#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:05:41 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/71/7247169.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_7247169
loop_
_publ_author_name
'Siddiqui, Rafia'
'Rani, Jyoti'
Akshita,
'Dhamija, Swati'
'Shivam, Kumar'
'Kagra, Deepika'
'Sharma, Purshotam'
'Venugopalan, P.'
'Patra, Ranjan'
_publ_section_title
;
 Homo- and hetero-halogen interaction based molecular associations in
 wheel--axle topology derived Sn(iv) porphyrin complexes: an experimental
 and theoretical analysis
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              4946
_journal_page_last               4959
_journal_paper_doi               10.1039/D3CE00342F
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C58 H26 F8 I4 N4 O4 Sn'
_chemical_formula_weight         1621.12
_chemical_name_common
2,3,4,5-tetrafluorobenzoate-tin-tetraiodoporphrin
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-04 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.5360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   10.66590(10)
_cell_length_b                   24.8734(4)
_cell_length_c                   30.8319(4)
_cell_measurement_reflns_used    31689
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2780
_cell_measurement_theta_min      3.2480
_cell_volume                     8171.61(19)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            69943
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.158
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_description       block
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.617
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         14364
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1367P)²+9.6438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2147
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10776
_reflns_number_total             14364
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00342f2.cif
_cod_data_source_block           shelx_CCDC6
_cod_depositor_comments
'Adding full bibliography for 7247163--7247169.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247169
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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 0.30955(4) 0.51087(2) 0.82569(2) 0.04676(16) Uani 1 1 d . . . . .
N1 N 0.1507(5) 0.5078(2) 0.78396(19) 0.0522(14) Uani 1 1 d . . . . .
N2 N 0.2465(5) 0.5823(2) 0.85277(19) 0.0516(14) Uani 1 1 d . . . . .
N3 N 0.4691(5) 0.5143(2) 0.86674(19) 0.0514(14) Uani 1 1 d . . . . .
N4 N 0.3720(5) 0.4385(2) 0.8000(2) 0.0541(15) Uani 1 1 d . . . . .
O1 O 0.2006(5) 0.4724(2) 0.87090(18) 0.0672(14) Uani 1 1 d . . . . .
O2 O 0.3376(8) 0.4191(4) 0.9019(3) 0.142(4) Uani 1 1 d . . . . .
O3 O 0.4169(5) 0.5496(2) 0.78062(17) 0.0634(14) Uani 1 1 d . . . . .
O4 O 0.2896(6) 0.6106(3) 0.7517(2) 0.096(2) Uani 1 1 d . . . . .
F1 F 0.0000(8) 0.4994(4) 0.9151(3) 0.175(4) Uani 1 1 d . . . . .
F2 F -0.1513(10) 0.4720(7) 0.9760(3) 0.247(7) Uani 1 1 d . U . . .
F3 F -0.1066(12) 0.3874(9) 1.0249(4) 0.324(9) Uani 1 1 d . U . . .
F4 F 0.1047(17) 0.3287(7) 1.0156(5) 0.332(10) Uani 1 1 d . U . . .
F5 F 0.5676(8) 0.5134(3) 0.7174(3) 0.147(3) Uani 1 1 d . . . . .
F6 F 0.7439(8) 0.5463(5) 0.6651(3) 0.175(4) Uani 1 1 d . . . . .
F7 F 0.7656(7) 0.6498(5) 0.6439(3) 0.185(5) Uani 1 1 d . . . . .
F8 F 0.6140(9) 0.7243(3) 0.6780(3) 0.170(4) Uani 1 1 d . . . . .
I1 I -0.44724(6) 0.73194(3) 0.81874(2) 0.0931(3) Uani 1 1 d . . . . .
I2 I 0.58604(7) 0.73174(3) 1.07643(2) 0.0930(3) Uani 1 1 d . . . . .
I3 I 1.09173(7) 0.30424(4) 0.84926(3) 0.1192(3) Uani 1 1 d . . . . .
I4 I 0.04309(7) 0.27564(3) 0.58370(2) 0.0883(3) Uani 1 1 d . . . . .
C1 C 0.1216(7) 0.4695(3) 0.7535(2) 0.0562(18) Uani 1 1 d . . . . .
C2 C 0.0018(7) 0.4799(4) 0.7346(3) 0.070(2) Uani 1 1 d . . . . .
H2 H -0.040227 0.459320 0.713432 0.084 Uiso 1 1 calc R U . . .
C3 C -0.0417(7) 0.5256(4) 0.7529(3) 0.064(2) Uani 1 1 d . . . . .
H3 H -0.117616 0.542575 0.745872 0.077 Uiso 1 1 calc R U . . .
C4 C 0.0517(7) 0.5428(3) 0.7852(3) 0.0580(19) Uani 1 1 d . . . . .
C5 C 0.0431(7) 0.5881(3) 0.8121(2) 0.0523(17) Uani 1 1 d . . . . .
C6 C 0.1325(7) 0.6057(3) 0.8424(2) 0.0514(17) Uani 1 1 d . . . . .
C7 C 0.1190(7) 0.6504(3) 0.8716(2) 0.0589(19) Uani 1 1 d . . . . .
H7 H 0.051218 0.673921 0.871666 0.071 Uiso 1 1 calc R U . . .
C8 C 0.2209(7) 0.6523(3) 0.8984(2) 0.0565(18) Uani 1 1 d . . . . .
H8 H 0.236040 0.677332 0.920433 0.068 Uiso 1 1 calc R U . . .
C9 C 0.3030(7) 0.6089(3) 0.8875(2) 0.0510(17) Uani 1 1 d . . . . .
C10 C 0.4141(7) 0.5949(3) 0.9090(2) 0.0544(18) Uani 1 1 d . . . . .
C11 C 0.4939(7) 0.5514(3) 0.8999(2) 0.0557(18) Uani 1 1 d . . . . .
C12 C 0.6095(8) 0.5381(4) 0.9208(3) 0.071(2) Uani 1 1 d . . . . .
H12 H 0.648099 0.556294 0.944092 0.086 Uiso 1 1 calc R U . . .
C13 C 0.6560(7) 0.4929(4) 0.9003(3) 0.070(2) Uani 1 1 d . . . . .
H13 H 0.731314 0.475535 0.907380 0.084 Uiso 1 1 calc R U . . .
C14 C 0.5688(6) 0.4784(3) 0.8671(2) 0.0514(17) Uani 1 1 d . . . . .
C15 C 0.5757(6) 0.4330(3) 0.8401(2) 0.0562(19) Uani 1 1 d . . . . .
C16 C 0.4842(7) 0.4158(3) 0.8094(2) 0.0552(18) Uani 1 1 d . . . . .
C17 C 0.4972(8) 0.3690(4) 0.7812(3) 0.069(2) Uani 1 1 d . . . . .
H17 H 0.565248 0.345642 0.780762 0.083 Uiso 1 1 calc R U . . .
C18 C 0.3933(8) 0.3665(4) 0.7564(3) 0.075(2) Uani 1 1 d . . . . .
H18 H 0.374582 0.339810 0.736025 0.090 Uiso 1 1 calc R U . . .
