# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_niude7_0m
_database_code_depnum_ccdc_archive 'CCDC 2255353'
loop_
_audit_author_name
_audit_author_address
'John Kelly'
;Technical University Munich
Germany
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2025-01-16 downloaded from the CCDC.
;
_audit_creation_date             2023-04-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H49 N4 O2 Sn, C32 H12 B F24, C7 H8'
_chemical_formula_sum            'C79 H80 B5 F24 N5 O2 Sn'
_chemical_formula_weight         1760.22
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.2450(13)
_cell_length_b                   17.2704(13)
_cell_length_c                   17.6243(14)
_cell_angle_alpha                92.495(3)
_cell_angle_beta                 102.397(3)
_cell_angle_gamma                112.807(2)
_cell_volume                     4136.1(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9316
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6951
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1251 before and 0.0428 after correction.
The Ratio of minimum to maximum transmission is 0.9328.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5.00 -2.00 2.00 0.1050
-2.00 5.00 1.00 0.1890
-3.00 0.00 -2.00 0.0820
1.00 -5.00 -1.00 0.1890
-1.00 -1.00 5.00 0.1370
1.00 1.00 -5.00 0.1340
1.00 3.00 -5.00 0.1290
-1.00 0.00 0.00 0.0770
5.00 -3.00 -1.00 0.0760
1.00 0.00 0.00 0.0990
1.00 -1.00 1.00 0.1290
2.00 1.00 3.00 0.1950
-4.00 1.00 4.00 0.0970

_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.198
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            93421
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.342
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14018
_reflns_number_total             15133
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         15133
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+8.8659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1061
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C85-C82
 1.51 with sigma of 0.02
 C82-C81 = C82-C83 = C80-C79
 1.39 with sigma of 0.02
 C81-C80 = C79-C84 = C84-C83
 1.38 with sigma of 0.02
 C72-C73
 1.51 with sigma of 0.02
 C73-C78 = C73-C74 = C77-C76
 1.39 with sigma of 0.02
 C78-C77 = C76-C75 = C75-C74
 1.38 with sigma of 0.02
 C85-C81 = C85-C83
 2.52 with sigma of 0.04
 C82-C80
 2.42 with sigma of 0.04
 C82-C84
 2.41 with sigma of 0.04
 C81-C79
 2.39 with sigma of 0.04
 C80-C84 = C79-C83
 2.4 with sigma of 0.04
 C72-C78 = C72-C74
 2.52 with sigma of 0.04
 C73-C77
 2.42 with sigma of 0.04
 C73-C75
 2.41 with sigma of 0.04
 C78-C76
 2.39 with sigma of 0.04
 C77-C75 = C76-C74
 2.4 with sigma of 0.04
 C82-C81 \\sim C81-C80 \\sim C80-C79 \\sim C79-C84 \\sim C84-C83 \\sim C83-C82
 with sigma of 0.02
 C82-C84 \\sim C82-C80 \\sim C83-C79 \\sim C81-C83 \\sim C80-C84 \\sim C81-C79
 with sigma of 0.04
 C85-C83 \\sim C85-C81
 with sigma of 0.04
 C73-C78 \\sim C78-C77 \\sim C77-C76 \\sim C76-C75 \\sim C75-C74 \\sim C74-C73
 with sigma of 0.02
 C73-C75 \\sim C73-C77 \\sim C74-C76 \\sim C78-C74 \\sim C77-C75 \\sim C78-C76
 with sigma of 0.04
 C72-C74 \\sim C72-C78
 with sigma of 0.04
3. Restrained planarity
 C85, C82, C81, C80, C79, C84, C83
 with sigma of 0.1
 C72, C73, C78, C77, C76, C75, C74
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C85 \\sim C82 \\sim C81 \\sim C80 \\sim C79 \\sim C84 \\sim C83: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C72 \\sim C73 \\sim C78 \\sim C77 \\sim C76 \\sim C75 \\sim C74: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
F22: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C85, C82, C81, C80, C79, C84, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C72, C73, C78, C77, C76, C75, C74
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C85(0.5) H85A(0.5) H85B(0.5) H85C(0.5) C82(0.5) C81(0.5) H81(0.5)
 C80(0.5) H80(0.5) C79(0.5) H79(0.5) C84(0.5) H84(0.5) C83(0.5) H83(0.5)
 C72(0.5) H72A(0.5) H72B(0.5) H72C(0.5) C73(0.5) C78(0.5) H78(0.5) C77(0.5)
 H77(0.5) C76(0.5) H76(0.5) C75(0.5) H75(0.5) C74(0.5) H74(0.5)
7.a Me refined with riding coordinates:
 C72(H72A,H72B,H72C)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C18(H18), C20(H20), C41(H41),
 C43(H43), C45(H45), C49(H49), C51(H51), C53(H53), C57(H57), C59(H59), C61(H61),
  C65(H65), C67(H67), C69(H69), C81(H81), C80(H80), C79(H79), C84(H84),
 C83(H83), C78(H78), C77(H77), C76(H76), C75(H75), C74(H74)
7.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C36(H36A,H36B,H36C),
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C85(H85A,H85B,
 H85C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.23815(2) 0.63946(2) 0.18304(2) 0.01989(6) Uani 1 1 d . . . . .
B1 B 0.7773(2) 0.22327(17) 0.34242(16) 0.0153(5) Uani 1 1 d . . . . .
F1 F 0.52554(13) 0.13374(11) 0.51351(11) 0.0368(4) Uani 1 1 d . . . . .
F2 F 0.54527(12) 0.24416(11) 0.58889(10) 0.0330(4) Uani 1 1 d . . . . .
F3 F 0.47187(12) 0.22375(13) 0.46649(11) 0.0409(5) Uani 1 1 d . . . . .
F4 F 0.84402(17) 0.49821(16) 0.61888(15) 0.0777(9) Uani 1 1 d . . . . .
F5 F 0.8654(2) 0.53419(13) 0.50724(16) 0.0772(8) Uani 1 1 d . . . . .
F6 F 0.95466(14) 0.48218(14) 0.57438(14) 0.0585(6) Uani 1 1 d . . . . .
F7 F 1.04009(16) 0.24810(16) 0.60304(13) 0.0611(7) Uani 1 1 d . . . . .
F8 F 1.11574(13) 0.22414(13) 0.52190(13) 0.0462(5) Uani 1 1 d . . . . .
F9 F 1.06355(15) 0.13333(15) 0.59829(14) 0.0627(7) Uani 1 1 d . . . . .
F10 F 0.64963(15) -0.08766(12) 0.42858(16) 0.0557(6) Uani 1 1 d . . . . .
F11 F 0.77650(16) -0.11418(13) 0.46463(15) 0.0596(6) Uani 1 1 d . . . . .
F12 F 0.72252(19) -0.10674(12) 0.34507(13) 0.0581(6) Uani 1 1 d . . . . .
F13 F 0.65407(15) -0.04955(11) 0.14305(11) 0.0411(5) Uani 1 1 d . . . . .
F14 F 0.52024(14) -0.06286(10) 0.06151(10) 0.0372(4) Uani 1 1 d . . . . .
F15 F 0.65833(17) 0.02475(12) 0.04767(12) 0.0502(6) Uani 1 1 d . . . . .
F16 F 0.36649(17) 0.12666(14) 0.10400(16) 0.0729(8) Uani 1 1 d . . . . .
F17 F 0.46308(15) 0.25200(12) 0.15156(16) 0.0582(6) Uani 1 1 d . . . . .
F18 F 0.3962(2) 0.1688(3) 0.22495(17) 0.1048(13) Uani 1 1 d . . . . .
F19 F 1.12175(17) 0.36683(16) 0.17463(16) 0.0642(7) Uani 1 1 d . . . . .
F20 F 1.0337(2) 0.23537(17) 0.17213(19) 0.0820(9) Uani 1 1 d . . . . .
F21 F 1.13645(17) 0.30815(18) 0.27747(16) 0.0668(7) Uani 1 1 d . . . . .
F22 F 0.9131(3) 0.5201(2) 0.1545(2) 0.1274(17) Uani 1 1 d . . . . .
F23 F 0.9376(3) 0.56116(15) 0.2715(2) 0.1147(15) Uani 1 1 d . . . . .
F24 F 0.79637(17) 0.48604(16) 0.2065(2) 0.0858(10) Uani 1 1 d . . . . .
O1 O 0.38367(14) 0.63640(12) 0.23404(11) 0.0239(4) Uani 1 1 d . . . . .
O2 O 0.3105(2) 0.5326(2) 0.2977(2) 0.0718(10) Uani 1 1 d . . . . .
N1 N 0.37901(16) 0.83766(14) 0.27191(13) 0.0211(5) Uani 1 1 d . . . . .
N2 N 0.24522(17) 0.78553(15) 0.30841(13) 0.0242(5) Uani 1 1 d . . . . .
N3 N 0.56087(17) 0.60748(14) 0.30341(13) 0.0240(5) Uani 1 1 d . . . . .
N4 N 0.46493(17) 0.47536(14) 0.29280(13) 0.0230(5) Uani 1 1 d . . . . .
C1 C 0.28284(18) 0.69412(15) 0.07762(14) 0.0169(5) Uani 1 1 d . . . . .
C2 C 0.22915(18) 0.73951(15) 0.04157(15) 0.0176(5) Uani 1 1 d . . . . .
C3 C 0.23531(19) 0.76416(16) -0.03222(15) 0.0216(5) Uani 1 1 d . . . . .
H3 H 0.199119 0.795047 -0.055069 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2940(2) 0.74367(17) -0.07208(16) 0.0247(6) Uani 1 1 d . . . . .
H4 H 0.298232 0.760369 -0.122289 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3465(2) 0.69878(16) -0.03846(16) 0.0229(5) Uani 1 1 d . . . . .
H5 H 0.386770 0.684833 -0.065992 0.027 Uiso 1 1 calc R U . . .
C6 C 0.34139(18) 0.67342(15) 0.03568(15) 0.0182(5) Uani 1 1 d . . . . .
C7 C 0.15852(19) 0.75750(16) 0.07960(15) 0.0190(5) Uani 1 1 d . . . . .
C8 C 0.1837(2) 0.83771(16) 0.12094(16) 0.0233(6) Uani 1 1 d . . . . .
C9 C 0.1163(2) 0.85090(18) 0.15626(17) 0.0296(6) Uani 1 1 d . . . . .
H9 H 0.134312 0.904662 0.185468 0.036 Uiso 1 1 calc R U . . .
C10 C 0.0231(2) 0.7875(2) 0.15005(18) 0.0315(7) Uani 1 1 d . . . . .
C11 C -0.0018(2) 0.70999(18) 0.10676(18) 0.0276(6) Uani 1 1 d . . . . .
H11 H -0.065491 0.666552 0.101160 0.033 Uiso 1 1 calc R U . . .
C12 C 0.0638(2) 0.69359(17) 0.07102(16) 0.0219(5) Uani 1 1 d . . . . .
C13 C 0.2802(2) 0.91062(17) 0.12378(18) 0.0294(6) Uani 1 1 d . . . . .
H13A H 0.329981 0.888655 0.121066 0.044 Uiso 1 1 calc R U . . .
H13B H 0.301299 0.949181 0.172898 0.044 Uiso 1 1 calc R U . . .
H13C H 0.271850 0.941360 0.079218 0.044 Uiso 1 1 calc R U . . .
C14 C -0.0488(3) 0.8035(2) 0.1889(2) 0.0495(9) Uani 1 1 d . . . . .
H14A H -0.012733 0.842933 0.237669 0.074 Uiso 1 1 calc R U . . .
H14B H -0.093827 0.749781 0.200786 0.074 Uiso 1 1 calc R U . . .
H14C H -0.086532 0.828141 0.153456 0.074 Uiso 1 1 calc R U . . .
C15 C 0.0301(2) 0.60941(17) 0.02055(17) 0.0273(6) Uani 1 1 d . . . . .
H15A H -0.031482 0.569448 0.030045 0.041 Uiso 1 1 calc R U . . .
H15B H 0.080477 0.586811 0.033750 0.041 Uiso 1 1 calc R U . . .
H15C H 0.019389 0.617350 -0.034877 0.041 Uiso 1 1 calc R U . . .
C16 C 0.39816(19) 0.62110(16) 0.06378(14) 0.0187(5) Uani 1 1 d . . . . .
C17 C 0.5014(2) 0.65859(16) 0.08593(15) 0.0211(5) Uani 1 1 d . . . . .
C18 C 0.5533(2) 0.60814(18) 0.10538(16) 0.0244(6) Uani 1 1 d . . . . .
H18 H 0.623084 0.634118 0.120583 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5056(2) 0.52087(18) 0.10314(15) 0.0243(6) Uani 1 1 d . . . . .
C20 C 0.4042(2) 0.48477(17) 0.08155(15) 0.0226(5) Uani 1 1 d . . . . .
H20 H 0.370607 0.425322 0.080315 0.027 Uiso 1 1 calc R U . . .
C21 C 0.3493(2) 0.53308(16) 0.06138(15) 0.0215(5) Uani 1 1 d . . . . .
C22 C 0.5585(2) 0.75259(18) 0.08776(19) 0.0301(6) Uani 1 1 d . . . . .
H22A H 0.623722 0.770794 0.123882 0.045 Uiso 1 1 calc R U . . .
H22B H 0.523213 0.783725 0.105596 0.045 Uiso 1 1 calc R U . . .
H22C H 0.565730 0.764228 0.034989 0.045 Uiso 1 1 calc R U . . .
C23 C 0.5633(3) 0.4666(2) 0.11894(18) 0.0328(7) Uani 1 1 d . . . . .
H23A H 0.525890 0.416447 0.140559 0.049 Uiso 1 1 calc R U . . .
H23B H 0.626457 0.499494 0.156686 0.049 Uiso 1 1 calc R U . . .
H23C H 0.574895 0.448790 0.069828 0.049 Uiso 1 1 calc R U . . .
C24 C 0.2390(2) 0.48807(18) 0.03429(19) 0.0307(6) Uani 1 1 d . . . . .
H24A H 0.210124 0.491022 0.078376 0.046 Uiso 1 1 calc R U . . .
H24B H 0.220705 0.428538 0.014600 0.046 Uiso 1 1 calc R U . . .
H24C H 0.214312 0.515357 -0.007749 0.046 Uiso 1 1 calc R U . . .
C25 C 0.2961(2) 0.76599(17) 0.26219(15) 0.0213(5) Uani 1 1 d . . . . .
C26 C 0.3796(2) 0.90157(18) 0.32264(16) 0.0275(6) Uani 1 1 d . . . . .
C27 C 0.2946(2) 0.86856(19) 0.34552(17) 0.0294(6) Uani 1 1 d . . . . .
C28 C 0.4596(2) 0.84548(18) 0.23649(17) 0.0255(6) Uani 1 1 d . . . . .
H28A H 0.516923 0.850106 0.277379 0.038 Uiso 1 1 calc R U . . .
H28B H 0.476598 0.896326 0.210359 0.038 Uiso 1 1 calc R U . . .
H28C H 0.439365 0.795278 0.197929 0.038 Uiso 1 1 calc R U . . .
C29 C 0.4623(3) 0.98739(19) 0.3441(2) 0.0381(7) Uani 1 1 d . . . . .
H29A H 0.520960 0.982753 0.375662 0.057 Uiso 1 1 calc R U . . .
H29B H 0.444023 1.024941 0.374579 0.057 Uiso 1 1 calc R U . . .
H29C H 0.476308 1.010813 0.296288 0.057 Uiso 1 1 calc R U . . .
C30 C 0.2548(3) 0.9067(2) 0.4004(2) 0.0479(9) Uani 1 1 d . . . . .
H30A H 0.300792 0.965682 0.420201 0.072 Uiso 1 1 calc R U . . .
H30B H 0.246318 0.874252 0.444488 0.072 Uiso 1 1 calc R U . . .
H30C H 0.191103 0.905278 0.372362 0.072 Uiso 1 1 calc R U . . .
C31 C 0.1490(2) 0.7280(2) 0.31761(18) 0.0340(7) Uani 1 1 d . . . . .
