# Copyright The Royal Society of Chemistry, 1998
# CCDC Number: 182/101
  
data_bmcb17 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C61.50 H72 Cl2 O4 Sn2' 
_chemical_formula_weight          1183.47 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Sn'  'Sn'  -0.6537   1.4246 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 '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)/c 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
  
_cell_length_a                    19.286(4) 
_cell_length_b                    12.008(2) 
_cell_length_c                    23.956(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  96.26(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      5514.8(17) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     183(2) 
_cell_measurement_reflns_used     54 
_cell_measurement_theta_min       4.73 
_cell_measurement_theta_max       13.49 
  
_exptl_crystal_description        parallelepiped 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.425 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2428 
_exptl_absorpt_coefficient_mu     1.049 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       183(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 P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         -9800.00 
_diffrn_reflns_number             11975 
_diffrn_reflns_av_R_equivalents   0.0692 
_diffrn_reflns_av_sigmaI/netI     0.0975 
_diffrn_reflns_limit_h_min        -1 
_diffrn_reflns_limit_h_max        22 
_diffrn_reflns_limit_k_min        -1 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -28 
_diffrn_reflns_limit_l_max        28 
_diffrn_reflns_theta_min          1.06 
_diffrn_reflns_theta_max          25.01 
_reflns_number_total              9717 
_reflns_number_observed           6375 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 
  
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
 are based on F, with F set to zero for negative F^2^. The observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.1822P)^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     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0043(5) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          9717 
_refine_ls_number_parameters      659 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1326 
_refine_ls_R_factor_obs           0.0981 
_refine_ls_wR_factor_all          0.2666 
_refine_ls_wR_factor_obs          0.2421 
_refine_ls_goodness_of_fit_all    0.993 
_refine_ls_goodness_of_fit_obs    1.120 
_refine_ls_restrained_S_all       0.993 
_refine_ls_restrained_S_obs       1.120 
_refine_ls_shift/esd_max          -0.122 
_refine_ls_shift/esd_mean         0.003 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Sn1 Sn 0.18404(3) 0.28069(6) 0.27296(3) 0.0329(3) Uani 1 d . . 
Sn2 Sn 0.18308(3) 0.15409(7) 0.14551(3) 0.0404(3) Uani 1 d . . 
Cl1 Cl 0.27805(14) 0.3313(3) 0.33814(12) 0.0512(7) Uani 1 d . . 
Cl2 Cl 0.08971(14) 0.3272(2) 0.32278(11) 0.0443(6) Uani 1 d . . 
O1 O 0.2494(3) 0.2194(5) 0.2140(3) 0.0292(14) Uani 1 d . . 
O2 O 0.1847(3) 0.4215(5) 0.2251(3) 0.035(2) Uani 1 d . . 
O3 O 0.1190(3) 0.2246(5) 0.2009(3) 0.0281(14) Uani 1 d . . 
O4 O 0.1820(4) 0.1129(6) 0.2942(3) 0.040(2) Uani 1 d . . 
C1 C 0.3560(5) 0.3005(8) 0.1962(4) 0.035(2) Uani 1 d . . 
C2 C 0.3198(5) 0.4100(9) 0.1817(4) 0.038(2) Uani 1 d . . 
H2A H 0.3518(5) 0.4575(9) 0.1625(4) 0.046 Uiso 1 calc R . 
H2B H 0.3119(5) 0.4478(9) 0.2172(4) 0.046 Uiso 1 calc R . 
C3 C 0.2504(5) 0.4041(8) 0.1449(4) 0.035(2) Uani 1 d . . 
C4 C 0.2496(5) 0.3913(8) 0.0867(4) 0.032(2) Uani 1 d . . 
H4A H 0.2929(5) 0.3839(8) 0.0717(4) 0.038 Uiso 1 calc R . 
C5 C 0.1893(5) 0.3889(8) 0.0500(4) 0.037(2) Uani 1 d . . 
C6 C 0.1263(4) 0.4005(8) 0.0735(4) 0.030(2) Uani 1 d . . 
H6A H 0.0838(4) 0.4010(8) 0.0494(4) 0.036 Uiso 1 calc R . 
C7 C 0.1240(4) 0.4113(7) 0.1310(4) 0.025(2) Uani 1 d . . 
C8 C 0.0546(5) 0.4241(8) 0.1544(4) 0.035(2) Uani 1 d . . 
H8A H 0.0243(5) 0.4711(8) 0.1280(4) 0.042 Uiso 1 calc R . 
H8B H 0.0630(5) 0.4658(8) 0.1902(4) 0.042 Uiso 1 calc R . 
C9 C 0.0136(5) 0.3182(8) 0.1657(4) 0.030(2) Uani 1 d . . 
C10 C -0.0590(5) 0.3131(8) 0.1540(4) 0.036(2) Uani 1 d . . 
H10A H -0.0829(5) 0.3753(8) 0.1367(4) 0.043 Uiso 1 calc R . 
C11 C -0.0969(4) 0.2211(8) 0.1667(4) 0.033(2) Uani 1 d . . 
C12 C -0.0610(5) 0.1307(9) 0.1956(4) 0.034(2) Uani 1 d . . 
H12A H -0.0866(5) 0.0685(9) 0.2069(4) 0.041 Uiso 1 calc R . 
C13 C 0.0111(5) 0.1325(8) 0.2075(4) 0.035(2) Uani 1 d . . 
C14 C 0.0480(5) 0.0401(9) 0.2429(5) 0.038(2) Uani 1 d . . 
H14A H 0.0560(5) 0.0668(9) 0.2822(5) 0.046 Uiso 1 calc R . 
H14B H 0.0159(5) -0.0243(9) 0.2425(5) 0.046 Uiso 1 calc R . 
C15 C 0.1173(5) -0.0011(8) 0.2260(5) 0.037(2) Uani 1 d . . 
C16 C 0.1168(5) -0.0828(8) 0.1828(5) 0.038(2) Uani 1 d . . 
H16A H 0.0734(5) -0.1077(8) 0.1644(5) 0.046 Uiso 1 calc R . 
C17 C 0.1786(6) -0.1273(8) 0.1668(5) 0.042(3) Uani 1 d . . 
C18 C 0.2417(5) -0.0870(8) 0.1937(5) 0.039(2) Uani 1 d . . 
H18A H 0.2842(5) -0.1142(8) 0.1823(5) 0.047 Uiso 1 calc R . 
C19 C 0.2442(5) -0.0080(9) 0.2368(5) 0.038(2) Uani 1 d . . 
C20 C 0.3132(5) 0.0294(9) 0.2668(5) 0.046(3) Uani 1 d . . 
H20A H 0.3043(5) 0.0609(9) 0.3036(5) 0.055 Uiso 1 calc R . 
H20B H 0.3429(5) -0.0373(9) 0.2745(5) 0.055 Uiso 1 calc R . 
C21 C 0.3536(5) 0.1130(9) 0.2377(4) 0.038(2) Uani 1 d . . 
C22 C 0.4245(5) 0.1069(10) 0.2336(6) 0.053(3) Uani 1 d . . 
H22A H 0.4483(5) 0.0410(10) 0.2466(6) 0.064 Uiso 1 calc R . 
C23 C 0.4633(6) 0.1904(10) 0.2117(5) 0.050(3) Uani 1 d . . 
C24 C 0.4290(5) 0.2874(9) 0.1927(5) 0.044(3) Uani 1 d . . 
H24A H 0.4544(5) 0.3455(9) 0.1773(5) 0.053 Uiso 1 calc R . 
C25 C 0.3203(5) 0.2111(9) 0.2157(4) 0.037(2) Uani 1 d . . 
C26 C 0.1881(5) 0.4129(8) 0.1678(4) 0.031(2) Uani 1 d . . 
C27 C 0.0470(4) 0.2248(8) 0.1905(3) 0.025(2) Uani 1 d . . 
C28 C 0.1801(5) 0.0353(8) 0.2538(4) 0.031(2) Uani 1 d . . 
C29 C 0.5421(6) 0.1742(11) 0.2069(7) 0.069(4) Uani 1 d . . 
C30 C 0.1916(6) 0.3705(11) -0.0133(5) 0.052(3) Uani 1 d . . 
C31 C -0.1752(5) 0.2092(9) 0.1508(5) 0.040(3) Uani 1 d . . 
C32 C 0.1766(6) -0.2143(10) 0.1197(5) 0.050(3) Uani 1 d . . 
C33 C 0.5601(8) 0.0575(16) 0.1973(12) 0.151(11) Uani 1 d . . 
H33A H 0.5409(8) 0.0101(16) 0.2252(12) 0.227 Uiso 1 calc R . 
H33B H 0.6109(8) 0.0493(16) 0.2008(12) 0.227 Uiso 1 calc R . 
H33C H 0.5405(8) 0.0351(16) 0.1595(12) 0.227 Uiso 1 calc R . 
C34 C 0.5808(11) 0.2011(29) 0.2649(11) 0.188(15) Uani 1 d . . 
H34A H 0.5640(11) 0.1519(29) 0.2932(11) 0.282 Uiso 1 calc R . 
H34B H 0.5721(11) 0.2788(29) 0.2745(11) 0.282 Uiso 1 calc R . 
H34C H 0.6310(11) 0.1898(29) 0.2640(11) 0.282 Uiso 1 calc R . 
C35 C 0.5686(9) 0.2480(22) 0.1678(14) 0.222(20) Uani 1 d . . 
H35A H 0.5554(9) 0.3246(22) 0.1759(14) 0.333 Uiso 1 calc R . 
H35B H 0.5491(9) 0.2280(22) 0.1296(14) 0.333 Uiso 1 calc R . 
H35C H 0.6195(9) 0.2421(22) 0.1709(14) 0.333 Uiso 1 calc R . 
C36 C 0.1980(9) 0.2421(14) -0.0232(7) 0.087(5) Uani 1 d . . 
H36A H 0.1577(9) 0.2040(14) -0.0103(7) 0.130 Uiso 1 calc R . 
H36B H 0.2409(9) 0.2143(14) -0.0021(7) 0.130 Uiso 1 calc R . 
H36C H 0.1994(9) 0.2277(14) -0.0633(7) 0.130 Uiso 1 calc R . 
C37 C 0.2547(7) 0.4237(16) -0.0339(5) 0.079(5) Uani 1 d . . 
H37A H 0.2969(7) 0.3962(16) -0.0117(5) 0.119 Uiso 1 calc R . 
H37B H 0.2518(7) 0.5047(16) -0.0298(5) 0.119 Uiso 1 calc R . 
H37C H 0.2564(7) 0.4049(16) -0.0735(5) 0.119 Uiso 1 calc R . 
C38 C 0.1273(7) 0.4147(13) -0.0484(5) 0.064(4) Uani 1 d . . 
H38A H 0.0855(7) 0.3809(13) -0.0356(5) 0.096 Uiso 1 calc R . 
H38B H 0.1297(7) 0.3959(13) -0.0879(5) 0.096 Uiso 1 calc R . 
H38C H 0.1251(7) 0.4958(13) -0.0442(5) 0.096 Uiso 1 calc R . 
C39 C -0.2061(6) 0.3172(10) 0.1245(6) 0.059(4) Uani 1 d . . 
H39A H -0.1964(6) 0.3788(10) 0.1510(6) 0.088 Uiso 1 calc R . 
H39B H -0.2567(6) 0.3087(10) 0.1158(6) 0.088 Uiso 1 calc R . 
H39C H -0.1851(6) 0.3331(10) 0.0899(6) 0.088 Uiso 1 calc R . 
C40 C -0.1901(6) 0.1143(10) 0.1101(6) 0.059(3) Uani 1 d . . 
H40A H -0.2406(6) 0.1076(10) 0.1002(6) 0.089 Uiso 1 calc R . 
H40B H -0.1720(6) 0.0448(10) 0.1275(6) 0.089 Uiso 1 calc R . 
H40C H -0.1675(6) 0.1286(10) 0.0761(6) 0.089 Uiso 1 calc R . 
C41 C -0.2115(6) 0.1884(11) 0.2045(6) 0.058(3) Uani 1 d . . 
H41A H -0.2015(6) 0.2505(11) 0.2307(6) 0.087 Uiso 1 calc R . 
H41B H -0.1939(6) 0.1190(11) 0.2223(6) 0.087 Uiso 1 calc R . 
H41C H -0.2620(6) 0.1824(11) 0.1944(6) 0.087 Uiso 1 calc R . 
C42 C 0.1121(8) -0.2885(12) 0.1190(7) 0.077(4) Uani 1 d . . 
H42A H 0.1127(8) -0.3268(12) 0.1552(7) 0.115 Uiso 1 calc R . 
H42B H 0.1123(8) -0.3437(12) 0.0889(7) 0.115 Uiso 1 calc R . 
H42C H 0.0700(8) -0.2427(12) 0.1125(7) 0.115 Uiso 1 calc R . 
C43 C 0.1745(8) -0.1557(12) 0.0630(6) 0.069(4) Uani 1 d . . 
H43A H 0.2156(8) -0.1077(12) 0.0628(6) 0.104 Uiso 1 calc R . 
H43B H 0.1321(8) -0.1103(12) 0.0567(6) 0.104 Uiso 1 calc R . 
H43C H 0.1745(8) -0.2114(12) 0.0331(6) 0.104 Uiso 1 calc R . 
C44 C 0.2407(8) -0.2909(12) 0.1273(6) 0.072(4) Uani 1 d . . 
H44A H 0.2425(8) -0.3289(12) 0.1636(6) 0.109 Uiso 1 calc R . 
H44B H 0.2831(8) -0.2463(12) 0.1260(6) 0.109 Uiso 1 calc R . 
H44C H 0.2374(8) -0.3462(12) 0.0970(6) 0.109 Uiso 1 calc R . 
C45 C 0.3743(17) -0.1688(27) -0.0097(15) 0.209(15) Uani 1 d . . 
H45A H 0.3680(17) -0.2170(27) 0.0224(15) 0.313 Uiso 1 calc R . 
H45B H 0.4183(17) -0.1877(27) -0.0244(15) 0.313 Uiso 1 calc R . 
H45C H 0.3355(17) -0.1798(27) -0.0391(15) 0.313 Uiso 1 calc R . 
C46 C 0.3762(14) -0.0527(20) 0.0084(9) 0.117(7) Uani 1 d . . 
C47 C 0.3842(20) 0.0284(25) -0.0257(10) 0.179(14) Uani 1 d . . 
H47A H 0.3794(20) 0.0138(25) -0.0649(10) 0.215 Uiso 1 calc R . 
C48 C 0.3997(20) 0.1376(25) -0.0070(13) 0.182(16) Uani 1 d . . 
H48A H 0.4149(20) 0.1931(25) -0.0312(13) 0.218 Uiso 1 calc R . 
C49 C 0.3919(14) 0.1588(23) 0.0469(14) 0.143(9) Uani 1 d . . 
H49A H 0.3974(14) 0.2327(23) 0.0609(14) 0.172 Uiso 1 calc R . 
C50 C 0.3760(11) 0.0752(24) 0.0819(9) 0.106(6) Uani 1 d . . 
H50A H 0.3675(11) 0.0931(24) 0.1192(9) 0.127 Uiso 1 calc R . 
C51 C 0.3719(13) -0.0335(27) 0.0651(11) 0.142(10) Uani 1 d . . 
H51A H 0.3664(13) -0.0925(27) 0.0907(11) 0.170 Uiso 1 calc R . 
C52 C 0.4789(17) 0.2852(23) 0.3641(13) 0.179(13) Uani 1 d . . 
H52A H 0.5265(17) 0.3137(23) 0.3643(13) 0.268 Uiso 1 calc R . 
H52B H 0.4522(17) 0.3347(23) 0.3863(13) 0.268 Uiso 1 calc R . 
H52C H 0.4566(17) 0.2821(23) 0.3254(13) 0.268 Uiso 1 calc R . 
C53 C 0.4811(13) 0.1650(25) 0.3903(10) 0.124(8) Uani 1 d . . 
C54 C 0.5481(13) 0.1246(32) 0.4052(13) 0.166(13) Uani 1 d . . 
H54A H 0.5884(13) 0.1672(32) 0.3999(13) 0.199 Uiso 1 calc R . 
C55 C 0.5529(15) 0.0122(36) 0.4295(13) 0.172(16) Uani 1 d . . 
H55A H 0.5968(15) -0.0212(36) 0.4408(13) 0.207 Uiso 1 calc R . 
C56 C 0.4927(18) -0.0425(26) 0.4353(10) 0.152(12) Uani 1 d . . 
H56A H 0.4959(18) -0.1152(26) 0.4511(10) 0.182 Uiso 1 calc R . 
C57 C 0.4308(16) -0.0022(23) 0.4208(11) 0.142(10) Uani 1 d . . 
H57A H 0.3899(16) -0.0428(23) 0.4266(11) 0.170 Uiso 1 calc R . 
C58 C 0.4273(13) 0.1004(26) 0.3970(9) 0.121(8) Uani 1 d . . 
H58A H 0.3822(13) 0.1281(26) 0.3841(9) 0.145 Uiso 1 calc R . 
C59 C -0.0314(16) -0.0152(52) 0.0461(24) 0.055(11) Uani 0.50 d P . 
H59A H -0.0468(16) 0.0077(52) 0.0811(24) 0.066 Uiso 0.50 d PR . 
C60 C -0.0270(18) -0.1271(31) 0.0362(14) 0.077(9) Uani 0.50 d P . 
H60A H -0.0408(18) -0.1786(31) 0.0635(14) 0.093 Uiso 0.50 d PR . 
C61 C -0.0116(37) -0.1731(60) -0.0217(35) 0.129(38) Uani 0.50 d P . 
H61A H -0.0115(37) -0.2496(60) -0.0333(35) 0.155 Uiso 0.50 d PR . 
C62 C 0.0114(14) -0.0850(33) -0.0553(13) 0.060(7) Uani 0.50 d P . 
H62A H 0.0221(14) -0.1024(33) -0.0925(13) 0.072 Uiso 0.50 d PR . 
C63 C 0.0094(17) 0.0302(57) -0.0424(24) 0.059(13) Uani 0.50 d P . 
H63A H 0.0268(17) 0.0821(57) -0.0680(24) 0.071 Uiso 0.50 d PR . 
C64 C -0.0036(12) 0.0649(24) 0.0113(14) 0.055(7) Uani 0.50 d P . 
C65 C 0.0005(32) 0.1704(54) 0.0281(28) 0.097(26) Uani 0.50 d P . 
H65A H 0.0161(32) 0.2152(54) -0.0013(28) 0.145 Uiso 0.50 d PR . 
H65B H -0.0437(32) 0.1978(54) 0.0372(28) 0.145 Uiso 0.50 d PR . 
H65C H 0.0340(32) 0.1741(54) 0.0607(28) 0.145 Uiso 0.50 d PR . 
  