C19 C 0.3126(7) 0.4117(3) 0.7656(3) 0.0591(19) Uani 1 1 d . . . . .
C20 C 0.1995(7) 0.4244(3) 0.7439(3) 0.0585(19) Uani 1 1 d . . . . .
C21 C -0.0792(7) 0.6195(3) 0.8105(3) 0.0588(19) Uani 1 1 d . . . . .
C22 C -0.1649(8) 0.6102(4) 0.8410(3) 0.091(3) Uani 1 1 d . . . . .
H22 H -0.150823 0.583007 0.861376 0.109 Uiso 1 1 calc R U . . .
C23 C -0.2717(10) 0.6405(5) 0.8420(4) 0.105(4) Uani 1 1 d . . . . .
H23 H -0.331803 0.632963 0.862037 0.126 Uiso 1 1 calc R U . . .
C24 C -0.2899(7) 0.6826(4) 0.8129(3) 0.068(2) Uani 1 1 d . . . . .
C25 C -0.2075(7) 0.6910(4) 0.7818(3) 0.070(2) Uani 1 1 d . . . . .
H25 H -0.220967 0.718127 0.761388 0.085 Uiso 1 1 calc R U . . .
C26 C -0.1012(7) 0.6581(4) 0.7806(3) 0.069(2) Uani 1 1 d . . . . .
H26 H -0.044902 0.663002 0.758812 0.083 Uiso 1 1 calc R U . . .
C27 C 0.4551(7) 0.6275(3) 0.9484(2) 0.0569(18) Uani 1 1 d . . . . .
C28 C 0.4461(9) 0.6071(4) 0.9903(3) 0.075(2) Uani 1 1 d . . . . .
H28 H 0.413947 0.572726 0.993848 0.090 Uiso 1 1 calc R U . . .
C29 C 0.4824(9) 0.6357(4) 1.0260(3) 0.077(3) Uani 1 1 d . . . . .
H29 H 0.477003 0.620707 1.053523 0.092 Uiso 1 1 calc R U . . .
C30 C 0.5276(8) 0.6870(3) 1.0213(3) 0.064(2) Uani 1 1 d . . . . .
C31 C 0.5396(9) 0.7088(4) 0.9812(3) 0.079(3) Uani 1 1 d . . . . .
H31 H 0.574142 0.742881 0.978256 0.095 Uiso 1 1 calc R U . . .
C32 C 0.4994(9) 0.6794(4) 0.9443(3) 0.078(2) Uani 1 1 d . . . . .
H32 H 0.502560 0.694854 0.916922 0.093 Uiso 1 1 calc R U . . .
C33 C 0.6979(7) 0.4033(3) 0.8435(3) 0.0592(19) Uani 1 1 d . . . . .
C34 C 0.7066(8) 0.3532(4) 0.8628(3) 0.073(2) Uani 1 1 d . . . . .
H34 H 0.635515 0.337228 0.873591 0.088 Uiso 1 1 calc R U . . .
C35 C 0.8214(9) 0.3264(4) 0.8660(3) 0.080(3) Uani 1 1 d . . . . .
H35 H 0.827535 0.293774 0.880689 0.096 Uiso 1 1 calc R U . . .
C36 C 0.9223(8) 0.3469(4) 0.8484(3) 0.072(2) Uani 1 1 d . . . . .
C37 C 0.9170(8) 0.3962(4) 0.8289(4) 0.092(3) Uani 1 1 d . . . . .
H37 H 0.988161 0.410348 0.816782 0.110 Uiso 1 1 calc R U . . .
C38 C 0.8062(8) 0.4251(4) 0.8271(3) 0.081(3) Uani 1 1 d . . . . .
H38 H 0.804090 0.459242 0.814842 0.097 Uiso 1 1 calc R U . . .
C39 C 0.1579(7) 0.3900(3) 0.7073(3) 0.0596(19) Uani 1 1 d . . . . .
C40 C 0.1640(11) 0.4101(4) 0.6647(3) 0.088(3) Uani 1 1 d . . . . .
H40 H 0.189651 0.445282 0.660148 0.105 Uiso 1 1 calc R U . . .
C41 C 0.1316(11) 0.3774(4) 0.6293(3) 0.093(3) Uani 1 1 d . . . . .
H41 H 0.139558 0.389831 0.601165 0.111 Uiso 1 1 calc R U . . .
C42 C 0.0880(7) 0.3267(3) 0.6366(3) 0.062(2) Uani 1 1 d . . . . .
C43 C 0.0774(8) 0.3072(4) 0.6776(3) 0.071(2) Uani 1 1 d . . . . .
H43 H 0.047770 0.272610 0.682145 0.085 Uiso 1 1 calc R U . . .
C44 C 0.1116(8) 0.3399(4) 0.7121(3) 0.075(3) Uani 1 1 d . . . . .
H44 H 0.102331 0.326945 0.740071 0.090 Uiso 1 1 calc R U . . .
C45 C 0.2352(8) 0.4423(4) 0.8999(4) 0.081(3) Uani 1 1 d . . . . .
C46 C 0.1393(9) 0.4290(5) 0.9340(3) 0.082(3) Uani 1 1 d . . . . .
C47 C 0.0327(13) 0.4565(7) 0.9398(4) 0.131(5) Uani 1 1 d . . . . .
C48 C -0.0477(12) 0.4392(11) 0.9696(5) 0.189(10) Uani 1 1 d . . . . .
C49 C -0.0258(19) 0.3959(14) 0.9953(6) 0.208(13) Uani 1 1 d . . . . .
C50 C 0.079(3) 0.3694(9) 0.9914(6) 0.191(9) Uani 1 1 d . . . . .
C51 C 0.1666(14) 0.3874(7) 0.9611(5) 0.167(7) Uani 1 1 d . . . . .
H51 H 0.243908 0.370316 0.959912 0.200 Uiso 1 1 calc R U . . .
C52 C 0.3872(8) 0.5864(4) 0.7541(3) 0.066(2) Uani 1 1 d . . . . .
C53 C 0.4919(8) 0.6011(4) 0.7245(3) 0.070(2) Uani 1 1 d . . . . .
C54 C 0.5750(11) 0.5665(5) 0.7091(4) 0.094(3) Uani 1 1 d . . . . .
C55 C 0.6675(11) 0.5822(7) 0.6813(4) 0.108(4) Uani 1 1 d . . . . .
C56 C 0.6781(12) 0.6345(7) 0.6701(3) 0.112(5) Uani 1 1 d . . . . .
C57 C 0.5963(12) 0.6712(6) 0.6882(4) 0.103(4) Uani 1 1 d . . . . .
C58 C 0.5039(10) 0.6561(4) 0.7136(3) 0.083(3) Uani 1 1 d . . . . .
H58 H 0.448426 0.681455 0.723905 0.099 Uiso 1 1 calc R U . . .
Sn61 Sn 0.500000 0.500000 0.500000 0.04173(18) Uani 1 2 d S . P . .
N61 N 0.3371(5) 0.5039(2) 0.45971(18) 0.0468(13) Uani 1 1 d . . . . .
