(15) 0.0041(14) -0.0006(13) C56 0.034(2) 0.046(2) 0.074(3) -0.006(2) 0.025(2) -0.0006(18) C57 0.032(2) 0.063(3) 0.079(3) 0.008(2) -0.014(2) 0.007(2) C58 0.0224(14) 0.0182(15) 0.0353(17) -0.0057(13) -0.0014(12) 0.0024(12) C59 0.0259(16) 0.0258(18) 0.045(2) -0.0020(15) -0.0016(14) 0.0040(13) C60 0.0352(19) 0.037(2) 0.042(2) -0.0153(16) 0.0014(16) 0.0035(15) C61 0.0199(14) 0.0330(18) 0.0214(14) -0.0013(13) -0.0039(12) 0.0002(12) N61 0.0226(13) 0.0417(17) 0.0191(12) 0.0007(11) -0.0006(10) 0.0038(11) C62 0.0259(16) 0.0335(18) 0.0177(14) 0.0025(13) 0.0015(12) 0.0071(13) C63 0.0323(17) 0.0313(18) 0.0220(15) 0.0042(13) -0.0039(13) 0.0086(13) C64 0.0375(17) 0.0295(18) 0.0217(15) 0.0012(13) -0.0044(13) 0.0057(14) C65 0.0354(17) 0.0336(18) 0.0184(14) 0.0037(13) 0.0008(12) 0.0133(14) C66 0.0265(16) 0.0392(19) 0.0231(15) 0.0037(13) 0.0034(12) 0.0052(13) C67 0.0304(17) 0.038(2) 0.0218(16) -0.0008(14) 0.0018(13) 0.0043(14) C68 0.0370(19) 0.043(2) 0.0321(18) 0.0021(16) -0.0012(14) -0.0023(16) C69 0.047(2) 0.049(2) 0.0290(18) -0.0046(16) 0.0073(16) 0.0114(18) C70 0.040(2) 0.052(2) 0.0341(19) -0.0093(17) 0.0057(16) -0.0043(17) C71 0.0261(16) 0.0226(17) 0.0342(17) -0.0045(14) -0.0127(13) 0.0015(12) N71 0.0295(14) 0.0255(15) 0.0327(15) -0.0063(12) -0.0055(12) 0.0049(11) C72 0.0319(17) 0.0269(17) 0.0261(16) -0.0085(13) -0.0095(13) 0.0106(13) C73 0.0394(19) 0.0224(16) 0.0257(16) -0.0019(13) -0.0068(14) 0.0060(14) C74 0.049(2) 0.0202(16) 0.0275(16) -0.0023(13) -0.0094(15) 0.0038(14) C75 0.053(2) 0.0217(16) 0.0234(15) -0.0026(13) -0.0080(15) 0.0139(15) C76 0.0356(18) 0.0314(18) 0.0304(16) -0.0052(14) -0.0038(14) 0.0155(14) C77 0.0301(16) 0.0347(19) 0.0297(16) -0.0075(14) -0.0084(13) 0.0109(14) C78 0.045(2) 0.034(2) 0.0348(19) -0.0037(15) -0.0032(16) -0.0015(16) C79 0.081(3) 0.034(2) 0.0330(19) -0.0106(16) 0.0008(19) 0.010(2) C80 0.034(2) 0.058(3) 0.053(2) -0.023(2) -0.0023(17) -0.0007(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C1 2.244(3) . ? Sn1 C61 2.294(3) . ? Sn1 Sn2 3.0412(3) . ? Sn2 C31 2.234(3) . ? Sn2 C71 2.284(3) . ? C1 C2 1.411(4) . ? C1 C6 1.411(4) . ? C2 C3 1.407(4) . ? C2 C7 1.504(4) . ? C3 C4 1.376(5) . ? C3 H3 0.9500 . ? C4 C5 1.383(4) . ? C4 H4 0.9500 . ? C5 C6 1.391(4) . ? C5 H5 0.9500 . ? C6 C19 1.520(4) . ? C7 C8 1.407(5) . ? C7 C12 1.410(4) . ? C8 C9 1.399(5) . ? C8 C13 1.519(5) . ? C9 C10 1.369(6) . ? C9 H9 0.9500 . ? C10 C11 1.361(6) . ? C10 H10 0.9500 . ? C11 C12 1.391(5) . ? C11 H11 0.9500 . ? C12 C16 1.535(5) . ? C13 C15 1.538(5) . ? C13 C14 1.538(5) . ? C13 H13 1.0000 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C17 1.507(5) . ? C16 C18 1.528(5) . ? C16 H16 1.0000 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C24 1.406(4) . ? C19 C20 1.422(4) . ? C20 C21 1.391(4) . ? C20 C25 1.512(4) . ? C21 C22 1.382(5) . ? C21 H21 0.9500 . ? C22 C23 1.379(5) . ? C22 H22 0.9500 . ? C23 C24 1.397(4) . ? C23 H23 0.9500 . ? C24 C28 1.519(4) . ? C25 C26 1.526(5) . ? C25 C27 1.536(5) . ? C25 H25 1.0000 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C29 1.532(4) . ? C28 C30 1.541(5) . ? C28 H28 1.0000 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C36 1.410(4) . ? C31 C32 1.410(4) . ? C32 C33 1.404(4) . ? C32 C37 1.505(4) . ? C33 C34 1.379(4) . ? C33 H33 0.9500 . ? C34 C35 1.384(4) . ? C34 H34 0.9500 . ? C35 C36 1.402(4) . ? C35 H35 0.9500 . ? C36 C49 1.508(4) . ? C37 C38 1.407(4) . ? C37 C42 1.409(4) . ? C38 C39 1.394(4) . ? C38 C43 1.528(4) . ? C39 C40 1.379(5) . ? C39 H39 0.9500 . ? C40 C41 1.376(5) . ? C40 H40 0.9500 . ? C41 C42 1.386(5) . ? C41 H41 0.9500 . ? C42 C46 1.528(5) . ? C43 C45 1.531(4) . ? C43 C44 1.536(4) . ? C43 H43 1.0000 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 C47 1.506(5) . ? C46 C48 1.545(5) . ? C46 H46 1.0000 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 C54 1.412(4) . ? C49 C50 1.413(4) . ? C50 C51 1.377(5) . ? C50 C55 1.527(4) . ? C51 C52 1.377(5) . ? C51 H51 0.9500 . ? C52 C53 1.382(5) . ? C52 H52 0.9500 . ? C53 C54 1.396(5) . ? C53 H53 0.9500 . ? C54 C58 1.523(4) . ? C55 C56 1.517(5) . ? C55 C57 1.523(6) . ? C55 H55 1.0000 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 C60 1.526(5) . ? C58 C59 1.526(4) . ? C58 H58 1.0000 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 N61 1.158(4) . ? N61 C62 1.404(4) . ? C62 C63 1.386(5) . ? C62 C67 1.399(5) . ? C63 C64 1.399(5) . ? C63 C68 1.506(5) . ? C64 C65 1.383(5) . ? C64 H64 0.9500 . ? C65 C66 1.388(5) . ? C65 C69 1.511(4) . ? C66 C67 1.394(5) . ? C66 H66 0.9500 . ? C67 C70 1.508(5) . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 N71 1.160(4) . ? N71 C72 1.406(4) . ? C72 C73 1.391(5) . ? C72 C77 1.400(5) . ? C73 C74 1.392(5) . ? C73 C78 1.511(5) . ? C74 C75 1.393(5) . ? C74 H74 0.9500 . ? C75 C76 1.382(5) . ? C75 C79 1.521(5) . ? C76 C77 1.380(5) . ? C76 H76 0.9500 . ? C77 C80 1.504(5) . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? C81 C82 1.3900 . ? C81 C86 1.3900 . ? C81 C87 1.469(8) . ? C82 C83 1.3900 . ? C82 H82 0.9500 . ? C83 C84 1.3900 . ? C83 H83 0.9500 . ? C84 C85 1.3900 . ? C84 H84 0.9500 . ? C85 C86 1.3900 . ? C85 H85 0.9500 . ? C86 H86 0.9500 . ? C87 H87A 0.9800 . ? C87 H87B 0.9800 . ? C87 H87C 0.9800 . ? C81A C82A 1.3900 . ? C81A C86A 1.3900 . ? C81A C87A 1.454(12) . ? C82A C83A 1.3900 . ? C82A H82A 0.9500 . ? C83A C84A 1.3900 . ? C83A H83A 0.9500 . ? C84A C85A 1.3900 . ? C84A H84A 0.9500 . ? C85A C86A 1.3900 . ? C85A H85A 0.9500 . ? C86A H86A 0.9500 . ? C87A H87D 0.9800 . ? C87A H87E 0.9800 . ? C87A H87F 0.9800 . ? C91 C92 1.3900 . ? C91 C96 1.3900 . ? C91 C97 1.503(8) . ? C92 C93 1.3900 . ? C92 H92 0.9500 . ? C93 C94 1.3900 . ? C93 H93 0.9500 . ? C94 C95 1.3900 . ? C94 H94 0.9500 . ? C95 C96 1.3900 . ? C95 H95 0.9500 . ? C96 H96 0.9500 . ? C97 H97A 0.9800 . ? C97 H97B 0.9800 . ? C97 H97C 0.9800 . ? C91A C92A 1.3900 . ? C91A C96A 1.3900 . ? C91A C97A 1.474(13) . ? C92A C93A 1.3900 . ? C92A H92A 0.9500 . ? C93A C94A 1.3900 . ? C93A H93A 0.9500 . ? C94A C95A 1.3900 . ? C94A H94A 0.9500 . ? C95A C96A 1.3900 . ? C95A H95A 0.9500 . ? C96A H96A 0.9500 . ? C97A H97D 0.9800 . ? C97A H97E 0.9800 . ? C97A H97F 0.9800 . ? 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 C1 Sn1 C61 99.04(10) . . ? C1 Sn1 Sn2 107.93(7) . . ? C61 Sn1 Sn2 78.34(7) . . ? C31 Sn2 C71 98.97(11) . . ? C31 Sn2 Sn1 106.68(7) . . ? C71 Sn2 Sn1 76.03(8) . . ? C2 C1 C6 117.5(3) . . ? C2 C1 Sn1 129.2(2) . . ? C6 C1 Sn1 113.09(19) . . ? C3 C2 C1 120.0(3) . . ? C3 C2 C7 114.4(3) . . ? C1 C2 C7 124.9(3) . . ? C4 C3 C2 121.3(3) . . ? C4 C3 H3 119.4 . . ? C2 C3 H3 119.4 . . ? C3 C4 C5 119.1(3) . . ? C3 C4 H4 120.5 . . ? C5 C4 H4 120.5 . . ? C4 C5 C6 121.0(3) . . ? C4 C5 H5 119.5 . . ? C6 C5 H5 119.5 . . ? C5 C6 C1 120.9(3) . . ? C5 C6 C19 114.3(2) . . ? C1 C6 C19 124.5(2) . . ? C8 C7 C12 120.2(3) . . ? C8 C7 C2 122.0(3) . . ? C12 C7 C2 117.3(3) . . ? C9 C8 C7 117.6(3) . . ? C9 C8 C13 120.9(3) . . ? C7 C8 C13 121.5(3) . . ? C10 C9 C8 122.1(3) . . ? C10 C9 H9 119.0 . . ? C8 C9 H9 119.0 . . ? C11 C10 C9 120.0(3) . . ? C11 C10 H10 120.0 . . ? C9 C10 H10 120.0 . . ? C10 C11 C12 121.1(3) . . ? C10 C11 H11 119.4 . . ? C12 C11 H11 119.4 . . ? C11 C12 C7 118.9(3) . . ? C11 C12 C16 119.0(3) . . ? C7 C12 C16 122.0(3) . . ? C8 C13 C15 111.9(3) . . ? C8 C13 C14 112.2(3) . . ? C15 C13 C14 110.1(3) . . ? C8 C13 H13 107.5 . . ? C15 C13 H13 107.5 . . ? C14 C13 H13 107.5 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 C18 110.4(3) . . ? C17 C16 C12 113.9(3) . . ? C18 C16 C12 111.2(3) . . ? C17 C16 H16 107.0 . . ? C18 C16 H16 107.0 . . ? C12 C16 H16 107.0 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C24 C19 C20 119.8(3) . . ? C24 C19 C6 120.8(3) . . ? C20 C19 C6 118.6(2) . . ? C21 C20 C19 118.3(3) . . ? C21 C20 C25 120.0(3) . . ? C19 C20 C25 121.7(3) . . ? C22 C21 C20 122.0(3) . . ? C22 C21 H21 119.0 . . ? C20 C21 H21 119.0 . . ? C23 C22 C21 119.6(3) . . ? C23 C22 H22 120.2 . . ? C21 C22 H22 120.2 . . ? C22 C23 C24 120.9(3) . . ? C22 C23 H23 119.5 . . ? C24 C23 H23 119.5 . . ? C23 C24 C19 119.4(3) . . ? C23 C24 C28 118.7(3) . . ? C19 C24 C28 121.9(3) . . ? C20 C25 C26 112.5(3) . . ? C20 C25 C27 111.1(3) . . ? C26 C25 C27 110.9(3) . . ? C20 C25 H25 107.4 . . ? C26 C25 H25 107.4 . . ? C27 C25 H25 107.4 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C24 C28 C29 113.0(3) . . ? C24 C28 C30 110.8(3) . . ? C29 C28 C30 110.1(3) . . ? C24 C28 H28 107.6 . . ? C29 C28 H28 107.6 . . ? C30 C28 H28 107.6 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C36 C31 C32 117.4(3) . . ? C36 C31 Sn2 112.8(2) . . ? C32 C31 Sn2 129.5(2) . . ? C33 C32 C31 120.3(3) . . ? C33 C32 C37 115.0(3) . . ? C31 C32 C37 124.0(3) . . ? C34 C33 C32 121.4(3) . . ? C34 C33 H33 119.3 . . ? C32 C33 H33 119.3 . . ? C33 C34 C35 119.1(3) . . ? C33 C34 H34 120.5 . . ? C35 C34 H34 120.5 . . ? C34 C35 C36 120.7(3) . . ? C34 C35 H35 119.6 . . ? C36 C35 H35 119.6 . . ? C35 C36 C31 120.9(3) . . ? C35 C36 C49 114.6(3) . . ? C31 C36 C49 124.0(3) . . ? C38 C37 C42 119.9(3) . . ? C38 C37 C32 122.3(3) . . ? C42 C37 C32 117.7(3) . . ? C39 C38 C37 118.5(3) . . ? C39 C38 C43 120.6(3) . . ? C37 C38 C43 120.9(3) . . ? C40 C39 C38 121.6(3) . . ? C40 C39 H39 119.2 . . ? C38 C39 H39 119.2 . . ? C41 C40 C39 119.5(3) . . ? C41 C40 H40 120.2 . . ? C39 C40 H40 120.2 . . ? C40 C41 C42 121.3(3) . . ? C40 C41 H41 119.3 . . ? C42 C41 H41 119.3 . . ? C41 C42 C37 119.1(3) . . ? C41 C42 C46 118.6(3) . . ? C37 C42 C46 122.3(3) . . ? C38 C43 C45 111.6(2) . . ? C38 C43 C44 113.0(3) . . ? C45 C43 C44 109.0(3) . . ? C38 C43 H43 107.7 . . ? C45 C43 H43 107.7 . . ? C44 C43 H43 107.7 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C43 C45 H45A 109.5 . . ? C43 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C43 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C47 C46 C42 112.2(3) . . ? C47 C46 C48 110.4(3) . . ? C42 C46 C48 111.0(3) . . ? C47 C46 H46 107.7 . . ? C42 C46 H46 107.7 . . ? C48 C46 H46 107.7 . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C46 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C46 C48 H48A 109.5 . . ? C46 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C46 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C54 C49 C50 119.7(3) . . ? C54 C49 C36 120.9(3) . . ? C50 C49 C36 118.9(3) . . ? C51 C50 C49 119.3(3) . . ? C51 C50 C55 118.5(3) . . ? C49 C50 C55 122.0(3) . . ? C52 C51 C50 121.5(3) . . ? C52 C51 H51 119.2 . . ? C50 C51 H51 119.2 . . ? C51 C52 C53 119.5(3) . . ? C51 C52 H52 120.2 . . ? C53 C52 H52 120.2 . . ? C52 C53 C54 121.4(3) . . ? C52 C53 H53 119.3 . . ? C54 C53 H53 119.3 . . ? C53 C54 C49 118.5(3) . . ? C53 C54 C58 119.6(3) . . ? C49 C54 C58 121.9(3) . . ? C56 C55 C57 110.8(3) . . ? C56 C55 C50 112.5(3) . . ? C57 C55 C50 110.7(3) . . ? C56 C55 H55 107.6 . . ? C57 C55 H55 107.6 . . ? C50 C55 H55 107.6 . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C55 C57 H57A 109.5 . . ? C55 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C55 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C54 C58 C60 109.8(3) . . ? C54 C58 C59 112.8(3) . . ? C60 C58 C59 110.5(3) . . ? C54 C58 H58 107.8 . . ? C60 C58 H58 107.8 . . ? C59 C58 H58 107.8 . . ? C58 C59 H59A 109.5 . . ? C58 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C58 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C58 C60 H60A 109.5 . . ? C58 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C58 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? N61 C61 Sn1 159.7(3) . . ? C61 N61 C62 178.2(3) . . ? C63 C62 C67 123.3(3) . . ? C63 C62 N61 119.7(3) . . ? C67 C62 N61 117.1(3) . . ? C62 C63 C64 117.1(3) . . ? C62 C63 C68 122.3(3) . . ? C64 C63 C68 120.6(3) . . ? C65 C64 C63 122.1(3) . . ? C65 C64 H64 119.0 . . ? C63 C64 H64 119.0 . . ? C64 C65 C66 118.6(3) . . ? C64 C65 C69 120.9(3) . . ? C66 C65 C69 120.5(3) . . ? C65 C66 C67 122.0(3) . . ? C65 C66 H66 119.0 . . ? C67 C66 H66 119.0 . . ? C66 C67 C62 116.9(3) . . ? C66 C67 C70 121.3(3) . . ? C62 C67 C70 121.8(3) . . ? C63 C68 H68A 109.5 . . ? C63 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C63 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C65 C69 H69A 109.5 . . ? C65 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C65 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C67 C70 H70A 109.5 . . ? C67 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C67 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? N71 C71 Sn2 155.9(3) . . ? C71 N71 C72 171.9(3) . . ? C73 C72 C77 123.2(3) . . ? C73 C72 N71 118.8(3) . . ? C77 C72 N71 117.9(3) . . ? C72 C73 C74 117.2(3) . . ? C72 C73 C78 120.9(3) . . ? C74 C73 C78 121.9(3) . . ? C73 C74 C75 121.4(3) . . ? C73 C74 H74 119.3 . . ? C75 C74 H74 119.3 . . ? C76 C75 C74 118.9(3) . . ? C76 C75 C79 120.1(3) . . ? C74 C75 C79 121.0(3) . . ? C77 C76 C75 122.3(3) . . ? C77 C76 H76 118.8 . . ? C75 C76 H76 118.8 . . ? C76 C77 C72 116.9(3) . . ? C76 C77 C80 122.0(3) . . ? C72 C77 C80 121.1(3) . . ? C73 C78 H78A 109.5 . . ? C73 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C73 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C75 C79 H79A 109.5 . . ? C75 C79 H79B 109.5 . . ? H79A C79 H79B 109.5 . . ? C75 C79 H79C 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C77 C80 H80A 109.5 . . ? C77 C80 H80B 109.5 . . ? H80A C80 H80B 109.5 . . ? C77 C80 H80C 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? C82 C81 C86 120.0 . . ? C82 C81 C87 120.5(5) . . ? C86 C81 C87 119.2(5) . . ? C83 C82 C81 120.0 . . ? C83 C82 H82 120.0 . . ? C81 C82 H82 120.0 . . ? C82 C83 C84 120.0 . . ? C82 C83 H83 120.0 . . ? C84 C83 H83 120.0 . . ? C85 C84 C83 120.0 . . ? C85 C84 H84 120.0 . . ? C83 C84 H84 120.0 . . ? C84 C85 C86 120.0 . . ? C84 C85 H85 120.0 . . ? C86 C85 H85 120.0 . . ? C85 C86 C81 120.0 . . ? C85 C86 H86 120.0 . . ? C81 C86 H86 120.0 . . ? C82A C81A C86A 120.0 . . ? C82A C81A C87A 119.3(9) . . ? C86A C81A C87A 120.6(9) . . ? C83A C82A C81A 120.0 . . ? C83A C82A H82A 120.0 . . ? C81A C82A H82A 120.0 . . ? C84A C83A C82A 120.0 . . ? C84A C83A H83A 120.0 . . ? C82A C83A H83A 120.0 . . ? C83A C84A C85A 120.0 . . ? C83A C84A H84A 120.0 . . ? C85A C84A H84A 120.0 . . ? C84A C85A C86A 120.0 . . ? C84A C85A H85A 120.0 . . ? C86A C85A H85A 120.0 . . ? C85A C86A C81A 120.0 . . ? C85A C86A H86A 120.0 . . ? C81A C86A H86A 120.0 . . ? C81A C87A H87D 109.5 . . ? C81A C87A H87E 109.5 . . ? H87D C87A H87E 109.5 . . ? C81A C87A H87F 109.5 . . ? H87D C87A H87F 109.5 . . ? H87E C87A H87F 109.5 . . ? C92 C91 C96 120.0 . . ? C92 C91 C97 119.3(4) . . ? C96 C91 C97 120.7(4) . . ? C93 C92 C91 120.0 . . ? C93 C92 H92 120.0 . . ? C91 C92 H92 120.0 . . ? C94 C93 C92 120.0 . . ? C94 C93 H93 120.0 . . ? C92 C93 H93 120.0 . . ? C93 C94 C95 120.0 . . ? C93 C94 H94 120.0 . . ? C95 C94 H94 120.0 . . ? C94 C95 C96 120.0 . . ? C94 C95 H95 120.0 . . ? C96 C95 H95 120.0 . . ? C95 C96 C91 120.0 . . ? C95 C96 H96 120.0 . . ? C91 C96 H96 120.0 . . ? C92A C91A C96A 120.0 . . ? C92A C91A C97A 120.6(9) . . ? C96A C91A C97A 119.2(9) . . ? C91A C92A C93A 120.0 . . ? C91A C92A H92A 120.0 . . ? C93A C92A H92A 120.0 . . ? C94A C93A C92A 120.0 . . ? C94A C93A H93A 120.0 . . ? C92A C93A H93A 120.0 . . ? C93A C94A C95A 120.0 . . ? C93A C94A H94A 120.0 . . ? C95A C94A H94A 120.0 . . ? C96A C95A C94A 120.0 . . ? C96A C95A H95A 120.0 . . ? C94A C95A H95A 120.0 . . ? C95A C96A C91A 120.0 . . ? C95A C96A H96A 120.0 . . ? C91A C96A H96A 120.0 . . ? C91A C97A H97D 109.5 . . ? C91A C97A H97E 109.5 . . ? H97D C97A H97E 109.5 . . ? C91A C97A H97F 109.5 . . ? H97D C97A H97F 109.5 . . ? H97E C97A H97F 109.5 . . ? 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 C1 Sn1 Sn2 C31 97.57(10) . . . . ? C61 Sn1 Sn2 C31 -166.58(11) . . . . ? C1 Sn1 Sn2 C71 -167.08(11) . . . . ? C61 Sn1 Sn2 C71 -71.23(12) . . . . ? C61 Sn1 C1 C2 -15.2(3) . . . . ? Sn2 Sn1 C1 C2 65.4(2) . . . . ? C61 Sn1 C1 C6 159.85(19) . . . . ? Sn2 Sn1 C1 C6 -119.57(17) . . . . ? C6 C1 C2 C3 6.3(4) . . . . ? Sn1 C1 C2 C3 -178.8(2) . . . . ? C6 C1 C2 C7 -163.8(3) . . . . ? Sn1 C1 C2 C7 11.0(4) . . . . ? C1 C2 C3 C4 -2.9(4) . . . . ? C7 C2 C3 C4 168.2(3) . . . . ? C2 C3 C4 C5 -1.3(5) . . . . ? C3 C4 C5 C6 1.8(5) . . . . ? C4 C5 C6 C1 1.9(4) . . . . ? C4 C5 C6 C19 -171.6(3) . . . . ? C2 C1 C6 C5 -5.8(4) . . . . ? Sn1 C1 C6 C5 178.5(2) . . . . ? C2 C1 C6 C19 167.0(2) . . . . ? Sn1 C1 C6 C19 -8.7(3) . . . . ? C3 C2 C7 C8 83.9(4) . . . . ? C1 C2 C7 C8 -105.5(4) . . . . ? C3 C2 C7 C12 -88.5(4) . . . . ? C1 C2 C7 C12 82.1(4) . . . . ? C12 C7 C8 C9 0.7(5) . . . . ? C2 C7 C8 C9 -171.6(3) . . . . ? C12 C7 C8 C13 -179.7(3) . . . . ? C2 C7 C8 C13 8.1(5) . . . . ? C7 C8 C9 C10 -0.3(6) . . . . ? C13 C8 C9 C10 180.0(4) . . . . ? C8 C9 C10 C11 -1.0(7) . . . . ? C9 C10 C11 C12 2.1(7) . . . . ? C10 C11 C12 C7 -1.7(6) . . . . ? C10 C11 C12 C16 175.5(4) . . . . ? C8 C7 C12 C11 0.3(5) . . . . ? C2 C7 C12 C11 172.9(3) . . . . ? C8 C7 C12 C16 -176.8(3) . . . . ? C2 C7 C12 C16 -4.2(5) . . . . ? C9 C8 C13 C15 87.6(4) . . . . ? C7 C8 C13 C15 -92.1(4) . . . . ? C9 C8 C13 C14 -36.7(5) . . . . ? C7 C8 C13 C14 143.7(3) . . . . ? C11 C12 C16 C17 60.1(4) . . . . ? C7 C12 C16 C17 -122.8(4) . . . . ? C11 C12 C16 C18 -65.4(4) . . . . ? C7 C12 C16 C18 111.7(4) . . . . ? C5 C6 C19 C24 -75.1(3) . . . . ? C1 C6 C19 C24 111.6(3) . . . . ? C5 C6 C19 C20 94.2(3) . . . . ? C1 C6 C19 C20 -79.1(3) . . . . ? C24 C19 C20 C21 2.2(4) . . . . ? C6 C19 C20 C21 -167.2(3) . . . . ? C24 C19 C20 C25 -179.9(3) . . . . ? C6 C19 C20 C25 10.7(4) . . . . ? C19 C20 C21 C22 -1.1(4) . . . . ? C25 C20 C21 C22 -179.0(3) . . . . ? C20 C21 C22 C23 -1.1(5) . . . . ? C21 C22 C23 C24 2.1(5) . . . . ? C22 C23 C24 C19 -0.9(5) . . . . ? C22 C23 C24 C28 177.4(3) . . . . ? C20 C19 C24 C23 -1.3(4) . . . . ? C6 C19 C24 C23 167.9(3) . . . . ? C20 C19 C24 C28 -179.5(3) . . . . ? C6 C19 C24 C28 -10.3(4) . . . . ? C21 C20 C25 C26 -40.4(4) . . . . ? C19 C20 C25 C26 141.7(3) . . . . ? C21 C20 C25 C27 84.6(4) . . . . ? C19 C20 C25 C27 -93.2(4) . . . . ? C23 C24 C28 C29 52.4(4) . . . . ? C19 C24 C28 C29 -129.3(3) . . . . ? C23 C24 C28 C30 -71.6(4) . . . . ? C19 C24 C28 C30 106.6(3) . . . . ? C71 Sn2 C31 C36 163.05(19) . . . . ? Sn1 Sn2 C31 C36 -118.94(18) . . . . ? C71 Sn2 C31 C32 -11.0(3) . . . . ? Sn1 Sn2 C31 C32 67.0(2) . . . . ? C36 C31 C32 C33 4.4(4) . . . . ? Sn2 C31 C32 C33 178.2(2) . . . . ? C36 C31 C32 C37 -165.8(3) . . . . ? Sn2 C31 C32 C37 8.0(4) . . . . ? C31 C32 C33 C34 -1.0(4) . . . . ? C37 C32 C33 C34 170.1(3) . . . . ? C32 C33 C34 C35 -2.2(5) . . . . ? C33 C34 C35 C36 1.8(5) . . . . ? C34 C35 C36 C31 1.8(4) . . . . ? C34 C35 C36 C49 -170.9(3) . . . . ? C32 C31 C36 C35 -4.8(4) . . . . ? Sn2 C31 C36 C35 -179.6(2) . . . . ? C32 C31 C36 C49 167.2(3) . . . . ? Sn2 C31 C36 C49 -7.6(3) . . . . ? C33 C32 C37 C38 92.7(3) . . . . ? C31 C32 C37 C38 -96.6(4) . . . . ? C33 C32 C37 C42 -84.2(4) . . . . ? C31 C32 C37 C42 86.4(4) . . . . ? C42 C37 C38 C39 0.1(5) . . . . ? C32 C37 C38 C39 -176.8(3) . . . . ? C42 C37 C38 C43 178.0(3) . . . . ? C32 C37 C38 C43 1.1(4) . . . . ? C37 C38 C39 C40 -1.6(5) . . . . ? C43 C38 C39 C40 -179.5(3) . . . . ? C38 C39 C40 C41 1.5(6) . . . . ? C39 C40 C41 C42 0.3(6) . . . . ? C40 C41 C42 C37 -1.8(6) . . . . ? C40 C41 C42 C46 176.4(4) . . . . ? C38 C37 C42 C41 1.6(5) . . . . ? C32 C37 C42 C41 178.6(3) . . . . ? C38 C37 C42 C46 -176.5(3) . . . . ? C32 C37 C42 C46 0.5(5) . . . . ? C39 C38 C43 C45 96.7(3) . . . . ? C37 C38 C43 C45 -81.1(4) . . . . ? C39 C38 C43 C44 -26.5(4) . . . . ? C37 C38 C43 C44 155.6(3) . . . . ? C41 C42 C46 C47 62.4(4) . . . . ? C37 C42 C46 C47 -119.5(4) . . . . ? C41 C42 C46 C48 -61.6(4) . . . . ? C37 C42 C46 C48 116.4(4) . . . . ? C35 C36 C49 C54 -79.7(3) . . . . ? C31 C36 C49 C54 107.9(3) . . . . ? C35 C36 C49 C50 92.3(3) . . . . ? C31 C36 C49 C50 -80.1(4) . . . . ? C54 C49 C50 C51 1.6(4) . . . . ? C36 C49 C50 C51 -170.5(3) . . . . ? C54 C49 C50 C55 176.9(3) . . . . ? C36 C49 C50 C55 4.8(4) . . . . ? C49 C50 C51 C52 -0.3(5) . . . . ? C55 C50 C51 C52 -175.9(3) . . . . ? C50 C51 C52 C53 -0.7(5) . . . . ? C51 C52 C53 C54 0.5(5) . . . . ? C52 C53 C54 C49 0.8(5) . . . . ? C52 C53 C54 C58 178.9(3) . . . . ? C50 C49 C54 C53 -1.8(4) . . . . ? C36 C49 C54 C53 170.2(3) . . . . ? C50 C49 C54 C58 -179.8(3) . . . . ? C36 C49 C54 C58 -7.9(4) . . . . ? C51 C50 C55 C56 -48.5(4) . . . . ? C49 C50 C55 C56 136.1(3) . . . . ? C51 C50 C55 C57 76.0(4) . . . . ? C49 C50 C55 C57 -99.5(4) . . . . ? C53 C54 C58 C60 -73.6(4) . . . . ? C49 C54 C58 C60 104.4(3) . . . . ? C53 C54 C58 C59 50.2(4) . . . . ? C49 C54 C58 C59 -131.8(3) . . . . ? C1 Sn1 C61 N61 -166.9(7) . . . . ? Sn2 Sn1 C61 N61 86.5(7) . . . . ? Sn1 C61 N61 C62 -60(11) . . . . ? C61 N61 C62 C63 123(11) . . . . ? C61 N61 C62 C67 -56(11) . . . . ? C67 C62 C63 C64 0.7(5) . . . . ? N61 C62 C63 C64 -178.8(3) . . . . ? C67 C62 C63 C68 -177.2(3) . . . . ? N61 C62 C63 C68 3.2(5) . . . . ? C62 C63 C64 C65 -1.1(4) . . . . ? C68 C63 C64 C65 176.9(3) . . . . ? C63 C64 C65 C66 1.0(5) . . . . ? C63 C64 C65 C69 -178.2(3) . . . . ? C64 C65 C66 C67 -0.5(5) . . . . ? C69 C65 C66 C67 178.7(3) . . . . ? C65 C66 C67 C62 0.1(5) . . . . ? C65 C66 C67 C70 -179.5(3) . . . . ? C63 C62 C67 C66 -0.2(5) . . . . ? N61 C62 C67 C66 179.4(3) . . . . ? C63 C62 C67 C70 179.4(3) . . . . ? N61 C62 C67 C70 -1.0(5) . . . . ? C31 Sn2 C71 N71 -173.2(6) . . . . ? Sn1 Sn2 C71 N71 81.7(6) . . . . ? Sn2 C71 N71 C72 21(3) . . . . ? C71 N71 C72 C73 -130(2) . . . . ? C71 N71 C72 C77 47(2) . . . . ? C77 C72 C73 C74 -1.0(5) . . . . ? N71 C72 C73 C74 175.5(3) . . . . ? C77 C72 C73 C78 179.6(3) . . . . ? N71 C72 C73 C78 -3.9(5) . . . . ? C72 C73 C74 C75 -0.8(5) . . . . ? C78 C73 C74 C75 178.5(3) . . . . ? C73 C74 C75 C76 2.2(5) . . . . ? C73 C74 C75 C79 -178.6(3) . . . . ? C74 C75 C76 C77 -1.8(5) . . . . ? C79 C75 C76 C77 179.0(3) . . . . ? C75 C76 C77 C72 0.1(5) . . . . ? C75 C76 C77 C80 179.5(3) . . . . ? C73 C72 C77 C76 1.4(5) . . . . ? N71 C72 C77 C76 -175.1(3) . . . . ? C73 C72 C77 C80 -178.0(3) . . . . ? N71 C72 C77 C80 5.4(5) . . . . ? C86 C81 C82 C83 0.0 . . . . ? C87 C81 C82 C83 -173.6(6) . . . . ? C81 C82 C83 C84 0.0 . . . . ? C82 C83 C84 C85 0.0 . . . . ? C83 C84 C85 C86 0.0 . . . . ? C84 C85 C86 C81 0.0 . . . . ? C82 C81 C86 C85 0.0 . . . . ? C87 C81 C86 C85 173.7(6) . . . . ? C86A C81A C82A C83A 0.0 . . . . ? C87A C81A C82A C83A 178.1(12) . . . . ? C81A C82A C83A C84A 0.0 . . . . ? C82A C83A C84A C85A 0.0 . . . . ? C83A C84A C85A C86A 0.0 . . . . ? C84A C85A C86A C81A 0.0 . . . . ? C82A C81A C86A C85A 0.0 . . . . ? C87A C81A C86A C85A -178.1(12) . . . . ? C96 C91 C92 C93 0.0 . . . . ? C97 C91 C92 C93 -179.7(6) . . . . ? C91 C92 C93 C94 0.0 . . . . ? C92 C93 C94 C95 0.0 . . . . ? C93 C94 C95 C96 0.0 . . . . ? C94 C95 C96 C91 0.0 . . . . ? C92 C91 C96 C95 0.0 . . . . ? C97 C91 C96 C95 179.7(6) . . . . ? C96A C91A C92A C93A 0.0 . . . . ? C97A C91A C92A C93A 174.8(13) . . . . ? C91A C92A C93A C94A 0.0 . . . . ? C92A C93A C94A C95A 0.0 . . . . ? C93A C94A C95A C96A 0.0 . . . . ? C94A C95A C96A C91A 0.0 . . . . ? C92A C91A C96A C95A 0.0 . . . . ? C97A C91A C96A C95A -174.8(13) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.703 _refine_diff_density_min -0.465 _refine_diff_density_rms 0.064 # Attachment 'tw441.cif' data_tw441 _database_code_depnum_ccdc_archive 'CCDC 748928' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C70 H92 N2 Sn2), 2.5(C7 H8)' _chemical_formula_sum 'C87.50 H112 N2 Sn2' _chemical_formula_weight 1429.17 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_HALL '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.763(4) _cell_length_b 16.802(4) _cell_length_c 25.620(5) _cell_angle_alpha 90.00 _cell_angle_beta 113.081(3) _cell_angle_gamma 90.00 _cell_volume 7827(3) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 3475 _cell_measurement_theta_min 2.68 _cell_measurement_theta_max 27.45 _exptl_crystal_description Block _exptl_crystal_colour Red _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.213 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3004 _exptl_absorpt_coefficient_mu 0.682 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.9178 _exptl_absorpt_correction_T_max 0.9381 _exptl_absorpt_process_details 'TWINABS V2008/3 (Sheldrick, 2008)' _exptl_special_details ; A red cut needle with approximate orthogonal dimensions 0.13 x 0.12 x 0.10mm3 was placed and optically centered on the Bruker APEX(1) CCD system at -183\%C(90K). Indexing of the unit cell was attempted using a random set of reflections collected from three series of 0.3?wide omega-scans, 10 seconds per frame, and 20 frames per series that were well distributed in reciprocal space. Four omega-scan data frame series were collected [MoKa] with 0.3?wide scans, 40 seconds per frame and 606, 455, 606, 455 frames collected per series at varying phi angles (phi=0? 90? 180? 270?, respectively. The crystal to detector distance was 5.23cm, thus providing a complete sphere of data to 2Theta max=51.53? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 13935 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0566 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 2.54 _diffrn_reflns_theta_max 25.25 _reflns_number_total 13935 _reflns_number_gt 11398 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Structural determination and Refinement: All crystallographic calculations were performed on a Personal computer (PC) with a Pentium 3.20GHz processor and 4GB of extended memory. Data collected were corrected for Lorentz and polarization effects and absorption using Blessing's method and merged as incorporated into the program SADABS(2,3). The SHELXTL(4) program package was now implemented to determine, based upon intensity statistics and systematic absences, the centrosymmetric monoclinic space group P21/c (no.14). The structure was determined by direct methods using the program XS(5). All of the non-hydrogen atoms within the molecule of interest were located from a few difference-Fourier least-square cycles and convergence proceeded quickly. Refinement of the structure was achieved using the program XL(5). Refinement converged to approximately RF=11% for those data observed. It became evident that the structure possessed more than a single domain when examining the individual frames so reflections were thresholded in APEXII(1) and these reflections