#Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Anderson, Kirsty M.' 'Connelly, N.' 'Goodwin, Nicholas J.' 'Lewis, Gareth R.' 'Moreno, Maria Teresa' 'Orpen, A.' 'Wood, Andrew J.' _publ_contact_author_name 'Prof N Connelly' _publ_contact_author_address ; Prof N Connelly School of Chemistry University of Bristol Bristol BS8 1TS UNITED KINGDOM ; _publ_contact_author_email 'NEIL.CONNELLY@BRISTOL.AC.UK' data_5 _database_code_CSD 160404 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C52 H44 Cl2 Mn N O P4 Sn' _chemical_formula_weight 1067.29 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' 'P' 'P' 0.1023 0.0942 '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' 'Mn' 'Mn' 0.3368 0.7283 '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 13.344(5) _cell_length_b 18.923(6) _cell_length_c 19.166(4) _cell_angle_alpha 91.10(2) _cell_angle_beta 93.75(3) _cell_angle_gamma 96.05(3) _cell_volume 4801(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 456 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.477 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2160 _exptl_absorpt_coefficient_mu 1.067 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.754961 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _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 'Siemens CCD area detector' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 41179 _diffrn_reflns_av_R_equivalents 0.0421 _diffrn_reflns_av_sigmaI/netI 0.0624 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.50 _diffrn_reflns_theta_max 25.00 _reflns_number_total 16786 _reflns_number_gt 12070 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.0000P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16786 _refine_ls_number_parameters 1117 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0515 _refine_ls_R_factor_gt 0.0322 _refine_ls_wR_factor_ref 0.0736 _refine_ls_wR_factor_gt 0.0691 _refine_ls_goodness_of_fit_ref 0.896 _refine_ls_restrained_S_all 0.896 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sn1 Sn 0.696693(18) 0.239339(14) 0.844346(11) 0.03650(7) Uani 1 1 d . . . Cl1 Cl 0.77940(7) 0.13350(6) 0.87797(5) 0.0521(3) Uani 1 1 d . . . Cl2 Cl 0.82947(7) 0.32755(6) 0.89842(5) 0.0564(3) Uani 1 1 d . . . Mn1 Mn 0.44663(3) 0.24587(2) 1.04297(2) 0.01757(10) Uani 1 1 d . . . N1 N 0.61736(19) 0.23412(14) 0.94170(13) 0.0282(6) Uani 1 1 d . . . P1 P 0.54020(6) 0.33025(4) 1.11224(4) 0.01951(18) Uani 1 1 d . . . P2 P 0.41058(6) 0.35221(4) 1.00010(4) 0.01970(18) Uani 1 1 d . . . P3 P 0.36372(6) 0.15862(4) 0.97127(4) 0.02005(18) Uani 1 1 d . . . P4 P 0.48200(6) 0.14110(4) 1.09117(4) 0.01986(18) Uani 1 1 d . . . O1 O 0.26856(16) 0.25192(12) 1.12716(11) 0.0339(6) Uani 1 1 d . . . C1 C 0.5551(2) 0.23942(15) 0.98053(14) 0.0205(7) Uani 1 1 d . . . C2 C 0.3394(2) 0.24933(15) 1.09542(15) 0.0217(7) Uani 1 1 d . . . C3 C 0.4831(2) 0.40615(15) 1.07190(15) 0.0243(7) Uani 1 1 d . . . H3A H 0.4400 0.4283 1.1027 0.029 Uiso 1 1 calc R . . H3B H 0.5330 0.4416 1.0551 0.029 Uiso 1 1 calc R . . C4 C 0.6768(2) 0.35566(16) 1.11290(15) 0.0243(7) Uani 1 1 d . . . C5 C 0.7163(2) 0.42074(17) 1.14304(16) 0.0338(8) Uani 1 1 d . . . H5A H 0.6729 0.4511 1.1605 0.041 Uiso 1 1 calc R . . C6 C 0.8193(3) 0.4411(2) 1.14759(19) 0.0485(10) Uani 1 1 d . . . H6A H 0.8446 0.4848 1.1683 0.058 Uiso 1 1 calc R . . C7 C 0.8848(3) 0.3967(2) 1.12147(19) 0.0502(11) Uani 1 1 d . . . H7A H 0.9540 0.4103 1.1249 0.060 Uiso 1 1 calc R . . C8 C 0.8469(3) 0.3325(2) 1.09044(18) 0.0453(10) Uani 1 1 d . . . H8A H 0.8907 0.3031 1.0719 0.054 Uiso 1 1 calc R . . C9 C 0.7429(2) 0.31101(19) 1.08646(16) 0.0348(8) Uani 1 1 d . . . H9A H 0.7180 0.2671 1.0663 0.042 Uiso 1 1 calc R . . C10 C 0.5211(2) 0.33465(15) 1.20586(14) 0.0228(7) Uani 1 1 d . . . C11 C 0.5919(3) 0.30824(17) 1.25227(16) 0.0330(8) Uani 1 1 d . . . H11A H 0.6522 0.2956 1.2366 0.040 Uiso 1 1 calc R . . C12 C 0.5719(3) 0.30085(19) 1.32246(17) 0.0429(10) Uani 1 1 d . . . H12A H 0.6194 0.2835 1.3535 0.051 Uiso 1 1 calc R . . C13 C 0.4826(3) 0.31897(19) 1.34648(18) 0.0470(10) Uani 1 1 d . . . H13A H 0.4692 0.3125 1.3931 0.056 Uiso 1 1 calc R . . C14 C 0.4136(3) 0.34661(18) 1.30127(18) 0.0417(9) Uani 1 1 d . . . H14A H 0.3542 0.3601 1.3177 0.050 Uiso 1 1 calc R . . C15 C 0.4318(2) 0.35459(17) 1.23102(16) 0.0320(8) Uani 1 1 d . . . H15A H 0.3845 0.3732 1.2008 0.038 Uiso 1 1 calc R . . C16 C 0.4599(2) 0.39002(15) 0.91995(15) 0.0235(7) Uani 1 1 d . . . C17 C 0.3962(3) 0.40723(16) 0.86370(15) 0.0321(8) Uani 1 1 d . . . H17A H 0.3266 0.4019 0.8667 0.038 Uiso 1 1 calc R . . C18 C 0.4382(3) 0.43280(18) 0.80209(17) 0.0433(10) Uani 1 1 d . . . H18A H 0.3958 0.4444 0.7645 0.052 Uiso 1 1 calc R . . C19 C 0.5413(3) 0.44068(18) 0.79703(18) 0.0460(10) Uani 1 1 d . . . H19A H 0.5681 0.4583 0.7565 0.055 Uiso 1 1 calc R . . C20 C 0.6044(3) 0.42258(17) 0.85162(18) 0.0402(9) Uani 1 1 d . . . H20A H 0.6739 0.4272 0.8478 0.048 Uiso 1 1 calc R . . C21 C 0.5643(3) 0.39724(16) 0.91288(16) 0.0304(8) Uani 1 1 d . . . H21A H 0.6076 0.3849 0.9496 0.037 Uiso 1 1 calc R . . C22 C 0.2829(2) 0.37926(16) 0.99850(14) 0.0221(7) Uani 1 1 d . . . C23 C 0.2659(2) 0.44935(17) 1.01196(16) 0.0320(8) Uani 1 1 d . . . H23A H 0.3206 0.4837 1.0213 0.038 Uiso 1 1 calc R . . C24 C 0.1688(3) 0.46868(19) 1.01168(18) 0.0416(9) Uani 1 1 d . . . H24A H 0.1585 0.5155 1.0220 0.050 Uiso 1 1 calc R . . C25 C 0.0869(3) 0.4185(2) 0.99610(18) 0.0410(9) Uani 1 1 d . . . H25A H 0.0217 0.4317 0.9948 0.049 Uiso 1 1 calc R . . C26 C 0.1021(2) 0.3493(2) 0.98262(17) 0.0386(9) Uani 1 1 d . . . H26A H 0.0469 0.3155 0.9727 0.046 Uiso 1 1 calc R . . C27 C 0.2000(2) 0.32900(18) 0.98359(15) 0.0309(8) Uani 1 1 d . . . H27A H 0.2097 0.2819 0.9743 0.037 Uiso 1 1 calc R . . C28 C 0.4240(2) 0.08598(15) 1.01564(14) 0.0233(7) Uani 1 1 d . . . H28A H 0.3751 0.0480 1.0291 0.028 Uiso 1 1 calc R . . H28B H 0.4737 0.0668 0.9880 0.028 Uiso 1 1 calc R . . C29 C 0.3880(2) 0.15082(16) 0.87842(14) 0.0218(7) Uani 1 1 d . . . C30 C 0.3956(2) 0.21122(18) 0.83851(16) 0.0341(8) Uani 1 1 d . . . H30A H 0.3859 0.2549 0.8586 0.041 Uiso 1 1 calc R . . C31 C 0.4177(3) 0.2071(2) 0.76877(17) 0.0438(10) Uani 1 1 d . . . H31A H 0.4230 0.2480 0.7425 0.053 Uiso 1 1 calc R . . C32 C 0.4317(3) 0.1426(2) 0.73857(17) 0.0415(9) Uani 1 1 d . . . H32A H 0.4469 0.1398 0.6920 0.050 Uiso 1 1 calc R . . C33 C 0.4232(3) 0.08233(19) 0.77773(16) 0.0398(9) Uani 1 1 d . . . H33A H 0.4328 0.0388 0.7574 0.048 Uiso 1 1 calc R . . C34 C 0.4004(2) 0.08573(17) 0.84710(16) 0.0312(8) Uani 1 1 d . . . H34A H 0.3934 0.0445 0.8727 0.037 Uiso 1 1 calc R . . C35 C 0.2276(2) 0.13239(16) 0.97102(15) 0.0252(7) Uani 1 1 d . . . C36 C 0.1859(3) 0.10122(18) 1.02927(17) 0.0357(8) Uani 1 1 d . . . H36A H 0.2277 0.0911 1.0677 0.043 Uiso 1 1 calc R . . C37 C 0.0822(3) 0.0853(2) 1.0299(2) 0.0548(11) Uani 1 1 d . . . H37A H 0.0547 0.0637 1.0686 0.066 Uiso 1 1 calc R . . C38 C 0.0197(3) 0.1012(2) 0.9736(2) 0.0610(12) Uani 1 1 d . . . H38A H -0.0499 0.0907 0.9745 0.073 Uiso 1 1 calc R . . C39 C 0.0600(3) 0.1328(2) 0.91581(19) 0.0489(10) Uani 1 1 d . . . H39A H 0.0177 0.1441 0.8781 0.059 Uiso 1 1 calc R . . C40 C 0.1634(2) 0.14750(18) 0.91434(17) 0.0357(8) Uani 1 1 d . . . H40A H 0.1905 0.1678 0.8750 0.043 Uiso 1 1 calc R . . C41 C 0.6089(2) 0.11185(15) 1.10718(15) 0.0221(7) Uani 1 1 d . . . C42 C 0.6666(2) 0.09754(16) 1.05085(16) 0.0267(7) Uani 1 1 d . . . H42A H 0.6412 0.1041 1.0053 0.032 Uiso 1 1 calc R . . C43 C 0.7605(2) 0.07388(17) 1.06235(17) 0.0337(8) Uani 1 1 d . . . H43A H 0.7973 0.0635 1.0245 0.040 Uiso 1 1 calc R . . C44 C 0.8003(3) 0.06549(19) 1.12969(19) 0.0417(9) Uani 1 1 d . . . H44A H 0.8631 0.0489 1.1373 0.050 Uiso 1 1 calc R . . C45 C 0.7459(3) 0.08199(18) 1.18584(18) 0.0396(9) Uani 1 1 d . . . H45A H 0.7733 0.0777 1.2312 0.048 Uiso 1 1 calc R . . C46 C 0.6509(2) 0.10492(16) 1.17486(16) 0.0297(8) Uani 1 1 d . . . H46A H 0.6150 0.1157 1.2129 0.036 Uiso 1 1 calc R . . C47 C 0.4198(2) 0.10677(16) 1.16830(15) 0.0234(7) Uani 1 1 d . . . C48 C 0.3865(2) 0.03535(16) 1.17492(16) 0.0311(8) Uani 1 1 d . . . H48A H 0.3905 0.0037 1.1378 0.037 Uiso 1 1 calc R . . C49 C 0.3474(3) 0.01079(18) 1.23603(17) 0.0384(9) Uani 1 1 d . . . H49A H 0.3242 -0.0370 1.2392 0.046 Uiso 1 1 calc R . . C50 C 0.3426(2) 0.05632(18) 1.29224(17) 0.0360(9) Uani 1 1 d . . . H50A H 0.3182 0.0393 1.3338 0.043 Uiso 1 1 calc R . . C51 C 0.3744(2) 0.12751(18) 1.28631(16) 0.0344(8) Uani 1 1 d . . . H51A H 0.3708 0.1588 1.3239 0.041 Uiso 1 1 calc R . . C52 C 0.4120(2) 0.15294(17) 1.22451(15) 0.0285(8) Uani 1 1 d . . . H52A H 0.4321 0.2012 1.2208 0.034 Uiso 1 1 calc R . . Sn2 Sn 0.808132(17) 0.225918(13) 0.676607(11) 0.03379(7) Uani 1 1 d . . . Cl11 Cl 0.69632(8) 0.31424(6) 0.63518(6) 0.0660(3) Uani 1 1 d . . . Cl12 Cl 0.70609(7) 0.12315(5) 0.61859(5) 0.0537(3) Uani 1 1 d . . . Mn2 Mn 1.07062(3) 0.25666(2) 0.48408(2) 0.01807(10) Uani 1 1 d . . . N101 N 0.89566(19) 0.24415(13) 0.58452(13) 0.0276(6) Uani 1 1 d . . . P11 P 1.02925(6) 0.36171(4) 0.43894(4) 0.02090(18) Uani 1 1 d . . . P12 P 1.14224(6) 0.34350(4) 0.56060(4) 0.02067(18) Uani 1 1 d . . . P13 P 1.11879(6) 0.15141(4) 0.52321(4) 0.02034(18) Uani 1 1 d . . . P14 P 0.98523(6) 0.17159(4) 0.41237(4) 0.01967(18) Uani 1 1 d . . . O101 O 1.24998(16) 0.26195(11) 0.39957(11) 0.0319(5) Uani 1 1 d . . . C101 C 0.9601(2) 0.24968(14) 0.54600(14) 0.0197(7) Uani 1 1 d . . . C102 C 1.1793(2) 0.26032(15) 0.43176(15) 0.0219(7) Uani 1 1 d . . . C103 C 1.0795(2) 0.41552(16) 0.51801(15) 0.0254(7) Uani 1 1 d . . . H10A H 1.1269 0.4557 0.5073 0.030 Uiso 1 1 calc R . . H10B H 1.0266 0.4314 0.5448 0.030 Uiso 1 1 calc R . . C104 C 0.9022(2) 0.38977(15) 0.42162(15) 0.0224(7) Uani 1 1 d . . . C105 C 0.8693(2) 0.41563(17) 0.35739(16) 0.0324(8) Uani 1 1 d . . . H10C H 0.9111 0.4169 0.3204 0.039 Uiso 1 1 calc R . . C106 C 0.7739(3) 0.43969(19) 0.34828(18) 0.0418(9) Uani 1 1 d . . . H10D H 0.7532 0.4575 0.3054 0.050 Uiso 1 1 calc R . . C107 C 0.7106(2) 0.43725(18) 0.40201(18) 0.0388(9) Uani 1 1 d . . . H10E H 0.6479 0.4544 0.3961 0.047 Uiso 1 1 calc R . . C108 C 0.7408(2) 0.40916(17) 0.46468(18) 0.0345(8) Uani 1 1 d . . . H10F H 0.6972 0.4062 0.5007 0.041 Uiso 1 1 calc R . . C109 C 0.8348(2) 0.38537(16) 0.47475(16) 0.0274(7) Uani 1 1 d . . . H10G H 0.8536 0.3662 0.5173 0.033 Uiso 1 1 calc R . . C110 C 1.0952(2) 0.40057(16) 0.36529(15) 0.0249(7) Uani 1 1 d . . . C111 C 1.1324(2) 0.47185(17) 0.36294(17) 0.0333(8) Uani 1 1 d . . . H11B H 1.1282 0.5018 0.4015 0.040 Uiso 1 1 calc R . . C112 C 1.1756(3) 0.49889(19) 