#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:21:01 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180035 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/29/7032971.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_7032971
loop_
_publ_author_name
'Zhao, Xuesong'
'Liu, Jie'
'Wang, Hui'
'Zou, Yan'
'Li, Shengli'
'Zhang, Shengyi'
'Zhou, Hongping'
'Wu, Jieying'
'Tian, Yupeng'
_publ_section_title
;
 Synthesis, crystal structures and two-photon absorption properties of
 triphenylamine cyanoacetic acid derivative and its organooxotin
 complexes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              701
_journal_page_last               709
_journal_paper_doi               10.1039/c4dt02251c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C120 H132 N8 O10 Sn4'
_chemical_formula_weight         2321.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                90.000(5)
_cell_angle_beta                 98.046(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   10.700(5)
_cell_length_b                   22.813(5)
_cell_length_c                   24.357(5)
_cell_measurement_temperature    298(2)
_cell_volume                     5887(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.784
_diffrn_measured_fraction_theta_max 0.784
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22074
_diffrn_reflns_theta_full        23.63
_diffrn_reflns_theta_max         23.63
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.8411
_exptl_absorpt_correction_T_min  0.7748
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         6947
_refine_ls_number_restraints     236
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0895P)²+26.3009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1940
_reflns_number_gt                4238
_reflns_number_total             6947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02251c2.cif
_cod_data_source_block           z
_cod_depositor_comments
'Adding full bibliography for 7032971--7032973.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7032971
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
C1 C -0.333(2) -0.0518(9) 0.9017(7) 0.127(7) Uani 1 1 d U
H1 H -0.3667 -0.0826 0.8792 0.153 Uiso 1 1 calc R
C2 C -0.213(2) -0.0417(8) 0.9079(8) 0.128(7) Uani 1 1 d .
H2 H -0.1620 -0.0645 0.8884 0.154 Uiso 1 1 calc R
C3 C -0.1580(17) 0.0023(7) 0.9427(7) 0.106(5) Uani 1 1 d .
H3 H -0.0711 0.0081 0.9471 0.127 Uiso 1 1 calc R
C4 C -0.2308(15) 0.0358(6) 0.9696(6) 0.076(4) Uani 1 1 d .
C5 C -0.3624(16) 0.0275(7) 0.9627(6) 0.099(5) Uani 1 1 d .
H5 H -0.4149 0.0512 0.9805 0.119 Uiso 1 1 calc R
C6 C -0.4103(18) -0.0183(9) 0.9276(8) 0.130(7) Uani 1 1 d U
H6 H -0.4966 -0.0256 0.9221 0.156 Uiso 1 1 calc R
C7 C -0.2211(12) 0.0884(6) 1.0578(5) 0.072(4) Uani 1 1 d .
C8 C -0.2781(15) 0.1402(7) 1.0706(6) 0.097(5) Uani 1 1 d .
H8 H -0.2893 0.1704 1.0448 0.117 Uiso 1 1 calc R
C9 C -0.3185(16) 0.1472(8) 1.1216(7) 0.112(6) Uani 1 1 d .
H9 H -0.3570 0.1818 1.1304 0.135 Uiso 1 1 calc R
C10 C -0.3008(17) 0.1023(10) 1.1589(7) 0.111(6) Uani 1 1 d .
H10 H -0.3284 0.1067 1.1932 0.133 Uiso 1 1 calc R
C11 C -0.2440(18) 0.0513(8) 1.1474(6) 0.110(6) Uani 1 1 d .
H11 H -0.2337 0.0213 1.1734 0.132 Uiso 1 1 calc R
C13 C -0.1105(14) 0.1384(6) 0.9304(5) 0.091(5) Uani 1 1 d .
H13 H -0.1624 0.1167 0.9041 0.109 Uiso 1 1 calc R
C14 C -0.0387(14) 0.1825(6) 0.9136(5) 0.085(5) Uani 1 1 d .
H14 H -0.0423 0.1898 0.8758 0.102 Uiso 1 1 calc R
C15 C 0.0393(12) 0.2167(5) 0.9508(5) 0.061(3) Uani 1 1 d .
C16 C 0.0461(12) 0.2032(5) 1.0063(5) 0.065(3) Uani 1 1 d .
H16 H 0.0988 0.2250 1.0323 0.078 Uiso 1 1 calc R
C17 C -0.1070(12) 0.1256(5) 0.9862(5) 0.069(4) Uani 1 1 d .
C18 C 0.1027(11) 0.2637(5) 0.9279(5) 0.061(3) Uani 1 1 d .
H18 H 0.0912 0.2648 0.8894 0.073 Uiso 1 1 calc R
C19 C 0.1756(11) 0.3062(5) 0.9522(5) 0.060(3) Uani 1 1 d .
