#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/43/2204368.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2204368
loop_
_publ_author_name
'Parvez, Masood'
Sadiq-ur-Rehman
'Shahid, Khadija'
'Ali, Saqib'
'Mazhar, Muhammad'
_publ_section_title
;
 Tetrabutylbis[3-(4-methoxyphenyl)-2-phenyl-2-propenoato]distannoxane
 dimer
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1465
_journal_page_last               m1467
_journal_paper_doi               10.1107/S1600536804022950
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Sn4 (C4 H9)8 (C17 H15 O2)4 O2]'
_chemical_formula_moiety         'C96 H124 O14 Sn4'
_chemical_formula_sum            'C96 H124 O14 Sn4'
_chemical_formula_weight         1976.72
_chemical_melting_point          .376E-305
_chemical_name_common            'dimeric distannoxane'
_chemical_name_systematic
;
bis[μ₂-3-(4-methoxyphenyl)-2-phenyl-2-propenoato]bis[3-(4-methoxyphenyl)-
2-phenyl-2-propenoato]di-μ₃oxo-tetrakis[dibutyltin(IV)]
;
_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
_cell_angle_alpha                92.490(11)
_cell_angle_beta                 96.820(11)
_cell_angle_gamma                118.531(8)
_cell_formula_units_Z            1
_cell_length_a                   12.971(2)
_cell_length_b                   13.429(3)
_cell_length_c                   15.088(3)
_cell_measurement_reflns_used    43035
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.7
_cell_volume                     2277.5(8)
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ'
_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  0.084
_diffrn_reflns_av_sigmaI/netI    0.091
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43035
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.7
_exptl_absorpt_coefficient_mu    1.15
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.92
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         11049
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.100
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.031P)²+2.28P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.082
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                7022
_reflns_number_total             11049
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh6275.cif
_cod_data_source_block           I
_cod_database_code               2204368
_cod_database_fobs_code          2204368
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Sn1 0.42616(2) 0.57298(2) 0.995031(17) 0.02952(9) Uani d . 1 . . Sn
Sn2 0.38616(2) 0.38833(2) 0.787339(17) 0.03005(9) Uani d . 1 . . Sn
O1 0.3346(3) 0.6089(2) 0.87460(19) 0.0422(7) Uani d . 1 D . O
O2 0.2497(3) 0.4483(2) 0.7802(2) 0.0520(9) Uani d . 1 D . O
O3 -0.2278(3) 0.6085(3) 0.4785(2) 0.0562(9) Uani d . 1 D . O
O4 0.5220(2) 0.3353(2) 0.80965(16) 0.0352(7) Uani d . 1 D . O
O5 0.4248(3) 0.2472(3) 0.67464(19) 0.0517(8) Uani d . 1 D . O
O6 0.8809(3) 0.0301(3) 0.50410(19) 0.0494(8) Uani d . 1 D . O
O7 0.4604(2) 0.4698(2) 0.91445(16) 0.0295(6) Uani d . 1 . . O
C1 0.2657(4) 0.5458(3) 0.8038(3) 0.0348(10) Uani d . 1 . . C
C2 0.2015(3) 0.5946(3) 0.7481(2) 0.0311(9) Uani d . 1 D . C
C3 0.1069(4) 0.5242(4) 0.6866(3) 0.0349(10) Uani d . 1 . . C
