# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_0717_jz
_database_code_depnum_ccdc_archive 'CCDC 1950301'
loop_
_audit_author_name
_audit_author_address
'Alex Filatov'
;University of Chicago
United States of America
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2019-12-04 downloaded from the CCDC.
;
_audit_creation_date             2019-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H42 N2 S8 Sn2'
_chemical_formula_sum            'C26 H42 N2 S8 Sn2'
_chemical_formula_weight         876.47
_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'
S S 0.1246 0.1234 '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                   7.7711(3)
_cell_length_b                   10.3961(4)
_cell_length_c                   12.6341(5)
_cell_angle_alpha                113.062(2)
_cell_angle_beta                 96.284(2)
_cell_angle_gamma                98.114(2)
_cell_volume                     914.39(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.590
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1353 before and 0.0520 after correction. 
The Ratio of minimum to maximum transmission is 0.8312. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26492
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.487
_diffrn_reflns_theta_min         2.692
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            CMOS
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_type              'INCOATEC ImuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3336
_reflns_number_total             3767
_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 V.8.35A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    
;
OLEX2: a complete structure solution, refinement and analysis program 
Dolomanov et al., 2009

Mercury: visualization and analysis of crystal structures
Macrae, et al., 2006

O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann.
J. Appl. Cryst. (2009). 42, 339-341;

C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst. (2006). 39, 453-457.
;
_computing_publication_material  
;
 APEX3 v.2015.5-2 (Bruker AXS Inc., 2015)
 OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'XL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'XT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         1.591
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+0.9666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0590
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.65579(3) 0.32465(2) 0.55158(2) 0.02147(7) Uani 1 1 d . . . . .
S1 S 0.44941(9) 0.19653(7) 0.13142(6) 0.02314(15) Uani 1 1 d . . . . .
S2 S 0.60280(10) -0.03995(7) 0.15056(6) 0.02543(16) Uani 1 1 d . . . . .
S3 S 0.54887(11) 0.38415(7) 0.38517(6) 0.02955(17) Uani 1 1 d . . . . .
S4 S 0.72434(10) 0.10719(7) 0.40731(6) 0.02723(16) Uani 1 1 d . . . . .
C1 C 0.5115(4) 0.0326(3) 0.0581(2) 0.0210(5) Uani 1 1 d . . . . .
C2 C 0.5491(3) 0.2203(3) 0.2715(2) 0.0198(5) Uani 1 1 d . . . . .
C3 C 0.6183(4) 0.1134(3) 0.2803(2) 0.0201(5) Uani 1 1 d . . . . .
C4 C 0.4244(4) 0.2789(3) 0.6175(2) 0.0234(6) Uani 1 1 d . . . . .
H4A H 0.324555 0.302164 0.577421 0.028 Uiso 1 1 calc R . . . .
H4B H 0.396541 0.175091 0.596644 0.028 Uiso 1 1 calc R . . . .
C5 C 0.4358(4) 0.3579(3) 0.7493(2) 0.0258(6) Uani 1 1 d . . . . .
H5A H 0.523802 0.325278 0.790543 0.031 Uiso 1 1 calc R . . . .
H5B H 0.476716 0.461443 0.772847 0.031 Uiso 1 1 calc R . . . .
C6 C 0.2583(4) 0.3326(4) 0.7856(3) 0.0341(7) Uani 1 1 d . . . . .
H6A H 0.169874 0.362763 0.742409 0.041 Uiso 1 1 calc R . . . .
H6B H 0.219034 0.229208 0.763345 0.041 Uiso 1 1 calc R . . . .
C7 C 0.2646(5) 0.4128(4) 0.9158(3) 0.0485(9) Uani 1 1 d . . . . .
H7A H 0.145504 0.398318 0.933441 0.073 Uiso 1 1 calc GR . . . .
H7B H 0.308890 0.514825 0.939199 0.073 Uiso 1 1 calc GR . . . .
H7C H 0.343370 0.376975 0.958915 0.073 Uiso 1 1 calc GR . . . .
C8 C 0.8833(4) 0.4898(3) 0.6409(2) 0.0266(6) Uani 1 1 d . . . . .
H8A H 0.989607 0.448139 0.624644 0.032 Uiso 1 1 calc R . . . .
H8B H 0.883883 0.561575 0.607580 0.032 Uiso 1 1 calc R . . . .
C9 C 0.8989(4) 0.5662(3) 0.7729(2) 0.0257(6) Uani 1 1 d . . . . .
H9A H 0.788037 0.599708 0.790733 0.031 Uiso 1 1 calc R . . . .
H9B H 0.914634 0.498201 0.808543 0.031 Uiso 1 1 calc R . . . .
C10 C 1.0533(4) 0.6930(3) 0.8266(3) 0.0378(8) Uani 1 1 d . . . . .
H10A H 1.039686 0.758637 0.788274 0.045 Uiso 1 1 calc R . . . .
H10B H 1.164236 0.658552 0.810858 0.045 Uiso 1 1 calc R . . . .
C11 C 1.0684(5) 0.7753(4) 0.9582(3) 0.0481(9) Uani 1 1 d . . . . .
H11A H 0.956328 0.804472 0.975049 0.072 Uiso 1 1 calc GR . . . .
H11B H 1.163164 0.860175 0.986421 0.072 Uiso 1 1 calc GR . . . .
H11C H 1.095461 0.714210 0.997739 0.072 Uiso 1 1 calc GR . . . .
N1 N 0.7873(3) 0.1907(3) 0.6740(2) 0.0315(6) Uani 1 1 d . . . . .
C12 C 0.8188(4) 0.1003(3) 0.6966(2) 0.0269(6) Uani 1 1 d . . . . .
C13 C 0.8609(4) -0.0164(4) 0.7244(3) 0.0383(8) Uani 1 1 d . . . . .
H13A H 0.751729 -0.084218 0.712469 0.057 Uiso 1 1 calc GR . . . .
H13B H 0.920285 0.021688 0.806130 0.057 Uiso 1 1 calc GR . . . .
H13C H 0.939140 -0.065087 0.673170 0.057 Uiso 1 1 calc GR . . . .


_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 S3 2.5050(7) . ?
Sn1 S4 2.4579(7) . ?
Sn1 C4 2.133(3) . ?
Sn1 C8 2.129(3) . ?
S1 C1 1.757(3) . ?
S1 C2 1.759(3) . ?
S2 C1 1.760(3) . ?
S2 C3 1.760(3) . ?
S3 C2 1.746(3) . ?
S4 C3 1.751(3) . ?
C1 C1 1.333(5) 2_655 ?
C2 C3 1.338(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.526(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.521(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.516(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.522(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.520(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.524(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N1 C12 1.134(4) . ?
C12 C13 1.456(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
S4 Sn1 S3 87.99(2) . . ?
C4 Sn1 S3 104.99(8) . . ?
C4 Sn1 S4 111.82(7) . . ?
C8 Sn1 S3 101.71(8) . . ?
C8 Sn1 S4 113.04(8) . . ?
C8 Sn1 C4 127.89(11) . . ?
C1 S1 C2 94.84(12) . . ?
C1 S2 C3 94.87(12) . . ?
C2 S3 Sn1 97.63(9) . . ?
C3 S4 Sn1 98.38(9) . . ?
S1 C1 S2 114.55(15) . . ?
C1 C1 S1 122.7(3) 2_655 . ?
C1 C1 S2 122.7(3) 2_655 . ?
S3 C2 S1 115.74(14) . . ?
C3 C2 S1 117.53(19) . . ?
C3 C2 S3 126.7(2) . . ?
S4 C3 S2 115.23(14) . . ?
C2 C3 S2 117.3(2) . . ?
C2 C3 S4 127.5(2) . . ?
Sn1 C4 H4A 108.3 . . ?
Sn1 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 Sn1 115.73(18) . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 111.7(2) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 112.9(3) . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Sn1 C8 H8A 108.3 . . ?
Sn1 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C9 C8 Sn1 116.03(19) . . ?
C9 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 112.0(2) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C9 C10 C11 113.3(3) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 179.2(3) . . ?
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 . . ?