C20 C 0.2144(14) 0.3118(6) 1.0109(6) 0.083(4) Uani 1 1 d .
C21 C 0.2271(10) 0.3502(5) 0.9185(5) 0.056(3) Uani 1 1 d .
C22 C 0.1900(13) 0.4914(7) 0.8541(5) 0.110(3) Uani 1 1 d DU
H22A H 0.1304 0.4792 0.8784 0.132 Uiso 1 1 calc R
H22B H 0.2006 0.5335 0.8575 0.132 Uiso 1 1 calc R
C23 C 0.1379(12) 0.4761(7) 0.7945(6) 0.127(3) Uani 1 1 d DU
H23A H 0.1941 0.4913 0.7699 0.153 Uiso 1 1 calc R
H23B H 0.1346 0.4338 0.7903 0.153 Uiso 1 1 calc R
C24 C 0.0089(13) 0.5010(6) 0.7784(7) 0.140(3) Uani 1 1 d DU
H24A H -0.0200 0.5170 0.8113 0.168 Uiso 1 1 calc R
H24B H 0.0146 0.5331 0.7528 0.168 Uiso 1 1 calc R
C26 C 0.4591(13) 0.6299(5) 0.9764(5) 0.079(3) Uani 1 1 d U
H26A H 0.4554 0.6386 1.0152 0.095 Uiso 1 1 calc R
H26B H 0.5001 0.6627 0.9610 0.095 Uiso 1 1 calc R
C27 C 0.3267(14) 0.6249(6) 0.9468(6) 0.088(3) Uani 1 1 d U
H27A H 0.2834 0.5934 0.9632 0.106 Uiso 1 1 calc R
H27B H 0.3293 0.6151 0.9082 0.106 Uiso 1 1 calc R
C28 C 0.2530(15) 0.6823(6) 0.9501(6) 0.100(3) Uani 1 1 d U
H28A H 0.2512 0.6923 0.9887 0.120 Uiso 1 1 calc R
H28B H 0.2959 0.7137 0.9334 0.120 Uiso 1 1 calc R
C29 C 0.1192(16) 0.6771(7) 0.9207(7) 0.124(4) Uani 1 1 d U
H29A H 0.1207 0.6679 0.8823 0.186 Uiso 1 1 calc R
H29B H 0.0758 0.7136 0.9235 0.186 Uiso 1 1 calc R
H29C H 0.0761 0.6466 0.9376 0.186 Uiso 1 1 calc R
C30 C 0.7563(12) 0.5233(6) 0.9682(5) 0.080(3) Uani 1 1 d U
H30A H 0.8057 0.5543 0.9545 0.096 Uiso 1 1 calc R
H30B H 0.7957 0.5130 1.0052 0.096 Uiso 1 1 calc R
C31 C 0.7568(13) 0.4712(6) 0.9315(6) 0.089(2) Uani 1 1 d U
H31A H 0.7276 0.4831 0.8936 0.106 Uiso 1 1 calc R
H31B H 0.6975 0.4426 0.9420 0.106 Uiso 1 1 calc R
C32 C 0.8856(13) 0.4422(6) 0.9335(6) 0.099(3) Uani 1 1 d U
H32A H 0.9183 0.4324 0.9715 0.119 Uiso 1 1 calc R
H32B H 0.9439 0.4693 0.9199 0.119 Uiso 1 1 calc R
C33 C 0.8765(16) 0.3861(7) 0.8980(7) 0.119(4) Uani 1 1 d U
H33A H 0.8250 0.3578 0.9134 0.178 Uiso 1 1 calc R
H33B H 0.9595 0.3702 0.8976 0.178 Uiso 1 1 calc R
H33C H 0.8394 0.3953 0.8608 0.178 Uiso 1 1 calc R
C38 C 0.5285(11) 0.5530(4) 0.8332(5) 0.048(3) Uani 1 1 d .
C39 C 0.6011(12) 0.5723(5) 0.7896(4) 0.061(3) Uani 1 1 d .
C40 C 0.5572(16) 0.5503(8) 0.7360(6) 0.109(6) Uani 1 1 d .
C41 C 0.7026(12) 0.6074(5) 0.8021(5) 0.070(4) Uani 1 1 d .
H41 H 0.7148 0.6208 0.8385 0.083 Uiso 1 1 calc R
C42 C 0.7951(12) 0.6280(6) 0.7693(5) 0.071(4) Uani 1 1 d .
C43 C 0.8881(13) 0.6640(6) 0.7946(5) 0.079(4) Uani 1 1 d .
