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#$Date: 2023-10-06 03:05:41 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/71/7247168.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_7247168
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            'C70 H50 F8 I4 N4 O4 Sn'
_chemical_formula_weight         1789.43
_chemical_name_common
2,3,5,6-tetrafluorobenzoate-tin-tetraiodoporphrin
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-26 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.773(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5029(3)
_cell_length_b                   19.5370(4)
_cell_length_c                   22.8054(4)
_cell_measurement_reflns_used    21781
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0480
_cell_measurement_theta_min      3.3620
_cell_volume                     6736.4(2)
_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  0.0302
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27805
_diffrn_reflns_point_group_measured_fraction_full 0.798
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.370
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.285
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.83892
_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    1.764
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 3075 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         9459
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0349
_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)+(0.0697P)²+0.7035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.599
_reflns_Friedel_fraction_full    0.598
_reflns_Friedel_fraction_max     0.598
_reflns_number_gt                8593
_reflns_number_total             9459
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00342f2.cif
_cod_data_source_block           shelx_CCDC5
_cod_depositor_comments
'Adding full bibliography for 7247163--7247169.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7247168
_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, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.50215(4) 0.63300(3) 0.50194(3) 0.03766(13) Uani 1 1 d . . . . .
F1 F 0.3073(5) 0.4907(4) 0.4127(3) 0.0868(18) Uani 1 1 d . . . . .
F2 F 0.2318(5) 0.3850(4) 0.3456(3) 0.095(2) Uani 1 1 d . . . . .
F3 F 0.3707(5) 0.4506(4) 0.1928(2) 0.097(2) Uani 1 1 d . . . . .
F4 F 0.4366(4) 0.5619(3) 0.2554(2) 0.0663(13) Uani 1 1 d . . . . .
F5 F 0.6966(5) 0.7819(4) 0.5964(3) 0.0902(19) Uani 1 1 d . . . . .
F6 F 0.7670(5) 0.8838(4) 0.6717(4) 0.113(3) Uani 1 1 d . . . . .
F7 F 0.6342(7) 0.7929(5) 0.8204(3) 0.126(3) Uani 1 1 d . . . . .
F8 F 0.5654(4) 0.6919(3) 0.7468(2) 0.0809(17) Uani 1 1 d . . . . .
I1 I 0.86663(6) 0.24798(5) 0.68822(6) 0.1193(4) Uani 1 1 d . . . . .
I2 I 1.01802(5) 0.84896(5) 0.39315(4) 0.0811(2) Uani 1 1 d . . . . .
I3 I 0.13898(7) 1.01464(6) 0.30597(5) 0.1238(4) Uani 1 1 d . . . . .
I4 I -0.01783(5) 0.41538(5) 0.60422(4) 0.0948(3) Uani 1 1 d . . . . .
N1 N 0.5276(4) 0.7215(3) 0.4574(3) 0.0428(16) Uani 1 1 d . . . . .
N2 N 0.3710(4) 0.6637(3) 0.4941(2) 0.0390(14) Uani 1 1 d . . . . .
N3 N 0.4768(4) 0.5429(3) 0.5452(3) 0.0415(15) Uani 1 1 d . . . . .
N4 N 0.6327(4) 0.6028(3) 0.5087(3) 0.0403(14) Uani 1 1 d . . . . .
O1 O 0.4655(4) 0.5753(3) 0.4233(2) 0.0486(13) Uani 1 1 d . . . . .
O2 O 0.3885(6) 0.6472(4) 0.3550(3) 0.085(3) Uani 1 1 d . . . . .
O3 O 0.5389(4) 0.6905(3) 0.5814(2) 0.0514(14) Uani 1 1 d . . . . .
O4 O 0.6209(7) 0.6172(4) 0.6453(3) 0.103(3) Uani 1 1 d . . . . .
C1 C 0.6078(5) 0.7409(4) 0.4463(3) 0.0436(18) Uani 1 1 d . . . . .
C2 C 0.5966(6) 0.8048(4) 0.4154(4) 0.052(2) Uani 1 1 d . . . . .
H2 H 0.639677 0.829030 0.401511 0.062 Uiso 1 1 calc R U . . .
C3 C 0.5106(7) 0.8234(5) 0.4102(4) 0.059(2) Uani 1 1 d . . . . .
H3 H 0.485355 0.863879 0.392908 0.071 Uiso 1 1 calc R U . . .
C4 C 0.4651(6) 0.7713(4) 0.4352(3) 0.0443(19) Uani 1 1 d . . . . .
C5 C 0.3763(5) 0.7706(4) 0.4377(4) 0.0433(19) Uani 1 1 d . . . . .
C6 C 0.3331(6) 0.7192(4) 0.4635(3) 0.0459(19) Uani 1 1 d . . . . .
C7 C 0.2402(6) 0.7176(4) 0.4615(4) 0.046(2) Uani 1 1 d . . . . .
H7 H 0.199380 0.750787 0.444265 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2220(6) 0.6605(5) 0.4887(4) 0.050(2) Uani 1 1 d . . . . .
H8 H 0.166487 0.646064 0.492876 0.061 Uiso 1 1 calc R U . . .
C9 C 0.3069(5) 0.6249(4) 0.5109(4) 0.043(2) Uani 1 1 d . . . . .
C10 C 0.3156(5) 0.5609(4) 0.5405(3) 0.0421(18) Uani 1 1 d . . . . .
C11 C 0.3968(5) 0.5250(4) 0.5572(3) 0.0411(18) Uani 1 1 d . . . . .
C12 C 0.4087(6) 0.4622(4) 0.5894(4) 0.049(2) Uani 1 1 d . . . . .
H12 H 0.365544 0.438475 0.603708 0.059 Uiso 1 1 calc R U . . .
C13 C 0.4940(6) 0.4433(4) 0.5957(4) 0.051(2) Uani 1 1 d . . . . .
H13 H 0.519760 0.403950 0.614822 0.061 Uiso 1 1 calc R U . . .
C14 C 0.5382(6) 0.4940(4) 0.5678(3) 0.0436(18) Uani 1 1 d . . . . .
C15 C 0.6269(5) 0.4943(4) 0.5643(4) 0.0455(19) Uani 1 1 d . . . . .
C16 C 0.6714(5) 0.5441(4) 0.5387(3) 0.0425(18) Uani 1 1 d . . . . .
