#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:44:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179202 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/37/4313758.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_4313758
loop_
_publ_author_name
'Reyes García-Zarracino'
'Jesús Ramos-Quiñones'
'Herbert Höpfl'
_publ_section_title
;
 Self-Assembly of Dialkyltin(IV) Moieties and Aromatic Dicarboxylates to
 Complexes with a Polymeric or a Discrete Trinuclear Macrocyclic Structure
 in the Solid State and a Mixture of Fast Interchanging Cyclooligomeric
 Structures in Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3835
_journal_page_last               3845
_journal_paper_doi               10.1021/ic026270v
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         C48H66O12Sn3
_chemical_formula_sum            'C60 H78 O12 Sn3'
_chemical_formula_weight         1347.29
_chemical_melting_point          327.0(10)
_chemical_name_common            Tris(di-n-butyltin-1,3-benzenedicarboxylate)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.078(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5232(16)
_cell_length_b                   26.670(3)
_cell_length_c                   17.996(2)
_cell_measurement_temperature    293(2)
_cell_volume                     6322.2(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1133
_diffrn_reflns_av_sigmaI/netI    0.1194
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45917
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.231
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.48
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.00000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.799
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         11130
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.812
_refine_ls_R_factor_all          0.1594
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          15.000
_refine_ls_shift/su_mean         0.063
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0657P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                4009
_reflns_number_total             11130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026270vsi20021214_073513_3.cif
_cod_data_source_block           reyezeim
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '326-328' was changed to '327.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        6322.1(13)
_cod_database_code               4313758
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn -0.23512(4) 0.01021(2) 0.48553(4) 0.0845(2) Uani 1 1 d . . .
Sn2 Sn 0.30627(4) 0.17545(2) 0.76824(4) 0.0860(3) Uani 1 1 d . . .
Sn3 Sn 0.29489(4) -0.16184(2) 0.77217(4) 0.0823(2) Uani 1 1 d . . .
O1 O -0.1276(4) 0.0625(2) 0.5404(3) 0.0843(17) Uani 1 1 d . . .
O2 O -0.2590(5) 0.1057(2) 0.4752(4) 0.111(2) Uani 1 1 d . . .
O3 O 0.1692(4) 0.1515(2) 0.6922(3) 0.0900(18) Uani 1 1 d . . .
O4 O 0.1707(4) 0.2341(2) 0.6974(4) 0.101(2) Uani 1 1 d . . .
O5 O 0.3394(4) 0.09759(17) 0.7828(3) 0.0903(18) Uani 1 1 d . . .
O6 O 0.4634(4) 0.1399(2) 0.8554(3) 0.101(2) Uani 1 1 d . . .
O7 O 0.3328(4) -0.08483(17) 0.7876(4) 0.0867(18) Uani 1 1 d . . .
O8 O 0.4533(4) -0.1284(2) 0.8612(3) 0.0963(19) Uani 1 1 d . . .
O9 O 0.1604(4) -0.1363(2) 0.6966(3) 0.0898(18) Uani 1 1 d . . .
O10 O 0.1570(4) -0.2180(2) 0.6996(3) 0.0949(19) Uani 1 1 d . . .
O11 O -0.1305(4) -0.0427(2) 0.5430(3) 0.0821(16) Uani 1 1 d . . .
O12 O -0.2621(4) -0.0833(2) 0.4756(4) 0.106(2) Uani 1 1 d . . .
C1 C -0.1732(7) 0.1049(4) 0.5194(5) 0.087(3) Uani 1 1 d . . .
C2 C -0.1215(7) 0.1527(3) 0.5487(5) 0.079(2) Uani 1 1 d . . .
C3 C -0.0242(7) 0.1510(3) 0.5941(5) 0.080(3) Uani 1 1 d . . .
H3 H 0.0090 0.1205 0.6058 0.096 Uiso 1 1 calc R . .
C4 C 0.0232(7) 0.1958(3) 0.6219(5) 0.084(3) Uani 1 1 d . . .
C5 C -0.0284(8) 0.2411(3) 0.6032(6) 0.096(3) Uani 1 1 d . . .
H5 H 0.0025 0.2711 0.6221 0.116 Uiso 1 1 calc R . .
C6 C -0.1225(8) 0.2415(4) 0.5581(6) 0.106(3) Uani 1 1 d . . .
H6 H -0.1557 0.2718 0.5450 0.127 Uiso 1 1 calc R . .
C7 C -0.1701(7) 0.1970(4) 0.5310(5) 0.095(3) Uani 1 1 d . . .
H7 H -0.2356 0.1975 0.5006 0.114 Uiso 1 1 calc R . .
C8 C 0.1269(8) 0.1942(4) 0.6728(5) 0.086(3) Uani 1 1 d . . .
C9 C 0.4228(7) 0.1004(3) 0.8332(5) 0.079(3) Uani 1 1 d . . .
C10 C 0.4686(6) 0.0512(3) 0.8639(5) 0.075(2) Uani 1 1 d . . .
C11 C 0.4225(6) 0.0060(3) 0.8374(4) 0.069(2) Uani 1 1 d . . .
H11 H 0.3618 0.0060 0.8007 0.083 Uiso 1 1 calc R . .
C12 C 0.4664(7) -0.0391(3) 0.8655(5) 0.076(2) Uani 1 1 d . . .
