# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name _publ_author_address _publ_author_footnote 'Claudia Nickl' ; Institut f\"ur Anorganische Chemie Universit\"at T\"ubingen Auf der Morgenstelle 18, D-72076 T\"ubingen, Germany ; . 'Klaus Eichele' ; Institut f\"ur Anorganische Chemie Universit\"at T\"ubingen Auf der Morgenstelle 18, D-72076 T\"ubingen, Germany ; . 'Lars Wesemann' ; Institut f\"ur Anorganische Chemie Universit\"at T\"ubingen Auf der Morgenstelle 18, D-72076 T\"ubingen, Germany ; . _publ_contact_author_name 'Lars Wesemann' _publ_contact_author_address ; Institut f\"ur Anorganische Chemie Universit\"at T\"ubingen Auf der Morgenstelle 18, D-72076 T\"ubingen, Germany. ; _publ_contact_author_email lars.wesemann@uni-tuebingen.de _publ_contact_author_fax '(+49) 7071-29-2436' _publ_contact_author_phone '(+49) 7071-29-76227' _publ_section_title ; 1,2-Distanna-closo-dodecaborate - A Rare Example of a 1,2-Distannylene Ligand in Transition Metal Chemistry ; # Attachment '- neucompound2_c68.cif' # Compound 2 #TrackingRef '- neucompound2_c68.cif' _audit_update_record ; 2011-01-25 # Formatted by publCIF ; #======================================== #Project name c68 data_Compound2 _database_code_depnum_ccdc_archive 'CCDC 827364' #TrackingRef '- neucompound2_c68.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H64 B20 Cl2 N2 Sn4' _chemical_formula_weight 1070.57 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' B B 0.0013 0.0007 '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' Cl Cl 0.1484 0.1585 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.5534(7) _cell_length_b 15.7761(12) _cell_length_c 16.5730(13) _cell_angle_alpha 90.417(6) _cell_angle_beta 101.725(6) _cell_angle_gamma 104.461(6) _cell_volume 2116.3(3) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 18602 _cell_measurement_theta_min 2.16 _cell_measurement_theta_max 27.1 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.680 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1040 _exptl_absorpt_coefficient_mu 2.477 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.5983 _exptl_absorpt_correction_T_max 0.8309 _exptl_absorpt_process_details ; X-RED 1.31, Data Reduction for STAD4 and IPDS; X-Shape 2.07, Crystal optimization for absorption correction, Stoe & Cie, Darmstadt, 2005. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Stoe IPDS 2T' _diffrn_measurement_method 'OMEGA SCANS' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30667 _diffrn_reflns_av_R_equivalents 0.0470 _diffrn_reflns_av_sigmaI/netI 0.0337 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 5.68 _diffrn_reflns_theta_max 26.37 _reflns_number_total 8567 _reflns_number_gt 7298 _reflns_threshold_expression >2sigma(I) _computing_data_collection X-Area _computing_cell_refinement X-Area _computing_data_reduction X-Area _computing_structure_solution SHELXS-97 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond Version 3.1e' _computing_publication_material ? _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^)+(0.0158P)^2^+3.5060P] 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 8567 _refine_ls_number_parameters 415 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0410 _refine_ls_R_factor_gt 0.0302 _refine_ls_wR_factor_ref 0.0549 _refine_ls_wR_factor_gt 0.0525 _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_restrained_S_all 1.057 _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 Sn3 Sn 0.46484(3) 0.082444(14) 0.869055(14) 0.01952(6) Uani 1 1 d . . . Sn2 Sn -0.21854(3) -0.066256(15) 0.906177(15) 0.02249(6) Uani 1 1 d . . . Sn1 Sn 0.06630(3) -0.069892(14) 0.852157(15) 0.02073(6) Uani 1 1 d . . . Sn4 Sn 0.78092(3) 0.190555(16) 0.880480(17) 0.02738(6) Uani 1 1 d . . . C1 C 0.3284(4) -0.0460(2) 0.8875(2) 0.0232(7) Uani 1 1 d . . . H1A H 0.3572 -0.0568 0.9456 0.028 Uiso 1 1 calc R . . H1B H 0.3627 -0.0880 0.8566 0.028 Uiso 1 1 calc R . . B3 B -0.1363(5) -0.2057(2) 0.8527(3) 0.0238(8) Uani 1 1 d . . . H3 H -0.1058 -0.2494 0.9015 0.029 Uiso 1 1 calc R . . B6 B -0.1377(5) -0.0177(2) 0.7608(2) 0.0213(8) Uani 1 1 d . . . H6 H -0.1087 0.0535 0.7537 0.026 Uiso 1 1 calc R . . B7 B -0.3390(5) -0.1918(2) 0.8120(2) 0.0231(8) Uani 1 1 d . . . H7 H -0.4380 -0.2272 0.8418 0.028 Uiso 1 1 calc R . . B11 B -0.3388(5) -0.0856(3) 0.7606(2) 0.0224(8) Uani 1 1 d . . . H11 H -0.4367 -0.0510 0.7570 0.027 Uiso 1 1 calc R . . B5 B -0.0368(5) -0.0884(2) 0.7099(2) 0.0227(8) Uani 1 1 d . . . H5 H 0.0589 -0.0580 0.6760 0.027 Uiso 1 1 calc R . . B4 B -0.0361(5) -0.1951(2) 0.7627(3) 0.0258(9) Uani 1 1 d . . . H4 H 0.0604 -0.2295 0.7612 0.031 Uiso 1 1 calc R . . B10 B -0.2453(5) -0.0894(3) 0.6744(3) 0.0240(8) Uani 1 1 d . . . H10 H -0.2847 -0.0601 0.6162 0.029 Uiso 1 1 calc R . . B16 B 0.5366(5) 0.2178(2) 0.9489(3) 0.0224(8) Uani 1 1 d . . . H16 H 0.5603 0.2136 1.0164 0.027 Uiso 1 1 calc R . . B13 B 0.5202(5) 0.1625(2) 0.7530(2) 0.0239(8) Uani 1 1 d . . . H13 H 0.5333 0.1243 0.7000 0.029 Uiso 1 1 calc R . . B21 B 0.6436(5) 0.3037(2) 0.8957(2) 0.0237(8) Uani 1 1 d . . . H21 H 0.7451 0.3537 0.9344 0.028 Uiso 1 1 calc R . . B17 B 0.6358(5) 0.2724(3) 0.7847(3) 0.0254(8) Uani 1 1 d . . . H17 H 0.7321 0.3016 0.7508 0.031 Uiso 1 1 calc R . . B15 B 0.3214(5) 0.1862(2) 0.8870(2) 0.0225(8) Uani 1 1 d . . . H15 H 0.2186 0.1593 0.9177 0.027 Uiso 1 1 calc R . . B14 B 0.3130(5) 0.1546(3) 0.7749(2) 0.0227(8) Uani 1 1 d . . . H14 H 0.2044 0.1080 0.7373 0.027 Uiso 1 1 calc R . . B20 B 0.4371(5) 0.2965(2) 0.9048(2) 0.0228(8) Uani 1 1 d . . . H20 H 0.4071 0.3415 0.9468 0.027 Uiso 1 1 calc R . . B18 B 0.4229(5) 0.2483(2) 0.7336(2) 0.0246(8) Uani 1 1 d . . . H18 H 0.3838 0.2630 0.6689 0.030 Uiso 1 1 calc R . . B19 B 0.3038(5) 0.2598(3) 0.8074(3) 0.0244(8) Uani 1 1 d . . . H19 H 0.1878 0.2796 0.7888 0.029 Uiso 1 1 calc R . . B22 B 0.5031(5) 0.3330(3) 0.8129(3) 0.0251(8) Uani 1 1 d . . . H22 H 0.5204 0.4022 0.7980 0.030 Uiso 1 1 calc R . . B9 B -0.1842(5) -0.1884(3) 0.6729(3) 0.0278(9) Uani 1 1 d . . . H9 H -0.1810 -0.2205 0.6143 0.033 Uiso 1 1 calc R . . B12 B -0.3723(5) -0.1860(3) 0.7036(3) 0.0257(8) Uani 1 1 d . . . H12 H -0.4956 -0.2161 0.6655 0.031 Uiso 1 1 calc R . . B8 B -0.2457(5) -0.2517(3) 0.7539(3) 0.0270(9) Uani 1 1 d . . . H8 H -0.2856 -0.3236 0.7453 0.032 Uiso 1 1 calc R . . N1 N 0.8565(4) 0.1903(2) 0.53207(17) 0.0254(6) Uani 1 1 d . . . C15 C 1.0366(6) 0.3359(3) 0.6052(3) 0.0466(11) Uani 1 1 d . . . H15A H 1.0982 0.3927 0.5940 0.070 Uiso 1 1 calc R . . H15B H 1.1093 0.3070 0.6396 0.070 Uiso 1 1 calc R . . H15C H 0.9517 0.3423 0.6330 0.070 Uiso 1 1 calc R . . C14 C 0.9586(5) 0.2818(2) 0.5249(2) 0.0326(8) Uani 1 1 d . . . H14A H 0.8888 0.3130 0.4902 0.039 Uiso 1 1 calc R . . H14B H 1.0458 0.2775 0.4969 0.039 Uiso 1 1 calc R . . C12 C 0.7878(5) 0.1500(3) 0.4444(2) 0.0301(8) Uani 1 1 d . . . H12A H 0.7280 0.1881 0.4132 0.036 Uiso 1 1 calc R . . H12B H 0.8797 0.1481 0.4190 0.036 Uiso 1 1 calc R . . C10 C 0.9630(5) 0.1372(3) 0.5828(2) 0.0358(9) Uani 1 1 d . . . H10A H 1.0084 0.1666 0.6372 0.043 Uiso 1 1 calc R . . H10B H 0.8927 0.0803 0.5897 0.043 Uiso 1 1 calc R . . C11 C 1.1032(5) 0.1232(3) 0.5468(3) 0.0407(10) Uani 1 1 d . . . H11A H 1.1633 0.0894 0.5828 0.061 Uiso 1 1 calc R . . H11B H 1.1758 0.1790 0.5410 0.061 Uiso 1 1 calc R . . H11C H 1.0600 0.0924 0.4936 0.061 Uiso 1 1 calc R . . C13 C 0.6741(5) 0.0587(3) 0.4376(3) 0.0423(10) Uani 1 1 d . . . H13A H 0.6362 0.0384 0.3805 0.063 Uiso 1 1 calc R . . H13B H 0.5811 0.0599 0.4613 0.063 Uiso 1 1 calc R . . H13C H 0.7329 0.0198 0.4667 0.063 Uiso 1 1 calc R . . C16 C 0.7182(5) 0.1915(3) 0.5766(3) 0.0456(11) Uani 1 1 d . . . H16A H 0.6566 0.1316 0.5802 0.055 Uiso 1 1 calc R . . H16B H 0.7669 0.2163 0.6325 0.055 Uiso 1 1 calc R . . C17 C 0.6004(6) 0.2423(5) 0.5367(3) 0.0729(19) Uani 1 1 d . . . H17A H 0.5170 0.2395 0.5683 0.109 Uiso 1 1 calc R . . H17B H 0.5494 0.2176 0.4817 0.109 Uiso 1 1 calc R . . H17C H 0.6592 0.3023 0.5346 0.109 Uiso 1 1 calc R . . N2 N 0.8149(3) 0.45741(17) 0.16429(17) 0.0185(6) Uani 1 1 d . . . C22 C 0.8139(4) 0.4665(2) 0.2553(2) 0.0257(7) Uani 1 1 d . . . H22A H 0.9213 0.5019 0.2837 0.031 Uiso 1 1 calc R . . H22B H 0.7330 0.4983 0.2614 0.031 Uiso 1 1 calc R . . C24 C 0.8382(4) 0.5496(2) 0.1344(2) 0.0245(7) Uani 1 1 d . . . H24A H 0.7454 0.5714 0.1421 0.029 Uiso 1 1 calc R . . H24B H 0.9371 0.5870 0.1689 0.029 Uiso 1 1 calc R . . C25 C 0.8526(5) 0.5579(3) 0.0453(2) 0.0331(9) Uani 1 1 d . . . H25A H 0.8674 0.6182 0.0322 0.050 Uiso 1 1 calc R . . H25B H 0.7538 0.5228 0.0102 0.050 Uiso 1 1 calc R . . H25C H 0.9458 0.5380 0.0370 0.050 Uiso 1 1 calc R . . C21 C 0.5007(4) 0.4227(3) 0.1242(3) 0.0329(9) Uani 1 1 d . . . H21A H 0.4061 0.3809 0.0926 0.049 Uiso 1 1 calc R . . H21B H 0.5051 0.4798 0.1035 0.049 Uiso 1 1 calc R . . H21C H 0.4926 0.4242 0.1811 0.049 Uiso 1 1 calc R . . C20 C 0.6554(4) 0.3965(2) 0.1170(2) 0.0239(7) Uani 1 1 d . . . H20A H 0.6602 0.3936 0.0591 0.029 Uiso 1 1 calc R . . H20B H 0.6477 0.3381 0.1365 0.029 Uiso 1 1 calc R . . C27 C 1.1250(5) 0.4720(3) 0.1860(3) 0.0394(10) Uani 1 1 d . . . H27A H 1.2036 0.4419 0.1746 0.059 Uiso 1 1 calc R . . H27B H 1.1391 0.4812 0.2447 0.059 Uiso 1 1 calc R . . H27C H 1.1422 0.5275 0.1614 0.059 Uiso 1 1 calc R . . C26 C 0.9519(4) 0.4171(2) 0.1505(2) 0.0253(7) Uani 1 1 d . . . H26A H 0.9374 0.3606 0.1748 0.030 Uiso 1 1 calc R . . H26B H 0.9406 0.4067 0.0916 0.030 Uiso 1 1 calc R . . C23 C 0.7758(6) 0.3817(3) 0.2976(3) 0.0381(9) Uani 1 1 d . . . H23A H 0.7779 0.3942 0.3547 0.057 Uiso 1 1 calc R . . H23B H 0.8570 0.3503 0.2938 0.057 Uiso 1 1 calc R . . H23C H 0.6682 0.3466 0.2714 0.057 Uiso 1 1 calc R . . C2 C 0.3426(9) 0.4322(3) 0.4125(3) 0.0705(17) Uani 1 1 d . . . H2A H 0.4029 0.4124 0.4616 0.085 Uiso 1 1 calc R . . H2B H 0.2927 0.3821 0.3732 0.085 Uiso 1 1 calc R . . Cl2 Cl 0.18550(19) 0.47558(12) 0.43862(10) 0.0782(5) Uani 1 1 d . . . Cl1 Cl 0.47952(18) 0.51191(12) 0.36940(9) 0.0734(4) Uani 1 1 d . . . 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 Sn3 0.01988(11) 0.01661(11) 0.02133(12) 0.00202(9) 0.00352(9) 0.00399(8) Sn2 0.02438(12) 0.02501(12) 0.01995(12) -0.00059(9) 0.00792(10) 0.00723(9) Sn1 0.01747(11) 0.01963(11) 0.02480(13) 0.00080(9) 0.00467(9) 0.00408(9) Sn4 0.01950(11) 0.02391(12) 0.03838(15) -0.00144(10) 0.00634(10) 0.00487(9) C1 0.0205(16) 0.0208(16) 0.0286(19) 0.0068(14) 0.0054(14) 0.0054(13) B3 0.029(2) 0.0139(17) 0.030(2) 0.0023(15) 0.0089(17) 0.0049(15) B6 0.0213(18) 0.0210(18) 0.0230(19) 0.0049(15) 0.0082(15) 0.0051(15) B7 0.0246(19) 0.0205(18) 0.022(2) 0.0016(15) 0.0066(16) 0.0001(15) B11 0.0198(18) 0.0254(19) 0.023(2) 0.0048(15) 0.0068(16) 0.0059(15) B5 0.0249(19) 0.0203(18) 0.025(2) 0.0006(15) 0.0108(16) 0.0046(15) B4 0.031(2) 0.0174(18) 0.033(2) -0.0001(16) 0.0152(18) 0.0060(16) B10 0.0259(19) 0.0234(19) 0.022(2) 0.0018(15) 0.0072(16) 0.0026(15) B16 0.0230(18) 0.0211(18) 0.023(2) -0.0024(15) 0.0029(16) 0.0069(15) B13 0.033(2) 0.0178(18) 0.0200(19) -0.0001(14) 0.0071(16) 0.0029(16) B21 0.028(2) 0.0176(17) 0.024(2) -0.0044(15) 0.0069(16) 0.0012(15) B17 0.029(2) 0.0199(18) 0.028(2) 0.0017(15) 0.0125(17) 0.0011(16) B15 0.0213(18) 0.0230(18) 0.024(2) 0.0019(15) 0.0043(16) 0.0073(15) B14 0.0234(18) 0.0225(18) 0.021(2) 0.0032(15) 0.0031(16) 0.0056(15) B20 0.0279(19) 0.0215(18) 0.023(2) 0.0008(15) 0.0064(16) 0.0121(16) B18 0.034(2) 0.0217(18) 0.0173(19) 0.0035(15) 0.0079(17) 0.0039(16) B19 0.0262(19) 0.0232(19) 0.025(2) 0.0044(15) 0.0046(16) 0.0095(16) B22 0.034(2) 0.0179(18) 0.022(2) 0.0006(15) 0.0076(17) 0.0038(16) B9 0.035(2) 0.0235(19) 0.024(2) -0.0021(16) 0.0123(18) 0.0014(17) B12 0.0248(19) 0.0254(19) 0.021(2) -0.0010(15) 0.0027(16) -0.0026(16) B8 0.033(2) 0.0197(18) 0.025(2) -0.0005(15) 0.0085(17) 0.0001(16) N1 0.0271(15) 0.0355(16) 0.0150(14) 0.0025(12) 0.0073(12) 0.0079(13) C15 0.056(3) 0.037(2) 0.041(3) -0.0036(19) 0.006(2) 0.006(2) C14 0.044(2) 0.0275(18) 0.028(2) 0.0042(15) 0.0078(17) 0.0116(17) C12 0.0294(18) 0.045(2) 0.0172(18) -0.0005(15) 0.0056(15) 0.0113(17) C10 0.047(2) 0.032(2) 0.0236(19) 0.0080(16) 0.0019(17) 0.0056(18) C11 0.046(2) 0.046(2) 0.033(2) -0.0022(18) -0.0022(19) 0.025(2) C13 0.033(2) 0.048(3) 0.040(2) -0.0060(19) 0.0026(19) 0.0051(19) C16 0.039(2) 0.076(3) 0.026(2) 0.000(2) 0.0205(19) 0.013(2) C17 0.042(3) 0.144(6) 0.043(3) -0.018(3) 0.011(2) 0.042(3) N2 0.0165(13) 0.0166(13) 0.0226(15) 0.0010(11) 0.0045(11) 0.0041(10) C22 0.0255(17) 0.0293(18) 0.0200(18) -0.0038(14) 0.0012(14) 0.0056(14) C24 0.0244(17) 0.0151(15) 0.035(2) 0.0045(14) 0.0061(15) 0.0066(13) C25 0.034(2) 0.0323(19) 0.038(2) 0.0150(17) 0.0123(17) 0.0133(16) C21 0.0205(17) 0.040(2) 0.035(2) -0.0015(17) 0.0045(16) 0.0036(16) C20 0.0243(17) 0.0204(16) 0.0232(18) -0.0044(13) 0.0046(14) -0.0009(13) C27 0.0224(18) 0.048(2) 0.050(3) 0.016(2) 0.0073(18) 0.0135(17) C26 0.0256(17) 0.0247(17) 0.034(2) 0.0069(15) 0.0132(15) 0.0155(14) C23 0.047(2) 0.039(2) 0.029(2) 0.0105(17) 0.0111(19) 0.0095(19) C2 0.113(5) 0.049(3) 0.038(3) -0.004(2) -0.003(3) 0.016(3) Cl2 0.0592(8) 0.1077(12) 0.0577(9) 0.0170(8) 0.0087(7) 0.0054(8) Cl1 0.0608(8) 0.1016(11) 0.0459(7) -0.0067(7) 0.0101(6) 0.0004(8) _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 Sn3 C1 2.130(3) . ? Sn3 B14 2.314(4) . ? Sn3 B15 2.327(4) . ? Sn3 B13 2.372(4) . ? Sn3 B16 2.379(4) . ? Sn3 Sn4 2.7817(4) . ? Sn2 B7 2.388(4) . ? Sn2 B11 2.408(4) . ? Sn2 B3 2.668(4) . ? Sn2 B6 2.704(4) . ? Sn2 Sn1 2.7742(4) . ? Sn1 C1 2.134(3) . ? Sn1 B4 2.331(4) . ? Sn1 B5 2.332(4) . ? Sn1 B6 2.383(4) . ? Sn1 B3 2.397(4) . ? Sn4 B17 2.400(4) . ? Sn4 B21 2.407(4) . ? Sn4 B13 2.686(4) . ? Sn4 B16 2.691(4) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? B3 B8 1.762(6) . ? B3 B7 1.796(6) . ? B3 B4 1.854(6) . ? B3 H3 1.1000 . ? B6 B10 1.760(6) . ? B6 B11 1.784(5) . ? B6 B5 1.861(5) . ? B6 H6 1.1000 . ? B7 B12 1.768(6) . ? B7 B8 1.770(6) . ? B7 B11 1.885(5) . ? B7 H7 1.1000 . ? B11 B12 1.768(6) . ? B11 B10 1.780(5) . ? B11 H11 1.1000 . ? B5 B10 1.757(6) . ? B5 B9 1.770(5) . ? B5 B4 1.904(6) . ? B5 H5 1.1000 . ? B4 B8 1.767(6) . ? B4 B9 1.771(6) . ? B4 H4 1.1000 . ? B10 B9 1.768(6) . ? B10 B12 1.771(5) . ? B10 H10 1.1000 . ? B16 B20 1.758(5) . ? B16 B21 1.783(5) . ? B16 B15 1.859(6) . ? B16 H16 1.1000 . ? B13 B18 1.757(6) . ? B13 B17 1.784(5) . ? B13 B14 1.854(6) . ? B13 H13 1.1000 . ? B21 B20 1.778(6) . ? B21 B22 1.777(6) . ? B21 B17 1.885(6) . ? B21 H21 1.1000 . ? B17 B22 1.781(6) . ? B17 B18 1.789(6) . ? B17 H17 1.1000 . ? B15 B20 1.763(5) . ? B15 B19 1.772(6) . ? B15 B14 1.902(6) . ? B15 H15 1.1000 . ? B14 B19 1.767(6) . ? B14 B18 1.767(5) . ? B14 H14 1.1000 . ? B20 B19 1.775(6) . ? B20 B22 1.780(5) . ? B20 H20 1.1000 . ? B18 B22 1.772(5) . ? B18 B19 1.779(6) . ? B18 H18 1.1000 . ? B19 B22 1.789(6) . ? B19 H19 1.1000 . ? B22 H22 1.1000 . ? B9 B8 1.766(6) . ? B9 B12 1.792(6) . ? B9 H9 1.1000 . ? B12 B8 1.774(6) . ? B12 H12 1.1000 . ? B8 H8 1.1000 . ? N1 C14 1.509(5) . ? N1 C16 1.520(5) . ? N1 C12 1.521(4) . ? N1 C10 1.523(5) . ? C15 C14 1.511(6) . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C12 C13 1.513(6) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C10 C11 1.504(6) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C16 C17 1.494(7) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? N2 C22 1.516(4) . ? N2 C20 1.516(4) . ? N2 C24 1.519(4) . ? N2 C26 1.520(4) . ? C22 C23 1.510(5) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C24 C25 1.510(5) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C21 C20 1.507(5) . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C27 C26 1.511(5) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C2 Cl1 1.755(6) . ? C2 Cl2 1.775(7) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? 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 Sn3 B14 112.78(13) . . ? C1 Sn3 B15 111.17(13) . . ? B14 Sn3 B15 48.39(14) . . ? C1 Sn3 B13 135.61(14) . . ? B14 Sn3 B13 46.61(14) . . ? B15 Sn3 B13 83.56(14) . . ? C1 Sn3 B16 132.36(14) . . ? B14 Sn3 B16 83.30(14) . . ? B15 Sn3 B16 46.51(14) . . ? B13 Sn3 B16 88.74(13) . . ? C1 Sn3 Sn4 144.33(9) . . ? B14 Sn3 Sn4 100.34(10) . . ? B15 Sn3 Sn4 100.44(10) . . ? B13 Sn3 Sn4 62.22(10) . . ? B16 Sn3 Sn4 62.28(9) . . ? B7 Sn2 B11 46.30(13) . . ? B7 Sn2 B3 41.16(13) . . ? B11 Sn2 B3 74.73(13) . . ? B7 Sn2 B6 74.19(12) . . ? B11 Sn2 B6 40.33(12) . . ? B3 Sn2 B6 77.05(12) . . ? B7 Sn2 Sn1 83.40(9) . . ? B11 Sn2 Sn1 82.72(9) . . ? B3 Sn2 Sn1 52.22(8) . . ? B6 Sn2 Sn1 51.55(8) . . ? C1 Sn1 B4 108.73(14) . . ? C1 Sn1 B5 114.15(14) . . ? B4 Sn1 B5 48.22(14) . . ? C1 Sn1 B6 139.89(12) . . ? B4 Sn1 B6 83.20(14) . . ? B5 Sn1 B6 46.48(13) . . ? C1 Sn1 B3 127.49(13) . . ? B4 Sn1 B3 46.16(14) . . ? B5 Sn1 B3 83.15(14) . . ? B6 Sn1 B3 88.85(14) . . ? C1 Sn1 Sn2 144.83(10) . . ? B4 Sn1 Sn2 99.40(10) . . ? B5 Sn1 Sn2 100.22(10) . . ? B6 Sn1 Sn2 62.70(9) . . ? B3 Sn1 Sn2 61.60(9) . . ? B17 Sn4 B21 46.17(14) . . ? B17 Sn4 B13 40.58(12) . . ? B21 Sn4 B13 73.85(13) . . ? B17 Sn4 B16 74.16(13) . . ? B21 Sn4 B16 40.46(12) . . ? B13 Sn4 B16 76.32(12) . . ? B17 Sn4 Sn3 82.60(9) . . ? B21 Sn4 Sn3 82.39(9) . . ? B13 Sn4 Sn3 51.39(8) . . ? B16 Sn4 Sn3 51.50(8) . . ? Sn3 C1 Sn1 115.39(15) . . ? Sn3 C1 H1A 108.4 . . ? Sn1 C1 H1A 108.4 . . ? Sn3 C1 H1B 108.4 . . ? Sn1 C1 H1B 108.4 . . ? H1A C1 H1B 107.5 . . ? B8 B3 B7 59.7(2) . . ? B8 B3 B4 58.4(2) . . ? B7 B3 B4 104.3(3) . . ? B8 B3 Sn1 114.4(2) . . ? B7 B3 Sn1 109.7(2) . . ? B4 B3 Sn1 65.03(16) . . ? B8 B3 Sn2 115.7(2) . . ? B7 B3 Sn2 61.02(17) . . ? B4 B3 Sn2 118.3(2) . . ? Sn1 B3 Sn2 66.17(9) . . ? B8 B3 H3 119.2 . . ? B7 B3 H3 125.5 . . ? B4 B3 H3 120.4 . . ? Sn1 B3 H3 116.4 . . ? Sn2 B3 H3 113.9 . . ? B10 B6 B11 60.3(2) . . ? B10 B6 B5 58.0(2) . . ? B11 B6 B5 104.6(3) . . ? B10 B6 Sn1 114.6(2) . . ? B11 B6 Sn1 110.2(2) . . ? B5 B6 Sn1 65.32(17) . . ? B10 B6 Sn2 115.6(2) . . ? B11 B6 Sn2 60.88(16) . . ? B5 B6 Sn2 117.6(2) . . ? Sn1 B6 Sn2 65.75(10) . . ? B10 B6 H6 119.1 . . ? B11 B6 H6 124.9 . . ? B5 B6 H6 120.6 . . ? Sn1 B6 H6 116.1 . . ? Sn2 B6 H6 114.4 . . ? B12 B7 B8 60.2(2) . . ? B12 B7 B3 110.5(3) . . ? B8 B7 B3 59.2(2) . . ? B12 B7 B11 57.8(2) . . ? B8 B7 B11 106.5(3) . . ? B3 B7 B11 114.0(3) . . ? B12 B7 Sn2 123.2(2) . . ? B8 B7 Sn2 130.2(2) . . ? B3 B7 Sn2 77.81(19) . . ? B11 B7 Sn2 67.42(17) . . ? B12 B7 H7 121.1 . . ? B8 B7 H7 119.5 . . ? B3 B7 H7 116.2 . . ? B11 B7 H7 124.0 . . ? Sn2 B7 H7 100.6 . . ? B12 B11 B10 59.9(2) . . ? B12 B11 B6 110.4(3) . . ? B10 B11 B6 59.2(2) . . ? B12 B11 B7 57.8(2) . . ? B10 B11 B7 106.3(3) . . ? B6 B11 B7 114.2(3) . . ? B12 B11 Sn2 122.1(2) . . ? B10 B11 Sn2 130.4(2) . . ? B6 B11 Sn2 78.79(19) . . ? B7 B11 Sn2 66.29(17) . . ? B12 B11 H11 121.6 . . ? B10 B11 H11 119.6 . . ? B6 B11 H11 115.5 . . ? B7 B11 H11 124.4 . . ? Sn2 B11 H11 100.9 . . ? B10 B5 B9 60.2(2) . . ? B10 B5 B6 58.1(2) . . ? B9 B5 B6 108.7(3) . . ? B10 B5 B4 106.3(3) . . ? B9 B5 B4 57.5(2) . . ? B6 B5 B4 112.4(3) . . ? B10 B5 Sn1 117.1(2) . . ? B9 B5 Sn1 116.4(2) . . ? B6 B5 Sn1 68.20(17) . . ? B4 B5 Sn1 65.85(18) . . ? B10 B5 H5 122.0 . . ? B9 B5 H5 121.5 . . ? B6 B5 H5 119.5 . . ? B4 B5 H5 121.9 . . ? Sn1 B5 H5 111.2 . . ? B8 B4 B9 59.9(2) . . ? B8 B4 B3 58.2(2) . . ? B9 B4 B3 108.9(3) . . ? B8 B4 B5 106.1(3) . . ? B9 B4 B5 57.5(2) . . ? B3 B4 B5 113.2(3) . . ? B8 B4 Sn1 117.4(2) . . ? B9 B4 Sn1 116.5(2) . . ? B3 B4 Sn1 68.81(17) . . ? B5 B4 Sn1 65.93(16) . . ? B8 B4 H4 122.2 . . ? B9 B4 H4 121.6 . . ? B3 B4 H4 118.9 . . ? B5 B4 H4 121.7 . . ? Sn1 B4 H4 110.9 . . ? B5 B10 B6 63.9(2) . . ? B5 B10 B9 60.3(2) . . ? B6 B10 B9 113.5(3) . . ? B5 B10 B12 109.4(3) . . ? B6 B10 B12 111.4(3) . . ? B9 B10 B12 60.9(2) . . ? B5 B10 B11 109.3(3) . . ? B6 B10 B11 60.5(2) . . ? B9 B10 B11 108.7(3) . . ? B12 B10 B11 59.7(2) . . ? B5 B10 H10 120.4 . . ? B6 B10 H10 117.6 . . ? B9 B10 H10 120.1 . . ? B12 B10 H10 120.9 . . ? B11 B10 H10 122.3 . . ? B20 B16 B21 60.3(2) . . ? B20 B16 B15 58.3(2) . . ? B21 B16 B15 104.9(3) . . ? B20 B16 Sn3 114.7(2) . . ? B21 B16 Sn3 110.1(2) . . ? B15 B16 Sn3 65.28(16) . . ? B20 B16 Sn4 116.3(2) . . ? B21 B16 Sn4 61.17(17) . . ? B15 B16 Sn4 118.7(2) . . ? Sn3 B16 Sn4 66.22(10) . . ? B20 B16 H16 118.9 . . ? B21 B16 H16 125.0 . . ? B15 B16 H16 120.2 . . ? Sn3 B16 H16 116.2 . . ? Sn4 B16 H16 113.6 . . ? B18 B13 B17 60.7(2) . . ? B18 B13 B14 58.5(2) . . ? B17 B13 B14 105.2(3) . . ? B18 B13 Sn3 115.0(2) . . ? B17 B13 Sn3 110.5(2) . . ? B14 B13 Sn3 65.04(16) . . ? B18 B13 Sn4 116.6(2) . . ? B17 B13 Sn4 61.06(18) . . ? B14 B13 Sn4 118.5(2) . . ? Sn3 B13 Sn4 66.39(10) . . ? B18 B13 H13 118.5 . . ? B17 B13 H13 124.7 . . ? B14 B13 H13 120.3 . . ? Sn3 B13 H13 116.0 . . ? Sn4 B13 H13 113.7 . . ? B20 B21 B22 60.1(2) . . ? B20 B21 B16 59.2(2) . . ? B22 B21 B16 110.2(3) . . ? B20 B21 B17 107.0(3) . . ? B22 B21 B17 58.1(2) . . ? B16 B21 B17 114.1(3) . . ? B20 B21 Sn4 130.6(2) . . ? B22 B21 Sn4 122.7(2) . . ? B16 B21 Sn4 78.36(19) . . ? B17 B21 Sn4 66.71(18) . . ? B20 B21 H21 119.2 . . ? B22 B21 H21 121.4 . . ? B16 B21 H21 116.0 . . ? B17 B21 H21 124.0 . . ? Sn4 B21 H21 100.7 . . ? B22 B17 B13 109.4(3) . . ? B22 B17 B18 59.5(2) . . ? B13 B17 B18 58.9(2) . . ? B22 B17 B21 57.9(2) . . ? B13 B17 B21 113.5(3) . . ? B18 B17 B21 106.2(3) . . ? B22 B17 Sn4 122.9(2) . . ? B13 B17 Sn4 78.36(19) . . ? B18 B17 Sn4 130.5(2) . . ? B21 B17 Sn4 67.12(18) . . ? B22 B17 H17 121.7 . . ? B13 B17 H17 116.5 . . ? B18 B17 H17 119.7 . . ? B21 B17 H17 124.2 . . ? Sn4 B17 H17 100.4 . . ? B20 B15 B19 60.3(2) . . ? B20 B15 B16 58.0(2) . . ? B19 B15 B16 108.5(3) . . ? B20 B15 B14 106.1(3) . . ? B19 B15 B14 57.3(2) . . ? B16 B15 B14 112.0(3) . . ? B20 B15 Sn3 116.9(2) . . ? B19 B15 Sn3 115.9(2) . . ? B16 B15 Sn3 68.21(17) . . ? B14 B15 Sn3 65.43(17) . . ? B20 B15 H15 122.0 . . ? B19 B15 H15 121.6 . . ? B16 B15 H15 119.6 . . ? B14 B15 H15 122.2 . . ? Sn3 B15 H15 111.5 . . ? B19 B14 B18 60.5(2) . . ? B19 B14 B13 108.8(3) . . ? B18 B14 B13 58.0(2) . . ? B19 B14 B15 57.6(2) . . ? B18 B14 B15 106.9(3) . . ? B13 B14 B15 112.9(3) . . ? B19 B14 Sn3 116.8(2) . . ? B18 B14 Sn3 117.4(2) . . ? B13 B14 Sn3 68.36(17) . . ? B15 B14 Sn3 66.18(17) . . ? B19 B14 H14 121.3 . . ? B18 B14 H14 121.8 . . ? B13 B14 H14 119.4 . . ? B15 B14 H14 121.4 . . ? Sn3 B14 H14 110.9 . . ? B16 B20 B15 63.7(2) . . ? B16 B20 B19 113.1(3) . . ? B15 B20 B19 60.1(2) . . ? B16 B20 B21 60.6(2) . . ? B15 B20 B21 109.2(3) . . ? B19 B20 B21 108.6(3) . . ? B16 B20 B22 111.3(3) . . ? B15 B20 B22 108.9(3) . . ? B19 B20 B22 60.4(2) . . ? B21 B20 B22 59.9(2) . . ? B16 B20 H20 117.8 . . ? B15 B20 H20 120.6 . . ? B19 B20 H20 120.4 . . ? B21 B20 H20 122.1 . . ? B22 B20 H20 121.1 . . ? B13 B18 B14 63.5(2) . . ? B13 B18 B22 111.1(3) . . ? B14 B18 B22 108.4(3) . . ? B13 B18 B19 112.8(3) . . ? B14 B18 B19 59.8(2) . . ? B22 B18 B19 60.5(2) . . ? B13 B18 B17 60.4(2) . . ? B14 B18 B17 108.8(3) . . ? B22 B18 B17 60.0(2) . . ? B19 B18 B17 108.6(3) . . ? B13 B18 H18 118.0 . . ? B14 B18 H18 121.1 . . ? B22 B18 H18 121.2 . . ? B19 B18 H18 120.5 . . ? B17 B18 H18 122.2 . . ? B14 B19 B15 65.0(2) . . ? B14 B19 B20 111.7(3) . . ? B15 B19 B20 59.6(2) . . ? B14 B19 B18 59.8(2) . . ? B15 B19 B18 112.2(3) . . ? B20 B19 B18 109.6(3) . . ? B14 B19 B22 107.7(3) . . ? B15 B19 B22 108.1(3) . . ? B20 B19 B22 59.9(2) . . ? B18 B19 B22 59.5(2) . . ? B14 B19 H19 119.5 . . ? B15 B19 H19 119.1 . . ? B20 B19 H19 120.8 . . ? B18 B19 H19 120.6 . . ? B22 B19 H19 123.2 . . ? B18 B22 B21 111.8(3) . . ? B18 B22 B20 109.7(3) . . ? B21 B22 B20 60.0(2) . . ? B18 B22 B17 60.5(2) . . ? B21 B22 B17 64.0(2) . . ? B20 B22 B17 111.6(3) . . ? B18 B22 B19 60.0(2) . . ? B21 B22 B19 108.0(3) . . ? B20 B22 B19 59.6(2) . . ? B17 B22 B19 108.5(3) . . ? B18 B22 H22 120.4 . . ? B21 B22 H22 119.7 . . ? B20 B22 H22 120.8 . . ? B17 B22 H22 119.3 . . ? B19 B22 H22 122.9 . . ? B8 B9 B10 109.6(3) . . ? B8 B9 B5 112.2(3) . . ? B10 B9 B5 59.5(2) . . ? B8 B9 B4 60.0(2) . . ? B10 B9 B4 111.8(3) . . ? B5 B9 B4 65.1(2) . . ? B8 B9 B12 59.8(2) . . ? B10 B9 B12 59.6(2) . . ? B5 B9 B12 107.8(3) . . ? B4 B9 B12 108.0(3) . . ? B8 B9 H9 120.5 . . ? B10 B9 H9 120.9 . . ? B5 B9 H9 119.3 . . ? B4 B9 H9 119.2 . . ? B12 B9 H9 123.2 . . ? B11 B12 B7 64.4(2) . . ? B11 B12 B10 60.4(2) . . ? B7 B12 B10 112.0(3) . . ? B11 B12 B8 111.6(3) . . ? B7 B12 B8 60.0(2) . . ? B10 B12 B8 109.1(3) . . ? B11 B12 B9 108.1(3) . . ? B7 B12 B9 107.9(3) . . ? B10 B12 B9 59.5(2) . . ? B8 B12 B9 59.4(2) . . ? B11 B12 H12 119.2 . . ? B7 B12 H12 119.4 . . ? B10 B12 H12 120.6 . . ? B8 B12 H12 121.0 . . ? B9 B12 H12 123.3 . . ? B3 B8 B9 113.4(3) . . ? B3 B8 B4 63.4(2) . . ? B9 B8 B4 60.2(2) . . ? B3 B8 B7 61.1(2) . . ? B9 B8 B7 108.9(3) . . ? B4 B8 B7 109.2(3) . . ? B3 B8 B12 111.8(3) . . ? B9 B8 B12 60.8(2) . . ? B4 B8 B12 109.0(3) . . ? B7 B8 B12 59.8(2) . . ? B3 B8 H8 117.5 . . ? B9 B8 H8 120.1 . . ? B4 B8 H8 120.9 . . ? B7 B8 H8 122.0 . . ? B12 B8 H8 120.9 . . ? C14 N1 C16 111.4(3) . . ? C14 N1 C12 106.4(3) . . ? C16 N1 C12 111.1(3) . . ? C14 N1 C10 110.3(3) . . ? C16 N1 C10 106.5(3) . . ? C12 N1 C10 111.2(3) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? N1 C14 C15 115.9(3) . . ? N1 C14 H14A 108.3 . . ? C15 C14 H14A 108.3 . . ? N1 C14 H14B 108.3 . . ? C15 C14 H14B 108.3 . . ? H14A C14 H14B 107.4 . . ? C13 C12 N1 114.9(3) . . ? C13 C12 H12A 108.5 . . ? N1 C12 H12A 108.5 . . ? C13 C12 H12B 108.5 . . ? N1 C12 H12B 108.5 . . ? H12A C12 H12B 107.5 . . ? C11 C10 N1 115.3(3) . . ? C11 C10 H10A 108.4 . . ? N1 C10 H10A 108.4 . . ? C11 C10 H10B 108.4 . . ? N1 C10 H10B 108.4 . . ? H10A C10 H10B 107.5 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C17 C16 N1 114.7(4) . . ? C17 C16 H16A 108.6 . . ? N1 C16 H16A 108.6 . . ? C17 C16 H16B 108.6 . . ? N1 C16 H16B 108.6 . . ? H16A C16 H16B 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 . . ? C22 N2 C20 111.3(2) . . ? C22 N2 C24 105.7(3) . . ? C20 N2 C24 111.3(3) . . ? C22 N2 C26 111.4(3) . . ? C20 N2 C26 105.8(3) . . ? C24 N2 C26 111.5(2) . . ? C23 C22 N2 115.7(3) . . ? C23 C22 H22A 108.4 . . ? N2 C22 H22A 108.4 . . ? C23 C22 H22B 108.4 . . ? N2 C22 H22B 108.4 . . ? H22A C22 H22B 107.4 . . ? C25 C24 N2 115.4(3) . . ? C25 C24 H24A 108.4 . . ? N2 C24 H24A 108.4 . . ? C25 C24 H24B 108.4 . . ? N2 C24 H24B 108.4 . . ? H24A C24 H24B 107.5 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C21 C20 N2 114.9(3) . . ? C21 C20 H20A 108.5 . . ? N2 C20 H20A 108.5 . . ? C21 C20 H20B 108.5 . . ? N2 C20 H20B 108.5 . . ? H20A C20 H20B 107.5 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C27 C26 N2 114.8(3) . . ? C27 C26 H26A 108.6 . . ? N2 C26 H26A 108.6 . . ? C27 C26 H26B 108.6 . . ? N2 C26 H26B 108.6 . . ? H26A C26 H26B 107.5 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? Cl1 C2 Cl2 110.7(3) . . ? Cl1 C2 H2A 109.5 . . ? Cl2 C2 H2A 109.5 . . ? Cl1 C2 H2B 109.5 . . ? Cl2 C2 H2B 109.5 . . ? H2A C2 H2B 108.1 . . ? 