#------------------------------------------------------------------------------
#$Date: 2015-06-05 03:13:13 +0300 (Fri, 05 Jun 2015) $
#$Revision: 138049 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/29/4512935.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_4512935
loop_
_publ_author_name
'Titi, Hatem M.'
'Nandi, Goutam'
'Tripuramallu, Bharat Kumar'
'Goldberg, Israel'
_publ_section_title
;
 Exploring Supramolecular Self-Assembly of Tetraarylporphyrins by Halogen
 Interactions. 3. Tin(L)2(A2B2-Porphyrin) Arrays Supported by Concerted
 Halogen and Hydrogen Bonding
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3063
_journal_paper_doi               10.1021/acs.cgd.5b00543
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C54 H30 Br2 I2 N8 O4 Sn'
_chemical_formula_sum            'C54 H30 Br2 I2 N8 O4 Sn'
_chemical_formula_weight         1387.17
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                100.132(3)
_cell_angle_beta                 104.578(3)
_cell_angle_gamma                100.979(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4991(7)
_cell_length_b                   12.9238(7)
_cell_length_c                   20.5966(14)
_cell_measurement_reflns_used    7408
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      1.65
_cell_volume                     2580.5(3)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_laue_measured_fraction_full 0.990
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31101
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.088
_diffrn_reflns_theta_max         25.088
_diffrn_reflns_theta_min         1.652
_diffrn_source                   'ImuS micro-focus'
_exptl_absorpt_coefficient_mu    3.294
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_platon_squeeze_details
;
disordered EtOH solvent on inversion
;
_refine_diff_density_max         2.719
_refine_diff_density_min         -2.412
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         9102
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0671
_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)+(0.0940P)²+5.8563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.1985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7408
_reflns_number_total             9102
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00543_si_001.cif
_cod_data_source_block           ti89sq-5
_cod_depositor_comments
'Adding full bibliography for 4512931--4512939.cif.'
_cod_database_code               4512935
_shelx_shelxl_version_number     2014/7
_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   0.531
_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
Sn Sn 0.47456(5) 0.72868(4) 0.75913(2) 0.02184(17) Uani 1 1 d . . .
C1 C 0.7224(8) 0.5857(7) 0.7778(4) 0.0264(17) Uani 1 1 d . . .
C2 C 0.6707(8) 0.6075(7) 0.8335(4) 0.0270(17) Uani 1 1 d . . .
C3 C 0.7226(8) 0.5869(7) 0.9010(4) 0.0283(18) Uani 1 1 d . . .
H3 H 0.7926 0.5509 0.9139 0.034 Uiso 1 1 calc R U .
C4 C 0.6535(8) 0.6279(7) 0.9422(4) 0.0279(17) Uani 1 1 d . . .
H4 H 0.6668 0.6262 0.9893 0.034 Uiso 1 1 calc R U .
C5 C 0.5570(8) 0.6746(6) 0.9025(4) 0.0248(16) Uani 1 1 d . . .
C6 C 0.4710(8) 0.7319(6) 0.9276(4) 0.0223(16) Uani 1 1 d . . .
C7 C 0.3820(7) 0.7825(6) 0.8900(4) 0.0231(16) Uani 1 1 d . . .
C8 C 0.2915(8) 0.8386(7) 0.9153(4) 0.0279(17) Uani 1 1 d . . .
H8 H 0.2829 0.8480 0.9606 0.034 Uiso 1 1 calc R U .
C9 C 0.2209(9) 0.8756(7) 0.8636(4) 0.0308(18) Uani 1 1 d . . .
H9 H 0.1539 0.9151 0.8658 0.037 Uiso 1 1 calc R U .
C10 C 0.2673(8) 0.8433(6) 0.8035(4) 0.0257(17) Uani 1 1 d . . .
C11 C 0.2260(8) 0.8716(6) 0.7399(4) 0.0243(16) Uani 1 1 d . . .
C12 C 0.2824(8) 0.8537(6) 0.6851(4) 0.0248(16) Uani 1 1 d . . .
C13 C 0.2413(9) 0.8847(7) 0.6213(4) 0.0296(18) Uani 1 1 d . . .
H13 H 0.1721 0.9215 0.6086 0.036 Uiso 1 1 calc R U .
C14 C 0.3181(9) 0.8524(7) 0.5825(4) 0.0297(18) Uani 1 1 d . . .