C13 C 0.5564(7) -0.0392(3) 0.9220(5) 0.087(3) Uani 1 1 d . . .
H13 H 0.5854 -0.0694 0.9418 0.104 Uiso 1 1 calc R . .
C14 C 0.6016(7) 0.0053(4) 0.9482(5) 0.091(3) Uani 1 1 d . . .
H14 H 0.6618 0.0056 0.9855 0.110 Uiso 1 1 calc R . .
C15 C 0.5572(7) 0.0500(4) 0.9189(5) 0.091(3) Uani 1 1 d . . .
H15 H 0.5883 0.0801 0.9370 0.110 Uiso 1 1 calc R . .
C16 C 0.4161(7) -0.0871(3) 0.8380(6) 0.083(3) Uani 1 1 d . . .
C17 C 0.1165(7) -0.1781(3) 0.6748(5) 0.083(3) Uani 1 1 d . . .
C18 C 0.0175(7) -0.1775(3) 0.6216(5) 0.080(3) Uani 1 1 d . . .
C19 C -0.0309(6) -0.1331(3) 0.5949(5) 0.077(2) Uani 1 1 d . . .
H19 H 0.0021 -0.1029 0.6099 0.093 Uiso 1 1 calc R . .
C20 C -0.1266(6) -0.1321(3) 0.5467(5) 0.073(2) Uani 1 1 d . . .
C21 C -0.1741(7) -0.1764(4) 0.5225(5) 0.094(3) Uani 1 1 d . . .
H21 H -0.2383 -0.1766 0.4901 0.113 Uiso 1 1 calc R . .
C22 C -0.1251(8) -0.2209(3) 0.5470(6) 0.103(3) Uani 1 1 d . . .
H22 H -0.1566 -0.2510 0.5295 0.124 Uiso 1 1 calc R . .
C23 C -0.0316(8) -0.2221(4) 0.5963(5) 0.096(3) Uani 1 1 d . . .
H23 H -0.0012 -0.2527 0.6127 0.116 Uiso 1 1 calc R . .
C24 C -0.1760(7) -0.0839(4) 0.5197(5) 0.080(3) Uani 1 1 d . . .
C25 C -0.3519(7) 0.0127(4) 0.5451(6) 0.123(4) Uani 1 1 d D . .
H25A H -0.4018 0.0373 0.5210 0.147 Uiso 1 1 calc R . .
H25B H -0.3852 -0.0197 0.5408 0.147 Uiso 1 1 calc R . .
C26 C -0.3178(11) 0.0253(8) 0.6260(8) 0.297(13) Uani 1 1 d D . .
H26A H -0.2988 0.0604 0.6291 0.357 Uiso 1 1 calc R . .
H26B H -0.2565 0.0062 0.6460 0.357 Uiso 1 1 calc R . .
C27 C -0.3880(14) 0.0172(8) 0.6789(9) 0.291(10) Uani 1 1 d D . .
H27A H -0.3911 -0.0183 0.6898 0.349 Uiso 1 1 calc R . .
H27B H -0.3610 0.0344 0.7267 0.349 Uiso 1 1 calc R . .
C28 C -0.4886(13) 0.0353(9) 0.6469(10) 0.351(15) Uani 1 1 d D . .
H28A H -0.5113 0.0556 0.6838 0.527 Uiso 1 1 calc R . .
H28B H -0.5338 0.0074 0.6330 0.527 Uiso 1 1 calc R . .
H28C H -0.4880 0.0550 0.6024 0.527 Uiso 1 1 calc R . .
C29 C -0.2222(7) 0.0099(3) 0.3710(5) 0.109(3) Uani 1 1 d D . .
H29A H -0.2776 -0.0098 0.3411 0.130 Uiso 1 1 calc R . .
H29B H -0.2297 0.0439 0.3517 0.130 Uiso 1 1 calc R . .
C30 C -0.1250(7) -0.0107(4) 0.3595(6) 0.118(3) Uani 1 1 d D . .
H30A H -0.1201 -0.0457 0.3746 0.142 Uiso 1 1 calc R . .
H30B H -0.0694 0.0071 0.3924 0.142 Uiso 1 1 calc R . .
C31 C -0.1138(9) -0.0067(4) 0.2779(6) 0.136(4) Uani 1 1 d D . .
H31A H -0.1683 -0.0255 0.2453 0.163 Uiso 1 1 calc R . .
H31B H -0.1215 0.0281 0.2622 0.163 Uiso 1 1 calc R . .
C32 C -0.0163(11) -0.0253(6) 0.2657(8) 0.269(9) Uani 1 1 d D . .
H32A H 0.0295 -0.0309 0.3142 0.404 Uiso 1 1 calc R . .
H32B H 0.0123 -0.0009 0.2373 0.404 Uiso 1 1 calc R . .
H32C H -0.0270 -0.0562 0.2377 0.404 Uiso 1 1 calc R . .
C33 C 0.2558(8) 0.1909(3) 0.8690(6) 0.119(3) Uani 1 1 d D . .
H33A H 0.3128 0.2006 0.9097 0.142 Uiso 1 1 calc R . .
H33B H 0.2073 0.2183 0.8602 0.142 Uiso 1 1 calc R . .
C34 C 0.2068(15) 0.1442(5) 0.8909(9) 0.280(11) Uani 1 1 d D . .
H34A H 0.1549 0.1328 0.8478 0.336 Uiso 1 1 calc R . .