N62 N 0.4419(5) 0.4267(2) 0.52474(17) 0.0449(13) Uani 1 1 d . . . . .
O61 O 0.3967(5) 0.5376(2) 0.54676(17) 0.0568(12) Uani 1 1 d . . . . .
O62 O 0.5238(9) 0.5983(4) 0.5764(3) 0.128(3) Uani 1 1 d . . . . .
F61 F 0.2077(8) 0.5103(4) 0.5955(3) 0.147(3) Uani 1 1 d . . . . .
F62 F 0.0406(8) 0.5463(6) 0.6495(3) 0.197(5) Uani 1 1 d . . . . .
F63 F 0.0541(10) 0.6424(7) 0.6835(3) 0.254(8) Uani 1 1 d . . . . .
F64 F 0.2532(16) 0.7083(4) 0.6632(4) 0.261(8) Uani 1 1 d . . . . .
I61 I -0.25051(7) 0.27382(4) 0.47894(2) 0.1126(3) Uani 1 1 d . . . . .
I62 I 0.79002(6) 0.26788(3) 0.74175(2) 0.0813(2) Uani 1 1 d . . . . .
C61 C 0.3072(6) 0.5438(3) 0.4304(2) 0.0485(16) Uani 1 1 d . . . . .
C62 C 0.1851(7) 0.5324(4) 0.4119(3) 0.063(2) Uani 1 1 d . . . . .
H62 H 0.140869 0.553085 0.391225 0.075 Uiso 1 1 calc R U . . .
C63 C 0.1455(7) 0.4863(3) 0.4297(3) 0.061(2) Uani 1 1 d . . . . .
H63 H 0.069250 0.469360 0.423293 0.074 Uiso 1 1 calc R U . . .
C64 C 0.2408(6) 0.4681(3) 0.4601(2) 0.0491(16) Uani 1 1 d . . . . .
C65 C 0.2353(7) 0.4209(3) 0.4850(2) 0.0491(16) Uani 1 1 d . . . . .
C66 C 0.3317(6) 0.4022(3) 0.5140(2) 0.0484(16) Uani 1 1 d . . . . .
C67 C 0.3219(8) 0.3547(3) 0.5412(3) 0.064(2) Uani 1 1 d . . . . .
H67 H 0.255906 0.330255 0.540743 0.076 Uiso 1 1 calc R U . . .
C68 C 0.4263(7) 0.3530(3) 0.5670(3) 0.060(2) Uani 1 1 d . . . . .
H68 H 0.445765 0.326360 0.587353 0.073 Uiso 1 1 calc R U . . .
C69 C 0.5030(7) 0.3986(3) 0.5583(2) 0.0518(17) Uani 1 1 d . . . . .
C70 C 0.6187(7) 0.4117(3) 0.5793(2) 0.0498(17) Uani 1 1 d . . . . .
C71 C 0.1195(6) 0.3871(3) 0.4802(2) 0.0510(17) Uani 1 1 d . . . . .
C72 C 0.0099(7) 0.4056(4) 0.4975(3) 0.064(2) Uani 1 1 d . . . . .
H72 H 0.007868 0.439411 0.510365 0.077 Uiso 1 1 calc R U . . .
C73 C -0.0986(8) 0.3732(5) 0.4955(3) 0.081(3) Uani 1 1 d . . . . .
H73 H -0.172509 0.385176 0.507183 0.097 Uiso 1 1 calc R U . . .
C74 C -0.0936(8) 0.3240(4) 0.4763(3) 0.068(2) Uani 1 1 d . . . . .
C75 C 0.0123(9) 0.3057(4) 0.4573(3) 0.078(3) Uani 1 1 d . . . . .
H75 H 0.013167 0.272556 0.443331 0.094 Uiso 1 1 calc R U . . .
C76 C 0.1204(8) 0.3389(4) 0.4598(3) 0.068(2) Uani 1 1 d . . . . .
H76 H 0.193252 0.327464 0.447108 0.082 Uiso 1 1 calc R U . . .
C77 C 0.6608(6) 0.3775(3) 0.6167(2) 0.0491(16) Uani 1 1 d . . . . .
C78 C 0.6713(9) 0.4000(3) 0.6584(3) 0.068(2) Uani 1 1 d . . . . .
H78 H 0.653139 0.436124 0.662442 0.082 Uiso 1 1 calc R U . . .
C79 C 0.7092(9) 0.3679(4) 0.6939(3) 0.072(2) Uani 1 1 d . . . . .
H79 H 0.715304 0.382582 0.721652 0.087 Uiso 1 1 calc R U . . .
C80 C 0.7365(7) 0.3158(3) 0.6878(3) 0.0570(19) Uani 1 1 d . . . . .
C81 C 0.7346(7) 0.2936(3) 0.6476(3) 0.062(2) Uani 1 1 d . . . . .
H81 H 0.759212 0.258059 0.643945 0.075 Uiso 1 1 calc R U . . .
C82 C 0.6954(8) 0.3246(3) 0.6118(3) 0.061(2) Uani 1 1 d . . . . .
H82 H 0.692630 0.309241 0.584275 0.074 Uiso 1 1 calc R U . . .
C83 C 0.4223(9) 0.5732(5) 0.5724(3) 0.082(3) Uani 1 1 d . . . . .
C84 C 0.3198(11) 0.5895(5) 0.6025(3) 0.084(3) Uani 1 1 d . . . . .
C85 C 0.2168(14) 0.5611(5) 0.6126(4) 0.099(4) Uani 1 1 d . . . . .
C86 C 0.1336(10) 0.5801(8) 0.6391(4) 0.116(5) Uani 1 1 d . . . . .
C87 C 0.1447(16) 0.6272(11) 0.6567(4) 0.142(9) Uani 1 1 d . . . . .
C88 C 0.2394(19) 0.6588(6) 0.6470(5) 0.129(6) Uani 1 1 d . . . . .
C89 C 0.3306(12) 0.6415(6) 0.6189(4) 0.103(4) Uani 1 1 d . . . . .
H89 H 0.396106 0.663880 0.611522 0.123 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'
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'
F F 0.0171 0.0103 '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'
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
_geom_angle_publ_flag
O3 Sn1 N3 85.9(2) . . ?
O3 Sn1 N1 93.5(2) . . ?
N3 Sn1 N1 179.4(2) . . ?
O3 Sn1 O1 179.6(2) . . ?
N3 Sn1 O1 94.4(2) . . ?
N1 Sn1 O1 86.2(2) . . ?
O3 Sn1 N4 87.3(2) . . ?
N3 Sn1 N4 90.0(2) . . ?
N1 Sn1 N4 89.9(2) . . ?
O1 Sn1 N4 93.1(2) . . ?
O3 Sn1 N2 94.0(2) . . ?
N3 Sn1 N2 89.5(2) . . ?
N1 Sn1 N2 90.6(2) . . ?
O1 Sn1 N2 85.7(2) . . ?
N4 Sn1 N2 178.6(2) . . ?
C1 N1 C4 108.1(6) . . ?
C1 N1 Sn1 127.2(5) . . ?
C4 N1 Sn1 124.5(5) . . ?
