#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:28:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179580 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/45/4504568.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_4504568
loop_
_publ_author_name
'Chandrasekhar, Vadapalli'
'Gopal, Kandasamy'
'Nagendran, Selvarajan'
'Steiner, Alexander'
'Zacchini, Stefano'
_publ_section_title
;
 Influence of Aromatic Substituents on the Supramolecular Architectures of
 Monoorganooxotin Drums
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              267
_journal_paper_doi               10.1021/cg050323c
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C78 H108 O18 Sn6'
_chemical_formula_weight         2045.78
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.687(7)
_cell_angle_beta                 111.860(6)
_cell_angle_gamma                97.688(7)
_cell_formula_units_Z            1
_cell_length_a                   12.790(5)
_cell_length_b                   12.802(5)
_cell_length_c                   14.324(6)
_cell_measurement_temperature    150(2)
_cell_volume                     1939.0(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker AXS Smart Apex'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1361
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8496
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.619
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0785P)²+1.6370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                4794
_reflns_number_total             5514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050323csi20050707_065511.cif
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504568
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C -0.0674(5) 0.2462(5) 0.5886(5) 0.0249(13) Uani 1 1 d .
H1A H -0.0718 0.3147 0.6456 0.030 Uiso 1 1 calc R
H1B H -0.1442 0.1840 0.5498 0.030 Uiso 1 1 calc R
C2 C 0.0303(6) 0.2017(6) 0.6476(6) 0.0355(15) Uani 1 1 d .
H2A H 0.0210 0.1222 0.5947 0.043 Uiso 1 1 calc R
H2B H 0.1081 0.2538 0.6689 0.043 Uiso 1 1 calc R
C3 C 0.0288(7) 0.1971(6) 0.7484(6) 0.0406(17) Uani 1 1 d .
H3A H -0.0507 0.1498 0.7284 0.049 Uiso 1 1 calc R
H3B H 0.0446 0.2775 0.8041 0.049 Uiso 1 1 calc R
C4 C 0.1200(8) 0.1444(7) 0.7996(7) 0.055(2) Uani 1 1 d .
H4A H 0.0983 0.0614 0.7488 0.083 Uiso 1 1 calc R
H4B H 0.1232 0.1515 0.8711 0.083 Uiso 1 1 calc R
H4C H 0.1977 0.1861 0.8123 0.083 Uiso 1 1 calc R
C5 C 0.2186(5) 0.4993(5) 0.3646(5) 0.0224(13) Uani 1 1 d .
H5A H 0.2242 0.4281 0.3117 0.027 Uiso 1 1 calc R
H5B H 0.1550 0.5236 0.3206 0.027 Uiso 1 1 calc R
C6 C 0.3344(5) 0.5959(5) 0.4221(5) 0.0286(14) Uani 1 1 d .
H6A H 0.3383 0.6585 0.4893 0.034 Uiso 1 1 calc R
H6B H 0.4006 0.5641 0.4471 0.034 Uiso 1 1 calc R
C7 C 0.3486(6) 0.6475(6) 0.3467(6) 0.0327(15) Uani 1 1 d .
H7A H 0.2881 0.6876 0.3287 0.039 Uiso 1 1 calc R
H7B H 0.3359 0.5838 0.2757 0.039 Uiso 1 1 calc R
C8 C 0.4716(7) 0.7349(7) 0.4019(8) 0.051(2) Uani 1 1 d .
H8A H 0.4860 0.7956 0.4741 0.076 Uiso 1 1 calc R
H8B H 0.4766 0.7715 0.3533 0.076 Uiso 1 1 calc R
H8C H 0.5313 0.6939 0.4136 0.076 Uiso 1 1 calc R
C9 C 0.1277(6) 0.5825(5) 0.8278(5) 0.0260(13) Uani 1 1 d .
H9A H 0.0625 0.5100 0.7968 0.031 Uiso 1 1 calc R
H9B H 0.2004 0.5752 0.8793 0.031 Uiso 1 1 calc R
C10 C 0.0984(6) 0.6862(5) 0.8924(5) 0.0322(15) Uani 1 1 d .
H10A H 0.1710 0.7543 0.9391 0.039 Uiso 1 1 calc R
H10B H 0.0402 0.7065 0.8387 0.039 Uiso 1 1 calc R
C11 C 0.0487(7) 0.6651(6) 0.9669(6) 0.0418(17) Uani 1 1 d .
H11A H 0.0299 0.7360 1.0044 0.050 Uiso 1 1 calc R
H11B H -0.0262 0.5996 0.9198 0.050 Uiso 1 1 calc R
C12 C 0.1291(8) 0.6369(7) 1.0533(6) 0.052(2) Uani 1 1 d .
H12A H 0.1358 0.5590 1.0175 0.078 Uiso 1 1 calc R
H12B H 0.0974 0.6376 1.1060 0.078 Uiso 1 1 calc R
H12C H 0.2074 0.6954 1.0936 0.078 Uiso 1 1 calc R
C13 C -0.2494(5) 0.1377(5) 0.2378(5) 0.0255(14) Uani 1 1 d .
C14 C -0.3470(5) 0.0275(5) 0.1660(5) 0.0229(13) Uani 1 1 d .
C15 C -0.4268(5) 0.0003(5) 0.2040(5) 0.0275(14) Uani 1 1 d .
