# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2312268'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38.49 H30.98 Cl3.98 P2 Sb'
_chemical_formula_iupac          ?
_chemical_formula_weight         818.43
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   28.250(2)
_cell_length_b                   31.290(3)
_cell_length_c                   15.7735(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13943.(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.4495
_cell_measurement_theta_max      28.5963
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.202
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6571

_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.79

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?
_diffrn_source_power             1.50
_diffrn_source_current           30.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            57234
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             10638
_reflns_number_gt                9526
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    1.000

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0649
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.046
_refine_ls_number_reflns         10638
_refine_ls_number_parameters     473
_refine_ls_number_restraints     31
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+28.7201P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.481
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 4204 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.034(7)

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'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb1 0.66681(2) 0.55667(2) 0.44248(2) 0.01558(5) Uani d . . . 1.0 . .
Cl Cl1 0.66760(4) 0.64651(3) 0.41764(7) 0.0292(2) Uani d . . . 1.0 . .
P P1 0.63043(3) 0.47904(3) 0.56110(6) 0.01320(17) Uani d . . . 1.0 . .
P P2 0.73075(3) 0.47440(3) 0.48050(6) 0.01373(17) Uani d . . . 1.0 . .
C C1 0.67394(12) 0.48954(11) 0.4914(2) 0.0149(7) Uani d . . . 1.0 . .
C C2 0.63090(12) 0.56696(12) 0.5633(3) 0.0141(7) Uani d . . . 1.0 . .
C C3 0.61436(13) 0.53058(11) 0.6060(2) 0.0159(7) Uani d . . . 1.0 . .
C C4 0.58655(14) 0.53424(12) 0.6788(3) 0.0200(8) Uani d . . . 1.0 . .
H H4 0.57496 0.5094 0.706509 0.024 Uiso calc U . R 1.0 . .
C C5 0.57602(14) 0.57456(13) 0.7102(2) 0.0209(8) Uani d . . . 1.0 . .
H H5 0.557462 0.577321 0.760117 0.025 Uiso calc U . R 1.0 . .
C C6 0.59239(13) 0.61075(12) 0.6693(2) 0.0192(8) Uani d . . . 1.0 . .
H H6 0.585409 0.63821 0.691714 0.023 Uiso calc U . R 1.0 . .
C C7 0.61894(13) 0.60721(12) 0.5956(2) 0.0173(7) Uani d . . . 1.0 . .
H H7 0.629081 0.632271 0.566895 0.021 Uiso calc U . R 1.0 . .
C C8 0.57693(12) 0.45887(11) 0.5111(2) 0.0153(7) Uani d . . . 1.0 . .
C C9 0.57427(13) 0.45701(13) 0.4238(3) 0.0226(8) Uani d . . . 1.0 . .
H H9 0.600807 0.465377 0.390786 0.027 Uiso calc U . R 1.0 . .
C C10 0.53313(15) 0.44301(15) 0.3834(3) 0.0286(9) Uani d . . . 1.0 . .
H H10 0.531629 0.441786 0.323307 0.034 Uiso calc U . R 1.0 . .
C C11 0.49460(13) 0.43094(13) 0.4319(3) 0.0260(9) Uani d . . . 1.0 . .
H H11 0.466332 0.421634 0.404997 0.031 Uiso calc U . R 1.0 . .
C C12 0.49711(14) 0.43239(14) 0.5201(3) 0.0251(9) Uani d . . . 1.0 . .
H H12 0.470767 0.423681 0.553323 0.03 Uiso calc U . R 1.0 . .
C C13 0.53779(13) 0.44645(13) 0.5589(3) 0.0222(8) Uani d . . . 1.0 . .
H H13 0.539241 0.447719 0.619023 0.027 Uiso calc U . R 1.0 . .
C C14 0.64263(13) 0.44297(11) 0.6475(2) 0.0160(7) Uani d . . . 1.0 . .
C C15 0.63547(14) 0.39900(12) 0.6375(3) 0.0205(8) Uani d . . . 1.0 . .
H H15 0.622061 0.388277 0.5865 0.025 Uiso calc U . R 1.0 . .
C C16 0.64786(15) 0.37129(12) 0.7016(3) 0.0281(9) Uani d . . . 1.0 . .
H H16 0.643813 0.341397 0.693882 0.034 Uiso calc U . R 1.0 . .
C C17 0.66626(17) 0.38666(14) 0.7776(3) 0.0300(9) Uani d . . . 1.0 . .
H H17 0.674034 0.367398 0.822025 0.036 Uiso calc U . R 1.0 . .
C C18 0.67320(17) 0.43029(14) 0.7881(3) 0.0295(10) Uani d . . . 1.0 . .
H H18 0.685802 0.440989 0.839787 0.035 Uiso calc U . R 1.0 . .
C C19 0.66165(15) 0.45818(13) 0.7229(3) 0.0241(8) Uani d . . . 1.0 . .