H43 H 0.8817 0.6773 0.8302 0.095 Uiso 1 1 calc R
C44 C 0.9907(13) 0.6816(6) 0.7703(6) 0.078(4) Uani 1 1 d .
H44 H 1.0503 0.7069 0.7889 0.094 Uiso 1 1 calc R
C45 C 1.0039(13) 0.6615(6) 0.7187(6) 0.076(4) Uani 1 1 d .
C46 C 0.9111(15) 0.6264(7) 0.6907(5) 0.092(5) Uani 1 1 d .
H46 H 0.9185 0.6135 0.6551 0.110 Uiso 1 1 calc R
C47 C 0.8062(13) 0.6100(6) 0.7153(5) 0.087(5) Uani 1 1 d .
H47 H 0.7433 0.5871 0.6957 0.105 Uiso 1 1 calc R
C48 C 1.2198(14) 0.6937(5) 0.7245(5) 0.077(4) Uani 1 1 d D
C49 C 1.2793(15) 0.6653(7) 0.7721(6) 0.106(5) Uani 1 1 d D
H49 H 1.2432 0.6312 0.7837 0.127 Uiso 1 1 calc R
C50 C 1.3908(15) 0.6860(7) 0.8029(6) 0.110(6) Uani 1 1 d D
H50 H 1.4261 0.6660 0.8346 0.132 Uiso 1 1 calc R
C51 C 1.4496(14) 0.7366(7) 0.7866(6) 0.103(5) Uani 1 1 d D
H51 H 1.5236 0.7508 0.8069 0.123 Uiso 1 1 calc R
C52 C 1.3928(14) 0.7647(7) 0.7390(6) 0.095(5) Uani 1 1 d D
H52 H 1.4318 0.7973 0.7260 0.114 Uiso 1 1 calc R
C53 C 1.2783(14) 0.7450(5) 0.7099(6) 0.083(4) Uani 1 1 d D
H53 H 1.2399 0.7668 0.6800 0.100 Uiso 1 1 calc R
C54 C 1.1065(16) 0.6710(7) 0.6351(6) 0.088(5) Uani 1 1 d .
C55 C 1.0258(18) 0.7044(7) 0.6013(7) 0.107(6) Uani 1 1 d .
H55 H 0.9702 0.7294 0.6158 0.128 Uiso 1 1 calc R
C56 C 1.026(2) 0.7012(8) 0.5440(8) 0.120(6) Uani 1 1 d .
H56 H 0.9701 0.7239 0.5202 0.143 Uiso 1 1 calc R
C57 C -0.0235(12) 0.1582(5) 1.0241(5) 0.066(4) Uani 1 1 d .
H57 H -0.0153 0.1491 1.0617 0.080 Uiso 1 1 calc R
C58 C 1.109(3) 0.6647(11) 0.5232(9) 0.134(8) Uani 1 1 d .
H58 H 1.1089 0.6626 0.4850 0.161 Uiso 1 1 calc R
C59 C 1.191(2) 0.6315(10) 0.5570(10) 0.139(8) Uani 1 1 d .
H59 H 1.2461 0.6064 0.5425 0.166 Uiso 1 1 calc R
C60 C 1.1913(17) 0.6353(7) 0.6146(8) 0.116(6) Uani 1 1 d .
H60 H 1.2491 0.6137 0.6386 0.139 Uiso 1 1 calc R
C61 C -0.2022(14) 0.0444(6) 1.0972(6) 0.088(4) Uani 1 1 d .
H61 H -0.1608 0.0101 1.0896 0.105 Uiso 1 1 calc R
N1 N -0.1787(10) 0.0812(5) 1.0058(4) 0.074(3) Uani 1 1 d .
N2 N 0.2443(15) 0.3165(6) 1.0572(6) 0.132(6) Uani 1 1 d .
N3 N 1.1097(11) 0.6746(5) 0.6936(5) 0.088(4) Uani 1 1 d .
N4 N 0.5203(16) 0.5360(8) 0.6928(6) 0.157(7) Uani 1 1 d .
O1 O 0.4552(6) 0.4849(3) 0.9495(3) 0.0474(18) Uani 1 1 d .
O2 O 0.5605(8) 0.5766(4) 0.8809(3) 0.071(2) Uani 1 1 d .
O3 O 0.4528(9) 0.5123(4) 0.8252(3) 0.090(3) Uani 1 1 d .
O4 O 0.3014(8) 0.3912(3) 0.9412(3) 0.062(2) Uani 1 1 d .
O5 O 0.1962(8) 0.3516(3) 0.8665(3) 0.073(2) Uani 1 1 d .