H3 0.0896 0.4468 0.6803 0.042 Uiso calc R 1 D . H
C4 0.2451(4) 0.7194(3) 0.7684(2) 0.0310(9) Uani d . 1 . . C
C5 0.3520(4) 0.7983(4) 0.7436(3) 0.0448(11) Uani d . 1 D . C
H5 0.3986 0.7723 0.7166 0.054 Uiso calc R 1 . . H
C6 0.3915(5) 0.9153(4) 0.7579(4) 0.0646(15) Uani d . 1 . . C
H6 0.4638 0.9687 0.7400 0.077 Uiso calc R 1 D . H
C7 0.3235(6) 0.9521(5) 0.7986(4) 0.0711(18) Uani d . 1 D . C
H7 0.3501 1.0315 0.8094 0.085 Uiso calc R 1 . . H
C8 0.2182(6) 0.8749(5) 0.8234(3) 0.0637(15) Uani d . 1 . . C
H8 0.1717 0.9008 0.8509 0.076 Uiso calc R 1 D . H
C9 0.1799(4) 0.7595(4) 0.8084(3) 0.0468(12) Uani d . 1 D . C
H9 0.1071 0.7067 0.8260 0.056 Uiso calc R 1 . . H
C10 0.0267(4) 0.5507(3) 0.6279(2) 0.0328(9) Uani d . 1 D . C
C11 0.0568(4) 0.6573(4) 0.6010(3) 0.0354(10) Uani d . 1 . . C
H11 0.1361 0.7174 0.6184 0.042 Uiso calc R 1 D . H
C12 -0.0237(4) 0.6796(4) 0.5501(3) 0.0395(10) Uani d . 1 D . C
H12 0.0005 0.7536 0.5324 0.047 Uiso calc R 1 . . H
C13 -0.1402(4) 0.5934(4) 0.5249(3) 0.0392(10) Uani d . 1 . . C
C14 -0.1723(4) 0.4837(4) 0.5466(3) 0.0432(11) Uani d . 1 D . C
H14 -0.2511 0.4234 0.5279 0.052 Uiso calc R 1 . . H
C15 -0.0889(4) 0.4631(4) 0.5954(2) 0.0375(10) Uani d . 1 . . C
H15 -0.1105 0.3873 0.6073 0.045 Uiso calc R 1 D . H
C16 -0.1961(5) 0.7223(5) 0.4599(3) 0.0629(15) Uani d . 1 . . C
H16A -0.1645 0.7733 0.5163 0.094 Uiso calc R 1 D . H
H16B -0.2666 0.7238 0.4301 0.094 Uiso calc R 1 . . H
H16C -0.1354 0.7476 0.4205 0.094 Uiso calc R 1 . . H
C17 0.5102(4) 0.2761(4) 0.7356(3) 0.0384(10) Uani d . 1 . . C
C18 0.6048(4) 0.2445(3) 0.7257(3) 0.0349(10) Uani d . 1 D . C
C19 0.5983(4) 0.1916(3) 0.6456(3) 0.0377(10) Uani d . 1 . . C
H19 0.5320 0.1788 0.6028 0.045 Uiso calc R 1 D . H
C20 0.7025(4) 0.2784(4) 0.8030(3) 0.0357(10) Uani d . 1 . . C
C21 0.8155(4) 0.3661(4) 0.8016(3) 0.0480(12) Uani d . 1 D . C
H21 0.8311 0.4085 0.7514 0.058 Uiso calc R 1 . . H
C22 0.9070(4) 0.3937(5) 0.8721(4) 0.0616(15) Uani d . 1 . . C
H22 0.9845 0.4538 0.8692 0.074 Uiso calc R 1 D . H
C23 0.8870(5) 0.3359(5) 0.9449(4) 0.0687(17) Uani d . 1 D . C
H23 0.9501 0.3549 0.9928 0.082 Uiso calc R 1 . . H
C24 0.7743(6) 0.2490(5) 0.9491(3) 0.0636(15) Uani d . 1 . . C
H24 0.7597 0.2087 1.0005 0.076 Uiso calc R 1 D . H
C25 0.6818(4) 0.2200(4) 0.8787(3) 0.0475(12) Uani d . 1 D . C
H25 0.6043 0.1603 0.8822 0.057 Uiso calc R 1 . . H
C26 0.6736(4) 0.1502(3) 0.6120(2) 0.0345(9) Uani d . 1 D . C
C27 0.6512(4) 0.1123(4) 0.5207(3) 0.0419(11) Uani d . 1 . . C
H27 0.5880 0.1147 0.4837 0.050 Uiso calc R 1 D . H
C28 0.7171(4) 0.0713(4) 0.4816(3) 0.0429(11) Uani d . 1 D . C
H28 0.6995 0.0467 0.4190 0.051 Uiso calc R 1 . . H
C29 0.8078(4) 0.0666(3) 0.5343(3) 0.0387(10) Uani d . 1 . . C
C30 0.8322(4) 0.1026(4) 0.6254(3) 0.0471(12) Uani d . 1 D . C
H30 0.8953 0.0994 0.6618 0.056 Uiso calc R 1 . . H
C31 0.7663(4) 0.1429(4) 0.6642(3) 0.0448(11) Uani d . 1 . . C
H31 0.7838 0.1660 0.7270 0.054 Uiso calc R 1 D . H
C32 0.8604(4) -0.0054(4) 0.4102(3) 0.0550(13) Uani d . 1 . . C
H32A 0.7808 -0.0714 0.3934 0.083 Uiso calc R 1 D . H
H32B 0.9199 -0.0265 0.3964 0.083 Uiso calc R 1 . . H
H32C 0.8665 0.0573 0.3762 0.083 Uiso calc R 1 . . H