_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_1
_database_code_depnum_ccdc_archive 'CCDC 1950304'
loop_
_audit_author_name
_audit_author_address
'Alex Filatov'
;University of Chicago
United States of America
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2019-12-04 downloaded from the CCDC.
;
_audit_creation_date             2019-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H64 Fe2 O2 S8 Sn2, 2(C32 H12 B F24)'
_chemical_formula_sum            'C120 H88 B2 F48 Fe2 O2 S8 Sn2'
_chemical_formula_weight         3101.08
_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 -0.0001 0.0005 '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 -0.0001 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0038 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.1986 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0444 0.0409 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -2.6838 3.4101 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.734(2)
_cell_length_b                   31.568(5)
_cell_length_c                   18.543(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.358(3)
_cell_angle_gamma                90
_cell_volume                     7114(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      13.95
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.999
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.7438
_exptl_absorpt_correction_T_min  0.5786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1262 before and 0.0804 after correction. 
The Ratio of minimum to maximum transmission is 0.7779. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3092
_exptl_crystal_size_max          0.001
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1297
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            150144
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         14.380
_diffrn_reflns_theta_min         0.750
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Pilatus1M(CdTe) pixel array detector'
_diffrn_detector_area_resol_mean 30
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'phi rotation'
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  'Si(111) & Si(311)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_source                   synchrotron
_diffrn_source_type              
"Insertion Device, Station 15 ID-B, APS, Argonne Nat'l Lab"
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8348
_reflns_number_total             12839
_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 V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT 2014/5 (Sheldrick, 2015a)'
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         12839
_refine_ls_number_restraints     728
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0740P)²+14.7827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1966
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C22-C21 \\sim C23-C22 \\sim C23-C24 \\sim C20-C24 \\sim C20-C21
 with sigma of 0.02
 C23A-C24A \\sim C24A-C20A \\sim C23A-C22A \\sim C20A-C21A \\sim C22A-C21A
 with sigma of 0.02
3. Restrained planarity
 C20, C21, C22, C23, C24
 with sigma of 0.1
 C20A, C21A, C22A, C23A, C24A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O1 \\sim C12 \\sim C19 \\sim C18 \\sim C17 \\sim C16 \\sim C15 \\sim C14 \\sim
C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim
C28 \\sim C29 \\sim Fe1: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Fe1A \\sim O1A \\sim C12A \\sim C14A \\sim C15A \\sim C16A \\sim C17A \\sim
C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim
C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
Uanis(Fe1A) = Uanis(Fe1)
Uanis(O1A) = Uanis(O1)
5. Rigid body (RIGU) restrains
 O1, C12, C19, C18, C17, C16, C15, C14, C20, C21, C22, C23, C24, C25, C26, C27,
  C28, C29, Fe1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Fe1A, O1A, C12A, C14A, C15A, C16A, C17A, C18A, C19A, C20A, C21A, C22A, C23A,
 C24A, C25A, C26A, C27A, C28A, C29A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Fe1A)=Sof(O1A)=Sof(C12A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=
 Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=
 Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=
 Sof(H23A)=Sof(C24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=
 Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=1-FVAR(1)
 Sof(Fe1)=Sof(O1)=Sof(C12)=Sof(C19)=Sof(C18)=Sof(H18)=Sof(C17)=Sof(H17)=
 Sof(C16)=Sof(H16)=Sof(C15)=Sof(H15)=Sof(C14)=Sof(H14)=Sof(C20)=Sof(C21)=
 Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=
 Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=
 Sof(H29)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C24(H24), C20A(H20A), C21A(H21A)
7.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
7.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C33(H33), C35(H35), C39(H39), C41(H41), C43(H43), C47(H47),
 C49(H49), C51(H51), C55(H55), C57(H57), C59(H59), C18(H18), C17(H17), C16(H16),
  C15(H15), C14(H14), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
 C27(H27), C28(H28), C29(H29), C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A),
 C18A(H18A), C22A(H22A), C23A(H23A), C25A(H25A), C26A(H26A), C27A(H27A),
 C28A(H28A), C29A(H29A)
7.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.64755(4) 0.66538(2) 1.20215(3) 0.06621(18) Uani 1 1 d . . . . .
Fe1 Fe 0.3831(16) 0.8091(6) 1.0540(13) 0.0629(17) Uani 0.559(7) 1 d . U P A 1
Fe1A Fe 0.399(2) 0.8039(8) 1.0536(17) 0.0629(17) Uani 0.441(7) 1 d . U P A 2
S1 S 0.53294(14) 0.64868(4) 1.07173(10) 0.0638(4) Uani 1 1 d . . . . .
S2 S 0.66336(16) 0.58509(5) 1.22321(11) 0.0766(5) Uani 1 1 d . . . . .
S3 S 0.48429(11) 0.56805(4) 0.98917(9) 0.0506(3) Uani 1 1 d . . . . .
S4 S 0.59158(13) 0.51569(4) 1.11475(9) 0.0575(4) Uani 1 1 d . . . . .
C1 C 0.5597(7) 0.6805(3) 1.2810(5) 0.088(2) Uani 1 1 d . . . . .
H1A H 0.585471 0.708373 1.304097 0.106 Uiso 1 1 calc R . . . .
H1B H 0.480555 0.683289 1.253094 0.106 Uiso 1 1 calc R . . . .
C2 C 0.5723(8) 0.6486(4) 1.3430(6) 0.117(3) Uani 1 1 d . . . . .
H2A H 0.551153 0.620218 1.320804 0.140 Uiso 1 1 calc R . . . .
H2B H 0.522965 0.656084 1.373425 0.140 Uiso 1 1 calc R . . . .
C3 C 0.6952(10) 0.6478(5) 1.3951(6) 0.149(5) Uani 1 1 d . . . . .
H3A H 0.744552 0.637913 1.366203 0.179 Uiso 1 1 calc R . . . .
H3B H 0.718758 0.676544 1.414855 0.179 Uiso 1 1 calc R . . . .
C4 C 0.6992(16) 0.6178(7) 1.4591(10) 0.260(11) Uani 1 1 d . . . . .
H4A H 0.683001 0.588947 1.439233 0.389 Uiso 1 1 calc GR . . . .
H4B H 0.644432 0.626319 1.483879 0.389 Uiso 1 1 calc GR . . . .
H4C H 0.772687 0.618479 1.495882 0.389 Uiso 1 1 calc GR . . . .
C5 C 0.8128(6) 0.6765(2) 1.2023(5) 0.078(2) Uani 1 1 d . . . . .
H5A H 0.826342 0.707361 1.200611 0.094 Uiso 1 1 calc R . . . .
H5B H 0.864891 0.664845 1.248823 0.094 Uiso 1 1 calc R . . . .
C6 C 0.8298(7) 0.6544(3) 1.1310(5) 0.098(3) Uani 1 1 d . . . . .
H6A H 0.814735 0.623727 1.133409 0.118 Uiso 1 1 calc R . . . .
H6B H 0.775521 0.665923 1.085271 0.118 Uiso 1 1 calc R . . . .
C7 C 0.9400(7) 0.6597(3) 1.1236(6) 0.109(3) Uani 1 1 d . . . . .
H7A H 0.994194 0.647544 1.168720 0.130 Uiso 1 1 calc R . . . .
H7B H 0.955766 0.690368 1.122307 0.130 Uiso 1 1 calc R . . . .
C8 C 0.9549(7) 0.6388(3) 1.0529(6) 0.098(3) Uani 1 1 d . . . . .
H8A H 0.898061 0.649132 1.008115 0.148 Uiso 1 1 calc GR . . . .
H8B H 0.948335 0.607994 1.056596 0.148 Uiso 1 1 calc GR . . . .
H8C H 1.027724 0.645851 1.048629 0.148 Uiso 1 1 calc GR . . . .
C9 C 0.5455(4) 0.59421(16) 1.0717(3) 0.0508(13) Uani 1 1 d . . . . .
C10 C 0.5985(5) 0.56889(18) 1.1326(4) 0.0571(14) Uani 1 1 d . . . . .
C11 C 0.5167(4) 0.51829(15) 1.0223(3) 0.0457(12) Uani 1 1 d . . . . .
C30 C 0.2056(4) 0.59676(15) 0.9169(3) 0.0419(11) Uani 1 1 d . . . . .
C31 C 0.1869(4) 0.55297(16) 0.9186(3) 0.0466(12) Uani 1 1 d . . . . .
H31 H 0.164820 0.537700 0.872375 0.056 Uiso 1 1 calc R . . . .
C32 C 0.1998(5) 0.53138(17) 0.9858(4) 0.0566(15) Uani 1 1 d . . . . .
C33 C 0.2299(5) 0.55224(18) 1.0534(4) 0.0574(15) Uani 1 1 d . . . . .
H33 H 0.237751 0.537286 1.099138 0.069 Uiso 1 1 calc R . . . .
C34 C 0.2486(5) 0.59515(18) 1.0543(3) 0.0544(14) Uani 1 1 d . . . . .
C35 C 0.2369(4) 0.61699(16) 0.9870(3) 0.0471(13) Uani 1 1 d . . . . .
H35 H 0.250701 0.646606 0.988866 0.057 Uiso 1 1 calc R . . . .
C36 C 0.2802(6) 0.6175(2) 1.1294(4) 0.0674(17) Uani 1 1 d . . . . .
C37 C 0.1773(7) 0.4848(2) 0.9857(5) 0.0742(19) Uani 1 1 d . . . . .
C38 C 0.1013(4) 0.60106(16) 0.7673(3) 0.0464(12) Uani 1 1 d . . . . .
C39 C -0.0001(4) 0.58905(18) 0.7756(4) 0.0529(14) Uani 1 1 d . . . . .
H39 H -0.009670 0.589967 0.824443 0.063 Uiso 1 1 calc R . . . .
C40 C -0.0873(4) 0.5758(2) 0.7149(4) 0.0677(18) Uani 1 1 d . . . . .
C41 C -0.0778(5) 0.5739(3) 0.6431(4) 0.082(2) Uani 1 1 d . . . . .
H41 H -0.137833 0.564954 0.601727 0.098 Uiso 1 1 calc R . . . .
C42 C 0.0218(5) 0.5853(2) 0.6327(4) 0.0731(18) Uani 1 1 d . . . . .
C43 C 0.1083(4) 0.5993(2) 0.6934(4) 0.0597(15) Uani 1 1 d . . . . .
H43 H 0.174631 0.608033 0.684337 0.072 Uiso 1 1 calc R . . . .
C44 C 0.0363(7) 0.5843(5) 0.5561(5) 0.113(4) Uani 1 1 d . . . . .
C45 C -0.1941(6) 0.5649(4) 0.7269(5) 0.094(3) Uani 1 1 d . . . . .
C46 C 0.1608(4) 0.67095(16) 0.8360(3) 0.0460(12) Uani 1 1 d . . . . .
C47 C 0.0842(4) 0.68590(17) 0.8707(4) 0.0546(14) Uani 1 1 d . . . . .
H47 H 0.059246 0.667117 0.902103 0.066 Uiso 1 1 calc R . . . .
C48 C 0.0432(5) 0.72670(18) 0.8613(4) 0.0595(15) Uani 1 1 d . . . . .
C49 C 0.0782(4) 0.75560(18) 0.8170(4) 0.0588(15) Uani 1 1 d . . . . .
H49 H 0.050611 0.783753 0.810543 0.071 Uiso 1 1 calc R . . . .
C50 C 0.1544(4) 0.74206(16) 0.7828(3) 0.0478(12) Uani 1 1 d . . . . .
C51 C 0.1931(4) 0.70089(16) 0.7910(3) 0.0460(12) Uani 1 1 d . . . . .
H51 H 0.243748 0.692542 0.765017 0.055 Uiso 1 1 calc R . . . .
C52 C -0.0380(7) 0.7405(2) 0.9002(6) 0.091(3) Uani 1 1 d . . . . .
C53 C 0.1983(5) 0.77218(18) 0.7368(4) 0.0601(16) Uani 1 1 d . . . . .
C54 C 0.3210(4) 0.61628(15) 0.8269(3) 0.0431(12) Uani 1 1 d . . . . .
C55 C 0.3514(4) 0.58150(16) 0.7911(3) 0.0454(12) Uani 1 1 d . . . . .
H55 H 0.298040 0.560386 0.769778 0.054 Uiso 1 1 calc R . . . .
C56 C 0.4571(4) 0.57679(17) 0.7857(3) 0.0495(13) Uani 1 1 d . . . . .
C57 C 0.5367(4) 0.60680(18) 0.8140(4) 0.0555(14) Uani 1 1 d . . . . .
H57 H 0.608779 0.603481 0.809820 0.067 Uiso 1 1 calc R . . . .
C58 C 0.5089(4) 0.64198(17) 0.8487(3) 0.0482(12) Uani 1 1 d . . . . .
C59 C 0.4045(4) 0.64657(16) 0.8567(3) 0.0438(12) Uani 1 1 d . . . . .
H59 H 0.388864 0.670541 0.882703 0.053 Uiso 1 1 calc R . . . .
C60 C 0.5945(4) 0.6754(2) 0.8769(4) 0.0582(15) Uani 1 1 d . . . . .
C61 C 0.4863(5) 0.53919(19) 0.7452(4) 0.0642(17) Uani 1 1 d . . . . .
B1 B 0.1981(4) 0.62149(18) 0.8382(4) 0.0424(13) Uani 1 1 d . . . . .
F1 F -0.2389(5) 0.5942(2) 0.7507(6) 0.202(4) Uani 1 1 d . . . . .
F2 F -0.1848(5) 0.5352(3) 0.7779(5) 0.173(3) Uani 1 1 d . . . . .
F3 F -0.2648(5) 0.5485(3) 0.6709(4) 0.214(5) Uani 1 1 d . . . . .
F4 F -0.0388(5) 0.5622(3) 0.5069(3) 0.167(3) Uani 1 1 d . . . . .
F5 F 0.0338(7) 0.6229(3) 0.5269(4) 0.165(3) Uani 1 1 d . . . . .
F6 F 0.1303(5) 0.5692(3) 0.5548(3) 0.180(4) Uani 1 1 d . . . . .
F7 F 0.1521(8) 0.46744(15) 0.9197(4) 0.178(4) Uani 1 1 d . . . . .
F8 F 0.1061(4) 0.47439(13) 1.0195(4) 0.1175(19) Uani 1 1 d . . . . .
F9 F 0.2669(4) 0.46314(13) 1.0222(4) 0.122(2) Uani 1 1 d . . . . .
F10 F 0.2069(4) 0.61031(14) 1.1665(2) 0.0901(12) Uani 1 1 d . . . . .
F11 F 0.2871(4) 0.65963(12) 1.1233(2) 0.0801(11) Uani 1 1 d . . . . .
F12 F 0.3773(3) 0.60452(13) 1.1744(2) 0.0825(11) Uani 1 1 d . . . . .
F13 F 0.3081(3) 0.77150(13) 0.7553(3) 0.0877(12) Uani 1 1 d . . . . .
F14 F 0.1628(3) 0.76305(14) 0.6631(2) 0.0833(11) Uani 1 1 d . . . . .
F15 F 0.1730(4) 0.81227(12) 0.7444(3) 0.1000(15) Uani 1 1 d . . . . .
F16 F -0.1197(5) 0.7164(2) 0.8908(5) 0.170(3) Uani 1 1 d . . . . .
F17 F 0.0030(5) 0.7363(2) 0.9764(4) 0.145(2) Uani 1 1 d . . . . .
F18 F -0.0627(5) 0.77993(16) 0.8948(4) 0.154(3) Uani 1 1 d . . . . .
F19 F 0.4047(3) 0.51164(10) 0.7211(2) 0.0684(10) Uani 1 1 d . . . . .
F20 F 0.5170(3) 0.55101(12) 0.6849(3) 0.0835(12) Uani 1 1 d . . . . .
F21 F 0.5724(3) 0.51759(12) 0.7892(3) 0.0835(12) Uani 1 1 d . . . . .
F22 F 0.6384(4) 0.68833(16) 0.8250(2) 0.1014(16) Uani 1 1 d . . . . .
F23 F 0.6790(3) 0.66178(16) 0.9326(3) 0.1067(16) Uani 1 1 d . . . . .
F24 F 0.5590(3) 0.70891(14) 0.9040(3) 0.1080(17) Uani 1 1 d . . . . .
O1 O 0.571(3) 0.7309(9) 1.1603(17) 0.066(4) Uani 0.559(7) 1 d . U P A 1
C12 C 0.5879(9) 0.7685(3) 1.1404(7) 0.059(3) Uani 0.559(7) 1 d . U P A 1
C19 C 0.692(2) 0.7780(10) 1.1247(15) 0.060(4) Uani 0.559(7) 1 d . U P A 1
C18 C 0.7665(14) 0.8079(5) 1.1661(10) 0.071(4) Uani 0.559(7) 1 d . U P A 1
H18 H 0.745624 0.824639 1.202059 0.086 Uiso 0.559(7) 1 calc R . P A 1
C17 C 0.8700(18) 0.8144(7) 1.1573(13) 0.088(5) Uani 0.559(7) 1 d . U P A 1
H17 H 0.921945 0.833458 1.188190 0.105 Uiso 0.559(7) 1 calc R . P A 1
C16 C 0.8916(17) 0.7914(7) 1.1014(14) 0.088(5) Uani 0.559(7) 1 d . U P A 1
H16 H 0.960908 0.795218 1.092813 0.105 Uiso 0.559(7) 1 calc R . P A 1
C15 C 0.8175(14) 0.7621(5) 1.0551(9) 0.081(3) Uani 0.559(7) 1 d . U P A 1
H15 H 0.835391 0.747822 1.015251 0.097 Uiso 0.559(7) 1 calc R . P A 1
C14 C 0.7210(12) 0.7550(5) 1.0689(9) 0.071(3) Uani 0.559(7) 1 d . U P A 1
H14 H 0.672183 0.734170 1.040410 0.085 Uiso 0.559(7) 1 calc R . P A 1
C20 C 0.5132(9) 0.8019(3) 1.1435(6) 0.062(3) Uani 0.559(7) 1 d D U P A 1
C21 C 0.4154(10) 0.7951(5) 1.1641(7) 0.071(3) Uani 0.559(7) 1 d D U P A 1
H21 H 0.396163 0.769951 1.185270 0.085 Uiso 0.559(7) 1 calc R . P A 1
C22 C 0.3520(15) 0.8328(5) 1.1474(9) 0.078(4) Uani 0.559(7) 1 d D U P A 1
H22 H 0.282599 0.837156 1.155515 0.093 Uiso 0.559(7) 1 calc R . P A 1
C23 C 0.4088(12) 0.8625(5) 1.1169(9) 0.079(3) Uani 0.559(7) 1 d D U P A 1
H23 H 0.385799 0.890705 1.102207 0.095 Uiso 0.559(7) 1 calc R . P A 1
C24 C 0.5063(11) 0.8431(3) 1.1119(8) 0.069(3) Uani 0.559(7) 1 d D U P A 1
H24 H 0.562752 0.856638 1.091739 0.082 Uiso 0.559(7) 1 calc R . P A 1
C25 C 0.359(2) 0.7529(8) 0.9880(13) 0.104(5) Uani 0.559(7) 1 d . U P A 1
H25 H 0.395261 0.726562 1.002821 0.124 Uiso 0.559(7) 1 calc R . P A 1
C26 C 0.2620(18) 0.7647(7) 1.0007(11) 0.125(5) Uani 0.559(7) 1 d . U P A 1
H26 H 0.220333 0.748490 1.025629 0.150 Uiso 0.559(7) 1 calc R . P A 1
C27 C 0.2355(14) 0.8067(7) 0.9687(10) 0.121(5) Uani 0.559(7) 1 d . U P A 1
H27 H 0.173350 0.823996 0.965760 0.145 Uiso 0.559(7) 1 calc R . P A 1
C28 C 0.3315(16) 0.8152(6) 0.9420(9) 0.099(4) Uani 0.559(7) 1 d . U P A 1
H28 H 0.345964 0.840728 0.919751 0.119 Uiso 0.559(7) 1 calc R . P A 1
C29 C 0.3922(19) 0.7817(8) 0.9543(14) 0.094(5) Uani 0.559(7) 1 d . U P A 1
H29 H 0.456828 0.779173 0.938998 0.113 Uiso 0.559(7) 1 calc R . P A 1
O1A O 0.586(3) 0.7300(12) 1.144(2) 0.066(4) Uani 0.441(7) 1 d . U P A 2
C12A C 0.6018(12) 0.7531(5) 1.1035(9) 0.058(3) Uani 0.441(7) 1 d . U P A 2
C14A C 0.7496(15) 0.7779(6) 1.0532(10) 0.070(4) Uani 0.441(7) 1 d . U P A 2
H14A H 0.707622 0.767544 1.005183 0.084 Uiso 0.441(7) 1 calc R . P A 2
C15A C 0.8575(17) 0.7948(9) 1.0622(14) 0.083(6) Uani 0.441(7) 1 d . U P A 2
H15A H 0.889757 0.794745 1.022174 0.099 Uiso 0.441(7) 1 calc R . P A 2
C16A C 0.9110(19) 0.8110(8) 1.1319(15) 0.085(5) Uani 0.441(7) 1 d . U P A 2
H16A H 0.979089 0.825339 1.139551 0.102 Uiso 0.441(7) 1 calc R . P A 2
C17A C 0.8672(19) 0.8069(7) 1.1909(13) 0.077(5) Uani 0.441(7) 1 d . U P A 2
H17A H 0.909993 0.816368 1.239347 0.092 Uiso 0.441(7) 1 calc R . P A 2
C18A C 0.7670(17) 0.7901(6) 1.1843(12) 0.063(4) Uani 0.441(7) 1 d . U P A 2
H18A H 0.738959 0.787673 1.226183 0.076 Uiso 0.441(7) 1 calc R . P A 2
C19A C 0.707(3) 0.7764(13) 1.111(2) 0.061(5) Uani 0.441(7) 1 d . U P A 2
C20A C 0.4008(12) 0.7427(6) 1.0376(12) 0.085(4) Uani 0.441(7) 1 d D U P A 2
H20A H 0.385754 0.720224 1.071244 0.102 Uiso 0.441(7) 1 calc R . P A 2
C21A C 0.321(2) 0.7631(8) 0.9760(14) 0.097(6) Uani 0.441(7) 1 d D U P A 2
H21A H 0.239895 0.757689 0.959760 0.117 Uiso 0.441(7) 1 calc R . P A 2
C22A C 0.3777(16) 0.7936(9) 0.9425(18) 0.087(6) Uani 0.441(7) 1 d D U P A 2
H22A H 0.344471 0.811577 0.900775 0.105 Uiso 0.441(7) 1 calc R . P A 2
C23A C 0.4938(13) 0.7920(5) 0.9837(7) 0.073(4) Uani 0.441(7) 1 d D U P A 2
H23A H 0.550369 0.808593 0.974137 0.087 Uiso 0.441(7) 1 calc R . P A 2
C24A C 0.5073(11) 0.7604(4) 1.0417(8) 0.066(3) Uani 0.441(7) 1 d D U P A 2
C25A C 0.3189(17) 0.8603(6) 1.0637(12) 0.093(5) Uani 0.441(7) 1 d . U P A 2
H25A H 0.264115 0.874235 1.024709 0.112 Uiso 0.441(7) 1 calc R . P A 2
C26A C 0.2993(18) 0.8290(7) 1.1105(12) 0.083(4) Uani 0.441(7) 1 d . U P A 2
H26A H 0.228864 0.817839 1.107555 0.099 Uiso 0.441(7) 1 calc R . P A 2
C27A C 0.3933(18) 0.8168(7) 1.1602(12) 0.068(4) Uani 0.441(7) 1 d . U P A 2
H27A H 0.402801 0.795458 1.197632 0.082 Uiso 0.441(7) 1 calc R . P A 2
C28A C 0.4811(18) 0.8439(6) 1.1447(11) 0.073(4) Uani 0.441(7) 1 d . U P A 2
H28A H 0.557163 0.844439 1.171914 0.088 Uiso 0.441(7) 1 calc R . P A 2
C29A C 0.4268(19) 0.8678(6) 1.0819(12) 0.086(5) Uani 0.441(7) 1 d . U P A 2
H29A H 0.461146 0.886656 1.055936 0.104 Uiso 0.441(7) 1 calc R . P A 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 S1 2.4800(18) . ?
Sn1 S2 2.5632(18) . ?
Sn1 C1 2.144(8) . ?
Sn1 C5 2.133(7) . ?
Sn1 O1 2.32(3) . ?
Sn1 O1A 2.33(4) . ?
Fe1 C20 1.98(2) . ?
Fe1 C21 2.01(3) . ?
Fe1 C22 2.03(3) . ?
Fe1 C23 2.02(2) . ?
Fe1 C24 1.94(3) . ?
Fe1 C25 2.13(3) . ?
Fe1 C26 2.10(3) . ?
Fe1 C27 2.07(3) . ?
Fe1 C28 1.99(3) . ?
Fe1 C29 2.08(4) . ?
Fe1A C20A 1.96(3) . ?
Fe1A C21A 1.97(4) . ?
Fe1A C22A 2.02(4) . ?
Fe1A C23A 2.05(3) . ?
Fe1A C24A 2.00(2) . ?
Fe1A C25A 2.09(3) . ?
Fe1A C26A 2.04(3) . ?
Fe1A C27A 2.04(4) . ?
Fe1A C28A 2.12(3) . ?
Fe1A C29A 2.09(3) . ?
S1 C9 1.727(5) . ?
S2 C10 1.715(6) . ?
S3 C9 1.709(6) . ?
S3 C11 1.692(5) . ?
S4 C10 1.709(6) . ?
S4 C11 1.697(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.499(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.576(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.510(19) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.566(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.460(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.530(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.383(8) . ?
C11 C11 1.410(10) 3_667 ?
C30 C31 1.405(7) . ?
C30 C35 1.395(8) . ?
C30 B1 1.631(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(8) . ?
C32 C33 1.366(9) . ?
C32 C37 1.498(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(8) . ?
C34 C35 1.396(8) . ?
C34 C36 1.505(9) . ?
C35 H35 0.9500 . ?
C36 F10 1.333(7) . ?
C36 F11 1.340(7) . ?
C36 F12 1.333(8) . ?
C37 F7 1.290(9) . ?
C37 F8 1.290(8) . ?
C37 F9 1.330(9) . ?
C38 C39 1.397(7) . ?
C38 C43 1.401(8) . ?
C38 B1 1.642(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(8) . ?
C40 C41 1.373(10) . ?
C40 C45 1.484(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(9) . ?
C42 C43 1.391(9) . ?
C42 C44 1.485(11) . ?
C43 H43 0.9500 . ?
C44 F4 1.310(11) . ?
C44 F5 1.329(14) . ?
C44 F6 1.295(10) . ?
C45 F1 1.235(10) . ?
C45 F2 1.311(11) . ?
C45 F3 1.265(10) . ?
C46 C47 1.401(7) . ?
C46 C51 1.401(7) . ?
C46 B1 1.629(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(7) . ?
C48 C49 1.387(8) . ?
C48 C52 1.492(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.376(8) . ?
C50 C51 1.382(7) . ?
C50 C53 1.493(8) . ?
C51 H51 0.9500 . ?
C52 F16 1.258(10) . ?
C52 F17 1.358(11) . ?
C52 F18 1.281(8) . ?
C53 F13 1.337(7) . ?
C53 F14 1.337(8) . ?
C53 F15 1.324(7) . ?
C54 C55 1.396(7) . ?
C54 C59 1.414(7) . ?
C54 B1 1.649(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.387(7) . ?
C56 C57 1.372(8) . ?
C56 C61 1.509(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.381(8) . ?
C58 C59 1.388(7) . ?
C58 C60 1.494(8) . ?
C59 H59 0.9500 . ?
C60 F22 1.315(7) . ?
C60 F23 1.321(7) . ?
C60 F24 1.309(7) . ?
C61 F19 1.326(7) . ?
C61 F20 1.343(7) . ?
C61 F21 1.341(8) . ?
O1 C12 1.28(3) . ?
C12 C19 1.47(2) . ?
C12 C20 1.432(15) . ?
C19 C18 1.40(3) . ?
C19 C14 1.40(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.39(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.36(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.41(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.35(2) . ?
C14 H14 0.9500 . ?
C20 C21 1.424(12) . ?
C20 C24 1.419(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.419(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.403(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.412(14) . ?
C24 H24 1.0000 . ?
C25 H25 0.9500 . ?
C25 C26 1.38(3) . ?
C25 C29 1.25(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.45(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.47(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.29(3) . ?
C29 H29 0.9500 . ?
O1A C12A 1.12(3) . ?
C12A C19A 1.49(3) . ?
C12A C24A 1.41(2) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.44(3) . ?
C14A C19A 1.34(3) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.37(3) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.37(3) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.35(3) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.41(4) . ?
C20A H20A 1.0000 . ?
C20A C21A 1.436(17) . ?
C20A C24A 1.448(15) . ?
C21A H21A 1.0000 . ?
C21A C22A 1.451(18) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.448(17) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.438(15) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.39(3) . ?
C25A C29A 1.33(3) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.33(3) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.50(3) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.39(3) . ?
C29A H29A 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
S1 Sn1 S2 86.27(6) . . ?
C1 Sn1 S1 116.0(2) . . ?
C1 Sn1 S2 98.6(2) . . ?
C1 Sn1 O1 77.1(5) . . ?
C1 Sn1 O1A 86.8(8) . . ?
C5 Sn1 S1 109.2(2) . . ?
C5 Sn1 S2 97.51(19) . . ?
C5 Sn1 C1 132.7(3) . . ?
C5 Sn1 O1 99.7(7) . . ?
C5 Sn1 O1A 93.1(9) . . ?
O1 Sn1 S1 78.3(8) . . ?
O1 Sn1 S2 159.9(8) . . ?
O1A Sn1 S1 73.6(11) . . ?
O1A Sn1 S2 159.4(11) . . ?
C20 Fe1 C21 41.9(6) . . ?
C20 Fe1 C22 69.8(10) . . ?
C20 Fe1 C23 70.2(9) . . ?
C20 Fe1 C25 109.1(10) . . ?
C20 Fe1 C26 129.2(13) . . ?
C20 Fe1 C27 169.0(16) . . ?
C20 Fe1 C28 145.0(13) . . ?
C20 Fe1 C29 116.3(10) . . ?
C21 Fe1 C22 41.1(6) . . ?
C21 Fe1 C23 69.4(10) . . ?
C21 Fe1 C25 110.6(13) . . ?
C21 Fe1 C26 103.3(13) . . ?
C21 Fe1 C27 129.4(14) . . ?
C21 Fe1 C29 139.9(12) . . ?
C22 Fe1 C25 140.1(15) . . ?
C22 Fe1 C26 110.1(13) . . ?
C22 Fe1 C27 107.6(11) . . ?
C22 Fe1 C29 171.9(15) . . ?
C23 Fe1 C22 40.5(6) . . ?
C23 Fe1 C25 179.1(13) . . ?
C23 Fe1 C26 143.0(12) . . ?
C23 Fe1 C27 115.2(10) . . ?
C23 Fe1 C29 145.0(16) . . ?
C24 Fe1 C20 42.5(6) . . ?
C24 Fe1 C21 70.9(10) . . ?
C24 Fe1 C22 69.9(10) . . ?
C24 Fe1 C23 41.7(6) . . ?
C24 Fe1 C25 137.3(11) . . ?
C24 Fe1 C26 171.6(13) . . ?
C24 Fe1 C27 147.7(14) . . ?
C24 Fe1 C28 119.0(14) . . ?
C24 Fe1 C29 118.2(14) . . ?
C26 Fe1 C25 38.0(9) . . ?
C27 Fe1 C25 65.5(11) . . ?
C27 Fe1 C26 40.7(9) . . ?
C27 Fe1 C29 65.3(11) . . ?
C28 Fe1 C21 170.1(15) . . ?
C28 Fe1 C22 140.0(11) . . ?
C28 Fe1 C23 117.9(13) . . ?
C28 Fe1 C25 62.2(11) . . ?
C28 Fe1 C26 66.8(11) . . ?
C28 Fe1 C27 42.5(9) . . ?
C28 Fe1 C29 36.9(8) . . ?
C29 Fe1 C25 34.5(8) . . ?
C29 Fe1 C26 62.0(11) . . ?
C20A Fe1A C21A 42.9(8) . . ?
C20A Fe1A C22A 72.0(14) . . ?
C20A Fe1A C23A 71.8(11) . . ?
C20A Fe1A C24A 42.9(6) . . ?
C20A Fe1A C25A 151.9(17) . . ?
C20A Fe1A C26A 119.8(18) . . ?
C20A Fe1A C27A 110.4(17) . . ?
C20A Fe1A C28A 133.2(16) . . ?
C20A Fe1A C29A 169.8(17) . . ?
C21A Fe1A C22A 42.6(9) . . ?
C21A Fe1A C23A 71.5(13) . . ?
C21A Fe1A C24A 71.7(11) . . ?
C21A Fe1A C25A 117.9(15) . . ?
C21A Fe1A C26A 111.9(17) . . ?
C21A Fe1A C27A 132.9(19) . . ?
C21A Fe1A C28A 175(2) . . ?
C21A Fe1A C29A 145.8(17) . . ?
C22A Fe1A C23A 41.7(8) . . ?
C22A Fe1A C25A 107.9(16) . . ?
C22A Fe1A C26A 132.3(16) . . ?
C22A Fe1A C27A 170.2(16) . . ?
C22A Fe1A C28A 142.6(19) . . ?
C22A Fe1A C29A 111.9(17) . . ?
C23A Fe1A C25A 127.6(17) . . ?
C23A Fe1A C28A 111.9(15) . . ?
C23A Fe1A C29A 104.6(16) . . ?
C24A Fe1A C22A 70.6(12) . . ?
C24A Fe1A C23A 41.6(6) . . ?
C24A Fe1A C25A 164.9(19) . . ?
C24A Fe1A C26A 151.4(18) . . ?
C24A Fe1A C27A 118.0(16) . . ?
C24A Fe1A C28A 107.8(14) . . ?
C24A Fe1A C29A 128.4(16) . . ?
C25A Fe1A C28A 63.8(12) . . ?
C26A Fe1A C23A 166.7(17) . . ?
C26A Fe1A C25A 39.2(8) . . ?
C26A Fe1A C27A 38.0(9) . . ?
C26A Fe1A C28A 65.8(12) . . ?
C26A Fe1A C29A 65.1(11) . . ?
C27A Fe1A C23A 148.0(16) . . ?
C27A Fe1A C25A 65.3(11) . . ?
C27A Fe1A C28A 42.3(10) . . ?
C27A Fe1A C29A 67.4(12) . . ?
C29A Fe1A C25A 37.3(9) . . ?
C29A Fe1A C28A 38.5(10) . . ?
C9 S1 Sn1 100.6(2) . . ?
C10 S2 Sn1 98.8(2) . . ?
C11 S3 C9 97.3(3) . . ?
C11 S4 C10 97.4(3) . . ?
Sn1 C1 H1A 108.6 . . ?
Sn1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 Sn1 114.5(6) . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C1 C2 C3 109.9(9) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
C4 C3 C2 106.7(13) . . ?
C4 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Sn1 C5 H5A 110.1 . . ?
Sn1 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 Sn1 108.1(5) . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.0(8) . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C6 C7 C8 113.5(8) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S3 C9 S1 117.7(3) . . ?
C10 C9 S1 126.7(4) . . ?
C10 C9 S3 115.6(4) . . ?
S4 C10 S2 117.7(4) . . ?
C9 C10 S2 127.0(4) . . ?
C9 C10 S4 115.2(4) . . ?
S3 C11 S4 114.5(3) . . ?
C11 C11 S3 123.3(6) 3_667 . ?
C11 C11 S4 122.2(5) 3_667 . ?
C31 C30 B1 121.8(5) . . ?
C35 C30 C31 115.6(5) . . ?
C35 C30 B1 122.5(4) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.0(5) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C37 120.7(6) . . ?
C33 C32 C31 120.9(5) . . ?
C33 C32 C37 118.4(6) . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.2(6) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 C35 120.2(6) . . ?
C33 C34 C36 118.1(6) . . ?
C35 C34 C36 121.7(5) . . ?
C30 C35 C34 122.2(5) . . ?
C30 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
F10 C36 C34 111.3(6) . . ?
F10 C36 F11 106.7(5) . . ?
F10 C36 F12 106.6(6) . . ?
F11 C36 C34 113.1(5) . . ?
F12 C36 C34 112.1(5) . . ?
F12 C36 F11 106.6(6) . . ?
F7 C37 C32 114.3(6) . . ?
F7 C37 F9 101.4(7) . . ?
F8 C37 C32 114.3(6) . . ?
F8 C37 F7 109.9(7) . . ?
F8 C37 F9 104.0(6) . . ?
F9 C37 C32 111.7(6) . . ?
C39 C38 C43 115.3(5) . . ?
C39 C38 B1 121.0(5) . . ?
C43 C38 B1 123.2(4) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 C38 122.3(6) . . ?
C40 C39 H39 118.9 . . ?
C39 C40 C45 119.7(6) . . ?
C41 C40 C39 121.3(5) . . ?
C41 C40 C45 119.0(6) . . ?
C40 C41 H41 120.9 . . ?
C40 C41 C42 118.2(6) . . ?
C42 C41 H41 120.9 . . ?
C41 C42 C43 120.4(6) . . ?
C41 C42 C44 120.5(7) . . ?
C43 C42 C44 119.1(6) . . ?
C38 C43 H43 118.7 . . ?
C42 C43 C38 122.6(5) . . ?
C42 C43 H43 118.7 . . ?
F4 C44 C42 113.9(8) . . ?
F4 C44 F5 106.3(9) . . ?
F5 C44 C42 112.1(10) . . ?
F6 C44 C42 113.9(8) . . ?
F6 C44 F4 106.0(10) . . ?
F6 C44 F5 103.9(9) . . ?
F1 C45 C40 114.9(8) . . ?
F1 C45 F2 103.3(8) . . ?
F1 C45 F3 108.1(8) . . ?
F2 C45 C40 112.6(7) . . ?
F3 C45 C40 115.5(7) . . ?
F3 C45 F2 100.9(9) . . ?
C47 C46 B1 123.3(4) . . ?
C51 C46 C47 114.5(5) . . ?
C51 C46 B1 121.8(4) . . ?
C46 C47 H47 118.5 . . ?
C48 C47 C46 123.0(5) . . ?
C48 C47 H47 118.5 . . ?
C47 C48 C49 120.8(5) . . ?
C47 C48 C52 120.1(6) . . ?
C49 C48 C52 119.1(5) . . ?
C48 C49 H49 121.2 . . ?
C50 C49 C48 117.6(5) . . ?
C50 C49 H49 121.2 . . ?
C49 C50 C51 121.2(5) . . ?
C49 C50 C53 120.1(5) . . ?
C51 C50 C53 118.7(5) . . ?
C46 C51 H51 118.6 . . ?
C50 C51 C46 122.8(5) . . ?
C50 C51 H51 118.6 . . ?
F16 C52 C48 114.8(8) . . ?
F16 C52 F17 97.5(7) . . ?
F16 C52 F18 113.8(7) . . ?
F17 C52 C48 111.5(7) . . ?
F18 C52 C48 115.8(6) . . ?
F18 C52 F17 100.7(8) . . ?
F13 C53 C50 112.6(5) . . ?
F13 C53 F14 105.5(5) . . ?
F14 C53 C50 112.2(5) . . ?
F15 C53 C50 113.8(5) . . ?
F15 C53 F13 104.9(5) . . ?
F15 C53 F14 107.3(5) . . ?
C55 C54 C59 115.8(4) . . ?
C55 C54 B1 123.2(4) . . ?
C59 C54 B1 121.0(4) . . ?
C54 C55 H55 119.0 . . ?
C56 C55 C54 122.1(5) . . ?
C56 C55 H55 119.0 . . ?
C55 C56 C61 120.5(5) . . ?
C57 C56 C55 121.3(5) . . ?
C57 C56 C61 118.0(5) . . ?
C56 C57 H57 121.0 . . ?
C56 C57 C58 118.1(5) . . ?
C58 C57 H57 121.0 . . ?
C57 C58 C59 121.3(5) . . ?
C57 C58 C60 118.0(5) . . ?
C59 C58 C60 120.7(5) . . ?
C54 C59 H59 119.3 . . ?
C58 C59 C54 121.3(5) . . ?
C58 C59 H59 119.3 . . ?
F22 C60 C58 112.8(5) . . ?
F22 C60 F23 104.4(5) . . ?
F23 C60 C58 112.5(5) . . ?
F24 C60 C58 114.0(4) . . ?
F24 C60 F22 107.5(6) . . ?
F24 C60 F23 104.9(6) . . ?
F19 C61 C56 113.5(4) . . ?
F19 C61 F20 107.2(6) . . ?
F19 C61 F21 106.7(5) . . ?
F20 C61 C56 111.8(5) . . ?
F21 C61 C56 112.0(6) . . ?
F21 C61 F20 105.0(5) . . ?
C30 B1 C38 111.0(4) . . ?
C30 B1 C54 105.2(4) . . ?
C38 B1 C54 111.9(4) . . ?
C46 B1 C30 114.9(4) . . ?
C46 B1 C38 102.3(4) . . ?
C46 B1 C54 111.9(4) . . ?
C12 O1 Sn1 147(2) . . ?
O1 C12 C19 119.0(19) . . ?
O1 C12 C20 120.1(15) . . ?
C20 C12 C19 120.3(15) . . ?
C18 C19 C12 122.5(18) . . ?
C18 C19 C14 117.8(17) . . ?
C14 C19 C12 120(2) . . ?
C19 C18 H18 118.3 . . ?
C17 C18 C19 123.4(19) . . ?
C17 C18 H18 118.3 . . ?
C18 C17 H17 122.4 . . ?
C16 C17 C18 115.1(19) . . ?
C16 C17 H17 122.4 . . ?
C17 C16 H16 117.9 . . ?
C17 C16 C15 124.2(17) . . ?
C15 C16 H16 117.9 . . ?
C16 C15 H15 120.8 . . ?
C14 C15 C16 118.4(15) . . ?
C14 C15 H15 120.8 . . ?
C19 C14 H14 119.6 . . ?
C15 C14 C19 120.8(17) . . ?
C15 C14 H14 119.6 . . ?
C12 C20 Fe1 116.9(10) . . ?
C21 C20 Fe1 70.2(10) . . ?
C21 C20 C12 123.0(10) . . ?
C24 C20 Fe1 67.3(10) . . ?
C24 C20 C12 128.3(10) . . ?
C24 C20 C21 107.2(11) . . ?
Fe1 C21 H21 127.1 . . ?
C20 C21 Fe1 67.9(9) . . ?
C20 C21 H21 126.2 . . ?
C22 C21 Fe1 70.3(9) . . ?
C22 C21 C20 107.6(13) . . ?
C22 C21 H21 126.2 . . ?
Fe1 C22 H22 128.0 . . ?
C21 C22 Fe1 68.6(9) . . ?
C21 C22 H22 125.6 . . ?
C23 C22 Fe1 69.4(10) . . ?
C23 C22 C21 108.7(14) . . ?
C23 C22 H22 125.6 . . ?
Fe1 C23 H23 129.3 . . ?
C22 C23 Fe1 70.1(11) . . ?
C22 C23 H23 126.1 . . ?
C22 C23 C24 107.7(13) . . ?
C24 C23 Fe1 66.0(9) . . ?
C24 C23 H23 126.1 . . ?
Fe1 C24 H24 125.6 . . ?
C20 C24 Fe1 70.2(9) . . ?
C20 C24 H24 125.6 . . ?
C23 C24 Fe1 72.3(9) . . ?
C23 C24 C20 108.6(12) . . ?
C23 C24 H24 125.6 . . ?
Fe1 C25 H25 126.1 . . ?
C26 C25 Fe1 70.0(14) . . ?
C26 C25 H25 124.9 . . ?
C29 C25 Fe1 70.6(16) . . ?
C29 C25 H25 124.9 . . ?
C29 C25 C26 110(3) . . ?
Fe1 C26 H26 124.6 . . ?
C25 C26 Fe1 72.0(13) . . ?
C25 C26 H26 126.6 . . ?
C25 C26 C27 107(2) . . ?
C27 C26 Fe1 68.3(12) . . ?
C27 C26 H26 126.6 . . ?
Fe1 C27 H27 125.1 . . ?
C26 C27 Fe1 70.9(12) . . ?
C26 C27 H27 129.6 . . ?
C26 C27 C28 100.9(16) . . ?
C28 C27 Fe1 66.1(11) . . ?
C28 C27 H27 129.6 . . ?
Fe1 C28 H28 119.2 . . ?
C27 C28 Fe1 71.4(11) . . ?
C27 C28 H28 126.1 . . ?
C29 C28 Fe1 75.1(14) . . ?
C29 C28 C27 108(2) . . ?
C29 C28 H28 126.1 . . ?
Fe1 C29 H29 125.8 . . ?
C25 C29 Fe1 74.9(16) . . ?
C25 C29 C28 114(3) . . ?
C25 C29 H29 122.9 . . ?
C28 C29 Fe1 68.0(15) . . ?
C28 C29 H29 122.9 . . ?
C12A O1A Sn1 141(3) . . ?
O1A C12A C19A 127(3) . . ?
O1A C12A C24A 112(3) . . ?
C24A C12A C19A 121(2) . . ?
C15A C14A H14A 119.2 . . ?
C19A C14A H14A 119.2 . . ?
C19A C14A C15A 122(2) . . ?
C14A C15A H15A 122.0 . . ?
C16A C15A C14A 116(2) . . ?
C16A C15A H15A 122.0 . . ?
C15A C16A H16A 119.7 . . ?
C15A C16A C17A 121(2) . . ?
C17A C16A H16A 119.7 . . ?
C16A C17A H17A 117.9 . . ?
C18A C17A C16A 124(2) . . ?
C18A C17A H17A 117.9 . . ?
C17A C18A H18A 122.1 . . ?
C17A C18A C19A 116(2) . . ?
C19A C18A H18A 122.1 . . ?
C14A C19A C12A 120(3) . . ?
C14A C19A C18A 122(3) . . ?
C18A C19A C12A 117(2) . . ?
Fe1A C20A H20A 126.3 . . ?
C21A C20A Fe1A 68.9(15) . . ?
C21A C20A H20A 126.3 . . ?
C21A C20A C24A 107.3(18) . . ?
C24A C20A Fe1A 70.1(11) . . ?
C24A C20A H20A 126.3 . . ?
Fe1A C21A H21A 125.8 . . ?
C20A C21A Fe1A 68.2(13) . . ?
C20A C21A H21A 125.8 . . ?
C20A C21A C22A 108(2) . . ?
C22A C21A Fe1A 70.7(17) . . ?
C22A C21A H21A 125.8 . . ?
Fe1A C22A H22A 128.7 . . ?
C21A C22A Fe1A 66.7(16) . . ?
C21A C22A H22A 126.0 . . ?
C23A C22A Fe1A 70.2(14) . . ?
C23A C22A C21A 108(2) . . ?
C23A C22A H22A 126.0 . . ?
Fe1A C23A H23A 129.6 . . ?
C22A C23A Fe1A 68.2(16) . . ?
C22A C23A H23A 126.4 . . ?
C24A C23A Fe1A 67.4(11) . . ?
C24A C23A C22A 107.2(16) . . ?
C24A C23A H23A 126.4 . . ?
C12A C24A Fe1A 118.0(13) . . ?
C12A C24A C20A 122.5(14) . . ?
C12A C24A C23A 127.2(12) . . ?
C20A C24A Fe1A 67.0(12) . . ?
C23A C24A Fe1A 71.0(12) . . ?
C23A C24A C20A 109.1(14) . . ?
Fe1A C25A H25A 126.5 . . ?
C26A C25A Fe1A 68.5(14) . . ?
C26A C25A H25A 125.3 . . ?
C29A C25A Fe1A 71.3(13) . . ?
C29A C25A H25A 125.3 . . ?
C29A C25A C26A 109.4(19) . . ?
Fe1A C26A H26A 123.4 . . ?
C25A C26A Fe1A 72.3(13) . . ?
C25A C26A H26A 124.9 . . ?
C27A C26A Fe1A 71.0(14) . . ?
C27A C26A C25A 110(2) . . ?
C27A C26A H26A 124.9 . . ?
Fe1A C27A H27A 122.2 . . ?
C26A C27A Fe1A 71.0(13) . . ?
C26A C27A H27A 127.1 . . ?
C26A C27A C28A 105.7(19) . . ?
C28A C27A Fe1A 71.5(13) . . ?
C28A C27A H27A 127.1 . . ?
Fe1A C28A H28A 128.1 . . ?
C27A C28A Fe1A 66.2(13) . . ?
C27A C28A H28A 127.5 . . ?
C29A C28A Fe1A 69.6(14) . . ?
C29A C28A C27A 105(2) . . ?
C29A C28A H28A 127.5 . . ?
Fe1A C29A H29A 123.0 . . ?
C25A C29A Fe1A 71.4(14) . . ?
C25A C29A C28A 109.4(19) . . ?
C25A C29A H29A 125.3 . . ?
C28A C29A Fe1A 71.8(13) . . ?
C28A C29A H29A 125.3 . . ?

_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 -0.574 0.000 0.000 606.9 114.4 ?
2 -0.875 0.500 0.500 606.9 114.4 ?
3 0.156 0.102 0.595 11.7 0.0 ?
4 0.156 0.398 0.095 11.7 0.0 ?
5 0.844 0.602 0.905 11.7 0.0 ?
6 0.844 0.898 0.405 11.7 0.0 ?