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 0.0284(4) 0.0321(4) 0.0363(4) -0.0025(3) -0.0050(3) 0.0008(3) 
Sn2 0.0238(4) 0.0535(5) 0.0427(5) -0.0106(4) -0.0020(3) 0.0006(3) 
Cl1 0.0404(14) 0.058(2) 0.050(2) -0.0097(14) -0.0164(12) -0.0036(13) 
Cl2 0.0437(14) 0.049(2) 0.0405(14) -0.0028(12) 0.0080(11) 0.0076(13) 
O1 0.023(3) 0.032(4) 0.033(3) -0.007(3) 0.005(3) -0.003(3) 
O2 0.039(4) 0.027(4) 0.037(4) 0.000(3) -0.002(3) -0.003(3) 
O3 0.019(3) 0.031(3) 0.035(3) -0.005(3) 0.003(3) 0.003(3) 
O4 0.037(4) 0.034(4) 0.047(4) 0.008(3) -0.008(3) -0.002(3) 
C1 0.017(4) 0.035(6) 0.050(6) 0.001(5) -0.002(4) -0.001(4) 
C2 0.028(5) 0.034(5) 0.051(6) 0.000(5) -0.004(4) -0.003(4) 
C3 0.030(5) 0.025(5) 0.047(6) 0.006(5) -0.004(4) -0.007(4) 
C4 0.028(5) 0.025(5) 0.044(6) -0.001(4) 0.011(4) -0.003(4) 
C5 0.035(5) 0.029(5) 0.044(6) 0.011(5) -0.001(4) -0.003(4) 
C6 0.022(4) 0.022(5) 0.045(5) 0.005(4) -0.001(4) -0.005(4) 
C7 0.023(4) 0.018(4) 0.032(5) 0.003(4) -0.001(4) -0.004(4) 
C8 0.029(5) 0.025(5) 0.049(6) 0.003(5) -0.001(4) -0.002(4) 
C9 0.025(4) 0.030(5) 0.035(5) 0.002(4) 0.002(4) 0.005(4) 
C10 0.035(5) 0.029(5) 0.042(6) 0.005(4) -0.001(4) 0.004(4) 
C11 0.018(4) 0.032(5) 0.047(6) 0.001(5) -0.004(4) -0.004(4) 
C12 0.021(4) 0.040(6) 0.040(5) -0.001(5) -0.002(4) -0.007(4) 
C13 0.026(5) 0.033(5) 0.044(6) 0.001(5) 0.004(4) 0.000(4) 
C14 0.023(4) 0.033(5) 0.059(6) 0.013(5) 0.006(4) 0.001(4) 
C15 0.029(5) 0.025(5) 0.059(6) 0.015(5) 0.007(4) 0.000(4) 
C16 0.028(5) 0.025(5) 0.060(7) 0.009(5) 0.002(4) -0.004(4) 
C17 0.041(6) 0.019(5) 0.064(7) 0.005(5) -0.004(5) -0.003(4) 
C18 0.025(5) 0.024(5) 0.067(7) 0.003(5) 0.003(5) 0.011(4) 
C19 0.018(4) 0.034(6) 0.061(6) 0.013(5) -0.002(4) 0.003(4) 
C20 0.026(5) 0.038(6) 0.071(7) 0.011(6) -0.012(5) -0.002(5) 
C21 0.028(5) 0.037(6) 0.048(6) 0.005(5) -0.004(4) 0.002(4) 
C22 0.025(5) 0.039(6) 0.091(9) 0.005(6) -0.014(5) -0.001(5) 
C23 0.028(5) 0.045(7) 0.076(8) 0.008(6) -0.002(5) -0.003(5) 
C24 0.025(5) 0.039(6) 0.065(7) -0.001(5) -0.014(5) -0.017(5) 
C25 0.025(5) 0.033(5) 0.051(6) -0.003(5) -0.008(4) -0.002(4) 
C26 0.036(5) 0.020(5) 0.036(5) -0.003(4) 0.000(4) -0.003(4) 
C27 0.017(4) 0.037(5) 0.020(4) -0.004(4) -0.002(3) -0.006(4) 
C28 0.030(5) 0.029(5) 0.033(5) 0.004(4) -0.004(4) -0.007(4) 
C29 0.025(6) 0.048(7) 0.131(13) 0.015(8) -0.008(7) -0.004(5) 
C30 0.041(6) 0.061(8) 0.053(7) 0.008(6) 0.008(5) 0.002(6) 
C31 0.017(4) 0.034(6) 0.066(7) 0.003(5) -0.008(4) -0.001(4) 
C32 0.043(6) 0.042(6) 0.063(8) -0.012(6) -0.001(5) 0.001(6) 
C33 0.039(8) 0.081(13) 0.340(34) 0.021(18) 0.048(14) 0.017(9) 
C34 0.056(12) 0.345(49) 0.161(23) -0.031(28) 0.001(13) -0.002(19) 
C35 0.049(10) 0.200(27) 0.434(50) 0.226(32) 0.103(19) 0.057(14) 
C36 0.106(13) 0.083(11) 0.067(9) -0.029(9) -0.003(9) 0.002(10) 
C37 0.065(8) 0.125(14) 0.051(7) 0.018(9) 0.022(7) 0.012(10) 
C38 0.057(7) 0.083(10) 0.051(7) 0.017(7) -0.001(6) 0.005(7) 
C39 0.027(5) 0.053(8) 0.093(10) 0.019(7) -0.009(6) 0.007(5) 
C40 0.044(6) 0.049(7) 0.080(9) 0.000(7) -0.014(6) -0.014(6) 
C41 0.032(6) 0.056(8) 0.085(9) 0.011(7) 0.005(6) 0.004(5) 
C42 0.085(11) 0.050(8) 0.096(11) -0.023(8) 0.013(9) -0.028(8) 
C43 0.086(10) 0.059(9) 0.061(8) -0.004(7) 0.004(7) -0.004(8) 
C44 0.092(11) 0.058(9) 0.065(9) -0.016(7) -0.003(8) 0.027(8) 
C45 0.168(31) 0.164(31) 0.283(43) -0.014(31) -0.023(29) 0.030(25) 
C46 0.185(23) 0.086(14) 0.082(13) 0.009(12) 0.029(14) 0.013(15) 
C47 0.343(47) 0.109(20) 0.092(16) 0.008(16) 0.055(21) 0.047(26) 
C48 0.306(46) 0.120(24) 0.136(23) 0.045(20) 0.098(28) 0.055(26) 
C49 0.137(22) 0.109(19) 0.178(27) 0.020(21) -0.004(20) 0.034(17) 
C50 0.101(14) 0.137(20) 0.084(13) -0.005(14) 0.024(11) -0.013(15) 
C51 0.126(19) 0.177(29) 0.120(19) 0.001(19) 0.005(15) -0.055(20) 
C52 0.221(35) 0.134(26) 0.176(27) 0.010(22) -0.006(25) 0.031(24) 
C53 0.096(15) 0.146(22) 0.123(18) -0.030(17) -0.019(13) 0.037(16) 
C54 0.080(15) 0.197(34) 0.219(32) 0.004(26) 0.012(17) 0.044(20) 
C55 0.102(18) 0.254(45) 0.163(26) -0.078(28) 0.026(18) 0.071(26) 
C56 0.173(27) 0.175(29) 0.109(17) -0.018(18) 0.030(19) 0.088(27) 
C57 0.173(28) 0.102(19) 0.157(23) -0.006(17) 0.047(20) 0.046(19) 
C58 0.103(16) 0.150(24) 0.111(16) -0.024(17) 0.017(13) -0.006(18) 
C59 0.000(18) 0.088(29) 0.075(21) -0.005(19) 0.000(17) 0.009(21) 
C60 0.084(22) 0.089(25) 0.061(18) -0.004(17) 0.017(16) -0.030(21) 
C61 0.081(40) 0.117(53) 0.190(70) 0.115(52) 0.019(35) -0.007(30) 
C62 0.040(14) 0.081(23) 0.062(19) -0.016(18) 0.017(12) -0.015(16) 
C63 0.000(18) 0.097(35) 0.084(21) 0.008(22) 0.017(18) 0.008(21) 
C64 0.027(11) 0.058(19) 0.080(21) -0.018(17) -0.001(12) -0.003(11) 
C65 0.043(20) 0.118(51) 0.128(48) -0.059(41) 0.003(23) -0.038(24) 
  