C16 C -0.5161(6) -0.1038(6) 0.1398(6) 0.0359(16) Uani 1 1 d .
H16 H -0.5701 -0.1247 0.1658 0.043 Uiso 1 1 calc R
C17 C -0.5276(6) -0.1781(6) 0.0378(6) 0.0356(15) Uani 1 1 d .
H17 H -0.5907 -0.2496 -0.0071 0.043 Uiso 1 1 calc R
C18 C -0.4499(6) -0.1504(6) 0.0008(6) 0.0358(16) Uani 1 1 d .
H18 H -0.4582 -0.2034 -0.0694 0.043 Uiso 1 1 calc R
C19 C -0.3595(5) -0.0471(5) 0.0629(5) 0.0267(13) Uani 1 1 d .
C20 C -0.4168(6) 0.0849(6) 0.3133(6) 0.0356(15) Uani 1 1 d .
H20A H -0.4864 0.0571 0.3218 0.053 Uiso 1 1 calc R
H20B H -0.4123 0.1623 0.3143 0.053 Uiso 1 1 calc R
H20C H -0.3452 0.0905 0.3750 0.053 Uiso 1 1 calc R
C21 C -0.2754(6) -0.0165(6) 0.0200(6) 0.0353(16) Uani 1 1 d .
H21A H -0.2795 -0.0877 -0.0392 0.053 Uiso 1 1 calc R
H21B H -0.1947 0.0187 0.0813 0.053 Uiso 1 1 calc R
H21C H -0.2968 0.0395 -0.0102 0.053 Uiso 1 1 calc R
C22 C 0.1491(5) 0.1972(5) 0.4196(5) 0.0263(14) Uani 1 1 d .
C23 C 0.1940(5) 0.0979(5) 0.3793(5) 0.0233(13) Uani 1 1 d .
C24 C 0.2539(5) 0.0561(5) 0.4526(5) 0.0268(14) Uani 1 1 d .
C25 C 0.3046(6) -0.0292(5) 0.4156(6) 0.0315(15) Uani 1 1 d .
H25 H 0.3488 -0.0582 0.4650 0.038 Uiso 1 1 calc R
C26 C 0.2912(6) -0.0714(5) 0.3089(6) 0.0366(17) Uani 1 1 d .
H26 H 0.3262 -0.1297 0.2842 0.044 Uiso 1 1 calc R
C27 C 0.2279(6) -0.0305(5) 0.2373(6) 0.0346(15) Uani 1 1 d .
H27 H 0.2188 -0.0615 0.1629 0.042 Uiso 1 1 calc R
C28 C 0.1773(5) 0.0538(5) 0.2696(5) 0.0279(14) Uani 1 1 d .
C29 C 0.2653(6) 0.1004(6) 0.5672(6) 0.0353(15) Uani 1 1 d .
H29A H 0.2693 0.1833 0.5946 0.053 Uiso 1 1 calc R
H29B H 0.3376 0.0918 0.6165 0.053 Uiso 1 1 calc R
H29C H 0.1965 0.0553 0.5665 0.053 Uiso 1 1 calc R
C30 C 0.1049(6) 0.0951(6) 0.1903(6) 0.0376(16) Uani 1 1 d .
H30A H 0.0255 0.0828 0.1856 0.056 Uiso 1 1 calc R
H30B H 0.0993 0.0509 0.1162 0.056 Uiso 1 1 calc R
H30C H 0.1422 0.1788 0.2168 0.056 Uiso 1 1 calc R
C31 C 0.3891(5) 0.5552(5) 0.7076(5) 0.0231(13) Uani 1 1 d .
C32 C 0.5103(5) 0.5642(5) 0.7796(5) 0.0251(13) Uani 1 1 d .
C33 C 0.6067(5) 0.6391(5) 0.7879(5) 0.0289(14) Uani 1 1 d .
C34 C 0.7176(5) 0.6575(6) 0.8675(5) 0.0309(15) Uani 1 1 d .
H34 H 0.7837 0.7107 0.8762 0.037 Uiso 1 1 calc R
C35 C 0.7348(6) 0.6010(6) 0.9344(6) 0.0361(16) Uani 1 1 d .
H35 H 0.8119 0.6155 0.9899 0.043 Uiso 1 1 calc R
C36 C 0.6390(6) 0.5231(6) 0.9199(6) 0.0382(16) Uani 1 1 d .
H36 H 0.6514 0.4809 0.9639 0.046 Uiso 1 1 calc R
C37 C 0.5268(6) 0.5040(5) 0.8447(5) 0.0285(14) Uani 1 1 d .
C38 C 0.5911(6) 0.7011(6) 0.7178(7) 0.0395(16) Uani 1 1 d .
H38A H 0.6620 0.7680 0.7518 0.059 Uiso 1 1 calc R
H38B H 0.5223 0.7293 0.7112 0.059 Uiso 1 1 calc R
H38C H 0.5786 0.6477 0.6433 0.059 Uiso 1 1 calc R
C39 C 0.4240(6) 0.4200(6) 0.8327(6) 0.0409(17) Uani 1 1 d .
H39A H 0.4500 0.3592 0.8531 0.061 Uiso 1 1 calc R
H39B H 0.3623 0.3835 0.7549 0.061 Uiso 1 1 calc R
H39C H 0.3923 0.4623 0.8821 0.061 Uiso 1 1 calc R
O1 O -0.1743(4) 0.1441(3) 0.3274(3) 0.0265(9) Uani 1 1 d .
