#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/38/2223830.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_2223830
loop_
_publ_author_name
'Li, Wenkuan'
'Yin, Handong'
'Wen, Liyuan'
'Wang, Daqi'
'Fan, Weidong'
_publ_section_title
Octabutylbis{(E)-2-[4-(2-hydroxybenzylideneamino)phenyl]acetato}di-μ₂-methoxo-di-μ₃-oxido-tetratin(IV)
_journal_coeditor_code           HG2567
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1268
_journal_paper_doi               10.1107/S1600536809038938
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sn4 (C4 H9)8 (C15 H12 N O3)2 (C H3 O)2 O2]'
_chemical_formula_moiety         'C64 H102 N2 O10 Sn4'
_chemical_formula_sum            'C64 H102 N2 O10 Sn4'
_chemical_formula_weight         1534.32
_chemical_name_systematic
;
Octabutylbis{(E)-2-[4-(2-hydroxybenzylideneamino)phenyl]acetato}di-
μ₂-methoxo-di-μ₃-oxido-tetratin(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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.921(2)
_cell_angle_beta                 104.271(2)
_cell_angle_gamma                91.9910(10)
_cell_formula_units_Z            1
_cell_length_a                   10.6059(14)
_cell_length_b                   12.2128(17)
_cell_length_c                   14.522(2)
_cell_measurement_reflns_used    3867
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.689
_cell_measurement_theta_min      2.151
_cell_volume                     1751.8(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9161
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.7687
_exptl_absorpt_correction_T_min  0.5925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.309
_refine_diff_density_min         -0.562
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0350
_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)+(0.0706P)²+2.6157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                4114
_reflns_number_total             6067
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2567.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2223830
_cod_database_fobs_code          2223830
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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
Sn Sn1 0.65357(4) 0.35975(4) 0.14820(3) 0.05024(16) Uani d . 1 . .
Sn Sn2 0.52091(4) 0.59836(4) 0.10841(3) 0.04935(16) Uani d . 1 . .
N N1 0.9801(6) 0.0426(5) -0.2942(4) 0.0634(15) Uani d . 1 . .
O O1 0.6229(5) 0.2161(4) 0.0182(3) 0.0638(13) Uani d . 1 B .
O O2 0.7256(6) 0.1199(5) 0.1181(4) 0.0823(16) Uani d . 1 B .
O O3 1.0365(6) 0.1364(5) -0.4230(5) 0.0909(18) Uani d . 1 . .
H H3 0.9947 0.1233 -0.3857 0.136 Uiso calc R 1 . .
O O4 0.5571(4) 0.4355(4) 0.0470(3) 0.0547(11) Uani d . 1 . .
O O5 0.6272(5) 0.5360(4) 0.2274(3) 0.0595(12) Uani d . 1 B .
C C1 0.6645(7) 0.1245(6) 0.0363(6) 0.0583(18) Uani d . 1 . .
C C2 0.6344(7) 0.0194(6) -0.0508(5) 0.0623(18) Uani d . 1 B .
H H2A 0.6435 -0.0478 -0.0268 0.075 Uiso calc R 1 . .
H H2B 0.5444 0.0154 -0.0888 0.075 Uiso calc R 1 . .
C C3 0.7237(7) 0.0198(6) -0.1167(5) 0.0560(17) Uani d . 1 . .
C C4 0.6932(8) 0.0674(7) -0.1940(6) 0.070(2) Uani d . 1 B .
H H4 0.6136 0.0975 -0.2079 0.084 Uiso calc R 1 . .
C C5 0.7779(8) 0.0717(7) -0.2520(6) 0.068(2) Uani d . 1 . .
H H5 0.7540 0.1037 -0.3045 0.082 Uiso calc R 1 B .
C C6 0.8976(7) 0.0290(6) -0.2330(5) 0.0591(18) Uani d . 1 B .
C C7 0.9282(8) -0.0209(7) -0.1563(6) 0.070(2) Uani d . 1 . .