H31A H 0.152178 0.725136 0.373500 0.051 Uiso 1 1 calc R U . . .
H31B H 0.131076 0.671216 0.290428 0.051 Uiso 1 1 calc R U . . .
H31C H 0.099399 0.749119 0.295053 0.051 Uiso 1 1 calc R U . . .
C32 C 0.3777(2) 0.57379(19) 0.27027(18) 0.0299(6) Uani 1 1 d . . . . .
C33 C 0.4669(2) 0.55321(17) 0.28655(15) 0.0224(5) Uani 1 1 d . . . . .
C34 C 0.6206(2) 0.56410(19) 0.32151(17) 0.0280(6) Uani 1 1 d . . . . .
C35 C 0.5599(2) 0.48103(18) 0.31491(16) 0.0252(6) Uani 1 1 d . . . . .
C36 C 0.5978(2) 0.69997(18) 0.3064(2) 0.0346(7) Uani 1 1 d . . . . .
H36A H 0.635905 0.727234 0.359819 0.052 Uiso 1 1 calc R U . . .
H36B H 0.542301 0.716208 0.291275 0.052 Uiso 1 1 calc R U . . .
H36C H 0.640015 0.718215 0.270030 0.052 Uiso 1 1 calc R U . . .
C37 C 0.7297(2) 0.6068(2) 0.3427(2) 0.0500(9) Uani 1 1 d . . . . .
H37A H 0.757218 0.564611 0.354167 0.075 Uiso 1 1 calc R U . . .
H37B H 0.752055 0.649361 0.389190 0.075 Uiso 1 1 calc R U . . .
H37C H 0.751826 0.634557 0.298865 0.075 Uiso 1 1 calc R U . . .
C38 C 0.5834(3) 0.4055(2) 0.32760(19) 0.0373(7) Uani 1 1 d . . . . .
H38A H 0.549358 0.374522 0.365290 0.056 Uiso 1 1 calc R U . . .
H38B H 0.654522 0.424241 0.348194 0.056 Uiso 1 1 calc R U . . .
H38C H 0.561798 0.368178 0.277646 0.056 Uiso 1 1 calc R U . . .
C39 C 0.3770(2) 0.39553(19) 0.2747(2) 0.0359(7) Uani 1 1 d . . . . .
H39A H 0.368640 0.370792 0.322985 0.054 Uiso 1 1 calc R U . . .
H39B H 0.384179 0.355911 0.237458 0.054 Uiso 1 1 calc R U . . .
H39C H 0.319198 0.406493 0.251366 0.054 Uiso 1 1 calc R U . . .
C40 C 0.75031(18) 0.27181(15) 0.41034(14) 0.0156(5) Uani 1 1 d . . . . .
C41 C 0.66472(18) 0.22945(16) 0.43577(14) 0.0178(5) Uani 1 1 d . . . . .
H41 H 0.619975 0.174454 0.409830 0.021 Uiso 1 1 calc R U . . .
C42 C 0.64358(18) 0.26562(17) 0.49770(14) 0.0192(5) Uani 1 1 d . . . . .
C43 C 0.70702(19) 0.34546(17) 0.53798(15) 0.0215(5) Uani 1 1 d . . . . .
H43 H 0.692750 0.369904 0.580566 0.026 Uiso 1 1 calc R U . . .
C44 C 0.79201(19) 0.38838(17) 0.51392(15) 0.0219(5) Uani 1 1 d . . . . .
C45 C 0.81323(18) 0.35215(16) 0.45163(14) 0.0182(5) Uani 1 1 d . . . . .
H45 H 0.872248 0.383057 0.436857 0.022 Uiso 1 1 calc R U . . .
C46 C 0.5476(2) 0.21722(18) 0.51724(16) 0.0255(6) Uani 1 1 d . . . . .
C47 C 0.8628(2) 0.4753(2) 0.55412(18) 0.0333(7) Uani 1 1 d . . . . .
C48 C 0.81978(18) 0.16034(16) 0.38990(14) 0.0162(5) Uani 1 1 d . . . . .
C49 C 0.91026(19) 0.19424(17) 0.44606(15) 0.0210(5) Uani 1 1 d . . . . .
H49 H 0.949715 0.253372 0.452207 0.025 Uiso 1 1 calc R U . . .
C50 C 0.94402(19) 0.14390(18) 0.49307(16) 0.0246(6) Uani 1 1 d . . . . .
C51 C 0.8910(2) 0.05708(18) 0.48539(16) 0.0240(6) Uani 1 1 d . . . . .
H51 H 0.915210 0.022744 0.516648 0.029 Uiso 1 1 calc R U . . .
C52 C 0.80102(19) 0.02221(16) 0.43023(15) 0.0202(5) Uani 1 1 d . . . . .
C53 C 0.76643(18) 0.07294(16) 0.38458(14) 0.0173(5) Uani 1 1 d . . . . .
H53 H 0.703864 0.047105 0.348204 0.021 Uiso 1 1 calc R U . . .
C54 C 1.0401(2) 0.1867(2) 0.5540(2) 0.0381(7) Uani 1 1 d . . . . .
C55 C 0.7385(2) -0.07086(18) 0.41832(18) 0.0279(6) Uani 1 1 d . . . . .
C56 C 0.68119(17) 0.17045(15) 0.26941(14) 0.0154(5) Uani 1 1 d . . . . .
C57 C 0.68169(19) 0.10622(15) 0.21776(14) 0.0181(5) Uani 1 1 d . . . . .
H57 H 0.737355 0.092510 0.227356 0.022 Uiso 1 1 calc R U . . .
C58 C 0.6037(2) 0.06219(16) 0.15327(15) 0.0211(5) Uani 1 1 d . . . . .
C59 C 0.5221(2) 0.08197(16) 0.13523(15) 0.0232(6) Uani 1 1 d . . . . .
H59 H 0.468739 0.051893 0.091111 0.028 Uiso 1 1 calc R U . . .
C60 C 0.52117(19) 0.14691(16) 0.18361(15) 0.0212(5) Uani 1 1 d . . . . .
C61 C 0.59876(18) 0.18970(15) 0.24957(14) 0.0178(5) Uani 1 1 d . . . . .
H61 H 0.595410 0.233336 0.282030 0.021 Uiso 1 1 calc R U . . .
C62 C 0.6092(2) -0.00583(17) 0.10173(16) 0.0282(6) Uani 1 1 d . . . . .
C63 C 0.4366(2) 0.17229(19) 0.16572(17) 0.0301(6) Uani 1 1 d . . . . .
C64 C 0.85613(18) 0.29014(15) 0.30149(14) 0.0165(5) Uani 1 1 d . . . . .
C65 C 0.84324(18) 0.36270(16) 0.27897(14) 0.0188(5) Uani 1 1 d . . . . .
H65 H 0.791540 0.374109 0.291683 0.023 Uiso 1 1 calc R U . . .
C66 C 0.90354(19) 0.41840(16) 0.23873(15) 0.0216(5) Uani 1 1 d . . . . .
C67 C 0.9794(2) 0.40379(17) 0.21821(16) 0.0248(6) Uani 1 1 d . . . . .
H67 H 1.021183 0.442232 0.191202 0.030 Uiso 1 1 calc R U . . .
C68 C 0.9924(2) 0.33179(18) 0.23820(16) 0.0256(6) Uani 1 1 d . . . . .
C69 C 0.93216(19) 0.27623(16) 0.27958(15) 0.0210(5) Uani 1 1 d . . . . .
H69 H 0.943339 0.227599 0.293154 0.025 Uiso 1 1 calc R U . . .
C70 C 0.8877(2) 0.49581(19) 0.21839(19) 0.0324(7) Uani 1 1 d . . . . .
C71 C 1.0709(3) 0.3113(2) 0.2158(2) 0.0419(8) Uani 1 1 d . . . . .
C85 C 0.6675(9) 0.6578(6) 0.5251(6) 0.090(4) Uani 0.5 1 d D U P A -1
H85A H 0.669827 0.694295 0.570323 0.135 Uiso 0.5 1 calc R U P A -1
H85B H 0.664497 0.686492 0.478476 0.135 Uiso 0.5 1 calc R U P A -1
H85C H 0.726629 0.646078 0.535561 0.135 Uiso 0.5 1 calc R U P A -1
C82 C 0.5774(10) 0.5753(6) 0.5112(7) 0.062(4) Uani 0.5 1 d D U P A -1
C81 C 0.5908(10) 0.5045(7) 0.5338(10) 0.067(4) Uani 0.5 1 d D U P A -1
H81 H 0.655240 0.508973 0.556706 0.080 Uiso 0.5 1 calc R U P A -1
C80 C 0.5116(7) 0.4271(6) 0.5234(9) 0.039(3) Uani 0.5 1 d D U P A -1
H80 H 0.523482 0.379341 0.539128 0.047 Uiso 0.5 1 calc R U P A -1
C79 C 0.4167(9) 0.4164(10) 0.4915(10) 0.082(5) Uani 0.5 1 d D U P A -1
H79 H 0.363718 0.362453 0.485504 0.099 Uiso 0.5 1 calc R U P A -1
C84 C 0.3999(10) 0.4856(9) 0.4683(10) 0.076(5) Uani 0.5 1 d D U P A -1
H84 H 0.335340 0.481294 0.446049 0.091 Uiso 0.5 1 calc R U P A -1
C83 C 0.4817(11) 0.5622(10) 0.4789(11) 0.100(5) Uani 0.5 1 d D U P A -1
H83 H 0.470163 0.609772 0.462158 0.119 Uiso 0.5 1 calc R U P A -1
C72 C -0.1708(9) -0.1937(11) -0.0471(8) 0.177(8) Uani 0.5 1 d D U P B -1
H72A H -0.142227 -0.234078 -0.056554 0.266 Uiso 0.5 1 calc R U P B -1
H72B H -0.206833 -0.210641 -0.006555 0.266 Uiso 0.5 1 calc R U P B -1
H72C H -0.215954 -0.193259 -0.095766 0.266 Uiso 0.5 1 calc R U P B -1
C73 C -0.0875(10) -0.1036(11) -0.0193(7) 0.142(6) Uani 0.5 1 d D U P B -1
C78 C -0.1261(11) -0.0430(11) -0.0049(9) 0.154(7) Uani 0.5 1 d D U P B -1
H78 H -0.194379 -0.061168 -0.008466 0.185 Uiso 0.5 1 calc R U P B -1
C77 C -0.0629(15) 0.0449(12) 0.0147(11) 0.223(10) Uani 0.5 1 d D U P B -1
H77 H -0.087734 0.086128 0.023866 0.267 Uiso 0.5 1 calc R U P B -1
C76 C 0.0429(15) 0.0694(11) 0.0203(15) 0.199(10) Uani 0.5 1 d D U P B -1
H76 H 0.083908 0.128102 0.025803 0.239 Uiso 0.5 1 calc R U P B -1
C75 C 0.0876(13) 0.0097(11) 0.0178(14) 0.158(8) Uani 0.5 1 d D U P B -1
H75 H 0.156627 0.025810 0.032987 0.190 Uiso 0.5 1 calc R U P B -1
C74 C 0.0174(9) -0.0771(9) -0.0099(12) 0.117(5) Uani 0.5 1 d D U P B -1
H74 H 0.040961 -0.118297 -0.022321 0.141 Uiso 0.5 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.2296(19) . ?
Sn1 C1 2.237(2) . ?
Sn1 C25 2.283(3) . ?
B1 C40 1.642(3) . ?
B1 C48 1.641(4) . ?
B1 C56 1.639(3) . ?
B1 C64 1.633(3) . ?
F1 C46 1.343(3) . ?
F2 C46 1.339(3) . ?
F3 C46 1.346(3) . ?
F4 C47 1.316(4) . ?
F5 C47 1.332(4) . ?
F6 C47 1.325(4) . ?
F7 C54 1.338(4) . ?
F8 C54 1.342(4) . ?
F9 C54 1.336(4) . ?
F10 C55 1.326(3) . ?
F11 C55 1.322(3) . ?
F12 C55 1.337(4) . ?
F13 C62 1.343(4) . ?
F14 C62 1.342(3) . ?
F15 C62 1.339(3) . ?
F16 C63 1.312(4) . ?
F17 C63 1.328(4) . ?
F18 C63 1.314(4) . ?
F19 C71 1.332(4) . ?
F20 C71 1.334(4) . ?
F21 C71 1.328(4) . ?
F22 C70 1.302(4) . ?
F23 C70 1.291(4) . ?
F24 C70 1.304(4) . ?
O1 C32 1.263(3) . ?
O2 C32 1.211(4) . ?
N1 C25 1.355(3) . ?
N1 C26 1.386(4) . ?
N1 C28 1.457(3) . ?
N2 C25 1.352(3) . ?
N2 C27 1.386(4) . ?
N2 C31 1.467(4) . ?
N3 C33 1.331(4) . ?
N3 C34 1.384(4) . ?
N3 C36 1.468(4) . ?
N4 C33 1.343(3) . ?
N4 C35 1.379(4) . ?
N4 C39 1.465(4) . ?
C1 C2 1.416(3) . ?
C1 C6 1.407(4) . ?
C2 C3 1.397(4) . ?
C2 C7 1.502(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(4) . ?
C6 C16 1.507(3) . ?
C7 C8 1.406(4) . ?
C7 C12 1.408(4) . ?
C8 C9 1.392(4) . ?
C8 C13 1.510(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(4) . ?
C10 C11 1.383(4) . ?
C10 C14 1.513(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(4) . ?
C12 C15 1.510(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.405(4) . ?
C16 C21 1.404(4) . ?
C17 C18 1.395(4) . ?
C17 C22 1.511(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(4) . ?
C19 C20 1.380(4) . ?
C19 C23 1.511(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(4) . ?
C21 C24 1.506(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.355(4) . ?
C26 C29 1.493(4) . ?
C27 C30 1.499(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.508(4) . ?
C34 C35 1.356(4) . ?
C34 C37 1.486(4) . ?
C35 C38 1.495(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.407(3) . ?
C40 C45 1.398(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(4) . ?
C42 C43 1.388(4) . ?
C42 C46 1.500(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(4) . ?
C44 C45 1.397(4) . ?
C44 C47 1.498(4) . ?
C45 H45 0.9500 . ?
C48 C49 1.401(4) . ?
C48 C53 1.397(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.391(4) . ?
C50 C51 1.384(4) . ?
C50 C54 1.504(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.387(4) . ?
C52 C53 1.389(4) . ?
C52 C55 1.494(4) . ?
C53 H53 0.9500 . ?
C56 C57 1.407(3) . ?
C56 C61 1.399(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.388(4) . ?
C58 C59 1.390(4) . ?
C58 C62 1.493(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.386(4) . ?
C60 C61 1.398(4) . ?
C60 C63 1.493(4) . ?
C61 H61 0.9500 . ?
C64 C65 1.403(4) . ?
C64 C69 1.397(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.388(4) . ?
C66 C67 1.389(4) . ?
C66 C70 1.493(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.382(4) . ?
C68 C69 1.401(4) . ?
C68 C71 1.494(4) . ?
C69 H69 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C85 C82 1.512(12) . ?
C82 C81 1.376(9) . ?
C82 C83 1.371(10) . ?
C81 H81 0.9500 . ?
C81 C80 1.383(9) . ?
C80 H80 0.9500 . ?
C80 C79 1.371(9) . ?
C79 H79 0.9500 . ?
C79 C84 1.378(10) . ?
C84 H84 0.9500 . ?
C84 C83 1.393(10) . ?
C83 H83 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C73 1.552(15) . ?
C73 C78 1.424(10) . ?
C73 C74 1.451(10) . ?
C78 H78 0.9500 . ?
C78 C77 1.423(11) . ?
C77 H77 0.9500 . ?
C77 C76 1.479(11) . ?
C76 H76 0.9500 . ?
C76 C75 1.444(11) . ?
C75 H75 0.9500 . ?
C75 C74 1.449(11) . ?
C74 H74 0.9500 . ?

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
O1 Sn1 C1 93.38(8) . . ?
O1 Sn1 C25 86.41(8) . . ?