_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 O2 2.044(7) . ? 
Sn1 O4 2.079(7) . ? 
Sn1 O1 2.124(6) . ? 
Sn1 O3 2.128(6) . ? 
Sn1 Cl1 2.340(3) . ? 
Sn1 Cl2 2.349(3) . ? 
Sn2 O3 2.089(6) . ? 
Sn2 O1 2.118(6) . ? 
O1 C25 1.369(11) . ? 
O2 C26 1.385(11) . ? 
O3 C27 1.383(10) . ? 
O4 C28 1.339(12) . ? 
C1 C25 1.383(14) . ? 
C1 C24 1.428(13) . ? 
C1 C2 1.512(14) . ? 
C2 C3 1.521(12) . ? 
C3 C26 1.379(13) . ? 
C3 C4 1.402(13) . ? 
C4 C5 1.379(13) . ? 
C5 C6 1.402(13) . ? 
C5 C30 1.54(2) . ? 
C6 C7 1.388(13) . ? 
C7 C26 1.438(12) . ? 
C7 C8 1.514(12) . ? 
C8 C9 1.537(13) . ? 
C9 C27 1.394(13) . ? 
C9 C10 1.399(13) . ? 
C10 C11 1.378(14) . ? 
C11 C12 1.426(14) . ? 
C11 C31 1.523(12) . ? 
C12 C13 1.389(13) . ? 
C13 C27 1.390(13) . ? 
C13 C14 1.525(13) . ? 
C14 C15 1.521(13) . ? 
C15 C28 1.390(13) . ? 
C15 C16 1.425(15) . ? 
C16 C17 1.397(14) . ? 
C17 C18 1.400(14) . ? 
C17 C32 1.54(2) . ? 
C18 C19 1.400(15) . ? 
C19 C28 1.439(14) . ? 
C19 C20 1.511(13) . ? 
C20 C21 1.491(14) . ? 
C21 C22 1.383(14) . ? 
C21 C25 1.415(14) . ? 
C22 C23 1.39(2) . ? 
C23 C24 1.39(2) . ? 
C23 C29 1.55(2) . ? 
C29 C35 1.42(2) . ? 
C29 C33 1.47(2) . ? 
C29 C34 1.54(3) . ? 
C30 C37 1.50(2) . ? 
C30 C38 1.52(2) . ? 
C30 C36 1.57(2) . ? 
C31 C40 1.51(2) . ? 
C31 C39 1.534(15) . ? 
C31 C41 1.55(2) . ? 
C32 C43 1.53(2) . ? 
C32 C42 1.53(2) . ? 
C32 C44 1.54(2) . ? 
C45 C46 1.46(3) . ? 
C46 C47 1.29(3) . ? 
C46 C51 1.39(3) . ? 
C47 C48 1.41(4) . ? 
C48 C49 1.34(3) . ? 
C49 C50 1.36(3) . ? 
C50 C51 1.36(3) . ? 
C52 C53 1.57(4) . ? 
C53 C58 1.32(3) . ? 
C53 C54 1.39(3) . ? 
C54 C55 1.47(4) . ? 
C55 C56 1.35(4) . ? 
C56 C57 1.30(3) . ? 
C57 C58 1.36(3) . ? 
C59 C63 0.48(4) 3 ? 
C59 C62 1.28(7) 3 ? 
C59 C60 1.37(7) . ? 
C59 C64 1.42(7) . ? 
C59 C64 1.70(6) 3 ? 
C60 C63 1.22(7) 3 ? 
C60 C64 1.53(5) 3 ? 
C60 C61 1.55(10) . ? 
C60 C65 1.75(7) 3 ? 
C61 C65 0.28(14) 3 ? 
C61 C64 1.35(8) 3 ? 
C61 C62 1.43(6) . ? 
C62 C64 1.11(4) 3 ? 
C62 C65 1.25(7) 3 ? 
C62 C59 1.28(7) 3 ? 
C62 C63 1.42(7) . ? 
C63 C59 0.48(4) 3 ? 
C63 C60 1.22(7) 3 ? 
C63 C64 1.38(7) 3 ? 
C63 C64 1.40(6) . ? 
C64 C62 1.11(4) 3 ? 
C64 C65 1.33(6) . ? 
C64 C61 1.35(8) 3 ? 
C64 C63 1.38(7) 3 ? 
C64 C60 1.53(5) 3 ? 
C64 C64 1.66(5) 3 ? 
C64 C59 1.70(6) 3 ? 
C65 C61 0.28(14) 3 ? 
C65 C62 1.25(7) 3 ? 
C65 C60 1.75(7) 3 ? 
  
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 
O2 Sn1 O4 160.1(3) . . ? 
O2 Sn1 O1 82.7(3) . . ? 
O4 Sn1 O1 81.7(3) . . ? 
O2 Sn1 O3 81.2(3) . . ? 
O4 Sn1 O3 82.3(3) . . ? 
O1 Sn1 O3 72.0(2) . . ? 
O2 Sn1 Cl1 96.2(2) . . ? 
O4 Sn1 Cl1 97.1(2) . . ? 
O1 Sn1 Cl1 93.5(2) . . ? 
O3 Sn1 Cl1 165.5(2) . . ? 
O2 Sn1 Cl2 98.1(2) . . ? 
O4 Sn1 Cl2 94.0(2) . . ? 
O1 Sn1 Cl2 165.6(2) . . ? 
O3 Sn1 Cl2 93.8(2) . . ? 
Cl1 Sn1 Cl2 100.71(11) . . ? 
O3 Sn2 O1 72.9(2) . . ? 
C25 O1 Sn2 120.9(6) . . ? 
C25 O1 Sn1 132.0(6) . . ? 
Sn2 O1 Sn1 107.0(3) . . ? 
C26 O2 Sn1 119.9(6) . . ? 
C27 O3 Sn2 122.5(5) . . ? 
C27 O3 Sn1 129.5(5) . . ? 
Sn2 O3 Sn1 107.9(3) . . ? 
C28 O4 Sn1 119.8(6) . . ? 
C25 C1 C24 117.7(9) . . ? 
C25 C1 C2 121.2(8) . . ? 
C24 C1 C2 121.1(9) . . ? 
C1 C2 C3 116.6(8) . . ? 
C26 C3 C4 119.1(8) . . ? 
C26 C3 C2 121.1(9) . . ? 
C4 C3 C2 119.8(9) . . ? 
C5 C4 C3 123.7(9) . . ? 
C4 C5 C6 116.6(9) . . ? 
C4 C5 C30 121.3(9) . . ? 
C6 C5 C30 122.0(9) . . ? 
C7 C6 C5 122.1(8) . . ? 
C6 C7 C26 119.4(8) . . ? 
C6 C7 C8 120.2(8) . . ? 
C26 C7 C8 120.4(8) . . ? 
C7 C8 C9 118.3(8) . . ? 
C27 C9 C10 117.2(9) . . ? 
C27 C9 C8 121.2(8) . . ? 
C10 C9 C8 121.6(8) . . ? 
C11 C10 C9 122.3(9) . . ? 
C10 C11 C12 118.4(8) . . ? 
C10 C11 C31 123.7(9) . . ? 
C12 C11 C31 117.9(8) . . ? 
C13 C12 C11 120.7(9) . . ? 
C12 C13 C27 118.2(9) . . ? 
C12 C13 C14 119.8(9) . . ? 
C27 C13 C14 121.7(8) . . ? 
C15 C14 C13 117.2(8) . . ? 
C28 C15 C16 120.2(9) . . ? 
C28 C15 C14 121.0(10) . . ? 
C16 C15 C14 118.8(9) . . ? 
C17 C16 C15 121.5(9) . . ? 
C16 C17 C18 117.9(10) . . ? 
C16 C17 C32 120.5(10) . . ? 
C18 C17 C32 121.6(10) . . ? 
C17 C18 C19 122.1(9) . . ? 
C18 C19 C28 119.6(9) . . ? 
C18 C19 C20 120.7(9) . . ? 
C28 C19 C20 119.7(10) . . ? 
C21 C20 C19 117.1(9) . . ? 
C22 C21 C25 115.5(10) . . ? 
C22 C21 C20 124.7(10) . . ? 
C25 C21 C20 119.7(9) . . ? 
C21 C22 C23 124.4(11) . . ? 
C22 C23 C24 118.1(10) . . ? 
C22 C23 C29 120.7(10) . . ? 
C24 C23 C29 121.1(10) . . ? 
C23 C24 C1 120.7(10) . . ? 
O1 C25 C1 117.8(9) . . ? 
O1 C25 C21 118.9(9) . . ? 
C1 C25 C21 123.3(9) . . ? 
C3 C26 O2 122.4(8) . . ? 
C3 C26 C7 119.0(8) . . ? 
O2 C26 C7 118.6(8) . . ? 
O3 C27 C13 117.9(8) . . ? 
O3 C27 C9 119.1(8) . . ? 
C13 C27 C9 122.9(8) . . ? 
O4 C28 C15 121.2(9) . . ? 
O4 C28 C19 120.0(8) . . ? 
C15 C28 C19 118.7(9) . . ? 
C35 C29 C33 112.5(19) . . ? 
C35 C29 C34 106.9(20) . . ? 
C33 C29 C34 104.1(18) . . ? 
C35 C29 C23 113.3(12) . . ? 
C33 C29 C23 112.4(11) . . ? 
C34 C29 C23 106.9(14) . . ? 
C37 C30 C38 108.2(11) . . ? 
C37 C30 C5 111.8(10) . . ? 
C38 C30 C5 112.8(10) . . ? 
C37 C30 C36 106.8(12) . . ? 
C38 C30 C36 109.5(12) . . ? 
C5 C30 C36 107.6(10) . . ? 
C40 C31 C11 110.3(9) . . ? 
C40 C31 C39 109.6(10) . . ? 
C11 C31 C39 110.8(9) . . ? 
C40 C31 C41 110.1(10) . . ? 
C11 C31 C41 109.3(9) . . ? 
C39 C31 C41 106.7(9) . . ? 
C43 C32 C42 108.5(11) . . ? 
C43 C32 C44 108.9(11) . . ? 
C42 C32 C44 107.2(11) . . ? 
C43 C32 C17 109.6(10) . . ? 
C42 C32 C17 111.1(10) . . ? 
C44 C32 C17 111.5(10) . . ? 
C47 C46 C51 121.1(25) . . ? 
C47 C46 C45 122.4(25) . . ? 
C51 C46 C45 116.5(26) . . ? 
C46 C47 C48 122.6(24) . . ? 
C49 C48 C47 116.1(26) . . ? 
C48 C49 C50 120.5(28) . . ? 
C51 C50 C49 122.2(23) . . ? 
C50 C51 C46 116.0(25) . . ? 
C58 C53 C54 119.1(30) . . ? 
C58 C53 C52 126.9(25) . . ? 
C54 C53 C52 114.0(30) . . ? 
C53 C54 C55 116.0(31) . . ? 
C56 C55 C54 118.0(29) . . ? 
C57 C56 C55 124.3(35) . . ? 
C56 C57 C58 117.0(32) . . ? 
C53 C58 C57 125.5(29) . . ? 
C63 C59 C62 97.4(100) 3 3 ? 
C63 C59 C60 61.7(100) 3 . ? 
C62 C59 C60 158.9(35) 3 . ? 
C63 C59 C64 75.4(100) 3 . ? 
C62 C59 C64 48.3(26) 3 . ? 
C60 C59 C64 122.0(43) . . ? 
C63 C59 C64 44.2(100) 3 3 ? 
C62 C59 C64 109.4(38) 3 3 ? 
C60 C59 C64 58.6(28) . 3 ? 
C64 C59 C64 63.5(28) . 3 ? 
C63 C60 C59 20.2(17) 3 . ? 
C63 C60 C64 60.1(31) 3 3 ? 
C59 C60 C64 71.7(29) . 3 ? 
C63 C60 C61 111.9(42) 3 . ? 
C59 C60 C61 121.8(41) . . ? 
C64 C60 C61 51.9(27) 3 . ? 
C63 C60 C65 106.8(39) 3 3 ? 
C59 C60 C65 118.3(39) . 3 ? 
C64 C60 C65 47.2(25) 3 3 ? 
C61 C60 C65 6.7(40) . 3 ? 
C65 C61 C64 80.0(100) 3 3 ? 
C65 C61 C62 45.7(100) 3 . ? 
C64 C61 C62 46.9(24) 3 . ? 
C65 C61 C60 133.0(100) 3 . ? 
C64 C61 C60 63.2(50) 3 . ? 
C62 C61 C60 110.0(61) . . ? 
C64 C62 C65 68.3(35) 3 3 ? 
C64 C62 C59 72.5(36) 3 3 ? 
C65 C62 C59 138.8(44) 3 3 ? 
C64 C62 C63 64.6(34) 3 . ? 
C65 C62 C63 132.5(43) 3 . ? 
C59 C62 C63 19.5(17) 3 . ? 
C64 C62 C61 62.8(44) 3 . ? 
C65 C62 C61 9.1(60) 3 . ? 
C59 C62 C61 135.0(55) 3 . ? 
C63 C62 C61 125.6(52) . . ? 
C59 C63 C60 98.2(100) 3 3 ? 
C59 C63 C64 85.0(100) 3 3 ? 
C60 C63 C64 139.9(53) 3 3 ? 
C59 C63 C64 122.1(100) 3 . ? 
C60 C63 C64 71.2(37) 3 . ? 
C64 C63 C64 73.4(34) 3 . ? 
C59 C63 C62 63.1(100) 3 . ? 
C60 C63 C62 161.1(36) 3 . ? 
C64 C63 C62 46.7(27) 3 . ? 
C64 C63 C62 120.1(49) . . ? 
C62 C64 C65 60.9(35) 3 . ? 
C62 C64 C61 70.3(42) 3 3 ? 
C65 C64 C61 11.9(59) . 3 ? 
C62 C64 C63 68.7(36) 3 3 ? 
C65 C64 C63 129.3(50) . 3 ? 
C61 C64 C63 136.7(49) 3 3 ? 
C62 C64 C63 174.5(42) 3 . ? 
C65 C64 C63 123.4(53) . . ? 
C61 C64 C63 113.6(52) 3 . ? 
C63 C64 C63 106.6(34) 3 . ? 
C62 C64 C59 59.2(37) 3 . ? 
C65 C64 C59 118.9(50) . . ? 
C61 C64 C59 129.3(51) 3 . ? 
C63 C64 C59 19.6(19) 3 . ? 
C63 C64 C59 117.1(48) . . ? 
C62 C64 C60 134.7(33) 3 3 ? 
C65 C64 C60 75.2(40) . 3 ? 
C61 C64 C60 64.9(40) 3 3 ? 
C63 C64 C60 150.3(31) 3 3 ? 
C63 C64 C60 48.8(31) . 3 ? 
C59 C64 C60 165.8(36) . 3 ? 
C62 C64 C64 122.6(45) 3 3 ? 
C65 C64 C64 171.5(41) . 3 ? 
C61 C64 C64 160.1(49) 3 3 ? 
C63 C64 C64 54.0(30) 3 3 ? 
C63 C64 C64 52.6(32) . 3 ? 
C59 C64 C64 66.7(30) . 3 ? 
C60 C64 C64 99.4(30) 3 3 ? 
C62 C64 C59 161.9(31) 3 3 ? 
C65 C64 C59 124.2(48) . 3 ? 
C61 C64 C59 112.9(48) 3 3 ? 
C63 C64 C59 102.1(37) 3 3 ? 
C63 C64 C59 13.7(24) . 3 ? 
C59 C64 C59 116.5(28) . 3 ? 
C60 C64 C59 49.7(27) 3 3 ? 
C64 C64 C59 49.8(27) 3 3 ? 
C61 C65 C62 125.1(100) 3 3 ? 
C61 C65 C64 88.1(100) 3 . ? 
C62 C65 C64 50.8(31) 3 . ? 
C61 C65 C60 40.4(100) 3 3 ? 
C62 C65 C60 107.6(39) 3 3 ? 
C64 C65 C60 57.6(29) . 3 ? 
  
