#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:27:50 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298151 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573733.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_1573733
loop_
_publ_author_name
'Niu, Dechuang'
'Kostenko, Arseni'
'Kelly, John A.'
'Sarkar, Debotra'
'Xu, Huihui'
'Inoue, Shigeyoshi'
_publ_section_title
;
 CO₂ hydrosilylation catalyzed by an N-heterocyclic carbene
 (NHC)-stabilized stannyliumylidene.
;
_journal_issue                   9
_journal_name_full               'Chemical science'
_journal_page_first              4014
_journal_page_last               4022
_journal_paper_doi               10.1039/d4sc07116f
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C38 H49 N4 Sn, C32 H12 B F22.8, 1.2(F)'
_chemical_formula_sum            'C70.01 H61 B F24 N4 Sn'
_chemical_formula_weight         1543.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-04-11 deposited with the CCDC.	2025-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                102.535(3)
_cell_angle_beta                 101.839(3)
_cell_angle_gamma                109.969(3)
_cell_formula_units_Z            2
_cell_length_a                   13.4232(4)
_cell_length_b                   17.0569(6)
_cell_length_c                   18.5469(7)
_cell_measurement_reflns_used    8008
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.6920
_cell_measurement_theta_min      2.5250
_cell_volume                     3711.1(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.921
_diffrn_reflns_theta_min         2.562
_exptl_absorpt_coefficient_mu    3.644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65922
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         14585
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0639P)²+0.7637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1323
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11675
_reflns_number_total             14585
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07116f2.cif
_cod_data_source_block           cu-3470
_cod_depositor_comments
'Adding full bibliography for 1573732--1573734.cif.'
_cod_original_cell_volume        3711.1(2)
_cod_database_code               1573733
_shelx_shelxl_version_number     2016/6
_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_max   0.839
_shelx_estimated_absorpt_t_min   0.712
_olex2_refinement_description
;
1. Restrained distances
 F25-F27 \\sim F25-F26 \\sim F27-F26
 with sigma of 0.04
 C46-C41 \\sim C46-F25 \\sim C46-F27 \\sim C46-F26
 with sigma of 0.02
2. Others
 Fixed Sof: F30(0.5) F28(0.5) F29(0.5) F17(0.5) F16(0.5) F18(0.5) F25(0.6)
 F27(0.6) F26(0.6) F6(0.4) F5(0.4) F4(0.4)
3.a Aromatic/amide H refined with riding coordinates:
 C44(H44), C48(H48), C68(H68), C60(H60), C52(H52), C64(H64), C56(H56),
 C40(H40), C50(H50), C58(H58), C66(H66), C42(H42), C5(H5), C18(H18), C4(H4),
 C20(H20), C11(H11), C3(H3), C9(H9)
3.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C22(H22A,H22B,
 H22C), C31(H31A,H31B,H31C), C13(H13A,H13B,H13C), C23(H23A,H23B,H23C), C35(H35A,
 H35B,H35C), C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C36(H36A,H36B,H36C), C24(H24A,H24B,H24C), C15(H15A,H15B,H15C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.48690(2) 0.69242(2) 0.17769(2) 0.03903(8) Uani 1 1 d . . . . .
F15 F 0.1299(2) 0.04040(16) 0.52442(12) 0.0556(6) Uani 1 1 d . . . . .
F24 F -0.0504(2) -0.16152(14) 0.10128(13) 0.0555(6) Uani 1 1 d . . . . .
F14 F 0.0683(2) -0.04847(15) 0.40846(14) 0.0596(6) Uani 1 1 d . . . . .
F13 F 0.23933(19) 0.04404(17) 0.45412(15) 0.0612(6) Uani 1 1 d . . . . .
F23 F 0.0701(2) -0.10112(15) 0.04976(16) 0.0621(6) Uani 1 1 d . . . . .
F22 F -0.1037(2) -0.15536(15) -0.01295(13) 0.0661(7) Uani 1 1 d . . . . .
F7 F 0.3813(2) 0.16457(19) 0.06087(13) 0.0646(7) Uani 1 1 d . . . . .
F19 F -0.2219(3) 0.1515(2) 0.0525(2) 0.0921(10) Uani 1 1 d . . . . .
F11 F 0.6207(2) 0.2028(3) 0.40291(17) 0.0895(10) Uani 1 1 d . . . . .
F12 F 0.4866(2) 0.1747(2) 0.44714(16) 0.0871(9) Uani 1 1 d . . . . .
N3 N 0.3208(3) 0.7405(2) 0.28337(17) 0.0426(7) Uani 1 1 d . . . . .
N2 N 0.5126(2) 0.54918(19) 0.25880(18) 0.0438(7) Uani 1 1 d . . . . .
F3 F 0.2377(3) 0.59297(19) 0.38211(18) 0.0853(9) Uani 1 1 d . . . . .
F21 F -0.2811(3) 0.0992(3) 0.1353(3) 0.1108(13) Uani 1 1 d . . . . .
N1 N 0.5973(2) 0.67049(19) 0.35103(16) 0.0389(6) Uani 1 1 d . . . . .
N4 N 0.2438(2) 0.6940(2) 0.16106(17) 0.0410(6) Uani 1 1 d . . . . .
F10 F 0.5771(4) 0.3047(2) 0.45410(19) 0.1287(18) Uani 1 1 d . . . . .
C47 C 0.0558(2) 0.1252(2) 0.18173(17) 0.0301(6) Uani 1 1 d . . . . .
C39 C 0.1695(2) 0.3003(2) 0.24917(18) 0.0325(6) Uani 1 1 d . . . . .
C55 C 0.1185(2) 0.1846(2) 0.33002(17) 0.0310(6) Uani 1 1 d . . . . .
C63 C 0.2798(2) 0.20103(19) 0.25918(17) 0.0299(6) Uani 1 1 d . . . . .
C44 C 0.2163(3) 0.3741(2) 0.31495(19) 0.0360(7) Uani 1 1 d . . . . .
H44 H 0.239108 0.367010 0.364250 0.043 Uiso 1 1 calc R U . . .
C57 C 0.1048(3) 0.1009(2) 0.42179(19) 0.0363(7) Uani 1 1 d . . . . .
C48 C 0.0579(3) 0.0453(2) 0.14566(18) 0.0326(6) Uani 1 1 d . . . . .
H48 H 0.125101 0.037224 0.159524 0.039 Uiso 1 1 calc R U . . .
