#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/00/2220015.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_2220015
loop_
_publ_author_name
'Thong, Pui Yee'
'Lo, Kong Mun'
'Ng, Seik Weng'
_publ_section_title
catena-Poly[[tribenzyltin(IV)]-μ-4-nitrocinnamato-κ²O:O']
_journal_coeditor_code           TK2314
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1390
_journal_paper_doi               10.1107/S1600536808032236
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Sn (C7 H7)3 (C9 H6 N O4)]'
_chemical_formula_moiety         'C30 H27 N O4 Sn'
_chemical_formula_sum            'C30 H27 N O4 Sn'
_chemical_formula_weight         584.22
_chemical_name_systematic
;
catena-Poly[[tribenzyltin(IV)]-μ-4-nitrocinnamato-κ²O:O']
;
_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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 112.1330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.4850(3)
_cell_length_b                   10.21340(10)
_cell_length_c                   25.9562(4)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.4
_cell_volume                     5275.99(13)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       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  0.032
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            48779
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.798
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         12115
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0362P)²+8.7819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.077
_refine_ls_wR_factor_ref         0.091
_reflns_number_gt                9043
_reflns_number_total             12115
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2314.cif
_cod_data_source_block           I
_cod_original_cell_volume        5276.00(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220015
_cod_database_fobs_code          2220015
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_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 0.740576(10) 0.624465(18) 0.773616(8) 0.01626(6) Uani d . 1 . .
Sn Sn2 0.240598(10) 0.527516(18) 0.774258(8) 0.01660(6) Uani d . 1 . .
O O1 0.72572(11) 0.46521(19) 0.82387(9) 0.0208(4) Uani d . 1 . .
O O2 0.74811(12) 0.3133(2) 0.77179(9) 0.0285(5) Uani d . 1 . .
O O3 0.5986(4) -0.1699(6) 1.0109(5) 0.0358(16) Uani d PDU 0.50 A 1
O O4 0.6223(5) -0.0096(19) 1.0718(4) 0.063(2) Uani d PDU 0.50 A 1
O O3' 0.6225(4) -0.1780(6) 1.0239(5) 0.0358(16) Uani d PDU 0.50 A 2
O O4' 0.5957(5) -0.0086(19) 1.0602(4) 0.063(2) Uani d PD 0.50 A 2
O O5 0.22693(12) 0.36739(19) 0.82563(9) 0.0239(5) Uani d . 1 . .
O O6 0.24714(11) 0.2147(2) 0.77260(9) 0.0273(5) Uani d . 1 . .
O O7 0.1482(10) -0.2711(10) 1.0365(13) 0.039(2) Uani d PDU 0.50 B 1
O O8 0.0768(8) -0.119(3) 1.0434(7) 0.047(3) Uani d PDU 0.50 B 1
O O7' 0.1347(10) -0.2814(10) 1.0294(13) 0.039(2) Uani d PD 0.50 B 2
O O8' 0.0890(8) -0.125(3) 1.0558(7) 0.047(3) Uani d PD 0.50 B 2
N N1 0.61765(12) -0.0592(3) 1.02706(11) 0.0367(7) Uani d D 1 . .
N N2 0.11891(13) -0.1650(3) 1.02647(10) 0.0353(7) Uani d D 1 . .
C C1 0.71495(17) 0.7671(3) 0.82323(13) 0.0229(6) Uani d . 1 . .
H H1A 0.7535 0.8275 0.8394 0.027 Uiso calc R 1 . .
H H1B 0.6765 0.8193 0.7984 0.027 Uiso calc R 1 . .
C C2 0.69693(10) 0.7136(2) 0.86959(7) 0.0190(6) Uani d G 1 . .
C C3 0.63172(9) 0.6732(2) 0.85994(8) 0.0312(8) Uani d G 1 . .
H H3 0.5977 0.6815 0.8239 0.037 Uiso calc R 1 . .
C C4 0.61630(11) 0.6204(2) 0.90307(12) 0.0484(12) Uani d G 1 . .
H H4 0.5717 0.5928 0.8965 0.058 Uiso calc R 1 . .
C C5 0.66609(15) 0.6082(2) 0.95584(10) 0.0544(14) Uani d G 1 . .
H H5 0.6555 0.5721 0.9853 0.065 Uiso calc R 1 . .
C C6 0.73130(13) 0.6487(3) 0.96549(7) 0.0502(12) Uani d G 1 . .
H H6 0.7653 0.6403 1.0016 0.060 Uiso calc R 1 . .
C C7 0.74672(8) 0.7014(2) 0.92237(8) 0.0320(8) Uani d G 1 . .