H14 H 0.3140 0.8638 0.5377 0.036 Uiso 1 1 calc R U .
C15 C 0.4076(8) 0.7976(6) 0.6199(4) 0.0228(16) Uani 1 1 d . . .
C16 C 0.4994(8) 0.7462(6) 0.5966(4) 0.0246(17) Uani 1 1 d . . .
C17 C 0.5781(8) 0.6848(6) 0.6310(4) 0.0230(16) Uani 1 1 d . . .
C18 C 0.6734(9) 0.6342(7) 0.6069(4) 0.0291(18) Uani 1 1 d . . .
H18 H 0.6896 0.6319 0.5634 0.035 Uiso 1 1 calc R U .
C19 C 0.7364(8) 0.5903(6) 0.6574(4) 0.0285(18) Uani 1 1 d . . .
H19 H 0.8037 0.5509 0.6554 0.034 Uiso 1 1 calc R U .
C20 C 0.6819(8) 0.6144(6) 0.7149(4) 0.0244(16) Uani 1 1 d . . .
N21 N 0.5670(6) 0.6578(5) 0.8360(3) 0.0241(14) Uani 1 1 d . . .
N22 N 0.3635(6) 0.7883(5) 0.8221(3) 0.0231(14) Uani 1 1 d . . .
N23 N 0.3825(6) 0.8020(5) 0.6829(3) 0.0219(13) Uani 1 1 d . . .
N24 N 0.5864(6) 0.6714(5) 0.6964(3) 0.0221(13) Uani 1 1 d . . .
C25 C 0.8399(8) 0.5333(7) 0.7899(4) 0.0301(18) Uani 1 1 d . . .
C26 C 0.9728(9) 0.6001(8) 0.8137(5) 0.040(2) Uani 1 1 d . . .
H26 H 0.9869 0.6762 0.8182 0.048 Uiso 1 1 calc R U .
C27 C 1.0823(10) 0.5557(9) 0.8304(5) 0.047(2) Uani 1 1 d . . .
H27 H 1.1716 0.6015 0.8468 0.056 Uiso 1 1 calc R U .
C28 C 1.0645(9) 0.4484(8) 0.8239(5) 0.035(2) Uani 1 1 d . . .
C29 C 0.9361(11) 0.3815(8) 0.8016(6) 0.049(3) Uani 1 1 d . . .
H29 H 0.9244 0.3057 0.7976 0.058 Uiso 1 1 calc R U .
C30 C 0.8219(10) 0.4240(8) 0.7846(6) 0.044(2) Uani 1 1 d . . .
H30 H 0.7330 0.3775 0.7695 0.053 Uiso 1 1 calc R U .
I31 I 1.23333(8) 0.38238(7) 0.84801(4) 0.0339(2) Uani 0.7263(13) 1 d . . P
C32 C 0.4837(8) 0.7438(7) 1.0020(4) 0.0261(17) Uani 1 1 d . . .
C33 C 0.4312(9) 0.6600(7) 1.0284(4) 0.0325(19) Uani 1 1 d . . .
H33 H 0.3817 0.5918 0.9983 0.039 Uiso 1 1 calc R U .
C34 C 0.4505(10) 0.6752(8) 1.0988(5) 0.039(2) Uani 1 1 d . . .
H34 H 0.4127 0.6169 1.1160 0.047 Uiso 1 1 calc R U .
N35 N 0.5221(9) 0.7713(7) 1.1441(4) 0.046(2) Uani 1 1 d . . .
C36 C 0.5723(12) 0.8512(8) 1.1177(5) 0.051(3) Uani 1 1 d . . .
H36 H 0.6223 0.9187 1.1486 0.061 Uiso 1 1 calc R U .
C37 C 0.5559(11) 0.8416(8) 1.0487(4) 0.045(2) Uani 1 1 d . . .
H37 H 0.5937 0.9014 1.0327 0.054 Uiso 1 1 calc R U .
I38 I 0.53670(16) 0.77532(14) 0.24738(10) 0.0190(5) Uani 0.2737(13) 1 d . . P
C39 C 0.1091(8) 0.9244(6) 0.7298(4) 0.0252(17) Uani 1 1 d . . .
C40 C 0.1256(9) 1.0333(8) 0.7317(6) 0.046(2) Uani 1 1 d . . .
H40 H 0.2135 1.0772 0.7383 0.055 Uiso 1 1 calc R U .