C6 N2 C9 109.3(6) . . ?
C6 N2 Sn1 124.5(5) . . ?
C9 N2 Sn1 125.7(5) . . ?
C14 N3 C11 107.5(6) . . ?
C14 N3 Sn1 125.8(5) . . ?
C11 N3 Sn1 126.7(5) . . ?
C16 N4 C19 109.6(6) . . ?
C16 N4 Sn1 125.3(5) . . ?
C19 N4 Sn1 124.3(5) . . ?
C45 O1 Sn1 128.1(6) . . ?
C52 O3 Sn1 129.9(5) . . ?
N1 C1 C2 109.3(7) . . ?
N1 C1 C20 124.9(7) . . ?
C2 C1 C20 125.7(7) . . ?
C3 C2 C1 107.7(7) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
C2 C3 C4 107.2(7) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C5 126.6(7) . . ?
N1 C4 C3 107.6(7) . . ?
C5 C4 C3 125.8(7) . . ?
C6 C5 C4 126.5(7) . . ?
C6 C5 C21 115.3(7) . . ?
C4 C5 C21 118.1(7) . . ?
N2 C6 C5 127.0(7) . . ?
N2 C6 C7 107.1(6) . . ?
C5 C6 C7 125.7(7) . . ?
C8 C7 C6 108.2(7) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
C7 C8 C9 108.4(7) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
N2 C9 C10 126.3(7) . . ?
N2 C9 C8 107.0(7) . . ?
C10 C9 C8 126.6(7) . . ?
C9 C10 C11 127.7(7) . . ?
C9 C10 C27 117.7(6) . . ?
C11 C10 C27 114.6(7) . . ?
N3 C11 C12 108.3(7) . . ?
N3 C11 C10 123.8(7) . . ?
C12 C11 C10 127.9(7) . . ?
C13 C12 C11 107.8(7) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
C12 C13 C14 107.6(7) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 H13 126.2 . . ?
N3 C14 C13 108.8(7) . . ?
N3 C14 C15 125.0(6) . . ?
C13 C14 C15 126.1(7) . . ?
C16 C15 C14 126.4(7) . . ?
C16 C15 C33 118.5(7) . . ?
C14 C15 C33 115.0(6) . . ?
N4 C16 C15 127.3(7) . . ?
N4 C16 C17 108.3(7) . . ?
C15 C16 C17 124.4(7) . . ?
C18 C17 C16 106.4(7) . . ?
C18 C17 H17 126.8 . . ?
C16 C17 H17 126.8 . . ?
C17 C18 C19 109.9(8) . . ?
C17 C18 H18 125.0 . . ?
C19 C18 H18 125.0 . . ?
N4 C19 C20 128.2(7) . . ?
N4 C19 C18 105.6(7) . . ?
C20 C19 C18 126.2(7) . . ?
C19 C20 C1 125.1(7) . . ?
C19 C20 C39 117.6(7) . . ?
C1 C20 C39 117.2(7) . . ?
C26 C21 C22 119.6(7) . . ?
C26 C21 C5 121.0(7) . . ?
C22 C21 C5 119.4(7) . . ?
C21 C22 C23 120.4(9) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 119.7(9) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 120.0(8) . . ?
C25 C24 I1 121.5(7) . . ?
C23 C24 I1 118.4(6) . . ?
C24 C25 C26 118.9(8) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C21 C26 C25 121.2(7) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C32 C27 C28 117.5(8) . . ?
C32 C27 C10 121.0(7) . . ?
C28 C27 C10 121.4(7) . . ?
C29 C28 C27 122.3(9) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C30 119.4(8) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 120.9(8) . . ?
C31 C30 I2 119.2(7) . . ?
C29 C30 I2 119.9(6) . . ?
C30 C31 C32 119.4(9) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C27 C32 C31 120.4(8) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C38 117.8(7) . . ?
C34 C33 C15 121.0(7) . . ?
C38 C33 C15 121.2(8) . . ?
C33 C34 C35 120.2(9) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 120.8(9) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 120.5(8) . . ?
C35 C36 I3 120.9(7) . . ?
C37 C36 I3 118.6(7) . . ?
C36 C37 C38 120.2(8) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 120.4(9) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C44 C39 C40 117.4(8) . . ?
C44 C39 C20 123.6(8) . . ?
C40 C39 C20 118.9(8) . . ?
C41 C40 C39 120.2(9) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C42 C41 C40 119.1(9) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C41 C42 C43 121.5(8) . . ?
C41 C42 I4 119.9(6) . . ?
C43 C42 I4 118.6(6) . . ?
C42 C43 C44 118.5(8) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 H43 120.8 . . ?
C39 C44 C43 123.1(8) . . ?
C39 C44 H44 118.4 . . ?
C43 C44 H44 118.4 . . ?
O1 C45 O2 124.4(9) . . ?
O1 C45 C46 116.7(8) . . ?
O2 C45 C46 118.7(9) . . ?
C47 C46 C51 117.9(11) . . ?
C47 C46 C45 125.0(10) . . ?
C51 C46 C45 117.1(10) . . ?
C46 C47 F1 121.9(11) . . ?
C46 C47 C48 119.4(15) . . ?
F1 C47 C48 118.6(14) . . ?
C49 C48 C47 123.6(17) . . ?
C49 C48 F2 119.9(16) . . ?
C47 C48 F2 116(2) . . ?
F3 C49 C50 125(2) . . ?
F3 C49 C48 116(2) . . ?
C50 C49 C48 118.2(14) . . ?
F4 C50 C49 120(2) . . ?
F4 C50 C51 120(2) . . ?
C49 C50 C51 119.5(18) . . ?
C46 C51 C50 121.0(16) . . ?
C46 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
O4 C52 O3 126.7(8) . . ?
O4 C52 C53 120.0(8) . . ?
O3 C52 C53 113.3(7) . . ?
C54 C53 C58 117.9(9) . . ?
C54 C53 C52 125.1(9) . . ?
C58 C53 C52 116.9(9) . . ?
C53 C54 F5 121.2(9) . . ?
C53 C54 C55 122.6(12) . . ?
F5 C54 C55 116.1(11) . . ?
F6 C55 C56 119.5(12) . . ?
F6 C55 C54 120.7(14) . . ?
C56 C55 C54 119.8(12) . . ?
F7 C56 C55 120.3(16) . . ?
F7 C56 C57 122.0(15) . . ?
C55 C56 C57 117.8(10) . . ?
C58 C57 F8 121.0(14) . . ?
C58 C57 C56 122.7(12) . . ?
F8 C57 C56 116.2(12) . . ?
C57 C58 C53 119.1(11) . . ?
C57 C58 H58 120.5 . . ?
C53 C58 H58 120.5 . . ?
O61 Sn61 O61 180.0 3_666 . ?
O61 Sn61 N62 87.9(2) 3_666 3_666 ?
O61 Sn61 N62 92.1(2) . 3_666 ?
O61 Sn61 N62 92.1(2) 3_666 . ?
O61 Sn61 N62 87.9(2) . . ?
N62 Sn61 N62 180.0(3) 3_666 . ?