C33 0.5493(4) 0.7497(3) 1.0027(3) 0.0479(12) Uani d . 1 . . C
H33A 0.5118 0.7926 1.0258 0.058 Uiso calc R 1 . . H
H33B 0.6191 0.7664 1.0479 0.058 Uiso calc R 1 . . H
C34 0.5924(5) 0.7946(5) 0.9206(4) 0.0762(17) Uani d . 1 . . C
H34A 0.5231 0.7696 0.8726 0.091 Uiso calc R 1 . . H
H34B 0.6405 0.7605 0.9019 0.091 Uiso calc R 1 . . H
C35 0.6663(7) 0.9227(5) 0.9276(5) 0.105(2) Uani d . 1 . . C
H35A 0.7344 0.9498 0.9770 0.126 Uiso calc R 1 . . H
H35B 0.6177 0.9584 0.9412 0.126 Uiso calc R 1 . . H
C36 0.7120(7) 0.9569(6) 0.8380(5) 0.110(2) Uani d . 1 . . C
H36A 0.7561 0.9178 0.8232 0.165 Uiso calc R 1 . . H
H36B 0.7645 1.0396 0.8435 0.165 Uiso calc R 1 . . H
H36C 0.6443 0.9350 0.7902 0.165 Uiso calc R 1 . . H
C37 0.2590(4) 0.4727(4) 1.0368(3) 0.0387(10) Uani d . 1 . . C
H37A 0.2269 0.5239 1.0521 0.046 Uiso calc R 1 . . H
H37B 0.2039 0.4178 0.9850 0.046 Uiso calc R 1 . . H
C38 0.2568(4) 0.4065(4) 1.1155(3) 0.0530(12) Uani d . 1 . . C
H38A 0.2903 0.3562 1.1012 0.064 Uiso calc R 1 . . H
H38B 0.3097 0.4612 1.1682 0.064 Uiso calc R 1 . . H
C39 0.1371(4) 0.3349(5) 1.1413(4) 0.0617(14) Uani d . 1 . . C
H39A 0.0853 0.2776 1.0897 0.074 Uiso calc R 1 . . H
H39B 0.1019 0.3844 1.1528 0.074 Uiso calc R 1 . . H
C40 0.1369(6) 0.2732(6) 1.2231(5) 0.101(2) Uani d . 1 . . C
H40A 0.1734 0.2253 1.2133 0.152 Uiso calc R 1 . . H
H40B 0.0548 0.2252 1.2330 0.152 Uiso calc R 1 . . H
H40C 0.1822 0.3292 1.2759 0.152 Uiso calc R 1 . . H
C41 0.2379(4) 0.2250(3) 0.7925(3) 0.0364(10) Uani d . 1 B . C
H41A 0.1885 0.1988 0.7322 0.044 Uiso calc R 1 . . H
H41B 0.2682 0.1711 0.8047 0.044 Uiso calc R 1 . . H
C42 0.1585(5) 0.2164(4) 0.8602(4) 0.0617(14) Uani d . 1 . . C
H42A 0.1212 0.2642 0.8453 0.074 Uiso calc R 1 A 1 H
H42B 0.2076 0.2472 0.9204 0.074 Uiso calc R 1 A 1 H
C43 0.0605(6) 0.0941(6) 0.8638(5) 0.102(2) Uani d D 1 B 1 C
H43A 0.0037 0.0663 0.8069 0.122 Uiso calc PR 0.784(18) C 1 H
H43B 0.0959 0.0433 0.8713 0.122 Uiso calc PR 0.784(18) C 1 H
C44 -0.0048(11) 0.0913(11) 0.9430(7) 0.164(6) Uiso d PD 0.784(18) B 1 C
H44A -0.0675 0.0130 0.9453 0.247 Uiso calc PR 0.784(18) C 1 H
H44B -0.0404 0.1410 0.9350 0.247 Uiso calc PR 0.784(18) C 1 H
H44C 0.0516 0.1181 0.9992 0.247 Uiso calc PR 0.784(18) C 1 H
C43' 0.0605(6) 0.0941(6) 0.8638(5) 0.102(2) Uani d PD 0.00 B 2 C
H43C 0.0897 0.0668 0.9159 0.122 Uiso calc PR 0.216(18) C 2 H
H43D -0.0077 0.1008 0.8802 0.122 Uiso calc PR 0.216(18) C 2 H
C44' 0.008(4) -0.004(3) 0.788(2) 0.164(6) Uiso d PD 0.22 B 2 C
H44D -0.0543 -0.0725 0.8080 0.247 Uiso calc PR 0.216(18) C 2 H
H44E 0.0709 -0.0195 0.7729 0.247 Uiso calc PR 0.216(18) C 2 H
H44F -0.0255 0.0167 0.7353 0.247 Uiso calc PR 0.216(18) C 2 H
C45 0.4759(6) 0.4857(5) 0.6836(4) 0.0379(16) Uiso d PD 0.682(7) D 1 C
H45A 0.5566 0.4940 0.6916 0.045 Uiso calc PR 0.682(7) D 1 H
H45B 0.4334 0.4392 0.6252 0.045 Uiso calc PR 0.682(7) D 1 H
C46 0.4892(7) 0.6025(5) 0.6765(4) 0.0572(19) Uiso d PD 0.682(7) D 1 C
H46A 0.5392 0.6541 0.7314 0.069 Uiso calc PR 0.682(7) D 1 H
H46B 0.4103 0.5980 0.6708 0.069 Uiso calc PR 0.682(7) D 1 H
C47 0.5475(8) 0.6501(6) 0.5934(5) 0.059(2) Uiso d PD 0.682(7) D 1 C
H47A 0.6224 0.6468 0.5964 0.070 Uiso calc PR 0.682(7) D 1 H