_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_0751_jz
_database_code_depnum_ccdc_archive 'CCDC 1950303'
loop_
_audit_author_name
_audit_author_address
'Alex Filatov'
;University of Chicago
United States of America
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2019-12-04 downloaded from the CCDC.
;
_audit_creation_date             2019-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H41.5 N0.5 O0.5 S8 Sn2, C32 H12 B F24'
_chemical_formula_sum            'C57 H53.50 B F24 N0.50 O0.50 S8 Sn2'
_chemical_formula_weight         1714.17
_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'
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'
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'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.5804(15)
_cell_length_b                   23.505(4)
_cell_length_c                   30.294(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.920(4)
_cell_angle_gamma                90
_cell_volume                     6756.8(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.92
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.4809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1542 before and 0.0947 after correction. 
The Ratio of minimum to maximum transmission is 0.6458.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1444
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            103447
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        22.099
_diffrn_reflns_theta_max         22.098
_diffrn_reflns_theta_min         2.201
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            CMOS
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_type              'INCOATEC ImuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5765
_reflns_number_total             8304
_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 V.8.35A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    
;
OLEX2: a complete structure solution, refinement and analysis program 
Dolomanov et al., 2009

Mercury: visualization and analysis of crystal structures
Macrae, et al., 2006

O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann.
J. Appl. Cryst. (2009). 42, 339-341;

C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst. (2006). 39, 453-457.
;
_computing_publication_material  
;
 APEX3 v.2015.5-2 (Bruker AXS Inc., 2015)
 OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'XL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'XT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         8304
_refine_ls_number_restraints     1098
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0820
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²+86.7726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1992
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C57-C56
 1.45 with sigma of 0.02
 Sn1-N1
 2.67 with sigma of 0.02
 N1-C55A
 1.133 with sigma of 0.02
 C56A-C55A
 1.457 with sigma of 0.02
 C21-C20
 1.5 with sigma of 0.02
 C22-C21
 1.55 with sigma of 0.02
 C22A-C21A
 1.55 with sigma of 0.02
 F12A-C38A
 1.34 with sigma of 0.02
 F7A-C37A
 1.34 with sigma of 0.02
 F9-C37
 1.34 with sigma of 0.02
 F10-C38
 1.34 with sigma of 0.02
 F15A-C45
 1.34 with sigma of 0.02
 F4A-C29A
 1.34 with sigma of 0.02
 C8-C7
 1.45 with sigma of 0.02
 C9-C8
 1.45 with sigma of 0.02
 C9-C10
 1.55 with sigma of 0.02
 C9A-C8A = C10A-C10
 1.55 with sigma of 0.02
 O1-C55 \\sim O1-C58
 with sigma of 0.02
 C56-C55 \\sim C57-C58
 with sigma of 0.02
 Sn2-C19 \\sim Sn2-C19A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 Sn2-C20 \\sim Sn2-C20A
 with sigma of 0.04
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C20-C22 \\sim C20A-C22A
 with sigma of 0.04
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 C21A-C20A \\sim C21-C20
 with sigma of 0.02
 C20A-C19A \\sim C20-C19
 with sigma of 0.02
 Sn2-C19A \\sim Sn2-C19
 with sigma of 0.02
 C38A-C35A \\sim C37A-C33A \\sim C53-C49 \\sim C54-C51 \\sim C46-C43 \\sim
C45-C41 \\sim C30-C25 \\sim C29-
 C27
 with sigma of 0.02
 F7A-C37A \\sim F8A-C37A \\sim F9A-C37A \\sim F10A-C38A \\sim F12A-C38A \\sim
F11A-C38A \\sim F3-C30 ~
 F2-C30 \\sim F1-C30 \\sim F5-C29 \\sim F4-C29 \\sim F6-C29 \\sim F13-C45 \\sim
F15-C45 \\sim F14-C45 \\sim F18-
 C46 \\sim F17-C46 \\sim F16-C46
 with sigma of 0.02
 F10A-F11A \\sim F10A-F12A \\sim F11A-F12A
 with sigma of 0.02
 F7A-F8A \\sim F7A-F9A \\sim F8A-F9A
 with sigma of 0.02
 C31-C32 \\sim C33-C34 \\sim C35-C36
 with sigma of 0.02
 F10-C38 \\sim F12-C38 \\sim F11-C38 \\sim F9-C37 \\sim F8-C37 \\sim F7-C37
 with sigma of 0.02
 C38-C35 \\sim C38A-C35A \\sim C37-C33 \\sim C37A-C33A
 with sigma of 0.02
 C31A-C32A \\sim C33A-C34A \\sim C35A-C36A
 with sigma of 0.02
 F7-F8 \\sim F7-F9 \\sim F8-F9
 with sigma of 0.02
 F10-F11 \\sim F10-F12 \\sim F11-F12
 with sigma of 0.02
 C31-B1 \\sim C31A-B1 \\sim C23-B1 \\sim C39-B1 \\sim C47-B1
 with sigma of 0.02
 C32A-C31A \\sim C32-C31 \\sim C36A-C31A \\sim C36-C31 \\sim C48-C47 \\sim
C52-C47 \\sim C44-C39 \\sim C40-
 C39 \\sim C28-C23 \\sim C24-C23
 with sigma of 0.02
 C33A-C32A \\sim C33-C32 \\sim C36A-C35A \\sim C36-C35 \\sim C44-C43 \\sim
C41-C40 \\sim C28-C27 \\sim C25-
 C24 \\sim C52-C51 \\sim C49-C48
 with sigma of 0.02
 C34-C33 \\sim C34A-C33A \\sim C35A-C34A \\sim C35-C34 \\sim C42-C41 \\sim
C43-C42 \\sim C27-C26 \\sim C26-
 C25 \\sim C51-C50 \\sim C50-C49
 with sigma of 0.02
 F14A-C45 \\sim F13A-C45 \\sim F15A-C45
 with sigma of 0.02
 F14A-C45 \\sim F13-C45 \\sim F13A-C45 \\sim F15-C45 \\sim F15A-C45 \\sim
F14-C45
 with sigma of 0.02
 F13A-F14A \\sim F13A-F15A \\sim F14A-F15A
 with sigma of 0.02
 F4-C29 \\sim F4A-C29A
 with sigma of 0.02
 F5-C29 \\sim F5A-C29A
 with sigma of 0.02
 F6-C29 \\sim F6A-C29A
 with sigma of 0.02
 C27-C29 \\sim C27-C29A
 with sigma of 0.02
 F4-F5 \\sim F4A-F5A
 with sigma of 0.04
 F4-F6 \\sim F4A-F6A
 with sigma of 0.04
 F4-C27 \\sim F4A-C27
 with sigma of 0.04
 F5-F6 \\sim F5A-F6A
 with sigma of 0.04
 F5-C27 \\sim F5A-C27
 with sigma of 0.04
 F6-C27 \\sim F6A-C27
 with sigma of 0.04
 C29-C27 \\sim C29A-C27
 with sigma of 0.02
 F4A-C29A \\sim F4-C29 \\sim F5-C29 \\sim F5A-C29A \\sim F6-C29 \\sim F6A-C29A
 with sigma of 0.02
 Sn1-C7A \\sim Sn1-C7
 with sigma of 0.02
 C8-C7 \\sim C9-C7
 with sigma of 0.02
 C8A-C8 \\sim C9-C10
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C19A \\sim C20A \\sim C21A \\sim C22A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
F7 \\sim F8 \\sim F9 \\sim F10 \\sim F11 \\sim F12 \\sim C31 \\sim C32 \\sim
C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim F7A \\sim F8A \\sim
F9A \\sim F10A \\sim F11A \\sim F12A \\sim C31A \\sim C32A \\sim C33A \\sim
C34A \\sim C35A \\sim C36A \\sim C37A \\sim C38A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
F13 \\sim F14 \\sim F15 \\sim C45 \\sim F13A \\sim F15A \\sim F14A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
Sn1 \\sim C11 \\sim C12 \\sim C13 \\sim C14: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Sn1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C56A \\sim C55A \\sim N1: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O1 \\sim C55 \\sim C56 \\sim C57 \\sim C58: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
F4 \\sim F5 \\sim F6 \\sim C29 \\sim F6A \\sim F4A \\sim F5A \\sim C29A: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C7 \\sim C8 \\sim C9 \\sim C10: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(B1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C19, C20, C21, C22, C19A, C20A, C21A, C22A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7, F8, F9, F10, F11, F12, C31, C32, C33, C34, C35, C36, C37, C38, F7A, F8A,
 F9A, F10A, F11A, F12A, C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F13, F14, F15, C45, F13A, F15A, F14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Sn1, C11, C12, C13, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Sn1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C56A, C55A, N1, Sn1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C55, C56, C57, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F4, F5, F6, C29, F6A, F4A, F5A, C29A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C8, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=
 Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(1)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
 Sof(F13A)=Sof(F15A)=Sof(F14A)=1-FVAR(2)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(2)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(C29A)=1-FVAR(3)
 Sof(C29)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(3)
 Fixed Sof: O1(0.5) C55(0.5) H55A(0.5) H55B(0.5) C56(0.5) H56A(0.5) H56B(0.5)
 C57(0.5) H57A(0.5) H57B(0.5) C58(0.5) H58A(0.5) H58B(0.5) N1(0.5) C55A(0.5)
 C56A(0.5) H56C(0.5) H56D(0.5) H56E(0.5) F7(0.5) F8(0.5) F9(0.5) F10(0.5)
 F11(0.5) F12(0.5) C31(0.5) C32(0.5) H32(0.5) C33(0.5) C34(0.5) H34(0.5)
 C35(0.5) C36(0.5) H36(0.5) C37(0.5) C38(0.5) F7A(0.5) F8A(0.5) F9A(0.5)
 F10A(0.5) F11A(0.5) F12A(0.5) C31A(0.5) C32A(0.5) H32A(0.5) C33A(0.5)
 C34A(0.5) H34A(0.5) C35A(0.5) C36A(0.5) H36A(0.5) C37A(0.5) C38A(0.5) C7(0.5)
 H7A(0.5) H7B(0.5) C8(0.5) H8A(0.5) H8B(0.5) C9(0.5) H9A(0.5) H9B(0.5) C10(0.5)
 H10A(0.5) H10B(0.5) C7A(0.5) H7AA(0.5) H7AB(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5)
 C9A(0.5) H9AA(0.5) H9AB(0.5) H9AC(0.5) C10A(0.5) H10C(0.5) H10D(0.5) H10E(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C19A(H19C,
 H19D), C20A(H20C,H20D), C21A(H21C,H21D), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
  C10(H10A,H10B), C7A(H7AA,H7AB), C8A(H8AA,H8AB)
6.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C26(H26), C28(H28), C32(H32), C34(H34), C36(H36), C40(H40),
 C42(H42), C44(H44), C48(H48), C50(H50), C52(H52), C32A(H32A), C34A(H34A),
 C36A(H36A)
6.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C56A(H56C,H56D,
 H56E), C22A(H22D,H22E,H22F), C9A(H9AA,H9AB,H9AC), C10A(H10C,H10D,H10E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.52376(11) 0.70884(4) 0.41820(3) 0.0611(3) Uani 1 1 d D U . . .
Sn2 Sn -0.11609(11) 0.27305(4) 0.45752(3) 0.0584(3) Uani 1 1 d D . . . .
S1 S 0.4338(3) 0.67099(14) 0.48845(9) 0.0479(8) Uani 1 1 d . . . . .
S2 S 0.5966(4) 0.61032(15) 0.40676(9) 0.0536(9) Uani 1 1 d . . . . .
S3 S 0.4468(3) 0.50584(14) 0.42643(9) 0.0431(8) Uani 1 1 d . . . . .
S4 S 0.3096(3) 0.55646(13) 0.49683(9) 0.0401(7) Uani 1 1 d . . . . .
S5 S 0.1430(3) 0.43923(13) 0.50748(9) 0.0425(8) Uani 1 1 d . . . . .
S6 S 0.2817(3) 0.38760(13) 0.43753(9) 0.0424(8) Uani 1 1 d . . . . .
S7 S 0.1190(4) 0.27983(14) 0.43440(10) 0.0535(9) Uani 1 1 d . . . . .
S8 S -0.0405(4) 0.33946(14) 0.51827(10) 0.0516(9) Uani 1 1 d . . . . .
C1 C 0.4819(10) 0.5772(5) 0.4373(3) 0.036(3) Uani 1 1 d . . . . .
C2 C 0.4172(12) 0.6011(5) 0.4710(3) 0.044(3) Uani 1 1 d . . . . .
C3 C 0.3353(11) 0.4958(5) 0.4666(3) 0.038(3) Uani 1 1 d . . . . .
C4 C 0.2647(12) 0.4468(5) 0.4708(3) 0.041(3) Uani 1 1 d . . . . .
C5 C 0.0902(12) 0.3704(5) 0.4914(4) 0.047(3) Uani 1 1 d . . . . .
C6 C 0.1526(12) 0.3463(5) 0.4583(3) 0.042(3) Uani 1 1 d . . . . .
C11 C 0.3347(18) 0.7323(7) 0.3776(5) 0.087(5) Uani 1 1 d . U . . .
H11A H 0.358716 0.758146 0.353918 0.105 Uiso 1 1 calc R . . . .
H11B H 0.292079 0.697675 0.362785 0.105 Uiso 1 1 calc R . . . .
C12 C 0.230(2) 0.7601(9) 0.4004(6) 0.116(6) Uani 1 1 d . U . . .
H12A H 0.272905 0.794487 0.415285 0.139 Uiso 1 1 calc R . . . .
H12B H 0.206021 0.734104 0.423994 0.139 Uiso 1 1 calc R . . . .
C13 C 0.090(2) 0.7781(9) 0.3717(8) 0.133(7) Uani 1 1 d . U . . .
H13A H 0.058220 0.746314 0.351215 0.159 Uiso 1 1 calc R . . . .
H13B H 0.017577 0.783213 0.391749 0.159 Uiso 1 1 calc R . . . .
C14 C 0.094(3) 0.8263(11) 0.3468(8) 0.179(11) Uani 1 1 d . U . . .
H14A H 0.108038 0.816157 0.316422 0.268 Uiso 1 1 calc GR . . . .
H14B H 0.171325 0.850609 0.360205 0.268 Uiso 1 1 calc GR . . . .
H14C H 0.004355 0.846881 0.346075 0.268 Uiso 1 1 calc GR . . . .
C15 C -0.2634(14) 0.3123(6) 0.4087(4) 0.066(4) Uani 1 1 d . . . . .
H15A H -0.277054 0.287718 0.381908 0.079 Uiso 1 1 calc R . . . .
H15B H -0.354937 0.314955 0.420230 0.079 Uiso 1 1 calc R . . . .
C16 C -0.2217(14) 0.3704(6) 0.3953(4) 0.060(4) Uani 1 1 d . . . . .
H16A H -0.134891 0.367447 0.381084 0.072 Uiso 1 1 calc R . . . .
H16B H -0.199729 0.394193 0.422350 0.072 Uiso 1 1 calc R . . . .
C17 C -0.3354(15) 0.3998(7) 0.3632(4) 0.069(4) Uani 1 1 d . . . . .
H17A H -0.357118 0.376184 0.336077 0.083 Uiso 1 1 calc R . . . .
H17B H -0.422303 0.402750 0.377354 0.083 Uiso 1 1 calc R . . . .
C18 C -0.2931(16) 0.4585(7) 0.3499(5) 0.087(5) Uani 1 1 d . . . . .
H18A H -0.372331 0.476386 0.331036 0.130 Uiso 1 1 calc GR . . . .
H18B H -0.212420 0.455599 0.333355 0.130 Uiso 1 1 calc GR . . . .
H18C H -0.267057 0.481613 0.376694 0.130 Uiso 1 1 calc GR . . . .
C19 C -0.172(2) 0.1905(6) 0.4788(6) 0.050(5) Uiso 0.671(18) 1 d D U P A 1
H19A H -0.089465 0.173448 0.497323 0.060 Uiso 0.671(18) 1 calc R . P A 1
H19B H -0.248295 0.194366 0.497508 0.060 Uiso 0.671(18) 1 calc R . P A 1
C20 C -0.219(2) 0.1524(8) 0.4415(6) 0.059(6) Uiso 0.671(18) 1 d D U P A 1
H20A H -0.315422 0.163956 0.428727 0.071 Uiso 0.671(18) 1 calc R . P A 1
H20B H -0.225657 0.113595 0.453746 0.071 Uiso 0.671(18) 1 calc R . P A 1
C21 C -0.133(2) 0.1487(10) 0.4042(6) 0.067(7) Uiso 0.671(18) 1 d D U P A 1
H21A H -0.131462 0.186411 0.389736 0.080 Uiso 0.671(18) 1 calc R . P A 1
H21B H -0.178148 0.121432 0.381657 0.080 Uiso 0.671(18) 1 calc R . P A 1
C22 C 0.020(2) 0.1293(9) 0.4203(7) 0.070(7) Uiso 0.671(18) 1 d D U P A 1
H22A H 0.069773 0.123212 0.394455 0.105 Uiso 0.671(18) 1 calc GR . P A 1
H22B H 0.018779 0.093654 0.437060 0.105 Uiso 0.671(18) 1 calc GR . P A 1
H22C H 0.069074 0.158640 0.439535 0.105 Uiso 0.671(18) 1 calc GR . P A 1
O1 O 0.610(3) 0.7255(14) 0.3513(8) 0.070(8) Uani 0.5 1 d D U P B 1
C55 C 0.544(3) 0.7089(14) 0.3078(9) 0.084(7) Uani 0.5 1 d D U P B 1
H55A H 0.501658 0.741749 0.290412 0.100 Uiso 0.5 1 calc R . P B 1
H55B H 0.471621 0.679209 0.309308 0.100 Uiso 0.5 1 calc R . P B 1
C56 C 0.677(3) 0.6849(16) 0.2881(12) 0.105(9) Uani 0.5 1 d D U P B 1
H56A H 0.702129 0.646782 0.300695 0.126 Uiso 0.5 1 calc R . P B 1
H56B H 0.655994 0.681497 0.255314 0.126 Uiso 0.5 1 calc R . P B 1
C57 C 0.791(4) 0.7245(16) 0.3003(12) 0.089(8) Uani 0.5 1 d D U P B 1
H57A H 0.782810 0.758911 0.281285 0.107 Uiso 0.5 1 calc R . P B 1
H57B H 0.884576 0.706707 0.300253 0.107 Uiso 0.5 1 calc R . P B 1
C58 C 0.756(3) 0.7368(15) 0.3490(11) 0.082(7) Uani 0.5 1 d D U P B 1
H58A H 0.815930 0.712353 0.370635 0.098 Uiso 0.5 1 calc R . P B 1
H58B H 0.778050 0.776994 0.356908 0.098 Uiso 0.5 1 calc R . P B 1
N1 N 0.658(3) 0.7116(15) 0.3487(8) 0.053(9) Uani 0.5 1 d D U P B 2
C55A C 0.699(3) 0.7193(11) 0.3167(6) 0.051(6) Uani 0.5 1 d D U P B 2
C56A C 0.739(5) 0.7301(14) 0.2730(9) 0.093(12) Uani 0.5 1 d D U P B 2
H56C H 0.653944 0.732546 0.251009 0.140 Uiso 0.5 1 calc GR . P B 2
H56D H 0.798769 0.699086 0.264991 0.140 Uiso 0.5 1 calc GR . P B 2
H56E H 0.790752 0.766109 0.273588 0.140 Uiso 0.5 1 calc GR . P B 2
B1 B 0.8512(11) 0.5343(4) 0.2061(3) 0.033(3) Uani 1 1 d D U . . .
F1 F 0.3593(16) 0.3607(5) 0.2113(4) 0.165(6) Uani 1 1 d D . . . .
F2 F 0.566(2) 0.3374(5) 0.2398(6) 0.269(13) Uani 1 1 d D . . . .
F3 F 0.5197(11) 0.3547(4) 0.1725(5) 0.120(4) Uani 1 1 d D . . . .
F7 F 0.659(3) 0.4833(11) 0.0436(9) 0.152(9) Uiso 0.5 1 d D U P C 1
F8 F 0.757(2) 0.4010(8) 0.0460(7) 0.117(8) Uiso 0.5 1 d D U P C 1
F9 F 0.832(3) 0.4666(9) 0.0083(7) 0.136(8) Uiso 0.5 1 d D U P C 1
F10 F 1.3243(19) 0.4400(7) 0.1306(5) 0.084(5) Uiso 0.5 1 d D U P C 1
F11 F 1.306(2) 0.5028(7) 0.0793(5) 0.096(5) Uiso 0.5 1 d D U P C 1
F12 F 1.3464(17) 0.5276(6) 0.1468(5) 0.074(5) Uiso 0.5 1 d D U P C 1
F16 F 1.1254(9) 0.7708(4) 0.1886(4) 0.121(4) Uani 1 1 d D . . . .
F17 F 1.2260(8) 0.6972(4) 0.2060(4) 0.105(3) Uani 1 1 d D . . . .
F18 F 1.1309(12) 0.7387(6) 0.2536(3) 0.160(6) Uani 1 1 d D . . . .
F19 F 1.1302(9) 0.3568(3) 0.2698(2) 0.071(2) Uani 1 1 d . . . . .
F20 F 1.2888(8) 0.3921(3) 0.3180(3) 0.070(2) Uani 1 1 d . . . . .
F21 F 1.1002(8) 0.3599(3) 0.3385(2) 0.0589(19) Uani 1 1 d . . . . .
F22 F 1.1641(9) 0.5996(4) 0.3788(3) 0.082(3) Uani 1 1 d . . . . .
F23 F 1.0295(10) 0.5464(3) 0.4081(2) 0.079(2) Uani 1 1 d . . . . .
F24 F 0.9446(9) 0.6136(3) 0.3673(2) 0.077(2) Uani 1 1 d . . . . .
C23 C 0.6965(11) 0.5109(4) 0.2152(3) 0.042(3) Uani 1 1 d D . . . .
C24 C 0.6551(14) 0.4547(5) 0.2072(4) 0.064(4) Uani 1 1 d D . . . .
H24 H 0.712280 0.430362 0.192190 0.076 Uiso 1 1 calc R . . . .
C25 C 0.5329(16) 0.4334(6) 0.2204(5) 0.083(5) Uani 1 1 d D . . . .
C26 C 0.4457(15) 0.4684(6) 0.2411(5) 0.088(6) Uani 1 1 d D . . . .
H26 H 0.359848 0.453875 0.248914 0.106 Uiso 1 1 calc R . . . .
C27 C 0.4831(13) 0.5245(6) 0.2506(5) 0.070(4) Uani 1 1 d D . . . .
C28 C 0.6079(11) 0.5439(5) 0.2373(4) 0.047(3) Uani 1 1 d D . . . .
H28 H 0.634243 0.582253 0.243742 0.056 Uiso 1 1 calc R . . . .
C30 C 0.4936(18) 0.3735(6) 0.2123(6) 0.137(9) Uani 1 1 d D . . . .
C31 C 0.9263(18) 0.5100(9) 0.1632(5) 0.023(6) Uiso 0.5 1 d D U P C 1
C32 C 0.837(2) 0.4946(10) 0.1249(5) 0.038(6) Uiso 0.5 1 d D U P C 1
H32 H 0.738529 0.493139 0.126495 0.045 Uiso 0.5 1 calc R . P C 1
C33 C 0.882(2) 0.4813(11) 0.0844(6) 0.051(6) Uiso 0.5 1 d D U P C 1
C34 C 1.026(2) 0.4768(9) 0.0829(6) 0.042(6) Uiso 0.5 1 d D U P C 1
H34 H 1.060224 0.463674 0.056769 0.050 Uiso 0.5 1 calc R . P C 1
C35 C 1.116(2) 0.4920(9) 0.1204(5) 0.037(5) Uiso 0.5 1 d D U P C 1
C36 C 1.0696(19) 0.5084(9) 0.1599(6) 0.028(5) Uiso 0.5 1 d D U P C 1
H36 H 1.136115 0.518657 0.184807 0.034 Uiso 0.5 1 calc R . P C 1
C37 C 0.785(2) 0.4569(9) 0.0472(7) 0.088(9) Uiso 0.5 1 d D U P C 1
C38 C 1.269(2) 0.4911(7) 0.1198(6) 0.068(8) Uiso 0.5 1 d D U P C 1
C39 C 0.8504(10) 0.6030(4) 0.1965(3) 0.037(3) Uani 1 1 d D . . . .
C40 C 0.7335(11) 0.6321(4) 0.1749(3) 0.036(3) Uani 1 1 d D . . . .
H40 H 0.647961 0.612066 0.166461 0.043 Uiso 1 1 calc R . . . .
C41 C 0.7397(10) 0.6896(4) 0.1656(3) 0.036(3) Uani 1 1 d D . . . .
C42 C 0.8625(11) 0.7203(5) 0.1771(3) 0.040(3) Uani 1 1 d D . . . .
H42 H 0.865811 0.759766 0.170669 0.048 Uiso 1 1 calc R . . . .
C43 C 0.9795(10) 0.6927(4) 0.1980(3) 0.032(3) Uani 1 1 d D . . . .
C44 C 0.9727(11) 0.6353(4) 0.2075(3) 0.033(3) Uani 1 1 d D . . . .
H44 H 1.054703 0.617085 0.222103 0.040 Uiso 1 1 calc R . . . .
C45 C 0.6123(10) 0.7193(4) 0.1451(3) 0.047(3) Uiso 1 1 d D U . . .
C46 C 1.1102(11) 0.7243(4) 0.2117(3) 0.047(3) Uani 1 1 d D . . . .
C47 C 0.9503(11) 0.5172(4) 0.2525(3) 0.034(3) Uani 1 1 d D . . . .
C48 C 1.0120(11) 0.4636(4) 0.2583(3) 0.035(3) Uani 1 1 d D . . . .
H48 H 1.006350 0.438236 0.233740 0.042 Uiso 1 1 calc R . . . .
C49 C 1.0818(11) 0.4466(4) 0.2995(3) 0.035(3) Uani 1 1 d D . . . .
C50 C 1.0928(11) 0.4821(4) 0.3359(3) 0.039(3) Uani 1 1 d D . . . .
H50 H 1.141337 0.470308 0.363883 0.047 Uiso 1 1 calc R . . . .
C51 C 1.0314(10) 0.5354(4) 0.3308(3) 0.033(3) Uani 1 1 d D . . . .
C52 C 0.9606(10) 0.5521(4) 0.2899(3) 0.031(3) Uani 1 1 d D . . . .
H52 H 0.917610 0.588605 0.287362 0.037 Uiso 1 1 calc R . . . .
C53 C 1.1489(14) 0.3904(5) 0.3056(4) 0.048(3) Uani 1 1 d D . . . .
C54 C 1.0415(13) 0.5736(5) 0.3703(3) 0.040(3) Uani 1 1 d D . . . .
C19A C -0.099(5) 0.1883(9) 0.4857(10) 0.046(10) Uiso 0.329(18) 1 d D U P A 2
H19C H -0.046815 0.190707 0.516233 0.055 Uiso 0.329(18) 1 calc R . P A 2
H19D H -0.194387 0.174005 0.487987 0.055 Uiso 0.329(18) 1 calc R . P A 2
C20A C -0.027(4) 0.1471(15) 0.4602(11) 0.086(12) Uiso 0.329(18) 1 d D U P A 2
H20C H -0.036681 0.109331 0.473838 0.103 Uiso 0.329(18) 1 calc R . P A 2
H20D H 0.074811 0.156650 0.465066 0.103 Uiso 0.329(18) 1 calc R . P A 2
C21A C -0.068(4) 0.1405(18) 0.4113(10) 0.045(10) Uiso 0.329(18) 1 d D U P A 2
H21C H -0.014445 0.108774 0.400268 0.053 Uiso 0.329(18) 1 calc R . P A 2
H21D H -0.044963 0.175718 0.395904 0.053 Uiso 0.329(18) 1 calc R . P A 2
C22A C -0.229(4) 0.128(3) 0.4002(19) 0.12(2) Uiso 0.329(18) 1 d D U P A 2
H22D H -0.250669 0.116200 0.369049 0.181 Uiso 0.329(18) 1 calc GR . P A 2
H22E H -0.282047 0.162863 0.404873 0.181 Uiso 0.329(18) 1 calc GR . P A 2
H22F H -0.255244 0.098002 0.419734 0.181 Uiso 0.329(18) 1 calc GR . P A 2
F7A F 0.574(2) 0.4814(8) 0.0515(7) 0.111(7) Uiso 0.5 1 d D U P C 2
F8A F 0.675(3) 0.4071(10) 0.0376(11) 0.184(13) Uiso 0.5 1 d D U P C 2
F9A F 0.738(3) 0.4847(9) 0.0124(7) 0.132(8) Uiso 0.5 1 d D U P C 2
F10A F 1.246(3) 0.4106(9) 0.1255(8) 0.159(10) Uiso 0.5 1 d D U P C 2
F11A F 1.237(2) 0.4657(9) 0.0715(6) 0.116(7) Uiso 0.5 1 d D U P C 2
F12A F 1.310(3) 0.4948(10) 0.1359(8) 0.141(9) Uiso 0.5 1 d D U P C 2
C31A C 0.879(2) 0.5040(10) 0.1597(5) 0.032(6) Uiso 0.5 1 d D U P C 2
C32A C 0.770(2) 0.4950(10) 0.1249(6) 0.041(6) Uiso 0.5 1 d D U P C 2
H32A H 0.674742 0.502971 0.127538 0.049 Uiso 0.5 1 calc R . P C 2
C33A C 0.812(2) 0.4736(11) 0.0861(7) 0.055(7) Uiso 0.5 1 d D U P C 2
C34A C 0.949(2) 0.4624(10) 0.0806(7) 0.047(6) Uiso 0.5 1 d D U P C 2
H34A H 0.970313 0.447792 0.053059 0.057 Uiso 0.5 1 calc R . P C 2
C35A C 1.056(2) 0.4723(11) 0.1149(6) 0.059(7) Uiso 0.5 1 d D U P C 2
C36A C 1.016(2) 0.4925(9) 0.1546(7) 0.034(6) Uiso 0.5 1 d D U P C 2
H36A H 1.087560 0.498561 0.179241 0.041 Uiso 0.5 1 calc R . P C 2
C37A C 0.701(2) 0.4603(10) 0.0490(8) 0.092(10) Uiso 0.5 1 d D U P C 2
C38A C 1.208(2) 0.4633(9) 0.1134(7) 0.079(8) Uiso 0.5 1 d D U P C 2
F13 F 0.4996(11) 0.7078(5) 0.1626(4) 0.068(4) Uiso 0.700(15) 1 d D U P D 1
F14 F 0.5836(10) 0.7050(4) 0.1011(3) 0.061(4) Uiso 0.700(15) 1 d D U P D 1
F15 F 0.6281(10) 0.7758(4) 0.1410(3) 0.060(4) Uiso 0.700(15) 1 d D U P D 1
F13A F 0.562(3) 0.7538(10) 0.1756(8) 0.099(12) Uiso 0.300(15) 1 d D U P D 2
F15A F 0.601(3) 0.7529(10) 0.1104(6) 0.091(10) Uiso 0.300(15) 1 d D U P D 2
F14A F 0.4940(19) 0.6871(9) 0.1365(8) 0.065(8) Uiso 0.300(15) 1 d D U P D 2
F4A F 0.2483(17) 0.5411(10) 0.2509(6) 0.058(7) Uiso 0.370(17) 1 d D U P E 1
F5A F 0.404(3) 0.5620(14) 0.3111(8) 0.113(11) Uiso 0.370(17) 1 d D U P E 1
F6A F 0.387(2) 0.6108(8) 0.2498(8) 0.082(9) Uiso 0.370(17) 1 d D U P E 1
C29A C 0.3766(19) 0.5592(9) 0.2670(8) 0.098(16) Uiso 0.370(17) 1 d D U P E 1
C29 C 0.4024(16) 0.5615(6) 0.2783(5) 0.063(7) Uiso 0.630(17) 1 d D U P E 2
F4 F 0.2713(14) 0.5750(7) 0.2576(5) 0.084(5) Uiso 0.630(17) 1 d D U P E 2
F5 F 0.3775(15) 0.5381(7) 0.3168(4) 0.079(5) Uiso 0.630(17) 1 d D U P E 2
F6 F 0.4520(13) 0.6139(5) 0.2883(4) 0.073(5) Uiso 0.630(17) 1 d D U P E 2
C7 C 0.708(2) 0.7543(10) 0.4481(9) 0.053(8) Uiso 0.5 1 d D U P B 1
H7A H 0.722403 0.745892 0.480452 0.064 Uiso 0.5 1 calc R . P B 1
H7B H 0.790449 0.739334 0.435519 0.064 Uiso 0.5 1 calc R . P B 1
C8 C 0.704(3) 0.8163(11) 0.4424(12) 0.100(10) Uiso 0.5 1 d D U P B 1
H8A H 0.721743 0.824750 0.411585 0.120 Uiso 0.5 1 calc R . P B 1
H8B H 0.783644 0.832620 0.462801 0.120 Uiso 0.5 1 calc R . P B 1
C9 C 0.594(4) 0.8068(14) 0.4844(12) 0.097(10) Uiso 0.5 1 d D U P B 2
H9A H 0.496262 0.819071 0.474083 0.117 Uiso 0.5 1 calc R . P B 2
H9B H 0.593284 0.780877 0.510139 0.117 Uiso 0.5 1 calc R . P B 2
C10 C 0.688(5) 0.8590(17) 0.4981(15) 0.145(15) Uiso 0.5 1 d D U P B 2
H10A H 0.689256 0.885124 0.472532 0.174 Uiso 0.5 1 calc R . P B 2
H10B H 0.786006 0.846945 0.508793 0.174 Uiso 0.5 1 calc R . P B 2
C7A C 0.658(3) 0.7758(13) 0.4458(11) 0.075(10) Uiso 0.5 1 d D . P B 2
H7AA H 0.751465 0.760083 0.457473 0.090 Uiso 0.5 1 calc R . P B 2
H7AB H 0.670540 0.803632 0.422130 0.090 Uiso 0.5 1 calc R . P B 2
C8A C 0.569(3) 0.8477(14) 0.4503(10) 0.091(10) Uiso 0.5 1 d D . P B 1
H8AA H 0.571926 0.887584 0.440053 0.109 Uiso 0.5 1 calc R . P B 1
H8AB H 0.485528 0.828955 0.433463 0.109 Uiso 0.5 1 calc R . P B 1
C9A C 0.559(4) 0.8461(19) 0.5004(10) 0.120(14) Uiso 0.5 1 d D . P B 1
H9AA H 0.490914 0.816768 0.506367 0.180 Uiso 0.5 1 calc GR . P B 1
H9AB H 0.526767 0.883249 0.509883 0.180 Uiso 0.5 1 calc GR . P B 1
H9AC H 0.651251 0.837364 0.516959 0.180 Uiso 0.5 1 calc GR . P B 1
C10A C 0.622(6) 0.888(2) 0.5359(17) 0.19(2) Uiso 0.5 1 d D . P B 2
H10C H 0.520237 0.892783 0.526720 0.291 Uiso 0.5 1 calc GR . P B 2
H10D H 0.665096 0.925694 0.541964 0.291 Uiso 0.5 1 calc GR . P B 2
H10E H 0.637950 0.864801 0.562830 0.291 Uiso 0.5 1 calc GR . P B 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 S1 2.563(3) . ?
Sn1 S2 2.457(4) . ?
Sn1 C11 2.118(17) . ?
Sn1 O1 2.33(2) . ?
Sn1 N1 2.615(16) . ?
Sn1 C7 2.152(18) . ?
Sn1 C7A 2.128(19) . ?
Sn2 S7 2.454(4) . ?
Sn2 S8 2.446(3) . ?
Sn2 C15 2.110(14) . ?
Sn2 C19 2.135(15) . ?
Sn2 C19A 2.163(19) . ?
S1 C2 1.727(12) . ?
S2 C1 1.718(11) . ?
S3 C1 1.732(12) . ?
S3 C3 1.742(11) . ?
S4 C2 1.731(12) . ?
S4 C3 1.731(11) . ?
S5 C4 1.728(11) . ?
S5 C5 1.745(13) . ?
S6 C4 1.738(11) . ?
S6 C6 1.755(12) . ?
S7 C6 1.733(12) . ?
S8 C5 1.743(12) . ?
C1 C2 1.384(14) . ?
C3 C4 1.351(16) . ?
C5 C6 1.361(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.45(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.55(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.36(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.496(18) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.522(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.51(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.46(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.487(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.553(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O1 C55 1.44(3) . ?
O1 C58 1.44(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.58(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.445(19) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.58(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
N1 C55A 1.108(17) . ?
C55A C56A 1.451(18) . ?
C56A H56C 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
B1 C23 1.640(11) . ?
B1 C31 1.669(13) . ?
B1 C39 1.641(11) . ?
B1 C47 1.635(11) . ?
B1 C31A 1.628(13) . ?
F1 C30 1.317(13) . ?
F2 C30 1.318(13) . ?
F3 C30 1.340(13) . ?
F7 C37 1.351(17) . ?
F8 C37 1.341(16) . ?
F9 C37 1.342(13) . ?
F10 C38 1.336(13) . ?
F11 C38 1.351(15) . ?
F12 C38 1.339(16) . ?
F16 C46 1.315(10) . ?
F17 C46 1.311(10) . ?
F18 C46 1.302(10) . ?
F19 C53 1.334(13) . ?
F20 C53 1.342(14) . ?
F21 C53 1.360(13) . ?
F22 C54 1.317(13) . ?
F23 C54 1.330(12) . ?
F24 C54 1.314(12) . ?
C23 C24 1.392(11) . ?
C23 C28 1.386(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(12) . ?
C25 C26 1.384(12) . ?
C25 C30 1.469(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(12) . ?
C27 C28 1.390(11) . ?
C27 C29A 1.448(16) . ?
C27 C29 1.496(14) . ?
C28 H28 0.9500 . ?
C31 C32 1.392(14) . ?
C31 C36 1.391(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(14) . ?
C33 C34 1.383(14) . ?
C33 C37 1.477(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(14) . ?
C35 C36 1.389(13) . ?
C35 C38 1.460(15) . ?
C36 H36 0.9500 . ?
C39 C40 1.395(10) . ?
C39 C44 1.398(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(10) . ?
C41 C42 1.382(11) . ?
C41 C45 1.467(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.371(10) . ?
C43 C44 1.382(10) . ?
C43 C46 1.466(11) . ?
C44 H44 0.9500 . ?
C45 F13 1.295(11) . ?
C45 F14 1.365(10) . ?
C45 F15 1.346(10) . ?
C45 F13A 1.366(14) . ?
C45 F15A 1.308(12) . ?
C45 F14A 1.357(13) . ?
C47 C48 1.393(10) . ?
C47 C52 1.392(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(10) . ?
C49 C50 1.376(10) . ?
C49 C53 1.471(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(10) . ?
C51 C52 1.384(10) . ?
C51 C54 1.488(11) . ?
C52 H52 0.9500 . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.47(3) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21A 1.49(2) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.556(16) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
F7A C37A 1.322(12) . ?
F8A C37A 1.311(15) . ?
F9A C37A 1.337(15) . ?
F10A C38A 1.329(14) . ?
F11A C38A 1.340(14) . ?
F12A C38A 1.334(12) . ?
C31A C32A 1.388(14) . ?
C31A C36A 1.378(14) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.386(14) . ?
C33A C34A 1.375(14) . ?
C33A C37A 1.471(16) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.374(14) . ?
C35A C36A 1.394(14) . ?
C35A C38A 1.476(16) . ?
C36A H36A 0.9500 . ?
F4A C29A 1.328(12) . ?
F5A C29A 1.327(14) . ?
F6A C29A 1.328(14) . ?
C29 F4 1.363(13) . ?
C29 F5 1.340(13) . ?
C29 F6 1.340(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.467(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C8A 1.54(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.543(18) . ?
C9 C7A 1.57(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C10A 1.54(2) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.534(19) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10C 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 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
S1 Sn1 N1 159.4(8) . . ?
S2 Sn1 S1 85.67(10) . . ?
S2 Sn1 N1 74.3(8) . . ?
C11 Sn1 S1 102.4(4) . . ?
C11 Sn1 S2 113.6(5) . . ?
C11 Sn1 O1 80.2(7) . . ?
C11 Sn1 N1 90.1(8) . . ?
C11 Sn1 C7 134.5(8) . . ?
C11 Sn1 C7A 117.2(11) . . ?
O1 Sn1 S1 169.4(8) . . ?
O1 Sn1 S2 83.9(8) . . ?
C7 Sn1 S1 99.9(7) . . ?
C7 Sn1 S2 107.2(7) . . ?
C7 Sn1 O1 85.0(10) . . ?
C7A Sn1 S1 100.6(9) . . ?
C7A Sn1 S2 125.8(10) . . ?
C7A Sn1 N1 87.7(11) . . ?
S8 Sn2 S7 89.14(11) . . ?
C15 Sn2 S7 108.8(4) . . ?
C15 Sn2 S8 110.4(4) . . ?
C15 Sn2 C19 115.9(7) . . ?
C15 Sn2 C19A 133.4(12) . . ?
C19 Sn2 S7 115.0(6) . . ?
C19 Sn2 S8 114.4(5) . . ?
C19A Sn2 S7 98.5(10) . . ?
C19A Sn2 S8 107.0(9) . . ?
C2 S1 Sn1 96.0(4) . . ?
C1 S2 Sn1 97.8(4) . . ?
C1 S3 C3 96.9(5) . . ?
C2 S4 C3 97.1(6) . . ?
C4 S5 C5 96.4(6) . . ?
C4 S6 C6 96.2(5) . . ?
C6 S7 Sn2 93.7(4) . . ?
C5 S8 Sn2 94.1(4) . . ?
S2 C1 S3 117.3(6) . . ?
C2 C1 S2 126.7(9) . . ?
C2 C1 S3 116.0(9) . . ?
S1 C2 S4 118.3(6) . . ?
C1 C2 S1 125.4(9) . . ?
C1 C2 S4 116.3(9) . . ?
S4 C3 S3 113.8(7) . . ?
C4 C3 S3 123.0(8) . . ?
C4 C3 S4 123.0(8) . . ?
S5 C4 S6 114.6(7) . . ?
C3 C4 S5 122.6(8) . . ?
C3 C4 S6 122.7(8) . . ?
S8 C5 S5 117.1(6) . . ?
C6 C5 S5 116.8(9) . . ?
C6 C5 S8 126.1(10) . . ?
S7 C6 S6 116.7(6) . . ?
C5 C6 S6 115.9(9) . . ?
C5 C6 S7 127.4(10) . . ?
Sn1 C11 H11A 108.3 . . ?
Sn1 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C12 C11 Sn1 115.8(11) . . ?
C12 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C11 C12 H12A 108.0 . . ?
C11 C12 H12B 108.0 . . ?
C11 C12 C13 117.2(17) . . ?
H12A C12 H12B 107.2 . . ?
C13 C12 H12A 108.0 . . ?
C13 C12 H12B 108.0 . . ?
C12 C13 H13A 108.1 . . ?
C12 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C14 C13 C12 117(2) . . ?
C14 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Sn2 C15 H15A 108.7 . . ?
Sn2 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 Sn2 114.3(9) . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C15 C16 C17 113.2(12) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 C16 113.0(13) . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Sn2 C19 H19A 109.0 . . ?
Sn2 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 Sn2 112.8(11) . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C19 C20 H20A 107.7 . . ?
C19 C20 H20B 107.7 . . ?
C19 C20 C21 118.6(16) . . ?
H20A C20 H20B 107.1 . . ?
C21 C20 H20A 107.7 . . ?
C21 C20 H20B 107.7 . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C20 C21 C22 112.1(16) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
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 . . ?
C55 O1 Sn1 126.0(19) . . ?
C58 O1 Sn1 122.7(18) . . ?
C58 O1 C55 108(2) . . ?
O1 C55 H55A 111.9 . . ?
O1 C55 H55B 111.9 . . ?
O1 C55 C56 100(2) . . ?
H55A C55 H55B 109.6 . . ?
C56 C55 H55A 111.9 . . ?
C56 C55 H55B 111.9 . . ?
C55 C56 H56A 110.3 . . ?
C55 C56 H56B 110.3 . . ?
H56A C56 H56B 108.5 . . ?
C57 C56 C55 107(3) . . ?
C57 C56 H56A 110.3 . . ?
C57 C56 H56B 110.3 . . ?
C56 C57 H57A 112.5 . . ?
C56 C57 H57B 112.5 . . ?
C56 C57 C58 96(3) . . ?
H57A C57 H57B 110.0 . . ?
C58 C57 H57A 112.5 . . ?
C58 C57 H57B 112.5 . . ?
O1 C58 C57 110(2) . . ?
O1 C58 H58A 109.7 . . ?
O1 C58 H58B 109.7 . . ?
C57 C58 H58A 109.7 . . ?
C57 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
C55A N1 Sn1 168(3) . . ?
N1 C55A C56A 175(4) . . ?
C55A C56A H56C 109.5 . . ?
C55A C56A H56D 109.5 . . ?
C55A C56A H56E 109.5 . . ?
H56C C56A H56D 109.5 . . ?
H56C C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C23 B1 C31 120.9(10) . . ?
C23 B1 C39 112.1(8) . . ?
C39 B1 C31 101.0(10) . . ?
C47 B1 C23 101.7(7) . . ?
C47 B1 C31 108.9(9) . . ?
C47 B1 C39 112.5(7) . . ?
C31A B1 C23 104.8(10) . . ?
C31A B1 C39 106.0(11) . . ?
C31A B1 C47 119.5(10) . . ?
C24 C23 B1 122.0(10) . . ?
C28 C23 B1 121.5(9) . . ?
C28 C23 C24 115.9(10) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.7(12) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 120.2(12) . . ?
C24 C25 C30 120.5(14) . . ?
C26 C25 C30 119.2(14) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(13) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 117.4(12) . . ?
C26 C27 C29A 115.7(14) . . ?
C26 C27 C29 122.0(12) . . ?
C28 C27 C29A 126.1(13) . . ?
C28 C27 C29 120.2(12) . . ?
C23 C28 C27 124.4(11) . . ?
C23 C28 H28 117.8 . . ?
C27 C28 H28 117.8 . . ?
F1 C30 F2 107.3(17) . . ?
F1 C30 F3 101.9(13) . . ?
F1 C30 C25 116.7(14) . . ?
F2 C30 F3 102.1(17) . . ?
F2 C30 C25 114.1(14) . . ?
F3 C30 C25 112.9(14) . . ?
C32 C31 B1 117.1(14) . . ?
C36 C31 B1 127.0(13) . . ?
C36 C31 C32 115.6(16) . . ?
C31 C32 H32 118.0 . . ?
C31 C32 C33 124.1(19) . . ?
C33 C32 H32 118.0 . . ?
C32 C33 C37 121.2(18) . . ?
C34 C33 C32 119(2) . . ?
C34 C33 C37 118.0(17) . . ?
C33 C34 H34 121.1 . . ?
C35 C34 C33 117.9(19) . . ?
C35 C34 H34 121.1 . . ?
C34 C35 C36 122.6(19) . . ?
C34 C35 C38 120.3(15) . . ?
C36 C35 C38 117.1(16) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.7(17) . . ?
C35 C36 H36 119.7 . . ?
F7 C37 C33 110(2) . . ?
F8 C37 F7 105.8(16) . . ?
F8 C37 F9 103.6(15) . . ?
F8 C37 C33 120(2) . . ?
F9 C37 F7 105.0(16) . . ?
F9 C37 C33 111(2) . . ?
F10 C38 F11 105.0(14) . . ?
F10 C38 F12 104.9(14) . . ?
F10 C38 C35 112.1(17) . . ?
F11 C38 C35 113.3(17) . . ?
F12 C38 F11 103.2(14) . . ?
F12 C38 C35 117.1(16) . . ?
C40 C39 B1 123.4(9) . . ?
C40 C39 C44 115.9(9) . . ?
C44 C39 B1 120.6(8) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.4(10) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 C45 119.6(9) . . ?
C42 C41 C40 121.1(9) . . ?
C42 C41 C45 119.3(9) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 C41 118.9(9) . . ?
C43 C42 H42 120.6 . . ?
C42 C43 C44 119.9(9) . . ?
C42 C43 C46 120.2(9) . . ?
C44 C43 C46 119.9(9) . . ?
C39 C44 H44 118.6 . . ?
C43 C44 C39 122.9(9) . . ?
C43 C44 H44 118.6 . . ?
F13 C45 C41 114.8(9) . . ?
F13 C45 F14 106.3(9) . . ?
F13 C45 F15 110.8(10) . . ?
F14 C45 C41 110.0(9) . . ?
F15 C45 C41 114.2(9) . . ?
F15 C45 F14 99.3(8) . . ?
F13A C45 C41 110.1(15) . . ?
F15A C45 C41 126.9(15) . . ?
F15A C45 F13A 100.7(14) . . ?
F15A C45 F14A 102.0(14) . . ?
F14A C45 C41 116.2(13) . . ?
F14A C45 F13A 95.6(13) . . ?
F16 C46 C43 115.0(9) . . ?
F17 C46 F16 100.1(9) . . ?
F17 C46 C43 115.0(9) . . ?
F18 C46 F16 106.8(11) . . ?
F18 C46 F17 103.7(11) . . ?
F18 C46 C43 114.7(9) . . ?
C48 C47 B1 121.1(8) . . ?
C52 C47 B1 121.6(8) . . ?
C52 C47 C48 116.7(8) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.1(9) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 C53 121.3(9) . . ?
C50 C49 C48 121.3(9) . . ?
C50 C49 C53 117.4(9) . . ?
C49 C50 H50 120.8 . . ?
C49 C50 C51 118.4(9) . . ?
C51 C50 H50 120.8 . . ?
C50 C51 C52 120.3(9) . . ?
C50 C51 C54 118.5(8) . . ?
C52 C51 C54 121.1(9) . . ?
C47 C52 H52 118.9 . . ?
C51 C52 C47 122.2(9) . . ?
C51 C52 H52 118.9 . . ?
F19 C53 F20 105.3(9) . . ?
F19 C53 F21 105.3(9) . . ?
F19 C53 C49 114.9(9) . . ?
F20 C53 F21 103.9(9) . . ?
F20 C53 C49 114.2(10) . . ?
F21 C53 C49 112.2(9) . . ?
F22 C54 F23 103.6(9) . . ?
F22 C54 C51 113.2(9) . . ?
F23 C54 C51 113.4(9) . . ?
F24 C54 F22 106.5(10) . . ?
F24 C54 F23 105.0(9) . . ?
F24 C54 C51 114.1(9) . . ?
Sn2 C19A H19C 108.6 . . ?
Sn2 C19A H19D 108.6 . . ?
H19C C19A H19D 107.6 . . ?
C20A C19A Sn2 114.7(19) . . ?
C20A C19A H19C 108.6 . . ?
C20A C19A H19D 108.6 . . ?
C19A C20A H20C 107.1 . . ?
C19A C20A H20D 107.1 . . ?
C19A C20A C21A 121(3) . . ?
H20C C20A H20D 106.8 . . ?
C21A C20A H20C 107.1 . . ?
C21A C20A H20D 107.1 . . ?
C20A C21A H21C 109.5 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A C22A 111(3) . . ?
H21C C21A H21D 108.1 . . ?
C22A C21A H21C 109.5 . . ?
C22A C21A H21D 109.5 . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C32A C31A B1 122.0(14) . . ?
C36A C31A B1 117.0(14) . . ?
C36A C31A C32A 120.7(17) . . ?
C31A C32A H32A 122.3 . . ?
C33A C32A C31A 115.4(19) . . ?
C33A C32A H32A 122.3 . . ?
C32A C33A C37A 117.7(18) . . ?
C34A C33A C32A 124(2) . . ?
C34A C33A C37A 118.1(17) . . ?
C33A C34A H34A 119.9 . . ?
C35A C34A C33A 120(2) . . ?
C35A C34A H34A 119.9 . . ?
C34A C35A C36A 116(2) . . ?
C34A C35A C38A 126.0(18) . . ?
C36A C35A C38A 117.6(18) . . ?
C31A C36A C35A 123.0(19) . . ?
C31A C36A H36A 118.5 . . ?
C35A C36A H36A 118.5 . . ?
F7A C37A F9A 103.6(16) . . ?
F7A C37A C33A 117(2) . . ?
F8A C37A F7A 103.5(17) . . ?
F8A C37A F9A 104.6(17) . . ?
F8A C37A C33A 120(3) . . ?
F9A C37A C33A 107(2) . . ?
F10A C38A F11A 102.4(16) . . ?
F10A C38A F12A 102.8(16) . . ?
F10A C38A C35A 111(2) . . ?
F11A C38A C35A 111.1(19) . . ?
F12A C38A F11A 103.1(16) . . ?
F12A C38A C35A 124(2) . . ?
F4A C29A C27 110.7(17) . . ?
F4A C29A F6A 105.2(19) . . ?
F5A C29A C27 108.8(18) . . ?
F5A C29A F4A 115(2) . . ?
F5A C29A F6A 110(2) . . ?
F6A C29A C27 106.8(17) . . ?
F4 C29 C27 113.1(13) . . ?
F5 C29 C27 114.7(12) . . ?
F5 C29 F4 103.5(12) . . ?
F5 C29 F6 106.3(15) . . ?
F6 C29 C27 117.8(13) . . ?
F6 C29 F4 99.5(13) . . ?
Sn1 C7 H7A 108.3 . . ?
Sn1 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 Sn1 116(2) . . ?
C8 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C7 C8 H8A 107.9 . . ?
C7 C8 H8B 107.9 . . ?
C7 C8 C8A 118(3) . . ?
H8A C8 H8B 107.2 . . ?
C8A C8 H8A 107.9 . . ?
C8A C8 H8B 107.9 . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
C10 C9 C7A 107(3) . . ?
C7A C9 H9A 110.3 . . ?
C7A C9 H9B 110.3 . . ?
C9 C10 H10A 110.6 . . ?
C9 C10 H10B 110.6 . . ?
C9 C10 C10A 106(4) . . ?
H10A C10 H10B 108.8 . . ?
C10A C10 H10A 110.6 . . ?
C10A C10 H10B 110.6 . . ?
Sn1 C7A H7AA 109.4 . . ?
Sn1 C7A H7AB 109.4 . . ?
C9 C7A Sn1 111.1(19) . . ?
C9 C7A H7AA 109.4 . . ?
C9 C7A H7AB 109.4 . . ?
H7AA C7A H7AB 108.0 . . ?
C8 C8A H8AA 110.0 . . ?
C8 C8A H8AB 110.0 . . ?
H8AA C8A H8AB 108.4 . . ?
C9A C8A C8 108(3) . . ?
C9A C8A H8AA 110.0 . . ?
C9A C8A H8AB 110.0 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C10 C10A H10C 109.5 . . ?
C10 C10A H10D 109.5 . . ?
C10 C10A H10E 109.5 . . ?
H10C C10A H10D 109.5 . . ?
H10C C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?