Sn1 Sn 0.57070(7) 0.55440(3) 0.97186(3) 0.0498(3) Uani 1 1 d U
Sn2 Sn 0.36610(8) 0.44957(4) 0.87869(3) 0.0557(3) Uani 1 1 d DU
C25 C -0.0865(14) 0.4589(8) 0.7525(8) 0.159(5) Uani 1 1 d DU
H25A H -0.1139 0.4703 0.7148 0.238 Uiso 1 1 calc R
H25B H -0.1574 0.4587 0.7726 0.238 Uiso 1 1 calc R
H25C H -0.0502 0.4204 0.7532 0.238 Uiso 1 1 calc R
C34 C 0.4743(13) 0.3868(5) 0.8476(4) 0.097(3) Uani 1 1 d DU
H34A H 0.5617 0.3937 0.8629 0.117 Uiso 1 1 calc R
H34B H 0.4507 0.3490 0.8612 0.117 Uiso 1 1 calc R
C35 C 0.4672(13) 0.3827(6) 0.7858(4) 0.108(3) Uani 1 1 d DU
H35A H 0.3819 0.3719 0.7701 0.129 Uiso 1 1 calc R
H35B H 0.4845 0.4210 0.7713 0.129 Uiso 1 1 calc R
C36 C 0.5572(14) 0.3392(6) 0.7670(4) 0.118(3) Uani 1 1 d DU
H36A H 0.5328 0.3000 0.7768 0.141 Uiso 1 1 calc R
H36B H 0.6413 0.3467 0.7863 0.141 Uiso 1 1 calc R
C37 C 0.5604(17) 0.3419(8) 0.7056(5) 0.138(4) Uani 1 1 d DU
H37A H 0.4757 0.3412 0.6864 0.208 Uiso 1 1 calc R
H37B H 0.6061 0.3088 0.6944 0.208 Uiso 1 1 calc R
H37C H 0.6013 0.3774 0.6967 0.208 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
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 C6 120.5(19) . .
C2 C1 H1 119.7 . .
C6 C1 H1 119.7 . .
C1 C2 C3 122.0(19) . .
C1 C2 H2 119.0 . .
C3 C2 H2 119.0 . .
C4 C3 C2 119.3(17) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 120.6(15) . .
C3 C4 N1 121.2(14) . .
C5 C4 N1 118.2(14) . .
C6 C5 C4 116.6(16) . .
C6 C5 H5 121.7 . .
C4 C5 H5 121.7 . .
C1 C6 C5 121.0(18) . .
C1 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C61 C7 C8 119.1(12) . .
C61 C7 N1 120.3(13) . .
C8 C7 N1 120.5(13) . .
C9 C8 C7 120.4(14) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C10 C9 C8 118.6(16) . .
C10 C9 H9 120.7 . .
C8 C9 H9 120.7 . .
C11 C10 C9 122.0(15) . .
C11 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
C10 C11 C61 119.6(15) . .
C10 C11 H11 120.2 . .
C61 C11 H11 120.2 . .
C14 C13 C17 120.8(12) . .
C14 C13 H13 119.6 . .
C17 C13 H13 119.6 . .
C13 C14 C15 122.2(11) . .
C13 C14 H14 118.9 . .
C15 C14 H14 118.9 . .
C16 C15 C14 117.4(11) . .
C16 C15 C18 126.1(11) . .
C14 C15 C18 116.4(11) . .
C57 C16 C15 121.3(11) . .
C57 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C13 C17 N1 123.2(12) . .
C13 C17 C57 117.4(11) . .
N1 C17 C57 119.3(11) . .
C19 C18 C15 131.0(11) . .
C19 C18 H18 114.5 . .
C15 C18 H18 114.5 . .
C18 C19 C20 125.2(10) . .
C18 C19 C21 119.8(11) . .
C20 C19 C21 115.0(11) . .
N2 C20 C19 179(2) . .
O5 C21 O4 117.9(11) . .
O5 C21 C19 121.1(11) . .
O4 C21 C19 120.9(11) . .
C23 C22 Sn2 111.0(9) . .
C23 C22 H22A 109.4 . .
Sn2 C22 H22A 109.4 . .
C23 C22 H22B 109.4 . .
Sn2 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
C24 C23 C22 111.4(9) . .
C24 C23 H23A 109.3 . .
C22 C23 H23A 109.3 . .
C24 C23 H23B 109.3 . .
C22 C23 H23B 109.3 . .
H23A C23 H23B 108.0 . .
C25 C24 C23 115.0(10) . .
C25 C24 H24A 108.5 . .
C23 C24 H24A 108.5 . .
C25 C24 H24B 108.5 . .
C23 C24 H24B 108.5 . .
H24A C24 H24B 107.5 . .
C27 C26 Sn1 114.5(9) . .
C27 C26 H26A 108.6 . .
Sn1 C26 H26A 108.6 . .
