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#$Date: 2019-11-07 21:55:33 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/21/7232122.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_7232122
loop_
_publ_author_name
'Rani, Jyoti'
'Kaur, Gurkiran'
'Sushila, Sushila'
'Diksha, Diksha'
'Yadav, Rashmi'
'Kataria, Ramesh'
'Venugopalan, Paloth'
'Natarajan, Palani'
'Chaudhary, Arvind'
'Patra, Ranjan'
_publ_section_title
;
 Wheel-and-axle topology-driven halogen bonds: formation of ladder, 1D and
 2D networks in hexa-coordinated Sn(iv) porphyrins
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1150
_journal_paper_doi               10.1039/C8CE01877D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C64 H46 Br2 I4 N4 O4 Sn'
_chemical_formula_weight         1721.16
_chemical_name_common            4-Bromobenzoate-tin-tetraiodoporphrin
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-10-31 deposited with the CCDC.
2019-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                100.646(4)
_cell_angle_beta                 102.720(4)
_cell_angle_gamma                93.710(4)
_cell_formula_units_Z            1
_cell_length_a                   9.6400(5)
_cell_length_b                   10.8143(6)
_cell_length_c                   15.1088(7)
_cell_measurement_reflns_used    10937
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3080
_cell_measurement_theta_min      3.4870
_cell_volume                     1500.84(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    SHELX
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18299
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.497
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.865
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_description       Block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.136
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5253
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1045P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3535
_reflns_number_total             5253
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01877d2.cif
_cod_data_source_block           shelx_CCDC6
_cod_depositor_comments
'Adding full bibliography for 7232116--7232123.cif.'
_cod_database_code               7232122
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.512
_shelx_estimated_absorpt_t_max   0.654
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Sn1 Sn 0.500000 0.500000 0.500000 0.0391(2) Uani 1 2 d S . P
I1 I -0.11335(8) 0.18181(9) -0.12212(5) 0.1178(4) Uani 1 1 d . . .
I2 I 1.26299(6) -0.01826(6) 0.38097(4) 0.0783(3) Uani 1 1 d . . .
Br1 Br 0.38274(18) 0.04875(12) 0.91092(8) 0.1224(5) Uani 1 1 d . . .
N1 N 0.2994(5) 0.5315(5) 0.4289(4) 0.0419(13) Uani 1 1 d . . .
N2 N 0.5055(5) 0.3518(5) 0.3904(4) 0.0390(13) Uani 1 1 d . . .
O1 O 0.4274(5) 0.3684(4) 0.5686(3) 0.0526(12) Uani 1 1 d . . .
O2 O 0.2477(6) 0.4549(6) 0.6157(4) 0.0694(15) Uani 1 1 d . . .
C1 C 0.2175(7) 0.6240(6) 0.4602(5) 0.0430(17) Uani 1 1 d . . .
C2 C 0.0945(7) 0.6200(7) 0.3883(5) 0.0525(19) Uani 1 1 d . . .
H2A H 0.019796 0.669589 0.391548 0.063 Uiso 1 1 calc R U .
C3 C 0.1033(7) 0.5332(7) 0.3145(6) 0.060(2) Uani 1 1 d . . .
H3A H 0.037443 0.513577 0.257469 0.072 Uiso 1 1 calc R U .
C4 C 0.2321(7) 0.4761(6) 0.3394(5) 0.0482(18) Uani 1 1 d . . .
C5 C 0.2814(7) 0.3785(6) 0.2839(5) 0.0455(17) Uani 1 1 d . . .
C6 C 0.4091(7) 0.3229(6) 0.3074(5) 0.0465(17) Uani 1 1 d . . .
C7 C 0.4632(8) 0.2300(7) 0.2471(5) 0.056(2) Uani 1 1 d . . .
H7A H 0.417089 0.191138 0.186631 0.068 Uiso 1 1 calc R U .
C8 C 0.5909(8) 0.2091(7) 0.2929(5) 0.056(2) Uani 1 1 d . . .
H8A H 0.650523 0.154155 0.269527 0.067 Uiso 1 1 calc R U .
C9 C 0.6209(7) 0.2847(6) 0.3834(5) 0.0461(17) Uani 1 1 d . . .
C10 C 0.7496(7) 0.2957(6) 0.4528(5) 0.0435(17) Uani 1 1 d . . .