H H7 1.0071 -0.0523 -0.1432 0.084 Uiso calc R 1 B .
C C8 0.8430(8) -0.0247(7) -0.0990(6) 0.067(2) Uani d . 1 B .
H H8 0.8661 -0.0579 -0.0471 0.081 Uiso calc R 1 . .
C C9 1.0880(8) 0.0011(6) -0.2867(5) 0.0654(19) Uani d . 1 . .
H H9 1.1127 -0.0415 -0.2418 0.079 Uiso calc R 1 . .
C C10 1.1754(7) 0.0177(6) -0.3466(5) 0.0634(19) Uani d . 1 . .
C C11 1.1448(8) 0.0835(7) -0.4122(6) 0.069(2) Uani d . 1 . .
C C12 1.2303(9) 0.0984(8) -0.4689(7) 0.084(2) Uani d . 1 . .
H H12 1.2097 0.1415 -0.5138 0.101 Uiso calc R 1 . .
C C13 1.3438(10) 0.0486(9) -0.4572(7) 0.092(3) Uani d . 1 . .
H H13 1.4007 0.0586 -0.4946 0.110 Uiso calc R 1 . .
C C14 1.3772(10) -0.0163(9) -0.3913(7) 0.097(3) Uani d . 1 . .
H H14 1.4558 -0.0489 -0.3842 0.117 Uiso calc R 1 . .
C C15 1.2924(9) -0.0321(8) -0.3362(7) 0.086(3) Uani d . 1 . .
H H15 1.3134 -0.0761 -0.2921 0.103 Uiso calc R 1 . .
C C16 0.8584(7) 0.3962(8) 0.1767(6) 0.077(2) Uani d . 1 A .
H H16A 0.8793 0.3752 0.1135 0.092 Uiso calc R 1 . .
H H16B 0.8781 0.4782 0.2025 0.092 Uiso calc R 1 . .
C C17 0.9505(10) 0.3444(10) 0.2443(9) 0.111(3) Uani d . 1 . .
H H17A 1.0393 0.3717 0.2486 0.133 Uiso calc PR 0.70(8) A 1
H H17B 0.9397 0.2624 0.2161 0.133 Uiso calc PR 0.70(8) A 1
H H17C 1.0235 0.4005 0.2841 0.133 Uiso d PR 0.30(8) A 2
H H17D 0.9854 0.2816 0.2056 0.133 Uiso d PR 0.30(8) A 2
C C18 0.932(5) 0.370(5) 0.347(4) 0.108(10) Uani d P 0.70(8) A 1
H H18A 0.8425 0.3452 0.3424 0.130 Uiso calc PR 0.70(8) A 1
H H18B 0.9462 0.4521 0.3760 0.130 Uiso calc PR 0.70(8) A 1
C C19 1.026(5) 0.312(4) 0.413(4) 0.136(11) Uani d P 0.70(8) A 1
H H19A 1.0285 0.2344 0.3777 0.203 Uiso calc PR 0.70(8) A 1
H H19B 0.9956 0.3129 0.4707 0.203 Uiso calc PR 0.70(8) A 1
H H19C 1.1120 0.3518 0.4337 0.203 Uiso calc PR 0.70(8) A 1
C C20 0.512(3) 0.289(3) 0.2016(19) 0.072(7) Uani d P 0.66(3) B 1
H H20A 0.4270 0.3017 0.1650 0.087 Uiso calc PR 0.66(3) B 1
H H20B 0.5168 0.2076 0.1863 0.087 Uiso calc PR 0.66(3) B 1
C C21 0.5211(16) 0.3327(13) 0.3105(12) 0.086(6) Uani d P 0.66(3) B 1
H H21A 0.5249 0.4151 0.3279 0.103 Uiso calc PR 0.66(3) B 1
H H21B 0.6021 0.3130 0.3477 0.103 Uiso calc PR 0.66(3) B 1