_refine_diff_density_max    3.490 
_refine_diff_density_min   -3.888 
_refine_diff_density_rms    0.339 
  
#===END


data_bmcb16 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C47.50 H59 Cl7 Ge2 O4' 
_chemical_formula_weight          1087.28 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 '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' 
 'Ge'  'Ge'   0.1547   1.8001 
 '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                    13.201(2) 
_cell_length_b                    14.188(2) 
_cell_length_c                    15.212(2) 
_cell_angle_alpha                 84.630(10) 
_cell_angle_beta                  73.460(10) 
_cell_angle_gamma                 64.980(10) 
_cell_volume                      2473.8(6) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     183(2) 
_cell_measurement_reflns_used     71 
_cell_measurement_theta_min       4.93 
_cell_measurement_theta_max       12.23 
  
_exptl_crystal_description        needle 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           1.2 
_exptl_crystal_size_mid           0.30 
_exptl_crystal_size_min           0.30 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.460 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1118 
_exptl_absorpt_coefficient_mu     1.635 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       183(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 P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         -9800.00 
_diffrn_reflns_number             11358 
_diffrn_reflns_av_R_equivalents   0.1596 
_diffrn_reflns_av_sigmaI/netI     0.1793 
_diffrn_reflns_limit_h_min        -1 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          1.40 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              9687 
_reflns_number_observed           4601 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 
  
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 1 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
 are based on F, with F set to zero for negative F^2^. The observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.1355P)^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     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0192(17) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          9686 
_refine_ls_number_parameters      551 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1679 
_refine_ls_R_factor_obs           0.0860 
_refine_ls_wR_factor_all          0.2629 
_refine_ls_wR_factor_obs          0.2114 
_refine_ls_goodness_of_fit_all    0.959 
_refine_ls_goodness_of_fit_obs    1.140 
_refine_ls_restrained_S_all       0.960 
_refine_ls_restrained_S_obs       1.140 
_refine_ls_shift/esd_max          -0.009 
_refine_ls_shift/esd_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Ge1 Ge 0.09496(8) 0.90347(8) 0.43141(6) 0.0322(3) Uani 1 d . . 
Ge2 Ge 0.01478(8) 0.95238(7) 0.09833(6) 0.0307(3) Uani 1 d . . 
Cl1 Cl 0.1778(8) 1.6007(6) 0.5095(7) 0.262(6) Uani 1 d . . 
Cl2 Cl 0.1122(4) 1.4337(4) 0.5736(3) 0.117(2) Uani 1 d . . 
Cl3 Cl 0.1882(9) 0.6696(5) 0.2903(7) 0.274(6) Uani 1 d . . 
Cl4 Cl 0.1119(4) 0.6688(3) 0.1364(3) 0.107(2) Uani 1 d . . 
Cl5 Cl -0.2765(3) 0.8082(3) 0.2772(2) 0.0760(10) Uani 1 d . . 
Cl6 Cl -0.4769(3) 0.9928(2) 0.3632(2) 0.0729(10) Uani 1 d . . 
Cl7 Cl 0.5148(4) 0.5387(3) -0.0918(4) 0.116(2) Uani 1 d . . 
O1 O 0.0397(5) 1.0552(5) 0.4572(4) 0.0331(14) Uani 1 d . . 
O2 O 0.0002(4) 0.9316(5) 0.3549(4) 0.0308(14) Uani 1 d . . 
O3 O 0.0315(5) 0.9165(4) -0.0292(4) 0.0314(14) Uani 1 d . . 
O4 O -0.1359(5) 0.9640(4) 0.1346(4) 0.0315(14) Uani 1 d . . 
C1 C 0.1896(8) 1.1065(7) 0.5323(6) 0.031(2) Uani 1 d . . 
H1A H 0.2606(8) 1.1135(7) 0.5337(6) 0.037 Uiso 1 calc R . 
H1B H 0.1239(8) 1.1577(7) 0.5779(6) 0.037 Uiso 1 calc R . 
C2 C 0.1702(7) 1.1384(6) 0.4378(6) 0.027(2) Uani 1 d . . 
C3 C 0.2251(7) 1.1960(7) 0.3826(6) 0.032(2) Uani 1 d . . 
H3A H 0.2786(7) 1.2107(7) 0.4031(6) 0.038 Uiso 1 calc R . 
C4 C 0.2048(8) 1.2335(7) 0.2976(6) 0.036(2) Uani 1 d . . 
C5 C 0.1239(7) 1.2128(7) 0.2702(6) 0.031(2) Uani 1 d . . 
H5A H 0.1058(7) 1.2402(7) 0.2145(6) 0.038 Uiso 1 calc R . 
C6 C 0.0685(7) 1.1528(7) 0.3224(6) 0.032(2) Uani 1 d . . 
C7 C -0.0124(7) 1.1289(7) 0.2821(5) 0.032(2) Uani 1 d . . 
H7A H -0.0431(7) 1.1865(7) 0.2416(5) 0.038 Uiso 1 calc R . 
H7B H 0.0357(7) 1.0652(7) 0.2427(5) 0.038 Uiso 1 calc R . 
C8 C -0.1147(7) 1.1134(7) 0.3464(6) 0.027(2) Uani 1 d . . 
C9 C -0.2243(8) 1.1986(7) 0.3747(6) 0.036(2) Uani 1 d . . 
H9A H -0.2319(8) 1.2656(7) 0.3530(6) 0.043 Uiso 1 calc R . 
C10 C -0.3217(8) 1.1884(7) 0.4330(6) 0.034(2) Uani 1 d . . 
C11 C -0.3060(8) 1.0870(7) 0.4616(6) 0.034(2) Uani 1 d . . 
H11A H -0.3707(8) 1.0773(7) 0.5012(6) 0.040 Uiso 1 calc R . 
C12 C -0.2019(7) 1.0014(7) 0.4352(6) 0.028(2) Uani 1 d . . 
C13 C 0.0934(8) 1.1171(7) 0.4045(6) 0.030(2) Uani 1 d . . 
C14 C -0.1044(7) 1.0147(7) 0.3759(5) 0.029(2) Uani 1 d . . 
C15 C 0.2722(8) 1.2940(7) 0.2392(6) 0.035(2) Uani 1 d . . 
C16 C -0.4376(8) 1.2796(8) 0.4668(7) 0.047(3) Uani 1 d . . 
C17 C 0.4033(9) 1.2227(9) 0.2128(8) 0.059(3) Uani 1 d . . 
H17A H 0.4176(9) 1.1611(9) 0.1786(8) 0.089 Uiso 1 calc R . 
H17B H 0.4294(9) 1.2012(9) 0.2685(8) 0.089 Uiso 1 calc R . 
H17C H 0.4461(9) 1.2606(9) 0.1744(8) 0.089 Uiso 1 calc R . 
C18 C 0.2473(11) 1.3903(9) 0.2923(8) 0.061(3) Uani 1 d . . 
H18A H 0.2904(11) 1.4284(9) 0.2547(8) 0.092 Uiso 1 calc R . 
H18B H 0.2715(11) 1.3697(9) 0.3489(8) 0.092 Uiso 1 calc R . 
H18C H 0.1639(11) 1.4351(9) 0.3075(8) 0.092 Uiso 1 calc R . 
C19 C 0.2408(11) 1.3266(10) 0.1474(8) 0.071(4) Uani 1 d . . 
H19A H 0.2568(11) 1.2646(10) 0.1129(8) 0.106 Uiso 1 calc R . 
H19B H 0.2876(11) 1.3624(10) 0.1114(8) 0.106 Uiso 1 calc R . 
H19C H 0.1582(11) 1.3734(10) 0.1595(8) 0.106 Uiso 1 calc R . 
C20 C -0.4447(14) 1.3181(14) 0.5584(11) 0.136(9) Uani 1 d . . 
H20A H -0.3788(14) 1.3356(14) 0.5524(11) 0.204 Uiso 1 calc R . 
H20B H -0.4426(14) 1.2636(14) 0.6034(11) 0.204 Uiso 1 calc R . 
H20C H -0.5174(14) 1.3802(14) 0.5790(11) 0.204 Uiso 1 calc R . 
C21 C -0.4515(13) 1.3703(11) 0.4008(11) 0.127(8) Uani 1 d . . 
H21A H -0.3873(13) 1.3907(11) 0.3926(11) 0.191 Uiso 1 calc R . 
H21B H -0.5254(13) 1.4295(11) 0.4263(11) 0.191 Uiso 1 calc R . 
H21C H -0.4509(13) 1.3484(11) 0.3413(11) 0.191 Uiso 1 calc R . 
C22 C -0.5378(10) 1.2531(11) 0.4757(15) 0.125(8) Uani 1 d . . 
H22A H -0.5330(10) 1.2281(11) 0.4162(15) 0.187 Uiso 1 calc R . 
H22B H -0.6105(10) 1.3152(11) 0.4963(15) 0.187 Uiso 1 calc R . 
H22C H -0.5358(10) 1.1986(11) 0.5207(15) 0.187 Uiso 1 calc R . 
C23 C 0.2710(8) 0.8170(7) -0.1430(6) 0.034(2) Uani 1 d . . 
H23A H 0.3510(8) 0.7615(7) -0.1599(6) 0.041 Uiso 1 calc R . 
H23B H 0.2582(8) 0.8567(7) -0.1989(6) 0.041 Uiso 1 calc R . 
C24 C 0.1856(7) 0.7643(6) -0.1152(6) 0.028(2) Uani 1 d . . 
C25 C 0.2221(8) 0.6642(6) -0.1451(6) 0.031(2) Uani 1 d . . 
H25A H 0.3006(8) 0.6281(6) -0.1793(6) 0.037 Uiso 1 calc R . 
C26 C 0.1478(7) 0.6119(7) -0.1271(6) 0.030(2) Uani 1 d . . 
C27 C 0.0346(8) 0.6671(7) -0.0765(6) 0.032(2) Uani 1 d . . 
H27A H -0.0174(8) 0.6343(7) -0.0640(6) 0.039 Uiso 1 calc R . 
C28 C -0.0074(8) 0.7690(6) -0.0429(5) 0.029(2) Uani 1 d . . 
C29 C -0.1321(7) 0.8198(6) 0.0164(6) 0.031(2) Uani 1 d . . 
H29A H -0.1760(7) 0.7854(6) 0.0001(6) 0.037 Uiso 1 calc R . 
H29B H -0.1310(7) 0.8034(6) 0.0809(6) 0.037 Uiso 1 calc R . 
C30 C -0.2008(8) 0.9363(7) 0.0130(6) 0.033(2) Uani 1 d . . 
C31 C -0.2651(7) 0.9785(7) -0.0489(7) 0.035(2) Uani 1 d . . 
H31A H -0.2649(7) 0.9327(7) -0.0908(7) 0.042 Uiso 1 calc R . 
C32 C -0.3302(8) 1.0843(7) -0.0534(7) 0.037(2) Uani 1 d . . 
C33 C -0.3302(8) 1.1496(7) 0.0096(6) 0.037(2) Uani 1 d . . 
H33A H -0.3754(8) 1.2224(7) 0.0091(6) 0.044 Uiso 1 calc R . 
C34 C -0.2652(7) 1.1107(7) 0.0736(6) 0.031(2) Uani 1 d . . 
C35 C 0.0704(7) 0.8149(6) -0.0630(6) 0.027(2) Uani 1 d . . 
C36 C -0.2029(7) 1.0035(7) 0.0753(6) 0.031(2) Uani 1 d . . 
C37 C 0.1918(8) 0.4996(7) -0.1550(7) 0.042(2) Uani 1 d . . 
C38 C -0.4010(9) 1.1289(8) -0.1226(7) 0.044(2) Uani 1 d . . 
C39 C 0.2235(12) 0.4336(8) -0.0744(9) 0.077(4) Uani 1 d . . 
H39A H 0.1555(12) 0.4548(8) -0.0209(9) 0.115 Uiso 1 calc R . 
H39B H 0.2865(12) 0.4430(8) -0.0601(9) 0.115 Uiso 1 calc R . 
H39C H 0.2489(12) 0.3602(8) -0.0902(9) 0.115 Uiso 1 calc R . 
C40 C 0.2984(12) 0.4641(9) -0.2347(9) 0.084(5) Uani 1 d . . 
H40A H 0.3227(12) 0.3906(9) -0.2495(9) 0.126 Uiso 1 calc R . 
H40B H 0.3610(12) 0.4726(9) -0.2188(9) 0.126 Uiso 1 calc R . 
H40C H 0.2811(12) 0.5058(9) -0.2880(9) 0.126 Uiso 1 calc R . 
C41 C 0.0948(13) 0.4766(11) -0.1685(12) 0.107(6) Uani 1 d . . 
H41A H 0.0278(13) 0.5015(11) -0.1144(12) 0.161 Uiso 1 calc R . 
H41B H 0.1220(13) 0.4013(11) -0.1772(12) 0.161 Uiso 1 calc R . 
H41C H 0.0719(13) 0.5120(11) -0.2228(12) 0.161 Uiso 1 calc R . 
C42 C -0.3286(13) 1.0831(12) -0.2150(9) 0.101(6) Uani 1 d . . 
H42A H -0.2966(13) 1.0070(12) -0.2127(9) 0.152 Uiso 1 calc R . 
H42B H -0.2649(13) 1.1053(12) -0.2352(9) 0.152 Uiso 1 calc R . 
H42C H -0.3764(13) 1.1066(12) -0.2583(9) 0.152 Uiso 1 calc R . 
C43 C -0.5030(11) 1.0986(16) -0.0982(12) 0.123(7) Uani 1 d . . 
H43A H -0.5532(11) 1.1276(16) -0.0372(12) 0.185 Uiso 1 calc R . 
H43B H -0.4741(11) 1.0226(16) -0.0982(12) 0.185 Uiso 1 calc R . 
H43C H -0.5475(11) 1.1261(16) -0.1436(12) 0.185 Uiso 1 calc R . 
C44 C -0.4511(17) 1.2453(11) -0.1240(13) 0.136(9) Uani 1 d . . 
H44A H -0.4987(17) 1.2741(11) -0.0623(13) 0.203 Uiso 1 calc R . 
H44B H -0.4995(17) 1.2696(11) -0.1669(13) 0.203 Uiso 1 calc R . 
H44C H -0.3880(17) 1.2683(11) -0.1437(13) 0.203 Uiso 1 calc R . 
C45 C 0.0753(16) 1.5683(15) 0.5614(15) 0.144(9) Uani 1 d . . 
H45A H 0.0145(16) 1.5970(15) 0.5282(15) 0.173 Uiso 1 calc R . 
H45B H 0.0406(16) 1.6020(15) 0.6234(15) 0.173 Uiso 1 calc R . 
C46 C 0.0738(16) 0.7061(12) 0.2462(9) 0.102(6) Uani 1 d . . 
H46A H 0.0201(16) 0.6761(12) 0.2828(9) 0.123 Uiso 1 calc R . 
H46B H 0.0314(16) 0.7828(12) 0.2517(9) 0.123 Uiso 1 calc R . 
C47 C -0.3453(9) 0.9465(8) 0.2783(7) 0.051(3) Uani 1 d . . 
H47A H -0.2937(9) 0.9754(8) 0.2897(7) 0.061 Uiso 1 calc R . 
H47B H -0.3592(9) 0.9697(8) 0.2177(7) 0.061 Uiso 1 calc R . 
C48 C 0.5796(23) 0.4660(19) -0.0152(20) 0.078(8) Uani 0.50 d P . 
H48A H 0.6336(23) 0.4929(19) -0.0052(20) 0.093 Uiso 0.50 calc PR . 
H48B H 0.6267(23) 0.3942(19) -0.0411(20) 0.093 Uiso 0.50 calc PR . 
  