H47B 0.4937 0.6018 0.5384 0.070 Uiso calc PR 0.682(7) D 1 H
C48 0.5738(10) 0.7729(7) 0.5877(7) 0.102(3) Uiso d PD 0.682(7) D 1 C
H48A 0.6141 0.8015 0.5360 0.152 Uiso calc PR 0.682(7) D 1 H
H48B 0.6250 0.8205 0.6429 0.152 Uiso calc PR 0.682(7) D 1 H
H48C 0.4991 0.7756 0.5805 0.152 Uiso calc PR 0.682(7) D 1 H
C45' 0.4488(11) 0.5241(12) 0.7087(8) 0.0379(16) Uiso d PD 0.32 D 2 C
H45C 0.3795 0.5156 0.6669 0.045 Uiso calc PR 0.318(7) D 2 H
H45D 0.4782 0.5952 0.7494 0.045 Uiso calc PR 0.318(7) D 2 H
C46' 0.5465(12) 0.5423(11) 0.6525(10) 0.0572(19) Uiso d PD 0.32 D 2 C
H46C 0.5123 0.4847 0.5990 0.069 Uiso calc PR 0.318(7) D 2 H
H46D 0.6093 0.5325 0.6886 0.069 Uiso calc PR 0.318(7) D 2 H
C47' 0.6013(15) 0.6643(12) 0.6224(11) 0.059(2) Uiso d PD 0.32 D 2 C
H47C 0.6721 0.6787 0.5950 0.070 Uiso calc PR 0.318(7) D 2 H
H47D 0.6286 0.7204 0.6764 0.070 Uiso calc PR 0.318(7) D 2 H
C48' 0.5171(19) 0.686(2) 0.5551(14) 0.102(3) Uiso d PD 0.32 D 2 C
H48D 0.5603 0.7626 0.5372 0.152 Uiso calc PR 0.318(7) D 2 H
H48E 0.4501 0.6787 0.5833 0.152 Uiso calc PR 0.318(7) D 2 H
H48F 0.4875 0.6294 0.5019 0.152 Uiso calc PR 0.318(7) D 2 H
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O7 Sn1 C33 . . 114.70(16) y
O7 Sn1 C37 . . 108.72(14) y
C33 Sn1 C37 . . 136.00(18) y
O7 Sn1 O7 . 2_667 76.01(10) y
C33 Sn1 O7 . 2_667 96.21(14) y
C37 Sn1 O7 . 2_667 100.78(13) y
O7 Sn1 O1 . . 90.42(10) y
C33 Sn1 O1 . . 83.25(14) y
C37 Sn1 O1 . . 89.80(14) y
O7 Sn1 O1 2_667 . 164.87(10) y
C45' Sn2 O7 . . 102.2(4) ?
C45' Sn2 C41 . . 142.2(4) ?
O7 Sn2 C41 . . 109.89(13) y
C45' Sn2 C45 . . 22.9(3) ?
O7 Sn2 C45 . . 113.78(18) y
C41 Sn2 C45 . . 136.3(2) y
C45' Sn2 O4 . . 107.4(3) ?
O7 Sn2 O4 . . 82.66(9) y
C41 Sn2 O4 . . 96.32(13) y
C45 Sn2 O4 . . 88.76(18) y
C45' Sn2 O2 . . 75.4(3) ?
O7 Sn2 O2 . . 91.50(10) y
C41 Sn2 O2 . . 84.11(14) y
C45 Sn2 O2 . . 95.12(19) y
O4 Sn2 O2 . . 173.93(10) y
C45' Sn2 O5 . . 94.6(4) ?
O7 Sn2 O5 . . 134.28(9) ?
C41 Sn2 O5 . . 77.22(13) ?
C45 Sn2 O5 . . 72.33(17) ?
O4 Sn2 O5 . . 51.68(9) ?
O2 Sn2 O5 . . 134.06(10) ?
C1 O1 Sn1 . . 132.3(2) y
C1 O2 Sn2 . . 128.1(3) y
C13 O3 C16 . . 116.6(4) y
C17 O4 Sn2 . . 105.4(2) y
C17 O5 Sn2 . . 80.5(2) y
C29 O6 C32 . . 117.0(3) y
Sn1 O7 Sn2 . . 132.27(12) y
Sn1 O7 Sn1 . 2_667 103.99(10) y
Sn2 O7 Sn1 . 2_667 122.48(11) y
O2 C1 O1 . . 124.0(3) ?
O2 C1 C2 . . 120.1(4) ?
O1 C1 C2 . . 115.9(3) ?
C3 C2 C4 . . 124.5(3) ?
C3 C2 C1 . . 118.8(4) ?
C4 C2 C1 . . 116.6(3) ?
C2 C3 C10 . . 128.8(4) ?
C2 C3 H3 . . 115.6 ?
C10 C3 H3 . . 115.6 ?
C9 C4 C5 . . 118.4(4) ?
C9 C4 C2 . . 121.6(4) ?
C5 C4 C2 . . 120.0(4) ?
C4 C5 C6 . . 120.9(5) ?
C4 C5 H5 . . 119.6 ?
C6 C5 H5 . . 119.6 ?
C7 C6 C5 . . 119.0(5) ?
C7 C6 H6 . . 120.5 ?
C5 C6 H6 . . 120.5 ?
C8 C7 C6 . . 120.6(5) ?
C8 C7 H7 . . 119.7 ?
C6 C7 H7 . . 119.7 ?
C7 C8 C9 . . 119.8(5) ?
C7 C8 H8 . . 120.1 ?
C9 C8 H8 . . 120.1 ?
C4 C9 C8 . . 121.4(5) ?
C4 C9 H9 . . 119.3 ?
C8 C9 H9 . . 119.3 ?
C11 C10 C15 . . 116.4(4) ?
C11 C10 C3 . . 124.8(4) ?
C15 C10 C3 . . 118.8(4) ?
C12 C11 C10 . . 122.7(4) ?
C12 C11 H11 . . 118.7 ?
C10 C11 H11 . . 118.7 ?
C11 C12 C13 . . 119.6(4) ?
C11 C12 H12 . . 120.2 ?
C13 C12 H12 . . 120.2 ?
O3 C13 C12 . . 124.0(4) ?
O3 C13 C14 . . 116.7(4) ?