H34B H 0.2574 0.1179 0.9038 0.336 Uiso 1 1 calc R . .
C35 C 0.1601(17) 0.1536(6) 0.9573(11) 0.350(14) Uani 1 1 d D . .
H35A H 0.1056 0.1779 0.9445 0.420 Uiso 1 1 calc R . .
H35B H 0.2104 0.1657 1.0009 0.420 Uiso 1 1 calc R . .
C36 C 0.1192(17) 0.1022(8) 0.9743(13) 0.47(2) Uani 1 1 d D . .
H36A H 0.0473 0.1045 0.9705 0.704 Uiso 1 1 calc R . .
H36B H 0.1523 0.0919 1.0249 0.704 Uiso 1 1 calc R . .
H36C H 0.1323 0.0781 0.9381 0.704 Uiso 1 1 calc R . .
C37 C 0.4020(9) 0.1946(4) 0.6904(7) 0.155(5) Uani 1 1 d D . .
H37A H 0.3587 0.2142 0.6506 0.186 Uiso 1 1 calc R . .
H37B H 0.4516 0.2179 0.7187 0.186 Uiso 1 1 calc R . .
C38 C 0.4610(18) 0.1615(6) 0.6495(15) 0.28(2) Uani 0.50 1 d PD . .
H38A H 0.4193 0.1513 0.6006 0.336 Uiso 0.50 1 calc PR . .
H38B H 0.4837 0.1317 0.6793 0.336 Uiso 0.50 1 calc PR . .
C39 C 0.5517(12) 0.1919(8) 0.6380(13) 0.46(2) Uani 1 1 d D . .
H39A H 0.5867 0.2070 0.6858 0.548 Uiso 1 1 calc R . .
H39B H 0.5992 0.1705 0.6197 0.548 Uiso 1 1 calc R . .
C40 C 0.5124(13) 0.2313(7) 0.5812(10) 0.355(14) Uani 1 1 d D . .
H40A H 0.4768 0.2159 0.5345 0.532 Uiso 1 1 calc R . .
H40B H 0.5679 0.2507 0.5717 0.532 Uiso 1 1 calc R . .
H40C H 0.4668 0.2527 0.6004 0.532 Uiso 1 1 calc R . .
C41 C 0.2409(8) -0.1748(3) 0.8725(6) 0.129(4) Uani 1 1 d D . .
H41A H 0.1857 -0.1989 0.8618 0.155 Uiso 1 1 calc R . .
H41B H 0.2951 -0.1888 0.9118 0.155 Uiso 1 1 calc R . .
C42 C 0.2042(14) -0.1264(4) 0.9008(9) 0.239(10) Uani 1 1 d D . .
H42A H 0.2640 -0.1077 0.9260 0.287 Uiso 1 1 calc R . .
H42B H 0.1717 -0.1072 0.8562 0.287 Uiso 1 1 calc R . .
C43 C 0.135(2) -0.1267(7) 0.9521(18) 0.64(4) Uani 1 1 d D . .
H43A H 0.1671 -0.1419 1.0007 0.774 Uiso 1 1 calc R . .
H43B H 0.0736 -0.1449 0.9300 0.774 Uiso 1 1 calc R . .
C44 C 0.1127(15) -0.0698(7) 0.9620(13) 0.387(15) Uani 1 1 d D . .
H44A H 0.1164 -0.0520 0.9164 0.580 Uiso 1 1 calc R . .
H44B H 0.1618 -0.0564 1.0043 0.580 Uiso 1 1 calc R . .
H44C H 0.0459 -0.0662 0.9713 0.580 Uiso 1 1 calc R . .
C45 C 0.3820(7) -0.1835(3) 0.6969(6) 0.120(4) Uani 1 1 d D . .
H45A H 0.4230 -0.2118 0.7194 0.144 Uiso 1 1 calc R . .
H45B H 0.3361 -0.1955 0.6510 0.144 Uiso 1 1 calc R . .
C46 C 0.4515(7) -0.1461(4) 0.6732(6) 0.133(4) Uani 1 1 d D . .
H46A H 0.5000 -0.1342 0.7180 0.159 Uiso 1 1 calc R . .
H46B H 0.4122 -0.1176 0.6496 0.159 Uiso 1 1 calc R . .
C47 C 0.5085(10) -0.1686(4) 0.6175(7) 0.181(6) Uani 1 1 d D . .
H47A H 0.5490 -0.1967 0.6414 0.217 Uiso 1 1 calc R . .
H47B H 0.4602 -0.1810 0.5730 0.217 Uiso 1 1 calc R . .
C48 C 0.5760(11) -0.1307(5) 0.5933(8) 0.261(9) Uani 1 1 d D . .
H48A H 0.5354 -0.1046 0.5649 0.392 Uiso 1 1 calc R . .
H48B H 0.6155 -0.1466 0.5619 0.392 Uiso 1 1 calc R . .
H48C H 0.6205 -0.1166 0.6376 0.392 Uiso 1 1 calc R . .
C50 C 0.7240(5) 0.1703(7) 0.8427(3) 0.195(7) Uani 1 1 d G . .
H50 H 0.6726 0.1779 0.8676 0.234 Uiso 1 1 calc R . .
C51 C 0.7846(10) 0.2084(4) 0.8245(5) 0.300(12) Uani 1 1 d G . .
H51 H 0.7738 0.2414 0.8372 0.360 Uiso 1 1 calc R . .