C17 C 0.7629(6) 0.5461(5) 0.5378(4) 0.058(2) Uani 1 1 d . . . . .
H17 H 0.804475 0.512869 0.553764 0.069 Uiso 1 1 calc R U . . .
C18 C 0.7795(6) 0.6041(6) 0.5097(4) 0.054(2) Uani 1 1 d . . . . .
H18 H 0.834036 0.618035 0.503278 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6978(5) 0.6398(4) 0.4920(4) 0.043(2) Uani 1 1 d . . . . .
C20 C 0.6860(6) 0.7041(4) 0.4627(4) 0.0471(19) Uani 1 1 d . . . . .
C21 C 0.3203(6) 0.8288(5) 0.4058(4) 0.0458(19) Uani 1 1 d . . . . .
C22 C 0.2970(7) 0.8321(5) 0.3440(4) 0.060(2) Uani 1 1 d . . . . .
H22 H 0.316018 0.797938 0.321395 0.073 Uiso 1 1 calc R U . . .
C23 C 0.2469(7) 0.8843(6) 0.3153(5) 0.071(3) Uani 1 1 d . . . . .
H23 H 0.231869 0.885705 0.273488 0.085 Uiso 1 1 calc R U . . .
C24 C 0.2181(7) 0.9356(6) 0.3486(6) 0.076(3) Uani 1 1 d . . . . .
C25 C 0.2396(8) 0.9321(6) 0.4088(6) 0.079(3) Uani 1 1 d . . . . .
H25 H 0.218545 0.965297 0.431355 0.095 Uiso 1 1 calc R U . . .
C26 C 0.2924(7) 0.8801(6) 0.4380(5) 0.072(3) Uani 1 1 d . . . . .
H26 H 0.309195 0.879964 0.479734 0.086 Uiso 1 1 calc R U . . .
C27 C 0.2373(6) 0.5294(4) 0.5545(4) 0.0440(18) Uani 1 1 d . . . . .
C28 C 0.2053(6) 0.4677(5) 0.5274(4) 0.057(2) Uani 1 1 d . . . . .
H28 H 0.233200 0.447675 0.499481 0.069 Uiso 1 1 calc R U . . .
C29 C 0.1323(6) 0.4356(5) 0.5414(4) 0.060(2) Uani 1 1 d . . . . .
H29 H 0.111890 0.394298 0.523172 0.072 Uiso 1 1 calc R U . . .
C30 C 0.0913(6) 0.4643(5) 0.5814(5) 0.062(3) Uani 1 1 d . . . . .
C31 C 0.1188(6) 0.5254(6) 0.6082(5) 0.068(3) Uani 1 1 d . . . . .
H31 H 0.088792 0.545602 0.634827 0.081 Uiso 1 1 calc R U . . .
C32 C 0.1936(6) 0.5569(5) 0.5947(4) 0.056(2) Uani 1 1 d . . . . .
H32 H 0.213829 0.597782 0.613670 0.067 Uiso 1 1 calc R U . . .
C33 C 0.6819(6) 0.4356(5) 0.5938(4) 0.0484(19) Uani 1 1 d . . . . .
C34 C 0.6882(8) 0.3766(5) 0.5640(4) 0.075(3) Uani 1 1 d . . . . .
H34 H 0.658213 0.372775 0.524074 0.091 Uiso 1 1 calc R U . . .
C35 C 0.7373(10) 0.3224(6) 0.5907(5) 0.095(4) Uani 1 1 d . . . . .
H35 H 0.738209 0.281771 0.569613 0.114 Uiso 1 1 calc R U . . .
C36 C 0.7850(7) 0.3279(5) 0.6484(5) 0.064(3) Uani 1 1 d . . . . .
C37 C 0.7795(10) 0.3882(7) 0.6789(5) 0.103(5) Uani 1 1 d . . . . .
H37 H 0.809802 0.392687 0.718695 0.124 Uiso 1 1 calc R U . . .
C38 C 0.7302(9) 0.4408(6) 0.6508(5) 0.092(4) Uani 1 1 d . . . . .
H38 H 0.729489 0.481866 0.671415 0.110 Uiso 1 1 calc R U . . .
C39 C 0.7658(6) 0.7362(5) 0.4461(4) 0.0469(19) Uani 1 1 d . . . . .
C40 C 0.7935(8) 0.7181(6) 0.3962(5) 0.078(3) Uani 1 1 d . . . . .
H40 H 0.763091 0.684001 0.371558 0.094 Uiso 1 1 calc R U . . .
C41 C 0.8669(7) 0.7492(6) 0.3805(5) 0.075(3) Uani 1 1 d . . . . .
H41 H 0.884982 0.736239 0.345840 0.090 Uiso 1 1 calc R U . . .
C42 C 0.9106(6) 0.7986(5) 0.4172(4) 0.057(2) Uani 1 1 d . . . . .
C43 C 0.8842(7) 0.8183(6) 0.4676(5) 0.074(3) Uani 1 1 d . . . . .
H43 H 0.915357 0.851981 0.492386 0.089 Uiso 1 1 calc R U . . .
C44 C 0.8111(6) 0.7882(6) 0.4819(4) 0.067(3) Uani 1 1 d . . . . .
H44 H 0.791912 0.802790 0.515710 0.081 Uiso 1 1 calc R U . . .
C45 C 0.4125(6) 0.5913(5) 0.3727(4) 0.057(2) Uani 1 1 d . . . . .
C46 C 0.3747(5) 0.5285(4) 0.3367(3) 0.0450(19) Uani 1 1 d . . . . .
C47 C 0.3223(6) 0.4824(5) 0.3577(4) 0.056(2) Uani 1 1 d . . . . .
C48 C 0.2838(6) 0.4280(5) 0.3234(4) 0.061(2) Uani 1 1 d . . . . .
C49 C 0.3011(7) 0.4161(5) 0.2673(4) 0.069(3) Uani 1 1 d . . . . .
H49 H 0.277508 0.378306 0.244607 0.083 Uiso 1 1 calc R U . . .
C50 C 0.3529(7) 0.4607(5) 0.2467(4) 0.060(2) Uani 1 1 d . . . . .
C51 C 0.3889(5) 0.5177(5) 0.2799(3) 0.047(2) Uani 1 1 d . . . . .
C52 C 0.5941(6) 0.6743(5) 0.6298(4) 0.055(2) Uani 1 1 d . . . . .