_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_0783_jiaze_0m
_database_code_depnum_ccdc_archive 'CCDC 1950305'
loop_
_audit_author_name
_audit_author_address
'Alex Filatov'
;University of Chicago
United States of America
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2019-12-04 downloaded from the CCDC.
;
_audit_creation_date             2019-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H48 Ni2 P4 S8, 2(C32 H12 B F24)'
_chemical_formula_sum            'C122 H72 B2 F48 Ni2 P4 S8'
_chemical_formula_weight         2969.19
_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'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   40.752(3)
_cell_length_b                   18.9850(12)
_cell_length_c                   17.7197(11)
_cell_angle_alpha                90
_cell_angle_beta                 107.903(2)
_cell_angle_gamma                90
_cell_volume                     13045.5(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9602
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0872 before and 0.0564 after correction. 
The Ratio of minimum to maximum transmission is 0.8796.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5960
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            166738
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.797
_diffrn_reflns_theta_min         2.101
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            CMOS
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_type              'INCOATEC ImuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9783
_reflns_number_total             12520
_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 V.8.35A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    
;
OLEX2: a complete structure solution, refinement and analysis program 
Dolomanov et al., 2009

Mercury: visualization and analysis of crystal structures
Macrae, et al., 2006

O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann.
J. Appl. Cryst. (2009). 42, 339-341;

