#------------------------------------------------------------------------------
#$Date: 2015-09-06 00:50:57 +0300 (Sun, 06 Sep 2015) $
#$Revision: 154606 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/30/4343095.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4343095
loop_
_publ_author_name
'Schneider, Julia'
'Henning, Jens'
'Edrich, Jessica'
'Schubert, Hartmut'
'Wesemann, Lars'
_publ_section_title
;
 Reversibility in Reactions of Linker-Bridged Distannenes with Terminal
 Alkynes at Ambient Temperature.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6020
_journal_page_last               6027
_journal_paper_doi               10.1021/acs.inorgchem.5b00896
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C72 H76 Sn2'
_chemical_formula_weight         1178.70
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 98.7800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1399(2)
_cell_length_b                   15.8569(3)
_cell_length_c                   28.5457(6)
_cell_measurement_reflns_used    134
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.8699
_cell_measurement_theta_min      2.0312
_cell_volume                     5878.03(19)
_computing_cell_refinement       'APEX2 v2011.8-0 (Bruker AXS)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            105477
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.049
_diffrn_reflns_theta_min         1.623
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         14186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0203P)²+5.1585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12205
_reflns_number_total             14186
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            7_JS5_0m_final.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4343090--4343095.cif.'
_cod_database_code               4343095
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.794
_shelx_estimated_absorpt_t_max   0.910
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Sn1 Sn 0.87938(2) 0.05492(2) 0.22150(2) 0.01163(3) Uani 1 1 d . .
Sn2 Sn 1.08170(2) 0.01157(2) 0.22184(2) 0.01238(3) Uani 1 1 d . .
C1 C 0.33835(19) 0.14242(16) 0.01730(9) 0.0383(6) Uani 1 1 d . .
H1A H 0.2806 0.1038 0.0186 0.057 Uiso 1 1 calc R U
H1B H 0.3128 0.1946 0.0013 0.057 Uiso 1 1 calc R U
H1C H 0.3716 0.1555 0.0496 0.057 Uiso 1 1 calc R U
C2 C 0.41599(16) 0.10115(14) -0.00992(8) 0.0266(5) Uani 1 1 d . .
H2A H 0.3822 0.0888 -0.0426 0.032 Uiso 1 1 calc R U
H2B H 0.4730 0.1412 -0.0120 0.032 Uiso 1 1 calc R U
C3 C 0.45999(15) 0.02008(13) 0.01301(7) 0.0218(4) Uani 1 1 d . .
H3A H 0.4032 -0.0205 0.0141 0.026 Uiso 1 1 calc R U
H3B H 0.4917 0.0321 0.0461 0.026 Uiso 1 1 calc R U
C4 C 0.96804(13) 0.09983(11) 0.28778(6) 0.0135(3) Uani 1 1 d . .
C5 C 1.06691(14) 0.08147(11) 0.28579(6) 0.0147(4) Uani 1 1 d . .
H5 H 1.1230 0.0970 0.3093 0.018 Uiso 1 1 calc R U
C6 C 1.08898(13) 0.10756(11) 0.16863(6) 0.0152(4) Uani 1 1 d . .
C7 C 1.17607(14) 0.11748(12) 0.14763(7) 0.0183(4) Uani 1 1 d . .
H7 H 1.2316 0.0790 0.1553 0.022 Uiso 1 1 calc R U
C8 C 1.18512(15) 0.18288(13) 0.11523(7) 0.0217(4) Uani 1 1 d . .
H8 H 1.2454 0.1875 0.1008 0.026 Uiso 1 1 calc R U
C9 C 1.10710(15) 0.23968(12) 0.10462(7) 0.0195(4) Uani 1 1 d . .
H9 H 1.1143 0.2846 0.0833 0.023 Uiso 1 1 calc R U
C10 C 1.01544(14) 0.23278(11) 0.12482(6) 0.0154(4) Uani 1 1 d . .
C11 C 0.93694(14) 0.29449(12) 0.11488(7) 0.0180(4) Uani 1 1 d . .
H11 H 0.9457 0.3398 0.0941 0.022 Uiso 1 1 calc R U
C12 C 0.84931(14) 0.28980(12) 0.13470(7) 0.0178(4) Uani 1 1 d . .
H12 H 0.7982 0.3325 0.1286 0.021 Uiso 1 1 calc R U
C13 C 0.83479(14) 0.22117(11) 0.16441(7) 0.0156(4) Uani 1 1 d . .
H13 H 0.7725 0.2178 0.1774 0.019 Uiso 1 1 calc R U
C14 C 0.90752(13) 0.15887(11) 0.17532(6) 0.0132(3) Uani 1 1 d . .
C15 C 1.00368(13) 0.16466(11) 0.15668(6) 0.0134(3) Uani 1 1 d . .