C53 C 0.6286(5) 0.7340(5) 0.6698(4) 0.050(2) Uani 1 1 d . . . . .
C54 C 0.6793(6) 0.7851(5) 0.6514(4) 0.061(2) Uani 1 1 d . . . . .
C55 C 0.7158(8) 0.8363(7) 0.6914(5) 0.078(3) Uani 1 1 d . . . . .
C56 C 0.7039(9) 0.8405(7) 0.7461(5) 0.090(4) Uani 1 1 d . . . . .
H56 H 0.730767 0.874727 0.772182 0.108 Uiso 1 1 calc R U . . .
C57 C 0.6499(8) 0.7920(7) 0.7640(4) 0.082(3) Uani 1 1 d . . . . .
C58 C 0.6160(6) 0.7394(5) 0.7271(4) 0.057(2) Uani 1 1 d . . . . .
C59 C 0.9595(16) 0.4976(15) 0.7921(9) 0.277(17) Uani 1 1 d D U . . .
H59A H 0.955559 0.545639 0.801809 0.332 Uiso 1 1 calc R U . . .
H59B H 0.937260 0.492260 0.749078 0.332 Uiso 1 1 calc R U . . .
C60 C 0.9027(10) 0.4560(13) 0.8253(9) 0.192(10) Uani 1 1 d D U . . .
H60A H 0.842917 0.473964 0.815844 0.231 Uiso 1 1 calc R U . . .
H60B H 0.900404 0.408977 0.811305 0.231 Uiso 1 1 calc R U . . .
C61 C 0.9373(14) 0.4571(13) 0.8927(9) 0.219(12) Uani 1 1 d D U . . .
H61A H 0.929519 0.502643 0.907700 0.263 Uiso 1 1 calc R U . . .
H61B H 0.903112 0.425509 0.911230 0.263 Uiso 1 1 calc R U . . .
C62 C 1.0337(15) 0.4378(13) 0.9105(8) 0.237(13) Uani 1 1 d D U . . .
H62A H 1.039476 0.389137 0.903828 0.284 Uiso 1 1 calc R U . . .
H62B H 1.054982 0.446402 0.953130 0.284 Uiso 1 1 calc R U . . .
C63 C 1.0912(10) 0.4764(13) 0.8763(11) 0.198(10) Uani 1 1 d D U . . .
H63A H 1.150161 0.456760 0.885571 0.237 Uiso 1 1 calc R U . . .
H63B H 1.095981 0.523632 0.889658 0.237 Uiso 1 1 calc R U . . .
C64 C 1.0561(14) 0.4748(15) 0.8089(10) 0.247(15) Uani 1 1 d D U . . .
H64A H 1.061004 0.428681 0.794197 0.296 Uiso 1 1 calc R U . . .
H64B H 1.091463 0.504755 0.789750 0.296 Uiso 1 1 calc R U . . .
C65 C -0.046(2) 0.7362(18) 0.7410(14) 0.213(17) Uiso 0.70(2) 1 d D . P A 1
H65A H -0.031321 0.696823 0.767185 0.255 Uiso 0.70(2) 1 calc R U P A 1
H65B H -0.090743 0.762489 0.755281 0.255 Uiso 0.70(2) 1 calc R U P A 1
C66 C 0.035(2) 0.7799(16) 0.7448(15) 0.29(3) Uiso 0.70(2) 1 d D . P A 1
H66A H 0.061356 0.789705 0.786677 0.351 Uiso 0.70(2) 1 calc R U P A 1
H66B H 0.018327 0.823159 0.724582 0.351 Uiso 0.70(2) 1 calc R U P A 1
C67 C 0.1038(16) 0.7451(19) 0.7164(16) 0.27(3) Uiso 0.70(2) 1 d D . P A 1
H67A H 0.151996 0.776672 0.716181 0.327 Uiso 0.70(2) 1 calc R U P A 1
H67B H 0.127762 0.705776 0.740553 0.327 Uiso 0.70(2) 1 calc R U P A 1
C68 C 0.065(2) 0.7219(17) 0.6525(13) 0.205(17) Uiso 0.70(2) 1 d D . P A 1
H68A H 0.048994 0.761799 0.627051 0.246 Uiso 0.70(2) 1 calc R U P A 1
H68B H 0.108655 0.696152 0.637550 0.246 Uiso 0.70(2) 1 calc R U P A 1
C69 C -0.017(2) 0.6778(16) 0.6487(13) 0.25(2) Uiso 0.70(2) 1 d D . P A 1
H69A H 0.000365 0.634356 0.668384 0.300 Uiso 0.70(2) 1 calc R U P A 1
H69B H -0.043416 0.668514 0.606769 0.300 Uiso 0.70(2) 1 calc R U P A 1
C70 C -0.0853(15) 0.7116(19) 0.6777(16) 0.25(2) Uiso 0.70(2) 1 d D . P A 1
H70A H -0.111136 0.750176 0.653266 0.299 Uiso 0.70(2) 1 calc R U P A 1
H70B H -0.132330 0.679099 0.678732 0.299 Uiso 0.70(2) 1 calc R U P A 1
C65A C -0.045(4) 0.782(2) 0.671(3) 0.17(3) Uiso 0.30(2) 1 d D . P A 2
H65C H -0.079176 0.791901 0.700454 0.202 Uiso 0.30(2) 1 calc R U P A 2
H65D H -0.056131 0.817314 0.640476 0.202 Uiso 0.30(2) 1 calc R U P A 2
C67A C 0.076(4) 0.722(3) 0.745(3) 0.23(5) Uiso 0.30(2) 1 d D . P A 2
H67C H 0.139798 0.720960 0.760321 0.282 Uiso 0.30(2) 1 calc R U P A 2
H67D H 0.048688 0.729401 0.778727 0.282 Uiso 0.30(2) 1 calc R U P A 2
C68A C 0.046(4) 0.654(2) 0.716(3) 0.20(4) Uiso 0.30(2) 1 d D . P A 2
H68C H 0.057117 0.618025 0.746226 0.240 Uiso 0.30(2) 1 calc R U P A 2
H68D H 0.080071 0.643059 0.686111 0.240 Uiso 0.30(2) 1 calc R U P A 2
C69A C -0.052(4) 0.654(2) 0.686(3) 0.22(4) Uiso 0.30(2) 1 d D . P A 2
H69C H -0.086523 0.658238 0.716237 0.267 Uiso 0.30(2) 1 calc R U P A 2
H69D H -0.067541 0.611236 0.664736 0.267 Uiso 0.30(2) 1 calc R U P A 2
C70A C -0.075(4) 0.713(3) 0.641(3) 0.20(4) Uiso 0.30(2) 1 d D . P A 2
H70C H -0.046672 0.705796 0.607917 0.236 Uiso 0.30(2) 1 calc R U P A 2
H70D H -0.138332 0.714246 0.625581 0.236 Uiso 0.30(2) 1 calc R U P A 2
C66A C 0.053(4) 0.781(2) 0.701(3) 0.21(4) Uiso 0.30(2) 1 d D . P A 2
H66C H 0.087486 0.777538 0.670440 0.253 Uiso 0.30(2) 1 calc R U P A 2
H66D H 0.068150 0.824012 0.722149 0.253 Uiso 0.30(2) 1 calc R 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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
N4 Sn1 N1 89.2(2) . . ?