O61 Sn61 N61 86.5(2) 3_666 3_666 ?
O61 Sn61 N61 93.5(2) . 3_666 ?
N62 Sn61 N61 90.3(2) 3_666 3_666 ?
N62 Sn61 N61 89.7(2) . 3_666 ?
O61 Sn61 N61 93.5(2) 3_666 . ?
O61 Sn61 N61 86.5(2) . . ?
N62 Sn61 N61 89.7(2) 3_666 . ?
N62 Sn61 N61 90.3(2) . . ?
N61 Sn61 N61 180.0 3_666 . ?
C64 N61 C61 109.0(6) . . ?
C64 N61 Sn61 124.8(5) . . ?
C61 N61 Sn61 126.0(5) . . ?
C66 N62 C69 109.2(6) . . ?
C66 N62 Sn61 125.1(5) . . ?
C69 N62 Sn61 125.3(5) . . ?
C83 O61 Sn61 132.2(6) . . ?
N61 C61 C70 126.6(6) . 3_666 ?
N61 C61 C62 107.6(6) . . ?
C70 C61 C62 125.8(7) 3_666 . ?
C63 C62 C61 107.6(7) . . ?
C63 C62 H62 126.2 . . ?
C61 C62 H62 126.2 . . ?
C62 C63 C64 108.2(7) . . ?
C62 C63 H63 125.9 . . ?
C64 C63 H63 125.9 . . ?
N61 C64 C65 127.0(6) . . ?
N61 C64 C63 107.6(6) . . ?
C65 C64 C63 125.3(7) . . ?
C64 C65 C66 125.0(6) . . ?
C64 C65 C71 118.0(6) . . ?
C66 C65 C71 116.9(6) . . ?
N62 C66 C65 127.4(6) . . ?
N62 C66 C67 108.0(6) . . ?
C65 C66 C67 124.3(7) . . ?
C68 C67 C66 106.8(7) . . ?
C68 C67 H67 126.6 . . ?
C66 C67 H67 126.6 . . ?
C67 C68 C69 109.3(7) . . ?
C67 C68 H68 125.4 . . ?
C69 C68 H68 125.4 . . ?
N62 C69 C70 126.9(6) . . ?
N62 C69 C68 106.6(6) . . ?
C70 C69 C68 126.5(7) . . ?
C61 C70 C69 125.2(6) 3_666 . ?
C61 C70 C77 117.7(6) 3_666 . ?
C69 C70 C77 117.0(6) . . ?
C76 C71 C72 119.8(7) . . ?
C76 C71 C65 121.3(7) . . ?
C72 C71 C65 118.9(7) . . ?
C71 C72 C73 119.9(8) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C74 C73 C72 119.0(8) . . ?
C74 C73 H73 120.5 . . ?
C72 C73 H73 120.5 . . ?
C73 C74 C75 122.2(8) . . ?
C73 C74 I61 118.2(7) . . ?
C75 C74 I61 119.5(7) . . ?
C74 C75 C76 117.7(8) . . ?
C74 C75 H75 121.1 . . ?
C76 C75 H75 121.1 . . ?
C71 C76 C75 121.2(8) . . ?
C71 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
C82 C77 C78 117.9(7) . . ?
C82 C77 C70 122.5(7) . . ?
C78 C77 C70 119.6(7) . . ?
C79 C78 C77 120.0(8) . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C80 C79 C78 119.8(8) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C79 C80 C81 121.8(7) . . ?
C79 C80 I62 119.2(6) . . ?
C81 C80 I62 118.9(6) . . ?
C80 C81 C82 119.3(8) . . ?
C80 C81 H81 120.3 . . ?
C82 C81 H81 120.3 . . ?
C77 C82 C81 121.0(7) . . ?
C77 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
O61 C83 O62 126.8(10) . . ?
O61 C83 C84 116.5(9) . . ?
O62 C83 C84 116.7(11) . . ?
C85 C84 C89 117.1(10) . . ?
C85 C84 C83 127.9(12) . . ?
C89 C84 C83 114.8(12) . . ?
C86 C85 C84 122.0(12) . . ?
C86 C85 F61 122.0(15) . . ?
C84 C85 F61 115.9(13) . . ?
C87 C86 C85 122.2(14) . . ?
C87 C86 F62 121.2(17) . . ?
C85 C86 F62 116.4(18) . . ?
C86 C87 C88 119.9(12) . . ?
C86 C87 F63 117(2) . . ?
C88 C87 F63 123(2) . . ?
C87 C88 F64 122(2) . . ?
C87 C88 C89 121.1(13) . . ?
F64 C88 C89 117(2) . . ?
C84 C89 C88 117.6(13) . . ?
C84 C89 H89 121.2 . . ?
C88 C89 H89 121.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O3 2.077(5) . ?
Sn1 N3 2.077(6) . ?
Sn1 N1 2.083(6) . ?
Sn1 O1 2.086(5) . ?
Sn1 N4 2.086(6) . ?
Sn1 N2 2.086(6) . ?
N1 C1 1.363(9) . ?
N1 C4 1.371(9) . ?
N2 C6 1.373(9) . ?
N2 C9 1.375(9) . ?
N3 C14 1.388(8) . ?
N3 C11 1.395(9) . ?
N4 C16 1.344(9) . ?
N4 C19 1.383(10) . ?
O1 C45 1.212(11) . ?
O2 C45 1.235(11) . ?
O3 C52 1.257(9) . ?
O4 C52 1.202(10) . ?
F1 C47 1.347(16) . ?
F2 C48 1.39(2) . ?
F3 C49 1.299(16) . ?
F4 C50 1.28(2) . ?
F5 C54 1.349(13) . ?
F6 C55 1.320(14) . ?
F7 C56 1.317(12) . ?
F8 C57 1.372(13) . ?
I1 C24 2.093(7) . ?
I2 C30 2.103(8) . ?
I3 C36 2.095(8) . ?
I4 C42 2.105(8) . ?
C1 C2 1.406(11) . ?
C1 C20 1.434(11) . ?
C2 C3 1.358(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.442(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.406(11) . ?
C5 C6 1.376(11) . ?
C5 C21 1.520(10) . ?
C6 C7 1.441(10) . ?
C7 C8 1.338(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.440(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(10) . ?
C10 C11 1.413(11) . ?
C10 C27 1.509(10) . ?
C11 C12 1.404(11) . ?
C12 C13 1.391(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.401(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.405(11) . ?
C15 C16 1.397(11) . ?
C15 C33 1.497(10) . ?
C16 C17 1.463(11) . ?
C17 C18 1.319(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.452(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.391(11) . ?
C20 C39 1.468(10) . ?
C21 C26 1.342(11) . ?
C21 C22 1.361(11) . ?
C22 C23 1.367(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.344(11) . ?
C25 C26 1.400(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.381(12) . ?
C27 C28 1.396(11) . ?
C28 C29 1.351(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.376(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.361(13) . ?
C31 C32 1.404(13) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.383(12) . ?
C33 C38 1.391(11) . ?
C34 C35 1.394(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.327(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.366(13) . ?
C37 C38 1.382(12) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C44 1.350(12) . ?