C16 C 1.20212(13) -0.08246(11) 0.22788(6) 0.0136(3) Uani 1 1 d . .
C17 C 1.27185(13) -0.08826(11) 0.27052(6) 0.0139(4) Uani 1 1 d . .
C18 C 1.34401(14) -0.15358(12) 0.27690(7) 0.0169(4) Uani 1 1 d . .
H18 H 1.3907 -0.1572 0.3057 0.020 Uiso 1 1 calc R U
C19 C 1.34836(14) -0.21300(11) 0.24180(7) 0.0174(4) Uani 1 1 d . .
H19 H 1.3957 -0.2585 0.2470 0.021 Uiso 1 1 calc R U
C20 C 1.28330(14) -0.20565(11) 0.19920(7) 0.0163(4) Uani 1 1 d . .
H20 H 1.2882 -0.2452 0.1746 0.020 Uiso 1 1 calc R U
C21 C 1.21023(13) -0.14097(11) 0.19157(7) 0.0143(4) Uani 1 1 d . .
C22 C 1.14775(13) -0.13469(11) 0.14312(6) 0.0143(4) Uani 1 1 d . .
C23 C 1.19379(14) -0.10004(12) 0.10608(7) 0.0173(4) Uani 1 1 d . .
C24 C 1.13791(15) -0.09661(13) 0.06071(7) 0.0218(4) Uani 1 1 d . .
H24 H 1.1679 -0.0706 0.0361 0.026 Uiso 1 1 calc R U
C25 C 1.03906(15) -0.13027(13) 0.05017(7) 0.0230(4) Uani 1 1 d . .
C26 C 0.99634(14) -0.16643(13) 0.08678(7) 0.0214(4) Uani 1 1 d . .
H26 H 0.9297 -0.1908 0.0800 0.026 Uiso 1 1 calc R U
C27 C 1.04777(14) -0.16831(11) 0.13318(7) 0.0167(4) Uani 1 1 d . .
C28 C 0.99492(14) -0.20619(13) 0.17150(7) 0.0218(4) Uani 1 1 d . .
H28A H 0.9470 -0.1650 0.1815 0.033 Uiso 1 1 calc R U
H28B H 1.0465 -0.2215 0.1987 0.033 Uiso 1 1 calc R U
H28C H 0.9568 -0.2567 0.1593 0.033 Uiso 1 1 calc R U
C29 C 0.98147(18) -0.12786(17) 0.00018(8) 0.0372(6) Uani 1 1 d . .
H29A H 1.0180 -0.1622 -0.0205 0.056 Uiso 1 1 calc R U
H29B H 0.9773 -0.0695 -0.0113 0.056 Uiso 1 1 calc R U
H29C H 0.9118 -0.1503 -0.0002 0.056 Uiso 1 1 calc R U
C30 C 1.30430(14) -0.07004(13) 0.11398(7) 0.0220(4) Uani 1 1 d . .
H30A H 1.3500 -0.1172 0.1095 0.033 Uiso 1 1 calc R U
H30B H 1.3218 -0.0482 0.1463 0.033 Uiso 1 1 calc R U
H30C H 1.3128 -0.0252 0.0913 0.033 Uiso 1 1 calc R U
C31 C 1.27633(13) -0.02581(11) 0.31023(6) 0.0143(4) Uani 1 1 d . .
C32 C 1.23189(14) -0.04562(12) 0.35048(7) 0.0175(4) Uani 1 1 d . .
C33 C 1.17080(15) -0.12549(13) 0.35218(7) 0.0232(4) Uani 1 1 d . .
H33A H 1.1539 -0.1332 0.3842 0.035 Uiso 1 1 calc R U
H33B H 1.2116 -0.1736 0.3441 0.035 Uiso 1 1 calc R U
H33C H 1.1071 -0.1217 0.3294 0.035 Uiso 1 1 calc R U
C34 C 1.24154(15) 0.01112(13) 0.38818(7) 0.0207(4) Uani 1 1 d . .
H34 H 1.2111 -0.0022 0.4154 0.025 Uiso 1 1 calc R U
C35 C 1.29456(15) 0.08670(13) 0.38705(7) 0.0218(4) Uani 1 1 d . .
C36 C 1.33835(14) 0.10500(12) 0.34697(7) 0.0200(4) Uani 1 1 d . .
H36 H 1.3755 0.1562 0.3459 0.024 Uiso 1 1 calc R U
C37 C 1.32957(13) 0.05062(12) 0.30815(7) 0.0164(4) Uani 1 1 d . .
C38 C 1.37403(15) 0.07577(13) 0.26442(7) 0.0222(4) Uani 1 1 d . .