N4 Sn1 O1 89.2(2) . . ?
N1 Sn1 O1 94.3(2) . . ?
N4 Sn1 N2 179.3(3) . . ?
N1 Sn1 N2 90.3(2) . . ?
O1 Sn1 N2 90.3(2) . . ?
N4 Sn1 N3 90.5(2) . . ?
N1 Sn1 N3 178.9(3) . . ?
O1 Sn1 N3 84.7(2) . . ?
N2 Sn1 N3 90.0(2) . . ?
N4 Sn1 O3 90.8(2) . . ?
N1 Sn1 O3 86.1(2) . . ?
O1 Sn1 O3 179.6(3) . . ?
N2 Sn1 O3 89.6(2) . . ?
N3 Sn1 O3 94.9(2) . . ?
C1 N1 C4 109.1(6) . . ?
C1 N1 Sn1 126.4(5) . . ?
C4 N1 Sn1 124.6(5) . . ?
C6 N2 C9 109.2(6) . . ?
C6 N2 Sn1 125.3(5) . . ?
C9 N2 Sn1 124.7(5) . . ?
C14 N3 C11 109.4(6) . . ?
C14 N3 Sn1 125.1(5) . . ?
C11 N3 Sn1 125.4(5) . . ?
C19 N4 C16 107.9(6) . . ?
C19 N4 Sn1 126.7(5) . . ?
C16 N4 Sn1 124.9(5) . . ?
C45 O1 Sn1 129.2(6) . . ?
C52 O3 Sn1 127.9(6) . . ?
N1 C1 C20 125.5(7) . . ?
N1 C1 C2 108.4(7) . . ?
C20 C1 C2 126.1(8) . . ?
C3 C2 C1 106.7(8) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
C2 C3 C4 109.6(8) . . ?
C2 C3 H3 125.2 . . ?
C4 C3 H3 125.2 . . ?
N1 C4 C5 126.5(7) . . ?
N1 C4 C3 106.2(8) . . ?
C5 C4 C3 127.3(8) . . ?
C4 C5 C6 126.3(7) . . ?
C4 C5 C21 116.1(7) . . ?
C6 C5 C21 117.5(7) . . ?
N2 C6 C5 126.6(8) . . ?
N2 C6 C7 108.6(7) . . ?
C5 C6 C7 124.9(8) . . ?
C8 C7 C6 108.5(8) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
C7 C8 C9 106.8(8) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
N2 C9 C10 128.6(7) . . ?
N2 C9 C8 106.9(7) . . ?
C10 C9 C8 124.4(8) . . ?
C9 C10 C11 123.5(7) . . ?
C9 C10 C27 118.8(7) . . ?
C11 C10 C27 117.8(7) . . ?
N3 C11 C10 127.5(7) . . ?
N3 C11 C12 107.6(7) . . ?
C10 C11 C12 124.9(7) . . ?
C13 C12 C11 107.6(8) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
C12 C13 C14 108.5(8) . . ?
C12 C13 H13 125.7 . . ?
C14 C13 H13 125.7 . . ?
N3 C14 C15 126.2(7) . . ?
N3 C14 C13 106.8(7) . . ?
C15 C14 C13 127.0(7) . . ?
C16 C15 C14 127.7(7) . . ?
C16 C15 C33 116.0(7) . . ?
C14 C15 C33 116.2(8) . . ?
C15 C16 N4 125.4(7) . . ?
C15 C16 C17 127.7(8) . . ?
N4 C16 C17 106.9(7) . . ?
C18 C17 C16 108.9(8) . . ?
C18 C17 H17 125.6 . . ?
C16 C17 H17 125.6 . . ?
C17 C18 C19 107.1(8) . . ?
C17 C18 H18 126.5 . . ?
C19 C18 H18 126.5 . . ?
N4 C19 C20 125.2(7) . . ?
N4 C19 C18 109.2(7) . . ?
C20 C19 C18 125.6(8) . . ?
C1 C20 C19 126.8(8) . . ?
C1 C20 C39 115.7(7) . . ?
C19 C20 C39 117.4(7) . . ?
C26 C21 C22 118.2(9) . . ?
C26 C21 C5 120.6(8) . . ?
C22 C21 C5 121.3(8) . . ?
C23 C22 C21 121.4(10) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 119.7(10) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 119.1(10) . . ?
C25 C24 I3 120.4(9) . . ?
C23 C24 I3 120.5(9) . . ?
C24 C25 C26 121.2(10) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 120.4(10) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C32 C27 C28 117.2(9) . . ?
C32 C27 C10 122.9(8) . . ?
C28 C27 C10 119.9(8) . . ?
C29 C28 C27 120.9(9) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 119.9(9) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 121.5(9) . . ?
C29 C30 I4 120.3(7) . . ?
C31 C30 I4 118.3(8) . . ?
C30 C31 C32 118.3(9) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
C27 C32 C31 122.2(9) . . ?
C27 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C34 C33 C38 117.4(9) . . ?
C34 C33 C15 121.6(8) . . ?
C38 C33 C15 120.9(8) . . ?
C33 C34 C35 122.1(10) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C36 C35 C34 119.9(11) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 118.3(9) . . ?
C35 C36 I1 120.5(8) . . ?
C37 C36 I1 121.2(8) . . ?