C1 Sn1 C25 96.30(9) . . ?
C48 B1 C40 103.43(19) . . ?
C56 B1 C40 112.2(2) . . ?
C56 B1 C48 112.0(2) . . ?
C64 B1 C40 112.0(2) . . ?
C64 B1 C48 113.2(2) . . ?
C64 B1 C56 104.37(19) . . ?
C32 O1 Sn1 113.30(18) . . ?
C25 N1 C26 111.4(2) . . ?
C25 N1 C28 124.4(2) . . ?
C26 N1 C28 124.2(2) . . ?
C25 N2 C27 111.3(2) . . ?
C25 N2 C31 125.2(2) . . ?
C27 N2 C31 123.4(2) . . ?
C33 N3 C34 109.8(2) . . ?
C33 N3 C36 126.2(2) . . ?
C34 N3 C36 124.0(2) . . ?
C33 N4 C35 109.4(2) . . ?
C33 N4 C39 126.1(2) . . ?
C35 N4 C39 124.4(2) . . ?
C2 C1 Sn1 114.45(17) . . ?
C6 C1 Sn1 126.62(18) . . ?
C6 C1 C2 117.5(2) . . ?
C1 C2 C7 120.6(2) . . ?
C3 C2 C1 121.4(2) . . ?
C3 C2 C7 117.9(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C16 123.9(2) . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 C16 115.8(2) . . ?
C8 C7 C2 121.4(2) . . ?
C8 C7 C12 119.4(2) . . ?
C12 C7 C2 119.2(2) . . ?
C7 C8 C13 120.9(2) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 C13 119.7(2) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.0(3) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C14 120.9(3) . . ?
C11 C10 C9 118.0(3) . . ?
C11 C10 C14 121.0(3) . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.0(3) . . ?
C12 C11 H11 119.0 . . ?
C7 C12 C15 121.2(2) . . ?
C11 C12 C7 119.3(2) . . ?
C11 C12 C15 119.4(2) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C6 120.2(2) . . ?
C21 C16 C6 120.5(2) . . ?
C21 C16 C17 119.0(2) . . ?
C16 C17 C22 121.6(2) . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 C22 118.7(2) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.8(3) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C23 120.9(3) . . ?
C20 C19 C18 118.0(2) . . ?
C20 C19 C23 121.0(3) . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 122.0(2) . . ?
C21 C20 H20 119.0 . . ?
C16 C21 C24 121.8(2) . . ?
C20 C21 C16 119.5(2) . . ?
C20 C21 C24 118.7(2) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 Sn1 131.85(18) . . ?
N2 C25 Sn1 123.64(19) . . ?
N2 C25 N1 104.4(2) . . ?
N1 C26 C29 122.8(3) . . ?
C27 C26 N1 106.3(2) . . ?
C27 C26 C29 130.9(3) . . ?
N2 C27 C30 122.5(3) . . ?
C26 C27 N2 106.6(2) . . ?
C26 C27 C30 131.0(3) . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 C33 116.3(2) . . ?
O2 C32 O1 126.5(3) . . ?
O2 C32 C33 117.0(3) . . ?
N3 C33 N4 107.3(2) . . ?
N3 C33 C32 127.5(2) . . ?
N4 C33 C32 125.0(2) . . ?
N3 C34 C37 123.0(3) . . ?
C35 C34 N3 106.6(2) . . ?
C35 C34 C37 130.5(3) . . ?
N4 C35 C38 122.9(3) . . ?
C34 C35 N4 107.0(2) . . ?
C34 C35 C38 130.1(3) . . ?
N3 C36 H36A 109.5 . . ?
N3 C36 H36B 109.5 . . ?
N3 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
N4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 B1 120.3(2) . . ?
C45 C40 B1 123.5(2) . . ?
C45 C40 C41 115.9(2) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.0(2) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 C46 117.8(2) . . ?
C43 C42 C41 121.2(2) . . ?
C43 C42 C46 121.0(2) . . ?
C42 C43 H43 121.1 . . ?
C42 C43 C44 117.7(2) . . ?
C44 C43 H43 121.1 . . ?
C43 C44 C45 121.1(2) . . ?
C43 C44 C47 120.4(2) . . ?
C45 C44 C47 118.5(2) . . ?
C40 C45 H45 119.0 . . ?
C44 C45 C40 122.0(2) . . ?
C44 C45 H45 119.0 . . ?
F1 C46 F3 105.5(2) . . ?
F1 C46 C42 112.5(2) . . ?
F2 C46 F1 107.1(2) . . ?
F2 C46 F3 106.4(2) . . ?
F2 C46 C42 113.1(2) . . ?
F3 C46 C42 111.7(2) . . ?
F4 C47 F5 108.0(3) . . ?
F4 C47 F6 106.0(3) . . ?
F4 C47 C44 113.5(3) . . ?
F5 C47 C44 111.9(3) . . ?
F6 C47 F5 104.5(3) . . ?
F6 C47 C44 112.4(3) . . ?
C49 C48 B1 120.3(2) . . ?
C53 C48 B1 124.0(2) . . ?
C53 C48 C49 115.4(2) . . ?
C48 C49 H49 119.0 . . ?
C50 C49 C48 121.9(2) . . ?
C50 C49 H49 119.0 . . ?
C49 C50 C54 118.0(3) . . ?
C51 C50 C49 121.6(2) . . ?
C51 C50 C54 120.4(3) . . ?
C50 C51 H51 121.3 . . ?
C50 C51 C52 117.3(2) . . ?
C52 C51 H51 121.3 . . ?
C51 C52 C53 120.9(2) . . ?
C51 C52 C55 121.0(2) . . ?
C53 C52 C55 118.1(2) . . ?
C48 C53 H53 118.6 . . ?
C52 C53 C48 122.8(2) . . ?
C52 C53 H53 118.6 . . ?
F7 C54 F8 105.8(3) . . ?
F7 C54 C50 112.2(3) . . ?
F8 C54 C50 112.2(3) . . ?
F9 C54 F7 106.8(3) . . ?
F9 C54 F8 106.1(3) . . ?
F9 C54 C50 113.2(3) . . ?
F10 C55 F12 104.8(3) . . ?
F10 C55 C52 112.4(2) . . ?
F11 C55 F10 107.1(2) . . ?
F11 C55 F12 105.8(3) . . ?
F11 C55 C52 114.1(2) . . ?
F12 C55 C52 112.0(2) . . ?
C57 C56 B1 120.3(2) . . ?
C61 C56 B1 123.9(2) . . ?
C61 C56 C57 115.6(2) . . ?
C56 C57 H57 118.8 . . ?
C58 C57 C56 122.3(2) . . ?
C58 C57 H57 118.8 . . ?
C57 C58 C59 121.0(2) . . ?
C57 C58 C62 119.1(3) . . ?
C59 C58 C62 119.9(2) . . ?
C58 C59 H59 121.0 . . ?
C60 C59 C58 117.9(2) . . ?
C60 C59 H59 121.0 . . ?
C59 C60 C61 120.9(2) . . ?
C59 C60 C63 120.1(2) . . ?
C61 C60 C63 118.9(2) . . ?
C56 C61 H61 118.9 . . ?
C60 C61 C56 122.2(2) . . ?
C60 C61 H61 118.9 . . ?
F13 C62 C58 111.9(2) . . ?
F14 C62 F13 106.5(2) . . ?
F14 C62 C58 112.8(3) . . ?
F15 C62 F13 107.0(3) . . ?
F15 C62 F14 105.7(2) . . ?
F15 C62 C58 112.6(2) . . ?
F16 C63 F17 105.2(3) . . ?
F16 C63 F18 107.4(3) . . ?
F16 C63 C60 114.1(3) . . ?
F17 C63 C60 112.7(2) . . ?
F18 C63 F17 104.6(3) . . ?
F18 C63 C60 112.2(2) . . ?
C65 C64 B1 119.6(2) . . ?
C69 C64 B1 124.1(2) . . ?
C69 C64 C65 116.0(2) . . ?
C64 C65 H65 118.9 . . ?
C66 C65 C64 122.2(2) . . ?
C66 C65 H65 118.9 . . ?
C65 C66 C67 120.9(2) . . ?
C65 C66 C70 119.6(3) . . ?
C67 C66 C70 119.5(2) . . ?
C66 C67 H67 120.9 . . ?
C68 C67 C66 118.1(2) . . ?
C68 C67 H67 120.9 . . ?
C67 C68 C69 120.8(3) . . ?
C67 C68 C71 120.7(3) . . ?
C69 C68 C71 118.5(3) . . ?
C64 C69 C68 122.0(2) . . ?
C64 C69 H69 119.0 . . ?
C68 C69 H69 119.0 . . ?
F22 C70 F24 105.2(3) . . ?
F22 C70 C66 112.8(3) . . ?
F23 C70 F22 105.0(3) . . ?
F23 C70 F24 105.7(3) . . ?
F23 C70 C66 113.6(3) . . ?
F24 C70 C66 113.7(2) . . ?
F19 C71 F20 106.5(3) . . ?
F19 C71 C68 113.5(3) . . ?
F20 C71 C68 111.6(3) . . ?
F21 C71 F19 106.2(3) . . ?
F21 C71 F20 105.7(3) . . ?
F21 C71 C68 112.8(3) . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
C81 C82 C85 117.6(9) . . ?
C83 C82 C85 127.3(10) . . ?
C83 C82 C81 115.1(9) . . ?
C82 C81 H81 119.6 . . ?
C82 C81 C80 120.8(9) . . ?
C80 C81 H81 119.6 . . ?
C81 C80 H80 118.7 . . ?
C79 C80 C81 122.7(9) . . ?
C79 C80 H80 118.7 . . ?
C80 C79 H79 120.8 . . ?
C80 C79 C84 118.5(9) . . ?
C84 C79 H79 120.8 . . ?
C79 C84 H84 121.5 . . ?
C79 C84 C83 117.1(9) . . ?
C83 C84 H84 121.5 . . ?
C82 C83 C84 125.9(11) . . ?
C82 C83 H83 117.0 . . ?
C84 C83 H83 117.0 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
C78 C73 C72 111.2(10) . . ?
C78 C73 C74 120.3(11) . . ?
C74 C73 C72 128.5(10) . . ?
C73 C78 H78 119.8 . . ?
C77 C78 C73 120.3(11) . . ?
C77 C78 H78 119.8 . . ?
C78 C77 H77 121.3 . . ?
C78 C77 C76 117.5(12) . . ?
C76 C77 H77 121.3 . . ?
C77 C76 H76 118.0 . . ?
C75 C76 C77 124.1(12) . . ?
C75 C76 H76 118.0 . . ?
C76 C75 H75 123.1 . . ?
C76 C75 C74 113.7(11) . . ?
C74 C75 H75 123.1 . . ?
C73 C74 H74 118.7 . . ?
C75 C74 C73 122.6(11) . . ?
C75 C74 H74 118.7 . . ?

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 O1 C32 O2 -21.9(5) . . . . ?
Sn1 O1 C32 C33 163.4(2) . . . . ?
Sn1 C1 C2 C3 -168.23(19) . . . . ?
Sn1 C1 C2 C7 7.7(3) . . . . ?
Sn1 C1 C6 C5 166.43(19) . . . . ?
Sn1 C1 C6 C16 -11.0(4) . . . . ?
B1 C40 C41 C42 174.4(2) . . . . ?
B1 C40 C45 C44 -174.1(2) . . . . ?
B1 C48 C49 C50 173.3(2) . . . . ?
B1 C48 C53 C52 -174.6(2) . . . . ?
B1 C56 C57 C58 -177.3(2) . . . . ?
B1 C56 C61 C60 175.5(2) . . . . ?
B1 C64 C65 C66 -175.1(2) . . . . ?
B1 C64 C69 C68 174.1(2) . . . . ?
O1 C32 C33 N3 35.2(4) . . . . ?
O1 C32 C33 N4 -150.6(3) . . . . ?
O2 C32 C33 N3 -140.0(4) . . . . ?
O2 C32 C33 N4 34.3(5) . . . . ?
N1 C26 C27 N2 0.3(3) . . . . ?
N1 C26 C27 C30 179.2(3) . . . . ?
N3 C34 C35 N4 0.2(3) . . . . ?
N3 C34 C35 C38 -179.9(3) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C1 C2 C7 C8 101.8(3) . . . . ?
C1 C2 C7 C12 -80.7(3) . . . . ?
C1 C6 C16 C17 -111.8(3) . . . . ?
C1 C6 C16 C21 74.1(3) . . . . ?
C2 C1 C6 C5 1.1(4) . . . . ?
C2 C1 C6 C16 -176.3(2) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C2 C7 C8 C9 -179.0(2) . . . . ?
C2 C7 C8 C13 4.3(4) . . . . ?
C2 C7 C12 C11 179.6(2) . . . . ?
C2 C7 C12 C15 -3.6(4) . . . . ?
C3 C2 C7 C8 -82.2(3) . . . . ?
C3 C2 C7 C12 95.3(3) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C4 C5 C6 C16 177.0(2) . . . . ?
C5 C6 C16 C17 70.7(3) . . . . ?
C5 C6 C16 C21 -103.4(3) . . . . ?
C6 C1 C2 C3 -1.1(4) . . . . ?
C6 C1 C2 C7 174.8(2) . . . . ?
C6 C16 C17 C18 -174.5(2) . . . . ?
C6 C16 C17 C22 4.2(4) . . . . ?
C6 C16 C21 C20 174.6(2) . . . . ?
C6 C16 C21 C24 -2.7(4) . . . . ?
C7 C2 C3 C4 -175.4(2) . . . . ?
C7 C8 C9 C10 -1.9(4) . . . . ?
C8 C7 C12 C11 -2.9(4) . . . . ?
C8 C7 C12 C15 174.0(2) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C8 C9 C10 C14 -179.9(3) . . . . ?
C9 C10 C11 C12 1.2(4) . . . . ?
C10 C11 C12 C7 0.5(4) . . . . ?
C10 C11 C12 C15 -176.4(3) . . . . ?
C12 C7 C8 C9 3.5(4) . . . . ?
C12 C7 C8 C13 -173.2(2) . . . . ?
C13 C8 C9 C10 174.9(3) . . . . ?
C14 C10 C11 C12 -179.4(3) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C17 C16 C21 C20 0.4(4) . . . . ?
C17 C16 C21 C24 -176.9(2) . . . . ?
C17 C18 C19 C20 -0.6(4) . . . . ?
C17 C18 C19 C23 175.7(2) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C19 C20 C21 C16 -0.6(4) . . . . ?
C19 C20 C21 C24 176.7(2) . . . . ?
C21 C16 C17 C18 -0.3(4) . . . . ?
C21 C16 C17 C22 178.5(2) . . . . ?
C22 C17 C18 C19 -178.4(2) . . . . ?
C23 C19 C20 C21 -175.5(2) . . . . ?
C25 N1 C26 C27 0.3(3) . . . . ?
C25 N1 C26 C29 179.8(3) . . . . ?
C25 N2 C27 C26 -0.8(3) . . . . ?
C25 N2 C27 C30 -179.9(3) . . . . ?
C26 N1 C25 Sn1 175.3(2) . . . . ?
C26 N1 C25 N2 -0.8(3) . . . . ?
C27 N2 C25 Sn1 -175.48(19) . . . . ?
C27 N2 C25 N1 1.0(3) . . . . ?
C28 N1 C25 Sn1 -7.4(4) . . . . ?
C28 N1 C25 N2 176.5(2) . . . . ?
C28 N1 C26 C27 -177.0(3) . . . . ?
C28 N1 C26 C29 2.4(4) . . . . ?
C29 C26 C27 N2 -179.1(3) . . . . ?
C29 C26 C27 C30 -0.2(6) . . . . ?
C31 N2 C25 Sn1 3.2(4) . . . . ?
C31 N2 C25 N1 179.7(2) . . . . ?
C31 N2 C27 C26 -179.5(3) . . . . ?
C31 N2 C27 C30 1.4(5) . . . . ?
C33 N3 C34 C35 0.2(3) . . . . ?
C33 N3 C34 C37 179.8(3) . . . . ?