H38A H 1.4073 0.0268 0.2523 0.033 Uiso 1 1 calc R U
H38B H 1.4249 0.1207 0.2725 0.033 Uiso 1 1 calc R U
H38C H 1.3187 0.0961 0.2401 0.033 Uiso 1 1 calc R U
C39 C 1.30156(19) 0.14875(15) 0.42754(8) 0.0330(5) Uani 1 1 d . .
H39A H 1.2452 0.1896 0.4212 0.049 Uiso 1 1 calc R U
H39B H 1.3676 0.1785 0.4307 0.049 Uiso 1 1 calc R U
H39C H 1.2964 0.1185 0.4570 0.049 Uiso 1 1 calc R U
C40 C 0.93035(13) 0.15194(11) 0.32439(7) 0.0151(4) Uani 1 1 d . .
C41 C 0.83761(14) 0.19581(12) 0.31417(7) 0.0199(4) Uani 1 1 d . .
H41 H 0.7989 0.1922 0.2833 0.024 Uiso 1 1 calc R U
C42 C 0.80103(16) 0.24459(13) 0.34824(8) 0.0261(5) Uani 1 1 d . .
H42 H 0.7382 0.2747 0.3404 0.031 Uiso 1 1 calc R U
C43 C 0.85526(17) 0.24958(14) 0.39327(8) 0.0286(5) Uani 1 1 d . .
H43 H 0.8297 0.2826 0.4167 0.034 Uiso 1 1 calc R U
C44 C 0.94731(17) 0.20627(15) 0.40430(8) 0.0307(5) Uani 1 1 d . .
H44 H 0.9849 0.2096 0.4354 0.037 Uiso 1 1 calc R U
C45 C 0.98496(15) 0.15809(13) 0.37030(7) 0.0231(4) Uani 1 1 d . .
H45 H 1.0484 0.1290 0.3782 0.028 Uiso 1 1 calc R U
C46 C 0.72772(13) -0.00159(11) 0.21245(6) 0.0132(3) Uani 1 1 d . .
C47 C 0.66074(13) -0.00055(11) 0.16882(6) 0.0143(4) Uani 1 1 d . .
C48 C 0.57391(14) -0.05275(12) 0.16247(7) 0.0177(4) Uani 1 1 d . .
H48 H 0.5302 -0.0533 0.1327 0.021 Uiso 1 1 calc R U
C49 C 0.55056(14) -0.10345(12) 0.19866(7) 0.0198(4) Uani 1 1 d . .
H49 H 0.4925 -0.1398 0.1935 0.024 Uiso 1 1 calc R U
C50 C 0.61245(14) -0.10103(12) 0.24263(7) 0.0186(4) Uani 1 1 d . .
H50 H 0.5944 -0.1337 0.2680 0.022 Uiso 1 1 calc R U
C51 C 0.70103(13) -0.05102(11) 0.24992(6) 0.0146(4) Uani 1 1 d . .
C52 C 0.76239(13) -0.04940(11) 0.29871(6) 0.0148(4) Uani 1 1 d . .
C53 C 0.84631(13) -0.10368(12) 0.31137(7) 0.0166(4) Uani 1 1 d . .
C54 C 0.87826(15) -0.16602(13) 0.27644(7) 0.0214(4) Uani 1 1 d . .
H54A H 0.8378 -0.1563 0.2451 0.032 Uiso 1 1 calc R U
H54B H 0.8661 -0.2235 0.2869 0.032 Uiso 1 1 calc R U
H54C H 0.9516 -0.1588 0.2746 0.032 Uiso 1 1 calc R U
C55 C 0.89929(14) -0.10092(13) 0.35757(7) 0.0199(4) Uani 1 1 d . .
H55 H 0.9558 -0.1381 0.3662 0.024 Uiso 1 1 calc R U
C56 C 0.87241(15) -0.04594(13) 0.39131(7) 0.0217(4) Uani 1 1 d . .
C57 C 0.78717(15) 0.00554(12) 0.37840(7) 0.0211(4) Uani 1 1 d . .
H57 H 0.7665 0.0427 0.4013 0.025 Uiso 1 1 calc R U
C58 C 0.63599(15) 0.05832(13) 0.32181(8) 0.0250(4) Uani 1 1 d . .
H58A H 0.5746 0.0226 0.3197 0.037 Uiso 1 1 calc R U
H58B H 0.6366 0.0871 0.2915 0.037 Uiso 1 1 calc R U
H58C H 0.6350 0.1003 0.3469 0.037 Uiso 1 1 calc R U
C59 C 0.93341(18) -0.04192(16) 0.44056(8) 0.0348(5) Uani 1 1 d . .