H H19 0.666798 0.487978 0.729889 0.029 Uiso calc U . R 1.0 . .
C C20 0.74122(13) 0.56155(11) 0.4778(2) 0.0166(7) Uani d . . . 1.0 . .
C C21 0.76525(13) 0.52290(11) 0.4911(2) 0.0177(7) Uani d . . . 1.0 . .
C C22 0.81343(13) 0.52222(13) 0.5108(3) 0.0233(8) Uani d . . . 1.0 . .
H H22 0.829519 0.495808 0.518045 0.028 Uiso calc U . R 1.0 . .
C C23 0.83764(14) 0.56080(13) 0.5195(3) 0.0266(9) Uani d . . . 1.0 . .
H H23 0.870212 0.560745 0.534476 0.032 Uiso calc U . R 1.0 . .
C C24 0.81446(15) 0.59911(13) 0.5065(3) 0.0238(8) Uani d . . . 1.0 . .
H H24 0.831203 0.625269 0.512495 0.029 Uiso calc U . R 1.0 . .
C C25 0.76674(14) 0.59964(12) 0.4846(3) 0.0201(8) Uani d . . . 1.0 . .
H H25 0.751383 0.626139 0.474157 0.024 Uiso calc U . R 1.0 . .
C C26 0.74311(13) 0.45492(11) 0.3739(2) 0.0163(7) Uani d . . . 1.0 . .
C C27 0.70601(14) 0.45097(12) 0.3168(2) 0.0205(8) Uani d . . . 1.0 . .
H H27 0.674776 0.45824 0.33381 0.025 Uiso calc U . R 1.0 . .
C C28 0.71422(16) 0.43647(13) 0.2348(3) 0.0269(9) Uani d . . . 1.0 . .
H H28 0.68863 0.433213 0.196246 0.032 Uiso calc U . R 1.0 . .
C C29 0.76004(16) 0.42678(13) 0.2096(3) 0.0262(9) Uani d . . . 1.0 . .
H H29 0.765898 0.417052 0.153522 0.031 Uiso calc U . R 1.0 . .
C C30 0.79700(16) 0.43122(13) 0.2656(3) 0.0271(9) Uani d . . . 1.0 . .
H H30 0.828285 0.424484 0.248086 0.032 Uiso calc U . R 1.0 . .
C C31 0.78894(15) 0.44542(13) 0.3473(3) 0.0230(8) Uani d . . . 1.0 . .
H H31 0.814724 0.448717 0.38543 0.028 Uiso calc U . R 1.0 . .
C C32 0.75616(13) 0.43570(12) 0.5525(3) 0.0182(7) Uani d . . . 1.0 . .
C C33 0.76476(16) 0.44808(14) 0.6362(3) 0.0287(9) Uani d . . . 1.0 . .
H H33 0.757068 0.476186 0.654327 0.034 Uiso calc U . R 1.0 . .
C C34 0.78457(17) 0.41919(17) 0.6927(4) 0.0423(11) Uani d . . . 1.0 . .
H H34 0.790259 0.427536 0.749683 0.051 Uiso calc U . R 1.0 . .
C C35 0.79604(18) 0.37842(18) 0.6666(3) 0.0441(13) Uani d . . . 1.0 . .
H H35 0.809609 0.358841 0.705669 0.053 Uiso calc U . R 1.0 . .
C C36 0.78790(16) 0.36597(15) 0.5841(3) 0.0347(11) Uani d . . . 1.0 . .
H H36 0.796135 0.337928 0.566291 0.042 Uiso calc U . R 1.0 . .
C C37 0.76773(14) 0.39426(12) 0.5270(3) 0.0228(8) Uani d . . . 1.0 . .
H H37 0.76176 0.385459 0.470314 0.027 Uiso calc U . R 1.0 . .
Cl Cl2 0.92373(9) 0.50021(8) 0.4172(2) 0.0468(7) Uani d . P . 0.5 A -1
Cl Cl3 1.01906(10) 0.49914(10) 0.3497(2) 0.0565(8) Uani d . P . 0.5 A -1
C C38 0.9807(4) 0.4784(4) 0.4275(8) 0.048(3) Uani d . P . 0.5 A -1
H H38A 0.978989 0.446912 0.421736 0.057 Uiso calc U P R 0.5 A -1
H H38B 0.993379 0.485028 0.484496 0.057 Uiso calc U P R 0.5 A -1
Cl Cl4 0.88122(14) 0.47421(14) 0.6953(4) 0.0445(11) Uani d . P D 0.348(5) B 1
Cl Cl5 0.9790(7) 0.4570(6) 0.6551(8) 0.0265(17) Uani d . P D 0.348(5) B 1
C C39 0.9380(6) 0.4714(12) 0.7339(18) 0.0496(11) Uani d . P D 0.348(5) B 1
H H39A 0.939221 0.450091 0.780289 0.059 Uiso calc U P R 0.348(5) B 1
H H39B 0.947015 0.499477 0.75781 0.059 Uiso calc U P R 0.348(5) B 1
Cl Cl4A 0.9262(2) 0.4763(2) 0.5623(3) 0.0349(10) Uani d . P D 0.415(5) C 2
Cl Cl5A 0.93424(17) 0.46405(14) 0.7441(4) 0.0496(11) Uani d . P D 0.415(5) C 2
C C39A 0.9063(4) 0.4921(3) 0.6622(6) 0.026(2) Uani d . P D 0.415(5) C 2
H H39C 0.871739 0.487396 0.665869 0.031 Uiso calc U P R 0.415(5) C 2
H H39D 0.912329 0.523031 0.669499 0.031 Uiso calc U P R 0.415(5) C 2
Cl Cl4B 0.8915(4) 0.4747(4) 0.7355(9) 0.0445(11) Uani d . P D 0.144(4) D 3
Cl Cl5B 0.9801(18) 0.4571(16) 0.641(2) 0.0265(17) Uani d . P D 0.144(4) D 3
C C39B 0.9358(11) 0.4932(9) 0.668(2) 0.026(2) Uani d . P D 0.144(4) D 3
H H39E 0.920568 0.503216 0.614783 0.031 Uiso calc U P R 0.144(4) D 3
H H39F 0.950917 0.518347 0.694566 0.031 Uiso calc U P R 0.144(4) D 3
Cl Cl4C 0.9239(14) 0.4786(13) 0.5388(15) 0.045(5) Uani d . P D 0.085(5) E 4
Cl Cl5C 0.9406(6) 0.4938(6) 0.7047(12) 0.045(5) Uani d . P D 0.085(5) E 4
C C39C 0.8992(13) 0.4700(14) 0.6385(19) 0.026(2) Uani d . P D 0.085(5) E 4
H H39G 0.867903 0.48395 0.643692 0.031 Uiso calc U P R 0.085(5) E 4
H H39H 0.895971 0.439152 0.650791 0.031 Uiso calc U P R 0.085(5) E 4