C11 C 0.1894(8) 0.3304(7) 0.1896(5) 0.055(2) Uani 1 1 d . . .
C12 C 0.1071(10) 0.2169(8) 0.1636(6) 0.080(3) Uani 1 1 d . . .
H12A H 0.108394 0.165667 0.206838 0.096 Uiso 1 1 calc R U .
C13 C 0.0229(11) 0.1753(9) 0.0764(7) 0.087(3) Uani 1 1 d . . .
H13A H -0.031061 0.096739 0.062328 0.104 Uiso 1 1 calc R U .
C14 C 0.0152(9) 0.2417(10) 0.0123(6) 0.077(3) Uani 1 1 d . . .
C15 C 0.0973(9) 0.3583(10) 0.0323(6) 0.078(3) Uani 1 1 d . . .
H15 H 0.094845 0.406726 -0.012784 0.093 Uiso 1 1 calc R U .
C16 C 0.1836(9) 0.4011(9) 0.1217(6) 0.072(2) Uani 1 1 d . . .
H16A H 0.238479 0.479220 0.135849 0.086 Uiso 1 1 calc R U .
C17 C 0.8659(7) 0.2179(7) 0.4276(5) 0.052(2) Uani 1 1 d . . .
C18 C 0.8424(7) 0.0882(7) 0.4050(5) 0.0519(19) Uani 1 1 d . . .
H18A H 0.752441 0.046987 0.399972 0.062 Uiso 1 1 calc R U .
C19 C 0.9567(8) 0.0179(7) 0.3895(5) 0.058(2) Uani 1 1 d . . .
H19A H 0.942704 -0.070073 0.373519 0.069 Uiso 1 1 calc R U .
C20 C 1.0906(7) 0.0826(7) 0.3985(5) 0.0540(19) Uani 1 1 d . . .
C21 C 1.1079(8) 0.2119(7) 0.4190(5) 0.058(2) Uani 1 1 d . . .
H21A H 1.196422 0.254937 0.422710 0.070 Uiso 1 1 calc R U .
C22 C 1.0004(8) 0.2769(7) 0.4336(6) 0.0539(19) Uani 1 1 d . . .
H22A H 1.015706 0.364801 0.448278 0.065 Uiso 1 1 calc R U .
C23 C 0.3377(8) 0.3829(7) 0.6190(6) 0.054(2) Uani 1 1 d . . .
C24 C 0.3517(8) 0.2989(7) 0.6907(6) 0.058(2) Uani 1 1 d . . .
C25 C 0.2577(9) 0.3058(9) 0.7461(6) 0.072(2) Uani 1 1 d . . .
H25A H 0.186758 0.360140 0.739984 0.086 Uiso 1 1 calc R U .
C26 C 0.2690(11) 0.2309(10) 0.8117(7) 0.087(3) Uani 1 1 d . . .
H26A H 0.205387 0.235871 0.850101 0.105 Uiso 1 1 calc R U .
C27 C 0.3712(10) 0.1503(8) 0.8214(6) 0.072(2) Uani 1 1 d . . .
C28 C 0.4615(11) 0.1419(9) 0.7632(7) 0.084(3) Uani 1 1 d . . .
H28A H 0.529746 0.084917 0.767360 0.101 Uiso 1 1 calc R U .
C29 C 0.4526(9) 0.2168(9) 0.6982(7) 0.074(2) Uani 1 1 d . . .
H29A H 0.515724 0.211324 0.659477 0.088 Uiso 1 1 calc R U .
C30 C 0.4293(11) 0.5266(17) -0.0074(14) 0.191(7) Uani 1 1 d D U .
H30A H 0.352053 0.458171 -0.025149 0.286 Uiso 1 1 calc R U .
H30B H 0.420932 0.580514 0.049618 0.286 Uiso 1 1 calc R U .
C31 C 0.419(2) 0.6012(19) -0.0819(13) 0.215(8) Uani 1 1 d D U .
H31A H 0.433797 0.547464 -0.137141 0.258 Uiso 1 1 calc R U .
H31B H 0.494750 0.670726 -0.062213 0.258 Uiso 1 1 calc R U .
C32 C 0.278(2) 0.654(2) -0.1062(16) 0.232(9) Uani 1 1 d D U .
