Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_dw0043 _database_code_CSD 170395 _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Bashall, Alan' 'Ciulli, Alessio' 'Harron, Eilis A.' 'McPartlin, M.' 'Mosquera, Marta E. G.' 'Wright, Dominic' _publ_contact_author_name 'Dr Dominic Wright' _publ_contact_author_address ; Chemistry Cambridge University Lensfield Rd Cambridge Cambridgeshire CB2 1EW UNITED KINGDOM ; _publ_contact_author_email 'DSW1000@CUS.CAM.AC.UK' _publ_section_title ; Effects of meta-substitution in the cubanes [SnNR]4... ; _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C35.50 H40 N4 O8 Sn4' _chemical_formula_weight 1125.48 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.3357(2) _cell_length_b 33.6746(5) _cell_length_c 16.5167(2) _cell_angle_alpha 90.00 _cell_angle_beta 95.172(9) _cell_angle_gamma 90.00 _cell_volume 7941.0(2) _cell_formula_units_Z 8 _cell_measurement_temperature 180(2) _cell_measurement_reflns_used 55815 _cell_measurement_theta_min 1.0 _cell_measurement_theta_max 27.48 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.883 _exptl_crystal_density_method ? _exptl_crystal_F_000 4360 _exptl_absorpt_coefficient_mu 2.540 _exptl_absorpt_correction_type 'multiscan' _exptl_absorpt_process_details 'Sortav Blessing (1995) ' _exptl_absorpt_correction_T_min 1.049 _exptl_absorpt_correction_T_max 0.962 _exptl_absorpt_process_details 'multi-scan from symmetry-related measurements (Blessing 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 180(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_measurement_device_type 'KappaCCD' _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_detector_area_resol_mean 9 _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_measurement_method 'CCD' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 51195 _diffrn_reflns_av_R_equivalents 0.0664 _diffrn_reflns_av_sigmaI/netI 0.0833 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -43 _diffrn_reflns_limit_k_max 43 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.38 _diffrn_reflns_theta_max 27.49 _reflns_number_total 18135 _reflns_number_observed 12430 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction ; HKL Denzo and Scalepack (Otwinowski & Minor 1997) ; _computing_structure_solution teXsan _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 41 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w==1/[\s^2^(Fo^2^)+(0.0497P)^2^+5.7547P] 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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 18094 _refine_ls_number_parameters 892 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0887 _refine_ls_R_factor_obs 0.0450 _refine_ls_wR_factor_all 0.1555 _refine_ls_wR_factor_obs 0.0976 _refine_ls_goodness_of_fit_all 1.038 _refine_ls_goodness_of_fit_obs 1.057 _refine_ls_restrained_S_all 1.382 _refine_ls_restrained_S_obs 1.058 _refine_ls_shift/esd_max -1.086 _refine_ls_shift/esd_mean 0.080 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Sn1_1 Sn 0.96350(3) 0.292310(13) 0.79246(2) 0.03160(11) Uani 1 d . . Sn2_1 Sn 0.94240(3) 0.206745(12) 0.89788(2) 0.02772(10) Uani 1 d . . Sn3_1 Sn 1.14455(3) 0.225471(12) 0.80716(2) 0.02947(10) Uani 1 d . . Sn4_1 Sn 1.09034(3) 0.277412(12) 0.96932(2) 0.02831(10) Uani 1 d . . N1_1 N 0.9429(3) 0.27201(14) 0.9157(3) 0.0279(11) Uani 1 d . . N2_1 N 0.9907(3) 0.22769(15) 0.7799(3) 0.0312(12) Uani 1 d . . N3_1 N 1.1151(3) 0.28731(14) 0.8414(3) 0.0299(11) Uani 1 d . . N4_1 N 1.0947(3) 0.21422(14) 0.9289(3) 0.0249(11) Uani 1 d . . C11_1 C 0.8849(4) 0.2910(2) 0.9697(3) 0.0282(13) Uani 1 d . . C12_1 C 0.8751(5) 0.2721(2) 1.0456(4) 0.0349(15) Uani 1 d . . C13_1 C 0.8217(5) 0.2896(2) 1.1012(4) 0.040(2) Uani 1 