O2 O 0.2476(3) 0.7827(3) 0.7932(3) 0.0236(9) Uani 1 1 d .
O3 O 0.0600(3) 0.1787(3) 0.4350(3) 0.0223(9) Uani 1 1 d .
O4 O 0.2062(3) 0.2935(3) 0.4347(3) 0.0244(9) Uani 1 1 d .
O5 O 0.3326(3) 0.5985(3) 0.7575(3) 0.0239(9) Uani 1 1 d .
O6 O 0.3502(3) 0.5046(3) 0.6031(3) 0.0222(9) Uani 1 1 d .
O7 O 0.1170(3) 0.4293(3) 0.5850(3) 0.0215(8) Uani 1 1 d .
O8 O -0.0026(3) 0.3570(3) 0.3709(3) 0.0225(9) Uani 1 1 d .
O9 O 0.1660(3) 0.6210(3) 0.5650(3) 0.0195(8) Uani 1 1 d .
Sn1 Sn -0.04073(3) 0.29468(3) 0.47188(3) 0.01946(15) Uani 1 1 d .
Sn2 Sn 0.17195(3) 0.45742(3) 0.47576(3) 0.01914(15) Uani 1 1 d .
Sn3 Sn 0.15321(3) 0.59931(3) 0.69625(3) 0.01929(15) 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'
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'
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
C2 C1 Sn1 113.3(4) . .
C3 C2 C1 112.9(5) . .
C2 C3 C4 111.7(6) . .
C6 C5 Sn2 113.5(4) . .
C7 C6 C5 112.1(5) . .
C6 C7 C8 111.2(6) . .
C10 C9 Sn3 112.0(4) . .
C11 C10 C9 113.9(5) . .
C12 C11 C10 114.0(6) . .
O2 C13 O1 125.1(6) 2_566 .
O2 C13 C14 118.8(6) 2_566 .
O1 C13 C14 116.0(5) . .
C19 C14 C15 120.6(5) . .
C19 C14 C13 121.1(5) . .
C15 C14 C13 118.3(5) . .
C16 C15 C14 119.1(6) . .
C16 C15 C20 120.5(6) . .
C14 C15 C20 120.4(5) . .
C15 C16 C17 120.1(6) . .
C18 C17 C16 120.5(6) . .
C17 C18 C19 121.0(6) . .
C18 C19 C14 118.7(6) . .
C18 C19 C21 120.4(6) . .
C14 C19 C21 120.8(5) . .
O4 C22 O3 125.9(5) . .
O4 C22 C23 115.1(5) . .
O3 C22 C23 119.0(5) . .
C24 C23 C28 122.6(5) . .
C24 C23 C22 119.1(5) . .
C28 C23 C22 118.3(6) . .
C23 C24 C25 117.7(6) . .
C23 C24 C29 121.5(5) . .
C25 C24 C29 120.8(6) . .
C26 C25 C24 120.3(7) . .
C25 C26 C27 120.3(6) . .
C28 C27 C26 121.7(6) . .
C27 C28 C23 117.3(6) . .
C27 C28 C30 121.5(6) . .
C23 C28 C30 121.2(5) . .
O5 C31 O6 125.4(5) . .
O5 C31 C32 115.5(5) . .
O6 C31 C32 119.0(5) . .
C37 C32 C33 120.8(6) . .
C37 C32 C31 118.9(5) . .
C33 C32 C31 120.2(6) . .
C34 C33 C32 118.2(6) . .
C34 C33 C38 120.1(6) . .
C32 C33 C38 121.6(6) . .
C35 C34 C33 121.5(6) . .
C34 C35 C36 118.8(6) . .
C37 C36 C35 122.2(6) . .
C36 C37 C32 118.3(6) . .
C36 C37 C39 120.8(6) . .
C32 C37 C39 120.9(6) . .
C13 O1 Sn1 129.4(4) . .
C13 O2 Sn3 129.2(4) 2_566 .
C22 O3 Sn1 128.8(4) . .
C22 O4 Sn2 130.6(4) . .
C31 O5 Sn3 131.3(4) . .
C31 O6 Sn2 128.1(3) . .
Sn3 O7 Sn2 100.33(16) . .
Sn3 O7 Sn1 132.39(19) . .
Sn2 O7 Sn1 99.99(17) . .
Sn1 O8 Sn3 100.37(15) . 2_566
Sn1 O8 Sn2 100.66(17) . .
Sn3 O8 Sn2 132.0(2) 2_566 .
Sn3 O9 Sn2 100.12(16) . .
Sn3 O9 Sn1 100.14(15) . 2_566
Sn2 O9 Sn1 131.6(2) . 2_566
O8 Sn1 O9 78.01(15) . 2_566
O8 Sn1 O7 77.77(15) . .
O9 Sn1 O7 104.62(16) 2_566 .
O8 Sn1 C1 174.4(2) . .
O9 Sn1 C1 102.20(19) 2_566 .
O7 Sn1 C1 96.8(2) . .
O8 Sn1 O1 90.20(16) . .
O9 Sn1 O1 84.26(15) 2_566 .
O7 Sn1 O1 162.97(15) . .
C1 Sn1 O1 95.4(2) . .
O8 Sn1 O3 85.48(15) . .
O9 Sn1 O3 155.64(15) 2_566 .