were input into Cellnow(6) that determined the twin relationships between the four components and generated the orientation matrices for the components and output a useable multiple matrice input file for the integration program SAINT1. Saint was run six times using the output optimized merged matrix file from the previous run. Data collected were now corrected for Lorentz and polarization effects and absorption using Blessing's method and merged as incorporated into the program TWINABS(2,7), generating both HKLF4 and HKLF5 files. Convergence of the structure proceeded quickly using the HKLF5 file and all of the full occupancy non-hydrogen atoms were refined anisotropically with domains being present as follows: major component 0.614 and BASF parameters of 0.218 (domain2), 0.121(domain 3), 0.047(domain4). All of the hydrogen atoms were placed in calculated positions throughout the final convergence cycle. The HKLF4 file was now tested with the best HKLF5 structure and provided lower residuals and weighting scheme without 'extra' reflections so was chosen for the final refinement. The final structure was refined to convergence with R(F)=6.78%, wR(F2)=11.80%, GOF=1.107 for all 13935 reflections [R(F)=4.95%, wR(F2)=11.34% for those 11398 data with Fo > 4sigma(Fo)]. The BASF parameter refined to 0.565 indicating a nearly equal percentage of the two domains present. A final difference-Fourier map was featureless indicating that the structure is therefore both correct and complete. PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.64 Ratio PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.35 Ratio The structure exhibits large amounts of libration and is envisaged in the terminal isopropyl groups in the structure. References: 1. Bruker (2007) APEX (Version 2.020) and SAINT (Version 7.60a). Bruker AXS Inc., Madison, Wisconsin, USA. 2. An Empirical Correction for Absorption Anisotropy, Blessing, R. H. (1995). Acta Cryst., A51, 33-38. 3. Sheldrick, G.M., SADABS Version 2008/3, 'Siemens Area Detector Absorption Correction' Universit\"at G\"ottingen: G\"ottingen, Germany. 4. Sheldrick, G.M., (2002). SHELXTL. Version 6.1. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. 5. Sheldrick, G. M., (1997). SHELXS97 and SHELXL97. Universit\"at G\"ottingen: G\"ottingen, Germany. 6. Sheldrick, G.M., CELLNOW, Twin matrix determination program, Universit\"at G\"ottingen: G\"ottingen, Germany, Version 2008/3. 7. Sheldrick, G.M., TWINABS Version 2008/3 'An Empirical Correction for Absorption Anisotropy applied to Twinned crystals'. Universit\"at G\"ottingen: G\"ottingen, Germany, 2003. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+25.4337P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13935 _refine_ls_number_parameters 834 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0678 _refine_ls_R_factor_gt 0.0495 _refine_ls_wR_factor_ref 0.1180 _refine_ls_wR_factor_gt 0.1134 _refine_ls_goodness_of_fit_ref 1.107 _refine_ls_restrained_S_all 1.107 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sn1 Sn 0.269475(14) 0.284013(17) 0.153057(11) 0.01436(8) Uani 1 1 d . . . Sn2 Sn 0.136716(14) 0.186525(16) 0.122879(11) 0.01325(8) Uani 1 1 d . . . C1 C 0.3697(2) 0.2065(2) 0.18220(16) 0.0143(8) Uani 1 1 d . . . C2 C 0.3781(2) 0.1592(2) 0.13908(16) 0.0131(8) Uani 1 1 d . . . C3 C 0.4444(2) 0.1208(3) 0.14800(17) 0.0167(9) Uani 1 1 d . . . H3 H 0.4483 0.0892 0.1186 0.020 Uiso 1 1 calc R . . C4 C 0.5046(2) 0.1281(3) 0.19918(17) 0.0180(9) Uani 1 1 d . . . H4 H 0.5493 0.1011 0.2051 0.022 Uiso 1 1 calc R . . C5 C 0.4986(2) 0.1753(2) 0.24138(17) 0.0167(9) Uani 1 1 d . . . H5 H 0.5396 0.1806 0.2765 0.020 Uiso 1 1 calc R . . C6 C 0.4330(2) 0.2155(2) 0.23315(16) 0.0133(8) Uani 1 1 d . . . C7 C 0.3180(2) 0.1547(2) 0.08107(16) 0.0140(8) Uani 1 1 d . . . C8 C 0.2725(2) 0.0867(3) 0.06395(17) 0.0177(9) Uani 1 1 d . . . C9 C 0.2182(2) 0.0845(3) 0.00847(17) 0.0216(10) Uani 1 1 d . . . H9 H 0.1867 0.0395 -0.0034 0.026 Uiso 1 1 calc R . . C10 C 0.2097(2) 0.1461(3) -0.02908(17) 0.0237(10) Uani 1 1 d . . . H10 H 0.1725 0.1434 -0.0663 0.028 Uiso 1 1 calc R . . C11 C 0.2555(2) 0.2120(3) -0.01262(18) 0.0227(10) Uani 1 1 d . . . H11 H 0.2493 0.2540 -0.0389 0.027 Uiso 1 1 calc R . . C12 C 0.3105(2) 0.2178(3) 0.04176(17) 0.0165(9) Uani 1 1 d . . . C13 C 0.2829(2) 0.0151(3) 0.10274(18) 0.0223(10) Uani 1 1 d . . . H13 H 0.3097 0.0333 0.1428 0.027 Uiso 1 1 calc R . . C14 C 0.2108(3) -0.0241(3) 0.0984(2) 0.0281(11) Uani 1 1 d . . . H14A H 0.1783 0.0163 0.1038 0.042 Uiso 1 1 calc R . . H14B H 0.2213 -0.0651 0.1277 0.042 Uiso 1 1 calc R . . H14C H 0.1866 -0.0485 0.0609 0.042 Uiso 1 1 calc R . . C15 C 0.3296(3) -0.0489(3) 0.0901(2) 0.0326(12) Uani 1 1 d . . . H15A H 0.3371 -0.0936 0.1163 0.049 Uiso 1 1 calc R . . H15B H 0.3774 -0.0263 0.0948 0.049 Uiso 1 1 calc R . . H15C H 0.3043 -0.0677 0.0510 0.049 Uiso 1 1 calc R . . C16 C 0.3634(2) 0.2880(3) 0.05760(19) 0.0198(9) Uani 1 1 d . . . H16 H 0.3813 0.2956 0.0996 0.024 Uiso 1 1 calc R . . C17 C 0.3278(3) 0.3667(3) 0.0293(2) 0.0282(11) Uani 1 1 d . . . H17A H 0.3141 0.3629 -0.0118 0.042 Uiso 1 1 calc R . . H17B H 0.3630 0.4104 0.0446 0.042 Uiso 1 1 calc R . . H17C H 0.2838 0.3769 0.0370 0.042 Uiso 1 1 calc R . . C18 C 0.4305(3) 0.2700(3) 0.0437(2) 0.0301(11) Uani 1 1 d . . . H18A H 0.4577 0.2249 0.0667 0.045 Uiso 1 1 calc R . . H18B H 0.4626 0.3169 0.0522 0.045 Uiso 1 1 calc R . . H18C H 0.4143 0.2567 0.0034 0.045 Uiso 1 1 calc R . . C19 C 0.4391(2) 0.2739(2) 0.27971(16) 0.0142(8) Uani 1 1 d . . . C20 C 0.4642(2) 0.3514(3) 0.27632(17) 0.0171(9) Uani 1 1 d . . . C21 C 0.4783(2) 0.4024(3) 0.32230(18) 0.0206(9) Uani 1 1 d . . . H21 H 0.4948 0.4550 0.3204 0.025 Uiso 1 1 calc R . . C22 C 0.4688(2) 0.3779(3) 0.37102(17) 0.0215(10) Uani 1 1 d . . . H22 H 0.4796 0.4130 0.4023 0.026 Uiso 1 1 calc R . . C23 C 0.4435(2) 0.3014(3) 0.37325(17) 0.0208(10) Uani 1 1 d . . . H23 H 0.4368 0.2846 0.4063 0.025 Uiso 1 1 calc R . . C24 C 0.4279(2) 0.2488(3) 0.32809(17) 0.0174(9) Uani 1 1 d . . . C25 C 0.4774(2) 0.3811(3) 0.22513(18) 0.0200(9) Uani 1 1 d . . . H25 H 0.4668 0.3364 0.1973 0.024 Uiso 1 1 calc R . . C26 C 0.4265(2) 0.4511(3) 0.19545(19) 0.0244(10) Uani 1 1 d . . . H26A H 0.3752 0.4355 0.1855 0.037 Uiso 1 1 calc R . . H26B H 0.4338 0.4654 0.1609 0.037 Uiso 1 1 calc R . . H26C H 0.4382 0.4970 0.2211 0.037 Uiso 1 1 calc R . . C27 C 0.5580(2) 0.4065(3) 0.2415(2) 0.0301(11) Uani 1 1 d . . . H27A H 0.5696 0.4509 0.2684 0.045 Uiso 1 1 calc R . . H27B H 0.5653 0.4232 0.2074 0.045 Uiso 1 1 calc R . . H27C H 0.5905 0.3615 0.2591 0.045 Uiso 1 1 calc R . . C28 C 0.3994(2) 0.1658(3) 0.33157(18) 0.0222(10) Uani 1 1 d . . . H28 H 0.3745 0.1454 0.2919 0.027 Uiso 1 1 calc R . . C29 C 0.3434(4) 0.1658(4) 0.3583(3) 0.0578(19) Uani 1 1 d . . . H29A H 0.3655 0.1886 0.3965 0.087 Uiso 1 1 calc R . . H29B H 0.3277 0.1110 0.3607 0.087 Uiso 1 1 calc R . . H29C H 0.3007 0.1977 0.3351 0.087 Uiso 1 1 calc R . . C30 C 0.4611(3) 0.1081(3) 0.3638(3) 0.0487(16) Uani 1 1 d . . . H30A H 0.4954 0.1043 0.3448 0.073 Uiso 1 1 calc R . . H30B H 0.4402 0.0555 0.3648 0.073 Uiso 1 1 calc R . . H30C H 0.4874 0.1274 0.4027 0.073 Uiso 1 1 calc R . . C31 C 0.0511(2) 0.2711(2) 0.12699(16) 0.0124(8) Uani 1 1 d . . . C32 C 0.0294(2) 0.3331(2) 0.08624(16) 0.0145(8) Uani 1 1 d . . . C33 C -0.0313(2) 0.3815(3) 0.07956(17) 0.0191(9) Uani 1 1 d . . . H33 H -0.0454 0.4223 0.0516 0.023 Uiso 1 1 calc R . . C34 C -0.0712(2) 0.3708(3) 0.11316(18) 0.0220(10) Uani 1 1 d . . . H34 H -0.1107 0.4055 0.1096 0.026 Uiso 1 1 calc R . . C35 C -0.0529(2) 0.3091(3) 0.15185(18) 0.0201(9) Uani 1 1 d . . . H35 H -0.0800 0.3014 0.1749 0.024 Uiso 1 1 calc R . . C36 C 0.0058(2) 0.2573(2) 0.15742(16) 0.0142(8) Uani 1 1 d . . . C37 C 0.0641(2) 0.3493(2) 0.04424(16) 0.0149(8) Uani 1 1 d . . . C38 C 0.1115(2) 0.4146(3) 0.05101(16) 0.0163(9) Uani 1 1 d . . . C39 C 0.1353(2) 0.4322(3) 0.00786(18) 0.0199(9) Uani 1 1 d . . . H39 H 0.1660 0.4772 0.0115 0.024 Uiso 1 1 calc R . . C40 C 0.1150(2) 0.3854(3) -0.04025(18) 0.0212(9) Uani 1 1 d . . . H40 H 0.1321 0.3981 -0.0691 0.025 Uiso 1 1 calc R . . C41 C 0.0699(2) 0.3200(3) -0.04650(18) 0.0207(9) Uani 1 1 d . . . H41 H 0.0568 0.2878 -0.0795 0.025 Uiso 1 1 calc R . . C42 C 0.0431(2) 0.3006(2) -0.00475(17) 0.0163(9) Uani 1 1 d . . . C43 C 0.1347(2) 0.4678(3) 0.10320(17) 0.0220(10) Uani 1 1 d . . . H43 H 0.1371 0.4338 0.1359 0.026 Uiso 1 1 calc R . . C44 C 0.2108(2) 0.5058(3) 0.1188(2) 0.0294(11) Uani 1 1 d . . . H44A H 0.2082 0.5462 0.0905 0.044 Uiso 1 1 calc R . . H44B H 0.2464 0.4646 0.1195 0.044 Uiso 1 1 calc R . . H44C H 0.2265 0.5307 0.1563 0.044 Uiso 1 1 calc R . . C45 C 0.0800(3) 0.5353(3) 0.0976(2) 0.0315(12) Uani 1 1 d . . . H45A H 0.0741 0.5679 0.0644 0.047 Uiso 1 1 