C39 C40 1.412(12) . ?
C40 C41 1.390(13) . ?
C40 H40 0.9300 . ?
C41 C42 1.364(12) . ?
C41 H41 0.9300 . ?
C42 C43 1.364(12) . ?
C43 C44 1.376(12) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.535(13) . ?
C46 C47 1.346(16) . ?
C46 C51 1.353(16) . ?
C47 C48 1.354(19) . ?
C48 C49 1.35(3) . ?
C49 C50 1.31(3) . ?
C50 C51 1.42(2) . ?
C51 H51 0.9300 . ?
C52 C53 1.518(12) . ?
C53 C54 1.338(14) . ?
C53 C58 1.417(13) . ?
C54 C55 1.391(15) . ?
C55 C56 1.353(19) . ?
C56 C57 1.396(19) . ?
C57 C58 1.339(15) . ?
C58 H58 0.9300 . ?
Sn61 O61 2.075(5) 3_666 ?
Sn61 O61 2.076(5) . ?
Sn61 N62 2.081(5) 3_666 ?
Sn61 N62 2.081(5) . ?
Sn61 N61 2.093(6) 3_666 ?
Sn61 N61 2.093(6) . ?
N61 C64 1.360(9) . ?
N61 C61 1.369(9) . ?
N62 C66 1.352(9) . ?
N62 C69 1.387(9) . ?
O61 C83 1.210(12) . ?
O62 C83 1.250(12) . ?
F61 C85 1.370(14) . ?
F62 C86 1.349(16) . ?
F63 C87 1.353(13) . ?
F64 C88 1.334(16) . ?
I61 C74 2.093(8) . ?
I62 C80 2.104(7) . ?
C61 C70 1.400(10) 3_666 ?
C61 C62 1.427(11) . ?
C62 C63 1.347(11) . ?
C62 H62 0.9300 . ?
C63 C64 1.426(11) . ?
C63 H63 0.9300 . ?
C64 C65 1.406(10) . ?
C65 C66 1.411(10) . ?
C65 C71 1.496(10) . ?
C66 C67 1.454(10) . ?
C67 C68 1.340(11) . ?
C67 H67 0.9300 . ?
C68 C69 1.431(10) . ?
C68 H68 0.9300 . ?
C69 C70 1.407(10) . ?
C70 C77 1.484(9) . ?
C71 C76 1.353(11) . ?
C71 C72 1.385(10) . ?
C72 C73 1.410(12) . ?
C72 H72 0.9300 . ?
C73 C74 1.361(14) . ?
C73 H73 0.9300 . ?
C74 C75 1.373(13) . ?
C75 C76 1.418(11) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C82 1.379(11) . ?
C77 C78 1.402(11) . ?
C78 C79 1.401(11) . ?
C78 H78 0.9300 . ?
C79 C80 1.343(12) . ?
C79 H79 0.9300 . ?
C80 C81 1.356(11) . ?
C81 C82 1.395(11) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C83 C84 1.520(13) . ?
C84 C85 1.354(17) . ?
C84 C89 1.391(16) . ?
C85 C86 1.320(19) . ?
C86 C87 1.29(3) . ?
C87 C88 1.32(2) . ?
C88 C89 1.40(2) . ?
C89 H89 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 0.1(9) . . . . ?
Sn1 N1 C1 C2 175.4(5) . . . . ?
C4 N1 C1 C20 -177.3(7) . . . . ?
Sn1 N1 C1 C20 -2.0(11) . . . . ?
N1 C1 C2 C3 1.4(10) . . . . ?
C20 C1 C2 C3 178.8(8) . . . . ?
C1 C2 C3 C4 -2.2(10) . . . . ?
C1 N1 C4 C5 180.0(7) . . . . ?
Sn1 N1 C4 C5 4.5(11) . . . . ?
C1 N1 C4 C3 -1.5(8) . . . . ?
Sn1 N1 C4 C3 -177.0(5) . . . . ?
C2 C3 C4 N1 2.3(9) . . . . ?
C2 C3 C4 C5 -179.1(8) . . . . ?
N1 C4 C5 C6 -0.2(13) . . . . ?
C3 C4 C5 C6 -178.5(8) . . . . ?
N1 C4 C5 C21 -175.9(7) . . . . ?
C3 C4 C5 C21 5.8(12) . . . . ?
C9 N2 C6 C5 -174.1(7) . . . . ?
Sn1 N2 C6 C5 -2.5(11) . . . . ?
C9 N2 C6 C7 1.8(8) . . . . ?
Sn1 N2 C6 C7 173.5(5) . . . . ?
C4 C5 C6 N2 -0.9(13) . . . . ?
C21 C5 C6 N2 174.9(7) . . . . ?
C4 C5 C6 C7 -176.1(7) . . . . ?
C21 C5 C6 C7 -0.3(11) . . . . ?
N2 C6 C7 C8 -1.1(9) . . . . ?
C5 C6 C7 C8 174.9(7) . . . . ?
C6 C7 C8 C9 0.0(9) . . . . ?
C6 N2 C9 C10 175.3(7) . . . . ?
Sn1 N2 C9 C10 3.8(10) . . . . ?
C6 N2 C9 C8 -1.8(8) . . . . ?
Sn1 N2 C9 C8 -173.3(5) . . . . ?
C7 C8 C9 N2 1.1(9) . . . . ?
C7 C8 C9 C10 -176.0(7) . . . . ?
N2 C9 C10 C11 0.8(13) . . . . ?
C8 C9 C10 C11 177.5(7) . . . . ?
N2 C9 C10 C27 -175.9(7) . . . . ?
C8 C9 C10 C27 0.8(11) . . . . ?
C14 N3 C11 C12 -0.1(8) . . . . ?
Sn1 N3 C11 C12 177.7(5) . . . . ?
C14 N3 C11 C10 178.7(7) . . . . ?
Sn1 N3 C11 C10 -3.5(10) . . . . ?
C9 C10 C11 N3 -1.0(12) . . . . ?
C27 C10 C11 N3 175.8(7) . . . . ?
C9 C10 C11 C12 177.6(8) . . . . ?
C27 C10 C11 C12 -5.6(12) . . . . ?
N3 C11 C12 C13 0.2(10) . . . . ?
C10 C11 C12 C13 -178.5(8) . . . . ?
C11 C12 C13 C14 -0.3(10) . . . . ?
C11 N3 C14 C13 0.0(8) . . . . ?
Sn1 N3 C14 C13 -177.9(5) . . . . ?
C11 N3 C14 C15 176.1(7) . . . . ?
Sn1 N3 C14 C15 -1.7(10) . . . . ?
C12 C13 C14 N3 0.2(10) . . . . ?
C12 C13 C14 C15 -175.9(8) . . . . ?
N3 C14 C15 C16 -1.2(13) . . . . ?
C13 C14 C15 C16 174.3(8) . . . . ?
N3 C14 C15 C33 174.5(7) . . . . ?
C13 C14 C15 C33 -10.1(12) . . . . ?
C19 N4 C16 C15 175.8(8) . . . . ?
Sn1 N4 C16 C15 5.6(11) . . . . ?