O7 Sn1 O3 88.99(15) . .
C1 Sn1 O3 95.98(19) . .
O1 Sn1 O3 77.96(15) . .
O8 Sn1 Sn3 39.91(11) . 2_566
O9 Sn1 Sn3 39.86(10) 2_566 2_566
O7 Sn1 Sn3 99.95(11) . 2_566
C1 Sn1 Sn3 141.43(16) . 2_566
O1 Sn1 Sn3 77.38(12) . 2_566
O3 Sn1 Sn3 118.71(11) . 2_566
O8 Sn1 Sn2 39.83(11) . .
O9 Sn1 Sn2 100.13(10) 2_566 .
O7 Sn1 Sn2 39.71(10) . .
C1 Sn1 Sn2 135.18(17) . .
O1 Sn1 Sn2 125.18(11) . .
O3 Sn1 Sn2 77.36(10) . .
Sn3 Sn1 Sn2 73.12(3) 2_566 .
O7 Sn2 O9 78.05(15) . .
O7 Sn2 O8 78.02(15) . .
O9 Sn2 O8 105.24(16) . .
O7 Sn2 C5 173.99(19) . .
O9 Sn2 C5 96.82(19) . .
O8 Sn2 C5 100.6(2) . .
O7 Sn2 O4 89.63(15) . .
O9 Sn2 O4 162.16(16) . .
O8 Sn2 O4 84.39(15) . .
C5 Sn2 O4 96.07(19) . .
O7 Sn2 O6 86.80(15) . .
O9 Sn2 O6 88.25(15) . .
O8 Sn2 O6 156.90(15) . .
C5 Sn2 O6 96.2(2) . .
O4 Sn2 O6 78.13(15) . .
O7 Sn2 Sn3 39.83(11) . .
O9 Sn2 Sn3 39.87(10) . .
O8 Sn2 Sn3 100.20(10) . .
C5 Sn2 Sn3 135.78(16) . .
O4 Sn2 Sn3 124.51(11) . .
O6 Sn2 Sn3 78.00(10) . .
O7 Sn2 Sn1 40.30(11) . .
O9 Sn2 Sn1 100.68(10) . .
O8 Sn2 Sn1 39.51(11) . .
C5 Sn2 Sn1 139.47(17) . .
O4 Sn2 Sn1 77.00(10) . .
O6 Sn2 Sn1 120.43(10) . .
Sn3 Sn2 Sn1 73.49(2) . .
O7 Sn3 O9 78.19(15) . .
O7 Sn3 O8 104.40(16) . 2_566
O9 Sn3 O8 77.96(15) . 2_566
O7 Sn3 C9 103.8(2) . .
O9 Sn3 C9 175.2(2) . .
O8 Sn3 C9 97.2(2) 2_566 .
O7 Sn3 O5 84.62(15) . .
O9 Sn3 O5 88.70(15) . .
O8 Sn3 O5 161.78(15) 2_566 .
C9 Sn3 O5 95.9(2) . .
O7 Sn3 O2 156.64(14) . .
O9 Sn3 O2 85.74(15) . .
O8 Sn3 O2 88.46(16) 2_566 .
C9 Sn3 O2 93.59(19) . .
O5 Sn3 O2 78.11(15) . .
O7 Sn3 Sn2 39.84(10) . .
O9 Sn3 Sn2 40.01(10) . .
O8 Sn3 Sn2 99.75(11) 2_566 .
C9 Sn3 Sn2 142.86(16) . .
O5 Sn3 Sn2 76.87(10) . .
O2 Sn3 Sn2 119.56(10) . .
O7 Sn3 Sn1 100.14(12) . 2_566
O9 Sn3 Sn1 40.00(10) . 2_566
O8 Sn3 Sn1 39.72(10) 2_566 2_566
C9 Sn3 Sn1 135.18(17) . 2_566
O5 Sn3 Sn1 123.83(10) . 2_566
O2 Sn3 Sn1 77.20(12) . 2_566
Sn2 Sn3 Sn1 73.10(3) . 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.532(9) .
C1 Sn1 2.097(6) .
C2 C3 1.472(9) .
C3 C4 1.509(11) .
C5 C6 1.511(8) .
C5 Sn2 2.098(5) .
C6 C7 1.502(8) .
C7 C8 1.527(10) .
C9 C10 1.511(8) .
C9 Sn3 2.104(6) .
C10 C11 1.509(9) .
C11 C12 1.478(10) .
C13 O2 1.247(7) 2_566
C13 O1 1.250(8) .
C13 C14 1.468(8) .
C14 C19 1.381(8) .
C14 C15 1.383(8) .
C15 C16 1.368(9) .
C15 C20 1.502(9) .
C16 C17 1.371(9) .
C17 C18 1.352(9) .
C18 C19 1.367(9) .
C19 C21 1.496(8) .
C22 O4 1.247(7) .
C22 O3 1.247(7) .
C22 C23 1.484(8) .
C23 C24 1.372(9) .
C23 C28 1.388(9) .
C24 C25 1.389(9) .
C24 C29 1.476(9) .
C25 C26 1.363(10) .
C26 C27 1.363(10) .
C27 C28 1.362(9) .
C28 C30 1.482(9) .
C31 O5 1.246(7) .
C31 O6 1.258(7) .
C31 C32 1.469(9) .
C32 C37 1.383(9) .
C32 C33 1.395(8) .