H59A H 0.9761 -0.0926 0.4464 0.052 Uiso 1 1 calc R U
H59B H 0.8860 -0.0387 0.4639 0.052 Uiso 1 1 calc R U
H59C H 0.9777 0.0081 0.4433 0.052 Uiso 1 1 calc R U
C60 C 0.67262(13) 0.05902(11) 0.12924(6) 0.0142(4) Uani 1 1 d . .
C61 C 0.74619(14) 0.04687(12) 0.09928(7) 0.0162(4) Uani 1 1 d . .
C62 C 0.81801(15) -0.02777(13) 0.10390(7) 0.0214(4) Uani 1 1 d . .
H62A H 0.8199 -0.0522 0.0725 0.032 Uiso 1 1 calc R U
H62B H 0.7935 -0.0702 0.1245 0.032 Uiso 1 1 calc R U
H62C H 0.8874 -0.0094 0.1177 0.032 Uiso 1 1 calc R U
C63 C 0.75262(15) 0.10499(13) 0.06324(7) 0.0211(4) Uani 1 1 d . .
H63 H 0.8030 0.0968 0.0431 0.025 Uiso 1 1 calc R U
C64 C 0.68821(16) 0.17420(13) 0.05574(7) 0.0227(4) Uani 1 1 d . .
C65 C 0.61340(15) 0.18427(12) 0.08510(7) 0.0207(4) Uani 1 1 d . .
H65 H 0.5676 0.2309 0.0801 0.025 Uiso 1 1 calc R U
C66 C 0.60397(14) 0.12801(12) 0.12150(7) 0.0172(4) Uani 1 1 d . .
C67 C 0.52005(15) 0.14117(13) 0.15154(7) 0.0224(4) Uani 1 1 d . .
H67A H 0.4916 0.1981 0.1462 0.034 Uiso 1 1 calc R U
H67B H 0.5488 0.1344 0.1851 0.034 Uiso 1 1 calc R U
H67C H 0.4653 0.0995 0.1428 0.034 Uiso 1 1 calc R U
C68 C 0.69920(19) 0.23710(15) 0.01732(8) 0.0340(5) Uani 1 1 d . .
H68A H 0.7636 0.2686 0.0258 0.051 Uiso 1 1 calc R U
H68B H 0.6409 0.2763 0.0139 0.051 Uiso 1 1 calc R U
H68C H 0.7003 0.2073 -0.0127 0.051 Uiso 1 1 calc R U
C69 C 0.8267(2) 0.63465(19) 0.01551(11) 0.0578(8) Uani 1 1 d . .
H69A H 0.8705 0.6840 0.0130 0.087 Uiso 1 1 calc R U
H69B H 0.7833 0.6448 0.0399 0.087 Uiso 1 1 calc R U
H69C H 0.7831 0.6247 -0.0150 0.087 Uiso 1 1 calc R U
C70 C 0.8942(2) 0.55753(18) 0.02892(10) 0.0505(7) Uani 1 1 d . .
H70A H 0.9356 0.5670 0.0605 0.061 Uiso 1 1 calc R U
H70B H 0.8494 0.5080 0.0314 0.061 Uiso 1 1 calc R U
C71 C 0.96608(19) 0.53826(16) -0.00646(9) 0.0363(6) Uani 1 1 d . .
H71A H 1.0105 0.5879 -0.0090 0.044 Uiso 1 1 calc R U
H71B H 0.9245 0.5289 -0.0380 0.044 Uiso 1 1 calc R U
C200 C 0.73139(14) 0.00419(12) 0.33306(7) 0.0170(4) Uani 1 1 d . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C46 Sn1 C14 118.66(6) . .
C46 Sn1 C4 126.73(7) . .
C14 Sn1 C4 99.22(6) . .
C46 Sn1 Sn2 140.40(5) . .
C14 Sn1 Sn2 86.44(5) . .
C4 Sn1 Sn2 71.96(5) . .
C16 Sn2 C6 115.53(7) . .
C16 Sn2 C5 116.35(7) . .
C6 Sn2 C5 104.51(7) . .
C16 Sn2 Sn1 150.45(5) . .
C6 Sn2 Sn1 88.16(5) . .
C5 Sn2 Sn1 70.36(5) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C1 112.66(18) . .
C3 C2 H2A 109.1 . .
C1 C2 H2A 109.1 . .
C3 C2 H2B 109.1 . .
C1 C2 H2B 109.1 . .
H2A C2 H2B 107.8 . .
C2 C3 C3 113.0(2) . 3_655
C2 C3 H3A 109.0 . .
C3 C3 H3A 109.0 3_655 .
C2 C3 H3B 109.0 . .
C3 C3 H3B 109.0 3_655 .
H3A C3 H3B 107.8 . .
C5 C4 C40 125.70(17) . .
C5 C4 Sn1 106.54(13) . .