C38 C37 C36 120.1(10) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C33 C38 C37 122.0(11) . . ?
C33 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C40 C39 C44 118.2(9) . . ?
C40 C39 C20 122.2(8) . . ?
C44 C39 C20 119.5(8) . . ?
C39 C40 C41 121.9(9) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C42 C41 C40 118.2(9) . . ?
C42 C41 H41 120.9 . . ?
C40 C41 H41 120.9 . . ?
C41 C42 C43 121.4(9) . . ?
C41 C42 I2 119.2(7) . . ?
C43 C42 I2 119.4(7) . . ?
C42 C43 C44 119.8(10) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C39 120.4(9) . . ?
C43 C44 H44 119.8 . . ?
C39 C44 H44 119.8 . . ?
O2 C45 O1 127.6(9) . . ?
O2 C45 C46 120.0(8) . . ?
O1 C45 C46 112.2(8) . . ?
C47 C46 C51 117.3(8) . . ?
C47 C46 C45 121.9(8) . . ?
C51 C46 C45 120.7(8) . . ?
F1 C47 C46 119.3(8) . . ?
F1 C47 C48 119.0(9) . . ?
C46 C47 C48 121.7(8) . . ?
F2 C48 C47 119.4(9) . . ?
F2 C48 C49 120.0(9) . . ?
C47 C48 C49 120.5(9) . . ?
C50 C49 C48 118.1(9) . . ?
C50 C49 H49 121.0 . . ?
C48 C49 H49 121.0 . . ?
F3 C50 C49 119.4(8) . . ?
F3 C50 C51 118.6(9) . . ?
C49 C50 C51 121.9(8) . . ?
F4 C51 C46 120.7(8) . . ?
F4 C51 C50 118.9(7) . . ?
C46 C51 C50 120.4(8) . . ?
O4 C52 O3 126.8(9) . . ?
O4 C52 C53 118.8(8) . . ?
O3 C52 C53 114.4(8) . . ?
C58 C53 C54 116.2(9) . . ?
C58 C53 C52 122.2(9) . . ?
C54 C53 C52 121.5(8) . . ?
F5 C54 C55 120.9(10) . . ?
F5 C54 C53 119.4(9) . . ?
C55 C54 C53 119.6(9) . . ?
C56 C55 F6 119.3(11) . . ?
C56 C55 C54 123.5(12) . . ?
F6 C55 C54 117.2(11) . . ?
C55 C56 C57 117.5(11) . . ?
C55 C56 H56 121.2 . . ?
C57 C56 H56 121.2 . . ?
C58 C57 F7 118.0(12) . . ?
C58 C57 C56 120.7(10) . . ?
F7 C57 C56 121.1(11) . . ?
F8 C58 C57 119.0(9) . . ?
F8 C58 C53 118.7(8) . . ?
C57 C58 C53 122.2(10) . . ?
C60 C59 C64 111.3(9) . . ?
C60 C59 H59A 109.4 . . ?
C64 C59 H59A 109.4 . . ?
C60 C59 H59B 109.4 . . ?
C64 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C61 C60 C59 112.6(9) . . ?
C61 C60 H60A 109.1 . . ?
C59 C60 H60A 109.1 . . ?
C61 C60 H60B 109.1 . . ?
C59 C60 H60B 109.1 . . ?
H60A C60 H60B 107.8 . . ?
C62 C61 C60 112.2(9) . . ?
C62 C61 H61A 109.2 . . ?
C60 C61 H61A 109.2 . . ?
C62 C61 H61B 109.2 . . ?
C60 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C61 C62 C63 113.5(9) . . ?
C61 C62 H62A 108.9 . . ?
C63 C62 H62A 108.9 . . ?
C61 C62 H62B 108.9 . . ?
C63 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
C62 C63 C64 113.2(9) . . ?
C62 C63 H63A 108.9 . . ?
C64 C63 H63A 108.9 . . ?
C62 C63 H63B 108.9 . . ?
C64 C63 H63B 108.9 . . ?
H63A C63 H63B 107.8 . . ?
C63 C64 C59 111.3(9) . . ?
C63 C64 H64A 109.4 . . ?
C59 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
C59 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
C70 C65 C66 112.7(7) . . ?
C70 C65 H65A 109.1 . . ?
C66 C65 H65A 109.1 . . ?
C70 C65 H65B 109.1 . . ?
C66 C65 H65B 109.1 . . ?
H65A C65 H65B 107.8 . . ?
C65 C66 C67 112.1(7) . . ?
C65 C66 H66A 109.2 . . ?
C67 C66 H66A 109.2 . . ?
C65 C66 H66B 109.2 . . ?
C67 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C68 C67 C66 111.9(7) . . ?
C68 C67 H67A 109.2 . . ?
C66 C67 H67A 109.2 . . ?
C68 C67 H67B 109.2 . . ?
C66 C67 H67B 109.2 . . ?
H67A C67 H67B 107.9 . . ?
C69 C68 C67 112.1(7) . . ?
C69 C68 H68A 109.2 . . ?
C67 C68 H68A 109.2 . . ?
C69 C68 H68B 109.2 . . ?
C67 C68 H68B 109.2 . . ?
H68A C68 H68B 107.9 . . ?
C68 C69 C70 112.4(7) . . ?
C68 C69 H69A 109.1 . . ?
C70 C69 H69A 109.1 . . ?
C68 C69 H69B 109.1 . . ?
C70 C69 H69B 109.1 . . ?
H69A C69 H69B 107.9 . . ?
C65 C70 C69 112.6(7) . . ?
C65 C70 H70A 109.1 . . ?
C69 C70 H70A 109.1 . . ?
C65 C70 H70B 109.1 . . ?
C69 C70 H70B 109.1 . . ?
H70A C70 H70B 107.8 . . ?
C70A C65A C66A 111.8(10) . . ?
C70A C65A H65C 109.3 . . ?
C66A C65A H65C 109.3 . . ?
C70A C65A H65D 109.3 . . ?
C66A C65A H65D 109.3 . . ?
H65C C65A H65D 107.9 . . ?
C68A C67A C66A 111.9(10) . . ?
C68A C67A H67C 109.2 . . ?
C66A C67A H67C 109.2 . . ?
C68A C67A H67D 109.2 . . ?
C66A C67A H67D 109.2 . . ?
H67C C67A H67D 107.9 . . ?
C67A C68A C69A 111.8(10) . . ?