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 B7 Sn2 Sn1 C1 -145.35(18) . . . . ? B11 Sn2 Sn1 C1 167.99(18) . . . . ? B3 Sn2 Sn1 C1 -115.71(19) . . . . ? B6 Sn2 Sn1 C1 139.61(18) . . . . ? B7 Sn2 Sn1 B4 -2.22(15) . . . . ? B11 Sn2 Sn1 B4 -48.88(14) . . . . ? B3 Sn2 Sn1 B4 27.42(16) . . . . ? B6 Sn2 Sn1 B4 -77.26(15) . . . . ? B7 Sn2 Sn1 B5 46.75(14) . . . . ? B11 Sn2 Sn1 B5 0.10(13) . . . . ? B3 Sn2 Sn1 B5 76.39(15) . . . . ? B6 Sn2 Sn1 B5 -28.28(14) . . . . ? B7 Sn2 Sn1 B6 75.03(14) . . . . ? B11 Sn2 Sn1 B6 28.38(14) . . . . ? B3 Sn2 Sn1 B6 104.68(16) . . . . ? B7 Sn2 Sn1 B3 -29.65(15) . . . . ? B11 Sn2 Sn1 B3 -76.30(15) . . . . ? B6 Sn2 Sn1 B3 -104.68(16) . . . . ? C1 Sn3 Sn4 B17 159.4(2) . . . . ? B14 Sn3 Sn4 B17 1.10(14) . . . . ? B15 Sn3 Sn4 B17 -48.16(14) . . . . ? B13 Sn3 Sn4 B17 28.79(14) . . . . ? B16 Sn3 Sn4 B17 -75.61(15) . . . . ? C1 Sn3 Sn4 B21 -154.0(2) . . . . ? B14 Sn3 Sn4 B21 47.69(14) . . . . ? B15 Sn3 Sn4 B21 -1.56(14) . . . . ? B13 Sn3 Sn4 B21 75.38(15) . . . . ? B16 Sn3 Sn4 B21 -29.02(15) . . . . ? C1 Sn3 Sn4 B13 130.6(2) . . . . ? B14 Sn3 Sn4 B13 -27.69(15) . . . . ? B15 Sn3 Sn4 B13 -76.94(15) . . . . ? B16 Sn3 Sn4 B13 -104.40(16) . . . . ? C1 Sn3 Sn4 B16 -125.0(2) . . . . ? B14 Sn3 Sn4 B16 76.71(15) . . . . ? B15 Sn3 Sn4 B16 27.46(15) . . . . ? B13 Sn3 Sn4 B16 104.40(16) . . . . ? B14 Sn3 C1 Sn1 -19.9(2) . . . . ? B15 Sn3 C1 Sn1 32.5(2) . . . . ? B13 Sn3 C1 Sn1 -70.4(3) . . . . ? B16 Sn3 C1 Sn1 82.3(2) . . . . ? Sn4 Sn3 C1 Sn1 -176.67(3) . . . . ? B4 Sn1 C1 Sn3 126.98(18) . . . . ? B5 Sn1 C1 Sn3 75.2(2) . . . . ? B6 Sn1 C1 Sn3 25.0(3) . . . . ? B3 Sn1 C1 Sn3 175.55(15) . . . . ? Sn2 Sn1 C1 Sn3 -91.7(2) . . . . ? C1 Sn1 B3 B8 -112.2(3) . . . . ? B4 Sn1 B3 B8 -32.3(2) . . . . ? B5 Sn1 B3 B8 3.1(3) . . . . ? B6 Sn1 B3 B8 49.3(3) . . . . ? Sn2 Sn1 B3 B8 108.6(3) . . . . ? C1 Sn1 B3 B7 -176.9(2) . . . . ? B4 Sn1 B3 B7 -97.0(3) . . . . ? B5 Sn1 B3 B7 -61.6(2) . . . . ? B6 Sn1 B3 B7 -15.4(2) . . . . ? Sn2 Sn1 B3 B7 43.91(19) . . . . ? C1 Sn1 B3 B4 -79.9(2) . . . . ? B5 Sn1 B3 B4 35.4(2) . . . . ? B6 Sn1 B3 B4 81.7(2) . . . . ? Sn2 Sn1 B3 B4 141.0(2) . . . . ? C1 Sn1 B3 Sn2 139.15(13) . . . . ? B4 Sn1 B3 Sn2 -141.0(2) . . . . ? B5 Sn1 B3 Sn2 -105.55(11) . . . . ? B6 Sn1 B3 Sn2 -59.29(11) . . . . ? B7 Sn2 B3 B8 24.9(2) . . . . ? B11 Sn2 B3 B8 -14.2(2) . . . . ? B6 Sn2 B3 B8 -55.8(2) . . . . ? Sn1 Sn2 B3 B8 -106.8(2) . . . . ? B11 Sn2 B3 B7 -39.12(18) . . . . ? B6 Sn2 B3 B7 -80.69(19) . . . . ? Sn1 Sn2 B3 B7 -131.7(2) . . . . ? B7 Sn2 B3 B4 91.3(3) . . . . ? B11 Sn2 B3 B4 52.2(3) . . . . ? B6 Sn2 B3 B4 10.6(2) . . . . ? Sn1 Sn2 B3 B4 -40.4(2) . . . . ? B7 Sn2 B3 Sn1 131.7(2) . . . . ? B11 Sn2 B3 Sn1 92.60(12) . . . . ? B6 Sn2 B3 Sn1 51.02(10) . . . . ? C1 Sn1 B6 B10 107.0(3) . . . . ? B4 Sn1 B6 B10 -4.1(2) . . . . ? B5 Sn1 B6 B10 31.6(2) . . . . ? B3 Sn1 B6 B10 -50.1(2) . . . . ? Sn2 Sn1 B6 B10 -108.4(2) . . . . ? C1 Sn1 B6 B11 172.7(2) . . . . ? B4 Sn1 B6 B11 61.6(2) . . . . ? B5 Sn1 B6 B11 97.3(3) . . . . ? B3 Sn1 B6 B11 15.6(2) . . . . ? Sn2 Sn1 B6 B11 -42.71(19) . . . . ? C1 Sn1 B6 B5 75.4(3) . . . . ? B4 Sn1 B6 B5 -35.69(17) . . . . ? B3 Sn1 B6 B5 -81.64(18) . . . . ? Sn2 Sn1 B6 B5 -139.98(17) . . . . ? C1 Sn1 B6 Sn2 -144.60(17) . . . . ? B4 Sn1 B6 Sn2 104.28(11) . . . . ? B5 Sn1 B6 Sn2 139.98(17) . . . . ? B3 Sn1 B6 Sn2 58.34(11) . . . . ? B7 Sn2 B6 B10 12.7(2) . . . . ? B11 Sn2 B6 B10 -26.4(2) . . . . ? B3 Sn2 B6 B10 55.2(2) . . . . ? Sn1 Sn2 B6 B10 106.9(3) . . . . ? B7 Sn2 B6 B11 39.1(2) . . . . ? B3 Sn2 B6 B11 81.6(2) . . . . ? Sn1 Sn2 B6 B11 133.2(2) . . . . ? B7 Sn2 B6 B5 -52.9(2) . . . . ? B11 Sn2 B6 B5 -92.0(3) . . . . ? B3 Sn2 B6 B5 -10.4(2) . . . . ? Sn1 Sn2 B6 B5 41.25(19) . . . . ? B7 Sn2 B6 Sn1 -94.14(13) . . . . ? B11 Sn2 B6 Sn1 -133.2(2) . . . . ? B3 Sn2 B6 Sn1 -51.68(11) . . . . ? B8 B3 B7 B12 -32.8(3) . . . . ? B4 B3 B7 B12 6.4(3) . . . . ? Sn1 B3 B7 B12 74.6(3) . . . . ? Sn2 B3 B7 B12 121.1(3) . . . . ? B4 B3 B7 B8 39.2(2) . . . . ? Sn1 B3 B7 B8 107.4(2) . . . . ? Sn2 B3 B7 B8 153.9(2) . . . . ? B8 B3 B7 B11 -95.6(3) . . . . ? B4 B3 B7 B11 -56.4(3) . . . . ? Sn1 B3 B7 B11 11.8(3) . . . . ? Sn2 B3 B7 B11 58.3(2) . . . . ? B8 B3 B7 Sn2 -153.9(2) . . . . ? B4 B3 B7 Sn2 -114.7(2) . . . . ? Sn1 B3 B7 Sn2 -46.49(17) . . . . ? B11 Sn2 B7 B12 16.0(2) . . . . ? B3 Sn2 B7 B12 -106.7(3) . . . . ? B6 Sn2 B7 B12 -18.4(3) . . . . ? Sn1 Sn2 B7 B12 -70.2(3) . . . . ? B11 Sn2 B7 B8 92.9(3) . . . . ? B3 Sn2 B7 B8 -29.7(3) . . . . ? B6 Sn2 B7 B8 58.6(3) . . . . ? Sn1 Sn2 B7 B8 6.7(3) . . . . ? B11 Sn2 B7 B3 122.7(2) . . . . ? B6 Sn2 B7 B3 88.28(19) . . . . ? Sn1 Sn2 B7 B3 36.44(16) . . . . ? B3 Sn2 B7 B11 -122.7(2) . . . . ? B6 Sn2 B7 B11 -34.38(17) . . . . ? Sn1 Sn2 B7 B11 -86.22(15) . . . . ? B10 B6 B11 B12 32.3(3) . . . . ? B5 B6 B11 B12 -6.5(3) . . . . ? Sn1 B6 B11 B12 -75.2(3) . . . . ? Sn2 B6 B11 B12 -120.2(3) . . . . ? B5 B6 B11 B10 -38.8(2) . . . . ? Sn1 B6 B11 B10 -107.5(3) . . . . ? Sn2 B6 B11 B10 -152.5(2) . . . . ? B10 B6 B11 B7 95.1(3) . . . . ? B5 B6 B11 B7 56.3(3) . . . . ? Sn1 B6 B11 B7 -12.3(3) . . . . ? Sn2 B6 B11 B7 -57.4(2) . . . . ? B10 B6 B11 Sn2 152.5(2) . . . . ? B5 B6 B11 Sn2 113.7(2) . . . . ? Sn1 B6 B11 Sn2 45.06(17) . . . . ? B8 B7 B11 B12 36.9(3) . . . . ? B3 B7 B11 B12 100.0(3) . . . . ? Sn2 B7 B11 B12 164.2(2) . . . . ? B12 B7 B11 B10 -36.7(3) . . . . ? B8 B7 B11 B10 0.2(3) . . . . ? B3 B7 B11 B10 63.3(3) . . . . ? Sn2 B7 B11 B10 127.5(2) . . . . ? B12 B7 B11 B6 -99.7(3) . . . . ? B8 B7 B11 B6 -62.8(4) . . . . ? B3 B7 B11 B6 0.3(4) . . . . ? Sn2 B7 B11 B6 64.5(2) . . . . ? B12 B7 B11 Sn2 -164.2(2) . . . . ? B8 B7 B11 Sn2 -127.3(3) . . . . ? B3 B7 B11 Sn2 -64.2(2) . . . . ? B7 Sn2 B11 B12 -15.8(2) . . . . ? B3 Sn2 B11 B12 19.3(2) . . . . ? B6 Sn2 B11 B12 107.1(3) . . . . ? Sn1 Sn2 B11 B12 72.0(2) . . . . ? B7 Sn2 B11 B10 -91.6(3) . . . . ? B3 Sn2 B11 B10 -56.5(3) . . . . ? B6 Sn2 B11 B10 31.3(3) . . . . ? Sn1 Sn2 B11 B10 -3.8(3) . . . . ? B7 Sn2 B11 B6 -122.9(3) . . . . ? B3 Sn2 B11 B6 -87.86(19) . . . . ? Sn1 Sn2 B11 B6 -35.11(16) . . . . ? B3 Sn2 B11 B7 35.06(17) . . . . ? B6 Sn2 B11 B7 122.9(3) . . . . ? Sn1 Sn2 B11 B7 87.81(16) . . . . ? B11 B6 B5 B10 39.9(2) . . . . ? Sn1 B6 B5 B10 145.8(2) . . . . ? Sn2 B6 B5 B10 104.4(2) . . . . ? B10 B6 B5 B9 -34.1(3) . . . . ? B11 B6 B5 B9 5.9(3) . . . . ? Sn1 B6 B5 B9 111.7(3) . . . . ? Sn2 B6 B5 B9 70.3(3) . . . . ? B10 B6 B5 B4 -95.7(3) . . . . ? B11 B6 B5 B4 -55.8(3) . . . . ? Sn1 B6 B5 B4 50.1(2) . . . . ? Sn2 B6 B5 B4 8.7(3) . . . . ? B10 B6 B5 Sn1 -145.8(2) . . . . ? B11 B6 B5 Sn1 -105.9(2) . . . . ? Sn2 B6 B5 Sn1 -41.42(16) . . . . ? C1 Sn1 B5 B10 -169.3(2) . . . . ? B4 Sn1 B5 B10 96.6(3) . . . . ? B6 Sn1 B5 B10 -32.4(2) . . . . ? B3 Sn1 B5 B10 62.5(2) . . . . ? Sn2 Sn1 B5 B10 3.1(2) . . . . ? C1 Sn1 B5 B9 122.4(2) . . . . ? B4 Sn1 B5 B9 28.3(2) . . . . ? B6 Sn1 B5 B9 -100.7(3) . . . . ? B3 Sn1 B5 B9 -5.8(3) . . . . ? Sn2 Sn1 B5 B9 -65.2(2) . . . . ? C1 Sn1 B5 B6 -136.90(17) . . . . ? B4 Sn1 B5 B6 129.0(2) . . . . ? B3 Sn1 B5 B6 94.94(18) . . . . ? Sn2 Sn1 B5 B6 35.50(16) . . . . ? C1 Sn1 B5 B4 94.08(19) . . . . ? B6 Sn1 B5 B4 -129.0(2) . . . . ? B3 Sn1 B5 B4 -34.08(18) . . . . ? Sn2 Sn1 B5 B4 -93.52(16) . . . . ? B7 B3 B4 B8 -39.8(3) . . . . ? Sn1 B3 B4 B8 -145.1(2) . . . . ? Sn2 B3 B4 B8 -104.3(3) . . . . ? B8 B3 B4 B9 33.3(3) . . . . ? B7 B3 B4 B9 -6.5(3) . . . . ? Sn1 B3 B4 B9 -111.9(2) . . . . ? Sn2 B3 B4 B9 -71.0(3) . . . . ? B8 B3 B4 B5 95.1(3) . . . . ? B7 B3 B4 B5 55.3(3) . . . . ? Sn1 B3 B4 B5 -50.0(2) . . . . ? Sn2 B3 B4 B5 -9.2(4) . . . . ? B8 B3 B4 Sn1 145.1(2) . . . . ? B7 B3 B4 Sn1 105.3(2) . . . . ? Sn2 B3 B4 Sn1 40.86(19) . . . . ? B10 B5 B4 B8 0.3(3) . . . . ? B9 B5 B4 B8 -36.5(3) . . . . ? B6 B5 B4 B8 62.0(3) . . . . ? Sn1 B5 B4 B8 113.3(2) . . . . ? B10 B5 B4 B9 36.8(3) . . . . ? B6 B5 B4 B9 98.5(3) . . . . ? Sn1 B5 B4 B9 149.8(2) . . . . ? B10 B5 B4 B3 -61.5(4) . . . . ? B9 B5 B4 B3 -98.3(3) . . . . ? B6 B5 B4 B3 0.2(4) . . . . ? Sn1 B5 B4 B3 51.5(2) . . . . ? B10 B5 B4 Sn1 -113.0(2) . . . . ? B9 B5 B4 Sn1 -149.8(2) . . . . ? B6 B5 B4 Sn1 -51.3(2) . . . . ? C1 Sn1 B4 B8 157.6(3) . . . . ? B5 Sn1 B4 B8 -96.4(3) . . . . ? B6 Sn1 B4 B8 -61.8(3) . . . . ? B3 Sn1 B4 B8 33.1(2) . . . . ? Sn2 Sn1 B4 B8 -1.0(3) . . . . ? C1 Sn1 B4 B9 -134.4(2) . . . . ? B5 Sn1 B4 B9 -28.3(2) . . . . ? B6 Sn1 B4 B9 6.2(2) . . . . ? B3 Sn1 B4 B9 101.2(3) . . . . ? Sn2 Sn1 B4 B9 67.0(2) . . . . ? C1 Sn1 B4 B3 124.43(19) . . . . ? B5 Sn1 B4 B3 -129.5(3) . . . . ? B6 Sn1 B4 B3 -94.96(19) . . . . ? Sn2 Sn1 B4 B3 -34.17(18) . . . . ? C1 Sn1 B4 B5 -106.05(18) . . . . ? B6 Sn1 B4 B5 34.56(17) . . . . ? B3 Sn1 B4 B5 129.5(3) . . . . ? Sn2 Sn1 B4 B5 95.35(15) . . . . ? B9 B5 B10 B6 142.3(3) . . . . ? B4 B5 B10 B6 106.7(3) . . . . ? Sn1 B5 B10 B6 35.9(2) . . . . ? B6 B5 B10 B9 -142.3(3) . . . . ? B4 B5 B10 B9 -35.6(2) . . . . ? Sn1 B5 B10 B9 -106.4(3) . . . . ? B9 B5 B10 B12 37.3(3) . . . . ? B6 B5 B10 B12 -105.0(3) . . . . ? B4 B5 B10 B12 1.7(4) . . . . ? Sn1 B5 B10 B12 -69.1(3) . . . . ? B9 B5 B10 B11 101.0(3) . . . . ? B6 B5 B10 B11 -41.3(2) . . . . ? B4 B5 B10 B11 65.4(3) . . . . ? Sn1 B5 B10 B11 -5.4(3) . . . . ? B11 B6 B10 B5 -134.3(3) . . . . ? Sn1 B6 B10 B5 -34.2(2) . . . . ? Sn2 B6 B10 B5 -107.8(2) . . . . ? B11 B6 B10 B9 -98.9(3) . . . . ? B5 B6 B10 B9 35.4(3) . . . . ? Sn1 B6 B10 B9 1.3(3) . . . . ? Sn2 B6 B10 B9 -72.4(3) . . . . ? B11 B6 B10 B12 -32.5(3) . . . . ? B5 B6 B10 B12 101.9(3) . . . . ? Sn1 B6 B10 B12 67.7(3) . . . . ? Sn2 B6 B10 B12 -5.9(4) . . . . ? B5 B6 B10 B11 134.3(3) . . . . ? Sn1 B6 B10 B11 100.2(2) . . . . ? Sn2 B6 B10 B11 26.5(2) . . . . ? B12 B11 B10 B5 -101.8(3) . . . . ? B6 B11 B10 B5 42.9(3) . . . . ? B7 B11 B10 B5 -66.0(3) . . . . ? Sn2 B11 B10 B5 6.4(4) . . . . ? B12 B11 B10 B6 -144.6(3) . . . . ? B7 B11 B10 B6 -108.9(3) . . . . ? Sn2 B11 B10 B6 -36.4(3) . . . . ? B12 B11 B10 B9 -37.6(3) . . . . ? B6 B11 B10 B9 107.0(3) . . . . ? B7 B11 B10 B9 -1.8(4) . . . . ? Sn2 B11 B10 B9 70.6(4) . . . . ? B6 B11 B10 B12 144.6(3) . . . . ? B7 B11 B10 B12 35.8(3) . . . . ? Sn2 B11 B10 B12 108.2(3) . . . . ? C1 Sn3 B16 B20 -110.9(3) . . . . ? B14 Sn3 B16 B20 3.9(2) . . . . ? B15 Sn3 B16 B20 -32.0(2) . . . . ? B13 Sn3 B16 B20 50.4(2) . . . . ? Sn4 Sn3 B16 B20 109.3(2) . . . . ? C1 Sn3 B16 B21 -176.6(2) . . . . ? B14 Sn3 B16 B21 -61.7(2) . . . . ? B15 Sn3 B16 B21 -97.6(3) . . . . ? B13 Sn3 B16 B21 -15.3(2) . . . . ? Sn4 Sn3 B16 B21 43.7(2) . . . . ? C1 Sn3 B16 B15 -79.0(2) . . . . ? B14 Sn3 B16 B15 35.89(18) . . . . ? B13 Sn3 B16 B15 82.32(19) . . . . ? Sn4 Sn3 B16 B15 141.32(19) . . . . ? C1 Sn3 B16 Sn4 139.71(14) . . . . ? B14 Sn3 B16 Sn4 -105.42(11) . . . . ? B15 Sn3 B16 Sn4 -141.32(19) . . . . ? B13 Sn3 B16 Sn4 -59.00(11) . . . . ? B17 Sn4 B16 B20 -13.8(2) . . . . ? B21 Sn4 B16 B20 25.3(2) . . . . ? B13 Sn4 B16 B20 -55.7(2) . . . . ? Sn3 Sn4 B16 B20 -106.9(3) . . . . ? B17 Sn4 B16 B21 -39.1(2) . . . . ? B13 Sn4 B16 B21 -81.0(2) . . . . ? Sn3 Sn4 B16 B21 -132.2(2) . . . . ? B17 Sn4 B16 B15 52.8(2) . . . . ? B21 Sn4 B16 B15 91.9(3) . . . . ? B13 Sn4 B16 B15 10.8(2) . . . . ? Sn3 Sn4 B16 B15 -40.34(19) . . . . ? B17 Sn4 B16 Sn3 93.13(12) . . . . ? B21 Sn4 B16 Sn3 132.2(2) . . . . ? B13 Sn4 B16 Sn3 51.16(10) . . . . ? C1 Sn3 B13 B18 109.7(3) . . . . ? B14 Sn3 B13 B18 31.4(2) . . . . ? B15 Sn3 B13 B18 -4.2(2) . . . . ? B16 Sn3 B13 B18 -50.5(3) . . . . ? Sn4 Sn3 B13 B18 -109.6(3) . . . . ? C1 Sn3 B13 B17 175.9(2) . . . . ? B14 Sn3 B13 B17 97.7(3) . . . . ? B15 Sn3 B13 B17 62.1(2) . . . . ? B16 Sn3 B13 B17 15.7(2) . . . . ? Sn4 Sn3 B13 B17 -43.3(2) . . . . ? C1 Sn3 B13 B14 78.2(2) . . . . ? B15 Sn3 B13 B14 -35.62(19) . . . . ? B16 Sn3 B13 B14 -81.96(19) . . . . ? Sn4 Sn3 B13 B14 -141.02(19) . . . . ? C1 Sn3 B13 Sn4 -140.75(15) . . . . ? B14 Sn3 B13 Sn4 141.02(19) . . . . ? B15 Sn3 B13 Sn4 105.40(11) . . . . ? B16 Sn3 B13 Sn4 59.05(11) . . . . ? B17 Sn4 B13 B18 -25.4(2) . . . . ? B21 Sn4 B13 B18 14.2(2) . . . . ? B16 Sn4 B13 B18 56.1(2) . . . . ? Sn3 Sn4 B13 B18 107.3(3) . . . . ? B21 Sn4 B13 B17 39.63(19) . . . . ? B16 Sn4 B13 B17 81.50(19) . . . . ? Sn3 Sn4 B13 B17 132.8(2) . . . . ? B17 Sn4 B13 B14 -92.3(3) . . . . ? B21 Sn4 B13 B14 -52.7(2) . . . . ? B16 Sn4 B13 B14 -10.8(2) . . . . ? Sn3 Sn4 B13 B14 40.45(19) . . . . ? B17 Sn4 B13 Sn3 -132.8(2) . . . . ? B21 Sn4 B13 Sn3 -93.14(12) . . . . ? B16 Sn4 B13 Sn3 -51.27(10) . . . . ? B15 B16 B21 B20 38.9(2) . . . . ? Sn3 B16 B21 B20 107.6(3) . . . . ? Sn4 B16 B21 B20 153.8(2) . . . . ? B20 B16 B21 B22 -33.0(3) . . . . ? B15 B16 B21 B22 5.9(3) . . . . ? Sn3 B16 B21 B22 74.6(3) . . . . ? Sn4 B16 B21 B22 120.8(3) . . . . ? B20 B16 B21 B17 -96.1(3) . . . . ? B15 B16 B21 B17 -57.2(3) . . . . ? Sn3 B16 B21 B17 11.5(4) . . . . ? Sn4 B16 B21 B17 57.7(2) . . . . ? B20 B16 B21 Sn4 -153.8(2) . . . . ? B15 B16 B21 Sn4 -114.9(2) . . . . ? Sn3 B16 B21 Sn4 -46.22(17) . . . . ? B17 Sn4 B21 B20 92.9(3) . . . . ? B13 Sn4 B21 B20 57.8(3) . . . . ? B16 Sn4 B21 B20 -29.9(3) . . . . ? Sn3 Sn4 B21 B20 5.9(3) . . . . ? B17 Sn4 B21 B22 16.1(2) . . . . ? B13 Sn4 B21 B22 -19.0(2) . . . . ? B16 Sn4 B21 B22 -106.7(3) . . . . ? Sn3 Sn4 B21 B22 -70.9(2) . . . . ? B17 Sn4 B21 B16 122.8(3) . . . . ? B13 Sn4 B21 B16 87.72(19) . . . . ? Sn3 Sn4 B21 B16 35.80(17) . . . . ? B13 Sn4 B21 B17 -35.11(17) . . . . ? B16 Sn4 B21 B17 -122.8(3) . . . . ? Sn3 Sn4 B21 B17 -87.03(16) . . . . ? B18 B13 B17 B22 32.8(3) . . . . ? B14 B13 B17 B22 -6.6(4) . . . . ? Sn3 B13 B17 B22 -75.2(3) . . . . ? Sn4 B13 B17 B22 -121.1(3) . . . . ? B14 B13 B17 B18 -39.4(2) . . . . ? Sn3 B13 B17 B18 -107.9(3) . . . . ? Sn4 B13 B17 B18 -153.9(2) . . . . ? B18 B13 B17 B21 95.3(3) . . . . ? B14 B13 B17 B21 56.0(4) . . . . ? Sn3 B13 B17 B21 -12.6(4) . . . . ? Sn4 B13 B17 B21 -58.5(2) . . . . ? B18 B13 B17 Sn4 153.9(2) . . . . ? B14 B13 B17 Sn4 114.5(2) . . . . ? Sn3 B13 B17 Sn4 45.91(18) . . . . ? B20 B21 B17 B22 36.4(2) . . . . ? B16 B21 B17 B22 99.7(3) . . . . ? Sn4 B21 B17 B22 164.0(2) . . . . ? B20 B21 B17 B13 -62.5(4) . . . . ? B22 B21 B17 B13 -99.0(3) . . . . ? B16 B21 B17 B13 0.7(4) . . . . ? Sn4 B21 B17 B13 65.1(3) . . . . ? B20 B21 B17 B18 0.1(3) . . . . ? B22 B21 B17 B18 -36.4(2) . . . . ? B16 B21 B17 B18 63.3(4) . . . . ? Sn4 B21 B17 B18 127.6(2) . . . . ? B20 B21 B17 Sn4 -127.6(2) . . . . ? B22 B21 B17 Sn4 -164.0(2) . . . . ? B16 B21 B17 Sn4 -64.3(3) . . . . ? B21 Sn4 B17 B22 -16.1(2) . . . . ? B13 Sn4 B17 B22 105.7(3) . . . . ? B16 Sn4 B17 B22 18.4(3) . . . . ? Sn3 Sn4 B17 B22 70.4(3) . . . . ? B21 Sn4 B17 B13 -121.9(2) . . . . ? B16 Sn4 B17 B13 -87.34(19) . . . . ? Sn3 Sn4 B17 B13 -35.34(16) . . . . ? B21 Sn4 B17 B18 -92.2(3) . . . . ? B13 Sn4 B17 B18 29.7(3) . . . . ? B16 Sn4 B17 B18 -57.6(3) . . . . ? Sn3 Sn4 B17 B18 -5.6(3) . . . . ? B13 Sn4 B17 B21 121.9(2) . . . . ? B16 Sn4 B17 B21 34.53(17) . . . . ? Sn3 Sn4 B17 B21 86.53(15) . . . . ? B21 B16 B15 B20 -39.9(2) . . . . ? Sn3 B16 B15 B20 -145.5(2) . . . . ? Sn4 B16 B15 B20 -104.8(3) . . . . ? B20 B16 B15 B19 34.3(3) . . . . ? B21 B16 B15 B19 -5.6(3) . . . . ? Sn3 B16 B15 B19 -111.3(2) . . . . ? Sn4 B16 B15 B19 -70.6(3) . . . . ? B20 B16 B15 B14 95.7(3) . . . . ? B21 B16 B15 B14 55.8(3) . . . . ? Sn3 B16 B15 B14 -49.8(2) . . . . ? Sn4 B16 B15 B14 -9.1(3) . . . . ? B20 B16 B15 Sn3 145.5(2) . . . . ? B21 B16 B15 Sn3 105.6(2) . . . . ? Sn4 B16 B15 Sn3 40.70(17) . . . . ? C1 Sn3 B15 B20 161.5(2) . . . . ? B14 Sn3 B15 B20 -96.3(3) . . . . ? B13 Sn3 B15 B20 -61.8(3) . . . . ? B16 Sn3 B15 B20 32.5(2) . . . . ? Sn4 Sn3 B15 B20 -1.7(3) . . . . ? C1 Sn3 B15 B19 -130.3(2) . . . . ? B14 Sn3 B15 B19 -28.1(2) . . . . ? B13 Sn3 B15 B19 6.3(2) . . . . ? B16 Sn3 B15 B19 100.7(3) . . . . ? Sn4 Sn3 B15 B19 66.5(2) . . . . ? C1 Sn3 B15 B16 128.94(18) . . . . ? B14 Sn3 B15 B16 -128.9(2) . . . . ? B13 Sn3 B15 B16 -94.39(19) . . . . ? Sn4 Sn3 B15 B16 -34.24(17) . . . . ? C1 Sn3 B15 B14 -102.21(19) . . . . ? B13 Sn3 B15 B14 34.47(18) . . . . ? B16 Sn3 B15 B14 128.9(2) . . . . ? Sn4 Sn3 B15 B14 94.62(15) . . . . ? B18 B13 B14 B19 -34.2(3) . . . . ? B17 B13 B14 B19 6.3(4) . . . . ? Sn3 B13 B14 B19 112.2(3) . . . . ? Sn4 B13 B14 B19 71.2(3) . . . . ? B17 B13 B14 B18 40.4(3) . . . . ? Sn3 B13 B14 B18 146.4(2) . . . . ? Sn4 B13 B14 B18 105.4(3) . . . . ? B18 B13 B14 B15 -96.1(3) . . . . ? B17 B13 B14 B15 -55.7(3) . . . . ? Sn3 B13 B14 B15 50.2(2) . . . . ? Sn4 B13 B14 B15 9.3(3) . . . . ? B18 B13 B14 Sn3 -146.4(2) . . . . ? B17 B13 B14 Sn3 -105.9(2) . . . . ? Sn4 B13 B14 Sn3 -40.98(17) . . . . ? B20 B15 B14 B19 -37.1(3) . . . . ? B16 B15 B14 B19 -98.5(3) . . . . ? Sn3 B15 B14 B19 -149.8(2) . . . . ? B20 B15 B14 B18 -0.4(3) . . . . ? B19 B15 B14 B18 36.7(3) . . . . ? B16 B15 B14 B18 -61.8(3) . . . . ? Sn3 B15 B14 B18 -113.1(2) . . . . ? B20 B15 B14 B13 61.3(3) . . . . ? B19 B15 B14 B13 98.4(3) . . . . ? B16 B15 B14 B13 -0.1(4) . . . . ? Sn3 B15 B14 B13 -51.4(2) . . . . ? B20 B15 B14 Sn3 112.7(2) . . . . ? B19 B15 B14 Sn3 149.8(2) . . . . ? B16 B15 B14 Sn3 51.3(2) . . . . ? C1 Sn3 B14 B19 127.1(2) . . . . ? B15 Sn3 B14 B19 28.5(2) . . . . ? B13 Sn3 B14 B19 -100.8(3) . . . . ? B16 Sn3 B14 B19 -6.2(2) . . . . ? Sn4 Sn3 B14 B19 -66.4(2) . . . . ? C1 Sn3 B14 B18 -164.0(2) . . . . ? B15 Sn3 B14 B18 97.4(3) . . . . ? B13 Sn3 B14 B18 -31.9(2) . . . . ? B16 Sn3 B14 B18 62.7(3) . . . . ? Sn4 Sn3 B14 B18 2.5(3) . . . . ? C1 Sn3 B14 B13 -132.03(18) . . . . ? B15 Sn3 B14 B13 129.3(2) . . . . ? B16 Sn3 B14 B13 94.62(18) . . . . ? Sn4 Sn3 B14 B13 34.46(17) . . . . ? C1 Sn3 B14 B15 98.68(19) . . . . ? B13 Sn3 B14 B15 -129.3(2) . . . . ? B16 Sn3 B14 B15 -34.67(17) . . . . ? Sn4 Sn3 B14 B15 -94.84(15) . . . . ? B21 B16 B20 B15 134.4(3) . . . . ? Sn3 B16 B20 B15 34.4(2) . . . . ? Sn4 B16 B20 B15 108.9(2) . . . . ? B21 B16 B20 B19 99.0(3) . . . . ? B15 B16 B20 B19 -35.4(3) . . . . ? Sn3 B16 B20 B19 -1.0(4) . . . . ? Sn4 B16 B20 B19 73.5(3) . . . . ? B15 B16 B20 B21 -134.4(3) . . . . ? Sn3 B16 B20 B21 -100.0(3) . . . . ? Sn4 B16 B20 B21 -25.5(2) . . . . ? B21 B16 B20 B22 33.2(3) . . . . ? B15 B16 B20 B22 -101.3(3) . . . . ? Sn3 B16 B20 B22 -66.8(3) . . . . ? Sn4 B16 B20 B22 7.6(4) . . . . ? B19 B15 B20 B16 -142.0(3) . . . . ? B14 B15 B20 B16 -106.3(3) . . . . ? Sn3 B15 B20 B16 -36.1(2) . . . . ? B16 B15 B20 B19 142.0(3) . . . . ? B14 B15 B20 B19 35.8(2) . . . . ? Sn3 B15 B20 B19 105.9(3) . . . . ? B19 B15 B20 B21 -100.9(3) . . . . ? B16 B15 B20 B21 41.2(3) . . . . ? B14 B15 B20 B21 -65.1(3) . . . . ? Sn3 B15 B20 B21 5.1(4) . . . . ? B19 B15 B20 B22 -37.1(3) . . . . ? B16 B15 B20 B22 105.0(3) . . . . ? B14 B15 B20 B22 -1.3(3) . . . . ? Sn3 B15 B20 B22 68.9(3) . . . . ? B22 B21 B20 B16 143.9(3) . . . . ? B17 B21 B20 B16 108.3(3) . . . . ? Sn4 B21 B20 B16 34.7(3) . . . . ? B22 B21 B20 B15 101.2(3) . . . . ? B16 B21 B20 B15 -42.7(3) . . . . ? B17 B21 B20 B15 65.6(3) . . . . ? Sn4 B21 B20 B15 -8.0(4) . . . . ? B22 B21 B20 B19 37.3(3) . . . . ? B16 B21 B20 B19 -106.6(3) . . . . ? B17 B21 B20 B19 1.7(3) . . . . ? Sn4 B21 B20 B19 -71.9(4) . . . . ? B16 B21 B20 B22 -143.9(3) . . . . ? B17 B21 B20 B22 -35.6(2) . . . . ? Sn4 B21 B20 B22 -109.2(3) . . . . ? B17 B13 B18 B14 -134.1(3) . . . . ? Sn3 B13 B18 B14 -33.7(2) . . . . ? Sn4 B13 B18 B14 -108.6(2) . . . . ? B17 B13 B18 B22 -33.4(3) . . . . ? B14 B13 B18 B22 100.7(3) . . . . ? Sn3 B13 B18 B22 67.1(3) . . . . ? Sn4 B13 B18 B22 -7.8(3) . . . . ? B17 B13 B18 B19 -99.2(3) . . . . ? B14 B13 B18 B19 34.9(3) . . . . ? Sn3 B13 B18 B19 1.3(4) . . . . ? Sn4 B13 B18 B19 -73.6(3) . . . . ? B14 B13 B18 B17 134.1(3) . . . . ? Sn3 B13 B18 B17 100.5(3) . . . . ? Sn4 B13 B18 B17 25.5(2) . . . . ? B19 B14 B18 B13 142.3(3) . . . . ? B15 B14 B18 B13 106.9(3) . . . . ? Sn3 B14 B18 B13 35.4(2) . . . . ? B19 B14 B18 B22 37.4(3) . . . . ? B13 B14 B18 B22 -104.9(3) . . . . ? B15 B14 B18 B22 1.9(4) . . . . ? Sn3 B14 B18 B22 -69.5(3) . . . . ? B13 B14 B18 B19 -142.3(3) . . . . ? B15 B14 B18 B19 -35.4(3) . . . . ? Sn3 B14 B18 B19 -106.9(3) . . . . ? B19 B14 B18 B17 101.1(3) . . . . ? B13 B14 B18 B17 -41.3(3) . . . . ? B15 B14 B18 B17 65.6(3) . . . . ? Sn3 B14 B18 B17 -5.8(4) . . . . ? B22 B17 B18 B13 -143.7(3) . . . . ? B21 B17 B18 B13 -108.0(3) . . . . ? Sn4 B17 B18 B13 -34.5(3) . . . . ? B22 B17 B18 B14 -100.9(3) . . . . ? B13 B17 B18 B14 42.7(3) . . . . ? B21 B17 B18 B14 -65.3(3) . . . . ? Sn4 B17 B18 B14 8.2(4) . . . . ? B13 B17 B18 B22 143.7(3) . . . . ? B21 B17 B18 B22 35.7(2) . . . . ? Sn4 B17 B18 B22 109.1(3) . . . . ? B22 B17 B18 B19 -37.5(3) . . . . ? B13 B17 B18 B19 106.2(3) . . . . ? B21 B17 B18 B19 -1.8(3) . . . . ? Sn4 B17 B18 B19 71.6(4) . . . . ? B18 B14 B19 B15 -138.9(3) . . . . ? B13 B14 B19 B15 -105.7(3) . . . . ? Sn3 B14 B19 B15 -31.1(2) . . . . ? B18 B14 B19 B20 -100.7(3) . . . . ? B13 B14 B19 B20 -67.5(3) . . . . ? B15 B14 B19 B20 38.2(3) . . . . ? Sn3 B14 B19 B20 7.2(4) . . . . ? B13 B14 B19 B18 33.2(3) . . . . ? B15 B14 B19 B18 138.9(3) . . . . ? Sn3 B14 B19 B18 107.9(3) . . . . ? B18 B14 B19 B22 -36.8(3) . . . . ? B13 B14 B19 B22 -3.6(4) . . . . ? B15 B14 B19 B22 102.2(3) . . . . ? Sn3 B14 B19 B22 71.1(3) . . . . ? B20 B15 B19 B14 138.2(3) . . . . ? B16 B15 B19 B14 104.8(3) . . . . ? Sn3 B15 B19 B14 30.6(2) . . . . ? B16 B15 B19 B20 -33.4(2) . . . . ? B14 B15 B19 B20 -138.2(3) . . . . ? Sn3 B15 B19 B20 -107.6(3) . . . . ? B20 B15 B19 B18 100.4(3) . . . . ? B16 B15 B19 B18 67.0(3) . . . . ? B14 B15 B19 B18 -37.8(3) . . . . ? Sn3 B15 B19 B18 -7.2(4) . . . . ? B20 B15 B19 B22 36.6(3) . . . . ? B16 B15 B19 B22 3.3(4) . . . . ? B14 B15 B19 B22 -101.5(3) . . . . ? Sn3 B15 B19 B22 -70.9(3) . . . . ? B16 B20 B19 B14 -3.7(4) . . . . ? B15 B20 B19 B14 -40.6(3) . . . . ? B21 B20 B19 B14 61.4(3) . . . . ? B22 B20 B19 B14 98.5(3) . . . . ? B16 B20 B19 B15 36.9(3) . . . . ? B21 B20 B19 B15 102.0(3) . . . . ? B22 B20 B19 B15 139.0(3) . . . . ? B16 B20 B19 B18 -68.0(3) . . . . ? B15 B20 B19 B18 -104.9(3) . . . . ? B21 B20 B19 B18 -2.9(4) . . . . ? B22 B20 B19 B18 34.2(3) . . . . ? B16 B20 B19 B22 -102.2(3) . . . . ? B15 B20 B19 B22 -139.0(3) . . . . ? B21 B20 B19 B22 -37.0(3) . . . . ? B13 B18 B19 B14 -36.4(3) . . . . ? B22 B18 B19 B14 -138.6(3) . . . . ? B17 B18 B19 B14 -101.3(3) . . . . ? B13 B18 B19 B15 3.6(4) . . . . ? B14 B18 B19 B15 40.0(3) . . . . ? B22 B18 B19 B15 -98.5(3) . . . . ? B17 B18 B19 B15 -61.3(3) . . . . ? B13 B18 B19 B20 67.9(4) . . . . ? B14 B18 B19 B20 104.3(3) . . . . ? B22 B18 B19 B20 -34.3(3) . . . . ? B17 B18 B19 B20 2.9(4) . . . . ? B13 B18 B19 B22 102.2(3) . . . . ? B14 B18 B19 B22 138.6(3) . . . . ? B17 B18 B19 B22 37.3(3) . . . . ? B13 B18 B22 B21 -6.2(4) . . . . ? B14 B18 B22 B21 61.7(4) . . . . ? B19 B18 B22 B21 98.8(3) . . . . ? B17 B18 B22 B21 -39.7(3) . . . . ? B13 B18 B22 B20 -70.8(4) . . . . ? B14 B18 B22 B20 -2.8(4) . . . . ? B19 B18 B22 B20 34.2(3) . . . . ? B17 B18 B22 B20 -104.3(3) . . . . ? B13 B18 B22 B17 33.5(3) . . . . ? B14 B18 B22 B17 101.5(3) . . . . ? B19 B18 B22 B17 138.5(3) . . . . ? B13 B18 B22 B19 -105.0(3) . . . . ? B14 B18 B22 B19 -37.0(3) . . . . ? B17 B18 B22 B19 -138.5(3) . . . . ? B20 B21 B22 B18 -100.8(3) . . . . ? B16 B21 B22 B18 -68.2(3) . . . . ? B17 B21 B22 B18 38.2(3) . . . . ? Sn4 B21 B22 B18 20.7(4) . . . . ? B16 B21 B22 B20 32.6(3) . . . . ? B17 B21 B22 B20 139.1(3) . . . . ? Sn4 B21 B22 B20 121.6(3) . . . . ? B20 B21 B22 B17 -139.1(3) . . . . ? B16 B21 B22 B17 -106.4(3) . . . . ? Sn4 B21 B22 B17 -17.5(2) . . . . ? B20 B21 B22 B19 -36.8(3) . . . . ? B16 B21 B22 B19 -4.1(4) . . . . ? B17 B21 B22 B19 102.3(3) . . . . ? Sn4 B21 B22 B19 84.8(3) . . . . ? B16 B20 B22 B18 70.9(4) . . . . ? B15 B20 B22 B18 2.6(4) . . . . ? B19 B20 B22 B18 -34.3(3) . . . . ? B21 B20 B22 B18 104.4(3) . . . . ? B16 B20 B22 B21 -33.4(3) . . . . ? B15 B20 B22 B21 -101.8(3) . . . . ? B19 B20 B22 B21 -138.7(3) . . . . ? B16 B20 B22 B17 5.9(4) . . . . ? B15 B20 B22 B17 -62.5(4) . . . . ? B19 B20 B22 B17 -99.4(3) . . . . ? B21 B20 B22 B17 39.3(3) . . . . ? B16 B20 B22 B19 105.3(3) . . . . ? B15 B20 B22 B19 36.9(3) . . . . ? B21 B20 B22 B19 138.7(3) . . . . ? B13 B17 B22 B18 -32.6(3) . . . . ? B21 B17 B22 B18 -138.6(3) . . . . ? Sn4 B17 B22 B18 -121.0(3) . . . . ? B13 B17 B22 B21 106.1(3) . . . . ? B18 B17 B22 B21 138.6(3) . . . . ? Sn4 B17 B22 B21 17.6(2) . . . . ? B13 B17 B22 B20 68.5(4) . . . . ? B18 B17 B22 B20 101.0(3) . . . . ? B21 B17 B22 B20 -37.6(3) . . . . ? Sn4 B17 B22 B20 -20.0(4) . . . . ? B13 B17 B22 B19 4.6(4) . . . . ? B18 B17 B22 B19 37.2(3) . . . . ? B21 B17 B22 B19 -101.4(3) . . . . ? Sn4 B17 B22 B19 -83.8(3) . . . . ? B14 B19 B22 B18 36.9(3) . . . . ? B15 B19 B22 B18 105.6(3) . . . . ? B20 B19 B22 B18 142.1(3) . . . . ? B14 B19 B22 B21 -68.4(3) . . . . ? B15 B19 B22 B21 0.4(4) . . . . ? B20 B19 B22 B21 36.9(3) . . . . ? B18 B19 B22 B21 -105.2(3) . . . . ? B14 B19 B22 B20 -105.3(3) . . . . ? B15 B19 B22 B20 -36.5(3) . . . . ? B18 B19 B22 B20 -142.1(3) . . . . ? B14 B19 B22 B17 -0.6(4) . . . . ? B15 B19 B22 B17 68.2(3) . . . . ? B20 B19 B22 B17 104.7(3) . . . . ? B18 B19 B22 B17 -37.4(3) . . . . ? B5 B10 B9 B8 104.9(3) . . . . ? B6 B10 B9 B8 68.1(4) . . . . ? B12 B10 B9 B8 -34.2(3) . . . . ? B11 B10 B9 B8 2.9(4) . . . . ? B6 B10 B9 B5 -36.8(3) . . . . ? B12 B10 B9 B5 -139.1(3) . . . . ? B11 B10 B9 B5 -102.0(3) . . . . ? B5 B10 B9 B4 40.4(3) . . . . ? B6 B10 B9 B4 3.5(4) . . . . ? B12 B10 B9 B4 -98.8(3) . . . . ? B11 B10 B9 B4 -61.7(3) . . . . ? B5 B10 B9 B12 139.1(3) . . . . ? B6 B10 B9 B12 102.3(3) . . . . ? B11 B10 B9 B12 37.1(3) . . . . ? B10 B5 B9 B8 -100.3(3) . . . . ? B6 B5 B9 B8 -67.1(4) . . . . ? B4 B5 B9 B8 38.2(3) . . . . ? Sn1 B5 B9 B8 7.3(4) . . . . ? B6 B5 B9 B10 33.3(3) . . . . ? B4 B5 B9 B10 138.5(3) . . . . ? Sn1 B5 B9 B10 107.6(3) . . . . ? B10 B5 B9 B4 -138.5(3) . . . . ? B6 B5 B9 B4 -105.2(3) . . . . ? Sn1 B5 B9 B4 -30.9(2) . . . . ? B10 B5 B9 B12 -36.4(3) . . . . ? B6 B5 B9 B12 -3.1(4) . . . . ? B4 B5 B9 B12 102.1(3) . . . . ? Sn1 B5 B9 B12 71.2(3) . . . . ? B3 B4 B9 B8 -32.6(3) . . . . ? B5 B4 B9 B8 -138.7(3) . . . . ? Sn1 B4 B9 B8 -107.7(3) . . . . ? B8 B4 B9 B10 100.7(3) . . . . ? B3 B4 B9 B10 68.1(3) . . . . ? B5 B4 B9 B10 -38.0(3) . . . . ? Sn1 B4 B9 B10 -7.1(4) . . . . ? B8 B4 B9 B5 138.7(3) . . . . ? B3 B4 B9 B5 106.0(3) . . . . ? Sn1 B4 B9 B5 30.9(2) . . . . ? B8 B4 B9 B12 36.9(3) . . . . ? B3 B4 B9 B12 4.3(3) . . . . ? B5 B4 B9 B12 -101.7(3) . . . . ? Sn1 B4 B9 B12 -70.8(3) . . . . ? B10 B11 B12 B7 138.5(3) . . . . ? B6 B11 B12 B7 106.4(3) . . . . ? Sn2 B11 B12 B7 17.1(2) . . . . ? B6 B11 B12 B10 -32.0(3) . . . . ? B7 B11 B12 B10 -138.5(3) . . . . ? Sn2 B11 B12 B10 -121.3(3) . . . . ? B10 B11 B12 B8 100.3(3) . . . . ? B6 B11 B12 B8 68.3(3) . . . . ? B7 B11 B12 B8 -38.1(3) . . . . ? Sn2 B11 B12 B8 -21.0(4) . . . . ? B10 B11 B12 B9 36.9(3) . . . . ? B6 B11 B12 B9 4.8(4) . . . . ? B7 B11 B12 B9 -101.6(3) . . . . ? Sn2 B11 B12 B9 -84.5(3) . . . . ? B8 B7 B12 B11 -138.5(3) . . . . ? B3 B7 B12 B11 -106.1(3) . . . . ? Sn2 B7 B12 B11 -17.5(3) . . . . ? B8 B7 B12 B10 -100.0(3) . . . . ? B3 B7 B12 B10 -67.6(4) . . . . ? B11 B7 B12 B10 38.4(3) . . . . ? Sn2 B7 B12 B10 21.0(4) . . . . ? B3 B7 B12 B8 32.4(3) . . . . ? B11 B7 B12 B8 138.5(3) . . . . ? Sn2 B7 B12 B8 121.0(3) . . . . ? B8 B7 B12 B9 -36.5(3) . . . . ? B3 B7 B12 B9 -4.0(4) . . . . ? B11 B7 B12 B9 102.0(3) . . . . ? Sn2 B7 B12 B9 84.5(3) . . . . ? B5 B10 B12 B11 101.5(3) . . . . ? B6 B10 B12 B11 32.8(3) . . . . ? B9 B10 B12 B11 138.6(3) . . . . ? B5 B10 B12 B7 61.3(4) . . . . ? B6 B10 B12 B7 -7.4(4) . . . . ? B9 B10 B12 B7 98.4(3) . . . . ? B11 B10 B12 B7 -40.2(3) . . . . ? B5 B10 B12 B8 -3.1(4) . . . . ? B6 B10 B12 B8 -71.8(4) . . . . ? B9 B10 B12 B8 34.0(3) . . . . ? B11 B10 B12 B8 -104.6(3) . . . . ? B5 B10 B12 B9 -37.1(3) . . . . ? B6 B10 B12 B9 -105.8(3) . . . . ? B11 B10 B12 B9 -138.6(3) . . . . ? B8 B9 B12 B11 104.9(3) . . . . ? B10 B9 B12 B11 -37.3(3) . . . . ? B5 B9 B12 B11 -0.9(4) . . . . ? B4 B9 B12 B11 67.9(3) . . . . ? B8 B9 B12 B7 36.7(3) . . . . ? B10 B9 B12 B7 -105.4(3) . . . . ? B5 B9 B12 B7 -69.1(3) . . . . ? B4 B9 B12 B7 -0.3(4) . . . . ? B8 B9 B12 B10 142.2(3) . . . . ? B5 B9 B12 B10 36.3(3) . . . . ? B4 B9 B12 B10 105.2(3) . . . . ? B10 B9 B12 B8 -142.2(3) . . . . ? B5 B9 B12 B8 -105.8(3) . . . . ? B4 B9 B12 B8 -37.0(3) . . . . ? B7 B3 B8 B9 99.5(3) . . . . ? B4 B3 B8 B9 -34.6(3) . . . . ? Sn1 B3 B8 B9 0.1(4) . . . . ? Sn2 B3 B8 B9 74.2(3) . . . . ? B7 B3 B8 B4 134.1(3) . . . . ? Sn1 B3 B8 B4 34.7(2) . . . . ? Sn2 B3 B8 B4 108.7(2) . . . . ? B4 B3 B8 B7 -134.1(3) . . . . ? Sn1 B3 B8 B7 -99.4(2) . . . . ? Sn2 B3 B8 B7 -25.3(2) . . . . ? B7 B3 B8 B12 33.0(3) . . . . ? B4 B3 B8 B12 -101.1(3) . . . . ? Sn1 B3 B8 B12 -66.4(3) . . . . ? Sn2 B3 B8 B12 7.7(3) . . . . ? B10 B9 B8 B3 -68.7(4) . . . . ? B5 B9 B8 B3 -4.5(4) . . . . ? B4 B9 B8 B3 35.8(3) . . . . ? B12 B9 B8 B3 -102.9(3) . . . . ? B10 B9 B8 B4 -104.5(3) . . . . ? B5 B9 B8 B4 -40.3(3) . . . . ? B12 B9 B8 B4 -138.7(3) . . . . ? B10 B9 B8 B7 -2.8(4) . . . . ? B5 B9 B8 B7 61.4(4) . . . . ? B4 B9 B8 B7 101.7(3) . . . . ? B12 B9 B8 B7 -36.9(3) . . . . ? B10 B9 B8 B12 34.2(3) . . . . ? B5 B9 B8 B12 98.3(3) . . . . ? B4 B9 B8 B12 138.7(3) . . . . ? B9 B4 B8 B3 -143.1(3) . . . . ? B5 B4 B8 B3 -107.7(3) . . . . ? Sn1 B4 B8 B3 -36.9(3) . . . . ? B3 B4 B8 B9 143.1(3) . . . . ? B5 B4 B8 B9 35.4(3) . . . . ? Sn1 B4 B8 B9 106.2(3) . . . . ? B9 B4 B8 B7 -101.3(3) . . . . ? B3 B4 B8 B7 41.8(3) . . . . ? B5 B4 B8 B7 -65.9(3) . . . . ? Sn1 B4 B8 B7 4.9(4) . . . . ? B9 B4 B8 B12 -37.6(3) . . . . ? B3 B4 B8 B12 105.5(3) . . . . ? B5 B4 B8 B12 -2.2(4) . . . . ? Sn1 B4 B8 B12 68.6(3) . . . . ? B12 B7 B8 B3 144.3(3) . . . . ? B11 B7 B8 B3 108.4(3) . . . . ? Sn2 B7 B8 B3 34.3(3) . . . . ? B12 B7 B8 B9 37.4(3) . . . . ? B3 B7 B8 B9 -106.9(3) . . . . ? B11 B7 B8 B9 1.5(4) . . . . ? Sn2 B7 B8 B9 -72.6(4) . . . . ? B12 B7 B8 B4 101.4(3) . . . . ? B3 B7 B8 B4 -42.9(3) . . . . ? B11 B7 B8 B4 65.6(3) . . . . ? Sn2 B7 B8 B4 -8.5(4) . . . . ? B3 B7 B8 B12 -144.3(3) . . . . ? B11 B7 B8 B12 -35.8(2) . . . . ? Sn2 B7 B8 B12 -109.9(3) . . . . ? B11 B12 B8 B3 6.6(4) . . . . ? B7 B12 B8 B3 -33.4(3) . . . . ? B10 B12 B8 B3 71.5(3) . . . . ? B9 B12 B8 B3 105.5(3) . . . . ? B11 B12 B8 B9 -98.9(3) . . . . ? B7 B12 B8 B9 -138.9(3) . . . . ? B10 B12 B8 B9 -34.0(3) . . . . ? B11 B12 B8 B4 -61.5(4) . . . . ? B7 B12 B8 B4 -101.6(3) . . . . ? B10 B12 B8 B4 3.3(4) . . . . ? B9 B12 B8 B4 37.3(3) . . . . ? B11 B12 B8 B7 40.1(3) . . . . ? B10 B12 B8 B7 104.9(3) . . . . ? B9 B12 B8 B7 138.9(3) . . . . ? C16 N1 C14 C15 57.3(5) . . . . ? C12 N1 C14 C15 178.5(4) . . . . ? C10 N1 C14 C15 -60.8(4) . . . . ? C14 N1 C12 C13 -177.3(3) . . . . ? C16 N1 C12 C13 -55.8(4) . . . . ? C10 N1 C12 C13 62.6(4) . . . . ? C14 N1 C10 C11 -62.3(4) . . . . ? C16 N1 C10 C11 176.7(3) . . . . ? C12 N1 C10 C11 55.5(4) . . . . ? C14 N1 C16 C17 58.8(5) . . . . ? C12 N1 C16 C17 -59.7(5) . . . . ? C10 N1 C16 C17 179.1(4) . . . . ? C20 N2 C22 C23 53.4(4) . . . . ? C24 N2 C22 C23 174.4(3) . . . . ? C26 N2 C22 C23 -64.4(4) . . . . ? C22 N2 C24 C25 176.8(3) . . . . ? C20 N2 C24 C25 -62.3(4) . . . . ? C26 N2 C24 C25 55.6(4) . . . . ? C22 N2 C20 C21 57.1(4) . . . . ? C24 N2 C20 C21 -60.5(4) . . . . ? C26 N2 C20 C21 178.2(3) . . . . ? C22 N2 C26 C27 -64.4(4) . . . . ? C20 N2 C26 C27 174.6(3) . . . . ? C24 N2 C26 C27 53.4(4) . . . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.957 _refine_diff_density_min -0.904 _refine_diff_density_rms 0.090 # Attachment '- neucompound3_c51.cif' # Compound 3 #TrackingRef '- neucompound3_c51.cif' data_Compound3 _database_code_depnum_ccdc_archive 'CCDC 827365' #TrackingRef '- neucompound3_c51.cif' _audit_update_record ; 2011-01-25 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C52 H144 B30 Mo2 N8 O6 Sn6' _chemical_formula_weight 2206.07 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 P21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 15.5311(12) _cell_length_b 20.8394(15) _cell_length_c 15.9241(13) _cell_angle_alpha 90.00 _cell_angle_beta 117.951(5) _cell_angle_gamma 90.00 _cell_volume 4552.8(6) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 58750 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 26.8 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.609 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2188 _exptl_absorpt_coefficient_mu 1.928 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.6247 _exptl_absorpt_correction_T_max 0.8006 _exptl_absorpt_process_details ; X-RED 1.31, Data Reduction for STAD4 and IPDS; X-Shape 2.07, Crystal optimization for absorption correction, Stoe & Cie, Darmstadt, 2005. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Stoe IPDS 2T' _diffrn_measurement_method 'OMEGA SCANS' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 32597 _diffrn_reflns_av_R_equivalents 0.0969 _diffrn_reflns_av_sigmaI/netI 0.1253 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.13 _diffrn_reflns_theta_max 26.82 _reflns_number_total 18921 _reflns_number_gt 12274 _reflns_threshold_expression >2sigma(I) _computing_data_collection X-Area _computing_cell_refinement X-Area _computing_data_reduction X-Area _computing_structure_solution SHELXS-97 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond Version 3.1e' _computing_publication_material ? _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. Disordered moieties were freely refined and in later refinements fixed to 0.5 occupancies. ; _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^)+(0.0412P)^2^+39.0188P] 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 0.43(5) _refine_ls_number_reflns 18921 _refine_ls_number_parameters 958 _refine_ls_number_restraints 433 _refine_ls_R_factor_all 0.1390 _refine_ls_R_factor_gt 0.0813 _refine_ls_wR_factor_ref 0.1711 _refine_ls_wR_factor_gt 0.1457 _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_restrained_S_all 1.055 _refine_ls_shift/su_max 0.003 _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 B4 B 1.1473(13) 0.2156(11) 0.3675(13) 0.042(4) Uani 1 1 d . . . H4 H 1.1681 0.2565 0.3373 0.051 Uiso 1 1 calc R . . B1 B 1.0968(13) 0.1400(10) 0.2992(12) 0.040(4) Uani 1 1 d . . . H1 H 1.0882 0.1335 0.2271 0.048 Uiso 1 1 calc R . . B3 B 1.2145(13) 0.1430(14) 0.3974(14) 0.053(6) Uani 1 1 d . . . H3 H 1.2779 0.1383 0.3846 0.064 Uiso 1 1 calc R . . B2 B 1.1413(18) 0.0776(13) 0.3848(15) 0.059(6) Uani 1 1 d . . . H2 H 1.1589 0.0313 0.3632 0.071 Uiso 1 1 calc R . . O6 O 0.8158(11) 0.3917(7) 0.2937(11) 0.071(4) Uani 1 1 d . . . O2 O 0.6845(11) -0.0967(7) 0.0449(10) 0.069(4) Uani 1 1 d . . . O1 O 0.9966(12) -0.0918(7) 0.2053(11) 0.076(5) Uani 1 1 d . . . O4 O 0.9925(11) 0.3809(7) 0.1482(11) 0.069(4) Uani 1 1 d . . . N1 N 1.1024(12) 0.4770(8) 0.3939(10) 0.052(3) Uani 1 1 d U . . C2 C 0.7374(14) -0.0602(8) 0.1016(12) 0.042(4) Uani 1 1 d . . . O3 O 0.8269(15) -0.0901(10) 0.3540(11) 0.106(7) Uani 1 1 d . . . C3 C 0.8304(14) -0.0557(9) 0.2956(12) 0.048(4) Uani 1 1 d . . . C1 C 0.9323(15) -0.0563(9) 0.2001(13) 0.054(5) Uani 1 1 d . . . C4 C 0.9366(15) 0.3453(9) 0.1544(13) 0.050(5) Uani 1 1 d . . . B23 B 0.7056(14) 0.1283(10) -0.0844(14) 0.043(5) Uani 1 1 d . . . H23 H 0.6368 0.1334 -0.0811 0.052 Uiso 1 1 calc R . . B12 B 0.6115(19) 0.0970(9) 0.2864(16) 0.050(6) Uani 1 1 d . . . H12 H 0.6317 0.0556 0.3348 0.060 Uiso 1 1 calc R . . C6 C 0.8231(13) 0.3512(8) 0.2448(14) 0.051(5) Uani 1 1 d . . . B31 B 1.0991(15) 0.0850(13) 0.4778(14) 0.054(5) Uani 1 1 d . . . H31 H 1.0900 0.0439 0.5162 0.065 Uiso 1 1 calc R . . B25 B 0.7005(15) 0.1136(10) -0.1928(14) 0.046(5) Uani 1 1 d . . . H25 H 0.6280 0.1091 -0.2549 0.055 Uiso 1 1 calc R . . B26 B 0.8845(16) 0.1880(10) -0.0899(12) 0.044(5) Uani 1 1 d U . . H26 H 0.9275 0.2305 -0.0878 0.053 Uiso 1 1 calc R . . B20 B 0.8838(13) 0.0483(9) -0.0635(12) 0.035(4) Uani 1 1 d . . . H20 H 0.9264 0.0036 -0.0437 0.042 Uiso 1 1 calc R . . O5 O 0.6748(13) 0.3667(9) -0.0097(13) 0.102(6) Uani 1 1 d . . . B35 B 1.1007(17) 0.2242(12) 0.4579(13) 0.056(6) Uani 1 1 d . . . H35 H 1.0914 0.2712 0.4841 0.067 Uiso 1 1 calc R . . B14 B 0.5897(15) 0.1732(11) 0.3239(17) 0.056(5) Uani 1 1 d U . . H14 H 0.5975 0.1806 0.3955 0.067 Uiso 1 1 calc R . . C5 C 0.7362(15) 0.3362(10) 0.0521(17) 0.060(5) Uani 1 1 d . . . B18 B 0.6181(14) 0.2340(10) 0.2664(14) 0.046(5) Uani 1 1 d U . . H18 H 0.6432 0.2805 0.3023 0.055 Uiso 1 1 calc R . . B19 B 0.5363(14) 0.2283(11) 0.1351(13) 0.047(5) Uani 1 1 d . . . H19 H 0.5104 0.2701 0.0876 0.057 Uiso 1 1 calc R . . B29 B 0.8014(14) 0.1516(11) -0.1984(13) 0.045(4) Uani 1 1 d U . . H29 H 0.7921 0.1733 -0.2652 0.054 Uiso 1 1 calc R . . C13 C 1.247(2) 0.4042(11) 0.4682(16) 0.081(7) Uani 1 1 d U . . H13A H 1.2911 0.3791 0.4546 0.121 Uiso 1 1 calc R . . H13B H 1.2139 0.3767 0.4919 0.121 Uiso 1 1 calc R . . H13C H 1.2834 0.4361 0.5151 0.121 Uiso 1 1 calc R . . B11 B 0.5490(13) 0.1514(10) 0.0865(15) 0.047(5) Uani 1 1 d . . . H11 H 0.5268 0.1458 0.0104 0.056 Uiso 1 1 calc R . . B27 B 0.7448(15) 0.1877(10) -0.1362(14) 0.047(5) Uani 1 1 d . . . H27 H 0.6996 0.2310 -0.1632 0.056 Uiso 1 1 calc R . . B13 B 0.5268(16) 0.0879(11) 0.1566(15) 0.054(6) Uani 1 1 d . . . H13 H 0.4943 0.0418 0.1229 0.064 Uiso 1 1 calc R . . B30 B 1.0215(15) 0.1570(11) 0.4542(15) 0.058(6) Uani 1 1 d U . . H30 H 0.9671 0.1609 0.4799 0.069 Uiso 1 1 calc R . . B21 B 0.7477(14) 0.0515(9) -0.1120(12) 0.037(4) Uani 1 1 d . . . H21 H 0.7046 0.0076 -0.1229 0.045 Uiso 1 1 calc R . . B22 B 0.9388(15) 0.1254(9) -0.0045(14) 0.040(4) Uani 1 1 d . . . H22 H 1.0161 0.1281 0.0490 0.048 Uiso 1 1 calc R . . B28 B 0.8023(14) 0.0679(11) -0.1837(13) 0.048(5) Uani 1 1 d . . . H28 H 0.7946 0.0342 -0.2400 0.057 Uiso 1 1 calc R . . B10 B 0.6984(15) 0.1607(8) 0.3137(12) 0.041(5) Uani 1 1 d . . . H10 H 0.7697 0.1607 0.3779 0.049 Uiso 1 1 calc R . . B34 B 1.1467(15) 0.1595(13) 0.5348(16) 0.061(6) Uani 1 1 d U . . H34 H 1.1668 0.1668 0.6101 0.074 Uiso 1 1 calc R . . C12 C 1.1741(16) 0.4365(11) 0.3789(13) 0.066(5) Uani 1 1 d U . . H12A H 1.1389 0.4040 0.3314 0.079 Uiso 1 1 calc R . . H12B H 1.2083 0.4634 0.3545 0.079 Uiso 1 1 calc R . . B24 B 0.9102(16) 0.1137(9) -0.1200(16) 0.045(5) Uani 1 1 d . . . H24 H 0.9712 0.1095 -0.1365 0.054 Uiso 1 1 calc R . . C10 C 1.0334(16) 0.5090(11) 0.2967(14) 0.070(5) Uani 1 1 d U . . H10A H 1.0726 0.5349 0.2770 0.083 Uiso 1 1 calc R . . H10B H 1.0034 0.4754 0.2497 0.083 Uiso 1 1 calc R . . B16 B 0.4921(14) 0.1298(11) 0.2365(15) 0.050(5) Uani 1 1 d . . . H16 H 0.4369 0.1086 0.2530 0.060 Uiso 1 1 calc R . . C11 C 1.0398(17) 0.4370(11) 0.4187(18) 0.075(6) Uani 1 1 d U . . H11A H 0.9950 0.4639 0.4284 0.112 Uiso 1 1 calc R . . H11B H 1.0794 0.4137 0.4760 0.112 Uiso 1 1 calc R . . H11C H 1.0041 0.4074 0.3680 0.112 Uiso 1 1 calc R . . B32 B 1.2141(19) 0.1097(15) 0.5004(17) 0.074(8) Uani 1 1 d U . . H32 H 1.2765 0.0827 0.5541 0.089 Uiso 1 1 calc R . . B17 B 0.4981(13) 0.2123(12) 0.2234(14) 0.048(5) Uani 1 1 d . . . H17 H 0.4471 0.2457 0.2305 0.058 Uiso 1 1 calc R . . B15 B 0.4590(15) 0.1616(10) 0.1232(16) 0.051(5) Uani 1 1 d . . . H15 H 0.3825 0.1611 0.0676 0.061 Uiso 1 1 calc R . . B33 B 1.2172(17) 0.1911(14) 0.4860(16) 0.068(8) Uani 1 1 d . . . H33 H 1.2838 0.2186 0.5301 0.082 Uiso 1 1 calc R . . N3 N 0.5771(14) 0.5004(9) 0.1924(14) 0.074(4) Uani 1 1 d DU . . N2 N 0.4306(15) 0.2930(10) -0.2096(12) 0.092(5) Uani 1 1 d DU . . C41 C 1.1532(18) 0.5266(10) 0.4713(14) 0.067(5) Uani 1 1 d U . . H41A H 1.1927 0.5051 0.5313 0.080 Uiso 1 1 calc R . . H41B H 1.1047 0.5522 0.4782 0.080 Uiso 1 1 calc R . . N4 N 1.1564(18) -0.1994(11) 0.4240(13) 0.133(8) Uani 1 1 d DU . . C50 C 0.9562(17) 0.5493(12) 0.2962(17) 0.080(7) Uani 1 1 d U . . H50A H 0.9179 0.5669 0.2337 0.120 Uiso 1 1 calc R . . H50B H 0.9847 0.5836 0.3411 0.120 Uiso 1 1 calc R . . H50C H 0.9153 0.5240 0.3134 0.120 Uiso 1 1 calc R . . C30 C 0.5902(15) 0.4376(11) 0.244(2) 0.096(7) Uani 1 1 d DU . . H30A H 0.6302 0.4096 0.2282 0.115 Uiso 1 1 calc R . . H30B H 0.6256 0.4458 0.3121 0.115 Uiso 1 1 calc R . . C33 C 0.6743(18) 0.5231(13) 0.211(2) 0.106(8) Uani 1 1 d U . . H33A H 0.7033 0.4906 0.1888 0.127 Uiso 1 1 calc R . . H33B H 0.7145 0.5264 0.2795 0.127 Uiso 1 1 calc R . . C37 C 0.443(2) 0.3634(12) -0.1835(17) 0.099(7) Uani 1 1 d DU . . H37A H 0.4036 0.3729 -0.1522 0.119 Uiso 1 1 calc R . . H37B H 0.5103 0.3708 -0.1377 0.119 Uiso 1 1 calc R . . C34 C 0.480(2) 0.2128(13) -0.296(2) 0.153(15) Uani 1 1 d DU . . H34A H 0.5099 0.2079 -0.3362 0.230 Uiso 1 1 calc R . . H34B H 0.4152 0.1958 -0.3268 0.230 Uiso 1 1 calc R . . H34C H 0.5178 0.1900 -0.2372 0.230 Uiso 1 1 calc R . . C36 C 0.484(3) 0.2580(15) -0.1199(17) 0.147(12) Uani 1 1 d DU . . H36A H 0.4533 0.2657 -0.0803 0.221 Uiso 1 1 calc R . . H36B H 0.5500 0.2724 -0.0880 0.221 Uiso 1 1 calc R . . H36C H 0.4820 0.2129 -0.1328 0.221 Uiso 1 1 calc R . . C42 C 1.218(2) 0.5706(13) 0.4479(17) 0.098(9) Uani 1 1 d U . . H42A H 1.2489 0.6016 0.4978 0.148 Uiso 1 1 calc R . . H42B H 1.1788 0.5923 0.3890 0.148 Uiso 1 1 calc R . . H42C H 1.2668 0.5454 0.4424 0.148 Uiso 1 1 calc R . . C35 C 0.477(2) 0.2821(12) -0.275(2) 0.113(8) Uani 1 1 d DU . . H35A H 0.4394 0.3050 -0.3339 0.136 Uiso 1 1 calc R . . H35B H 0.5424 0.2993 -0.2447 0.136 Uiso 1 1 calc R . . C40 C 1.155(4) -0.1270(14) 0.429(4) 0.181(14) Uani 0.50 1 d PDU A 1 H40A H 1.0987 -0.1145 0.4359 0.217 Uiso 0.50 1 calc PR A 1 H40B H 1.1458 -0.1102 0.3683 0.217 Uiso 0.50 1 calc PR A 1 C446 C 1.052(3) -0.2096(15) 0.350(4) 0.155(15) Uani 0.50 1 d PDU A 1 H44C H 1.0084 -0.1927 0.3727 0.186 Uiso 0.50 1 calc PR A 1 H44D H 1.0391 -0.1868 0.2921 0.186 Uiso 0.50 1 calc PR A 1 C38 C 1.108(6) -0.227(3) 0.325(2) 0.137(12) Uani 0.50 1 d PDU A 2 H38A H 1.1549 -0.2476 0.3100 0.165 Uiso 0.50 1 calc PR A 2 H38B H 1.0730 -0.1946 0.2781 0.165 Uiso 0.50 1 calc PR A 2 C444 C 1.201(7) -0.132(3) 0.414(3) 0.173(13) Uani 0.50 1 d PDU A 2 H44A H 1.2508 -0.1392 0.3950 0.208 Uiso 0.50 1 calc PR A 2 H44B H 1.1495 -0.1064 0.3645 0.208 Uiso 0.50 1 calc PR A 2 C63 C 1.117(2) -0.1971(14) 0.4953(18) 0.143(9) Uani 1 1 d DU A . H63A H 1.1014 -0.2402 0.5068 0.171 Uiso 1 1 calc R B 1 H63B H 1.1664 -0.1798 0.5551 0.171 Uiso 1 1 calc R B 1 C64 C 1.027(3) -0.156(2) 0.458(3) 0.222(17) Uani 1 1 d DU . . H64A H 1.0023 -0.1545 0.5030 0.332 Uiso 1 1 calc R A . H64B H 0.9776 -0.1730 0.3987 0.332 Uiso 1 1 calc R . . H64C H 1.0425 -0.1128 0.4471 0.332 Uiso 1 1 calc R . . C31 C 0.4987(14) 0.4034(12) 0.224(2) 0.091(8) Uani 1 1 d DU . . H31A H 0.5140 0.3642 0.2593 0.137 Uiso 1 1 calc R . . H31B H 0.4637 0.3938 0.1568 0.137 Uiso 1 1 calc R . . H31C H 0.4592 0.4300 0.2410 0.137 Uiso 1 1 calc R . . N8 N 0.8186(13) -0.1963(9) -0.0717(12) 0.064(4) Uani 1 1 d U . . C67 C 0.7418(14) -0.1505(10) -0.1332(14) 0.056(4) Uani 1 1 d U . . H67A H 0.7365 -0.1172 -0.0933 0.067 Uiso 1 1 calc R . . H67B H 0.6800 -0.1730 -0.1632 0.067 Uiso 1 1 calc R . . C66 C 0.7759(18) -0.2294(10) -0.0116(15) 0.063(5) Uani 1 1 d U . . H66A H 0.7603 -0.1971 0.0230 0.076 Uiso 1 1 calc R . . H66B H 0.7160 -0.2515 -0.0537 0.076 Uiso 1 1 calc R . . C90 C 0.6789(17) 0.5867(10) 0.1673(18) 0.098(9) Uani 1 1 d U . . H90A H 0.7455 0.5965 0.1842 0.147 Uiso 1 1 calc R . . H90B H 0.6527 0.6200 0.1904 0.147 Uiso 1 1 calc R . . H90C H 0.6415 0.5840 0.0994 0.147 Uiso 1 1 calc R . . C68 C 0.5028(18) 0.4982(12) 0.0884(17) 0.083(6) Uani 1 1 d DU . . H68A H 0.4417 0.4804 0.0803 0.099 Uiso 1 1 calc R . . H68B H 0.4909 0.5408 0.0607 0.099 Uiso 1 1 calc R . . C61 C 1.032(3) -0.2801(12) 0.3288(15) 0.130(11) Uani 1 1 d DU . . H61A H 0.9944 -0.2862 0.2614 0.195 Uiso 0.50 1 calc PR A 1 H61B H 0.9971 -0.2964 0.3602 0.195 Uiso 0.50 1 calc PR A 1 H61C H 1.0931 -0.3025 0.3513 0.195 Uiso 0.50 1 calc PR A 1 H61D H 0.9659 -0.2868 0.2816 0.195 Uiso 0.50 1 d PR A 2 H61E H 1.0449 -0.3033 0.3855 0.195 Uiso 0.50 1 d PR A 2 H61F H 1.0751 -0.2951 0.3049 0.195 Uiso 0.50 1 d PR A 2 C80 C 0.268(2) 0.2751(13) -0.211(2) 0.114(9) Uani 1 1 d U . . H80A H 0.2010 0.2625 -0.2498 0.171 Uiso 1 1 calc R . . H80B H 0.2695 0.3176 -0.1866 0.171 Uiso 1 1 calc R . . H80C H 0.2983 0.2457 -0.1585 0.171 Uiso 1 1 calc R . . C91 C 0.535(3) 0.5475(15) 0.233(3) 0.125(9) Uani 1 1 d U . . H91A H 0.4719 0.5334 0.2216 0.187 Uiso 1 1 calc R . . H91B H 0.5303 0.5886 0.2042 0.187 Uiso 1 1 calc R . . H91C H 0.5771 0.5509 0.3006 0.187 Uiso 1 1 calc R . . C69 C 0.548(2) 0.4559(13) 0.043(2) 0.107(9) Uani 1 1 d DU . . H69A H 0.5044 0.4525 -0.0235 0.160 Uiso 1 1 calc R . . H69B