C52 C 0.8613(9) 0.1971(5) 0.7872(4) 0.295(12) Uani 1 1 d G . .
H52 H 0.9019 0.2226 0.7751 0.354 Uiso 1 1 calc R . .
C53 C 0.8775(4) 0.1477(7) 0.7682(4) 0.216(8) Uani 1 1 d G . .
H53 H 0.9288 0.1402 0.7433 0.259 Uiso 1 1 calc R . .
C54 C 0.8168(9) 0.1097(4) 0.7864(5) 0.253(10) Uani 1 1 d G . .
H54 H 0.8276 0.0766 0.7737 0.304 Uiso 1 1 calc R . .
C55 C 0.7401(8) 0.1210(5) 0.8237(4) 0.204(7) Uani 1 1 d G . .
H55 H 0.6995 0.0955 0.8359 0.244 Uiso 1 1 calc R . .
C56 C 0.1283(5) 0.1123(7) 0.2363(3) 0.208(8) Uani 1 1 d G . .
H56 H 0.0745 0.1044 0.2586 0.250 Uiso 1 1 calc R . .
C57 C 0.1553(7) 0.1621(5) 0.2296(5) 0.259(11) Uani 1 1 d G . .
H57 H 0.1197 0.1875 0.2475 0.310 Uiso 1 1 calc R . .
C58 C 0.2356(10) 0.1739(4) 0.1963(5) 0.243(9) Uani 1 1 d G . .
H58 H 0.2537 0.2072 0.1919 0.292 Uiso 1 1 calc R . .
C59 C 0.2889(6) 0.1359(7) 0.1697(3) 0.205(8) Uani 1 1 d G . .
H59 H 0.3426 0.1438 0.1474 0.246 Uiso 1 1 calc R . .
C60 C 0.2618(8) 0.0861(5) 0.1763(4) 0.222(8) Uani 1 1 d G . .
H60 H 0.2975 0.0607 0.1585 0.267 Uiso 1 1 calc R . .
C61 C 0.1815(10) 0.0743(4) 0.2096(5) 0.238(9) Uani 1 1 d G . .
H61 H 0.1634 0.0410 0.2141 0.286 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sn Sn -0.6537 1.4246 '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'
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'
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
O1 Sn1 O11 84.1(2) . . ?
O1 Sn1 C25 105.1(3) . . ?
O11 Sn1 C25 105.7(3) . . ?
O1 Sn1 C29 105.2(3) . . ?
O11 Sn1 C29 106.4(3) . . ?
C25 Sn1 C29 137.5(4) . . ?
O1 Sn1 O12 140.0(2) . . ?
O11 Sn1 O12 55.94(19) . . ?
C25 Sn1 O12 87.3(3) . . ?
C29 Sn1 O12 88.2(3) . . ?
O1 Sn1 C24 112.3(3) . . ?
O11 Sn1 C24 28.2(2) . . ?
C25 Sn1 C24 97.6(3) . . ?
C29 Sn1 C24 97.7(3) . . ?
O12 Sn1 C24 27.8(2) . . ?
C33 Sn2 O5 100.6(3) . . ?
C33 Sn2 O3 101.9(3) . . ?
O5 Sn2 O3 85.1(2) . . ?
C33 Sn2 C37 149.4(4) . . ?
O5 Sn2 C37 99.7(3) . . ?
O3 Sn2 C37 102.4(4) . . ?
C33 Sn2 O6 86.0(3) . . ?
O5 Sn2 O6 55.47(19) . . ?
O3 Sn2 O6 140.6(2) . . ?
C37 Sn2 O6 87.0(3) . . ?
C33 Sn2 O4 88.5(3) . . ?
O5 Sn2 O4 140.8(2) . . ?
O3 Sn2 O4 55.67(19) . . ?
C37 Sn2 O4 90.0(3) . . ?
O6 Sn2 O4 163.68(19) . . ?
C33 Sn2 C9 92.5(3) . . ?
O5 Sn2 C9 28.5(2) . . ?
O3 Sn2 C9 113.6(3) . . ?
C37 Sn2 C9 94.6(3) . . ?
O6 Sn2 C9 27.01(19) . . ?
O4 Sn2 C9 169.1(2) . . ?
C45 Sn3 O7 101.5(3) . . ?
C45 Sn3 O9 101.7(3) . . ?
O7 Sn3 O9 85.4(2) . . ?
C45 Sn3 C41 150.2(4) . . ?
O7 Sn3 C41 99.6(3) . . ?
O9 Sn3 C41 100.8(3) . . ?
C45 Sn3 O10 87.7(3) . . ?
O7 Sn3 O10 140.7(2) . . ?
O9 Sn3 O10 55.34(19) . . ?
C41 Sn3 O10 89.3(3) . . ?
C45 Sn3 O8 89.2(3) . . ?
O7 Sn3 O8 55.29(18) . . ?
O9 Sn3 O8 140.6(2) . . ?
C41 Sn3 O8 85.6(3) . . ?
O10 Sn3 O8 163.95(18) . . ?
C1 O1 Sn1 102.1(5) . . ?
C8 O3 Sn2 100.2(6) . . ?
C8 O4 Sn2 83.3(6) . . ?
C9 O5 Sn2 99.0(5) . . ?
C9 O6 Sn2 82.3(5) . . ?