C67A C68A H68C 109.2 . . ?
C69A C68A H68C 109.2 . . ?
C67A C68A H68D 109.2 . . ?
C69A C68A H68D 109.2 . . ?
H68C C68A H68D 107.9 . . ?
C68A C69A C70A 111.6(10) . . ?
C68A C69A H69C 109.3 . . ?
C70A C69A H69C 109.3 . . ?
C68A C69A H69D 109.3 . . ?
C70A C69A H69D 109.3 . . ?
H69C C69A H69D 108.0 . . ?
C65A C70A C69A 111.6(10) . . ?
C65A C70A H70C 109.3 . . ?
C69A C70A H70C 109.3 . . ?
C65A C70A H70D 109.3 . . ?
C69A C70A H70D 109.3 . . ?
H70C C70A H70D 108.0 . . ?
C67A C66A C65A 111.8(10) . . ?
C67A C66A H66C 109.3 . . ?
C65A C66A H66C 109.3 . . ?
C67A C66A H66D 109.3 . . ?
C65A C66A H66D 109.3 . . ?
H66C C66A H66D 107.9 . . ?
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 N4 2.080(6) . ?
Sn1 N1 2.087(6) . ?
Sn1 O1 2.087(5) . ?
Sn1 N2 2.089(6) . ?
Sn1 N3 2.098(6) . ?
Sn1 O3 2.101(5) . ?
F1 C47 1.334(10) . ?
F2 C48 1.339(11) . ?
F3 C50 1.332(10) . ?
F4 C51 1.336(10) . ?
F5 C54 1.341(11) . ?
F6 C55 1.360(14) . ?
F7 C57 1.361(12) . ?
F8 C58 1.354(11) . ?
I1 C36 2.088(9) . ?
I2 C42 2.109(9) . ?
I3 C24 2.075(10) . ?
I4 C30 2.106(9) . ?
N1 C1 1.375(10) . ?
N1 C4 1.387(10) . ?
N2 C6 1.352(10) . ?
N2 C9 1.371(10) . ?
N3 C14 1.366(10) . ?
N3 C11 1.373(10) . ?
N4 C19 1.362(10) . ?
N4 C16 1.401(10) . ?
O1 C45 1.297(10) . ?
O2 C45 1.195(11) . ?
O3 C52 1.278(10) . ?
O4 C52 1.216(11) . ?
C1 C20 1.388(12) . ?
C1 C2 1.425(12) . ?
C2 C3 1.362(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.427(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(12) . ?
C5 C6 1.405(12) . ?
C5 C21 1.516(12) . ?
C6 C7 1.431(12) . ?
C7 C8 1.336(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.476(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.413(12) . ?
C10 C11 1.417(11) . ?
C10 C27 1.457(12) . ?
C11 C12 1.420(11) . ?
C12 C13 1.351(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.430(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(11) . ?
C15 C16 1.393(12) . ?
C15 C33 1.496(12) . ?
C16 C17 1.424(12) . ?
C17 C18 1.354(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.425(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.416(12) . ?
C20 C39 1.508(12) . ?
C21 C26 1.367(14) . ?
C21 C22 1.378(12) . ?
C22 C23 1.359(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.341(16) . ?
C25 C26 1.380(15) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.364(13) . ?
C27 C28 1.397(13) . ?
C28 C29 1.392(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.344(14) . ?
C29 H29 0.9300 . ?
C30 C31 1.365(14) . ?
C31 C32 1.406(13) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.353(13) . ?
C33 C38 1.353(14) . ?
C34 C35 1.366(15) . ?
C34 H34 0.9300 . ?
C35 C36 1.363(16) . ?
C35 H35 0.9300 . ?
C36 C37 1.379(17) . ?
C37 C38 1.355(16) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.349(14) . ?
C39 C44 1.393(13) . ?
C40 C41 1.404(15) . ?
C40 H40 0.9300 . ?
C41 C42 1.357(14) . ?
C41 H41 0.9300 . ?
C42 C43 1.359(14) . ?
C43 C44 1.378(14) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.521(13) . ?
C46 C47 1.369(13) . ?
C46 C51 1.377(12) . ?
C47 C48 1.376(13) . ?
C48 C49 1.383(14) . ?
C49 C50 1.337(14) . ?
C49 H49 0.9300 . ?
C50 C51 1.392(12) . ?
C52 C53 1.503(13) . ?
C53 C58 1.368(13) . ?
C53 C54 1.392(14) . ?
C54 C55 1.386(15) . ?
C55 C56 1.304(17) . ?
C56 C57 1.384(17) . ?
C56 H56 0.9300 . ?
C57 C58 1.360(15) . ?
C59 C60 1.517(9) . ?
C59 C64 1.528(9) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.513(9) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.507(9) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.510(9) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.513(9) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C70 1.515(7) . ?
C65 C66 1.515(7) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.521(7) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.519(7) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C69 1.517(7) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C70 1.518(7) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C65A C70A 1.521(9) . ?
C65A C66A 1.521(10) . ?
C65A H65C 0.9700 . ?
C65A H65D 0.9700 . ?
C67A C68A 1.520(9) . ?
C67A C66A 1.521(9) . ?
C67A H67C 0.9700 . ?
C67A H67D 0.9700 . ?
C68A C69A 1.522(10) . ?
C68A H68C 0.9700 . ?
C68A H68D 0.9700 . ?
C69A C70A 1.523(9) . ?
C69A H69C 0.9700 . ?
C69A H69D 0.9700 . ?
C70A H70C 0.9700 . ?
C70A H70D 0.9700 . ?
C66A H66C 0.9700 . ?
C66A H66D 0.9700 . ?
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 C20 179.3(8) . . . . ?
Sn1 N1 C1 C20 0.5(11) . . . . ?
C4 N1 C1 C2 -0.7(8) . . . . ?
Sn1 N1 C1 C2 -179.5(5) . . . . ?
N1 C1 C2 C3 1.7(10) . . . . ?
C20 C1 C2 C3 -178.2(8) . . . . ?
C1 C2 C3 C4 -2.1(10) . . . . ?
C1 N1 C4 C5 -180.0(8) . . . . ?
Sn1 N1 C4 C5 -1.1(11) . . . . ?
C1 N1 C4 C3 -0.6(8) . . . . ?
Sn1 N1 C4 C3 178.2(5) . . . . ?