0.30377(19) 0.0449(10) Uani 1 1 d . . . H11C H 1.2016 0.5465 0.3034 0.054 Uiso 1 1 calc R . . C113 C 1.1804(3) 0.4559(2) 0.24590(19) 0.0475(10) Uani 1 1 d . . . H11D H 1.2075 0.4747 0.2059 0.057 Uiso 1 1 calc R . . C114 C 1.1454(3) 0.3853(2) 0.24680(18) 0.0413(9) Uani 1 1 d . . . H11E H 1.1495 0.3561 0.2077 0.050 Uiso 1 1 calc R . . C115 C 1.1034(2) 0.35718(17) 0.30644(15) 0.0310(8) Uani 1 1 d . . . H11F H 1.0807 0.3090 0.3071 0.037 Uiso 1 1 calc R . . C116 C 1.1108(2) 0.34278(16) 0.65205(15) 0.0240(7) Uani 1 1 d . . . C117 C 1.1280(3) 0.28331(18) 0.69014(16) 0.0367(9) Uani 1 1 d . . . H11G H 1.1590 0.2470 0.6699 0.044 Uiso 1 1 calc R . . C118 C 1.0992(3) 0.2774(2) 0.75870(18) 0.0498(10) Uani 1 1 d . . . H11H H 1.1127 0.2376 0.7841 0.060 Uiso 1 1 calc R . . C119 C 1.0515(3) 0.3292(2) 0.78881(18) 0.0539(11) Uani 1 1 d . . . H11I H 1.0316 0.3246 0.8342 0.065 Uiso 1 1 calc R . . C120 C 1.0333(3) 0.3881(2) 0.75161(18) 0.0507(11) Uani 1 1 d . . . H12B H 1.0006 0.4235 0.7721 0.061 Uiso 1 1 calc R . . C121 C 1.0630(3) 0.39591(19) 0.68359(16) 0.0374(9) Uani 1 1 d . . . H12C H 1.0509 0.4365 0.6592 0.045 Uiso 1 1 calc R . . C122 C 1.2774(2) 0.37327(16) 0.56439(15) 0.0245(7) Uani 1 1 d . . . C123 C 1.3414(2) 0.36379(17) 0.62288(17) 0.0320(8) Uani 1 1 d . . . H12D H 1.3144 0.3466 0.6635 0.038 Uiso 1 1 calc R . . C124 C 1.4446(3) 0.3796(2) 0.62137(19) 0.0435(9) Uani 1 1 d . . . H12E H 1.4868 0.3715 0.6603 0.052 Uiso 1 1 calc R . . C125 C 1.4853(3) 0.4073(2) 0.5622(2) 0.0472(10) Uani 1 1 d . . . H12F H 1.5547 0.4191 0.5618 0.057 Uiso 1 1 calc R . . C126 C 1.4233(3) 0.41764(19) 0.50357(19) 0.0416(9) Uani 1 1 d . . . H12G H 1.4510 0.4362 0.4636 0.050 Uiso 1 1 calc R . . C127 C 1.3202(2) 0.40046(16) 0.50418(16) 0.0297(8) Uani 1 1 d . . . H12H H 1.2788 0.4070 0.4644 0.036 Uiso 1 1 calc R . . C128 C 1.0462(2) 0.09702(15) 0.45246(15) 0.0256(7) Uani 1 1 d . . . H12I H 0.9978 0.0609 0.4699 0.031 Uiso 1 1 calc R . . H12J H 1.0892 0.0755 0.4211 0.031 Uiso 1 1 calc R . . C129 C 1.0824(2) 0.10918(15) 0.60491(15) 0.0230(7) Uani 1 1 d . . . C130 C 0.9809(2) 0.08822(16) 0.61502(16) 0.0297(8) Uani 1 1 d . . . H13B H 0.9319 0.0933 0.5792 0.036 Uiso 1 1 calc R . . C131 C 0.9525(3) 0.05982(17) 0.67815(18) 0.0391(9) Uani 1 1 d . . . H13C H 0.8849 0.0451 0.6840 0.047 Uiso 1 1 calc R . . C132 C 1.0247(3) 0.05353(18) 0.73222(18) 0.0461(10) Uani 1 1 d . . . H13D H 1.0057 0.0347 0.7744 0.055 Uiso 1 1 calc R . . C133 C 1.1250(3) 0.07533(18) 0.72338(17) 0.0407(9) Uani 1 1 d . . . H13E H 1.1733 0.0715 0.7600 0.049 Uiso 1 1 calc R . . C134 C 1.1545(2) 0.10303(16) 0.66028(15) 0.0289(8) Uani 1 1 d . . . H13F H 1.2223 0.1175 0.6549 0.035 Uiso 1 1 calc R . . C135 C 1.2501(2) 0.13293(16) 0.51963(15) 0.0248(7) Uani 1 1 d . . . C136 C 1.2777(2) 0.06828(17) 0.49571(16) 0.0311(8) Uani 1 1 d . . . H13G H 1.2280 0.0323 0.4798 0.037 Uiso 1 1 calc R . . C137 C 1.3791(3) 0.05710(19) 0.49542(17) 0.0393(9) Uani 1 1 d . . . H13H H 1.3966 0.0140 0.4785 0.047 Uiso 1 1 calc R . . C138 C 1.4534(3) 0.1090(2) 0.51981(17) 0.0397(9) Uani 1 1 d . . . H13I H 1.5209 0.1007 0.5203 0.048 Uiso 1 1 calc R . . C139 C 1.4276(2) 0.17350(19) 0.54359(17) 0.0360(8) Uani 1 1 d . . . H13J H 1.4777 0.2088 0.5602 0.043 Uiso 1 1 calc R . . C140 C 1.3265(2) 0.18550(18) 0.54266(16) 0.0310(8) Uani 1 1 d . . . H14B H 1.3097 0.2295 0.5577 0.037 Uiso 1 1 calc R . . C141 C 1.0064(2) 0.16999(16) 0.31941(14) 0.0236(7) Uani 1 1 d . . . C142 C 1.0956(3) 0.15206(17) 0.29397(16) 0.0339(8) Uani 1 1 d . . . H14C H 1.1430 0.1334 0.3241 0.041 Uiso 1 1 calc R . . C143 C 1.1157(3) 0.1615(2) 0.22386(18) 0.0477(10) Uani 1 1 d . . . H14D H 1.1757 0.1490 0.2074 0.057 Uiso 1 1 calc R . . C144 C 1.0458(3) 0.1896(2) 0.17958(18) 0.0531(11) Uani 1 1 d . . . H14E H 1.0592 0.1968 0.1331 0.064 Uiso 1 1 calc R . . C145 C 0.9561(3) 0.2071(2) 0.20320(17) 0.0480(10) Uani 1 1 d . . . H14F H 0.9090 0.2253 0.1725 0.058 Uiso 1 1 calc R . . C146 C 0.9358(3) 0.19770(17) 0.27314(16) 0.0359(9) Uani 1 1 d . . . H14G H 0.8754 0.2098 0.2890 0.043 Uiso 1 1 calc R . . C147 C 0.8495(2) 0.14277(16) 0.40960(14) 0.0220(7) Uani 1 1 d . . . C148 C 0.7798(2) 0.18723(17) 0.43084(15) 0.0279(8) Uani 1 1 d . . . H14H H 0.8019 0.2323 0.4497 0.034 Uiso 1 1 calc R . . C149 C 0.6771(3) 0.16422(19) 0.42382(17) 0.0388(9) Uani 1 1 d . . . H14I H 0.6308 0.1937 0.4388 0.047 Uiso 1 1 calc R . . C150 C 0.6432(3) 0.0979(2) 0.39478(17) 0.0388(9) Uani 1 1 d . . . H15B H 0.5743 0.0833 0.3890 0.047 Uiso 1 1 calc R . . C151 C 0.7123(3) 0.05374(19) 0.37448(16) 0.0369(9) Uani 1 1 d . . . H15C H 0.6899 0.0088 0.3554 0.044 Uiso 1 1 calc R . . C152 C 0.8153(2) 0.07574(17) 0.38223(15) 0.0302(8) Uani 1 1 d . . . H15D H 0.8613 0.0452 0.3689 0.036 Uiso 1 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 0.02849(14) 0.05820(18) 0.02465(13) -0.00115(11) 0.01187(10) 0.00745(12) Cl1 0.0476(6) 0.0652(7) 0.0477(6) -0.0063(5) 0.0084(5) 0.0238(5) Cl2 0.0341(5) 0.0739(8) 0.0588(6) -0.0102(5) 0.0175(5) -0.0115(5) Mn1 0.0186(2) 0.0171(3) 0.0178(2) -0.00044(19) 0.00607(19) 0.00292(19) N1 0.0243(15) 0.0344(17) 0.0273(14) -0.0010(12) 0.0116(12) 0.0041(13) P1 0.0207(4) 0.0191(4) 0.0193(4) -0.0004(3) 0.0047(3) 0.0028(3) P2 0.0208(4) 0.0180(4) 0.0211(4) -0.0003(3) 0.0043(3) 0.0038(3) P3 0.0207(4) 0.0190(4) 0.0209(4) -0.0015(3) 0.0043(3) 0.0026(3) P4 0.0232(4) 0.0177(4) 0.0194(4) 0.0008(3) 0.0058(3) 0.0030(3) O1 0.0256(13) 0.0429(15) 0.0353(13) 0.0007(11) 0.0171(11) 0.0043(11) C1 0.0235(17) 0.0177(17) 0.0203(16) 0.0011(13) 0.0035(14) 0.0004(13) C2 0.0255(18) 0.0170(17) 0.0224(16) 0.0011(13) 0.0019(14) 0.0013(14) C3 0.0265(18) 0.0209(18) 0.0258(17) -0.0010(14) 0.0047(14) 0.0018(14) C4 0.0210(17) 0.0292(19) 0.0232(16) 0.0064(14) 0.0043(13) 0.0023(14) C5 0.030(2) 0.031(2) 0.040(2) 0.0008(16) 0.0019(16) -0.0003(16) C6 0.037(2) 0.047(3) 0.057(3) 0.008(2) -0.002(2) -0.015(2) C7 0.021(2) 0.079(3) 0.048(2) 0.019(2) 0.0008(18) -0.008(2) C8 0.027(2) 0.076(3) 0.037(2) 0.009(2) 0.0062(17) 0.018(2) C9 0.0261(19) 0.048(2) 0.0312(19) 0.0010(17) 0.0033(15) 0.0085(17) C10 0.0279(18) 0.0189(17) 0.0208(16) -0.0023(13) 0.0056(14) -0.0035(14) C11 0.037(2) 0.033(2) 0.0293(18) 0.0006(15) 0.0041(16) 0.0020(16) C12 0.053(3) 0.044(2) 0.029(2) 0.0061(17) -0.0029(18) -0.0027(19) C13 0.069(3) 0.046(2) 0.0234(19) -0.0031(17) 0.014(2) -0.011(2) C14 0.050(2) 0.039(2) 0.038(2) -0.0080(17) 0.0265(19) 0.0009(19) C15 0.033(2) 0.031(2) 0.0321(19) -0.0035(15) 0.0089(16) 0.0016(16) C16 0.0347(19) 0.0161(17) 0.0210(16) -0.0007(13) 0.0098(14) 0.0041(14) C17 0.048(2) 0.0243(19) 0.0253(18) 0.0007(15) 0.0068(16) 0.0077(16) C18 0.074(3) 0.033(2) 0.0245(19) 0.0038(16) 0.0042(19) 0.013(2) C19 0.074(3) 0.030(2) 0.036(2) 0.0015(17) 0.026(2) 0.002(2) C20 0.046(2) 0.032(2) 0.043(2) 0.0015(17) 0.0216(19) -0.0039(18) C21 0.039(2) 0.0215(19) 0.0309(18) -0.0001(15) 0.0093(16) -0.0006(15) C22 0.0250(18) 0.0230(18) 0.0197(16) 0.0006(13) 0.0039(13) 0.0076(14) C23 0.032(2) 0.029(2) 0.0365(19) -0.0001(15) 0.0024(16) 0.0084(16) C24 0.042(2) 0.037(2) 0.050(2) -0.0026(18) 0.0070(18) 0.0237(19) C25 0.028(2) 0.053(3) 0.046(2) 0.0032(19) 0.0066(17) 0.0211(19) C26 0.0246(19) 0.048(2) 0.043(2) 0.0036(18) 0.0021(16) 0.0042(17) C27 0.0289(19) 0.030(2) 0.0343(19) -0.0030(15) 0.0004(15) 0.0068(16) C28 0.0284(18) 0.0173(17) 0.0249(16) -0.0027(13) 0.0041(14) 0.0043(14) C29 0.0193(16) 0.0239(18) 0.0224(16) -0.0014(14) 0.0024(13) 0.0029(14) C30 0.045(2) 0.029(2) 0.0275(18) -0.0024(15) 0.0031(16) 0.0011(17) C31 0.061(3) 0.041(2) 0.0282(19) 0.0094(17) 0.0047(18) -0.003(2) C32 0.048(2) 0.055(3) 0.0219(18) -0.0038(18) 0.0046(16) 0.004(2) C33 0.052(2) 0.043(2) 0.0267(19) -0.0102(17) 0.0036(17) 0.0161(19) C34 0.040(2) 0.028(2) 0.0270(18) 0.0001(15) -0.0001(15) 0.0081(16) C35 0.0231(17) 0.0221(18) 0.0299(18) -0.0067(14) 0.0067(14) -0.0009(14) C36 0.033(2) 0.042(2) 0.0311(19) -0.0062(16) 0.0083(16) -0.0065(17) C37 0.043(2) 0.073(3) 0.046(2) -0.006(2) 0.022(2) -0.016(2) C38 0.023(2) 0.094(4) 0.061(3) -0.018(3) 0.006(2) -0.014(2) C39 0.029(2) 0.071(3) 0.045(2) -0.008(2) -0.0016(18) 0.002(2) C40 0.028(2) 0.041(2) 0.037(2) -0.0005(17) 0.0031(16) 0.0005(17) C41 0.0230(17) 0.0163(17) 0.0274(17) 0.0011(13) 0.0056(14) 0.0016(13) C42 0.0281(18) 0.0254(19) 0.0276(17) 0.0014(14) 0.0051(15) 0.0046(15) C43 0.029(2) 0.032(2) 0.040(2) 0.0001(16) 0.0112(16) 0.0037(16) C44 0.0239(19) 0.050(2) 0.053(2) 0.0075(19) 0.0040(18) 0.0091(17) C45 0.031(2) 0.048(2) 0.038(2) 0.0072(18) -0.0073(17) 0.0029(18) C46 0.0307(19) 0.030(2) 0.0269(18) -0.0022(15) 0.0019(15) -0.0004(15) C47 0.0235(17) 0.0239(19) 0.0236(16) 0.0024(14) 0.0056(13) 0.0038(14) C48 0.042(2) 0.0224(19) 0.0300(18) 0.0020(15) 0.0103(16) 0.0044(16) C49 0.053(2) 0.023(2) 0.039(2) 0.0082(16) 0.0115(18) -0.0027(17) C50 0.038(2) 0.043(2) 0.0272(18) 0.0101(17) 0.0132(16) 0.0010(18) C51 0.042(2) 0.035(2) 0.0275(18) 0.0001(16) 0.0124(16) 0.0049(17) C52 0.034(2) 0.0259(19) 0.0262(17) 0.0003(14) 0.0077(15) 0.0014(15) Sn2 0.02993(14) 0.04729(16) 0.02643(13) 0.00520(11) 0.01338(10) 0.00687(11) Cl11 0.0572(7) 0.0746(8) 0.0782(8) 0.0267(6) 0.0323(6) 0.0405(6) Cl12 0.0452(6) 0.0533(7) 0.0568(6) 0.0187(5) -0.0062(5) -0.0191(5) Mn2 0.0192(2) 0.0168(3) 0.0192(2) -0.00033(19) 0.00659(19) 0.00344(19) N101 0.0270(16) 0.0280(16) 0.0293(15) 0.0015(12) 0.0111(13) 0.0039(12) P11 0.0221(4) 0.0172(4) 0.0242(4) 0.0009(3) 0.0068(3) 0.0026(3) P12 0.0219(4) 0.0192(4) 0.0217(4) -0.0016(3) 0.0053(3) 0.0039(3) P13 0.0225(4) 0.0190(4) 0.0207(4) -0.0004(3) 0.0046(3) 0.0058(3) P14 0.0221(4) 0.0179(4) 0.0197(4) 0.0003(3) 0.0051(3) 0.0031(3) O101 0.0242(13) 0.0382(14) 0.0352(13) -0.0012(11) 0.0153(11) 0.0044(11) C101 0.0265(18) 0.0120(16) 0.0205(16) -0.0019(12) 0.0004(14) 0.0028(13) C102 0.0267(18) 0.0155(17) 0.0237(16) -0.0006(13) 0.0019(14) 0.0030(14) C103 0.0263(18) 0.0206(18) 0.0307(18) -0.0024(14) 0.0085(14) 0.0058(14) C104 0.0228(17) 0.0123(16) 0.0327(18) -0.0021(13) 0.0055(14) 0.0022(13) C105 0.0290(19) 0.039(2) 0.0304(19) 0.0004(16) 0.0053(15) 0.0055(16) C106 0.032(2) 0.054(3) 0.039(2) 0.0058(18) -0.0046(17) 0.0100(18) C107 0.0210(19) 0.040(2) 0.055(2) -0.0016(19) -0.0005(17) 0.0067(16) C108 0.030(2) 0.028(2) 0.046(2) -0.0030(17) 0.0140(17) 0.0054(16) C109 0.0279(19) 0.0225(18) 0.0330(18) 0.0019(14) 0.0072(15) 0.0047(15) C110 0.0203(17) 0.0249(19) 0.0305(18) 0.0079(14) 0.0056(14) 0.0032(14) C111 0.037(2) 0.0212(19) 0.043(2) 0.0025(16) 0.0114(17) 0.0023(16) C112 0.047(2) 0.031(2) 0.058(3) 0.015(2) 0.014(2) -0.0025(18) C113 0.044(2) 0.055(3) 0.045(2) 0.022(2) 0.0216(19) 0.001(2) C114 0.043(2) 0.046(3) 