C33 N4 C35 C34 -0.5(3) . . . . ?
C33 N4 C35 C38 179.5(3) . . . . ?
C34 N3 C33 N4 -0.5(3) . . . . ?
C34 N3 C33 C32 174.5(3) . . . . ?
C35 N4 C33 N3 0.7(3) . . . . ?
C35 N4 C33 C32 -174.5(3) . . . . ?
C36 N3 C33 N4 -177.9(3) . . . . ?
C36 N3 C33 C32 -2.9(4) . . . . ?
C36 N3 C34 C35 177.7(3) . . . . ?
C36 N3 C34 C37 -2.8(4) . . . . ?
C37 C34 C35 N4 -179.3(3) . . . . ?
C37 C34 C35 C38 0.6(6) . . . . ?
C39 N4 C33 N3 -175.9(3) . . . . ?
C39 N4 C33 C32 8.9(4) . . . . ?
C39 N4 C35 C34 176.1(3) . . . . ?
C39 N4 C35 C38 -3.8(4) . . . . ?
C40 B1 C48 C49 -69.1(3) . . . . ?
C40 B1 C48 C53 103.7(3) . . . . ?
C40 B1 C56 C57 -161.6(2) . . . . ?
C40 B1 C56 C61 24.3(3) . . . . ?
C40 B1 C64 C65 -45.1(3) . . . . ?
C40 B1 C64 C69 141.6(2) . . . . ?
C40 C41 C42 C43 -0.6(4) . . . . ?
C40 C41 C42 C46 176.6(2) . . . . ?
C41 C40 C45 C44 -0.5(4) . . . . ?
C41 C42 C43 C44 0.5(4) . . . . ?
C41 C42 C46 F1 41.0(3) . . . . ?
C41 C42 C46 F2 162.6(2) . . . . ?
C41 C42 C46 F3 -77.4(3) . . . . ?
C42 C43 C44 C45 -0.4(4) . . . . ?
C42 C43 C44 C47 179.1(3) . . . . ?
C43 C42 C46 F1 -141.7(3) . . . . ?
C43 C42 C46 F2 -20.2(4) . . . . ?
C43 C42 C46 F3 99.8(3) . . . . ?
C43 C44 C45 C40 0.4(4) . . . . ?
C43 C44 C47 F4 10.2(4) . . . . ?
C43 C44 C47 F5 -112.3(3) . . . . ?
C43 C44 C47 F6 130.5(3) . . . . ?
C45 C40 C41 C42 0.6(4) . . . . ?
C45 C44 C47 F4 -170.3(3) . . . . ?
C45 C44 C47 F5 67.2(4) . . . . ?
C45 C44 C47 F6 -49.9(4) . . . . ?
C46 C42 C43 C44 -176.6(2) . . . . ?
C47 C44 C45 C40 -179.1(3) . . . . ?
C48 B1 C40 C41 -76.6(3) . . . . ?
C48 B1 C40 C45 96.7(3) . . . . ?
C48 B1 C56 C57 -45.8(3) . . . . ?
C48 B1 C56 C61 140.1(2) . . . . ?
C48 B1 C64 C65 -161.5(2) . . . . ?
C48 B1 C64 C69 25.2(3) . . . . ?
C48 C49 C50 C51 1.7(4) . . . . ?
C48 C49 C50 C54 -177.5(3) . . . . ?
C49 C48 C53 C52 -1.4(4) . . . . ?
C49 C50 C51 C52 -1.8(4) . . . . ?
C49 C50 C54 F7 56.1(4) . . . . ?
C49 C50 C54 F8 -62.9(4) . . . . ?
C49 C50 C54 F9 177.1(3) . . . . ?
C50 C51 C52 C53 0.3(4) . . . . ?
C50 C51 C52 C55 -179.6(2) . . . . ?
C51 C50 C54 F7 -123.1(3) . . . . ?
C51 C50 C54 F8 117.9(3) . . . . ?
C51 C50 C54 F9 -2.1(4) . . . . ?
C51 C52 C53 C48 1.4(4) . . . . ?
C51 C52 C55 F10 122.8(3) . . . . ?
C51 C52 C55 F11 0.5(4) . . . . ?
C51 C52 C55 F12 -119.6(3) . . . . ?
C53 C48 C49 C50 -0.1(4) . . . . ?
C53 C52 C55 F10 -57.1(3) . . . . ?
C53 C52 C55 F11 -179.4(3) . . . . ?
C53 C52 C55 F12 60.5(3) . . . . ?
C54 C50 C51 C52 177.4(3) . . . . ?
C55 C52 C53 C48 -178.7(2) . . . . ?
C56 B1 C40 C41 44.3(3) . . . . ?
C56 B1 C40 C45 -142.4(2) . . . . ?
C56 B1 C48 C49 169.9(2) . . . . ?
C56 B1 C48 C53 -17.3(3) . . . . ?
C56 B1 C64 C65 76.4(3) . . . . ?
C56 B1 C64 C69 -96.9(3) . . . . ?
C56 C57 C58 C59 2.3(4) . . . . ?
C56 C57 C58 C62 -179.3(2) . . . . ?
C57 C56 C61 C60 1.1(3) . . . . ?
C57 C58 C59 C60 0.0(4) . . . . ?
C57 C58 C62 F13 36.6(3) . . . . ?
C57 C58 C62 F14 156.7(2) . . . . ?
C57 C58 C62 F15 -83.9(3) . . . . ?
C58 C59 C60 C61 -1.6(4) . . . . ?
C58 C59 C60 C63 178.4(2) . . . . ?
C59 C58 C62 F13 -144.9(2) . . . . ?
C59 C58 C62 F14 -24.9(3) . . . . ?
C59 C58 C62 F15 94.6(3) . . . . ?
C59 C60 C61 C56 1.0(4) . . . . ?
C59 C60 C63 F16 2.0(4) . . . . ?
C59 C60 C63 F17 -118.0(3) . . . . ?
C59 C60 C63 F18 124.3(3) . . . . ?
C61 C56 C57 C58 -2.7(3) . . . . ?
C61 C60 C63 F16 -178.1(3) . . . . ?
C61 C60 C63 F17 62.0(3) . . . . ?
C61 C60 C63 F18 -55.7(4) . . . . ?
C62 C58 C59 C60 -178.5(2) . . . . ?
C63 C60 C61 C56 -178.9(2) . . . . ?
C64 B1 C40 C41 161.2(2) . . . . ?
C64 B1 C40 C45 -25.5(3) . . . . ?
C64 B1 C48 C49 52.3(3) . . . . ?
C64 B1 C48 C53 -134.9(2) . . . . ?
C64 B1 C56 C57 77.0(3) . . . . ?
C64 B1 C56 C61 -97.1(3) . . . . ?
C64 C65 C66 C67 0.7(4) . . . . ?
C64 C65 C66 C70 -178.3(2) . . . . ?
C65 C64 C69 C68 0.5(4) . . . . ?
C65 C66 C67 C68 0.7(4) . . . . ?
C65 C66 C70 F22 -150.4(3) . . . . ?
C65 C66 C70 F23 90.3(4) . . . . ?
C65 C66 C70 F24 -30.6(4) . . . . ?
C66 C67 C68 C69 -1.5(4) . . . . ?
C66 C67 C68 C71 178.3(3) . . . . ?
C67 C66 C70 F22 30.6(4) . . . . ?
C67 C66 C70 F23 -88.7(4) . . . . ?
C67 C66 C70 F24 150.4(3) . . . . ?
C67 C68 C69 C64 0.8(4) . . . . ?
C67 C68 C71 F19 -1.7(5) . . . . ?
C67 C68 C71 F20 -122.0(3) . . . . ?
C67 C68 C71 F21 119.1(3) . . . . ?
C69 C64 C65 C66 -1.3(4) . . . . ?
C69 C68 C71 F19 178.0(3) . . . . ?
C69 C68 C71 F20 57.8(4) . . . . ?
C69 C68 C71 F21 -61.1(4) . . . . ?
C70 C66 C67 C68 179.7(3) . . . . ?
C71 C68 C69 C64 -178.9(3) . . . . ?
C85 C82 C81 C80 179.5(12) . . . . ?
C85 C82 C83 C84 -178.6(13) . . . . ?
C82 C81 C80 C79 -1(2) . . . . ?
C81 C82 C83 C84 1(2) . . . . ?
C81 C80 C79 C84 0(2) . . . . ?
C80 C79 C84 C83 0(2) . . . . ?
C79 C84 C83 C82 -1(3) . . . . ?
C83 C82 C81 C80 0.1(15) . . . . ?
C72 C73 C78 C77 -174.7(11) . . . . ?
C72 C73 C74 C75 -179.1(14) . . . . ?
C73 C78 C77 C76 -1(2) . . . . ?
C78 C73 C74 C75 3(2) . . . . ?
C78 C77 C76 C75 -9(3) . . . . ?
C77 C76 C75 C74 15(3) . . . . ?
C76 C75 C74 C73 -11(3) . . . . ?
C74 C73 C78 C77 3.4(15) . . . . ?

_smtbx_masks_special_details     ?
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 0.012 0.007 0.247 243.4 43.3 '1 toluene'
2 -0.012 -0.007 0.753 243.4 43.2 '1 toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu-3470
_database_code_depnum_ccdc_archive 'CCDC 2255434'
loop_
_audit_author_name
_audit_author_address
'John Kelly'
;Technical University Munich
Germany
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2025-01-16 downloaded from the CCDC.
;
_audit_creation_date             2023-04-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4232(4)
_cell_length_b                   17.0569(6)
_cell_length_c                   18.5469(7)
_cell_angle_alpha                102.535(3)
_cell_angle_beta                 101.839(3)
_cell_angle_gamma                109.969(3)
_cell_volume                     3711.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8008
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.6920
_cell_measurement_theta_min      2.5250
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.712
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11675
_reflns_number_total             14585
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.040
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_smtbx_masks_special_details     ?
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 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_niude13_0m
_database_code_depnum_ccdc_archive 'CCDC 2255355'
loop_
_audit_author_name
_audit_author_address
'John Kelly'
;Technical University Munich
Germany
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2025-01-16 downloaded from the CCDC.
;
_audit_creation_date             2023-04-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H49 N4 O4 Sn, C32 H12 B F24'
_chemical_formula_sum            'C72 H61 B F24 N4 O4 Sn'
_chemical_formula_weight         1631.74
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4739(5)
_cell_length_b                   16.0890(8)
_cell_length_c                   23.3384(11)
_cell_angle_alpha                109.831(2)
_cell_angle_beta                 92.107(2)
_cell_angle_gamma                102.860(2)
_cell_volume                     3579.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9601
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7055
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0809 before and 0.0415 after correction.
The Ratio of minimum to maximum transmission is 0.9467.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 -1.00 0.0830
-2.00 0.00 3.00 0.0920
-1.00 0.00 -3.00 0.0530
1.00 -3.00 -4.00 0.1230
-1.00 -6.00 2.00 0.1330
3.00 -5.00 5.00 0.0710
4.00 -3.00 1.00 0.0980
1.00 -1.00 5.00 0.0360
5.00 4.00 -6.00 0.1360
1.00 0.00 2.00 0.0480
1.00 1.00 6.00 0.0240

_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.106
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            66144
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.932
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12278
_reflns_number_total             13105
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1206
_refine_ls_number_reflns         13105
_refine_ls_number_restraints     737
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.027
_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)+(0.0269P)²+4.1014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0719
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-C47 \\sim F1A-C47
 with sigma of 0.02
 F2-C47 \\sim F2A-C47
 with sigma of 0.02
 F3-C47 \\sim F3A-C47
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1D \\sim N2D \\sim C25D \\sim C26D \\sim C27D \\sim C28D \\sim C29D \\sim C30D
\\sim C31D \\sim N1 \\sim N2 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29
\\sim C30 \\sim C31: within 2A with sigma of 0.001 and sigma for terminal atoms
of 0.002 within 2A
N3D \\sim N4D \\sim C32D \\sim C33D \\sim C34D \\sim C35D \\sim C36D \\sim C37D
\\sim C38D \\sim N3 \\sim N4 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36
\\sim C37 \\sim C38: within 2A with sigma of 0.001 and sigma for terminal atoms
of 0.002 within 2A
C56D \\sim F10D \\sim F11D \\sim F12D \\sim C56 \\sim F10 \\sim F11 \\sim F12:
within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
4. Same fragment restrains
{C56D, F10D, F11D, F12D, C56, F10, F11, F12} sigma for 1-2: 0.001, 1-3: 0.04
as in
{C56, F10, F11, F12, C56D, F10D, F11D, F12D}
{N3D, N4D, C32D, C33D, C34D, C35D, C36D, C37D, C38D, N3, N4, C32, C33, C34,
C35, C36, C37, C38} sigma for 1-2: 0.001, 1-3: 0.04
as in
{N3, N4, C32, C33, C34, C35, C36, C37, C38, N3D, N4D, C32D, C33D, C34D, C35D,
C36D, C37D, C38D}
{N1D, N2D, C25D, C26D, C27D, C28D, C29D, C30D, C31D, N1, N2, C25, C26, C27,
C28, C29, C30, C31} sigma for 1-2: 0.001, 1-3: 0.04
as in
{N1, N2, C25, C26, C27, C28, C29, C30, C31, N1D, N2D, C25D, C26D, C27D, C28D,
C29D, C30D, C31D}
5. Others
 Sof(N1D)=Sof(N2D)=Sof(C25D)=Sof(C26D)=Sof(C27D)=Sof(C28D)=Sof(H28d)=Sof(H28e)=
 Sof(H28f)=Sof(C29D)=Sof(H29d)=Sof(H29e)=Sof(H29f)=Sof(C30D)=Sof(H30d)=
 Sof(H30e)=Sof(H30f)=Sof(C31D)=Sof(H31d)=Sof(H31e)=Sof(H31f)=1-FVAR(1)
 Sof(N1)=Sof(N2)=Sof(C25)=Sof(C26)=Sof(C27)=Sof(C28)=Sof(H28a)=Sof(H28b)=
 Sof(H28c)=Sof(C29)=Sof(H29a)=Sof(H29b)=Sof(H29c)=Sof(C30)=Sof(H30a)=Sof(H30b)=
 Sof(H30c)=Sof(C31)=Sof(H31a)=Sof(H31b)=Sof(H31c)=FVAR(1)
 Sof(N3D)=Sof(N4D)=Sof(C32D)=Sof(C33D)=Sof(C34D)=Sof(C35D)=Sof(H35d)=Sof(H35e)=
 Sof(H35f)=Sof(C36D)=Sof(H36d)=Sof(H36e)=Sof(H36f)=Sof(C37D)=Sof(H37d)=
 Sof(H37e)=Sof(H37f)=Sof(C38D)=Sof(H38d)=Sof(H38e)=Sof(H38f)=1-FVAR(2)
 Sof(N3)=Sof(N4)=Sof(C32)=Sof(C33)=Sof(C34)=Sof(C35)=Sof(H35a)=Sof(H35b)=
 Sof(H35c)=Sof(C36)=Sof(H36a)=Sof(H36b)=Sof(H36c)=Sof(C37)=Sof(H37a)=Sof(H37b)=
 Sof(H37c)=Sof(C38)=Sof(H38a)=Sof(H38b)=Sof(H38c)=FVAR(2)
 Sof(C56D)=Sof(F10D)=Sof(F11D)=Sof(F12D)=1-FVAR(3)
 Sof(C56)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(3)
 Sof(F2A)=Sof(F1A)=Sof(F3A)=1-FVAR(4)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(4)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C18(H18), C20(H20), C42(H42),
 C44(H44), C46(H46), C50(H50), C52(H52), C54(H54), C58(H58), C60(H60), C62(H62),
  C66(H66), C68(H68), C70(H70)
6.b Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C22(H22a,H22b,
 H22c), C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C28(H28a,H28b,H28c), C29(H29a,
 H29b,H29c), C30(H30a,H30b,H30c), C31(H31a,H31b,H31c), C28D(H28d,H28e,H28f),
 C29D(H29d,H29e,H29f), C30D(H30d,H30e,H30f), C31D(H31d,H31e,H31f), C35(H35a,
 H35b,H35c), C36(H36a,H36b,H36c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c),
 C35D(H35d,H35e,H35f), C36D(H36d,H36e,H36f), C37D(H37d,H37e,H37f), C38D(H38d,
 H38e,H38f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.69210(2) 0.96866(2) 0.36050(2) 0.02166(5) Uani 1 1 d . . . . .