C2 C3 C4 N1 1.8(10) . . . . ?
C2 C3 C4 C5 -178.9(8) . . . . ?
N1 C4 C5 C6 0.3(14) . . . . ?
C3 C4 C5 C6 -178.9(8) . . . . ?
N1 C4 C5 C21 -175.5(7) . . . . ?
C3 C4 C5 C21 5.3(13) . . . . ?
C9 N2 C6 C5 -178.6(8) . . . . ?
Sn1 N2 C6 C5 -8.1(11) . . . . ?
C9 N2 C6 C7 1.5(9) . . . . ?
Sn1 N2 C6 C7 172.0(5) . . . . ?
C4 C5 C6 N2 4.8(14) . . . . ?
C21 C5 C6 N2 -179.4(7) . . . . ?
C4 C5 C6 C7 -175.3(8) . . . . ?
C21 C5 C6 C7 0.4(12) . . . . ?
N2 C6 C7 C8 -2.2(10) . . . . ?
C5 C6 C7 C8 177.9(8) . . . . ?
C6 C7 C8 C9 1.9(10) . . . . ?
C6 N2 C9 C10 176.1(8) . . . . ?
Sn1 N2 C9 C10 5.5(11) . . . . ?
C6 N2 C9 C8 -0.3(9) . . . . ?
Sn1 N2 C9 C8 -170.9(5) . . . . ?
C7 C8 C9 N2 -1.0(9) . . . . ?
C7 C8 C9 C10 -177.6(8) . . . . ?
N2 C9 C10 C11 -1.0(13) . . . . ?
C8 C9 C10 C11 174.8(7) . . . . ?
N2 C9 C10 C27 179.3(8) . . . . ?
C8 C9 C10 C27 -4.8(12) . . . . ?
C14 N3 C11 C10 -178.7(7) . . . . ?
Sn1 N3 C11 C10 3.5(11) . . . . ?
C14 N3 C11 C12 0.7(8) . . . . ?
Sn1 N3 C11 C12 -177.2(5) . . . . ?
C9 C10 C11 N3 -3.9(12) . . . . ?
C27 C10 C11 N3 175.7(7) . . . . ?
C9 C10 C11 C12 176.8(8) . . . . ?
C27 C10 C11 C12 -3.5(11) . . . . ?
N3 C11 C12 C13 -0.7(9) . . . . ?
C10 C11 C12 C13 178.7(7) . . . . ?
C11 C12 C13 C14 0.4(9) . . . . ?
C11 N3 C14 C15 179.8(7) . . . . ?
Sn1 N3 C14 C15 -2.3(11) . . . . ?
C11 N3 C14 C13 -0.4(9) . . . . ?
Sn1 N3 C14 C13 177.5(5) . . . . ?
C12 C13 C14 N3 0.0(9) . . . . ?
C12 C13 C14 C15 179.8(8) . . . . ?
N3 C14 C15 C16 1.5(14) . . . . ?
C13 C14 C15 C16 -178.2(8) . . . . ?
N3 C14 C15 C33 178.6(7) . . . . ?
C13 C14 C15 C33 -1.1(12) . . . . ?
C14 C15 C16 N4 -3.3(14) . . . . ?
C33 C15 C16 N4 179.6(7) . . . . ?
C14 C15 C16 C17 176.6(9) . . . . ?
C33 C15 C16 C17 -0.6(13) . . . . ?
C19 N4 C16 C15 178.0(8) . . . . ?
Sn1 N4 C16 C15 5.5(11) . . . . ?
C19 N4 C16 C17 -1.9(9) . . . . ?
Sn1 N4 C16 C17 -174.3(5) . . . . ?
C15 C16 C17 C18 -178.4(9) . . . . ?
N4 C16 C17 C18 1.4(10) . . . . ?
C16 C17 C18 C19 -0.4(11) . . . . ?
C16 N4 C19 C20 -177.3(7) . . . . ?
Sn1 N4 C19 C20 -5.0(11) . . . . ?
C16 N4 C19 C18 1.7(9) . . . . ?
Sn1 N4 C19 C18 174.0(5) . . . . ?
C17 C18 C19 N4 -0.8(10) . . . . ?
C17 C18 C19 C20 178.2(8) . . . . ?
N1 C1 C20 C19 1.8(13) . . . . ?
C2 C1 C20 C19 -178.3(8) . . . . ?
N1 C1 C20 C39 -179.4(7) . . . . ?
C2 C1 C20 C39 0.6(12) . . . . ?
N4 C19 C20 C1 0.7(13) . . . . ?
C18 C19 C20 C1 -178.2(8) . . . . ?
N4 C19 C20 C39 -178.2(7) . . . . ?
C18 C19 C20 C39 3.0(12) . . . . ?
C4 C5 C21 C26 -106.8(11) . . . . ?
C6 C5 C21 C26 77.0(11) . . . . ?
C4 C5 C21 C22 72.4(11) . . . . ?
C6 C5 C21 C22 -103.8(10) . . . . ?
C26 C21 C22 C23 -0.8(15) . . . . ?
C5 C21 C22 C23 -180.0(10) . . . . ?
C21 C22 C23 C24 -0.1(17) . . . . ?
C22 C23 C24 C25 -0.8(18) . . . . ?
C22 C23 C24 I3 -178.6(8) . . . . ?
C23 C24 C25 C26 2.5(19) . . . . ?
I3 C24 C25 C26 -179.7(9) . . . . ?
C22 C21 C26 C25 2.5(16) . . . . ?
C5 C21 C26 C25 -178.3(10) . . . . ?
C24 C25 C26 C21 -3.4(19) . . . . ?
C9 C10 C27 C32 -66.1(11) . . . . ?
C11 C10 C27 C32 114.2(9) . . . . ?
C9 C10 C27 C28 115.4(9) . . . . ?
C11 C10 C27 C28 -64.2(10) . . . . ?
C32 C27 C28 C29 -0.6(13) . . . . ?
C10 C27 C28 C29 178.0(8) . . . . ?
C27 C28 C29 C30 0.4(14) . . . . ?
C28 C29 C30 C31 1.1(14) . . . . ?
C28 C29 C30 I4 -178.9(7) . . . . ?
C29 C30 C31 C32 -2.2(15) . . . . ?
I4 C30 C31 C32 177.8(7) . . . . ?