H H7 0.7913 0.7290 0.9290 0.038 Uiso calc R 1 . .
C C8 0.84579(15) 0.5814(3) 0.79622(13) 0.0225(6) Uani d . 1 . .
H H8A 0.8517 0.4871 0.7904 0.027 Uiso calc R 1 . .
H H8B 0.8637 0.6322 0.7724 0.027 Uiso calc R 1 . .
C C9 0.88404(10) 0.61648(18) 0.85682(6) 0.0203(6) Uani d G 1 . .
C C10 0.88920(10) 0.52659(14) 0.89844(8) 0.0227(6) Uani d G 1 . .
H H10 0.8693 0.4424 0.8890 0.027 Uiso calc R 1 . .
C C11 0.92346(10) 0.55980(18) 0.95392(7) 0.0257(7) Uani d G 1 . .
H H11 0.9270 0.4984 0.9824 0.031 Uiso calc R 1 . .
C C12 0.95257(10) 0.6829(2) 0.96778(6) 0.0278(7) Uani d G 1 . .
H H12 0.9760 0.7056 1.0057 0.033 Uiso calc R 1 . .
C C13 0.94741(10) 0.77282(15) 0.92616(8) 0.0266(7) Uani d G 1 . .
H H13 0.9673 0.8570 0.9356 0.032 Uiso calc R 1 . .
C C14 0.91314(10) 0.73960(16) 0.87068(7) 0.0219(6) Uani d G 1 . .
H H14 0.9096 0.8010 0.8422 0.026 Uiso calc R 1 . .
C C15 0.66090(15) 0.5625(3) 0.69825(13) 0.0215(6) Uani d . 1 . .
H H15A 0.6636 0.6116 0.6663 0.026 Uiso calc R 1 . .
H H15B 0.6660 0.4681 0.6920 0.026 Uiso calc R 1 . .
C C16 0.59325(9) 0.5861(2) 0.70202(9) 0.0234(7) Uani d G 1 . .
C C17 0.56721(10) 0.49508(17) 0.72834(9) 0.0270(7) Uani d G 1 . .
H H17 0.5912 0.4166 0.7428 0.032 Uiso calc R 1 . .
C C18 0.50613(11) 0.5189(2) 0.73352(10) 0.0362(9) Uani d G 1 . .
H H18 0.4883 0.4567 0.7515 0.043 Uiso calc R 1 . .
C C19 0.47109(9) 0.6337(3) 0.71236(11) 0.0442(10) Uani d G 1 . .
H H19 0.4293 0.6500 0.7159 0.053 Uiso calc R 1 . .
C C20 0.49713(11) 0.7247(2) 0.68604(11) 0.0467(10) Uani d G 1 . .
H H20 0.4732 0.8032 0.6716 0.056 Uiso calc R 1 . .
C C21 0.55821(11) 0.70092(19) 0.68086(10) 0.0352(8) Uani d G 1 . .
H H21 0.5760 0.7631 0.6629 0.042 Uiso calc R 1 . .
C C22 0.73041(15) 0.3466(3) 0.81149(12) 0.0193(6) Uani d . 1 . .
C C23 0.71423(15) 0.2458(3) 0.84523(12) 0.0200(6) Uani d . 1 . .
H H23 0.7156 0.1561 0.8361 0.024 Uiso calc R 1 . .
C C24 0.69782(15) 0.2774(3) 0.88809(13) 0.0222(6) Uani d . 1 . .
H H24 0.6986 0.3679 0.8967 0.027 Uiso calc R 1 . .
C C25 0.67857(11) 0.18658(16) 0.92365(8) 0.0217(6) Uani d G 1 . .
C C26 0.66231(12) 0.24047(13) 0.96615(9) 0.0273(7) Uani d G 1 A .
H H26 0.6651 0.3324 0.9721 0.033 Uiso calc R 1 . .
C C27 0.64194(12) 0.15980(18) 1.00000(8) 0.0300(8) Uani d G 1 . .
H H27 0.6308 0.1966 1.0290 0.036 Uiso calc R 1 A .
C C28 0.63784(12) 0.02523(17) 0.99136(8) 0.0260(7) Uani d GD 1 A .
C C29 0.65410(13) -0.02866(13) 0.94886(9) 0.0290(8) Uani d G 1 . .
H H29 0.6513 -0.1206 0.9430 0.035 Uiso calc R 1 A .
C C30 0.67447(12) 0.05201(17) 0.91501(8) 0.0279(7) Uani d G 1 A .
H H30 0.6856 0.0152 0.8860 0.034 Uiso calc R 1 . .
C C31 0.34371(15) 0.4752(3) 0.78971(13) 0.0234(7) Uani d . 1 . .