C41 C 0.0164(11) 1.0793(8) 0.7242(6) 0.053(3) Uani 1 1 d . . .
H41 H 0.0307 1.1552 0.7281 0.063 Uiso 1 1 calc R U .
C42 C -0.1123(9) 1.0172(8) 0.7112(5) 0.038(2) Uani 1 1 d . . .
C43 C -0.1311(10) 0.9069(9) 0.7088(6) 0.053(3) Uani 1 1 d . . .
H43 H -0.2198 0.8629 0.7004 0.064 Uiso 1 1 calc R U .
C44 C -0.0218(10) 0.8614(8) 0.7185(6) 0.046(2) Uani 1 1 d . . .
H44 H -0.0353 0.7863 0.7175 0.055 Uiso 1 1 calc R U .
I45 I -0.28087(8) 1.08394(7) 0.69690(5) 0.0426(3) Uani 0.7263(13) 1 d . . P
C46 C 0.5119(9) 0.7546(7) 0.5258(4) 0.0295(18) Uani 1 1 d . . .
C47 C 0.5717(13) 0.8514(8) 0.5153(5) 0.055(3) Uani 1 1 d . . .
H47 H 0.6040 0.9145 0.5521 0.066 Uiso 1 1 calc R U .
C48 C 0.5849(14) 0.8568(9) 0.4512(5) 0.060(3) Uani 1 1 d . . .
H48 H 0.6266 0.9248 0.4451 0.072 Uiso 1 1 calc R U .
N49 N 0.5427(10) 0.7726(7) 0.3979(4) 0.050(2) Uani 1 1 d . . .
C50 C 0.4819(14) 0.6778(9) 0.4074(5) 0.059(3) Uani 1 1 d . . .
H50 H 0.4497 0.6159 0.3697 0.071 Uiso 1 1 calc R U .
C51 C 0.4651(12) 0.6681(8) 0.4709(5) 0.048(3) Uani 1 1 d . . .
H51 H 0.4203 0.6002 0.4760 0.057 Uiso 1 1 calc R U .
I52 I 0.54799(18) 0.78710(17) 0.29609(10) 0.0266(5) Uani 0.2737(13) 1 d . . P
O53 O 0.6433(6) 0.8581(5) 0.8051(3) 0.0336(13) Uani 1 1 d . . .
O54 O 0.5439(9) 0.9893(7) 0.8208(5) 0.080(3) Uani 1 1 d . U .
C55 C 0.6447(11) 0.9481(10) 0.8290(6) 0.054(3) Uani 1 1 d . . .
C56 C 0.7813(10) 1.0215(9) 0.8726(5) 0.047(2) Uani 1 1 d . . .
C57 C 0.8955(12) 0.9846(10) 0.8835(6) 0.059(3) Uani 1 1 d . U .
H57 H 0.8870 0.9101 0.8650 0.070 Uiso 1 1 calc R U .
N58 N 1.0235(12) 1.0491(10) 0.9198(6) 0.077(3) Uani 1 1 d . U .
C59 C 1.0284(13) 1.1521(10) 0.9485(7) 0.063(3) Uani 1 1 d . U .
H59 H 1.1133 1.1965 0.9780 0.075 Uiso 1 1 calc R U .
C60 C 0.9217(12) 1.1963(9) 0.9383(6) 0.054(3) Uani 1 1 d . . .
C61 C 0.7912(11) 1.1339(9) 0.8997(6) 0.051(3) Uani 1 1 d . U .
H61 H 0.7145 1.1640 0.8919 0.061 Uiso 1 1 calc R U .
Br62 Br 0.93929(13) 1.34468(10) 0.97739(7) 0.0694(4) Uani 1 1 d . . .
O63 O 0.3085(6) 0.5976(5) 0.7159(3) 0.0326(13) Uani 1 1 d . . .
O64 O 0.4047(8) 0.4635(6) 0.7014(5) 0.063(2) Uani 1 1 d . U .
C65 C 0.3059(10) 0.5003(8) 0.6958(5) 0.041(2) Uani 1 1 d . . .
C66 C 0.1646(10) 0.4249(8) 0.6623(5) 0.041(2) Uani 1 1 d . . .
C67 C 0.0508(10) 0.4622(8) 0.6620(5) 0.041(2) Uani 1 1 d . . .
H67 H 0.0625 0.5365 0.6826 0.049 Uiso 1 1 calc R U .