C C22 0.408(3) 0.286(3) 0.3417(19) 0.102(8) Uani d P 0.66(3) B 1
H H22A 0.3282 0.3156 0.3129 0.122 Uiso calc PR 0.66(3) B 1
H H22B 0.3954 0.2038 0.3163 0.122 Uiso calc PR 0.66(3) B 1
C C23 0.431(4) 0.318(3) 0.451(2) 0.145(11) Uani d P 0.66(3) B 1
H H23A 0.5072 0.2855 0.4799 0.217 Uiso calc PR 0.66(3) B 1
H H23B 0.3565 0.2892 0.4678 0.217 Uiso calc PR 0.66(3) B 1
H H23C 0.4444 0.3993 0.4769 0.217 Uiso calc PR 0.66(3) B 1
C C18' 0.914(11) 0.317(9) 0.329(8) 0.10(2) Uani d P 0.30(8) A 2
H H18C 0.9037 0.2354 0.3180 0.116 Uiso calc PR 0.30(8) A 2
H H18D 0.8304 0.3453 0.3337 0.116 Uiso calc PR 0.30(8) A 2
C C19' 1.018(10) 0.371(11) 0.427(8) 0.13(3) Uani d P 0.30(8) A 2
H H19D 0.9762 0.4141 0.4746 0.200 Uiso calc PR 0.30(8) A 2
H H19E 1.0811 0.4212 0.4163 0.200 Uiso calc PR 0.30(8) A 2
H H19F 1.0601 0.3124 0.4514 0.200 Uiso calc PR 0.30(8) A 2
C C20' 0.552(6) 0.286(7) 0.238(4) 0.075(13) Uani d P 0.34(3) B 2
H H20C 0.5450 0.2035 0.2138 0.090 Uiso calc PR 0.34(3) B 2
H H20D 0.6054 0.3074 0.3055 0.090 Uiso calc PR 0.34(3) B 2
C C21' 0.416(3) 0.322(3) 0.236(2) 0.096(12) Uani d P 0.34(3) B 2
H H21C 0.3623 0.2996 0.1688 0.115 Uiso calc PR 0.34(3) B 2
H H21D 0.4228 0.4046 0.2597 0.115 Uiso calc PR 0.34(3) B 2
C C22' 0.347(5) 0.272(6) 0.300(4) 0.103(14) Uani d P 0.34(3) B 2
H H22C 0.2535 0.2657 0.2723 0.123 Uiso calc PR 0.34(3) B 2
H H22D 0.3719 0.1954 0.2976 0.123 Uiso calc PR 0.34(3) B 2
C C23' 0.382(7) 0.343(7) 0.406(5) 0.14(2) Uani d P 0.34(3) B 2
H H23D 0.4725 0.3400 0.4368 0.217 Uiso calc PR 0.34(3) B 2
H H23E 0.3287 0.3134 0.4412 0.217 Uiso calc PR 0.34(3) B 2
H H23F 0.3662 0.4204 0.4088 0.217 Uiso calc PR 0.34(3) B 2
C C24 0.3385(7) 0.6054(7) 0.1451(6) 0.069(2) Uani d . 1 B .
H H24A 0.2905 0.6593 0.1155 0.083 Uiso calc R 1 . .
H H24B 0.2888 0.5311 0.1146 0.083 Uiso calc R 1 . .
C C25 0.3425(8) 0.6382(8) 0.2542(6) 0.077(2) Uani d . 1 . .
H H25A 0.3828 0.7159 0.2844 0.093 Uiso calc R 1 B .
H H25B 0.3965 0.5891 0.2862 0.093 Uiso calc R 1 . .
C C26 0.2068(9) 0.6289(9) 0.2717(8) 0.102(3) Uani d . 1 B .
H H26A 0.1530 0.6781 0.2396 0.122 Uiso calc R 1 . .
H H26B 0.1665 0.5513 0.2413 0.122 Uiso calc R 1 . .