H H31A 0.3489 0.3789 0.7916 0.028 Uiso calc R 1 . .
H H31B 0.3567 0.5082 0.7593 0.028 Uiso calc R 1 . .
C C32 0.38785(10) 0.5362(2) 0.84441(7) 0.0257(7) Uani d G 1 . .
C C33 0.39227(11) 0.4797(2) 0.89438(9) 0.0348(8) Uani d G 1 . .
H H33 0.3704 0.3988 0.8943 0.042 Uiso calc R 1 . .
C C34 0.42867(12) 0.5415(3) 0.94443(7) 0.0456(11) Uani d G 1 . .
H H34 0.4317 0.5029 0.9786 0.055 Uiso calc R 1 . .
C C35 0.46065(12) 0.6599(3) 0.94449(8) 0.0482(11) Uani d G 1 . .
H H35 0.4855 0.7021 0.9787 0.058 Uiso calc R 1 . .
C C36 0.45623(11) 0.71638(19) 0.89452(11) 0.0425(10) Uani d G 1 . .
H H36 0.4781 0.7973 0.8946 0.051 Uiso calc R 1 . .
C C37 0.41983(11) 0.6546(2) 0.84447(8) 0.0327(8) Uani d G 1 . .
H H37 0.4168 0.6932 0.8103 0.039 Uiso calc R 1 . .
C C38 0.23174(16) 0.6679(3) 0.83283(13) 0.0207(6) Uani d . 1 . .
H H38A 0.2751 0.6712 0.8650 0.025 Uiso calc R 1 . .
H H38B 0.2242 0.7552 0.8150 0.025 Uiso calc R 1 . .
C C39 0.17661(9) 0.6429(2) 0.85455(8) 0.0206(6) Uani d G 1 . .
C C40 0.18741(8) 0.5606(2) 0.89975(8) 0.0258(7) Uani d G 1 . .
H H40 0.2299 0.5198 0.9176 0.031 Uiso calc R 1 . .
C C41 0.13605(11) 0.5380(2) 0.91892(8) 0.0325(8) Uani d G 1 . .
H H41 0.1434 0.4817 0.9498 0.039 Uiso calc R 1 . .
C C42 0.07389(9) 0.5977(2) 0.89288(9) 0.0349(8) Uani d G 1 . .
H H42 0.0388 0.5822 0.9060 0.042 Uiso calc R 1 . .
C C43 0.06308(8) 0.6800(2) 0.84768(9) 0.0376(9) Uani d G 1 . .
H H43 0.0206 0.7208 0.8299 0.045 Uiso calc R 1 . .
C C44 0.11444(10) 0.7026(2) 0.82851(8) 0.0293(7) Uani d G 1 . .
H H44 0.1071 0.7589 0.7976 0.035 Uiso calc R 1 . .
C C45 0.15670(16) 0.4719(3) 0.70112(14) 0.0245(7) Uani d . 1 . .
H H45A 0.1653 0.4998 0.6679 0.029 Uiso calc R 1 . .
H H45B 0.1527 0.3753 0.7000 0.029 Uiso calc R 1 . .
C C46 0.09086(9) 0.5305(2) 0.69842(10) 0.0258(7) Uani d G 1 . .
C C47 0.05407(12) 0.4697(2) 0.72566(10) 0.0370(9) Uani d G 1 . .
H H47 0.0697 0.3901 0.7452 0.044 Uiso calc R 1 . .
C C48 -0.00562(12) 0.5252(3) 0.72425(12) 0.0517(12) Uani d G 1 . .
H H48 -0.0308 0.4836 0.7429 0.062 Uiso calc R 1 . .
C C49 -0.02853(10) 0.6416(3) 0.69561(12) 0.0561(13) Uani d G 1 . .
H H49 -0.0693 0.6795 0.6946 0.067 Uiso calc R 1 . .
C C50 0.00826(13) 0.7024(2) 0.66837(11) 0.0506(12) Uani d G 1 . .
H H50 -0.0074 0.7820 0.6488 0.061 Uiso calc R 1 . .
C C51 0.06795(12) 0.6469(2) 0.66978(10) 0.0353(8) Uani d G 1 . .
H H51 0.0931 0.6885 0.6512 0.042 Uiso calc R 1 . .
C C52 0.23218(15) 0.2495(3) 0.81304(13) 0.0198(6) Uani d . 1 . .
C C53 0.21856(16) 0.1483(3) 0.84854(13) 0.0211(6) Uani d . 1 . .
H H53 0.2298 0.0597 0.8450 0.025 Uiso calc R 1 . .
C C54 0.19105(17) 0.1782(3) 0.88532(13) 0.0254(7) Uani d . 1 . .