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 
Ge1 0.0284(5) 0.0382(6) 0.0311(6) 0.0071(4) -0.0066(4) -0.0171(5) 
Ge2 0.0268(5) 0.0320(6) 0.0334(6) 0.0061(4) -0.0071(4) -0.0141(4) 
Cl1 0.216(8) 0.181(7) 0.343(12) -0.087(7) 0.110(8) -0.137(7) 
Cl2 0.098(3) 0.106(3) 0.112(3) 0.009(3) -0.005(3) -0.027(3) 
Cl3 0.404(13) 0.083(4) 0.383(12) -0.033(5) -0.322(12) -0.001(6) 
Cl4 0.147(4) 0.087(3) 0.069(2) 0.004(2) -0.039(3) -0.025(3) 
Cl5 0.084(2) 0.058(2) 0.070(2) -0.006(2) 0.001(2) -0.027(2) 
Cl6 0.053(2) 0.067(2) 0.075(2) 0.016(2) 0.010(2) -0.023(2) 
Cl7 0.100(3) 0.089(3) 0.140(4) 0.044(3) -0.025(3) -0.036(3) 
O1 0.042(4) 0.044(4) 0.026(3) 0.015(3) -0.008(3) -0.033(3) 
O2 0.010(3) 0.042(4) 0.031(3) 0.002(3) 0.004(2) -0.010(3) 
O3 0.019(3) 0.033(3) 0.038(3) 0.010(3) 0.001(3) -0.015(3) 
O4 0.021(3) 0.033(3) 0.038(3) 0.007(3) -0.007(3) -0.011(3) 
C1 0.030(5) 0.039(5) 0.028(4) 0.004(4) -0.005(4) -0.022(4) 
C2 0.020(4) 0.032(5) 0.028(4) 0.007(4) -0.003(3) -0.012(4) 
C3 0.028(5) 0.044(5) 0.030(5) 0.006(4) -0.004(4) -0.024(4) 
C4 0.032(5) 0.038(5) 0.033(5) 0.006(4) 0.000(4) -0.015(4) 
C5 0.029(5) 0.037(5) 0.027(4) 0.012(4) -0.004(4) -0.017(4) 
C6 0.024(5) 0.037(5) 0.031(5) 0.008(4) -0.001(4) -0.013(4) 
C7 0.032(5) 0.046(6) 0.020(4) 0.011(4) -0.003(4) -0.023(4) 
C8 0.022(4) 0.035(5) 0.030(4) 0.004(4) -0.005(4) -0.017(4) 
C9 0.041(5) 0.034(5) 0.036(5) 0.010(4) -0.010(4) -0.020(4) 
C10 0.031(5) 0.039(5) 0.026(5) 0.003(4) -0.003(4) -0.013(4) 
C11 0.028(5) 0.043(5) 0.028(5) 0.009(4) -0.004(4) -0.016(4) 
C12 0.020(4) 0.035(5) 0.028(4) 0.006(4) -0.007(3) -0.012(4) 
C13 0.035(5) 0.038(5) 0.022(4) 0.006(4) 0.000(4) -0.025(4) 
C14 0.024(4) 0.045(5) 0.020(4) 0.002(4) -0.002(3) -0.020(4) 
C15 0.031(5) 0.037(5) 0.039(5) 0.012(4) -0.003(4) -0.020(4) 
C16 0.032(5) 0.049(6) 0.051(6) 0.003(5) 0.003(5) -0.017(5) 
C17 0.041(6) 0.066(8) 0.059(7) 0.023(6) -0.001(5) -0.024(6) 
C18 0.082(9) 0.055(7) 0.061(7) 0.018(6) -0.010(6) -0.051(7) 
C19 0.074(9) 0.094(10) 0.064(8) 0.042(7) -0.021(7) -0.060(8) 
C20 0.085(12) 0.149(16) 0.094(12) -0.069(12) -0.026(10) 0.044(11) 
C21 0.080(11) 0.071(10) 0.118(13) 0.056(9) 0.039(9) 0.021(8) 
C22 0.027(7) 0.067(10) 0.262(24) 0.032(12) -0.024(10) -0.018(7) 
C23 0.029(5) 0.043(5) 0.030(5) -0.001(4) 0.000(4) -0.020(4) 
C24 0.025(4) 0.025(4) 0.027(4) 0.002(3) 0.001(4) -0.012(4) 
C25 0.030(5) 0.026(5) 0.032(5) 0.004(4) -0.007(4) -0.009(4) 
C26 0.030(5) 0.028(5) 0.027(4) 0.005(4) -0.005(4) -0.010(4) 
C27 0.032(5) 0.031(5) 0.033(5) 0.012(4) -0.007(4) -0.015(4) 
C28 0.041(5) 0.027(4) 0.021(4) 0.009(3) -0.008(4) -0.016(4) 
C29 0.033(5) 0.020(4) 0.038(5) 0.002(4) -0.005(4) -0.014(4) 
C30 0.029(5) 0.035(5) 0.040(5) 0.010(4) -0.008(4) -0.022(4) 
C31 0.026(5) 0.034(5) 0.045(6) 0.002(4) -0.005(4) -0.016(4) 
C32 0.031(5) 0.036(5) 0.044(6) 0.010(4) -0.016(4) -0.013(4) 
C33 0.041(6) 0.026(5) 0.046(6) 0.005(4) -0.016(5) -0.014(4) 
C34 0.024(4) 0.031(5) 0.037(5) 0.002(4) -0.002(4) -0.014(4) 
C35 0.024(4) 0.021(4) 0.031(5) 0.003(3) -0.006(4) -0.007(4) 
C36 0.024(5) 0.034(5) 0.037(5) 0.011(4) -0.006(4) -0.016(4) 
C37 0.032(5) 0.023(5) 0.062(7) 0.002(4) -0.012(5) -0.003(4) 
C38 0.038(6) 0.044(6) 0.048(6) 0.005(5) -0.015(5) -0.015(5) 
C39 0.084(10) 0.034(6) 0.082(9) 0.018(6) 0.000(8) -0.014(6) 
C40 0.096(11) 0.039(7) 0.080(9) -0.009(6) 0.033(8) -0.027(7) 
C41 0.081(11) 0.064(9) 0.183(18) -0.055(11) -0.044(11) -0.020(8) 
C42 0.083(11) 0.102(12) 0.069(9) 0.005(8) -0.028(8) 0.012(9) 
C43 0.047(8) 0.222(21) 0.121(14) 0.068(14) -0.049(9) -0.069(11) 
C44 0.213(22) 0.057(9) 0.181(19) 0.038(11) -0.163(18) -0.035(12) 
C45 0.088(14) 0.120(16) 0.177(21) 0.053(14) -0.004(13) -0.028(12) 
C46 0.166(17) 0.081(11) 0.058(9) 0.010(8) -0.041(10) -0.044(11) 
C47 0.052(7) 0.055(7) 0.042(6) 0.006(5) 0.001(5) -0.028(6) 
C48 0.074(18) 0.043(14) 0.116(24) 0.007(14) -0.031(18) -0.022(13) 
  