C40 C4 Sn1 127.13(12) . .
C4 C5 Sn2 110.99(13) . .
C4 C5 H5 124.5 . .
Sn2 C5 H5 124.5 . .
C7 C6 C15 119.50(17) . .
C7 C6 Sn2 120.93(14) . .
C15 C6 Sn2 119.49(13) . .
C6 C7 C8 121.92(18) . .
C6 C7 H7 119.0 . .
C8 C7 H7 119.0 . .
C9 C8 C7 119.80(17) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C8 C9 C10 121.04(18) . .
C8 C9 H9 119.5 . .
C10 C9 H9 119.5 . .
C9 C10 C11 120.17(17) . .
C9 C10 C15 119.77(17) . .
C11 C10 C15 120.03(16) . .
C12 C11 C10 120.98(17) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C11 C12 C13 119.55(17) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C14 C13 C12 122.46(17) . .
C14 C13 H13 118.8 . .
C12 C13 H13 118.8 . .
C13 C14 C15 119.10(16) . .
C13 C14 Sn1 120.27(13) . .
C15 C14 Sn1 120.61(12) . .
C10 C15 C6 117.89(16) . .
C10 C15 C14 117.73(16) . .
C6 C15 C14 124.38(16) . .
C21 C16 C17 118.71(16) . .
C21 C16 Sn2 122.20(13) . .
C17 C16 Sn2 119.01(13) . .
C18 C17 C16 119.96(17) . .
C18 C17 C31 116.33(16) . .
C16 C17 C31 123.68(16) . .
C19 C18 C17 120.86(17) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C20 C19 C18 119.48(17) . .
C20 C19 H19 120.3 . .
C18 C19 H19 120.3 . .
C19 C20 C21 121.13(17) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C20 C21 C16 119.74(17) . .
C20 C21 C22 117.27(16) . .
C16 C21 C22 122.89(16) . .
C27 C22 C23 119.46(17) . .
C27 C22 C21 121.60(16) . .
C23 C22 C21 118.75(15) . .
C24 C23 C22 119.28(17) . .
C24 C23 C30 119.06(17) . .
C22 C23 C30 121.60(17) . .
C23 C24 C25 121.93(19) . .
C23 C24 H24 119.0 . .
C25 C24 H24 119.0 . .
C26 C25 C24 117.87(18) . .
C26 C25 C29 121.45(19) . .
C24 C25 C29 120.7(2) . .
C25 C26 C27 122.24(18) . .
C25 C26 H26 118.9 . .
C27 C26 H26 118.9 . .
C26 C27 C22 119.13(18) . .
C26 C27 C28 119.24(17) . .
C22 C27 C28 121.63(17) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C25 C29 H29A 109.5 . .
C25 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C25 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C23 C30 H30A 109.5 . .
C23 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C23 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C37 120.02(17) . .
C32 C31 C17 119.90(16) . .
C37 C31 C17 120.00(16) . .
C34 C32 C31 119.22(18) . .
C34 C32 C33 120.32(18) . .
C31 C32 C33 120.41(17) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 C32 121.73(19) . .
C35 C34 H34 119.1 . .
C32 C34 H34 119.1 . .
C36 C35 C34 118.18(18) . .
C36 C35 C39 120.68(19) . .
C34 C35 C39 121.11(19) . .
C35 C36 C37 122.09(18) . .
C35 C36 H36 119.0 . .
C37 C36 H36 119.0 . .
C36 C37 C31 118.75(17) . .
C36 C37 C38 119.85(17) . .
C31 C37 C38 121.37(17) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C35 C39 H39A 109.5 . .
C35 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C35 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41 C40 C45 117.92(17) . .
C41 C40 C4 120.54(17) . .
C45 C40 C4 121.54(17) . .
C42 C41 C40 121.17(19) . .
C42 C41 H41 119.4 . .
C40 C41 H41 119.4 . .
C43 C42 C41 120.22(19) . .
C43 C42 H42 119.9 . .
C41 C42 H42 119.9 . .
C42 C43 C44 119.64(19) . .
C42 C43 H43 120.2 . .
C44 C43 H43 120.2 . .
C43 C44 C45 120.5(2) . .
C43 C44 H44 119.8 . .
C45 C44 H44 119.8 . .
C44 C45 C40 120.56(19) . .
C44 C45 H45 119.7 . .
C40 C45 H45 119.7 . .
C47 C46 C51 118.77(16) . .
C47 C46 Sn1 122.64(13) . .
C51 C46 Sn1 118.02(12) . .
C48 C47 C46 119.60(17) . .
C48 C47 C60 116.87(16) . .
C46 C47 C60 123.36(15) . .
C49 C48 C47 121.19(17) . .
C49 C48 H48 119.4 . .