d . . H13_1 H 0.8143(5) 0.2764(2) 1.1510(4) 0.048 Uiso 1 calc R . C14_1 C 0.7786(5) 0.3260(2) 1.0861(4) 0.041(2) Uani 1 d . . H14_1 H 0.7417(5) 0.3379(2) 1.1245(4) 0.050 Uiso 1 calc R . C15_1 C 0.7910(5) 0.3445(2) 1.0133(4) 0.044(2) Uani 1 d . . C16_1 C 0.8415(5) 0.3271(2) 0.9556(4) 0.0364(15) Uani 1 d . . H16_1 H 0.8464(5) 0.3402(2) 0.9052(4) 0.044 Uiso 1 calc R . O11_1 O 0.9245(3) 0.23717(13) 1.0558(2) 0.0392(11) Uani 1 d . . C17_1 C 0.9141(7) 0.2154(2) 1.1292(4) 0.060(2) Uani 1 d . . H17A_1 H 0.9555(27) 0.1922(9) 1.1316(16) 0.090 Uiso 1 calc R . H17B_1 H 0.8490(10) 0.2066(13) 1.1297(15) 0.090 Uiso 1 calc R . H17C_1 H 0.9307(36) 0.2325(5) 1.1763(4) 0.090 Uiso 1 calc R . O12_1 O 0.7546(4) 0.38152(14) 0.9929(3) 0.0580(14) Uani 1 d . . C18_1 C 0.7156(7) 0.4037(3) 1.0542(6) 0.081(3) Uani 1 d . . H18A_1 H 0.6950(41) 0.4297(8) 1.0323(13) 0.121 Uiso 1 calc R . H18B_1 H 0.7629(14) 0.4075(16) 1.1002(17) 0.121 Uiso 1 calc R . H18C_1 H 0.6618(27) 0.3894(9) 1.0725(27) 0.121 Uiso 1 calc R . C21_1 C 0.9465(5) 0.2089(2) 0.7095(3) 0.0306(14) Uani 1 d . . C22_1 C 0.8525(5) 0.2178(2) 0.6853(4) 0.042(2) Uani 1 d . . C23_1 C 0.8063(6) 0.2004(2) 0.6156(5) 0.058(2) Uani 1 d . . H23_1 H 0.7434(6) 0.2073(2) 0.5986(5) 0.069 Uiso 1 calc R . C24_1 C 0.8534(7) 0.1728(2) 0.5716(4) 0.059(2) Uani 1 d . . H24_1 H 0.8225(7) 0.1606(2) 0.5247(4) 0.071 Uiso 1 calc R . C25_1 C 0.9437(7) 0.1634(2) 0.5957(4) 0.055(2) Uani 1 d . . C26_1 C 0.9899(5) 0.1813(2) 0.6640(4) 0.042(2) Uani 1 d . . H26_1 H 1.0532(5) 0.1743(2) 0.6796(4) 0.051 Uiso 1 calc R . O21_1 O 0.8103(3) 0.24437(15) 0.7348(3) 0.0484(12) Uani 1 d . . C27_1 C 0.7190(5) 0.2589(3) 0.7081(5) 0.064(2) Uani 1 d . . H27A_1 H 0.7004(16) 0.2790(11) 0.7465(17) 0.096 Uiso 1 calc R . H27B_1 H 0.6741(8) 0.2369(4) 0.7056(30) 0.096 Uiso 1 calc R . H27C_1 H 0.7200(10) 0.2708(14) 0.6541(14) 0.096 Uiso 1 calc R . O22_1 O 0.9956(5) 0.1366(2) 0.5575(3) 0.076(2) Uani 1 d . . C28_1 C 0.9506(8) 0.1171(3) 0.4858(5) 0.101(4) Uani 1 d . . H28A_1 H 0.9948(19) 0.0987(17) 0.4638(28) 0.152 Uiso 1 calc R . H28B_1 H 0.9307(50) 0.1370(3) 0.4447(19) 0.152 Uiso 1 calc R . H28C_1 H 0.8957(32) 0.1023(19) 0.5007(11) 0.152 Uiso 1 calc R . C31_1 C 1.1743(4) 0.3198(2) 0.8320(3) 0.0280(13) Uani 1 d . . C32_1 C 1.1459(5) 0.3573(2) 0.8577(4) 0.036(2) Uani 1 d . . C33_1 C 1.2001(5) 0.3910(2) 0.8473(4) 0.044(2) Uani 1 d . . H33_1 H 1.1790(5) 0.4163(2) 0.8635(4) 0.053 Uiso 1 calc R . C34_1 C 1.2851(5) 0.3876(2) 0.8134(4) 0.042(2) Uani 1 d . . H34_1 H 1.3215(5) 0.4106(2) 0.8057(4) 0.050 Uiso 1 calc R . C35_1 C 1.3163(5) 0.3510(2) 0.7910(4) 0.0353(15) Uani 1 d . . C36_1 C 1.2611(5) 0.3175(2) 0.7999(3) 0.0349(15) Uani 1 d . . H36_1 H 1.2830(5) 0.2924(2) 0.7836(3) 0.042 Uiso 1 calc R . O31_1 O 1.0621(3) 0.35762(13) 0.8917(3) 0.0432(11) Uani 1 d . . C37_1 C 1.0408(8) 0.3918(3) 0.9344(8) 0.123(5) Uani 1 d . . H37A_1 H 0.9871(41) 0.3865(9) 0.9656(44) 0.184 Uiso 1 calc R . H37B_1 H 1.0253(61) 0.4135(8) 0.8960(8) 0.184 Uiso 1 calc R . H37C_1 H 1.0950(24) 0.3993(15) 0.9717(39) 0.184 Uiso 1 calc R . O32_1 O 1.3997(3) 0.34391(14) 0.7602(3) 0.0512(13) Uani 1 d . . C38_1 C 1.4558(5) 0.3773(2) 0.7441(4) 0.056(2) Uani 1 d . . H38A_1 H 1.5172(13) 0.3682(2) 0.7299(28) 0.085 Uiso 1 calc R . H38B_1 H 1.4640(29) 0.3942(8) 0.7926(11) 0.085 Uiso 1 calc R . H38C_1 H 1.4249(17) 0.3926(8) 0.6988(20) 0.085 Uiso 1 calc R . C41_1 C 1.1534(4) 0.1918(2) 0.9858(3) 0.0306(14) Uani 1 d . . C42_1 C 1.2506(4) 0.1997(2) 0.9927(4) 0.0344(14) Uani 1 d . . C43_1 C 1.3115(5) 0.1792(2) 1.0463(4) 0.043(2) Uani 1 d . . H43_1 H 1.3768(5) 0.1844(2) 1.0486(4) 0.052 Uiso 1 calc R . C44_1 C 1.2772(5) 0.1507(2) 1.0976(4) 0.042(2) Uani 1 d . . H44_1 H 1.3189(5) 0.1366(2) 1.1352(4) 0.051 Uiso 1 calc