F4 F 0.87089(15) 0.55809(14) 0.02569(8) 0.0625(5) Uani 1 1 d . . . . .
F5 F 0.7423(2) 0.42845(11) -0.02925(8) 0.0730(6) Uani 1 1 d . . . . .
F6 F 0.69893(15) 0.55147(10) -0.02840(6) 0.0433(3) Uani 1 1 d . . . . .
F7 F 1.11366(14) 0.49124(10) 0.21583(7) 0.0531(4) Uani 1 1 d . . . . .
F8 F 1.08602(14) 0.47686(11) 0.12201(9) 0.0555(4) Uani 1 1 d . . . . .
F9 F 1.19413(12) 0.39522(9) 0.14895(8) 0.0456(4) Uani 1 1 d . . . . .
F13 F 0.32128(14) 0.07061(11) 0.19674(8) 0.0499(4) Uani 1 1 d . . . . .
F14 F 0.13824(14) 0.10492(10) 0.18726(7) 0.0440(4) Uani 1 1 d . . . . .
F15 F 0.18151(17) -0.00593(9) 0.11684(7) 0.0492(4) Uani 1 1 d . . . . .
F16 F 0.14095(15) 0.11059(9) -0.04812(6) 0.0426(4) Uani 1 1 d . . . . .
F17 F 0.14571(17) 0.25180(10) -0.00820(7) 0.0524(4) Uani 1 1 d . . . . .
F18 F 0.30724(15) 0.21231(11) -0.05329(6) 0.0493(4) Uani 1 1 d . . . . .
F19 F 0.86763(15) 0.44656(11) 0.38384(7) 0.0509(4) Uani 1 1 d . . . . .
F20 F 0.77180(16) 0.53376(12) 0.44934(6) 0.0526(4) Uani 1 1 d . . . . .
F21 F 0.87723(15) 0.58156(10) 0.38517(7) 0.0490(4) Uani 1 1 d . . . . .
O1 O 0.59065(14) 1.06706(10) 0.41404(6) 0.0251(3) Uani 1 1 d . . . . .
O2 O 0.68615(18) 1.05872(12) 0.49842(8) 0.0414(4) Uani 1 1 d . . . . .
O3 O 0.58526(14) 0.96277(10) 0.27425(6) 0.0274(3) Uani 1 1 d . . . . .
O4 O 0.39352(17) 0.91970(14) 0.30796(7) 0.0477(5) Uani 1 1 d . . . . .
C1 C 0.8659(2) 1.07027(13) 0.35126(9) 0.0209(4) Uani 1 1 d . . . . .
C2 C 0.8891(2) 1.16565(13) 0.36583(9) 0.0246(4) Uani 1 1 d . . . . .
C3 C 1.0085(2) 1.21517(14) 0.35613(10) 0.0319(5) Uani 1 1 d . . . . .
H3 H 1.023218 1.279217 0.366334 0.038 Uiso 1 1 calc R U . . .
C4 C 1.1054(2) 1.17298(15) 0.33209(11) 0.0340(5) Uani 1 1 d . . . . .
H4 H 1.185881 1.207699 0.325599 0.041 Uiso 1 1 calc R U . . .
C5 C 1.0850(2) 1.07947(14) 0.31735(10) 0.0283(5) Uani 1 1 d . . . . .
H5 H 1.151389 1.049996 0.300614 0.034 Uiso 1 1 calc R U . . .
C6 C 0.9670(2) 1.02892(13) 0.32715(9) 0.0214(4) Uani 1 1 d . . . . .
C7 C 0.7892(2) 1.21714(13) 0.39162(10) 0.0260(4) Uani 1 1 d . . . . .
C8 C 0.7981(2) 1.26217(14) 0.45561(10) 0.0307(5) Uani 1 1 d . . . . .
C9 C 0.7042(2) 1.30910(14) 0.47926(11) 0.0341(5) Uani 1 1 d . . . . .
H9 H 0.710351 1.339239 0.522383 0.041 Uiso 1 1 calc R U . . .
C10 C 0.6019(3) 1.31328(15) 0.44187(11) 0.0347(5) Uani 1 1 d . . . . .
C11 C 0.5967(2) 1.27075(15) 0.37907(11) 0.0333(5) Uani 1 1 d . . . . .
H11 H 0.527698 1.273802 0.352849 0.040 Uiso 1 1 calc R U . . .
C12 C 0.6893(2) 1.22358(13) 0.35302(10) 0.0289(5) Uani 1 1 d . . . . .
C13 C 0.9078(3) 1.25893(18) 0.49783(11) 0.0419(6) Uani 1 1 d . . . . .
H13A H 0.904307 1.195267 0.492275 0.063 Uiso 1 1 calc R U . . .
H13B H 0.897275 1.291960 0.540487 0.063 Uiso 1 1 calc R U . . .
H13C H 0.992986 1.287473 0.488210 0.063 Uiso 1 1 calc R U . . .
C14 C 0.5014(3) 1.36460(18) 0.46914(13) 0.0469(7) Uani 1 1 d . . . . .
H14A H 0.424734 1.347289 0.438362 0.070 Uiso 1 1 calc R U . . .
H14B H 0.540692 1.430354 0.481987 0.070 Uiso 1 1 calc R U . . .
H14C H 0.473416 1.349504 0.504790 0.070 Uiso 1 1 calc R U . . .
C15 C 0.6834(3) 1.18337(16) 0.28422(11) 0.0367(5) Uani 1 1 d . . . . .
H15A H 0.592142 1.168987 0.265451 0.055 Uiso 1 1 calc R U . . .
H15B H 0.714480 1.127468 0.272859 0.055 Uiso 1 1 calc R U . . .
H15C H 0.739608 1.227499 0.269604 0.055 Uiso 1 1 calc R U . . .
C16 C 0.94514(19) 0.92708(13) 0.30848(9) 0.0197(4) Uani 1 1 d . . . . .
C17 C 0.89461(19) 0.87158(13) 0.24734(9) 0.0213(4) Uani 1 1 d . . . . .
C18 C 0.8689(2) 0.77752(14) 0.23055(9) 0.0242(4) Uani 1 1 d . . . . .
H18 H 0.831817 0.740134 0.189664 0.029 Uiso 1 1 calc R U . . .
C19 C 0.8956(2) 0.73632(14) 0.27135(10) 0.0259(4) Uani 1 1 d . . . . .
C20 C 0.9470(2) 0.79196(14) 0.33132(10) 0.0251(4) Uani 1 1 d . . . . .
H20 H 0.966226 0.764691 0.359805 0.030 Uiso 1 1 calc R U . . .
C21 C 0.97104(19) 0.88665(14) 0.35085(9) 0.0221(4) Uani 1 1 d . . . . .
C22 C 0.8681(2) 0.91284(15) 0.20049(10) 0.0306(5) Uani 1 1 d . . . . .
H22A H 0.951863 0.938634 0.188226 0.046 Uiso 1 1 calc R U . . .
H22B H 0.822995 0.961213 0.218289 0.046 Uiso 1 1 calc R U . . .
H22C H 0.812251 0.865552 0.164439 0.046 Uiso 1 1 calc R U . . .
C23 C 0.8704(3) 0.63397(15) 0.25090(12) 0.0398(6) Uani 1 1 d . . . . .
H23A H 0.865379 0.608076 0.206095 0.060 Uiso 1 1 calc R U . . .
H23B H 0.786929 0.609101 0.263794 0.060 Uiso 1 1 calc R U . . .
H23C H 0.942567 0.618203 0.269522 0.060 Uiso 1 1 calc R U . . .
C24 C 1.0174(2) 0.94346(15) 0.41747(10) 0.0324(5) Uani 1 1 d . . . . .
H24A H 1.076839 1.001685 0.420654 0.049 Uiso 1 1 calc R U . . .
H24B H 1.064377 0.910667 0.435928 0.049 Uiso 1 1 calc R U . . .
H24C H 0.941117 0.954973 0.439134 0.049 Uiso 1 1 calc R U . . .
N1 N 0.4177(8) 1.1518(6) 0.4958(3) 0.0286(4) Uani 0.264(4) 1 d D U P A 1
N2 N 0.5728(7) 1.1936(6) 0.5710(4) 0.0282(4) Uani 0.264(4) 1 d D U P A 1
C25 C 0.5362(9) 1.1421(9) 0.5115(4) 0.0280(5) Uani 0.264(4) 1 d D U P A 1
C26 C 0.3761(7) 1.2088(6) 0.5472(4) 0.0288(4) Uani 0.264(4) 1 d D U P A 1
C27 C 0.4729(8) 1.2342(6) 0.5938(3) 0.0288(4) Uani 0.264(4) 1 d D U P A 1
C28 C 0.3431(11) 1.1114(8) 0.4346(4) 0.0309(9) Uani 0.264(4) 1 d D U P A 1
H28A H 0.391712 1.136452 0.406575 0.046 Uiso 0.264(4) 1 calc R U P A 1
H28B H 0.256752 1.125724 0.436489 0.046 Uiso 0.264(4) 1 calc R U P A 1
H28C H 0.330710 1.045096 0.419616 0.046 Uiso 0.264(4) 1 calc R U P A 1
C29 C 0.2451(7) 1.2301(6) 0.5429(5) 0.0329(9) Uani 0.264(4) 1 d D U P A 1
H29A H 0.243644 1.262351 0.514129 0.049 Uiso 0.264(4) 1 calc R U P A 1
H29B H 0.230458 1.268640 0.583487 0.049 Uiso 0.264(4) 1 calc R U P A 1
H29C H 0.175382 1.173162 0.528266 0.049 Uiso 0.264(4) 1 calc R U P A 1
C30 C 0.4757(11) 1.2927(6) 0.6593(3) 0.0317(9) Uani 0.264(4) 1 d D U P A 1
H30A H 0.548030 1.347811 0.669964 0.048 Uiso 0.264(4) 1 calc R U P A 1
H30B H 0.489097 1.258628 0.685856 0.048 Uiso 0.264(4) 1 calc R U P A 1
H30C H 0.391715 1.309897 0.665207 0.048 Uiso 0.264(4) 1 calc R U P A 1
C31 C 0.7005(8) 1.2115(7) 0.6066(4) 0.0300(8) Uani 0.264(4) 1 d D U P A 1
H31A H 0.766160 1.196138 0.578620 0.045 Uiso 0.264(4) 1 calc R U P A 1
H31B H 0.692042 1.174105 0.632497 0.045 Uiso 0.264(4) 1 calc R U P A 1
H31C H 0.728718 1.276193 0.632626 0.045 Uiso 0.264(4) 1 calc R U P A 1
N1D N 0.3998(3) 1.1412(2) 0.47954(13) 0.0284(4) Uani 0.736(4) 1 d D U P A 2
N2D N 0.5291(3) 1.1880(2) 0.56491(13) 0.0280(4) Uani 0.736(4) 1 d D U P A 2
C25D C 0.5131(4) 1.1364(3) 0.50512(16) 0.0278(4) Uani 0.736(4) 1 d D U P A 2
C26D C 0.3420(3) 1.1973(2) 0.52468(17) 0.0291(4) Uani 0.736(4) 1 d D U P A 2
C27D C 0.4233(4) 1.2269(2) 0.57741(16) 0.0284(4) Uani 0.736(4) 1 d D U P A 2
C28D C 0.3441(4) 1.0954(3) 0.41506(16) 0.0334(6) Uani 0.736(4) 1 d D U P A 2
H28D H 0.398939 1.122648 0.389736 0.050 Uiso 0.736(4) 1 calc R U P A 2
H28E H 0.254301 1.102551 0.409982 0.050 Uiso 0.736(4) 1 calc R U P A 2
H28F H 0.341638 1.030369 0.402272 0.050 Uiso 0.736(4) 1 calc R U P A 2
C29D C 0.2139(3) 1.2176(2) 0.51160(19) 0.0356(6) Uani 0.736(4) 1 d D U P A 2
H29D H 0.220853 1.244550 0.479626 0.053 Uiso 0.736(4) 1 calc R U P A 2
H29E H 0.193186 1.260550 0.549063 0.053 Uiso 0.736(4) 1 calc R U P A 2
H29F H 0.143735 1.160903 0.497540 0.053 Uiso 0.736(4) 1 calc R U P A 2
C30D C 0.4121(4) 1.2885(2) 0.64043(15) 0.0331(6) Uani 0.736(4) 1 d D U P A 2
H30D H 0.491750 1.338846 0.655301 0.050 Uiso 0.736(4) 1 calc R U P A 2
H30E H 0.402328 1.253958 0.668136 0.050 Uiso 0.736(4) 1 calc R U P A 2
H30F H 0.334801 1.313033 0.639162 0.050 Uiso 0.736(4) 1 calc R U P A 2
C31D C 0.6427(4) 1.2052(2) 0.60965(14) 0.0315(6) Uani 0.736(4) 1 d D U P A 2
H31D H 0.710449 1.177621 0.588548 0.047 Uiso 0.736(4) 1 calc R U P A 2
H31E H 0.614563 1.178261 0.640441 0.047 Uiso 0.736(4) 1 calc R U P A 2
H31F H 0.678962 1.271107 0.629868 0.047 Uiso 0.736(4) 1 calc R U P A 2
N3 N 0.2709(5) 0.8213(3) 0.18898(16) 0.0236(4) Uani 0.581(7) 1 d D U P B 1
N4 N 0.4222(4) 0.8959(3) 0.15110(18) 0.0240(4) Uani 0.581(7) 1 d D U P B 1
C32 C 0.3869(6) 0.8844(6) 0.2032(2) 0.0236(4) Uani 0.581(7) 1 d D U P B 1
C33 C 0.2318(4) 0.7923(3) 0.12669(17) 0.0245(4) Uani 0.581(7) 1 d D U P B 1
C34 C 0.3265(4) 0.8381(3) 0.10304(16) 0.0247(4) Uani 0.581(7) 1 d D U P B 1
C35 C 0.1988(5) 0.7829(4) 0.2307(2) 0.0246(8) Uani 0.581(7) 1 d D U P B 1
H35A H 0.134704 0.725640 0.206685 0.037 Uiso 0.581(7) 1 calc R U P B 1
H35B H 0.152402 0.826363 0.255667 0.037 Uiso 0.581(7) 1 calc R U P B 1
H35C H 0.261139 0.771148 0.257526 0.037 Uiso 0.581(7) 1 calc R U P B 1
C36 C 0.1078(4) 0.7216(4) 0.0950(2) 0.0306(7) Uani 0.581(7) 1 d D U P B 1
H36A H 0.102115 0.709991 0.050812 0.046 Uiso 0.581(7) 1 calc R U P B 1
H36B H 0.031543 0.743389 0.111201 0.046 Uiso 0.581(7) 1 calc R U P B 1
H36C H 0.108242 0.665037 0.102080 0.046 Uiso 0.581(7) 1 calc R U P B 1
C37 C 0.3408(5) 0.8348(4) 0.03869(17) 0.0302(7) Uani 0.581(7) 1 d D U P B 1
H37A H 0.424287 0.819948 0.027138 0.045 Uiso 0.581(7) 1 calc R U P B 1
H37B H 0.340341 0.894354 0.036236 0.045 Uiso 0.581(7) 1 calc R U P B 1
H37C H 0.267240 0.787991 0.010623 0.045 Uiso 0.581(7) 1 calc R U P B 1
C38 C 0.5394(5) 0.9603(4) 0.1451(2) 0.0265(7) Uani 0.581(7) 1 d D U P B 1
H38A H 0.599030 0.926384 0.121709 0.040 Uiso 0.581(7) 1 calc R U P B 1
H38B H 0.584701 0.999708 0.186021 0.040 Uiso 0.581(7) 1 calc R U P B 1
H38C H 0.512945 0.997736 0.123669 0.040 Uiso 0.581(7) 1 calc R U P B 1
N3D N 0.2800(7) 0.8311(5) 0.1825(2) 0.0240(4) Uani 0.419(7) 1 d D U P B 2
N4D N 0.4511(5) 0.9042(5) 0.1540(2) 0.0240(4) Uani 0.419(7) 1 d D U P B 2
C32D C 0.4014(8) 0.8873(9) 0.2023(3) 0.0237(4) Uani 0.419(7) 1 d D U P B 2
C33D C 0.2526(5) 0.8125(4) 0.1204(2) 0.0247(4) Uani 0.419(7) 1 d D U P B 2
C34D C 0.3582(6) 0.8587(4) 0.1027(2) 0.0248(4) Uani 0.419(7) 1 d D U P B 2
C35D C 0.1915(8) 0.7915(6) 0.2189(3) 0.0252(9) Uani 0.419(7) 1 d D U P B 2
H35D H 0.113635 0.747856 0.191962 0.038 Uiso 0.419(7) 1 calc R U P B 2
H35E H 0.163852 0.840097 0.250283 0.038 Uiso 0.419(7) 1 calc R U P B 2
H35F H 0.237826 0.759927 0.238745 0.038 Uiso 0.419(7) 1 calc R U P B 2
C36D C 0.1226(5) 0.7529(5) 0.0862(3) 0.0297(8) Uani 0.419(7) 1 d D U P B 2
H36D H 0.116255 0.752734 0.044196 0.045 Uiso 0.419(7) 1 calc R U P B 2
H36E H 0.051245 0.776160 0.106908 0.045 Uiso 0.419(7) 1 calc R U P B 2
H36F H 0.114961 0.690522 0.085174 0.045 Uiso 0.419(7) 1 calc R U P B 2
C37D C 0.3805(7) 0.8670(5) 0.0415(2) 0.0298(8) Uani 0.419(7) 1 d D U P B 2
H37D H 0.302439 0.830955 0.011794 0.045 Uiso 0.419(7) 1 calc R U P B 2
H37E H 0.457413 0.844331 0.027358 0.045 Uiso 0.419(7) 1 calc R U P B 2
H37F H 0.396187 0.931193 0.045467 0.045 Uiso 0.419(7) 1 calc R U P B 2
C38D C 0.5768(6) 0.9655(5) 0.1533(3) 0.0257(8) Uani 0.419(7) 1 d D U P B 2
H38D H 0.619519 0.935244 0.118222 0.038 Uiso 0.419(7) 1 calc R U P B 2
H38E H 0.634309 0.980894 0.191430 0.038 Uiso 0.419(7) 1 calc R U P B 2
H38F H 0.560921 1.021438 0.149755 0.038 Uiso 0.419(7) 1 calc R U P B 2
C39 C 0.6083(2) 1.08331(14) 0.47134(10) 0.0263(4) Uani 1 1 d . . . . .