H 0.5587 0.4140 0.0717 0.160 Uiso 1 1 calc R . . H69C H 0.6086 0.4739 0.0534 0.160 Uiso 1 1 calc R . . C71 C 0.415(3) 0.4100(16) -0.264(2) 0.154(14) Uani 1 1 d DU . . H71A H 0.4258 0.4530 -0.2396 0.231 Uiso 1 1 calc R . . H71B H 0.3481 0.4044 -0.3091 0.231 Uiso 1 1 calc R . . H71C H 0.4552 0.4024 -0.2944 0.231 Uiso 1 1 calc R . . C60 C 1.243(2) -0.2421(17) 0.470(2) 0.159(11) Uani 1 1 d DU A . H60A H 1.2730 -0.2462 0.4291 0.239 Uiso 1 1 calc R . . H60B H 1.2234 -0.2836 0.4804 0.239 Uiso 1 1 calc R . . H60C H 1.2893 -0.2239 0.5296 0.239 Uiso 1 1 calc R . . C62 C 1.244(3) -0.0946(17) 0.507(2) 0.191(16) Uani 1 1 d DU . . H62A H 1.2659 -0.0613 0.4798 0.287 Uiso 0.50 1 calc PR A 1 H62B H 1.2947 -0.1257 0.5376 0.287 Uiso 0.50 1 calc PR A 1 H62C H 1.2270 -0.0763 0.5525 0.287 Uiso 0.50 1 calc PR A 1 H62D H 1.2693 -0.0542 0.4995 0.287 Uiso 0.50 1 d PR A 2 H62E H 1.2953 -0.1194 0.5551 0.287 Uiso 0.50 1 d PR A 2 H62F H 1.1938 -0.0871 0.5251 0.287 Uiso 0.50 1 d PR A 2 C70 C 0.3207(18) 0.2743(16) -0.269(2) 0.115(8) Uani 1 1 d DU . . H70A H 0.2892 0.3039 -0.3214 0.138 Uiso 1 1 calc R . . H70B H 0.3162 0.2316 -0.2950 0.138 Uiso 1 1 calc R . . N33 N 0.7835(17) 0.4851(10) -0.1421(15) 0.094(5) Uani 1 1 d DU . . C103 C 0.8523(16) -0.2411(9) -0.1159(15) 0.061(5) Uani 1 1 d U . . H10C H 0.9029 -0.2674 -0.0678 0.073 Uiso 1 1 calc R . . H10D H 0.8802 -0.2186 -0.1507 0.073 Uiso 1 1 calc R . . C104 C 0.7683(14) -0.2842(10) -0.1845(15) 0.065(5) Uani 1 1 d U . . H10E H 0.7924 -0.3142 -0.2143 0.097 Uiso 1 1 calc R . . H10F H 0.7184 -0.2581 -0.2323 0.097 Uiso 1 1 calc R . . H10G H 0.7416 -0.3072 -0.1498 0.097 Uiso 1 1 calc R . . C102 C 0.7582(15) -0.1185(10) -0.2108(16) 0.066(6) Uani 1 1 d . . . H10H H 0.7046 -0.0904 -0.2475 0.100 Uiso 1 1 calc R . . H10I H 0.7627 -0.1508 -0.2515 0.100 Uiso 1 1 calc R . . H10J H 0.8176 -0.0942 -0.1821 0.100 Uiso 1 1 calc R . . N99 N 1.454(3) 0.4672(15) 0.424(2) 0.165(13) Uani 1 1 d DU . . C112 C 1.483(2) 0.5858(13) 0.481(2) 0.118(9) Uani 1 1 d DU . . H11D H 1.5439 0.6016 0.4885 0.177 Uiso 1 1 calc R . . H11E H 1.4806 0.5896 0.5401 0.177 Uiso 1 1 calc R . . H11F H 1.4305 0.6104 0.4330 0.177 Uiso 1 1 calc R . . C100 C 0.8479(19) -0.2777(14) 0.059(2) 0.106(11) Uani 1 1 d . . . H10K H 0.8194 -0.2972 0.0948 0.159 Uiso 1 1 calc R . . H10L H 0.9068 -0.2558 0.1016 0.159 Uiso 1 1 calc R . . H10M H 0.8626 -0.3102 0.0249 0.159 Uiso 1 1 calc R . . C101 C 0.9132(19) -0.1543(12) -0.0028(17) 0.090(8) Uani 1 1 d . . . H10N H 0.8949 -0.1228 0.0300 0.135 Uiso 1 1 calc R . . H10O H 0.9385 -0.1331 -0.0401 0.135 Uiso 1 1 calc R . . H10P H 0.9622 -0.1821 0.0427 0.135 Uiso 1 1 calc R . . C111 C 1.471(3) 0.5169(15) 0.452(3) 0.128(11) Uani 1 1 d DU . . C144 C 0.808(3) 0.3706(13) -0.146(3) 0.157(14) Uani 1 1 d DU . . H14A H 0.8455 0.3386 -0.1587 0.236 Uiso 1 1 calc R . . H14B H 0.7401 0.3640 -0.1881 0.236 Uiso 1 1 calc R . . H14C H 0.8206 0.3674 -0.0816 0.236 Uiso 1 1 calc R . . C142 C 0.837(3) 0.4361(12) -0.164(3) 0.140(9) Uani 1 1 d DU . . H14D H 0.9067 0.4422 -0.1236 0.168 Uiso 1 1 calc R . . H14E H 0.8236 0.4398 -0.2294 0.168 Uiso 1 1 calc R . . C141 C 0.676(2) 0.4782(18) -0.199(2) 0.159(12) Uani 1 1 d DU . . H14F H 0.6445 0.5141 -0.1859 0.191 Uiso 1 1 calc R . . H14G H 0.6554 0.4392 -0.1807 0.191 Uiso 1 1 calc R . . C140 C 0.803(4) 0.5424(17) -0.172(3) 0.197(16) Uani 1 1 d U . . H14H H 0.7679 0.5762 -0.1608 0.296 Uiso 1 1 calc R . . H14I H 0.7841 0.5400 -0.2386 0.296 Uiso 1 1 calc R . . H14J H 0.8720 0.5511 -0.1372 0.296 Uiso 1 1 calc R . . C151 C 0.799(4) 0.533(2) 0.014(3) 0.21(2) Uani 1 1 d DU . . H15A H 0.8208 0.5208 0.0793 0.313 Uiso 1 1 calc R . . H15B H 0.7308 0.5440 -0.0143 0.313 Uiso 1 1 calc R . . H15C H 0.8353 0.5697 0.0122 0.313 Uiso 1 1 calc R . . C143 C 0.643(3) 0.476(2) -0.304(2) 0.21(2) Uani 1 1 d DU . . H14K H 0.5736 0.4710 -0.3379 0.308 Uiso 1 1 calc R . . H14L H 0.6736 0.4405 -0.3180 0.308 Uiso 1 1 calc R . . H14M H 0.6610 0.5153 -0.3235 0.308 Uiso 1 1 calc R . . C150 C 0.813(3) 0.4799(18) -0.0375(16) 0.172(12) Uani 1 1 d DU . . H15D H 0.7787 0.4433 -0.0300 0.206 Uiso 1 1 calc R . . H15E H 0.8818 0.4694 -0.0050 0.206 Uiso 1 1 calc R . . C700 C 0.562(2) -0.2185(18) -0.4244(17) 0.140(13) Uani 1 1 d DU . . H70C H 0.5446 -0.2005 -0.3789 0.210 Uiso 1 1 calc R . . H70D H 0.6272 -0.2057 -0.4088 0.210 Uiso 1 1 calc R . . H70E H 0.5585 -0.2644 -0.4230 0.210 Uiso 1 1 calc R . . C701 C 0.493(2) -0.195(2) -0.522(2) 0.133(12) Uani 1 1 d DU . . N12 N 0.435(3) -0.174(2) -0.589(3) 0.208(18) Uani 1 1 d DU . . Sn5 Sn 0.69229(8) 0.08254(5) 0.19564(8) 0.0387(3) Uani 1 1 d . . . Sn6 Sn 0.70047(8) 0.21489(5) 0.17549(8) 0.0364(3) Uani 1 1 d . . . Sn3 Sn 0.97094(8) 0.08148(5) 0.31860(8) 0.0397(3) Uani 1 1 d . . . Sn4 Sn 0.97513(9) 0.21478(5) 0.30069(8) 0.0400(3) Uani 1 1 d . . . Sn2 Sn 0.83506(8) 0.20070(5) 0.02902(8) 0.0369(3) Uani 1 1 d . . . Sn1 Sn 0.83391(8) 0.06849(5) 0.05296(8) 0.0362(3) Uani 1 1 d . . . Mo2 Mo 0.83556(11) 0.29208(6) 0.15778(10) 0.0364(3) Uani 1 1 d . . . Mo1 Mo 0.83097(11) -0.00445(6) 0.19702(10) 0.0348(3) Uani 1 1 d . . . 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 B4 0.024(10) 0.058(13) 0.046(10) 0.000(10) 0.018(8) 0.001(9) B1 0.061(11) 0.053(12) 0.020(9) -0.006(8) 0.031(9) 0.000(10) B3 0.031(9) 0.083(15) 0.035(11) -0.018(11) 0.006(8) -0.010(13) B2 0.061(15) 0.071(16) 0.046(11) 0.020(12) 0.026(11) -0.006(13) O6 0.063(9) 0.052(8) 0.098(11) -0.035(8) 0.039(9) 0.002(7) O2 0.077(11) 0.067(9) 0.058(9) -0.029(7) 0.027(8) -0.028(8) O1 0.077(11) 0.046(8) 0.091(11) -0.006(7) 0.027(9) 0.031(8) O4 0.064(10) 0.080(10) 0.087(11) -0.014(8) 0.055(9) -0.021(8) N1 0.061(8) 0.066(9) 0.036(7) 0.001(5) 0.029(6) -0.007(5) C2 0.059(12) 0.047(10) 0.034(9) 0.011(8) 0.034(9) 0.017(9) O3 0.134(17) 0.121(15) 0.047(9) 0.027(9) 0.027(10) -0.029(13) C3 0.048(11) 0.061(12) 0.036(9) -0.010(8) 0.021(9) -0.012(9) C1 0.061(13) 0.044(11) 0.049(11) 0.005(8) 0.021(10) 0.006(10) C4 0.062(13) 0.046(10) 0.055(11) -0.017(9) 0.038(10) -0.019(10) B23 0.043(10) 0.052(13) 0.043(11) 0.003(9) 0.027(9) 0.002(9) B12 0.090(17) 0.035(11) 0.055(12) 0.013(9) 0.058(13) 0.012(11) C6 0.033(10) 0.038(10) 0.069(13) 0.004(9) 0.013(9) -0.004(8) B31 0.039(12) 0.074(16) 0.041(11) 0.006(11) 0.013(9) 0.006(12) B25 0.039(11) 0.051(12) 0.042(11) 0.012(9) 0.016(9) 0.005(9) B26 0.057(13) 0.052(12) 0.024(8) 0.005(7) 0.018(8) -0.006(9) B20 0.031(10) 0.040(10) 0.031(9) 0.006(7) 0.012(8) -0.002(8) O5 0.059(10) 0.124(15) 0.097(13) 0.060(11) 0.016(10) 0.015(10) B35 0.054(14) 0.069(15) 0.025(9) -0.007(9) 0.002(9) 0.009(11) B14 0.039(11) 0.068(14) 0.067(15) 0.000(10) 0.029(11) 0.019(10) C5 0.049(12) 0.064(13) 0.085(16) 0.009(12) 0.047(12) 0.003(10) B18 0.024(10) 0.051(12) 0.040(11) -0.008(8) -0.004(8) 0.006(8) B19 0.030(10) 0.077(16) 0.031(9) -0.009(9) 0.011(8) 0.014(10) B29 0.061(11) 0.050(11) 0.040(10) -0.008(9) 0.038(9) -0.004(10) C13 0.105(18) 0.072(15) 0.066(12) -0.003(11) 0.041(12) 0.022(12) B11 0.040(10) 0.030(9) 0.059(13) -0.022(9) 0.013(9) -0.008(9) B27 0.042(12) 0.041(11) 0.049(12) 0.001(9) 0.014(10) 0.004(9) B13 0.048(12) 0.056(13) 0.053(12) -0.042(11) 0.021(10) -0.010(11) B30 0.040(8) 0.052(14) 0.054(13) 0.015(10) -0.001(9) -0.009(9) B21 0.048(11) 0.035(10) 0.031(9) -0.005(7) 0.021(9) -0.007(8) B22 0.047(11) 0.040(11) 0.045(11) 0.000(8) 0.032(9) -0.001(9) B28 0.039(11) 0.066(14) 0.041(10) -0.029(10) 0.021(9) -0.017(10) B10 0.065(12) 0.035(11) 0.024(9) -0.003(7) 0.021(9) 0.009(9) B34 0.041(9) 0.087(19) 0.049(13) -0.004(12) 0.014(9) -0.003(12) C12 0.076(12) 0.088(14) 0.039(9) -0.009(8) 0.032(9) 0.013(9) B24 0.049(12) 0.035(10) 0.066(14) -0.008(9) 0.039(11) -0.010(9) C10 0.064(12) 0.083(14) 0.047(8) 0.004(8) 0.014(8) 0.002(9) B16 0.043(11) 0.061(14) 0.052(13) 0.008(10) 0.026(10) -0.004(10) C11 0.062(14) 0.073(14) 0.095(16) 0.014(11) 0.042(12) -0.008(9) B32 0.044(12) 0.12(2) 0.046(13) -0.022(14) 0.011(11) -0.008(12) B17 0.027(9) 0.069(14) 0.059(12) -0.003(11) 0.028(9) -0.011(10) B15 0.038(10) 0.046(13) 0.066(14) -0.014(10) 0.022(10) 0.008(9) B33 0.032(12) 0.10(2) 0.049(13) -0.032(13) 0.004(10) -0.016(13) N3 0.061(9) 0.081(10) 0.081(9) 0.024(8) 0.035(8) 0.006(8) N2 0.086(11) 0.099(11) 0.060(9) -0.039(8) 0.008(8) -0.011(11) C41 0.086(14) 0.071(12) 0.048(9) -0.018(8) 0.036(9) -0.016(9) N4 0.196(19) 0.098(11) 0.041(9) 0.021(8) 0.003(9) -0.063(11) C50 0.065(14) 0.098(18) 0.076(15) 0.019(12) 0.031(12) 0.011(10) C30 0.056(12) 0.100(13) 0.122(17) 0.052(13) 0.034(13) 0.009(11) C33 0.054(10) 0.086(15) 0.16(2) 0.063(14) 0.033(11) 0.014(10) C37 0.095(17) 0.102(12) 0.077(15) -0.031(10) 0.022(14) 0.000(12) C34 0.10(2) 0.14(2) 0.14(2) -0.04(2) -0.014(18) 0.089(19) C36 0.19(3) 0.119(17) 0.069(14) -0.015(13) 0.012(14) 0.01(2) C42 0.11(2) 0.097(19) 0.077(15) -0.002(14) 0.034(14) -0.047(14) C35 0.110(17) 0.108(17) 0.120(17) -0.018(15) 0.052(15) 0.025(16) C40 0.23(3) 0.099(12) 0.08(2) 0.018(16) -0.041(18) -0.090(15) C446 0.20(2) 0.087(16) 0.079(15) -0.003(19) -0.015(19) -0.067(18) C38 0.21(3) 0.08(2) 0.067(13) -0.007(14) 0.019(13) -0.058(18) C444 0.21(3) 0.134(17) 0.076(17) 0.009(14) -0.015(18) -0.115(18) C63 0.20(2) 0.092(18) 0.095(15) -0.030(14) 0.037(16) -0.064(16) C64 0.22(4) 0.21(5) 0.16(4) -0.04(3) 0.03(3) -0.01(2) C31 0.049(12) 0.101(17) 0.13(2) 0.055(16) 0.051(14) 0.021(11) N8 0.068(10) 0.079(11) 0.055(9) 0.017(8) 0.038(8) 0.009(8) C67 0.044(10) 0.061(12) 0.069(12) 0.006(8) 0.033(9) 0.000(8) C66 0.084(15) 0.050(11) 0.066(12) 0.002(8) 0.044(11) -0.011(10) C90 0.068(14) 0.043(12) 0.13(2) 0.013(12) -0.001(13) -0.017(10) C68 0.076(13) 0.083(15) 0.092(11) 0.027(10) 0.043(9) -0.011(11) C61 0.22(3) 0.081(15) 0.035(10) 0.007(10) 0.012(13) -0.055(15) C80 0.15(2) 0.080(19) 0.14(3) -0.033(17) 0.10(2) -0.008(18) C91 0.16(3) 0.099(17) 0.16(2) -0.011(17) 0.11(2) 0.000(18) C69 0.10(2) 0.13(2) 0.102(17) -0.019(16) 0.061(17) -0.046(17) C71 0.20(4) 0.117(18) 0.14(3) 0.013(18) 0.07(3) 0.04(3) C60 0.18(2) 0.15(2) 0.10(2) 0.000(19) 0.026(15) -0.046(18) C62 0.23(3) 0.143(19) 0.077(16) 0.005(14) -0.030(18) -0.114(19) C70 0.103(13) 0.15(2) 0.083(15) -0.066(15) 0.037(10) -0.032(14) N33 0.111(13) 0.093(11) 0.099(11) 0.014(11) 0.067(11) -0.025(11) C103 0.073(13) 0.035(10) 0.074(14) 0.009(9) 0.033(11) 0.008(8) C104 0.053(11) 0.059(12) 0.098(15) 0.001(11) 0.049(11) -0.001(9) C102 0.056(13) 0.065(14) 0.083(15) 0.003(11) 0.037(12) -0.004(11) N99 0.18(3) 0.16(2) 0.13(2) -0.04(2) 0.05(2) -0.02(3) C112 0.12(2) 0.13(2) 0.10(2) -0.008(19) 0.048(18) -0.02(2) C100 0.091(19) 0.12(2) 0.13(2) 0.09(2) 0.076(18) 0.037(17) C101 0.11(2) 0.091(18) 0.080(17) -0.019(14) 0.048(16) -0.044(16) C111 0.14(3) 0.16(2) 0.12(2) -0.05(2) 0.09(2) -0.03(2) C144 0.16(3) 0.118(14) 0.26(4) 0.10(2) 0.16(3) 0.07(2) C142 0.16(2) 0.120(17) 0.17(2) 0.038(18) 0.094(19) 0.021(16) C141 0.113(14) 0.12(2) 0.19(2) 0.05(2) 0.021(17) 0.023(15) C140 0.23(4) 0.097(16) 0.23(3) 0.07(3) 0.09(3) -0.03(2) C151 0.23(5) 0.26(4) 0.11(2) -0.08(3) 0.06(3) -0.07(4) C143 0.19(4) 0.13(3) 0.17(2) 0.00(3) -0.02(2) 0.03(3) C150 0.22(3) 0.18(3) 0.104(13) -0.022(17) 0.068(16) -0.07(2) C700 0.16(3) 0.20(4) 0.065(16) 0.001(17) 0.056(17) -0.04(3) C701 0.12(3) 0.19(3) 0.12(2) 0.05(2) 0.09(2) 0.04(2) N12 0.16(4) 0.24(4) 0.18(3) 0.08(3) 0.05(3) 0.06(3) Sn5 0.0391(7) 0.0358(6) 0.0448(6) -0.0038(5) 0.0227(5) -0.0012(5) Sn6 0.0360(6) 0.0371(6) 0.0386(6) -0.0013(5) 0.0196(5) -0.0006(5) Sn3 0.0380(7) 0.0387(7) 0.0382(6) -0.0005(5) 0.0143(5) 0.0016(5) Sn4 0.0391(7) 0.0395(7) 0.0409(6) -0.0052(5) 0.0181(5) -0.0031(5) Sn2 0.0412(7) 0.0336(6) 0.0379(6) 0.0001(5) 0.0201(5) -0.0010(5) Sn1 0.0419(7) 0.0329(6) 0.0357(6) 0.0006(5) 0.0198(5) -0.0003(5) Mo2 0.0362(8) 0.0309(7) 0.0443(8) -0.0022(6) 0.0208(7) -0.0019(6) Mo1 0.0419(8) 0.0300(7) 0.0352(7) -0.0005(6) 0.0204(7) 0.0005(6) _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 B4 B33 1.75(3) . ? B4 B3 1.77(3) . ? B4 B1 1.86(3) . ? B4 B35 1.90(3) . ? B4 Sn4 2.369(18) . ? B1 B3 1.76(2) . ? B1 B2 1.77(3) . ? B1 Sn3 2.444(19) . ? B1 Sn4 2.458(19) . ? B3 B33 1.72(3) . ? B3 B2 1.73(4) . ? B3 B32 1.78(4) . ? B2 B32 1.78(3) . ? B2 B31 1.89(3) . ? B2 Sn3 2.35(2) . ? O6 C6 1.19(2) . ? O2 C2 1.17(2) . ? O1 C1 1.21(2) . ? O4 C4 1.18(2) . ? N1 C11 1.47(2) . ? N1 C12 1.50(2) . ? N1 C41 1.52(2) . ? N1 C10 1.56(2) . ? C2 Mo1 1.92(2) . ? O3 C3 1.20(2) . ? C3 Mo1 1.902(19) . ? C1 Mo1 1.89(2) . ? C4 Mo2 1.943(18) . ? B23 B25 1.72(3) . ? B23 B27 1.75(3) . ? B23 B21 1.86(3) . ? B23 Sn2 2.49(2) . ? B23 Sn1 2.49(2) . ? B12 B16 1.78(3) . ? B12 B14 1.78(3) . ? B12 B10 1.80(3) . ? B12 B13 1.87(3) . ? B12 Sn5 2.335(18) . ? C6 Mo2 1.93(2) . ? B31 B32 1.73(3) . ? B31 B34 1.77(4) . ? B31 B30 1.85(3) . ? B31 Sn3 2.38(2) . ? B25 B21 1.73(3) . ? B25 B27 1.76(3) . ? B25 B28 1.79(3) . ? B25 B29 1.80(3) . ? B26 B24 1.72(3) . ? B26 B29 1.77(3) . ? B26 B22 1.79(3) . ? B26 B27 1.94(3) . ? B26 Sn2 2.369(18) . ? B20 B28 1.78(3) . ? B20 B24 1.78(3) . ? B20 B22 1.85(3) . ? B20 B21 1.88(3) . ? B20 Sn1 2.358(18) . ? O5 C5 1.18(2) . ? B35 B34 1.74(3) . ? B35 B33 1.79(3) . ? B35 B30 1.85(3) . ? B35 Sn4 2.352(19) . ? B14 B18 1.74(3) . ? B14 B16 1.75(3) . ? B14 B17 1.76(3) . ? B14 B10 1.79(3) . ? C5 Mo2 1.90(2) . ? B18 B17 1.72(3) . ? B18 B19 1.87(3) . ? B18 B10 1.89(3) . ? B18 Sn6 2.37(2) . ? B19 B15 1.79(3) . ? B19 B17 1.79(3) . ? B19 B11 1.83(3) . ? B19 Sn6 2.335(19) . ? B29 B24 1.75(3) . ? B29 B28 1.76(3) . ? B29 B27 1.77(3) . ? C13 C12 1.50(3) . ? B11 B15 1.76(3) . ? B11 B13 1.86(3) . ? B11 Sn6 2.484(17) . ? B11 Sn5 2.53(2) . ? B27 Sn2 2.35(2) . ? B13 B15 1.80(3) . ? B13 B16 1.82(3) . ? B13 Sn5 2.35(2) . ? B30 B34 1.76(3) . ? B30 Sn3 2.48(2) . ? B30 Sn4 2.51(2) . ? B21 B28 1.75(3) . ? B21 Sn1 2.349(17) . ? B22 B24 1.69(3) . ? B22 Sn2 2.480(18) . ? B22 Sn1 2.509(18) . ? B28 B24 1.78(3) . ? B10 Sn5 2.456(16) . ? B10 Sn6 2.487(18) . ? B34 B32 1.74(4) . ? B34 B33 1.74(3) . ? C10 C50 1.46(3) . ? B16 B17 1.74(3) . ? B16 B15 1.76(3) . ? B32 B33 1.72(4) . ? B17 B15 1.77(3) . ? N3 C33 1.47(3) . ? N3 C91 1.48(3) . ? N3 C30 1.509(17) . ? N3 C68 1.51(3) . ? N2 C36 1.466(18) . ? N2 C37 1.51(3) . ? N2 C35 1.529(17) . ? N2 C70 1.56(3) . ? C41 C42 1.53(3) . ? N4 C60 1.490(19) . ? N4 C38 1.509(19) . ? N4 C446 1.51(2) . ? N4 C40 1.51(2) . ? N4 C63 1.522(18) . ? N4 C444 1.61(6) . ? C30 C31 1.483(17) . ? C33 C90 1.52(3) . ? C37 C71 1.501(18) . ? C34 C35 1.488(18) . ? C40 C62 1.51(2) . ? C40 C63 2.05(8) . ? C446 C61 1.51(2) . ? C38 C61 1.62(7) . ? C444 C62 1.52(2) . ? C63 C64 1.514(18) . ? N8 C103 1.41(2) . ? N8 C67 1.48(2) . ? N8 C66 1.56(2) . ? N8 C101 1.62(3) . ? C67 C102 1.53(3) . ? C66 C100 1.53(3) . ? C68 C69 1.498(18) . ? C80 C70 1.50(3) . ? N33 C140 1.37(3) . ? N33 C142 1.458(18) . ? N33 C141 1.49(4) . ? N33 C150 1.511(17) . ? C103 C104 1.54(3) . ? N99 C111 1.109(17) . ? C112 C111 1.494(17) . ? C144 C142 1.501(18) . ? C141 C143 1.498(19) . ? C151 C150 1.460(19) . ? C700 C701 1.494(17) . ? C701 N12 1.109(17) . ? Sn5 Sn6 2.7865(16) . ? Sn5 Mo1 2.8073(18) . ? Sn6 Mo2 2.7611(18) . ? Sn3 Mo1 2.7812(18) . ? Sn3 Sn4 2.7964(16) . ? Sn4 Mo2 2.8014(19) . ? Sn2 Sn1 2.7827(15) . ? Sn2 Mo2 2.7956(18) . ? Sn1 Mo1 2.7700(17) . ? 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 B33 B4 B3 58.2(13) . . ? B33 B4 B1 105.1(16) . . ? B3 B4 B1 58.0(11) . . ? B33 B4 B35 58.4(12) . . ? B3 B4 B35 105.2(15) . . ? B1 B4 B35 108.5(14) . . ? B33 B4 Sn4 118.7(12) . . ? B3 B4 Sn4 120.9(13) . . ? B1 B4 Sn4 69.8(8) . . ? B35 B4 Sn4 65.8(8) . . ? B3 B1 B2 58.4(14) . . ? B3 B1 B4 58.4(12) . . ? B2 B1 B4 105.4(13) . . ? B3 B1 Sn3 117.6(12) . . ? B2 B1 Sn3 65.4(10) . . ? B4 B1 Sn3 119.3(9) . . ? B3 B1 Sn4 116.8(12) . . ? B2 B1 Sn4 118.8(11) . . ? B4 B1 Sn4 64.8(8) . . ? Sn3 B1 Sn4 69.6(5) . . ? B33 B3 B2 108.6(17) . . ? B33 B3 B1 111.4(16) . . ? B2 B3 B1 61.1(12) . . ? B33 B3 B4 60.4(14) . . ? B2 B3 B4 111.7(14) . . ? B1 B3 B4 63.7(12) . . ? B33 B3 B32 58.7(14) . . ? B2 B3 B32 60.9(14) . . ? B1 B3 B32 110.7(15) . . ? B4 B3 B32 108.9(16) . . ? B3 B2 B1 60.5(12) . . ? B3 B2 B32 61.2(14) . . ? B1 B2 B32 110.4(19) . . ? B3 B2 B31 107.2(17) . . ? B1 B2 B31 112.9(17) . . ? B32 B2 B31 56.1(13) . . ? B3 B2 Sn3 124.6(16) . . ? B1 B2 Sn3 71.2(10) . . ? B32 B2 Sn3 119.2(15) . . ? B31 B2 Sn3 67.4(10) . . ? C11 N1 C12 111.0(17) . . ? C11 N1 C41 109.0(15) . . ? C12 N1 C41 111.8(16) . . ? C11 N1 C10 106.0(16) . . ? C12 N1 C10 107.3(14) . . ? C41 N1 C10 111.6(16) . . ? O2 C2 Mo1 176.3(15) . . ? O3 C3 Mo1 176.6(17) . . ? O1 C1 Mo1 176.5(17) . . ? O4 C4 Mo2 175.0(19) . . ? B25 B23 B27 60.9(11) . . ? B25 B23 B21 57.6(10) . . ? B27 B23 B21 105.0(13) . . ? B25 B23 Sn2 118.6(12) . . ? B27 B23 Sn2 64.6(9) . . ? B21 B23 Sn2 116.1(11) . . ? B25 B23 Sn1 115.7(11) . . ? B27 B23 Sn1 117.1(12) . . ? B21 B23 Sn1 63.4(8) . . ? Sn2 B23 Sn1 68.0(5) . . ? B16 B12 B14 59.0(12) . . ? B16 B12 B10 109.4(14) . . ? B14 B12 B10 60.0(11) . . ? B16 B12 B13 59.9(12) . . ? B14 B12 B13 108.4(16) . . ? B10 B12 B13 113.8(13) . . ? B16 B12 Sn5 121.6(12) . . ? B14 B12 Sn5 124.3(12) . . ? B10 B12 Sn5 71.6(9) . . ? B13 B12 Sn5 66.8(9) . . ? O6 C6 Mo2 174.5(17) . . ? B32 B31 B34 59.4(14) . . ? B32 B31 B30 108.2(18) . . ? B34 B31 B30 58.0(12) . . ? B32 B31 B2 58.8(13) . . ? B34 B31 B2 105.0(16) . . ? B30 B31 B2 109.9(16) . . ? B32 B31 Sn3 119.9(14) . . ? B34 B31 Sn3 120.8(14) . . ? B30 B31 Sn3 70.7(9) . . ? B2 B31 Sn3 65.6(9) . . ? B23 B25 B21 65.2(11) . . ? B23 B25 B27 60.3(12) . . ? B21 B25 B27 110.3(14) . . ? B23 B25 B28 112.9(14) . . ? B21 B25 B28 59.5(11) . . ? B27 B25 B28 107.9(14) . . ? B23 B25 B29 109.9(14) . . ? B21 B25 B29 107.0(14) . . ? B27 B25 B29 59.8(11) . . ? B28 B25 B29 58.7(12) . . ? B24 B26 B29 60.1(13) . . ? B24 B26 B22 57.8(12) . . ? B29 B26 B22 107.3(15) . . ? B24 B26 B27 104.8(15) . . ? B29 B26 B27 56.9(11) . . ? B22 B26 B27 109.4(13) . . ? B24 B26 Sn2 121.8(12) . . ? B29 B26 Sn2 117.8(12) . . ? B22 B26 Sn2 71.8(8) . . ? B27 B26 Sn2 65.1(8) . . ? B28 B20 B24 59.8(11) . . ? B28 B20 B22 105.8(13) . . ? B24 B20 B22 55.5(10) . . ? B28 B20 B21 56.9(9) . . ? B24 B20 B21 104.2(13) . . ? B22 B20 B21 109.8(13) . . ? B28 B20 Sn1 118.4(11) . . ? B24 B20 Sn1 119.9(11) . . ? B22 B20 Sn1 72.0(8) . . ? B21 B20 Sn1 66.2(8) . . ? B34 B35 B33 59.3(14) . . ? B34 B35 B30 58.7(12) . . ? B33 B35 B30 107.2(17) . . ? B34 B35 B4 106.5(16) . . ? B33 B35 B4 56.8(12) . . ? B30 B35 B4 112.9(16) . . ? B34 B35 Sn4 123.2(15) . . ? B33 B35 Sn4 118.2(12) . . ? B30 B35 Sn4 72.3(9) . . ? B4 B35 Sn4 66.8(8) . . ? B18 B14 B16 107.2(16) . . ? B18 B14 B17 58.7(11) . . ? B16 B14 B17 59.3(13) . . ? B18 B14 B12 109.7(15) . . ? B16 B14 B12 60.3(14) . . ? B17 B14 B12 107.8(17) . . ? B18 B14 B10 64.8(12) . . ? B16 B14 B10 110.8(15) . . ? B17 B14 B10 112.2(15) . . ? B12 B14 B10 60.3(12) . . ? O5 C5 Mo2 176(2) . . ? B17 B18 B14 61.4(13) . . ? B17 B18 B19 59.8(11) . . ? B14 B18 B19 109.6(15) . . ? B17 B18 B10 109.6(16) . . ? B14 B18 B10 58.9(11) . . ? B19 B18 B10 111.6(13) . . ? B17 B18 Sn6 120.5(12) . . ? B14 B18 Sn6 122.8(13) . . ? B19 B18 Sn6 65.5(9) . . ? B10 B18 Sn6 70.3(8) . . ? B15 B19 B17 59.1(12) . . ? B15 B19 B11 58.3(11) . . ? B17 B19 B11 108.0(16) . . ? B15 B19 B18 103.8(15) . . ? B17 B19 B18 55.8(10) . . ? B11 B19 B18 112.2(14) . . ? B15 B19 Sn6 121.9(13) . . ? B17 B19 Sn6 118.8(11) . . ? B11 B19 Sn6 72.1(8) . . ? B18 B19 Sn6 67.6(9) . . ? B24 B29 B28 60.8(11) . . ? B24 B29 B27 111.0(14) . . ? B28 B29 B27 108.7(14) . . ? B24 B29 B26 58.6(11) . . ? B28 B29 B26 109.8(14) . . ? B27 B29 B26 66.3(11) . . ? B24 B29 B25 109.8(14) . . ? B28 B29 B25 60.5(11) . . ? B27 B29 B25 59.1(11) . . ? B26 B29 B25 113.2(13) . . ? B15 B11 B19 59.7(11) . . ? B15 B11 B13 59.3(12) . . ? B19 B11 B13 106.4(14) . . ? B15 B11 Sn6 115.7(11) . . ? B19 B11 Sn6 63.4(8) . . ? B13 B11 Sn6 115.4(11) . . ? B15 B11 Sn5 114.8(13) . . ? B19 B11 Sn5 116.1(10) . . ? B13 B11 Sn5 62.4(9) . . ? Sn6 B11 Sn5 67.5(4) . . ? B23 B27 B25 58.7(12) . . ? B23 B27 B29 109.7(15) . . ? B25 B27 B29 61.2(12) . . ? B23 B27 B26 113.5(14) . . ? B25 B27 B26 107.3(14) . . ? B29 B27 B26 56.8(10) . . ? B23 B27 Sn2 73.1(10) . . ? B25 B27 Sn2 124.2(12) . . ? B29 B27 Sn2 119.0(12) . . ? B26 B27 Sn2 66.4(8) . . ? B15 B13 B16 58.2(11) . . ? B15 B13 B11 57.5(12) . . ? B16 B13 B11 106.0(14) . . ? B15 B13 B12 104.6(13) . . ? B16 B13 B12 57.6(10) . . ? B11 B13 B12 111.0(13) . . ? B15 B13 Sn5 122.4(13) . . ? B16 B13 Sn5 119.0(11) . . ? B11 B13 Sn5 72.9(9) . . ? B12 B13 Sn5 66.2(9) . . ? B34 B30 B35 57.5(12) . . ? B34 B30 B31 58.9(13) . . ? B35 B30 B31 104.3(15) . . ? B34 B30 Sn3 116.3(15) . . ? B35 B30 Sn3 116.3(13) . . ? B31 B30 Sn3 64.7(10) . . ? B34 B30 Sn4 114.3(14) . . ? B35 B30 Sn4 63.2(8) . . ? B31 B30 Sn4 116.7(14) . . ? Sn3 B30 Sn4 68.1(6) . . ? B25 B21 B28 62.1(12) . . ? B25 B21 B23 57.2(11) . . ? B28 B21 B23 108.6(13) . . ? B25 B21 B20 109.6(13) . . ? B28 B21 B20 58.6(10) . . ? B23 B21 B20 112.7(13) . . ? B25 B21 Sn1 122.8(12) . . ? B28 B21 Sn1 120.3(11) . . ? B23 B21 Sn1 71.7(8) . . ? B20 B21 Sn1 66.7(8) . . ? B24 B22 B26 59.2(11) . . ? B24 B22 B20 60.1(10) . . ? B26 B22 B20 107.8(13) . . ? B24 B22 Sn2 117.2(12) . . ? B26 B22 Sn2 65.1(9) . . ? B20 B22 Sn2 117.7(11) . . ? B24 B22 Sn1 116.3(12) . . ? B26 B22 Sn1 117.9(11) . . ? B20 B22 Sn1 63.3(8) . . ? Sn2 B22 Sn1 67.8(5) . . ? B21 B28 B29 107.8(13) . . ? B21 B28 B24 110.4(13) . . ? B29 B28 B24 59.3(11) . . ? B21 B28 B20 64.5(11) . . ? B29 B28 B20 109.2(13) . . ? B24 B28 B20 60.3(11) . . ? B21 B28 B25 58.5(10) . . ? B29 B28 B25 60.7(11) . . ? B24 B28 B25 108.8(14) . . ? B20 B28 B25 111.4(13) . . ? B14 B10 B12 59.7(12) . . ? B14 B10 B18 56.2(12) . . ? B12 B10 B18 102.7(14) . . ? B14 B10 Sn5 117.8(12) . . ? B12 B10 Sn5 64.5(8) . . ? B18 B10 Sn5 116.7(10) . . ? B14 B10 Sn6 114.7(12) . . ? B12 B10 Sn6 116.2(11) . . ? B18 B10 Sn6 63.9(9) . . ? Sn5 B10 Sn6 68.6(4) . . ? B32 B34 B35 110.6(18) . . ? B32 B34 B33 59.2(14) . . ? B35 B34 B33 61.8(15) . . ? B32 B34 B30 112.1(18) . . ? B35 B34 B30 63.8(13) . . ? B33 B34 B30 113.4(17) . . ? B32 B34 B31 58.9(14) . . ? B35 B34 B31 112.6(15) . . ? B33 B34 B31 107.5(17) . . ? B30 B34 B31 63.1(13) . . ? C13 C12 N1 112.9(15) . . ? B22 B24 B26 63.0(11) . . ? B22 B24 B29 112.6(14) . . ? B26 B24 B29 61.4(12) . . ? B22 B24 B28 113.2(14) . . ? B26 B24 B28 111.3(16) . . ? B29 B24 B28 59.9(13) . . ? B22 B24 B20 64.4(11) . . ? B26 B24 B20 114.1(14) . . ? B29 B24 B20 109.4(14) . . ? B28 B24 B20 60.0(11) . . ? C50 C10 N1 115.6(18) . . ? B17 B16 B14 60.7(12) . . ? B17 B16 B15 60.7(12) . . ? B14 B16 B15 110.4(15) . . ? B17 B16 B12 109.3(14) . . ? B14 B16 B12 60.7(11) . . ? B15 B16 B12 110.2(14) . . ? B17 B16 B13 109.9(15) . . ? B14 B16 B13 111.9(14) . . ? B15 B16 B13 60.2(12) . . ? B12 B16 B13 62.5(12) . . ? B33 B32 B31 111(2) . . ? B33 B32 B34 60.6(16) . . ? B31 B32 B34 61.7(14) . . ? B33 B32 B2 106(2) . . ? B31 B32 B2 65.1(13) . . ? B34 B32 B2 111.5(18) . . ? B33 B32 B3 58.7(16) . . ? B31 B32 B3 111.9(17) . . ? B34 B32 B3 109(2) . . ? B2 B32 B3 58.0(12) . . ? B18 B17 B16 108.8(16) . . ? B18 B17 B14 59.8(12) . . ? B16 B17 B14 60.1(13) . . ? B18 B17 B15 111.5(14) . . ? B16 B17 B15 60.2(13) . . ? B14 B17 B15 109.4(17) . . ? B18 B17 B19 64.4(11) . . ? B16 B17 B19 109.5(16) . . ? B14 B17 B19 112.0(14) . . ? B15 B17 B19 60.2(12) . . ? B16 B15 B11 113.5(15) . . ? B16 B15 B17 59.1(13) . . ? B11 B15 B17 112.4(14) . . ? B16 B15 B19 109.0(14) . . ? B11 B15 B19 62.1(11) . . ? B17 B15 B19 60.6(11) . . ? B16 B15 B13 61.6(12) . . ? B11 B15 B13 63.2(12) . . ? B17 B15 B13 109.7(15) . . ? B19 B15 B13 111.2(14) . . ? B3 B33 B32 62.6(16) . . ? B3 B33 B34 111.5(19) . . ? B32 B33 B34 60.2(16) . . ? B3 B33 B4 61.4(13) . . ? B32 B33 B4 112.9(17) . . ? B34 B33 B4 112.8(15) . . ? B3 B33 B35 112.9(15) . . ? B32 B33 B35 109.1(19) . . ? B34 B33 B35 58.9(13) . . ? B4 B33 B35 64.8(12) . . ? C33 N3 C91 108(2) . . ? C33 