_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 
Ge1 O2 1.844(6) . ? 
Ge1 O1 1.991(6) 2_576 ? 
Ge1 O1 1.997(6) . ? 
Ge2 O4 1.845(6) . ? 
Ge2 O3 1.980(6) . ? 
Ge2 O3 1.994(6) 2_575 ? 
Cl1 C45 1.59(2) . ? 
Cl2 C45 1.77(2) . ? 
Cl3 C46 1.69(2) . ? 
Cl4 C46 1.669(14) . ? 
Cl5 C47 1.779(11) . ? 
Cl6 C47 1.742(10) . ? 
Cl7 C48 1.66(3) . ? 
Cl7 C48 1.76(3) 2_665 ? 
O1 C13 1.410(9) . ? 
O1 Ge1 1.991(6) 2_576 ? 
O2 C14 1.357(10) . ? 
O3 C35 1.403(10) . ? 
O3 Ge2 1.994(6) 2_575 ? 
O4 C36 1.360(10) . ? 
C1 C12 1.519(12) 2_576 ? 
C1 C2 1.524(11) . ? 
C2 C3 1.387(11) . ? 
C2 C13 1.399(12) . ? 
C3 C4 1.404(12) . ? 
C4 C5 1.394(13) . ? 
C4 C15 1.539(12) . ? 
C5 C6 1.400(11) . ? 
C6 C13 1.378(12) . ? 
C6 C7 1.532(12) . ? 
C7 C8 1.513(11) . ? 
C8 C14 1.392(12) . ? 
C8 C9 1.415(12) . ? 
C9 C10 1.394(12) . ? 
C10 C11 1.408(12) . ? 
C10 C16 1.511(13) . ? 
C11 C12 1.375(12) . ? 
C12 C14 1.422(11) . ? 
C12 C1 1.519(12) 2_576 ? 
C15 C18 1.518(14) . ? 
C15 C17 1.543(13) . ? 
C15 C19 1.544(14) . ? 
C16 C22 1.49(2) . ? 
C16 C20 1.51(2) . ? 
C16 C21 1.54(2) . ? 
C23 C34 1.505(12) 2_575 ? 
C23 C24 1.547(12) . ? 
C24 C25 1.370(11) . ? 
C24 C35 1.398(11) . ? 
C25 C26 1.417(12) . ? 
C26 C27 1.381(11) . ? 
C26 C37 1.503(12) . ? 
C27 C28 1.399(12) . ? 
C28 C35 1.386(12) . ? 
C28 C29 1.522(11) . ? 
C29 C30 1.516(11) . ? 
C30 C31 1.373(13) . ? 
C30 C36 1.392(13) . ? 
C31 C32 1.386(12) . ? 
C32 C33 1.394(13) . ? 
C32 C38 1.521(13) . ? 
C33 C34 1.401(13) . ? 
C34 C36 1.392(12) . ? 
C34 C23 1.505(12) 2_575 ? 
C37 C40 1.499(14) . ? 
C37 C39 1.516(15) . ? 
C37 C41 1.52(2) . ? 
C38 C42 1.48(2) . ? 
C38 C44 1.50(2) . ? 
C38 C43 1.52(2) . ? 
C48 Cl7 1.76(3) 2_665 ? 
  
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 
O2 Ge1 O1 92.2(2) . 2_576 ? 
O2 Ge1 O1 91.0(3) . . ? 
O1 Ge1 O1 71.9(2) 2_576 . ? 
O4 Ge2 O3 91.1(2) . . ? 
O4 Ge2 O3 91.4(2) . 2_575 ? 
O3 Ge2 O3 71.6(3) . 2_575 ? 
C48 Cl7 C48 64.9(15) . 2_665 ? 
C13 O1 Ge1 128.4(5) . 2_576 ? 
C13 O1 Ge1 123.4(5) . . ? 
Ge1 O1 Ge1 108.1(2) 2_576 . ? 
C14 O2 Ge1 118.6(5) . . ? 
C35 O3 Ge2 124.4(5) . . ? 
C35 O3 Ge2 127.2(5) . 2_575 ? 
Ge2 O3 Ge2 108.4(3) . 2_575 ? 
C36 O4 Ge2 118.8(5) . . ? 
C12 C1 C2 119.0(7) 2_576 . ? 
C3 C2 C13 116.8(8) . . ? 
C3 C2 C1 120.2(8) . . ? 
C13 C2 C1 122.9(7) . . ? 
C2 C3 C4 122.8(8) . . ? 
C5 C4 C3 117.3(8) . . ? 
C5 C4 C15 123.2(8) . . ? 
C3 C4 C15 119.5(8) . . ? 
C4 C5 C6 122.0(8) . . ? 
C13 C6 C5 117.7(8) . . ? 
C13 C6 C7 125.0(8) . . ? 
C5 C6 C7 117.2(8) . . ? 
C8 C7 C6 119.2(7) . . ? 
C14 C8 C9 118.6(8) . . ? 
C14 C8 C7 120.8(8) . . ? 
C9 C8 C7 120.5(8) . . ? 
C10 C9 C8 122.8(8) . . ? 
C9 C10 C11 116.2(8) . . ? 
C9 C10 C16 123.1(8) . . ? 
C11 C10 C16 120.7(8) . . ? 
C12 C11 C10 123.4(8) . . ? 
C11 C12 C14 118.9(8) . . ? 
C11 C12 C1 121.4(8) . 2_576 ? 
C14 C12 C1 119.7(7) . 2_576 ? 
C6 C13 C2 123.3(8) . . ? 
C6 C13 O1 118.4(8) . . ? 
C2 C13 O1 118.3(7) . . ? 
O2 C14 C8 120.8(7) . . ? 
O2 C14 C12 118.9(8) . . ? 
C8 C14 C12 120.1(8) . . ? 
C18 C15 C4 110.0(8) . . ? 
C18 C15 C17 110.7(9) . . ? 
C4 C15 C17 109.4(8) . . ? 
C18 C15 C19 109.2(9) . . ? 
C4 C15 C19 112.1(8) . . ? 
C17 C15 C19 105.4(8) . . ? 
C22 C16 C20 109.5(13) . . ? 
C22 C16 C10 112.8(10) . . ? 
C20 C16 C10 108.9(10) . . ? 
C22 C16 C21 106.4(12) . . ? 
C20 C16 C21 107.7(13) . . ? 
C10 C16 C21 111.4(8) . . ? 
C34 C23 C24 117.7(7) 2_575 . ? 
C25 C24 C35 117.4(8) . . ? 
C25 C24 C23 119.2(7) . . ? 
C35 C24 C23 123.3(7) . . ? 
C24 C25 C26 123.0(8) . . ? 
C27 C26 C25 116.5(8) . . ? 
C27 C26 C37 121.4(8) . . ? 
C25 C26 C37 121.9(8) . . ? 
C26 C27 C28 123.2(9) . . ? 
C35 C28 C27 117.0(8) . . ? 
C35 C28 C29 124.5(8) . . ? 
C27 C28 C29 118.4(8) . . ? 
C30 C29 C28 119.5(7) . . ? 
C31 C30 C36 118.1(8) . . ? 
C31 C30 C29 121.6(8) . . ? 
C36 C30 C29 120.3(8) . . ? 
C30 C31 C32 123.4(9) . . ? 
C31 C32 C33 117.2(9) . . ? 
C31 C32 C38 122.3(9) . . ? 
C33 C32 C38 120.5(8) . . ? 
C32 C33 C34 121.7(8) . . ? 
C36 C34 C33 118.2(8) . . ? 
C36 C34 C23 121.4(8) . 2_575 ? 
C33 C34 C23 120.3(8) . 2_575 ? 
C28 C35 C24 122.9(8) . . ? 
C28 C35 O3 118.4(7) . . ? 
C24 C35 O3 118.8(7) . . ? 
O4 C36 C30 119.1(8) . . ? 
O4 C36 C34 119.4(8) . . ? 
C30 C36 C34 121.4(8) . . ? 
C40 C37 C26 113.4(9) . . ? 
C40 C37 C39 107.3(9) . . ? 
C26 C37 C39 108.2(9) . . ? 
C40 C37 C41 113.3(11) . . ? 
C26 C37 C41 110.8(8) . . ? 
C39 C37 C41 103.1(11) . . ? 
C42 C38 C44 110.7(12) . . ? 
C42 C38 C43 107.0(12) . . ? 
C44 C38 C43 106.6(12) . . ? 
C42 C38 C32 109.6(9) . . ? 
C44 C38 C32 113.2(9) . . ? 
C43 C38 C32 109.6(9) . . ? 
Cl1 C45 Cl2 116.6(11) . . ? 
Cl4 C46 Cl3 113.2(11) . . ? 
Cl6 C47 Cl5 110.6(6) . . ? 
Cl7 C48 Cl7 115.1(15) . 2_665 ? 
  
_refine_diff_density_max    1.499 
_refine_diff_density_min   -1.470 
_refine_diff_density_rms    0.191 
  
#===END

data_bmcb13 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C46 H56 Cl4 O4 Sn2' 
_chemical_formula_weight          1052.09 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 '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' 
 'Sn'  'Sn'  -0.6537   1.4246 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    12.903(2) 
_cell_length_b                    14.1920(10) 
_cell_length_c                    14.236(2) 
_cell_angle_alpha                 91.720(10) 
_cell_angle_beta                  109.350(10) 
_cell_angle_gamma                 111.120(10) 
_cell_volume                      2261.1(5) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     163(2) 
_cell_measurement_reflns_used     67 
_cell_measurement_theta_min       4.74 
_cell_measurement_theta_max       12.52 
  
_exptl_crystal_description        parellelipiped 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.50 
_exptl_crystal_size_mid           0.24 
_exptl_crystal_size_min           0.24 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.545 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1064 
_exptl_absorpt_coefficient_mu     1.382 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       163(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 P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         0.00 
_diffrn_reflns_number             10707 
_diffrn_reflns_av_R_equivalents   0.0546 
_diffrn_reflns_av_sigmaI/netI     0.0498 
_diffrn_reflns_limit_h_min        -1 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          1.54 
_diffrn_reflns_theta_max          27.50 
_reflns_number_total              8997 
_reflns_number_observed           7217 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 
  