C47 C48 H48 119.4 . .
C48 C49 C50 119.62(17) . .
C48 C49 H49 120.2 . .
C50 C49 H49 120.2 . .
C49 C50 C51 120.67(17) . .
C49 C50 H50 119.7 . .
C51 C50 H50 119.7 . .
C50 C51 C46 119.97(17) . .
C50 C51 C52 117.75(16) . .
C46 C51 C52 122.23(16) . .
C53 C52 C200 119.48(17) . .
C53 C52 C51 121.27(17) . .
C200 C52 C51 119.14(16) . .
C55 C53 C52 118.93(18) . .
C55 C53 C54 119.77(17) . .
C52 C53 C54 121.28(17) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C56 C55 C53 122.28(18) . .
C56 C55 H55 118.9 . .
C53 C55 H55 118.9 . .
C55 C56 C57 117.81(18) . .
C55 C56 C59 121.26(19) . .
C57 C56 C59 120.93(19) . .
C200 C57 C56 121.88(19) . .
C200 C57 H57 119.1 . .
C56 C57 H57 119.1 . .
C200 C58 H58A 109.5 . .
C200 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C200 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C56 C59 H59A 109.5 . .
C56 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C56 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C61 C60 C66 119.68(17) . .
C61 C60 C47 122.37(16) . .
C66 C60 C47 117.92(16) . .
C63 C61 C60 119.07(17) . .
C63 C61 C62 118.45(17) . .
C60 C61 C62 122.47(17) . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C64 C63 C61 122.32(18) . .
C64 C63 H63 118.8 . .
C61 C63 H63 118.8 . .
C63 C64 C65 117.96(18) . .
C63 C64 C68 120.94(19) . .
C65 C64 C68 121.10(19) . .
C66 C65 C64 121.82(18) . .
C66 C65 H65 119.1 . .
C64 C65 H65 119.1 . .
C65 C66 C60 119.09(17) . .
C65 C66 C67 119.46(17) . .
C60 C66 C67 121.44(17) . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C64 C68 H68A 109.5 . .
C64 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C64 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C70 C69 H69A 109.5 . .
C70 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C70 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C71 C70 C69 113.1(2) . .
C71 C70 H70A 109.0 . .
C69 C70 H70A 109.0 . .
C71 C70 H70B 109.0 . .
C69 C70 H70B 109.0 . .
H70A C70 H70B 107.8 . .
C70 C71 C71 113.7(3) . 3_765
C70 C71 H71A 108.8 . .
C71 C71 H71A 108.8 3_765 .
C70 C71 H71B 108.8 . .
C71 C71 H71B 108.8 3_765 .
H71A C71 H71B 107.7 . .
C57 C200 C52 119.52(17) . .
C57 C200 C58 119.48(18) . .
C52 C200 C58 120.96(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C46 2.1642(17) .
Sn1 C14 2.1773(18) .
Sn1 C4 2.1843(18) .
Sn1 Sn2 2.74444(17) .
Sn2 C16 2.1617(17) .
Sn2 C6 2.1629(18) .
Sn2 C5 2.1695(18) .
C1 C2 1.521(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.517(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C3 1.517(4) 3_655
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.341(2) .
C4 C40 1.476(2) .
C5 H5 0.9500 .
C6 C7 1.380(2) .
C6 C15 1.441(2) .
C7 C8 1.407(3) .
C7 H7 0.9500 .
C8 C9 1.364(3) .
C8 H8 0.9500 .
C9 C10 1.417(3) .
C9 H9 0.9500 .
C10 C11 1.419(3) .
C10 C15 1.436(2) .
C11 C12 1.360(3) .
C11 H11 0.9500 .
C12 C13 1.410(3) .
C12 H12 0.9500 .
C13 C14 1.377(2) .
C13 H13 0.9500 .
C14 C15 1.447(2) .
C16 C21 1.407(2) .
C16 C17 1.411(2) .
C17 C18 1.397(2) .
C17 C31 1.500(2) .
C18 C19 1.383(3) .
C18 H18 0.9500 .
C19 C20 1.381(3) .
C19 H19 0.9500 .
C20 C21 1.399(2) .
C20 H20 0.9500 .
C21 C22 1.500(3) .
C22 C27 1.406(2) .
C22 C23 1.408(3) .
C23 C24 1.389(3) .
C23 C30 1.512(3) .
C24 C25 1.394(3) .
C24 H24 0.9500 .
C25 C26 1.384(3) .
C25 C29 1.510(3) .
C26 C27 1.392(3) .
C26 H26 0.9500 .
C27 C28 1.507(3) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.402(3) .
C31 C37 1.405(3) .
C32 C34 1.394(3) .
C32 C33 1.504(3) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.389(3) .