N3 C30 107.7(16) . . ? C91 N3 C30 108(2) . . ? C33 N3 C68 114.6(19) . . ? C91 N3 C68 104(2) . . ? C30 N3 C68 114(2) . . ? C36 N2 C37 105.9(19) . . ? C36 N2 C35 111(3) . . ? C37 N2 C35 107(2) . . ? C36 N2 C70 115(3) . . ? C37 N2 C70 112(2) . . ? C35 N2 C70 106.3(16) . . ? N1 C41 C42 111.2(16) . . ? C60 N4 C38 100(4) . . ? C60 N4 C446 134(3) . . ? C38 N4 C446 46(4) . . ? C60 N4 C40 127(3) . . ? C38 N4 C40 115(4) . . ? C446 N4 C40 98(2) . . ? C60 N4 C63 104(2) . . ? C38 N4 C63 128(4) . . ? C446 N4 C63 86(3) . . ? C40 N4 C63 85(4) . . ? C60 N4 C444 104(4) . . ? C38 N4 C444 105(3) . . ? C446 N4 C444 113(4) . . ? C40 N4 C444 31(5) . . ? C63 N4 C444 113(3) . . ? C31 C30 N3 115.2(18) . . ? N3 C33 C90 116.9(19) . . ? C71 C37 N2 116(2) . . ? C34 C35 N2 112(2) . . ? N4 C40 C62 117(3) . . ? N4 C40 C63 48(2) . . ? C62 C40 C63 105(4) . . ? C61 C446 N4 110(3) . . ? N4 C38 C61 104(4) . . ? C62 C444 N4 111(4) . . ? C64 C63 N4 110.2(16) . . ? C64 C63 C40 80(2) . . ? N4 C63 C40 47(2) . . ? C103 N8 C67 118.0(16) . . ? C103 N8 C66 112.1(16) . . ? C67 N8 C66 104.4(15) . . ? C103 N8 C101 105.4(17) . . ? C67 N8 C101 107.1(17) . . ? C66 N8 C101 109.6(15) . . ? N8 C67 C102 115.3(16) . . ? C100 C66 N8 111.5(18) . . ? C69 C68 N3 105(2) . . ? C446 C61 C38 44(3) . . ? C40 C62 C444 33(5) . . ? C80 C70 N2 113(2) . . ? C140 N33 C142 106(3) . . ? C140 N33 C141 104(3) . . ? C142 N33 C141 113(3) . . ? C140 N33 C150 116(3) . . ? C142 N33 C150 107(2) . . ? C141 N33 C150 110(2) . . ? N8 C103 C104 110.6(18) . . ? N99 C111 C112 173(5) . . ? N33 C142 C144 110(2) . . ? N33 C141 C143 113(3) . . ? C151 C150 N33 121(3) . . ? N12 C701 C700 172(4) . . ? B12 Sn5 B13 47.0(8) . . ? B12 Sn5 B10 43.9(7) . . ? B13 Sn5 B10 79.4(6) . . ? B12 Sn5 B11 78.3(8) . . ? B13 Sn5 B11 44.8(8) . . ? B10 Sn5 B11 81.7(6) . . ? B12 Sn5 Sn6 90.6(5) . . ? B13 Sn5 Sn6 91.5(6) . . ? B10 Sn5 Sn6 56.2(4) . . ? B11 Sn5 Sn6 55.4(4) . . ? B12 Sn5 Mo1 135.3(5) . . ? B13 Sn5 Mo1 140.7(5) . . ? B10 Sn5 Mo1 131.9(5) . . ? B11 Sn5 Mo1 142.8(5) . . ? Sn6 Sn5 Mo1 124.32(6) . . ? B19 Sn6 B18 46.9(6) . . ? B19 Sn6 B11 44.5(7) . . ? B18 Sn6 B11 78.4(7) . . ? B19 Sn6 B10 80.4(7) . . ? B18 Sn6 B10 45.7(6) . . ? B11 Sn6 B10 82.0(7) . . ? B19 Sn6 Mo2 133.3(6) . . ? B18 Sn6 Mo2 128.1(5) . . ? B11 Sn6 Mo2 144.5(5) . . ? B10 Sn6 Mo2 132.9(5) . . ? B19 Sn6 Sn5 92.7(6) . . ? B18 Sn6 Sn5 91.7(5) . . ? B11 Sn6 Sn5 57.1(5) . . ? B10 Sn6 Sn5 55.2(4) . . ? Mo2 Sn6 Sn5 131.77(6) . . ? B2 Sn3 B31 47.0(7) . . ? B2 Sn3 B1 43.4(7) . . ? B31 Sn3 B1 78.5(7) . . ? B2 Sn3 B30 78.5(8) . . ? B31 Sn3 B30 44.6(7) . . ? B1 Sn3 B30 81.3(7) . . ? B2 Sn3 Mo1 129.7(7) . . ? B31 Sn3 Mo1 138.8(6) . . ? B1 Sn3 Mo1 130.1(4) . . ? B30 Sn3 Mo1 147.0(5) . . ? B2 Sn3 Sn4 90.3(7) . . ? B31 Sn3 Sn4 91.7(6) . . ? B1 Sn3 Sn4 55.5(5) . . ? B30 Sn3 Sn4 56.4(5) . . ? Mo1 Sn3 Sn4 128.06(6) . . ? B35 Sn4 B4 47.4(7) . . ? B35 Sn4 B1 78.8(7) . . ? B4 Sn4 B1 45.4(7) . . ? B35 Sn4 B30 44.5(8) . . ? B4 Sn4 B30 79.5(7) . . ? B1 Sn4 B30 80.5(7) . . ? B35 Sn4 Sn3 91.3(6) . . ? B4 Sn4 Sn3 92.1(6) . . ? B1 Sn4 Sn3 55.0(5) . . ? B30 Sn4 Sn3 55.5(5) . . ? B35 Sn4 Mo2 139.1(6) . . ? B4 Sn4 Mo2 129.9(5) . . ? B1 Sn4 Mo2 131.5(4) . . ? B30 Sn4 Mo2 145.8(6) . . ? Sn3 Sn4 Mo2 127.44(6) . . ? B27 Sn2 B26 48.5(7) . . ? B27 Sn2 B22 78.0(7) . . ? B26 Sn2 B22 43.1(6) . . ? B27 Sn2 B23 42.3(7) . . ? B26 Sn2 B23 78.8(7) . . ? B22 Sn2 B23 81.1(6) . . ? B27 Sn2 Sn1 90.0(5) . . ? B26 Sn2 Sn1 91.4(5) . . ? B22 Sn2 Sn1 56.6(4) . . ? B23 Sn2 Sn1 56.2(5) . . ? B27 Sn2 Mo2 134.1(5) . . ? B26 Sn2 Mo2 140.5(5) . . ? B22 Sn2 Mo2 144.1(5) . . ? B23 Sn2 Mo2 132.1(4) . . ? Sn1 Sn2 Mo2 124.88(5) . . ? B21 Sn1 B20 47.1(6) . . ? B21 Sn1 B23 45.0(6) . . ? B20 Sn1 B23 79.7(6) . . ? B21 Sn1 B22 77.9(7) . . ? B20 Sn1 B22 44.7(6) . . ? B23 Sn1 B22 80.3(6) . . ? B21 Sn1 Mo1 128.4(4) . . ? B20 Sn1 Mo1 133.8(4) . . ? B23 Sn1 Mo1 133.2(4) . . ? B22 Sn1 Mo1 145.8(5) . . ? B21 Sn1 Sn2 91.9(4) . . ? B20 Sn1 Sn2 92.5(4) . . ? B23 Sn1 Sn2 55.9(5) . . ? B22 Sn1 Sn2 55.6(4) . . ? Mo1 Sn1 Sn2 131.33(5) . . ? C5 Mo2 C6 90.8(8) . . ? C5 Mo2 C4 91.7(8) . . ? C6 Mo2 C4 90.5(7) . . ? C5 Mo2 Sn6 91.8(6) . . ? C6 Mo2 Sn6 87.8(5) . . ? C4 Mo2 Sn6 176.1(6) . . ? C5 Mo2 Sn2 87.6(6) . . ? C6 Mo2 Sn2 173.9(5) . . ? C4 Mo2 Sn2 95.4(5) . . ? Sn6 Mo2 Sn2 86.39(5) . . ? C5 Mo2 Sn4 173.6(7) . . ? C6 Mo2 Sn4 94.8(5) . . ? C4 Mo2 Sn4 91.3(6) . . ? Sn6 Mo2 Sn4 85.28(5) . . ? Sn2 Mo2 Sn4 86.52(5) . . ? C1 Mo1 C3 89.0(8) . . ? C1 Mo1 C2 89.2(8) . . ? C3 Mo1 C2 91.1(7) . . ? C1 Mo1 Sn1 89.9(6) . . ? C3 Mo1 Sn1 178.9(6) . . ? C2 Mo1 Sn1 88.7(4) . . ? C1 Mo1 Sn3 88.9(6) . . ? C3 Mo1 Sn3 95.3(5) . . ? C2 Mo1 Sn3 173.4(4) . . ? Sn1 Mo1 Sn3 84.97(5) . . ? C1 Mo1 Sn5 174.5(6) . . ? C3 Mo1 Sn5 94.0(6) . . ? C2 Mo1 Sn5 95.2(5) . . ? Sn1 Mo1 Sn5 87.11(5) . . ? Sn3 Mo1 Sn5 86.34(5) . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 26.82 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.988 _refine_diff_density_min -0.783 _refine_diff_density_rms 0.160 # Attachment '- neucompound4_c38.cif' # Compound 4 #TrackingRef '- neucompound4_c38.cif' #Project name c38 data_Compound4 _database_code_depnum_ccdc_archive 'CCDC 827366' _audit_update_record ; 2011-01-25 # Formatted by publCIF ; #TrackingRef '- neucompound4_c38.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C46 H130 B20 N6 P4 Pt2 Sn4' _chemical_formula_weight 1972.58 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 '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' B B 0.0013 0.0007 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.6596(10) _cell_length_b 13.7560(10) _cell_length_c 14.0684(11) _cell_angle_alpha 64.635(6) _cell_angle_beta 63.634(6) _cell_angle_gamma 69.230(6) _cell_volume 1942.2(3) _cell_formula_units_Z 1 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 31736 _cell_measurement_theta_min 5.7 _cell_measurement_theta_max 26.4 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.687 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 964 _exptl_absorpt_coefficient_mu 4.971 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.3505 _exptl_absorpt_correction_T_max 0.6435 _exptl_absorpt_process_details ; X-RED 1.31, Data Reduction for STAD4 and IPDS; X-Shape 2.07, Crystal optimization for absorption correction, Stoe & Cie, Darmstadt, 2005. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Stoe IPDS 2T' _diffrn_measurement_method 'OMEGA SCANS' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25034 _diffrn_reflns_av_R_equivalents 0.0487 _diffrn_reflns_av_sigmaI/netI 0.0393 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 5.69 _diffrn_reflns_theta_max 26.37 _reflns_number_total 7800 _reflns_number_gt 6782 _reflns_threshold_expression >2sigma(I) _computing_data_collection X-Area _computing_cell_refinement X-Area _computing_data_reduction X-Area _computing_structure_solution SHELXS-97 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond Version 3.1e' _computing_publication_material ? _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^)+(0.0109P)^2^+4.6379P] 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 7800 _refine_ls_number_parameters 372 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0425 _refine_ls_R_factor_gt 0.0324 _refine_ls_wR_factor_ref 0.0538 _refine_ls_wR_factor_gt 0.0518 _refine_ls_goodness_of_fit_ref 1.099 _refine_ls_restrained_S_all 1.099 _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 P1 P 0.71558(10) 0.54994(9) 0.16245(9) 0.0192(2) Uani 1 1 d . . . P2 P 0.36212(10) 0.46254(9) 0.27539(9) 0.0199(2) Uani 1 1 d . . . C132 C 0.6423(5) 0.7223(4) -0.0110(4) 0.0404(13) Uani 1 1 d . . . H13A H 0.6466 0.7963 -0.0605 0.061 Uiso 1 1 calc R . . H13B H 0.5598 0.7181 0.0349 0.061 Uiso 1 1 calc R . . H13C H 0.6741 0.6736 -0.0543 0.061 Uiso 1 1 calc R . . C111 C 0.7913(4) 0.5454(4) 0.2486(4) 0.0289(11) Uani 1 1 d . . . H11A H 0.7326 0.5797 0.3043 0.035 Uiso 1 1 calc R . . H11B H 0.8169 0.4689 0.2884 0.035 Uiso 1 1 calc R . . B9 B 0.6852(5) 0.0510(4) 0.5869(4) 0.0200(10) Uani 1 1 d . . . H9 H 0.7194 -0.0273 0.5694 0.024 Uiso 1 1 calc R . . C101 C 0.8281(4) 0.4696(4) 0.0727(4) 0.0308(11) Uani 1 1 d . . . H10A H 0.7994 0.4799 0.0149 0.037 Uiso 1 1 calc R . . H10B H 0.9015 0.4981 0.0359 0.037 Uiso 1 1 calc R . . B6 B 0.2572(4) 0.7390(4) 0.4684(4) 0.0202(10) Uani 1 1 d . . . H6 H 0.1864 0.6902 0.5152 0.024 Uiso 1 1 calc R . . B4 B 0.5652(5) 0.1477(4) 0.5424(4) 0.0221(11) Uani 1 1 d . . . H4 H 0.5229 0.1295 0.5000 0.026 Uiso 1 1 calc R . . C131 C 0.7151(4) 0.6892(4) 0.0631(4) 0.0295(11) Uani 1 1 d . . . H13D H 0.6835 0.7403 0.1047 0.035 Uiso 1 1 calc R . . H13E H 0.7976 0.6960 0.0157 0.035 Uiso 1 1 calc R . . B5 B 0.7223(4) 0.1734(4) 0.4775(4) 0.0187(10) Uani 1 1 d . . . H5 H 0.7811 0.1721 0.3922 0.022 Uiso 1 1 calc R . . B11 B 0.2959(5) 0.8115(4) 0.3161(4) 0.0212(10) Uani 1 1 d . . . H11 H 0.2506 0.8032 0.2697 0.025 Uiso 1 1 calc R . . C221 C 0.2159(4) 0.5207(5) 0.3621(4) 0.0342(12) Uani 1 1 d . . . H22A H 0.2081 0.5996 0.3374 0.041 Uiso 1 1 calc R . . H22B H 0.1532 0.5072 0.3502 0.041 Uiso 1 1 calc R . . C201 C 0.3549(5) 0.3174(4) 0.3311(4) 0.0298(11) Uani 1 1 d . . . H20A H 0.3529 0.2888 0.4079 0.036 Uiso 1 1 calc R . . H20B H 0.2797 0.3119 0.3328 0.036 Uiso 1 1 calc R . . C102 C 0.8579(5) 0.3477(5) 0.1331(5) 0.0424(14) Uani 1 1 d . . . H10C H 0.9176 0.3116 0.0802 0.064 Uiso 1 1 calc R . . H10D H 0.7865 0.3179 0.1680 0.064 Uiso 1 1 calc R . . H10E H 0.8886 0.3362 0.1892 0.064 Uiso 1 1 calc R . . B10 B 0.2165(5) 0.8827(4) 0.4144(4) 0.0203(10) Uani 1 1 d . . . H10 H 0.1202 0.9197 0.4304 0.024 Uiso 1 1 calc R . . B8 B 0.5413(5) 0.0789(4) 0.6875(4) 0.0208(10) Uani 1 1 d . . . H8 H 0.4838 0.0175 0.7367 0.025 Uiso 1 1 calc R . . B3 B 0.5288(4) 0.7826(4) 0.3543(4) 0.0201(10) Uani 1 1 d . . . H3 H 0.6274 0.7606 0.3298 0.024 Uiso 1 1 calc R . . B7 B 0.4543(5) 0.8364(4) 0.2510(4) 0.0206(10) Uani 1 1 d . . . H7 H 0.5093 0.8432 0.1629 0.025 Uiso 1 1 calc R . . C211 C 0.3389(5) 0.5075(4) 0.1423(4) 0.0324(11) Uani 1 1 d . . . H21A H 0.4059 0.4691 0.0938 0.039 Uiso 1 1 calc R . . H21B H 0.2664 0.4865 0.1564 0.039 Uiso 1 1 calc R . . C112 C 0.8997(5) 0.5994(5) 0.1897(5) 0.0413(14) Uani 1 1 d . . . H11C H 0.9311 0.5915 0.2440 0.062 Uiso 1 1 calc R . . H11D H 0.8759 0.6760 0.1518 0.062 Uiso 1 1 calc R . . H11E H 0.9607 0.5647 0.1361 0.062 Uiso 1 1 calc R . . B12 B 0.3278(5) 0.9395(4) 0.2860(4) 0.0227(11) Uani 1 1 d . . . H12 H 0.3029 1.0115 0.2191 0.027 Uiso 1 1 calc R . . C202 C 0.4564(6) 0.2450(4) 0.2677(5) 0.0421(14) Uani 1 1 d . . . H20C H 0.4443 0.1708 0.3035 0.063 Uiso 1 1 calc R . . H20D H 0.5315 0.2475 0.2673 0.063 Uiso 1 1 calc R . . H20E H 0.4582 0.2706 0.1920 0.063 Uiso 1 1 calc R . . C222 C 0.1955(5) 0.4748(5) 0.4873(4) 0.0440(15) Uani 1 1 d . . . H22C H 0.1171 0.5091 0.5271 0.066 Uiso 1 1 calc R . . H22D H 0.2557 0.4894 0.5004 0.066 Uiso 1 1 calc R . . H22E H 0.2007 0.3969 0.5132 0.066 Uiso 1 1 calc R . . N1 N 0.1544(3) 1.0643(3) -0.2953(3) 0.0241(8) Uani 1 1 d . . . C31 C 0.1510(5) 0.9477(4) -0.2170(4) 0.0337(12) Uani 1 1 d . . . H31A H 0.1776 0.8999 -0.2613 0.040 Uiso 1 1 calc R . . H31B H 0.0682 0.9433 -0.1688 0.040 Uiso 1 1 calc R . . C32 C 0.2272(5) 0.9046(5) -0.1440(5) 0.0417(13) Uani 1 1 d . . . H32A H 0.2198 0.8305 -0.0971 0.063 Uiso 1 1 calc R . . H32B H 0.2003 0.9499 -0.0979 0.063 Uiso 1 1 calc R . . H32C H 0.3100 0.9063 -0.1906 0.063 Uiso 1 1 calc R . . C212 C 0.3275(6) 0.6296(5) 0.0817(5) 0.0501(16) Uani 1 1 d . . . H21C H 0.3154 0.6471 0.0129 0.075 Uiso 1 1 calc R . . H21D H 0.3997 0.6510 0.0654 0.075 Uiso 1 1 calc R . . H21E H 0.2600 0.6684 0.1282 0.075 Uiso 1 1 calc R . . C41 C 0.2804(4) 1.0701(5) -0.3781(4) 0.0335(12) Uani 1 1 d . . . H41A H 0.2830 1.1441 -0.4280 0.050 Uiso 1 1 calc R . . H41B H 0.3036 1.0221 -0.4206 0.050 Uiso 1 1 calc R . . H41C H 0.3348 1.0476 -0.3386 0.050 Uiso 1 1 calc R . . C11 C 0.1194(5) 1.1436(4) -0.2335(4) 0.0310(11) Uani 1 1 d . . . H11F H 0.1273 1.2162 -0.2878 0.037 Uiso 1 1 calc R . . H11G H 0.1756 1.1222 -0.1951 0.037 Uiso 1 1 calc R . . C21 C 0.0686(4) 1.0913(4) -0.3560(4) 0.0314(11) Uani 1 1 d . . . H21F H 0.0983 1.0419 -0.3992 0.038 Uiso 1 1 calc R . . H21G H -0.0093 1.0773 -0.3005 0.038 Uiso 1 1 calc R . . C23 C 0.2355(6) 1.0338(5) 0.0266(4) 0.0398(14) Uani 1 1 d . . . C33 C 0.0817(5) 0.2835(5) 0.2748(5) 0.0451(15) Uani 1 1 d . . . C24 C 0.3534(5) 0.9639(5) 0.0063(5) 0.0476(15) Uani 1 1 d . . . H24A H 0.4039 0.9942 -0.0694 0.071 Uiso 1 1 calc R . . H24B H 0.3470 0.8919 0.0177 0.071 Uiso 1 1 calc R . . H24C H 0.3879 0.9590 0.0572 0.071 Uiso 1 1 calc R . . C12 C -0.0068(5) 1.1499(5) -0.1491(5) 0.0455(15) Uani 1 1 d . . . H12A H -0.0219 1.2014 -0.1129 0.068 Uiso 1 1 calc R . . H12B H -0.0152 1.0787 -0.0939 0.068 Uiso 1 1 calc R . . H12C H -0.0634 1.1737 -0.1865 0.068 Uiso 1 1 calc R . . C22 C 0.0518(5) 1.2074(5) -0.4334(5) 0.0439(15) Uani 1 1 d . . . H22F H -0.0035 1.2176 -0.4680 0.066 Uiso 1 1 calc R . . H22G H 0.1279 1.2217 -0.4902 0.066 Uiso 1 1 calc R . . H22H H 0.0202 1.2572 -0.3913 0.066 Uiso 1 1 calc R . . N3 N 0.0950(6) 0.3671(5) 0.2565(6) 0.079(2) Uani 1 1 d . . . N2 N 0.1420(5) 1.0882(5) 0.0407(5) 0.0557(14) Uani 1 1 d . . . C34 C 0.0656(6) 0.1760(5) 0.2987(5) 0.0483(15) Uani 1 1 d . . . H34A H 0.1254 0.1212 0.3284 0.073 Uiso 1 1 calc R . . H34B H 0.0738 0.1682 0.2310 0.073 Uiso 1 1 calc R . . H34C H -0.0131 0.1668 0.3528 0.073 Uiso 1 1 calc R . . Pt1 Pt 0.534531(15) 0.496222(14) 0.258161(13) 0.01603(5) Uani 1 1 d . . . Sn2 Sn 0.44249(3) 0.65144(2) 0.34955(2) 0.01741(7) Uani 1 1 d . . . Sn1 Sn 0.57509(3) 0.33688(2) 0.44949(2) 0.01857(7) Uani 1 1 d . . . 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 P1 0.0173(5) 0.0217(6) 0.0180(5) -0.0076(4) -0.0020(4) -0.0073(5) P2 0.0196(6) 0.0204(6) 0.0204(5) -0.0052(4) -0.0073(4) -0.0062(5) C132 0.049(3) 0.029(3) 0.035(3) 0.001(2) -0.018(2) -0.009(3) C111 0.027(3) 0.030(3) 0.034(3) -0.016(2) -0.009(2) -0.005(2) B9 0.024(3) 0.014(2) 0.020(2) -0.0062(19) -0.008(2) -0.001(2) C101 0.023(2) 0.035(3) 0.033(3) -0.017(2) -0.001(2) -0.009(2) B6 0.018(2) 0.017(2) 0.026(2) -0.006(2) -0.011(2) -0.001(2) B4 0.024(3) 0.021(3) 0.023(2) -0.009(2) -0.008(2) -0.006(2) C131 0.028(3) 0.027(3) 0.027(2) -0.009(2) -0.0010(19) -0.008(2) B5 0.015(2) 0.020(3) 0.021(2) -0.0082(19) -0.0060(18) -0.0018(19) B11 0.026(3) 0.019(3) 0.021(2) -0.0046(19) -0.014(2) -0.002(2) C221 0.022(3) 0.040(3) 0.045(3) -0.019(2) -0.008(2) -0.009(2) C201 0.034(3) 0.030(3) 0.029(2) -0.003(2) -0.011(2) -0.017(2) C102 0.040(3) 0.037(3) 0.044(3) -0.020(3) -0.012(3) 0.003(3) B10 0.017(2) 0.020(3) 0.025(2) -0.008(2) -0.011(2) 0.001(2) B8 0.023(3) 0.017(2) 0.021(2) -0.0061(19) -0.006(2) -0.006(2) B3 0.016(2) 0.024(3) 0.023(2) -0.011(2) -0.0051(19) -0.005(2) B7 0.025(3) 0.016(2) 0.019(2) -0.0065(19) -0.0059(19) -0.003(2) C211 0.036(3) 0.035(3) 0.033(3) -0.009(2) -0.017(2) -0.011(2) C112 0.033(3) 0.051(4) 0.054(3) -0.018(3) -0.019(3) -0.017(3) B12 0.028(3) 0.018(3) 0.020(2) -0.0050(19) -0.009(2) -0.004(2) C202 0.054(4) 0.027(3) 0.051(3) -0.013(2) -0.018(3) -0.014(3) C222 0.051(4) 0.047(3) 0.031(3) -0.017(2) 0.006(2) -0.026(3) N1 0.027(2) 0.028(2) 0.0223(19) -0.0117(16) -0.0050(16) -0.0110(17) C31 0.043(3) 0.032(3) 0.032(3) -0.011(2) -0.012(2) -0.014(2) C32 0.043(3) 0.041(3) 0.039(3) -0.012(2) -0.013(2) -0.008(3) C212 0.073(4) 0.037(3) 0.037(3) 0.007(3) -0.031(3) -0.015(3) C41 0.021(2) 0.053(3) 0.030(3) -0.016(2) -0.006(2) -0.011(2) C11 0.038(3) 0.027(3) 0.031(2) -0.012(2) -0.009(2) -0.010(2) C21 0.025(3) 0.044(3) 0.031(3) -0.013(2) -0.010(2) -0.012(2) C23 0.050(4) 0.045(3) 0.032(3) -0.003(2) -0.014(3) -0.031(3) C33 0.029(3) 0.049(4) 0.051(3) -0.005(3) -0.017(3) -0.009(3) C24 0.047(4) 0.062(4) 0.034(3) -0.005(3) -0.017(3) -0.021(3) C12 0.043(3) 0.049(4) 0.050(3) -0.032(3) -0.001(3) -0.015(3) C22 0.039(3) 0.054(4) 0.043(3) -0.004(3) -0.023(3) -0.017(3) N3 0.068(4) 0.055(4) 0.116(6) -0.002(4) -0.049(4) -0.024(3) N2 0.053(4) 0.058(4) 0.066(4) -0.021(3) -0.019(3) -0.023(3) C34 0.043(3) 0.038(3) 0.053(4) -0.012(3) -0.016(3) -0.001(3) Pt1 0.01590(9) 0.01633(9) 0.01639(8) -0.00645(6) -0.00392(6) -0.00456(6) Sn2 0.01842(15) 0.01539(15) 0.01845(14) -0.00654(11) -0.00587(11) -0.00280(12) Sn1 0.02032(16) 0.01673(15) 0.01743(14) -0.00356(11) -0.00852(11) -0.00227(12) _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 P1 C111 1.821(5) . ? P1 C101 1.823(5) . ? P1 C131 1.824(5) . ? P1 Pt1 2.2847(11) . ? P2 C221 1.826(5) . ? P2 C201 1.826(5) . ? P2 C211 1.828(5) . ? P2 Pt1 2.2778(12) . ? C132 C131 1.515(7) . ? C132 H13A 0.9600 . ? C132 H13B 0.9600 . ? C132 H13C 0.9600 . ? C111 C112 1.519(7) . ? C111 H11A 0.9700 . ? C111 H11B 0.9700 . ? B9 B5 1.767(7) . ? B9 B8 1.775(7) . ? B9 B10 1.775(7) 2_666 ? B9 B12 1.779(7) 2_666 ? B9 B4 1.780(7) . ? B9 H9 1.1000 . ? C101 C102 1.514(7) . ? C101 H10A 0.9700 . ? C101 H10B 0.9700 . ? B6 B10 1.757(7) . ? B6 B5 1.812(7) 2_666 ? B6 B11 1.846(7) . ? B6 Sn2 2.447(5) . ? B6 Sn1 2.551(5) 2_666 ? B6 H6 1.1000 . ? B4 B8 1.777(7) . ? B4 B3 1.816(7) 2_666 ? B4 B5 1.877(7) . ? B4 Sn1 2.381(5) . ? B4 H4 1.1000 . ? C131 H13D 0.9700 . ? C131 H13E 0.9700 . ? B5 B10 1.768(7) 2_666 ? B5 B6 1.812(7) 2_666 ? B5 Sn1 2.368(5) . ? B5 H5 1.1000 . ? B11 B10 1.763(7) . ? B11 B12 1.777(7) . ? B11 B7 1.888(7) . ? B11 Sn2 2.346(5) . ? B11 H11 1.1000 . ? C221 C222 1.525(7) . ? C221 H22A 0.9700 . ? C221 H22B 0.9700 . ? C201 C202 1.508(8) . ? C201 H20A 0.9700 . ? C201 H20B 0.9700 . ? C102 H10C 0.9600 . ? C102 H10D 0.9600 . ? C102 H10E 0.9600 . ? B10 B5 1.768(7) 2_666 ? B10 B9 1.775(7) 2_666 ? B10 B12 1.780(7) . ? B10 H10 1.1000 . ? B8 B7 1.750(7) 2_666 ? B8 B3 1.751(7) 2_666 ? B8 B12 1.766(7) 2_666 ? B8 H8 1.1000 . ? B3 B8 1.751(7) 2_666 ? B3 B4 1.816(7) 2_666 ? B3 B7 1.831(7) . ? B3 Sn2 2.453(5) . ? B3 Sn1 2.544(5) 2_666 ? B3 H3 1.1000 . ? B7 B8 1.750(7) 2_666 ? B7 B12 1.762(7) . ? B7 Sn2 2.341(5) . ? B7 H7 1.1000 . ? C211 C212 1.510(7) . ? C211 H21A 0.9700 . ? C211 H21B 0.9700 . ? C112 H11C 0.9600 . ? C112 H11D 0.9600 . ? C112 H11E 0.9600 . ? B12 B8 1.766(7) 2_666 ? B12 B9 1.779(7) 2_666 ? B12 H12 1.1000 . ? C202 H20C 0.9600 . ? C202 H20D 0.9600 . ? C202 H20E 0.9600 . ? C222 H22C 0.9600 . ? C222 H22D 0.9600 . ? C222 H22E 0.9600 . ? N1 C41 1.506(6) . ? N1 C11 1.506(6) . ? N1 C31 1.511(6) . ? N1 C21 1.521(6) . ? C31 C32 1.514(8) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C212 H21C 0.9600 . ? C212 H21D 0.9600 . ? C212 H21E 0.9600 . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? C11 C12 1.509(7) . ? C11 H11F 0.9700 . ? C11 H11G 0.9700 . ? C21 C22 1.502(7) . ? C21 H21F 0.9700 . ? C21 H21G 0.9700 . ? C23 N2 1.136(8) . ? C23 C24 1.440(9) . ? C33 N3 1.124(8) . ? C33 C34 1.438(9) . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C22 H22F 0.9600 . ? C22 H22G 0.9600 . ? C22 H22H 0.9600 . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? Pt1 Sn2 2.6129(4) . ? Pt1 Sn1 2.7727(4) . ? Sn2 Sn1 2.8059(5) 2_666 ? Sn1 B3 2.544(5) 2_666 ? Sn1 B6 2.551(5) 2_666 ? Sn1 Sn2 2.8059(5) 2_666 ? 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 C111 P1 C101 104.2(2) . . ? C111 P1 C131 102.7(2) . . ? C101 P1 C131 101.2(2) . . ? C111 P1 Pt1 115.64(16) . . ? C101 P1 Pt1 114.45(16) . . ? C131 P1 Pt1 116.70(17) . . ? C221 P2 C201 101.4(2) . . ? C221 P2 C211 101.6(3) . . ? C201 P2 C211 102.2(2) . . ? C221 P2 Pt1 120.48(18) . . ? C201 P2 Pt1 114.77(17) . . ? C211 P2 Pt1 113.96(17) . . ? C131 C132 H13A 109.5 . . ? C131 C132 H13B 109.5 . . ? H13A C132 H13B 109.5 . . ? C131 C132 H13C 109.5 . . ? H13A C132 H13C 109.5 . . ? H13B C132 H13C 109.5 . . ? C112 C111 P1 117.6(4) . . ? C112 C111 H11A 107.9 . . ? P1 C111 H11A 107.9 . . ? C112 C111 H11B 107.9 . . ? P1 C111 H11B 107.9 . . ? H11A C111 H11B 107.2 . . ? B5 B9 B8 110.6(3) . . ? B5 B9 B10 59.9(3) . 2_666 ? B8 B9 B10 108.8(4) . 2_666 ? B5 B9 B12 108.5(4) . 2_666 ? B8 B9 B12 59.6(3) . 2_666 ? B10 B9 B12 60.1(3) 2_666 2_666 ? B5 B9 B4 63.9(3) . . ? B8 B9 B4 60.0(3) . . ? B10 B9 B4 111.5(3) 2_666 . ? B12 B9 B4 108.8(4) 2_666 . ? B5 B9 H9 119.9 . . ? B8 B9 H9 121.4 . . ? B10 B9 H9 120.9 2_666 . ? B12 B9 H9 122.3 2_666 . ? B4 B9 H9 119.3 . . ? C102 C101 P1 114.7(4) . . ? C102 C101 H10A 108.6 . . ? P1 C101 H10A 108.6 . . ? C102 C101 H10B 108.6 . . ? P1 C101 H10B 108.6 . . ? H10A C101 H10B 107.6 . . ? B10 B6 B5 59.4(3) . 2_666 ? B10 B6 B11 58.5(3) . . ? B5 B6 B11 105.0(3) 2_666 . ? B10 B6 Sn2 116.0(3) . . ? B5 B6 Sn2 115.1(3) 2_666 . ? B11 B6 Sn2 64.5(2) . . ? B10 B6 Sn1 116.7(3) . 2_666 ? B5 B6 Sn1 63.1(2) 2_666 2_666 ? B11 B6 Sn1 118.2(3) . 2_666 ? Sn2 B6 Sn1 68.26(13) . 2_666 ? B10 B6 H6 119.2 . . ? B5 B6 H6 123.2 2_666 . ? B11 B6 H6 121.5 . . ? Sn2 B6 H6 113.6 . . ? Sn1 B6 H6 112.6 2_666 . ? B8 B4 B9 59.9(3) . . ? B8 B4 B3 58.3(3) . 2_666 ? B9 B4 B3 108.3(4) . 2_666 ? B8 B4 B5 105.7(4) . . ? B9 B4 B5 57.7(3) . . ? B3 B4 B5 110.9(3) 2_666 . ? B8 B4 Sn1 124.5(3) . . ? B9 B4 Sn1 120.5(3) . . ? B3 B4 Sn1 73.2(2) 2_666 . ? B5 B4 Sn1 66.3(2) . . ? B8 B4 H4 120.6 . . ? B9 B4 H4 121.3 . . ? B3 B4 H4 119.2 2_666 . ? B5 B4 H4 124.0 . . ? Sn1 B4 H4 105.3 . . ? C132 C131 P1 114.7(4) . . ? C132 C131 H13D 108.6 . . ? P1 C131 H13D 108.6 . . ? C132 C131 H13E 108.6 . . ? P1 C131 H13E 108.6 . . ? H13D C131 H13E 107.6 . . ? B9 B5 B10 60.3(3) . 2_666 ? B9 B5 B6 109.5(3) . 2_666 ? B10 B5 B6 58.8(3) 2_666 2_666 ? B9 B5 B4 58.4(3) . . ? B10 B5 B4 107.4(3) 2_666 . ? B6 B5 B4 113.2(3) 2_666 . ? B9 B5 Sn1 121.8(3) . . ? B10 B5 Sn1 125.8(3) 2_666 . ? B6 B5 Sn1 73.9(2) 2_666 . ? B4 B5 Sn1 67.1(2) . . ? B9 B5 H5 120.8 . . ? B10 B5 H5 119.9 2_666 . ? B6 B5 H5 118.1 2_666 . ? B4 B5 H5 122.6 . . ? Sn1 B5 H5 104.2 . . ? B10 B11 B12 60.4(3) . . ? B10 B11 B6 58.2(3) . . ? B12 B11 B6 108.4(4) . . ? B10 B11 B7 105.9(4) . . ? B12 B11 B7 57.4(3) . . ? B6 B11 B7 110.9(3) . . ? B10 B11 Sn2 120.8(3) . . ? B12 B11 Sn2 118.5(3) . . ? B6 B11 Sn2 70.3(2) . . ? B7 B11 Sn2 66.1(2) . . ? B10 B11 H11 121.0 . . ? B12 B11 H11 121.2 . . ? B6 B11 H11 119.8 . . ? B7 B11 H11 123.3 . . ? Sn2 B11 H11 108.3 . . ? C222 C221 P2 114.4(4) . . ? C222 C221 H22A 108.7 . . ? P2 C221 H22A 108.7 . . ? C222 C221 H22B 108.7 . . ? P2 C221 H22B 108.7 . . ? H22A C221 H22B 107.6 . . ? C202 C201 P2 116.0(3) . . ? C202 C201 H20A 108.3 . . ? P2 C201 H20A 108.3 . . ? C202 C201 H20B 108.3 . . ? P2 C201 H20B 108.3 . . ? H20A C201 H20B 107.4 . . ? C101 C102 H10C 109.5 . . ? C101 C102 H10D 109.5 . . ? H10C C102 H10D 109.5 . . ? C101 C102 H10E 109.5 . . ? H10C C102 H10E 109.5 . . ? H10D C102 H10E 109.5 . . ? B6 B10 B11 63.2(3) . . ? B6 B10 B5 61.9(3) . 2_666 ? B11 B10 B5 110.5(4) . 2_666 ? B6 B10 B9 111.7(3) . 2_666 ? B11 B10 B9 109.2(4) . 2_666 ? B5 B10 B9 59.8(3) 2_666 2_666 ? B6 B10 B12 112.3(4) . . ? B11 B10 B12 60.2(3) . . ? B5 B10 B12 108.4(4) 2_666 . ? B9 B10 B12 60.1(3) 2_666 . ? B6 B10 H10 117.7 . . ? B11 B10 H10 120.2 . . ? B5 B10 H10 121.3 2_666 . ? B9 B10 H10 121.1 2_666 . ? B12 B10 H10 121.1 . . ? B7 B8 B3 63.1(3) 2_666 2_666 ? B7 B8 B12 60.1(3) 2_666 2_666 ? B3 B8 B12 112.5(4) 2_666 2_666 ? B7 B8 B9 109.0(4) 2_666 . ? B3 B8 B9 111.5(3) 2_666 . ? B12 B8 B9 60.3(3) 2_666 . ? B7 B8 B4 110.9(4) 2_666 . ? B3 B8 B4 61.9(3) 2_666 . ? B12 B8 B4 109.5(3) 2_666 . ? B9 B8 B4 60.1(3) . . ? B7 B8 H8 120.4 2_666 . ? B3 B8 H8 117.9 2_666 . ? B12 B8 H8 120.5 2_666 . ? B9 B8 H8 121.2 . . ? B4 B8 H8 120.6 . . ? B8 B3 B4 59.7(3) 2_666 2_666 ? B8 B3 B7 58.4(3) 2_666 . ? B4 B3 B7 105.6(3) 2_666 . ? B8 B3 Sn2 116.1(3) 2_666 . ? B4 B3 Sn2 116.1(3) 2_666 . ? B7 B3 Sn2 64.3(2) . . ? B8 B3 Sn1 117.2(3) 2_666 2_666 ? B4 B3 Sn1 63.7(2) 2_666 2_666 ? B7 B3 Sn1 118.1(3) . 2_666 ? Sn2 B3 Sn1 68.29(12) . 