C33 C34 1.372(9) .
C33 C38 1.461(10) .
C34 C35 1.365(10) .
C35 C36 1.370(10) .
C36 C37 1.359(10) .
C37 C39 1.496(9) .
O1 Sn1 2.141(4) .
O2 C13 1.247(8) 2_566
O2 Sn3 2.142(4) .
O3 Sn1 2.147(4) .
O4 Sn2 2.123(4) .
O5 Sn3 2.133(4) .
O6 Sn2 2.155(4) .
O7 Sn3 2.055(4) .
O7 Sn2 2.055(4) .
O7 Sn1 2.080(4) .
O8 Sn1 2.050(4) .
O8 Sn3 2.059(4) 2_566
O8 Sn2 2.065(4) .
O9 Sn3 2.055(4) .
O9 Sn2 2.061(4) .
O9 Sn1 2.061(4) 2_566
Sn1 O9 2.061(4) 2_566
Sn1 Sn3 3.1564(10) 2_566
Sn1 Sn2 3.1675(11) .
Sn2 Sn3 3.1558(12) .
Sn3 O8 2.059(4) 2_566
Sn3 Sn1 3.1564(10) 2_566
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Sn1 C1 C2 C3 165.0(5) . .
C1 C2 C3 C4 175.7(6) . .
Sn2 C5 C6 C7 -163.6(4) . .
C5 C6 C7 C8 -173.6(6) . .
Sn3 C9 C10 C11 165.0(5) . .
C9 C10 C11 C12 60.0(8) . .
O2 C13 C14 C19 67.2(8) 2_566 .
O1 C13 C14 C19 -113.6(6) . .
O2 C13 C14 C15 -112.5(6) 2_566 .
O1 C13 C14 C15 66.7(7) . .
C19 C14 C15 C16 2.4(10) . .
C13 C14 C15 C16 -177.9(6) . .
C19 C14 C15 C20 -176.5(6) . .
C13 C14 C15 C20 3.2(9) . .
C14 C15 C16 C17 -1.8(10) . .
C20 C15 C16 C17 177.0(6) . .
C15 C16 C17 C18 1.2(11) . .
C16 C17 C18 C19 -1.2(11) . .
C17 C18 C19 C14 1.7(11) . .
C17 C18 C19 C21 -178.9(7) . .
C15 C14 C19 C18 -2.3(10) . .
C13 C14 C19 C18 178.0(6) . .
C15 C14 C19 C21 178.3(6) . .
C13 C14 C19 C21 -1.4(10) . .
O4 C22 C23 C24 105.3(6) . .
O3 C22 C23 C24 -74.8(7) . .
O4 C22 C23 C28 -72.4(7) . .
O3 C22 C23 C28 107.5(6) . .
C28 C23 C24 C25 3.6(9) . .
C22 C23 C24 C25 -174.0(5) . .
C28 C23 C24 C29 -176.8(6) . .
C22 C23 C24 C29 5.6(8) . .
C23 C24 C25 C26 -1.9(9) . .
C29 C24 C25 C26 178.4(6) . .
C24 C25 C26 C27 -0.1(10) . .
C25 C26 C27 C28 0.7(10) . .
C26 C27 C28 C23 0.9(9) . .
C26 C27 C28 C30 -177.8(6) . .
C24 C23 C28 C27 -3.0(9) . .
C22 C23 C28 C27 174.6(5) . .
C24 C23 C28 C30 175.6(6) . .
C22 C23 C28 C30 -6.8(8) . .
O5 C31 C32 C37 65.7(7) . .
O6 C31 C32 C37 -113.5(6) . .
O5 C31 C32 C33 -109.7(6) . .
O6 C31 C32 C33 71.1(7) . .
C37 C32 C33 C34 -4.3(8) . .
C31 C32 C33 C34 171.0(5) . .
C37 C32 C33 C38 178.4(6) . .
C31 C32 C33 C38 -6.3(8) . .
C32 C33 C34 C35 2.6(9) . .
C38 C33 C34 C35 179.9(6) . .
C33 C34 C35 C36 1.0(9) . .
C34 C35 C36 C37 -3.0(10) . .
C35 C36 C37 C32 1.3(9) . .
C35 C36 C37 C39 -178.8(6) . .
C33 C32 C37 C36 2.4(8) . .
C31 C32 C37 C36 -172.9(5) . .
C33 C32 C37 C39 -177.5(6) . .
C31 C32 C37 C39 7.1(8) . .
O2 C13 O1 Sn1 13.6(8) 2_566 .
C14 C13 O1 Sn1 -165.5(4) . .
O4 C22 O3 Sn1 8.5(9) . .
C23 C22 O3 Sn1 -171.4(4) . .
O3 C22 O4 Sn2 -6.4(9) . .
C23 C22 O4 Sn2 173.4(4) . .
O6 C31 O5 Sn3 4.1(9) . .
C32 C31 O5 Sn3 -175.1(4) . .
O5 C31 O6 Sn2 -7.7(8) . .
C32 C31 O6 Sn2 171.4(4) . .
Sn3 O8 Sn1 O9 -14.25(15) 2_566 2_566
Sn2 O8 Sn1 O9 122.36(18) . 2_566
Sn3 O8 Sn1 O7 -122.31(18) 2_566 .
Sn2 O8 Sn1 O7 14.30(16) . .
