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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/7/23/21/7232117.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_7232117
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            'C60 H34 Cl6 I4 N6 O8 Sn'
_chemical_formula_weight         1805.92
_chemical_name_common            4-Nitrobenzoate-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                98.307(3)
_cell_angle_beta                 104.865(3)
_cell_angle_gamma                117.300(4)
_cell_formula_units_Z            1
_cell_length_a                   11.6409(5)
_cell_length_b                   12.3154(6)
_cell_length_c                   13.1057(4)
_cell_measurement_reflns_used    12932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7510
_cell_measurement_theta_min      3.3390
_cell_volume                     1536.72(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0714
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22248
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.156
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.745
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78002
_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    1.951
_exptl_crystal_description       Block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.350
_refine_diff_density_min         -1.566
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6025
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1192P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.2051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4050
_reflns_number_total             6025
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01877d2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7232116--7232123.cif.'
_cod_original_cell_volume        1536.71(12)
_cod_database_code               7232117
_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   0.547
_shelx_estimated_absorpt_t_max   0.638
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.000000 0.500000 0.500000 0.0526(2) Uani 1 2 d S . P . .
I1 I 0.81185(5) 1.33647(5) 0.98750(5) 0.0789(2) Uani 1 1 d . . . . .
I2 I 0.56258(6) 0.38343(6) 0.10319(5) 0.0858(3) Uani 1 1 d . . . . .
N1 N 0.0339(6) 0.6445(5) 0.6293(4) 0.0569(13) Uani 1 1 d . . . . .
N2 N 0.2045(6) 0.6131(5) 0.5095(4) 0.0569(13) Uani 1 1 d . . . . .
N3 N 0.1509(10) 0.1377(8) 0.9720(7) 0.094(2) Uani 1 1 d . . . . .
O1 O 0.0515(5) 0.4192(5) 0.6203(4) 0.0664(12) Uani 1 1 d . U . . .
O2 O 0.1999(6) 0.3755(6) 0.5743(5) 0.0908(17) Uani 1 1 d . . . . .
O3 O 0.0903(10) 0.1452(7) 1.0350(6) 0.129(3) Uani 1 1 d . . . . .
O4 O 0.2088(9) 0.0798(8) 0.9778(6) 0.116(2) Uani 1 1 d . . . . .
C1 C -0.0598(7) 0.6385(7) 0.6749(5) 0.0602(17) Uani 1 1 d . . . . .
C2 C 0.0044(8) 0.7571(7) 0.7613(6) 0.0657(19) Uani 1 1 d . . . . .
H2A H -0.037616 0.778870 0.805283 0.079 Uiso 1 1 calc R U . . .
C3 C 0.1360(8) 0.8316(7) 0.7678(6) 0.068(2) Uani 1 1 d . . . . .
H3A H 0.200697 0.913499 0.816813 0.082 Uiso 1 1 calc R U . . .
C4 C 0.1576(8) 0.7626(7) 0.6867(5) 0.0600(17) Uani 1 1 d . . . . .
C5 C 0.2814(7) 0.8034(6) 0.6648(6) 0.0588(17) Uani 1 1 d . . . . .
C6 C 0.3005(7) 0.7364(6) 0.5800(6) 0.0586(17) Uani 1 1 d . . . . .
C7 C 0.4207(8) 0.7790(7) 0.5526(6) 0.0610(17) Uani 1 1 d . . . . .
H7A H 0.502541 0.858387 0.587502 0.073 Uiso 1 1 calc R U . . .
C8 C 0.3976(7) 0.6867(7) 0.4685(6) 0.0621(17) Uani 1 1 d . . . . .
H8A H 0.459876 0.690717 0.434519 0.074 Uiso 1 1 calc R U . . .
C9 C 0.2600(7) 0.5808(7) 0.4401(5) 0.0579(16) Uani 1 1 d . . . . .
C10 C 0.1968(8) 0.4636(7) 0.3581(6) 0.0591(18) Uani 1 1 d . . . . .
C11 C 0.4052(5) 0.9310(4) 0.7389(4) 0.0664(18) Uani 1 1 d G U . . .
C12 C 0.4214(6) 1.0451(5) 0.7214(5) 0.115(3) Uani 1 1 d G U . . .
H12A H 0.354576 1.043264 0.663008 0.138 Uiso 1 1 calc R U . . .
C13 C 0.5374(6) 1.1617(4) 0.7912(5) 0.117(3) Uani 1 1 d G U . . .