C34 H34 0.9500 .
C35 C36 1.388(3) .
C35 C39 1.510(3) .
C36 C37 1.395(3) .
C36 H36 0.9500 .
C37 C38 1.510(3) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.395(3) .
C40 C45 1.398(3) .
C41 C42 1.385(3) .
C41 H41 0.9500 .
C42 C43 1.374(3) .
C42 H42 0.9500 .
C43 C44 1.385(3) .
C43 H43 0.9500 .
C44 C45 1.385(3) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C47 1.411(2) .
C46 C51 1.413(2) .
C47 C48 1.399(2) .
C47 C60 1.499(2) .
C48 C49 1.380(3) .
C48 H48 0.9500 .
C49 C50 1.388(3) .
C49 H49 0.9500 .
C50 C51 1.397(2) .
C50 H50 0.9500 .
C51 C52 1.499(2) .
C52 C53 1.402(2) .
C52 C200 1.404(3) .
C53 C55 1.395(3) .
C53 C54 1.508(3) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C56 1.384(3) .
C55 H55 0.9500 .
C56 C57 1.389(3) .
C56 C59 1.510(3) .
C57 C200 1.387(3) .
C57 H57 0.9500 .
C58 C200 1.513(3) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 C61 1.398(3) .
C60 C66 1.414(3) .
C61 C63 1.393(3) .
C61 C62 1.507(3) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C64 1.383(3) .
C63 H63 0.9500 .
C64 C65 1.395(3) .
C64 C68 1.506(3) .
C65 C66 1.389(3) .
C65 H65 0.9500 .
C66 C67 1.511(3) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 C70 1.524(4) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 C71 1.515(3) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C71 1.517(5) 3_765
C71 H71A 0.9900 .
C71 H71B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C1 C2 C3 C3 -178.2(2) 3_655
C40 C4 C5 Sn2 -175.25(14) .
Sn1 C4 C5 Sn2 -3.90(14) .
C15 C6 C7 C8 1.0(3) .
Sn2 C6 C7 C8 -175.81(14) .
C6 C7 C8 C9 1.4(3) .
C7 C8 C9 C10 -1.6(3) .
C8 C9 C10 C11 177.38(18) .
C8 C9 C10 C15 -0.5(3) .
C9 C10 C11 C12 -178.68(18) .
C15 C10 C11 C12 -0.8(3) .
C10 C11 C12 C13 -2.0(3) .
C11 C12 C13 C14 1.7(3) .
C12 C13 C14 C15 1.5(3) .
C12 C13 C14 Sn1 179.98(14) .
C9 C10 C15 C6 2.9(3) .
C11 C10 C15 C6 -175.05(16) .
C9 C10 C15 C14 -178.23(16) .
C11 C10 C15 C14 3.9(3) .
C7 C6 C15 C10 -3.1(3) .
Sn2 C6 C15 C10 173.79(12) .
C7 C6 C15 C14 178.07(17) .
Sn2 C6 C15 C14 -5.0(2) .
C13 C14 C15 C10 -4.2(2) .
Sn1 C14 C15 C10 177.37(12) .
C13 C14 C15 C6 174.63(17) .
Sn1 C14 C15 C6 -3.8(2) .
C21 C16 C17 C18 -2.9(3) .
Sn2 C16 C17 C18 173.89(13) .
C21 C16 C17 C31 175.07(16) .
Sn2 C16 C17 C31 -8.1(2) .
C16 C17 C18 C19 0.1(3) .
C31 C17 C18 C19 -178.05(17) .
C17 C18 C19 C20 2.6(3) .
C18 C19 C20 C21 -2.5(3) .
C19 C20 C21 C16 -0.3(3) .
C19 C20 C21 C22 176.09(16) .
C17 C16 C21 C20 3.1(3) .
Sn2 C16 C21 C20 -173.67(13) .
C17 C16 C21 C22 -173.17(16) .
Sn2 C16 C21 C22 10.1(2) .
C20 C21 C22 C27 98.4(2) .
C16 C21 C22 C27 -85.2(2) .
C20 C21 C22 C23 -76.6(2) .
C16 C21 C22 C23 99.7(2) .
C27 C22 C23 C24 2.6(3) .
C21 C22 C23 C24 177.76(17) .
C27 C22 C23 C30 -174.57(17) .
C21 C22 C23 C30 0.6(3) .
C22 C23 C24 C25 -3.2(3) .
C30 C23 C24 C25 174.04(18) .
C23 C24 C25 C26 1.2(3) .
C23 C24 C25 C29 -178.2(2) .
C24 C25 C26 C27 1.4(3) .
C29 C25 C26 C27 -179.2(2) .
C25 C26 C27 C22 -2.0(3) .
C25 C26 C27 C28 177.96(18) .