C12 C13 C14 . . 119.4(4) ?
C15 C14 C13 . . 119.7(4) ?
C15 C14 H14 . . 120.2 ?
C13 C14 H14 . . 120.2 ?
C14 C15 C10 . . 122.0(4) ?
C14 C15 H15 . . 119.0 ?
C10 C15 H15 . . 119.0 ?
O3 C16 H16A . . 109.5 ?
O3 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
O3 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
O5 C17 O4 . . 121.7(4) ?
O5 C17 C18 . . 121.1(4) ?
O4 C17 C18 . . 117.2(3) ?
C19 C18 C20 . . 124.5(4) ?
C19 C18 C17 . . 117.3(4) ?
C20 C18 C17 . . 118.2(3) ?
C18 C19 C26 . . 132.3(4) ?
C18 C19 H19 . . 113.9 ?
C26 C19 H19 . . 113.9 ?
C21 C20 C25 . . 117.9(4) ?
C21 C20 C18 . . 121.7(4) ?
C25 C20 C18 . . 120.4(4) ?
C20 C21 C22 . . 121.2(5) ?
C20 C21 H21 . . 119.4 ?
C22 C21 H21 . . 119.4 ?
C23 C22 C21 . . 120.6(5) ?
C23 C22 H22 . . 119.7 ?
C21 C22 H22 . . 119.7 ?
C22 C23 C24 . . 119.6(5) ?
C22 C23 H23 . . 120.2 ?
C24 C23 H23 . . 120.2 ?
C23 C24 C25 . . 120.4(5) ?
C23 C24 H24 . . 119.8 ?
C25 C24 H24 . . 119.8 ?
C24 C25 C20 . . 120.2(5) ?
C24 C25 H25 . . 119.9 ?
C20 C25 H25 . . 119.9 ?
C27 C26 C31 . . 116.4(4) ?
C27 C26 C19 . . 118.0(4) ?
C31 C26 C19 . . 125.6(4) ?
C28 C27 C26 . . 122.9(4) ?
C28 C27 H27 . . 118.6 ?
C26 C27 H27 . . 118.6 ?
C29 C28 C27 . . 119.2(4) ?
C29 C28 H28 . . 120.4 ?
C27 C28 H28 . . 120.4 ?
C28 C29 O6 . . 125.2(4) ?
C28 C29 C30 . . 119.6(4) ?
O6 C29 C30 . . 115.2(4) ?
C31 C30 C29 . . 121.1(4) ?
C31 C30 H30 . . 119.4 ?
C29 C30 H30 . . 119.4 ?
C30 C31 C26 . . 120.8(4) ?
C30 C31 H31 . . 119.6 ?
C26 C31 H31 . . 119.6 ?
O6 C32 H32A . . 109.5 ?
O6 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
O6 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C34 C33 Sn1 . . 117.7(3) ?
C34 C33 H33A . . 107.9 ?
Sn1 C33 H33A . . 107.9 ?
C34 C33 H33B . . 107.9 ?
Sn1 C33 H33B . . 107.9 ?
H33A C33 H33B . . 107.2 ?
C33 C34 C35 . . 115.0(5) ?
C33 C34 H34A . . 108.5 ?
C35 C34 H34A . . 108.5 ?
C33 C34 H34B . . 108.5 ?
C35 C34 H34B . . 108.5 ?
H34A C34 H34B . . 107.5 ?
C34 C35 C36 . . 109.2(6) ?
C34 C35 H35A . . 109.8 ?
C36 C35 H35A . . 109.8 ?
C34 C35 H35B . . 109.8 ?
C36 C35 H35B . . 109.8 ?
H35A C35 H35B . . 108.3 ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C38 C37 Sn1 . . 117.2(3) ?
C38 C37 H37A . . 108.0 ?
Sn1 C37 H37A . . 108.0 ?
C38 C37 H37B . . 108.0 ?
Sn1 C37 H37B . . 108.0 ?
H37A C37 H37B . . 107.2 ?
C39 C38 C37 . . 115.5(4) ?
C39 C38 H38A . . 108.4 ?
C37 C38 H38A . . 108.4 ?
C39 C38 H38B . . 108.4 ?
C37 C38 H38B . . 108.4 ?
H38A C38 H38B . . 107.5 ?
C38 C39 C40 . . 115.0(4) ?
C38 C39 H39A . . 108.5 ?
C40 C39 H39A . . 108.5 ?
C38 C39 H39B . . 108.5 ?
C40 C39 H39B . . 108.5 ?
H39A C39 H39B . . 107.5 ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C42 C41 Sn2 . . 117.3(3) ?
C42 C41 H41A . . 108.0 ?
Sn2 C41 H41A . . 108.0 ?
C42 C41 H41B . . 108.0 ?
Sn2 C41 H41B . . 108.0 ?
H41A C41 H41B . . 107.2 ?
C41 C42 C43 . . 113.2(4) ?
C41 C42 H42A . . 108.9 ?
C43 C42 H42A . . 108.9 ?
C41 C42 H42B . . 108.9 ?
C43 C42 H42B . . 108.9 ?
H42A C42 H42B . . 107.7 ?
C44 C43 C42 . . 109.5(7) ?
C44 C43 H43A . . 109.8 ?
C42 C43 H43A . . 109.8 ?