Sn3 O8 Sn1 C1 -107.0(19) 2_566 .
Sn2 O8 Sn1 C1 30(2) . .
Sn3 O8 Sn1 O1 69.84(17) 2_566 .
Sn2 O8 Sn1 O1 -153.55(17) . .
Sn3 O8 Sn1 O3 147.74(18) 2_566 .
Sn2 O8 Sn1 O3 -75.65(16) . .
Sn2 O8 Sn1 Sn3 136.6(2) . 2_566
Sn3 O8 Sn1 Sn2 -136.6(2) 2_566 .
Sn3 O7 Sn1 O8 99.7(3) . .
Sn2 O7 Sn1 O8 -14.34(16) . .
Sn3 O7 Sn1 O9 25.7(3) . 2_566
Sn2 O7 Sn1 O9 -88.31(17) . 2_566
Sn3 O7 Sn1 C1 -78.8(3) . .
Sn2 O7 Sn1 C1 167.2(2) . .
Sn3 O7 Sn1 O1 145.6(4) . .
Sn2 O7 Sn1 O1 31.6(6) . .
Sn3 O7 Sn1 O3 -174.7(3) . .
Sn2 O7 Sn1 O3 71.25(16) . .
Sn3 O7 Sn1 Sn3 66.3(2) . 2_566
Sn2 O7 Sn1 Sn3 -47.74(14) . 2_566
Sn3 O7 Sn1 Sn2 114.0(3) . .
C2 C1 Sn1 O8 -77(2) . .
C2 C1 Sn1 O9 -169.0(4) . 2_566
C2 C1 Sn1 O7 -62.4(5) . .
C2 C1 Sn1 O1 105.7(4) . .
C2 C1 Sn1 O3 27.3(5) . .
C2 C1 Sn1 Sn3 -177.8(3) . 2_566
C2 C1 Sn1 Sn2 -50.8(5) . .
C13 O1 Sn1 O8 -42.0(5) . .
C13 O1 Sn1 O9 35.9(5) . 2_566
C13 O1 Sn1 O7 -86.6(7) . .
C13 O1 Sn1 C1 137.7(5) . .
C13 O1 Sn1 O3 -127.4(5) . .
C13 O1 Sn1 Sn3 -3.9(4) . 2_566
C13 O1 Sn1 Sn2 -62.5(5) . .
C22 O3 Sn1 O8 34.4(5) . .
C22 O3 Sn1 O9 81.6(6) . 2_566
C22 O3 Sn1 O7 -43.4(5) . .
C22 O3 Sn1 C1 -140.1(5) . .
C22 O3 Sn1 O1 125.6(5) . .
C22 O3 Sn1 Sn3 57.4(5) . 2_566
C22 O3 Sn1 Sn2 -5.0(5) . .
Sn3 O7 Sn2 O9 -13.85(16) . .
Sn1 O7 Sn2 O9 122.87(18) . .
Sn3 O7 Sn2 O8 -122.49(18) . .
Sn1 O7 Sn2 O8 14.23(16) . .
Sn3 O7 Sn2 C5 -45.5(19) . .
Sn1 O7 Sn2 C5 91.3(18) . .
Sn3 O7 Sn2 O4 153.17(18) . .
Sn1 O7 Sn2 O4 -70.11(17) . .
Sn3 O7 Sn2 O6 75.04(16) . .
Sn1 O7 Sn2 O6 -148.25(17) . .
Sn1 O7 Sn2 Sn3 136.7(2) . .
Sn3 O7 Sn2 Sn1 -136.7(2) . .
Sn3 O9 Sn2 O7 13.83(16) . .
Sn1 O9 Sn2 O7 -99.6(2) 2_566 .
Sn3 O9 Sn2 O8 87.72(18) . .
Sn1 O9 Sn2 O8 -25.7(3) 2_566 .
Sn3 O9 Sn2 C5 -169.3(2) . .
Sn1 O9 Sn2 C5 77.3(3) 2_566 .
Sn3 O9 Sn2 O4 -33.3(5) . .
Sn1 O9 Sn2 O4 -146.7(4) 2_566 .
Sn3 O9 Sn2 O6 -73.27(16) . .
Sn1 O9 Sn2 O6 173.3(2) 2_566 .
Sn1 O9 Sn2 Sn3 -113.4(3) 2_566 .
Sn3 O9 Sn2 Sn1 47.39(14) . .
Sn1 O9 Sn2 Sn1 -66.0(2) 2_566 .
Sn1 O8 Sn2 O7 -14.47(16) . .
Sn3 O8 Sn2 O7 100.1(3) 2_566 .
Sn1 O8 Sn2 O9 -88.37(18) . .
Sn3 O8 Sn2 O9 26.2(3) 2_566 .
Sn1 O8 Sn2 C5 171.49(19) . .
Sn3 O8 Sn2 C5 -73.9(3) 2_566 .
Sn1 O8 Sn2 O4 76.34(17) . .
Sn3 O8 Sn2 O4 -169.1(3) 2_566 .
Sn1 O8 Sn2 O6 35.5(4) . .
Sn3 O8 Sn2 O6 150.1(3) 2_566 .
Sn1 O8 Sn2 Sn3 -47.76(15) . .
Sn3 O8 Sn2 Sn3 66.8(2) 2_566 .
Sn3 O8 Sn2 Sn1 114.6(3) 2_566 .
C6 C5 Sn2 O7 90.9(19) . .