H32A H 0.278587 0.700770 -0.154389 0.348 Uiso 1 1 calc R U .
H32B H 0.201723 0.585931 -0.127446 0.348 Uiso 1 1 calc R U .
H32C H 0.262748 0.709338 -0.052431 0.348 Uiso 1 1 calc R U .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N1 Sn1 N1 180.0 . 2_666
N1 Sn1 O1 83.6(2) . 2_666
N1 Sn1 O1 96.4(2) 2_666 2_666
N1 Sn1 O1 96.4(2) . .
N1 Sn1 O1 83.6(2) 2_666 .
O1 Sn1 O1 180.0 2_666 .
N1 Sn1 N2 90.30(19) . 2_666
N1 Sn1 N2 89.7(2) 2_666 2_666
O1 Sn1 N2 89.2(2) 2_666 2_666
O1 Sn1 N2 90.8(2) . 2_666
N1 Sn1 N2 89.7(2) . .
N1 Sn1 N2 90.30(19) 2_666 .
O1 Sn1 N2 90.8(2) 2_666 .
O1 Sn1 N2 89.2(2) . .
N2 Sn1 N2 180.0(2) 2_666 .
C4 N1 C1 107.7(5) . .
C4 N1 Sn1 126.2(4) . .
C1 N1 Sn1 125.6(4) . .
C6 N2 C9 108.2(5) . .
C6 N2 Sn1 125.3(4) . .
C9 N2 Sn1 125.3(4) . .
C23 O1 Sn1 126.8(5) . .
N1 C1 C10 126.0(6) . 2_666
N1 C1 C2 107.5(6) . .
C10 C1 C2 126.5(6) 2_666 .
C3 C2 C1 108.8(6) . .
C3 C2 H2A 125.6 . .
C1 C2 H2A 125.6 . .
C2 C3 C4 107.6(6) . .
C2 C3 H3A 126.2 . .
C4 C3 H3A 126.2 . .
N1 C4 C5 125.0(6) . .
N1 C4 C3 108.2(6) . .
C5 C4 C3 126.8(6) . .
C4 C5 C6 127.2(6) . .
C4 C5 C11 115.9(6) . .
C6 C5 C11 117.0(6) . .
N2 C6 C5 125.9(6) . .
N2 C6 C7 107.8(6) . .
C5 C6 C7 126.3(6) . .
C8 C7 C6 107.9(6) . .
C8 C7 H7A 126.0 . .
C6 C7 H7A 126.0 . .
C7 C8 C9 108.4(7) . .
C7 C8 H8A 125.8 . .
C9 C8 H8A 125.8 . .
N2 C9 C8 107.6(6) . .
N2 C9 C10 125.9(6) . .
C8 C9 C10 126.4(6) . .
C1 C10 C9 126.4(6) 2_666 .
C1 C10 C17 116.8(6) 2_666 .
C9 C10 C17 116.7(6) . .
C12 C11 C16 115.8(7) . .
C12 C11 C5 123.7(7) . .
C16 C11 C5 120.5(7) . .
C11 C12 C13 122.4(9) . .
C11 C12 H12A 118.8 . .
C13 C12 H12A 118.8 . .
C14 C13 C12 122.4(9) . .
C14 C13 H13A 118.8 . .
C12 C13 H13A 118.8 . .
C13 C14 C15 119.2(8) . .
C13 C14 I1 123.6(8) . .
C15 C14 I1 117.2(8) . .
C14 C15 C16 118.5(9) . .
C14 C15 H15 120.7 . .
C16 C15 H15 120.7 . .
C11 C16 C15 121.7(9) . .
C11 C16 H16A 119.1 . .
C15 C16 H16A 119.1 . .
C18 C17 C22 119.2(6) . .
C18 C17 C10 120.5(6) . .
C22 C17 C10 120.1(6) . .
C17 C18 C19 119.2(7) . .
C17 C18 H18A 120.4 . .
C19 C18 H18A 120.4 . .
C20 C19 C18 118.9(7) . .
C20 C19 H19A 120.5 . .
C18 C19 H19A 120.5 . .
C21 C20 C19 119.7(7) . .
C21 C20 I2 120.4(6) . .
C19 C20 I2 119.9(5) . .
C22 C21 C20 120.9(7) . .
C22 C21 H21A 119.6 . .
C20 C21 H21A 119.6 . .