C44 C43 H43B . . 109.8 ?
C42 C43 H43B . . 109.8 ?
H43A C43 H43B . . 108.2 ?
C43 C44 H44A . . 109.5 ?
C43 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C43 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
H44D C44' H44E . . 109.5 ?
H44D C44' H44F . . 109.5 ?
H44E C44' H44F . . 109.5 ?
C46 C45 Sn2 . . 119.5(5) ?
C46 C45 H45A . . 107.4 ?
Sn2 C45 H45A . . 107.4 ?
C46 C45 H45B . . 107.4 ?
Sn2 C45 H45B . . 107.4 ?
H45A C45 H45B . . 107.0 ?
C45 C46 C47 . . 109.5(5) ?
C45 C46 H46A . . 109.8 ?
C47 C46 H46A . . 109.8 ?
C45 C46 H46B . . 109.8 ?
C47 C46 H46B . . 109.8 ?
H46A C46 H46B . . 108.2 ?
C48 C47 C46 . . 111.7(6) ?
C48 C47 H47A . . 109.3 ?
C46 C47 H47A . . 109.3 ?
C48 C47 H47B . . 109.3 ?
C46 C47 H47B . . 109.3 ?
H47A C47 H47B . . 107.9 ?
C47 C48 H48A . . 109.5 ?
C47 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C47 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C46' C45' Sn2 . . 120.3(9) ?
C46' C45' H45C . . 107.3 ?
Sn2 C45' H45C . . 107.3 ?
C46' C45' H45D . . 107.3 ?
Sn2 C45' H45D . . 107.3 ?
H45C C45' H45D . . 106.9 ?
C45' C46' C47' . . 110.0(12) ?
C45' C46' H46C . . 109.7 ?
C47' C46' H46C . . 109.7 ?
C45' C46' H46D . . 109.7 ?
C47' C46' H46D . . 109.7 ?
H46C C46' H46D . . 108.2 ?
C46' C47' C48' . . 115.1(17) ?
C46' C47' H47C . . 108.5 ?
C48' C47' H47C . . 108.5 ?
C46' C47' H47D . . 108.5 ?
C48' C47' H47D . . 108.5 ?
H47C C47' H47D . . 107.5 ?
C47' C48' H48D . . 109.5 ?
C47' C48' H48E . . 109.5 ?
H48D C48' H48E . . 109.5 ?
C47' C48' H48F . . 109.5 ?
H48D C48' H48F . . 109.5 ?
H48E C48' H48F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 O7 . 2.041(2) y
Sn1 C33 . 2.123(4) y
Sn1 C37 . 2.127(4) y
Sn1 O7 2_667 2.182(2) y
Sn1 O1 . 2.249(3) y
Sn2 C45' . 2.096(13) y
Sn2 O7 . 2.043(2) y
Sn2 C41 . 2.130(4) y
Sn2 C45 . 2.161(6) y
Sn2 O4 . 2.192(2) y
Sn2 O2 . 2.262(3) y
Sn2 O5 . 2.750(3) ?
O1 C1 . 1.277(5) y
O2 C1 . 1.252(5) y
O3 C13 . 1.365(5) y
O3 C16 . 1.431(6) y
O4 C17 . 1.292(5) y
O5 C17 . 1.241(5) y
O6 C29 . 1.369(5) y
O6 C32 . 1.427(5) y
O7 Sn1 2_667 2.182(2) ?
C1 C2 . 1.494(5) ?
C2 C3 . 1.343(5) ?
C2 C4 . 1.494(5) ?
C3 C10 . 1.468(5) ?
C3 H3 . 0.9500 ?
C4 C9 . 1.378(6) ?
C4 C5 . 1.392(6) ?
C5 C6 . 1.397(6) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.384(8) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.373(8) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.381(7) ?
C8 H8 . 0.9500 ?
C9 H9 . 0.9500 ?
C10 C11 . 1.386(5) ?
C10 C15 . 1.401(6) ?
C11 C12 . 1.377(5) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.387(6) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.393(6) ?
C14 C15 . 1.379(6) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 C18 . 1.498(6) ?
C18 C19 . 1.348(5) ?
C18 C20 . 1.491(5) ?
C19 C26 . 1.461(5) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.378(6) ?
C20 C25 . 1.392(6) ?
C21 C22 . 1.387(6) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.351(8) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.379(8) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.392(6) ?
C24 H24 . 0.9500 ?
C25 H25 . 0.9500 ?
C26 C27 . 1.394(5) ?
C26 C31 . 1.403(6) ?
C27 C28 . 1.387(6) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.369(6) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.384(6) ?
C30 C31 . 1.378(6) ?
C30 H30 . 0.9500 ?
C31 H31 . 0.9500 ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C33 C34 . 1.456(7) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C34 C35 . 1.508(8) ?
C34 H34A . 0.9900 ?
C34 H34B . 0.9900 ?
C35 C36 . 1.541(9) ?
C35 H35A . 0.9900 ?
C35 H35B . 0.9900 ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
C37 C38 . 1.509(6) ?
C37 H37A . 0.9900 ?
C37 H37B . 0.9900 ?
C38 C39 . 1.496(6) ?
C38 H38A . 0.9900 ?
C38 H38B . 0.9900 ?
C39 C40 . 1.516(7) ?