C C27 0.2089(13) 0.6614(12) 0.3807(9) 0.144(5) Uani d . 1 . .
H H27A 0.2504 0.6060 0.4109 0.216 Uiso calc R 1 B .
H H27B 0.1209 0.6634 0.3868 0.216 Uiso calc R 1 . .
H H27C 0.2567 0.7351 0.4130 0.216 Uiso calc R 1 . .
C C28 0.6575(8) 0.7411(7) 0.1316(6) 0.078(2) Uani d . 1 B .
H H28A 0.6073 0.8061 0.1323 0.094 Uiso calc PR 0.66(3) C 1
H H28B 0.7134 0.7541 0.1980 0.094 Uiso calc PR 0.66(3) C 1
H H28C 0.6170 0.7986 0.1023 0.094 Uiso d PR 0.34(3) C 2
H H28D 0.6990 0.7753 0.2012 0.094 Uiso d PR 0.34(3) C 2
C C29 0.7475(19) 0.7479(17) 0.0664(13) 0.089(6) Uani d P 0.66(3) B 1
H H29A 0.6982 0.7264 -0.0025 0.106 Uiso calc PR 0.66(3) C 1
H H29B 0.7889 0.8250 0.0830 0.106 Uiso calc PR 0.66(3) C 1
C C30 0.849(2) 0.6678(15) 0.0837(13) 0.090(6) Uani d P 0.66(3) B 1
H H30A 0.8063 0.5910 0.0674 0.109 Uiso calc PR 0.66(3) C 1
H H30B 0.8967 0.6893 0.1529 0.109 Uiso calc PR 0.66(3) C 1
C C31 0.943(3) 0.670(3) 0.021(2) 0.109(8) Uani d P 0.66(3) B 1
H H31A 0.8973 0.6827 -0.0410 0.163 Uiso calc PR 0.66(3) C 1
H H31B 0.9799 0.5989 0.0082 0.163 Uiso calc PR 0.66(3) C 1
H H31C 1.0121 0.7308 0.0548 0.163 Uiso calc PR 0.66(3) C 1
C C29' 0.757(4) 0.682(3) 0.077(3) 0.082(10) Uani d P 0.34(3) B 2
H H29C 0.7933 0.6256 0.1093 0.098 Uiso calc PR 0.34(3) C 2
H H29D 0.7085 0.6412 0.0099 0.098 Uiso calc PR 0.34(3) C 2
C C30' 0.868(3) 0.758(3) 0.071(2) 0.085(12) Uani d P 0.34(3) B 2
H H30C 0.9201 0.7908 0.1390 0.102 Uiso calc PR 0.34(3) C 2
H H30D 0.8295 0.8203 0.0489 0.102 Uiso calc PR 0.34(3) C 2
C C31' 0.965(5) 0.718(4) 0.011(4) 0.096(13) Uani d P 0.34(3) B 2
H H31D 1.0305 0.6814 0.0469 0.143 Uiso calc PR 0.34(3) C 2
H H31E 1.0050 0.7821 -0.0016 0.143 Uiso calc PR 0.34(3) C 2
H H31F 0.9190 0.6647 -0.0507 0.143 Uiso calc PR 0.34(3) C 2
C C32 0.6961(9) 0.6034(8) 0.3245(6) 0.097(3) Uani d . 1 . .
H H32A 0.7842 0.6253 0.3252 0.145 Uiso calc R 1 B .
H H32B 0.6974 0.5596 0.3709 0.145 Uiso calc R 1 . .
H H32C 0.6530 0.6704 0.3425 0.145 Uiso calc R 1 . .
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'
N N 0.0061 0.0033 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Sn1 C20 . . 107.0(8) ?
O4 Sn1 C16 . . 110.7(3) ?
C20 Sn1 C16 . . 141.6(7) ?
O4 Sn1 O1 . . 81.82(17) ?