0.036(2) 0.0063(18) 0.0158(17) 0.0043(19) C115 0.035(2) 0.028(2) 0.0304(18) 0.0050(15) 0.0071(15) 0.0018(16) C116 0.0233(17) 0.0259(19) 0.0220(16) -0.0055(14) 0.0038(13) -0.0012(14) C117 0.052(2) 0.033(2) 0.0263(18) -0.0009(16) 0.0071(17) 0.0065(18) C118 0.063(3) 0.056(3) 0.031(2) 0.0091(19) 0.0035(19) 0.006(2) C119 0.051(3) 0.086(3) 0.025(2) -0.001(2) 0.0132(18) 0.006(2) C120 0.050(3) 0.070(3) 0.035(2) -0.015(2) 0.0128(19) 0.018(2) C121 0.045(2) 0.040(2) 0.0295(19) -0.0058(16) 0.0031(17) 0.0142(18) C122 0.0234(17) 0.0192(18) 0.0306(18) -0.0083(14) 0.0061(14) -0.0001(14) C123 0.0250(19) 0.039(2) 0.0330(19) -0.0056(16) 0.0038(15) 0.0054(16) C124 0.029(2) 0.056(3) 0.045(2) -0.0126(19) -0.0020(18) 0.0086(18) C125 0.020(2) 0.060(3) 0.060(3) -0.020(2) 0.0092(19) -0.0011(18) C126 0.037(2) 0.044(2) 0.045(2) -0.0099(18) 0.0202(18) -0.0033(18) C127 0.0269(19) 0.028(2) 0.0334(19) -0.0065(15) 0.0057(15) -0.0020(15) C128 0.0319(19) 0.0196(18) 0.0260(17) -0.0031(14) 0.0053(14) 0.0045(14) C129 0.0319(19) 0.0145(17) 0.0243(16) -0.0016(13) 0.0082(14) 0.0075(14) C130 0.038(2) 0.0205(18) 0.0322(18) 0.0008(15) 0.0068(16) 0.0065(15) C131 0.048(2) 0.029(2) 0.043(2) 0.0084(17) 0.0213(19) 0.0022(17) C132 0.077(3) 0.035(2) 0.030(2) 0.0104(17) 0.020(2) 0.015(2) C133 0.061(3) 0.036(2) 0.0273(19) 0.0025(16) 0.0020(18) 0.017(2) C134 0.036(2) 0.0262(19) 0.0259(17) -0.0008(14) 0.0029(15) 0.0119(15) C135 0.0260(18) 0.0284(19) 0.0221(16) 0.0026(14) 0.0080(14) 0.0091(15) C136 0.036(2) 0.027(2) 0.0327(19) 0.0021(15) 0.0071(16) 0.0111(16) C137 0.045(2) 0.039(2) 0.040(2) 0.0013(17) 0.0143(18) 0.0240(19) C138 0.032(2) 0.052(3) 0.041(2) 0.0091(19) 0.0127(17) 0.0211(19) C139 0.0256(19) 0.042(2) 0.041(2) 0.0021(17) 0.0036(16) 0.0029(17) C140 0.0300(19) 0.030(2) 0.0351(19) -0.0014(15) 0.0066(15) 0.0126(16) C141 0.0270(18) 0.0227(18) 0.0196(16) -0.0021(13) 0.0040(14) -0.0048(14) C142 0.034(2) 0.037(2) 0.0305(19) -0.0016(16) 0.0097(16) -0.0006(16) C143 0.049(2) 0.058(3) 0.037(2) -0.0049(19) 0.023(2) -0.002(2) C144 0.064(3) 0.069(3) 0.0214(19) -0.0004(19) 0.014(2) -0.020(2) C145 0.053(3) 0.058(3) 0.028(2) 0.0162(18) -0.0030(19) -0.012(2) C146 0.034(2) 0.039(2) 0.0330(19) 0.0063(16) 0.0042(16) -0.0016(17) C147 0.0233(17) 0.0245(19) 0.0186(15) 0.0049(13) 0.0052(13) 0.0015(14) C148 0.0262(18) 0.0278(19) 0.0300(18) 0.0033(15) 0.0026(15) 0.0029(15) C149 0.030(2) 0.047(2) 0.042(2) 0.0119(18) 0.0102(17) 0.0103(18) C150 0.025(2) 0.053(3) 0.037(2) 0.0077(18) 0.0018(16) -0.0065(18) C151 0.033(2) 0.041(2) 0.0339(19) -0.0009(17) 0.0050(16) -0.0086(17) C152 0.033(2) 0.028(2) 0.0292(18) -0.0026(15) 0.0070(15) -0.0010(16) _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 N1 2.204(3) . ? Sn1 Cl1 2.4631(13) . ? Sn1 Cl2 2.4636(14) . ? Mn1 C2 1.808(3) . ? Mn1 C1 1.949(3) . ? Mn1 P1 2.2699(12) . ? Mn1 P3 2.2732(12) . ? Mn1 P2 2.2742(11) . ? Mn1 P4 2.2841(11) . ? N1 C1 1.162(3) . ? P1 C10 1.831(3) . ? P1 C4 1.835(3) . ? P1 C3 1.854(3) . ? P2 C22 1.829(3) . ? P2 C16 1.838(3) . ? P2 C3 1.853(3) . ? P3 C35 1.832(3) . ? P3 C29 1.836(3) . ? P3 C28 1.857(3) . ? P4 C47 1.839(3) . ? P4 C41 1.844(3) . ? P4 C28 1.846(3) . ? O1 C2 1.162(3) . ? C4 C5 1.387(4) . ? C4 C9 1.396(4) . ? C5 C6 1.386(4) . ? C6 C7 1.383(5) . ? C7 C8 1.374(5) . ? C8 C9 1.401(4) . ? C10 C11 1.393(4) . ? C10 C15 1.399(4) . ? C11 C12 1.395(4) . ? C12 C13 1.379(5) . ? C13 C14 1.374(5) . ? C14 C15 1.392(4) . ? C16 C17 1.393(4) . ? C16 C21 1.402(4) . ? C17 C18 1.412(4) . ? C18 C19 1.378(5) . ? C19 C20 1.371(5) . ? C20 C21 1.395(4) . ? C22 C23 1.391(4) . ? C22 C27 1.391(4) . ? C23 C24 1.384(4) . ? C24 C25 1.383(5) . ? C25 C26 1.367(5) . ? C26 C27 1.400(4) . ? C29 C30 1.386(4) . ? C29 C34 1.390(4) . ? C30 C31 1.390(4) . ? C31 C32 1.377(5) . ? C32 C33 1.376(5) . ? C33 C34 1.385(4) . ? C35 C40 1.392(4) . ? C35 C36 1.393(4) . ? C36 C37 1.386(5) . ? C37 C38 1.379(5) . ? C38 C39 1.381(5) . ? C39 C40 1.381(4) . ? C41 C46 1.393(4) . ? C41 C42 1.405(4) . ? C42 C43 1.381(4) . ? C43 C44 1.381(4) . ? C44 C45 1.385(5) . ? C45 C46 1.388(4) . ? C47 C48 1.388(4) . ? C47 C52 1.390(4) . ? C48 C49 1.382(4) . ? C49 C50 1.376(4) . ? C50 C51 1.378(4) . ? C51 C52 1.391(4) . ? Sn2 N101 2.192(3) . ? Sn2 Cl12 2.4563(13) . ? Sn2 Cl11 2.4641(13) . ? Mn2 C102 1.813(3) . ? Mn2 C101 1.948(3) . ? Mn2 P14 2.2588(12) . ? Mn2 P12 2.2711(12) . ? Mn2 P13 2.2818(11) . ? Mn2 P11 2.2891(11) . ? N101 C101 1.168(3) . ? P11 C110 1.837(3) . ? P11 C104 1.841(3) . ? P11 C103 1.857(3) . ? P12 C122 1.828(3) . ? P12 C116 1.829(3) . ? P12 C103 1.849(3) . ? P13 C135 1.827(3) . ? P13 C129 1.842(3) . ? P13 C128 1.844(3) . ? P14 C141 1.822(3) . ? P14 C147 1.833(3) . ? P14 C128 1.856(3) . ? O101 C102 1.158(3) . ? C104 C105 1.394(4) . ? C104 C109 1.400(4) . ? C105 C106 1.398(4) . ? C106 C107 1.373(5) . ? C107 C108 1.376(4) . ? C108 C109 1.381(4) . ? C110 C111 1.390(4) . ? C110 C115 1.399(4) . ? C111 C112 1.388(4) . ? C112 C113 1.372(5) . ? C113 C114 1.369(5) . ? C114 C115 1.395(4) . ? C116 C117 1.384(4) . ? C116 C121 1.395(4) . ? C117 C118 1.396(4) . ? C118 C119 1.363(5) . ? C119 C120 1.370(5) . ? C120 C121 1.393(4) . ? C122 C123 1.391(4) . ? C122 C127 1.404(4) . ? C123 C124 1.381(4) . ? C124 C125 1.378(5) . ? C125 C126 1.381(5) . ? C126 C127 1.381(4) . ? C129 C130 1.397(4) . ? C129 C134 1.400(4) . ? C130 C131 1.392(4) . ? C131 C132 1.384(5) . ? C132 C133 1.380(5) . ? C133 C134 1.392(4) . ? C135 C140 1.391(4) . ? C135 C136 1.392(4) . ? C136 C137 1.392(4) . ? C137 C138 1.372(5) . ? C138 C139 1.380(5) . ? C139 C140 1.391(4) . ? C141 C142 1.387(4) . ? C141 C146 1.401(4) . ? C142 C143 1.399(4) . ? C143 C144 1.375(5) . ? C144 C145 1.377(5) . ? C145 C146 1.396(4) . ? C147 C152 1.383(4) . ? C147 C148 1.394(4) . ? C148 C149 1.390(4) . ? C149 C150 1.381(5) . ? C150 C151 1.378(5) . ? C151 C152 1.391(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Sn1 Cl1 89.98(7) . . ? N1 Sn1 Cl2 91.10(8) . . ? Cl1 Sn1 Cl2 96.34(5) . . ? C2 Mn1 C1 175.65(13) . . ? C2 Mn1 P1 91.47(10) . . ? C1 Mn1 P1 92.50(9) . . ? C2 Mn1 P3 92.38(10) . . ? C1 Mn1 P3 83.71(9) . . ? P1 Mn1 P3 175.80(3) . . ? C2 Mn1 P2 86.96(10) . . ? C1 Mn1 P2 92.42(9) . . ? P1 Mn1 P2 74.02(4) . . ? P3 Mn1 P2 107.86(4) . . ? C2 Mn1 P4 91.20(10) . . ? C1 Mn1 P4 89.56(9) . . ? P1 Mn1 P4 104.10(4) . . ? P3 Mn1 P4 74.14(4) . . ? P2 Mn1 P4 177.32(3) . . ? C1 N1 Sn1 160.4(2) . . ? C10 P1 C4 100.91(14) . . ? C10 P1 C3 107.12(14) . . ? C4 P1 C3 104.40(14) . . ? C10 P1 Mn1 119.52(10) . . ? C4 P1 Mn1 127.21(11) . . ? C3 P1 Mn1 95.06(10) . . ? C22 P2 C16 103.22(14) . . ? C22 P2 C3 105.30(14) . . ? C16 P2 C3 104.31(14) . . ? C22 P2 Mn1 121.59(10) . . ? C16 P2 Mn1 124.03(10) . . ? C3 P2 Mn1 94.94(10) . . ? C35 P3 C29 102.85(14) . . ? C35 P3 C28 105.24(14) . . ? C29 P3 C28 106.34(13) . . ? C35 P3 Mn1 123.28(10) . . ? C29 P3 Mn1 121.97(10) . . ? C28 P3 Mn1 94.29(10) . . ? C47 P4 C41 101.09(13) . . ? C47 P4 C28 106.36(14) . . ? C41 P4 C28 104.81(13) . . ? C47 P4 Mn1 121.47(10) . . ? C41 P4 Mn1 125.90(10) . . ? C28 P4 Mn1 94.22(9) . . ? N1 C1 Mn1 177.6(3) . . ? O1 C2 Mn1 177.8(3) . . ? P2 C3 P1 95.09(14) . . ? C5 C4 C9 118.7(3) . . ? C5 C4 P1 118.7(2) . . ? C9 C4 P1 122.5(3) . . ? C6 C5 C4 121.0(3) . . ? C7 C6 C5 120.2(4) . . ? C8 C7 C6 119.6(3) . . ? C7 C8 C9 120.6(4) . . ? C4 C9 C8 119.9(3) . . ? C11 C10 C15 119.1(3) . . ? C11 C10 P1 118.3(2) . . ? C15 C10 P1 122.0(2) . . ? C10 C11 C12 119.6(3) . . ? C13 C12 C11 120.9(3) . . ? C14 C13 C12 119.7(3) . . ? C13 C14 C15 120.5(3) . . ? C14 C15 C10 120.1(3) . . ? C17 C16 C21 118.6(3) . . ? C17 C16 P2 122.0(2) . . ? C21 C16 P2 119.3(2) . . ? C16 C17 C18 119.6(3) . . ? C19 C18 C17 120.7(3) . . ? C20 C19 C18 120.2(3) . . ? C19 C20 C21 119.9(3) . . ? C20 C21 C16 121.1(3) . . ? C23 C22 C27 118.6(3) . . ? C23 C22 P2 121.6(2) . . ? C27 C22 P2 119.8(2) . . ? C24 C23 C22 120.9(3) . . ? C25 C24 C23 120.1(3) . . ? C26 C25 C24 119.9(3) . . ? C25 C26 C27 120.5(3) . . ? C22 C27 C26 120.0(3) . . ? P4 C28 P3 95.79(14) . . ? C30 C29 C34 118.9(3) . . ? C30 C29 P3 119.5(2) . . ? C34 C29 P3 121.6(2) . . ? C29 C30 C31 120.6(3) . . ? C32 C31 C30 120.1(3) . . ? C33 C32 C31 119.6(3) . . ? C32 C33 C34 120.8(3) . . ? C33 C34 C29 120.0(3) . . ? C40 C35 C36 118.9(3) . . ? C40 C35 P3 120.4(2) . . ? C36 C35 P3 120.6(2) . . ? C37 C36 C35 120.0(3) . . ? C38 C37 C36 120.3(3) . . ? C37 C38 C39 120.2(4) . . ? C40 C39 C38 119.7(3) . . ? C39 C40 C35 120.9(3) . . ? C46 C41 C42 118.3(3) . . ? C46 C41 P4 121.3(2) . . ? C42 C41 P4 120.4(2) . . ? C43 C42 C41 120.7(3) . . ? C42 C43 C44 120.4(3) . . ? C43 C44 C45 119.6(3) . . ? C44 C45 C46 120.5(3) . . ? C45 C46 C41 120.5(3) . . ? C48 C47 C52 118.3(3) . . ? C48 C47 P4 122.6(2) . . ? C52 C47 P4 119.0(2) . . ? C49 C48 C47 120.8(3) . . ? C50 C49 C48 120.7(3) . . ? C49 C50 C51 119.2(3) . . ? C50 C51 C52 120.4(3) . . ? C47 C52 C51 120.5(3) . . ? N101 Sn2 Cl12 91.50(8) . . ? N101 Sn2 Cl11 89.64(7) . . ? Cl12 Sn2 Cl11 95.45(5) . . ? C102 Mn2 C101 175.60(12) . . ? C102 Mn2 P14 91.47(10) . . ? C101 Mn2 P14 90.20(9) . . ? C102 Mn2 P12 93.84(10) . . ? C101 Mn2 P12 84.60(9) . . ? P14 Mn2 P12 174.54(3) . . ? C102 Mn2 P13 86.21(9) . . ? C101 Mn2 P13 90.33(9) . . ? P14 Mn2 P13 74.27(4) . . ? P12 Mn2 P13 107.36(4) . . ? C102 Mn2 P11 90.14(9) . . ? C101 Mn2 P11 93.37(9) . . ? P14 Mn2 P11 104.86(4) . . ? P12 Mn2 P11 73.87(4) . . ? P13 Mn2 P11 176.21(3) . . ? C101 N101 Sn2 164.3(2) . . ? C110 P11 C104 101.42(13) . . ? C110 P11 C103 106.45(14) . . ? C104 P11 C103 103.23(13) . . ? C110 P11 Mn2 120.28(10) . . ? C104 P11 Mn2 127.72(10) . . ? C103 P11 Mn2 94.23(10) . . ? C122 P12 C116 104.42(14) . . ? C122 P12 C103 105.49(14) . . ? C116 P12 C103 107.42(14) . . ? C122 P12 Mn2 121.85(10) . . ? C116 P12 Mn2 120.33(10) . . ? C103 P12 Mn2 95.04(10) . . ? C135 P13 C129 102.40(13) . . ? C135 P13 C128 106.36(14) . . ? C129 P13 C128 105.33(14) . . ? C135 P13 Mn2 119.94(10) . . ? C129 P13 Mn2 125.40(10) . . ? C128 P13 Mn2 94.69(10) . . ? C141 P14 C147 100.70(13) . . ? C141 P14 C128 107.52(14) . . ? C147 P14 C128 104.76(14) . . ? C141 P14 Mn2 119.96(10) . . ? C147 P14 Mn2 126.44(10) . . ? C128 P14 Mn2 95.13(10) . . ? N101 C101 Mn2 177.8(3) . . ? O101 C102 Mn2 178.4(3) . . ? P12 C103 P11 95.39(14) . . ? C105 C104 C109 117.9(3) . . ? C105 C104 P11 122.9(2) . . ? C109 C104 P11 119.3(2) . . ? C104 C105 C106 120.4(3) . . ? C107 C106 C105 120.6(3) . . ? C106 C107 C108 119.4(3) . . ? C107 C108 C109 120.9(3) . . ? C108 C109 C104 120.8(3) . . ? C111 C110 C115 117.9(3) . . ? C111 C110 P11 123.6(2) . . ? C115 C110 P11 118.4(2) . . ? C112 C111 C110 120.8(3) . . ? C113 