C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst. (2006). 39, 453-457.
;
_computing_publication_material  
;
 APEX3 v.2015.5-2 (Bruker AXS Inc., 2015)
 OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'XL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'XT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         12520
_refine_ls_number_restraints     381
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.074
_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)+(0.0408P)²+37.4038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0987
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F3-C44
 1.34 with sigma of 0.02
 F1-C44
 1.34 with sigma of 0.02
 F2A-C44
 1.34 with sigma of 0.02
 F21-C61
 1.34 with sigma of 0.02
 F11-C53
 1.34 with sigma of 0.02
 F10-C53
 1.34 with sigma of 0.005
 F1A-C44 \\sim F1-C44 \\sim F2-C44 \\sim F2A-C44 \\sim F3-C44 \\sim F3A-C44
 with sigma of 0.02
 F19A-C61 \\sim F19-C61 \\sim F20A-C61 \\sim F20-C61 \\sim F21A-C61 \\sim
F21-C61
 with sigma of 0.02
 F12A-C53 \\sim F12-C53 \\sim F10A-C53 \\sim F10-C53 \\sim F11A-C53 \\sim
F11-C53
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F2A \\sim F3A \\sim F1A \\sim C44: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
F19 \\sim F20 \\sim F21 \\sim F19A \\sim F20A \\sim F21A \\sim C61: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C53 \\sim F10 \\sim F11 \\sim F12 \\sim F10A \\sim F11A \\sim F12A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(F10) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.005
Uanis(F2A) = Uanis(F3)
Uanis(F10A) = Uanis(F11)
Uanis(F12) = Uanis(F11A)
Uanis(F12A) = Uanis(F10)
4. Rigid body (RIGU) restrains
 F1, F2, F3, F2A, F3A, F1A, C44
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F21A, F19, F20, F21, F19A, F20A, C61
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, F10, F11, F12, F10A, F11A, F12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=1-FVAR(2)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(2)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(3)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C27(H27),
  C28(H28), C29(H29), C32(H32), C34(H34), C36(H36), C39(H39), C41(H41),
 C43(H43), C47(H47), C49(H49), C51(H51), C55(H55), C57(H57), C59(H59)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Ni1 Ni 0.59326(2) 0.65896(2) 0.28563(2) 0.01637(8) Uani 1 1 d . . . . .
S1 S 0.54259(2) 0.61197(3) 0.26170(3) 0.01718(14) Uani 1 1 d . . . . .
S2 S 0.60129(2) 0.61729(4) 0.17808(4) 0.02283(15) Uani 1 1 d . . . . .
S3 S 0.55136(2) 0.54487(4) 0.03883(4) 0.02166(15) Uani 1 1 d . . . . .
S4 S 0.49880(2) 0.53534(3) 0.11573(3) 0.01492(13) Uani 1 1 d . . . . .
P1 P 0.59237(2) 0.69417(4) 0.40175(4) 0.01878(15) Uani 1 1 d . . . . .
P2 P 0.63935(2) 0.72303(4) 0.30559(4) 0.01909(15) Uani 1 1 d . . . . .
C1 C 0.51080(6) 0.51734(13) 0.03376(14) 0.0157(5) Uani 1 1 d . . . . .
C2 C 0.56182(6) 0.58012(13) 0.13286(14) 0.0175(5) Uani 1 1 d . . . . .
C3 C 0.53654(6) 0.57636(12) 0.16959(13) 0.0146(5) Uani 1 1 d . . . . .
C4 C 0.48797(7) 0.75276(16) 0.43211(17) 0.0307(7) Uani 1 1 d . . . . .
H4 H 0.466287 0.765337 0.437778 0.037 Uiso 1 1 calc R . . . .
C5 C 0.50938(7) 0.70727(15) 0.48540(17) 0.0277(6) Uani 1 1 d . . . . .
H5 H 0.502470 0.688694 0.527944 0.033 Uiso 1 1 calc R . . . .
C6 C 0.54098(7) 0.68843(14) 0.47734(16) 0.0235(6) Uani 1 1 d . . . . .
H6 H 0.555650 0.656872 0.514185 0.028 Uiso 1 1 calc R . . . .
C7 C 0.55121(6) 0.71573(14) 0.41526(15) 0.0204(6) Uani 1 1 d . . . . .
C8 C 0.52933(7) 0.76155(16) 0.36142(16) 0.0291(7) Uani 1 1 d . . . . .
H8 H 0.535983 0.780031 0.318481 0.035 Uiso 1 1 calc R . . . .
C9 C 0.49796(8) 0.78017(17) 0.37035(17) 0.0348(7) Uani 1 1 d . . . . .
H9 H 0.483221 0.811922 0.333921 0.042 Uiso 1 1 calc R . . . .
C10 C 0.61891(7) 0.77356(15) 0.42780(16) 0.0261(6) Uani 1 1 d . . . . .
H10A H 0.606622 0.814567 0.397461 0.031 Uiso 1 1 calc R . . . .
H10B H 0.624387 0.783787 0.485129 0.031 Uiso 1 1 calc R . . . .
C11 C 0.65191(7) 0.75851(15) 0.40667(16) 0.0267(6) Uani 1 1 d . . . . .
H11A H 0.666357 0.723974 0.444305 0.032 Uiso 1 1 calc R . . . .
H11B H 0.665367 0.802394 0.409612 0.032 Uiso 1 1 calc R . . . .
C12 C 0.61280(6) 0.62996(15) 0.47715(15) 0.0218(6) Uani 1 1 d . . . . .
C13 C 0.61543(9) 0.56073(17) 0.45541(18) 0.0372(8) Uani 1 1 d . . . . .
H13 H 0.606380 0.547260 0.401332 0.045 Uiso 1 1 calc R . . . .
C14 C 0.63117(10) 0.5111(2) 0.5119(2) 0.0508(9) Uani 1 1 d . . . . .
H14 H 0.632685 0.463482 0.496732 0.061 Uiso 1 1 calc R . . . .
C15 C 0.64469(8) 0.5305(2) 0.5905(2) 0.0444(9) Uani 1 1 d . . . . .
H15 H 0.655910 0.496526 0.629241 0.053 Uiso 1 1 calc R . . . .
C16 C 0.64187(8) 0.5990(2) 0.61256(18) 0.0424(8) Uani 1 1 d . . . . .
H16 H 0.650769 0.612049 0.666796 0.051 Uiso 1 1 calc R . . . .
C17 C 0.62632(8) 0.64870(18) 0.55688(17) 0.0349(7) Uani 1 1 d . . . . .
H17 H 0.624749 0.696085 0.572659 0.042 Uiso 1 1 calc R . . . .
C18 C 0.63121(7) 0.80048(13) 0.24282(15) 0.0210(6) Uani 1 1 d . . . . .
C19 C 0.59866(7) 0.81320(15) 0.19178(17) 0.0282(6) Uani 1 1 d . . . . .
H19 H 0.580686 0.780174 0.187757 0.034 Uiso 1 1 calc R . . . .
C20 C 0.59206(8) 0.87363(16) 0.1465(2) 0.0387(8) Uani 1 1 d . . . . .
H20 H 0.569445 0.882715 0.112373 0.046 Uiso 1 1 calc R . . . .
C21 C 0.61828(8) 0.92100(16) 0.1508(2) 0.0391(8) Uani 1 1 d . . . . .
H21 H 0.613771 0.962235 0.118909 0.047 Uiso 1 1 calc R . . . .
C22 C 0.65085(8) 0.90862(15) 0.2011(2) 0.0365(7) Uani 1 1 d . . . . .
H22 H 0.668835 0.941276 0.203780 0.044 Uiso 1 1 calc R . . . .
C23 C 0.65756(8) 0.84878(15) 0.24775(19) 0.0298(7) Uani 1 1 d . . . . .
H23 H 0.6805(8) 0.8399(16) 0.2822(18) 0.035(8) Uiso 1 1 d . . . . .
C24 C 0.67680(6) 0.67942(13) 0.29375(15) 0.0191(5) Uani 1 1 d . . . . .
C25 C 0.69512(7) 0.63298(14) 0.35233(15) 0.0232(6) Uani 1 1 d . . . . .
H25 H 0.688836 0.627013 0.399301 0.028 Uiso 1 1 calc R . . . .
C26 C 0.72246(7) 0.59563(15) 0.34196(17) 0.0261(6) Uani 1 1 d . . . . .
H26 H 0.7342(8) 0.5645(16) 0.3813(18) 0.032(8) Uiso 1 1 d . . . . .
C27 C 0.73162(7) 0.60333(15) 0.27375(17) 0.0269(6) Uani 1 1 d . . . . .
H27 H 0.750473 0.577378 0.267099 0.032 Uiso 1 1 calc R . . . .
C28 C 0.71332(7) 0.64891(15) 0.21505(17) 0.0281(6) Uani 1 1 d . . . . .
H28 H 0.719598 0.654194 0.167983 0.034 Uiso 1 1 calc R . . . .
C29 C 0.68591(7) 0.68685(14) 0.22457(15) 0.0236(6) Uani 1 1 d . . . . .
H29 H 0.673295 0.717945 0.183981 0.028 Uiso 1 1 calc R . . . .
B1 B 0.64765(8) 0.17535(15) 0.26305(18) 0.0203(6) Uani 1 1 d . . . . .
F1 F 0.7472(3) 0.3127(8) 0.1877(6) 0.080(4) Uani 0.49(2) 1 d D U P A 1
F2 F 0.7499(4) 0.2723(7) 0.0813(9) 0.080(4) Uani 0.49(2) 1 d D U P A 1
F3 F 0.7103(3) 0.3414(6) 0.0783(9) 0.064(2) Uani 0.49(2) 1 d D U P A 1
F1A F 0.7350(4) 0.3332(7) 0.1828(7) 0.078(4) Uani 0.51(2) 1 d D U P A 2
F2A F 0.7564(2) 0.2733(6) 0.1081(8) 0.064(2) Uani 0.51(2) 1 d D U P A 2
F3A F 0.7117(3) 0.3329(6) 0.0628(5) 0.056(2) Uani 0.51(2) 1 d D U P A 2
F4 F 0.68285(6) 0.06582(10) -0.03563(10) 0.0491(5) Uani 1 1 d . . . . .
F5 F 0.64547(5) 0.02566(12) 0.01528(13) 0.0625(6) Uani 1 1 d . . . . .
F6 F 0.69843(6) 0.00251(9) 0.06904(11) 0.0512(5) Uani 1 1 d . . . . .
F19 F 0.71569(19) 0.26242(16) 0.55146(19) 0.0682(18) Uani 0.768(12) 1 d D U P B
1
F20 F 0.74799(11) 0.1809(4) 0.6109(3) 0.0751(18) Uani 0.768(12) 1 d D U P B 1
F21 F 0.69455(12) 0.1775(3) 0.5988(3) 0.0594(16) Uani 0.768(12) 1 d D U P B 1
F19A F 0.6942(4) 0.2442(10) 0.5613(7) 0.075(7) Uani 0.232(12) 1 d D U P B 2
F20A F 0.7462(4) 0.2190(10) 0.5893(10) 0.064(5) Uani 0.232(12) 1 d D U P B 2
F21A F 0.7164(7) 0.1484(7) 0.6216(6) 0.081(7) Uani 0.232(12) 1 d D U P B 2
F22 F 0.77263(5) 0.01795(10) 0.38566(13) 0.0534(5) Uani 1 1 d . . . . .
F23 F 0.72702(6) -0.04325(10) 0.34410(13) 0.0642(7) Uani 1 1 d . . . . .
F24 F 0.75401(5) -0.03620(10) 0.46762(11) 0.0528(6) Uani 1 1 d . . . . .
F7 F 0.55373(5) 0.12394(11) 0.00188(11) 0.0506(5) Uani 1 1 d . . . . .
F8 F 0.50917(5) 0.10179(12) 0.03679(12) 0.0586(6) Uani 1 1 d . . . . .
F9 F 0.53952(6) 0.01768(10) 0.01403(11) 0.0522(5) Uani 1 1 d . . . . .
F13 F 0.53101(4) 0.31257(10) 0.20151(13) 0.0501(5) Uani 1 1 d . . . . .
F14 F 0.54220(4) 0.41284(10) 0.25980(11) 0.0426(5) Uani 1 1 d . . . . .
F15 F 0.54757(5) 0.39866(10) 0.14455(10) 0.0459(5) Uani 1 1 d . . . . .
F16 F 0.66113(5) 0.49451(9) 0.35811(15) 0.0583(6) Uani 1 1 d . . . . .
F17 F 0.70038(5) 0.43128(10) 0.33250(14) 0.0533(6) Uani 1 1 d . . . . .
F18 F 0.68728(5) 0.41403(11) 0.43955(13) 0.0566(6) Uani 1 1 d . . . . .
C30 C 0.67378(8) 0.42952(16) 0.3622(2) 0.0412(8) Uani 1 1 d . . . . .
C31 C 0.64717(7) 0.37707(14) 0.31949(17) 0.0263(6) Uani 1 1 d . . . . .
C32 C 0.65739(7) 0.30846(14) 0.31249(16) 0.0227(6) Uani 1 1 d . . . . .
H32 H 0.681084 0.296859 0.334741 0.027 Uiso 1 1 calc R . . . .
C33 C 0.63450(7) 0.25549(13) 0.27425(15) 0.0199(5) Uani 1 1 d . . . . .
C34 C 0.60005(7) 0.27682(13) 0.24453(15) 0.0206(6) Uani 1 1 d . . . . .
H34 H 0.583145 0.242974 0.218769 0.025 Uiso 1 1 calc R . . . .
C35 C 0.58961(7) 0.34548(14) 0.25123(16) 0.0240(6) Uani 1 1 d . . . . .
C36 C 0.61303(7) 0.39678(14) 0.28826(16) 0.0270(6) Uani 1 1 d . . . . .
H36 H 0.605927 0.443950 0.292133 0.032 Uiso 1 1 calc R . . . .
C37 C 0.55289(8) 0.36642(15) 0.21545(18) 0.0322(7) Uani 1 1 d . . . . .
C38 C 0.66667(6) 0.17626(13) 0.19304(14) 0.0180(5) Uani 1 1 d . . . . .
C39 C 0.66410(6) 0.11940(13) 0.14137(15) 0.0190(5) Uani 1 1 d . . . . .
H39 H 0.650225 0.080315 0.145647 0.023 Uiso 1 1 calc R . . . .
C40 C 0.68090(6) 0.11749(14) 0.08413(15) 0.0201(6) Uani 1 1 d . . . . .
C41 C 0.70192(7) 0.17218(14) 0.07673(15) 0.0226(6) Uani 1 1 d . . . . .
H41 H 0.713605 0.170844 0.037896 0.027 Uiso 1 1 calc R . . . .
C42 C 0.70554(6) 0.22915(14) 0.12742(15) 0.0216(6) Uani 1 1 d . . . . .
C43 C 0.68827(6) 0.23098(13) 0.18378(15) 0.0204(6) Uani 1 1 d . . . . .
H43 H 0.691187 0.270929 0.217486 0.024 Uiso 1 1 calc R . . . .
C44 C 0.72763(7) 0.29001(15) 0.12009(17) 0.0295(6) Uani 1 1 d D U . . .
C45 C 0.67683(8) 0.05381(16) 0.03333(16) 0.0296(7) Uani 1 1 d . . . . .
C46 C 0.61426(7) 0.12196(13) 0.23639(16) 0.0205(6) Uani 1 1 d . . . . .
C47 C 0.59164(7) 0.12423(13) 0.15875(16) 0.0205(6) Uani 1 1 d . . . . .
H47 H 0.596059 0.157163 0.122684 0.025 Uiso 1 1 calc R . . . .
C48 C 0.56321(7) 0.08077(14) 0.13224(17) 0.0260(6) Uani 1 1 d . . . . .
C49 C 0.55521(8) 0.03359(15) 0.1839(2) 0.0335(7) Uani 1 1 d . . . . .
H49 H 0.535403 0.004306 0.166640 0.040 Uiso 1 1 calc R . . . .
C50 C 0.57685(8) 0.03041(15) 0.2611(2) 0.0343(7) Uani 1 1 d . . . . .
C51 C 0.60597(8) 0.07354(14) 0.28667(17) 0.0276(6) Uani 1 1 d . . . . .
H51 H 0.620528 0.069700 0.339889 0.033 Uiso 1 1 calc R . . . .
C52 C 0.54149(7) 0.08114(16) 0.04712(19) 0.0341(7) Uani 1 1 d . . . . .
C53 C 0.56952(9) -0.02070(18) 0.3164(2) 0.0593(10) Uani 1 1 d D U . . .
C54 C 0.67657(7) 0.14679(13) 0.34396(15) 0.0201(5) Uani 1 1 d . . . . .
C55 C 0.69704(7) 0.08810(13) 0.34092(15) 0.0216(6) Uani 1 1 d . . . . .
H55 H 0.693283 0.064352 0.291800 0.026 Uiso 1 1 calc R . . . .
C56 C 0.72251(7) 0.06355(13) 0.40691(16) 0.0214(6) Uani 1 1 d . . . . .
C57 C 0.72949(7) 0.09748(14) 0.47912(16) 0.0240(6) Uani 1 1 d . . . . .
H57 H 0.747560 0.081707 0.523914 0.029 Uiso 1 1 calc R . . . .
C58 C 0.70964(7) 0.15461(15) 0.48444(15) 0.0255(6) Uani 1 1 d . . . . .
C59 C 0.68322(7) 0.17782(14) 0.41852(15) 0.0229(6) Uani 1 1 d . . . . .
H59 H 0.669257 0.216133 0.424613 0.027 Uiso 1 1 calc R . . . .
C60 C 0.74371(7) 0.00066(15) 0.40059(17) 0.0287(6) Uani 1 1 d . . . . .
C61 C 0.71652(8) 0.19270(17) 0.56147(18) 0.0377(7) Uani 1 1 d D U . . .
F10 F 0.54270(15) -0.0611(4) 0.2883(4) 0.1075(18) Uani 0.563(3) 1 d D U P C 1
F11 F 0.59668(11) -0.0697(2) 0.3415(3) 0.0647(9) Uani 0.563(3) 1 d D U P C 1
F12 F 0.57427(16) 0.0061(2) 0.3907(3) 0.0793(14) Uani 0.563(3) 1 d D U P C 1
F10A F 0.53857(14) -0.0050(3) 0.3298(3) 0.0647(9) Uani 0.437(3) 1 d D U P C 2
F11A F 0.5584(2) -0.0832(3) 0.2803(4) 0.0793(14) Uani 0.437(3) 1 d D U P C 2
F12A F 0.5900(2) -0.0312(5) 0.3832(5) 0.1075(18) Uani 0.437(3) 1 d D U P C 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
Ni1 S1 2.1684(7) . ?
Ni1 S2 2.1790(7) . ?
Ni1 P1 2.1744(7) . ?
Ni1 P2 2.1736(7) . ?
S1 C3 1.713(2) . ?
S2 C2 1.713(2) . ?
S3 C1 1.709(2) . ?
S3 C2 1.723(2) . ?
S4 C1 1.704(2) . ?
S4 C3 1.726(2) . ?
P1 C7 1.813(3) . ?
P1 C10 1.830(3) . ?
P1 C12 1.811(3) . ?
P2 C11 1.833(3) . ?
P2 C18 1.812(3) . ?
P2 C24 1.804(3) . ?
C1 C1 1.412(5) 5_665 ?
C2 C3 1.379(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(4) . ?
C4 C9 1.381(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(4) . ?
C7 C8 1.392(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(4) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.530(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.383(4) . ?
C12 C17 1.396(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(4) . ?
C18 C23 1.394(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(4) . ?
C23 H23 0.96(3) . ?
C24 C25 1.391(4) . ?
C24 C29 1.393(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(4) . ?
C26 H26 0.93(3) . ?
C26 C27 1.378(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(4) . ?
C29 H29 0.9500 . ?
B1 C33 1.645(4) . ?
B1 C38 1.653(4) . ?
B1 C46 1.645(4) . ?
B1 C54 1.643(4) . ?
F1 C44 1.291(8) . ?
F2 C44 1.338(8) . ?
F3 C44 1.295(8) . ?
F1A C44 1.338(8) . ?
F2A C44 1.292(8) . ?
F3A C44 1.307(7) . ?
F4 C45 1.338(3) . ?
F5 C45 1.330(3) . ?
F6 C45 1.335(3) . ?
F19 C61 1.335(4) . ?
F20 C61 1.331(5) . ?
F21 C61 1.298(4) . ?
F19A C61 1.334(9) . ?
F20A C61 1.261(10) . ?
F21A C61 1.358(9) . ?
F22 C60 1.326(3) . ?
F23 C60 1.319(3) . ?
F24 C60 1.330(3) . ?
F7 C52 1.341(4) . ?
F8 C52 1.332(3) . ?
F9 C52 1.331(3) . ?
F13 C37 1.329(3) . ?
F14 C37 1.340(3) . ?
F15 C37 1.354(3) . ?
F16 C30 1.331(4) . ?
F17 C30 1.343(4) . ?
F18 C30 1.343(4) . ?
C30 C31 1.495(4) . ?
C31 C32 1.385(4) . ?
C31 C36 1.381(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(4) . ?
C33 C34 1.399(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(4) . ?
C35 C36 1.380(4) . ?
C35 C37 1.488(4) . ?
C36 H36 0.9500 . ?
C38 C39 1.398(4) . ?
C38 C43 1.403(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(4) . ?
C40 C41 1.378(4) . ?
C40 C45 1.486(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(4) . ?
C42 C43 1.388(4) . ?
C42 C44 1.495(4) . ?
C43 H43 0.9500 . ?
C46 C47 1.402(4) . ?
C46 C51 1.392(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(4) . ?
C48 C49 1.389(4) . ?
C48 C52 1.496(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(5) . ?
C50 C51 1.398(4) . ?
C50 C53 1.474(5) . ?
C51 H51 0.9500 . ?
C53 F10 1.303(4) . ?
C53 F11 1.409(5) . ?
C53 F12 1.369(5) . ?
C53 F10A 1.386(5) . ?
C53 F11A 1.359(6) . ?
C53 F12A 1.237(6) . ?
C54 C55 1.403(4) . ?
C54 C59 1.395(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.384(4) . ?
C56 C57 1.382(4) . ?
C56 C60 1.498(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.374(4) . ?
C58 C59 1.394(4) . ?
C58 C61 1.493(4) . ?
C59 H59 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
S1 Ni1 S2 93.99(3) . . ?
S1 Ni1 P1 91.12(3) . . ?
S1 Ni1 P2 170.22(3) . . ?
P1 Ni1 S2 171.86(3) . . ?
P2 Ni1 S2 89.48(3) . . ?
P2 Ni1 P1 86.49(3) . . ?
C3 S1 Ni1 101.42(8) . . ?
C2 S2 Ni1 100.77(9) . . ?
C1 S3 C2 96.74(12) . . ?
C1 S4 C3 96.97(12) . . ?
C7 P1 Ni1 118.67(8) . . ?
C7 P1 C10 106.25(12) . . ?
C10 P1 Ni1 108.15(9) . . ?
C12 P1 Ni1 110.70(9) . . ?
C12 P1 C7 106.78(12) . . ?
C12 P1 C10 105.45(13) . . ?
C11 P2 Ni1 109.41(9) . . ?
C18 P2 Ni1 111.61(9) . . ?
C18 P2 C11 104.18(13) . . ?
C24 P2 Ni1 116.34(8) . . ?
C24 P2 C11 106.87(12) . . ?
C24 P2 C18 107.64(12) . . ?
S4 C1 S3 114.84(14) . . ?
C1 C1 S3 121.9(2) 5_665 . ?
C1 C1 S4 123.3(3) 5_665 . ?
S2 C2 S3 121.99(15) . . ?
C3 C2 S2 122.06(18) . . ?
C3 C2 S3 115.94(18) . . ?
S1 C3 S4 123.20(14) . . ?
C2 C3 S1 121.30(18) . . ?
C2 C3 S4 115.49(17) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C9 120.1(3) . . ?
C9 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 P1 122.3(2) . . ?
C6 C7 C8 119.4(2) . . ?
C8 C7 P1 118.3(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C8 120.2(3) . . ?
C4 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
P1 C10 H10A 110.5 . . ?
P1 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
C11 C10 P1 106.27(18) . . ?
C11 C10 H10A 110.5 . . ?
C11 C10 H10B 110.5 . . ?
P2 C11 H11A 110.1 . . ?
P2 C11 H11B 110.1 . . ?
C10 C11 P2 107.79(18) . . ?
C10 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.5 . . ?
C13 C12 P1 119.5(2) . . ?
C13 C12 C17 118.9(3) . . ?
C17 C12 P1 121.6(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 119.9 . . ?
C16 C17 C12 120.3(3) . . ?
C16 C17 H17 119.9 . . ?
C19 C18 P2 120.2(2) . . ?
C19 C18 C23 119.6(3) . . ?
C23 C18 P2 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 120.3(19) . . ?
C22 C23 C18 119.8(3) . . ?
C22 C23 H23 120.0(19) . . ?
C25 C24 P2 118.9(2) . . ?
C25 C24 C29 119.6(2) . . ?
C29 C24 P2 121.3(2) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 118.7(19) . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26 120.7(19) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 H29 120.1 . . ?
C28 C29 C24 119.9(3) . . ?
C28 C29 H29 120.1 . . ?
C33 B1 C38 109.0(2) . . ?
C33 B1 C46 109.5(2) . . ?
C46 B1 C38 109.2(2) . . ?
C54 B1 C33 111.9(2) . . ?
C54 B1 C38 106.4(2) . . ?
C54 B1 C46 110.8(2) . . ?
F16 C30 F17 107.5(3) . . ?
F16 C30 F18 106.8(3) . . ?
F16 C30 C31 112.4(3) . . ?
F17 C30 C31 111.4(3) . . ?
F18 C30 F17 106.2(3) . . ?
F18 C30 C31 112.1(3) . . ?
C32 C31 C30 118.7(3) . . ?
C36 C31 C30 120.5(2) . . ?
C36 C31 C32 120.8(3) . . ?
C31 C32 H32 118.4 . . ?
C31 C32 C33 123.1(3) . . ?
C33 C32 H32 118.4 . . ?
C32 C33 B1 122.0(2) . . ?
C32 C33 C34 114.7(2) . . ?
C34 C33 B1 123.3(2) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 C33 122.6(2) . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C37 120.6(2) . . ?
C36 C35 C34 121.2(3) . . ?
C36 C35 C37 118.1(2) . . ?
C31 C36 H36 121.2 . . ?
C35 C36 C31 117.6(2) . . ?
C35 C36 H36 121.2 . . ?
F13 C37 F14 107.1(3) . . ?
F13 C37 F15 105.6(2) . . ?
F13 C37 C35 113.8(2) . . ?
F14 C37 F15 105.0(2) . . ?
F14 C37 C35 113.0(2) . . ?
F15 C37 C35 111.7(3) . . ?
C39 C38 B1 121.7(2) . . ?
C39 C38 C43 114.7(2) . . ?
C43 C38 B1 123.5(2) . . ?
C38 C39 H39 118.5 . . ?
C40 C39 C38 123.0(2) . . ?
C40 C39 H39 118.5 . . ?
C39 C40 C45 118.4(2) . . ?
C41 C40 C39 120.7(2) . . ?
C41 C40 C45 120.8(2) . . ?
C40 C41 H41 120.9 . . ?
C40 C41 C42 118.2(2) . . ?
C42 C41 H41 120.9 . . ?
C41 C42 C43 120.7(2) . . ?
C41 C42 C44 119.6(2) . . ?
C43 C42 C44 119.7(2) . . ?
C38 C43 H43 118.6 . . ?
C42 C43 C38 122.7(2) . . ?
C42 C43 H43 118.6 . . ?
F1 C44 F2 103.8(8) . . ?
F1 C44 F3 110.6(8) . . ?
F1 C44 C42 113.2(7) . . ?
F2 C44 C42 111.8(6) . . ?
F3 C44 F2 103.5(7) . . ?
F3 C44 C42 113.2(6) . . ?
F1A C44 C42 112.8(6) . . ?
F2A C44 F1A 107.7(7) . . ?
F2A C44 F3A 106.5(6) . . ?
F2A C44 C42 115.2(6) . . ?
F3A C44 F1A 101.2(8) . . ?
F3A C44 C42 112.4(6) . . ?
F4 C45 C40 113.4(2) . . ?
F5 C45 F4 106.3(2) . . ?
F5 C45 F6 105.4(3) . . ?
F5 C45 C40 113.1(2) . . ?
F6 C45 F4 106.1(2) . . ?
F6 C45 C40 111.8(2) . . ?
C47 C46 B1 120.0(2) . . ?
C51 C46 B1 124.4(2) . . ?
C51 C46 C47 115.6(2) . . ?
C46 C47 H47 118.5 . . ?
C48 C47 C46 123.0(3) . . ?
C48 C47 H47 118.5 . . ?
C47 C48 C49 120.2(3) . . ?
C47 C48 C52 120.9(3) . . ?
C49 C48 C52 118.8(3) . . ?
C48 C49 H49 120.9 . . ?
C50 C49 C48 118.2(3) . . ?
C50 C49 H49 120.9 . . ?
C49 C50 C51 121.0(3) . . ?
C49 C50 C53 119.3(3) . . ?
C51 C50 C53 119.7(3) . . ?
C46 C51 C50 121.9(3) . . ?
C46 C51 H51 119.1 . . ?
C50 C51 H51 119.1 . . ?
F7 C52 C48 113.1(2) . . ?
F8 C52 F7 105.9(3) . . ?
F8 C52 C48 113.2(3) . . ?
F9 C52 F7 105.6(3) . . ?
F9 C52 F8 106.4(2) . . ?
F9 C52 C48 112.1(3) . . ?
F10 C53 C50 116.8(4) . . ?
F10 C53 F11 102.5(4) . . ?
F10 C53 F12 116.2(5) . . ?
F11 C53 C50 110.1(3) . . ?
F12 C53 C50 113.4(3) . . ?
F12 C53 F11 94.5(4) . . ?
F10A C53 C50 110.7(3) . . ?
F11A C53 C50 111.6(4) . . ?
F11A C53 F10A 94.6(4) . . ?
F12A C53 C50 121.8(4) . . ?
F12A C53 F10A 104.7(6) . . ?
F12A C53 F11A 109.8(6) . . ?
C55 C54 B1 120.3(2) . . ?
C59 C54 B1 124.4(2) . . ?
C59 C54 C55 115.3(2) . . ?
C54 C55 H55 118.8 . . ?
C56 C55 C54 122.4(2) . . ?
C56 C55 H55 118.8 . . ?
C55 C56 C60 120.3(2) . . ?
C57 C56 C55 120.9(2) . . ?
C57 C56 C60 118.8(2) . . ?
C56 C57 H57 120.9 . . ?
C58 C57 C56 118.3(2) . . ?
C58 C57 H57 120.9 . . ?
C57 C58 C59 120.8(2) . . ?
C57 C58 C61 119.7(3) . . ?
C59 C58 C61 119.5(3) . . ?
C54 C59 H59 118.8 . . ?
C58 C59 C54 122.4(2) . . ?
C58 C59 H59 118.8 . . ?
F22 C60 F24 104.6(2) . . ?
F22 C60 C56 112.7(2) . . ?
F23 C60 F22 106.7(3) . . ?
F23 C60 F24 107.0(2) . . ?
F23 C60 C56 112.7(2) . . ?
F24 C60 C56 112.5(2) . . ?
F19 C61 C58 111.6(3) . . ?
F20 C61 F19 103.6(4) . . ?
F20 C61 C58 113.1(3) . . ?
F21 C61 F19 107.2(3) . . ?
F21 C61 F20 107.7(4) . . ?
F21 C61 C58 113.1(3) . . ?
F19A C61 F21A 106.8(10) . . ?
F19A C61 C58 114.6(5) . . ?
F20A C61 F19A 106.3(10) . . ?
F20A C61 F21A 99.9(9) . . ?
F20A C61 C58 116.0(7) . . ?
F21A C61 C58 111.8(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 0.266 0.750 337.9 99.9 ?
2 0.000 0.734 0.250 337.9 100.1 ?
3 0.500 0.234 0.250 337.9 100.1 ?
4 0.500 0.766 0.750 337.9 99.9 ?