C27 C26 H26B 108.6 . .
Sn1 C26 H26B 108.6 . .
H26A C26 H26B 107.6 . .
C26 C27 C28 111.5(11) . .
C26 C27 H27A 109.3 . .
C28 C27 H27A 109.3 . .
C26 C27 H27B 109.3 . .
C28 C27 H27B 109.3 . .
H27A C27 H27B 108.0 . .
C29 C28 C27 111.6(13) . .
C29 C28 H28A 109.3 . .
C27 C28 H28A 109.3 . .
C29 C28 H28B 109.3 . .
C27 C28 H28B 109.3 . .
H28A C28 H28B 108.0 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 Sn1 112.0(9) . .
C31 C30 H30A 109.2 . .
Sn1 C30 H30A 109.2 . .
C31 C30 H30B 109.2 . .
Sn1 C30 H30B 109.2 . .
H30A C30 H30B 107.9 . .
C30 C31 C32 114.1(12) . .
C30 C31 H31A 108.7 . .
C32 C31 H31A 108.7 . .
C30 C31 H31B 108.7 . .
C32 C31 H31B 108.7 . .
H31A C31 H31B 107.6 . .
C31 C32 C33 111.0(13) . .
C31 C32 H32A 109.4 . .
C33 C32 H32A 109.4 . .
C31 C32 H32B 109.4 . .
C33 C32 H32B 109.4 . .
H32A C32 H32B 108.0 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O3 C38 O2 123.2(9) . .
O3 C38 C39 120.9(11) . .
O2 C38 C39 115.4(10) . .
C41 C39 C40 124.8(10) . .
C41 C39 C38 120.3(11) . .
C40 C39 C38 114.9(11) . .
N4 C40 C39 176(2) . .
C39 C41 C42 131.7(12) . .
C39 C41 H41 114.2 . .
C42 C41 H41 114.2 . .
C43 C42 C47 116.6(11) . .
C43 C42 C41 117.4(11) . .
C47 C42 C41 125.7(13) . .
C42 C43 C44 123.7(12) . .
C42 C43 H43 118.2 . .
C44 C43 H43 118.2 . .
C45 C44 C43 119.3(13) . .
C45 C44 H44 120.3 . .
C43 C44 H44 120.3 . .
C44 C45 C46 119.4(12) . .
C44 C45 N3 121.9(14) . .
C46 C45 N3 118.8(13) . .
C45 C46 C47 120.7(12) . .
C45 C46 H46 119.7 . .
C47 C46 H46 119.7 . .
C46 C47 C42 120.3(13) . .
C46 C47 H47 119.9 . .
C42 C47 H47 119.9 . .
N3 C48 C53 120.4(12) . .
N3 C48 C49 124.1(12) . .
C53 C48 C49 115.5(14) . .
C50 C49 C48 122.8(14) . .
C50 C49 H49 118.6 . .
C48 C49 H49 118.6 . .
C51 C50 C49 120.7(14) . .
C51 C50 H50 119.7 . .
C49 C50 H50 119.7 . .
C52 C51 C50 117.2(14) . .
C52 C51 H51 121.4 . .
C50 C51 H51 121.4 . .
C51 C52 C53 121.5(14) . .
C51 C52 H52 119.2 . .
C53 C52 H52 119.2 . .
C48 C53 C52 122.2(14) . .
C48 C53 H53 118.9 . .
C52 C53 H53 118.9 . .
C55 C54 C60 121.1(16) . .
C55 C54 N3 120.3(15) . .
C60 C54 N3 118.5(17) . .
C54 C55 C56 119.5(18) . .
C54 C55 H55 120.3 . .
C56 C55 H55 120.3 . .
C58 C56 C55 120(2) . .
C58 C56 H56 120.2 . .
C55 C56 H56 120.2 . .
C16 C57 C17 120.8(11) . .
C16 C57 H57 119.6 . .
C17 C57 H57 119.6 . .
C59 C58 C56 121(2) . .
C59 C58 H58 119.5 . .
C56 C58 H58 119.5 . .
C58 C59 C60 119(2) . .
C58 C59 H59 120.4 . .
C60 C59 H59 120.4 . .
C54 C60 C59 119.4(19) . .
C54 C60 H60 120.3 . .
C59 C60 H60 120.3 . .
C11 C61 C7 120.2(15) . .
C11 C61 H61 119.9 . .
C7 C61 H61 119.9 . .
C17 N1 C7 118.9(11) . .
C17 N1 C4 120.3(10) . .
C7 N1 C4 119.5(10) . .
C48 N3 C45 121.0(12) . .
C48 N3 C54 117.7(11) . .
C45 N3 C54 121.3(13) . .