C112 C111 120.4(3) . . ? C114 C113 C112 120.2(3) . . ? C113 C114 C115 119.9(3) . . ? C114 C115 C110 120.8(3) . . ? C117 C116 C121 118.3(3) . . ? C117 C116 P12 117.8(2) . . ? C121 C116 P12 123.6(2) . . ? C116 C117 C118 120.6(3) . . ? C119 C118 C117 120.7(4) . . ? C118 C119 C120 119.5(3) . . ? C119 C120 C121 120.9(4) . . ? C120 C121 C116 120.0(3) . . ? C123 C122 C127 118.3(3) . . ? C123 C122 P12 122.3(2) . . ? C127 C122 P12 119.2(2) . . ? C124 C123 C122 120.9(3) . . ? C125 C124 C123 120.1(3) . . ? C124 C125 C126 120.2(3) . . ? C127 C126 C125 120.0(3) . . ? C126 C127 C122 120.5(3) . . ? P13 C128 P14 95.60(14) . . ? C130 C129 C134 118.6(3) . . ? C130 C129 P13 120.5(2) . . ? C134 C129 P13 120.7(2) . . ? C131 C130 C129 120.7(3) . . ? C132 C131 C130 120.1(3) . . ? C133 C132 C131 119.9(3) . . ? C132 C133 C134 120.6(3) . . ? C133 C134 C129 120.1(3) . . ? C140 C135 C136 118.1(3) . . ? C140 C135 P13 118.7(2) . . ? C136 C135 P13 123.2(3) . . ? C137 C136 C135 120.4(3) . . ? C138 C137 C136 120.7(3) . . ? C137 C138 C139 119.8(3) . . ? C138 C139 C140 119.8(3) . . ? C139 C140 C135 121.2(3) . . ? C142 C141 C146 118.5(3) . . ? C142 C141 P14 122.7(2) . . ? C146 C141 P14 118.1(2) . . ? C141 C142 C143 121.3(3) . . ? C144 C143 C142 119.1(4) . . ? C143 C144 C145 120.8(3) . . ? C144 C145 C146 120.1(3) . . ? C145 C146 C141 120.1(3) . . ? C152 C147 C148 119.2(3) . . ? C152 C147 P14 118.5(2) . . ? C148 C147 P14 122.3(2) . . ? C149 C148 C147 119.9(3) . . ? C150 C149 C148 120.6(3) . . ? C151 C150 C149 119.4(3) . . ? C150 C151 C152 120.5(3) . . ? C147 C152 C151 120.3(3) . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.772 _refine_diff_density_min -0.754 _refine_diff_density_rms 0.077 data_5+ _database_code_CSD 160405 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C52 H44 Cl2 F6 Mn N O P5 Sn' _chemical_formula_weight 1212.26 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' 'F' 'F' 0.0171 0.0103 '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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn' 'Mn' 0.3368 0.7283 '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 Orthorhombic _symmetry_space_group_name_H-M Pna2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 22.507(3) _cell_length_b 11.769(3) _cell_length_c 19.066(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5046.9(19) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 102 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.595 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2436 _exptl_absorpt_coefficient_mu 1.072 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.672033 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _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 'Siemens CCD Area Detector' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 26110 _diffrn_reflns_av_R_equivalents 0.0959 _diffrn_reflns_av_sigmaI/netI 0.0942 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.81 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7908 _reflns_number_gt 5748 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Siemens, 1995b)' _computing_cell_refinement 'SAINT (Siemens, 1995b)' _computing_data_reduction 'SAINT (Siemens, 1995b)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Siemens, 1995a)' _computing_publication_material 'SHELXTL (Siemens, 1995a)' _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^)+(0.1279P)^2^+3.3389P] 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 0.02(4) _refine_ls_number_reflns 7908 _refine_ls_number_parameters 641 _refine_ls_number_restraints 13 _refine_ls_R_factor_all 0.1050 _refine_ls_R_factor_gt 0.0711 _refine_ls_wR_factor_ref 0.2058 _refine_ls_wR_factor_gt 0.1875 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sn1 Sn 0.02423(4) -1.08407(8) 0.08029(7) 0.0510(3) Uani 1 1 d . . . Cl1 Cl 0.0124(2) -1.0292(4) 0.2026(2) 0.0695(13) Uani 1 1 d . . . Cl2 Cl 0.11078(15) -1.2011(3) 0.10444(18) 0.0411(8) Uani 1 1 d . . . Mn1 Mn 0.16721(6) -0.75551(12) -0.01539(9) 0.0145(3) Uani 1 1 d . . . P1 P 0.24126(11) -0.8275(2) 0.05905(14) 0.0168(6) Uani 1 1 d . . . P2 P 0.20986(11) -0.9119(2) -0.07269(15) 0.0168(6) Uani 1 1 d . . . P3 P 0.08833(11) -0.6984(2) -0.08711(15) 0.0162(6) Uani 1 1 d . . . P4 P 0.12546(11) -0.5956(2) 0.03914(16) 0.0180(6) Uani 1 1 d . . . O1 O 0.2529(3) -0.5981(7) -0.0839(5) 0.0299(19) Uani 1 1 d . . . N1 N 0.0844(4) -0.9295(7) 0.0597(5) 0.021(2) Uani 1 1 d . . . C1 C 0.1136(5) -0.8644(10) 0.0319(6) 0.022(3) Uani 1 1 d . . . C2 C 0.2203(5) -0.6578(9) -0.0578(6) 0.018(2) Uani 1 1 d . . . C3 C 0.2445(4) -0.9626(9) 0.0085(5) 0.017(2) Uani 1 1 d . . . H3A H 0.2850 -0.9881 0.0010 0.020 Uiso 1 1 calc R . . H3B H 0.2216 -1.0226 0.0305 0.020 Uiso 1 1 calc R . . C4 C 0.3164(4) -0.7716(9) 0.0615(6) 0.020(2) Uani 1 1 d . . . C5 C 0.3262(4) -0.6547(9) 0.0606(6) 0.022(2) Uani 1 1 d . . . H5A H 0.2945 -0.6059 0.0518 0.027 Uiso 1 1 calc R . . C6 C 0.3820(5) -0.6100(10) 0.0727(8) 0.038(3) Uani 1 1 d . . . H6A H 0.3878 -0.5318 0.0721 0.046 Uiso 1 1 calc R . . C7 C 0.4294(5) -0.6819(12) 0.0856(7) 0.040(3) Uani 1 1 d . . . H7A H 0.4668 -0.6523 0.0957 0.048 Uiso 1 1 calc R . . C8 C 0.4206(4) -0.7999(10) 0.0835(7) 0.032(2) Uani 1 1 d . . . H8A H 0.4529 -0.8480 0.0902 0.039 Uiso 1 1 calc R . . C9 C 0.3639(4) -0.8472(11) 0.0714(7) 0.032(2) Uani 1 1 d . . . H9A H 0.3582 -0.9254 0.0701 0.039 Uiso 1 1 calc R . . C10 C 0.2251(4) -0.8530(9) 0.1490(6) 0.018(2) Uani 1 1 d U . . C11 C 0.1919(5) -0.9448(9) 0.1737(7) 0.026(3) Uani 1 1 d . . . H11A H 0.1792 -1.0006 0.1426 0.031 Uiso 1 1 calc R . . C12 C 0.1778(5) -0.9535(12) 0.2441(7) 0.033(3) Uani 1 1 d . . . H12A H 0.1555 -1.0149 0.2596 0.040 Uiso 1 1 calc R . . C13 C 0.1963(7) -0.8729(13) 0.2917(8) 0.050(4) Uani 1 1 d . . . H13A H 0.1863 -0.8798 0.3389 0.060 Uiso 1 1 calc R . . C14 C 0.2293(6) -0.7835(12) 0.2695(6) 0.039(3) Uani 1 1 d . . . H14A H 0.2412 -0.7287 0.3016 0.046 Uiso 1 1 calc R . . C15 C 0.2454(5) -0.7726(10) 0.1998(7) 0.029(3) Uani 1 1 d . . . H15A H 0.2695 -0.7126 0.1859 0.035 Uiso 1 1 calc R . . C16 C 0.2679(4) -0.8867(9) -0.1364(6) 0.018(2) Uani 1 1 d . . . C17 C 0.2641(5) -0.8001(9) -0.1841(6) 0.021(2) Uani 1 1 d . . . H17A H 0.2320 -0.7507 -0.1817 0.025 Uiso 1 1 calc R . . C18 C 0.3057(6) -0.7836(11) -0.2348(7) 0.033(3) Uani 1 1 d . . . H18A H 0.3021 -0.7234 -0.2662 0.039 Uiso 1 1 calc R . . C19 C 0.3549(5) -0.8594(12) -0.2396(7) 0.036(3) Uani 1 1 d . . . H19A H 0.3842 -0.8495 -0.2735 0.044 Uiso 1 1 calc R . . C20 C 0.3578(5) -0.9504(10) -0.1910(7) 0.032(3) Uani 1 1 d . . . H20A H 0.3888 -1.0024 -0.1940 0.039 Uiso 1 1 calc R . . C21 C 0.3167(5) -0.9625(10) -0.1409(7) 0.026(3) Uani 1 1 d . . . H21A H 0.3202 -1.0214 -0.1087 0.032 Uiso 1 1 calc R . . C22 C 0.1681(4) -1.0254(9) -0.1131(6) 0.022(3) Uani 1 1 d . . . C23 C 0.1403(5) -1.1120(10) -0.0695(7) 0.034(3) Uani 1 1 d . . . H23 H 0.1454 -1.1145 -0.0211 0.041 Uiso 1 1 calc R . . C24 C 0.1047(7) -1.1923(11) -0.1061(10) 0.059(5) Uani 1 1 d . . . H24A H 0.0865 -1.2498 -0.0804 0.071 Uiso 1 1 calc R . . C25 C 0.0959(7) -1.1891(14) -0.1776(8) 0.049(4) Uani 1 1 d U . . H25A H 0.0721 -1.2438 -0.1987 0.059 Uiso 1 1 calc R . . C26 C 0.1218(6) -1.1062(11) -0.2183(8) 0.040(3) Uani 1 1 d . . . H26A H 0.1152 -1.1028 -0.2664 0.048 Uiso 1 1 calc R . . C27 C 0.1588(5) -1.0263(10) -0.1842(7) 0.029(3) Uani 1 1 d . . . H27A H 0.1777 -0.9716 -0.2115 0.035 Uiso 1 1 calc R . . C28 C 0.0741(4) -0.5688(9) -0.0363(6) 0.021(2) Uani 1 1 d . . . H28A H 0.0329 -0.5635 -0.0214 0.025 Uiso 1 1 calc R . . H28B H 0.0849 -0.5009 -0.0622 0.025 Uiso 1 1 calc R . . C29 C 0.1053(4) -0.6592(9) -0.1769(6) 0.019(2) Uani 1 1 d . . . C30 C 0.0936(5) -0.7361(10) -0.2322(7) 0.031(3) Uani 1 1 d . . . H30A H 0.0723 -0.8022 -0.2228 0.037 Uiso 1 1 calc R . . C31 C 0.1125(6) -0.7159(11) -0.2985(7) 0.036(3) Uani 1 1 d . . . H31A H 0.1035 -0.7674 -0.3340 0.043 Uiso 1 1 calc R . . C32 C 0.1448(6) -0.6200(11) -0.3139(7) 0.036(3) Uani 1 1 d . . . H32A H 0.1589 -0.6080 -0.3592 0.043 Uiso 1 1 calc R . . C33 C 0.1564(6) -0.5408(12) -0.2610(7) 0.037(3) Uani 1 1 d . . . H33A H 0.1768 -0.4741 -0.2710 0.045 Uiso 1 1 calc R . . C34 C 0.1371(5) -0.5632(10) -0.1942(7) 0.028(3) Uani 1 1 d . . . H34A H 0.1458 -0.5112 -0.1589 0.034 Uiso 1 1 calc R . . C35 C 0.0198(4) -0.7777(9) -0.0928(6) 0.019(2) Uani 1 1 d . . . C36 C -0.0357(4) -0.7221(11) -0.0937(7) 0.032(3) Uani 1 1 d . . . H36A H -0.0376 -0.6435 -0.0899 0.038 Uiso 1 1 calc R . . C37 C -0.0876(5) -0.7860(11) -0.1003(6) 0.030(3) Uani 1 1 d . . . H37A H -0.1242 -0.7495 -0.1024 0.036 Uiso 1 1 calc R . . C38 C -0.0851(5) -0.9043(12) -0.1038(6) 0.034(3) Uani 1 1 d . . . H38A H -0.1200 -0.9466 -0.1057 0.040 Uiso 1 1 calc R . . C39 C -0.0307(5) -0.9578(9) -0.1042(6) 0.029(3) Uani 1 1 d . . . H39A H -0.0295 -1.0364 -0.1085 0.035 Uiso 1 1 calc R . . C40 C 0.0225(4) -0.8979(9) -0.0986(6) 0.023(3) Uani 1 1 d . . . H40A H 0.0588 -0.9356 -0.0986 0.027 Uiso 1 1 calc R . . C41 C 0.1760(4) -0.4767(8) 0.0500(6) 0.021(3) Uani 1 1 d . . . C42 C 0.1912(6) -0.4082(10) -0.0064(7) 0.032(3) Uani 1 1 d . . . H42A H 0.1711 -0.4149 -0.0488 0.038 Uiso 1 1 calc R . . C43 C 0.2381(7) -0.3271(11) 0.0015(8) 0.048(4) Uani 1 1 d . . . H43A H 0.2478 -0.2780 -0.0350 0.058 Uiso 1 1 calc R . . C44 C 0.2691(6) -0.3234(11) 0.0657(9) 0.047(4) Uani 1 1 d . . . H44A H 0.3009 -0.2734 0.0705 0.056 Uiso 1 1 calc R . . C45 C 0.2538(5) -0.3917(12) 0.1214(8) 0.045(4) Uani 1 1 d . . . H45A H 0.2739 -0.3860 0.1639 0.054 Uiso 1 1 calc R . . C46 C 0.2069(5) -0.4710(9) 0.1131(7) 0.026(3) Uani 1 1 d . . . H46A H 0.1969 -0.5192 0.1499 0.032 Uiso 1 1 calc R . . C47 C 0.0800(4) -0.5970(8) 0.1191(6) 0.017(2) Uani 1 1 d . . . C48 C 0.0827(5) -0.6872(9) 0.1649(6) 0.022(3) Uani 1 1 d . . . H48A H 0.1075 -0.7485 0.1555 0.027 Uiso 1 1 calc R . . C49 C 0.0482(5) -0.6858(10) 0.2252(7) 0.028(3) Uani 1 1 d . . . H49A H 0.0477 -0.7478 0.2554 0.033 Uiso 1 1 calc R . . C50 C 0.0133(5) -0.5867(12) 0.2400(8) 0.039(3) Uani 1 1 d . . . H50A H -0.0087 -0.5821 0.2813 0.046 Uiso 1 1 calc R . . C51 C 0.0127(5) -0.5001(10) 0.1935(7) 0.031(3) Uani 1 1 d . . . H51A H -0.0110 -0.4370 0.2025 0.038 Uiso 1 1 calc R . . C52 C 0.0456(5) -0.5028(10) 0.1341(7) 0.025(3) Uani 1 1 d . . . H52A H 0.0451 -0.4414 0.1035 0.030 Uiso 1 1 calc R . . P5 P -0.07512(15) -1.3238(3) -0.0308(2) 0.0307(8) Uani 1 1 d . . . F1 F -0.0912(5) -1.2053(9) -0.0001(9) 0.114(5) Uani 1 1 d . A . F2 F -0.0619(5) -1.4392(9) -0.0601(10) 0.123(6) Uani 1 1 d . A . F3 F -0.1327(12) -1.379(2) 0.0043(13) 0.107(7) Uani 0.64(2) 1 d P A 1 F4 F -0.0276(11) -1.2565(18) -0.0745(12) 0.107(7) Uani 0.64(2) 1 d P A 1 F5 F -0.0347(18) -1.3407(17) 0.0312(18) 0.123(12) Uani 0.64(2) 1 d P A 1 F6 F -0.1159(9) -1.3054(13) -0.0999(10) 0.070(6) Uani 0.64(2) 1 d P A 1 F3' F -0.1405(10) -1.341(3) -0.031(3) 0.100(16) Uani 0.36(2) 1 d P A 2 F4' F -0.0048(9) -1.317(3) -0.016(3) 0.100(16) Uani 0.36 1 d P A 2 F5' F -0.072(3) -1.340(10) 0.033(5) 0.29(7) Uani 0.36(2) 1 d P A 2 F6' F -0.074(4) -1.313(5) -0.097(4) 0.22(4) Uani 0.36(2) 1 d P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sn1 0.0419(5) 0.0362(5) 0.0751(8) 0.0047(6) -0.0028(6) -0.0068(4) Cl1 0.071(3) 0.083(3) 0.054(3) 0.016(2) 0.034(2) 0.007(2) Cl2 0.0533(19) 0.0193(15) 0.051(2) 0.0059(14) -0.0060(16) 0.0057(14) Mn1 0.0118(6) 0.0110(7) 0.0207(8) 0.0005(6) -0.0009(6) 0.0002(6) P1 0.0153(12) 0.0153(13) 0.0199(16) -0.0027(11) -0.0002(11) 0.0016(10) P2 0.0133(13) 0.0147(14) 0.0225(16) -0.0001(12) 0.0010(12) 0.0005(10) P3 0.0143(13) 0.0135(13) 0.0209(15) 0.0005(11) -0.0021(11) 0.0015(10) P4 0.0153(13) 0.0140(14) 0.0248(16) -0.0017(12) 0.0000(12) 0.0010(10) O1 0.025(4) 0.026(5) 0.038(5) 0.000(4) 0.009(4) -0.007(4) N1 0.020(4) 0.018(5) 0.026(6) 0.001(4) 0.001(4) -0.001(4) C1 0.017(5) 0.022(6) 0.028(7) -0.004(5) -0.003(5) 0.015(5) C2 0.020(5) 0.015(6) 0.021(6) -0.009(5) -0.004(5) 0.002(5) C3 0.015(5) 0.020(6) 0.016(6) -0.002(4) 0.005(4) 0.003(4) C4 0.019(5) 0.021(6) 0.019(6) -0.004(5) 0.000(4) -0.003(4) C5 0.020(5) 0.021(6) 0.025(7) 0.000(5) -0.007(5) 0.003(4) C6 0.041(7) 0.027(7) 0.046(8) -0.019(6) 0.001(7) -0.011(5) C7 0.015(6) 0.066(9) 0.038(8) 0.009(7) 0.000(6) -0.002(6) C8 0.014(3) 0.044(5) 0.039(5) 0.013(5) -0.014(4) 0.005(3) C9 0.014(3) 0.044(5) 0.039(5) 0.013(5) -0.014(4) 0.005(3) C10 0.018(2) 0.018(2) 0.019(2) -0.0003(10) -0.0003(10) 0.0006(10) C11 0.019(5) 0.013(6) 0.045(8) 0.006(5) -0.003(5) -0.006(4) C12 0.029(7) 0.048(9) 0.023(7) 0.004(6) -0.001(6) -0.004(6) C13 0.058(9) 0.047(9) 0.044(10) 0.008(7) 0.020(8) -0.006(8) C14 0.053(8) 0.046(9) 0.017(7) -0.010(6) 0.004(6) -0.019(7) C15 0.040(7) 0.022(6) 0.026(7) -0.008(5) 0.003(6) -0.006(5) C16 0.013(5) 0.017(6) 0.025(6) 0.000(5) 0.001(5) -0.001(4) C17 0.027(6) 0.016(6) 0.022(6) 0.001(5) -0.006(5) 0.007(5) C18 0.035(7) 0.033(8) 0.030(8) -0.002(5) 0.009(6) -0.002(6) C19 0.028(7) 0.056(9) 0.025(7) 0.000(6) 0.017(5) 0.003(6) C20 0.028(6) 0.029(7) 0.040(8) -0.006(6) 0.006(6) 0.014(5) C21 0.022(6) 0.016(6) 0.041(8) 0.010(5) 0.005(5) 0.005(5) C22 0.016(5) 0.015(6) 0.035(7) 0.006(5) -0.008(5) -0.001(4) C23 0.036(7) 0.020(6) 0.046(8) 0.001(6) -0.010(6) -0.010(5) C24 0.056(9) 0.020(8) 0.101(15) 0.008(8) -0.006(9) -0.005(7) C25 0.049(4) 0.049(4) 0.050(4) -0.0004(10) -0.0007(10) -0.0004(10) C26 0.044(8) 0.039(8) 0.038(8) -0.010(6) -0.021(6) 0.011(6) C27 0.018(6) 0.019(6) 0.050(9) -0.005(6) -0.001(6) 0.004(5) C28 0.013(5) 0.015(5) 0.034(7) -0.008(5) -0.004(5) 0.004(4) C29 0.010(5) 0.019(6) 0.029(7) 0.011(5) -0.004(5) 0.003(4) C30 0.026(6) 0.023(7) 0.043(8) 0.004(6) 0.007(6) 0.006(5) C31 0.041(8) 0.035(8) 0.030(8) -0.013(6) 0.001(6) 0.015(6) C32 0.040(7) 0.037(8) 0.029(8) 0.021(6) 0.017(6) 0.014(6) C33 0.038(7) 0.035(8) 0.039(9) 0.015(6) 0.000(6) 0.001(6) C34 0.023(6) 0.032(7) 0.029(7) 0.001(5) -0.003(5) 0.004(5) C35 0.012(5) 0.020(6) 0.025(6) 0.002(5) -0.010(4) -0.003(4) C36 0.010(5) 0.036(7) 0.049(9) 0.004(6) 0.001(5) -0.002(5) C37 0.020(6) 0.039(8) 0.030(7) 0.000(6) -0.002(5) -0.005(5) C38 0.018(6) 0.062(10) 0.020(7) -0.001(6) -0.003(5) -0.010(6) C39 0.045(7) 0.007(5) 0.033(8) 0.005(5) -0.008(6) -0.002(5) C40 0.009(5) 0.028(6) 0.031(7) -0.008(5) -0.005(5) -0.005(4) C41 0.008(5) 0.010(5) 0.046(8) -0.016(5) 0.002(5) 0.000(4) C42 0.038(7) 0.024(6) 0.034(8) -0.003(6) 0.002(6) -0.006(5) C43 0.056(9) 0.029(8) 0.060(11) 0.000(7) 0.021(8) -0.024(7) C44 0.044(8) 0.028(7) 0.069(11) -0.014(7) 0.025(9) -0.007(6) C45 0.021(6) 0.057(10) 0.058(10) -0.035(8) -0.003(6) -0.006(6) C46 0.019(6) 0.020(6) 0.040(8) -0.007(5) 0.011(5) 0.000(5) C47 0.015(5) 0.010(5) 0.027(6) -0.013(5) -0.003(4) 0.002(4) C48 0.013(5) 0.020(6) 0.033(7) -0.005(5) -0.009(5) -0.005(4) C49 0.025(6) 0.021(7) 0.037(8) -0.008(5) 0.007(6) -0.002(5) C50 0.025(7) 0.046(9) 0.045(8) -0.021(7) 0.014(6) -0.013(6) C51 0.022(6) 0.018(6) 0.055(9) -0.014(6) 0.009(6) 0.003(5) C52 0.024(6) 0.015(6) 0.037(8) -0.002(5) -0.001(5) -0.005(5) P5 0.0281(17) 0.0248(17) 0.039(2) -0.0042(15) 0.0038(17) -0.0082(14) F1 0.081(8) 0.061(7) 0.200(15) -0.078(9) 0.019(8) -0.002(6) F2 0.063(7) 0.049(6) 0.257(18) -0.092(9) -0.026(8) 0.018(5) F3 0.128(14) 0.093(11) 0.100(13) 0.001(9) 0.063(11) -0.073(10) F4 0.128(14) 0.093(11) 0.100(13) 0.001(9) 0.063(11) -0.073(10) F5 0.13(2) 0.064(13) 0.17(3) 0.025(14) -0.13(2) -0.013(14) F6 0.096(15) 0.040(9) 0.076(13) 0.017(8) -0.059(12) -0.007(9) F3' 0.005(8) 0.072(19) 0.22(4) -0.10(2) 0.009(15) -0.012(9) F4' 0.005(8) 0.072(19) 0.22(4) -0.10(2) 0.009(15) -0.012(9) F5' 0.08(4) 0.54(18) 0.25(9) 0.20(10) -0.05(5) 0.02(6) F6' 0.33(10) 0.12(5) 0.22(7) 0.04(4) -0.23(8) 0.00(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 Sn1 N1 2.303(9) . ? Sn1 Cl2 2.429(3) . ? Sn1 Cl1 2.431(5) . ? Mn1 C2 1.845(11) . ? Mn1 C1 1.977(12) . ? Mn1 P3 2.338(3) . ? Mn1 P2 2.346(3) . ? Mn1 P1 2.346(3) . ? Mn1 P4 2.347(3) . ? P1 C10 1.778(11) . ? P1 C4 1.814(10) . ? P1 C3 1.862(10) . ? P2 C22 1.806(11) . ? P2 C16 1.807(10) . ? P2 C3 1.832(11) . ? P3 C35 1.806(10) . ? P3 C29 1.811(11) . ? P3 C28 1.835(10) . ? P4 C41 1.817(10) . ? P4 C47 1.835(11) . ? P4 C28 1.872(11) . ? O1 C2 1.132(13) . ? N1 C1 1.140(14) . ? C4 C5 1.395(14) . ? C4 C9 1.403(15) . ? C5 C6 1.381(15) . ? C6 C7 1.383(17) . ? C7 C8 1.405(18) . ? C8 C9 1.411(15) . ? C10 C11 1.396(15) . ? C10 C15 1.429(16) . ? C11 C12 1.381(17) . ? C12 C13 1.38(2) . ? C13 C14 1.355(19) . ? C14 C15 1.381(17) . ? C16 C17 1.369(15) . ? C16 C21 1.418(15) . ? C17 C18 1.359(16) . ? C18 C19 1.425(18) . ? C19 C20 1.417(18) . ? C20 C21 1.335(17) . ? C22 C27 1.371(17) . ? C22 C23 1.457(16) . ? C23 C24 1.421(19) . ? C24 C25 1.38(2) . ? C25 C26 1.38(2) . ? C26 C27 1.413(17) . ? C29 C34 1.379(16) . ? C29 C30 1.415(17) . ? C30 C31 1.354(18) . ? C31 C32 1.375(19) . ? C32 C33 1.40(2) . ? C33 C34 1.371(18) . ? C35 C36 1.409(15) . ? C35 C40 1.422(15) . ? C36 C37 1.396(16) . ? C37 C38 1.395(18) . ? C38 C39 1.376(17) . ? C39 C40 1.394(15) . ? C41 C42 1.384(17) . ? C41 C46 1.390(16) . ? C42 C43 1.431(17) . ? C43 C44 1.41(2) . ? C44 C45 1.38(2) . ? C45 C46 1.417(17) . ? C47 C48 1.376(16) . ? C47 C52 1.383(15) . ? C48 C49 1.385(16) . ? C49 C50 1.435(17) . ? C50 C51 1.35(2) . ? C51 C52 1.351(17) . ? P5 F5' 1.23(8) . ? P5 F6' 1.26(7) . ? P5 F3' 1.48(2) . ? P5 F2 1.498(9) . ? P5 F5 1.50(2) . ? P5 F1 1.557(10) . ? P5 F4 1.569(14) . ? P5 F3 1.597(18) . ? P5 F4' 1.61(2) . ? P5 F6 1.617(17) . ? F1 F5' 1.76(9) . ? F2 F6' 1.66(5) . ? 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 Sn1 Cl2 90.5(2) . . ? N1 Sn1 Cl1 91.0(3) . . ? Cl2 Sn1 Cl1 93.29(14) . . ? C2 Mn1 C1 177.2(5) . . ? C2 Mn1 P3 93.2(3) . . ? C1 Mn1 P3 89.5(3) . . ? C2 Mn1 P2 91.2(3) . . ? C1 Mn1 P2 87.2(3) . . ? P3 Mn1 P2 105.34(11) . . ? C2 Mn1 P1 91.7(3) . . ? C1 Mn1 P1 85.6(3) . . ? P3 Mn1 P1 174.80(12) . . ? P2 Mn1 P1 72.95(10) . . ? C2 Mn1 P4 87.3(3) . . ? C1 Mn1 P4 94.3(3) . . ? P3 Mn1 P4 73.96(11) . . ? P2 Mn1 P4 178.29(13) . . ? P1 Mn1 P4 107.88(12) . . ? C10 P1 C4 103.1(5) . . ? C10 P1 C3 111.3(5) . . ? C4 P1 C3 106.7(5) . . ? C10 P1 Mn1 119.9(4) . . ? C4 P1 Mn1 123.1(4) . . ? C3 P1 Mn1 91.4(3) . . ? C22 P2 C16 102.2(5) . . ? C22 P2 C3 109.8(5) . . ? C16 P2 C3 108.2(5) . . ? C22 P2 Mn1 124.6(4) . . ? C16 P2 Mn1 118.6(4) . . ? C3 P2 Mn1 92.2(3) . . ? C35 P3 C29 104.7(5) . . ? C35 P3 C28 108.2(5) . . ? C29 P3 C28 108.8(5) . . ? C35 P3 Mn1 122.3(4) . . ? C29 P3 Mn1 117.7(3) . . ? C28 P3 Mn1 93.7(3) . . ? C41 P4 C47 105.2(5) . . ? C41 P4 C28 110.1(5) . . ? C47 P4 C28 107.1(5) . . ? C41 P4 Mn1 114.7(3) . . ? C47 P4 Mn1 125.7(3) . . ? C28 P4 Mn1 92.5(3) . . ? C1 N1 Sn1 161.7(9) . . ? N1 C1 Mn1 177.7(9) . . ? O1 C2 Mn1 179.8(11) . . ? P2 C3 P1 98.1(5) . . ? C5 C4 C9 120.5(9) . . ? C5 C4 P1 120.4(8) . . ? C9 C4 P1 118.8(8) . . ? C6 C5 C4 121.2(10) . . ? C5 C6 C7 119.8(11) . . ? C6 C7 C8 119.4(11) . . ? C7 C8 C9 121.5(10) . . ? C4 C9 C8 117.4(11) . . ? C11 C10 C15 117.2(11) . . ? C11 C10 P1 124.4(9) . . ? C15 C10 P1 118.4(9) . . ? C12 C11 C10 120.4(11) . . ? C13 C12 C11 121.3(13) . . ? C14 C13 C12 119.7(14) . . ? C13 C14 C15 121.0(12) . . ? C14 C15 C10 120.3(11) . . ? C17 C16 C21 118.5(10) . . ? C17 C16 P2 121.5(8) . . ? C21 C16 P2 119.8(8) . . ? C18 C17 C16 122.4(11) . . ? C17 C18 C19 119.3(12) . . ? C20 C19 C18 118.0(11) . . ? C21 C20 C19 121.0(11) . . ? C20 C21 C16 120.8(11) . . ? C27 C22 C23 119.5(10) . . ? C27 C22 P2 120.4(8) . . ? C23 C22 P2 119.9(9) . . ? C24 C23 C22 115.4(13) . . ? C25 C24 C23 123.2(14) . . ? C26 C25 C24 121.0(15) . . ? C25 C26 C27 117.6(13) . . ? C22 C27 C26 123.2(12) . . ? P3 C28 P4 99.0(5) . . ? C34 C29 C30 116.4(11) . . ? C34 C29 P3 123.0(9) . . ? C30 C29 P3 120.1(8) . . ? C31 C30 C29 121.6(12) . . ? C30 C31 C32 120.6(12) . . ? C31 C32 C33 119.6(12) . . ? C34 C33 C32 118.8(12) . . ? C33 C34 C29 123.0(12) . . ? C36 C35 C40 119.9(9) . . ? C36 C35 P3 121.1(8) . . ? C40 C35 P3 119.0(7) . . ? C37 C36 C35 119.5(11) . . ? C38 C37 C36 120.6(11) . . ? C39 C38 C37 119.6(11) . . ? C38 C39 C40 122.1(11) . . ? C39 C40 C35 118.3(9) . . ? C42 C41 C46 121.3(10) . . ? C42 C41 P4 121.0(9) . . ? C46 C41 P4 116.6(8) . . ? C41 C42 C43 119.3(12) . . ? C44 C43 C42 118.5(12) . . ? C45 C44 C43 121.8(12) . . ? C44 C45 C46 119.1(14) . . ? C41 C46 C45 120.0(12) . . ? C48 C47 C52 120.9(10) . . ? C48 C47 P4 120.5(8) . . ? C52 C47 P4 118.5(9) . . ? C47 C48 C49 119.4(10) . . ? C48 C49 C50 118.7(12) . . ? C51 C50 C49 119.3(12) . . ? C52 C51 C50 121.7(11) . . ? C51 C52 C47 119.9(11) . . ? F5' P5 F6' 174(5) . . ? F5' P5 F3' 92(4) . . ? F6' P5 F3' 92(4) . . ? F5' P5 F2 102(5) . . ? F6' P5 F2 74(3) . . ? F3' P5 F2 94.2(12) . . ? F5' P5 F5 34(3) . . ? F6' P5 F5 141(4) . . ? F3' P5 F5 125(3) . . ? F2 P5 F5 93.0(13) . . ? F5' P5 F1 78(5) . . ? F6' P5 F1 107(3) . . ? F3' P5 F1 83.8(12) . . ? F2 P5 F1 177.9(7) . . ? F5 P5 F1 87.9(12) . . ? F5' P5 F4 124(4) . . ? F6' P5 F4 54(4) . . ? F3' P5 F4 138(3) . . ? F2 P5 F4 97.3(11) . . ? F5 P5 F4 94.1(16) . . ? F1 P5 F4 84.5(10) . . ? F5' P5 F3 64(4) . . ? F6' P5 F3 118(4) . . ? F3' P5 F3 31(2) . . ? F2 P5 F3 86.9(12) . . ? F5 P5 F3 96(2) . . ? F1 P5 F3 91.1(11) . . ? F4 P5 F3 168.7(17) . . ? F5' P5 F4' 77(3) . . ? F6' P5 F4' 98(4) . . ? F3' P5 F4' 169(3) . . ? F2 P5 