_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_076
_database_code_depnum_ccdc_archive 'CCDC 1950306'
loop_
_audit_author_name
_audit_author_address
'Alex Filatov'
;University of Chicago
United States of America
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2019-12-04 downloaded from the CCDC.
;
_audit_creation_date             2019-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H48 Ni2 P4 S8, C32 H12 B F24'
_chemical_formula_sum            'C90 H60 B F24 Ni2 P4 S8'
_chemical_formula_weight         2105.97
_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 -0.0001 0.0005 '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 -0.0001 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0038 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2306 0.4106 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0349 0.0309 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0444 0.0409 '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                   14.1624(15)
_cell_length_b                   18.3974(19)
_cell_length_c                   20.189(2)
_cell_angle_alpha                94.073(2)
_cell_angle_beta                 103.397(2)
_cell_angle_gamma                106.515(2)
_cell_volume                     4852.8(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9361
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.83
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   1.000
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_correction_T_min  0.6645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1535 before and 0.0482 after correction. 
The Ratio of minimum to maximum transmission is 0.8933. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2130
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            141909
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         15.826
_diffrn_reflns_theta_min         0.843
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Pilatus1M(CdTe) pixel array detector'
_diffrn_detector_area_resol_mean 30
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'phi rotation'
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  'Si(111) & Si(311)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_source                   synchrotron
_diffrn_source_type              
"Insertion Device, Station 15 ID-B, APS, Argonne Nat'l Lab"
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19223
_reflns_number_total             22441
_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 V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1200
_refine_ls_number_reflns         22441
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+3.7431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0963
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F1-C65 \\sim F2A-C65 \\sim F2-C65 \\sim F3A-C65 \\sim F3-C65 \\sim F1A-C65
 with sigma of 0.01
 F24A-C89 \\sim F23-C89 \\sim F24-C89 \\sim F22A-C89 \\sim F22-C89 \\sim
F23A-C89
 with sigma of 0.005
 F22A-F23A \\sim F23A-F24A \\sim F22A-F24A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C61 \\sim C65 \\sim F1 \\sim F2 \\sim F3 \\sim F2A \\sim F1A \\sim F3A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F22A) = Uanis(F23)
Uanis(F23A) = Uanis(F24)
Uanis(F24A) = Uanis(F22)
4. Rigid body (RIGU) restrains
 C61, C65, F1, F2, F3, F2A, F1A, F3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(F2A)=Sof(F1A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(F24A)=Sof(F22A)=Sof(F23A)=1-FVAR(2)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C45(H45A,H45B), C46(H46A,H46B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57),
 C58(H58), C60(H60), C62(H62), C64(H64), C68(H68), C70(H70), C72(H72), C76(H76),
  C78(H78), C80(H80), C84(H84), C86(H86), C88(H88)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Ni1 Ni 1.02268(2) 0.32178(2) 0.63453(2) 0.01793(5) Uani 1 1 d . . . . .
Ni2 Ni 0.47902(2) 0.68345(2) 0.36011(2) 0.01933(5) Uani 1 1 d . . . . .
S1 S 0.92825(3) 0.38075(2) 0.67232(2) 0.02061(8) Uani 1 1 d . . . . .
S2 S 0.99382(3) 0.35591(2) 0.53336(2) 0.01998(8) Uani 1 1 d . . . . .
S3 S 0.79419(3) 0.46762(3) 0.59643(2) 0.02409(9) Uani 1 1 d . . . . .
S4 S 0.85599(3) 0.44524(2) 0.47037(2) 0.02196(8) Uani 1 1 d . . . . .
S5 S 0.64201(3) 0.55527(3) 0.52101(2) 0.02424(9) Uani 1 1 d . . . . .
S6 S 0.70423(3) 0.53503(3) 0.39480(2) 0.02236(8) Uani 1 1 d . . . . .
S7 S 0.50545(3) 0.64612(2) 0.45999(2) 0.02229(8) Uani 1 1 d . . . . .
S8 S 0.57016(3) 0.62266(2) 0.32036(2) 0.02077(8) Uani 1 1 d . . . . .
P1 P 1.09705(3) 0.31046(2) 0.73813(2) 0.01983(8) Uani 1 1 d . . . . .
P2 P 1.07731(3) 0.23193(2) 0.59918(2) 0.01861(8) Uani 1 1 d . . . . .
P3 P 0.42813(3) 0.77445(2) 0.39710(2) 0.02097(9) Uani 1 1 d . . . . .
P4 P 0.40170(3) 0.69544(3) 0.25757(2) 0.02162(9) Uani 1 1 d . . . . .
C1 C 1.20487(13) 0.39476(10) 0.77739(8) 0.0233(3) Uani 1 1 d . . . . .
C2 C 1.21418(14) 0.46294(10) 0.74949(9) 0.0256(3) Uani 1 1 d . . . . .
H2 H 1.164219 0.464917 0.709709 0.031 Uiso 1 1 calc R . . . .
C3 C 1.29611(15) 0.52780(11) 0.77965(10) 0.0320(4) Uani 1 1 d . . . . .
H3 H 1.302811 0.573866 0.760093 0.038 Uiso 1 1 calc R . . . .
C4 C 1.36814(16) 0.52539(13) 0.83828(11) 0.0355(4) Uani 1 1 d . . . . .
H4 H 1.423727 0.570061 0.859210 0.043 Uiso 1 1 calc R . . . .
C5 C 1.35950(16) 0.45825(13) 0.86649(11) 0.0378(5) Uani 1 1 d . . . . .
H5 H 1.408911 0.457049 0.906906 0.045 Uiso 1 1 calc R . . . .
C6 C 1.27882(15) 0.39253(12) 0.83594(10) 0.0319(4) Uani 1 1 d . . . . .
H6 H 1.273913 0.346157 0.854816 0.038 Uiso 1 1 calc R . . . .
C7 C 1.02363(13) 0.28920(10) 0.80107(8) 0.0226(3) Uani 1 1 d . . . . .
C8 C 1.04801(15) 0.33553(11) 0.86400(9) 0.0280(4) Uani 1 1 d . . . . .
H8 H 1.102702 0.382227 0.874614 0.034 Uiso 1 1 calc R . . . .
C9 C 0.99172(16) 0.31306(12) 0.91143(10) 0.0331(4) Uani 1 1 d . . . . .
H9 H 1.008561 0.344434 0.954567 0.040 Uiso 1 1 calc R . . . .
C10 C 0.91149(15) 0.24535(12) 0.89604(10) 0.0325(4) Uani 1 1 d . . . . .
H10 H 0.873694 0.230315 0.928683 0.039 Uiso 1 1 calc R . . . .
C11 C 0.88618(15) 0.19939(12) 0.83301(10) 0.0296(4) Uani 1 1 d . . . . .
H11 H 0.831138 0.152914 0.822495 0.036 Uiso 1 1 calc R . . . .
C12 C 0.94134(14) 0.22142(11) 0.78548(9) 0.0267(4) Uani 1 1 d . . . . .
H12 H 0.923233 0.190365 0.742040 0.032 Uiso 1 1 calc R . . . .
C13 C 1.15031(14) 0.23030(10) 0.73471(8) 0.0236(3) Uani 1 1 d . . . . .
H13A H 1.209842 0.238967 0.774784 0.028 Uiso 1 1 calc R . . . .
H13B H 1.098291 0.181813 0.736219 0.028 Uiso 1 1 calc R . . . .
C14 C 1.18310(13) 0.22497(10) 0.66764(8) 0.0222(3) Uani 1 1 d . . . . .
H14A H 1.196338 0.175635 0.658819 0.027 Uiso 1 1 calc R . . . .
H14B H 1.246036 0.267312 0.670445 0.027 Uiso 1 1 calc R . . . .
C15 C 0.97750(13) 0.14020(10) 0.58696(8) 0.0222(3) Uani 1 1 d . . . . .
C16 C 0.87880(15) 0.13752(11) 0.58712(10) 0.0309(4) Uani 1 1 d . . . . .
H16 H 0.863948 0.183666 0.597113 0.037 Uiso 1 1 calc R . . . .
C17 C 0.80136(17) 0.06782(13) 0.57277(12) 0.0402(5) Uani 1 1 d . . . . .
H17 H 0.733800 0.066575 0.572660 0.048 Uiso 1 1 calc R . . . .
C18 C 0.82225(17) 0.00043(12) 0.55870(10) 0.0366(4) Uani 1 1 d . . . . .
H18 H 0.768878 -0.047013 0.548058 0.044 Uiso 1 1 calc R . . . .
C19 C 0.92069(17) 0.00192(11) 0.56006(10) 0.0331(4) Uani 1 1 d . . . . .
H19 H 0.935397 -0.044641 0.551754 0.040 Uiso 1 1 calc R . . . .
C20 C 0.99823(15) 0.07142(10) 0.57358(10) 0.0284(4) Uani 1 1 d . . . . .
H20 H 1.065675 0.072287 0.573738 0.034 Uiso 1 1 calc R . . . .
C21 C 1.11372(13) 0.22704(9) 0.51896(8) 0.0207(3) Uani 1 1 d . . . . .
C22 C 1.03601(14) 0.20711(10) 0.45760(9) 0.0245(3) Uani 1 1 d . . . . .
H22 H 0.966917 0.197497 0.458805 0.029 Uiso 1 1 calc R . . . .
C23 C 1.05991(15) 0.20137(10) 0.39490(9) 0.0279(4) Uani 1 1 d . . . . .
H23 H 1.007169 0.188140 0.353177 0.033 Uiso 1 1 calc R . . . .
C24 C 1.16079(16) 0.21495(11) 0.39311(9) 0.0309(4) Uani 1 1 d . . . . .
H24 H 1.176871 0.210536 0.350150 0.037 Uiso 1 1 calc R . . . .
C25 C 1.23778(15) 0.23485(11) 0.45351(10) 0.0304(4) Uani 1 1 d . . . . .
H25 H 1.306643 0.243854 0.451980 0.036 Uiso 1 1 calc R . . . .
C26 C 1.21497(14) 0.24180(10) 0.51684(9) 0.0241(3) Uani 1 1 d . . . . .
H26 H 1.268236 0.256531 0.558312 0.029 Uiso 1 1 calc R . . . .
C27 C 0.91093(12) 0.40737(9) 0.54037(8) 0.0193(3) Uani 1 1 d . . . . .
C28 C 0.88334(13) 0.41871(9) 0.59966(8) 0.0199(3) Uani 1 1 d . . . . .
C29 C 0.78187(13) 0.48166(10) 0.51156(8) 0.0209(3) Uani 1 1 d . . . . .
C30 C 0.71665(13) 0.51971(10) 0.47941(8) 0.0211(3) Uani 1 1 d . . . . .
C31 C 0.61556(12) 0.58434(9) 0.39250(8) 0.0199(3) Uani 1 1 d . . . . .
C32 C 0.58808(13) 0.59473(9) 0.45193(8) 0.0205(3) Uani 1 1 d . . . . .
C33 C 0.39773(13) 0.77936(9) 0.47925(9) 0.0232(3) Uani 1 1 d . . . . .
C34 C 0.29726(14) 0.75566(10) 0.48423(10) 0.0266(3) Uani 1 1 d . . . . .
H34 H 0.242414 0.738050 0.443710 0.032 Uiso 1 1 calc R . . . .
C35 C 0.27735(15) 0.75782(11) 0.54853(10) 0.0312(4) Uani 1 1 d . . . . .
H35 H 0.208772 0.742916 0.551705 0.037 Uiso 1 1 calc R . . . .
C36 C 0.35665(16) 0.78150(12) 0.60778(10) 0.0333(4) Uani 1 1 d . . . . .
H36 H 0.342540 0.782266 0.651546 0.040 Uiso 1 1 calc R . . . .
C37 C 0.45728(15) 0.80424(11) 0.60340(10) 0.0311(4) Uani 1 1 d . . . . .
H37 H 0.511817 0.820176 0.644168 0.037 Uiso 1 1 calc R . . . .
C38 C 0.47787(14) 0.80363(10) 0.53956(10) 0.0275(4) Uani 1 1 d . . . . .
H38 H 0.546559 0.819726 0.536665 0.033 Uiso 1 1 calc R . . . .
C39 C 0.52484(14) 0.86609(10) 0.40217(9) 0.0248(3) Uani 1 1 d . . . . .
C40 C 0.50716(17) 0.93511(11) 0.41962(12) 0.0363(4) Uani 1 1 d . . . . .
H40 H 0.446971 0.934359 0.433120 0.044 Uiso 1 1 calc R . . . .
C41 C 0.57698(19) 1.00471(12) 0.41735(13) 0.0424(5) Uani 1 1 d . . . . .
H41 H 0.564146 1.051293 0.429010 0.051 Uiso 1 1 calc R . . . .
C42 C 0.66506(17) 1.00642(12) 0.39817(12) 0.0386(5) Uani 1 1 d . . . . .
H42 H 0.712155 1.054060 0.395901 0.046 Uiso 1 1 calc R . . . .
C43 C 0.68445(16) 0.93889(12) 0.38235(11) 0.0348(4) Uani 1 1 d . . . . .
H43 H 0.745557 0.940160 0.369917 0.042 Uiso 1 1 calc R . . . .
C44 C 0.61490(14) 0.86872(10) 0.38448(10) 0.0269(4) Uani 1 1 d . . . . .
H44 H 0.629078 0.822452 0.373789 0.032 Uiso 1 1 calc R . . . .
C45 C 0.31944(13) 0.78108(10) 0.33045(9) 0.0252(3) Uani 1 1 d . . . . .
H45A H 0.257271 0.738253 0.328222 0.030 Uiso 1 1 calc R . . . .
H45B H 0.305800 0.830095 0.340101 0.030 Uiso 1 1 calc R . . . .
C46 C 0.35060(14) 0.77663(10) 0.26271(9) 0.0261(3) Uani 1 1 d . . . . .
H46A H 0.403183 0.824912 0.261457 0.031 Uiso 1 1 calc R . . . .
H46B H 0.290668 0.769009 0.223157 0.031 Uiso 1 1 calc R . . . .
C47 C 0.46937(14) 0.71084(11) 0.19093(9) 0.0269(4) Uani 1 1 d . . . . .
C48 C 0.44181(17) 0.65817(13) 0.13170(11) 0.0362(4) Uani 1 1 d . . . . .
H48 H 0.386685 0.612272 0.125382 0.043 Uiso 1 1 calc R . . . .
C49 C 0.4949(2) 0.67252(15) 0.08148(12) 0.0461(5) Uani 1 1 d . . . . .
H49 H 0.475466 0.636532 0.040813 0.055 Uiso 1 1 calc R . . . .
C50 C 0.57557(18) 0.73881(15) 0.09056(12) 0.0444(5) Uani 1 1 d . . . . .
H50 H 0.611214 0.748642 0.056034 0.053 Uiso 1 1 calc R . . . .
C51 C 0.60444(18) 0.79091(15) 0.15004(12) 0.0438(5) Uani 1 1 d . . . . .
H51 H 0.660738 0.836070 0.156574 0.053 Uiso 1 1 calc R . . . .
C52 C 0.55171(16) 0.77766(13) 0.20024(11) 0.0379(5) Uani 1 1 d . . . . .
H52 H 0.571475 0.813857 0.240794 0.045 Uiso 1 1 calc R . . . .
C53 C 0.29026(14) 0.61183(10) 0.22400(9) 0.0237(3) Uani 1 1 d . . . . .
C54 C 0.21352(15) 0.61212(12) 0.16649(10) 0.0323(4) Uani 1 1 d . . . . .
H54 H 0.219177 0.656406 0.144286 0.039 Uiso 1 1 calc R . . . .
C55 C 0.12876(17) 0.54736(12) 0.14180(11) 0.0378(5) Uani 1 1 d . . . . .
H55 H 0.076873 0.547254 0.102339 0.045 Uiso 1 1 calc R . . . .
C56 C 0.11973(16) 0.48314(12) 0.17448(11) 0.0348(4) Uani 1 1 d . . . . .
H56 H 0.061622 0.439082 0.157475 0.042 Uiso 1 1 calc R . . . .
C57 C 0.19505(16) 0.48292(11) 0.23180(10) 0.0310(4) Uani 1 1 d . . . . .
H57 H 0.188151 0.438944 0.254494 0.037 Uiso 1 1 calc R . . . .
C58 C 0.28078(14) 0.54676(10) 0.25636(9) 0.0256(3) Uani 1 1 d . . . . .
H58 H 0.333034 0.546039 0.295269 0.031 Uiso 1 1 calc R . . . .
C59 C 1.01497(14) 0.73809(10) 0.84767(9) 0.0242(3) Uani 1 1 d . . . . .
C60 C 1.02039(15) 0.71447(10) 0.78132(9) 0.0272(4) Uani 1 1 d . . . . .
H60 H 0.980849 0.729230 0.742952 0.033 Uiso 1 1 calc R . . . .
C61 C 1.08125(17) 0.67047(11) 0.76983(10) 0.0323(4) Uani 1 1 d . U . . .
C62 C 1.13852(18) 0.64531(13) 0.82411(11) 0.0376(5) Uani 1 1 d . . . . .
H62 H 1.179923 0.614711 0.816390 0.045 Uiso 1 1 calc R . . . .
C63 C 1.13237(16) 0.66696(13) 0.88997(10) 0.0344(4) Uani 1 1 d . . . . .
C64 C 1.07278(14) 0.71215(11) 0.90120(9) 0.0281(4) Uani 1 1 d . . . . .
H64 H 1.071115 0.726049 0.947044 0.034 Uiso 1 1 calc R . . . .
C65 C 1.08685(19) 0.65034(13) 0.69783(11) 0.0435(5) Uani 1 1 d D U . . .
C66 C 1.1868(2) 0.63645(19) 0.94970(12) 0.0556(7) Uani 1 1 d . . . . .
C67 C 0.82597(14) 0.71916(10) 0.84619(9) 0.0239(3) Uani 1 1 d . . . . .
C68 C 0.80287(14) 0.67504(10) 0.89724(9) 0.0245(3) Uani 1 1 d . . . . .
H68 H 0.852003 0.684734 0.940429 0.029 Uiso 1 1 calc R . . . .
C69 C 0.71035(15) 0.61735(10) 0.88703(9) 0.0270(4) Uani 1 1 d . . . . .
C70 C 0.63701(14) 0.60015(11) 0.82469(9) 0.0279(4) Uani 1 1 d . . . . .
H70 H 0.573827 0.560836 0.817644 0.034 Uiso 1 1 calc R . . . .
C71 C 0.65906(14) 0.64246(11) 0.77269(9) 0.0277(4) Uani 1 1 d . . . . .
C72 C 0.75147(14) 0.70004(10) 0.78323(9) 0.0258(3) Uani 1 1 d . . . . .
H72 H 0.764494 0.727348 0.746417 0.031 Uiso 1 1 calc R . . . .
C73 C 0.58176(16) 0.62532(12) 0.70409(10) 0.0358(4) Uani 1 1 d . . . . .
C74 C 0.69045(17) 0.57712(12) 0.94665(10) 0.0354(4) Uani 1 1 d . . . . .
C75 C 0.93408(14) 0.85030(10) 0.80849(8) 0.0234(3) Uani 1 1 d . . . . .
C76 C 1.02068(14) 0.88856(10) 0.78789(8) 0.0238(3) Uani 1 1 d . . . . .
H76 H 1.079487 0.872126 0.799366 0.029 Uiso 1 1 calc R . . . .
C77 C 1.02320(14) 0.95008(10) 0.75102(9) 0.0256(3) Uani 1 1 d . . . . .
C78 C 0.93875(15) 0.97477(10) 0.73155(9) 0.0281(4) Uani 1 1 d . . . . .
H78 H 0.940217 1.015998 0.705608 0.034 Uiso 1 1 calc R . . . .
C79 C 0.85141(15) 0.93744(11) 0.75107(9) 0.0271(4) Uani 1 1 d . . . . .
C80 C 0.85003(14) 0.87750(10) 0.78961(8) 0.0251(3) Uani 1 1 d . . . . .
H80 H 0.790189 0.854249 0.803588 0.030 Uiso 1 1 calc R . . . .
C81 C 1.11868(16) 0.98782(11) 0.73111(10) 0.0318(4) Uani 1 1 d . . . . .
C82 C 0.75613(17) 0.95910(12) 0.72698(10) 0.0345(4) Uani 1 1 d . . . . .
C83 C 0.97324(14) 0.83484(10) 0.93670(9) 0.0248(3) Uani 1 1 d . . . . .
C84 C 1.07508(15) 0.88028(11) 0.96408(9) 0.0291(4) Uani 1 1 d . . . . .
H84 H 1.123657 0.877938 0.939154 0.035 Uiso 1 1 calc R . . . .
C85 C 1.10736(16) 0.92869(11) 1.02653(9) 0.0317(4) Uani 1 1 d . . . . .
C86 C 1.03932(17) 0.93280(11) 1.06508(10) 0.0356(4) Uani 1 1 d . . . . .
H86 H 1.061211 0.965410 1.107988 0.043 Uiso 1 1 calc R . . . .
C87 C 0.93865(16) 0.88801(11) 1.03920(10) 0.0320(4) Uani 1 1 d . . . . .
C88 C 0.90607(15) 0.84084(10) 0.97605(9) 0.0278(4) Uani 1 1 d . . . . .
H88 H 0.835970 0.811830 0.959209 0.033 Uiso 1 1 calc R . . . .
C89 C 0.86349(18) 0.88939(12) 1.08022(10) 0.0461(6) Uani 1 1 d D . . . .
C90 C 1.21728(18) 0.97435(13) 1.05523(11) 0.0417(5) Uani 1 1 d . . . . .
B1 B 0.93651(15) 0.78512(11) 0.85945(9) 0.0229(4) Uani 1 1 d . . . . .
F1 F 0.9954(3) 0.6256(3) 0.6530(2) 0.0800(15) Uani 0.708(8) 1 d D U P A 1
F2 F 1.1332(3) 0.71209(17) 0.67307(14) 0.0639(9) Uani 0.708(8) 1 d D U P A 1
F3 F 1.1334(6) 0.5994(4) 0.6909(2) 0.1052(19) Uani 0.708(8) 1 d D U P A 1
F4 F 1.25896(17) 0.61143(15) 0.93793(9) 0.0926(8) Uani 1 1 d . . . . .
F5 F 1.1230(2) 0.5818(2) 0.97115(15) 0.1343(12) Uani 1 1 d . . . . .
F6 F 1.2289(2) 0.68840(17) 1.00497(9) 0.1145(10) Uani 1 1 d . . . . .
F7 F 0.59643(13) 0.68266(9) 0.66749(8) 0.0641(5) Uani 1 1 d . . . . .
F8 F 0.58451(14) 0.56531(9) 0.66460(7) 0.0573(4) Uani 1 1 d . . . . .
F9 F 0.48727(11) 0.60791(13) 0.71008(8) 0.0787(6) Uani 1 1 d . . . . .
F10 F 0.60452(13) 0.52164(11) 0.93248(9) 0.0750(6) Uani 1 1 d . . . . .
F11 F 0.76099(15) 0.54755(16) 0.97357(13) 0.1075(9) Uani 1 1 d . . . . .
F12 F 0.6899(3) 0.62394(10) 0.99805(10) 0.1190(11) Uani 1 1 d . . . . .
F13 F 1.20244(11) 0.99012(12) 0.77786(9) 0.0771(6) Uani 1 1 d . . . . .
F14 F 1.12350(13) 0.95272(9) 0.67283(9) 0.0690(5) Uani 1 1 d . . . . .
F15 F 1.12969(12) 1.06005(7) 0.72130(9) 0.0546(4) Uani 1 1 d . . . . .
F16 F 0.70312(10) 0.92431(8) 0.66266(7) 0.0440(3) Uani 1 1 d . . . . .
F17 F 0.77497(12) 1.03429(8) 0.72449(8) 0.0537(4) Uani 1 1 d . . . . .
F18 F 0.69079(12) 0.93926(11) 0.76547(8) 0.0588(4) Uani 1 1 d . . . . .
F19 F 1.27157(11) 0.97920(10) 1.00917(8) 0.0567(4) Uani 1 1 d . . . . .
F20 F 1.26374(13) 0.94395(11) 1.10661(9) 0.0754(6) Uani 1 1 d . . . . .
F21 F 1.23010(12) 1.04655(8) 1.08114(8) 0.0612(4) Uani 1 1 d . . . . .
F22 F 0.8817(3) 0.8601(2) 1.13642(15) 0.1159(14) Uani 0.827(2) 1 d D . P B 1
F23 F 0.86570(18) 0.96147(11) 1.10046(12) 0.0661(6) Uani 0.827(2) 1 d D . P B 1
F24 F 0.76645(15) 0.85867(15) 1.04459(10) 0.0736(8) Uani 0.827(2) 1 d D . P B 1
F2A F 1.0113(8) 0.6533(7) 0.6499(4) 0.074(3) Uani 0.292(8) 1 d D U P A 2
F1A F 1.0739(8) 0.5763(3) 0.6826(4) 0.055(2) Uani 0.292(8) 1 d D U P A 2
F3A F 1.1784(8) 0.6818(8) 0.6907(5) 0.116(4) Uani 0.292(8) 1 d D U P A 2
F24A F 0.7903(7) 0.9198(6) 1.0709(5) 0.1159(14) Uani 0.173(2) 1 d D . P B 2
F22A F 0.8134(7) 0.8149(3) 1.0792(6) 0.0661(6) Uani 0.173(2) 1 d D . P B 2
F23A F 0.9091(7) 0.9091(6) 1.1469(2) 0.0736(8) Uani 0.173(2) 1 d D . P B 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
Ni1 S1 2.1743(5) . ?
Ni1 S2 2.1620(5) . ?
Ni1 P1 2.1662(5) . ?
Ni1 P2 2.1577(5) . ?
Ni2 S7 2.1612(5) . ?
Ni2 S8 2.1758(5) . ?
Ni2 P3 2.1536(5) . ?
Ni2 P4 2.1646(5) . ?
S1 C28 1.7349(16) . ?
S2 C27 1.7274(17) . ?
S3 C28 1.7388(17) . ?
S3 C29 1.7271(16) . ?
S4 C27 1.7397(16) . ?
S4 C29 1.7228(17) . ?
S5 C30 1.7255(17) . ?
S5 C32 1.7379(16) . ?
S6 C30 1.7278(16) . ?
S6 C31 1.7404(17) . ?
S7 C32 1.7278(17) . ?
S8 C31 1.7324(16) . ?
P1 C1 1.8120(19) . ?
P1 C7 1.8167(17) . ?
P1 C13 1.8413(17) . ?
P2 C14 1.8292(17) . ?
P2 C15 1.8248(18) . ?
P2 C21 1.8136(17) . ?
P3 C33 1.8100(18) . ?
P3 C39 1.8238(18) . ?
P3 C45 1.8345(18) . ?
P4 C46 1.8421(18) . ?
P4 C47 1.8182(18) . ?
P4 C53 1.8144(19) . ?
C1 C2 1.396(2) . ?
C1 C6 1.398(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(2) . ?
C7 C12 1.400(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(3) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.535(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.385(3) . ?
C15 C20 1.400(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(2) . ?
C21 C26 1.393(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.362(2) . ?
C29 C30 1.385(2) . ?
C31 C32 1.361(2) . ?
C33 C34 1.395(2) . ?
C33 C38 1.401(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.399(3) . ?
C39 C44 1.391(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(3) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.535(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.388(3) . ?
C47 C52 1.399(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.393(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.381(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.396(2) . ?
C53 C58 1.392(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.382(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.381(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.388(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.405(2) . ?
C59 C64 1.397(2) . ?
C59 B1 1.637(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.384(3) . ?
C61 C62 1.395(3) . ?
C61 C65 1.500(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(3) . ?
C63 C64 1.384(3) . ?
C63 C66 1.509(3) . ?
C64 H64 0.9500 . ?
C65 F1 1.330(4) . ?
C65 F2 1.334(3) . ?
C65 F3 1.307(3) . ?
C65 F2A 1.283(6) . ?
C65 F1A 1.326(5) . ?
C65 F3A 1.308(6) . ?
C66 F4 1.295(3) . ?
C66 F5 1.320(4) . ?
C66 F6 1.315(4) . ?
C67 C68 1.397(2) . ?
C67 C72 1.399(2) . ?
C67 B1 1.635(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.392(3) . ?
C69 C70 1.383(3) . ?
C69 C74 1.497(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.391(3) . ?
C71 C72 1.390(3) . ?
C71 C73 1.502(3) . ?
C72 H72 0.9500 . ?
C73 F7 1.326(2) . ?
C73 F8 1.330(3) . ?
C73 F9 1.321(3) . ?
C74 F10 1.302(2) . ?
C74 F11 1.300(3) . ?
C74 F12 1.304(3) . ?
C75 C76 1.400(2) . ?
C75 C80 1.403(3) . ?
C75 B1 1.637(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.395(2) . ?
C77 C78 1.381(3) . ?
C77 C81 1.493(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.392(3) . ?
C79 C80 1.392(2) . ?
C79 C82 1.498(3) . ?
C80 H80 0.9500 . ?
C81 F13 1.322(3) . ?
C81 F14 1.327(2) . ?
C81 F15 1.328(2) . ?
C82 F16 1.348(2) . ?
C82 F17 1.339(2) . ?
C82 F18 1.332(2) . ?
C83 C84 1.402(3) . ?
C83 C88 1.395(3) . ?
C83 B1 1.640(3) . ?
C84 H84 0.9500 . ?
C84 C85 1.391(3) . ?
C85 C86 1.386(3) . ?
C85 C90 1.495(3) . ?
C86 H86 0.9500 . ?
C86 C87 1.382(3) . ?
C87 C88 1.391(2) . ?
C87 C89 1.497(3) . ?
C88 H88 0.9500 . ?
C89 F22 1.293(2) . ?
C89 F23 1.349(2) . ?
C89 F24 1.330(3) . ?
C89 F24A 1.295(4) . ?
C89 F22A 1.349(4) . ?
C89 F23A 1.324(4) . ?
C90 F19 1.330(3) . ?
C90 F20 1.341(3) . ?
C90 F21 1.338(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
S2 Ni1 S1 94.911(17) . . ?
S2 Ni1 P1 162.73(2) . . ?
P1 Ni1 S1 91.593(18) . . ?
P2 Ni1 S1 161.64(2) . . ?
P2 Ni1 S2 91.672(17) . . ?
P2 Ni1 P1 87.043(18) . . ?
S7 Ni2 S8 94.988(18) . . ?
S7 Ni2 P4 160.67(2) . . ?
P3 Ni2 S7 92.021(19) . . ?
P3 Ni2 S8 161.66(2) . . ?
P3 Ni2 P4 86.834(19) . . ?
P4 Ni2 S8 91.996(18) . . ?
C28 S1 Ni1 100.45(6) . . ?
C27 S2 Ni1 100.71(5) . . ?
C29 S3 C28 95.90(8) . . ?
C29 S4 C27 95.69(8) . . ?
C30 S5 C32 95.74(8) . . ?
C30 S6 C31 95.99(8) . . ?
C32 S7 Ni2 100.54(6) . . ?
C31 S8 Ni2 100.27(6) . . ?
C1 P1 Ni1 111.16(6) . . ?
C1 P1 C7 106.51(8) . . ?
C1 P1 C13 105.75(8) . . ?
C7 P1 Ni1 120.04(6) . . ?
C7 P1 C13 103.04(8) . . ?
C13 P1 Ni1 109.21(6) . . ?
C14 P2 Ni1 108.80(6) . . ?
C15 P2 Ni1 108.89(6) . . ?
C15 P2 C14 105.17(8) . . ?
C21 P2 Ni1 123.26(5) . . ?
C21 P2 C14 107.66(8) . . ?
C21 P2 C15 101.55(8) . . ?
C33 P3 Ni2 122.12(6) . . ?
C33 P3 C39 104.23(8) . . ?
C33 P3 C45 108.47(8) . . ?
C39 P3 Ni2 109.08(6) . . ?
C39 P3 C45 102.55(8) . . ?
C45 P3 Ni2 108.62(6) . . ?
C46 P4 Ni2 109.25(6) . . ?
C47 P4 Ni2 120.66(6) . . ?
C47 P4 C46 105.00(8) . . ?
C53 P4 Ni2 108.83(6) . . ?
C53 P4 C46 104.99(8) . . ?
C53 P4 C47 107.01(8) . . ?
C2 C1 P1 119.99(13) . . ?
C2 C1 C6 119.39(17) . . ?
C6 C1 P1 120.62(14) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.23(17) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.98(19) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.28(19) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.22(19) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.88(19) . . ?
C5 C6 H6 120.1 . . ?
C8 C7 P1 122.96(14) . . ?
C8 C7 C12 119.55(16) . . ?
C12 C7 P1 117.45(13) . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.65(18) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.42(18) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.11(17) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.87(19) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.38(17) . . ?
C11 C12 H12 119.8 . . ?
P1 C13 H13A 110.0 . . ?
P1 C13 H13B 110.0 . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 P1 108.69(11) . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
P2 C14 H14A 110.5 . . ?
P2 C14 H14B 110.5 . . ?
C13 C14 P2 106.25(12) . . ?
C13 C14 H14A 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
C16 C15 P2 120.64(13) . . ?
C16 C15 C20 118.85(17) . . ?
C20 C15 P2 120.42(14) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.48(18) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.03(19) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.05(18) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.33(18) . . ?
C19 C20 H20 119.8 . . ?
C22 C21 P2 117.79(13) . . ?
C26 C21 P2 122.44(13) . . ?
C26 C21 C22 119.76(15) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.93(17) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.07(17) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.21(16) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.32(18) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 119.69(17) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
S2 C27 S4 120.91(9) . . ?
C28 C27 S2 122.26(12) . . ?
C28 C27 S4 116.81(12) . . ?
S1 C28 S3 121.99(9) . . ?
C27 C28 S1 121.65(13) . . ?
C27 C28 S3 116.22(12) . . ?
S4 C29 S3 115.37(9) . . ?
C30 C29 S3 121.81(13) . . ?
C30 C29 S4 122.82(13) . . ?
S5 C30 S6 115.18(9) . . ?
C29 C30 S5 122.39(13) . . ?
C29 C30 S6 122.43(13) . . ?
S8 C31 S6 122.00(10) . . ?
C32 C31 S6 116.12(12) . . ?
C32 C31 S8 121.79(13) . . ?
S7 C32 S5 120.76(10) . . ?
C31 C32 S5 116.94(13) . . ?
C31 C32 S7 122.29(12) . . ?
C34 C33 P3 121.82(14) . . ?
C34 C33 C38 119.30(17) . . ?
C38 C33 P3 118.79(14) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.01(17) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.41(18) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.02(18) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.00(18) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.24(18) . . ?
C37 C38 H38 119.9 . . ?
C40 C39 P3 120.69(14) . . ?
C44 C39 P3 120.49(13) . . ?
C44 C39 C40 118.70(17) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.46(19) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.21(19) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.87(19) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.38(19) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 C43 120.34(17) . . ?
C39 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
P3 C45 H45A 110.6 . . ?
P3 C45 H45B 110.6 . . ?
H45A C45 H45B 108.8 . . ?
C46 C45 P3 105.52(12) . . ?
C46 C45 H45A 110.6 . . ?
C46 C45 H45B 110.6 . . ?
P4 C46 H46A 110.1 . . ?
P4 C46 H46B 110.1 . . ?
C45 C46 P4 108.18(11) . . ?
C45 C46 H46A 110.1 . . ?
C45 C46 H46B 110.1 . . ?
H46A C46 H46B 108.4 . . ?
C48 C47 P4 121.84(15) . . ?
C48 C47 C52 119.51(18) . . ?
C52 C47 P4 118.65(15) . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.1(2) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.3(2) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.9(2) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.5(2) . . ?
C52 C51 H51 119.8 . . ?
C47 C52 H52 120.1 . . ?
C51 C52 C47 119.8(2) . . ?
C51 C52 H52 120.1 . . ?
C54 C53 P4 120.86(14) . . ?
C58 C53 P4 119.56(13) . . ?
C58 C53 C54 119.58(17) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.78(18) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.25(19) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.12(19) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.21(18) . . ?
C58 C57 H57 119.9 . . ?
C53 C58 H58 120.0 . . ?
C57 C58 C53 120.05(17) . . ?
C57 C58 H58 120.0 . . ?
C60 C59 B1 121.33(16) . . ?
C64 C59 C60 115.45(17) . . ?
C64 C59 B1 122.92(15) . . ?
C59 C60 H60 118.8 . . ?
C61 C60 C59 122.35(17) . . ?
C61 C60 H60 118.8 . . ?
C60 C61 C62 121.20(17) . . ?
C60 C61 C65 119.40(17) . . ?
C62 C61 C65 119.39(18) . . ?
C61 C62 H62 121.4 . . ?
C63 C62 C61 117.10(19) . . ?
C63 C62 H62 121.4 . . ?
C62 C63 C66 119.01(19) . . ?
C64 C63 C62 121.38(18) . . ?
C64 C63 C66 119.51(18) . . ?
C59 C64 H64 118.8 . . ?
C63 C64 C59 122.49(17) . . ?
C63 C64 H64 118.8 . . ?
F1 C65 C61 112.6(3) . . ?
F1 C65 F2 101.9(3) . . ?
F2 C65 C61 111.6(2) . . ?
F3 C65 C61 114.6(2) . . ?
F3 C65 F1 107.8(4) . . ?
F3 C65 F2 107.5(3) . . ?
F2A C65 C61 115.4(5) . . ?
F2A C65 F1A 96.8(6) . . ?
F2A C65 F3A 117.2(8) . . ?
F1A C65 C61 112.0(4) . . ?
F3A C65 C61 111.4(4) . . ?
F3A C65 F1A 102.2(7) . . ?
F4 C66 C63 114.54(19) . . ?
F4 C66 F5 108.6(3) . . ?
F4 C66 F6 106.2(3) . . ?
F5 C66 C63 111.9(2) . . ?
F6 C66 C63 112.2(2) . . ?
F6 C66 F5 102.5(3) . . ?
C68 C67 C72 115.69(16) . . ?
C68 C67 B1 120.92(15) . . ?
C72 C67 B1 123.29(15) . . ?
C67 C68 H68 118.8 . . ?
C69 C68 C67 122.31(17) . . ?
C69 C68 H68 118.8 . . ?
C68 C69 C74 117.98(17) . . ?
C70 C69 C68 121.06(16) . . ?
C70 C69 C74 120.90(17) . . ?
C69 C70 H70 121.2 . . ?
C69 C70 C71 117.64(17) . . ?
C71 C70 H70 121.2 . . ?
C70 C71 C73 119.34(17) . . ?
C72 C71 C70 121.03(17) . . ?
C72 C71 C73 119.62(17) . . ?
C67 C72 H72 118.9 . . ?
C71 C72 C67 122.24(16) . . ?
C71 C72 H72 118.9 . . ?
F7 C73 C71 112.95(17) . . ?
F7 C73 F8 105.35(18) . . ?
F8 C73 C71 112.16(19) . . ?
F9 C73 C71 112.26(17) . . ?
F9 C73 F7 108.2(2) . . ?
F9 C73 F8 105.45(19) . . ?
F10 C74 C69 114.53(18) . . ?
F10 C74 F12 106.6(2) . . ?
F11 C74 C69 113.44(18) . . ?
F11 C74 F10 106.0(2) . . ?
F11 C74 F12 103.3(2) . . ?
F12 C74 C69 112.03(17) . . ?
C76 C75 C80 115.91(16) . . ?
C76 C75 B1 121.41(16) . . ?
C80 C75 B1 122.26(15) . . ?
C75 C76 H76 119.0 . . ?
C77 C76 C75 121.98(17) . . ?
C77 C76 H76 119.0 . . ?
C76 C77 C81 118.59(17) . . ?
C78 C77 C76 121.15(17) . . ?
C78 C77 C81 120.23(16) . . ?
C77 C78 H78 121.0 . . ?
C77 C78 C79 118.02(17) . . ?
C79 C78 H78 121.0 . . ?
C78 C79 C80 120.72(18) . . ?
C78 C79 C82 119.56(17) . . ?
C80 C79 C82 119.63(17) . . ?
C75 C80 H80 118.9 . . ?
C79 C80 C75 122.17(17) . . ?
C79 C80 H80 118.9 . . ?
F13 C81 C77 113.07(16) . . ?
F13 C81 F14 106.0(2) . . ?
F13 C81 F15 105.33(18) . . ?
F14 C81 C77 112.75(16) . . ?
F14 C81 F15 105.26(16) . . ?
F15 C81 C77 113.66(17) . . ?
F16 C82 C79 111.90(17) . . ?
F17 C82 C79 112.87(18) . . ?
F17 C82 F16 105.42(16) . . ?
F18 C82 C79 113.44(16) . . ?
F18 C82 F16 105.12(18) . . ?
F18 C82 F17 107.47(18) . . ?
C84 C83 B1 120.36(16) . . ?
C88 C83 C84 115.95(16) . . ?
C88 C83 B1 123.42(16) . . ?
C83 C84 H84 118.9 . . ?
C85 C84 C83 122.15(18) . . ?
C85 C84 H84 118.9 . . ?
C84 C85 C90 120.64(19) . . ?
C86 C85 C84 120.75(19) . . ?
C86 C85 C90 118.54(18) . . ?
C85 C86 H86 121.0 . . ?
C87 C86 C85 117.98(18) . . ?
C87 C86 H86 121.0 . . ?
C86 C87 C88 121.19(19) . . ?
C86 C87 C89 119.51(17) . . ?
C88 C87 C89 119.29(18) . . ?
C83 C88 H88 119.0 . . ?
C87 C88 C83 121.96(18) . . ?
C87 C88 H88 119.0 . . ?
F22 C89 C87 112.7(2) . . ?
F22 C89 F23 105.2(2) . . ?
F22 C89 F24 110.9(3) . . ?
F23 C89 C87 111.98(18) . . ?
F24 C89 C87 114.09(17) . . ?
F24 C89 F23 101.1(2) . . ?
F24A C89 C87 130.5(4) . . ?
F24A C89 F22A 102.3(4) . . ?
F24A C89 F23A 104.0(4) . . ?
F22A C89 C87 104.5(4) . . ?
F23A C89 C87 111.4(5) . . ?
F23A C89 F22A 99.7(4) . . ?
F19 C90 C85 113.54(17) . . ?
F19 C90 F20 105.9(2) . . ?
F19 C90 F21 106.08(18) . . ?
F20 C90 C85 111.81(18) . . ?
F21 C90 C85 112.7(2) . . ?
F21 C90 F20 106.22(19) . . ?
C59 B1 C83 112.03(15) . . ?
C67 B1 C59 104.76(14) . . ?
C67 B1 C75 112.98(15) . . ?
C67 B1 C83 112.02(14) . . ?
C75 B1 C59 111.87(14) . . ?
C75 B1 C83 103.42(14) . . ?