Sn2 O1 Sn1 137.3(3) . .
Sn2 O1 Sn1 119.1(3) . 3_667
Sn1 O1 Sn1 103.5(3) . 3_667
C38 O2 Sn1 139.8(7) . .
C38 O3 Sn2 135.4(7) . .
C21 O4 Sn2 111.9(7) . .
O1 Sn1 C26 108.9(4) . .
O1 Sn1 C30 105.4(4) . .
C26 Sn1 C30 144.7(5) . .
O1 Sn1 O1 76.5(3) . 3_667
C26 Sn1 O1 98.5(4) . 3_667
C30 Sn1 O1 97.8(4) . 3_667
O1 Sn1 O2 88.2(3) . .
C26 Sn1 O2 85.4(4) . .
C30 Sn1 O2 87.2(4) . .
O1 Sn1 O2 164.6(3) 3_667 .
O1 Sn2 C34 111.8(4) . .
O1 Sn2 C22 110.9(4) . .
C34 Sn2 C22 137.2(5) . .
O1 Sn2 O4 78.9(3) . .
C34 Sn2 O4 94.7(4) . .
C22 Sn2 O4 96.5(5) . .
O1 Sn2 O3 93.3(3) . .
C34 Sn2 O3 86.0(5) . .
C22 Sn2 O3 88.4(5) . .
O4 Sn2 O3 171.9(3) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C35 C34 Sn2 117.5(7) . .
C35 C34 H34A 107.9 . .
Sn2 C34 H34A 107.9 . .
C35 C34 H34B 107.9 . .
Sn2 C34 H34B 107.9 . .
H34A C34 H34B 107.2 . .
C36 C35 C34 113.8(7) . .
C36 C35 H35A 108.8 . .
C34 C35 H35A 108.8 . .
C36 C35 H35B 108.8 . .
C34 C35 H35B 108.8 . .
H35A C35 H35B 107.7 . .
C35 C36 C37 112.4(7) . .
C35 C36 H36A 109.1 . .
C37 C36 H36A 109.1 . .
C35 C36 H36B 109.1 . .
C37 C36 H36B 109.1 . .
H36A C36 H36B 107.9 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.30(2) .
C1 C6 1.34(3) .
C1 H1 0.9300 .
C2 C3 1.39(2) .
C2 H2 0.9300 .
C3 C4 1.330(18) .
C3 H3 0.9300 .
C4 C5 1.407(19) .
C4 N1 1.421(16) .
C5 C6 1.40(2) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C61 1.384(17) .
C7 C8 1.386(18) .
C7 N1 1.413(14) .
C8 C9 1.381(19) .
C8 H8 0.9300 .
C9 C10 1.36(2) .
C9 H9 0.9300 .
C10 C11 1.36(2) .
C10 H10 0.9300 .
C11 C61 1.367(19) .
C11 H11 0.9300 .
C13 C14 1.362(16) .
C13 C17 1.387(17) .
C13 H13 0.9300 .
C14 C15 1.385(16) .
C14 H14 0.9300 .
C15 C16 1.380(15) .
C15 C18 1.422(15) .
C16 C57 1.375(15) .
C16 H16 0.9300 .
C17 N1 1.393(14) .
C17 C57 1.404(16) .
C18 C19 1.332(15) .
C18 H18 0.9300 .
C19 C20 1.437(18) .
C19 C21 1.454(15) .
C20 N2 1.134(16) .
C21 O5 1.265(13) .
C21 O4 1.300(12) .
C22 C23 1.521(9) .
C22 Sn2 2.122(13) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.493(9) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.478(10) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C26 C27 1.502(17) .
C26 Sn1 2.108(12) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.537(18) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.513(19) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.487(16) .
C30 Sn1 2.122(12) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.524(17) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.539(18) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C38 O3 1.231(12) .
C38 O2 1.280(12) .
C38 C39 1.468(14) .
C39 C41 1.351(16) .
C39 C40 1.415(19) .
C40 N4 1.121(17) .
C41 C42 1.434(15) .
C41 H41 0.9300 .
C42 C43 1.368(17) .
C42 C47 1.399(16) .
C43 C44 1.378(16) .
C43 H43 0.9300 .
C44 C45 1.363(17) .
C44 H44 0.9300 .
C45 C46 1.379(18) .
C45 N3 1.393(15) .
C46 C47 1.395(17) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 N3 1.377(16) .
C48 C53 1.395(9) .
C48 C49 1.401(9) .
C49 C50 1.400(10) .
C49 H49 0.9300 .
C50 C51 1.397(10) .
C50 H50 0.9300 .
C51 C52 1.390(9) .
C51 H51 0.9300 .
C52 C53 1.400(9) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 C55 1.34(2) .