C40 C 0.4614(2) 0.92640(15) 0.26761(10) 0.0291(5) Uani 1 1 d . . . . .
C41 C 0.59735(18) 0.44588(12) 0.13705(9) 0.0185(4) Uani 1 1 d . . . . .
C42 C 0.53810(19) 0.51800(13) 0.16152(9) 0.0214(4) Uani 1 1 d . . . . .
H42 H 0.492538 0.520980 0.196340 0.026 Uiso 1 1 calc R U . . .
C43 C 0.5440(2) 0.58579(13) 0.13625(10) 0.0244(4) Uani 1 1 d . . . . .
C44 C 0.6101(2) 0.58508(13) 0.08596(10) 0.0258(4) Uani 1 1 d . . . . .
H44 H 0.615384 0.632034 0.069461 0.031 Uiso 1 1 calc R U . . .
C45 C 0.6684(2) 0.51403(14) 0.06043(9) 0.0236(4) Uani 1 1 d . . . . .
C46 C 0.66160(19) 0.44608(13) 0.08532(9) 0.0207(4) Uani 1 1 d . . . . .
H46 H 0.702075 0.397879 0.066558 0.025 Uiso 1 1 calc R U . . .
C48 C 0.7450(2) 0.51270(16) 0.00745(10) 0.0329(5) Uani 1 1 d . . . . .
C49 C 0.72312(18) 0.32579(13) 0.15177(8) 0.0174(4) Uani 1 1 d . . . . .
C50 C 0.84727(19) 0.38659(13) 0.16166(9) 0.0195(4) Uani 1 1 d . . . . .
H50 H 0.852931 0.450215 0.177386 0.023 Uiso 1 1 calc R U . . .
C51 C 0.96243(19) 0.35824(13) 0.14957(9) 0.0213(4) Uani 1 1 d . . . . .
C52 C 0.95936(19) 0.26607(14) 0.12710(9) 0.0224(4) Uani 1 1 d . . . . .
H52 H 1.037831 0.246100 0.118928 0.027 Uiso 1 1 calc R U . . .
C53 C 0.8377(2) 0.20400(13) 0.11697(9) 0.0210(4) Uani 1 1 d . . . . .
C54 C 0.72282(19) 0.23329(13) 0.12919(9) 0.0192(4) Uani 1 1 d . . . . .
H54 H 0.641352 0.188931 0.121956 0.023 Uiso 1 1 calc R U . . .
C55 C 1.0887(2) 0.42919(15) 0.15885(11) 0.0302(5) Uani 1 1 d . . . . .
C56 C 0.8331(8) 0.1054(7) 0.0889(3) 0.0301(5) Uani 0.355(8) 1 d D U P C 1
F10 F 0.9079(6) 0.0864(4) 0.0428(3) 0.0321(8) Uani 0.355(8) 1 d D U P C 1
F11 F 0.8750(7) 0.0740(4) 0.1309(3) 0.0336(7) Uani 0.355(8) 1 d D U P C 1
F12 F 0.7117(12) 0.0526(17) 0.0637(8) 0.0303(8) Uani 0.355(8) 1 d D U P C 1
C56D C 0.8299(5) 0.1033(4) 0.0961(2) 0.0294(5) Uani 0.645(8) 1 d D U P C 2
F10D F 0.9288(3) 0.08144(19) 0.0637(2) 0.0339(6) Uani 0.645(8) 1 d D U P C 2
F11D F 0.8321(4) 0.07183(18) 0.14254(15) 0.0305(5) Uani 0.645(8) 1 d D U P C 2
F12D F 0.7172(7) 0.0532(9) 0.0594(4) 0.0303(7) Uani 0.645(8) 1 d D U P C 2
C57 C 0.45830(18) 0.28036(12) 0.12943(9) 0.0170(4) Uani 1 1 d . . . . .
C58 C 0.40459(18) 0.21454(13) 0.15492(9) 0.0191(4) Uani 1 1 d . . . . .
H58 H 0.443952 0.219448 0.193636 0.023 Uiso 1 1 calc R U . . .
C59 C 0.29599(19) 0.14272(13) 0.12529(9) 0.0194(4) Uani 1 1 d . . . . .
C60 C 0.23583(18) 0.13244(13) 0.06856(9) 0.0196(4) Uani 1 1 d . . . . .
H60 H 0.162551 0.082538 0.047840 0.024 Uiso 1 1 calc R U . . .
C61 C 0.28590(19) 0.19719(13) 0.04307(9) 0.0195(4) Uani 1 1 d . . . . .
C62 C 0.39432(18) 0.26983(12) 0.07311(9) 0.0179(4) Uani 1 1 d . . . . .
H62 H 0.425558 0.313531 0.054585 0.022 Uiso 1 1 calc R U . . .
C63 C 0.2350(2) 0.07844(14) 0.15629(10) 0.0272(5) Uani 1 1 d . . . . .
C64 C 0.2201(2) 0.19243(14) -0.01604(10) 0.0281(5) Uani 1 1 d . . . . .
C65 C 0.57773(19) 0.40275(12) 0.23853(9) 0.0193(4) Uani 1 1 d . . . . .
C66 C 0.6858(2) 0.43374(13) 0.28362(9) 0.0214(4) Uani 1 1 d . . . . .
H66 H 0.769944 0.427777 0.271544 0.026 Uiso 1 1 calc R U . . .
C67 C 0.6747(2) 0.47320(13) 0.34586(9) 0.0241(4) Uani 1 1 d . . . . .
C68 C 0.5539(2) 0.48184(14) 0.36565(9) 0.0264(4) Uani 1 1 d . . . . .
H68 H 0.546431 0.509129 0.408008 0.032 Uiso 1 1 calc R U . . .
C69 C 0.4439(2) 0.44958(14) 0.32198(10) 0.0254(4) Uani 1 1 d . . . . .
C70 C 0.4560(2) 0.41138(13) 0.25994(9) 0.0218(4) Uani 1 1 d . . . . .
H70 H 0.379156 0.390361 0.230990 0.026 Uiso 1 1 calc R U . . .
C71 C 0.7970(2) 0.50756(15) 0.39097(10) 0.0330(5) Uani 1 1 d . . . . .
B1 B 0.5892(2) 0.36334(14) 0.16469(10) 0.0179(4) Uani 1 1 d . . . . .
F1 F 0.3511(4) 0.6312(3) 0.1658(2) 0.0458(10) Uani 0.696(15) 1 d D . P D 1
F2 F 0.4898(5) 0.7196(3) 0.1350(3) 0.0638(18) Uani 0.696(15) 1 d D . P D 1
F3 F 0.5296(8) 0.7107(5) 0.2225(3) 0.072(2) Uani 0.696(15) 1 d D . P D 1
C47 C 0.4780(2) 0.66089(15) 0.16456(11) 0.0327(5) Uani 1 1 d D . . . .
F2A F 0.423(2) 0.6864(12) 0.1242(5) 0.110(7) Uani 0.304(15) 1 d D . P D 2
F1A F 0.3775(14) 0.6387(9) 0.1948(11) 0.083(5) Uani 0.304(15) 1 d D . P D 2
F3A F 0.5511(10) 0.7335(6) 0.2043(6) 0.046(3) Uani 0.304(15) 1 d D . P D 2
F22 F 0.21141(15) 0.39496(12) 0.30417(8) 0.0611(5) Uani 1 1 d . . . . .
F23 F 0.28737(16) 0.53715(11) 0.34603(10) 0.0646(5) Uani 1 1 d . . . . .
F24 F 0.29725(19) 0.45168(19) 0.39671(9) 0.0882(8) Uani 1 1 d . . . . .
C72 C 0.3117(2) 0.45789(16) 0.34205(10) 0.0317(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.1682(14) . ?
Sn1 O3 2.2295(15) . ?
Sn1 C1 2.231(2) . ?
F4 C48 1.331(3) . ?
F5 C48 1.328(3) . ?
F6 C48 1.334(3) . ?
F7 C55 1.338(3) . ?
F8 C55 1.335(3) . ?
F9 C55 1.332(2) . ?
F13 C63 1.339(3) . ?
F14 C63 1.330(3) . ?
F15 C63 1.334(3) . ?
F16 C64 1.335(2) . ?
F17 C64 1.333(3) . ?
F18 C64 1.345(3) . ?
F19 C71 1.327(3) . ?
F20 C71 1.338(3) . ?
F21 C71 1.347(3) . ?
O1 C39 1.271(3) . ?
O2 C39 1.223(3) . ?
O3 C40 1.279(3) . ?
O4 C40 1.220(3) . ?
C1 C2 1.415(3) . ?
C1 C6 1.409(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.495(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(3) . ?
C6 C16 1.506(3) . ?
C7 C8 1.410(3) . ?
C7 C12 1.400(3) . ?
C8 C9 1.390(3) . ?
C8 C13 1.507(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(4) . ?
C10 C11 1.384(3) . ?
C10 C14 1.508(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(3) . ?
C12 C15 1.507(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.408(3) . ?
C16 C21 1.404(3) . ?
C17 C18 1.387(3) . ?
C17 C22 1.505(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(3) . ?
C19 C20 1.389(3) . ?
C19 C23 1.508(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(3) . ?
C21 C24 1.507(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N1 C25 1.338(3) . ?
N1 C26 1.392(3) . ?
N1 C28 1.463(4) . ?
N2 C25 1.342(3) . ?
N2 C27 1.384(4) . ?
N2 C31 1.466(4) . ?
C25 C39 1.453(8) . ?
C26 C27 1.345(5) . ?
C26 C29 1.493(4) . ?
C27 C30 1.495(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N1D C25D 1.338(3) . ?
N1D C26D 1.392(3) . ?
N1D C28D 1.463(4) . ?
N2D C25D 1.341(3) . ?
N2D C27D 1.384(4) . ?
N2D C31D 1.465(4) . ?
C25D C39 1.525(4) . ?
C26D C27D 1.346(4) . ?
C26D C29D 1.493(4) . ?
C27D C30D 1.495(4) . ?
C28D H28D 0.9800 . ?
C28D H28E 0.9800 . ?
C28D H28F 0.9800 . ?
C29D H29D 0.9800 . ?
C29D H29E 0.9800 . ?
C29D H29F 0.9800 . ?
C30D H30D 0.9800 . ?
C30D H30E 0.9800 . ?
C30D H30F 0.9800 . ?
C31D H31D 0.9800 . ?
C31D H31E 0.9800 . ?
C31D H31F 0.9800 . ?
N3 C32 1.346(3) . ?
N3 C33 1.382(3) . ?
N3 C35 1.467(3) . ?
N4 C32 1.342(3) . ?
N4 C34 1.386(3) . ?
N4 C38 1.464(3) . ?
C32 C40 1.522(5) . ?
C33 C34 1.350(4) . ?
C33 C36 1.493(4) . ?
C34 C37 1.499(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N3D C32D 1.346(3) . ?
N3D C33D 1.382(3) . ?
N3D C35D 1.466(3) . ?
N4D C32D 1.343(3) . ?
N4D C34D 1.386(3) . ?
N4D C38D 1.464(3) . ?
C32D C40 1.489(6) . ?
C33D C34D 1.350(4) . ?
C33D C36D 1.493(4) . ?
C34D C37D 1.499(4) . ?
C35D H35D 0.9800 . ?
C35D H35E 0.9800 . ?
C35D H35F 0.9800 . ?
C36D H36D 0.9800 . ?
C36D H36E 0.9800 . ?
C36D H36F 0.9800 . ?
C37D H37D 0.9800 . ?
C37D H37E 0.9800 . ?
C37D H37F 0.9800 . ?
C38D H38D 0.9800 . ?
C38D H38E 0.9800 . ?
C38D H38F 0.9800 . ?
C41 C42 1.398(3) . ?
C41 C46 1.404(3) . ?
C41 B1 1.650(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.397(3) . ?
C43 C44 1.383(3) . ?
C43 C47 1.496(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(3) . ?
C45 C46 1.392(3) . ?
C45 C48 1.495(3) . ?
C46 H46 0.9500 . ?
C49 C50 1.400(3) . ?
C49 C54 1.399(3) . ?
C49 B1 1.645(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(3) . ?
C51 C52 1.388(3) . ?
C51 C55 1.496(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.389(3) . ?
C53 C54 1.392(3) . ?
C53 C56 1.486(10) . ?
C53 C56D 1.507(6) . ?
C54 H54 0.9500 . ?
C56 F10 1.344(3) . ?
C56 F11 1.345(3) . ?
C56 F12 1.345(3) . ?
C56D F10D 1.344(3) . ?
C56D F11D 1.345(3) . ?
C56D F12D 1.345(3) . ?
C57 C58 1.407(3) . ?
C57 C62 1.393(3) . ?
C57 B1 1.642(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.386(3) . ?
C59 C60 1.386(3) . ?
C59 C63 1.500(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.384(3) . ?
C61 C62 1.393(3) . ?
C61 C64 1.490(3) . ?
C62 H62 0.9500 . ?
C65 C66 1.394(3) . ?
C65 C70 1.405(3) . ?
C65 B1 1.641(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.395(3) . ?
C67 C68 1.383(3) . ?
C67 C71 1.498(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.387(3) . ?
C69 C70 1.391(3) . ?
C69 C72 1.497(3) . ?