_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 0.500 1.000 0.000 664.0 149.9 ?

_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_0792_jiaze__0m
_database_code_depnum_ccdc_archive 'CCDC 1950302'
loop_
_audit_author_name
_audit_author_address
'Alex Filatov'
;University of Chicago
United States of America
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2019-12-04 downloaded from the CCDC.
;
_audit_creation_date             2019-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H68 O4 S8 Sn2, 2(C32 H12 B F24)'
_chemical_formula_sum            'C102 H92 B2 F48 O4 S8 Sn2'
_chemical_formula_weight         2809.23
_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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   12.9111(17)
_cell_length_b                   15.863(2)
_cell_length_c                   16.368(2)
_cell_angle_alpha                88.537(3)
_cell_angle_beta                 88.979(3)
_cell_angle_gamma                69.195(3)
_cell_volume                     3132.5(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0926 before and 0.0675 after correction. 
The Ratio of minimum to maximum transmission is 0.8451.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1406
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1152
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32479
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.199
_diffrn_reflns_theta_max         25.199
_diffrn_reflns_theta_min         2.179
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            CMOS
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_type              'INCOATEC ImuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7626
_reflns_number_total             11153
_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 V.8.35A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v.2015.9-0 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V.8.35A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    
;
OLEX2: a complete structure solution, refinement and analysis program 
Dolomanov et al., 2009

Mercury: visualization and analysis of crystal structures
Macrae, et al., 2006

O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann.
J. Appl. Cryst. (2009). 42, 339-341;