H H54 0.1828 0.2683 0.8893 0.030 Uiso calc R 1 . .
C C55 0.17221(12) 0.08569(17) 0.92023(9) 0.0255(7) Uani d G 1 . .
C C56 0.13401(15) 0.13270(16) 0.94915(12) 0.0541(13) Uani d G 1 B .
H H56 0.1202 0.2217 0.9454 0.065 Uiso calc R 1 . .
C C57 0.11599(14) 0.0494(2) 0.98357(11) 0.0567(14) Uani d G 1 . .
H H57 0.0899 0.0816 1.0033 0.068 Uiso calc R 1 B .
C C58 0.13617(13) -0.08082(19) 0.98908(9) 0.0283(7) Uani d GD 1 B .
C C59 0.17438(12) -0.12784(15) 0.96017(9) 0.0288(7) Uani d G 1 . .
H H59 0.1882 -0.2169 0.9639 0.035 Uiso calc R 1 B .
C C60 0.19240(11) -0.04458(19) 0.92574(9) 0.0265(7) Uani d G 1 B .
H H60 0.2185 -0.0767 0.9060 0.032 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_3
_geom_angle
C1 Sn1 C15 . 116.64(12)
C1 Sn1 C8 . 117.02(13)
C15 Sn1 C8 . 125.49(12)
C1 Sn1 O1 . 91.07(9)
C15 Sn1 O1 . 94.51(10)
C8 Sn1 O1 . 93.42(10)
C1 Sn1 O2 2_656 80.82(10)
C15 Sn1 O2 2_656 89.00(10)
C8 Sn1 O2 2_656 90.47(10)
O1 Sn1 O2 2_656 171.89(8)
C45 Sn2 C38 . 122.28(12)
C45 Sn2 C31 . 123.99(12)
C38 Sn2 C31 . 112.99(12)
C45 Sn2 O5 . 94.59(11)
C38 Sn2 O5 . 89.97(9)
C31 Sn2 O5 . 93.75(10)
C45 Sn2 O6 2_556 88.74(10)
C38 Sn2 O6 2_556 83.09(10)
C31 Sn2 O6 2_556 89.43(10)
O5 Sn2 O6 2_556 173.04(8)
C22 O1 Sn1 . 121.17(19)
C22 O2 Sn1 2_646 139.0(2)
C52 O5 Sn2 . 120.44(19)
C52 O6 Sn2 2_546 141.3(2)
O3 N1 O4 . 126.9(12)
O3' N1 O4' . 121.7(12)
O3 N1 C28 . 118.3(7)
O3' N1 C28 . 119.6(7)
O4 N1 C28 . 114.8(10)
O4' N1 C28 . 118.7(11)
O7' N2 O8' . 118(3)
O7 N2 O8 . 130(2)
O7' N2 C58 . 118.8(18)
O7 N2 C58 . 115.1(18)
O8' N2 C58 . 122.7(16)
O8 N2 C58 . 114.7(15)
C2 C1 Sn1 . 115.87(18)
C2 C1 H1A . 108.3
Sn1 C1 H1A . 108.3
C2 C1 H1B . 108.3
Sn1 C1 H1B . 108.3
H1A C1 H1B . 107.4
C3 C2 C7 . 120.0
C3 C2 C1 . 120.75(19)
C7 C2 C1 . 119.23(19)
C2 C3 C4 . 120.0
C2 C3 H3 . 120.0
C4 C3 H3 . 120.0
C5 C4 C3 . 120.0
C5 C4 H4 . 120.0
C3 C4 H4 . 120.0
C4 C5 C6 . 120.0
C4 C5 H5 . 120.0
C6 C5 H5 . 120.0
C5 C6 C7 . 120.0
C5 C6 H6 . 120.0
C7 C6 H6 . 120.0
C6 C7 C2 . 120.0
C6 C7 H7 . 120.0
C2 C7 H7 . 120.0
C9 C8 Sn1 . 109.68(17)
C9 C8 H8A . 109.7
Sn1 C8 H8A . 109.7
C9 C8 H8B . 109.7
Sn1 C8 H8B . 109.7
H8A C8 H8B . 108.2
C10 C9 C14 . 120.0
C10 C9 C8 . 120.19(17)
C14 C9 C8 . 119.81(17)
C9 C10 C11 . 120.0
C9 C10 H10 . 120.0
C11 C10 H10 . 120.0
C12 C11 C10 . 120.0
C12 C11 H11 . 120.0
C10 C11 H11 . 120.0
C11 C12 C13 . 120.0
C11 C12 H12 . 120.0
C13 C12 H12 . 120.0