2_666 ? B8 B3 H3 119.1 2_666 . ? B4 B3 H3 122.2 2_666 . ? B7 B3 H3 121.6 . . ? Sn2 B3 H3 113.4 . . ? Sn1 B3 H3 112.4 2_666 . ? B8 B7 B12 60.4(3) 2_666 . ? B8 B7 B3 58.5(3) 2_666 . ? B12 B7 B3 108.9(4) . . ? B8 B7 B11 107.1(3) 2_666 . ? B12 B7 B11 58.1(3) . . ? B3 B7 B11 112.2(3) . . ? B8 B7 Sn2 121.8(3) 2_666 . ? B12 B7 Sn2 119.5(3) . . ? B3 B7 Sn2 70.8(2) . . ? B11 B7 Sn2 66.4(2) . . ? B8 B7 H7 120.6 2_666 . ? B12 B7 H7 120.9 . . ? B3 B7 H7 119.3 . . ? B11 B7 H7 122.3 . . ? Sn2 B7 H7 107.6 . . ? C212 C211 P2 114.1(4) . . ? C212 C211 H21A 108.7 . . ? P2 C211 H21A 108.7 . . ? C212 C211 H21B 108.7 . . ? P2 C211 H21B 108.7 . . ? H21A C211 H21B 107.6 . . ? C111 C112 H11C 109.5 . . ? C111 C112 H11D 109.5 . . ? H11C C112 H11D 109.5 . . ? C111 C112 H11E 109.5 . . ? H11C C112 H11E 109.5 . . ? H11D C112 H11E 109.5 . . ? B7 B12 B8 59.5(3) . 2_666 ? B7 B12 B11 64.5(3) . . ? B8 B12 B11 111.5(4) 2_666 . ? B7 B12 B9 108.2(4) . 2_666 ? B8 B12 B9 60.1(3) 2_666 2_666 ? B11 B12 B9 108.4(3) . 2_666 ? B7 B12 B10 110.8(3) . . ? B8 B12 B10 109.0(3) 2_666 . ? B11 B12 B10 59.4(3) . . ? B9 B12 B10 59.8(3) 2_666 . ? B7 B12 H12 119.8 . . ? B8 B12 H12 120.9 2_666 . ? B11 B12 H12 119.4 . . ? B9 B12 H12 122.4 2_666 . ? B10 B12 H12 121.3 . . ? C201 C202 H20C 109.5 . . ? C201 C202 H20D 109.5 . . ? H20C C202 H20D 109.5 . . ? C201 C202 H20E 109.5 . . ? H20C C202 H20E 109.5 . . ? H20D C202 H20E 109.5 . . ? C221 C222 H22C 109.5 . . ? C221 C222 H22D 109.5 . . ? H22C C222 H22D 109.5 . . ? C221 C222 H22E 109.5 . . ? H22C C222 H22E 109.5 . . ? H22D C222 H22E 109.5 . . ? C41 N1 C11 107.9(4) . . ? C41 N1 C31 109.2(4) . . ? C11 N1 C31 112.0(4) . . ? C41 N1 C21 110.1(4) . . ? C11 N1 C21 111.7(4) . . ? C31 N1 C21 105.9(4) . . ? N1 C31 C32 115.0(4) . . ? N1 C31 H31A 108.5 . . ? C32 C31 H31A 108.5 . . ? N1 C31 H31B 108.5 . . ? C32 C31 H31B 108.5 . . ? H31A C31 H31B 107.5 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C211 C212 H21C 109.5 . . ? C211 C212 H21D 109.5 . . ? H21C C212 H21D 109.5 . . ? C211 C212 H21E 109.5 . . ? H21C C212 H21E 109.5 . . ? H21D C212 H21E 109.5 . . ? N1 C41 H41A 109.5 . . ? N1 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? N1 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? N1 C11 C12 114.5(4) . . ? N1 C11 H11F 108.6 . . ? C12 C11 H11F 108.6 . . ? N1 C11 H11G 108.6 . . ? C12 C11 H11G 108.6 . . ? H11F C11 H11G 107.6 . . ? C22 C21 N1 114.8(4) . . ? C22 C21 H21F 108.6 . . ? N1 C21 H21F 108.6 . . ? C22 C21 H21G 108.6 . . ? N1 C21 H21G 108.6 . . ? H21F C21 H21G 107.6 . . ? N2 C23 C24 178.2(7) . . ? N3 C33 C34 179.4(7) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C21 C22 H22F 109.5 . . ? C21 C22 H22G 109.5 . . ? H22F C22 H22G 109.5 . . ? C21 C22 H22H 109.5 . . ? H22F C22 H22H 109.5 . . ? H22G C22 H22H 109.5 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? P2 Pt1 P1 155.19(4) . . ? P2 Pt1 Sn2 99.68(3) . . ? P1 Pt1 Sn2 92.05(3) . . ? P2 Pt1 Sn1 100.55(3) . . ? P1 Pt1 Sn1 100.60(3) . . ? Sn2 Pt1 Sn1 92.913(12) . . ? B7 Sn2 B11 47.51(18) . . ? B7 Sn2 B6 79.90(17) . . ? B11 Sn2 B6 45.23(16) . . ? B7 Sn2 B3 44.84(17) . . ? B11 Sn2 B3 80.05(18) . . ? B6 Sn2 B3 82.77(17) . . ? B7 Sn2 Pt1 124.58(12) . . ? B11 Sn2 Pt1 129.63(13) . . ? B6 Sn2 Pt1 143.94(12) . . ? B3 Sn2 Pt1 133.25(12) . . ? B7 Sn2 Sn1 93.74(12) . 2_666 ? B11 Sn2 Sn1 94.29(12) . 2_666 ? B6 Sn2 Sn1 57.64(12) . 2_666 ? B3 Sn2 Sn1 57.38(11) . 2_666 ? Pt1 Sn2 Sn1 133.937(14) . 2_666 ? B5 Sn1 B4 46.57(17) . . ? B5 Sn1 B3 76.43(16) . 2_666 ? B4 Sn1 B3 43.11(17) . 2_666 ? B5 Sn1 B6 43.03(17) . 2_666 ? B4 Sn1 B6 77.23(17) . 2_666 ? B3 Sn1 B6 78.96(16) 2_666 2_666 ? B5 Sn1 Pt1 132.59(12) . . ? B4 Sn1 Pt1 135.41(13) . . ? B3 Sn1 Pt1 143.24(12) 2_666 . ? B6 Sn1 Pt1 136.86(11) 2_666 . ? B5 Sn1 Sn2 88.05(12) . 2_666 ? B4 Sn1 Sn2 88.68(12) . 2_666 ? B3 Sn1 Sn2 54.32(11) 2_666 2_666 ? B6 Sn1 Sn2 54.10(12) 2_666 2_666 ? Pt1 Sn1 Sn2 132.487(14) . 2_666 ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 1.222 _refine_diff_density_min -1.049 _refine_diff_density_rms 0.118 # Attachment '- neucompound5_c78.cif' # Compound 5 #TrackingRef '- neucompound5_c78.cif' #Project name c78 data_Compound5 _database_code_depnum_ccdc_archive 'CCDC 827367' #TrackingRef '- neucompound5_c78.cif' _audit_update_record ; 2011-01-25 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C92 H128 B20 N4 P4 Pt2 Sn4' _chemical_formula_weight 2495.00 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' B B 0.0013 0.0007 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 '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 triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.7985(9) _cell_length_b 14.3043(10) _cell_length_c 15.5979(11) _cell_angle_alpha 69.425(5) _cell_angle_beta 89.337(6) _cell_angle_gamma 67.783(5) _cell_volume 2450.6(3) _cell_formula_units_Z 1 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 45926 _cell_measurement_theta_min 5.7 _cell_measurement_theta_max 26.4 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.691 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1224 _exptl_absorpt_coefficient_mu 3.959 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.4619 _exptl_absorpt_correction_T_max 0.6299 _exptl_absorpt_process_details ; X-RED 1.31, Data Reduction for STAD4 and IPDS; X-Shape 2.07, Crystal optimization for absorption correction, Stoe & Cie, Darmstadt, 2005. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Stoe IPDS 2T' _diffrn_measurement_method 'OMEGA SCANS' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 35141 _diffrn_reflns_av_R_equivalents 0.0480 _diffrn_reflns_av_sigmaI/netI 0.0331 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 5.67 _diffrn_reflns_theta_max 26.37 _reflns_number_total 9903 _reflns_number_gt 8981 _reflns_threshold_expression >2sigma(I) _computing_data_collection X-Area _computing_cell_refinement X-Area _computing_data_reduction X-Area _computing_structure_solution SHELXS-97 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond Version 3.1e' _computing_publication_material ? _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^)+(0.0332P)^2^+3.6901P] 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 9903 _refine_ls_number_parameters 660 _refine_ls_number_restraints 346 _refine_ls_R_factor_all 0.0337 _refine_ls_R_factor_gt 0.0285 _refine_ls_wR_factor_ref 0.0673 _refine_ls_wR_factor_gt 0.0652 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.040 _refine_ls_shift/su_max 0.003 _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 P1 P 0.77873(7) 0.87362(7) 0.22313(6) 0.01832(17) Uani 1 1 d . . . P2 P 0.64651(7) 0.68245(7) 0.29915(6) 0.01960(18) Uani 1 1 d . . . C120 C 0.9151(3) 0.7574(3) 0.2476(3) 0.0232(7) Uani 1 1 d . . . C220 C 0.5439(3) 0.6247(3) 0.2859(3) 0.0238(7) Uani 1 1 d . . . C210 C 0.7780(3) 0.5594(3) 0.3239(3) 0.0223(7) Uani 1 1 d . . . C110 C 0.7765(3) 0.9085(3) 0.3261(3) 0.0238(7) Uani 1 1 d . . . C200 C 0.6250(3) 0.6999(3) 0.4093(3) 0.0227(7) Uani 1 1 d . . . C100 C 0.8098(3) 0.9801(3) 0.1328(3) 0.0201(7) Uani 1 1 d . . . C215 C 0.8082(3) 0.4696(3) 0.4073(3) 0.0285(8) Uani 1 1 d . . . H215 H 0.7624 0.4719 0.4539 0.034 Uiso 1 1 calc R . . C202 C 0.4949(4) 0.7912(4) 0.4953(3) 0.0378(10) Uani 1 1 d . . . H202 H 0.4209 0.8321 0.5013 0.045 Uiso 1 1 calc R . . C105 C 0.9145(3) 0.9882(3) 0.1391(3) 0.0283(8) Uani 1 1 d . . . H105 H 0.9689 0.9405 0.1907 0.034 Uiso 1 1 calc R . . C205 C 0.7149(3) 0.6702(3) 0.4764(3) 0.0251(8) Uani 1 1 d . . . H205 H 0.7891 0.6301 0.4701 0.030 Uiso 1 1 calc R . . C101 C 0.7302(3) 1.0529(3) 0.0553(3) 0.0266(8) Uani 1 1 d . . . H101 H 0.6596 1.0493 0.0499 0.032 Uiso 1 1 calc R . . C125 C 0.9635(3) 0.6838(3) 0.3380(3) 0.0299(8) Uani 1 1 d . . . H125 H 0.9290 0.6960 0.3881 0.036 Uiso 1 1 calc R . . C124 C 1.0636(4) 0.5923(3) 0.3520(3) 0.0409(11) Uani 1 1 d . . . H124 H 1.0966 0.5442 0.4121 0.049 Uiso 1 1 calc R . . C203 C 0.5846(4) 0.7599(3) 0.5628(3) 0.0362(9) Uani 1 1 d . . . H203 H 0.5709 0.7792 0.6142 0.043 Uiso 1 1 calc R . . C201 C 0.5151(3) 0.7619(3) 0.4198(3) 0.0318(9) Uani 1 1 d . . . H201 H 0.4545 0.7839 0.3749 0.038 Uiso 1 1 calc R . . C212 C 0.9443(3) 0.4605(3) 0.2674(3) 0.0344(9) Uani 1 1 d . . . H212 H 0.9888 0.4566 0.2202 0.041 Uiso 1 1 calc R . . C102 C 0.7545(4) 1.1306(3) -0.0141(3) 0.0332(9) Uani 1 1 d . . . H102 H 0.7006 1.1785 -0.0659 0.040 Uiso 1 1 calc R . . C111 C 0.6759(3) 0.9388(3) 0.3636(3) 0.0253(8) Uani 1 1 d . . . H111 H 0.6099 0.9420 0.3361 0.030 Uiso 1 1 calc R . . C222 C 0.4368(4) 0.5860(4) 0.1860(4) 0.0395(10) Uani 1 1 d . . . H222 H 0.4118 0.5950 0.1268 0.047 Uiso 1 1 calc R . . C221 C 0.5068(3) 0.6363(3) 0.1981(3) 0.0290(8) Uani 1 1 d . . . H221 H 0.5289 0.6780 0.1467 0.035 Uiso 1 1 calc R . . C112 C 0.6729(4) 0.9641(3) 0.4418(3) 0.0336(9) Uani 1 1 d . . . H112 H 0.6045 0.9861 0.4654 0.040 Uiso 1 1 calc R . . C121 C 0.9683(3) 0.7364(3) 0.1741(3) 0.0269(8) Uani 1 1 d . . . H121 H 0.9372 0.7850 0.1139 0.032 Uiso 1 1 calc R . . C213 C 0.9751(3) 0.3731(3) 0.3523(4) 0.0375(10) Uani 1 1 d . . . H213 H 1.0421 0.3118 0.3628 0.045 Uiso 1 1 calc R . . C225 C 0.5096(4) 0.5619(4) 0.3618(3) 0.0367(10) Uani 1 1 d . . . H225 H 0.5335 0.5534 0.4211 0.044 Uiso 1 1 calc R . . C103 C 0.8577(4) 1.1377(3) -0.0070(3) 0.0372(10) Uani 1 1 d . . . H103 H 0.8733 1.1905 -0.0536 0.045 Uiso 1 1 calc R . . C214 C 0.9059(4) 0.3776(3) 0.4210(3) 0.0344(10) Uani 1 1 d . . . H214 H 0.9254 0.3182 0.4767 0.041 Uiso 1 1 calc R . . C115 C 0.8755(3) 0.9026(3) 0.3703(3) 0.0311(9) Uani 1 1 d . . . H115 H 0.9438 0.8826 0.3462 0.037 Uiso 1 1 calc R . . C114 C 0.8718(4) 0.9263(4) 0.4489(3) 0.0370(10) Uani 1 1 d . . . H114 H 0.9378 0.9215 0.4779 0.044 Uiso 1 1 calc R . . C113 C 0.7711(4) 0.9570(3) 0.4850(3) 0.0355(10) Uani 1 1 d . . . H113 H 0.7690 0.9729 0.5381 0.043 Uiso 1 1 calc R . . C122 C 1.0670(4) 0.6438(3) 0.1896(4) 0.0380(10) Uani 1 1 d . . . H122 H 1.1014 0.6303 0.1399 0.046 Uiso 1 1 calc R . . C123 C 1.1144(3) 0.5717(3) 0.2792(4) 0.0417(12) Uani 1 1 d . . . H123 H 1.1804 0.5094 0.2898 0.050 Uiso 1 1 calc R . . C204 C 0.6943(4) 0.7000(3) 0.5526(3) 0.0324(9) Uani 1 1 d . . . H204 H 0.7548 0.6795 0.5971 0.039 Uiso 1 1 calc R . . C211 C 0.8462(3) 0.5536(3) 0.2542(3) 0.0278(8) Uani 1 1 d . . . H211 H 0.8260 0.6125 0.1982 0.033 Uiso 1 1 calc R . . C224 C 0.4393(4) 0.5116(4) 0.3494(4) 0.0458(12) Uani 1 1 d . . . H224 H 0.4159 0.4707 0.4004 0.055 Uiso 1 1 calc R . . C223 C 0.4045(4) 0.5227(4) 0.2620(4) 0.0448(12) Uani 1 1 d . . . H223 H 0.3594 0.4876 0.2539 0.054 Uiso 1 1 calc R . . C104 C 0.9385(4) 1.0664(3) 0.0696(3) 0.0343(9) Uani 1 1 d . . . H104 H 1.0087 1.0709 0.0744 0.041 Uiso 1 1 calc R . . N1 N 0.7494(5) 0.2952(4) 0.2019(4) 0.0733(15) Uani 1 1 d DU . . C8 C 0.9260(7) 0.1539(5) 0.3194(9) 0.132(5) Uani 1 1 d U . . H8A H 0.9756 0.0779 0.3427 0.197 Uiso 1 1 calc R . . H8B H 0.8915 0.1731 0.3691 0.197 Uiso 1 1 calc R . . H8C H 0.9693 0.1965 0.2931 0.197 Uiso 1 1 calc R . . C5 C 0.6613(8) 0.2924(7) 0.1440(5) 0.091(2) Uani 1 1 d DU . . H5A H 0.6987 0.2493 0.1080 0.109 Uiso 1 1 calc R . . H5B H 0.6187 0.2559 0.1842 0.109 Uiso 1 1 calc R . . C7 C 0.8349(7) 0.1760(5) 0.2466(7) 0.089(2) Uani 1 1 d U . . H7A H 0.7929 0.1313 0.2741 0.107 Uiso 1 1 calc R . . H7B H 0.8712 0.1532 0.1983 0.107 Uiso 1 1 calc R . . C3 C 0.7166(6) 0.3400(5) 0.2704(5) 0.0774(19) Uani 1 1 d DU . . H3A H 0.6631 0.4154 0.2420 0.093 Uiso 1 1 calc R . . H3B H 0.7828 0.3378 0.3020 0.093 Uiso 1 1 calc R . . C20 C 0.2001(5) 0.8255(6) 0.3579(6) 0.0676(17) Uani 1 1 d . . . C21 C 0.2282(5) 0.8096(6) 0.2730(5) 0.0752(19) Uani 1 1 d . . . H21A H 0.1741 0.7885 0.2514 0.113 Uiso 1 1 calc R . . H21B H 0.3033 0.7535 0.2838 0.113 Uiso 1 1 calc R . . H21C H 0.2261 0.8763 0.2273 0.113 Uiso 1 1 calc R . . C4 C 0.6647(7) 0.2784(8) 0.3350(8) 0.106(3) Uani 1 1 d DU . . H4A H 0.6423 0.3082 0.3819 0.159 Uiso 1 1 calc R . . H4B H 0.7181 0.2040 0.3631 0.159 Uiso 1 1 calc R . . H4C H 0.5987 0.2816 0.3034 0.159 Uiso 1 1 calc R . . C1 C 0.8020(10) 0.3728(7) 0.1457(7) 0.119(3) Uani 1 1 d DU . . H1A H 0.7471 0.4467 0.1321 0.143 Uiso 1 1 calc R . . H1B H 0.8679 0.3618 0.1842 0.143 Uiso 1 1 calc R . . C2 C 0.8382(11) 0.3636(10) 0.0578(11) 0.160(5) Uani 1 1 d DU . . H2A H 0.8694 0.4165 0.0286 0.240 Uiso 1 1 calc R . . H2B H 0.7737 0.3766 0.0178 0.240 Uiso 1 1 calc R . . H2C H 0.8951 0.2919 0.0699 0.240 Uiso 1 1 calc R . . C6 C 0.5814(14) 0.3991(10) 0.0811(10) 0.179(7) Uani 1 1 d DU . . H6A H 0.5271 0.3902 0.0461 0.268 Uiso 1 1 calc R . . H6B H 0.6223 0.4353 0.0397 0.268 Uiso 1 1 calc R . . H6C H 0.5422 0.4419 0.1161 0.268 Uiso 1 1 calc R . . N2 N 0.1764(6) 0.8397(8) 0.4236(6) 0.106(2) Uani 1 1 d . . . B11 B 0.4269(12) 1.1900(12) 0.1904(12) 0.026(3) Uani 0.46(2) 1 d PU A 1 H11 H 0.5010 1.1688 0.2394 0.031 Uiso 0.46(2) 1 calc PR A 1 B12 B 0.3532(12) 1.3264(10) 0.1121(10) 0.030(3) Uani 0.46(2) 1 d PU . 1 H12 H 0.3799 1.3910 0.1122 0.036 Uiso 0.46(2) 1 calc PR A 1 B13 B 0.2868(10) 1.2672(12) 0.2026(9) 0.032(3) Uani 0.46(2) 1 d PU A 1 H13 H 0.2719 1.2941 0.2613 0.039 Uiso 0.46(2) 1 calc PR A 1 B14 B 0.3195(11) 1.1290(13) 0.2226(9) 0.030(3) Uani 0.46(2) 1 d PU A 1 H14 H 0.3260 1.0703 0.2927 0.036 Uiso 0.46(2) 1 calc PR A 1 B15 B 0.7035(13) 0.6704(12) -0.0077(11) 0.028(3) Uani 0.46(2) 1 d PU . 1 H15 H 0.7102 0.6046 0.0581 0.034 Uiso 0.46(2) 1 calc PR A 1 B16 B 0.2510(14) 1.1265(15) 0.1207(13) 0.034(4) Uani 0.46(2) 1 d PU . 1 H16 H 0.2109 1.0688 0.1279 0.041 Uiso 0.46(2) 1 calc PR A 1 B17 B 0.4396(14) 1.2299(14) 0.0672(12) 0.019(3) Uani 0.46(2) 1 d PU . 1 H17 H 0.5175 1.2365 0.0405 0.023 Uiso 0.46(2) 1 calc PR A 1 B18 B 0.1864(10) 1.2306(14) 0.1594(10) 0.036(3) Uani 0.46(2) 1 d PU . 1 H18 H 0.1073 1.2343 0.1894 0.044 Uiso 0.46(2) 1 calc PR A 1 B19 B 0.2075(10) 1.3513(11) 0.0919(9) 0.032(3) Uani 0.46(2) 1 d PU . 1 H19 H 0.1405 1.4329 0.0775 0.038 Uiso 0.46(2) 1 calc PR A 1 B20 B 0.8136(11) 0.7310(13) -0.0377(11) 0.030(3) Uani 0.46(2) 1 d PU . 1 H20 H 0.8919 0.7007 0.0101 0.036 Uiso 0.46(2) 1 calc PR A 1 B1 B 0.4092(13) 1.2216(13) 0.0853(12) 0.029(3) Uani 0.54(2) 1 d PU . 2 H1 H 0.4803 1.2431 0.0584 0.035 Uiso 0.54(2) 1 calc PR A 2 B2 B 0.2512(10) 1.0840(14) 0.1268(8) 0.029(3) Uani 0.54(2) 1 d PU . 2 H2 H 0.2232 1.0209 0.1248 0.035 Uiso 0.54(2) 1 calc PR A 2 B3 B 0.8299(10) 0.7723(13) -0.0602(9) 0.035(3) Uani 0.54(2) 1 d PU . 2 H3 H 0.9083 0.7495 -0.0154 0.042 Uiso 0.54(2) 1 calc PR A 2 B4 B 0.3163(9) 1.0792(15) 0.2361(9) 0.039(3) Uani 0.54(2) 1 d PU A 2 H4 H 0.3305 1.0092 0.3008 0.047 Uiso 0.54(2) 1 calc PR A 2 B5 B 0.3162(11) 1.2981(11) 0.1430(10) 0.042(3) Uani 0.54(2) 1 d PU . 2 H5 H 0.3308 1.3662 0.1501 0.050 Uiso 0.54(2) 1 calc PR A 2 B6 B 0.2660(9) 1.2151(14) 0.2318(9) 0.047(3) Uani 0.54(2) 1 d PU A 2 H6 H 0.2505 1.2298 0.2964 0.056 Uiso 0.54(2) 1 calc PR A 2 B7 B 0.1771(10) 1.3045(13) 0.1258(10) 0.046(3) Uani 0.54(2) 1 d PU . 2 H7 H 0.1022 1.3781 0.1205 0.056 Uiso 0.54(2) 1 calc PR A 2 B8 B 0.1764(9) 1.1733(15) 0.1816(9) 0.049(3) Uani 0.54(2) 1 d PU . 2 H8 H 0.1025 1.1625 0.2133 0.059 Uiso 0.54(2) 1 calc PR A 2 B9 B 0.4063(11) 1.1604(13) 0.2096(10) 0.034(3) Uani 0.54(2) 1 d PU A 2 H9 H 0.4786 1.1409 0.2595 0.041 Uiso 0.54(2) 1 calc PR A 2 B10 B 0.7385(12) 0.6906(10) -0.0331(10) 0.034(3) Uani 0.54(2) 1 d PU . 2 H10 H 0.7593 0.6157 0.0285 0.041 Uiso 0.54(2) 1 calc PR A 2 Pt1 Pt 0.624078(11) 0.842690(10) 0.182355(9) 0.01988(5) Uani 1 1 d . A . Sn1 Sn 0.46033(2) 1.03200(2) 0.149156(17) 0.02548(7) Uani 1 1 d . . . Sn2 Sn 0.67158(2) 0.83248(2) 0.020641(18) 0.02733(7) Uani 1 1 d . . . 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 P1 0.0173(4) 0.0197(4) 0.0172(4) -0.0046(3) -0.0027(3) -0.0087(3) P2 0.0192(4) 0.0196(4) 0.0178(4) -0.0035(3) -0.0035(3) -0.0085(3) C120 0.0187(16) 0.0217(17) 0.028(2) -0.0052(15) -0.0044(14) -0.0102(14) C220 0.0212(17) 0.0215(17) 0.027(2) -0.0062(15) -0.0007(14) -0.0097(14) C210 0.0218(17) 0.0202(16) 0.0234(19) -0.0067(14) -0.0059(14) -0.0078(14) C110 0.0269(18) 0.0260(18) 0.0186(18) -0.0072(14) -0.0020(14) -0.0115(15) C200 0.0276(18) 0.0183(16) 0.0196(18) -0.0049(14) -0.0001(14) -0.0084(14) C100 0.0216(16) 0.0184(16) 0.0227(18) -0.0097(14) 0.0035(14) -0.0087(13) C215 0.033(2) 0.0243(18) 0.026(2) -0.0085(16) -0.0037(16) -0.0111(16) C202 0.035(2) 0.037(2) 0.040(3) -0.021(2) 0.0101(19) -0.0079(18) C105 0.0236(18) 0.0280(19) 0.037(2) -0.0146(17) 0.0024(16) -0.0122(15) C205 0.0271(18) 0.0243(17) 0.0216(19) -0.0039(15) -0.0012(15) -0.0121(15) C101 0.0255(18) 0.0223(17) 0.028(2) -0.0070(15) 0.0023(15) -0.0076(14) C125 0.0275(19) 0.0289(19) 0.030(2) -0.0056(16) -0.0072(16) -0.0126(16) C124 0.031(2) 0.029(2) 0.045(3) 0.0054(19) -0.021(2) -0.0103(17) C203 0.048(3) 0.036(2) 0.029(2) -0.0183(18) 0.0082(19) -0.0171(19) C201 0.0251(19) 0.032(2) 0.033(2) -0.0103(17) -0.0047(16) -0.0077(16) C212 0.0242(19) 0.034(2) 0.050(3) -0.020(2) 0.0082(18) -0.0142(17) C102 0.035(2) 0.0241(18) 0.029(2) -0.0025(16) 0.0048(17) -0.0062(16) C111 0.0256(18) 0.0249(17) 0.0230(19) -0.0071(15) -0.0016(15) -0.0090(15) C222 0.033(2) 0.046(2) 0.047(3) -0.020(2) -0.0054(19) -0.0207(19) C221 0.0262(19) 0.0300(19) 0.030(2) -0.0075(16) -0.0020(15) -0.0130(16) C112 0.036(2) 0.032(2) 0.035(2) -0.0166(18) 0.0047(18) -0.0118(17) C121 0.0218(17) 0.0233(17) 0.031(2) -0.0044(16) 0.0009(15) -0.0098(14) C213 0.0233(19) 0.032(2) 0.054(3) -0.019(2) -0.0106(19) -0.0049(16) C225 0.044(2) 0.041(2) 0.032(2) -0.0090(19) 0.0034(19) -0.028(2) C103 0.048(3) 0.029(2) 0.041(3) -0.0122(18) 0.022(2) -0.0228(19) C214 0.036(2) 0.0211(18) 0.038(2) -0.0055(17) -0.0140(18) -0.0073(16) C115 0.0269(19) 0.040(2) 0.031(2) -0.0135(18) -0.0010(16) -0.0169(17) C114 0.040(2) 0.043(2) 0.030(2) -0.0153(19) -0.0086(18) -0.0172(19) C113 0.053(3) 0.032(2) 0.024(2) -0.0155(17) -0.0024(18) -0.0142(19) C122 0.027(2) 0.028(2) 0.058(3) -0.014(2) 0.0121(19) -0.0115(17) C123 0.0180(18) 0.026(2) 0.064(3) -0.003(2) -0.0031(19) -0.0034(16) C204 0.044(2) 0.030(2) 0.025(2) -0.0105(17) -0.0010(17) -0.0171(18) C211 0.0222(18) 0.0299(19) 0.032(2) -0.0093(16) -0.0028(15) -0.0133(15) C224 0.046(3) 0.049(3) 0.052(3) -0.012(2) 0.014(2) -0.035(2) C223 0.037(2) 0.051(3) 0.060(3) -0.021(2) 0.004(2) -0.031(2) C104 0.030(2) 0.034(2) 0.049(3) -0.019(2) 0.0177(19) -0.0211(18) N1 0.103(4) 0.055(3) 0.077(4) -0.047(3) -0.012(3) -0.026(3) C8 0.058(4) 0.039(3) 0.265(13) -0.032(5) -0.033(6) -0.008(3) C5 0.142(7) 0.117(6) 0.051(4) -0.034(4) 0.000(4) -0.087(5) C7 0.100(5) 0.051(3) 0.142(7) -0.062(4) 0.034(4) -0.033(3) C3 0.083(5) 0.056(3) 0.081(5) -0.041(3) -0.019(3) 0.000(3) C20 0.041(3) 0.088(5) 0.079(5) -0.034(4) 0.009(3) -0.028(3) C21 0.043(3) 0.090(5) 0.075(5) -0.031(4) -0.005(3) -0.008(3) C4 0.067(5) 0.135(7) 0.170(9) -0.111(7) 0.054(6) -0.048(5) C1 0.176(9) 0.080(5) 0.132(7) -0.035(5) -0.020(6) -0.086(6) C2 0.145(10) 0.134(9) 0.278(14) -0.124(11) 0.119(11) -0.095(8) C6 0.223(15) 0.137(9) 0.158(13) -0.049(8) -0.077(10) -0.056(9) N2 0.082(5) 0.165(8) 0.106(6) -0.067(6) 0.036(4) -0.071(5) B11 0.023(4) 0.027(5) 0.025(6) -0.014(4) -0.008(4) -0.003(3) B12 0.029(5) 0.024(4) 0.031(6) -0.015(4) -0.003(4) 0.000(4) B13 0.032(5) 0.040(6) 0.020(5) -0.021(5) 0.002(4) -0.002(4) B14 0.032(5) 0.034(5) 0.014(5) -0.007(5) 0.008(3) -0.005(4) B15 0.028(7) 0.030(6) 0.024(7) -0.015(5) 0.001(5) -0.004(5) B16 0.019(5) 0.048(8) 0.052(8) -0.029(7) 0.011(5) -0.021(6) B17 0.012(6) 0.024(5) 0.025(6) -0.014(4) -0.005(4) -0.005(4) B18 0.022(4) 0.049(8) 0.034(7) -0.020(6) 0.006(4) -0.006(4) B19 0.021(4) 0.033(5) 0.030(6) -0.019(4) -0.005(4) 0.009(4) B20 0.019(5) 0.034(7) 0.024(7) -0.009(6) 0.000(4) 0.000(4) B1 0.020(7) 0.035(6) 0.037(7) -0.020(5) 0.004(4) -0.008(5) B2 0.019(4) 0.052(8) 0.021(4) -0.020(5) 0.007(3) -0.016(6) B3 0.023(5) 0.046(7) 0.019(6) -0.006(5) -0.001(4) -0.002(4) B4 0.025(4) 0.057(6) 0.026(5) -0.014(5) 0.007(3) -0.007(4) B5 0.038(5) 0.038(5) 0.047(7) -0.031(5) -0.002(5) 0.002(4) B6 0.031(4) 0.065(7) 0.034(5) -0.032(5) 0.002(4) 0.004(4) B7 0.030(4) 0.057(7) 0.040(6) -0.030(6) -0.001(4) 0.007(5) B8 0.027(4) 0.073(9) 0.036(6) -0.021(6) 0.005(4) -0.008(4) B9 0.027(4) 0.049(7) 0.024(6) -0.026(5) -0.006(4) -0.001(4) B10 0.033(6) 0.023(5) 0.029(6) -0.008(5) -0.005(5) 0.005(4) Pt1 0.01912(7) 0.02042(7) 0.01743(7) -0.00180(5) -0.00536(5) -0.00978(5) Sn1 0.01542(12) 0.03499(14) 0.01837(13) -0.00942(11) -0.00158(9) -0.00251(10) Sn2 0.02634(13) 0.02559(13) 0.02181(13) -0.01220(10) -0.00820(10) 0.00156(10) _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 P1 C120 1.826(4) . ? P1 C110 1.838(4) . ? P1 C100 1.844(4) . ? P1 Pt1 2.3253(8) . ? P2 C200 1.824(4) . ? P2 C210 1.838(4) . ? P2 C220 1.843(4) . ? P2 Pt1 2.2879(9) . ? C120 C121 1.390(6) . ? C120 C125 1.401(5) . ? C220 C221 1.388(6) . ? C220 C225 1.393(6) . ? C210 C211 1.391(6) . ? C210 C215 1.398(5) . ? C110 C111 1.388(5) . ? C110 C115 1.410(5) . ? C200 C201 1.395(5) . ? C200 C205 1.395(5) . ? C100 C101 1.388(5) . ? C100 C105 1.396(5) . ? C215 C214 1.380(6) . ? C202 C201 1.374(6) . ? C202 C203 1.391(6) . ? C105 C104 1.386(6) . ? C205 C204 1.389(6) . ? C101 C102 1.383(6) . ? C125 C124 1.394(6) . ? C124 C123 1.369(8) . ? C203 C204 1.383(6) . ? C212 C211 1.393(6) . ? C212 C213 1.395(7) . ? C102 C103 1.370(6) . ? C111 C112 1.385(6) . ? C222 C223 1.383(7) . ? C222 C221 1.393(5) . ? C112 C113 1.385(6) . ? C121 C122 1.388(5) . ? C213 C214 1.386(7) . ? C225 C224 1.398(6) . ? C103 C104 1.382(7) . ? C115 C114 1.379(6) . ? C114 C113 1.379(7) . ? C122 C123 1.385(7) . ? C224 C223 1.376(8) . ? N1 C3 1.412(8) . ? N1 C5 1.474(8) . ? N1 C1 1.523(11) . ? N1 C7 1.537(9) . ? C8 C7 1.499(12) . ? C5 C6 1.459(12) . ? C3 C4 1.426(10) . ? C20 N2 1.130(10) . ? C20 C21 1.439(11) . ? C1 C2 1.475(13) . ? B11 B13 1.764(18) . ? B11 B12 1.774(17) . ? B11 B17 1.83(2) . ? B11 B14 1.868(19) . ? B11 Sn1 2.448(16) . ? B12 B17 1.77(2) . ? B12 B13 1.76(2) . ? B12 B15 1.769(17) 2_675 ? B12 B19 1.771(17) . ? B13 B14 1.768(19) . ? B13 B18 1.777(18) . ? B13 B19 1.765(16) . ? B14 B18 1.773(17) . ? B14 B16 1.84(2) . ? B14 Sn1 2.381(12) . ? B15 B19 1.762(19) 2_675 ? B15 B12 1.769(17) 2_675 ? B15 B17 1.84(2) 2_675 ? B15 B20 1.89(2) . ? B15 Sn2 2.395(14) . ? B16 B18 1.72(2) . ? B16 B20 1.85(2) 2_675 ? B16 Sn2 2.380(18) 2_675 ? B16 Sn1 2.463(17) . ? B17 B15 1.84(2) 2_675 ? B17 Sn2 2.562(16) 2_675 ? B17 Sn1 2.572(17) . ? B18 B20 1.78(2) 2_675 ? B18 B19 1.80(2) . ? B19 B20 1.766(19) 2_675 ? B19 B15 1.762(19) 2_675 ? B20 B19 1.766(19) 2_675 ? B20 B18 1.78(2) 2_675 ? B20 B16 1.85(2) 2_675 ? B20 Sn2 2.266(13) . ? B1 B5 1.764(16) . ? B1 B10 1.826(19) 2_675 ? B1 B9 1.832(19) . ? B1 Sn1 2.356(17) . ? B1 Sn2 2.438(17) 2_675 ? B2 B8 1.761(17) . ? B2 B3 1.814(19) 2_675 ? B2 B4 1.874(16) . ? B2 Sn1 2.484(12) . ? B2 Sn2 2.569(14) 2_675 ? B3 B7 1.770(18) 2_675 ? B3 B8 1.766(17) 2_675 ? B3 B2 1.814(19) 2_675 ? B3 B10 1.90(2) . ? B3 Sn2 2.412(12) . ? B4 B6 1.78(2) . ? B4 B8 1.775(15) . ? B4 B9 1.874(19) . ? B4 Sn1 2.310(11) . ? B5 B9 1.778(17) . ? B5 B7 1.766(18) . ? B5 B6 1.77(2) . ? B5 B10 1.789(16) 2_675 ? B6 B9 1.752(16) . ? B6 B8 1.777(19) . ? B6 B7 1.767(16) . ? B7 B3 1.770(18) 2_675 ? B7 B10 1.79(2) 2_675 ? B7 B8 1.77(2) . ? B8 B3 1.766(17) 2_675 ? B9 Sn1 2.232(14) . ? B10 B7 1.79(2) 2_675 ? B10 B5 1.789(16) 2_675 ? B10 B1 1.826(19) 2_675 ? B10 Sn2 2.329(12) . ? Pt1 Sn1 2.5964(4) . ? Pt1 Sn2 2.6286(4) . ? Sn1 Sn2 2.7645(4) 2_675 ? Sn2 B16 2.380(18) 2_675 ? Sn2 B1 2.438(17) 2_675 ? Sn2 B17 2.562(16) 2_675 ? Sn2 B2 2.569(14) 2_675 ? Sn2 Sn1 2.7645(5) 2_675 ? 