C54 C60 1.36(2) .
C54 N3 1.423(17) .
C55 C56 1.40(2) .
C55 H55 0.9300 .
C56 C58 1.37(3) .
C56 H56 0.9300 .
C57 H57 0.9300 .
C58 C59 1.35(3) .
C58 H58 0.9300 .
C59 C60 1.40(2) .
C59 H59 0.9300 .
C60 H60 0.9300 .
C61 H61 0.9300 .
O1 Sn2 2.018(7) .
O1 Sn1 2.037(7) .
O1 Sn1 2.167(6) 3_667
O2 Sn1 2.261(7) .
O3 Sn2 2.224(7) .
O4 Sn2 2.206(6) .
Sn1 O1 2.167(6) 3_667
Sn2 C34 2.052(8) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C34 C35 1.501(5) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.498(5) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.502(5) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 2(3) . .
C1 C2 C3 C4 -1(3) . .
C2 C3 C4 C5 -1(2) . .
C2 C3 C4 N1 179.9(14) . .
C3 C4 C5 C6 2(2) . .
N1 C4 C5 C6 -178.8(14) . .
C2 C1 C6 C5 -1(3) . .
C4 C5 C6 C1 -1(3) . .
C61 C7 C8 C9 -2(2) . .
N1 C7 C8 C9 -179.5(14) . .
C7 C8 C9 C10 0(3) . .
C8 C9 C10 C11 0(3) . .
C9 C10 C11 C61 0(3) . .
C17 C13 C14 C15 -1(2) . .
C13 C14 C15 C16 2(2) . .
C13 C14 C15 C18 -176.0(13) . .
C14 C15 C16 C57 -1.0(19) . .
C18 C15 C16 C57 177.2(12) . .
C14 C13 C17 N1 179.8(13) . .
C14 C13 C17 C57 -2(2) . .
C16 C15 C18 C19 -4(2) . .
C14 C15 C18 C19 174.6(13) . .
C15 C18 C19 C20 4(2) . .
C15 C18 C19 C21 -178.6(12) . .
C18 C19 C20 N2 -99(100) . .
C21 C19 C20 N2 84(100) . .
C18 C19 C21 O5 5.5(18) . .
C20 C19 C21 O5 -177.1(12) . .
C18 C19 C21 O4 -178.1(11) . .
C20 C19 C21 O4 -0.8(17) . .
Sn2 C22 C23 C24 175.0(11) . .
C22 C23 C24 C25 -130.0(17) . .
Sn1 C26 C27 C28 -177.8(9) . .
C26 C27 C28 C29 -179.4(13) . .
Sn1 C30 C31 C32 -172.1(10) . .
C30 C31 C32 C33 175.7(12) . .
O3 C38 C39 C41 -165.3(12) . .
O2 C38 C39 C41 6.9(17) . .
O3 C38 C39 C40 13.6(18) . .
O2 C38 C39 C40 -174.2(13) . .
C41 C39 C40 N4 -72(25) . .
C38 C39 C40 N4 109(25) . .
C40 C39 C41 C42 -5(2) . .
C38 C39 C41 C42 173.6(13) . .
C39 C41 C42 C43 179.8(14) . .
C39 C41 C42 C47 -7(2) . .
C47 C42 C43 C44 -2(2) . .
C41 C42 C43 C44 172.4(12) . .
C42 C43 C44 C45 -2(2) . .
C43 C44 C45 C46 3(2) . .
C43 C44 C45 N3 -175.6(13) . .
C44 C45 C46 C47 -2(2) . .
N3 C45 C46 C47 177.2(13) . .
C45 C46 C47 C42 -1(2) . .
C43 C42 C47 C46 3(2) . .
C41 C42 C47 C46 -170.4(14) . .
N3 C48 C49 C50 -179.4(14) . .
C53 C48 C49 C50 -1(2) . .
C48 C49 C50 C51 -1(2) . .
C49 C50 C51 C52 0(2) . .
C50 C51 C52 C53 3(2) . .
N3 C48 C53 C52 -177.5(13) . .
C49 C48 C53 C52 3.8(19) . .
C51 C52 C53 C48 -5(2) . .
C60 C54 C55 C56 2(3) . .
N3 C54 C55 C56 178.5(14) . .
C54 C55 C56 C58 -1(3) . .
C15 C16 C57 C17 -2.1(19) . .
C13 C17 C57 C16 3.7(19) . .
N1 C17 C57 C16 -178.3(11) . .
C55 C56 C58 C59 0(3) . .
C56 C58 C59 C60 -1(3) . .
C55 C54 C60 C59 -3(3) . .
N3 C54 C60 C59 -179.4(15) . .
C58 C59 C60 C54 2(3) . .