H13A H 0.548240 1.238035 0.779500 0.140 Uiso 1 1 calc R U . . .
C14 C 0.6373(5) 1.1644(4) 0.8784(4) 0.0684(18) Uani 1 1 d G U . . .
C15 C 0.6211(6) 1.0504(5) 0.8959(5) 0.124(3) Uani 1 1 d G U . . .
H15A H 0.687928 1.052195 0.954286 0.148 Uiso 1 1 calc R U . . .
C16 C 0.5051(6) 0.9337(4) 0.8261(5) 0.127(4) Uani 1 1 d G U . . .
H16A H 0.494265 0.857422 0.837795 0.153 Uiso 1 1 calc R U . . .
C17 C 0.2842(7) 0.4479(6) 0.2966(5) 0.0578(18) Uani 1 1 d . . . . .
C18 C 0.3805(9) 0.4183(9) 0.3444(7) 0.080(2) Uani 1 1 d . . . . .
H18A H 0.390862 0.408387 0.414545 0.096 Uiso 1 1 calc R U . . .
C19 C 0.4624(10) 0.4028(10) 0.2922(8) 0.093(3) Uani 1 1 d . . . . .
H19A H 0.528279 0.384039 0.327075 0.112 Uiso 1 1 calc R U . . .
C20 C 0.4461(8) 0.4152(8) 0.1879(7) 0.069(2) Uani 1 1 d . . . . .
C21 C 0.3517(9) 0.4495(8) 0.1389(7) 0.080(2) Uani 1 1 d . . . . .
H21A H 0.342685 0.461909 0.069635 0.096 Uiso 1 1 calc R U . . .
C22 C 0.2710(8) 0.4648(8) 0.1951(6) 0.069(2) Uani 1 1 d . . . . .
H22A H 0.207101 0.486917 0.162554 0.083 Uiso 1 1 calc R U . . .
C23 C 0.1309(8) 0.3749(7) 0.6323(6) 0.0694(19) Uani 1 1 d . U . . .
C24 C 0.1375(8) 0.3146(7) 0.7229(6) 0.0650(19) Uani 1 1 d . . . . .
C25 C 0.0602(9) 0.3095(8) 0.7862(7) 0.081(2) Uani 1 1 d . . . . .
H25A H 0.002492 0.342818 0.772081 0.097 Uiso 1 1 calc R U . . .
C26 C 0.0663(9) 0.2550(8) 0.8720(7) 0.078(2) Uani 1 1 d . . . . .
H26A H 0.018318 0.256424 0.918534 0.094 Uiso 1 1 calc R U . . .
C27 C 0.1467(9) 0.1981(7) 0.8862(6) 0.076(2) Uani 1 1 d . . . . .
C28 C 0.2261(9) 0.2036(8) 0.8273(7) 0.077(2) Uani 1 1 d . . . . .
H28A H 0.283327 0.169816 0.842069 0.092 Uiso 1 1 calc R U . . .
C29 C 0.2218(9) 0.2607(8) 0.7430(7) 0.076(2) Uani 1 1 d . . . . .
H29A H 0.274777 0.263302 0.700001 0.091 Uiso 1 1 calc R U . . .
C30 C 0.1613(13) 0.0087(9) 0.3638(7) 0.119(5) Uani 0.735(6) 1 d D . P A 1
H30A H 0.061106 -0.053071 0.336487 0.143 Uiso 0.735(6) 1 calc R U P A 1
Cl3 Cl 0.1950(6) 0.1432(5) 0.4581(4) 0.155(2) Uani 0.735(6) 1 d D . P A 1
Cl2 Cl 0.2011(4) 0.0548(4) 0.2528(3) 0.1272(17) Uani 0.735(6) 1 d D . P A 1
Cl1 Cl 0.2451(5) -0.0676(4) 0.4159(4) 0.146(2) Uani 0.735(6) 1 d D . P A 1
C30A C 0.072(3) -0.012(4) 0.381(3) 0.293(12) Uiso 0.265(6) 1 d D U P A 2
H30B H 0.010423 -0.100991 0.333273 0.352 Uiso 0.265(6) 1 calc R U P A 2
Cl3A Cl -0.005(3) 0.068(3) 0.427(2) 0.282(12) Uiso 0.265(6) 1 d D U P A 2
Cl1A Cl 0.177(3) 0.099(3) 0.328(3) 0.293(13) Uiso 0.265(6) 1 d D U P A 2
Cl2A Cl 0.195(3) 0.019(3) 0.507(3) 0.298(12) Uiso 0.265(6) 1 d D U P A 2
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'
Cl Cl 0.1484 0.1585 '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_566
N1 Sn1 O1 86.7(2) . .