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 C120 P1 C110 103.09(17) . . ? C120 P1 C100 100.59(16) . . ? C110 P1 C100 104.27(16) . . ? C120 P1 Pt1 113.89(11) . . ? C110 P1 Pt1 117.15(13) . . ? C100 P1 Pt1 115.77(12) . . ? C200 P2 C210 105.49(17) . . ? C200 P2 C220 103.44(18) . . ? C210 P2 C220 98.14(16) . . ? C200 P2 Pt1 111.35(11) . . ? C210 P2 Pt1 121.09(13) . . ? C220 P2 Pt1 115.24(12) . . ? C121 C120 C125 118.9(3) . . ? C121 C120 P1 119.1(3) . . ? C125 C120 P1 121.8(3) . . ? C221 C220 C225 118.6(4) . . ? C221 C220 P2 119.1(3) . . ? C225 C220 P2 122.0(3) . . ? C211 C210 C215 119.1(3) . . ? C211 C210 P2 118.1(3) . . ? C215 C210 P2 122.7(3) . . ? C111 C110 C115 118.4(4) . . ? C111 C110 P1 119.8(3) . . ? C115 C110 P1 121.8(3) . . ? C201 C200 C205 118.4(4) . . ? C201 C200 P2 117.8(3) . . ? C205 C200 P2 122.9(3) . . ? C101 C100 C105 118.2(3) . . ? C101 C100 P1 120.6(3) . . ? C105 C100 P1 121.2(3) . . ? C214 C215 C210 120.3(4) . . ? C201 C202 C203 120.3(4) . . ? C104 C105 C100 120.8(4) . . ? C204 C205 C200 120.4(4) . . ? C102 C101 C100 120.8(4) . . ? C124 C125 C120 119.3(4) . . ? C123 C124 C125 121.3(4) . . ? C204 C203 C202 119.3(4) . . ? C202 C201 C200 121.2(4) . . ? C211 C212 C213 119.3(4) . . ? C103 C102 C101 120.4(4) . . ? C110 C111 C112 120.6(4) . . ? C223 C222 C221 120.2(4) . . ? C220 C221 C222 120.7(4) . . ? C113 C112 C111 120.4(4) . . ? C122 C121 C120 120.9(4) . . ? C214 C213 C212 120.0(4) . . ? C220 C225 C224 120.5(4) . . ? C102 C103 C104 120.0(4) . . ? C215 C214 C213 120.5(4) . . ? C114 C115 C110 120.4(4) . . ? C113 C114 C115 120.5(4) . . ? C114 C113 C112 119.7(4) . . ? C123 C122 C121 119.9(5) . . ? C124 C123 C122 119.8(4) . . ? C203 C204 C205 120.5(4) . . ? C212 C211 C210 120.8(4) . . ? C223 C224 C225 120.2(4) . . ? C224 C223 C222 119.8(4) . . ? C103 C104 C105 119.8(4) . . ? C3 N1 C5 119.1(7) . . ? C3 N1 C1 97.8(6) . . ? C5 N1 C1 111.7(6) . . ? C3 N1 C7 110.1(6) . . ? C5 N1 C7 104.6(5) . . ? C1 N1 C7 114.0(7) . . ? C6 C5 N1 114.6(7) . . ? C8 C7 N1 115.4(5) . . ? N1 C3 C4 108.9(6) . . ? N2 C20 C21 178.7(10) . . ? C2 C1 N1 117.0(6) . . ? B13 B11 B12 59.8(8) . . ? B13 B11 B17 108.3(10) . . ? B12 B11 B17 58.8(8) . . ? B13 B11 B14 58.2(7) . . ? B12 B11 B14 107.4(9) . . ? B17 B11 B14 112.7(9) . . ? B13 B11 Sn1 118.5(8) . . ? B12 B11 Sn1 123.1(9) . . ? B17 B11 Sn1 72.3(8) . . ? B14 B11 Sn1 65.3(6) . . ? B17 B12 B11 62.1(8) . . ? B17 B12 B13 111.1(9) . . ? B11 B12 B13 59.8(7) . . ? B17 B12 B15 62.7(8) . 2_675 ? B11 B12 B15 110.6(9) . 2_675 ? B13 B12 B15 108.5(9) . 2_675 ? B17 B12 B19 111.3(8) . . ? B11 B12 B19 108.5(10) . . ? B13 B12 B19 59.9(7) . . ? B15 B12 B19 59.7(7) 2_675 . ? B14 B13 B11 63.9(7) . . ? B14 B13 B12 112.4(8) . . ? B11 B13 B12 60.4(7) . . ? B14 B13 B18 60.0(8) . . ? B11 B13 B18 111.2(8) . . ? B12 B13 B18 110.4(8) . . ? B14 B13 B19 110.1(8) . . ? B11 B13 B19 109.2(9) . . ? B12 B13 B19 60.3(7) . . ? B18 B13 B19 61.0(7) . . ? B13 B14 B18 60.2(7) . . ? B13 B14 B16 106.9(9) . . ? B18 B14 B16 56.8(8) . . ? B13 B14 B11 58.0(8) . . ? B18 B14 B11 106.7(9) . . ? B16 B14 B11 111.2(9) . . ? B13 B14 Sn1 121.8(8) . . ? B18 B14 Sn1 121.0(7) . . ? B16 B14 Sn1 70.0(7) . . ? B11 B14 Sn1 69.2(6) . . ? B19 B15 B12 60.2(7) 2_675 2_675 ? B19 B15 B17 108.4(10) 2_675 2_675 ? B12 B15 B17 58.6(8) 2_675 2_675 ? B19 B15 B20 57.7(8) 2_675 . ? B12 B15 B20 106.7(10) 2_675 . ? B17 B15 B20 111.5(10) 2_675 . ? B19 B15 Sn2 115.7(9) 2_675 . ? B12 B15 Sn2 122.5(8) 2_675 . ? B17 B15 Sn2 73.2(7) 2_675 . ? B20 B15 Sn2 62.5(6) . . ? B18 B16 B14 59.6(8) . . ? B18 B16 B20 59.8(9) . 2_675 ? B14 B16 B20 106.2(10) . 2_675 ? B18 B16 Sn2 117.7(10) . 2_675 ? B14 B16 Sn2 118.8(8) . 2_675 ? B20 B16 Sn2 63.4(7) 2_675 2_675 ? B18 B16 Sn1 119.3(9) . . ? B14 B16 Sn1 65.3(6) . . ? B20 B16 Sn1 118.5(9) 2_675 . ? Sn2 B16 Sn1 69.6(5) 2_675 . ? B12 B17 B11 59.1(8) . . ? B12 B17 B15 58.7(7) . 2_675 ? B11 B17 B15 105.2(10) . 2_675 ? B12 B17 Sn2 114.3(8) . 2_675 ? B11 B17 Sn2 113.8(8) . 2_675 ? B15 B17 Sn2 63.5(6) 2_675 2_675 ? B12 B17 Sn1 117.1(9) . . ? B11 B17 Sn1 65.1(7) . . ? B15 B17 Sn1 115.9(8) 2_675 . ? Sn2 B17 Sn1 65.2(4) 2_675 . ? B16 B18 B13 112.1(9) . . ? B16 B18 B14 63.6(9) . . ? B13 B18 B14 59.7(7) . . ? B16 B18 B20 63.6(9) . 2_675 ? B13 B18 B20 107.9(10) . 2_675 ? B14 B18 B20 112.2(9) . 2_675 ? B16 B18 B19 111.9(10) . . ? B13 B18 B19 59.2(7) . . ? B14 B18 B19 108.4(9) . . ? B20 B18 B19 59.1(8) 2_675 . ? B20 B19 B15 64.8(8) 2_675 2_675 ? B20 B19 B13 109.1(9) 2_675 . ? B15 B19 B13 108.7(8) 2_675 . ? B20 B19 B12 112.3(8) 2_675 . ? B15 B19 B12 60.1(7) 2_675 . ? B13 B19 B12 59.8(7) . . ? B20 B19 B18 60.0(8) 2_675 . ? B15 B19 B18 111.6(8) 2_675 . ? B13 B19 B18 59.8(7) . . ? B12 B19 B18 109.0(8) . . ? B19 B20 B18 60.9(8) 2_675 2_675 ? B19 B20 B16 107.5(10) 2_675 2_675 ? B18 B20 B16 56.6(9) 2_675 2_675 ? B19 B20 B15 57.5(8) 2_675 . ? B18 B20 B15 106.5(9) 2_675 . ? B16 B20 B15 111.4(9) 2_675 . ? B19 B20 Sn2 122.0(8) 2_675 . ? B18 B20 Sn2 120.7(8) 2_675 . ? B16 B20 Sn2 69.9(7) 2_675 . ? B15 B20 Sn2 69.7(6) . . ? B5 B1 B10 59.7(7) . 2_675 ? B5 B1 B9 59.2(7) . . ? B10 B1 B9 106.2(9) 2_675 . ? B5 B1 Sn1 116.3(9) . . ? B10 B1 Sn1 118.0(9) 2_675 . ? B9 B1 Sn1 63.0(7) . . ? B5 B1 Sn2 118.5(8) . 2_675 ? B10 B1 Sn2 64.4(6) 2_675 2_675 ? B9 B1 Sn2 119.2(9) . 2_675 ? Sn1 B1 Sn2 70.4(5) . 2_675 ? B8 B2 B3 59.2(7) . 2_675 ? B8 B2 B4 58.3(6) . . ? B3 B2 B4 105.0(9) 2_675 . ? B8 B2 Sn1 112.8(7) . . ? B3 B2 Sn1 113.7(7) 2_675 . ? B4 B2 Sn1 62.2(5) . . ? B8 B2 Sn2 116.0(9) . 2_675 ? B3 B2 Sn2 64.1(5) 2_675 2_675 ? B4 B2 Sn2 115.4(7) . 2_675 ? Sn1 B2 Sn2 66.3(3) . 2_675 ? B7 B3 B8 60.2(8) 2_675 2_675 ? B7 B3 B2 109.3(8) 2_675 2_675 ? B8 B3 B2 58.9(7) 2_675 2_675 ? B7 B3 B10 58.4(8) 2_675 . ? B8 B3 B10 107.4(9) 2_675 . ? B2 B3 B10 112.9(8) 2_675 . ? B7 B3 Sn2 118.2(8) 2_675 . ? B8 B3 Sn2 123.7(6) 2_675 . ? B2 B3 Sn2 73.3(6) 2_675 . ? B10 B3 Sn2 64.1(5) . . ? B6 B4 B8 60.0(7) . . ? B6 B4 B9 57.2(7) . . ? B8 B4 B9 105.6(10) . . ? B6 B4 B2 107.4(8) . . ? B8 B4 B2 57.6(6) . . ? B9 B4 B2 110.6(8) . . ? B6 B4 Sn1 115.8(8) . . ? B8 B4 Sn1 120.7(7) . . ? B9 B4 Sn1 63.5(5) . . ? B2 B4 Sn1 72.0(5) . . ? B1 B5 B9 62.3(7) . . ? B1 B5 B7 110.9(9) . . ? B9 B5 B7 107.6(10) . . ? B1 B5 B6 110.8(9) . . ? B9 B5 B6 59.1(7) . . ? B7 B5 B6 59.9(8) . . ? B1 B5 B10 61.9(8) . 2_675 ? B9 B5 B10 110.2(8) . 2_675 ? B7 B5 B10 60.6(7) . 2_675 ? B6 B5 B10 109.3(9) . 2_675 ? B9 B6 B4 64.1(7) . . ? B9 B6 B8 110.9(8) . . ? B4 B6 B8 59.9(7) . . ? B9 B6 B5 60.6(7) . . ? B4 B6 B5 112.5(7) . . ? B8 B6 B5 109.4(8) . . ? B9 B6 B7 108.8(9) . . ? B4 B6 B7 109.2(8) . . ? B8 B6 B7 60.0(7) . . ? B5 B6 B7 59.9(8) . . ? B3 B7 B5 111.8(7) 2_675 . ? B3 B7 B6 108.9(10) 2_675 . ? B5 B7 B6 60.2(7) . . ? B3 B7 B10 64.3(7) 2_675 2_675 ? B5 B7 B10 60.4(7) . 2_675 ? B6 B7 B10 109.4(7) . 2_675 ? B3 B7 B8 59.8(8) 2_675 . ? B5 B7 B8 109.8(8) . . ? B6 B7 B8 60.3(8) . . ? B10 B7 B8 111.8(8) 2_675 . ? B2 B8 B6 112.7(8) . . ? B2 B8 B4 64.0(7) . . ? B6 B8 B4 60.1(7) . . ? B2 B8 B3 61.9(7) . 2_675 ? B6 B8 B3 108.6(10) . 2_675 ? B4 B8 B3 111.4(8) . 2_675 ? B2 B8 B7 111.7(9) . . ? B6 B8 B7 59.7(8) . . ? B4 B8 B7 109.1(9) . . ? B3 B8 B7 60.0(8) 2_675 . ? B6 B9 B5 60.3(8) . . ? B6 B9 B1 108.6(9) . . ? B5 B9 B1 58.5(7) . . ? B6 B9 B4 58.6(7) . . ? B5 B9 B4 107.9(9) . . ? B1 B9 B4 112.5(9) . . ? B6 B9 Sn1 121.0(8) . . ? B5 B9 Sn1 121.9(7) . . ? B1 B9 Sn1 70.0(7) . . ? B4 B9 Sn1 67.8(6) . . ? B7 B10 B5 59.1(7) 2_675 2_675 ? B7 B10 B1 106.9(9) 2_675 2_675 ? B5 B10 B1 58.4(7) 2_675 2_675 ? B7 B10 B3 57.3(8) 2_675 . ? B5 B10 B3 105.3(9) 2_675 . ? B1 B10 B3 110.3(9) 2_675 . ? B7 B10 Sn2 121.4(9) 2_675 . ? B5 B10 Sn2 122.9(6) 2_675 . ? B1 B10 Sn2 70.7(6) 2_675 . ? B3 B10 Sn2 68.8(5) . . ? P2 Pt1 P1 102.37(3) . . ? P2 Pt1 Sn1 126.54(3) . . ? P1 Pt1 Sn1 100.55(2) . . ? P2 Pt1 Sn2 116.52(3) . . ? P1 Pt1 Sn2 98.96(2) . . ? Sn1 Pt1 Sn2 106.529(11) . . ? B9 Sn1 B4 48.7(5) . . ? B9 Sn1 B1 47.0(5) . . ? B4 Sn1 B1 82.7(5) . . ? B9 Sn1 B14 33.5(5) . . ? B4 Sn1 B14 16.7(3) . . ? B1 Sn1 B14 66.6(5) . . ? B9 Sn1 B11 13.1(5) . . ? B4 Sn1 B11 61.3(5) . . ? B1 Sn1 B11 37.2(6) . . ? B14 Sn1 B11 45.5(5) . . ? B9 Sn1 B16 70.5(5) . . ? B4 Sn1 B16 43.5(5) . . ? B1 Sn1 B16 70.7(5) . . ? B14 Sn1 B16 44.7(5) . . ? B11 Sn1 B16 77.1(5) . . ? B9 Sn1 B2 81.4(4) . . ? B4 Sn1 B2 45.8(4) . . ? B1 Sn1 B2 83.8(5) . . ? B14 Sn1 B2 51.9(4) . . ? B11 Sn1 B2 89.4(4) . . ? B16 Sn1 B2 13.5(3) . . ? B9 Sn1 B17 54.0(6) . . ? B4 Sn1 B17 92.9(5) . . ? B1 Sn1 B17 10.6(4) . . ? B14 Sn1 B17 76.7(5) . . ? B11 Sn1 B17 42.6(5) . . ? B16 Sn1 B17 80.1(5) . . ? B2 Sn1 B17 92.8(5) . . ? B9 Sn1 Pt1 138.1(3) . . ? B4 Sn1 Pt1 128.2(4) . . ? B1 Sn1 Pt1 144.8(4) . . ? B14 Sn1 Pt1 141.2(3) . . ? B11 Sn1 Pt1 136.9(3) . . ? B16 Sn1 Pt1 142.1(4) . . ? B2 Sn1 Pt1 128.7(4) . . ? B17 Sn1 Pt1 134.4(4) . . ? B9 Sn1 Sn2 94.8(3) . 2_675 ? B4 Sn1 Sn2 95.6(3) . 2_675 ? B1 Sn1 Sn2 56.2(4) . 2_675 ? B14 Sn1 Sn2 89.9(3) . 2_675 ? B11 Sn1 Sn2 90.2(4) . 2_675 ? B16 Sn1 Sn2 53.8(4) . 2_675 ? B2 Sn1 Sn2 58.3(3) . 2_675 ? B17 Sn1 Sn2 57.3(4) . 2_675 ? Pt1 Sn1 Sn2 124.790(13) . 2_675 ? B20 Sn2 B10 32.5(5) . . ? B20 Sn2 B16 46.8(6) . 2_675 ? B10 Sn2 B16 65.4(5) . 2_675 ? B20 Sn2 B15 47.8(5) . . ? B10 Sn2 B15 16.3(3) . . ? B16 Sn2 B15 80.6(5) 2_675 . ? B20 Sn2 B3 16.3(3) . . ? B10 Sn2 B3 47.1(5) . . ? B16 Sn2 B3 34.2(5) 2_675 . ? B15 Sn2 B3 63.1(5) . . ? B20 Sn2 B1 70.4(5) . 2_675 ? B10 Sn2 B1 45.0(4) . 2_675 ? B16 Sn2 B1 70.8(5) 2_675 2_675 ? B15 Sn2 B1 41.8(5) . 2_675 ? B3 Sn2 B1 78.1(4) . 2_675 ? B20 Sn2 B17 79.1(5) . 2_675 ? B10 Sn2 B17 50.6(5) . 2_675 ? B16 Sn2 B17 81.8(5) 2_675 2_675 ? B15 Sn2 B17 43.4(5) . 2_675 ? B3 Sn2 B17 88.3(5) . 2_675 ? B1 Sn2 B17 11.2(3) 2_675 2_675 ? B20 Sn2 B2 57.0(5) . 2_675 ? B10 Sn2 B2 78.1(5) . 2_675 ? B16 Sn2 B2 12.7(3) 2_675 2_675 ? B15 Sn2 B2 93.3(5) . 2_675 ? B3 Sn2 B2 42.6(4) . 2_675 ? B1 Sn2 B2 80.4(4) 2_675 2_675 ? B17 Sn2 B2 91.1(5) 2_675 2_675 ? B20 Sn2 Pt1 138.4(4) . . ? B10 Sn2 Pt1 133.7(4) . . ? B16 Sn2 Pt1 155.8(4) 2_675 . ? B15 Sn2 Pt1 120.7(4) . . ? B3 Sn2 Pt1 141.8(3) . . ? B1 Sn2 Pt1 132.4(4) 2_675 . ? B17 Sn2 Pt1 121.2(4) 2_675 . ? B2 Sn2 Pt1 144.0(3) 2_675 . ? B20 Sn2 Sn1 94.8(4) . 2_675 ? B10 Sn2 Sn1 89.4(3) . 2_675 ? B16 Sn2 Sn1 56.6(4) 2_675 2_675 ? B15 Sn2 Sn1 93.3(3) . 2_675 ? B3 Sn2 Sn1 88.4(3) . 2_675 ? B1 Sn2 Sn1 53.4(4) 2_675 2_675 ? B17 Sn2 Sn1 57.6(4) 2_675 2_675 ? B2 Sn2 Sn1 55.4(3) 2_675 2_675 ? Pt1 Sn2 Sn1 126.849(12) . 2_675 ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 1.560 _refine_diff_density_min -1.639 _refine_diff_density_rms 0.103 # Attachment '- neucompound6_c60.cif' # Compound 5 #TrackingRef '- neucompound6_c60.cif' #Project name c60 data_Compound6 _database_code_depnum_ccdc_archive 'CCDC 827368' #TrackingRef '- neucompound6_c60.cif' _audit_update_record ; 2011-01-25 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C90 H85 Au2 B10 N3 P6 Sn2' _chemical_formula_weight 2133.84 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' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.8328(10) _cell_length_b 17.4040(12) _cell_length_c 21.9546(17) _cell_angle_alpha 70.017(6) _cell_angle_beta 75.399(6) _cell_angle_gamma 75.306(6) _cell_volume 4383.1(6) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 64340 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 26.8 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.617 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2088 _exptl_absorpt_coefficient_mu 4.056 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.4932 _exptl_absorpt_correction_T_max 0.6071 _exptl_absorpt_process_details ; X-RED 1.31, Data Reduction for STAD4 and IPDS; X-Shape 2.07, Crystal optimization for absorption correction, Stoe & Cie, Darmstadt, 2005. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Stoe IPDS 2T' _diffrn_measurement_method 'OMEGA SCANS' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 64340 _diffrn_reflns_av_R_equivalents 0.0911 _diffrn_reflns_av_sigmaI/netI 0.0739 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 3.08 _diffrn_reflns_theta_max 26.83 _reflns_number_total 18528 _reflns_number_gt 13276 _reflns_threshold_expression >2sigma(I) _computing_data_collection X-Area _computing_cell_refinement X-Area _computing_data_reduction X-Area _computing_structure_solution SHELXS-97 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond Version 3.1e' _computing_publication_material ? _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.Disordered moieties were freely refined and in later refinements fixed to 0.5 occupancies. ; _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^)+(0.0000P)^2^+22.3778P] 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 18528 _refine_ls_number_parameters 1147 _refine_ls_number_restraints 453 _refine_ls_R_factor_all 0.0993 _refine_ls_R_factor_gt 0.0629 _refine_ls_wR_factor_ref 0.0939 _refine_ls_wR_factor_gt 0.0856 _refine_ls_goodness_of_fit_ref 1.109 _refine_ls_restrained_S_all 1.100 _refine_ls_shift/su_max 0.004 _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 C555 C 0.032(3) 0.4584(18) 0.224(2) 0.086(10) Uani 0.50 1 d P A 1 N5 N 0.014(2) 0.5114(17) 0.1778(13) 0.111(9) Uani 0.50 1 d P A 1 C554 C 0.044(5) 0.396(3) 0.285(3) 0.11(2) Uani 0.50 1 d P A 1 H55A H 0.0413 0.3431 0.2813 0.170 Uiso 0.50 1 calc PR A 1 H55B H -0.0136 0.4090 0.3194 0.170 Uiso 0.50 1 calc PR A 1 H55C H 0.1137 0.3928 0.2958 0.170 Uiso 0.50 1 calc PR A 1 C445 C -0.031(3) 0.463(2) 0.260(2) 0.120(18) Uani 0.50 1 d PD B 2 C444 C 0.064(4) 0.395(3) 0.279(3) 0.083(18) Uani 0.50 1 d PD B 2 H44A H 0.0392 0.3543 0.3187 0.124 Uiso 0.50 1 calc PR B 2 H44B H 0.1190 0.4180 0.2855 0.124 Uiso 0.50 1 calc PR B 2 H44C H 0.0932 0.3697 0.2441 0.124 Uiso 0.50 1 calc PR B 2 N4 N -0.103(3) 0.508(2) 0.252(2) 0.20(2) Uani 0.50 1 d P B 2 N1 N 0.2703(12) 0.2581(10) -0.2298(6) 0.146(6) Uani 1 1 d U . . C111 C 0.3122(11) 0.1997(9) -0.2406(7) 0.089(4) Uani 1 1 d U . . C112 C 0.3710(15) 0.1292(9) -0.2590(11) 0.167(8) Uani 1 1 d U . . H11D H 0.3294 0.1146 -0.2827 0.251 Uiso 1 1 calc R . . H11B H 0.3843 0.0839 -0.2202 0.251 Uiso 1 1 calc R . . H11C H 0.4396 0.1409 -0.2866 0.251 Uiso 1 1 calc R . . N2 N -0.064(2) 0.0247(14) 0.4669(12) 0.119(6) Uani 0.50 1 d PDU C -1 C222 C -0.043(2) 0.0200(18) 0.5130(12) 0.115(7) Uani 0.50 1 d PDU C -1 C223 C -0.025(3) 0.057(2) 0.5601(12) 0.139(9) Uani 0.50 1 d PDU C -1 H22A H 0.0296 0.0914 0.5386 0.208 Uiso 0.50 1 calc PR C -1 H22B H -0.0008 0.0138 0.5972 0.208 Uiso 0.50 1 calc PR C -1 H22C H -0.0923 0.0907 0.5748 0.208 Uiso 0.50 1 calc PR C -1 C7 C 0.1224(6) 0.2617(7) 0.4776(5) 0.053(2) Uani 1 1 d U . . C8 C 0.0857(7) 0.2237(8) 0.4438(5) 0.074(3) Uani 1 1 d U E . H100 H 0.1357 0.1889 0.4216 0.088 Uiso 1 1 calc R . . C9 C -0.0251(8) 0.2364(9) 0.4424(6) 0.090(4) Uani 1 1 d U . . H101 H -0.0486 0.2085 0.4205 0.108 Uiso 1 1 calc R E . C10 C -0.0985(8) 0.2885(9) 0.4722(7) 0.094(4) Uani 1 1 d U E . H102 H -0.1699 0.3051 0.4642 0.113 Uiso 1 1 calc R D 1 C12 C 0.0441(10) 0.3009(10) 0.5198(10) 0.061(4) Uani 0.718(19) 1 d PU E 1 H104 H 0.0655 0.3161 0.5508 0.073 Uiso 0.718(19) 1 calc PR E 1 C11 C -0.0666(11) 0.3173(12) 0.5152(10) 0.076(5) Uani 0.718(19) 1 d PU E 1 H103 H -0.1185 0.3473 0.5407 0.091 Uiso 0.718(19) 1 calc PR E 1 C120 C 0.056(3) 0.343(3) 0.474(2) 0.066(6) Uani 0.282(19) 1 d PU E 2 H120 H 0.0864 0.3848 0.4768 0.079 Uiso 0.282(19) 1 calc PR E 2 C110 C -0.058(3) 0.362(4) 0.465(3) 0.088(8) Uani 0.282(19) 1 d PU E 2 H110 H -0.1001 0.4153 0.4549 0.105 Uiso 0.282(19) 1 calc PR E 2 N3 N 0.065(3) 0.1822(15) 0.6920(12) 0.119(6) Uani 0.50 1 d PU F 2 C334 C -0.073(3) 0.139(2) 0.6466(14) 0.139(9) Uani 0.50 1 d PU F 2 H33A H -0.1080 0.1880 0.6175 0.208 Uiso 0.50 1 calc PR F 2 H33B H -0.1278 0.1143 0.6820 0.208 Uiso 0.50 1 calc PR F 2 H33C H -0.0356 0.0995 0.6227 0.208 Uiso 0.50 1 calc PR F 2 C333 C 0.009(3) 0.161(2) 0.6749(15) 0.115(7) Uani 0.50 1 d PU F 2 P3 P 0.55413(15) 0.30477(14) 0.36898(10) 0.0344(5) Uani 1 1 d . E . P2 P 0.31885(16) 0.42061(14) 0.37899(10) 0.0348(5) Uani 1 1 d . E . P4 P 0.74308(15) 0.11735(13) 0.03811(11) 0.0335(4) Uani 1 1 d . K . P6 P 0.52467(16) 0.30045(13) -0.05331(11) 0.0361(5) Uani 1 1 d . K . P5 P 0.72299(16) 0.31434(13) 0.00578(12) 0.0375(5) Uani 1 1 d . K . P1 P 0.26938(16) 0.24297(15) 0.47586(12) 0.0408(5) Uani 1 1 d . E . B3 B 0.4339(8) 0.0776(6) 0.2625(5) 0.043(2) Uani 1 1 d . . . H3 H 0.5132 0.0483 0.2783 0.052 Uiso 1 1 calc R . . B11 B 0.2912(7) 0.1520(6) 0.1554(5) 0.040(2) Uani 1 1 d . . . H11 H 0.2841 0.1713 0.1032 0.048 Uiso 1 1 calc R . . B5 B 0.1958(7) 0.1712(6) 0.2848(5) 0.040(2) Uani 1 1 d . . . H5 H 0.1281 0.2028 0.3149 0.048 Uiso 1 1 calc R . . B6 B 0.2463(7) 0.2299(6) 0.2002(5) 0.033(2) Uani 1 1 d . . . H6 H 0.2091 0.2947 0.1776 0.039 Uiso 1 1 calc R . . B12 B 0.2607(7) 0.0572(6) 0.2090(5) 0.044(2) Uani 1 1 d . . . H12 H 0.2354 0.0159 0.1892 0.053 Uiso 1 1 calc R . . B7 B 0.3987(7) 0.0644(6) 0.1924(5) 0.038(2) Uani 1 1 d . . . H7 H 0.4606 0.0274 0.1636 0.046 Uiso 1 1 calc R . . B9 B 0.2022(8) 0.0691(7) 0.2883(5) 0.046(2) Uani 1 1 d . . . H9 H 0.1376 0.0358 0.3219 0.055 Uiso 1 1 calc R . . B10 B 0.1738(7) 0.1500(6) 0.2176(5) 0.042(2) Uani 1 1 d . . . H10 H 0.0916 0.1678 0.2049 0.050 Uiso 1 1 calc R . . B8 B 0.3386(9) 0.0157(6) 0.2729(5) 0.047(2) Uani 1 1 d . . . H8 H 0.3611 -0.0518 0.2953 0.057 Uiso 1 1 calc R . . B4 B 0.3045(8) 0.0832(6) 0.3214(6) 0.048(3) Uani 1 1 d . . . H4 H 0.3060 0.0587 0.3745 0.057 Uiso 1 1 calc R . . C31 C 0.5908(6) 0.2766(5) 0.4507(4) 0.0382(19) Uani 1 1 d . . . C26 C 0.5432(6) 0.4179(5) 0.3390(4) 0.0369(19) Uani 1 1 d . E . C27 C 0.6361(7) 0.4550(6) 0.3098(4) 0.046(2) Uani 1 1 d . . . H27 H 0.7050 0.4215 0.3054 0.055 Uiso 1 1 calc R . . C37 C 0.6746(6) 0.2630(6) 0.3195(4) 0.042(2) Uani 1 1 d . . . C49 C 0.7392(6) 0.0215(5) 0.0235(4) 0.0336(17) Uani 1 1 d . . . C13 C 0.2808(6) 0.3214(5) 0.5113(4) 0.0358(18) Uani 1 1 d . . . C14 C 0.3001(6) 0.3986(5) 0.4687(4) 0.0339(18) Uani 1 1 d . E . C36 C 0.5741(6) 0.3342(6) 0.4840(4) 0.042(2) Uani 1 1 d . . . H36 H 0.5518 0.3903 0.4631 0.051 Uiso 1 1 calc R . . C42 C 0.6599(6) 0.2532(6) 0.2610(4) 0.047(2) Uani 1 1 d . . . H42 H 0.5905 0.2681 0.2501 0.056 Uiso 1 1 calc R . . C55 C 0.8325(6) 0.1729(5) -0.0338(4) 0.0365(18) Uani 1 1 d . . . C79 C 0.3787(6) 0.3338(5) -0.0543(4) 0.0388(19) Uani 1 1 d . . . C17 C 0.2821(7) 0.3664(6) 0.6039(4) 0.050(2) Uani 1 1 d . . . H17 H 0.2785 0.3546 0.6489 0.060 Uiso 1 1 calc R E . C15 C 0.3096(6) 0.4607(5) 0.4943(4) 0.0382(18) Uani 1 1 d . . . H15 H 0.3224 0.5126 0.4662 0.046 Uiso 1 1 calc R E . C56 C 0.8310(6) 0.2561(5) -0.0423(4) 0.0368(19) Uani 1 1 d . K . C61 C 0.7897(7) 0.3540(6) 0.0488(5) 0.048(2) Uani 1 1 d . . . C43 C 0.8280(7) 0.0817(6) 0.1007(4) 0.045(2) Uani 1 1 d U . . C16 C 0.2997(7) 0.4432(6) 0.5615(4) 0.048(2) Uani 1 1 d . E . H16 H 0.3050 0.4839 0.5785 0.057 Uiso 1 1 calc R . . C58 C 0.9846(7) 0.2562(7) -0.1335(5) 0.059(3) Uani 1 1 d . K . H58 H 1.0377 0.2829 -0.1653 0.070 Uiso 1 1 calc R . . C19 C 0.2021(6) 0.5013(6) 0.3568(4) 0.045(2) Uani 1 1 d U . . C25 C 0.4385(6) 0.4701(5) 0.3459(4) 0.0367(18) Uani 1 1 d . . . C18 C 0.2698(6) 0.3073(6) 0.5785(4) 0.042(2) Uani 1 1 d . E . H18 H 0.2538 0.2566 0.6073 0.051 Uiso 1 1 calc R . . C68 C 0.5798(6) 0.3967(5) -0.0831(4) 0.0394(19) Uani 1 1 d . . . C74 C 0.6730(7) 0.2770(5) -0.1665(5) 0.050(2) Uani 1 1 d . . . H74 H 0.7039 0.3189 -0.1647 0.060 Uiso 1 1 calc R . . C84 C 0.3117(6) 0.3546(6) 0.0004(5) 0.050(2) Uani 1 1 d . . . H84 H 0.3424 0.3522 0.0353 0.060 Uiso 1 1 calc R . . C35 C 0.5903(7) 0.3088(7) 0.5487(4) 0.051(2) Uani 1 1 d . . . H35 H 0.5764 0.3475 0.5716 0.061 Uiso 1 1 calc R . . C67 C 0.6670(6) 0.4033(5) -0.0582(4) 0.040(2) Uani 1 1 d . . . C70 C 0.5793(7) 0.5368(5) -0.1568(5) 0.051(2) Uani 1 1 d . . . H70 H 0.5495 0.5814 -0.1893 0.061 Uiso 1 1 calc R . . C1 C 0.2983(7) 0.1416(6) 0.5354(5) 0.052(2) Uani 1 1 d U . . C30 C 0.4327(8) 0.5571(6) 0.3232(4) 0.048(2) Uani 1 1 d . J . H30 H 0.3649 0.5921 0.3276 0.058 Uiso 1 1 calc R . . C69 C 0.5383(7) 0.4634(5) -0.1331(5) 0.047(2) Uani 1 1 d . . . H69 H 0.4823 0.4587 -0.1508 0.056 Uiso 1 1 calc R . . C82 C 0.1540(7) 0.3822(6) -0.0474(6) 0.062(3) Uani 1 1 d . . . H82 H 0.0785 0.3980 -0.0447 0.074 Uiso 1 1 calc R . . C59 C 0.9793(7) 0.1752(6) -0.1270(5) 0.058(3) Uani 1 1 d . . . H59 H 1.0260 0.1488 -0.1567 0.070 Uiso 1 1 calc R K . C73 C 0.5814(6) 0.2555(5) -0.1212(4) 0.0397(19) Uani 1 1 d . . . C44 C 0.9394(7) 0.0868(5) 0.0859(5) 0.047(2) Uani 1 1 d U K . H44 H 0.9710 0.1125 0.0430 0.057 Uiso 1 1 calc R . . C57 C 0.9100(6) 0.2961(6) -0.0922(5) 0.053(2) Uani 1 1 d . . . H57 H 0.9115 0.3511 -0.0972 0.064 Uiso 1 1 calc R K . C32 C 0.6305(7) 0.1930(6) 0.4807(5) 0.053(2) Uani 1 1 d . . . H32 H 0.6449 0.1543 0.4577 0.064 Uiso 1 1 calc R . . C72 C 0.7073(7) 0.4782(5) -0.0824(5) 0.051(2) Uani 1 1 d . . . H72 H 0.7629 0.4840 -0.0650 0.061 Uiso 1 1 calc R . . C80 C 0.3315(7) 0.3383(5) -0.1063(5) 0.045(2) Uani 1 1 d . . . H80 H 0.3754 0.3251 -0.1434 0.054 Uiso 1 1 calc R . . C75 C 0.7198(8) 0.2379(6) -0.2142(5) 0.058(3) Uani 1 1 d . . . H75 H 0.7820 0.2536 -0.2440 0.069 Uiso 1 1 calc R . . C38 C 0.7793(7) 0.2429(6) 0.3321(5) 0.052(2) Uani 1 1 d . . . H38 H 0.7915 0.2507 0.3694 0.062 Uiso 1 1 calc R . . C60 C 0.9057(6) 0.1330(6) -0.0771(4) 0.049(2) Uani 1 1 d . K . H60 H 0.9052 0.0780 -0.0724 0.059 Uiso 1 1 calc R . . C78 C 0.5366(7) 0.1924(6) -0.1249(5) 0.052(2) Uani 1 1 d . . . H78 H 0.4745 0.1770 -0.0949 0.062 Uiso 1 1 calc R . . C41 C 0.7486(7) 0.2213(7) 0.2198(5) 0.061(3) Uani 1 1 d . . . H41 H 0.7385 0.2140 0.1818 0.073 Uiso 1 1 calc R . . C62 C 0.7268(9) 0.4087(6) 0.0829(6) 0.065(3) Uani 1 1 d . . . H62 H 0.6546 0.4303 0.0771 0.078 Uiso 1 1 calc R . . C81 C 0.2188(8) 0.3624(6) -0.1027(6) 0.060(3) Uani 1 1 d . . . H81 H 0.1870 0.3652 -0.1373 0.072 Uiso 1 1 calc R . . C21 C 0.1095(8) 0.5994(7) 0.2713(5) 0.067(3) Uani 1 1 d U . . H21 H 0.1114 0.6297 0.2271 0.081 Uiso 1 1 calc R J . C83 C 0.2004(7) 0.3787(6) 0.0035(5) 0.059(3) Uani 1 1 d . . . H83 H 0.1563 0.3927 0.0403 0.071 Uiso 1 1 calc R . . C33 C 0.6483(8) 0.1680(7) 0.5446(5) 0.062(3) Uani 1 1 d . . . H33 H 0.6745 0.1123 0.5647 0.074 Uiso 1 1 calc R . . C28 C 0.6268(8) 0.5409(6) 0.2873(4) 0.051(2) Uani 1 1 d . J . H28 H 0.6892 0.5642 0.2673 0.061 Uiso 1 1 calc R . . C63 C 0.7660(11) 0.4320(7) 0.1243(7) 0.084(4) Uani 1 1 d . . . H63 H 0.7216 0.4690 0.1464 0.101 Uiso 1 1 calc R . . C29 C 0.5268(8) 0.5912(7) 0.2943(5) 0.055(2) Uani 1 1 d . . . H29 H 0.5216 0.6487 0.2798 0.066 Uiso 1 1 calc R J . C48 C 0.7818(9) 0.0459(7) 0.1643(5) 0.069(3) Uani 1 1 d U K . H48 H 0.7073 0.0447 0.1747 0.083 Uiso 1 1 calc R . . C66 C 0.8972(7) 0.3203(6) 0.0590(5) 0.057(3) Uani 1 1 d . . . H66 H 0.9414 0.2829 0.0372 0.069 Uiso 1 1 calc R . . C65 C 0.9378(9) 0.3432(8) 0.1022(6) 0.076(4) Uani 1 1 d . . . H65 H 1.0087 0.3205 0.1101 0.091 Uiso 1 1 calc R . . C47 C 0.8446(11) 0.0111(10) 0.2143(6) 0.099(4) Uani 1 1 d U . . H47 H 0.8138 -0.0149 0.2574 0.119 Uiso 1 1 calc R K . C22 C 0.0162(8) 0.6106(7) 0.3162(6) 0.072(3) Uani 1 1 d U J . H22 H -0.0431 0.6519 0.3035 0.086 Uiso 1 1 calc R G 1 C3 C 0.2619(11) 0.0093(9) 0.6029(7) 0.114(5) Uani 1 1 d DU . . H3A H 0.2108 -0.0257 0.6215 0.137 Uiso 1 1 calc R E . C64 C 0.8711(12) 0.4004(8) 0.1330(7) 0.090(4) Uani 1 1 d . . . H64 H 0.8990 0.4175 0.1604 0.108 Uiso 1 1 calc R . . C52 C 0.7221(8) -0.1239(6) 0.0046(5) 0.053(2) Uani 1 1 d U . . H52 H 0.7110 -0.1722 -0.0002 0.064 Uiso 1 1 calc R H 1 C71 C 0.6642(7) 0.5439(6) -0.1323(5) 0.058(3) Uani 1 1 d . . . H71 H 0.6928 0.5926 -0.1492 0.070 Uiso 1 1 calc R . . C34 C 0.6273(8) 0.2256(8) 0.5788(5) 0.066(3) Uani 1 1 d . . . H34 H 0.6381 0.2083 0.6222 0.079 Uiso 1 1 calc R . . C77 C 0.5840(9) 0.1526(6) -0.1728(5) 0.060(3) Uani 1 1 d . . . H77 H 0.5538 0.1101 -0.1743 0.072 Uiso 1 1 calc R . . C45 C 1.0023(8) 0.0539(7) 0.1345(6) 0.064(3) Uani 1 1 d U . . H45 H 1.0762 0.0572 0.1244 0.076 Uiso 1 1 calc R K . C39 C 0.8655(7) 0.2120(6) 0.2913(5) 0.058(3) Uani 1 1 d . . . H39 H 0.9351 0.1983 0.3017 0.070 Uiso 1 1 calc R . . C76 C 0.6756(9) 0.1753(6) -0.2184(5) 0.061(3) Uani 1 1 d . . . H76 H 0.7067 0.1493 -0.2511 0.074 Uiso 1 1 calc R . . C40 C 0.8520(7) 0.2005(7) 0.2353(5) 0.068(3) Uani 1 1 d . . . H40 H 0.9118 0.1789 0.2080 0.081 Uiso 1 1 calc R . . C4 C 0.3618(11) -0.0192(8) 0.6148(6) 0.087(3) Uani 1 1 d DU E . H4A H 0.3901 -0.0757 0.6293 0.104 Uiso 1 1 calc R I 1 C46 C 0.9558(10) 0.0171(9) 0.1967(6) 0.085(4) Uani 1 1 d U K . H46 H 0.9990 -0.0051 0.2291 0.103 Uiso 1 1 calc R . . C2 C 0.2288(10) 0.0897(9) 0.5635(7) 0.112(5) Uani 1 1 d U E . H2 H 0.1567 0.1070 0.5570 0.134 Uiso 1 1 calc R . . C6 C 0.3910(16) 0.1206(13) 0.5654(11) 0.060(5) Uani 0.50 1 d PU E 1 H6A H 0.4317 0.1609 0.5591 0.072 Uiso 0.50 1 calc PR E 1 C5 C 0.4210(18) 0.0406(14) 0.6041(11) 0.068(5) Uani 0.50 1 d PU E 1 H5A H 0.4827 0.0270 0.6233 0.082 Uiso 0.50 1 calc PR E 1 C600 C 0.4079(19) 0.0957(15) 0.5163(15) 0.088(7) Uani 0.50 1 d PU E 2 H600 H 0.4559 0.1196 0.4790 0.106 Uiso 0.50 1 calc PR E 2 C501 C 0.4376(9) 0.0138(8) 0.5568(6) 0.112(9) Uani 0.50 1 d PU E 2 H501 H 0.5054 -0.0182 0.5460 0.135 Uiso 0.50 1 calc PR E 2 C24 C 0.1036(9) 0.5050(8) 0.4040(6) 0.053(3) Uani 0.788(17) 1 d PRU J 1 H24 H 0.1025 0.4730 0.4478 0.063 Uiso 0.788(17) 1 d PR J 1 C23 C 0.0103(10) 0.5585(10) 0.3827(6) 0.058(4) Uani 0.788(17) 1 d PU J 1 H23 H -0.0562 0.5603 0.4119 0.070 Uiso 0.788(17) 1 calc PR J 1 C230 C 0.052(4) 0.615(3) 0.366(3) 0.060(8) Uani 0.212(17) 1 d PU J 2 H230 H 0.0219 0.6583 0.3849 0.072 Uiso 0.212(17) 1 calc PR J 2 C240 C 0.133(4) 0.556(3) 0.387(3) 0.056(8) Uani 0.212(17) 1 d PU J 2 H240 H 0.1445 0.5513 0.4284 0.067 Uiso 0.212(17) 1 calc PR J 2 C540 C 0.794(3) -0.056(3) 0.0602(12) 0.042(6) Uani 0.50 1 d PU K 1 H540 H 0.8365 -0.0583 0.0897 0.050 Uiso 0.50 1 calc PR K 1 C530 C 0.782(3) -0.131(3) 0.0504(16) 0.048(6) Uani 0.50 1 d PU K 1 H530 H 0.8148 -0.1825 0.0746 0.057 Uiso 0.50 1 calc PR K 1 C500 C 0.682(4) 0.028(3) -0.023(2) 0.064(9) Uani 0.50 1 d PU K 1 H500 H 0.6484 0.0798 -0.0470 0.077 Uiso 0.50 1 calc PR K 1 C510 C 0.676(3) -0.045(2) -0.0360(14) 0.060(7) Uani 0.50 1 d PU K 1 H510 H 0.6421 -0.0417 -0.0699 0.072 Uiso 0.50 1 calc PR K 1 C53 C 0.801(3) -0.120(3) 0.0306(16) 0.051(6) Uani 0.50 1 d PU K 2 H53 H 0.8533 -0.1670 0.0441 0.061 Uiso 0.50 1 calc PR K 2 C50 C 0.654(4) 0.016(2) -0.002(2) 0.062(9) Uani 0.50 1 d PU K 2 H50 H 0.6010 0.0626 -0.0132 0.074 Uiso 0.50 1 calc PR K 2 C54 C 0.809(3) -0.048(3) 0.0380(14) 0.048(7) Uani 0.50 1 d PU K 2 H54 H 0.8684 -0.0479 0.0548 0.057 Uiso 0.50 1 calc PR K 2 C51 C 0.645(3) -0.057(2) -0.0108(12) 0.059(8) Uani 0.50 1 d PU K 2 H51 H 0.5862 -0.0585 -0.0274 0.071 Uiso 0.50 1 calc PR K 2 C20 C 0.2015(7) 0.5433(6) 0.2911(5) 0.057(2) Uani 1 1 d U J . H20 H 0.2633 0.5339 0.2598 0.068 Uiso 1 1 calc R . . Au1 Au 0.37960(2) 0.28069(2) 0.367697(17) 0.03552(8) Uani 1 1 d . . . Au2 Au 0.58716(2) 0.22555(2) 0.048868(17) 0.03654(8) Uani 1 1 d . . . Sn1 Sn 0.35675(4) 0.21404(4) 0.28350(3) 0.03504(13) Uani 1 1 d . E . Sn2 Sn 0.44787(4) 0.19543(4) 0.15928(3) 0.03657(14) Uani 1 1 d . E . 