C21 C22 C17 122.0(7) . .
C21 C22 H22A 119.0 . .
C17 C22 H22A 119.0 . .
O2 C23 O1 126.8(8) . .
O2 C23 C24 119.1(8) . .
O1 C23 C24 114.1(6) . .
C25 C24 C29 120.2(8) . .
C25 C24 C23 118.2(7) . .
C29 C24 C23 121.6(8) . .
C24 C25 C26 119.0(8) . .
C24 C25 H25A 120.5 . .
C26 C25 H25A 120.5 . .
C27 C26 C25 121.4(9) . .
C27 C26 H26A 119.3 . .
C25 C26 H26A 119.3 . .
C26 C27 C28 118.6(9) . .
C26 C27 Br1 120.3(8) . .
C28 C27 Br1 121.0(7) . .
C27 C28 C29 120.6(9) . .
C27 C28 H28A 119.7 . .
C29 C28 H28A 119.7 . .
C24 C29 C28 120.0(9) . .
C24 C29 H29A 120.0 . .
C28 C29 H29A 120.0 . .
C31 C30 C30 109(2) . 2_665
C31 C30 H30A 109.8 . .
C30 C30 H30A 109.8 2_665 .
C31 C30 H30B 109.8 . .
C30 C30 H30B 109.8 2_665 .
H30A C30 H30B 108.3 . .
C30 C31 C32 114.1(15) . .
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 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 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_distance
_geom_bond_site_symmetry_2
Sn1 N1 2.078(5) .
Sn1 N1 2.078(5) 2_666
Sn1 O1 2.080(5) 2_666
Sn1 O1 2.080(5) .
Sn1 N2 2.093(5) 2_666
Sn1 N2 2.093(5) .
I1 C14 2.093(8) .
I2 C20 2.084(7) .
Br1 C27 1.883(9) .
N1 C4 1.368(8) .
N1 C1 1.393(8) .
N2 C6 1.356(8) .
N2 C9 1.380(8) .
O1 C23 1.271(9) .
O2 C23 1.202(8) .
C1 C10 1.394(9) 2_666
C1 C2 1.413(9) .
C2 C3 1.340(10) .
C2 H2A 0.9300 .
C3 C4 1.429(9) .
C3 H3A 0.9300 .
C4 C5 1.399(9) .
C5 C6 1.409(9) .
C5 C11 1.482(9) .
C6 C7 1.431(10) .
C7 C8 1.328(9) .
C7 H7A 0.9300 .
C8 C9 1.415(9) .
C8 H8A 0.9300 .
C9 C10 1.419(9) .
C10 C17 1.517(9) .
C11 C12 1.360(11) .
C11 C16 1.382(11) .
C12 C13 1.364(11) .
C12 H12A 0.9300 .
C13 C14 1.301(13) .
C13 H13A 0.9300 .
C14 C15 1.390(13) .
C15 C16 1.399(11) .
C15 H15 0.9300 .
C16 H16A 0.9300 .
C17 C18 1.372(9) .
C17 C22 1.384(10) .
C18 C19 1.415(9) .
C18 H18A 0.9300 .
C19 C20 1.395(11) .
C19 H19A 0.9300 .
C20 C21 1.367(10) .
C21 C22 1.324(10) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 C24 1.526(11) .
C24 C25 1.360(11) .
C24 C29 1.359(11) .
C25 C26 1.382(13) .
C25 H25A 0.9300 .
C26 C27 1.358(12) .
C26 H26A 0.9300 .
C27 C28 1.364(12) .
C28 C29 1.376(13) .
C28 H28A 0.9300 .
C29 H29A 0.9300 .
C30 C31 1.491(9) .
C30 C30 1.501(10) 2_665
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.507(10) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8A Br1 0.93 3.11 3.820(7) 134.6 2_656 yes
C26 H26A I1 0.93 3.22 4.054(10) 149.9 1_556 yes
C28 H28A I2 0.93 3.33 3.939(11) 125.0 2_756 yes
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
C4 N1 C1 C10 -178.4(7) . 2_666
Sn1 N1 C1 C10 -5.5(10) . 2_666
C4 N1 C1 C2 2.4(8) . .
Sn1 N1 C1 C2 175.3(5) . .
N1 C1 C2 C3 -2.7(9) . .