calc R . . H45B H 0.0985 0.5685 0.1318 0.047 Uiso 1 1 calc R . . H45C H 0.0323 0.5126 0.0931 0.047 Uiso 1 1 calc R . . C46 C -0.0112(2) 0.2319(3) -0.01532(17) 0.0191(9) Uani 1 1 d . . . H46 H -0.0103 0.2156 0.0225 0.023 Uiso 1 1 calc R . . C47 C 0.0092(3) 0.1583(3) -0.0413(2) 0.0272(10) Uani 1 1 d . . . H47A H -0.0249 0.1149 -0.0435 0.041 Uiso 1 1 calc R . . H47B H 0.0595 0.1418 -0.0176 0.041 Uiso 1 1 calc R . . H47C H 0.0061 0.1710 -0.0795 0.041 Uiso 1 1 calc R . . C48 C -0.0897(2) 0.2577(3) -0.0515(2) 0.0308(11) Uani 1 1 d . . . H48A H -0.0925 0.2757 -0.0887 0.046 Uiso 1 1 calc R . . H48B H -0.1040 0.3014 -0.0325 0.046 Uiso 1 1 calc R . . H48C H -0.1232 0.2127 -0.0565 0.046 Uiso 1 1 calc R . . C49 C 0.0090(2) 0.1840(2) 0.19204(17) 0.0145(8) Uani 1 1 d . . . C50 C -0.0272(2) 0.1144(3) 0.16403(17) 0.0158(9) Uani 1 1 d . . . C51 C -0.0340(2) 0.0500(3) 0.19588(18) 0.0206(9) Uani 1 1 d . . . H51 H -0.0578 0.0028 0.1771 0.025 Uiso 1 1 calc R . . C52 C -0.0067(2) 0.0537(3) 0.25447(19) 0.0227(10) Uani 1 1 d . . . H52 H -0.0134 0.0101 0.2756 0.027 Uiso 1 1 calc R . . C53 C 0.0302(2) 0.1211(3) 0.28212(17) 0.0193(9) Uani 1 1 d . . . H53 H 0.0493 0.1231 0.3224 0.023 Uiso 1 1 calc R . . C54 C 0.0401(2) 0.1862(3) 0.25199(17) 0.0154(9) Uani 1 1 d . . . C55 C -0.0623(2) 0.1094(3) 0.09906(17) 0.0204(9) Uani 1 1 d . . . H55 H -0.0431 0.1550 0.0838 0.024 Uiso 1 1 calc R . . C56 C -0.0411(2) 0.0323(3) 0.0770(2) 0.0283(11) Uani 1 1 d . . . H56A H 0.0125 0.0265 0.0933 0.043 Uiso 1 1 calc R . . H56B H -0.0589 0.0344 0.0356 0.043 Uiso 1 1 calc R . . H56C H -0.0634 -0.0133 0.0882 0.043 Uiso 1 1 calc R . . C57 C -0.1456(2) 0.1185(3) 0.0774(2) 0.0323(12) Uani 1 1 d . . . H57A H -0.1659 0.0749 0.0922 0.048 Uiso 1 1 calc R . . H57B H -0.1668 0.1170 0.0359 0.048 Uiso 1 1 calc R . . H57C H -0.1575 0.1695 0.0904 0.048 Uiso 1 1 calc R . . C58 C 0.0844(2) 0.2574(3) 0.28367(17) 0.0219(10) Uani 1 1 d . . . H58 H 0.1006 0.2876 0.2569 0.026 Uiso 1 1 calc R . . C59 C 0.1537(3) 0.2309(3) 0.3341(2) 0.0315(12) Uani 1 1 d . . . H59A H 0.1400 0.2122 0.3648 0.047 Uiso 1 1 calc R . . H59B H 0.1877 0.2758 0.3474 0.047 Uiso 1 1 calc R . . H59C H 0.1776 0.1875 0.3221 0.047 Uiso 1 1 calc R . . C60 C 0.0385(3) 0.3137(3) 0.3035(2) 0.0377(13) Uani 1 1 d . . . H60A H 0.0007 0.3391 0.2705 0.057 Uiso 1 1 calc R . . H60B H 0.0705 0.3547 0.3282 0.057 Uiso 1 1 calc R . . H60C H 0.0150 0.2835 0.3245 0.057 Uiso 1 1 calc R . . C61 C 0.2771(2) 0.3338(3) 0.23856(18) 0.0205(10) Uani 1 1 d . . . N61 N 0.27081(19) 0.3823(2) 0.26859(15) 0.0204(8) Uani 1 1 d . . . C62 C 0.2591(2) 0.4512(3) 0.29904(18) 0.0217(10) Uani 1 1 d . . . C63 C 0.2753(3) 0.4267(3) 0.3599(2) 0.0371(13) Uani 1 1 d . . . H63A H 0.2444 0.3811 0.3599 0.056 Uiso 1 1 calc R . . H63B H 0.2646 0.4713 0.3801 0.056 Uiso 1 1 calc R . . H63C H 0.3272 0.4119 0.3788 0.056 Uiso 1 1 calc R . . C64 C 0.3108(2) 0.5171(3) 0.2968(2) 0.0250(10) Uani 1 1 d . . . H64A H 0.3619 0.5006 0.3179 0.037 Uiso 1 1 calc R . . H64B H 0.3009 0.5656 0.3139 0.037 Uiso 1 1 calc R . . H64C H 0.3029 0.5277 0.2573 0.037 Uiso 1 1 calc R . . C65 C 0.1783(2) 0.4758(3) 0.2677(2) 0.0336(12) Uani 1 1 d . . . H65A H 0.1697 0.4912 0.2287 0.050 Uiso 1 1 calc R . . H65B H 0.1674 0.5210 0.2874 0.050 Uiso 1 1 calc R . . H65C H 0.1463 0.4310 0.2671 0.050 Uiso 1 1 calc R . . C66 C 0.1624(2) 0.1161(3) 0.20586(18) 0.0215(10) Uani 1 1 d . . . N66 N 0.17945(19) 0.0603(2) 0.23449(15) 0.0214(8) Uani 1 1 d . . . C67 C 0.1965(2) -0.0197(3) 0.26000(19) 0.0234(10) Uani 1 1 d . . . C68 C 0.1400(3) -0.0768(3) 0.2195(2) 0.0351(12) Uani 1 1 d . . . H68A H 0.0906 -0.0618 0.2164 0.053 Uiso 1 1 calc R . . H68B H 0.1508 -0.1312 0.2343 0.053 Uiso 1 1 calc R . . H68C H 0.1422 -0.0741 0.1820 0.053 Uiso 1 1 calc R . . C69 C 0.2746(2) -0.0391(3) 0.2658(2) 0.0293(11) Uani 1 1 d . . . H69A H 0.2765 -0.0396 0.2281 0.044 Uiso 1 1 calc R . . H69B H 0.2889 -0.0915 0.2835 0.044 Uiso 1 1 calc R . . H69C H 0.3086 0.0013 0.2894 0.044 Uiso 1 1 calc R . . C70 C 0.1914(3) -0.0175(3) 0.3181(2) 0.0332(12) Uani 1 1 d . . . H70A H 0.2242 0.0239 0.3415 0.050 Uiso 1 1 calc R . . H70B H 0.2061 -0.0693 0.3367 0.050 Uiso 1 1 calc R . . H70C H 0.1407 -0.0058 0.3131 0.050 Uiso 1 1 calc R . . C71 C 0.3561(3) 0.6213(3) 0.9788(2) 0.0394(13) Uani 1 1 d . . . C72 C 0.2869(3) 0.6048(4) 0.9784(2) 0.0442(14) Uani 1 1 d . . . H72 H 0.2623 0.5572 0.9612 0.053 Uiso 1 1 calc R . . C73 C 0.2537(3) 0.6570(4) 1.0029(2) 0.0468(15) Uani 1 1 d . . . H73 H 0.2063 0.6451 1.0020 0.056 Uiso 1 1 calc R . . C74 C 0.2886(3) 0.7257(4) 1.0284(3) 0.0541(17) Uani 1 1 d . . . H74 H 0.2654 0.7617 1.0448 0.065 Uiso 1 1 calc R . . C75 C 0.3579(4) 0.7418(4) 1.0299(3) 0.067(2) Uani 1 1 d . . . H75 H 0.3833 0.7883 1.0486 0.081 Uiso 1 1 calc R . . C76 C 0.3904(3) 0.6909(4) 1.0044(3) 0.0547(17) Uani 1 1 d . . . H76 H 0.4372 0.7038 1.0045 0.066 Uiso 1 1 calc R . . C77 C 0.3921(4) 0.5650(4) 0.9516(3) 0.0572(17) Uani 1 1 d . . . H77A H 0.3601 0.5188 0.9364 0.086 Uiso 0.50 1 calc PR . . H77B H 0.4394 0.5472 0.9801 0.086 Uiso 0.50 1 calc PR . . H77C H 0.4001 0.5923 0.9208 0.086 Uiso 0.50 1 calc PR . . H77D H 0.4396 0.5867 0.9551 0.086 Uiso 0.50 1 calc PR . . H77E H 0.3603 0.5583 0.9114 0.086 Uiso 0.50 1 calc PR . . H77F H 0.3996 0.5132 0.9707 0.086 Uiso 0.50 1 calc PR . . C81 C 0.2704(2) 0.7794(3) 0.74263(16) 0.0219(16) Uani 0.70 1 d PG A 1 C82 C 0.2026(2) 0.7968(3) 0.7445(2) 0.0324(18) Uani 0.70 1 d PG A 1 H82 H 0.1620 0.8103 0.7107 0.039 Uiso 0.70 1 calc PR A 1 C83 C 0.1943(2) 0.7943(4) 0.7959(3) 0.043(3) Uani 0.70 1 d PG A 1 H83 H 0.1480 0.8062 0.7972 0.051 Uiso 0.70 1 calc PR A 1 C84 C 0.2538(3) 0.7745(4) 0.8454(2) 0.040(2) Uani 0.70 1 d PG A 1 H84 H 0.2481 0.7728 0.8806 0.049 Uiso 0.70 1 calc PR A 1 C85 C 0.3215(3) 0.7571(3) 0.84353(16) 0.0340(17) Uani 0.70 1 d PG A 1 H85 H 0.3622 0.7435 0.8774 0.041 Uiso 0.70 1 calc PR A 1 C86 C 0.3298(2) 0.7595(3) 0.79213(19) 0.0251(15) Uani 0.70 1 d PG A 1 H86 H 0.3761 0.7476 0.7908 0.030 Uiso 0.70 1 calc PR A 1 C87 C 0.2793(4) 0.7804(5) 0.6857(3) 0.0366(18) Uani 0.70 1 d P A 1 H87A H 0.2322 0.7943 0.6552 0.055 Uiso 0.35 1 calc PR A 1 H87B H 0.2947 0.7276 0.6783 0.055 Uiso 0.35 1 calc PR A 1 H87C H 0.3165 0.8198 0.6872 0.055 Uiso 0.35 1 calc PR A 1 H87D H 0.3301 0.7669 0.6919 0.055 Uiso 0.35 1 calc PR A 1 H87E H 0.2676 0.8336 0.6688 0.055 Uiso 0.35 1 calc PR A 1 H87F H 0.2458 0.7413 0.6599 0.055 Uiso 0.35 1 calc PR A 1 C81B C 0.3030(6) 0.7622(9) 0.8124(5) 0.037(5) Uiso 0.30 1 d PGD B 2 C82B C 0.2960(7) 0.7689(8) 0.7564(6) 0.0219(16) Uani 0.30 1 d PGD B 2 H82B H 0.3372 0.7591 0.7470 0.026 Uiso 0.30 1 calc PR B 2 C83B C 0.2288(8) 0.7900(8) 0.7143(5) 0.041(5) Uiso 0.30 1 d PG B 2 H83B H 0.2241 0.7947 0.6760 0.049 Uiso 0.30 1 calc PR B 2 C84B C 0.1686(6) 0.8044(10) 0.7281(6) 0.041(5) Uiso 0.30 1 d PG B 2 H84B H 0.1226 0.8188 0.6992 0.049 Uiso 0.30 1 calc PR B 2 C85B C 0.1755(7) 0.7976(13) 0.7840(6) 0.044(6) Uiso 0.30 1 d PG B 2 H85B H 0.1343 0.8074 0.7934 0.053 Uiso 0.30 1 calc PR B 2 C86B C 0.2427(8) 0.7765(12) 0.8262(5) 0.043(6) Uiso 0.30 1 d PGD B 2 H86B H 0.2475 0.7719 0.8644 0.052 Uiso 0.30 1 calc PR B 2 C87B C 0.3765(10) 0.7404(14) 0.8582(8) 0.060(6) Uiso 0.30 1 d PD B 2 H87G H 0.3717 0.7376 0.8949 0.089 Uiso 0.15 1 calc PR B 2 H87H H 0.4129 0.7810 0.8600 0.089 Uiso 0.15 1 calc PR B 2 H87I H 0.3923 0.6886 0.8496 0.089 Uiso 0.15 1 calc PR B 2 H87J H 0.4129 0.7339 0.8414 0.089 Uiso 0.15 1 calc PR B 2 H87K H 0.3717 0.6905 0.8763 0.089 Uiso 0.15 1 calc PR B 2 H87L H 0.3923 0.7829 0.8867 0.089 Uiso 0.15 1 calc PR B 2 C91 C 0.5579(2) 0.0264(4) 0.0165(3) 0.030(2) Uiso 0.50 1 d PGD C -1 C92 C 0.5000(3) 0.0696(3) 0.0202(3) 0.027(2) Uiso 0.50 1 d PGD C -1 H92 H 0.5084 0.1216 0.0360 0.033 Uiso 0.50 1 calc PR C -1 C93 C 0.4299(3) 0.0367(4) 0.0009(3) 0.032(2) Uiso 0.50 1 d PG C -1 H93 H 0.3903 0.0663 0.0034 0.038 Uiso 0.50 1 calc PR C -1 C94 C 0.4177(2) -0.0394(4) -0.0222(3) 0.023(2) Uiso 0.50 1 d PG C -1 H94 H 0.3698 -0.0618 -0.0355 0.028 Uiso 0.50 1 calc PR C -1 C95 C 0.4756(3) -0.0826(3) -0.0260(3) 0.028(2) Uiso 0.50 1 d PG C -1 H95A H 0.4673 -0.1346 -0.0418 0.033 Uiso 0.50 1 calc PR C -1 C96 C 0.5457(3) -0.0497(3) -0.0066(3) 0.0164(18) Uiso 0.50 1 d PGD C -1 H96 H 0.5853 -0.0793 -0.0092 0.020 Uiso 0.50 1 calc PR C -1 C97 C 0.6346(6) 0.0670(7) 0.0361(6) 0.056(3) Uiso 0.50 1 d PD C -1 H97A H 0.6311 0.1147 0.0132 0.084 Uiso 0.50 1 calc PR C -1 H97B H 0.6700 0.0298 0.0313 0.084 Uiso 0.50 1 calc PR C -1 H97C H 0.6511 0.0820 0.0762 0.084 Uiso 0.50 1 calc PR C -1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sn1 0.01318(14) 0.01601(16) 0.01302(15) -0.00034(11) 0.00419(10) 0.00039(10) Sn2 0.01391(14) 0.01515(16) 0.01046(14) -0.00076(11) 0.00454(10) 0.00004(10) C1 0.018(2) 0.015(2) 0.010(2) 0.0016(16) 0.0053(15) -0.0013(15) C2 