F4' 85.0(10) . . ? F5 P5 F4' 44(2) . . ? F1 P5 F4' 96.9(10) . . ? F4 P5 F4' 53(2) . . ? F3 P5 F4' 138(3) . . ? F5' P5 F6 149(3) . . ? F6' P5 F6 36(4) . . ? F3' P5 F6 57(2) . . ? F2 P5 F6 86.1(9) . . ? F5 P5 F6 177(2) . . ? F1 P5 F6 93.1(9) . . ? F4 P5 F6 83.5(14) . . ? F3 P5 F6 86.3(12) . . ? F4' P5 F6 134(2) . . ? P5 F1 F5' 43(4) . . ? P5 F2 F6' 47(3) . . ? P5 F5' F1 60(4) . . ? P5 F6' F2 60(2) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.883 _refine_diff_density_min -1.853 _refine_diff_density_rms 0.150 data_7.CH2Cl2 _database_code_CSD 160406 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C93 H76 Cl6 Mn2 N2 O10 P6 Sn' _chemical_formula_weight 2008.65 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' 'P' 'P' 0.1023 0.0942 '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' 'Mn' 'Mn' 0.3368 0.7283 '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 11.5812(13) _cell_length_b 46.353(6) _cell_length_c 17.523(2) _cell_angle_alpha 90.00 _cell_angle_beta 94.354(13) _cell_angle_gamma 90.00 _cell_volume 9379.7(19) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 307 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.422 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4080 _exptl_absorpt_coefficient_mu 0.860 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.749688 _exptl_absorpt_correction_T_max 0.962306 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _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 'Siemens CCD Area Detector' _diffrn_measurement_method '\w rotation with narrow frame' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 49052 _diffrn_reflns_av_R_equivalents 0.0836 _diffrn_reflns_av_sigmaI/netI 0.1042 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -54 _diffrn_reflns_limit_k_max 55 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.76 _diffrn_reflns_theta_max 25.00 _reflns_number_total 16469 _reflns_number_gt 10520 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Siemens, 1995b)' _computing_cell_refinement 'SAINT (Siemens, 1995b)' _computing_data_reduction 'SAINT (Siemens, 1995b)' _computing_structure_solution 'SHELXTL (Siemens, 1995a)' _computing_structure_refinement 'SHELXTL (Siemens, 1995a)' _computing_molecular_graphics 'SHELXTL (Siemens, 1995a)' _computing_publication_material 'SHELXTL (Siemens, 1995a)' _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^)+(0.0326P)^2^+0.8916P] 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 16469 _refine_ls_number_parameters 1104 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1115 _refine_ls_R_factor_gt 0.0574 _refine_ls_wR_factor_ref 0.1054 _refine_ls_wR_factor_gt 0.0904 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.052 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sn1 Sn -0.54046(3) 0.640928(7) 0.78230(2) 0.02250(10) Uani 1 1 d . . . Cl1 Cl -0.69203(11) 0.65685(3) 0.69002(7) 0.0319(3) Uani 1 1 d . . . Cl2 Cl -0.38727(12) 0.62397(3) 0.87182(8) 0.0359(3) Uani 1 1 d . . . Cl3 Cl -0.40877(11) 0.64388(3) 0.68311(8) 0.0370(3) Uani 1 1 d . . . Cl4 Cl -0.67666(11) 0.63803(3) 0.87939(7) 0.0365(3) Uani 1 1 d . . . Mn1 Mn -0.45764(6) 0.744132(15) 0.89009(4) 0.02017(18) Uani 1 1 d . . . Mn2 Mn -0.70703(6) 0.540081(15) 0.70678(4) 0.02006(18) Uani 1 1 d . . . P1 P -0.39565(11) 0.78170(3) 0.96824(7) 0.0225(3) Uani 1 1 d . . . P2 P -0.36185(12) 0.72482(3) 0.99813(7) 0.0240(3) Uani 1 1 d . . . P3 P -0.54514(11) 0.77026(3) 0.79804(8) 0.0226(3) Uani 1 1 d . . . P4 P -0.86944(11) 0.56175(3) 0.65076(8) 0.0228(3) Uani 1 1 d . . . P5 P -0.82714(11) 0.50408(3) 0.66019(8) 0.0240(3) Uani 1 1 d . . . P6 P -0.56394(11) 0.51218(3) 0.74966(8) 0.0226(3) Uani 1 1 d . . . O1 O -0.5072(3) 0.80379(6) 0.79785(18) 0.0254(8) Uani 1 1 d . . . O2 O -0.6821(3) 0.77614(6) 0.79494(19) 0.0279(8) Uani 1 1 d . . . O3 O -0.5398(3) 0.76053(7) 0.70884(18) 0.0265(8) Uani 1 1 d . . . O4 O -0.2333(3) 0.73840(8) 0.8194(2) 0.0358(9) Uani 1 1 d . . . O5 O -0.6788(3) 0.73438(8) 0.9635(2) 0.0413(10) Uani 1 1 d . . . O6 O -0.4375(3) 0.51893(7) 0.72006(18) 0.0276(8) Uani 1 1 d . . . O7 O -0.5265(3) 0.50576(7) 0.83858(18) 0.0282(8) Uani 1 1 d . . . O8 O -0.5847(3) 0.48005(7) 0.7160(2) 0.0318(9) Uani 1 1 d . . . O9 O -0.8343(3) 0.54303(8) 0.8491(2) 0.0356(9) Uani 1 1 d . . . O10 O -0.5865(3) 0.54345(8) 0.5624(2) 0.0389(10) Uani 1 1 d . . . N1 N -0.5053(3) 0.68473(9) 0.8149(2) 0.0265(10) Uani 1 1 d . . . N2 N -0.5808(4) 0.59704(9) 0.7516(2) 0.0269(10) Uani 1 1 d . . . C1 C -0.4892(4) 0.70718(11) 0.8425(3) 0.0226(12) Uani 1 1 d . . . C2 C -0.6281(4) 0.57542(11) 0.7361(3) 0.0216(12) Uani 1 1 d . . . C3 C -0.3579(4) 0.75865(10) 1.0529(3) 0.0249(12) Uani 1 1 d . . . H3A H -0.2802 0.7629 1.0777 0.030 Uiso 1 1 calc R . . H3B H -0.4168 0.7593 1.0909 0.030 Uiso 1 1 calc R . . C4 C -0.2612(4) 0.80087(9) 0.9509(3) 0.0251(12) Uani 1 1 d . . . C5 C -0.1770(4) 0.80707(10) 1.0097(3) 0.0302(13) Uani 1 1 d . . . H5A H -0.1889 0.8017 1.0609 0.036 Uiso 1 1 calc R . . C6 C -0.0756(5) 0.82119(11) 0.9936(3) 0.0370(14) Uani 1 1 d . . . H6A H -0.0188 0.8256 1.0339 0.044 Uiso 1 1 calc R . . C7 C -0.0572(5) 0.82876(11) 0.9191(4) 0.0403(15) Uani 1 1 d . . . H7A H 0.0126 0.8381 0.9081 0.048 Uiso 1 1 calc R . . C8 C -0.1403(5) 0.82269(11) 0.8611(3) 0.0385(14) Uani 1 1 d . . . H8A H -0.1280 0.8281 0.8101 0.046 Uiso 1 1 calc R . . C9 C -0.2416(4) 0.80882(10) 0.8765(3) 0.0310(13) Uani 1 1 d . . . H9A H -0.2983 0.8047 0.8359 0.037 Uiso 1 1 calc R . . C10 C -0.4922(4) 0.80913(10) 1.0024(3) 0.0243(12) Uani 1 1 d . . . C11 C -0.4524(4) 0.82922(10) 1.0575(3) 0.0316(13) Uani 1 1 d . . . H11A H -0.3731 0.8294 1.0760 0.038 Uiso 1 1 calc R . . C12 C -0.5292(5) 0.84892(11) 1.0853(3) 0.0356(14) Uani 1 1 d . . . H12A H -0.5020 0.8624 1.1233 0.043 Uiso 1 1 calc R . . C13 C -0.6445(5) 0.84926(11) 1.0585(3) 0.0364(15) Uani 1 1 d . . . H13A H -0.6959 0.8629 1.0781 0.044 Uiso 1 1 calc R . . C14 C -0.6846(5) 0.82982(11) 1.0035(3) 0.0356(14) Uani 1 1 d . . . H14A H -0.7637 0.8300 0.9848 0.043 Uiso 1 1 calc R . . C15 C -0.6082(5) 0.80965(10) 0.9751(3) 0.0308(13) Uani 1 1 d . . . H15A H -0.6358 0.7963 0.9369 0.037 Uiso 1 1 calc R . . C16 C -0.2137(4) 0.71260(10) 0.9916(3) 0.0272(12) Uani 1 1 d . . . C17 C -0.1986(5) 0.68513(11) 0.9595(3) 0.0404(15) Uani 1 1 d . . . H17A H -0.2635 0.6732 0.9457 0.048 Uiso 1 1 calc R . . C18 C -0.0874(6) 0.67574(14) 0.9485(3) 0.0551(18) Uani 1 1 d . . . H18A H -0.0769 0.6571 0.9276 0.066 Uiso 1 1 calc R . . C19 C 0.0088(6) 0.69277(16) 0.9670(3) 0.0574(19) Uani 1 1 d . . . H19A H 0.0842 0.6859 0.9590 0.069 Uiso 1 1 calc R . . C20 C -0.0066(5) 0.72008(14) 0.9974(3) 0.0470(16) Uani 1 1 d . . . H20A H 0.0584 0.7322 1.0096 0.056 Uiso 1 1 calc R . . C21 C -0.1164(5) 0.72960(11) 1.0099(3) 0.0333(13) Uani 1 1 d . . . H21A H -0.1259 0.7482 1.0315 0.040 Uiso 1 1 calc R . . C22 C -0.4228(5) 0.69753(10) 1.0580(3) 0.0286(13) Uani 1 1 d . . . C23 C -0.4949(5) 0.67644(12) 1.0276(3) 0.0481(17) Uani 1 1 d . . . H23A H -0.5165 0.6764 0.9742 0.058 Uiso 1 1 calc R . . C24 C -0.5369(7) 0.65508(14) 1.0738(4) 0.072(2) Uani 1 1 d . . . H24A H -0.5852 0.6402 1.0518 0.086 Uiso 1 1 calc R . . C25 C -0.5086(6) 0.65550(14) 1.1512(4) 0.062(2) Uani 1 1 d . . . H25A H -0.5382 0.6411 1.1831 0.075 Uiso 1 1 calc R . . C26 C -0.4374(6) 0.67678(13) 1.1826(3) 0.059(2) Uani 1 1 d . . . H26A H -0.4179 0.6771 1.2363 0.070 Uiso 1 1 calc R . . C27 C -0.3940(5) 0.69774(12) 1.1364(3) 0.0443(16) Uani 1 1 d . . . H27A H -0.3442 0.7123 1.1584 0.053 Uiso 1 1 calc R . . C28 C -0.3202(4) 0.74219(10) 0.8439(3) 0.0227(12) Uani 1 1 d . . . C29 C -0.5941(5) 0.73921(10) 0.9360(3) 0.0268(12) Uani 1 1 d . . . C30 C -0.5708(4) 0.82647(11) 0.7596(3) 0.0311(13) Uani 1 1 d . . . C31 C -0.5933(6) 0.82703(12) 0.6811(3) 0.0522(18) Uani 1 1 d . . . H31A H -0.5681 0.8118 0.6502 0.063 Uiso 1 1 calc R . . C32 C -0.6537(7) 0.85044(14) 0.6483(4) 0.070(2) Uani 1 1 d . . . H32A H -0.6704 0.8511 0.5944 0.084 Uiso 1 1 calc R . . C33 C -0.6891(6) 0.87247(13) 0.6930(4) 0.063(2) Uani 1 1 d . . . H33A H -0.7307 0.8883 0.6702 0.075 Uiso 1 1 calc R . . C34 C -0.6647(6) 0.87153(12) 0.7696(4) 0.0526(18) Uani 1 1 d . . . H34A H -0.6886 0.8871 0.8002 0.063 Uiso 1 1 calc R . . C35 C -0.6062(5) 0.84869(11) 0.8046(3) 0.0400(15) Uani 1 1 d . . . H35A H -0.5906 0.8482 0.8586 0.048 Uiso 1 1 calc R . . C36 C -0.7740(4) 0.75656(11) 0.7925(3) 0.0260(12) Uani 1 1 d . . . C37 C -0.7702(4) 0.72923(11) 0.7620(3) 0.0273(13) Uani 1 1 d . . . H37A H -0.7008 0.7219 0.7437 0.033 Uiso 1 1 calc R . . C38 C -0.8702(4) 0.71264(11) 0.7587(3) 0.0338(14) Uani 1 1 d . . . H38A H -0.8694 0.6936 0.7384 0.041 Uiso 1 1 calc R . . C39 C -0.9708(5) 0.72357(12) 0.7846(4) 0.0490(17) Uani 1 1 d . . . H39A H -1.0397 0.7124 0.7803 0.059 Uiso 1 1 calc R . . C40 C -0.9718(5) 0.75054(12) 0.8166(4) 0.0515(18) Uani 1 1 d . . . H40A H -1.0407 0.7577 0.8359 0.062 Uiso 1 1 calc R . . C41 C -0.8730(4) 0.76722(11) 0.8207(3) 0.0338(14) Uani 1 1 d . . . H41A H -0.8733 0.7859 0.8429 0.041 Uiso 1 1 calc R . . C42 C -0.4317(5) 0.75327(11) 0.6817(3) 0.0301(13) Uani 1 1 d . . . C43 C -0.4137(5) 0.72472(11) 0.6631(3) 0.0304(13) Uani 1 1 d . . . H43A H -0.4724 0.7107 0.6683 0.036 Uiso 1 1 calc R . . C44 C -0.3091(6) 0.71707(13) 0.6369(3) 0.0490(17) Uani 1 1 d . . . H44A H -0.2952 0.6975 0.6241 0.059 Uiso 1 1 calc R . . C45 C -0.2233(5) 0.73776(14) 0.6291(3) 0.0503(17) Uani 1 1 d . . . H45A H -0.1510 0.7323 0.6112 0.060 Uiso 1 1 calc R . . C46 C -0.2431(5) 0.76584(13) 0.6470(3) 0.0446(16) Uani 1 1 d . . . H46A H -0.1844 0.7798 0.6410 0.054 Uiso 1 1 calc R . . C47 C -0.3481(5) 0.77448(12) 0.6740(3) 0.0358(14) Uani 1 1 d . . . H47A H -0.3619 0.7940 0.6866 0.043 Uiso 1 1 calc R . . C48 C -0.9503(4) 0.52796(10) 0.6320(3) 0.0286(13) Uani 1 1 d . . . H48A H -0.9783 0.5257 0.5775 0.034 Uiso 1 1 calc R . . H48B H -1.0154 0.5257 0.6650 0.034 Uiso 1 1 calc R . . C49 C -0.9609(4) 0.58519(10) 0.7030(3) 0.0209(11) Uani 1 1 d . . . C50 C -1.0814(4) 0.58495(11) 0.6897(3) 0.0293(13) Uani 1 1 d . . . H50A H -1.1177 0.5710 0.6562 0.035 Uiso 1 1 calc R . . C51 C -1.1481(5) 0.60493(11) 0.7250(3) 0.0349(14) Uani 1 1 d . . . H51A H -1.2300 0.6045 0.7159 0.042 Uiso 1 1 calc R . . C52 C -1.0976(5) 0.62522(13) 0.7727(3) 0.0432(16) Uani 1 1 d . . . H52A H -1.1443 0.6391 0.7958 0.052 Uiso 1 1 calc R . . C53 C -0.9786(5) 0.62577(11) 0.7876(3) 0.0380(14) Uani 1 1 d . . . H53A H -0.9436 0.6399 0.8212 0.046 Uiso 1 1 calc R . . C54 C -0.9102(5) 0.60558(11) 0.7532(3) 0.0328(13) Uani 1 1 d . . . H54A H -0.8286 0.6057 0.7640 0.039 Uiso 1 1 calc R . . C55 