C14 C13 C12 . 120.0
C14 C13 H13 . 120.0
C12 C13 H13 . 120.0
C13 C14 C9 . 120.0
C13 C14 H14 . 120.0
C9 C14 H14 . 120.0
C16 C15 Sn1 . 110.42(18)
C16 C15 H15A . 109.6
Sn1 C15 H15A . 109.6
C16 C15 H15B . 109.6
Sn1 C15 H15B . 109.6
H15A C15 H15B . 108.1
C17 C16 C21 . 120.0
C17 C16 C15 . 119.98(18)
C21 C16 C15 . 119.98(18)
C18 C17 C16 . 120.0
C18 C17 H17 . 120.0
C16 C17 H17 . 120.0
C17 C18 C19 . 120.0
C17 C18 H18 . 120.0
C19 C18 H18 . 120.0
C20 C19 C18 . 120.0
C20 C19 H19 . 120.0
C18 C19 H19 . 120.0
C19 C20 C21 . 120.0
C19 C20 H20 . 120.0
C21 C20 H20 . 120.0
C20 C21 C16 . 120.0
C20 C21 H21 . 120.0
C16 C21 H21 . 120.0
O1 C22 O2 . 122.5(3)
O1 C22 C23 . 117.2(3)
O2 C22 C23 . 120.2(3)
C24 C23 C22 . 121.6(3)
C24 C23 H23 . 119.2
C22 C23 H23 . 119.2
C23 C24 C25 . 126.7(3)
C23 C24 H24 . 116.6
C25 C24 H24 . 116.6
C26 C25 C30 . 120.0
C26 C25 C24 . 117.50(17)
C30 C25 C24 . 122.48(17)
C25 C26 C27 . 120.0
C25 C26 H26 . 120.0
C27 C26 H26 . 120.0
C26 C27 C28 . 120.0
C26 C27 H27 . 120.0
C28 C27 H27 . 120.0
C29 C28 C27 . 120.0
C29 C28 N1 . 119.86(17)
C27 C28 N1 . 120.13(17)
C28 C29 C30 . 120.0
C28 C29 H29 . 120.0
C30 C29 H29 . 120.0
C29 C30 C25 . 120.0
C29 C30 H30 . 120.0
C25 C30 H30 . 120.0
C32 C31 Sn2 . 107.96(18)
C32 C31 H31A . 110.1
Sn2 C31 H31A . 110.1
C32 C31 H31B . 110.1
Sn2 C31 H31B . 110.1
H31A C31 H31B . 108.4
C33 C32 C37 . 120.0
C33 C32 C31 . 120.21(19)
C37 C32 C31 . 119.60(18)
C32 C33 C34 . 120.0
C32 C33 H33 . 120.0
C34 C33 H33 . 120.0
C33 C34 C35 . 120.0
C33 C34 H34 . 120.0
C35 C34 H34 . 120.0
C36 C35 C34 . 120.0
C36 C35 H35 . 120.0
C34 C35 H35 . 120.0
C35 C36 C37 . 120.0
C35 C36 H36 . 120.0
C37 C36 H36 . 120.0
C36 C37 C32 . 120.0
C36 C37 H37 . 120.0
C32 C37 H37 . 120.0
C39 C38 Sn2 . 116.21(18)
C39 C38 H38A . 108.2
Sn2 C38 H38A . 108.2
C39 C38 H38B . 108.2
Sn2 C38 H38B . 108.2
H38A C38 H38B . 107.4
C40 C39 C44 . 120.0
C40 C39 C38 . 120.74(17)
C44 C39 C38 . 119.26(17)
C39 C40 C41 . 120.0
C39 C40 H40 . 120.0
C41 C40 H40 . 120.0
C42 C41 C40 . 120.0
C42 C41 H41 . 120.0
C40 C41 H41 . 120.0
C41 C42 C43 . 120.0
C41 C42 H42 . 120.0
C43 C42 H42 . 120.0
C44 C43 C42 . 120.0
C44 C43 H43 . 120.0
C42 C43 H43 . 120.0
C43 C44 C39 . 120.0
C43 C44 H44 . 120.0
C39 C44 H44 . 120.0
C46 C45 Sn2 . 113.29(19)
C46 C45 H45A . 108.9
Sn2 C45 H45A . 108.9
C46 C45 H45B . 108.9
Sn2 C45 H45B . 108.9
H45A C45 H45B . 107.7
C47 C46 C51 . 120.0