C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst. (2006). 39, 453-457.
;
_computing_publication_material  
;
 APEX3 v.2015.5-2 (Bruker AXS Inc., 2015)
 OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'XL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'XT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         1.397
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         11153
_refine_ls_number_restraints     487
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0977
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+40.6801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2241
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12-C13
 1.45 with sigma of 0.02
 C15-C14
 1.55 with sigma of 0.02
 C15A-C14A
 1.54 with sigma of 0.02
 F15A-C42
 1.34 with sigma of 0.02
 F4-C35
 1.34 with sigma of 0.02
 F5A-C35A = F4A-C35A = F6A-C35A
 1.34 with sigma of 0.02
 F14-C42
 1.34 with sigma of 0.02
 F13A-C42
 1.34 with sigma of 0.02
 Sn1-C12 \\sim Sn1-C4
 with sigma of 0.02
 C13-C14 \\sim C12-C13
 with sigma of 0.02
 C12-C13 \\sim C5-C4
 with sigma of 0.02
 C13-C14 \\sim C5-C6
 with sigma of 0.02
 C7-C6 \\sim C15-C14
 with sigma of 0.02
 Sn1-C12A \\sim Sn1-C12
 with sigma of 0.02
 C13A-C12A \\sim C12-C13
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C15-C14 \\sim C15A-C14A
 with sigma of 0.02
 F13-C42 \\sim F13A-C42 \\sim F15-C42 \\sim F15A-C42 \\sim F14-C42 \\sim
F14A-C42
 with sigma of 0.02
 F4-C35 \\sim F5-C35 \\sim F6-C35
 with sigma of 0.02
 F4A-C35A \\sim F6A-C35A \\sim F5A-C35A
 with sigma of 0.02
 F13-F15 \\sim F15-F14 \\sim F13-F14
 with sigma of 0.02
 F14A-C42 \\sim F15A-C42 \\sim F13A-C42
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F4 \\sim F5 \\sim F6 \\sim C35 \\sim F4 \\sim F5 \\sim F6 \\sim C35A \\sim F4A
\\sim F5A \\sim F6A \\sim C35A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C12 \\sim C13 \\sim C14 \\sim C15 \\sim C12A \\sim C13A \\sim C14A \\sim C15A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O2 \\sim C16 \\sim C18 \\sim C19 \\sim C17A \\sim C17: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(F13A) = Uanis(F13)
Uanis(C35) = Uanis(C35A)
Uanis(C12A) = Uanis(C12)
Uanis(C15) = Uanis(C15A)
Uanis(F14A) = Uanis(F15)
Uanis(F14) = Uanis(F13A)
Uanis(F13) = Uanis(F15A)
Uanis(C14) = Uanis(C14A)
4. Rigid body (RIGU) restrains
 C42, F13, F14, F15, F13A, F14A, F15A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F4, F5, F6, C35, F4, F5, F6, C35A, F4A, F5A, F6A, C35A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, C14, C15, C12A, C13A, C14A, C15A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, C16, C18, C19, C17A, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C8, C9, C10, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C14A)=
 Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=
 Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(C35A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(2)
 Sof(C35)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(3)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(3)
 Sof(H16C)=Sof(H16D)=Sof(H18C)=Sof(H18D)=Sof(C17A)=Sof(H17C)=Sof(H17D)=1-FVAR(4)
 Sof(H16A)=Sof(H16B)=Sof(H18A)=Sof(H18B)=Sof(C17)=Sof(H17A)=Sof(H17B)=FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C11(H11A,H11B), C16(H16A,H16B), C16(H16C,H16D), C18(H18A,H18B),
 C18(H18C,H18D), C17(H17A,H17B), C17A(H17C,H17D), C19(H19A,H19B), C12(H12A,
 H12B), C13(H13A,H13B), C14(H14A,H14B), C12A(H12C,H12D), C13A(H13C,H13D),
 C14A(H14C,H14D)
6.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C23(H23), C25(H25), C29(H29), C31(H31), C33(H33), C37(H37),
 C39(H39), C41(H41), C45(H45), C47(H47), C49(H49)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C15A(H15D,H15E,H15F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.19721(5) 0.74823(5) 0.21847(4) 0.0351(2) Uani 1 1 d D . . . .
S1 S 0.2849(2) 0.77166(16) 0.34689(17) 0.0393(6) Uani 1 1 d . . . . .
S2 S 0.28751(19) 0.58070(15) 0.24907(15) 0.0327(5) Uani 1 1 d . . . . .
S3 S 0.42819(18) 0.48359(14) 0.38615(15) 0.0294(5) Uani 1 1 d . . . . .
S4 S 0.4213(2) 0.64197(15) 0.46890(16) 0.0364(6) Uani 1 1 d . . . . .
O1 O 0.1394(5) 0.9221(4) 0.2377(4) 0.0418(16) Uani 1 1 d . U . . .
O2 O 0.1399(6) 0.6384(5) 0.1064(4) 0.0468(17) Uani 1 1 d . U . . .
C1 C 0.3535(7) 0.5839(6) 0.3370(6) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.3513(7) 0.6607(6) 0.3786(6) 0.029(2) Uani 1 1 d . . . . .
C3 C 0.4658(7) 0.5273(6) 0.4681(6) 0.031(2) Uani 1 1 d . . . . .
C4 C 0.0251(6) 0.7797(7) 0.2411(6) 0.037(2) Uani 1 1 d D . . . .
H4A H 0.011433 0.722606 0.250487 0.045 Uiso 1 1 calc R . . . .
H4B H 0.004815 0.814348 0.292106 0.045 Uiso 1 1 calc R . . . .
C5 C -0.0503(7) 0.8330(8) 0.1739(6) 0.048(3) Uani 1 1 d D . . . .
H5A H -0.029715 0.885928 0.158961 0.058 Uiso 1 1 calc R . . . .
H5B H -0.038098 0.794952 0.125139 0.058 Uiso 1 1 calc R . . . .
C6 C -0.1710(9) 0.8653(9) 0.1963(8) 0.066(4) Uani 1 1 d D . . . .
H6A H -0.184832 0.910288 0.239886 0.079 Uiso 1 1 calc R . . . .
H6B H -0.214345 0.896307 0.148052 0.079 Uiso 1 1 calc R . . . .
C7 C -0.2124(11) 0.7932(11) 0.2251(9) 0.087(5) Uani 1 1 d D . . . .
H7A H -0.187302 0.742841 0.187213 0.130 Uiso 1 1 calc GR . . . .
H7B H -0.293560 0.817297 0.227164 0.130 Uiso 1 1 calc GR . . . .
H7C H -0.183574 0.771854 0.279727 0.130 Uiso 1 1 calc GR . . . .
C8 C 0.0568(9) 0.9746(8) 0.2958(8) 0.058(3) Uani 1 1 d . U . . .
H8A H 0.079327 0.953882 0.352494 0.070 Uiso 1 1 calc R . . . .
H8B H -0.015937 0.969282 0.285625 0.070 Uiso 1 1 calc R . . . .
C9 C 0.0506(10) 1.0724(8) 0.2821(9) 0.071(4) Uani 1 1 d . U . . .
H9A H -0.005422 1.104015 0.240533 0.085 Uiso 1 1 calc R . . . .
H9B H 0.032496 1.106292 0.333576 0.085 Uiso 1 1 calc R . . . .
C10 C 0.1622(11) 1.0616(8) 0.2534(10) 0.074(4) Uani 1 1 d . U . . .
H10A H 0.209706 1.062658 0.299888 0.089 Uiso 1 1 calc R . . . .
H10B H 0.160063 1.110816 0.214293 0.089 Uiso 1 1 calc R . . . .
C11 C 0.2062(10) 0.9727(7) 0.2126(9) 0.061(3) Uani 1 1 d . U . . .
H11A H 0.203447 0.981540 0.152491 0.074 Uiso 1 1 calc R . . . .
H11B H 0.284130 0.940133 0.228436 0.074 Uiso 1 1 calc R . . . .
C16 C 0.0700(9) 0.5887(8) 0.1269(7) 0.053(3) Uani 1 1 d . U . . .
H16A H -0.002958 0.616005 0.100377 0.064 Uiso 0.68(2) 1 calc R . P A 1
H16B H 0.058598 0.586825 0.186829 0.064 Uiso 0.68(2) 1 calc R . P A 1
H16C H -0.005840 0.630231 0.139847 0.064 Uiso 0.32(2) 1 calc R . P A 2
H16D H 0.099146 0.548913 0.175217 0.064 Uiso 0.32(2) 1 calc R . P A 2
C18 C 0.1846(13) 0.5139(10) 0.0200(9) 0.082(4) Uani 1 1 d . U . . .
H18A H 0.133783 0.525644 -0.026937 0.099 Uiso 0.68(2) 1 calc R . P A 1
H18B H 0.252549 0.461854 0.007592 0.099 Uiso 0.68(2) 1 calc R . P A 1
H18C H 0.237369 0.459914 0.047788 0.099 Uiso 0.32(2) 1 calc R . P A 2
H18D H 0.188930 0.503411 -0.039500 0.099 Uiso 0.32(2) 1 calc R . P A 2
C17 C 0.1303(16) 0.4963(12) 0.0958(13) 0.060(5) Uani 0.68(2) 1 d . U P A 1
H17A H 0.185831 0.459423 0.135670 0.072 Uiso 0.68(2) 1 calc R . P A 1
H17B H 0.078384 0.465006 0.083889 0.072 Uiso 0.68(2) 1 calc R . P A 1
C17A C 0.069(4) 0.531(3) 0.051(3) 0.061(7) Uani 0.32(2) 1 d . U P A 2
H17C H 0.056826 0.474736 0.067110 0.073 Uiso 0.32(2) 1 calc R . P A 2
H17D H 0.012188 0.565747 0.011006 0.073 Uiso 0.32(2) 1 calc R . P A 2
C19 C 0.2122(10) 0.5956(8) 0.0379(7) 0.055(3) Uani 1 1 d . U . . .
H19A H 0.291075 0.578223 0.052902 0.066 Uiso 1 1 calc R . . . .
H19B H 0.197661 0.637012 -0.010340 0.066 Uiso 1 1 calc R . . . .
C12 C 0.2768(17) 0.778(3) 0.1120(17) 0.059(4) Uani 0.540(16) 1 d D U P B 1
H12A H 0.270701 0.737583 0.068298 0.070 Uiso 0.540(16) 1 calc R . P B 1
H12B H 0.233815 0.840204 0.094170 0.070 Uiso 0.540(16) 1 calc R . P B 1
C13 C 0.3948(16) 0.7690(18) 0.116(2) 0.091(7) Uani 0.540(16) 1 d D U P B 1
H13A H 0.416139 0.787451 0.062223 0.109 Uiso 0.540(16) 1 calc R . P B 1
H13B H 0.399770 0.813338 0.156104 0.109 Uiso 0.540(16) 1 calc R . P B 1
C14 C 0.4787(17) 0.6809(18) 0.139(2) 0.089(6) Uani 0.540(16) 1 d D U P B 1
H14A H 0.470301 0.635680 0.101315 0.107 Uiso 0.540(16) 1 calc R . P B 1
H14B H 0.460519 0.664462 0.194432 0.107 Uiso 0.540(16) 1 calc R . P B 1
C15 C 0.600(2) 0.671(5) 0.137(5) 0.077(6) Uani 0.540(16) 1 d D U P B 1
H15A H 0.620554 0.686750 0.082750 0.116 Uiso 0.540(16) 1 calc GR . P B 1
H15B H 0.645763 0.608824 0.151629 0.116 Uiso 0.540(16) 1 calc GR . P B 1
H15C H 0.611962 0.711873 0.177318 0.116 Uiso 0.540(16) 1 calc GR . P B 1
C12A C 0.303(2) 0.762(4) 0.123(2) 0.059(4) Uani 0.460(16) 1 d D U P B 2
H12C H 0.296143 0.727719 0.074764 0.070 Uiso 0.460(16) 1 calc R . P B 2
H12D H 0.282874 0.826093 0.106208 0.070 Uiso 0.460(16) 1 calc R . P B 2
C13A C 0.421(2) 0.726(2) 0.153(2) 0.090(7) Uani 0.460(16) 1 d D U P B 2
H13C H 0.422828 0.758084 0.203341 0.108 Uiso 0.460(16) 1 calc R . P B 2
H13D H 0.437702 0.661668 0.168658 0.108 Uiso 0.460(16) 1 calc R . P B 2
C14A C 0.512(2) 0.730(2) 0.099(2) 0.089(6) Uani 0.460(16) 1 d D U P B 2
H14C H 0.507064 0.793847 0.092864 0.107 Uiso 0.460(16) 1 calc R . P B 2
H14D H 0.503753 0.708598 0.044190 0.107 Uiso 0.460(16) 1 calc R . P B 2
C15A C 0.625(3) 0.674(6) 0.133(6) 0.077(6) Uani 0.460(16) 1 d D U P B 2
H15D H 0.683236 0.681508 0.097091 0.116 Uiso 0.460(16) 1 calc GR . P B 2
H15E H 0.632761 0.610094 0.134680 0.116 Uiso 0.460(16) 1 calc GR . P B 2
H15F H 0.632606 0.693428 0.187833 0.116 Uiso 0.460(16) 1 calc GR . P B 2
C20 C 0.5788(6) 0.7171(5) 0.6903(5) 0.0223(18) Uani 1 1 d . . . . .
C21 C 0.5694(7) 0.6647(6) 0.7577(5) 0.0251(19) Uani 1 1 d . . . . .
H21 H 0.634181 0.633289 0.788212 0.030 Uiso 1 1 calc R . . . .
C22 C 0.4702(7) 0.6561(6) 0.7826(6) 0.030(2) Uani 1 1 d . . . . .
C23 C 0.3756(8) 0.6979(7) 0.7391(6) 0.044(3) Uani 1 1 d . . . . .
H23 H 0.307292 0.692382 0.755524 0.053 Uiso 1 1 calc R . . . .
C24 C 0.3825(7) 0.7496(6) 0.6690(6) 0.032(2) Uani 1 1 d . . . . .
C25 C 0.4806(7) 0.7573(6) 0.6465(5) 0.028(2) Uani 1 1 d . . . . .
H25 H 0.482776 0.791703 0.598591 0.033 Uiso 1 1 calc R . . . .
C26 C 0.4611(8) 0.6032(8) 0.8587(7) 0.049(3) Uani 1 1 d . . . . .
C27 C 0.2767(8) 0.7987(8) 0.6252(7) 0.051(3) Uani 1 1 d . . . . .
C28 C 0.6850(7) 0.8194(5) 0.6149(6) 0.0251(19) Uani 1 1 d . . . . .
C29 C 0.6015(7) 0.9005(5) 0.6341(5) 0.0250(19) Uani 1 1 d . . . . .
H29 H 0.545648 0.899945 0.672452 0.030 Uiso 1 1 calc R . . . .
C30 C 0.5974(7) 0.9834(6) 0.5983(6) 0.034(2) Uani 1 1 d . . . . .
C31 C 0.6794(8) 0.9870(6) 0.5455(7) 0.040(3) Uani 1 1 d . . . . .
H31 H 0.677525 1.042929 0.522081 0.048 Uiso 1 1 calc R . . . .
C32 C 0.7655(8) 0.9070(6) 0.5269(7) 0.042(3) Uani 1 1 d . . . . .
C33 C 0.7674(7) 0.8256(6) 0.5611(6) 0.030(2) Uani 1 1 d . . . . .
H33 H 0.826945 0.772030 0.547469 0.037 Uiso 1 1 calc R . . . .
C34 C 0.5071(8) 1.0663(6) 0.6227(7) 0.040(2) Uani 1 1 d . . . . .
C36 C 0.7826(7) 0.7120(6) 0.7339(5) 0.0251(19) Uani 1 1 d . . . . .
C37 C 0.7444(7) 0.7478(6) 0.8108(6) 0.034(2) Uani 1 1 d . . . . .
H37 H 0.666734 0.773862 0.819874 0.041 Uiso 1 1 calc R . . . .
C38 C 0.8138(8) 0.7472(7) 0.8739(6) 0.039(2) Uani 1 1 d . . . . .
C39 C 0.9289(8) 0.7099(7) 0.8629(6) 0.038(2) Uani 1 1 d . . . . .
H39 H 0.977898 0.708815 0.905886 0.045 Uiso 1 1 calc R . . . .
C40 C 0.9681(7) 0.6752(6) 0.7882(6) 0.031(2) Uani 1 1 d . . . . .
C41 C 0.8980(6) 0.6758(6) 0.7247(5) 0.0248(19) Uani 1 1 d . . . . .
H41 H 0.929004 0.651111 0.673748 0.030 Uiso 1 1 calc R . . . .
C42 C 0.7710(8) 0.7853(8) 0.9523(7) 0.072(3) Uani 1 1 d D U . . .
C43 C 1.0916(8) 0.6276(9) 0.7791(7) 0.049(3) Uani 1 1 d . . . . .
C44 C 0.7432(6) 0.6416(5) 0.5900(5) 0.0193(18) Uani 1 1 d . . . . .
C45 C 0.7039(6) 0.6565(6) 0.5107(5) 0.025(2) Uani 1 1 d . . . . .
H45 H 0.653212 0.714655 0.496087 0.030 Uiso 1 1 calc R . . . .
C46 C 0.7349(7) 0.5907(5) 0.4513(6) 0.027(2) Uani 1 1 d . . . . .
C47 C 0.8122(7) 0.5044(6) 0.4708(6) 0.030(2) Uani 1 1 d . . . . .
H47 H 0.835387 0.458400 0.431241 0.036 Uiso 1 1 calc R . . . .
C48 C 0.8526(7) 0.4892(5) 0.5489(5) 0.0233(19) Uani 1 1 d . . . . .
C49 C 0.8181(6) 0.5550(5) 0.6077(5) 0.0215(18) Uani 1 1 d . . . . .
H49 H 0.846106 0.540809 0.661581 0.026 Uiso 1 1 calc R . . . .
C50 C 0.9365(7) 0.3969(6) 0.5686(6) 0.029(2) Uani 1 1 d . . . . .
C51 C 0.6924(8) 0.6095(6) 0.3651(6) 0.037(2) Uani 1 1 d . . . . .
B1 B 0.6978(7) 0.7220(6) 0.6577(6) 0.022(2) Uani 1 1 d . . . . .
F1 F 0.4090(4) 1.0572(4) 0.6339(4) 0.0587(18) Uani 1 1 d . . . . .
F2 F 0.4907(6) 1.1347(4) 0.5662(4) 0.0659(19) Uani 1 1 d . . . . .
F3 F 0.5273(5) 1.1019(4) 0.6914(4) 0.0592(18) Uani 1 1 d . . . . .
F7 F 0.2090(6) 0.8669(6) 0.6661(5) 0.106(4) Uani 1 1 d . . . . .
F8 F 0.2171(6) 0.7448(6) 0.6117(6) 0.101(3) Uani 1 1 d . . . . .
F9 F 0.2928(4) 0.8283(3) 0.5509(3) 0.0397(13) Uani 1 1 d . . . . .
F10 F 0.4387(7) 0.5314(5) 0.8413(5) 0.083(2) Uani 1 1 d . . . . .
F11 F 0.3807(5) 0.6521(5) 0.9083(4) 0.084(3) Uani 1 1 d . . . . .
F12 F 0.5546(5) 0.5747(5) 0.9015(4) 0.0625(19) Uani 1 1 d . . . . .
F16 F 1.1263(4) 0.6297(5) 0.7009(4) 0.0537(17) Uani 1 1 d . . . . .
F17 F 1.1480(5) 0.6675(6) 0.8222(4) 0.077(2) Uani 1 1 d . . . . .
F18 F 1.1273(5) 0.5431(5) 0.8032(5) 0.083(2) Uani 1 1 d . . . . .
F19 F 0.6141(5) 0.6902(4) 0.3559(3) 0.0508(16) Uani 1 1 d . . . . .
F20 F 0.6507(5) 0.5484(4) 0.3413(3) 0.0463(14) Uani 1 1 d . . . . .
F21 F 0.7749(5) 0.6046(4) 0.3122(3) 0.0497(15) Uani 1 1 d . . . . .
F22 F 0.8902(4) 0.3338(3) 0.5806(3) 0.0381(13) Uani 1 1 d . . . . .
F23 F 1.0105(4) 0.3670(3) 0.5081(4) 0.0450(15) Uani 1 1 d . . . . .
F24 F 0.9944(4) 0.3956(3) 0.6352(4) 0.0449(14) Uani 1 1 d . . . . .
C35 C 0.850(2) 0.9126(12) 0.4638(15) 0.056(3) Uani 0.50(2) 1 d D U P C 1
F4 F 0.8096(15) 0.9678(12) 0.4015(11) 0.074(5) Uani 0.50(2) 1 d D U P C 1
F5 F 0.921(2) 0.939(3) 0.4999(17) 0.119(8) Uani 0.50(2) 1 d D U P C 1
F6 F 0.901(2) 0.8364(10) 0.4302(15) 0.092(8) Uani 0.50(2) 1 d D U P C 1
C35A C 0.860(2) 0.9119(11) 0.4790(15) 0.056(3) Uani 0.50(2) 1 d D U P C 2
F4A F 0.9571(12) 0.8486(11) 0.4940(15) 0.082(6) Uani 0.50(2) 1 d D U P C 2
F5A F 0.842(2) 0.905(2) 0.4002(12) 0.112(8) Uani 0.50(2) 1 d D U P C 2
F6A F 0.8842(14) 0.9863(9) 0.4859(14) 0.059(5) Uani 0.50(2) 1 d D U P C 2
F13 F 0.6652(10) 0.8059(12) 0.9706(14) 0.072(2) Uani 0.532(14) 1 d D U P D 1
F14 F 0.7998(12) 0.8527(10) 0.9779(9) 0.072(2) Uani 0.532(14) 1 d D U P D 1
F15 F 0.8173(13) 0.7206(10) 1.0139(9) 0.087(3) Uani 0.532(14) 1 d D U P D 1
F13A F 0.6696(12) 0.7825(16) 0.9654(16) 0.072(2) Uani 0.468(14) 1 d D U P D 2
F14A F 0.7461(18) 0.8787(10) 0.9442(11) 0.087(3) Uani 0.468(14) 1 d D U P D 2
F15A F 0.8332(12) 0.7604(14) 1.0186(8) 0.072(2) Uani 0.468(14) 1 d D U P D 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 S1 2.502(3) . ?
Sn1 S2 2.535(2) . ?
Sn1 O1 2.614(6) . ?
Sn1 O2 2.842(7) . ?
Sn1 C4 2.125(8) . ?
Sn1 C12 2.132(14) . ?
Sn1 C12A 2.120(14) . ?
S1 C2 1.732(8) . ?
S2 C1 1.696(10) . ?
S3 C1 1.727(9) . ?
S3 C3 1.681(9) . ?
S4 C2 1.711(9) . ?
S4 C3 1.703(9) . ?
O1 C8 1.452(13) . ?
O1 C11 1.421(11) . ?
O2 C16 1.424(12) . ?
O2 C19 1.464(13) . ?
C1 C2 1.402(12) . ?
C3 C3 1.436(18) 2_666 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.510(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.499(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.488(14) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.535(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.460(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.491(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.49(2) . ?
C16 C17A 1.56(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C17 1.48(2) . ?
C18 C17A 1.50(4) . ?
C18 C19 1.498(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.484(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.474(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.518(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C13A 1.502(16) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A C14A 1.480(16) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.522(15) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C20 C21 1.393(11) . ?
C20 C25 1.401(11) . ?
C20 B1 1.645(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(11) . ?
C22 C23 1.367(13) . ?
C22 C26 1.511(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.413(13) . ?
C24 C25 1.359(11) . ?
C24 C27 1.496(13) . ?
C25 H25 0.9500 . ?
C26 F10 1.311(13) . ?
C26 F11 1.330(12) . ?
C26 F12 1.333(12) . ?
C27 F7 1.314(14) . ?
C27 F8 1.362(13) . ?
C27 F9 1.332(12) . ?
C28 C29 1.393(11) . ?
C28 C33 1.397(11) . ?
C28 B1 1.635(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.409(12) . ?
C30 C31 1.370(13) . ?
C30 C34 1.473(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(13) . ?
C32 C33 1.387(12) . ?
C32 C35 1.51(3) . ?
C32 C35A 1.46(3) . ?
C33 H33 0.9500 . ?
C34 F1 1.333(11) . ?
C34 F2 1.367(11) . ?
C34 F3 1.340(12) . ?
C36 C37 1.403(13) . ?
C36 C41 1.400(11) . ?
C36 B1 1.641(13) . ?
C37 H37 0.9500 . ?
C37 C38 1.375(13) . ?
C38 C39 1.400(13) . ?
C38 C42 1.448(15) . ?
C39 H39 0.9500 . ?
C39 C40 1.367(13) . ?
C40 C41 1.389(12) . ?
C40 C43 1.509(13) . ?
C41 H41 0.9500 . ?
C42 F13 1.318(13) . ?
C42 F14 1.329(11) . ?
C42 F15 1.400(13) . ?
C42 F13A 1.339(11) . ?
C42 F14A 1.403(13) . ?
C42 F15A 1.328(11) . ?
C43 F16 1.353(12) . ?
C43 F17 1.341(12) . ?
C43 F18 1.305(13) . ?
C44 C45 1.386(12) . ?
C44 C49 1.397(11) . ?
C44 B1 1.648(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(12) . ?
C46 C47 1.411(11) . ?
C46 C51 1.508(13) . ?
C47 H47 0.9500 . ?
C47 C48 1.373(12) . ?
C48 C49 1.385(12) . ?
C48 C50 1.511(11) . ?
C49 H49 0.9500 . ?
C50 F22 1.345(10) . ?
C50 F23 1.336(10) . ?
C50 F24 1.329(10) . ?
C51 F19 1.326(10) . ?
C51 F20 1.334(11) . ?
C51 F21 1.343(11) . ?
C35 F4 1.314(14) . ?
C35 F5 1.291(18) . ?
C35 F6 1.286(18) . ?
C35A F4A 1.324(14) . ?
C35A F5A 1.327(14) . ?
C35A F6A 1.333(14) . ?

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
S1 Sn1 S2 86.51(8) . . ?
S1 Sn1 O1 72.37(16) . . ?
S1 Sn1 O2 152.64(15) . . ?
S2 Sn1 O1 158.87(17) . . ?
S2 Sn1 O2 66.41(15) . . ?
O1 Sn1 O2 134.6(2) . . ?
C4 Sn1 S1 108.5(3) . . ?
C4 Sn1 S2 105.7(3) . . ?
C4 Sn1 O1 81.1(3) . . ?
C4 Sn1 O2 76.9(3) . . ?
C4 Sn1 C12 128.6(7) . . ?
C12 Sn1 S1 111.9(11) . . ?
C12 Sn1 S2 107.1(12) . . ?
C12 Sn1 O1 82.2(14) . . ?
C12 Sn1 O2 81.3(13) . . ?
C12A Sn1 S1 105.0(13) . . ?
C12A Sn1 S2 99.4(15) . . ?
C12A Sn1 O1 87.1(17) . . ?
C12A Sn1 O2 84.2(17) . . ?
C12A Sn1 C4 138.9(8) . . ?
C2 S1 Sn1 100.2(3) . . ?
C1 S2 Sn1 99.9(3) . . ?
C3 S3 C1 97.9(4) . . ?
C3 S4 C2 96.7(4) . . ?
C8 O1 Sn1 125.1(6) . . ?
C11 O1 Sn1 123.7(6) . . ?
C11 O1 C8 108.5(8) . . ?
C16 O2 Sn1 123.5(6) . . ?
C16 O2 C19 109.2(8) . . ?
C19 O2 Sn1 122.2(6) . . ?
S2 C1 S3 118.9(5) . . ?
C2 C1 S2 127.3(7) . . ?
C2 C1 S3 113.8(7) . . ?
S4 C2 S1 117.5(5) . . ?
C1 C2 S1 126.1(7) . . ?
C1 C2 S4 116.4(6) . . ?
S3 C3 S4 115.3(5) . . ?
C3 C3 S3 123.1(9) 2_666 . ?
C3 C3 S4 121.6(9) 2_666 . ?
Sn1 C4 H4A 108.5 . . ?
Sn1 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 Sn1 115.2(6) . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C4 114.0(8) . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.8(10) . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 H8A 110.7 . . ?
O1 C8 H8B 110.7 . . ?
O1 C8 C9 105.4(9) . . ?
H8A C8 H8B 108.8 . . ?
C9 C8 H8A 110.7 . . ?
C9 C8 H8B 110.7 . . ?
C8 C9 H9A 111.2 . . ?
C8 C9 H9B 111.2 . . ?
H9A C9 H9B 109.1 . . ?
C10 C9 C8 102.9(10) . . ?
C10 C9 H9A 111.2 . . ?
C10 C9 H9B 111.2 . . ?
C9 C10 H10A 110.4 . . ?
C9 C10 H10B 110.4 . . ?
C9 C10 C11 106.4(10) . . ?
H10A C10 H10B 108.6 . . ?
C11 C10 H10A 110.4 . . ?
C11 C10 H10B 110.4 . . ?
O1 C11 C10 107.9(10) . . ?
O1 C11 H11A 110.1 . . ?
O1 C11 H11B 110.1 . . ?
C10 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
O2 C16 H16A 110.8 . . ?
O2 C16 H16B 110.8 . . ?
O2 C16 H16C 110.3 . . ?
O2 C16 H16D 110.3 . . ?
O2 C16 C17 104.9(10) . . ?
O2 C16 C17A 107.0(16) . . ?
H16A C16 H16B 108.9 . . ?
H16C C16 H16D 108.6 . . ?
C17 C16 H16A 110.8 . . ?
C17 C16 H16B 110.8 . . ?
C17A C16 H16C 110.3 . . ?
C17A C16 H16D 110.3 . . ?
H18A C18 H18B 108.9 . . ?
H18C C18 H18D 108.5 . . ?
C17 C18 H18A 110.8 . . ?
C17 C18 H18B 110.8 . . ?
C17 C18 C19 104.7(12) . . ?
C17A C18 H18C 110.3 . . ?
C17A C18 H18D 110.3 . . ?
C19 C18 H18A 110.8 . . ?
C19 C18 H18B 110.8 . . ?
C19 C18 H18C 110.3 . . ?
C19 C18 H18D 110.3 . . ?
C19 C18 C17A 107.2(17) . . ?
C16 C17 H17A 111.2 . . ?
C16 C17 H17B 111.2 . . ?
C18 C17 C16 103.1(13) . . ?
C18 C17 H17A 111.2 . . ?
C18 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?
C16 C17A H17C 112.0 . . ?
C16 C17A H17D 112.0 . . ?
C18 C17A C16 99(2) . . ?
C18 C17A H17C 112.0 . . ?
C18 C17A H17D 112.0 . . ?
H17C C17A H17D 109.7 . . ?
O2 C19 C18 105.2(9) . . ?
O2 C19 H19A 110.7 . . ?
O2 C19 H19B 110.7 . . ?
C18 C19 H19A 110.7 . . ?
C18 C19 H19B 110.7 . . ?
H19A C19 H19B 108.8 . . ?
Sn1 C12 H12A 107.5 . . ?
Sn1 C12 H12B 107.5 . . ?
H12A C12 H12B 107.0 . . ?
C13 C12 Sn1 119.2(17) . . ?
C13 C12 H12A 107.5 . . ?
C13 C12 H12B 107.5 . . ?
C12 C13 H13A 107.5 . . ?
C12 C13 H13B 107.5 . . ?
H13A C13 H13B 107.0 . . ?
C14 C13 C12 119(2) . . ?
C14 C13 H13A 107.5 . . ?
C14 C13 H13B 107.5 . . ?
C13 C14 H14A 107.6 . . ?
C13 C14 H14B 107.6 . . ?
C13 C14 C15 119(3) . . ?
H14A C14 H14B 107.1 . . ?
C15 C14 H14A 107.6 . . ?
C15 C14 H14B 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Sn1 C12A H12C 110.0 . . ?
Sn1 C12A H12D 110.0 . . ?
H12C C12A H12D 108.3 . . ?
C13A C12A Sn1 108.6(15) . . ?
C13A C12A H12C 110.0 . . ?
C13A C12A H12D 110.0 . . ?
C12A C13A H13C 107.3 . . ?
C12A C13A H13D 107.3 . . ?
H13C C13A H13D 106.9 . . ?
C14A C13A C12A 120(2) . . ?
C14A C13A H13C 107.3 . . ?
C14A C13A H13D 107.3 . . ?
C13A C14A H14C 109.2 . . ?
C13A C14A H14D 109.2 . . ?
C13A C14A C15A 112(3) . . ?
H14C C14A H14D 107.9 . . ?
C15A C14A H14C 109.2 . . ?
C15A C14A H14D 109.2 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C21 C20 C25 114.6(7) . . ?
C21 C20 B1 123.1(7) . . ?
C25 C20 B1 122.0(7) . . ?
C20 C21 H21 118.4 . . ?
C22 C21 C20 123.3(8) . . ?
C22 C21 H21 118.4 . . ?
C21 C22 C26 122.1(8) . . ?
C23 C22 C21 120.4(8) . . ?
C23 C22 C26 117.5(8) . . ?
C22 C23 H23 121.0 . . ?
C22 C23 C24 118.0(8) . . ?
C24 C23 H23 121.0 . . ?
C23 C24 C27 116.9(8) . . ?
C25 C24 C23 120.3(8) . . ?
C25 C24 C27 122.6(8) . . ?
C20 C25 H25 118.3 . . ?
C24 C25 C20 123.4(8) . . ?
C24 C25 H25 118.3 . . ?
F10 C26 C22 111.7(10) . . ?
F10 C26 F11 106.7(9) . . ?
F10 C26 F12 106.7(9) . . ?
F11 C26 C22 111.7(9) . . ?
F11 C26 F12 107.4(10) . . ?
F12 C26 C22 112.3(8) . . ?
F7 C27 C24 113.3(10) . . ?
F7 C27 F8 104.8(9) . . ?
F7 C27 F9 108.6(9) . . ?
F8 C27 C24 112.3(9) . . ?
F9 C27 C24 113.0(8) . . ?
F9 C27 F8 104.2(10) . . ?
C29 C28 C33 116.0(7) . . ?
C29 C28 B1 124.2(7) . . ?
C33 C28 B1 119.5(7) . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.0(8) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C34 118.6(8) . . ?
C31 C30 C29 120.4(8) . . ?
C31 C30 C34 120.9(8) . . ?
C30 C31 H31 120.7 . . ?
C30 C31 C32 118.7(8) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 C35 117.3(10) . . ?
C31 C32 C35A 118.7(10) . . ?
C33 C32 C31 120.3(8) . . ?
C33 C32 C35 122.2(10) . . ?
C33 C32 C35A 120.5(10) . . ?
C28 C33 H33 118.8 . . ?
C32 C33 C28 122.5(8) . . ?
C32 C33 H33 118.8 . . ?
F1 C34 C30 114.6(8) . . ?
F1 C34 F2 106.2(7) . . ?
F1 C34 F3 106.2(9) . . ?
F2 C34 C30 112.0(9) . . ?
F3 C34 C30 113.8(8) . . ?
F3 C34 F2 103.1(8) . . ?
C37 C36 B1 121.9(7) . . ?
C41 C36 C37 115.2(8) . . ?
C41 C36 B1 122.6(8) . . ?
C36 C37 H37 118.3 . . ?
C38 C37 C36 123.3(9) . . ?
C38 C37 H37 118.3 . . ?
C37 C38 C39 120.2(9) . . ?
C37 C38 C42 121.6(9) . . ?
C39 C38 C42 118.2(9) . . ?
C38 C39 H39 121.2 . . ?
C40 C39 C38 117.6(9) . . ?
C40 C39 H39 121.2 . . ?
C39 C40 C41 122.2(8) . . ?
C39 C40 C43 117.4(9) . . ?
C41 C40 C43 120.2(9) . . ?
C36 C41 H41 119.2 . . ?
C40 C41 C36 121.6(8) . . ?
C40 C41 H41 119.2 . . ?
F13 C42 C38 120.2(12) . . ?
F13 C42 F14 106.7(11) . . ?
F13 C42 F15 99.4(12) . . ?
F14 C42 C38 117.8(10) . . ?
F14 C42 F15 100.4(10) . . ?
F15 C42 C38 109.0(11) . . ?
F13A C42 C38 110.2(13) . . ?
F13A C42 F14A 100.6(15) . . ?
F14A C42 C38 106.7(11) . . ?
F15A C42 C38 120.4(11) . . ?
F15A C42 F13A 111.6(17) . . ?
F15A C42 F14A 105.1(12) . . ?
F16 C43 C40 112.0(9) . . ?
F17 C43 C40 111.5(9) . . ?
F17 C43 F16 105.2(8) . . ?
F18 C43 C40 114.4(9) . . ?
F18 C43 F16 106.9(10) . . ?
F18 C43 F17 106.0(9) . . ?
C45 C44 C49 115.7(8) . . ?
C45 C44 B1 120.3(7) . . ?
C49 C44 B1 123.9(7) . . ?
C44 C45 H45 118.3 . . ?
C44 C45 C46 123.4(8) . . ?
C46 C45 H45 118.3 . . ?
C45 C46 C47 119.5(8) . . ?
C45 C46 C51 122.1(8) . . ?
C47 C46 C51 118.4(8) . . ?
C46 C47 H47 121.2 . . ?
C48 C47 C46 117.6(8) . . ?
C48 C47 H47 121.2 . . ?
C47 C48 C49 121.9(8) . . ?
C47 C48 C50 117.1(8) . . ?
C49 C48 C50 121.0(8) . . ?
C44 C49 H49 119.1 . . ?
C48 C49 C44 121.8(8) . . ?
C48 C49 H49 119.1 . . ?
F22 C50 C48 112.9(7) . . ?
F23 C50 C48 111.8(7) . . ?
F23 C50 F22 105.9(7) . . ?
F24 C50 C48 112.8(7) . . ?
F24 C50 F22 106.6(7) . . ?
F24 C50 F23 106.2(7) . . ?
F19 C51 C46 112.7(8) . . ?
F19 C51 F20 107.6(8) . . ?
F19 C51 F21 108.0(8) . . ?
F20 C51 C46 111.5(8) . . ?
F20 C51 F21 105.8(8) . . ?
F21 C51 C46 110.9(7) . . ?
C20 B1 C44 104.8(6) . . ?
C28 B1 C20 112.7(7) . . ?
C28 B1 C36 104.1(6) . . ?
C28 B1 C44 109.9(7) . . ?
C36 B1 C20 111.2(7) . . ?
C36 B1 C44 114.3(7) . . ?
F4 C35 C32 115(2) . . ?
F5 C35 C32 108(2) . . ?
F5 C35 F4 108(2) . . ?
F6 C35 C32 112.5(19) . . ?
F6 C35 F4 104(2) . . ?
F6 C35 F5 109(3) . . ?
F4A C35A C32 116.6(17) . . ?
F4A C35A F5A 105(2) . . ?
F4A C35A F6A 101.0(17) . . ?
F5A C35A C32 109.6(17) . . ?
F5A C35A F6A 107(2) . . ?
F6A C35A C32 116.9(18) . . ?

_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 -0.364 0.000 0.000 422.0 99.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