C49 C -0.0352(3) -0.0231(2) 0.08995(18) 0.0352(7) Uani 1 1 d . . . . .
C68 C 0.3574(3) 0.2144(2) 0.32865(18) 0.0329(6) Uani 1 1 d . . . . .
H68 H 0.338772 0.225182 0.375484 0.039 Uiso 1 1 calc R U . . .
C25 C 0.3423(3) 0.7182(2) 0.21576(19) 0.0359(7) Uani 1 1 d . . . . .
C60 C 0.0520(3) 0.2207(2) 0.36207(19) 0.0370(7) Uani 1 1 d . . . . .
H60 H 0.032947 0.262480 0.342644 0.044 Uiso 1 1 calc R U . . .
C52 C -0.0462(3) 0.1323(2) 0.15779(19) 0.0361(7) Uani 1 1 d . . . . .
H52 H -0.052546 0.184863 0.181701 0.043 Uiso 1 1 calc R U . . .
F9 F 0.5121(4) 0.1364(4) 0.11782(19) 0.1337(19) Uani 1 1 d . . . . .
C64 C 0.3158(3) 0.1913(2) 0.19358(18) 0.0352(7) Uani 1 1 d . . . . .
H64 H 0.266871 0.183653 0.145176 0.042 Uiso 1 1 calc R U . . .
C56 C 0.1414(3) 0.1223(2) 0.36155(18) 0.0339(6) Uani 1 1 d . . . . .
H56 H 0.183565 0.093963 0.340535 0.041 Uiso 1 1 calc R U . . .
C40 C 0.1416(3) 0.3166(2) 0.17836(19) 0.0363(7) Uani 1 1 d . . . . .
H40 H 0.110474 0.268612 0.131734 0.044 Uiso 1 1 calc R U . . .
F30 F -0.1627(9) 0.1982(7) 0.4038(10) 0.108(7) Uani 0.5 1 d . . P A 1
C59 C 0.0130(3) 0.1970(2) 0.4216(2) 0.0412(8) Uani 1 1 d . . . . .
C50 C -0.1342(3) -0.0138(2) 0.0670(2) 0.0423(8) Uani 1 1 d . . . . .
H50 H -0.197781 -0.060472 0.029207 0.051 Uiso 1 1 calc R U . . .
C43 C 0.2309(3) 0.4575(2) 0.3111(2) 0.0423(8) Uani 1 1 d . . . . .
C67 C 0.4613(3) 0.2126(2) 0.33169(19) 0.0365(7) Uani 1 1 d . . . . .
F2 F 0.2531(5) 0.5105(2) 0.44329(18) 0.145(2) Uani 1 1 d . . . . .
C61 C 0.1356(3) 0.0351(2) 0.4521(2) 0.0448(8) Uani 1 1 d . . . . .
C30 C 0.4020(3) 0.7733(3) 0.3596(2) 0.0518(9) Uani 1 1 d . . . . .
H30A H 0.398123 0.724297 0.380053 0.078 Uiso 1 1 calc R U . . .
H30B H 0.385851 0.816065 0.394570 0.078 Uiso 1 1 calc R U . . .
H30C H 0.476748 0.801572 0.355643 0.078 Uiso 1 1 calc R U . . .
C41 C 0.1577(3) 0.4004(2) 0.1737(2) 0.0417(8) Uani 1 1 d D . . . .
C51 C -0.1378(3) 0.0656(2) 0.1007(2) 0.0423(8) Uani 1 1 d . . . . .
C32 C 0.5358(3) 0.6359(2) 0.27511(19) 0.0358(7) Uani 1 1 d . . . . .
C53 C -0.0294(3) -0.1092(2) 0.05699(19) 0.0397(7) Uani 1 1 d . . . . .
F8 F 0.5323(3) 0.2678(3) 0.1306(2) 0.1359(19) Uani 1 1 d . . . . .
C34 C 0.5582(3) 0.5295(3) 0.3232(3) 0.0536(10) Uani 1 1 d . . . . .
C38 C 0.6470(3) 0.7630(2) 0.3968(2) 0.0433(8) Uani 1 1 d . . . . .
H38A H 0.641771 0.798643 0.362417 0.065 Uiso 1 1 calc R U . . .
H38B H 0.725336 0.779883 0.424486 0.065 Uiso 1 1 calc R U . . .
H38C H 0.607163 0.772725 0.434348 0.065 Uiso 1 1 calc R U . . .
C58 C 0.0402(3) 0.1378(2) 0.4535(2) 0.0418(8) Uani 1 1 d . . . . .
H58 H 0.015566 0.123291 0.495212 0.050 Uiso 1 1 calc R U . . .
C1 C 0.6375(3) 0.8201(3) 0.2234(2) 0.0444(8) Uani 1 1 d . . . . .
C69 C 0.5387(3) 0.2258(3) 0.4081(2) 0.0471(9) Uani 1 1 d . . . . .
C66 C 0.4937(3) 0.2009(2) 0.2657(2) 0.0431(8) Uani 1 1 d . . . . .
H66 H 0.563858 0.198762 0.267420 0.052 Uiso 1 1 calc R U . . .
F20 F -0.3200(3) 0.0169(2) 0.0202(3) 0.172(3) Uani 1 1 d . . . . .
C42 C 0.2024(3) 0.4718(2) 0.2406(2) 0.0448(8) Uani 1 1 d . . . . .
H42 H 0.213104 0.529060 0.238030 0.054 Uiso 1 1 calc R U . . .
B1 B 0.1571(3) 0.2036(2) 0.2549(2) 0.0306(7) Uani 1 1 d . . . . .
C65 C 0.4206(3) 0.1924(2) 0.1966(2) 0.0424(8) Uani 1 1 d . . . . .
C6 C 0.7359(3) 0.8105(3) 0.2172(2) 0.0489(9) Uani 1 1 d . . . . .
F1 F 0.3827(3) 0.5735(3) 0.4026(3) 0.177(3) Uani 1 1 d . . . . .
C27 C 0.2112(3) 0.7314(3) 0.2714(2) 0.0510(9) Uani 1 1 d . . . . .
F28 F -0.0357(14) 0.3187(10) 0.4534(10) 0.091(5) Uani 0.5 1 d . . P A 1
C2 C 0.6410(3) 0.9051(3) 0.2453(2) 0.0493(9) Uani 1 1 d . . . . .
C16 C 0.5385(3) 0.9209(2) 0.2475(2) 0.0515(9) Uani 1 1 d . . . . .