C16 O7 Sn3 101.3(5) . . ?
C16 O8 Sn3 83.0(5) . . ?
C17 O9 Sn3 100.8(5) . . ?
C17 O10 Sn3 83.7(5) . . ?
C24 O11 Sn1 101.3(5) . . ?
C24 O12 Sn1 82.4(5) . . ?
O2 C1 O1 120.6(9) . . ?
O2 C1 C2 120.3(9) . . ?
O1 C1 C2 119.1(9) . . ?
C7 C2 C3 120.9(9) . . ?
C7 C2 C1 119.9(9) . . ?
C3 C2 C1 119.2(9) . . ?
C2 C3 C4 118.9(8) . . ?
C3 C4 C5 119.3(9) . . ?
C3 C4 C8 119.3(9) . . ?
C5 C4 C8 121.3(9) . . ?
C6 C5 C4 120.3(9) . . ?
C5 C6 C7 120.4(9) . . ?
C2 C7 C6 120.1(9) . . ?
O4 C8 O3 120.8(9) . . ?
O4 C8 C4 119.9(9) . . ?
O3 C8 C4 119.3(9) . . ?
O6 C9 O5 123.0(8) . . ?
O6 C9 C10 121.3(8) . . ?
O5 C9 C10 115.7(8) . . ?
O6 C9 Sn2 70.7(5) . . ?
O5 C9 Sn2 52.5(4) . . ?
C10 C9 Sn2 167.6(7) . . ?
C15 C10 C11 118.7(8) . . ?
C15 C10 C9 120.4(8) . . ?
C11 C10 C9 121.0(8) . . ?
C12 C11 C10 120.3(8) . . ?
C11 C12 C13 119.9(8) . . ?
C11 C12 C16 120.1(8) . . ?
C13 C12 C16 119.9(8) . . ?
C14 C13 C12 119.7(8) . . ?
C13 C14 C15 119.6(9) . . ?
C10 C15 C14 121.8(8) . . ?
O8 C16 O7 120.3(8) . . ?
O8 C16 C12 122.2(9) . . ?
O7 C16 C12 117.4(8) . . ?
O10 C17 O9 120.2(9) . . ?
O10 C17 C18 120.9(8) . . ?
O9 C17 C18 119.0(8) . . ?
C19 C18 C23 117.8(9) . . ?
C19 C18 C17 121.8(9) . . ?
C23 C18 C17 120.4(9) . . ?
C18 C19 C20 122.2(8) . . ?
C21 C20 C19 119.2(8) . . ?
C21 C20 C24 120.2(9) . . ?
C19 C20 C24 120.7(8) . . ?
C20 C21 C22 118.9(9) . . ?
C23 C22 C21 122.2(9) . . ?
C22 C23 C18 119.6(9) . . ?
O12 C24 O11 120.3(9) . . ?
O12 C24 C20 120.3(8) . . ?
O11 C24 C20 119.4(9) . . ?
O12 C24 Sn1 69.8(5) . . ?
O11 C24 Sn1 50.5(4) . . ?
C20 C24 Sn1 169.9(7) . . ?
C26 C25 Sn1 114.3(8) . . ?
C25 C26 C27 119.7(11) . . ?
C28 C27 C26 111.9(12) . . ?
C30 C29 Sn1 114.3(6) . . ?
C29 C30 C31 113.4(8) . . ?
C32 C31 C30 114.3(9) . . ?
C34 C33 Sn2 108.0(7) . . ?
C35 C34 C33 111.2(11) . . ?
C34 C35 C36 104.2(12) . . ?
C38 C37 Sn2 130.1(9) . . ?
C37 C38 C39 106.8(12) . . ?
C40 C39 C38 107.2(13) . . ?
C42 C41 Sn3 110.5(7) . . ?
C43 C42 C41 121.1(11) . . ?
C42 C43 C44 103.7(12) . . ?
C46 C45 Sn3 119.3(6) . . ?
C45 C46 C47 111.7(8) . . ?
C48 C47 C46 111.1(9) . . ?
C51 C50 C55 120.0 . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C50 120.0 . . ?
C61 C56 C57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C59 C58 C57 120.0 . . ?
C58 C59 C60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C60 C61 C56 120.0 . . ?
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 O1 2.095(5) . ?
Sn1 O11 2.097(5) . ?
Sn1 C25 2.101(10) . ?
Sn1 C29 2.107(9) . ?
Sn1 O12 2.522(6) . ?
Sn1 C24 2.664(9) . ?
Sn2 C33 2.117(9) . ?
Sn2 O5 2.128(5) . ?
Sn2 O3 2.137(5) . ?
Sn2 C37 2.172(10) . ?
Sn2 O6 2.523(6) . ?
Sn2 O4 2.525(6) . ?
Sn2 C9 2.650(9) . ?
Sn3 C45 2.068(8) . ?
Sn3 O7 2.120(5) . ?
Sn3 O9 2.121(5) . ?
Sn3 C41 2.124(10) . ?
Sn3 O10 2.515(6) . ?
Sn3 O8 2.530(6) . ?
O1 C1 1.302(9) . ?
O2 C1 1.250(9) . ?
O3 C8 1.287(9) . ?
O4 C8 1.248(9) . ?
O5 C9 1.280(8) . ?
O6 C9 1.214(9) . ?
O7 C16 1.278(9) . ?
O8 C16 1.244(9) . ?