C23 C22 C27 C26 -0.1(3) .
C21 C22 C27 C26 -175.11(17) .
C23 C22 C27 C28 179.98(17) .
C21 C22 C27 C28 5.0(3) .
C18 C17 C31 C32 -80.0(2) .
C16 C17 C31 C32 101.9(2) .
C18 C17 C31 C37 96.7(2) .
C16 C17 C31 C37 -81.4(2) .
C37 C31 C32 C34 -0.2(3) .
C17 C31 C32 C34 176.54(16) .
C37 C31 C32 C33 177.30(16) .
C17 C31 C32 C33 -6.0(3) .
C31 C32 C34 C35 -0.3(3) .
C33 C32 C34 C35 -177.85(17) .
C32 C34 C35 C36 0.1(3) .
C32 C34 C35 C39 178.09(18) .
C34 C35 C36 C37 0.7(3) .
C39 C35 C36 C37 -177.28(18) .
C35 C36 C37 C31 -1.3(3) .
C35 C36 C37 C38 176.83(17) .
C32 C31 C37 C36 1.0(3) .
C17 C31 C37 C36 -175.75(16) .
C32 C31 C37 C38 -177.08(16) .
C17 C31 C37 C38 6.2(3) .
C5 C4 C40 C41 153.15(19) .
Sn1 C4 C40 C41 -16.4(2) .
C5 C4 C40 C45 -27.8(3) .
Sn1 C4 C40 C45 162.62(15) .
C45 C40 C41 C42 0.6(3) .
C4 C40 C41 C42 179.66(18) .
C40 C41 C42 C43 -1.0(3) .
C41 C42 C43 C44 0.7(3) .
C42 C43 C44 C45 0.0(3) .
C43 C44 C45 C40 -0.4(3) .
C41 C40 C45 C44 0.1(3) .
C4 C40 C45 C44 -178.94(19) .
C51 C46 C47 C48 -4.6(3) .
Sn1 C46 C47 C48 166.54(13) .
C51 C46 C47 C60 170.47(16) .
Sn1 C46 C47 C60 -18.4(2) .
C46 C47 C48 C49 2.1(3) .
C60 C47 C48 C49 -173.31(17) .
C47 C48 C49 C50 1.9(3) .
C48 C49 C50 C51 -3.3(3) .
C49 C50 C51 C46 0.7(3) .
C49 C50 C51 C52 178.13(17) .
C47 C46 C51 C50 3.3(3) .
Sn1 C46 C51 C50 -168.30(14) .
C47 C46 C51 C52 -174.08(16) .
Sn1 C46 C51 C52 14.4(2) .
C50 C51 C52 C53 94.0(2) .
C46 C51 C52 C53 -88.6(2) .
C50 C51 C52 C200 -82.3(2) .
C46 C51 C52 C200 95.1(2) .
C200 C52 C53 C55 -2.2(3) .
C51 C52 C53 C55 -178.52(16) .
C200 C52 C53 C54 176.25(16) .
C51 C52 C53 C54 -0.1(3) .
C52 C53 C55 C56 -0.5(3) .
C54 C53 C55 C56 -179.01(17) .
C53 C55 C56 C57 2.4(3) .
C53 C55 C56 C59 -177.70(19) .
C55 C56 C57 C200 -1.5(3) .
C59 C56 C57 C200 178.57(19) .
C48 C47 C60 C61 -107.3(2) .
C46 C47 C60 C61 77.5(2) .
C48 C47 C60 C66 70.6(2) .
C46 C47 C60 C66 -104.6(2) .
C66 C60 C61 C63 2.2(3) .
C47 C60 C61 C63 179.99(17) .
C66 C60 C61 C62 -176.72(17) .
C47 C60 C61 C62 1.1(3) .
C60 C61 C63 C64 -0.5(3) .
C62 C61 C63 C64 178.49(18) .
C61 C63 C64 C65 -1.2(3) .
C61 C63 C64 C68 178.27(19) .
C63 C64 C65 C66 1.2(3) .
C68 C64 C65 C66 -178.31(19) .
C64 C65 C66 C60 0.5(3) .
C64 C65 C66 C67 -178.78(18) .
C61 C60 C66 C65 -2.2(3) .
C47 C60 C66 C65 179.89(16) .
C61 C60 C66 C67 177.06(17) .
C47 C60 C66 C67 -0.8(3) .
C69 C70 C71 C71 179.9(3) 3_765
C56 C57 C200 C52 -1.2(3) .
C56 C57 C200 C58 176.79(18) .
C53 C52 C200 C57 3.0(3) .
C51 C52 C200 C57 179.44(16) .
C53 C52 C200 C58 -174.90(17) .
C51 C52 C200 C58 1.5(3) .