C33 C 0.6114(3) 0.6061(3) 0.3814(2) 0.0493(9) Uani 1 1 d . . . . .
C17 C 0.4565(4) 0.9019(3) 0.1774(2) 0.0556(10) Uani 1 1 d . . . . .
C21 C 0.5242(4) 0.9566(2) 0.3182(2) 0.0528(10) Uani 1 1 d . . . . .
F29 F -0.0611(16) 0.2362(13) 0.5215(9) 0.121(7) Uani 0.5 1 d . . P A 1
C37 C 0.4534(3) 0.4827(3) 0.1824(2) 0.0581(11) Uani 1 1 d . . . . .
H37A H 0.420920 0.508358 0.146531 0.087 Uiso 1 1 calc R U . . .
H37B H 0.394072 0.432891 0.186935 0.087 Uiso 1 1 calc R U . . .
H37C H 0.505604 0.462522 0.162566 0.087 Uiso 1 1 calc R U . . .
C5 C 0.8363(3) 0.8857(3) 0.2381(2) 0.0629(12) Uani 1 1 d . . . . .
H5 H 0.903173 0.878825 0.236459 0.075 Uiso 1 1 calc R U . . .
C26 C 0.1629(3) 0.7022(3) 0.1943(2) 0.0522(9) Uani 1 1 d . . . . .
C18 C 0.3588(4) 0.9121(3) 0.1805(3) 0.0615(12) Uani 1 1 d . . . . .
H18 H 0.302987 0.898349 0.133389 0.074 Uiso 1 1 calc R U . . .
C22 C 0.6137(4) 0.9853(3) 0.3946(2) 0.0594(11) Uani 1 1 d . . . . .
H22A H 0.651401 0.945112 0.392630 0.089 Uiso 1 1 calc R U . . .
H22B H 0.579795 0.984347 0.436607 0.089 Uiso 1 1 calc R U . . .
H22C H 0.667850 1.044946 0.404007 0.089 Uiso 1 1 calc R U . . .
C7 C 0.7354(3) 0.7216(3) 0.1858(2) 0.0522(10) Uani 1 1 d . . . . .
C62 C -0.0611(4) 0.2353(3) 0.4515(3) 0.0567(10) Uani 1 1 d . . . . .
C4 C 0.8383(4) 0.9688(3) 0.2607(3) 0.0681(13) Uani 1 1 d . . . . .
H4 H 0.905957 1.018929 0.274293 0.082 Uiso 1 1 calc R U . . .
C12 C 0.7805(3) 0.6813(3) 0.2346(2) 0.0544(10) Uani 1 1 d . . . . .
C19 C 0.3405(4) 0.9417(3) 0.2502(3) 0.0640(13) Uani 1 1 d . . . . .
C31 C 0.2251(3) 0.6709(3) 0.0769(2) 0.0528(10) Uani 1 1 d . . . . .
H31A H 0.215290 0.718246 0.058602 0.079 Uiso 1 1 calc R U . . .
H31B H 0.158229 0.616409 0.050769 0.079 Uiso 1 1 calc R U . . .
H31C H 0.289467 0.662435 0.065295 0.079 Uiso 1 1 calc R U . . .
C45 C 0.2793(4) 0.5333(3) 0.3839(2) 0.0572(11) Uani 1 1 d . . . . .
C46 C 0.1243(4) 0.4130(3) 0.0972(2) 0.0578(11) Uani 1 1 d D . . B 1
C20 C 0.4248(4) 0.9650(3) 0.3178(3) 0.0610(12) Uani 1 1 d . . . . .
H20 H 0.414401 0.987591 0.365922 0.073 Uiso 1 1 calc R U . . .
C11 C 0.7687(4) 0.5953(4) 0.2036(3) 0.0678(13) Uani 1 1 d . . . . .
H11 H 0.795968 0.567414 0.237129 0.081 Uiso 1 1 calc R U . . .
C13 C 0.8437(4) 0.7298(3) 0.3191(2) 0.0633(12) Uani 1 1 d . . . . .
H13A H 0.923661 0.754365 0.325600 0.095 Uiso 1 1 calc R U . . .
H13B H 0.827620 0.689090 0.349348 0.095 Uiso 1 1 calc R U . . .
H13C H 0.820836 0.777402 0.337181 0.095 Uiso 1 1 calc R U . . .
C54 C -0.2417(4) 0.0810(3) 0.0771(3) 0.0660(13) Uani 1 1 d . . . . .
C3 C 0.7414(4) 0.9784(3) 0.2635(3) 0.0629(12) Uani 1 1 d . . . . .
H3 H 0.742441 1.035728 0.277934 0.075 Uiso 1 1 calc R U . . .
C70 C 0.4604(3) 0.1880(4) 0.1264(2) 0.0656(13) Uani 1 1 d . . . . .
C8 C 0.6896(3) 0.6770(3) 0.1058(2) 0.0579(11) Uani 1 1 d . . . . .
C23 C 0.4730(4) 0.8723(4) 0.0995(3) 0.0695(13) Uani 1 1 d . . . . .
H23A H 0.549416 0.906865 0.101709 0.104 Uiso 1 1 calc R U . . .
H23B H 0.420727 0.880816 0.059751 0.104 Uiso 1 1 calc R U . . .
H23C H 0.459582 0.809970 0.086422 0.104 Uiso 1 1 calc R U . . .
C35 C 0.5428(5) 0.4379(3) 0.3210(4) 0.0845(18) Uani 1 1 d . . . . .
H35A H 0.463138 0.400075 0.303648 0.127 Uiso 1 1 calc R U . . .
H35B H 0.576813 0.437583 0.372945 0.127 Uiso 1 1 calc R U . . .
H35C H 0.578324 0.415900 0.284887 0.127 Uiso 1 1 calc R U . . .
C14 C 0.6529(4) 0.7210(4) 0.0492(2) 0.0703(13) Uani 1 1 d . . . . .
H14A H 0.573603 0.708106 0.040469 0.105 Uiso 1 1 calc R U . . .
H14B H 0.665112 0.698853 -0.000129 0.105 Uiso 1 1 calc R U . . .
H14C H 0.696110 0.784656 0.070554 0.105 Uiso 1 1 calc R U . . .
C28 C 0.0473(4) 0.6819(4) 0.1471(3) 0.0708(14) Uani 1 1 d . . . . .
H28A H 0.050483 0.716588 0.111240 0.106 Uiso 1 1 calc R U . . .