C39 H39A . 0.9900 ?
C39 H39B . 0.9900 ?
C40 H40A . 0.9800 ?
C40 H40B . 0.9800 ?
C40 H40C . 0.9800 ?
C41 C42 . 1.505(6) ?
C41 H41A . 0.9900 ?
C41 H41B . 0.9900 ?
C42 C43 . 1.531(8) ?
C42 H42A . 0.9900 ?
C42 H42B . 0.9900 ?
C43 C44 . 1.537(7) ?
C43 H43A . 0.9900 ?
C43 H43B . 0.9900 ?
C44 H44A . 0.9800 ?
C44 H44B . 0.9800 ?
C44 H44C . 0.9800 ?
C44' H44D . 0.9800 ?
C44' H44E . 0.9800 ?
C44' H44F . 0.9800 ?
C45 C46 . 1.505(6) ?
C45 H45A . 0.9900 ?
C45 H45B . 0.9900 ?
C46 C47 . 1.544(6) ?
C46 H46A . 0.9900 ?
C46 H46B . 0.9900 ?
C47 C48 . 1.524(7) ?
C47 H47A . 0.9900 ?
C47 H47B . 0.9900 ?
C48 H48A . 0.9800 ?
C48 H48B . 0.9800 ?
C48 H48C . 0.9800 ?
C45' C46' . 1.536(8) ?
C45' H45C . 0.9900 ?
C45' H45D . 0.9900 ?
C46' C47' . 1.558(8) ?
C46' H46C . 0.9900 ?
C46' H46D . 0.9900 ?
C47' C48' . 1.538(8) ?
C47' H47C . 0.9900 ?
C47' H47D . 0.9900 ?
C48' H48D . 0.9800 ?
C48' H48E . 0.9800 ?
C48' H48F . 0.9800 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O7 Sn1 O1 C1 . . 39.1(4)
C33 Sn1 O1 C1 . . 153.9(4)
C37 Sn1 O1 C1 . . -69.6(4)
O7 Sn1 O1 C1 2_667 . 65.1(6)
C45' Sn2 O2 C1 . . -57.6(5)
O7 Sn2 O2 C1 . . 44.7(4)
C41 Sn2 O2 C1 . . 154.5(4)
C45 Sn2 O2 C1 . . -69.4(4)
O5 Sn2 O2 C1 . . -139.7(3)
C45' Sn2 O4 C17 . . -77.4(5)
O7 Sn2 O4 C17 . . -177.9(3)
C41 Sn2 O4 C17 . . 72.7(3)
C45 Sn2 O4 C17 . . -63.8(3)
O5 Sn2 O4 C17 . . 4.5(2)
C45' Sn2 O5 C17 . . 104.0(4)
O7 Sn2 O5 C17 . . -8.0(3)
C41 Sn2 O5 C17 . . -113.4(3)
C45 Sn2 O5 C17 . . 98.3(3)
O4 Sn2 O5 C17 . . -4.6(2)
O2 Sn2 O5 C17 . . 178.0(3)
C33 Sn1 O7 Sn2 . . -102.5(2)
C37 Sn1 O7 Sn2 . . 70.2(2)
O7 Sn1 O7 Sn2 2_667 . 167.0(3)
O1 Sn1 O7 Sn2 . . -19.75(18)
C33 Sn1 O7 Sn1 . 2_667 90.46(16)
C37 Sn1 O7 Sn1 . 2_667 -96.84(15)
O7 Sn1 O7 Sn1 2_667 2_667 0.0
O1 Sn1 O7 Sn1 . 2_667 173.22(12)
C45' Sn2 O7 Sn1 . . 71.6(4)
C41 Sn2 O7 Sn1 . . -88.0(2)
C45 Sn2 O7 Sn1 . . 92.5(2)
O4 Sn2 O7 Sn1 . . 177.88(19)
O2 Sn2 O7 Sn1 . . -3.75(19)
O5 Sn2 O7 Sn1 . . -179.42(13)
C45' Sn2 O7 Sn1 . 2_667 -123.3(4)
C41 Sn2 O7 Sn1 . 2_667 77.00(18)
C45 Sn2 O7 Sn1 . 2_667 -102.5(2)
O4 Sn2 O7 Sn1 . 2_667 -17.09(14)
O2 Sn2 O7 Sn1 . 2_667 161.28(15)
O5 Sn2 O7 Sn1 . 2_667 -14.4(2)
Sn2 O2 C1 O1 . . -40.3(6)
Sn2 O2 C1 C2 . . 140.2(3)
Sn1 O1 C1 O2 . . -12.5(6)
Sn1 O1 C1 C2 . . 167.0(3)
O2 C1 C2 C3 . . 16.2(6)
O1 C1 C2 C3 . . -163.4(4)
O2 C1 C2 C4 . . -166.4(4)
O1 C1 C2 C4 . . 14.0(5)
C4 C2 C3 C10 . . -0.6(7)
C1 C2 C3 C10 . . 176.6(4)
C3 C2 C4 C9 . . 67.7(6)
C1 C2 C4 C9 . . -109.6(4)
C3 C2 C4 C5 . . -109.8(5)
C1 C2 C4 C5 . . 72.9(5)
C9 C4 C5 C6 . . -0.8(6)
C2 C4 C5 C6 . . 176.8(4)
C4 C5 C6 C7 . . 1.0(7)
C5 C6 C7 C8 . . -0.9(8)