C19 N4 C16 C17 -3.4(9) . . . . ?
Sn1 N4 C16 C17 -173.6(5) . . . . ?
C14 C15 C16 N4 -1.0(13) . . . . ?
C33 C15 C16 N4 -176.5(7) . . . . ?
C14 C15 C16 C17 178.1(8) . . . . ?
C33 C15 C16 C17 2.6(12) . . . . ?
N4 C16 C17 C18 0.4(10) . . . . ?
C15 C16 C17 C18 -178.8(8) . . . . ?
C16 C17 C18 C19 2.6(11) . . . . ?
C16 N4 C19 C20 -175.1(8) . . . . ?
Sn1 N4 C19 C20 -4.8(12) . . . . ?
C16 N4 C19 C18 4.9(9) . . . . ?
Sn1 N4 C19 C18 175.1(5) . . . . ?
C17 C18 C19 N4 -4.6(10) . . . . ?
C17 C18 C19 C20 175.3(9) . . . . ?
N4 C19 C20 C1 0.3(14) . . . . ?
C18 C19 C20 C1 -179.7(8) . . . . ?
N4 C19 C20 C39 178.4(8) . . . . ?
C18 C19 C20 C39 -1.5(13) . . . . ?
N1 C1 C20 C19 3.5(13) . . . . ?
C2 C1 C20 C19 -173.5(8) . . . . ?
N1 C1 C20 C39 -174.7(7) . . . . ?
C2 C1 C20 C39 8.3(12) . . . . ?
C6 C5 C21 C26 98.4(10) . . . . ?
C4 C5 C21 C26 -85.4(10) . . . . ?
C6 C5 C21 C22 -78.4(11) . . . . ?
C4 C5 C21 C22 97.8(10) . . . . ?
C26 C21 C22 C23 -1.4(17) . . . . ?
C5 C21 C22 C23 175.5(10) . . . . ?
C21 C22 C23 C24 -2.9(19) . . . . ?
C22 C23 C24 C25 5.0(18) . . . . ?
C22 C23 C24 I1 -175.0(10) . . . . ?
C23 C24 C25 C26 -2.7(15) . . . . ?
I1 C24 C25 C26 177.3(7) . . . . ?
C22 C21 C26 C25 3.7(15) . . . . ?
C5 C21 C26 C25 -173.2(8) . . . . ?
C24 C25 C26 C21 -1.6(14) . . . . ?
C9 C10 C27 C32 -72.5(10) . . . . ?
C11 C10 C27 C32 110.4(9) . . . . ?
C9 C10 C27 C28 105.5(9) . . . . ?
C11 C10 C27 C28 -71.7(10) . . . . ?
C32 C27 C28 C29 -2.1(14) . . . . ?
C10 C27 C28 C29 179.9(8) . . . . ?
C27 C28 C29 C30 1.4(15) . . . . ?
C28 C29 C30 C31 -2.0(14) . . . . ?
C28 C29 C30 I2 -179.5(7) . . . . ?
C29 C30 C31 C32 3.2(15) . . . . ?
I2 C30 C31 C32 -179.3(7) . . . . ?
C28 C27 C32 C31 3.3(14) . . . . ?
C10 C27 C32 C31 -178.7(8) . . . . ?
C30 C31 C32 C27 -3.9(15) . . . . ?
C16 C15 C33 C34 -74.6(11) . . . . ?
C14 C15 C33 C34 109.4(9) . . . . ?
C16 C15 C33 C38 104.8(10) . . . . ?
C14 C15 C33 C38 -71.2(10) . . . . ?
C38 C33 C34 C35 1.2(14) . . . . ?
C15 C33 C34 C35 -179.4(8) . . . . ?
C33 C34 C35 C36 -4.2(15) . . . . ?
C34 C35 C36 C37 3.7(16) . . . . ?
C34 C35 C36 I3 -175.5(7) . . . . ?
C35 C36 C37 C38 -0.3(17) . . . . ?
I3 C36 C37 C38 178.9(8) . . . . ?
C36 C37 C38 C33 -2.6(17) . . . . ?
C34 C33 C38 C37 2.1(15) . . . . ?
C15 C33 C38 C37 -177.3(9) . . . . ?
C19 C20 C39 C44 73.8(11) . . . . ?
C1 C20 C39 C44 -107.8(10) . . . . ?
C19 C20 C39 C40 -107.4(10) . . . . ?
C1 C20 C39 C40 70.9(11) . . . . ?
C44 C39 C40 C41 -4.6(15) . . . . ?
C20 C39 C40 C41 176.6(9) . . . . ?
C39 C40 C41 C42 3.3(17) . . . . ?
C40 C41 C42 C43 -1.1(16) . . . . ?
C40 C41 C42 I4 -178.3(8) . . . . ?
C41 C42 C43 C44 0.1(15) . . . . ?
I4 C42 C43 C44 177.4(7) . . . . ?
C40 C39 C44 C43 3.8(14) . . . . ?
C20 C39 C44 C43 -177.4(8) . . . . ?
C42 C43 C44 C39 -1.6(15) . . . . ?
Sn1 O1 C45 O2 -17.6(17) . . . . ?
Sn1 O1 C45 C46 167.7(6) . . . . ?
O1 C45 C46 C47 -15.4(18) . . . . ?
O2 C45 C46 C47 169.6(13) . . . . ?
O1 C45 C46 C51 166.7(13) . . . . ?
O2 C45 C46 C51 -8.3(19) . . . . ?
C51 C46 C47 F1 178.1(16) . . . . ?
C45 C46 C47 F1 0(2) . . . . ?
C51 C46 C47 C48 -5(2) . . . . ?
C45 C46 C47 C48 176.7(14) . . . . ?
C46 C47 C48 C49 2(3) . . . . ?
F1 C47 C48 C49 178(2) . . . . ?
C46 C47 C48 F2 175.3(15) . . . . ?
F1 C47 C48 F2 -8(3) . . . . ?
C47 C48 C49 F3 174(2) . . . . ?
F2 C48 C49 F3 1(3) . . . . ?
C47 C48 C49 C50 0(4) . . . . ?
F2 C48 C49 C50 -173(2) . . . . ?
F3 C49 C50 F4 6(5) . . . . ?
C48 C49 C50 F4 179(2) . . . . ?
F3 C49 C50 C51 -172(2) . . . . ?
C48 C49 C50 C51 1(4) . . . . ?
C47 C46 C51 C50 7(3) . . . . ?
C45 C46 C51 C50 -174.8(17) . . . . ?
F4 C50 C51 C46 177(2) . . . . ?
C49 C50 C51 C46 -5(4) . . . . ?
Sn1 O3 C52 O4 6.5(15) . . . . ?
Sn1 O3 C52 C53 -176.0(5) . . . . ?
O4 C52 C53 C54 -147.5(11) . . . . ?
O3 C52 C53 C54 34.9(14) . . . . ?
O4 C52 C53 C58 34.5(13) . . . . ?
O3 C52 C53 C58 -143.2(8) . . . . ?
C58 C53 C54 F5 -178.6(10) . . . . ?
C52 C53 C54 F5 3.4(17) . . . . ?