N68 N -0.0767(10) 0.3995(8) 0.6342(5) 0.055(2) Uani 1 1 d . . .
C69 C -0.0916(11) 0.2986(8) 0.6046(5) 0.047(2) Uani 1 1 d . . .
H69 H -0.1808 0.2536 0.5837 0.057 Uiso 1 1 calc R U .
C70 C 0.0173(12) 0.2547(8) 0.6025(5) 0.051(3) Uani 1 1 d . . .
C71 C 0.1501(11) 0.3175(8) 0.6321(5) 0.045(2) Uani 1 1 d . . .
H71 H 0.2263 0.2881 0.6316 0.054 Uiso 1 1 calc R U .
Br72 Br -0.01562(15) 0.10655(10) 0.55608(7) 0.0715(4) Uani 1 1 d . . .
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'
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'
Br Br -0.2901 2.4595 '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'
I I -0.4742 1.8119 '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'
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_3
O63 Sn O53 178.2(2) .
O63 Sn N24 94.2(2) .
O53 Sn N24 86.1(2) .
O63 Sn N21 94.0(2) .
O53 Sn N21 84.2(3) .
N24 Sn N21 90.5(2) .
O63 Sn N22 86.5(2) .
O53 Sn N22 93.3(2) .
N24 Sn N22 179.2(3) .
N21 Sn N22 89.9(2) .
O63 Sn N23 86.6(2) .
O53 Sn N23 95.2(2) .
N24 Sn N23 90.0(2) .
N21 Sn N23 179.2(2) .
N22 Sn N23 89.7(2) .
C20 C1 C2 126.4(7) .
C20 C1 C25 117.9(7) .
C2 C1 C25 115.6(7) .
N21 C2 C1 126.6(7) .
N21 C2 C3 107.5(7) .
C1 C2 C3 125.8(7) .
C4 C3 C2 107.8(7) .
C4 C3 H3 126.1 .
C2 C3 H3 126.1 .
C3 C4 C5 108.1(7) .
C3 C4 H4 125.9 .
C5 C4 H4 125.9 .
N21 C5 C6 125.8(7) .
N21 C5 C4 108.1(7) .
C6 C5 C4 126.0(7) .
C7 C6 C5 126.2(7) .
C7 C6 C32 118.0(7) .
C5 C6 C32 115.8(7) .
N22 C7 C6 126.8(7) .
N22 C7 C8 107.2(7) .
C6 C7 C8 126.0(7) .
C9 C8 C7 108.5(7) .
C9 C8 H8 125.7 .
C7 C8 H8 125.7 .
C8 C9 C10 107.0(7) .
C8 C9 H9 126.5 .
C10 C9 H9 126.5 .
N22 C10 C11 126.6(7) .
N22 C10 C9 107.6(7) .
C11 C10 C9 125.6(7) .
C12 C11 C10 126.3(7) .
C12 C11 C39 117.4(7) .
C10 C11 C39 116.4(7) .
N23 C12 C11 126.0(7) .
N23 C12 C13 108.3(7) .
C11 C12 C13 125.7(7) .
C14 C13 C12 107.6(7) .
C14 C13 H13 126.2 .
C12 C13 H13 126.2 .
C13 C14 C15 108.5(7) .
C13 C14 H14 125.8 .
C15 C14 H14 125.8 .
N23 C15 C16 126.4(7) .
N23 C15 C14 106.6(7) .
C16 C15 C14 127.0(7) .
C15 C16 C17 126.8(7) .
C15 C16 C46 116.8(7) .
C17 C16 C46 116.4(7) .
N24 C17 C16 125.6(7) .
N24 C17 C18 108.1(7) .
C16 C17 C18 126.0(7) .
C19 C18 C17 107.9(7) .
C19 C18 H18 126.1 .
C17 C18 H18 126.1 .
C18 C19 C20 107.4(7) .
C18 C19 H19 126.3 .
C20 C19 H19 126.3 .
N24 C20 C1 126.9(7) .
N24 C20 C19 107.6(7) .
C1 C20 C19 125.5(7) .
C2 N21 C5 108.4(6) .
C2 N21 Sn 124.6(5) .
C5 N21 Sn 125.5(5) .
C10 N22 C7 109.6(6) .
C10 N22 Sn 125.2(5) .
C7 N22 Sn 125.1(5) .
C12 N23 C15 109.0(6) .
C12 N23 Sn 125.9(5) .
C15 N23 Sn 124.9(5) .