H28B H 0.005533 0.696594 0.181637 0.106 Uiso 1 1 calc R U . . .
H28C H 0.010235 0.619259 0.117632 0.106 Uiso 1 1 calc R U . . .
C10 C 0.7180(4) 0.5492(4) 0.1249(3) 0.0711(14) Uani 1 1 d . . . . .
C29 C 0.1661(4) 0.7539(4) 0.3366(3) 0.0778(16) Uani 1 1 d . . . . .
H29A H 0.185420 0.726240 0.375379 0.117 Uiso 1 1 calc R U . . .
H29B H 0.084935 0.732371 0.316606 0.117 Uiso 1 1 calc R U . . .
H29C H 0.198229 0.817723 0.360612 0.117 Uiso 1 1 calc R U . . .
C36 C 0.6721(4) 0.6265(3) 0.4648(3) 0.0727(14) Uani 1 1 d . . . . .
H36A H 0.746733 0.672642 0.477986 0.109 Uiso 1 1 calc R U . . .
H36B H 0.678205 0.573519 0.473735 0.109 Uiso 1 1 calc R U . . .
H36C H 0.631147 0.646641 0.497361 0.109 Uiso 1 1 calc R U . . .
C9 C 0.6815(4) 0.5926(4) 0.0770(3) 0.0696(14) Uani 1 1 d . . . . .
H9 H 0.650198 0.563310 0.022739 0.084 Uiso 1 1 calc R U . . .
C24 C 0.2333(5) 0.9499(4) 0.2516(3) 0.0875(19) Uani 1 1 d . . . . .
H24A H 0.236500 1.005646 0.243987 0.131 Uiso 1 1 calc R U . . .
H24B H 0.221521 0.948190 0.301808 0.131 Uiso 1 1 calc R U . . .
H24C H 0.171694 0.901108 0.210055 0.131 Uiso 1 1 calc R U . . .
C15 C 0.7063(6) 0.4563(4) 0.0923(4) 0.104(2) Uani 1 1 d . . . . .
H15A H 0.779332 0.456611 0.091747 0.156 Uiso 1 1 calc R U . . .
H15B H 0.655186 0.430449 0.039291 0.156 Uiso 1 1 calc R U . . .
H15C H 0.676934 0.421461 0.124645 0.156 Uiso 1 1 calc R U . . .
F17 F -0.1447(13) 0.2267(14) 0.3999(8) 0.139(8) Uani 0.5 1 d . . P A 2
F16 F -0.0090(16) 0.3150(11) 0.4895(14) 0.162(10) Uani 0.5 1 d . . P A 2
F18 F -0.1094(15) 0.1954(12) 0.4959(9) 0.112(6) Uani 0.5 1 d . . P A 2
F25 F 0.0693(10) 0.4674(7) 0.0992(5) 0.090(3) Uani 0.6 1 d D . P B 1
F27 F 0.0434(12) 0.3414(4) 0.0436(4) 0.111(4) Uani 0.6 1 d D . P B 1
F26 F 0.2021(6) 0.4452(12) 0.0694(6) 0.122(4) Uani 0.6 1 d D . P B 1
F6 F 0.186(2) 0.4895(7) 0.0968(7) 0.136(9) Uani 0.4 1 d . . P C 2
F5 F 0.0284(11) 0.396(2) 0.0708(9) 0.151(8) Uani 0.4 1 d . . P D 2
F4 F 0.151(2) 0.3630(11) 0.0424(6) 0.105(4) Uani 0.4 1 d . . P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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
C32 Sn1 C25 95.96(11) . . ?
C1 Sn1 C25 107.70(13) . . ?
C1 Sn1 C32 96.71(12) . . ?
C25 N3 C30 124.9(3) . . ?
C25 N3 C27 111.6(3) . . ?
C27 N3 C30 123.5(3) . . ?
C32 N2 C34 111.7(3) . . ?
C32 N2 C37 125.8(3) . . ?
C34 N2 C37 122.4(3) . . ?
C32 N1 C38 126.3(3) . . ?
C32 N1 C33 111.4(3) . . ?
C33 N1 C38 122.3(3) . . ?
C25 N4 C26 111.5(3) . . ?
C25 N4 C31 125.6(3) . . ?
C26 N4 C31 122.6(3) . . ?
C48 C47 C52 115.6(3) . . ?
C48 C47 B1 124.5(3) . . ?
C52 C47 B1 119.6(3) . . ?
C44 C39 C40 115.3(3) . . ?
C44 C39 B1 121.6(3) . . ?
C40 C39 B1 122.9(3) . . ?
C60 C55 C56 115.2(3) . . ?
C60 C55 B1 123.7(3) . . ?
C56 C55 B1 120.8(3) . . ?
C68 C63 B1 122.9(3) . . ?
C64 C63 C68 115.5(3) . . ?
C64 C63 B1 121.4(3) . . ?
C39 C44 H44 118.7 . . ?
C43 C44 C39 122.5(3) . . ?
C43 C44 H44 118.7 . . ?
C56 C57 C61 118.2(3) . . ?
C56 C57 C58 121.6(3) . . ?
C58 C57 C61 120.2(3) . . ?
C47 C48 H48 118.9 . . ?
C49 C48 C47 122.2(3) . . ?
C49 C48 H48 118.9 . . ?
C48 C49 C53 119.5(3) . . ?
C50 C49 C48 120.9(3) . . ?
C50 C49 C53 119.6(3) . . ?
C63 C68 H68 118.8 . . ?
C67 C68 C63 122.4(3) . . ?
C67 C68 H68 118.8 . . ?
N3 C25 Sn1 136.1(2) . . ?
N3 C25 N4 103.9(3) . . ?
N4 C25 Sn1 119.0(2) . . ?
C55 C60 H60 119.0 . . ?
C59 C60 C55 122.0(3) . . ?
C59 C60 H60 119.0 . . ?
C47 C52 H52 118.8 . . ?
C51 C52 C47 122.5(3) . . ?
C51 C52 H52 118.8 . . ?
C63 C64 H64 118.8 . . ?
C65 C64 C63 122.3(3) . . ?
C65 C64 H64 118.8 . . ?
C55 C56 H56 118.8 . . ?
C57 C56 C55 122.5(3) . . ?
C57 C56 H56 118.8 . . ?
C39 C40 H40 118.7 . . ?
C41 C40 C39 122.7(3) . . ?