C -0.8682(4) 0.58123(10) 0.5601(3) 0.0231(12) Uani 1 1 d . . . C56 C -0.9613(5) 0.57997(11) 0.5053(3) 0.0326(13) Uani 1 1 d . . . H56A H -1.0243 0.5674 0.5128 0.039 Uiso 1 1 calc R . . C57 C -0.9634(5) 0.59668(11) 0.4401(3) 0.0400(15) Uani 1 1 d . . . H57A H -1.0271 0.5954 0.4027 0.048 Uiso 1 1 calc R . . C58 C -0.8721(5) 0.61535(11) 0.4290(3) 0.0384(15) Uani 1 1 d . . . H58A H -0.8739 0.6271 0.3846 0.046 Uiso 1 1 calc R . . C59 C -0.7791(5) 0.61669(10) 0.4827(3) 0.0321(14) Uani 1 1 d . . . H59A H -0.7162 0.6292 0.4749 0.038 Uiso 1 1 calc R . . C60 C -0.7767(4) 0.59968(10) 0.5489(3) 0.0261(12) Uani 1 1 d . . . H60A H -0.7126 0.6008 0.5860 0.031 Uiso 1 1 calc R . . C61 C -0.7925(4) 0.48497(12) 0.5735(3) 0.0318(13) Uani 1 1 d . . . C62 C -0.7537(5) 0.45648(12) 0.5768(3) 0.0427(16) Uani 1 1 d . . . H62A H -0.7545 0.4459 0.6232 0.051 Uiso 1 1 calc R . . C63 C -0.7136(5) 0.44344(14) 0.5123(4) 0.0536(19) Uani 1 1 d . . . H63A H -0.6877 0.4240 0.5148 0.064 Uiso 1 1 calc R . . C64 C -0.7114(5) 0.45859(19) 0.4453(4) 0.068(2) Uani 1 1 d . . . H64A H -0.6824 0.4498 0.4017 0.082 Uiso 1 1 calc R . . C65 C -0.7516(6) 0.48672(17) 0.4412(4) 0.061(2) Uani 1 1 d . . . H65A H -0.7518 0.4970 0.3943 0.074 Uiso 1 1 calc R . . C66 C -0.7913(5) 0.49987(14) 0.5047(3) 0.0449(16) Uani 1 1 d . . . H66A H -0.8180 0.5192 0.5014 0.054 Uiso 1 1 calc R . . C67 C -0.8880(4) 0.47633(10) 0.7187(3) 0.0256(12) Uani 1 1 d . . . C68 C -0.8409(5) 0.47067(11) 0.7926(3) 0.0347(14) Uani 1 1 d . . . H68A H -0.7740 0.4809 0.8123 0.042 Uiso 1 1 calc R . . C69 C -0.8915(5) 0.45004(11) 0.8379(4) 0.0472(17) Uani 1 1 d . . . H69A H -0.8590 0.4462 0.8882 0.057 Uiso 1 1 calc R . . C70 C -0.9882(6) 0.43549(12) 0.8091(4) 0.0497(17) Uani 1 1 d . . . H70A H -1.0230 0.4216 0.8400 0.060 Uiso 1 1 calc R . . C71 C -1.0356(5) 0.44069(12) 0.7357(4) 0.0454(16) Uani 1 1 d . . . H71A H -1.1019 0.4303 0.7161 0.054 Uiso 1 1 calc R . . C72 C -0.9861(5) 0.46118(11) 0.6909(3) 0.0366(14) Uani 1 1 d . . . H72A H -1.0193 0.4649 0.6406 0.044 Uiso 1 1 calc R . . C73 C -0.6348(4) 0.54188(10) 0.6173(3) 0.0243(12) Uani 1 1 d . . . C74 C -0.7822(4) 0.54110(10) 0.7964(3) 0.0260(12) Uani 1 1 d . . . C75 C -0.3350(4) 0.52370(11) 0.7673(3) 0.0257(12) Uani 1 1 d . . . C76 C -0.2528(4) 0.50205(11) 0.7740(3) 0.0324(13) Uani 1 1 d . . . H76A H -0.2662 0.4839 0.7498 0.039 Uiso 1 1 calc R . . C77 C -0.1496(5) 0.50774(13) 0.8177(3) 0.0371(15) Uani 1 1 d . . . H77A H -0.0912 0.4933 0.8224 0.045 Uiso 1 1 calc R . . C78 C -0.1303(5) 0.53380(13) 0.8541(3) 0.0411(15) Uani 1 1 d . . . H78A H -0.0600 0.5373 0.8842 0.049 Uiso 1 1 calc R . . C79 C -0.2148(5) 0.55480(12) 0.8461(3) 0.0410(15) Uani 1 1 d . . . H79A H -0.2021 0.5728 0.8711 0.049 Uiso 1 1 calc R . . C80 C -0.3181(5) 0.55005(11) 0.8023(3) 0.0334(14) Uani 1 1 d . . . H80A H -0.3756 0.5647 0.7967 0.040 Uiso 1 1 calc R . . C81 C -0.5762(4) 0.51771(11) 0.9022(3) 0.0255(12) Uani 1 1 d . . . C82 C -0.6326(4) 0.49892(12) 0.9480(3) 0.0324(13) Uani 1 1 d . . . H82A H -0.6388 0.4790 0.9354 0.039 Uiso 1 1 calc R . . C83 C -0.6795(5) 0.50945(14) 1.0120(3) 0.0468(17) Uani 1 1 d . . . H83A H -0.7181 0.4968 1.0443 0.056 Uiso 1 1 calc R . . C84 C -0.6706(6) 0.53818(16) 1.0294(3) 0.0562(18) Uani 1 1 d . . . H84A H -0.7046 0.5453 1.0733 0.067 Uiso 1 1 calc R . . C85 C -0.6130(5) 0.55693(13) 0.9842(4) 0.0501(17) Uani 1 1 d . . . H85A H -0.6068 0.5768 0.9972 0.060 Uiso 1 1 calc R . . C86 C -0.5640(5) 0.54656(11) 0.9195(3) 0.0351(14) Uani 1 1 d . . . H86A H -0.5232 0.5591 0.8881 0.042 Uiso 1 1 calc R . . C87 C -0.5005(4) 0.45806(10) 0.7143(3) 0.0323(14) Uani 1 1 d . . . C88 C -0.4530(5) 0.45303(12) 0.6462(4) 0.0424(15) Uani 1 1 d . . . H88A H -0.4728 0.4649 0.6030 0.051 Uiso 1 1 calc R . . C89 C -0.3761(5) 0.43044(13) 0.6412(4) 0.0541(18) Uani 1 1 d . . . H89A H -0.3446 0.4265 0.5939 0.065 Uiso 1 1 calc R . . C90 C -0.3451(5) 0.41380(14) 0.7035(5) 0.059(2) Uani 1 1 d . . . H90A H -0.2909 0.3986 0.6998 0.071 Uiso 1 1 calc R . . C91 C -0.3930(5) 0.41914(12) 0.7727(4) 0.0572(19) Uani 1 1 d . . . H91A H -0.3715 0.4075 0.8160 0.069 Uiso 1 1 calc R . . C92 C -0.4720(5) 0.44147(11) 0.7787(4) 0.0430(16) Uani 1 1 d . . . H92A H -0.5055 0.4452 0.8255 0.052 Uiso 1 1 calc R . . C93 C -1.1219(19) 0.4034(5) 1.0150(12) 0.134(9) Uiso 0.600(4) 1 d P A 1 H93A H -1.1397 0.3927 1.0616 0.160 Uiso 0.600(4) 1 calc PR A 1 H93B H -1.1589 0.4226 1.0164 0.160 Uiso 0.600(4) 1 calc PR A 1 Cl5 Cl -0.9702(3) 0.40746(8) 1.01334(19) 0.0911(15) Uani 0.600(4) 1 d P A 1 Cl6 Cl -1.1754(4) 0.38527(15) 0.9368(3) 0.0830(16) Uani 0.600(4) 1 d P A 1 C94 C -1.150(3) 0.3544(6) 0.9086(14) 0.144(13) Uani 0.400(4) 1 d P A 2 H94A H -1.2145 0.3435 0.9289 0.173 Uiso 0.400(4) 1 calc PR A 2 H94B H -1.0798 0.3422 0.9159 0.173 Uiso 0.400(4) 1 calc PR A 2 Cl7 Cl -1.1279(13) 0.3840(5) 0.9608(16) 0.313(16) Uani 0.400(4) 1 d P A 2 Cl8 Cl -1.1815(6) 0.35924(14) 0.8116(4) 0.129(3) Uani 0.400(4) 1 d P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sn1 0.0218(2) 0.02123(18) 0.0241(2) -0.00192(17) -0.00081(15) -0.00154(16) Cl1 0.0303(8) 0.0327(7) 0.0315(8) -0.0002(6) -0.0059(6) 0.0040(6) Cl2 0.0323(8) 0.0318(7) 0.0410(9) -0.0021(7) -0.0144(7) 0.0018(6) Cl3 0.0327(8) 0.0402(8) 0.0397(9) 0.0026(7) 0.0134(7) 0.0054(7) Cl4 0.0347(8) 0.0477(8) 0.0281(8) -0.0066(7) 0.0079(6) -0.0122(7) Mn1 0.0184(4) 0.0238(4) 0.0185(4) -0.0031(3) 0.0025(3) -0.0023(3) Mn2 0.0165(4) 0.0219(4) 0.0217(4) -0.0003(3) 0.0008(3) -0.0006(3) P1 0.0217(8) 0.0255(7) 0.0204(7) -0.0046(6) 0.0027(6) -0.0027(6) P2 0.0253(8) 0.0271(7) 0.0193(8) -0.0031(6) -0.0003(6) -0.0031(6) P3 0.0189(7) 0.0248(7) 0.0241(8) -0.0028(6) 0.0009(6) -0.0009(6) P4 0.0180(7) 0.0242(7) 0.0260(8) 0.0018(6) -0.0003(6) -0.0016(6) P5 0.0208(8) 0.0235(7) 0.0276(8) -0.0012(6) 0.0010(6) -0.0018(6) P6 0.0199(8) 0.0246(7) 0.0237(8) 0.0012(6) 0.0032(6) 0.0005(6) O1 0.027(2) 0.0218(18) 0.027(2) -0.0022(16) -0.0005(16) -0.0033(15) O2 0.017(2) 0.0248(19) 0.041(2) -0.0051(17) -0.0018(17) -0.0020(15) O3 0.025(2) 0.035(2) 0.020(2) -0.0021(16) 0.0026(16) -0.0003(16) O4 0.021(2) 0.055(3) 0.032(2) 0.0001(19) 0.0067(18) 0.0026(18) O5 0.030(2) 0.060(3) 0.035(2) 0.000(2) 0.0129(19) -0.006(2) O6 0.016(2) 0.043(2) 0.024(2) 0.0058(17) 0.0013(16) 0.0000(16) O7 0.028(2) 0.037(2) 0.020(2) 0.0045(17) 0.0031(16) 0.0080(17) O8 0.025(2) 0.0275(19) 0.042(2) -0.0061(17) -0.0017(17) 0.0050(16) O9 0.027(2) 0.053(2) 0.028(2) 0.004(2) 0.0084(18) 0.0044(18) O10 0.034(2) 0.053(3) 0.031(2) 0.003(2) 0.0138(19) 0.0001(19) N1 0.026(3) 0.027(2) 0.026(3) -0.001(2) 0.003(2) -0.001(2) N2 0.026(3) 0.026(2) 0.029(3) -0.001(2) 0.000(2) 0.001(2) C1 0.015(3) 0.031(3) 0.022(3) 0.008(3) 0.004(2) 0.001(2) C2 0.023(3) 0.026(3) 0.016(3) 0.005(2) 0.001(2) 0.011(2) C3 0.024(3) 0.036(3) 0.014(3) 0.000(2) -0.002(2) -0.004(2) C4 0.029(3) 0.019(3) 0.029(3) -0.006(2) 0.008(3) 0.001(2) C5 0.031(3) 0.026(3) 0.034(3) -0.007(3) 0.000(3) 0.000(2) C6 0.027(3) 0.037(3) 0.046(4) -0.012(3) -0.002(3) -0.002(3) C7 0.024(3) 0.036(3) 0.062(5) -0.005(3) 0.012(3) -0.011(3) C8 0.032(4) 0.050(4) 0.034(4) -0.005(3) 0.003(3) -0.009(3) C9 0.028(3) 0.031(3) 0.033(3) -0.003(3) 0.003(3) -0.009(2) C10 0.028(3) 0.024(3) 0.021(3) -0.002(2) 0.006(2) -0.003(2) C11 0.021(3) 0.033(3) 0.041(4) -0.006(3) 0.003(3) -0.009(2) C12 0.036(4) 0.030(3) 0.041(4) -0.017(3) 0.010(3) -0.003(3) C13 0.046(4) 0.027(3) 0.039(4) -0.008(3) 0.022(3) 0.002(3) C14 0.026(3) 0.044(3) 0.038(4) -0.004(3) 0.007(3) 0.001(3) C15 0.035(4) 0.029(3) 0.029(3) -0.008(3) 0.005(3) -0.002(3) C16 0.030(3) 0.031(3) 0.020(3) -0.001(2) 0.000(2) 0.003(2) C17 0.044(4) 0.036(3) 0.041(4) -0.012(3) 0.000(3) 0.004(3) C18 0.061(5) 0.060(4) 0.043(4) -0.025(3) -0.003(4) 0.024(4) C19 0.037(4) 0.092(6) 0.043(4) -0.008(4) -0.001(3) 0.022(4) C20 0.032(4) 0.076(5) 0.032(4) 0.000(3) -0.001(3) -0.004(3) C21 0.033(3) 0.041(3) 0.025(3) -0.005(3) -0.003(3) 0.002(3) C22 0.033(3) 0.030(3) 0.023(3) -0.001(3) 0.006(3) -0.003(2) C23 0.073(5) 0.045(4) 0.025(3) 0.004(3) -0.003(3) -0.026(3) C24 0.112(7) 0.059(4) 0.043(5) 0.008(4) 0.000(4) -0.051(4) C25 0.093(6) 0.057(4) 0.039(4) 0.011(4) 0.015(4) -0.034(4) C26 0.098(6) 0.055(4) 0.023(4) 0.002(3) 0.002(4) -0.030(4) C27 0.062(4) 0.046(4) 0.024(3) 0.004(3) 0.000(3) -0.020(3) C28 0.030(3) 0.026(3) 0.012(3) 0.000(2) -0.002(2) -0.004(2) C29 0.029(3) 0.031(3) 0.020(3) -0.006(2) 0.001(3) -0.004(3) C30 0.029(3) 0.031(3) 0.033(3) 0.002(3) -0.003(3) -0.007(3) C31 0.081(5) 0.035(4) 0.039(4) 0.002(3) -0.005(4) 0.012(3) C32 0.112(7) 0.049(4) 0.045(4) 0.006(4) -0.023(4) 0.008(4) C33 0.085(6) 0.030(4) 0.068(5) 0.003(4) -0.027(4) 0.008(4) C34 0.063(5) 0.035(4) 0.057(5) -0.008(3) -0.010(4) 0.010(3) C35 0.053(4) 0.032(3) 0.035(4) -0.004(3) 0.005(3) -0.002(3) C36 0.018(3) 0.036(3) 0.024(3) 0.011(3) 0.000(2) 0.001(2) C37 0.019(3) 0.036(3) 0.027(3) 0.000(3) 0.006(2) -0.001(2) C38 0.025(3) 0.034(3) 0.042(4) -0.002(3) -0.001(3) -0.002(3) C39 0.022(3) 0.043(4) 0.083(5) 0.000(4) 0.007(3) -0.009(3) C40 0.028(4) 0.045(4) 0.084(5) -0.008(4) 0.019(3) -0.002(3) C41 0.022(3) 0.034(3) 0.046(4) 0.000(3) 0.004(3) 0.005(3) C42 0.034(3) 0.037(3) 0.020(3) -0.003(3) 0.003(3) 0.004(3) C43 0.038(4) 0.034(3) 0.020(3) 0.005(3) 0.011(3) -0.001(3) C44 0.067(5) 0.044(4) 0.038(4) -0.005(3) 0.021(4) 0.005(3) C45 0.045(4) 0.070(5) 0.038(4) -0.003(4) 0.021(3) 0.013(4) C46 0.040(4) 0.060(4) 0.036(4) 0.004(3) 0.017(3) -0.014(3) C47 0.044(4) 0.040(3) 0.024(3) -0.001(3) 0.005(3) -0.001(3) C48 0.019(3) 0.030(3) 0.037(3) 0.001(3) 0.000(2) 0.000(2) C49 0.021(3) 0.024(3) 0.018(3) 0.007(2) 0.002(2) 0.001(2) C50 0.018(3) 0.031(3) 0.038(3) 0.005(3) -0.002(3) -0.002(2) C51 0.018(3) 0.042(3) 0.045(4) 0.014(3) 0.007(3) 0.006(3) C52 0.033(4) 0.053(4) 0.045(4) 0.003(3) 0.014(3) 0.016(3) C53 0.036(4) 0.040(3) 0.039(4) -0.011(3) 0.005(3) 0.005(3) C54 0.026(3) 0.042(3) 0.030(3) -0.001(3) 0.001(3) 0.004(3) C55 0.022(3) 0.023(3) 0.024(3) -0.002(2) -0.001(2) 0.003(2) C56 0.029(3) 0.031(3) 0.036(4) 0.003(3) -0.003(3) -0.002(3) C57 0.057(4) 0.041(3) 0.021(3) 0.001(3) -0.008(3) 0.009(3) C58 0.057(4) 0.033(3) 0.026(3) 0.009(3) 0.009(3) 0.006(3) C59 0.039(4) 0.026(3) 0.032(3) 0.002(3) 0.012(3) 0.000(3) C60 0.025(3) 0.023(3) 0.030(3) -0.004(3) 0.003(2) 0.001(2) C61 0.018(3) 0.043(3) 0.034(4) -0.008(3) -0.002(3) -0.009(3) C62 0.033(4) 0.050(4) 0.046(4) -0.017(3) 0.006(3) -0.006(3) C63 0.031(4) 0.061(4) 0.069(5) -0.037(4) 0.007(4) -0.004(3) C64 0.034(4) 0.122(7) 0.049(5) -0.048(5) 0.012(4) -0.016(4) C65 0.042(4) 0.109(6) 0.033(4) -0.018(4) 0.006(3) -0.030(4) C66 0.034(4) 0.067(4) 0.032(4) -0.009(3) -0.006(3) -0.016(3) C67 