N1 Sn1 O1 93.3(2) 2_566 .
N1 Sn1 O1 93.3(2) . 2_566
N1 Sn1 O1 86.7(2) 2_566 2_566
O1 Sn1 O1 180.0 . 2_566
N1 Sn1 N2 89.8(2) . .
N1 Sn1 N2 90.2(2) 2_566 .
O1 Sn1 N2 94.5(2) . .
O1 Sn1 N2 85.5(2) 2_566 .
N1 Sn1 N2 90.2(2) . 2_566
N1 Sn1 N2 89.8(2) 2_566 2_566
O1 Sn1 N2 85.5(2) . 2_566
O1 Sn1 N2 94.5(2) 2_566 2_566
N2 Sn1 N2 180.0 . 2_566
C1 N1 C4 107.9(5) . .
C1 N1 Sn1 125.5(5) . .
C4 N1 Sn1 126.6(4) . .
C9 N2 C6 108.9(6) . .
C9 N2 Sn1 124.8(4) . .
C6 N2 Sn1 126.1(5) . .
O4 N3 O3 122.5(9) . .
O4 N3 C27 119.0(9) . .
O3 N3 C27 118.5(9) . .
C23 O1 Sn1 129.2(5) . .
N1 C1 C10 126.2(6) . 2_566
N1 C1 C2 107.9(6) . .
C10 C1 C2 125.8(6) 2_566 .
C3 C2 C1 108.4(6) . .
C3 C2 H2A 125.8 . .
C1 C2 H2A 125.8 . .
C2 C3 C4 107.4(6) . .
C2 C3 H3A 126.3 . .
C4 C3 H3A 126.3 . .
N1 C4 C3 108.3(6) . .
N1 C4 C5 124.8(6) . .
C3 C4 C5 126.9(7) . .
C6 C5 C4 126.6(6) . .
C6 C5 C11 116.5(6) . .
C4 C5 C11 116.9(6) . .
N2 C6 C5 125.8(6) . .
N2 C6 C7 106.8(6) . .
C5 C6 C7 127.4(7) . .
C8 C7 C6 108.9(7) . .
C8 C7 H7A 125.5 . .
C6 C7 H7A 125.5 . .
C7 C8 C9 107.7(6) . .
C7 C8 H8A 126.1 . .
C9 C8 H8A 126.1 . .
N2 C9 C10 126.4(6) . .
N2 C9 C8 107.7(6) . .
C10 C9 C8 125.9(6) . .
C9 C10 C1 126.6(6) . 2_566
C9 C10 C17 116.3(6) . .
C1 C10 C17 117.0(6) 2_566 .
C12 C11 C16 120.0 . .
C12 C11 C5 121.4(4) . .
C16 C11 C5 118.6(4) . .
C13 C12 C11 120.0 . .
C13 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 H13A 120.0 . .
C14 C13 H13A 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 I1 118.2(3) . .
C13 C14 I1 121.8(3) . .
C14 C15 C16 120.0 . .
C14 C15 H15A 120.0 . .
C16 C15 H15A 120.0 . .
C15 C16 C11 120.0 . .
C15 C16 H16A 120.0 . .
C11 C16 H16A 120.0 . .
C22 C17 C18 118.9(7) . .
C22 C17 C10 121.4(7) . .
C18 C17 C10 119.6(6) . .
C17 C18 C19 122.0(7) . .
C17 C18 H18A 119.0 . .
C19 C18 H18A 119.0 . .
C18 C19 C20 119.3(8) . .
C18 C19 H19A 120.3 . .
C20 C19 H19A 120.3 . .
C19 C20 C21 119.6(7) . .
C19 C20 I2 120.2(6) . .
C21 C20 I2 120.1(6) . .
C22 C21 C20 119.1(7) . .
C22 C21 H21A 120.5 . .
C20 C21 H21A 120.5 . .
C17 C22 C21 120.9(8) . .
C17 C22 H22A 119.6 . .
C21 C22 H22A 119.6 . .
O2 C23 O1 125.4(7) . .
O2 C23 C24 118.7(8) . .
O1 C23 C24 115.9(7) . .
C25 C24 C29 119.2(7) . .
C25 C24 C23 120.1(8) . .