C6 C5 Sn2 O9 59.8(5) . .
C6 C5 Sn2 O8 166.8(4) . .
C6 C5 Sn2 O4 -107.8(4) . .
C6 C5 Sn2 O6 -29.1(5) . .
C6 C5 Sn2 Sn3 50.0(6) . .
C6 C5 Sn2 Sn1 175.1(3) . .
C22 O4 Sn2 O7 40.5(5) . .
C22 O4 Sn2 O9 86.3(7) . .
C22 O4 Sn2 O8 -37.5(5) . .
C22 O4 Sn2 C5 -137.6(5) . .
C22 O4 Sn2 O6 127.3(5) . .
C22 O4 Sn2 Sn3 61.0(5) . .
C22 O4 Sn2 Sn1 1.9(5) . .
C31 O6 Sn2 O7 -33.7(5) . .
C31 O6 Sn2 O9 44.5(5) . .
C31 O6 Sn2 O8 -82.3(6) . .
C31 O6 Sn2 C5 141.1(5) . .
C31 O6 Sn2 O4 -124.0(5) . .
C31 O6 Sn2 Sn3 5.6(4) . .
C31 O6 Sn2 Sn1 -56.9(5) . .
O8 Sn1 Sn2 O7 157.8(2) . .
O9 Sn1 Sn2 O7 100.7(2) 2_566 .
C1 Sn1 Sn2 O7 -18.2(3) . .
O1 Sn1 Sn2 O7 -169.2(2) . .
O3 Sn1 Sn2 O7 -104.0(2) . .
Sn3 Sn1 Sn2 O7 130.37(17) 2_566 .
O8 Sn1 Sn2 O9 101.1(2) . .
O9 Sn1 Sn2 O9 44.0(2) 2_566 .
O7 Sn1 Sn2 O9 -56.7(2) . .
C1 Sn1 Sn2 O9 -75.0(3) . .
O1 Sn1 Sn2 O9 134.08(18) . .
O3 Sn1 Sn2 O9 -160.73(16) . .
Sn3 Sn1 Sn2 O9 73.63(11) 2_566 .
O9 Sn1 Sn2 O8 -57.1(2) 2_566 .
O7 Sn1 Sn2 O8 -157.8(2) . .
C1 Sn1 Sn2 O8 -176.0(3) . .
O1 Sn1 Sn2 O8 33.0(2) . .
O3 Sn1 Sn2 O8 98.2(2) . .
Sn3 Sn1 Sn2 O8 -27.42(17) 2_566 .
O8 Sn1 Sn2 C5 -12.9(3) . .
O9 Sn1 Sn2 C5 -70.0(3) 2_566 .
O7 Sn1 Sn2 C5 -170.7(3) . .
C1 Sn1 Sn2 C5 171.0(3) . .
O1 Sn1 Sn2 C5 20.1(3) . .
O3 Sn1 Sn2 C5 85.3(3) . .
Sn3 Sn1 Sn2 C5 -40.4(3) 2_566 .
O8 Sn1 Sn2 O4 -97.0(2) . .
O9 Sn1 Sn2 O4 -154.09(16) 2_566 .
O7 Sn1 Sn2 O4 105.2(2) . .
C1 Sn1 Sn2 O4 86.9(3) . .
O1 Sn1 Sn2 O4 -64.00(18) . .
O3 Sn1 Sn2 O4 1.19(16) . .
Sn3 Sn1 Sn2 O4 -124.44(12) 2_566 .
O8 Sn1 Sn2 O6 -164.7(2) . .
O9 Sn1 Sn2 O6 138.27(15) 2_566 .
O7 Sn1 Sn2 O6 37.5(2) . .
C1 Sn1 Sn2 O6 19.3(3) . .
O1 Sn1 Sn2 O6 -131.63(18) . .
O3 Sn1 Sn2 O6 -66.45(16) . .
Sn3 Sn1 Sn2 O6 167.92(11) 2_566 .
O8 Sn1 Sn2 Sn3 130.54(17) . .
O9 Sn1 Sn2 Sn3 73.47(11) 2_566 .
O7 Sn1 Sn2 Sn3 -27.26(17) . .
C1 Sn1 Sn2 Sn3 -45.5(2) . .
O1 Sn1 Sn2 Sn3 163.56(14) . .
O3 Sn1 Sn2 Sn3 -131.26(11) . .
Sn3 Sn1 Sn2 Sn3 103.11(3) 2_566 .
Sn2 O7 Sn3 O9 13.88(16) . .
Sn1 O7 Sn3 O9 -100.0(3) . .
Sn2 O7 Sn3 O8 87.99(18) . 2_566
Sn1 O7 Sn3 O8 -25.9(3) . 2_566
Sn2 O7 Sn3 C9 -170.7(2) . .
Sn1 O7 Sn3 C9 75.4(3) . .
Sn2 O7 Sn3 O5 -75.92(17) . .
Sn1 O7 Sn3 O5 170.2(3) . .
Sn2 O7 Sn3 O2 -33.6(5) . .
Sn1 O7 Sn3 O2 -147.5(3) . .
Sn1 O7 Sn3 Sn2 -113.9(3) . .
Sn2 O7 Sn3 Sn1 47.53(15) . 2_566
Sn1 O7 Sn3 Sn1 -66.4(2) . 2_566
Sn2 O9 Sn3 O7 -13.83(16) . .