C70 H70 0.9500 . ?
F1 C47 1.314(5) . ?
F2 C47 1.334(4) . ?
F3 C47 1.334(5) . ?
C47 F2A 1.309(9) . ?
C47 F1A 1.339(12) . ?
C47 F3A 1.275(10) . ?
F22 C72 1.327(3) . ?
F23 C72 1.329(3) . ?
F24 C72 1.324(3) . ?

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
O1 Sn1 O3 90.12(5) . . ?
O1 Sn1 C1 96.40(6) . . ?
O3 Sn1 C1 90.88(6) . . ?
C39 O1 Sn1 113.53(13) . . ?
C40 O3 Sn1 113.56(13) . . ?
C2 C1 Sn1 130.99(15) . . ?
C6 C1 Sn1 111.56(13) . . ?
C6 C1 C2 117.45(18) . . ?
C1 C2 C7 122.36(18) . . ?
C3 C2 C1 120.10(19) . . ?
C3 C2 C7 117.54(18) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(2) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C16 119.55(17) . . ?
C5 C6 C1 121.51(18) . . ?
C5 C6 C16 118.87(18) . . ?
C8 C7 C2 119.5(2) . . ?
C12 C7 C2 120.92(19) . . ?
C12 C7 C8 119.5(2) . . ?
C7 C8 C13 120.4(2) . . ?
C9 C8 C7 119.2(2) . . ?
C9 C8 C13 120.4(2) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.0(2) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C14 120.6(2) . . ?
C11 C10 C9 118.0(2) . . ?
C11 C10 C14 121.4(2) . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.2(2) . . ?
C12 C11 H11 118.9 . . ?
C7 C12 C15 121.1(2) . . ?
C11 C12 C7 119.0(2) . . ?
C11 C12 C15 119.8(2) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C6 118.80(17) . . ?
C21 C16 C6 121.51(17) . . ?
C21 C16 C17 119.67(18) . . ?
C16 C17 C22 121.00(18) . . ?
C18 C17 C16 119.03(19) . . ?
C18 C17 C22 119.97(18) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.21(19) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C20 118.11(19) . . ?
C18 C19 C23 120.7(2) . . ?
C20 C19 C23 121.2(2) . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.83(19) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C24 121.11(18) . . ?
C20 C21 C16 119.12(18) . . ?
C20 C21 C24 119.69(19) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 N1 C26 109.2(6) . . ?
C25 N1 C28 126.3(7) . . ?
C26 N1 C28 124.5(7) . . ?
C25 N2 C27 109.0(6) . . ?
C25 N2 C31 127.1(6) . . ?
C27 N2 C31 123.8(7) . . ?
N1 C25 N2 107.5(6) . . ?
N1 C25 C39 125.5(6) . . ?
N2 C25 C39 126.9(6) . . ?
N1 C26 C29 120.5(7) . . ?
C27 C26 N1 106.7(5) . . ?
C27 C26 C29 132.8(7) . . ?
N2 C27 C30 124.2(7) . . ?
C26 C27 N2 107.5(5) . . ?
C26 C27 C30 128.3(7) . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25D N1D C26D 108.7(3) . . ?
C25D N1D C28D 126.4(3) . . ?
C26D N1D C28D 124.9(3) . . ?
C25D N2D C27D 108.8(3) . . ?
C25D N2D C31D 126.3(3) . . ?
C27D N2D C31D 124.8(3) . . ?
N1D C25D N2D 108.0(2) . . ?
N1D C25D C39 125.5(3) . . ?
N2D C25D C39 126.4(3) . . ?
N1D C26D C29D 122.6(3) . . ?
C27D C26D N1D 107.1(3) . . ?
C27D C26D C29D 130.3(3) . . ?
N2D C27D C30D 121.8(3) . . ?
C26D C27D N2D 107.4(2) . . ?
C26D C27D C30D 130.8(3) . . ?
N1D C28D H28D 109.5 . . ?
N1D C28D H28E 109.5 . . ?
N1D C28D H28F 109.5 . . ?
H28D C28D H28E 109.5 . . ?
H28D C28D H28F 109.5 . . ?
H28E C28D H28F 109.5 . . ?
C26D C29D H29D 109.5 . . ?
C26D C29D H29E 109.5 . . ?
C26D C29D H29F 109.5 . . ?
H29D C29D H29E 109.5 . . ?
H29D C29D H29F 109.5 . . ?
H29E C29D H29F 109.5 . . ?
C27D C30D H30D 109.5 . . ?
C27D C30D H30E 109.5 . . ?
C27D C30D H30F 109.5 . . ?
H30D C30D H30E 109.5 . . ?
H30D C30D H30F 109.5 . . ?
H30E C30D H30F 109.5 . . ?
N2D C31D H31D 109.5 . . ?
N2D C31D H31E 109.5 . . ?
N2D C31D H31F 109.5 . . ?
H31D C31D H31E 109.5 . . ?
H31D C31D H31F 109.5 . . ?
H31E C31D H31F 109.5 . . ?
C32 N3 C33 109.1(3) . . ?
C32 N3 C35 126.9(3) . . ?
C33 N3 C35 123.9(3) . . ?
C32 N4 C34 108.7(3) . . ?
C32 N4 C38 126.6(3) . . ?
C34 N4 C38 124.7(3) . . ?
N3 C32 C40 122.5(4) . . ?
N4 C32 N3 107.7(3) . . ?
N4 C32 C40 129.6(4) . . ?
N3 C33 C36 123.5(3) . . ?
C34 C33 N3 107.0(3) . . ?
C34 C33 C36 129.5(3) . . ?
N4 C34 C37 120.7(3) . . ?
C33 C34 N4 107.5(3) . . ?
C33 C34 C37 131.8(3) . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32D N3D C33D 108.8(4) . . ?
C32D N3D C35D 126.7(5) . . ?
C33D N3D C35D 124.4(5) . . ?
C32D N4D C34D 108.9(4) . . ?
C32D N4D C38D 128.1(4) . . ?
C34D N4D C38D 122.8(4) . . ?
N3D C32D C40 124.0(5) . . ?
N4D C32D N3D 107.8(4) . . ?
N4D C32D C40 128.1(5) . . ?
N3D C33D C36D 120.5(4) . . ?
C34D C33D N3D 107.4(4) . . ?
C34D C33D C36D 132.1(4) . . ?
N4D C34D C37D 122.3(4) . . ?
C33D C34D N4D 107.1(4) . . ?
C33D C34D C37D 130.5(4) . . ?
N3D C35D H35D 109.5 . . ?
N3D C35D H35E 109.5 . . ?
N3D C35D H35F 109.5 . . ?
H35D C35D H35E 109.5 . . ?
H35D C35D H35F 109.5 . . ?
H35E C35D H35F 109.5 . . ?
C33D C36D H36D 109.5 . . ?
C33D C36D H36E 109.5 . . ?
C33D C36D H36F 109.5 . . ?
H36D C36D H36E 109.5 . . ?
H36D C36D H36F 109.5 . . ?
H36E C36D H36F 109.5 . . ?
C34D C37D H37D 109.5 . . ?
C34D C37D H37E 109.5 . . ?
C34D C37D H37F 109.5 . . ?
H37D C37D H37E 109.5 . . ?
H37D C37D H37F 109.5 . . ?
H37E C37D H37F 109.5 . . ?
N4D C38D H38D 109.5 . . ?
N4D C38D H38E 109.5 . . ?
N4D C38D H38F 109.5 . . ?
H38D C38D H38E 109.5 . . ?
H38D C38D H38F 109.5 . . ?
H38E C38D H38F 109.5 . . ?
O1 C39 C25 118.6(4) . . ?
O1 C39 C25D 111.3(2) . . ?
O2 C39 O1 127.2(2) . . ?
O2 C39 C25 114.0(4) . . ?
O2 C39 C25D 121.5(2) . . ?
O3 C40 C32 118.7(3) . . ?
O3 C40 C32D 113.0(3) . . ?
O4 C40 O3 127.0(2) . . ?
O4 C40 C32 114.4(3) . . ?
O4 C40 C32D 120.0(3) . . ?
C42 C41 C46 115.46(17) . . ?
C42 C41 B1 123.15(17) . . ?
C46 C41 B1 121.36(17) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 C41 121.88(19) . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C47 119.2(2) . . ?
C44 C43 C42 121.33(19) . . ?
C44 C43 C47 119.52(19) . . ?
C43 C44 H44 121.0 . . ?
C45 C44 C43 118.01(19) . . ?
C45 C44 H44 121.0 . . ?
C44 C45 C46 120.6(2) . . ?
C44 C45 C48 119.56(19) . . ?
C46 C45 C48 119.72(19) . . ?
C41 C46 H46 118.7 . . ?
C45 C46 C41 122.67(18) . . ?
C45 C46 H46 118.7 . . ?
F4 C48 F6 105.55(18) . . ?
F4 C48 C45 112.09(19) . . ?
F5 C48 F4 107.8(2) . . ?
F5 C48 F6 105.58(19) . . ?
F5 C48 C45 112.38(19) . . ?
F6 C48 C45 112.97(19) . . ?
C50 C49 B1 120.88(16) . . ?
C54 C49 C50 115.19(17) . . ?
C54 C49 B1 123.92(17) . . ?
C49 C50 H50 118.5 . . ?
C51 C50 C49 123.04(18) . . ?
C51 C50 H50 118.5 . . ?
C50 C51 C55 118.43(18) . . ?
C52 C51 C50 120.61(18) . . ?
C52 C51 C55 120.91(18) . . ?
C51 C52 H52 121.1 . . ?
C51 C52 C53 117.73(18) . . ?
C53 C52 H52 121.1 . . ?
C52 C53 C54 121.11(18) . . ?
C52 C53 C56 117.7(4) . . ?
C52 C53 C56D 119.8(2) . . ?
C54 C53 C56 121.1(4) . . ?
C54 C53 C56D 119.0(2) . . ?
C49 C54 H54 118.8 . . ?
C53 C54 C49 122.31(18) . . ?
C53 C54 H54 118.8 . . ?
F7 C55 C51 112.24(18) . . ?
F8 C55 F7 105.20(19) . . ?
F8 C55 C51 112.12(18) . . ?
F9 C55 F7 106.45(18) . . ?
F9 C55 F8 106.61(19) . . ?
F9 C55 C51 113.64(18) . . ?
F10 C56 C53 113.5(6) . . ?
F10 C56 F11 107.1(5) . . ?
F10 C56 F12 104.4(10) . . ?
F11 C56 C53 110.9(6) . . ?
F12 C56 C53 113.6(13) . . ?
F12 C56 F11 106.9(13) . . ?
F10D C56D C53 112.2(4) . . ?
F10D C56D F11D 107.4(3) . . ?
F10D C56D F12D 106.3(6) . . ?
F11D C56D C53 113.4(4) . . ?
F12D C56D C53 111.8(7) . . ?
F12D C56D F11D 105.3(7) . . ?
C58 C57 B1 121.07(17) . . ?
C62 C57 C58 115.89(17) . . ?
C62 C57 B1 123.04(17) . . ?
C57 C58 H58 119.0 . . ?
C59 C58 C57 122.04(18) . . ?
C59 C58 H58 119.0 . . ?
C58 C59 C63 120.34(18) . . ?
C60 C59 C58 121.02(18) . . ?
C60 C59 C63 118.48(18) . . ?
C59 C60 H60 121.1 . . ?
C61 C60 C59 117.87(18) . . ?
C61 C60 H60 121.1 . . ?
C60 C61 C62 121.10(18) . . ?
C60 C61 C64 120.04(17) . . ?
C62 C61 C64 118.80(17) . . ?
C57 C62 C61 122.05(18) . . ?
C57 C62 H62 119.0 . . ?
C61 C62 H62 119.0 . . ?
F13 C63 C59 113.05(17) . . ?
F14 C63 F13 106.18(18) . . ?
F14 C63 F15 105.79(18) . . ?
F14 C63 C59 112.09(17) . . ?
F15 C63 F13 106.31(18) . . ?
F15 C63 C59 112.86(18) . . ?
F16 C64 F18 106.47(18) . . ?
F16 C64 C61 113.48(17) . . ?
F17 C64 F16 106.08(18) . . ?
F17 C64 F18 105.28(18) . . ?
F17 C64 C61 112.56(18) . . ?
F18 C64 C61 112.35(18) . . ?
C66 C65 C70 115.65(18) . . ?
C66 C65 B1 123.47(17) . . ?
C70 C65 B1 120.81(17) . . ?
C65 C66 H66 118.9 . . ?
C65 C66 C67 122.28(19) . . ?
C67 C66 H66 118.9 . . ?
C66 C67 C71 118.65(19) . . ?
C68 C67 C66 120.88(19) . . ?
C68 C67 C71 120.46(19) . . ?
C67 C68 H68 120.9 . . ?
C67 C68 C69 118.19(19) . . ?
C69 C68 H68 120.9 . . ?
C68 C69 C70 120.6(2) . . ?
C68 C69 C72 119.40(19) . . ?
C70 C69 C72 120.01(19) . . ?
C65 C70 H70 118.8 . . ?
C69 C70 C65 122.39(19) . . ?
C69 C70 H70 118.8 . . ?
F19 C71 F20 107.16(19) . . ?
F19 C71 F21 106.4(2) . . ?
F19 C71 C67 113.09(18) . . ?
F20 C71 F21 105.69(18) . . ?
F20 C71 C67 113.0(2) . . ?
F21 C71 C67 111.01(19) . . ?
C49 B1 C41 108.34(15) . . ?
C57 B1 C41 108.94(15) . . ?
C57 B1 C49 109.77(15) . . ?
C65 B1 C41 109.46(15) . . ?
C65 B1 C49 110.78(15) . . ?
C65 B1 C57 109.52(15) . . ?
F1 C47 C43 113.1(3) . . ?
F1 C47 F2 106.5(3) . . ?
F1 C47 F3 106.3(4) . . ?
F2 C47 C43 112.5(3) . . ?
F2 C47 F3 105.8(3) . . ?
F3 C47 C43 112.2(3) . . ?
F2A C47 C43 113.3(6) . . ?
F2A C47 F1A 102.8(8) . . ?
F1A C47 C43 114.3(5) . . ?
F3A C47 C43 115.9(6) . . ?
F3A C47 F2A 106.2(7) . . ?
F3A C47 F1A 103.1(8) . . ?
F22 C72 C69 113.70(18) . . ?
F22 C72 F23 104.9(2) . . ?
F23 C72 C69 112.77(19) . . ?
F24 C72 C69 113.6(2) . . ?
F24 C72 F22 105.6(2) . . ?
F24 C72 F23 105.5(2) . . ?

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 O1 C39 O2 9.5(3) . . . . ?
Sn1 O1 C39 C25 -174.8(7) . . . . ?
Sn1 O1 C39 C25D -167.9(2) . . . . ?
Sn1 O3 C40 O4 22.4(3) . . . . ?
Sn1 O3 C40 C32 -156.4(5) . . . . ?
Sn1 O3 C40 C32D -155.8(6) . . . . ?
Sn1 C1 C2 C3 179.40(16) . . . . ?
Sn1 C1 C2 C7 -0.7(3) . . . . ?
Sn1 C1 C6 C5 179.92(16) . . . . ?
Sn1 C1 C6 C16 3.0(2) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C1 C2 C7 C8 96.6(2) . . . . ?
C1 C2 C7 C12 -85.3(3) . . . . ?
C1 C6 C16 C17 91.9(2) . . . . ?
C1 C6 C16 C21 -86.6(2) . . . . ?
C2 C1 C6 C5 -0.6(3) . . . . ?
C2 C1 C6 C16 -177.52(18) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C2 C7 C8 C9 -179.37(19) . . . . ?
C2 C7 C8 C13 0.3(3) . . . . ?
C2 C7 C12 C11 178.75(19) . . . . ?
C2 C7 C12 C15 -3.4(3) . . . . ?
C3 C2 C7 C8 -83.5(3) . . . . ?
C3 C2 C7 C12 94.5(2) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C4 C5 C6 C16 177.6(2) . . . . ?