C47 C46 C45 . 120.02(19)
C51 C46 C45 . 119.97(19)
C46 C47 C48 . 120.0
C46 C47 H47 . 120.0
C48 C47 H47 . 120.0
C47 C48 C49 . 120.0
C47 C48 H48 . 120.0
C49 C48 H48 . 120.0
C50 C49 C48 . 120.0
C50 C49 H49 . 120.0
C48 C49 H49 . 120.0
C49 C50 C51 . 120.0
C49 C50 H50 . 120.0
C51 C50 H50 . 120.0
C50 C51 C46 . 120.0
C50 C51 H51 . 120.0
C46 C51 H51 . 120.0
O6 C52 O5 . 124.0(3)
O6 C52 C53 . 119.5(3)
O5 C52 C53 . 116.4(3)
C54 C53 C52 . 121.9(3)
C54 C53 H53 . 119.0
C52 C53 H53 . 119.0
C53 C54 C55 . 126.4(3)
C53 C54 H54 . 116.8
C55 C54 H54 . 116.8
C56 C55 C60 . 120.0
C56 C55 C54 . 117.85(18)
C60 C55 C54 . 122.14(18)
C57 C56 C55 . 120.0
C57 C56 H56 . 120.0
C55 C56 H56 . 120.0
C56 C57 C58 . 120.0
C56 C57 H57 . 120.0
C58 C57 H57 . 120.0
C57 C58 C59 . 120.0
C57 C58 N2 . 119.3(2)
C59 C58 N2 . 120.7(2)
C60 C59 C58 . 120.0
C60 C59 H59 . 120.0
C58 C59 H59 . 120.0
C59 C60 C55 . 120.0
C59 C60 H60 . 120.0
C55 C60 H60 . 120.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Sn1 C1 . 2.149(3)
Sn1 C15 . 2.153(3)
Sn1 C8 . 2.156(3)
Sn1 O1 . 2.182(2)
Sn1 O2 2_656 2.320(2)
Sn2 C45 . 2.144(3)
Sn2 C38 . 2.149(3)
Sn2 C31 . 2.164(3)
Sn2 O5 . 2.199(2)
Sn2 O6 2_556 2.334(2)
O1 C22 . 1.267(3)
O2 C22 . 1.272(3)
O2 Sn1 2_646 2.320(2)
O3 N1 . 1.222(6)
O4 N1 . 1.235(7)
O3' N1 . 1.223(6)
O4' N1 . 1.238(7)
O5 C52 . 1.264(3)
O6 C52 . 1.259(3)
O6 Sn2 2_546 2.334(2)
O7 N2 . 1.231(7)
O8 N2 . 1.240(7)
O7' N2 . 1.230(7)
O8' N2 . 1.235(7)
N1 C28 . 1.447(3)
N2 C58 . 1.446(3)
C1 C2 . 1.499(3)
C1 H1A . 0.9900
C1 H1B . 0.9900
C2 C3 . 1.3900
C2 C7 . 1.3900
C3 C4 . 1.3900
C3 H3 . 0.9500
C4 C5 . 1.3900
C4 H4 . 0.9500
C5 C6 . 1.3900
C5 H5 . 0.9500
C6 C7 . 1.3900
C6 H6 . 0.9500
C7 H7 . 0.9500
C8 C9 . 1.518(3)
C8 H8A . 0.9900
C8 H8B . 0.9900
C9 C10 . 1.3900
C9 C14 . 1.3900
C10 C11 . 1.3900
C10 H10 . 0.9500
C11 C12 . 1.3900
C11 H11 . 0.9500
C12 C13 . 1.3900
C12 H12 . 0.9500
C13 C14 . 1.3900
C13 H13 . 0.9500
C14 H14 . 0.9500
C15 C16 . 1.512(3)
C15 H15A . 0.9900
C15 H15B . 0.9900
C16 C17 . 1.3900
C16 C21 . 1.3900
C17 C18 . 1.3900
C17 H17 . 0.9500
C18 C19 . 1.3900
C18 H18 . 0.9500
C19 C20 . 1.3900
C19 H19 . 0.9500
C20 C21 . 1.3900
C20 H20 . 0.9500
C21 H21 . 0.9500
C22 C23 . 1.476(4)
C23 C24 . 1.327(4)
C23 H23 . 0.9500
C24 C25 . 1.473(3)
C24 H24 . 0.9500
C25 C26 . 1.3900
C25 C30 . 1.3900
C26 C27 . 1.3900
C26 H26 . 0.9500
C27 C28 . 1.3900
C27 H27 . 0.9500