0.015(2) 0.012(2) 0.013(2) 0.0015(16) 0.0056(15) 0.0015(15) C3 0.021(2) 0.018(2) 0.014(2) -0.0022(17) 0.0093(16) 0.0008(16) C4 0.017(2) 0.022(2) 0.016(2) 0.0021(18) 0.0076(16) 0.0046(16) C5 0.015(2) 0.021(2) 0.010(2) 0.0010(17) 0.0005(15) 0.0002(16) C6 0.016(2) 0.015(2) 0.011(2) -0.0010(16) 0.0072(15) -0.0024(15) C7 0.021(2) 0.013(2) 0.010(2) -0.0012(16) 0.0086(16) 0.0046(16) C8 0.018(2) 0.025(2) 0.010(2) -0.0047(17) 0.0050(16) 0.0027(17) C9 0.023(2) 0.025(3) 0.015(2) -0.0078(19) 0.0053(17) -0.0051(18) C10 0.020(2) 0.038(3) 0.009(2) -0.0009(19) 0.0007(16) 0.0011(19) C11 0.028(2) 0.028(3) 0.011(2) 0.0036(18) 0.0060(17) 0.0051(19) C12 0.018(2) 0.020(2) 0.013(2) -0.0009(17) 0.0065(16) 0.0052(16) C13 0.027(2) 0.023(3) 0.012(2) -0.0034(18) 0.0028(17) -0.0036(18) C14 0.035(3) 0.029(3) 0.023(2) -0.002(2) 0.013(2) -0.003(2) C15 0.028(3) 0.028(3) 0.037(3) 0.004(2) 0.007(2) 0.004(2) C16 0.026(2) 0.016(2) 0.020(2) 0.0000(18) 0.0114(18) 0.0009(17) C17 0.034(3) 0.025(3) 0.026(3) 0.005(2) 0.011(2) 0.0008(19) C18 0.031(3) 0.035(3) 0.031(3) 0.008(2) 0.021(2) 0.004(2) C19 0.0097(19) 0.020(2) 0.011(2) -0.0021(16) 0.0019(15) 0.0017(15) C20 0.0107(19) 0.024(2) 0.014(2) -0.0036(18) 0.0021(15) -0.0017(16) C21 0.022(2) 0.017(2) 0.021(2) -0.0066(18) 0.0055(17) -0.0039(17) C22 0.025(2) 0.025(3) 0.011(2) -0.0091(18) 0.0029(17) 0.0004(18) C23 0.028(2) 0.026(3) 0.009(2) -0.0010(18) 0.0070(17) 0.0018(18) C24 0.014(2) 0.021(2) 0.014(2) -0.0023(18) 0.0023(15) 0.0003(16) C25 0.023(2) 0.022(2) 0.017(2) -0.0053(18) 0.0095(17) -0.0074(17) C26 0.024(2) 0.030(3) 0.018(2) 0.0020(19) 0.0063(18) -0.0076(18) C27 0.022(2) 0.041(3) 0.032(3) 0.001(2) 0.016(2) -0.004(2) C28 0.030(2) 0.023(3) 0.014(2) -0.0011(18) 0.0093(18) -0.0038(18) C29 0.069(4) 0.037(4) 0.101(6) -0.014(3) 0.070(4) -0.014(3) C30 0.047(3) 0.028(3) 0.071(4) 0.021(3) 0.023(3) 0.005(2) C31 0.0133(19) 0.013(2) 0.0077(19) -0.0050(15) 0.0005(14) 0.0043(15) C32 0.015(2) 0.020(2) 0.0094(19) -0.0041(16) 0.0060(15) 0.0001(15) C33 0.022(2) 0.022(2) 0.012(2) 0.0033(18) 0.0058(16) 0.0064(17) C34 0.024(2) 0.024(3) 0.019(2) 0.0009(19) 0.0102(18) 0.0091(18) C35 0.020(2) 0.025(3) 0.018(2) -0.0030(19) 0.0111(17) 0.0021(17) C36 0.015(2) 0.017(2) 0.0085(19) -0.0026(16) 0.0023(15) 0.0019(15) C37 0.017(2) 0.017(2) 0.0084(19) 0.0030(16) 0.0033(15) 0.0052(16) C38 0.014(2) 0.019(2) 0.013(2) 0.0024(17) 0.0014(15) 0.0059(16) C39 0.019(2) 0.016(2) 0.021(2) 0.0039(18) 0.0050(17) 0.0033(16) C40 0.025(2) 0.026(3) 0.017(2) 0.0032(19) 0.0132(17) 0.0016(18) C41 0.026(2) 0.023(3) 0.013(2) -0.0030(18) 0.0081(17) 0.0013(18) C42 0.019(2) 0.018(2) 0.012(2) 0.0041(17) 0.0063(16) 0.0040(16) C43 0.032(2) 0.025(3) 0.008(2) -0.0009(18) 0.0065(17) -0.0003(18) C44 0.032(3) 0.026(3) 0.024(2) -0.003(2) 0.003(2) -0.004(2) C45 0.034(3) 0.022(3) 0.035(3) -0.011(2) 0.010(2) 0.004(2) C46 0.025(2) 0.022(3) 0.012(2) -0.0013(17) 0.0092(17) -0.0026(17) C47 0.037(3) 0.024(3) 0.022(2) -0.007(2) 0.014(2) -0.005(2) C48 0.023(2) 0.031(3) 0.034(3) -0.002(2) 0.006(2) -0.0063(19) C49 0.0109(19) 0.020(2) 0.015(2) -0.0033(17) 0.0070(15) 0.0011(15) C50 0.016(2) 0.020(2) 0.012(2) -0.0025(17) 0.0062(15) -0.0013(16) C51 0.022(2) 0.017(2) 0.023(2) -0.0040(18) 0.0095(18) -0.0071(17) C52 0.026(2) 0.023(3) 0.022(2) 0.0080(19) 0.0132(18) -0.0010(18) C53 0.021(2) 0.026(3) 0.011(2) 0.0016(18) 0.0073(16) -0.0002(17) C54 0.016(2) 0.022(2) 0.011(2) -0.0026(17) 0.0075(15) 0.0000(16) C55 0.025(2) 0.025(3) 0.011(2) -0.0066(18) 0.0070(17) -0.0090(18) C56 0.026(2) 0.036(3) 0.024(2) -0.013(2) 0.0108(19) -0.010(2) C57 0.029(3) 0.041(3) 0.021(2) -0.009(2) 0.0032(19) 0.004(2) C58 0.035(3) 0.022(2) 0.010(2) -0.0021(18) 0.0092(18) -0.0046(19) C59 0.032(3) 0.034(3) 0.022(2) -0.010(2) 0.004(2) -0.007(2) C60 0.062(4) 0.027(3) 0.019(2) -0.001(2) 0.010(2) 0.012(2) C61 0.018(2) 0.021(3) 0.021(2) -0.0008(19) 0.0052(17) 0.0024(17) N61 0.0233(19) 0.019(2) 0.0192(19) -0.0047(16) 0.0089(15) -0.0003(15) C62 0.025(2) 0.021(3) 0.020(2) -0.0068(19) 0.0107(18) 0.0005(18) C63 0.055(3) 0.041(3) 0.026(3) -0.005(2) 0.028(2) -0.009(2) C64 0.026(2) 0.027(3) 0.025(2) 0.001(2) 0.0135(19) 0.0004(19) C65 0.025(3) 0.032(3) 0.045(3) -0.014(2) 0.015(2) 0.000(2) C66 0.021(2) 0.028(3) 0.018(2) -0.002(2) 0.0115(17) -0.0011(18) N66 0.0232(19) 0.024(2) 0.020(2) 0.0062(17) 0.0118(15) 0.0039(15) C67 0.026(2) 0.021(3) 0.027(2) 0.009(2) 0.0150(19) 0.0036(18) C68 0.033(3) 0.026(3) 0.051(3) 0.004(2) 0.021(2) -0.001(2) C69 0.030(3) 0.026(3) 0.034(3) 0.008(2) 0.016(2) 0.008(2) C70 0.036(3) 0.041(3) 0.031(3) 0.020(2) 0.022(2) 0.013(2) C71 0.037(3) 0.046(4) 0.033(3) 0.002(3) 0.010(2) 0.004(2) C72 0.048(3) 0.049(4) 0.034(3) -0.005(3) 0.015(2) -0.009(3) C73 0.036(3) 0.065(4) 0.040(3) -0.003(3) 0.015(2) -0.001(3) C74 0.042(4) 0.061(4) 0.055(4) -0.013(3) 0.015(3) 0.009(3) C75 0.048(4) 0.059(5) 0.088(5) -0.031(4) 0.019(4) -0.007(3) C76 0.031(3) 0.061(4) 0.067(4) -0.016(3) 0.014(3) -0.005(3) C77 0.055(4) 0.057(4) 0.068(5) -0.012(3) 0.033(3) 0.000(3) C81 0.017(4) 0.015(3) 0.030(4) 0.000(3) 0.005(4) 0.006(3) C82 0.029(4) 0.016(4) 0.049(5) 0.000(3) 0.012(4) -0.005(3) C83 0.044(6) 0.028(5) 0.077(7) -0.008(5) 0.046(6) -0.010(4) C84 0.065(6) 0.028(5) 0.045(6) 0.004(4) 0.039(5) 0.001(4) C85 0.053(5) 0.024(4) 0.029(5) 0.002(3) 0.020(4) 0.000(3) C86 0.025(3) 0.017(4) 0.032(4) -0.002(3) 0.010(3) 0.001(3) C87 0.042(4) 0.042(5) 0.023(4) 0.000(3) 0.010(3) 0.009(3) C82B 0.017(4) 0.015(3) 0.030(4) 0.000(3) 0.005(4) 0.006(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C1 2.240(4) . ? Sn1 C61 2.294(5) . ? Sn1 Sn2 2.9282(6) . ? Sn2 C31 2.244(4) . ? Sn2 C66 2.309(5) . ? C1 C6 1.418(5) . ? C1 C2 1.423(6) . ? C2 C3 1.395(6) . ? C2 C7 1.497(5) . ? C3 C4 1.389(5) . ? C3 H3 0.9500 . ? C4 C5 1.383(6) . ? C4 H4 0.9500 . ? C5 C6 1.401(6) . ? C5 H5 0.9500 . ? C6 C19 1.513(6) . ? C7 C8 1.414(6) . ? C7 C12 1.429(6) . ? C8 C9 1.406(5) . ? C8 C13 1.522(6) . ? C9 C10 1.378(6) . ? C9 H9 0.9500 . ? C10 C11 1.387(6) . ? C10 H10 0.9500 . ? C11 C12 1.394(6) . ? C11 H11 0.9500 . ? C12 C16 1.523(6) . ? C13 C15 1.533(6) . ? C13 C14 1.534(6) . ? C13 H13 1.0000 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C18 1.532(6) . ? C16 C17 1.540(6) . ? C16 H16 1.0000 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C24 1.407(6) . ? C19 C20 1.408(6) . ? C20 C21 1.393(6) . ? C20 C25 1.519(6) . ? C21 C22 1.395(6) . ? C21 H21 0.9500 . ? C22 C23 1.389(6) . ? C22 H22 0.9500 . ? C23 C24 1.391(6) . ? C23 H23 0.9500 . ? C24 C28 1.518(6) . ? C25 C27 1.540(6) . ? C25 C26 1.541(6) . ? C25 H25 1.0000 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C29 1.514(7) . ? C28 C30 1.523(7) . ? C28 H28 1.0000 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C36 1.417(6) . ? C31 C32 1.418(6) . ? C32 C33 1.404(6) . ? C32 C37 1.511(6) . ? C33 C34 1.388(6) . ? C33 H33 0.9500 . ? C34 C35 1.381(6) . ? C34 H34 0.9500 . ? C35 C36 1.411(6) . ? C35 H35 0.9500 . ? C36 C49 1.506(6) . ? C37 C38 1.409(6) . ? C37 C42 1.417(6) . ? C38 C39 1.392(6) . ? C38 C43 1.522(6) . ? C39 C40 1.383(6) . ? C39 H39 0.9500 . ? C40 C41 1.385(6) . ? C40 H40 0.9500 . ? C41 C42 1.405(6) . ? C41 H41 0.9500 . ? C42 C46 1.526(6) . ? C43 C45 1.535(6) . ? C43 C44 1.536(6) . ? C43 H43 1.0000 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 C48 1.527(6) . ? C46 C47 1.532(6) . ? C46 H46 1.0000 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 C50 1.411(6) . ? C49 C54 1.414(6) . ? C50 C51 1.394(6) . ? C50 C55 1.534(5) . ? C51 C52 1.383(6) . ? C51 H51 0.9500 . ? C52 C53 1.383(6) . ? C52 H52 0.9500 . ? C53 C54 1.396(6) . ? C53 H53 0.9500 . ? C54 C58 1.516(6) . ? C55 C57 1.525(6) . ? C55 C56 1.536(6) . ? C55 H55 1.0000 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 C60 1.528(7) . ? C58 C59 1.534(6) . ? C58 H58 1.0000 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 N61 1.160(5) . ? N61 C62 1.464(6) . ? C62 C63 1.520(6) . ? C62 C64 1.523(6) . ? C62 C65 1.536(6) . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 N66 1.157(6) . ? N66 C67 1.474(6) . ? C67 C69 1.527(6) . ? C67 C68 1.529(7) . ? C67 C70 1.531(6) . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 C76 1.381(8) . ? C71 C72 1.391(8) . ? C71 C77 1.508(8) . ? C72 C73 1.385(8) . ? C72 H72 0.9500 . ? C73 C74 1.373(9) . ? C73 H73 0.9500 . ? C74 C75 1.383(9) . ? C74 H74 0.9500 . ? C75 C76 1.379(9) . ? C75 H75 0.9500 . ? C76 H76 0.9500 . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? C77 H77D 0.9800 . ? C77 H77E 0.9800 . ? C77 H77F 0.9800 . ? C81 C82 1.3900 . ? C81 C86 1.3900 . ? C81 C87 1.537(8) . ? C82 C83 1.3900 . ? C82 H82 0.9500 . ? C83 C84 1.3900 . ? C83 H83 0.9500 . ? C84 C85 1.3900 . ? C84 H84 0.9500 . ? C85 C86 1.3900 . ? C85 H85 0.9500 . ? C86 H86 0.9500 . ? C87 H87A 0.9800 . ? C87 H87B 0.9800 . ? C87 H87C 0.9800 . ? C87 H87D 0.9800 . ? C87 H87E 0.9800 . ? C87 H87F 0.9800 . ? C81B C82B 1.3900 . ? C81B C86B 1.3900 . ? C81B C87B 1.512(16) . ? C82B C83B 1.3900 . ? C82B H82B 0.9500 . ? C83B C84B 1.3900 . ? C83B H83B 0.9500 . ? C84B C85B 1.3900 . ? C84B H84B 0.9500 . ? C85B C86B 1.3900 . ? C85B H85B 0.9500 . ? C86B H86B 0.9500 . ? C87B H87G 0.9800 . ? C87B H87H 0.9800 . ? C87B H87I 0.9800 . ? C87B H87J 0.9800 . ? C87B H87K 0.9800 . ? C87B H87L 0.9800 . ? C91 C92 1.3900 . ? C91 C96 1.3900 . ? C91 C97 1.555(11) . ? C92 C93 1.3900 . ? C92 H92 0.9500 . ? C93 C94 1.3900 . ? C93 H93 0.9500 . ? C94 C95 1.3900 . ? C94 H94 0.9500 . ? C95 C96 1.3900 . ? C95 H95A 0.9500 . ? C96 H96 0.9500 . ? C97 H97A 0.9800 . ? C97 H97B 0.9800 . ? C97 H97C 0.9800 . ? 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 C1 Sn1 C61 100.07(14) . . ? C1 Sn1 Sn2 110.29(10) . . ? C61 Sn1 Sn2 99.96(11) . . ? C31 Sn2 C66 100.29(15) . . ? C31 Sn2 Sn1 104.35(10) . . ? C66 Sn2 Sn1 101.13(10) . . ? C6 C1 C2 116.4(4) . . ? C6 C1 Sn1 126.2(3) . . ? C2 C1 Sn1 115.1(3) . . ? C3 C2 C1 121.2(4) . . ? C3 C2 C7 117.9(4) . . ? C1 C2 C7 120.6(3) . . ? C4 C3 C2 121.1(4) . . ? C4 C3 H3 119.5 . . ? C2 C3 H3 119.5 . . ? C5 C4 C3 118.9(4) . . ? C5 C4 H4 120.5 . . ? C3 C4 H4 120.5 . . ? C4 C5 C6 121.1(4) . . ? C4 C5 H5 119.5 . . ? C6 C5 H5 119.5 . . ? C5 C6 C1 121.2(4) . . ? C5 C6 C19 114.3(3) . . ? C1 C6 C19 124.3(3) . . ? C8 C7 C12 120.2(4) . . ? C8 C7 C2 120.6(4) . . ? C12 C7 C2 119.1(4) . . ? C9 C8 C7 118.4(4) . . ? C9 C8 C13 119.6(4) . . ? C7 C8 C13 122.0(3) . . ? C10 C9 C8 121.5(4) . . ? C10 C9 H9 119.3 . . ? C8 C9 H9 119.3 . . ? C9 C10 C11 120.1(4) . . ? C9 C10 H10 120.0 . . ? C11 C10 H10 120.0 . . ? C10 C11 C12 121.3(4) . . ? C10 C11 H11 119.4 . . ? C12 C11 H11 119.4 . . ? C11 C12 C7 118.6(4) . . ? C11 C12 C16 120.3(4) . . ? C7 C12 C16 121.1(4) . . ? C8 C13 C15 110.7(4) . . ? C8 C13 C14 114.1(4) . . ? C15 C13 C14 107.7(4) . . ? C8 C13 H13 108.1 . . ? C15 C13 H13 108.1 . . ? C14 C13 H13 108.1 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C12 C16 C18 110.6(4) . . ? C12 C16 C17 113.6(4) . . ? C18 C16 C17 109.7(4) . . ? C12 C16 H16 107.6 . . ? C18 C16 H16 107.6 . . ? C17 C16 H16 107.6 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C24 C19 C20 120.8(4) . . ? C24 C19 C6 120.6(4) . . ? C20 C19 C6 118.2(4) . . ? C21 C20 C19 118.4(4) . . ? C21 C20 C25 118.9(4) . . ? C19 C20 C25 122.8(4) . . ? C20 C21 C22 121.5(4) . . ? C20 C21 H21 119.3 . . ? C22 C21 H21 119.3 . . ? C23 C22 C21 119.2(4) . . ? C23 C22 H22 120.4 . . ? C21 C22 H22 120.4 . . ? C22 C23 C24 121.3(4) . . ? C22 C23 H23 119.3 . . ? C24 C23 H23 119.3 . . ? C23 C24 C19 118.8(4) . . ? C23 C24 C28 120.1(4) . . ? C19 C24 C28 121.1(4) . . ? C20 C25 C27 111.5(3) . . ? C20 C25 C26 112.1(4) . . ? C27 C25 C26 109.2(4) . . ? C20 C25 H25 108.0 . . ? C27 C25 H25 108.0 . . ? C26 C25 H25 108.0 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C29 C28 C24 112.4(4) . . ? C29 C28 C30 109.0(5) . . ? C24 C28 C30 112.4(4) . . ? C29 C28 H28 107.6 . . ? C24 C28 H28 107.6 . . ? C30 C28 H28 107.6 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C36 C31 C32 116.8(3) . . ? C36 C31 Sn2 125.0(3) . . ? C32 C31 Sn2 116.5(3) . . ? C33 C32 C31 120.8(4) . . ? C33 C32 C37 114.5(4) . . ? C31 C32 C37 124.5(3) . . ? C34 C33 C32 121.0(4) . . ? C34 C33 H33 119.5 . . ? C32 C33 H33 119.5 . . ? C35 C34 C33 119.4(4) . . ? C35 C34 H34 120.3 . . ? C33 C34 H34 120.3 . . ? C34 C35 C36 120.6(4) . . ? C34 C35 H35 119.7 . . ? C36 C35 H35 119.7 . . ? C35 C36 C31 121.0(4) . . ? C35 C36 C49 114.0(4) . . ? C31 C36 C49 124.6(3) . . ? C38 C37 C42 120.6(4) . . ? C38 C37 C32 121.2(4) . . ? C42 C37 C32 118.0(4) . . ? C39 C38 C37 118.9(4) . . ? C39 C38 C43 119.6(4) . . ? C37 C38 C43 121.5(4) . . ? C40 C39 C38 121.1(4) . . ? C40 C39 H39 119.4 . . ? C38 C39 H39 119.4 . . ? C39 C40 C41 120.2(4) . . ? C39 C40 H40 119.9 . . ? C41 C40 H40 119.9 . . ? C40 C41 C42 120.9(4) . . ? C40 C41 H41 119.5 . . ? C42 C41 H41 119.5 . . ? C41 C42 C37 118.3(4) . . ? C41 C42 C46 119.3(4) . . ? C37 C42 C46 122.4(4) . . ? C38 C43 C45 113.2(3) . . ? C38 C43 C44 113.5(4) . . ? C45 C43 C44 107.5(4) . . ? C38 C43 H43 107.5 . . ? C45 C43 H43 107.5 . . ? C44 C43 H43 107.5 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C43 C45 H45A 109.5 . . ? C43 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C43 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C42 C46 C48 111.7(4) . . ? C42 C46 C47 113.7(4) . . ? C48 C46 C47 110.1(4) . . ? C42 C46 H46 107.0 . . ? C48 C46 H46 107.0 . . ? C47 C46 H46 107.0 . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C46 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C46 C48 H48A 109.5 . . ? C46 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C46 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C50 C49 C54 119.5(4) . . ? C50 C49 C36 118.9(3) . . ? C54 C49 C36 121.2(4) . . ? C51 C50 C49 119.5(4) . . ? C51 C50 C55 119.1(4) . . ? C49 C50 C55 121.4(4) . . ? C52 C51 C50 121.0(4) . . ? C52 C51 H51 119.5 . . ? C50 C51 H51 119.5 . . ? C51 C52 C53 119.7(4) . . ? C51 C52 H52 120.2 . . ? C53 C52 H52 120.2 . . ? C52 C53 C54 121.3(4) . . ? C52 C53 H53 119.4 . . ? C54 C53 H53 119.4 . . ? C53 C54 C49 119.0(4) . . ? C53 C54 C58 119.9(4) . . ? C49 C54 C58 121.1(4) . . ? C57 C55 C50 110.6(3) . . ? C57 C55 C56 111.2(4) . . ? C50 C55 C56 111.9(4) . . ? C57 C55 H55 107.6 . . ? C50 C55 H55 107.6 . . ? C56 C55 H55 107.6 . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C55 C57 H57A 109.5 . . ? C55 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C55 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C54 C58 C60 111.9(4) . . ? C54 C58 C59 111.0(4) . . ? C60 C58 C59 110.5(4) . . ? C54 C58 H58 107.8 . . ? C60 C58 H58 107.8 . . ? C59 C58 H58 107.8 . . ? C58 C59 H59A 109.5 . . ? C58 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C58 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C58 C60 H60A 109.5 . . ? C58 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C58 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? N61 C61 Sn1 154.8(4) . . ? C61 N61 C62 171.5(4) . . ? N61 C62 C63 108.6(4) . . ? N61 C62 C64 107.9(4) . . ? C63 C62 C64 111.1(4) . . ? N61 C62 C65 106.5(3) . . ? C63 C62 C65 111.5(4) . . ? C64 C62 C65 111.1(4) . . ? C62 C63 H63A 109.5 . . ? C62 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C62 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C62 C64 H64A 109.5 . . ? C62 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C62 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C62 C65 H65A 109.5 . . ? C62 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C62 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? N66 C66 Sn2 154.6(4) . . ? C66 N66 C67 168.4(4) . . ? N66 C67 C69 106.6(3) . . ? N66 C67 C68 107.0(4) . . ? C69 C67 C68 111.9(4) . . ? N66 C67 C70 108.6(4) . . ? C69 C67 C70 111.1(4) . . ? C68 C67 C70 111.4(4) . . ? C67 C68 H68A 109.5 . . ? C67 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C67 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C67 C69 H69A 109.5 . . ? C67 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C67 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C67 C70 H70A 109.5 . . ? C67 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C67 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C76 C71 C72 118.0(5) . . ? C76 C71 C77 121.2(5) . . ? C72 C71 C77 120.7(5) . . ? C73 C72 C71 120.7(6) . . ? C73 C72 H72 119.7 . . ? C71 C72 H72 119.7 . . ? C74 C73 C72 120.6(6) . . ? C74 C73 H73 119.7 . . ? C72 C73 H73 119.7 . . ? C73 C74 C75 119.0(6) . . ? C73 C74 H74 120.5 . . ? C75 C74 H74 120.5 . . ? C76 C75 C74 120.4(6) . . ? C76 C75 H75 119.8 . . ? C74 C75 H75 119.8 . . ? C75 C76 C71 121.2(6) . . ? C75 C76 H76 119.4 . . ? C71 C76 H76 119.4 . . ? C71 C77 H77A 109.5 . . ? C71 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C71 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C71 C77 H77D 109.5 . . ? H77A C77 H77D 141.1 . . ? H77B C77 H77D 56.3 . . ? H77C C77 H77D 56.3 . . ? C71 C77 H77E 109.5 . . ? H77A C77 H77E 56.3 . . ? H77B C77 H77E 141.1 . . ? H77C C77 H77E 56.3 . . ? H77D C77 H77E 109.5 . . ? C71 C77 H77F 109.5 . . ? H77A C77 H77F 56.3 . . ? H77B C77 H77F 56.3 . . ? H77C C77 H77F 141.1 . . ? H77D C77 H77F 109.5 . . ? H77E C77 H77F 109.5 . . ? C82 C81 C86 120.0 . . ? C82 C81 C87 120.1(4) . . ? C86 C81 C87 119.9(4) . . ? C81 C82 C83 120.0 . . ? C81 C82 H82 120.0 . . ? C83 C82 H82 120.0 . . ? C84 C83 C82 120.0 . . ? C84 C83 H83 120.0 . . ? C82 C83 H83 120.0 . . ? C83 C84 C85 120.0 . . ? C83 C84 H84 120.0 . . ? C85 C84 H84 120.0 . . ? C86 C85 C84 120.0 . . ? C86 C85 H85 120.0 . . ? C84 C85 H85 120.0 . . ? C85 C86 C81 120.0 . . ? C85 C86 H86 120.0 . . ? C81 C86 H86 120.0 . . ? C81 C87 H87A 109.5 . . ? C81 C87 H87B 109.5 . . ? H87A C87 H87B 109.5 . . ? C81 C87 H87C 109.5 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? C81 C87 H87D 109.5 . . ? H87A C87 H87D 141.1 . . ? H87B C87 H87D 56.3 . . ? H87C C87 H87D 56.3 . . ? C81 C87 H87E 109.5 . . ? H87A C87 H87E 56.3 . . ? H87B C87 H87E 141.1 . . ? H87C C87 H87E 56.3 . . ? H87D C87 H87E 109.5 . . ? C81 C87 H87F 109.5 . . ? H87A C87 H87F 56.3 . . ? H87B C87 H87F 56.3 . . ? H87C C87 H87F 141.1 . . ? H87D C87 H87F 109.5 . . ? H87E C87 H87F 109.5 . . ? C82B C81B C86B 120.0 . . ? C82B C81B C87B 119.9(7) . . ? C86B C81B C87B 120.1(7) . . ? C83B C82B C81B 120.0 . . ? C83B C82B H82B 120.0 . . ? C81B C82B H82B 120.0 . . ? C84B C83B C82B 120.0 . . ? C84B C83B H83B 120.0 . . ? C82B C83B H83B 120.0 . . ? C83B C84B C85B 120.0 . . ? C83B C84B H84B 120.0 . . ? C85B C84B H84B 120.0 . . ? C86B C85B C84B 120.0 . . ? C86B C85B H85B 120.0 . . ? C84B C85B H85B 120.0 . . ? C85B C86B C81B 120.0 . . ? C85B C86B H86B 120.0 . . ? C81B C86B H86B 120.0 . . ? C81B C87B H87G 109.5 . . ? C81B C87B H87H 109.5 . . ? H87G C87B H87H 109.5 . . ? C81B C87B H87I 109.5 . . ? H87G C87B H87I 109.5 . . ? H87H C87B H87I 109.5 . . ? C81B C87B H87J 109.5 . . ? H87G C87B H87J 141.1 . . ? H87H C87B H87J 56.3 . . ? H87I C87B H87J 56.3 . . ? C81B C87B H87K 109.5 . . ? H87G C87B H87K 56.3 . . ? H87H C87B H87K 141.1 . . ? H87I C87B H87K 56.3 . . ? H87J C87B H87K 109.5 . . ? C81B C87B H87L 109.5 . . ? H87G C87B H87L 56.3 . . ? H87H C87B H87L 56.3 . . ? H87I C87B H87L 141.1 . . ? H87J C87B H87L 109.5 . . ? H87K C87B H87L 109.5 . . ? C92 C91 C96 120.0 . . ? C92 C91 C97 118.2(5) . . ? C96 C91 C97 121.7(5) . . ? C93 C92 C91 120.0 . . ? C93 C92 H92 120.0 . . ? C91 C92 H92 120.0 . . ? C92 C93 C94 120.0 . . ? C92 C93 H93 120.0 . . ? C94 C93 H93 120.0 . . ? C95 C94 C93 120.0 . . ? C95 C94 H94 120.0 . . ? C93 C94 H94 120.0 . . ? C94 C95 C96 120.0 . . ? C94 C95 H95A 120.0 . . ? C96 C95 H95A 120.0 . . ? C95 C96 C91 120.0 . . ? C95 C96 H96 120.0 . . ? C91 C96 H96 120.0 . . ? C91 C97 H97A 109.5 . . ? C91 C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? C91 C97 H97C 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? 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 C1 Sn1 Sn2 C31 159.53(15) . . . . ? C61 Sn1 Sn2 C31 54.81(15) . . . . ? C1 Sn1 Sn2 C66 55.75(16) . . . . ? C61 Sn1 Sn2 C66 -48.98(16) . . . . ? C61 Sn1 C1 C6 -24.1(4) . . . . ? Sn2 Sn1 C1 C6 -128.7(3) . . . . ? C61 Sn1 C1 C2 174.0(3) . . . . ? Sn2 Sn1 C1 C2 69.4(3) . . . . ? C6 C1 C2 C3 3.0(6) . . . . ? Sn1 C1 C2 C3 166.7(3) . . . . ? C6 C1 C2 C7 -171.8(4) . . . . ? Sn1 C1 C2 C7 -8.0(5) . . . . ? C1 C2 C3 C4 -0.5(6) . . . . ? C7 C2 C3 C4 174.4(4) . . . . ? C2 C3 C4 C5 -1.0(6) . . . . ? C3 C4 C5 C6 0.0(6) . . . . ? C4 C5 C6 C1 2.6(6) . . . . ? C4 C5 C6 C19 -171.3(4) . . . . ? C2 C1 C6 C5 -4.0(6) . . . . ? Sn1 C1 C6 C5 -165.7(3) . . . . ? C2 C1 C6 C19 169.3(4) . . . . ? Sn1 C1 C6 C19 7.6(6) . . . . ? C3 C2 C7 C8 81.0(5) . . . . ? C1 C2 C7 C8 -104.1(5) . . . . ? C3 C2 C7 C12 -94.6(5) . . . . ? C1 C2 C7 C12 80.3(5) . . . . ? C12 C7 C8 C9 -2.6(6) . . . . ? C2 C7 C8 C9 -178.1(4) . . . . ? C12 C7 C8 C13 174.7(4) . . . . ? C2 C7 C8 C13 -0.9(6) . . . . ? C7 C8 C9 C10 1.0(6) . . . . ? C13 C8 C9 C10 -176.3(4) . . . . ? C8 C9 C10 C11 0.4(7) . . . . ? C9 C10 C11 C12 -0.3(7) . . . . ? C10 C11 C12 C7 -1.3(6) . . . . ? C10 C11 C12 C16 175.8(4) . . . . ? C8 C7 C12 C11 2.7(6) . . . . ? C2 C7 C12 C11 178.3(4) . . . . ? C8 C7 C12 C16 -174.4(4) . . . . ? C2 C7 C12 C16 1.3(6) . . . . ? C9 C8 C13 C15 81.3(5) . . . . ? C7 C8 C13 C15 -96.0(5) . . . . ? C9 C8 C13 C14 -40.4(6) . . . . ? C7 C8 C13 C14 142.4(4) . . . . ? C11 C12 C16 C18 -88.8(5) . . . . ? C7 C12 C16 C18 88.3(5) . . . . ? C11 C12 C16 C17 35.1(6) . . . . ? C7 C12 C16 C17 -147.9(4) . . . . ? C5 C6 C19 C24 -87.8(5) . . . . ? C1 C6 C19 C24 98.5(5) . . . . ? C5 C6 C19 C20 85.3(5) . . . . ? C1 C6 C19 C20 -88.4(5) . . . . ? C24 C19 C20 C21 0.7(6) . . . . ? C6 C19 C20 C21 -172.4(3) . . . . ? C24 C19 C20 C25 179.7(4) . . . . ? C6 C19 C20 C25 6.7(5) . . . . ? C19 C20 C21 C22 0.6(6) . . . . ? C25 C20 C21 C22 -178.5(4) . . . . ? C20 C21 C22 C23 -1.1(6) . . . . ? C21 C22 C23 C24 0.3(6) . . . . ? C22 C23 C24 C19 0.9(6) . . . . ? C22 C23 C24 C28 -179.3(4) . . . . ? C20 C19 C24 C23 -1.4(6) . . . . ? C6 C19 C24 C23 171.4(4) . . . . ? C20 C19 C24 C28 178.8(4) . . . . ? C6 C19 C24 C28 -8.3(6) . . . . ? C21 C20 C25 C27 59.0(5) . . . . ? C19 C20 C25 C27 -120.1(4) . . . . ? C21 C20 C25 C26 -63.8(5) . . . . ? C19 C20 C25 C26 117.1(4) . . . . ? C23 C24 C28 C29 41.1(6) . . . . ? C19 C24 C28 C29 -139.1(5) . . . . ? C23 C24 C28 C30 -82.3(5) . . . . ? C19 C24 C28 C30 97.5(5) . . . . ? C66 Sn2 C31 C36 -24.4(3) . . . . ? Sn1 Sn2 C31 C36 -128.8(3) . . . . ? C66 Sn2 C31 C32 170.8(3) . . . . ? Sn1 Sn2 C31 C32 66.4(3) . . . . ? C36 C31 C32 C33 4.1(6) . . . . ? Sn2 C31 C32 C33 170.2(3) . . . . ? C36 C31 C32 C37 -171.1(4) . . . . ? Sn2 C31 C32 C37 -5.0(5) . . . . ? C31 C32 C33 C34 1.0(6) . . . . ? C37 C32 C33 C34 176.6(4) . . . . ? C32 C33 C34 C35 -3.1(6) . . . . ? C33 C34 C35 C36 0.1(6) . . . . ? C34 C35 C36 C31 5.2(6) . . . . ? C34 C35 C36 C49 -168.0(4) . . . . ? C32 C31 C36 C35 -7.1(6) . . . . ? Sn2 C31 C36 C35 -171.9(3) . . . . ? C32 C31 C36 C49 165.3(4) . . . . ? Sn2 C31 C36 C49 0.6(5) . . . . ? C33 C32 C37 C38 78.4(5) . . . . ? C31 C32 C37 C38 -106.1(5) . . . . ? C33 C32 C37 C42 -96.5(5) . . . . ? C31 C32 C37 C42 78.9(5) . . . . ? C42 C37 C38 C39 2.2(6) . . . . ? C32 C37 C38 C39 -172.6(4) . . . . ? C42 C37 C38 C43 179.9(4) . . . . ? C32 C37 C38 C43 5.0(6) . . . . ? C37 C38 C39 C40 -2.0(6) . . . . ? C43 C38 C39 C40 -179.7(4) . . . . ? C38 C39 C40 C41 0.5(6) . . . . ? C39 C40 C41 C42 0.8(6) . . . . ? C40 C41 C42 C37 -0.6(6) . . . . ? C40 C41 C42 C46 175.3(4) . . . . ? C38 C37 C42 C41 -0.9(6) . . . . ? C32 C37 C42 C41 174.1(4) . . . . ? C38 C37 C42 C46 -176.8(4) . . . . ? C32 C37 C42 C46 -1.7(6) . . . . ? C39 C38 C43 C45 91.4(5) . . . . ? C37 C38 C43 C45 -86.2(5) . . . . ? C39 C38 C43 C44 -31.5(5) . . . . ? C37 C38 C43 C44 150.9(4) . . . . ? C41 C42 C46 C48 -82.1(5) . . . . ? C37 C42 C46 C48 93.7(5) . . . . ? C41 C42 C46 C47 43.3(5) . . . . ? C37 C42 C46 C47 -140.9(4) . . . . ? C35 C36 C49 C50 92.1(4) . . . . ? C31 C36 C49 C50 -80.8(5) . . . . ? C35 C36 C49 C54 -80.6(5) . . . . ? C31 C36 C49 C54 106.5(5) . . . . ? C54 C49 C50 C51 2.2(6) . . . . ? C36 C49 C50 C51 -170.6(4) . . . . ? C54 C49 C50 C55 179.5(4) . . . . ? C36 C49 C50 C55 6.7(6) . . . . ? C49 C50 C51 C52 0.9(6) . . . . ? C55 C50 C51 C52 -176.4(4) . . . . ? C50 C51 C52 C53 -2.4(7) . . . . ? C51 C52 C53 C54 0.7(6) . . . . ? C52 C53 C54 C49 2.5(6) . . . . ? C52 C53 C54 C58 -176.7(4) . . . . ? C50 C49 C54 C53 -3.9(6) . . . . ? C36 C49 C54 C53 168.8(4) . . . . ? C50 C49 C54 C58 175.3(4) . . . . ? C36 C49 C54 C58 -12.0(6) . . . . ? C51 C50 C55 C57 74.4(5) . . . . ? C49 C50 C55 C57 -102.9(5) . . . . ? C51 C50 C55 C56 -50.2(5) . . . . ? C49 C50 C55 C56 132.5(4) . . . . ? C53 C54 C58 C60 -81.9(5) . . . . ? C49 C54 C58 C60 99.0(5) . . . . ? C53 C54 C58 C59 42.1(5) . . . . ? C49 C54 C58 C59 -137.1(4) . . . . ? C1 Sn1 C61 N61 144.3(8) . . . . ? Sn2 Sn1 C61 N61 -102.8(8) . . . . ? Sn1 C61 N61 C62 -2(3) . . . . ? C61 N61 C62 C63 177(3) . . . . ? C61 N61 C62 C64 -62(3) . . . . ? C61 N61 C62 C65 57(3) . . . . ? C31 Sn2 C66 N66 148.8(8) . . . . ? Sn1 Sn2 C66 N66 -104.2(8) . . . . ? Sn2 C66 N66 C67 -21(3) . . . . ? C66 N66 C67 C69 87(2) . . . . ? C66 N66 C67 C68 -33(2) . . . . ? C66 N66 C67 C70 -153.7(19) . . . . ? C76 C71 C72 C73 0.3(9) . . . . ? C77 C71 C72 C73 -179.4(6) . . . . ? C71 C72 C73 C74 -0.5(9) . . . . ? C72 C73 C74 C75 -0.7(10) . . . . ? C73 C74 C75 C76 2.1(11) . . . . ? C74 C75 C76 C71 -2.5(12) . . . . ? C72 C71 C76 C75 1.2(10) . . . . ? C77 C71 C76 C75 -179.1(7) . . . . ? C86 C81 C82 C83 0.0 . . . . ? C87 C81 C82 C83 178.8(6) . . . . ? C81 C82 C83 C84 0.0 . . . . ? C82 C83 C84 C85 0.0 . . . . ? C83 C84 C85 C86 0.0 . . . . ? C84 C85 C86 C81 0.0 . . . . ? C82 C81 C86 C85 0.0 . . . . ? C87 C81 C86 C85 -178.8(6) . . . . ? C86B C81B C82B C83B 0.0 . . . . ? C87B C81B C82B C83B -179.1(16) . . . . ? C81B C82B C83B C84B 0.0 . . . . ? C82B C83B C84B C85B 0.0 . . . . ? C83B C84B C85B C86B 0.0 . . . . ? C84B C85B C86B C81B 0.0 . . . . ? C82B C81B C86B C85B 0.0 . . . . ? C87B C81B C86B C85B 179.1(17) . . . . ? C96 C91 C92 C93 0.0 . . . . ? C97 C91 C92 C93 177.3(7) . . . . ? C91 C92 C93 C94 0.0 . . . . ? C92 C93 C94 C95 0.0 . . . . ? C93 C94 C95 C96 0.0 . . . . ? C94 C95 C96 C91 0.0 . . . . ? C92 C91 C96 C95 0.0 . . . . ? C97 C91 C96 C95 -177.2(8) . . . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 25.25 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 1.107 _refine_diff_density_min -1.347 _refine_diff_density_rms 0.107