C17 N24 C20 109.0(6) .
C17 N24 Sn 126.2(5) .
C20 N24 Sn 124.8(5) .
C30 C25 C26 118.9(8) .
C30 C25 C1 122.2(8) .
C26 C25 C1 118.7(8) .
C27 C26 C25 120.2(9) .
C27 C26 H26 119.9 .
C25 C26 H26 119.9 .
C28 C27 C26 120.8(9) .
C28 C27 H27 119.6 .
C26 C27 H27 119.6 .
C27 C28 C29 120.2(9) .
C27 C28 I31 120.0(7) .
C29 C28 I31 119.8(7) .
C28 C29 C30 120.6(9) .
C28 C29 H29 119.7 .
C30 C29 H29 119.7 .
C25 C30 C29 119.2(9) .
C25 C30 H30 120.4 .
C29 C30 H30 120.4 .
C33 C32 C37 117.4(7) .
C33 C32 C6 122.8(7) .
C37 C32 C6 119.7(7) .
C32 C33 C34 120.0(8) .
C32 C33 H33 120.0 .
C34 C33 H33 120.0 .
N35 C34 C33 122.1(8) .
N35 C34 H34 119.0 .
C33 C34 H34 119.0 .
C36 N35 C34 117.1(8) .
C36 N35 I38 127.8(7) 1_556
C34 N35 I38 115.2(6) 1_556
N35 C36 C37 123.7(9) .
N35 C36 H36 118.2 .
C37 C36 H36 118.2 .
C36 C37 C32 119.8(9) .
C36 C37 H37 120.1 .
C32 C37 H37 120.1 .
I52 I38 N35 172.6(3) 1_554
C40 C39 C44 118.3(8) .
C40 C39 C11 122.6(7) .
C44 C39 C11 119.2(7) .
C41 C40 C39 120.8(9) .
C41 C40 H40 119.6 .
C39 C40 H40 119.6 .
C42 C41 C40 121.0(9) .
C42 C41 H41 119.5 .
C40 C41 H41 119.5 .
C41 C42 C43 118.9(8) .
C41 C42 I45 121.9(7) .
C43 C42 I45 119.2(7) .
C44 C43 C42 120.2(9) .
C44 C43 H43 119.9 .
C42 C43 H43 119.9 .
C43 C44 C39 120.7(9) .
C43 C44 H44 119.6 .
C39 C44 H44 119.6 .
C51 C46 C47 117.4(8) .
C51 C46 C16 122.1(8) .
C47 C46 C16 120.5(7) .
C46 C47 C48 119.6(9) .
C46 C47 H47 120.2 .
C48 C47 H47 120.2 .
N49 C48 C47 123.5(10) .
N49 C48 H48 118.2 .
C47 C48 H48 118.2 .
C48 N49 C50 117.3(8) .
C48 N49 I52 122.4(7) .
C50 N49 I52 119.9(6) .
N49 C50 C51 121.5(9) .
N49 C50 H50 119.3 .
C51 C50 H50 119.3 .
C46 C51 C50 120.6(9) .
C46 C51 H51 119.7 .
C50 C51 H51 119.7 .
I38 I52 N49 165.7(3) .
C55 O53 Sn 127.3(7) .
O53 C55 O54 126.1(11) .
O53 C55 C56 116.6(9) .
O54 C55 C56 117.3(10) .
C57 C56 C61 119.2(10) .
C57 C56 C55 121.4(10) .
C61 C56 C55 119.3(9) .
C56 C57 N58 123.8(11) .
C56 C57 H57 118.1 .
N58 C57 H57 118.1 .
C59 N58 C57 115.6(11) .
N58 C59 C60 124.4(12) .
N58 C59 H59 117.8 .
C60 C59 H59 117.8 .
C59 C60 C61 121.2(11) .
C59 C60 Br62 121.7(9) .
C61 C60 Br62 117.1(9) .
C60 C61 C56 115.5(10) .
C60 C61 H61 122.2 .
C56 C61 H61 122.2 .
C65 O63 Sn 128.8(6) .
O64 C65 O63 125.2(10) .
O64 C65 C66 119.7(9) .
O63 C65 C66 115.2(8) .
C67 C66 C71 119.2(10) .
C67 C66 C65 120.8(9) .
C71 C66 C65 120.0(9) .
N68 C67 C66 123.7(9) .
N68 C67 H67 118.1 .