C28 C29 . 1.3900
C29 C30 . 1.3900
C29 H29 . 0.9500
C30 H30 . 0.9500
C31 C32 . 1.513(4)
C31 H31A . 0.9900
C31 H31B . 0.9900
C32 C33 . 1.3900
C32 C37 . 1.3900
C33 C34 . 1.3900
C33 H33 . 0.9500
C34 C35 . 1.3900
C34 H34 . 0.9500
C35 C36 . 1.3900
C35 H35 . 0.9500
C36 C37 . 1.3900
C36 H36 . 0.9500
C37 H37 . 0.9500
C38 C39 . 1.513(3)
C38 H38A . 0.9900
C38 H38B . 0.9900
C39 C40 . 1.3900
C39 C44 . 1.3900
C40 C41 . 1.3900
C40 H40 . 0.9500
C41 C42 . 1.3900
C41 H41 . 0.9500
C42 C43 . 1.3900
C42 H42 . 0.9500
C43 C44 . 1.3900
C43 H43 . 0.9500
C44 H44 . 0.9500
C45 C46 . 1.513(3)
C45 H45A . 0.9900
C45 H45B . 0.9900
C46 C47 . 1.3900
C46 C51 . 1.3900
C47 C48 . 1.3900
C47 H47 . 0.9500
C48 C49 . 1.3900
C48 H48 . 0.9500
C49 C50 . 1.3900
C49 H49 . 0.9500
C50 C51 . 1.3900
C50 H50 . 0.9500
C51 H51 . 0.9500
C52 C53 . 1.485(4)
C53 C54 . 1.334(4)
C53 H53 . 0.9500
C54 C55 . 1.468(3)
C54 H54 . 0.9500
C55 C56 . 1.3900
C55 C60 . 1.3900
C56 C57 . 1.3900
C56 H56 . 0.9500
C57 C58 . 1.3900
C57 H57 . 0.9500
C58 C59 . 1.3900
C59 C60 . 1.3900
C59 H59 . 0.9500
C60 H60 . 0.9500
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
C1 Sn1 O1 C22 . 175.8(2)
C15 Sn1 O1 C22 . 58.9(2)
C8 Sn1 O1 C22 . -67.1(2)
C45 Sn2 O5 C52 . 62.7(3)
C38 Sn2 O5 C52 . -174.9(3)
C31 Sn2 O5 C52 . -61.9(3)
C15 Sn1 C1 C2 . 94.9(2)
C8 Sn1 C1 C2 . -95.0(2)
O1 Sn1 C1 C2 . -0.6(2)
O2 Sn1 C1 C2 2_656 179.2(2)
Sn1 C1 C2 C3 . -85.2(2)
Sn1 C1 C2 C7 . 93.0(2)
C7 C2 C3 C4 . 0.0
C1 C2 C3 C4 . 178.2(2)
C2 C3 C4 C5 . 0.0
C3 C4 C5 C6 . 0.0
C4 C5 C6 C7 . 0.0
C5 C6 C7 C2 . 0.0
C3 C2 C7 C6 . 0.0
C1 C2 C7 C6 . -178.2(2)
C1 Sn1 C8 C9 . 22.8(2)
C15 Sn1 C8 C9 . -168.14(16)
O1 Sn1 C8 C9 . -70.14(18)
O2 Sn1 C8 C9 2_656 102.75(18)
Sn1 C8 C9 C10 . 86.16(19)
Sn1 C8 C9 C14 . -92.93(18)
C14 C9 C10 C11 . 0.0
C8 C9 C10 C11 . -179.1(2)
C9 C10 C11 C12 . 0.0
C10 C11 C12 C13 . 0.0
C11 C12 C13 C14 . 0.0
C12 C13 C14 C9 . 0.0
C10 C9 C14 C13 . 0.0
C8 C9 C14 C13 . 179.1(2)
C1 Sn1 C15 C16 . -22.7(2)
C8 Sn1 C15 C16 . 168.22(17)
O1 Sn1 C15 C16 . 70.77(19)
O2 Sn1 C15 C16 2_656 -101.91(19)
Sn1 C15 C16 C17 . -83.3(2)
Sn1 C15 C16 C21 . 94.47(19)
C21 C16 C17 C18 . 0.0
C15 C16 C17 C18 . 177.8(2)
C16 C17 C18 C19 . 0.0
C17 C18 C19 C20 . 0.0
C18 C19 C20 C21 . 0.0
C19 C20 C21 C16 . 0.0
C17 C16 C21 C20 . 0.0
C15 C16 C21 C20 . -177.8(2)
Sn1 O1 C22 O2 . 4.7(4)
Sn1 O1 C22 C23 . -175.23(19)
Sn1 O2 C22 O1 2_646 -175.1(2)