C28 C27 C32 C31 -0.6(13) . . . . ?
C10 C27 C32 C31 -179.1(9) . . . . ?
C30 C31 C32 C27 2.0(14) . . . . ?
C16 C15 C33 C34 -94.3(11) . . . . ?
C14 C15 C33 C34 88.2(12) . . . . ?
C16 C15 C33 C38 82.9(13) . . . . ?
C14 C15 C33 C38 -94.6(12) . . . . ?
C38 C33 C34 C35 3.5(19) . . . . ?
C15 C33 C34 C35 -179.2(11) . . . . ?
C33 C34 C35 C36 -3(2) . . . . ?
C34 C35 C36 C37 2(2) . . . . ?
C34 C35 C36 I1 -176.1(10) . . . . ?
C35 C36 C37 C38 -2(2) . . . . ?
I1 C36 C37 C38 176.1(12) . . . . ?
C34 C33 C38 C37 -4(2) . . . . ?
C15 C33 C38 C37 179.1(13) . . . . ?
C36 C37 C38 C33 3(2) . . . . ?
C1 C20 C39 C40 -97.6(11) . . . . ?
C19 C20 C39 C40 81.4(11) . . . . ?
C1 C20 C39 C44 80.0(10) . . . . ?
C19 C20 C39 C44 -101.0(10) . . . . ?
C44 C39 C40 C41 1.2(17) . . . . ?
C20 C39 C40 C41 178.8(11) . . . . ?
C39 C40 C41 C42 0(2) . . . . ?
C40 C41 C42 C43 -0.6(18) . . . . ?
C40 C41 C42 I2 -177.7(9) . . . . ?
C41 C42 C43 C44 -0.6(18) . . . . ?
I2 C42 C43 C44 176.5(9) . . . . ?
C42 C43 C44 C39 2.1(18) . . . . ?
C40 C39 C44 C43 -2.4(16) . . . . ?
C20 C39 C44 C43 180.0(10) . . . . ?
Sn1 O1 C45 O2 18.4(15) . . . . ?
Sn1 O1 C45 C46 -157.0(6) . . . . ?
O2 C45 C46 C47 -113.4(11) . . . . ?
O1 C45 C46 C47 62.5(11) . . . . ?
O2 C45 C46 C51 63.6(13) . . . . ?
O1 C45 C46 C51 -120.6(8) . . . . ?
C51 C46 C47 F1 179.6(8) . . . . ?
C45 C46 C47 F1 -3.3(13) . . . . ?
C51 C46 C47 C48 -1.2(13) . . . . ?
C45 C46 C47 C48 175.9(9) . . . . ?
F1 C47 C48 F2 0.4(14) . . . . ?
C46 C47 C48 F2 -178.8(8) . . . . ?
F1 C47 C48 C49 -177.1(9) . . . . ?
C46 C47 C48 C49 3.7(15) . . . . ?
F2 C48 C49 C50 179.5(9) . . . . ?
C47 C48 C49 C50 -3.0(15) . . . . ?
C48 C49 C50 F3 180.0(9) . . . . ?
C48 C49 C50 C51 -0.1(16) . . . . ?
C47 C46 C51 F4 177.5(8) . . . . ?
C45 C46 C51 F4 0.4(12) . . . . ?
C47 C46 C51 C50 -1.8(12) . . . . ?
C45 C46 C51 C50 -178.9(8) . . . . ?
F3 C50 C51 F4 3.1(13) . . . . ?
C49 C50 C51 F4 -176.8(9) . . . . ?
F3 C50 C51 C46 -177.5(8) . . . . ?
C49 C50 C51 C46 2.5(14) . . . . ?
Sn1 O3 C52 O4 -18.8(15) . . . . ?
Sn1 O3 C52 C53 160.2(6) . . . . ?
O4 C52 C53 C58 -61.7(13) . . . . ?
O3 C52 C53 C58 119.2(10) . . . . ?
O4 C52 C53 C54 114.9(11) . . . . ?
O3 C52 C53 C54 -64.2(12) . . . . ?
C58 C53 C54 F5 178.0(8) . . . . ?
C52 C53 C54 F5 1.2(13) . . . . ?
C58 C53 C54 C55 2.1(14) . . . . ?
C52 C53 C54 C55 -174.8(9) . . . . ?
F5 C54 C55 C56 -177.4(12) . . . . ?
C53 C54 C55 C56 -1.5(18) . . . . ?
F5 C54 C55 F6 2.2(16) . . . . ?
C53 C54 C55 F6 178.1(9) . . . . ?
F6 C55 C56 C57 178.6(11) . . . . ?
C54 C55 C56 C57 -2(2) . . . . ?
C55 C56 C57 C58 4.6(19) . . . . ?
C55 C56 C57 F7 -180.0(11) . . . . ?
F7 C57 C58 F8 2.5(15) . . . . ?
C56 C57 C58 F8 178.1(10) . . . . ?
F7 C57 C58 C53 -179.7(9) . . . . ?
C56 C57 C58 C53 -4.1(17) . . . . ?
C54 C53 C58 F8 178.5(8) . . . . ?
C52 C53 C58 F8 -4.7(13) . . . . ?
C54 C53 C58 C57 0.7(14) . . . . ?
C52 C53 C58 C57 177.5(9) . . . . ?
C64 C59 C60 C61 55(2) . . . . ?
C59 C60 C61 C62 -52(2) . . . . ?
C60 C61 C62 C63 49(2) . . . . ?
C61 C62 C63 C64 -50(2) . . . . ?
C62 C63 C64 C59 52(2) . . . . ?
C60 C59 C64 C63 -54(2) . . . . ?
C70 C65 C66 C67 -52.1(17) . . . . ?
C65 C66 C67 C68 53.1(16) . . . . ?
C66 C67 C68 C69 -53.4(16) . . . . ?
C67 C68 C69 C70 52.5(16) . . . . ?
C66 C65 C70 C69 51.3(17) . . . . ?
C68 C69 C70 C65 -51.4(17) . . . . ?
C66A C67A C68A C69A -54(2) . . . . ?
C67A C68A C69A C70A 54(2) . . . . ?
C66A C65A C70A C69A 54(2) . . . . ?
C68A C69A C70A C65A -54(2) . . . . ?
C68A C67A C66A C65A 53(2) . . . . ?
C70A C65A C66A C67A -54(2) . . . . ?