R . C45_1 C 1.1833(5) 0.1434(2) 1.0933(3) 0.0320(14) Uani 1 d . . C46_1 C 1.1220(4) 0.1632(2) 1.0366(3) 0.0313(14) Uani 1 d . . H46_1 H 1.0571(4) 0.1569(2) 1.0330(3) 0.038 Uiso 1 calc R . O41_1 O 1.2760(3) 0.23014(13) 0.9434(3) 0.0434(11) Uani 1 d . . C47_1 C 1.3744(5) 0.2382(2) 0.9425(5) 0.059(2) Uani 1 d . . H47A_1 H 1.3834(5) 0.2601(10) 0.9050(23) 0.089 Uiso 1 calc R . H47B_1 H 1.4063(7) 0.2144(5) 0.9246(29) 0.089 Uiso 1 calc R . H47C_1 H 1.4007(9) 0.2455(14) 0.9973(8) 0.089 Uiso 1 calc R . O42_1 O 1.1415(3) 0.11621(14) 1.1410(3) 0.0440(12) Uani 1 d . . C48_1 C 1.2003(6) 0.0954(2) 1.2006(4) 0.060(2) Uani 1 d . . H48A_1 H 1.1618(6) 0.0789(12) 1.2334(21) 0.090 Uiso 1 calc R . H48B_1 H 1.2360(27) 0.1145(2) 1.2358(20) 0.090 Uiso 1 calc R . H48C_1 H 1.2437(25) 0.0784(12) 1.1736(5) 0.090 Uiso 1 calc R . Sn1_2 Sn 0.81581(3) 0.114220(12) 1.01044(2) 0.02828(10) Uani 1 d . . Sn2_2 Sn 0.60625(3) 0.094358(12) 0.91188(2) 0.03073(11) Uani 1 d . . Sn3_2 Sn 0.77748(3) 0.132812(12) 0.80817(2) 0.02989(11) Uani 1 d . . Sn4_2 Sn 0.79122(3) 0.037389(12) 0.88006(2) 0.02978(11) Uani 1 d . . N1_2 N 0.7227(3) 0.06269(14) 0.9831(3) 0.0288(11) Uani 1 d . . N2_2 N 0.7106(3) 0.14273(13) 0.9204(3) 0.0256(11) Uani 1 d . . N3_2 N 0.8660(3) 0.09510(13) 0.8930(3) 0.0252(10) Uani 1 d . . N4_2 N 0.6911(3) 0.07652(14) 0.8123(3) 0.0289(11) Uani 1 d . . C11_2 C 0.6944(4) 0.0353(2) 1.0409(3) 0.0300(14) Uani 1 d . . C12_2 C 0.6416(4) 0.0015(2) 1.0127(4) 0.0338(14) Uani 1 d . . C13_2 C 0.6104(5) -0.0253(2) 1.0664(4) 0.040(2) Uani 1 d . . H13_2 H 0.5754(5) -0.0478(2) 1.0465(4) 0.048 Uiso 1 calc R . C14_2 C 0.6293(5) -0.0200(2) 1.1505(4) 0.046(2) Uani 1 d . . H14_2 H 0.6064(5) -0.0383(2) 1.1877(4) 0.055 Uiso 1 calc R . C15_2 C 0.6813(5) 0.0122(2) 1.1779(4) 0.041(2) Uani 1 d . . C16_2 C 0.7138(5) 0.0394(2) 1.1241(4) 0.0349(15) Uani 1 d . . H16_2 H 0.7502(5) 0.0613(2) 1.1448(4) 0.042 Uiso 1 calc R . O11_2 O 0.6239(3) -0.00059(12) 0.9295(3) 0.0398(11) Uani 1 d . . C17_2 C 0.5791(5) -0.0353(2) 0.8965(4) 0.047(2) Uani 1 d . . H17A_2 H 0.5737(29) -0.0338(6) 0.8370(4) 0.070 Uiso 1 calc R . H17B_2 H 0.5164(13) -0.0374(7) 0.9155(22) 0.070 Uiso 1 calc R . H17C_2 H 0.6161(16) -0.0587(2) 0.9142(22) 0.070 Uiso 1 calc R . O12_2 O 0.7056(4) 0.02027(15) 1.2597(3) 0.067(2) Uani 1 d . . C18_2 C 0.6669(10) -0.0049(3) 1.3167(5) 0.119(5) Uani 1 d . . H18A_2 H 0.6897(50) 0.0033(17) 1.3719(5) 0.178 Uiso 1 calc R . H18B_2 H 0.6858(51) -0.0324(5) 1.3077(35) 0.178 Uiso 1 calc R . H18C_2 H 0.5984(10) -0.0029(20) 1.3100(36) 0.178 Uiso 1 calc R . C21_2 C 0.6749(4) 0.1788(2) 0.9482(4) 0.0306(14) Uani 1 d . . C22_2 C 0.6357(5) 0.1790(2) 1.0237(4) 0.0358(15) Uani 1 d . . C23_2 C 0.5994(5) 0.2139(2) 1.0543(4) 0.047(2) Uani 1 d . . H23_2 H 0.5741(5) 0.2137(2) 1.1055(4) 0.056 Uiso 1 calc R . C24_2 C 0.6003(5) 0.2487(2) 1.0094(5) 0.054(2) Uani 1 d . . H24_2 H 0.5765(5) 0.2726(2) 1.0301(5) 0.065 Uiso 1 calc R . C25_2 C 0.6359(5) 0.2486(2) 0.9347(5) 0.048(2) Uani 1 d . . C26_2 C 0.6749(5) 0.2139(2) 0.9052(4) 0.039(2) Uani 1 d . . H26_2 H 0.7018(5) 0.2146(2) 0.8547(4) 0.047 Uiso 1 calc R . O21_2 O 0.6358(3) 0.14282(14) 1.0615(2) 0.0443(12) Uani 1 d . . C27_2 C 0.5910(6) 0.1393(2) 1.1344(4) 0.055(2) Uani 1 d . . H27A_2 H 0.5957(30) 0.1117(4) 1.1537(16) 0.082 Uiso 1 calc R . H27B_2 H 0.5249(10) 0.1466(14) 1.1239(8) 0.082 Uiso 1 calc R . H27C_2 H 0.6216(22) 0.1569(11) 1.1758(10) 0.082 Uiso 1 calc R . O22_2 O 0.6405(4) 0.28111(14) 0.8844(4) 0.069(2) Uani 1 d . . C28_2 C 0.5885(6) 0.3153(2) 0.9046(6) 0.081(3) Uani 1 d . . H28A_2 H 0.5981(34) 0.3367(6) 0.8660(23) 0.121 Uiso 1 calc R . H28B_2 H 0.6098(30) 0.3241(11) 0.9598(15) 0.121 Uiso 1 calc R . H28C_2 H 0.5217(8) 0.3087(5) 0.9018(36) 0.121 Uiso 1 calc R . C31_2 C 0.9645(4) 0.0922(2) 0.8984(3) 0.0258(13) Uani 1 d . . C32_2 C 1.0086(4) 0.0678(2) 0.9613(4) 0.0319(14) Uani 1 d . . C33_2 C 1.1040(5) 0.0626(2) 0.9694(4) 0.0356(15) Uani 1 d . . H33_2 H 1.1319(5) 0.0458(2) 1.0110(4) 0.043 Uiso 1 calc R . C34_2 C 1.1603(5) 0.0818(2) 0.9169(4) 0.0368(15) Uani 1 d . . H34_2 H 1.2263(5) 0.0781(2) 0.9226(4) 0.044 Uiso 1 calc R . C35_2 C 1.1190(5) 0.1061(2) 0.8565(4) 0.0348(15) Uani 1 d . . C36_2 C 1.0226(4) 0.1112(2) 0.8477(3) 0.0315(14) Uani 1 d . . H36_2 H 0.9956(4) 0.1281(2) 0.8060(3) 0.038 Uiso 1 calc R . O31_2 O 0.9465(3) 0.05057(12) 1.0106(2) 0.0338(10) Uani 1 d . . C37_2 C 0.9838(5) 0.0357(2) 1.0882(3) 0.038(2) Uani 1 d . . H37A_2 H 0.9326(6) 0.0256(11) 1.1180(11) 0.056 Uiso 1 calc R . H37B_2 H 1.0162(25) 0.0571(4) 1.1194(10) 0.056 Uiso 1 calc R . H37C_2 H 1.0281(22) 0.0142(8) 1.0803(4) 0.056 Uiso 1 calc R . O32_2 O 1.1677(3) 0.12770(14) 0.8032(3) 0.0482(12) Uani 1 d . . C38_2 C 1.2678(5) 0.1261(2) 0.8149(5) 0.060(2) Uani 1 d . . H38A_2 H 1.2944(5) 0.1435(12) 0.7755(20) 0.090 Uiso 1 calc R . H38B_2 H 1.2887(6) 0.0987(4) 0.8072(30) 0.090 Uiso 1 calc R . H38C_2 H 1.2887(6) 0.1348(14) 0.8702(11) 0.090 Uiso 1 calc R . C41_2 C 0.6359(4) 0.0649(2) 0.7409(3) 0.0318(14) Uani 1 d . . C42_2 C 0.5709(5) 0.0926(2) 0.7034(4) 0.040(2) Uani 1 d . . C43_2 C 0.5155(5) 0.0822(2) 0.6343(4) 0.052(2) Uani 1 d . . H43_2 H 0.4719(5) 0.1008(2) 0.6095(4) 0.062 Uiso 1 calc R . C44_2 C 0.5232(6) 0.0442(2) 0.6000(4) 0.057(2) Uani 1 d . . H44_2 H 0.4843(6) 0.0369(2) 0.5527(4) 0.069 Uiso 1 calc R . C45_2 C 0.5867(6) 0.0178(2) 0.6351(4) 0.053(2) Uani 1 d . . C46_2 C 0.6417(5) 0.0278(2) 0.7054(4) 0.046(2) Uani 1 d . . H46_2 H 0.6844(5) 0.0088(2) 0.7298(4) 0.055 Uiso 1 calc R . O41_2 O 0.5699(3) 0.12869(13) 0.7421(3) 0.0482(13) Uani 1 d . . C47_2 C 0.5115(6) 0.1592(2) 0.7055(5) 0.068(3) Uani 1 d . . H47A_2 H 0.5151(31) 0.1827(6) 0.7406(17) 0.101 Uiso 1 calc R . H47B_2 H 0.4466(8) 0.1498(6) 0.6983(30) 0.101 Uiso 1 calc R . H47C_2 H 0.5325(24) 0.1661(11) 0.6524(16) 0.101 Uiso 1 calc R . O42_2 O 0.5917(5) -0.0183(2) 0.5962(3) 0.077(2) Uani 1 d . . C48_2 C 0.6575(9) -0.0459(3) 0.6330(7) 0.121(5) Uani 1 d . . H48A_2 H 0.6644(49) -0.0682(14) 0.5959(23) 0.181 Uiso 1 calc R . H48B_2 H 0.6353(30) -0.0558(20) 0.6837(29) 0.181 Uiso 1 calc R . H48C_2 H 0.7182(17) -0.0327(8) 0.6448(50) 0.181 Uiso 1 calc R . C50 C 0.7969(16) 0.0279(7) 0.5277(12) 0.276(5) Uiso 1 d D . H50A H 0.7595(16) 0.0493(7) 0.5486(12) 0.413 Uiso 1 calc R . H50B H 0.7587(16) 0.0038(7) 0.5208(12) 0.413 Uiso 1 calc R . H50C H 0.8177(16) 0.0358(7) 0.4751(12) 0.413 Uiso 1 calc R . C51 C 0.8761(10) 0.0204(5) 0.5835(10) 0.276(5) Uiso 1 d GD . C52 C 0.9395(14) -0.0090(4) 0.5659(9) 0.276(5) Uiso 1 d GD . H52 H 0.9274(20) -0.0250(6) 0.5188(11) 0.331 Uiso 1 calc R . C53 C 1.0206(12) -0.0148(4) 0.6172(12) 0.276(5) Uiso 1 d G . H53 H 1.0640(16) -0.0348(6) 0.6052(18) 0.331 Uiso 1 calc R . C54 C 1.0384(11) 0.0087(6) 0.6861(11) 0.276(5) Uiso 1 d G . H54 H 1.0938(13) 0.0047(9) 0.7211(15) 0.331 Uiso 1 calc R . C55 C 0.9750(15) 0.0380(5) 0.7037(8) 0.276(5) Uiso 1 d G . H55 H 0.9871(21) 0.0540(7) 0.7507(10) 0.331 Uiso 1 calc R . C56 C 0.8938(13) 0.0438(4) 0.6524(11) 0.276(5) Uiso 1 d GD . H56 H 0.8505(17) 0.0639(5) 0.6644(17) 0.331 Uiso 1 calc R . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sn1_1 0.0295(3) 0.0365(2) 0.0283(2) 0.0072(2) -0.0001(2) -0.0026(2) Sn2_1 0.0216(2) 0.0335(2) 0.0276(2) 0.0038(2) -0.0002(2) -0.0039(2) Sn3_1 0.0261(2) 0.0333(2) 0.0294(2) -0.0030(2) 0.0047(2) -0.0047(2) Sn4_1 0.0251(2) 0.0337(2) 0.0258(2) -0.0010(2) 0.0003(2) -0.0022(2) N1_1 0.021(3) 0.035(3) 0.028(2) 0.008(2) 0.001(2) 0.002(2) N2_1 0.024(3) 0.040(3) 0.028(3) 0.003(2) -0.003(2) -0.003(2) N3_1 0.026(3) 0.033(3) 0.030(3) -0.001(2) 0.002(2) -0.007(2) N4_1 0.014(3) 0.037(3) 0.022(2) 0.003(2) -0.002(2) 0.000(2) C11_1 0.018(3) 0.034(3) 0.034(3) -0.006(3) 0.006(2) -0.003(3) C12_1 0.028(4) 0.043(4) 0.034(3) -0.001(3) 0.004(3) -0.002(3) C13_1 0.034(4) 0.050(4) 0.036(4) -0.002(3) 0.007(3) -0.005(3) C14_1 0.035(4) 0.042(4) 0.049(4) -0.012(3) 0.008(3) -0.006(3) C15_1 0.035(4) 0.039(4) 0.060(4) -0.002(3) 0.006(3) 0.001(3) C16_1 0.034(4) 0.039(4) 0.037(3) 0.003(3) 0.009(3) 0.005(3) O11_1 0.049(3) 0.037(3) 0.032(2) 0.006(2) 0.009(2) 0.011(2) C17_1 0.089(7) 0.050(5) 0.045(4) 0.017(4) 0.028(4) 0.019(4) O12_1 0.059(4) 0.043(3) 0.075(3) 0.005(3) 0.023(3) 0.014(3) C18_1 0.091(8) 0.058(6) 0.096(7) -0.007(5) 0.026(6) 0.034(5) C21_1 0.035(4) 0.035(3) 0.021(3) 0.005(2) -0.004(3) -0.009(3) C22_1 0.046(5) 0.038(4) 0.038(4) 0.014(3) -0.009(3) -0.008(3) C23_1 0.047(5) 0.064(5) 0.057(5) 0.020(4) -0.027(4) -0.017(4) C24_1 0.086(7) 0.048(5) 0.038(4) -0.001(3) -0.021(4) -0.022(5) C25_1 0.087(7) 0.044(4) 0.032(4) -0.003(3) -0.009(4) -0.021(4) C26_1 0.051(5) 0.040(4) 0.035(3) -0.004(3) -0.005(3) -0.016(3) O21_1 0.030(3) 0.061(3) 0.052(3) 0.016(2) -0.007(2) -0.006(2) C27_1 0.043(5) 0.070(6) 0.078(6) 0.027(4) -0.003(4) 0.002(4) O22_1 0.108(5) 0.071(4) 0.047(3) -0.031(3) -0.007(3) -0.009(4) C28_1 0.147(11) 0.089(7) 0.064(6) -0.038(5) -0.006(6) -0.030(7) C31_1 0.030(4) 0.029(3) 0.025(3) -0.003(2) 0.000(2) -0.007(3) C32_1 0.036(4) 0.036(4) 0.037(3) 0.000(3) 0.006(3) -0.004(3) C33_1 0.043(5) 0.035(4) 0.056(4) -0.004(3) 0.013(3) -0.005(3) C34_1 0.052(5) 0.034(4) 0.040(4) 0.007(3) 0.001(3) -0.020(3) C35_1 0.032(4) 0.039(4) 0.035(3) -0.001(3) 0.006(3) -0.014(3) C36_1 0.036(4) 0.034(4) 0.036(3) -0.004(3) 0.008(3) -0.008(3) O31_1 0.042(3) 0.038(3) 0.052(3) -0.009(2) 0.017(2) -0.002(2) C37_1 0.101(9) 0.072(7) 0.211(13) -0.069(8) 0.097(9) -0.020(6) O32_1 0.039(3) 0.061(3) 0.057(3) -0.013(2) 0.024(2) -0.026(2) C38_1 0.044(5) 0.075(6) 0.051(4) -0.004(4) 0.010(3) -0.042(4) C41_1 0.030(4) 0.030(3) 0.031(3) -0.001(3) 0.000(3) 0.004(3) C42_1 0.025(4) 0.039(4) 0.040(3) 0.004(3) 0.003(3) -0.002(3) C43_1 0.016(3) 0.063(5) 0.049(4) 0.001(4) -0.005(3) 0.001(3) C44_1 0.033(4) 0.049(4) 0.044(4) 0.007(3) -0.005(3) 0.012(3) C45_1 0.033(4) 0.033(3) 0.031(3) 0.001(3) 0.003(3) 0.004(3) C46_1 0.028(4) 0.031(3) 0.033(3) 0.000(3) -0.004(3) -0.002(3) O41_1 0.026(3) 0.052(3) 0.052(3) 0.012(2) -0.004(2) -0.010(2) C47_1 0.025(4) 0.078(6) 0.073(5) 0.014(4) -0.004(4) -0.017(4) O42_1 0.035(3) 0.054(3) 0.042(3) 0.020(2) 0.002(2) 0.013(2) C48_1 0.052(5) 0.067(5) 0.060(5) 0.028(4) -0.004(4) 0.011(4) Sn1_2 0.0263(2) 0.0288(2) 0.0291(2) -0.0001(2) -0.0013(2) -0.0018(2) Sn2_2 0.0234(2) 0.0303(2) 0.0381(2) 0.0012(2) 0.0003(2) -0.0023(2) Sn3_2 0.0292(3) 0.0303(2) 0.0297(2) 0.0050(2) 0.0000(2) 0.0000(2) Sn4_2 0.0291(3) 0.0254(2) 0.0340(2) -0.0005(2) -0.0018(2) 0.0010(2) N1_2 0.030(3) 0.028(3) 0.028(2) 0.002(2) -0.002(2) -0.006(2) N2_2 0.027(3) 0.019(2) 0.030(2) 0.001(2) -0.001(2) 0.001(2) N3_2 0.021(3) 0.028(3) 0.027(2) 0.003(2) -0.001(2) -0.001(2) N4_2 0.030(3) 0.026(3) 0.030(3) -0.001(2) -0.002(2) -0.003(2) C11_2 0.028(4) 0.025(3) 0.037(3) 0.006(3) 0.004(3) -0.001(3) C12_2 0.028(4) 0.022(3) 0.051(4) 0.004(3) 0.005(3) 0.003(3) C13_2 0.033(4) 0.028(3) 0.061(4) 0.001(3) 0.007(3) 0.002(3) C14_2 0.048(5) 0.030(4) 0.061(5) 0.019(3) 0.017(4) 0.008(3) C15_2 0.054(5) 0.028(3) 0.041(4) 0.010(3) 0.008(3) 0.004(3) C16_2 0.037(4) 0.029(3) 0.039(3) 0.004(3) 0.004(3) -0.005(3) O11_2 0.037(3) 0.036(3) 0.045(3) -0.002(2) -0.001(2) -0.011(2) C17_2 0.041(4) 0.031(4) 0.068(5) -0.014(3) 0.001(4) -0.006(3) O12_2 0.113(5) 0.051(3) 0.037(3) 0.012(2) 0.008(3) -0.005(3) C18_2 0.228(15) 0.079(7) 0.053(6) 0.028(5) 