C29 C24 C23 120.8(7) . .
C24 C25 C26 120.8(8) . .
C24 C25 H25A 119.6 . .
C26 C25 H25A 119.6 . .
C25 C26 C27 118.1(7) . .
C25 C26 H26A 121.0 . .
C27 C26 H26A 121.0 . .
C28 C27 C26 122.6(8) . .
C28 C27 N3 118.3(8) . .
C26 C27 N3 119.0(8) . .
C27 C28 C29 118.9(8) . .
C27 C28 H28A 120.6 . .
C29 C28 H28A 120.6 . .
C28 C29 C24 120.3(7) . .
C28 C29 H29A 119.9 . .
C24 C29 H29A 119.9 . .
Cl1 C30 Cl3 115.3(6) . .
Cl1 C30 Cl2 111.6(6) . .
Cl3 C30 Cl2 107.2(5) . .
Cl1 C30 H30A 107.5 . .
Cl3 C30 H30A 107.5 . .
Cl2 C30 H30A 107.5 . .
Cl3A C30A Cl1A 100(2) . .
Cl3A C30A Cl2A 100.1(19) . .
Cl1A C30A Cl2A 99.9(19) . .
Cl3A C30A H30B 117.7 . .
Cl1A C30A H30B 117.7 . .
Cl2A C30A H30B 117.7 . .
C30A Cl3A Cl2A 127(2) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 N1 2.082(5) .
Sn1 N1 2.082(5) 2_566
Sn1 O1 2.086(5) .
Sn1 O1 2.086(5) 2_566
Sn1 N2 2.093(5) .
Sn1 N2 2.093(5) 2_566
I1 C14 2.085(4) .
I2 C20 2.087(7) .
N1 C1 1.351(8) .
N1 C4 1.400(9) .
N2 C9 1.355(8) .
N2 C6 1.385(9) .
N3 O4 1.183(10) .
N3 O3 1.235(10) .
N3 C27 1.438(11) .
O1 C23 1.262(9) .
O2 C23 1.237(9) .
C1 C10 1.401(10) 2_566
C1 C2 1.435(9) .
C2 C3 1.348(10) .
C2 H2A 0.9300 .
C3 C4 1.410(10) .
C3 H3A 0.9300 .
C4 C5 1.415(10) .
C5 C6 1.412(10) .
C5 C11 1.501(7) .
C6 C7 1.414(10) .
C7 C8 1.336(10) .
C7 H7A 0.9300 .
C8 C9 1.430(10) .
C8 H8A 0.9300 .
C9 C10 1.396(10) .
C10 C17 1.510(9) .
C11 C12 1.3900 .
C11 C16 1.3900 .
C12 C13 1.3900 .
C12 H12A 0.9300 .
C13 C14 1.3900 .
C13 H13A 0.9300 .
C14 C15 1.3900 .
C15 C16 1.3900 .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C22 1.357(9) .
C17 C18 1.365(10) .
C18 C19 1.370(11) .
C18 H18A 0.9300 .
C19 C20 1.371(11) .
C19 H19A 0.9300 .
C20 C21 1.393(11) .
C21 C22 1.392(11) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 C24 1.493(11) .
C24 C25 1.360(11) .
C24 C29 1.410(11) .
C25 C26 1.394(12) .
C25 H25A 0.9300 .
C26 C27 1.396(12) .
C26 H26A 0.9300 .
C27 C28 1.335(12) .
C28 C29 1.394(11) .
C28 H28A 0.9300 .
C29 H29A 0.9300 .
C30 Cl1 1.728(9) .
C30 Cl3 1.729(8) .
C30 Cl2 1.731(9) .
C30 H30A 0.9800 .
C30A Cl3A 1.738(10) .
C30A Cl1A 1.740(10) .
C30A Cl2A 1.740(10) .
C30A H30B 0.9800 .
Cl3A Cl2A 2.43(4) 2_556
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 180.0(7) . 2_566
Sn1 N1 C1 C10 -1.9(10) . 2_566
C4 N1 C1 C2 1.7(8) . .
Sn1 N1 C1 C2 179.8(4) . .
N1 C1 C2 C3 -1.1(9) . .
C10 C1 C2 C3 -179.3(7) 2_566 .
C1 C2 C3 C4 0.0(9) . .
C1 N1 C4 C3 -1.7(8) . .
Sn1 N1 C4 C3 -179.8(5) . .
C1 N1 C4 C5 178.5(7) . .