Sn1 O2 C22 C23 2_646 4.8(5)
O1 C22 C23 C24 . -2.4(4)
O2 C22 C23 C24 . 177.7(3)
C22 C23 C24 C25 . 177.8(3)
C23 C24 C25 C26 . -179.2(3)
C23 C24 C25 C30 . -1.0(4)
C30 C25 C26 C27 . 0.0
C24 C25 C26 C27 . 178.2(2)
C25 C26 C27 C28 . 0.0
C26 C27 C28 C29 . 0.0
C26 C27 C28 N1 . 179.1(2)
O3 N1 C28 C29 . -18.7(4)
O3' N1 C28 C29 . 8.5(4)
O4 N1 C28 C29 . 160.8(5)
O4' N1 C28 C29 . -171.4(4)
O3 N1 C28 C27 . 162.2(4)
O3' N1 C28 C27 . -170.6(4)
O4 N1 C28 C27 . -18.3(5)
O4' N1 C28 C27 . 9.5(4)
C27 C28 C29 C30 . 0.0
N1 C28 C29 C30 . -179.1(2)
C28 C29 C30 C25 . 0.0
C26 C25 C30 C29 . 0.0
C24 C25 C30 C29 . -178.1(2)
C45 Sn2 C31 C32 . 178.15(17)
C38 Sn2 C31 C32 . 7.8(2)
O5 Sn2 C31 C32 . -83.74(19)
O6 Sn2 C31 C32 2_556 90.06(18)
Sn2 C31 C32 C33 . 77.7(2)
Sn2 C31 C32 C37 . -97.25(18)
C37 C32 C33 C34 . 0.0
C31 C32 C33 C34 . -175.0(2)
C32 C33 C34 C35 . 0.0
C33 C34 C35 C36 . 0.0
C34 C35 C36 C37 . 0.0
C35 C36 C37 C32 . 0.0
C33 C32 C37 C36 . 0.0
C31 C32 C37 C36 . 175.0(2)
C45 Sn2 C38 C39 . 52.1(2)
C31 Sn2 C38 C39 . -137.34(19)
O5 Sn2 C38 C39 . -43.3(2)
O6 Sn2 C38 C39 2_556 136.2(2)
Sn2 C38 C39 C40 . 85.3(2)
Sn2 C38 C39 C44 . -94.2(2)
C44 C39 C40 C41 . 0.0
C38 C39 C40 C41 . -179.5(2)
C39 C40 C41 C42 . 0.0
C40 C41 C42 C43 . 0.0
C41 C42 C43 C44 . 0.0
C42 C43 C44 C39 . 0.0
C40 C39 C44 C43 . 0.0
C38 C39 C44 C43 . 179.5(2)
C38 Sn2 C45 C46 . -5.7(3)
C31 Sn2 C45 C46 . -175.18(18)
O5 Sn2 C45 C46 . 87.2(2)
O6 Sn2 C45 C46 2_556 -86.7(2)
Sn2 C45 C46 C47 . -84.2(2)
Sn2 C45 C46 C51 . 94.3(2)
C51 C46 C47 C48 . 0.0
C45 C46 C47 C48 . 178.5(2)
C46 C47 C48 C49 . 0.0
C47 C48 C49 C50 . 0.0
C48 C49 C50 C51 . 0.0
C49 C50 C51 C46 . 0.0
C47 C46 C51 C50 . 0.0
C45 C46 C51 C50 . -178.5(2)
Sn2 O6 C52 O5 2_546 -176.0(2)
Sn2 O6 C52 C53 2_546 3.1(5)
Sn2 O5 C52 O6 . 2.2(4)
Sn2 O5 C52 C53 . -176.9(2)
O6 C52 C53 C54 . -167.7(3)
O5 C52 C53 C54 . 11.4(5)
C52 C53 C54 C55 . 176.5(3)
C53 C54 C55 C56 . -169.4(3)
C53 C54 C55 C60 . 11.8(5)
C60 C55 C56 C57 . 0.0
C54 C55 C56 C57 . -178.8(2)
C55 C56 C57 C58 . 0.0
C56 C57 C58 C59 . 0.0
C56 C57 C58 N2 . 178.0(2)
O7' N2 C58 C57 . 177.1(10)
O7 N2 C58 C57 . -167.7(10)
O8' N2 C58 C57 . -3.0(10)
O8 N2 C58 C57 . 12.3(10)
O7' N2 C58 C59 . -4.9(10)
O7 N2 C58 C59 . 10.2(10)
O8' N2 C58 C59 . 175.0(10)
O8 N2 C58 C59 . -169.8(10)
C57 C58 C59 C60 . 0.0
N2 C58 C59 C60 . -177.9(2)
C58 C59 C60 C55 . 0.0
C56 C55 C60 C59 . 0.0
C54 C55 C60 C59 . 178.7(3)