C41 C40 H40 118.7 . . ?
C60 C59 C62 119.5(3) . . ?
C58 C59 C60 121.6(3) . . ?
C58 C59 C62 118.9(3) . . ?
C49 C50 H50 121.0 . . ?
C49 C50 C51 118.1(3) . . ?
C51 C50 H50 121.0 . . ?
C44 C43 C45 119.7(3) . . ?
C42 C43 C44 121.0(3) . . ?
C42 C43 C45 119.2(3) . . ?
C68 C67 C69 119.1(3) . . ?
C66 C67 C68 120.7(3) . . ?
C66 C67 C69 120.2(3) . . ?
F15 C61 F14 105.6(3) . . ?
F15 C61 C57 113.1(3) . . ?
F14 C61 C57 112.5(3) . . ?
F13 C61 F15 106.4(3) . . ?
F13 C61 F14 106.2(3) . . ?
F13 C61 C57 112.5(3) . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C40 C41 C46 120.1(3) . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 C46 119.7(3) . . ?
C52 C51 C50 120.8(3) . . ?
C52 C51 C54 118.3(3) . . ?
C50 C51 C54 120.9(3) . . ?
N2 C32 Sn1 120.4(2) . . ?
N2 C32 N1 104.0(3) . . ?
N1 C32 Sn1 135.3(2) . . ?
F24 C53 C49 112.4(3) . . ?
F23 C53 F24 105.4(3) . . ?
F23 C53 F22 106.8(3) . . ?
F23 C53 C49 113.5(3) . . ?
F22 C53 F24 105.5(3) . . ?
F22 C53 C49 112.6(3) . . ?
N2 C34 C35 122.3(4) . . ?
C33 C34 N2 106.3(3) . . ?
C33 C34 C35 131.4(4) . . ?
N1 C38 H38A 109.5 . . ?
N1 C38 H38B 109.5 . . ?
N1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C57 C58 C59 117.1(3) . . ?
C57 C58 H58 121.5 . . ?
C59 C58 H58 121.5 . . ?
C6 C1 Sn1 113.2(3) . . ?
C2 C1 Sn1 127.8(3) . . ?
C2 C1 C6 118.2(4) . . ?
F11 C69 F12 103.1(3) . . ?
F11 C69 C67 114.1(3) . . ?
F12 C69 C67 111.7(3) . . ?
F10 C69 F11 109.6(4) . . ?
F10 C69 F12 104.8(4) . . ?
F10 C69 C67 112.7(3) . . ?
C67 C66 H66 121.0 . . ?
C67 C66 C65 118.1(3) . . ?
C65 C66 H66 121.0 . . ?
C43 C42 C41 118.2(3) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C47 B1 C55 102.6(2) . . ?
C47 B1 C63 113.3(2) . . ?
C39 B1 C47 111.4(2) . . ?
C39 B1 C55 112.5(2) . . ?
C39 B1 C63 105.7(3) . . ?
C55 B1 C63 111.6(2) . . ?
C64 C65 C70 121.3(3) . . ?
C66 C65 C64 120.8(3) . . ?
C66 C65 C70 117.8(3) . . ?
C1 C6 C5 119.9(4) . . ?
C1 C6 C7 121.0(3) . . ?
C5 C6 C7 119.0(4) . . ?
N3 C27 C29 122.7(4) . . ?
C26 C27 N3 106.5(3) . . ?
C26 C27 C29 130.8(4) . . ?
C1 C2 C16 121.6(3) . . ?
C1 C2 C3 120.4(4) . . ?
C3 C2 C16 118.0(4) . . ?
C17 C16 C2 119.7(4) . . ?
C21 C16 C2 120.8(3) . . ?
C21 C16 C17 119.4(4) . . ?
N1 C33 C36 122.0(4) . . ?
C34 C33 N1 106.7(3) . . ?
C34 C33 C36 131.3(4) . . ?
C16 C17 C23 121.7(4) . . ?
C18 C17 C16 119.0(4) . . ?
C18 C17 C23 119.4(4) . . ?
C16 C21 C22 121.7(4) . . ?
C20 C21 C16 118.9(4) . . ?
C20 C21 C22 119.5(4) . . ?
N2 C37 H37A 109.5 . . ?
N2 C37 H37B 109.5 . . ?
N2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5 119.6 . . ?
N4 C26 C28 122.6(4) . . ?
C27 C26 N4 106.5(3) . . ?
C27 C26 C28 130.9(4) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.0(4) . . ?
C19 C18 H18 119.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C7 C6 121.6(3) . . ?
C8 C7 C6 119.6(4) . . ?
C8 C7 C12 118.8(4) . . ?
F30 C62 C59 111.5(7) . . ?
F30 C62 F28 100.2(10) . . ?
F28 C62 C59 113.9(7) . . ?
F29 C62 F30 111.0(11) . . ?
F29 C62 C59 114.9(8) . . ?
F29 C62 F28 104.3(11) . . ?
F17 C62 C59 114.3(7) . . ?
F17 C62 F18 100.7(11) . . ?
F16 C62 C59 111.6(9) . . ?
F16 C62 F17 108.4(12) . . ?
F16 C62 F18 107.7(12) . . ?
F18 C62 C59 113.4(9) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4 120.3 . . ?
C7 C12 C13 121.6(4) . . ?
C11 C12 C7 119.2(4) . . ?
C11 C12 C13 119.2(4) . . ?
C18 C19 C24 120.7(4) . . ?
C20 C19 C18 117.9(4) . . ?
C20 C19 C24 121.3(5) . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F3 C45 C43 113.9(3) . . ?
F2 C45 F3 100.3(4) . . ?
F2 C45 C43 112.5(4) . . ?
F1 C45 F3 106.3(4) . . ?
F1 C45 C43 114.1(4) . . ?
F1 C45 F2 108.7(5) . . ?
F25 C46 C41 111.7(5) . . ?
F27 C46 C41 113.5(4) . . ?
F27 C46 F25 98.3(6) . . ?
F26 C46 C41 116.5(5) . . ?
F26 C46 F25 105.3(7) . . ?
F26 C46 F27 109.7(7) . . ?
C21 C20 H20 118.7 . . ?
C19 C20 C21 122.5(4) . . ?
C19 C20 H20 118.7 . . ?
C12 C11 H11 119.0 . . ?
C10 C11 C12 121.9(5) . . ?
C10 C11 H11 119.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F19 C54 C51 111.3(4) . . ?