Sn1 N1 C4 C5 0.4(10) . .
C2 C3 C4 N1 1.0(9) . .
C2 C3 C4 C5 -179.2(7) . .
N1 C4 C5 C6 2.9(12) . .
C3 C4 C5 C6 -176.8(7) . .
N1 C4 C5 C11 -177.3(6) . .
C3 C4 C5 C11 3.0(11) . .
C9 N2 C6 C5 -179.3(7) . .
Sn1 N2 C6 C5 6.0(10) . .
C9 N2 C6 C7 -1.2(8) . .
Sn1 N2 C6 C7 -175.8(4) . .
C4 C5 C6 N2 -6.5(12) . .
C11 C5 C6 N2 173.8(6) . .
C4 C5 C6 C7 175.8(7) . .
C11 C5 C6 C7 -3.9(11) . .
N2 C6 C7 C8 1.0(8) . .
C5 C6 C7 C8 179.1(7) . .
C6 C7 C8 C9 -0.4(8) . .
C6 N2 C9 C10 178.8(7) . .
Sn1 N2 C9 C10 -6.5(10) . .
C6 N2 C9 C8 1.0(8) . .
Sn1 N2 C9 C8 175.7(4) . .
C7 C8 C9 N2 -0.3(8) . .
C7 C8 C9 C10 -178.2(7) . .
N2 C9 C10 C1 6.3(12) . 2_566
C8 C9 C10 C1 -176.3(7) . 2_566
N2 C9 C10 C17 -176.0(6) . .
C8 C9 C10 C17 1.4(11) . .
C6 C5 C11 C12 98.1(7) . .
C4 C5 C11 C12 -81.6(7) . .
C6 C5 C11 C16 -81.6(7) . .
C4 C5 C11 C16 98.6(7) . .
C16 C11 C12 C13 0.0 . .
C5 C11 C12 C13 -179.8(6) . .
C11 C12 C13 C14 0.0 . .
C12 C13 C14 C15 0.0 . .
C12 C13 C14 I1 -179.0(4) . .
C13 C14 C15 C16 0.0 . .
I1 C14 C15 C16 179.0(4) . .
C14 C15 C16 C11 0.0 . .
C12 C11 C16 C15 0.0 . .
C5 C11 C16 C15 179.8(6) . .
C9 C10 C17 C22 -99.3(9) . .
C1 C10 C17 C22 78.7(9) 2_566 .
C9 C10 C17 C18 79.6(9) . .
C1 C10 C17 C18 -102.5(9) 2_566 .
C22 C17 C18 C19 -1.2(14) . .
C10 C17 C18 C19 179.9(9) . .
C17 C18 C19 C20 -1.1(15) . .
C18 C19 C20 C21 3.1(14) . .
C18 C19 C20 I2 -177.0(8) . .
C19 C20 C21 C22 -2.9(13) . .
I2 C20 C21 C22 177.3(6) . .
C18 C17 C22 C21 1.5(12) . .
C10 C17 C22 C21 -179.7(7) . .
C20 C21 C22 C17 0.6(13) . .
Sn1 O1 C23 O2 2.9(11) . .
Sn1 O1 C23 C24 -175.6(4) . .
O2 C23 C24 C25 -178.3(8) . .
O1 C23 C24 C25 0.3(11) . .
O2 C23 C24 C29 0.7(11) . .
O1 C23 C24 C29 179.4(7) . .
C29 C24 C25 C26 1.7(13) . .
C23 C24 C25 C26 -179.2(7) . .
C24 C25 C26 C27 -4.3(13) . .
C25 C26 C27 C28 5.7(13) . .
C25 C26 C27 N3 -178.1(8) . .
O4 N3 C27 C28 -10.2(13) . .
O3 N3 C27 C28 171.8(9) . .
O4 N3 C27 C26 173.4(9) . .
O3 N3 C27 C26 -4.5(13) . .
C26 C27 C28 C29 -4.4(13) . .
N3 C27 C28 C29 179.3(7) . .
C27 C28 C29 C24 1.6(13) . .
C25 C24 C29 C28 -0.3(13) . .
C23 C24 C29 C28 -179.4(7) . .
Cl1A C30A Cl3A Cl2A 171(2) . 2_556
Cl2A C30A Cl3A Cl2A -87(3) . 2_556
Cl3A C30A Cl2A Cl3A 53(2) . 2_556
Cl1A C30A Cl2A Cl3A 156(3) . 2_556