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 C555 0.10(2) 0.054(17) 0.14(3) -0.05(2) -0.09(2) 0.015(16) N5 0.12(2) 0.105(19) 0.13(2) 0.010(17) -0.086(19) -0.047(16) C554 0.13(4) 0.05(3) 0.10(4) 0.01(2) 0.00(3) 0.01(2) C445 0.10(3) 0.10(3) 0.21(5) -0.13(3) -0.08(3) 0.05(2) C444 0.08(2) 0.08(3) 0.13(4) -0.06(3) -0.05(2) 0.012(19) N4 0.16(3) 0.14(3) 0.39(6) -0.15(4) -0.18(4) 0.05(3) N1 0.187(13) 0.128(11) 0.058(7) -0.020(8) 0.001(8) 0.050(10) C111 0.078(9) 0.072(9) 0.093(10) 0.000(8) -0.010(7) -0.009(6) C112 0.201(18) 0.066(10) 0.28(2) -0.072(12) -0.149(17) 0.023(9) N2 0.185(18) 0.067(11) 0.084(11) -0.011(9) 0.011(12) -0.037(11) C222 0.167(19) 0.082(14) 0.067(11) -0.009(10) 0.030(12) -0.045(13) C223 0.18(2) 0.137(19) 0.083(13) -0.011(12) 0.041(13) -0.106(17) C7 0.028(4) 0.077(7) 0.062(6) -0.032(5) -0.008(4) -0.006(4) C8 0.036(4) 0.138(10) 0.063(7) -0.055(7) 0.000(4) -0.018(5) C9 0.042(5) 0.175(12) 0.078(8) -0.067(8) -0.008(5) -0.025(6) C10 0.032(5) 0.140(11) 0.120(10) -0.055(8) -0.017(6) -0.009(6) C12 0.032(6) 0.071(10) 0.087(12) -0.042(9) -0.003(6) -0.004(6) C11 0.033(5) 0.092(12) 0.105(12) -0.043(9) 0.000(7) -0.008(7) C120 0.025(10) 0.093(13) 0.077(17) -0.029(14) -0.015(13) 0.003(9) C110 0.030(11) 0.123(15) 0.11(2) -0.031(16) -0.024(16) 0.000(9) N3 0.185(18) 0.067(11) 0.084(11) -0.011(9) 0.011(12) -0.037(11) C334 0.18(2) 0.137(19) 0.083(13) -0.011(12) 0.041(13) -0.106(17) C333 0.167(19) 0.082(14) 0.067(11) -0.009(10) 0.030(12) -0.045(13) P3 0.0265(9) 0.0437(13) 0.0388(12) -0.0188(10) -0.0096(8) -0.0037(8) P2 0.0319(10) 0.0399(12) 0.0374(12) -0.0208(10) -0.0088(9) 0.0005(9) P4 0.0316(10) 0.0292(11) 0.0405(12) -0.0154(10) -0.0066(9) 0.0001(8) P6 0.0307(10) 0.0275(11) 0.0534(14) -0.0150(10) -0.0113(9) -0.0035(8) P5 0.0287(10) 0.0293(11) 0.0575(14) -0.0164(11) -0.0102(9) -0.0036(8) P1 0.0254(10) 0.0486(14) 0.0535(14) -0.0216(12) -0.0090(9) -0.0051(9) B3 0.050(6) 0.034(5) 0.053(6) -0.025(5) -0.021(5) 0.006(4) B11 0.032(4) 0.038(6) 0.059(7) -0.028(5) -0.016(4) 0.003(4) B5 0.038(5) 0.042(6) 0.045(6) -0.021(5) -0.003(4) -0.009(4) B6 0.030(4) 0.031(5) 0.043(5) -0.018(4) -0.012(4) -0.002(4) B12 0.036(5) 0.044(6) 0.065(7) -0.029(6) -0.012(5) -0.008(4) B7 0.033(4) 0.038(5) 0.056(6) -0.032(5) -0.010(4) 0.002(4) B9 0.049(6) 0.045(6) 0.050(6) -0.013(5) -0.010(5) -0.019(5) B10 0.029(4) 0.052(6) 0.054(6) -0.026(5) -0.015(4) -0.003(4) B8 0.060(6) 0.027(5) 0.050(6) -0.006(5) -0.017(5) -0.002(5) B4 0.060(6) 0.033(6) 0.054(7) -0.010(5) -0.032(5) 0.001(5) C31 0.044(4) 0.050(5) 0.020(4) -0.005(4) -0.009(3) -0.012(4) C26 0.045(4) 0.045(5) 0.023(4) -0.012(4) -0.014(3) -0.002(4) C27 0.049(5) 0.049(6) 0.047(5) -0.019(5) -0.008(4) -0.016(4) C37 0.039(4) 0.056(6) 0.028(4) -0.007(4) -0.014(3) -0.002(4) C49 0.039(4) 0.030(4) 0.034(4) -0.011(4) -0.010(3) -0.005(3) C13 0.024(4) 0.053(5) 0.036(4) -0.024(4) -0.005(3) -0.003(3) C14 0.028(4) 0.041(5) 0.033(4) -0.014(4) -0.010(3) 0.000(3) C36 0.040(4) 0.059(6) 0.036(5) -0.021(4) -0.011(4) -0.010(4) C42 0.020(4) 0.075(7) 0.050(5) -0.032(5) -0.003(3) -0.002(4) C55 0.027(4) 0.036(5) 0.043(5) -0.012(4) -0.010(3) 0.002(3) C79 0.036(4) 0.028(4) 0.053(5) -0.011(4) -0.013(4) -0.007(3) C17 0.058(5) 0.066(7) 0.026(4) -0.017(5) -0.011(4) -0.006(5) C15 0.048(5) 0.030(4) 0.038(5) -0.017(4) -0.007(4) -0.003(4) C56 0.024(4) 0.038(5) 0.047(5) -0.012(4) -0.007(3) -0.006(3) C61 0.048(5) 0.040(5) 0.066(6) -0.019(5) -0.016(5) -0.016(4) C43 0.054(4) 0.049(5) 0.041(4) -0.026(4) -0.020(4) 0.004(4) C16 0.059(5) 0.053(6) 0.040(5) -0.025(5) -0.015(4) -0.004(4) C58 0.039(5) 0.061(7) 0.048(6) 0.006(5) -0.002(4) 0.002(4) C19 0.041(4) 0.051(5) 0.052(5) -0.030(4) -0.020(4) 0.010(4) C25 0.044(4) 0.045(5) 0.029(4) -0.018(4) -0.012(3) -0.006(4) C18 0.041(4) 0.055(6) 0.035(5) -0.021(4) 0.002(4) -0.013(4) C68 0.032(4) 0.032(5) 0.059(6) -0.016(4) -0.014(4) -0.005(3) C74 0.055(5) 0.035(5) 0.065(6) -0.021(5) -0.013(5) -0.005(4) C84 0.030(4) 0.051(6) 0.073(7) -0.025(5) -0.011(4) -0.004(4) C35 0.044(5) 0.078(8) 0.046(5) -0.026(5) -0.010(4) -0.024(5) C67 0.029(4) 0.028(4) 0.064(6) -0.022(4) -0.007(4) 0.001(3) C70 0.049(5) 0.029(5) 0.071(7) -0.008(5) -0.017(5) -0.002(4) C1 0.049(5) 0.051(5) 0.068(6) -0.019(5) -0.026(4) -0.013(4) C30 0.063(6) 0.045(6) 0.047(5) -0.021(5) -0.019(4) -0.008(4) C69 0.038(4) 0.035(5) 0.064(6) -0.010(5) -0.011(4) -0.007(4) C82 0.035(5) 0.057(7) 0.094(9) -0.017(6) -0.019(5) -0.009(4) C59 0.043(5) 0.054(7) 0.052(6) -0.009(5) 0.001(4) 0.019(4) C73 0.035(4) 0.030(5) 0.056(5) -0.015(4) -0.014(4) -0.001(3) C44 0.041(4) 0.043(5) 0.064(5) -0.024(4) -0.023(4) 0.009(4) C57 0.033(4) 0.045(6) 0.072(7) -0.006(5) -0.015(4) -0.001(4) C32 0.059(6) 0.054(6) 0.054(6) -0.020(5) -0.018(5) -0.010(5) C72 0.043(5) 0.032(5) 0.082(7) -0.020(5) -0.015(5) -0.010(4) C80 0.039(4) 0.041(5) 0.057(6) -0.010(5) -0.019(4) -0.005(4) C75 0.061(6) 0.049(6) 0.059(6) -0.017(5) 0.000(5) -0.013(5) C38 0.039(5) 0.067(7) 0.055(6) -0.025(5) -0.016(4) -0.001(4) C60 0.041(5) 0.042(5) 0.051(6) -0.019(5) 0.001(4) 0.012(4) C78 0.055(5) 0.040(5) 0.063(6) -0.019(5) -0.007(5) -0.015(4) C41 0.049(5) 0.102(9) 0.042(6) -0.043(6) 0.000(4) -0.010(5) C62 0.071(7) 0.042(6) 0.095(9) -0.028(6) -0.030(6) -0.008(5) C81 0.052(6) 0.056(6) 0.080(8) -0.011(6) -0.027(5) -0.019(5) C21 0.060(6) 0.067(7) 0.061(6) 0.001(5) -0.024(4) -0.002(5) C83 0.033(4) 0.061(7) 0.078(7) -0.025(6) -0.010(5) 0.004(4) C33 0.080(7) 0.054(7) 0.051(6) 0.005(5) -0.029(5) -0.025(5) C28 0.060(6) 0.064(7) 0.041(5) -0.017(5) -0.011(4) -0.028(5) C63 0.113(10) 0.060(8) 0.109(10) -0.046(7) -0.049(8) -0.010(7) C29 0.075(7) 0.055(6) 0.047(6) -0.016(5) -0.016(5) -0.025(5) C48 0.062(6) 0.100(9) 0.050(5) -0.024(6) -0.022(4) -0.007(6) C66 0.046(5) 0.051(6) 0.079(7) -0.006(5) -0.020(5) -0.026(4) C65 0.063(7) 0.075(8) 0.101(10) -0.008(7) -0.039(7) -0.033(6) C47 0.095(7) 0.153(13) 0.046(6) -0.014(7) -0.028(5) -0.024(8) C22 0.053(5) 0.083(8) 0.080(6) -0.035(6) -0.036(5) 0.026(5) C3 0.107(8) 0.096(9) 0.109(11) 0.035(8) -0.028(8) -0.048(8) C64 0.121(11) 0.066(9) 0.111(11) -0.025(8) -0.048(9) -0.041(8) C52 0.080(6) 0.038(5) 0.051(6) -0.018(4) -0.018(5) -0.013(4) C71 0.055(6) 0.033(5) 0.087(8) -0.021(5) -0.004(5) -0.013(4) C34 0.069(7) 0.095(9) 0.037(6) -0.003(6) -0.015(5) -0.036(6) C77 0.094(8) 0.035(5) 0.058(7) -0.016(5) -0.021(6) -0.015(5) C45 0.057(5) 0.074(7) 0.073(6) -0.035(6) -0.033(4) 0.003(5) C39 0.029(4) 0.075(7) 0.067(7) -0.019(6) -0.014(4) -0.001(4) C76 0.094(8) 0.048(6) 0.043(6) -0.024(5) -0.010(5) -0.002(5) C40 0.037(5) 0.093(9) 0.073(8) -0.041(7) -0.001(5) 0.003(5) C4 0.121(9) 0.052(7) 0.085(8) 0.000(6) -0.046(7) -0.015(6) C46 0.083(6) 0.119(11) 0.064(6) -0.029(7) -0.047(6) 0.000(7) C2 0.065(7) 0.104(10) 0.134(12) 0.029(8) -0.036(7) -0.034(6) C6 0.055(9) 0.055(9) 0.061(12) 0.005(9) -0.026(8) -0.009(8) C5 0.068(10) 0.052(10) 0.069(13) -0.003(9) -0.024(10) 0.007(8) C600 0.064(9) 0.064(12) 0.108(16) 0.010(10) -0.015(11) -0.010(8) C501 0.093(10) 0.068(13) 0.134(17) 0.018(13) -0.032(12) 0.002(10) C24 0.051(6) 0.056(8) 0.047(6) -0.026(6) -0.016(4) 0.019(6) C23 0.041(6) 0.080(10) 0.059(6) -0.039(6) -0.020(5) 0.017(6) C230 0.056(17) 0.048(18) 0.082(14) -0.031(15) -0.031(12) 0.017(12) C240 0.052(16) 0.050(16) 0.068(12) -0.030(13) -0.025(10) 0.017(12) C540 0.078(17) 0.032(10) 0.019(12) -0.007(11) -0.028(13) 0.000(10) C530 0.071(15) 0.024(10) 0.047(16) 0.005(11) -0.025(12) -0.014(10) C500 0.10(2) 0.036(10) 0.07(2) -0.013(14) -0.050(18) -0.005(15) C510 0.102(18) 0.041(10) 0.053(17) -0.017(11) -0.043(13) -0.008(12) C53 0.057(12) 0.037(13) 0.055(17) -0.013(13) -0.007(11) -0.006(10) C50 0.09(2) 0.027(10) 0.08(2) 0.008(13) -0.060(18) -0.013(10) C54 0.046(11) 0.045(14) 0.056(19) -0.023(16) -0.008(14) -0.005(9) C51 0.10(2) 0.040(11) 0.042(17) 0.009(13) -0.045(16) -0.023(10) C20 0.044(5) 0.050(6) 0.059(5) 0.000(5) -0.009(4) 0.001(4) Au1 0.02724(15) 0.0450(2) 0.0441(2) -0.02630(17) -0.01013(13) -0.00182(13) Au2 0.02792(15) 0.03275(18) 0.0496(2) -0.01762(16) -0.00290(14) -0.00330(13) Sn1 0.0298(3) 0.0398(3) 0.0455(3) -0.0239(3) -0.0140(2) -0.0010(2) Sn2 0.0280(3) 0.0391(3) 0.0488(4) -0.0249(3) -0.0021(2) -0.0053(2) _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 C555 N5 1.15(4) . ? C555 C554 1.42(6) . ? C445 N4 1.06(4) . ? C445 C444 1.49(2) . ? N1 C111 1.097(17) . ? C111 C112 1.40(2) . ? N2 C222 1.083(13) . ? C222 C223 1.483(13) . ? C7 C8 1.370(13) . ? C7 C12 1.396(16) . ? C7 C120 1.45(4) . ? C7 P1 1.824(8) . ? C8 C9 1.388(12) . ? C9 C10 1.342(16) . ? C10 C11 1.39(2) . ? C10 C110 1.44(5) . ? C12 C11 1.399(18) . ? C120 C110 1.47(4) . ? N3 C333 1.08(4) . ? C334 C333 1.53(4) . ? P3 C37 1.795(8) . ? P3 C26 1.830(9) . ? P3 C31 1.841(8) . ? P3 Au1 2.3893(18) . ? P2 C19 1.813(8) . ? P2 C25 1.820(8) . ? P2 C14 1.837(8) . ? P2 Au1 2.440(2) . ? P4 C43 1.815(8) . ? P4 C49 1.817(8) . ? P4 C55 1.830(8) . ? P4 Au2 2.3998(19) . ? P6 C79 1.818(8) . ? P6 C73 1.823(9) . ? P6 C68 1.830(8) . ? P6 Au2 2.398(2) . ? P5 C61 1.803(8) . ? P5 C56 1.829(8) . ? P5 C67 1.829(9) . ? P5 Au2 2.420(2) . ? P1 C1 1.816(10) . ? P1 C13 1.837(8) . ? P1 Au1 2.405(2) . ? B3 B8 1.751(14) . ? B3 B7 1.809(13) . ? B3 B4 1.834(15) . ? B3 Sn1 2.481(9) . ? B3 Sn2 2.486(11) . ? B11 B12 1.740(14) . ? B11 B10 1.758(13) . ? B11 B6 1.834(12) . ? B11 B7 1.881(13) . ? B11 Sn2 2.350(9) . ? B5 B9 1.734(14) . ? B5 B10 1.740(13) . ? B5 B6 1.829(14) . ? B5 B4 1.891(14) . ? B5 Sn1 2.358(9) . ? B6 B10 1.748(13) . ? B6 Sn1 2.489(8) . ? B6 Sn2 2.504(8) . ? B12 B7 1.744(12) . ? B12 B10 1.755(13) . ? B12 B8 1.772(14) . ? B12 B9 1.775(15) . ? B7 B8 1.748(15) . ? B7 Sn2 2.344(9) . ? B9 B10 1.749(15) . ? B9 B4 1.754(13) . ? B9 B8 1.770(15) . ? B8 B4 1.751(15) . ? B4 Sn1 2.351(10) . ? C31 C36 1.377(11) . ? C31 C32 1.396(12) . ? C26 C27 1.404(11) . ? C26 C25 1.424(11) . ? C27 C28 1.388(12) . ? C37 C38 1.374(10) . ? C37 C42 1.416(11) . ? C49 C54 1.30(5) . ? C49 C500 1.37(5) . ? C49 C50 1.38(5) . ? C49 C540 1.42(4) . ? C13 C18 1.385(11) . ? C13 C14 1.392(11) . ? C14 C15 1.421(10) . ? C36 C35 1.389(11) . ? C42 C41 1.388(11) . ? C55 C56 1.390(11) . ? C55 C60 1.393(11) . ? C79 C84 1.390(12) . ? C79 C80 1.394(11) . ? C17 C16 1.378(12) . ? C17 C18 1.384(12) . ? C15 C16 1.379(11) . ? C56 C57 1.411(11) . ? C61 C62 1.383(13) . ? C61 C66 1.398(12) . ? C43 C48 1.365(13) . ? C43 C44 1.403(11) . ? C58 C57 1.371(13) . ? C58 C59 1.384(14) . ? C19 C240 1.36(5) . ? C19 C20 1.377(12) . ? C19 C24 1.421(14) . ? C25 C30 1.411(12) . ? C68 C69 1.396(12) . ? C68 C67 1.408(10) . ? C74 C75 1.371(12) . ? C74 C73 1.374(11) . ? C84 C83 1.374(11) . ? C35 C34 1.384(14) . ? C67 C72 1.408(11) . ? C70 C71 1.377(12) . ? C70 C69 1.389(11) . ? C1 C2 1.319(14) . ? C1 C6 1.41(2) . ? C1 C600 1.47(3) . ? C30 C29 1.391(12) . ? C82 C83 1.369(13) . ? C82 C81 1.385(14) . ? C59 C60 1.383(12) . ? C73 C78 1.395(11) . ? C44 C45 1.377(12) . ? C32 C33 1.379(12) . ? C72 C71 1.393(13) . ? C80 C81 1.390(11) . ? C75 C76 1.389(13) . ? C38 C39 1.357(12) . ? C78 C77 1.385(13) . ? C41 C40 1.380(12) . ? C62 C63 1.353(14) . ? C21 C22 1.365(14) . ? C21 C20 1.387(12) . ? C33 C34 1.385(15) . ? C28 C29 1.364(13) . ? C63 C64 1.357(16) . ? C48 C47 1.402(14) . ? C66 C65 1.393(14) . ? C65 C64 1.384(17) . ? C47 C46 1.402(16) . ? C22 C230 1.32(5) . ? C22 C23 1.426(17) . ? C3 C4 1.309(13) . ? C3 C2 1.393(17) . ? C52 C53 1.32(5) . ? C52 C51 1.33(4) . ? C52 C530 1.37(4) . ? C52 C510 1.43(3) . ? C77 C76 1.383(13) . ? C45 C46 1.348(15) . ? C39 C40 1.370(13) . ? C4 C5 1.36(2) . ? C4 C501 1.434(18) . ? C6 C5 1.38(3) . ? C600 C501 1.41(3) . ? C24 C23 1.393(14) . ? C230 C240 1.31(6) . ? C540 C530 1.44(5) . ? C500 C510 1.41(5) . ? C53 C54 1.34(6) . ? C50 C51 1.38(5) . ? Au1 Sn1 2.5999(6) . ? Au2 Sn2 2.6017(7) . ? Sn1 Sn2 2.7773(8) . ? 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 N5 C555 C554 174(6) . . ? N4 C445 C444 174(7) . . ? N1 C111 C112 175.1(19) . . ? N2 C222 C223 152(3) . . ? C8 C7 C12 117.5(9) . . ? C8 C7 C120 109.9(17) . . ? C12 C7 C120 42.5(16) . . ? C8 C7 P1 118.2(7) . . ? C12 C7 P1 123.4(8) . . ? C120 C7 P1 120.9(17) . . ? C7 C8 C9 121.0(10) . . ? C10 C9 C8 120.7(11) . . ? C9 C10 C11 119.2(11) . . ? C9 C10 C110 112(2) . . ? C11 C10 C110 46.3(19) . . ? C7 C12 C11 119.8(14) . . ? C10 C11 C12 119.5(14) . . ? C7 C120 C110 121(4) . . ? C10 C110 C120 113(4) . . ? N3 C333 C334 175(4) . . ? C37 P3 C26 106.2(4) . . ? C37 P3 C31 104.7(4) . . ? C26 P3 C31 103.5(4) . . ? C37 P3 Au1 119.6(3) . . ? C26 P3 Au1 105.2(3) . . ? C31 P3 Au1 116.2(3) . . ? C19 P2 C25 106.3(4) . . ? C19 P2 C14 103.6(4) . . ? C25 P2 C14 104.8(3) . . ? C19 P2 Au1 132.3(3) . . ? C25 P2 Au1 105.8(3) . . ? C14 P2 Au1 101.2(3) . . ? C43 P4 C49 102.8(4) . . ? C43 P4 C55 101.8(4) . . ? C49 P4 C55 106.4(4) . . ? C43 P4 Au2 117.1(3) . . ? C49 P4 Au2 124.6(3) . . ? C55 P4 Au2 101.3(3) . . ? C79 P6 C73 105.7(4) . . ? C79 P6 C68 105.1(4) . . ? C73 P6 C68 102.3(4) . . ? C79 P6 Au2 120.0(3) . . ? C73 P6 Au2 116.7(3) . . ? C68 P6 Au2 105.0(3) . . ? C61 P5 C56 106.9(4) . . ? C61 P5 C67 107.1(4) . . ? C56 P5 C67 102.5(4) . . ? C61 P5 Au2 129.8(3) . . ? C56 P5 Au2 102.0(3) . . ? C67 P5 Au2 105.5(2) . . ? C1 P1 C7 104.8(4) . . ? C1 P1 C13 107.7(4) . . ? C7 P1 C13 102.2(4) . . ? C1 P1 Au1 122.4(3) . . ? C7 P1 Au1 115.0(3) . . ? C13 P1 Au1 102.8(3) . . ? B8 B3 B7 58.8(5) . . ? B8 B3 B4 58.4(6) . . ? B7 B3 B4 104.5(6) . . ? B8 B3 Sn1 115.8(6) . . ? B7 B3 Sn1 116.1(5) . . ? B4 B3 Sn1 64.0(4) . . ? B8 B3 Sn2 116.3(6) . . ? B7 B3 Sn2 63.9(4) . . ? B4 B3 Sn2 116.7(5) . . ? Sn1 B3 Sn2 68.0(3) . . ? B12 B11 B10 60.2(6) . . ? B12 B11 B6 108.8(7) . . ? B10 B11 B6 58.2(5) . . ? B12 B11 B7 57.4(5) . . ? B10 B11 B7 105.8(7) . . ? B6 B11 B7 111.8(6) . . ? B12 B11 Sn2 119.4(6) . . ? B10 B11 Sn2 122.7(6) . . ? B6 B11 Sn2 72.3(4) . . ? B7 B11 Sn2 66.2(4) . . ? B9 B5 B10 60.5(6) . . ? B9 B5 B6 109.3(7) . . ? B10 B5 B6 58.6(5) . . ? B9 B5 B4 57.7(5) . . ? B10 B5 B4 106.6(7) . . ? B6 B5 B4 112.3(7) . . ? B9 B5 Sn1 119.2(6) . . ? B10 B5 Sn1 122.4(6) . . ? B6 B5 Sn1 71.7(4) . . ? B4 B5 Sn1 66.1(4) . . ? B10 B6 B5 58.1(5) . . ? B10 B6 B11 58.7(5) . . ? B5 B6 B11 104.3(6) . . ? B10 B6 Sn1 115.4(6) . . ? B5 B6 Sn1 64.1(4) . . ? B11 B6 Sn1 115.6(5) . . ? B10 B6 Sn2 115.4(5) . . ? B5 B6 Sn2 116.0(5) . . ? B11 B6 Sn2 63.4(4) . . ? Sn1 B6 Sn2 67.6(2) . . ? B11 B12 B7 65.4(5) . . ? B11 B12 B10 60.4(6) . . ? B7 B12 B10 112.2(7) . . ? B11 B12 B8 112.5(7) . . ? B7 B12 B8 59.6(6) . . ? B10 B12 B8 109.1(7) . . ? B11 B12 B9 108.9(7) . . ? B7 B12 B9 108.3(7) . . ? B10 B12 B9 59.4(6) . . ? B8 B12 B9 59.9(6) . . ? B12 B7 B8 61.0(6) . . ? B12 B7 B3 109.8(7) . . ? B8 B7 B3 59.0(6) . . ? B12 B7 B11 57.2(5) . . ? B8 B7 B11 107.1(6) . . ? B3 B7 B11 112.8(6) . . ? B12 B7 Sn2 119.6(6) . . ? B8 B7 Sn2 123.7(5) . . ? B3 B7 Sn2 72.2(4) . . ? B11 B7 Sn2 66.5(4) . . ? B5 B9 B10 59.9(6) . . ? B5 B9 B4 65.7(6) . . ? B10 B9 B4 112.5(7) . . ? B5 B9 B8 112.4(7) . . ? B10 B9 B8 109.5(7) . . ? B4 B9 B8 59.6(6) . . ? B5 B9 B12 108.7(7) . . ? B10 B9 B12 59.7(6) . . ? B4 B9 B12 108.6(7) . . ? B8 B9 B12 60.0(6) . . ? B5 B10 B6 63.3(5) . . ? B5 B10 B9 59.6(6) . . ? B6 B10 B9 112.4(6) . . ? B5 B10 B12 109.3(7) . . ? B6 B10 B12 112.1(6) . . ? B9 B10 B12 60.9(6) . . ? B5 B10 B11 111.6(6) . . ? B6 B10 B11 63.1(5) . . ? B9 B10 B11 109.3(7) . . ? B12 B10 B11 59.4(5) . . ? B7 B8 B4 110.8(7) . . ? B7 B8 B3 62.2(6) . . ? B4 B8 B3 63.1(6) . . ? B7 B8 B9 108.3(7) . . ? B4 B8 B9 59.7(6) . . ? B3 B8 B9 111.8(7) . . ? B7 B8 B12 59.4(5) . . ? B4 B8 B12 108.8(7) . . ? B3 B8 B12 111.2(7) . . ? B9 B8 B12 60.2(6) . . ? B8 B4 B9 60.7(6) . . ? B8 B4 B3 58.4(6) . . ? B9 B4 B3 108.7(7) . . ? B8 B4 B5 106.1(7) . . ? B9 B4 B5 56.7(5) . . ? B3 B4 B5 111.6(7) . . ? B8 B4 Sn1 122.4(7) . . ? B9 B4 Sn1 118.7(6) . . ? B3 B4 Sn1 71.5(5) . . ? B5 B4 Sn1 66.5(4) . . ? C36 C31 C32 119.9(8) . . ? C36 C31 P3 122.1(7) . . ? C32 C31 P3 117.9(7) . . ? C27 C26 C25 118.6(8) . . ? C27 C26 P3 121.7(6) . . ? C25 C26 P3 119.7(6) . . ? C28 C27 C26 121.2(8) . . ? C38 C37 C42 117.6(8) . . ? C38 C37 P3 125.9(7) . . ? C42 C37 P3 116.4(6) . . ? C54 C49 C500 114(3) . . ? C54 C49 C50 113(3) . . ? C500 C49 C50 22(3) . . ? C54 C49 C540 19(2) . . ? C500 C49 C540 123(2) . . ? C50 C49 C540 114(2) . . ? C54 C49 P4 125.8(18) . . ? C500 C49 P4 117.2(19) . . ? C50 C49 P4 120.9(19) . . ? C540 C49 P4 120.1(16) . . ? C18 C13 C14 118.8(7) . . ? C18 C13 P1 122.9(7) . . ? C14 C13 P1 118.3(6) . . ? C13 C14 C15 119.8(7) . . ? C13 C14 P2 121.1(6) . . ? C15 C14 P2 119.1(6) . . ? C31 C36 C35 120.3(9) . . ? C41 C42 C37 120.3(7) . . ? C56 C55 C60 119.8(8) . . ? C56 C55 P4 118.1(6) . . ? C60 C55 P4 121.9(7) . . ? C84 C79 C80 119.1(7) . . ? C84 C79 P6 117.6(6) . . ? C80 C79 P6 123.3(7) . . ? C16 C17 C18 119.0(8) . . ? C16 C15 C14 119.1(8) . . ? C55 C56 C57 118.4(8) . . ? C55 C56 P5 120.7(6) . . ? C57 C56 P5 120.7(6) . . ? C62 C61 C66 118.1(9) . . ? C62 C61 P5 118.5(7) . . ? C66 C61 P5 122.3(7) . . ? C48 C43 C44 119.1(8) . . ? C48 C43 P4 118.2(7) . . ? C44 C43 P4 122.6(7) . . ? C17 C16 C15 121.3(8) . . ? C57 C58 C59 118.6(9) . . ? C240 C19 C20 102(2) . . ? C240 C19 C24 41(2) . . ? C20 C19 C24 120.3(8) . . ? C240 C19 P2 133(2) . . ? C20 C19 P2 118.5(7) . . ? C24 C19 P2 119.2(8) . . ? C30 C25 C26 118.5(8) . . ? C30 C25 P2 123.6(6) . . ? C26 C25 P2 117.7(6) . . ? C13 C18 C17 121.9(8) . . ? C69 C68 C67 119.2(7) . . ? C69 C68 P6 119.9(6) . . ? C67 C68 P6 120.9(6) . . ? C75 C74 C73 121.5(9) . . ? C83 C84 C79 120.6(9) . . ? C34 C35 C36 119.6(9) . . ? C72 C67 C68 119.2(8) . . ? C72 C67 P5 122.0(6) . . ? C68 C67 P5 118.7(6) . . ? C71 C70 C69 120.2(9) . . ? C2 C1 C6 114.0(13) . . ? C2 C1 C600 109.9(14) . . ? C6 C1 C600 51.3(13) . . ? C2 C1 P1 125.0(8) . . ? C6 C1 P1 119.7(10) . . ? C600 C1 P1 112.0(12) . . ? C29 C30 C25 120.9(9) . . ? C70 C69 C68 120.9(8) . . ? C83 C82 C81 120.4(9) . . ? C60 C59 C58 121.1(9) . . ? C74 C73 C78 118.1(8) . . ? C74 C73 P6 122.2(6) . . ? C78 C73 P6 119.5(7) . . ? C45 C44 C43 120.5(10) . . ? C58 C57 C56 121.8(9) . . ? C33 C32 C31 119.8(9) . . ? C71 C72 C67 120.3(8) . . ? C81 C80 C79 119.9(9) . . ? C74 C75 C76 120.8(9) . . ? C39 C38 C37 121.5(9) . . ? C59 C60 C55 120.0(9) . . ? C77 C78 C73 120.6(9) . . ? C40 C41 C42 119.9(9) . . ? C63 C62 C61 122.6(11) . . ? C82 C81 C80 119.7(9) . . ? C22 C21 C20 120.4(10) . . ? C82 C83 C84 120.3(10) . . ? C32 C33 C34 120.2(10) . . ? C29 C28 C27 120.5(9) . . ? C62 C63 C64 118.9(12) . . ? C28 C29 C30 120.4(9) . . ? C43 C48 C47 121.3(10) . . ? C65 C66 C61 119.6(10) . . ? C64 C65 C66 119.0(10) . . ? C48 C47 C46 117.2(11) . . ? C230 C22 C21 104(2) . . ? C230 C22 C23 49(2) . . ? C21 C22 C23 119.5(9) . . ? C4 C3 C2 122.9(13) . . ? C63 C64 C65 121.6(11) . . ? C53 C52 C51 119(3) . . ? C53 C52 C530 19(2) . . ? C51 C52 C530 119(3) . . ? C53 C52 C510 113(2) . . ? C51 C52 C510 24.6(19) . . ? C530 C52 C510 122(2) . . ? C70 C71 C72 120.2(8) . . ? C35 C34 C33 120.2(9) . . ? C76 C77 C78 120.7(9) . . ? C46 C45 C44 119.5(10) . . ? C38 C39 C40 121.4(8) . . ? C77 C76 C75 118.3(9) . . ? C39 C40 C41 119.3(9) . . ? C3 C4 C5 114.7(15) . . ? C3 C4 C501 109.1(11) . . ? C5 C4 C501 52.0(11) . . ? C45 C46 C47 122.3(10) . . ? C1 C2 C3 121.0(12) . . ? C5 C6 C1 119.9(19) . . ? C4 C5 C6 121.1(19) . . ? C501 C600 C1 117.3(19) . . ? C600 C501 C4 119.1(14) . . ? C23 C24 C19 117.9(11) . . ? C24 C23 C22 120.3(11) . . ? C240 C230 C22 116(4) . . ? C230 C240 C19 129(5) . . ? C49 C540 C530 118(3) . . ? C52 C530 C540 119(3) . . ? C49 C500 C510 119(3) . . ? C500 C510 C52 119(3) . . ? C52 C53 C54 121(3) . . ? C51 C50 C49 123(3) . . ? C49 C54 C53 125(3) . . ? C52 C51 C50 119(3) . . ? C19 C20 C21 120.6(9) . . ? P3 Au1 P1 112.89(7) . . ? P3 Au1 P2 82.35(7) . . ? P1 Au1 P2 83.01(8) . . ? P3 Au1 Sn1 121.08(5) . . ? P1 Au1 Sn1 116.52(6) . . ? P2 Au1 Sn1 132.66(5) . . ? P6 Au2 P4 112.80(7) . . ? P6 Au2 P5 84.06(7) . . ? P4 Au2 P5 83.52(7) . . ? P6 Au2 Sn2 120.53(5) . . ? P4 Au2 Sn2 116.26(6) . . ? P5 Au2 Sn2 131.96(6) . . ? B4 Sn1 B5 47.3(3) . . ? B4 Sn1 B3 44.5(4) . . ? B5 Sn1 B3 79.0(3) . . ? B4 Sn1 B6 79.3(3) . . ? B5 Sn1 B6 44.2(3) . . ? B3 Sn1 B6 82.0(3) . . ? B4 Sn1 Au1 119.7(3) . . ? B5 Sn1 Au1 124.8(2) . . ? B3 Sn1 Au1 133.7(2) . . ? B6 Sn1 Au1 143.8(2) . . ? B4 Sn1 Sn2 91.8(3) . . ? B5 Sn1 Sn2 91.6(2) . . ? B3 Sn1 Sn2 56.1(2) . . ? B6 Sn1 Sn2 56.5(2) . . ? Au1 Sn1 Sn2 142.08(3) . . ? B7 Sn2 B11 47.3(3) . . ? B7 Sn2 B3 43.9(3) . . ? B11 Sn2 B3 78.9(3) . . ? B7 Sn2 B6 78.7(3) . . ? B11 Sn2 B6 44.3(3) . . ? B3 Sn2 B6 81.6(3) . . ? B7 Sn2 Au2 113.9(2) . . ? B11 Sn2 Au2 115.1(3) . . ? B3 Sn2 Au2 135.4(2) . . ? B6 Sn2 Au2 138.9(2) . . ? B7 Sn2 Sn1 90.8(2) . . ? B11 Sn2 Sn1 91.2(3) . . ? B3 Sn2 Sn1 55.9(2) . . ? B6 Sn2 Sn1 56.0(2) . . ? Au2 Sn2 Sn1 151.94(3) . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 26.83 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 0.949 _refine_diff_density_min -1.550 _refine_diff_density_rms 0.132