C10 C11 C61 C7 -2(3) . .
C8 C7 C61 C11 3(2) . .
N1 C7 C61 C11 -179.5(14) . .
C13 C17 N1 C7 -148.1(14) . .
C57 C17 N1 C7 34.1(18) . .
C13 C17 N1 C4 19(2) . .
C57 C17 N1 C4 -159.3(13) . .
C61 C7 N1 C17 -130.0(14) . .
C8 C7 N1 C17 47.8(19) . .
C61 C7 N1 C4 63.2(18) . .
C8 C7 N1 C4 -119.0(15) . .
C3 C4 N1 C17 57.1(19) . .
C5 C4 N1 C17 -122.4(14) . .
C3 C4 N1 C7 -136.2(15) . .
C5 C4 N1 C7 44.2(19) . .
C53 C48 N3 C45 -127.7(14) . .
C49 C48 N3 C45 51(2) . .
C53 C48 N3 C54 50.0(19) . .
C49 C48 N3 C54 -131.5(15) . .
C44 C45 N3 C48 19(2) . .
C46 C45 N3 C48 -160.3(13) . .
C44 C45 N3 C54 -158.9(15) . .
C46 C45 N3 C54 22(2) . .
C55 C54 N3 C48 -117.2(16) . .
C60 C54 N3 C48 59.5(18) . .
C55 C54 N3 C45 60(2) . .
C60 C54 N3 C45 -122.9(16) . .
O3 C38 O2 Sn1 25(2) . .
C39 C38 O2 Sn1 -147.4(9) . .
O2 C38 O3 Sn2 -13.9(19) . .
C39 C38 O3 Sn2 157.6(9) . .
O5 C21 O4 Sn2 -4.7(13) . .
C19 C21 O4 Sn2 178.8(8) . .
Sn2 O1 Sn1 C26 83.8(6) . .
Sn1 O1 Sn1 C26 -94.5(4) 3_667 .
Sn2 O1 Sn1 C30 -87.2(6) . .
Sn1 O1 Sn1 C30 94.5(4) 3_667 .
Sn2 O1 Sn1 O1 178.3(7) . 3_667
Sn1 O1 Sn1 O1 0.0 3_667 3_667
Sn2 O1 Sn1 O2 -0.7(5) . .
Sn1 O1 Sn1 O2 -179.0(3) 3_667 .
C27 C26 Sn1 O1 -18.1(11) . .
C27 C26 Sn1 C30 146.8(10) . .
C27 C26 Sn1 O1 -96.6(10) . 3_667
C27 C26 Sn1 O2 68.4(10) . .
C31 C30 Sn1 O1 22.1(10) . .
C31 C30 Sn1 C26 -143.1(10) . .
C31 C30 Sn1 O1 100.1(10) . 3_667
C31 C30 Sn1 O2 -65.2(10) . .
C38 O2 Sn1 O1 -16.2(12) . .
C38 O2 Sn1 C26 -125.3(13) . .
C38 O2 Sn1 C30 89.3(13) . .
C38 O2 Sn1 O1 -20(2) . 3_667
Sn1 O1 Sn2 C34 91.5(6) . .
Sn1 O1 Sn2 C34 -90.4(5) 3_667 .
Sn1 O1 Sn2 C22 -85.0(7) . .
Sn1 O1 Sn2 C22 93.1(6) 3_667 .
Sn1 O1 Sn2 O4 -177.9(6) . .
Sn1 O1 Sn2 O4 0.3(3) 3_667 .
Sn1 O1 Sn2 O3 4.5(6) . .
Sn1 O1 Sn2 O3 -177.4(4) 3_667 .
C23 C22 Sn2 O1 165.9(10) . .
C23 C22 Sn2 C34 -9.4(17) . .
C23 C22 Sn2 O4 -113.6(11) . .
C23 C22 Sn2 O3 72.9(12) . .
C21 O4 Sn2 O1 -179.2(8) . .
C21 O4 Sn2 C34 -67.9(8) . .
C21 O4 Sn2 C22 70.7(8) . .
C21 O4 Sn2 O3 -162(2) . .
C38 O3 Sn2 O1 1.3(12) . .
C38 O3 Sn2 C34 -110.3(13) . .
C38 O3 Sn2 C22 112.1(12) . .
C38 O3 Sn2 O4 -15(3) . .
O1 Sn2 C34 C35 -143.6(11) . .
C22 Sn2 C34 C35 31.6(17) . .
O4 Sn2 C34 C35 136.5(12) . .
O3 Sn2 C34 C35 -51.7(12) . .
Sn2 C34 C35 C36 175.1(11) . .
C34 C35 C36 C37 -172.3(15) . .