O9 C17 1.283(9) . ?
O10 C17 1.233(9) . ?
O11 C24 1.282(9) . ?
O12 C24 1.252(9) . ?
C1 C2 1.492(11) . ?
C2 C7 1.352(11) . ?
C2 C3 1.383(10) . ?
C3 C4 1.393(10) . ?
C4 C5 1.398(10) . ?
C4 C8 1.492(11) . ?
C5 C6 1.346(10) . ?
C6 C7 1.386(11) . ?
C9 C10 1.504(10) . ?
C10 C15 1.370(10) . ?
C10 C11 1.391(9) . ?
C11 C12 1.384(10) . ?
C12 C13 1.399(10) . ?
C12 C16 1.482(11) . ?
C13 C14 1.370(10) . ?
C14 C15 1.384(10) . ?
C17 C18 1.459(11) . ?
C18 C19 1.386(10) . ?
C18 C23 1.387(10) . ?
C19 C20 1.387(10) . ?
C20 C21 1.368(10) . ?
C20 C24 1.479(11) . ?
C21 C22 1.381(11) . ?
C22 C23 1.372(11) . ?
C25 C26 1.462(9) . ?
C26 C27 1.505(9) . ?
C27 C28 1.436(9) . ?
C29 C30 1.481(8) . ?
C30 C31 1.514(8) . ?
C31 C32 1.471(8) . ?
C33 C34 1.506(9) . ?
C34 C35 1.494(9) . ?
C35 C36 1.534(10) . ?
C37 C38 1.491(10) . ?
C38 C39 1.524(10) . ?
C39 C40 1.477(10) . ?
C41 C42 1.512(8) . ?
C42 C43 1.451(10) . ?
C43 C44 1.567(10) . ?
C45 C46 1.496(7) . ?
C46 C47 1.519(8) . ?
C47 C48 1.491(8) . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C56 C61 1.3900 . ?
C56 C57 1.3901 . ?
C57 C58 1.3900 . ?
C58 C59 1.3899 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 Sn1 O1 C1 -176.5(5) . . . . ?
C25 Sn1 O1 C1 -71.8(6) . . . . ?
C29 Sn1 O1 C1 78.0(6) . . . . ?
O12 Sn1 O1 C1 -176.1(5) . . . . ?
C24 Sn1 O1 C1 -176.8(5) . . . . ?
C33 Sn2 O3 C8 78.9(6) . . . . ?
O5 Sn2 O3 C8 178.8(5) . . . . ?
C37 Sn2 O3 C8 -82.4(6) . . . . ?
O6 Sn2 O3 C8 177.1(5) . . . . ?
O4 Sn2 O3 C8 -1.0(5) . . . . ?
C9 Sn2 O3 C8 177.0(5) . . . . ?
C33 Sn2 O4 C8 -104.5(6) . . . . ?
O5 Sn2 O4 C8 0.5(7) . . . . ?
O3 Sn2 O4 C8 1.0(5) . . . . ?
C37 Sn2 O4 C8 106.0(6) . . . . ?
O6 Sn2 O4 C8 -174.7(7) . . . . ?
C9 Sn2 O4 C8 -9.0(15) . . . . ?
C33 Sn2 O5 C9 -75.4(6) . . . . ?
O3 Sn2 O5 C9 -176.6(6) . . . . ?
C37 Sn2 O5 C9 81.6(6) . . . . ?
O6 Sn2 O5 C9 2.1(5) . . . . ?
O4 Sn2 O5 C9 -176.2(5) . . . . ?
C33 Sn2 O6 C9 103.6(6) . . . . ?
O5 Sn2 O6 C9 -2.2(5) . . . . ?
O3 Sn2 O6 C9 -0.3(7) . . . . ?
C37 Sn2 O6 C9 -106.2(6) . . . . ?
O4 Sn2 O6 C9 174.1(7) . . . . ?
C45 Sn3 O7 C16 -82.4(6) . . . . ?
O9 Sn3 O7 C16 176.6(6) . . . . ?
C41 Sn3 O7 C16 76.4(6) . . . . ?
O10 Sn3 O7 C16 177.1(5) . . . . ?
O8 Sn3 O7 C16 -1.4(5) . . . . ?
C45 Sn3 O8 C16 106.0(6) . . . . ?
O7 Sn3 O8 C16 1.4(5) . . . . ?
O9 Sn3 O8 C16 -1.7(7) . . . . ?
C41 Sn3 O8 C16 -103.4(6) . . . . ?
O10 Sn3 O8 C16 -175.2(7) . . . . ?
C45 Sn3 O9 C17 78.7(6) . . . . ?
O7 Sn3 O9 C17 179.5(6) . . . . ?
C41 Sn3 O9 C17 -81.6(6) . . . . ?
O10 Sn3 O9 C17 -0.1(5) . . . . ?
O8 Sn3 O9 C17 -177.9(5) . . . . ?
C45 Sn3 O10 C17 -105.9(6) . . . . ?
O7 Sn3 O10 C17 -0.5(7) . . . . ?
O9 Sn3 O10 C17 0.1(5) . . . . ?
C41 Sn3 O10 C17 103.8(6) . . . . ?
O8 Sn3 O10 C17 175.1(7) . . . . ?
O1 Sn1 O11 C24 -179.4(5) . . . . ?
C25 Sn1 O11 C24 76.5(6) . . . . ?