F21 C54 F19 104.1(4) . . ?
F21 C54 C51 112.9(4) . . ?
F20 C54 F19 105.3(5) . . ?
F20 C54 F21 109.2(5) . . ?
F20 C54 C51 113.5(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3 119.4 . . ?
F7 C70 F8 103.5(4) . . ?
F7 C70 C65 114.2(3) . . ?
F9 C70 F7 107.8(4) . . ?
F9 C70 F8 106.3(4) . . ?
F9 C70 C65 113.4(4) . . ?
F8 C70 C65 111.0(4) . . ?
C7 C8 C14 121.3(5) . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 C14 118.6(4) . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11 C10 C15 121.3(5) . . ?
C9 C10 C11 117.7(5) . . ?
C9 C10 C15 121.0(5) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C8 C9 C10 121.9(4) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
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 C25 2.339(3) . ?
Sn1 C32 2.308(3) . ?
Sn1 C1 2.244(4) . ?
F15 C61 1.345(4) . ?
F24 C53 1.339(4) . ?
F14 C61 1.350(4) . ?
F13 C61 1.339(4) . ?
F23 C53 1.333(4) . ?
F22 C53 1.337(4) . ?
F7 C70 1.317(5) . ?
F19 C54 1.340(6) . ?
F11 C69 1.303(4) . ?
F12 C69 1.355(5) . ?
N3 C25 1.348(4) . ?
N3 C30 1.451(5) . ?
N3 C27 1.391(5) . ?
N2 C32 1.353(4) . ?
N2 C34 1.389(5) . ?
N2 C37 1.467(5) . ?
F3 C45 1.320(5) . ?
F21 C54 1.321(7) . ?
N1 C32 1.357(4) . ?
N1 C38 1.457(4) . ?
N1 C33 1.387(5) . ?
N4 C25 1.358(4) . ?
N4 C26 1.386(5) . ?
N4 C31 1.469(5) . ?
F10 C69 1.285(5) . ?
C47 C48 1.395(4) . ?
C47 C52 1.404(4) . ?
C47 B1 1.640(4) . ?
C39 C44 1.395(4) . ?
C39 C40 1.404(4) . ?
C39 B1 1.629(5) . ?
C55 C60 1.401(4) . ?
C55 C56 1.408(4) . ?
C55 B1 1.641(5) . ?
C63 C68 1.399(4) . ?
C63 C64 1.396(4) . ?
C63 B1 1.648(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.388(5) . ?
C57 C56 1.379(5) . ?
C57 C61 1.498(5) . ?
C57 C58 1.384(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.394(4) . ?
C49 C50 1.383(5) . ?
C49 C53 1.498(4) . ?
C68 H68 0.9500 . ?
C68 C67 1.395(4) . ?
C60 H60 0.9500 . ?
C60 C59 1.394(5) . ?
C52 H52 0.9500 . ?
C52 C51 1.384(5) . ?
F9 C70 1.298(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.391(5) . ?
C56 H56 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.396(5) . ?
F30 C62 1.310(12) . ?
C59 C58 1.387(5) . ?
C59 C62 1.496(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(5) . ?
C43 C42 1.384(5) . ?
C43 C45 1.492(5) . ?
C67 C69 1.495(5) . ?
C67 C66 1.377(5) . ?
F2 C45 1.319(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C41 C42 1.387(5) . ?
C41 C46 1.482(5) . ?
C51 C54 1.502(5) . ?
F8 C70 1.348(6) . ?
C34 C33 1.348(6) . ?
C34 C35 1.495(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C58 H58 0.9500 . ?
C1 C6 1.410(5) . ?
C1 C2 1.399(6) . ?
C66 H66 0.9500 . ?
C66 C65 1.390(5) . ?
F20 C54 1.293(5) . ?
C42 H42 0.9500 . ?
C65 C70 1.502(5) . ?
C6 C5 1.414(6) . ?
C6 C7 1.499(6) . ?
F1 C45 1.252(6) . ?
C27 C26 1.343(6) . ?
C27 C29 1.494(6) . ?
F28 C62 1.335(14) . ?
C2 C16 1.495(6) . ?
C2 C3 1.405(6) . ?
C16 C17 1.412(5) . ?
C16 C21 1.402(6) . ?
C33 C36 1.495(5) . ?
C17 C18 1.391(7) . ?
C17 C23 1.512(7) . ?
C21 C22 1.512(5) . ?
C21 C20 1.388(6) . ?
F29 C62 1.294(15) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.377(7) . ?
C26 C28 1.495(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C7 C12 1.409(6) . ?
C7 C8 1.406(5) . ?
C62 F17 1.259(14) . ?
C62 F16 1.251(18) . ?
C62 F18 1.312(16) . ?
C4 H4 0.9500 . ?
C4 C3 1.375(7) . ?
C12 C11 1.395(7) . ?
C12 C13 1.507(6) . ?
C19 C20 1.381(6) . ?
C19 C24 1.497(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C46 F25 1.367(7) . ?
C46 F27 1.335(7) . ?
C46 F26 1.269(7) . ?
C20 H20 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.392(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C3 H3 0.9500 . ?
C8 C14 1.514(6) . ?
C8 C9 1.380(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C10 C9 1.391(8) . ?
C10 C15 1.510(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C9 H9 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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
Sn1 C1 C6 C5 175.2(3) . . . . ?
Sn1 C1 C6 C7 -2.4(4) . . . . ?
Sn1 C1 C2 C16 5.9(5) . . . . ?
Sn1 C1 C2 C3 -171.9(3) . . . . ?
N3 C27 C26 N4 0.1(5) . . . . ?
N3 C27 C26 C28 -178.8(5) . . . . ?
N2 C34 C33 N1 -0.2(5) . . . . ?
N2 C34 C33 C36 177.3(5) . . . . ?
C47 C48 C49 C50 1.1(5) . . . . ?
C47 C48 C49 C53 -176.3(3) . . . . ?
C47 C52 C51 C50 3.3(6) . . . . ?
C47 C52 C51 C54 -177.6(4) . . . . ?
C39 C44 C43 C42 -2.1(6) . . . . ?
C39 C44 C43 C45 178.7(4) . . . . ?
C39 C40 C41 C42 -0.3(6) . . . . ?
C39 C40 C41 C46 -178.7(4) . . . . ?
C55 C60 C59 C58 1.5(5) . . . . ?
C55 C60 C59 C62 -177.8(3) . . . . ?