C20 Sn1 O1 . . 93.4(10) ?
C16 Sn1 O1 . . 98.6(3) ?
O4 Sn1 C20' . . 121.8(15) ?
C20 Sn1 C20' . . 15.7(15) ?
C16 Sn1 C20' . . 126.1(14) ?
O1 Sn1 C20' . . 100.2(19) ?
O4 Sn1 O5 . . 71.85(16) ?
C20 Sn1 O5 . . 91.6(11) ?
C16 Sn1 O5 . . 93.4(3) ?
O1 Sn1 O5 . . 153.52(18) ?
C20' Sn1 O5 . . 92(2) ?
O4 Sn2 O4 . 2_665 73.39(19) ?
O4 Sn2 C24 . . 113.0(3) ?
O4 Sn2 C24 2_665 . 96.7(2) ?
O4 Sn2 C28 . . 121.4(3) ?
O4 Sn2 C28 2_665 . 98.7(3) ?
C24 Sn2 C28 . . 125.6(3) ?
O4 Sn2 O5 . . 73.00(17) ?
O4 Sn2 O5 2_665 . 146.34(17) ?
C24 Sn2 O5 . . 98.0(3) ?
C28 Sn2 O5 . . 97.1(3) ?
C9 N1 C6 . . 121.4(7) ?
C1 O1 Sn1 . . 114.1(4) ?
C11 O3 H3 . . 109.5 ?
Sn1 O4 Sn2 . . 113.17(19) ?
Sn1 O4 Sn2 . 2_665 140.2(2) ?
Sn2 O4 Sn2 . 2_665 106.61(19) ?
C32 O5 Sn2 . . 126.5(5) ?
C32 O5 Sn1 . . 128.9(5) ?
Sn2 O5 Sn1 . . 101.95(17) ?
O2 C1 O1 . . 123.5(7) ?
O2 C1 C2 . . 120.5(7) ?
O1 C1 C2 . . 116.0(7) ?
C3 C2 C1 . . 111.9(6) ?
C3 C2 H2A . . 109.2 ?
C1 C2 H2A . . 109.2 ?
C3 C2 H2B . . 109.2 ?
C1 C2 H2B . . 109.2 ?
H2A C2 H2B . . 107.9 ?
C4 C3 C8 . . 117.3(6) ?
C4 C3 C2 . . 121.7(7) ?
C8 C3 C2 . . 120.9(7) ?
C3 C4 C5 . . 121.6(7) ?
C3 C4 H4 . . 119.2 ?
C5 C4 H4 . . 119.2 ?
C6 C5 C4 . . 120.9(7) ?
C6 C5 H5 . . 119.6 ?
C4 C5 H5 . . 119.6 ?
C7 C6 C5 . . 118.0(7) ?
C7 C6 N1 . . 125.7(7) ?
C5 C6 N1 . . 116.4(6) ?
C6 C7 C8 . . 120.6(7) ?
C6 C7 H7 . . 119.7 ?
C8 C7 H7 . . 119.7 ?
C7 C8 C3 . . 121.6(7) ?
C7 C8 H8 . . 119.2 ?
C3 C8 H8 . . 119.2 ?
N1 C9 C10 . . 121.9(7) ?
N1 C9 H9 . . 119.0 ?
C10 C9 H9 . . 119.0 ?
C11 C10 C15 . . 119.6(7) ?
C11 C10 C9 . . 121.2(7) ?
C15 C10 C9 . . 119.2(7) ?
O3 C11 C10 . . 122.4(7) ?
O3 C11 C12 . . 117.5(8) ?
C10 C11 C12 . . 120.1(8) ?
C13 C12 C11 . . 118.9(9) ?
C13 C12 H12 . . 120.6 ?
C11 C12 H12 . . 120.6 ?
C12 C13 C14 . . 122.0(9) ?
C12 C13 H13 . . 119.0 ?
C14 C13 H13 . . 119.0 ?