C5 C6 C16 C17 -85.1(2) . . . . ?
C5 C6 C16 C21 96.4(2) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C6 C1 C2 C7 179.94(18) . . . . ?
C6 C16 C17 C18 -177.24(18) . . . . ?
C6 C16 C17 C22 2.6(3) . . . . ?
C6 C16 C21 C20 178.93(18) . . . . ?
C6 C16 C21 C24 2.2(3) . . . . ?
C7 C2 C3 C4 -179.5(2) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C8 C7 C12 C11 -3.2(3) . . . . ?
C8 C7 C12 C15 174.7(2) . . . . ?
C8 C9 C10 C11 -1.5(3) . . . . ?
C8 C9 C10 C14 179.8(2) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C10 C11 C12 C7 1.5(3) . . . . ?
C10 C11 C12 C15 -176.4(2) . . . . ?
C12 C7 C8 C9 2.6(3) . . . . ?
C12 C7 C8 C13 -177.8(2) . . . . ?
C13 C8 C9 C10 -179.8(2) . . . . ?
C14 C10 C11 C12 179.5(2) . . . . ?
C16 C17 C18 C19 -2.3(3) . . . . ?
C17 C16 C21 C20 0.4(3) . . . . ?
C17 C16 C21 C24 -176.30(19) . . . . ?
C17 C18 C19 C20 1.5(3) . . . . ?
C17 C18 C19 C23 -178.0(2) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 C16 -1.3(3) . . . . ?
C19 C20 C21 C24 175.5(2) . . . . ?
C21 C16 C17 C18 1.3(3) . . . . ?
C21 C16 C17 C22 -178.86(19) . . . . ?
C22 C17 C18 C19 177.86(19) . . . . ?
C23 C19 C20 C21 179.8(2) . . . . ?
N1 C25 C39 O1 29.2(16) . . . . ?
N1 C25 C39 O2 -154.5(11) . . . . ?
N1 C26 C27 N2 0.3(10) . . . . ?
N1 C26 C27 C30 -177.7(9) . . . . ?
N2 C25 C39 O1 -153.4(11) . . . . ?
N2 C25 C39 O2 22.9(16) . . . . ?
C25 N1 C26 C27 0.9(12) . . . . ?
C25 N1 C26 C29 -179.0(10) . . . . ?
C25 N2 C27 C26 -1.5(12) . . . . ?
C25 N2 C27 C30 176.7(10) . . . . ?
C26 N1 C25 N2 -1.8(14) . . . . ?
C26 N1 C25 C39 176.0(12) . . . . ?
C27 N2 C25 N1 2.0(14) . . . . ?
C27 N2 C25 C39 -175.7(12) . . . . ?
C28 N1 C25 N2 176.9(10) . . . . ?
C28 N1 C25 C39 -5(2) . . . . ?
C28 N1 C26 C27 -177.8(10) . . . . ?
C28 N1 C26 C29 2.3(15) . . . . ?
C29 C26 C27 N2 -179.8(10) . . . . ?
C29 C26 C27 C30 2.1(17) . . . . ?
C31 N2 C25 N1 -173.6(10) . . . . ?
C31 N2 C25 C39 9(2) . . . . ?
C31 N2 C27 C26 174.3(9) . . . . ?
C31 N2 C27 C30 -7.6(14) . . . . ?
N1D C25D C39 O1 20.2(6) . . . . ?
N1D C25D C39 O2 -157.3(4) . . . . ?
N1D C26D C27D N2D -0.9(4) . . . . ?
N1D C26D C27D C30D 180.0(3) . . . . ?
N2D C25D C39 O1 -158.1(4) . . . . ?
N2D C25D C39 O2 24.3(6) . . . . ?
C25D N1D C26D C27D 0.7(4) . . . . ?
C25D N1D C26D C29D 179.8(4) . . . . ?
C25D N2D C27D C26D 0.8(4) . . . . ?
C25D N2D C27D C30D -180.0(3) . . . . ?
C26D N1D C25D N2D -0.2(5) . . . . ?
C26D N1D C25D C39 -178.8(4) . . . . ?
C27D N2D C25D N1D -0.3(5) . . . . ?
C27D N2D C25D C39 178.2(4) . . . . ?
C28D N1D C25D N2D 179.9(4) . . . . ?
C28D N1D C25D C39 1.3(7) . . . . ?
C28D N1D C26D C27D -179.4(3) . . . . ?
C28D N1D C26D C29D -0.3(5) . . . . ?
C29D C26D C27D N2D -179.9(3) . . . . ?
C29D C26D C27D C30D 0.9(6) . . . . ?
C31D N2D C25D N1D -177.3(3) . . . . ?
C31D N2D C25D C39 1.3(7) . . . . ?
C31D N2D C27D C26D 177.8(3) . . . . ?
C31D N2D C27D C30D -3.0(5) . . . . ?
N3 C32 C40 O3 158.5(6) . . . . ?
N3 C32 C40 O4 -20.4(10) . . . . ?
N3 C33 C34 N4 -1.0(5) . . . . ?
N3 C33 C34 C37 178.8(5) . . . . ?
N4 C32 C40 O3 -16.8(11) . . . . ?
N4 C32 C40 O4 164.3(7) . . . . ?
C32 N3 C33 C34 0.7(7) . . . . ?
C32 N3 C33 C36 179.4(6) . . . . ?
C32 N4 C34 C33 0.9(6) . . . . ?
C32 N4 C34 C37 -178.9(5) . . . . ?
C33 N3 C32 N4 -0.1(8) . . . . ?
C33 N3 C32 C40 -176.4(6) . . . . ?
C34 N4 C32 N3 -0.5(8) . . . . ?
C34 N4 C32 C40 175.4(8) . . . . ?
C35 N3 C32 N4 176.0(6) . . . . ?
C35 N3 C32 C40 -0.2(12) . . . . ?
C35 N3 C33 C34 -175.6(5) . . . . ?
C35 N3 C33 C36 3.1(8) . . . . ?
C36 C33 C34 N4 -179.6(4) . . . . ?
C36 C33 C34 C37 0.2(8) . . . . ?
C38 N4 C32 N3 177.8(6) . . . . ?
C38 N4 C32 C40 -6.3(12) . . . . ?
C38 N4 C34 C33 -177.5(4) . . . . ?
C38 N4 C34 C37 2.8(7) . . . . ?
N3D C32D C40 O3 167.0(10) . . . . ?
N3D C32D C40 O4 -11.3(15) . . . . ?
N3D C33D C34D N4D 1.1(7) . . . . ?
N3D C33D C34D C37D -177.0(6) . . . . ?
N4D C32D C40 O3 -17.2(14) . . . . ?
N4D C32D C40 O4 164.4(9) . . . . ?
C32D N3D C33D C34D -0.5(10) . . . . ?
C32D N3D C33D C36D -178.8(8) . . . . ?
C32D N4D C34D C33D -1.2(9) . . . . ?
C32D N4D C34D C37D 177.0(8) . . . . ?
C33D N3D C32D N4D -0.2(12) . . . . ?
C33D N3D C32D C40 176.3(10) . . . . ?
C34D N4D C32D N3D 0.9(11) . . . . ?
C34D N4D C32D C40 -175.4(11) . . . . ?
C35D N3D C32D N4D 177.1(8) . . . . ?
C35D N3D C32D C40 -6.4(18) . . . . ?
C35D N3D C33D C34D -177.9(7) . . . . ?
C35D N3D C33D C36D 3.8(10) . . . . ?
C36D C33D C34D N4D 179.1(6) . . . . ?
C36D C33D C34D C37D 1.0(11) . . . . ?
C38D N4D C32D N3D 176.2(8) . . . . ?
C38D N4D C32D C40 -0.1(17) . . . . ?
C38D N4D C34D C33D -176.9(6) . . . . ?
C38D N4D C34D C37D 1.4(10) . . . . ?
C41 C42 C43 C44 -0.6(3) . . . . ?
C41 C42 C43 C47 179.79(18) . . . . ?
C42 C41 C46 C45 1.1(3) . . . . ?
C42 C41 B1 C49 -150.68(17) . . . . ?
C42 C41 B1 C57 89.9(2) . . . . ?
C42 C41 B1 C65 -29.8(2) . . . . ?
C42 C43 C44 C45 1.3(3) . . . . ?
C42 C43 C47 F1 -58.2(3) . . . . ?
C42 C43 C47 F2 -178.9(4) . . . . ?
C42 C43 C47 F3 62.0(6) . . . . ?
C42 C43 C47 F2A -142.9(14) . . . . ?
C42 C43 C47 F1A -25.6(12) . . . . ?
C42 C43 C47 F3A 94.0(7) . . . . ?
C43 C44 C45 C46 -0.8(3) . . . . ?
C43 C44 C45 C48 -177.77(19) . . . . ?
C44 C43 C47 F1 122.2(3) . . . . ?
C44 C43 C47 F2 1.6(4) . . . . ?
C44 C43 C47 F3 -117.5(5) . . . . ?
C44 C43 C47 F2A 37.6(14) . . . . ?
C44 C43 C47 F1A 154.8(12) . . . . ?
C44 C43 C47 F3A -85.5(7) . . . . ?
C44 C45 C46 C41 -0.5(3) . . . . ?
C44 C45 C48 F4 87.8(2) . . . . ?
C44 C45 C48 F5 -150.6(2) . . . . ?
C44 C45 C48 F6 -31.3(3) . . . . ?
C46 C41 C42 C43 -0.6(3) . . . . ?
C46 C41 B1 C49 31.5(2) . . . . ?
C46 C41 B1 C57 -87.8(2) . . . . ?
C46 C41 B1 C65 152.43(17) . . . . ?
C46 C45 C48 F4 -89.2(2) . . . . ?
C46 C45 C48 F5 32.3(3) . . . . ?
C46 C45 C48 F6 151.67(19) . . . . ?
C48 C45 C46 C41 176.54(19) . . . . ?
C49 C50 C51 C52 -0.6(3) . . . . ?
C49 C50 C51 C55 176.90(19) . . . . ?
C50 C49 C54 C53 -0.6(3) . . . . ?
C50 C49 B1 C41 43.2(2) . . . . ?
C50 C49 B1 C57 162.08(17) . . . . ?
C50 C49 B1 C65 -76.8(2) . . . . ?
C50 C51 C52 C53 0.4(3) . . . . ?
C50 C51 C55 F7 55.9(3) . . . . ?
C50 C51 C55 F8 -62.2(3) . . . . ?
C50 C51 C55 F9 176.81(19) . . . . ?
C51 C52 C53 C54 -0.3(3) . . . . ?
C51 C52 C53 C56 175.9(3) . . . . ?
C51 C52 C53 C56D -176.5(2) . . . . ?
C52 C51 C55 F7 -126.6(2) . . . . ?
C52 C51 C55 F8 115.3(2) . . . . ?
C52 C51 C55 F9 -5.7(3) . . . . ?
C52 C53 C54 C49 0.4(3) . . . . ?
C52 C53 C56 F10 -41.9(7) . . . . ?
C52 C53 C56 F11 78.8(6) . . . . ?
C52 C53 C56 F12 -160.8(11) . . . . ?
C52 C53 C56D F10D -28.3(4) . . . . ?
C52 C53 C56D F11D 93.5(4) . . . . ?
C52 C53 C56D F12D -147.7(5) . . . . ?
C54 C49 C50 C51 0.7(3) . . . . ?
C54 C49 B1 C41 -135.14(18) . . . . ?
C54 C49 B1 C57 -16.3(2) . . . . ?
C54 C49 B1 C65 104.8(2) . . . . ?
C54 C53 C56 F10 134.3(5) . . . . ?
C54 C53 C56 F11 -105.1(6) . . . . ?
C54 C53 C56 F12 15.3(12) . . . . ?
C54 C53 C56D F10D 155.4(3) . . . . ?
C54 C53 C56D F11D -82.8(4) . . . . ?
C54 C53 C56D F12D 36.0(6) . . . . ?
C55 C51 C52 C53 -177.07(19) . . . . ?
C56 C53 C54 C49 -175.6(3) . . . . ?
C56D C53 C54 C49 176.6(2) . . . . ?
C57 C58 C59 C60 0.4(3) . . . . ?
C57 C58 C59 C63 -174.97(17) . . . . ?
C58 C57 C62 C61 -1.6(3) . . . . ?
C58 C57 B1 C41 -161.00(16) . . . . ?
C58 C57 B1 C49 80.5(2) . . . . ?
C58 C57 B1 C65 -41.3(2) . . . . ?
C58 C59 C60 C61 -1.3(3) . . . . ?
C58 C59 C63 F13 -28.2(3) . . . . ?
C58 C59 C63 F14 91.8(2) . . . . ?
C58 C59 C63 F15 -148.91(19) . . . . ?
C59 C60 C61 C62 0.7(3) . . . . ?
C59 C60 C61 C64 -176.41(18) . . . . ?
C60 C59 C63 F13 156.30(18) . . . . ?
C60 C59 C63 F14 -83.7(2) . . . . ?
C60 C59 C63 F15 35.6(3) . . . . ?
C60 C61 C62 C57 0.8(3) . . . . ?
C60 C61 C64 F16 -18.7(3) . . . . ?
C60 C61 C64 F17 101.8(2) . . . . ?
C60 C61 C64 F18 -139.60(19) . . . . ?
C62 C57 C58 C59 1.1(3) . . . . ?
C62 C57 B1 C41 19.5(2) . . . . ?
C62 C57 B1 C49 -99.0(2) . . . . ?
C62 C57 B1 C65 139.19(17) . . . . ?
C62 C61 C64 F16 164.04(18) . . . . ?
C62 C61 C64 F17 -75.5(2) . . . . ?
C62 C61 C64 F18 43.2(3) . . . . ?
C63 C59 C60 C61 174.14(17) . . . . ?
C64 C61 C62 C57 177.97(18) . . . . ?
C65 C66 C67 C68 1.1(3) . . . . ?
C65 C66 C67 C71 -177.89(18) . . . . ?
C66 C65 C70 C69 0.9(3) . . . . ?
C66 C65 B1 C41 -95.8(2) . . . . ?
C66 C65 B1 C49 23.6(2) . . . . ?
C66 C65 B1 C57 144.80(18) . . . . ?
C66 C67 C68 C69 0.5(3) . . . . ?
C66 C67 C71 F19 -50.6(3) . . . . ?
C66 C67 C71 F20 -172.50(19) . . . . ?
C66 C67 C71 F21 69.0(3) . . . . ?
C67 C68 C69 C70 -1.3(3) . . . . ?
C67 C68 C69 C72 179.92(19) . . . . ?
C68 C67 C71 F19 130.4(2) . . . . ?
C68 C67 C71 F20 8.5(3) . . . . ?
C68 C67 C71 F21 -110.0(2) . . . . ?
C68 C69 C70 C65 0.6(3) . . . . ?
C68 C69 C72 F22 -153.2(2) . . . . ?
C68 C69 C72 F23 87.5(3) . . . . ?
C68 C69 C72 F24 -32.4(3) . . . . ?
C70 C65 C66 C67 -1.8(3) . . . . ?
C70 C65 B1 C41 80.9(2) . . . . ?
C70 C65 B1 C49 -159.70(17) . . . . ?
C70 C65 B1 C57 -38.5(2) . . . . ?
C70 C69 C72 F22 28.1(3) . . . . ?
C70 C69 C72 F23 -91.2(3) . . . . ?
C70 C69 C72 F24 148.9(2) . . . . ?
C71 C67 C68 C69 179.48(19) . . . . ?
B1 C41 C42 C43 -178.46(18) . . . . ?
B1 C41 C46 C45 179.04(18) . . . . ?
B1 C49 C50 C51 -177.85(18) . . . . ?
B1 C49 C54 C53 177.90(18) . . . . ?
B1 C57 C58 C59 -178.47(17) . . . . ?
B1 C57 C62 C61 177.88(17) . . . . ?
B1 C65 C66 C67 175.09(17) . . . . ?
B1 C65 C70 C69 -176.03(17) . . . . ?
C47 C43 C44 C45 -179.13(19) . . . . ?
C72 C69 C70 C65 179.36(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