0.029(7) -0.032(8) C21_2 0.017(3) 0.028(3) 0.045(4) -0.003(3) -0.002(3) 0.007(3) C22_2 0.031(4) 0.039(4) 0.037(3) -0.006(3) -0.001(3) 0.002(3) C23_2 0.032(4) 0.049(5) 0.059(4) -0.024(4) -0.001(3) 0.001(3) C24_2 0.034(4) 0.035(4) 0.090(6) -0.027(4) -0.006(4) 0.009(3) C25_2 0.031(4) 0.028(4) 0.082(5) -0.007(4) -0.006(4) 0.005(3) C26_2 0.031(4) 0.034(4) 0.051(4) 0.004(3) -0.003(3) 0.004(3) O21_2 0.046(3) 0.051(3) 0.037(2) -0.004(2) 0.010(2) 0.007(2) C27_2 0.051(5) 0.076(6) 0.039(4) -0.001(4) 0.011(3) 0.005(4) O22_2 0.060(4) 0.032(3) 0.113(5) 0.011(3) 0.003(3) 0.013(3) C28_2 0.057(6) 0.032(4) 0.151(9) 0.009(5) -0.006(6) 0.019(4) C31_2 0.021(3) 0.026(3) 0.031(3) -0.005(2) 0.000(2) -0.003(2) C32_2 0.030(4) 0.027(3) 0.038(3) -0.002(3) -0.003(3) -0.002(3) C33_2 0.031(4) 0.038(4) 0.037(3) 0.002(3) -0.002(3) 0.010(3) C34_2 0.021(3) 0.041(4) 0.049(4) -0.004(3) 0.000(3) 0.002(3) C35_2 0.028(4) 0.035(4) 0.044(4) 0.004(3) 0.012(3) 0.000(3) C36_2 0.032(4) 0.030(3) 0.032(3) 0.000(3) -0.001(3) 0.004(3) O31_2 0.027(2) 0.037(2) 0.038(2) 0.015(2) 0.005(2) -0.001(2) C37_2 0.042(4) 0.033(4) 0.036(3) 0.005(3) 0.001(3) 0.006(3) O32_2 0.028(3) 0.055(3) 0.062(3) 0.012(2) 0.013(2) 0.002(2) C38_2 0.036(5) 0.053(5) 0.094(6) 0.014(4) 0.027(4) 0.002(4) C41_2 0.029(4) 0.038(4) 0.027(3) 0.001(3) -0.003(3) -0.005(3) C42_2 0.039(4) 0.046(4) 0.035(3) 0.003(3) -0.003(3) -0.004(3) C43_2 0.045(5) 0.063(5) 0.044(4) 0.007(4) -0.016(3) 0.000(4) C44_2 0.065(6) 0.062(5) 0.042(4) 0.002(4) -0.015(4) -0.020(4) C45_2 0.081(6) 0.038(4) 0.035(4) -0.005(3) -0.016(4) -0.006(4) C46_2 0.052(5) 0.039(4) 0.043(4) -0.005(3) -0.013(3) 0.001(3) O41_2 0.049(3) 0.043(3) 0.049(3) 0.004(2) -0.014(2) 0.009(2) C47_2 0.070(6) 0.049(5) 0.077(6) 0.006(4) -0.028(5) 0.018(4) O42_2 0.107(5) 0.059(4) 0.057(3) -0.024(3) -0.030(3) 0.003(4) C48_2 0.170(13) 0.066(7) 0.115(9) -0.043(6) -0.050(9) 0.046(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 Sn1_1 N1_1 2.192(4) . ? Sn1_1 N2_1 2.224(5) . ? Sn1_1 N3_1 2.256(5) . ? Sn2_1 N4_1 2.212(4) . ? Sn2_1 N1_1 2.217(5) . ? Sn2_1 N2_1 2.240(5) . ? Sn3_1 N3_1 2.209(5) . ? Sn3_1 N2_1 2.212(5) . ? Sn3_1 N4_1 2.226(4) . ? Sn4_1 N3_1 2.199(5) . ? Sn4_1 N1_1 2.225(5) . ? Sn4_1 N4_1 2.233(5) . ? N1_1 C11_1 1.425(7) . ? N2_1 C21_1 1.421(7) . ? N3_1 C31_1 1.401(7) . ? N4_1 C41_1 1.421(7) . ? C11_1 C16_1 1.374(8) . ? C11_1 C12_1 1.424(8) . ? C12_1 O11_1 1.375(7) . ? C12_1 C13_1 1.381(9) . ? C13_1 C14_1 1.385(9) . ? C14_1 C15_1 1.379(9) . ? C15_1 C16_1 1.379(9) . ? C15_1 O12_1 1.382(8) . ? O11_1 C17_1 1.435(7) . ? O12_1 C18_1 1.414(9) . ? C21_1 C26_1 1.379(9) . ? C21_1 C22_1 1.402(9) . ? C22_1 O21_1 1.388(8) . ? C22_1 C23_1 1.404(9) . ? C23_1 C24_1 1.390(11) . ? C24_1 C25_1 1.357(12) . ? C25_1 O22_1 1.361(10) . ? C25_1 C26_1 1.392(9) . ? O21_1 C27_1 1.429(8) . ? O22_1 C28_1 1.453(9) . ? C31_1 C36_1 1.398(8) . ? C31_1 C32_1 1.403(8) . ? C32_1 O31_1 1.371(7) . ? C32_1 C33_1 1.395(9) . ? C33_1 C34_1 1.391(10) . ? C34_1 C35_1 1.372(9) . ? C35_1 O32_1 1.362(8) . ? C35_1 C36_1 1.394(8) . ? O31_1 C37_1 1.399(9) . ? O32_1 C38_1 1.422(7) . ? C41_1 C46_1 1.378(8) . ? C41_1 C42_1 1.414(8) . ? C42_1 C43_1 1.372(8) . ? C42_1 O41_1 1.380(7) . ? C43_1 C44_1 1.398(9) . ? C44_1 C45_1 1.364(9) . ? C45_1 O42_1 1.379(7) . ? C45_1 C46_1 1.395(8) . ? O41_1 C47_1 1.438(8) . ? O42_1 C48_1 1.422(7) . ? Sn1_2 N1_2 2.211(5) . ? Sn1_2 N3_2 2.224(5) . ? Sn1_2 N2_2 2.236(4) . ? Sn2_2 N2_2 2.208(5) . ? Sn2_2 N4_2 2.215(5) . ? Sn2_2 N1_2 2.226(5) . ? Sn3_2 N2_2 2.188(5) . ? Sn3_2 N3_2 2.206(4) . ? Sn3_2 N4_2 2.269(5) . ? Sn4_2 N4_2 2.181(5) . ? Sn4_2 N1_2 2.211(5) . ? Sn4_2 N3_2 2.221(5) . ? N1_2 C11_2 1.413(7) . ? N2_2 C21_2 1.409(7) . ? N3_2 C31_2 1.409(7) . ? N4_2 C41_2 1.415(7) . ? C11_2 