C6 C7 C8 C9 . . 0.5(8)
C5 C4 C9 C8 . . 0.4(6)
C2 C4 C9 C8 . . -177.1(4)
C7 C8 C9 C4 . . -0.3(7)
C2 C3 C10 C11 . . 25.0(7)
C2 C3 C10 C15 . . -155.3(4)
C15 C10 C11 C12 . . 4.3(6)
C3 C10 C11 C12 . . -176.0(4)
C10 C11 C12 C13 . . 0.7(6)
C16 O3 C13 C12 . . -3.4(6)
C16 O3 C13 C14 . . 177.2(4)
C11 C12 C13 O3 . . 176.5(4)
C11 C12 C13 C14 . . -4.1(6)
O3 C13 C14 C15 . . -178.4(4)
C12 C13 C14 C15 . . 2.2(6)
C13 C14 C15 C10 . . 3.1(6)
C11 C10 C15 C14 . . -6.2(6)
C3 C10 C15 C14 . . 174.1(4)
Sn2 O5 C17 O4 . . 7.2(4)
Sn2 O5 C17 C18 . . -172.2(4)
Sn2 O4 C17 O5 . . -9.3(5)
Sn2 O4 C17 C18 . . 170.2(3)
O5 C17 C18 C19 . . 5.2(6)
O4 C17 C18 C19 . . -174.3(4)
O5 C17 C18 C20 . . -177.7(4)
O4 C17 C18 C20 . . 2.8(6)
C20 C18 C19 C26 . . 2.4(8)
C17 C18 C19 C26 . . 179.3(4)
C19 C18 C20 C21 . . 70.6(6)
C17 C18 C20 C21 . . -106.3(5)
C19 C18 C20 C25 . . -108.3(5)
C17 C18 C20 C25 . . 74.8(5)
C25 C20 C21 C22 . . 1.8(6)
C18 C20 C21 C22 . . -177.1(4)
C20 C21 C22 C23 . . -0.9(7)
C21 C22 C23 C24 . . -0.3(8)
C22 C23 C24 C25 . . 0.7(8)
C23 C24 C25 C20 . . 0.3(7)
C21 C20 C25 C24 . . -1.5(6)
C18 C20 C25 C24 . . 177.5(4)
C18 C19 C26 C27 . . -171.5(5)
C18 C19 C26 C31 . . 9.9(8)
C31 C26 C27 C28 . . -1.2(7)
C19 C26 C27 C28 . . 180.0(4)
C26 C27 C28 C29 . . 0.5(7)
C27 C28 C29 O6 . . -178.8(4)
C27 C28 C29 C30 . . 0.1(7)
C32 O6 C29 C28 . . 0.2(6)
C32 O6 C29 C30 . . -178.7(4)
C28 C29 C30 C31 . . 0.1(7)
O6 C29 C30 C31 . . 179.1(4)
C29 C30 C31 C26 . . -1.0(7)
C27 C26 C31 C30 . . 1.5(7)
C19 C26 C31 C30 . . -179.9(4)
O7 Sn1 C33 C34 . . 39.5(5)
C37 Sn1 C33 C34 . . -130.5(4)
O7 Sn1 C33 C34 2_667 . 117.0(4)
O1 Sn1 C33 C34 . . -47.8(4)
Sn1 C33 C34 C35 . . 172.1(5)
C33 C34 C35 C36 . . 176.4(6)
O7 Sn1 C37 C38 . . 82.1(3)
C33 Sn1 C37 C38 . . -107.5(4)
O7 Sn1 C37 C38 2_667 . 3.4(3)
O1 Sn1 C37 C38 . . 172.5(3)
Sn1 C37 C38 C39 . . -178.5(4)
C37 C38 C39 C40 . . -177.2(5)
C45' Sn2 C41 C42 . . -107.2(7)
O7 Sn2 C41 C42 . . 39.2(4)
C45 Sn2 C41 C42 . . -141.5(4)
O4 Sn2 C41 C42 . . 123.7(3)
O2 Sn2 C41 C42 . . -50.3(4)
O5 Sn2 C41 C42 . . 172.0(4)
Sn2 C41 C42 C43 . . -175.4(4)
C41 C42 C43 C44 . . 172.3(7)
C45' Sn2 C45 C46 . . 6.1(10)
O7 Sn2 C45 C46 . . -57.3(5)
C41 Sn2 C45 C46 . . 123.4(5)
O4 Sn2 C45 C46 . . -138.7(5)
O2 Sn2 C45 C46 . . 36.6(5)
O5 Sn2 C45 C46 . . 171.3(5)
Sn2 C45 C46 C47 . . -175.8(5)
C45 C46 C47 C48 . . -174.7(7)
O7 Sn2 C45' C46' . . 106.5(11)
C41 Sn2 C45' C46' . . -105.8(11)
C45 Sn2 C45' C46' . . -16.7(9)
O4 Sn2 C45' C46' . . 20.4(12)
O2 Sn2 C45' C46' . . -165.2(12)
O5 Sn2 C45' C46' . . -30.8(11)
Sn2 C45' C46' C47' . . -164.4(10)
C45' C46' C47' C48' . . -67.3(18)