Sn1 O9 Sn3 O7 121.93(17) 2_566 .
Sn2 O9 Sn3 O8 -121.55(18) . 2_566
Sn1 O9 Sn3 O8 14.21(15) 2_566 2_566
Sn2 O9 Sn3 C9 -129(2) . .
Sn1 O9 Sn3 C9 7(2) 2_566 .
Sn2 O9 Sn3 O5 70.94(16) . .
Sn1 O9 Sn3 O5 -153.29(16) 2_566 .
Sn2 O9 Sn3 O2 149.12(17) . .
Sn1 O9 Sn3 O2 -75.12(16) 2_566 .
Sn1 O9 Sn3 Sn2 135.8(2) 2_566 .
Sn2 O9 Sn3 Sn1 -135.8(2) . 2_566
C10 C9 Sn3 O7 -155.5(4) . .
C10 C9 Sn3 O9 -42(2) . .
C10 C9 Sn3 O8 -48.7(5) . 2_566
C10 C9 Sn3 O5 118.6(4) . .
C10 C9 Sn3 O2 40.2(5) . .
C10 C9 Sn3 Sn2 -165.4(3) . .
C10 C9 Sn3 Sn1 -35.2(6) . 2_566
C31 O5 Sn3 O7 39.8(5) . .
C31 O5 Sn3 O9 -38.5(5) . .
C31 O5 Sn3 O8 -81.1(7) . 2_566
C31 O5 Sn3 C9 143.2(5) . .
C31 O5 Sn3 O2 -124.4(5) . .
C31 O5 Sn3 Sn2 0.1(4) . .
C31 O5 Sn3 Sn1 -58.8(5) . 2_566
C13 O2 Sn3 O7 75.0(6) 2_566 .
C13 O2 Sn3 O9 28.6(5) 2_566 .
C13 O2 Sn3 O8 -49.4(5) 2_566 2_566
C13 O2 Sn3 C9 -146.6(5) 2_566 .
C13 O2 Sn3 O5 118.2(5) 2_566 .
C13 O2 Sn3 Sn2 50.9(5) 2_566 .
C13 O2 Sn3 Sn1 -11.0(4) 2_566 2_566
O9 Sn2 Sn3 O7 158.6(2) . .
O8 Sn2 Sn3 O7 57.0(2) . .
C5 Sn2 Sn3 O7 173.9(3) . .
O4 Sn2 Sn3 O7 -33.2(2) . .
O6 Sn2 Sn3 O7 -99.5(2) . .
Sn1 Sn2 Sn3 O7 27.55(17) . .
O7 Sn2 Sn3 O9 -158.6(2) . .
O8 Sn2 Sn3 O9 -101.6(2) . .
C5 Sn2 Sn3 O9 15.3(3) . .
O4 Sn2 Sn3 O9 168.2(2) . .
O6 Sn2 Sn3 O9 101.87(19) . .
Sn1 Sn2 Sn3 O9 -131.03(17) . .
O7 Sn2 Sn3 O8 -100.8(2) . 2_566
O9 Sn2 Sn3 O8 57.74(19) . 2_566
O8 Sn2 Sn3 O8 -43.9(2) . 2_566
C5 Sn2 Sn3 O8 73.0(3) . 2_566
O4 Sn2 Sn3 O8 -134.05(17) . 2_566
O6 Sn2 Sn3 O8 159.61(15) . 2_566
Sn1 Sn2 Sn3 O8 -73.30(11) . 2_566
O7 Sn2 Sn3 C9 15.1(3) . .
O9 Sn2 Sn3 C9 173.7(3) . .
O8 Sn2 Sn3 C9 72.1(3) . .
C5 Sn2 Sn3 C9 -171.0(4) . .
O4 Sn2 Sn3 C9 -18.1(3) . .
O6 Sn2 Sn3 C9 -84.4(3) . .
Sn1 Sn2 Sn3 C9 42.7(3) . .
O7 Sn2 Sn3 O5 97.4(2) . .
O9 Sn2 Sn3 O5 -103.99(19) . .
O8 Sn2 Sn3 O5 154.40(16) . .
C5 Sn2 Sn3 O5 -88.7(3) . .
O4 Sn2 Sn3 O5 64.22(17) . .
O6 Sn2 Sn3 O5 -2.12(15) . .
Sn1 Sn2 Sn3 O5 124.98(11) . .
O7 Sn2 Sn3 O2 165.4(2) . .
O9 Sn2 Sn3 O2 -36.0(2) . .
O8 Sn2 Sn3 O2 -137.66(17) . .
C5 Sn2 Sn3 O2 -20.8(3) . .
O4 Sn2 Sn3 O2 132.16(18) . .
O6 Sn2 Sn3 O2 65.83(17) . .
Sn1 Sn2 Sn3 O2 -167.08(13) . .
O7 Sn2 Sn3 Sn1 -130.63(18) . 2_566
O9 Sn2 Sn3 Sn1 27.95(16) . 2_566
O8 Sn2 Sn3 Sn1 -73.66(12) . 2_566
C5 Sn2 Sn3 Sn1 43.2(2) . 2_566
O4 Sn2 Sn3 Sn1 -163.84(13) . 2_566
O6 Sn2 Sn3 Sn1 129.82(10) . 2_566
Sn1 Sn2 Sn3 Sn1 -103.09(3) . 2_566