C58 C53 C54 C55 -3.3(16) . . . . ?
C52 C53 C54 C55 178.6(10) . . . . ?
C53 C54 C55 F6 -176.7(11) . . . . ?
F5 C54 C55 F6 -1.2(18) . . . . ?
C53 C54 C55 C56 2.2(19) . . . . ?
F5 C54 C55 C56 177.6(12) . . . . ?
F6 C55 C56 F7 -1.4(19) . . . . ?
C54 C55 C56 F7 179.8(11) . . . . ?
F6 C55 C56 C57 -179.4(11) . . . . ?
C54 C55 C56 C57 1.7(19) . . . . ?
F7 C56 C57 C58 177.5(10) . . . . ?
C55 C56 C57 C58 -4.5(19) . . . . ?
F7 C56 C57 F8 -1.4(17) . . . . ?
C55 C56 C57 F8 176.6(11) . . . . ?
F8 C57 C58 C53 -177.8(9) . . . . ?
C56 C57 C58 C53 3.3(17) . . . . ?
C54 C53 C58 C57 0.6(15) . . . . ?
C52 C53 C58 C57 178.8(9) . . . . ?
C64 N61 C61 C70 179.6(7) . . . 3_666 ?
Sn61 N61 C61 C70 2.5(10) . . . 3_666 ?
C64 N61 C61 C62 0.5(8) . . . . ?
Sn61 N61 C61 C62 -176.5(5) . . . . ?
N61 C61 C62 C63 -0.8(9) . . . . ?
C70 C61 C62 C63 -179.8(7) 3_666 . . . ?
C61 C62 C63 C64 0.7(9) . . . . ?
C61 N61 C64 C65 178.6(7) . . . . ?
Sn61 N61 C64 C65 -4.3(10) . . . . ?
C61 N61 C64 C63 -0.1(8) . . . . ?
Sn61 N61 C64 C63 177.0(5) . . . . ?
C62 C63 C64 N61 -0.4(9) . . . . ?
C62 C63 C64 C65 -179.1(7) . . . . ?
N61 C64 C65 C66 -0.6(12) . . . . ?
C63 C64 C65 C66 177.9(7) . . . . ?
N61 C64 C65 C71 -179.9(7) . . . . ?
C63 C64 C65 C71 -1.4(11) . . . . ?
C69 N62 C66 C65 172.5(7) . . . . ?
Sn61 N62 C66 C65 -0.7(10) . . . . ?
C69 N62 C66 C67 -1.6(8) . . . . ?
Sn61 N62 C66 C67 -174.8(5) . . . . ?
C64 C65 C66 N62 3.4(12) . . . . ?
C71 C65 C66 N62 -177.3(7) . . . . ?
C64 C65 C66 C67 176.6(7) . . . . ?
C71 C65 C66 C67 -4.1(11) . . . . ?
N62 C66 C67 C68 0.1(9) . . . . ?
C65 C66 C67 C68 -174.2(7) . . . . ?
C66 C67 C68 C69 1.3(10) . . . . ?
C66 N62 C69 C70 -178.5(7) . . . . ?
Sn61 N62 C69 C70 -5.3(10) . . . . ?
C66 N62 C69 C68 2.4(8) . . . . ?
Sn61 N62 C69 C68 175.5(5) . . . . ?
C67 C68 C69 N62 -2.3(9) . . . . ?
C67 C68 C69 C70 178.6(8) . . . . ?
N62 C69 C70 C61 -0.1(12) . . . 3_666 ?
C68 C69 C70 C61 178.9(7) . . . 3_666 ?
N62 C69 C70 C77 175.6(7) . . . . ?
C68 C69 C70 C77 -5.4(11) . . . . ?
C64 C65 C71 C76 108.6(9) . . . . ?
C66 C65 C71 C76 -70.7(10) . . . . ?
C64 C65 C71 C72 -72.0(9) . . . . ?
C66 C65 C71 C72 108.7(8) . . . . ?
C76 C71 C72 C73 3.0(12) . . . . ?
C65 C71 C72 C73 -176.5(7) . . . . ?
C71 C72 C73 C74 -0.4(13) . . . . ?
C72 C73 C74 C75 -2.3(14) . . . . ?
C72 C73 C74 I61 174.3(6) . . . . ?
C73 C74 C75 C76 2.4(14) . . . . ?
I61 C74 C75 C76 -174.2(7) . . . . ?
C72 C71 C76 C75 -2.9(13) . . . . ?
C65 C71 C76 C75 176.6(8) . . . . ?
C74 C75 C76 C71 0.2(14) . . . . ?
C61 C70 C77 C82 -115.9(8) 3_666 . . . ?
C69 C70 C77 C82 68.1(9) . . . . ?
C61 C70 C77 C78 61.3(10) 3_666 . . . ?
C69 C70 C77 C78 -114.7(8) . . . . ?
C82 C77 C78 C79 -3.6(12) . . . . ?
C70 C77 C78 C79 179.1(8) . . . . ?
C77 C78 C79 C80 0.7(14) . . . . ?
C78 C79 C80 C81 3.3(14) . . . . ?
C78 C79 C80 I62 -178.9(7) . . . . ?
C79 C80 C81 C82 -4.2(13) . . . . ?
I62 C80 C81 C82 177.9(6) . . . . ?
C78 C77 C82 C81 2.7(12) . . . . ?
C70 C77 C82 C81 179.9(7) . . . . ?
C80 C81 C82 C77 1.1(12) . . . . ?
Sn61 O61 C83 O62 1.6(17) . . . . ?
Sn61 O61 C83 C84 -179.1(6) . . . . ?
O61 C83 C84 C85 19.0(15) . . . . ?
O62 C83 C84 C85 -161.6(11) . . . . ?
O61 C83 C84 C89 -156.3(9) . . . . ?
O62 C83 C84 C89 23.1(14) . . . . ?
C89 C84 C85 C86 -4.2(17) . . . . ?
C83 C84 C85 C86 -179.4(10) . . . . ?
C89 C84 C85 F61 179.2(9) . . . . ?
C83 C84 C85 F61 4.0(16) . . . . ?
C84 C85 C86 C87 1(2) . . . . ?
F61 C85 C86 C87 177.1(13) . . . . ?
C84 C85 C86 F62 -174.7(11) . . . . ?
F61 C85 C86 F62 1.7(18) . . . . ?
C85 C86 C87 C88 2(2) . . . . ?
F62 C86 C87 C88 177.6(13) . . . . ?
C85 C86 C87 F63 -179.7(11) . . . . ?
F62 C86 C87 F63 -5(2) . . . . ?
C86 C87 C88 F64 177.9(12) . . . . ?
F63 C87 C88 F64 0(2) . . . . ?
C86 C87 C88 C89 -2(2) . . . . ?
F63 C87 C88 C89 -179.6(11) . . . . ?
C85 C84 C89 C88 4.5(15) . . . . ?
C83 C84 C89 C88 -179.7(9) . . . . ?
C87 C88 C89 C84 -1.6(19) . . . . ?
F64 C88 C89 C84 178.6(10) . . . . ?