C15 C14 C13 . . 119.1(9) ?
C15 C14 H14 . . 120.4 ?
C13 C14 H14 . . 120.4 ?
C14 C15 C10 . . 120.2(9) ?
C14 C15 H15 . . 119.9 ?
C10 C15 H15 . . 119.9 ?
C17 C16 Sn1 . . 120.8(6) ?
C17 C16 H16A . . 107.1 ?
Sn1 C16 H16A . . 107.1 ?
C17 C16 H16B . . 107.1 ?
Sn1 C16 H16B . . 107.1 ?
H16A C16 H16B . . 106.8 ?
C16 C17 C18' . . 120(5) ?
C16 C17 C18 . . 114(2) ?
C18' C17 C18 . . 24(3) ?
C16 C17 H17A . . 108.8 ?
C18' C17 H17A . . 121.9 ?
C18 C17 H17A . . 108.8 ?
C16 C17 H17B . . 108.8 ?
C18' C17 H17B . . 84.6 ?
C18 C17 H17B . . 108.8 ?
H17A C17 H17B . . 107.7 ?
C16 C17 H17C . . 109.4 ?
C18' C17 H17C . . 95.7 ?
C18 C17 H17C . . 75.9 ?
H17A C17 H17C . . 36.6 ?
H17B C17 H17C . . 135.0 ?
C16 C17 H17D . . 109.4 ?
C18' C17 H17D . . 112.8 ?
C18 C17 H17D . . 132.5 ?
H17A C17 H17D . . 73.7 ?
H17B C17 H17D . . 36.0 ?
H17C C17 H17D . . 107.6 ?
C17 C18 C19 . . 112(4) ?
C17 C18 H17C . . 36.7 ?
C19 C18 H17C . . 100.4 ?
C17 C18 H18A . . 109.1 ?
C19 C18 H18A . . 109.1 ?
H17C C18 H18A . . 143.1 ?
C17 C18 H18B . . 109.1 ?
C19 C18 H18B . . 109.1 ?
H17C C18 H18B . . 81.9 ?
H18A C18 H18B . . 107.8 ?
C21 C20 Sn1 . . 118(2) ?
C21 C20 H20A . . 107.9 ?
Sn1 C20 H20A . . 107.9 ?
C21 C20 H20B . . 107.9 ?
Sn1 C20 H20B . . 107.9 ?
H20A C20 H20B . . 107.2 ?
C20 C21 C22 . . 114.6(19) ?
C20 C21 H21A . . 108.6 ?
C22 C21 H21A . . 108.6 ?
C20 C21 H21B . . 108.6 ?
C22 C21 H21B . . 108.6 ?
H21A C21 H21B . . 107.6 ?
C23 C22 C21 . . 112(2) ?
C23 C22 H22A . . 109.2 ?
C21 C22 H22A . . 109.2 ?
C23 C22 H22B . . 109.2 ?
C21 C22 H22B . . 109.2 ?
H22A C22 H22B . . 107.9 ?
C17 C18' C19' . . 112(8) ?
C17 C18' H18C . . 109.3 ?
C19' C18' H18C . . 109.3 ?
C17 C18' H18D . . 109.3 ?
C19' C18' H18D . . 109.3 ?
H18C C18' H18D . . 108.0 ?
C18' C19' H19D . . 109.5 ?
C18' C19' H19E . . 109.5 ?
H19D C19' H19E . . 109.5 ?
C18' C19' H19F . . 109.5 ?
H19D C19' H19F . . 109.5 ?
H19E C19' H19F . . 109.5 ?
C21' C20' Sn1 . . 115(4) ?
C21' C20' H20C . . 108.6 ?
Sn1 C20' H20C . . 108.6 ?
C21' C20' H20D . . 108.6 ?
Sn1 C20' H20D . . 108.6 ?
H20C C20' H20D . . 107.6 ?
C20' C21' C22' . . 114(4) ?