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
 are based on F, with F set to zero for negative F^2^. The observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.0637P)^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     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          8997 
_refine_ls_number_parameters      513 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0466 
_refine_ls_R_factor_obs           0.0351 
_refine_ls_wR_factor_all          0.0983 
_refine_ls_wR_factor_obs          0.0908 
_refine_ls_goodness_of_fit_all    0.964 
_refine_ls_goodness_of_fit_obs    1.001 
_refine_ls_restrained_S_all       0.964 
_refine_ls_restrained_S_obs       1.001 
_refine_ls_shift/esd_max          0.007 
_refine_ls_shift/esd_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Sn1 Sn 0.48059(2) 0.60134(2) 0.43163(2) 0.01869(7) Uani 1 d . . 
Sn2 Sn 0.43176(2) 0.88055(2) 0.53580(2) 0.01896(7) Uani 1 d . . 
O1 O 0.4861(2) 0.4488(2) 0.4228(2) 0.0172(5) Uani 1 d . . 
O2 O 0.6625(2) 0.6573(2) 0.4700(2) 0.0211(5) Uani 1 d . . 
O3 O 0.5729(2) 1.0299(2) 0.5850(2) 0.0182(5) Uani 1 d . . 
O4 O 0.4573(2) 1.1686(2) 0.5104(2) 0.0204(5) Uani 1 d . . 
Cl1 Cl 0.36328(9) 1.27892(8) 0.76705(8) 0.0356(2) Uani 1 d . . 
Cl2 Cl 0.10627(10) 1.20043(12) 0.71789(11) 0.0537(3) Uani 1 d . . 
Cl3 Cl 0.6824(2) 1.4418(2) 0.8786(2) 0.0810(5) Uani 1 d . . 
Cl4 Cl 0.67720(13) 1.54617(12) 1.05379(12) 0.0650(4) Uani 1 d . . 
C1 C 0.7373(3) 0.5246(3) 0.4760(3) 0.0196(7) Uani 1 d . . 
C2 C 0.6878(3) 0.4983(3) 0.3616(3) 0.0228(7) Uani 1 d . . 
H2A H 0.7488(3) 0.4862(3) 0.3411(3) 0.044(14) Uiso 1 calc R . 
H2B H 0.6786(3) 0.5595(3) 0.3346(3) 0.016(9) Uiso 1 calc R . 
C3 C 0.5694(3) 0.4067(3) 0.3095(3) 0.0190(7) Uani 1 d . . 
C4 C 0.5544(3) 0.3418(3) 0.2268(3) 0.0221(7) Uani 1 d . . 
H4B H 0.6205(3) 0.3528(3) 0.2067(3) 0.026 Uiso 1 calc R . 
C5 C 0.4457(3) 0.2609(2) 0.1721(3) 0.0212(7) Uani 1 d . . 
C6 C 0.3495(3) 0.2487(3) 0.2029(3) 0.0206(7) Uani 1 d . . 
H6A H 0.2742(3) 0.1951(3) 0.1659(3) 0.025 Uiso 1 calc R . 
C7 C 0.3592(3) 0.3112(2) 0.2850(3) 0.0182(7) Uani 1 d . . 
C8 C 0.7484(3) 0.7099(2) 0.6832(3) 0.0214(7) Uani 1 d . . 
H8A H 0.7474(3) 0.7611(2) 0.6376(3) 0.046(14) Uiso 1 calc R . 
H8B H 0.8210(3) 0.7433(2) 0.7446(3) 0.046(14) Uiso 1 calc R . 
C9 C 0.7643(3) 0.6243(2) 0.6319(3) 0.0184(7) Uani 1 d . . 
C10 C 0.8283(3) 0.5698(2) 0.6867(3) 0.0202(7) Uani 1 d . . 
H10A H 0.8583(3) 0.5846(2) 0.7584(3) 0.024 Uiso 1 calc R . 
C11 C 0.8497(3) 0.4949(3) 0.6403(3) 0.0223(7) Uani 1 d . . 
C12 C 0.8020(3) 0.4728(3) 0.5344(3) 0.0229(7) Uani 1 d . . 
H12A H 0.8141(3) 0.4208(3) 0.5013(3) 0.027 Uiso 1 calc R . 
C13 C 0.4711(3) 0.3893(2) 0.3393(3) 0.0171(6) Uani 1 d . . 
C14 C 0.7223(3) 0.6038(2) 0.5256(3) 0.0184(7) Uani 1 d . . 
C15 C 0.4316(3) 0.1870(3) 0.0839(3) 0.0262(8) Uani 1 d . . 
C16 C 0.5334(4) 0.2276(4) 0.0436(4) 0.0415(11) Uani 1 d . . 
H16A H 0.5195(4) 0.1771(4) -0.0125(4) 0.062 Uiso 1 calc R . 
H16B H 0.6096(4) 0.2393(4) 0.0977(4) 0.062 Uiso 1 calc R . 
H16C H 0.5360(4) 0.2922(4) 0.0198(4) 0.062 Uiso 1 calc R . 
C17 C 0.4288(4) 0.0859(3) 0.1205(4) 0.0394(10) Uani 1 d . . 
H17A H 0.4198(4) 0.0373(3) 0.0651(4) 0.059 Uiso 1 calc R . 
H17B H 0.3613(4) 0.0572(3) 0.1428(4) 0.059 Uiso 1 calc R . 
H17C H 0.5034(4) 0.0986(3) 0.1771(4) 0.059 Uiso 1 calc R . 
C18 C 0.3151(4) 0.1652(4) -0.0052(3) 0.0405(10) Uani 1 d . . 
H18A H 0.3084(4) 0.1178(4) -0.0605(3) 0.061 Uiso 1 calc R . 
H18B H 0.3151(4) 0.2295(4) -0.0285(3) 0.061 Uiso 1 calc R . 
H18C H 0.2472(4) 0.1345(4) 0.0162(3) 0.061 Uiso 1 calc R . 
C19 C 0.9237(3) 0.4376(3) 0.6990(3) 0.0278(8) Uani 1 d . . 
C20 C 1.0352(4) 0.4623(4) 0.6737(5) 0.053(2) Uani 1 d . . 
H20A H 1.0824(4) 0.5363(4) 0.6911(5) 0.079 Uiso 1 calc R . 
H20B H 1.0121(4) 0.4400(4) 0.6013(5) 0.079 Uiso 1 calc R . 
H20C H 1.0830(4) 0.4264(4) 0.7123(5) 0.079 Uiso 1 calc R . 
C21 C 0.9620(6) 0.4662(5) 0.8143(4) 0.064(2) Uani 1 d . . 
H21A H 0.8909(6) 0.4507(5) 0.8318(4) 0.096 Uiso 1 calc R . 
H21B H 1.0123(6) 0.5395(5) 0.8356(4) 0.096 Uiso 1 calc R . 
H21C H 1.0072(6) 0.4266(5) 0.8488(4) 0.096 Uiso 1 calc R . 
C22 C 0.8507(4) 0.3219(3) 0.6715(4) 0.0459(13) Uani 1 d . . 
H22A H 0.7786(4) 0.3054(3) 0.6876(4) 0.069 Uiso 1 calc R . 
H22B H 0.8988(4) 0.2862(3) 0.7101(4) 0.069 Uiso 1 calc R . 
H22C H 0.8279(4) 0.2999(3) 0.5991(4) 0.069 Uiso 1 calc R . 
C23 C 0.7673(3) 0.9655(3) 0.6399(3) 0.0214(7) Uani 1 d . . 
H23A H 0.7174(3) 0.8962(3) 0.6466(3) 0.024(10) Uiso 1 calc R . 
H23B H 0.8512(3) 0.9716(3) 0.6657(3) 0.038(13) Uiso 1 calc R . 
C24 C 0.7575(3) 1.0425(2) 0.7082(2) 0.0178(7) Uani 1 d . . 
C25 C 0.8440(3) 1.0849(3) 0.8050(3) 0.0208(7) Uani 1 d . . 
H25A H 0.9136(3) 1.0700(3) 0.8243(3) 0.025 Uiso 1 calc R . 
C26 C 0.8327(3) 1.1477(2) 0.8740(3) 0.0204(7) Uani 1 d . . 
C27 C 0.7294(3) 1.1679(2) 0.8448(3) 0.0194(7) Uani 1 d . . 
H27A H 0.7192(3) 1.2095(2) 0.8917(3) 0.023 Uiso 1 calc R . 
C28 C 0.6399(3) 1.1286(2) 0.7479(2) 0.0164(6) Uani 1 d . . 
C29 C 0.5332(3) 1.1596(3) 0.7219(3) 0.0213(7) Uani 1 d . . 
H29A H 0.5216(3) 1.1727(3) 0.7857(3) 0.034(12) Uiso 1 calc R . 
H29B H 0.5555(3) 1.2256(3) 0.6970(3) 0.029(11) Uiso 1 calc R . 
C30 C 0.4126(3) 1.0867(2) 0.6452(3) 0.0174(6) Uani 1 d . . 
C31 C 0.3319(3) 1.0122(3) 0.6765(3) 0.0211(7) Uani 1 d . . 
H31A H 0.3538(3) 1.0067(3) 0.7461(3) 0.025 Uiso 1 calc R . 
C32 C 0.2200(3) 0.9453(3) 0.6090(3) 0.0222(7) Uani 1 d . . 
C33 C 0.1911(3) 0.9546(3) 0.5078(3) 0.0206(7) Uani 1 d . . 
H33A H 0.1159(3) 0.9089(3) 0.4606(3) 0.025 Uiso 1 calc R . 
C34 C 0.2681(3) 1.0283(3) 0.4726(3) 0.0188(7) Uani 1 d . . 
C35 C 0.6572(3) 1.0681(2) 0.6822(2) 0.0164(6) Uani 1 d . . 
C36 C 0.3792(3) 1.0968(2) 0.5432(3) 0.0178(7) Uani 1 d . . 
C37 C 0.9302(3) 1.1908(3) 0.9803(3) 0.0260(8) Uani 1 d . . 
C38 C 0.9066(5) 1.2640(4) 1.0403(4) 0.0542(15) Uani 1 d . . 
H38A H 0.9027(5) 1.3213(4) 1.0044(4) 0.081 Uiso 1 calc R . 
H38B H 0.9711(5) 1.2902(4) 1.1067(4) 0.081 Uiso 1 calc R . 
H38C H 0.8304(5) 1.2284(4) 1.0488(4) 0.081 Uiso 1 calc R . 
C39 C 1.0527(4) 1.2465(4) 0.9712(4) 0.054(2) Uani 1 d . . 
H39A H 1.0688(4) 1.1991(4) 0.9321(4) 0.081 Uiso 1 calc R . 
H39B H 1.1151(4) 1.2706(4) 1.0388(4) 0.081 Uiso 1 calc R . 
H39C H 1.0518(4) 1.3052(4) 0.9368(4) 0.081 Uiso 1 calc R . 
C40 C 0.9362(5) 1.1019(4) 1.0362(3) 0.0469(13) Uani 1 d . . 
H40A H 0.9516(5) 1.0540(4) 0.9972(3) 0.070 Uiso 1 calc R . 
H40B H 0.8600(5) 1.0664(4) 1.0448(3) 0.070 Uiso 1 calc R . 
H40C H 1.0007(5) 1.1283(4) 1.1027(3) 0.070 Uiso 1 calc R . 
C41 C 0.1312(3) 0.8638(3) 0.6450(3) 0.0334(9) Uani 1 d . . 
C42 C 0.1838(8) 0.8454(10) 0.7455(7) 0.190(8) Uani 1 d . . 
H42A H 0.2496(8) 0.8248(10) 0.7489(7) 0.285 Uiso 1 calc R . 
H42B H 0.1231(8) 0.7907(10) 0.7617(7) 0.285 Uiso 1 calc R . 
H42C H 0.2144(8) 0.9083(10) 0.7943(7) 0.285 Uiso 1 calc R . 
C43 C 0.0794(8) 0.7606(5) 0.5765(6) 0.102(3) Uani 1 d . . 
H43A H 0.0419(8) 0.7677(5) 0.5064(6) 0.153 Uiso 1 calc R . 
H43B H 0.0195(8) 0.7105(5) 0.5973(6) 0.153 Uiso 1 calc R . 
H43C H 0.1435(8) 0.7371(5) 0.5816(6) 0.153 Uiso 1 calc R . 
C44 C 0.0330(10) 0.8946(7) 0.6383(13) 0.228(10) Uani 1 d . . 
H44A H -0.0018(10) 0.9068(7) 0.5697(13) 0.341 Uiso 1 calc R . 
H44B H 0.0630(10) 0.9577(7) 0.6866(13) 0.341 Uiso 1 calc R . 
H44D H -0.0282(10) 0.8401(7) 0.6540(13) 0.341 Uiso 1 calc R . 
C45 C 0.2214(3) 1.2116(3) 0.6721(3) 0.0288(8) Uani 1 d . . 
H45A H 0.2144(3) 1.1424(3) 0.6488(3) 0.035 Uiso 1 calc R . 
H45C H 0.2126(3) 1.2482(3) 0.6137(3) 0.035 Uiso 1 calc R . 
C46 C 0.6236(5) 1.5193(4) 0.9222(4) 0.0507(13) Uani 1 d . . 
H46C H 0.6444(5) 1.5845(4) 0.8956(4) 0.061 Uiso 1 calc R . 
H46A H 0.5354(5) 1.4845(4) 0.8962(4) 0.061 Uiso 1 calc R . 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Sn1 0.01557(11) 0.01909(11) 0.02197(13) 0.00585(9) 0.00638(9) 0.00769(9) 
Sn2 0.01569(11) 0.02050(12) 0.02048(12) 0.00270(9) 0.00786(9) 0.00584(9) 
O1 0.0163(10) 0.0182(10) 0.0184(11) 0.0023(9) 0.0097(9) 0.0050(9) 
O2 0.0185(11) 0.0196(11) 0.0278(13) 0.0096(10) 0.0106(10) 0.0078(9) 