C29 Sn1 O11 C24 -75.3(6) . . . . ?
O12 Sn1 O11 C24 0.9(5) . . . . ?
O1 Sn1 O12 C24 -1.4(7) . . . . ?
O11 Sn1 O12 C24 -0.9(5) . . . . ?
C25 Sn1 O12 C24 -111.9(6) . . . . ?
C29 Sn1 O12 C24 110.4(6) . . . . ?
Sn1 O1 C1 O2 -1.7(10) . . . . ?
Sn1 O1 C1 C2 178.4(7) . . . . ?
O2 C1 C2 C7 3.9(14) . . . . ?
O1 C1 C2 C7 -176.3(8) . . . . ?
O2 C1 C2 C3 -176.3(9) . . . . ?
O1 C1 C2 C3 3.6(13) . . . . ?
C7 C2 C3 C4 0.5(13) . . . . ?
C1 C2 C3 C4 -179.4(8) . . . . ?
C2 C3 C4 C5 -0.2(13) . . . . ?
C2 C3 C4 C8 178.2(8) . . . . ?
C3 C4 C5 C6 -0.8(14) . . . . ?
C8 C4 C5 C6 -179.1(9) . . . . ?
C4 C5 C6 C7 1.4(15) . . . . ?
C3 C2 C7 C6 0.2(14) . . . . ?
C1 C2 C7 C6 180.0(9) . . . . ?
C5 C6 C7 C2 -1.1(15) . . . . ?
Sn2 O4 C8 O3 -1.6(8) . . . . ?
Sn2 O4 C8 C4 176.7(8) . . . . ?
Sn2 O3 C8 O4 1.9(10) . . . . ?
Sn2 O3 C8 C4 -176.4(7) . . . . ?
C3 C4 C8 O4 179.3(8) . . . . ?
C5 C4 C8 O4 -2.4(14) . . . . ?
C3 C4 C8 O3 -2.5(13) . . . . ?
C5 C4 C8 O3 175.8(8) . . . . ?
Sn2 O6 C9 O5 3.7(9) . . . . ?
Sn2 O6 C9 C10 -176.4(8) . . . . ?
Sn2 O5 C9 O6 -4.4(10) . . . . ?
Sn2 O5 C9 C10 175.7(6) . . . . ?
C33 Sn2 C9 O6 -76.1(6) . . . . ?
O5 Sn2 C9 O6 176.1(9) . . . . ?
O3 Sn2 C9 O6 179.8(5) . . . . ?
C37 Sn2 C9 O6 74.2(6) . . . . ?
O4 Sn2 C9 O6 -171.2(10) . . . . ?
C33 Sn2 C9 O5 107.8(6) . . . . ?
O3 Sn2 C9 O5 3.7(6) . . . . ?
C37 Sn2 C9 O5 -102.0(6) . . . . ?
O6 Sn2 C9 O5 -176.1(9) . . . . ?
O4 Sn2 C9 O5 12.7(16) . . . . ?
C33 Sn2 C9 C10 89(3) . . . . ?
O5 Sn2 C9 C10 -18(3) . . . . ?
O3 Sn2 C9 C10 -15(3) . . . . ?
C37 Sn2 C9 C10 -120(3) . . . . ?
O6 Sn2 C9 C10 165(3) . . . . ?
O4 Sn2 C9 C10 -6(4) . . . . ?
O6 C9 C10 C15 1.0(13) . . . . ?
O5 C9 C10 C15 -179.1(8) . . . . ?
Sn2 C9 C10 C15 -163(3) . . . . ?
O6 C9 C10 C11 -179.1(8) . . . . ?
O5 C9 C10 C11 0.9(12) . . . . ?
Sn2 C9 C10 C11 17(3) . . . . ?
C15 C10 C11 C12 -1.0(12) . . . . ?
C9 C10 C11 C12 179.0(7) . . . . ?
C10 C11 C12 C13 1.5(12) . . . . ?
C10 C11 C12 C16 179.0(8) . . . . ?
C11 C12 C13 C14 -1.3(13) . . . . ?
C16 C12 C13 C14 -178.8(8) . . . . ?
C12 C13 C14 C15 0.6(14) . . . . ?
C11 C10 C15 C14 0.3(13) . . . . ?
C9 C10 C15 C14 -179.8(8) . . . . ?
C13 C14 C15 C10 -0.1(14) . . . . ?
Sn3 O8 C16 O7 -2.3(8) . . . . ?
Sn3 O8 C16 C12 179.4(8) . . . . ?
Sn3 O7 C16 O8 2.7(10) . . . . ?
Sn3 O7 C16 C12 -178.8(6) . . . . ?
C11 C12 C16 O8 179.4(8) . . . . ?
C13 C12 C16 O8 -3.2(13) . . . . ?
C11 C12 C16 O7 0.9(12) . . . . ?
C13 C12 C16 O7 178.4(8) . . . . ?
Sn3 O10 C17 O9 -0.1(8) . . . . ?
Sn3 O10 C17 C18 -179.0(8) . . . . ?
Sn3 O9 C17 O10 0.2(10) . . . . ?
Sn3 O9 C17 C18 179.0(7) . . . . ?
O10 C17 C18 C19 178.0(8) . . . . ?
O9 C17 C18 C19 -0.9(13) . . . . ?
O10 C17 C18 C23 -1.8(14) . . . . ?
O9 C17 C18 C23 179.3(8) . . . . ?