C20' C21' H21C . . 108.7 ?
C22' C21' H21C . . 108.7 ?
C20' C21' H21D . . 108.7 ?
C22' C21' H21D . . 108.7 ?
H21C C21' H21D . . 107.6 ?
C23' C22' C21' . . 112(5) ?
C23' C22' H22C . . 109.1 ?
C21' C22' H22C . . 109.1 ?
C23' C22' H22D . . 109.1 ?
C21' C22' H22D . . 109.1 ?
H22C C22' H22D . . 107.8 ?
C22' C23' H23D . . 109.5 ?
C22' C23' H23E . . 109.5 ?
H23D C23' H23E . . 109.5 ?
C22' C23' H23F . . 109.5 ?
H23D C23' H23F . . 109.5 ?
H23E C23' H23F . . 109.5 ?
C25 C24 Sn2 . . 117.3(5) ?
C25 C24 H24A . . 108.0 ?
Sn2 C24 H24A . . 108.0 ?
C25 C24 H24B . . 108.0 ?
Sn2 C24 H24B . . 108.0 ?
H24A C24 H24B . . 107.2 ?
C24 C25 C26 . . 112.7(8) ?
C24 C25 H25A . . 109.1 ?
C26 C25 H25A . . 109.1 ?
C24 C25 H25B . . 109.1 ?
C26 C25 H25B . . 109.1 ?
H25A C25 H25B . . 107.8 ?
C27 C26 C25 . . 113.5(9) ?
C27 C26 H26A . . 108.9 ?
C25 C26 H26A . . 108.9 ?
C27 C26 H26B . . 108.9 ?
C25 C26 H26B . . 108.9 ?
H26A C26 H26B . . 107.7 ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C29 C28 C29' . . 32.6(11) ?
C29 C28 Sn2 . . 124.4(9) ?
C29' C28 Sn2 . . 100.1(15) ?
C29 C28 H28A . . 106.2 ?
C29' C28 H28A . . 138.2 ?
Sn2 C28 H28A . . 106.2 ?
C29 C28 H28B . . 106.2 ?
C29' C28 H28B . . 96.4 ?
Sn2 C28 H28B . . 106.2 ?
H28A C28 H28B . . 106.4 ?
C29 C28 H28C . . 81.9 ?
C29' C28 H28C . . 112.1 ?
Sn2 C28 H28C . . 111.8 ?
H28A C28 H28C . . 27.4 ?
H28B C28 H28C . . 126.3 ?
C29 C28 H28D . . 112.8 ?
C29' C28 H28D . . 111.2 ?
Sn2 C28 H28D . . 112.0 ?
H28A C28 H28D . . 88.3 ?
H28B C28 H28D . . 18.1 ?
H28C C28 H28D . . 109.4 ?
C30 C29 C28 . . 107.6(16) ?
C30 C29 H29A . . 110.2 ?
C28 C29 H29A . . 110.2 ?
C30 C29 H29B . . 110.2 ?
C28 C29 H29B . . 110.2 ?
H29A C29 H29B . . 108.5 ?
C29 C30 C31 . . 110.5(18) ?
C29 C30 H30A . . 109.5 ?
C31 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
C31 C30 H30B . . 109.5 ?
H30A C30 H30B . . 108.1 ?
C30' C29' C28 . . 117(3) ?
C30' C29' H29C . . 108.1 ?
C28 C29' H29C . . 108.1 ?
C30' C29' H29D . . 108.1 ?
C28 C29' H29D . . 108.1 ?
H29C C29' H29D . . 107.3 ?
C29' C30' C31' . . 124(3) ?
C29' C30' H30C . . 106.3 ?
C31' C30' H30C . . 106.3 ?
C29' C30' H30D . . 106.3 ?
C31' C30' H30D . . 106.3 ?
H30C C30' H30D . . 106.4 ?
C30' C31' H31D . . 109.5 ?
C30' C31' H31E . . 109.5 ?