O3 0.0144(10) 0.0207(11) 0.0163(11) 0.0003(9) 0.0023(9) 0.0067(9) 
O4 0.0191(11) 0.0188(11) 0.0266(12) 0.0051(10) 0.0112(10) 0.0086(9) 
Cl1 0.0298(5) 0.0430(5) 0.0334(5) 0.0050(4) 0.0067(4) 0.0181(4) 
Cl2 0.0340(6) 0.0762(9) 0.0546(7) 0.0021(7) 0.0218(5) 0.0214(6) 
Cl3 0.0771(11) 0.0912(12) 0.0865(12) -0.0062(10) 0.0453(10) 0.0340(9) 
Cl4 0.0630(8) 0.0660(9) 0.0574(8) -0.0005(7) 0.0290(7) 0.0106(7) 
C1 0.0120(14) 0.0214(15) 0.024(2) 0.0014(13) 0.0093(13) 0.0028(12) 
C2 0.020(2) 0.025(2) 0.022(2) 0.0004(14) 0.0128(14) 0.0037(13) 
C3 0.020(2) 0.0215(15) 0.021(2) 0.0070(13) 0.0117(13) 0.0092(13) 
C4 0.026(2) 0.025(2) 0.022(2) 0.0073(14) 0.0138(14) 0.0117(14) 
C5 0.029(2) 0.0174(14) 0.020(2) 0.0057(13) 0.0113(14) 0.0111(13) 
C6 0.023(2) 0.0179(14) 0.019(2) 0.0033(12) 0.0064(13) 0.0068(13) 
C7 0.0190(15) 0.0164(14) 0.023(2) 0.0062(13) 0.0097(13) 0.0091(12) 
C8 0.0172(15) 0.0168(14) 0.029(2) 0.0001(13) 0.0098(14) 0.0045(12) 
C9 0.0127(14) 0.0149(14) 0.028(2) 0.0035(13) 0.0095(13) 0.0042(11) 
C10 0.0124(14) 0.0203(15) 0.026(2) 0.0041(13) 0.0053(13) 0.0063(12) 
C11 0.0138(14) 0.021(2) 0.031(2) 0.0051(14) 0.0059(13) 0.0074(12) 
C12 0.0165(15) 0.0186(15) 0.034(2) -0.0005(14) 0.0113(14) 0.0053(12) 
C13 0.0174(14) 0.0183(14) 0.019(2) 0.0039(12) 0.0083(12) 0.0089(12) 
C14 0.0109(13) 0.0187(14) 0.025(2) 0.0078(13) 0.0071(12) 0.0045(12) 
C15 0.034(2) 0.024(2) 0.025(2) 0.0041(14) 0.016(2) 0.0117(15) 
C16 0.051(3) 0.039(2) 0.037(2) -0.004(2) 0.031(2) 0.007(2) 
C17 0.059(3) 0.028(2) 0.043(2) 0.007(2) 0.025(2) 0.023(2) 
C18 0.047(3) 0.043(2) 0.026(2) -0.004(2) 0.008(2) 0.017(2) 
C19 0.018(2) 0.024(2) 0.041(2) 0.008(2) 0.0071(15) 0.0115(14) 
C20 0.028(2) 0.048(3) 0.096(4) 0.034(3) 0.030(2) 0.022(2) 
C21 0.089(4) 0.078(4) 0.038(3) 0.008(3) 0.001(3) 0.067(4) 
C22 0.037(2) 0.030(2) 0.066(3) 0.020(2) 0.014(2) 0.013(2) 
C23 0.020(2) 0.023(2) 0.024(2) 0.0055(13) 0.0059(13) 0.0135(13) 
C24 0.0184(15) 0.0192(14) 0.0161(15) 0.0048(12) 0.0064(12) 0.0075(12) 
C25 0.0151(14) 0.026(2) 0.021(2) 0.0075(14) 0.0045(13) 0.0092(13) 
C26 0.0180(15) 0.0201(15) 0.018(2) 0.0053(13) 0.0038(13) 0.0045(12) 
C27 0.0195(15) 0.0193(14) 0.016(2) 0.0004(12) 0.0057(13) 0.0054(12) 
C28 0.0159(14) 0.0161(14) 0.017(2) 0.0039(12) 0.0060(12) 0.0057(12) 
C29 0.018(2) 0.022(2) 0.022(2) -0.0006(13) 0.0057(13) 0.0077(13) 
C30 0.0153(14) 0.0182(14) 0.021(2) 0.0006(12) 0.0072(13) 0.0083(12) 
C31 0.021(2) 0.026(2) 0.019(2) 0.0039(13) 0.0092(13) 0.0107(13) 
C32 0.020(2) 0.025(2) 0.025(2) 0.0036(14) 0.0136(14) 0.0081(13) 
C33 0.0131(14) 0.024(2) 0.022(2) -0.0031(13) 0.0065(13) 0.0052(12) 
C34 0.0164(14) 0.025(2) 0.019(2) 0.0043(13) 0.0072(13) 0.0123(13) 
C35 0.0142(14) 0.0156(13) 0.0164(15) 0.0022(12) 0.0049(12) 0.0030(11) 
C36 0.0151(14) 0.0186(14) 0.024(2) 0.0039(13) 0.0092(13) 0.0097(12) 
C37 0.024(2) 0.026(2) 0.018(2) 0.0021(14) 0.0003(14) 0.0076(14) 
C38 0.052(3) 0.067(3) 0.029(2) -0.018(2) -0.012(2) 0.034(3) 
C39 0.025(2) 0.073(3) 0.033(2) 0.009(2) -0.002(2) -0.003(2) 
C40 0.061(3) 0.041(2) 0.023(2) 0.006(2) -0.003(2) 0.020(2) 
C41 0.029(2) 0.034(2) 0.038(2) 0.006(2) 0.022(2) 0.003(2) 
C42 0.087(6) 0.254(14) 0.109(7) 0.119(9) 0.014(5) -0.054(7) 
C43 0.150(7) 0.050(4) 0.098(6) 0.007(4) 0.090(6) -0.009(4) 
C44 0.231(12) 0.114(7) 0.566(28) 0.184(13) 0.352(17) 0.122(8) 
C45 0.027(2) 0.032(2) 0.030(2) 0.007(2) 0.013(2) 0.011(2) 
C46 0.058(3) 0.051(3) 0.051(3) 0.012(2) 0.023(3) 0.026(3) 
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Sn1 O2 2.054(2) . ? 
Sn1 O1 2.169(2) 2_666 ? 
Sn1 O1 2.193(2) . ? 
Sn2 O4 2.070(3) 2_676 ? 
Sn2 O3 2.141(2) . ? 
Sn2 O3 2.167(2) 2_676 ? 
O1 C13 1.354(4) . ? 
O1 Sn1 2.169(2) 2_666 ? 
O2 C14 1.361(4) . ? 
O3 C35 1.387(4) . ? 
O3 Sn2 2.167(2) 2_676 ? 
O4 C36 1.369(4) . ? 
O4 Sn2 2.070(3) 2_676 ? 
Cl1 C45 1.765(4) . ? 
Cl2 C45 1.770(4) . ? 
Cl3 C46 1.746(6) . ? 
Cl4 C46 1.743(6) . ? 
C1 C12 1.396(5) . ? 
C1 C14 1.414(5) . ? 
C1 C2 1.517(5) . ? 
C2 C3 1.527(4) . ? 
C3 C4 1.388(5) . ? 
C3 C13 1.409(5) . ? 
C4 C5 1.398(5) . ? 
C5 C6 1.406(5) . ? 
C5 C15 1.530(5) . ? 
C6 C7 1.388(5) . ? 
C7 C13 1.403(4) . ? 
C7 C8 1.532(5) 2_666 ? 
C8 C9 1.509(5) . ? 
C8 C7 1.532(5) 2_666 ? 
C9 C10 1.399(4) . ? 
C9 C14 1.409(5) . ? 
C10 C11 1.390(5) . ? 
C11 C12 1.403(5) . ? 
C11 C19 1.531(5) . ? 
C15 C18 1.531(5) . ? 
C15 C17 1.533(5) . ? 
C15 C16 1.537(6) . ? 
C19 C20 1.521(6) . ? 
C19 C22 1.530(5) . ? 
C19 C21 1.543(7) . ? 
C23 C24 1.508(5) . ? 
C23 C34 1.528(5) 2_676 ? 
C24 C25 1.398(4) . ? 
C24 C35 1.404(4) . ? 
C25 C26 1.384(5) . ? 
C26 C27 1.395(5) . ? 
C26 C37 1.541(4) . ? 
C27 C28 1.408(4) . ? 
C28 C35 1.375(5) . ? 
C28 C29 1.528(5) . ? 
C29 C30 1.526(4) . ? 
C30 C31 1.395(5) . ? 
C30 C36 1.398(5) . ? 
C31 C32 1.395(5) . ? 
C32 C33 1.386(5) . ? 
C32 C41 1.543(5) . ? 
C33 C34 1.394(5) . ? 
C34 C36 1.412(4) . ? 
C34 C23 1.528(5) 2_676 ? 
C37 C38 1.501(7) . ? 
C37 C40 1.523(5) . ? 
C37 C39 1.543(6) . ? 
C41 C42 1.444(8) . ? 
C41 C44 1.458(8) . ? 
C41 C43 1.523(8) . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O2 Sn1 O1 85.78(9) . 2_666 ? 
O2 Sn1 O1 86.02(9) . . ? 
O1 Sn1 O1 68.22(11) 2_666 . ? 
O4 Sn2 O3 88.02(9) 2_676 . ? 
O4 Sn2 O3 86.44(9) 2_676 2_676 ? 
O3 Sn2 O3 68.17(10) . 2_676 ? 
C13 O1 Sn1 121.5(2) . 2_666 ? 
C13 O1 Sn1 126.7(2) . . ? 
Sn1 O1 Sn1 111.78(11) 2_666 . ? 
C14 O2 Sn1 117.7(2) . . ? 
C35 O3 Sn2 125.5(2) . . ? 
C35 O3 Sn2 122.7(2) . 2_676 ? 
Sn2 O3 Sn2 111.83(9) . 2_676 ? 
C36 O4 Sn2 115.4(2) . 2_676 ? 
C12 C1 C14 118.6(3) . . ? 
C12 C1 C2 120.3(3) . . ? 
C14 C1 C2 121.0(3) . . ? 
C1 C2 C3 118.7(3) . . ? 
C4 C3 C13 118.3(3) . . ? 
C4 C3 C2 120.0(3) . . ? 
C13 C3 C2 121.6(3) . . ? 
C3 C4 C5 122.5(3) . . ? 
C4 C5 C6 117.0(3) . . ? 
C4 C5 C15 122.0(3) . . ? 
C6 C5 C15 121.0(3) . . ? 
C7 C6 C5 123.1(3) . . ? 
C6 C7 C13 117.7(3) . . ? 
C6 C7 C8 120.0(3) . 2_666 ? 
C13 C7 C8 122.2(3) . 2_666 ? 
C9 C8 C7 121.1(3) . 2_666 ? 
C10 C9 C14 118.5(3) . . ? 
C10 C9 C8 122.0(3) . . ? 
C14 C9 C8 119.3(3) . . ? 
C11 C10 C9 122.6(3) . . ? 
C10 C11 C12 117.6(3) . . ? 
C10 C11 C19 123.2(3) . . ? 
C12 C11 C19 119.2(4) . . ? 
C1 C12 C11 122.2(4) . . ? 
O1 C13 C7 119.6(3) . . ? 
O1 C13 C3 119.0(3) . . ? 
C7 C13 C3 121.4(3) . . ? 
O2 C14 C9 120.1(3) . . ? 
O2 C14 C1 119.5(3) . . ? 
C9 C14 C1 120.3(3) . . ? 
C5 C15 C18 111.2(3) . . ? 
C5 C15 C17 108.1(3) . . ? 
C18 C15 C17 108.7(3) . . ? 
C5 C15 C16 113.2(3) . . ? 
C18 C15 C16 106.9(4) . . ? 
C17 C15 C16 108.7(4) . . ? 
C20 C19 C22 109.0(4) . . ? 
C20 C19 C11 109.8(3) . . ? 
C22 C19 C11 110.3(3) . . ? 
C20 C19 C21 108.6(4) . . ? 
C22 C19 C21 106.8(4) . . ? 
C11 C19 C21 112.2(4) . . ? 
C24 C23 C34 118.2(3) . 2_676 ? 
C25 C24 C35 116.7(3) . . ? 
C25 C24 C23 120.8(3) . . ? 
C35 C24 C23 122.2(3) . . ? 
C26 C25 C24 122.8(3) . . ? 
C25 C26 C27 117.8(3) . . ? 
C25 C26 C37 120.4(3) . . ? 
C27 C26 C37 121.8(4) . . ? 
C26 C27 C28 122.0(4) . . ? 
C35 C28 C27 117.5(3) . . ? 
C35 C28 C29 124.7(3) . . ? 
C27 C28 C29 117.8(3) . . ? 
C30 C29 C28 119.2(3) . . ? 
C31 C30 C36 119.0(3) . . ? 
C31 C30 C29 120.4(3) . . ? 
C36 C30 C29 120.5(3) . . ? 
C30 C31 C32 122.2(3) . . ? 
C33 C32 C31 117.5(3) . . ? 
C33 C32 C41 120.9(3) . . ? 
C31 C32 C41 121.6(3) . . ? 
C32 C33 C34 122.6(3) . . ? 
C33 C34 C36 118.5(3) . . ? 
C33 C34 C23 120.6(3) . 2_676 ? 
C36 C34 C23 120.9(3) . 2_676 ? 
C28 C35 O3 119.5(3) . . ? 
C28 C35 C24 123.2(3) . . ? 
O3 C35 C24 117.4(3) . . ? 
O4 C36 C30 120.1(3) . . ? 
O4 C36 C34 119.7(3) . . ? 
C30 C36 C34 120.1(3) . . ? 
C38 C37 C40 109.3(4) . . ? 
C38 C37 C26 112.2(3) . . ? 
C40 C37 C26 108.8(3) . . ? 
C38 C37 C39 109.0(4) . . ? 
C40 C37 C39 107.9(4) . . ? 
C26 C37 C39 109.6(3) . . ? 
C42 C41 C44 110.4(9) . . ? 
C42 C41 C43 105.3(7) . . ? 
C44 C41 C43 108.0(8) . . ? 
C42 C41 C32 114.2(4) . . ? 
C44 C41 C32 108.6(4) . . ? 
C43 C41 C32 110.1(4) . . ? 
Cl1 C45 Cl2 110.9(2) . . ? 
Cl4 C46 Cl3 112.1(3) . . ? 
  
_refine_diff_density_max    0.904 
_refine_diff_density_min   -1.211 
_refine_diff_density_rms    0.185