C66 C67 H67 118.1 .
C69 N68 C67 117.6(10) .
N68 C69 C70 122.4(10) .
N68 C69 H69 118.8 .
C70 C69 H69 118.8 .
C69 C70 C71 121.0(9) .
C69 C70 Br72 119.0(8) .
C71 C70 Br72 120.0(8) .
C66 C71 C70 116.1(10) .
C66 C71 H71 121.9 .
C70 C71 H71 121.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn O63 2.065(6) .
Sn O53 2.074(6) .
Sn N24 2.087(6) .
Sn N21 2.089(6) .
Sn N22 2.094(6) .
Sn N23 2.098(6) .
C1 C20 1.395(11) .
C1 C2 1.396(11) .
C1 C25 1.506(11) .
C2 N21 1.376(10) .
C2 C3 1.451(11) .
C3 C4 1.351(12) .
C3 H3 0.9500 .
C4 C5 1.430(11) .
C4 H4 0.9500 .
C5 N21 1.383(10) .
C5 C6 1.410(11) .
C6 C7 1.395(11) .
C6 C32 1.483(10) .
C7 N22 1.379(9) .
C7 C8 1.442(11) .
C8 C9 1.352(12) .
C8 H8 0.9500 .
C9 C10 1.463(11) .
C9 H9 0.9500 .
C10 N22 1.360(10) .
C10 C11 1.406(11) .
C11 C12 1.407(11) .
C11 C39 1.503(10) .
C12 N23 1.353(10) .
C12 C13 1.428(11) .
C13 C14 1.341(12) .
C13 H13 0.9500 .
C14 C15 1.435(11) .
C14 H14 0.9500 .
C15 N23 1.382(10) .
C15 C16 1.402(11) .
C16 C17 1.403(11) .
C16 C46 1.517(10) .
C17 N24 1.371(9) .
C17 C18 1.436(11) .
C18 C19 1.358(12) .
C18 H18 0.9500 .
C19 C20 1.452(11) .
C19 H19 0.9500 .
C20 N24 1.371(10) .
C25 C30 1.369(13) .
C25 C26 1.407(13) .
C26 C27 1.375(13) .
C26 H26 0.9500 .
C27 C28 1.342(14) .
C27 H27 0.9500 .
C28 C29 1.371(14) .
C28 I31 2.097(8) .
C29 C30 1.404(14) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C32 C33 1.379(12) .
C32 C37 1.391(12) .
C33 C34 1.384(12) .
C33 H33 0.9500 .
C34 N35 1.365(13) .
C34 H34 0.9500 .
N35 C36 1.331(13) .
N35 I38 2.085(8) 1_556
C36 C37 1.368(13) .
C36 H36 0.9500 .
C37 H37 0.9500 .
I38 I52 0.961(2) .
I38 N35 2.085(8) 1_554
C39 C40 1.377(12) .
C39 C44 1.396(13) .
C40 C41 1.376(14) .
C40 H40 0.9500 .
C41 C42 1.368(14) .
C41 H41 0.9500 .
C42 C43 1.392(14) .
C42 I45 2.090(8) .
C43 C44 1.373(13) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C46 C51 1.355(12) .
C46 C47 1.367(13) .
C47 C48 1.373(13) .
C47 H47 0.9500 .
C48 N49 1.319(13) .
C48 H48 0.9500 .
N49 C50 1.340(13) .
N49 I52 2.151(8) .
C50 C51 1.388(13) .
C50 H50 0.9500 .
C51 H51 0.9500 .
O53 C55 1.177(13) .
O54 C55 1.259(13) .
C55 C56 1.516(15) .
C56 C57 1.354(15) .
C56 C61 1.436(15) .
C57 N58 1.382(16) .
C57 H57 0.9500 .
N58 C59 1.343(16) .
C59 C60 1.339(16) .
C59 H59 0.9500 .
C60 C61 1.402(15) .
C60 Br62 1.899(11) .
C61 H61 0.9500 .
O63 C65 1.246(11) .
O64 C65 1.209(11) .
C65 C66 1.525(14) .
C66 C67 1.370(13) .
C66 C71 1.381(13) .
C67 N68 1.347(13) .
C67 H67 0.9500 .
N68 C69 1.301(13) .
C69 C70 1.377(15) .
C69 H69 0.9500 .
C70 C71 1.393(15) .
C70 Br72 1.907(10) .
C71 H71 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 181 58 ' '