H31D C31' H31E . . 109.5 ?
C30' C31' H31F . . 109.5 ?
H31D C31' H31F . . 109.5 ?
H31E C31' H31F . . 109.5 ?
O5 C32 H32A . . 109.5 ?
O5 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
O5 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 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 O4 . 2.022(4) ?
Sn1 C20 . 2.10(4) ?
Sn1 C16 . 2.117(8) ?
Sn1 O1 . 2.169(4) ?
Sn1 C20' . 2.21(7) ?
Sn1 O5 . 2.227(4) ?
Sn2 O4 . 2.051(4) ?
Sn2 O4 2_665 2.127(4) ?
Sn2 C24 . 2.129(7) ?
Sn2 C28 . 2.129(8) ?
Sn2 O5 . 2.148(5) ?
N1 C9 . 1.260(9) ?
N1 C6 . 1.426(9) ?
O1 C1 . 1.281(8) ?
O2 C1 . 1.222(8) ?
O3 C11 . 1.333(9) ?
O3 H3 . 0.8200 ?
O4 Sn2 2_665 2.127(4) ?
O5 C32 . 1.432(8) ?
C1 C2 . 1.512(10) ?
C2 C3 . 1.505(9) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.368(10) ?
C3 C8 . 1.386(10) ?
C4 C5 . 1.382(10) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.380(10) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.379(10) ?
C7 C8 . 1.379(10) ?
C7 H7 . 0.9300 ?
C8 H8 . 0.9300 ?
C9 C10 . 1.460(10) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.385(11) ?
C10 C15 . 1.393(11) ?
C11 C12 . 1.403(11) ?
C12 C13 . 1.360(12) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.383(13) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.382(12) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 C17 . 1.485(12) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C18' . 1.49(11) ?
C17 C18 . 1.50(5) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C17 H17C . 0.9700 ?
C17 H17D . 0.9700 ?
C18 C19 . 1.54(7) ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C20 C21 . 1.51(3) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 C22 . 1.53(3) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 C23 . 1.49(4) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C18' C19' . 1.54(16) ?
C18' H18C . 0.9700 ?
C18' H18D . 0.9700 ?
C19' H19D . 0.9600 ?
C19' H19E . 0.9600 ?
C19' H19F . 0.9600 ?
C20' C21' . 1.52(8) ?
C20' H20C . 0.9700 ?
C20' H20D . 0.9700 ?
C21' C22' . 1.53(7) ?
C21' H21C . 0.9700 ?
C21' H21D . 0.9700 ?
C22' C23' . 1.51(7) ?
C22' H22C . 0.9700 ?
C22' H22D . 0.9700 ?
C23' H23D . 0.9600 ?
C23' H23E . 0.9600 ?
C23' H23F . 0.9600 ?
C24 C25 . 1.520(10) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 C26 . 1.527(11) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 C27 . 1.523(14) ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
C28 C29 . 1.514(19) ?
C28 C29' . 1.56(4) ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
C28 H28C . 0.9700 ?
C28 H28D . 0.9700 ?
C29 C30 . 1.50(3) ?
C29 H29A . 0.9700 ?
C29 H29B . 0.9700 ?
C30 C31 . 1.52(3) ?
C30 H30A . 0.9700 ?
C30 H30B . 0.9700 ?
C31 H31A . 0.9600 ?
C31 H31B . 0.9600 ?
C31 H31C . 0.9600 ?
C29' C30' . 1.51(6) ?
C29' H29C . 0.9700 ?
C29' H29D . 0.9700 ?
C30' C31' . 1.52(6) ?
C30' H30C . 0.9700 ?
C30' H30D . 0.9700 ?
C31' H31D . 0.9600 ?
C31' H31E . 0.9600 ?
C31' H31F . 0.9600 ?
C32 H32A . 0.9600 ?
C32 H32B . 0.9600 ?
C32 H32C . 0.9600 ?