C16_2 1.385(8) . ? C11_2 C12_2 1.423(8) . ? C12_2 C13_2 1.368(8) . ? C12_2 O11_2 1.376(7) . ? C13_2 C14_2 1.402(9) . ? C14_2 C15_2 1.368(9) . ? C15_2 C16_2 1.387(8) . ? C15_2 O12_2 1.391(8) . ? O11_2 C17_2 1.419(7) . ? O12_2 C18_2 1.416(9) . ? C21_2 C26_2 1.379(8) . ? C21_2 C22_2 1.414(8) . ? C22_2 O21_2 1.370(7) . ? C22_2 C23_2 1.396(9) . ? C23_2 C24_2 1.389(10) . ? C24_2 C25_2 1.376(11) . ? C25_2 O22_2 1.381(8) . ? C25_2 C26_2 1.402(9) . ? O21_2 C27_2 1.419(8) . ? O22_2 C28_2 1.429(9) . ? C31_2 C36_2 1.388(8) . ? C31_2 C32_2 1.426(8) . ? C32_2 C33_2 1.374(8) . ? C32_2 O31_2 1.387(7) . ? C33_2 C34_2 1.395(9) . ? C34_2 C35_2 1.382(8) . ? C35_2 O32_2 1.379(7) . ? C35_2 C36_2 1.388(8) . ? O31_2 C37_2 1.435(7) . ? O32_2 C38_2 1.431(8) . ? C41_2 C46_2 1.386(9) . ? C41_2 C42_2 1.421(9) . ? C42_2 O41_2 1.374(8) . ? C42_2 C43_2 1.375(9) . ? C43_2 C44_2 1.408(10) . ? C44_2 C45_2 1.363(10) . ? C45_2 O42_2 1.381(8) . ? C45_2 C46_2 1.384(8) . ? O41_2 C47_2 1.425(8) . ? O42_2 C48_2 1.421(10) . ? C50 C51 1.42(2) . ? C51 C52 1.39 . ? C51 C56 1.39 . ? C52 C53 1.39 . ? C53 C54 1.39 . ? C54 C55 1.39 . ? C55 C56 1.39 . ? 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 N1_1 Sn1_1 N2_1 79.7(2) . . ? N1_1 Sn1_1 N3_1 81.4(2) . . ? N2_1 Sn1_1 N3_1 77.8(2) . . ? N4_1 Sn2_1 N1_1 82.3(2) . . ? N4_1 Sn2_1 N2_1 77.9(2) . . ? N1_1 Sn2_1 N2_1 78.8(2) . . ? N3_1 Sn3_1 N2_1 79.1(2) . . ? N3_1 Sn3_1 N4_1 81.1(2) . . ? N2_1 Sn3_1 N4_1 78.1(2) . . ? N3_1 Sn4_1 N1_1 81.9(2) . . ? N3_1 Sn4_1 N4_1 81.1(2) . . ? N1_1 Sn4_1 N4_1 81.6(2) . . ? C11_1 N1_1 Sn1_1 125.2(4) . . ? C11_1 N1_1 Sn2_1 122.2(4) . . ? Sn1_1 N1_1 Sn2_1 100.7(2) . . ? C11_1 N1_1 Sn4_1 107.5(3) . . ? Sn1_1 N1_1 Sn4_1 98.1(2) . . ? Sn2_1 N1_1 Sn4_1 97.2(2) . . ? C21_1 N2_1 Sn3_1 121.0(4) . . ? C21_1 N2_1 Sn1_1 116.3(4) . . ? Sn3_1 N2_1 Sn1_1 101.2(2) . . ? C21_1 N2_1 Sn2_1 114.9(4) . . ? Sn3_1 N2_1 Sn2_1 101.1(2) . . ? Sn1_1 N2_1 Sn2_1 99.0(2) . . ? C31_1 N3_1 Sn4_1 112.1(3) . . ? C31_1 N3_1 Sn3_1 125.2(4) . . ? Sn4_1 N3_1 Sn3_1 98.9(2) . . ? C31_1 N3_1 Sn1_1 118.4(4) . . ? Sn4_1 N3_1 Sn1_1 97.0(2) . . ? Sn3_1 N3_1 Sn1_1 100.3(2) . . ? C41_1 N4_1 Sn2_1 127.3(4) . . ? C41_1 N4_1 Sn3_1 118.0(4) . . ? Sn2_1 N4_1 Sn3_1 101.6(2) . . ? C41_1 N4_1 Sn4_1 109.9(3) . . ? Sn2_1 N4_1 Sn4_1 97.1(2) . . ? Sn3_1 N4_1 Sn4_1 97.3(2) . . ? C16_1 C11_1 C12_1 117.8(5) . . ? C16_1 C11_1 N1_1 124.8(5) . . ? C12_1 C11_1 N1_1 117.3(5) . . ? O11_1 C12_1 C13_1 126.5(6) . . ? O11_1 C12_1 C11_1 113.6(5) . . ? C13_1 C12_1 C11_1 119.9(6) . . ? C12_1 C13_1 C14_1 121.6(6) . . ? C15_1 C14_1 C13_1 117.7(6) . . ? C16_1 C15_1 O12_1 115.3(6) . . ? C16_1 C15_1 C14_1 121.9(6) . . ? O12_1 C15_1 C14_1 122.9(6) . . ? C11_1 C16_1 C15_1 121.1(6) . . ? C12_1 O11_1 C17_1 116.7(5) . . ? C15_1 O12_1 C18_1 117.9(6) . . ? C26_1 C21_1 C22_1 117.2(6) . . ? C26_1 C21_1 N2_1 123.8(6) . . ? C22_1 C21_1 N2_1 119.0(6) . . ? O21_1 C22_1 C21_1 115.3(5) . . ? O21_1 C22_1 C23_1 123.7(7) . . ? C21_1 C22_1 C23_1 121.0(7) . . ? C24_1 C23_1 C22_1 119.5(7) . . ? C25_1 C24_1 C23_1 119.9(7) . . ? C24_1 C25_1 O22_1 124.4(7) . . ? C24_1 C25_1 C26_1 120.5(8) . . ? O22_1 C25_1 C26_1 115.1(8) . . ? C21_1 C26_1 C25_1 121.9(7) . . ? C22_1 O21_1 C27_1 118.4(6) . . ? C25_1 O22_1 C28_1 117.2(7) . . ? C36_1 C31_1 N3_1 124.6(5) . . ? C36_1 C31_1 C32_1 117.2(6) . . ? N3_1 C31_1 C32_1 118.3(6) . . ? O31_1 C32_1 C33_1 124.2(6) . . ? O31_1 C32_1 C31_1 114.9(5) . . ? C33_1 C32_1 C31_1 121.0(6) . . ? C34_1 C33_1 C32_1 120.0(6) . . ? C35_1 C34_1 C33_1 120.1(6) . . ? O32_1 C35_1 C34_1 125.3(6) . . ? O32_1 C35_1 C36_1 115.0(6) . . ? C34_1 C35_1 C36_1 119.7(6) . . ? C35_1 C36_1 C31_1 121.9(6) . . ? C32_1 O31_1 C37_1 117.0(6) . . ? C35_1 O32_1 C38_1 117.4(6) . . ? C46_1 C41_1 C42_1 