0.025(3) 0.018(3) 0.034(3) -0.004(2) 0.005(3) -0.002(2) C68 0.031(3) 0.028(3) 0.044(4) 0.007(3) -0.004(3) -0.004(3) C69 0.049(4) 0.038(4) 0.055(4) 0.018(3) 0.009(3) -0.001(3) C70 0.053(5) 0.031(3) 0.068(5) 0.006(3) 0.020(4) -0.008(3) C71 0.041(4) 0.035(4) 0.062(5) -0.008(3) 0.015(4) -0.016(3) C72 0.038(4) 0.034(3) 0.038(4) -0.005(3) 0.004(3) -0.005(3) C73 0.016(3) 0.021(3) 0.034(3) -0.002(3) -0.010(2) 0.001(2) C74 0.021(3) 0.020(3) 0.035(3) 0.005(3) -0.009(3) -0.002(2) C75 0.021(3) 0.031(3) 0.025(3) 0.007(3) 0.005(2) -0.003(2) C76 0.029(3) 0.039(3) 0.029(3) 0.003(3) 0.004(3) 0.004(3) C77 0.019(3) 0.062(4) 0.031(3) 0.008(3) 0.006(3) 0.015(3) C78 0.023(3) 0.068(4) 0.032(4) 0.005(3) -0.001(3) -0.010(3) C79 0.037(4) 0.039(3) 0.048(4) 0.007(3) 0.003(3) -0.005(3) C80 0.021(3) 0.033(3) 0.047(4) 0.008(3) 0.006(3) 0.002(3) C81 0.016(3) 0.038(3) 0.021(3) 0.007(3) -0.005(2) 0.006(2) C82 0.027(3) 0.042(3) 0.028(3) 0.011(3) 0.003(3) 0.001(3) C83 0.037(4) 0.071(5) 0.033(4) 0.019(4) 0.008(3) 0.006(3) C84 0.064(5) 0.081(5) 0.024(4) -0.006(4) 0.007(3) 0.012(4) C85 0.051(4) 0.052(4) 0.046(4) -0.020(4) -0.009(3) 0.011(3) C86 0.029(3) 0.040(3) 0.035(4) 0.003(3) -0.003(3) 0.003(3) C87 0.022(3) 0.021(3) 0.054(4) -0.009(3) 0.002(3) 0.002(2) C88 0.035(4) 0.042(4) 0.051(4) -0.011(3) 0.002(3) 0.007(3) C89 0.043(4) 0.052(4) 0.068(5) -0.020(4) 0.010(4) 0.010(3) C90 0.034(4) 0.047(4) 0.096(6) -0.020(4) 0.001(4) 0.009(3) C91 0.055(5) 0.032(4) 0.082(6) 0.007(4) -0.010(4) 0.010(3) C92 0.047(4) 0.026(3) 0.057(4) 0.003(3) 0.008(3) 0.010(3) Cl5 0.094(3) 0.116(3) 0.063(2) 0.004(2) 0.001(2) -0.037(2) Cl6 0.054(3) 0.103(4) 0.094(3) -0.003(3) 0.016(2) -0.022(3) C94 0.22(4) 0.09(2) 0.11(2) -0.018(17) -0.04(2) 0.07(2) Cl7 0.145(14) 0.210(16) 0.61(4) 0.21(2) 0.177(19) 0.068(14) Cl8 0.118(6) 0.127(6) 0.139(6) 0.009(5) -0.004(4) 0.054(4) _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 N1 2.140(4) . ? Sn1 N2 2.147(4) . ? Sn1 Cl3 2.4017(13) . ? Sn1 Cl2 2.4090(14) . ? Sn1 Cl4 2.4101(13) . ? Sn1 Cl1 2.4104(14) . ? Mn1 C29 1.841(5) . ? Mn1 C28 1.842(5) . ? Mn1 C1 1.928(5) . ? Mn1 P3 2.2016(16) . ? Mn1 P1 2.2965(15) . ? Mn1 P2 2.3016(16) . ? Mn2 C73 1.835(6) . ? Mn2 C74 1.853(6) . ? Mn2 C2 1.927(5) . ? Mn2 P6 2.1895(15) . ? Mn2 P5 2.2835(15) . ? Mn2 P4 2.2870(15) . ? P1 C10 1.824(5) . ? P1 C4 1.838(5) . ? P1 C3 1.853(5) . ? P2 C16 1.819(5) . ? P2 C22 1.820(5) . ? P2 C3 1.837(5) . ? P3 O2 1.607(3) . ? P3 O1 1.616(3) . ? P3 O3 1.633(3) . ? P4 C49 1.814(5) . ? P4 C55 1.829(5) . ? P4 C48 1.842(5) . ? P5 C67 1.820(5) . ? P5 C61 1.829(5) . ? P5 C48 1.844(5) . ? P6 O7 1.613(3) . ? P6 O8 1.613(3) . ? P6 O6 1.621(3) . ? O1 C30 1.422(6) . ? O2 C36 1.396(5) . ? O3 C42 1.413(6) . ? O4 C28 1.137(5) . ? O5 C29 1.147(5) . ? O6 C75 1.412(6) . ? O7 C81 1.407(5) . ? O8 C87 1.413(6) . ? O9 C74 1.145(5) . ? O10 C73 1.151(5) . ? N1 C1 1.156(5) . ? N2 C2 1.164(6) . ? C4 C9 1.389(7) . ? C4 C5 1.394(7) . ? C5 C6 1.392(7) . ? C6 C7 1.384(7) . ? C7 C8 1.374(7) . ? C8 C9 1.382(7) . ? C10 C15 1.392(7) . ? C10 C11 1.394(6) . ? C11 C12 1.388(7) . ? C12 C13 1.381(7) . ? C13 C14 1.374(7) . ? C14 C15 1.405(7) . ? C16 C21 1.392(7) . ? C16 C17 1.408(7) . ? C17 C18 1.387(8) . ? C18 C19 1.383(8) . ? C19 C20 1.390(8) . ? C20 C21 1.379(7) . ? C22 C23 1.367(7) . ? C22 C27 1.389(7) . ? C23 C24 1.390(7) . ? C24 C25 1.372(8) . ? C25 C26 1.374(8) . ? C26 C27 1.383(7) . ? C30 C35 1.379(7) . ? C30 C31 1.381(7) . ? C31 C32 1.392(8) . ? C32 C33 1.369(8) . ? C33 C34 1.353(8) . ? C34 C35 1.375(7) . ? C36 C41 1.375(6) . ? C36 C37 1.377(6) . ? C37 C38 1.388(7) . ? C38 C39 1.379(7) . ? C39 C40 1.370(7) . ? C40 C41 1.379(7) . ? C42 C43 1.383(6) . ? C42 C47 1.394(7) . ? C43 C44 1.374(7) . ? C44 C45 1.396(8) . ? C45 C46 1.362(7) . ? C46 C47 1.396(7) . ? C49 C54 1.389(7) . ? C49 C50 1.398(6) . ? C50 C51 1.382(7) . ? C51 C52 1.360(7) . ? C52 C53 1.384(7) . ? C53 C54 1.392(7) . ? C55 C60 1.387(6) . ? C55 C56 1.390(7) . ? C56 C57 1.379(7) . ? C57 C58 1.392(7) . ? C58 C59 1.377(7) . ? C59 C60 1.400(7) . ? C61 C66 1.391(7) . ? C61 C62 1.395(7) . ? C62 C63 1.392(7) . ? C63 C64 1.370(9) . ? C64 C65 1.385(9) . ? C65 C66 1.378(8) . ? C67 C68 1.391(7) . ? C67 C72 1.391(7) . ? C68 C69 1.400(7) . ? C69 C70 1.370(8) . ? C70 C71 1.380(8) . ? C71 C72 1.385(7) . ? C75 C80 1.374(7) . ? C75 C76 1.382(7) . ? C76 C77 1.394(7) . ? C77 C78 1.376(7) . ? C78 C79 1.379(7) . ? C79 C80 1.389(7) . ? C81 C86 1.376(7) . ? C81 C82 1.382(6) . ? C82 C83 1.373(7) . ? C83 C84 1.368(8) . ? C84 C85 1.382(8) . ? C85 C86 1.391(7) . ? C87 C88 1.371(7) . ? C87 C92 1.384(7) . ? C88 C89 1.382(7) . ? C89 C90 1.362(8) . ? C90 C91 1.392(9) . ? C91 C92 1.391(7) . ? C93 Cl6 1.68(2) . ? C93 Cl5 1.77(2) . ? C94 Cl7 1.66(3) . ? C94 Cl8 1.73(2) . ? 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 Sn1 N2 178.09(15) . . ? N1 Sn1 Cl3 91.19(11) . . ? N2 Sn1 Cl3 90.62(11) . . ? N1 Sn1 Cl2 91.15(12) . . ? N2 Sn1 Cl2 89.41(12) . . ? Cl3 Sn1 Cl2 90.75(5) . . ? N1 Sn1 Cl4 89.19(11) . . ? N2 Sn1 Cl4 88.98(11) . . ? Cl3 Sn1 Cl4 178.55(5) . . ? Cl2 Sn1 Cl4 90.64(5) . . ? N1 Sn1 Cl1 90.15(12) . . ? N2 Sn1 Cl1 89.33(12) . . ? Cl3 Sn1 Cl1 88.12(5) . . ? Cl2 Sn1 Cl1 178.30(5) . . ? Cl4 Sn1 Cl1 90.48(5) . . ? C29 Mn1 C28 170.1(2) . . ? C29 Mn1 C1 86.4(2) . . ? C28 Mn1 C1 84.7(2) . . ? C29 Mn1 P3 91.47(16) . . ? C28 Mn1 P3 93.99(15) . . ? C1 Mn1 P3 96.32(15) . . ? C29 Mn1 P1 94.20(15) . . ? C28 Mn1 P1 93.31(15) . . ? C1 Mn1 P1 166.44(15) . . ? P3 Mn1 P1 97.20(5) . . ? C29 Mn1 P2 88.20(16) . . ? C28 Mn1 P2 87.95(15) . . ? C1 Mn1 P2 94.24(15) . . ? P3 Mn1 P2 169.39(6) . . ? P1 Mn1 P2 72.25(5) . . ? C73 Mn2 C74 175.8(2) . . ? C73 Mn2 C2 87.2(2) . . ? C74 Mn2 C2 89.8(2) . . ? C73 Mn2 P6 86.45(15) . . ? C74 Mn2 P6 96.68(15) . . ? C2 Mn2 P6 94.54(15) . . ? C73 Mn2 P5 91.85(15) . . ? C74 Mn2 P5 90.52(15) . . ? C2 Mn2 P5 168.70(15) . . ? P6 Mn2 P5 96.64(6) . . ? C73 Mn2 P4 91.51(15) . . ? C74 Mn2 P4 85.90(15) . . ? C2 Mn2 P4 95.69(14) . . ? P6 Mn2 P4 169.45(6) . . ? P5 Mn2 P4 73.07(5) . . ? C10 P1 C4 105.4(2) . . ? C10 P1 C3 104.6(2) . . ? C4 P1 C3 105.1(2) . . ? C10 P1 Mn1 123.56(18) . . ? C4 P1 Mn1 119.89(16) . . ? C3 P1 Mn1 94.81(15) . . ? C16 P2 C22 103.3(2) . . ? C16 P2 C3 108.2(2) . . ? C22 P2 C3 106.7(2) . . ? C16 P2 Mn1 117.84(16) . . ? C22 P2 Mn1 124.11(19) . . ? C3 P2 Mn1 95.09(16) . . ? O2 P3 O1 96.02(17) . . ? O2 P3 O3 97.09(18) . . ? O1 P3 O3 103.51(17) . . ? O2 P3 Mn1 121.09(14) . . ? O1 P3 Mn1 114.87(14) . . ? O3 P3 Mn1 120.06(13) . . ? C49 P4 C55 100.8(2) . . ? C49 P4 C48 106.9(2) . . ? C55 P4 C48 107.6(2) . . ? C49 P4 Mn2 122.63(17) . . ? C55 P4 Mn2 121.96(16) . . ? C48 P4 Mn2 95.38(16) . . ? C67 P5 C61 104.2(2) . . ? C67 P5 C48 104.5(2) . . ? C61 P5 C48 106.4(2) . . ? C67 P5 Mn2 124.52(18) . . ? C61 P5 Mn2 119.01(17) . . ? C48 P5 Mn2 95.45(16) . . ? O7 P6 O8 101.80(18) . . ? O7 P6 O6 99.29(18) . . ? O8 P6 O6 100.04(18) . . ? O7 P6 Mn2 125.56(13) . . ? O8 P6 Mn2 109.38(14) . . ? O6 P6 Mn2 117.06(13) . . ? C30 O1 P3 125.5(3) . . ? C36 O2 P3 129.7(3) . . ? C42 O3 P3 119.1(3) . . ? C75 O6 P6 125.6(3) . . ? C81 O7 P6 126.6(3) . . ? C87 O8 P6 126.1(3) . . ? C1 N1 Sn1 170.6(4) . . ? C2 N2 Sn1 164.6(4) . . ? N1 C1 Mn1 178.1(5) . . ? N2 C2 Mn2 178.0(4) . . ? P2 C3 P1 94.6(2) . . ? C9 C4 C5 119.0(5) . . ? C9 C4 P1 119.0(4) . . ? C5 C4 P1 122.1(4) . . ? C6 C5 C4 120.0(5) . . ? C7 C6 C5 120.2(5) . . ? C8 C7 C6 119.8(5) . . ? C7 C8 C9 120.5(5) . . ? C8 C9 C4 120.5(5) . . ? C15 C10 C11 119.1(5) . . ? C15 C10 P1 119.9(4) . . ? C11 C10 P1 120.9(4) . . ? C12 C11 C10 119.6(5) . . ? C13 C12 C11 121.2(5) . . ? C14 C13 C12 119.8(5) . . ? C13 C14 C15 119.8(5) . . ? C10 C15 C14 120.4(5) . . ? C21 C16 C17 118.7(5) . . ? C21 C16 P2 124.0(4) . . ? C17 C16 P2 117.0(4) . . ? C18 C17 C16 119.0(6) . . ? C19 C18 C17 121.9(6) . . ? C18 C19 C20 119.0(6) . . ? C21 C20 C19 120.0(6) . . ? C20 C21 C16 121.5(5) . . ? C23 C22 C27 119.0(5) . . ? C23 C22 P2 121.6(4) . . ? C27 C22 P2 119.4(4) . . ? C22 C23 C24 120.8(5) . . ? C25 C24 C23 119.9(6) . . ? C24 C25 C26 119.8(6) . . ? C25 C26 C27 120.3(6) . . ? C26 C27 C22 120.2(5) . . ? O4 C28 Mn1 172.9(4) . . ? O5 C29 Mn1 175.8(4) . . ? C35 C30 C31 121.0(5) . . ? C35 C30 O1 116.7(5) . . ? C31 C30 O1 122.3(5) . . ? C30 C31 C32 118.5(6) . . ? C33 C32 C31 120.6(6) . . ? C34 C33 C32 119.7(6) . . ? C33 C34 C35 121.8(6) . . ? C34 C35 C30 118.5(5) . . ? C41 C36 C37 121.5(5) . . ? C41 C36 O2 114.2(5) . . ? C37 C36 O2 124.3(4) . . ? C36 C37 C38 118.4(5) . . ? C39 C38 C37 120.4(5) . . ? C40 C39 C38 120.3(5) . . ? C39 C40 C41 120.0(5) . . ? C36 C41 C40 119.5(5) . . ? C43 C42 C47 122.2(5) . . ? C43 C42 O3 117.4(5) . . ? C47 C42 O3 120.3(4) . . ? C44 C43 C42 118.6(5) . . ? C43 C44 C45 120.5(5) . . ? C46 C45 C44 120.0(5) . . ? C45 C46 C47 121.2(5) . . ? C42 C47 C46 117.4(5) . . ? P4 C48 P5 95.2(2) . . ? C54 C49 C50 118.7(5) . . ? C54 C49 P4 119.5(4) . . ? C50 C49 P4 121.7(4) . . ? C51 C50 C49 120.3(5) . . ? C52 C51 C50 120.6(5) . . ? C51 C52 C53 120.3(5) . . ? C52 C53 C54 119.8(5) . . ? C49 C54 C53 120.3(5) . . ? C60 C55 C56 119.3(5) . . ? C60 C55 P4 119.0(4) . . ? C56 C55 P4 121.5(4) . . ? C57 C56 C55 120.9(5) . . ? C56 C57 C58 119.9(5) . . ? C59 C58 C57 119.7(5) . . ? C58 C59 C60 120.4(5) . . ? C55 C60 C59 119.8(5) . . ? C66 C61 C62 118.7(5) . . ? C66 C61 P5 119.8(4) . . ? C62 C61 P5 121.0(4) . . ? C63 C62 C61 120.3(6) . . ? C64 C63 C62 120.1(6) . . ? C63 C64 C65 120.0(6) . . ? C66 C65 C64 120.4(7) . . ? C65 C66 C61 120.5(6) . . ? C68 C67 C72 118.9(5) . . ? C68 C67 P5 121.0(4) . . ? C72 C67 P5 120.0(4) . . ? C67 C68 C69 120.3(5) . . ? C70 C69 C68 119.5(6) . . ? C69 C70 C71 120.9(6) . . ? C70 C71 C72 119.7(6) . . ? C71 C72 C67 120.6(6) . . ? O10 C73 Mn2 177.7(5) . . ? O9 C74 Mn2 175.1(4) . . ? C80 C75 C76 122.2(5) . . ? C80 C75 O6 119.1(5) . . ? C76 C75 O6 118.6(5) . . ? C75 C76 C77 117.8(5) . . ? C78 C77 C76 121.5(5) . . ? C77 C78 C79 118.9(5) . . ? C78 C79 C80 121.2(6) . . ? C75 C80 C79 118.4(5) . . ? C86 C81 C82 122.0(5) . . ? C86 C81 O7 121.1(4) . . ? C82 C81 O7 116.9(5) . . ? C83 C82 C81 119.0(5) . . ? C84 C83 C82 120.0(5) . . ? C83 C84 C85 121.0(6) . . ? C84 C85 C86 119.6(6) . . ? C81 C86 C85 118.3(5) . . ? C88 C87 C92 121.9(5) . . ? C88 C87 O8 117.6(5) . . ? C92 C87 O8 120.4(5) . . ? C87 C88 C89 119.1(6) . . ? C90 C89 C88 120.7(6) . . ? C89 C90 C91 119.9(6) . . ? C92 C91 C90 120.4(6) . . ? C87 C92 C91 118.0(6) . . ? Cl6 C93 Cl5 110.2(11) . . ? Cl7 C94 Cl8 116.7(18) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.468 _refine_diff_density_min -0.512 _refine_diff_density_rms 0.090