C23 C18 C19 C20 2.3(13) . . . . ?
C17 C18 C19 C20 -177.5(8) . . . . ?
C18 C19 C20 C21 -2.1(13) . . . . ?
C18 C19 C20 C24 179.6(8) . . . . ?
C19 C20 C21 C22 0.0(13) . . . . ?
C24 C20 C21 C22 178.4(8) . . . . ?
C20 C21 C22 C23 1.7(15) . . . . ?
C21 C22 C23 C18 -1.5(15) . . . . ?
C19 C18 C23 C22 -0.5(14) . . . . ?
C17 C18 C23 C22 179.3(9) . . . . ?
Sn1 O12 C24 O11 1.4(8) . . . . ?
Sn1 O12 C24 C20 -179.7(8) . . . . ?
Sn1 O11 C24 O12 -1.7(10) . . . . ?
Sn1 O11 C24 C20 179.4(6) . . . . ?
C21 C20 C24 O12 1.1(13) . . . . ?
C19 C20 C24 O12 179.4(8) . . . . ?
C21 C20 C24 O11 179.9(8) . . . . ?
C19 C20 C24 O11 -1.8(13) . . . . ?
C21 C20 C24 Sn1 -177(3) . . . . ?
C19 C20 C24 Sn1 1(4) . . . . ?
O1 Sn1 C24 O12 179.0(5) . . . . ?
O11 Sn1 C24 O12 178.4(9) . . . . ?
C25 Sn1 C24 O12 69.3(6) . . . . ?
C29 Sn1 C24 O12 -71.0(6) . . . . ?
O1 Sn1 C24 O11 0.6(6) . . . . ?
C25 Sn1 C24 O11 -109.2(6) . . . . ?
C29 Sn1 C24 O11 110.6(5) . . . . ?
O12 Sn1 C24 O11 -178.4(9) . . . . ?
O1 Sn1 C24 C20 -2(4) . . . . ?
O11 Sn1 C24 C20 -3(3) . . . . ?
C25 Sn1 C24 C20 -112(4) . . . . ?
C29 Sn1 C24 C20 108(4) . . . . ?
O12 Sn1 C24 C20 179(100) . . . . ?
O1 Sn1 C25 C26 -30.6(12) . . . . ?
O11 Sn1 C25 C26 57.4(11) . . . . ?
C29 Sn1 C25 C26 -164.6(10) . . . . ?
O12 Sn1 C25 C26 110.9(11) . . . . ?
C24 Sn1 C25 C26 85.0(11) . . . . ?
Sn1 C25 C26 C27 -166.4(14) . . . . ?
C25 C26 C27 C28 -46(3) . . . . ?
O1 Sn1 C29 C30 67.4(7) . . . . ?
O11 Sn1 C29 C30 -20.8(8) . . . . ?
C25 Sn1 C29 C30 -158.6(7) . . . . ?
O12 Sn1 C29 C30 -74.4(7) . . . . ?
C24 Sn1 C29 C30 -48.3(8) . . . . ?
Sn1 C29 C30 C31 -175.3(7) . . . . ?
C29 C30 C31 C32 177.9(12) . . . . ?
O5 Sn2 C33 C34 -30.6(11) . . . . ?
O3 Sn2 C33 C34 56.6(11) . . . . ?
C37 Sn2 C33 C34 -161.5(11) . . . . ?
O6 Sn2 C33 C34 -84.4(11) . . . . ?
O4 Sn2 C33 C34 111.0(11) . . . . ?
C9 Sn2 C33 C34 -58.2(11) . . . . ?
Sn2 C33 C34 C35 -174.4(16) . . . . ?
C33 C34 C35 C36 -177.2(17) . . . . ?
C33 Sn2 C37 C38 139.6(17) . . . . ?
O5 Sn2 C37 C38 8.5(18) . . . . ?
O3 Sn2 C37 C38 -78.6(17) . . . . ?
O6 Sn2 C37 C38 62.7(17) . . . . ?
O4 Sn2 C37 C38 -133.3(17) . . . . ?
C9 Sn2 C37 C38 36.8(17) . . . . ?
Sn2 C37 C38 C39 -151.2(12) . . . . ?
C37 C38 C39 C40 -70(2) . . . . ?
C45 Sn3 C41 C42 158.9(9) . . . . ?
O7 Sn3 C41 C42 24.5(10) . . . . ?
O9 Sn3 C41 C42 -62.6(10) . . . . ?
O10 Sn3 C41 C42 -117.1(10) . . . . ?
O8 Sn3 C41 C42 78.2(10) . . . . ?
Sn3 C41 C42 C43 160(2) . . . . ?
C41 C42 C43 C44 -176.5(17) . . . . ?
O7 Sn3 C45 C46 2.9(8) . . . . ?
O9 Sn3 C45 C46 90.5(8) . . . . ?
C41 Sn3 C45 C46 -131.2(9) . . . . ?
O10 Sn3 C45 C46 144.4(8) . . . . ?
O8 Sn3 C45 C46 -51.4(8) . . . . ?
Sn3 C45 C46 C47 -179.6(8) . . . . ?
C45 C46 C47 C48 178.9(11) . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C50 0.0 . . . . ?
C51 C50 C55 C54 0.0 . . . . ?
C61 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C56 0.0 . . . . ?
C57 C56 C61 C60 0.0 . . . . ?