117.1(5) . . ? C46_1 C41_1 N4_1 124.6(6) . . ? C42_1 C41_1 N4_1 118.3(5) . . ? C43_1 C42_1 O41_1 124.6(6) . . ? C43_1 C42_1 C41_1 121.5(6) . . ? O41_1 C42_1 C41_1 113.8(5) . . ? C42_1 C43_1 C44_1 119.9(6) . . ? C45_1 C44_1 C43_1 119.4(6) . . ? C44_1 C45_1 O42_1 124.6(6) . . ? C44_1 C45_1 C46_1 120.5(6) . . ? O42_1 C45_1 C46_1 114.9(6) . . ? C41_1 C46_1 C45_1 121.5(6) . . ? C42_1 O41_1 C47_1 117.2(5) . . ? C45_1 O42_1 C48_1 117.5(5) . . ? N1_2 Sn1_2 N3_2 80.3(2) . . ? N1_2 Sn1_2 N2_2 81.0(2) . . ? N3_2 Sn1_2 N2_2 78.3(2) . . ? N2_2 Sn2_2 N4_2 80.4(2) . . ? N2_2 Sn2_2 N1_2 81.3(2) . . ? N4_2 Sn2_2 N1_2 80.0(2) . . ? N2_2 Sn3_2 N3_2 79.7(2) . . ? N2_2 Sn3_2 N4_2 79.6(2) . . ? N3_2 Sn3_2 N4_2 77.5(2) . . ? N4_2 Sn4_2 N1_2 81.1(2) . . ? N4_2 Sn4_2 N3_2 79.1(2) . . ? N1_2 Sn4_2 N3_2 80.4(2) . . ? C11_2 N1_2 Sn1_2 125.4(4) . . ? C11_2 N1_2 Sn4_2 116.3(4) . . ? Sn1_2 N1_2 Sn4_2 99.1(2) . . ? C11_2 N1_2 Sn2_2 115.0(4) . . ? Sn1_2 N1_2 Sn2_2 98.2(2) . . ? Sn4_2 N1_2 Sn2_2 98.1(2) . . ? C21_2 N2_2 Sn3_2 127.3(4) . . ? C21_2 N2_2 Sn2_2 113.1(4) . . ? Sn3_2 N2_2 Sn2_2 100.3(2) . . ? C21_2 N2_2 Sn1_2 113.4(3) . . ? Sn3_2 N2_2 Sn1_2 100.2(2) . . ? Sn2_2 N2_2 Sn1_2 97.9(2) . . ? C31_2 N3_2 Sn3_2 126.5(4) . . ? C31_2 N3_2 Sn4_2 114.7(3) . . ? Sn3_2 N3_2 Sn4_2 101.4(2) . . ? C31_2 N3_2 Sn1_2 111.4(3) . . ? Sn3_2 N3_2 Sn1_2 100.0(2) . . ? Sn4_2 N3_2 Sn1_2 98.4(2) . . ? C41_2 N4_2 Sn4_2 123.6(4) . . ? C41_2 N4_2 Sn2_2 112.9(4) . . ? Sn4_2 N4_2 Sn2_2 99.4(2) . . ? C41_2 N4_2 Sn3_2 118.2(4) . . ? Sn4_2 N4_2 Sn3_2 100.6(2) . . ? Sn2_2 N4_2 Sn3_2 97.7(2) . . ? C16_2 C11_2 N1_2 124.1(5) . . ? C16_2 C11_2 C12_2 117.3(5) . . ? N1_2 C11_2 C12_2 118.6(5) . . ? C13_2 C12_2 O11_2 125.0(6) . . ? C13_2 C12_2 C11_2 120.7(6) . . ? O11_2 C12_2 C11_2 114.3(5) . . ? C12_2 C13_2 C14_2 120.8(6) . . ? C15_2 C14_2 C13_2 118.7(6) . . ? C14_2 C15_2 C16_2 121.0(6) . . ? C14_2 C15_2 O12_2 124.0(6) . . ? C16_2 C15_2 O12_2 115.0(6) . . ? C11_2 C16_2 C15_2 121.4(6) . . ? C12_2 O11_2 C17_2 117.4(5) . . ? C15_2 O12_2 C18_2 116.7(7) . . ? C26_2 C21_2 N2_2 123.7(6) . . ? C26_2 C21_2 C22_2 117.9(6) . . ? N2_2 C21_2 C22_2 118.5(5) . . ? O21_2 C22_2 C23_2 124.6(6) . . ? O21_2 C22_2 C21_2 114.4(5) . . ? C23_2 C22_2 C21_2 121.0(6) . . ? C24_2 C23_2 C22_2 119.7(7) . . ? C25_2 C24_2 C23_2 119.8(6) . . ? C24_2 C25_2 O22_2 125.3(6) . . ? C24_2 C25_2 C26_2 120.5(7) . . ? O22_2 C25_2 C26_2 114.2(7) . . ? C21_2 C26_2 C25_2 121.1(7) . . ? C22_2 O21_2 C27_2 118.7(5) . . ? C25_2 O22_2 C28_2 116.4(7) . . ? C36_2 C31_2 N3_2 125.6(5) . . ? C36_2 C31_2 C32_2 116.9(5) . . ? N3_2 C31_2 C32_2 117.5(5) . . ? C33_2 C32_2 O31_2 125.1(5) . . ? C33_2 C32_2 C31_2 121.2(6) . . ? O31_2 C32_2 C31_2 113.8(5) . . ? C32_2 C33_2 C34_2 120.4(6) . . ? C35_2 C34_2 C33_2 119.2(6) . . ? O32_2 C35_2 C34_2 124.4(6) . . ? O32_2 C35_2 C36_2 115.1(5) . . ? C34_2 C35_2 C36_2 120.4(6) . . ? C35_2 C36_2 C31_2 121.8(5) . . ? C32_2 O31_2 C37_2 117.7(5) . . ? C35_2 O32_2 C38_2 116.9(5) . . ? C46_2 C41_2 N4_2 123.5(5) . . ? C46_2 C41_2 C42_2 118.0(5) . . ? N4_2 C41_2 C42_2 118.5(5) . . ? O41_2 C42_2 C43_2 125.6(6) . . ? O41_2 C42_2 C41_2 114.3(5) . . ? C43_2 C42_2 C41_2 120.1(6) . . ? C42_2 C43_2 C44_2 120.3(7) . . ? C45_2 C44_2 C43_2 119.6(6) . . ? C44_2 C45_2 O42_2 115.8(6) . . ? C44_2 C45_2 C46_2 120.5(7) . . ? O42_2 C45_2 C46_2 123.7(7) . . ? C41_2 C46_2 C45_2 121.5(6) . . ? C42_2 O41_2 C47_2 118.1(5) . . ? C45_2 O42_2 C48_2 115.9(6) . . ? C52 C51 C56 120.0 . . ? C52 C51 C50 119.4(14) . . ? C56 C51 C50 120.4(14) . . ? C51 C52 C53 120.0 . . ? C54 C53 C52 120.0 . . ? C55 C54 C53 120.0 . . ? C54 C55 C56 120.0 . . ? C55 C56 C51 120.0 . . ? _refine_diff_density_max 1.518 _refine_diff_density_min -0.884 _refine_diff_density_rms 0.159