C10 C1 C2 C3 178.2(7) 2_666 .
C1 C2 C3 C4 1.9(10) . .
C1 N1 C4 C5 -180.0(7) . .
Sn1 N1 C4 C5 7.2(11) . .
C1 N1 C4 C3 -1.3(8) . .
Sn1 N1 C4 C3 -174.2(5) . .
C2 C3 C4 N1 -0.4(9) . .
C2 C3 C4 C5 178.3(8) . .
N1 C4 C5 C6 -2.6(13) . .
C3 C4 C5 C6 179.0(8) . .
N1 C4 C5 C11 178.5(7) . .
C3 C4 C5 C11 0.1(11) . .
C9 N2 C6 C5 -175.2(7) . .
Sn1 N2 C6 C5 -7.0(10) . .
C9 N2 C6 C7 2.5(8) . .
Sn1 N2 C6 C7 170.7(5) . .
C4 C5 C6 N2 2.5(13) . .
C11 C5 C6 N2 -178.6(7) . .
C4 C5 C6 C7 -174.7(8) . .
C11 C5 C6 C7 4.2(12) . .
N2 C6 C7 C8 -2.4(9) . .
C5 C6 C7 C8 175.3(7) . .
C6 C7 C8 C9 1.3(9) . .
C6 N2 C9 C8 -1.7(8) . .
Sn1 N2 C9 C8 -169.9(5) . .
C6 N2 C9 C10 174.8(7) . .
Sn1 N2 C9 C10 6.6(10) . .
C7 C8 C9 N2 0.2(9) . .
C7 C8 C9 C10 -176.3(7) . .
N2 C9 C10 C1 -0.2(12) . 2_666
C8 C9 C10 C1 175.7(8) . 2_666
N2 C9 C10 C17 -176.4(6) . .
C8 C9 C10 C17 -0.5(11) . .
C4 C5 C11 C12 -106.3(9) . .
C6 C5 C11 C12 74.7(10) . .
C4 C5 C11 C16 73.9(9) . .
C6 C5 C11 C16 -105.1(8) . .
C16 C11 C12 C13 -0.6(14) . .
C5 C11 C12 C13 179.6(8) . .
C11 C12 C13 C14 -0.2(16) . .
C12 C13 C14 C15 1.1(16) . .
C12 C13 C14 I1 -179.7(8) . .
C13 C14 C15 C16 -1.1(14) . .
I1 C14 C15 C16 179.6(6) . .
C12 C11 C16 C15 0.5(12) . .
C5 C11 C16 C15 -179.7(7) . .
C14 C15 C16 C11 0.4(13) . .
C1 C10 C17 C18 121.7(7) 2_666 .
C9 C10 C17 C18 -61.7(9) . .
C1 C10 C17 C22 -53.6(10) 2_666 .
C9 C10 C17 C22 123.0(8) . .
C22 C17 C18 C19 0.7(11) . .
C10 C17 C18 C19 -174.7(7) . .
C17 C18 C19 C20 0.6(11) . .
C18 C19 C20 C21 -2.2(12) . .
C18 C19 C20 I2 177.7(5) . .
C19 C20 C21 C22 2.4(13) . .
I2 C20 C21 C22 -177.5(6) . .
C20 C21 C22 C17 -1.0(13) . .
C18 C17 C22 C21 -0.6(12) . .
C10 C17 C22 C21 174.8(7) . .
Sn1 O1 C23 O2 24.0(10) . .
Sn1 O1 C23 C24 -155.4(5) . .
O2 C23 C24 C25 2.2(11) . .
O1 C23 C24 C25 -178.3(7) . .
O2 C23 C24 C29 -179.3(8) . .
O1 C23 C24 C29 0.1(11) . .
C29 C24 C25 C26 1.8(13) . .
C23 C24 C25 C26 -179.7(8) . .
C24 C25 C26 C27 -0.5(15) . .
C25 C26 C27 C28 -1.6(15) . .
C25 C26 C27 Br1 -179.5(7) . .
C26 C27 C28 C29 2.3(15) . .
Br1 C27 C28 C29 -179.7(7) . .
C25 C24 C29 C28 -1.1(13) . .
C23 C24 C29 C28 -179.5(8) . .
C27 C28 C29 C24 -1.0(14) . .
C30 C30 C31 C32 177(2) 2_665 .