C63 C68 C67 C69 -178.8(3) . . . . ?
C63 C68 C67 C66 2.8(5) . . . . ?
C63 C64 C65 C66 1.9(6) . . . . ?
C63 C64 C65 C70 -175.8(4) . . . . ?
C44 C39 C40 C41 -0.9(5) . . . . ?
C44 C39 B1 C47 154.9(3) . . . . ?
C44 C39 B1 C55 40.3(4) . . . . ?
C44 C39 B1 C63 -81.7(4) . . . . ?
C44 C43 C42 C41 0.7(6) . . . . ?
C44 C43 C45 F3 -145.2(4) . . . . ?
C44 C43 C45 F2 -31.9(6) . . . . ?
C44 C43 C45 F1 92.5(6) . . . . ?
C48 C47 C52 C51 -1.8(5) . . . . ?
C48 C47 B1 C39 144.0(3) . . . . ?
C48 C47 B1 C55 -95.4(3) . . . . ?
C48 C47 B1 C63 25.0(4) . . . . ?
C48 C49 C50 C51 0.3(5) . . . . ?
C48 C49 C53 F24 84.7(4) . . . . ?
C48 C49 C53 F23 -34.7(4) . . . . ?
C48 C49 C53 F22 -156.3(3) . . . . ?
C49 C50 C51 C52 -2.4(6) . . . . ?
C49 C50 C51 C54 178.5(4) . . . . ?
C68 C63 C64 C65 1.7(5) . . . . ?
C68 C63 B1 C47 -137.6(3) . . . . ?
C68 C63 B1 C39 100.2(3) . . . . ?
C68 C63 B1 C55 -22.3(4) . . . . ?
C68 C67 C69 F11 164.7(4) . . . . ?
C68 C67 C69 F12 48.3(5) . . . . ?
C68 C67 C69 F10 -69.4(5) . . . . ?
C68 C67 C66 C65 0.9(5) . . . . ?
C25 N3 C27 C26 0.3(5) . . . . ?
C25 N3 C27 C29 -178.4(4) . . . . ?
C25 N4 C26 C27 -0.5(5) . . . . ?
C25 N4 C26 C28 178.5(4) . . . . ?
C60 C55 C56 C57 -2.5(4) . . . . ?
C60 C55 B1 C47 -89.6(3) . . . . ?
C60 C55 B1 C39 30.2(4) . . . . ?
C60 C55 B1 C63 148.8(3) . . . . ?
C60 C59 C58 C57 -2.2(5) . . . . ?
C60 C59 C62 F30 76.3(9) . . . . ?
C60 C59 C62 F28 -36.2(10) . . . . ?
C60 C59 C62 F29 -156.4(11) . . . . ?
C60 C59 C62 F17 52.6(12) . . . . ?
C60 C59 C62 F16 -70.9(14) . . . . ?
C60 C59 C62 F18 167.3(9) . . . . ?
C52 C47 C48 C49 -0.4(5) . . . . ?
C52 C47 B1 C39 -43.7(4) . . . . ?
C52 C47 B1 C55 76.8(3) . . . . ?
C52 C47 B1 C63 -162.7(3) . . . . ?
C52 C51 C54 F19 57.6(6) . . . . ?
C52 C51 C54 F21 -59.0(6) . . . . ?
C52 C51 C54 F20 176.1(5) . . . . ?
C64 C63 C68 C67 -4.0(5) . . . . ?
C64 C63 B1 C47 47.0(4) . . . . ?
C64 C63 B1 C39 -75.2(3) . . . . ?
C64 C63 B1 C55 162.2(3) . . . . ?
C64 C65 C70 F7 -13.8(7) . . . . ?
C64 C65 C70 F9 -137.7(4) . . . . ?
C64 C65 C70 F8 102.7(5) . . . . ?
C56 C55 C60 C59 0.8(5) . . . . ?
C56 C55 B1 C47 83.5(3) . . . . ?
C56 C55 B1 C39 -156.7(3) . . . . ?
C56 C55 B1 C63 -38.1(4) . . . . ?
C56 C57 C61 F15 158.9(3) . . . . ?
C56 C57 C61 F14 -81.6(4) . . . . ?
C56 C57 C61 F13 38.3(4) . . . . ?
C56 C57 C58 C59 0.5(5) . . . . ?
C40 C39 C44 C43 2.1(5) . . . . ?
C40 C39 B1 C47 -29.6(4) . . . . ?
C40 C39 B1 C55 -144.2(3) . . . . ?
C40 C39 B1 C63 93.8(3) . . . . ?
C40 C41 C42 C43 0.5(6) . . . . ?
C40 C41 C46 F25 135.4(7) . . . . ?
C40 C41 C46 F27 25.4(10) . . . . ?
C40 C41 C46 F26 -103.5(10) . . . . ?
C50 C49 C53 F24 -92.7(4) . . . . ?
C50 C49 C53 F23 147.9(3) . . . . ?
C50 C49 C53 F22 26.3(5) . . . . ?
C50 C51 C54 F19 -123.4(4) . . . . ?
C50 C51 C54 F21 120.1(5) . . . . ?
C50 C51 C54 F20 -4.9(7) . . . . ?
C67 C66 C65 C64 -3.2(6) . . . . ?
C67 C66 C65 C70 174.5(4) . . . . ?
C61 C57 C56 C55 -178.8(3) . . . . ?
C61 C57 C58 C59 -178.8(3) . . . . ?
C30 N3 C25 Sn1 13.5(6) . . . . ?
C30 N3 C25 N4 -178.4(3) . . . . ?
C30 N3 C27 C26 178.1(4) . . . . ?
C30 N3 C27 C29 -0.6(7) . . . . ?
C32 N2 C34 C33 -0.1(5) . . . . ?
C32 N2 C34 C35 178.8(4) . . . . ?
C32 N1 C33 C34 0.4(5) . . . . ?
C32 N1 C33 C36 -177.4(4) . . . . ?
C53 C49 C50 C51 177.7(3) . . . . ?
C34 N2 C32 Sn1 174.0(3) . . . . ?
C34 N2 C32 N1 0.3(4) . . . . ?
C38 N1 C32 Sn1 5.6(5) . . . . ?
C38 N1 C32 N2 177.8(3) . . . . ?
C38 N1 C33 C34 -178.0(3) . . . . ?
C38 N1 C33 C36 4.3(6) . . . . ?
C58 C57 C56 C55 1.9(5) . . . . ?
C58 C57 C61 F15 -21.8(5) . . . . ?
C58 C57 C61 F14 97.7(4) . . . . ?
C58 C57 C61 F13 -142.4(3) . . . . ?
C58 C59 C62 F30 -103.0(9) . . . . ?
C58 C59 C62 F28 144.5(9) . . . . ?
C58 C59 C62 F29 24.3(11) . . . . ?
C58 C59 C62 F17 -126.7(11) . . . . ?
C58 C59 C62 F16 109.8(14) . . . . ?
C58 C59 C62 F18 -12.0(10) . . . . ?
C1 C6 C5 C4 -3.3(6) . . . . ?
C1 C6 C7 C12 -106.0(4) . . . . ?
C1 C6 C7 C8 74.3(5) . . . . ?
C1 C2 C16 C17 -71.3(5) . . . . ?
C1 C2 C16 C21 110.5(4) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C69 C67 C66 C65 -177.5(3) . . . . ?
C66 C67 C69 F11 -16.9(5) . . . . ?
C66 C67 C69 F12 -133.3(4) . . . . ?
C66 C67 C69 F10 109.0(5) . . . . ?
C66 C65 C70 F7 168.6(4) . . . . ?
C66 C65 C70 F9 44.6(6) . . . . ?
C66 C65 C70 F8 -74.9(6) . . . . ?
C42 C43 C45 F3 35.6(6) . . . . ?
C42 C43 C45 F2 148.8(5) . . . . ?
C42 C43 C45 F1 -86.7(6) . . . . ?
C42 C41 C46 F25 -43.0(8) . . . . ?
C42 C41 C46 F27 -153.0(9) . . . . ?
C42 C41 C46 F26 78.1(11) . . . . ?
B1 C47 C48 C49 172.2(3) . . . . ?
B1 C47 C52 C51 -174.7(3) . . . . ?
B1 C39 C44 C43 177.9(3) . . . . ?
B1 C39 C40 C41 -176.7(3) . . . . ?
B1 C55 C60 C59 174.3(3) . . . . ?
B1 C55 C56 C57 -176.2(3) . . . . ?
B1 C63 C68 C67 -179.7(3) . . . . ?
B1 C63 C64 C65 177.4(3) . . . . ?
C6 C1 C2 C16 175.4(3) . . . . ?
C6 C1 C2 C3 -2.4(5) . . . . ?
C6 C5 C4 C3 0.4(7) . . . . ?
C6 C7 C12 C11 174.1(4) . . . . ?
C6 C7 C12 C13 -7.5(6) . . . . ?
C6 C7 C8 C14 7.3(6) . . . . ?
C6 C7 C8 C9 -175.4(4) . . . . ?
C27 N3 C25 Sn1 -168.8(3) . . . . ?
C27 N3 C25 N4 -0.6(4) . . . . ?
C2 C1 C6 C5 4.3(5) . . . . ?
C2 C1 C6 C7 -173.3(3) . . . . ?
C2 C16 C17 C18 176.3(4) . . . . ?
C2 C16 C17 C23 -4.7(6) . . . . ?
C2 C16 C21 C22 3.5(6) . . . . ?
C2 C16 C21 C20 -176.0(4) . . . . ?
C16 C2 C3 C4 -178.3(4) . . . . ?
C16 C17 C18 C19 1.1(7) . . . . ?
C16 C21 C20 C19 -1.8(7) . . . . ?
C33 N1 C32 Sn1 -172.6(3) . . . . ?
C33 N1 C32 N2 -0.4(4) . . . . ?
C17 C16 C21 C22 -174.7(4) . . . . ?
C17 C16 C21 C20 5.8(6) . . . . ?
C17 C18 C19 C20 2.8(7) . . . . ?
C17 C18 C19 C24 -178.5(5) . . . . ?
C21 C16 C17 C18 -5.5(6) . . . . ?
C21 C16 C17 C23 173.6(4) . . . . ?
C37 N2 C32 Sn1 -2.3(5) . . . . ?
C37 N2 C32 N1 -176.0(3) . . . . ?
C37 N2 C34 C33 176.3(4) . . . . ?
C37 N2 C34 C35 -4.8(7) . . . . ?
C5 C6 C7 C12 76.4(5) . . . . ?
C5 C6 C7 C8 -103.3(4) . . . . ?
C5 C4 C3 C2 1.5(7) . . . . ?
C26 N4 C25 Sn1 171.3(3) . . . . ?
C26 N4 C25 N3 0.7(4) . . . . ?
C18 C19 C20 C21 -2.5(7) . . . . ?
C22 C21 C20 C19 178.7(4) . . . . ?
C7 C6 C5 C4 174.3(4) . . . . ?
C7 C12 C11 C10 3.0(7) . . . . ?
C7 C8 C9 C10 -0.2(7) . . . . ?
C62 C59 C58 C57 177.2(3) . . . . ?
C12 C7 C8 C14 -172.4(4) . . . . ?
C12 C7 C8 C9 4.9(6) . . . . ?
C12 C11 C10 C9 1.7(7) . . . . ?
C12 C11 C10 C15 179.7(5) . . . . ?
C31 N4 C25 Sn1 -14.9(5) . . . . ?
C31 N4 C25 N3 174.5(3) . . . . ?
C31 N4 C26 C27 -174.6(4) . . . . ?
C31 N4 C26 C28 4.5(6) . . . . ?
C45 C43 C42 C41 179.9(4) . . . . ?
C46 C41 C42 C43 178.9(4) . . . . ?
C11 C10 C9 C8 -3.2(7) . . . . ?
C13 C12 C11 C10 -175.5(4) . . . . ?
C3 C2 C16 C17 106.6(5) . . . . ?
C3 C2 C16 C21 -71.6(5) . . . . ?
C8 C7 C12 C11 -6.3(6) . . . . ?
C8 C7 C12 C13 172.2(4) . . . . ?
C23 C17 C18 C19 -177.9(4) . . . . ?
C35 C34 C33 N1 -178.9(5) . . . . ?
C35 C34 C33 C36 -1.4(9) . . . . ?
C14 C8 C9 C10 177.2(4) . . . . ?
C29 C27 C26 N4 178.7(5) . . . . ?
C29 C27 C26 C28 -0.2(9) . . . . ?
C24 C19 C20 C21 178.8(5) . . . . ?
C15 C10 C9 C8 178.8(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 407.2 95.3 ?
2 0.500 0.500 0.500 16.1 0.0 ?