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1 C20 . 2.180(4) ?
Sb1 C2 . 2.183(4) ?
Sb1 C1 . 2.247(3) ?
Sb1 Cl1 . 2.8382(10) ?
P1 C1 . 1.682(4) ?
P1 C14 . 1.802(4) ?
P1 C8 . 1.818(4) ?
P1 C3 . 1.819(4) ?
P2 C1 . 1.682(4) ?
P2 C32 . 1.809(4) ?
P2 C21 . 1.811(4) ?
P2 C26 . 1.822(4) ?
C2 C7 . 1.400(5) ?
C2 C3 . 1.403(5) ?
C3 C4 . 1.395(5) ?
C4 C5 . 1.388(5) ?
C4 H4 . 0.95 ?
C5 C6 . 1.383(5) ?
C5 H5 . 0.95 ?
C6 C7 . 1.387(5) ?
C6 H6 . 0.95 ?
C7 H7 . 0.95 ?
C8 C9 . 1.380(6) ?
C8 C13 . 1.393(5) ?
C9 C10 . 1.396(6) ?
C9 H9 . 0.95 ?
C10 C11 . 1.383(6) ?
C10 H10 . 0.95 ?
C11 C12 . 1.394(6) ?
C11 H11 . 0.95 ?
C12 C13 . 1.374(5) ?
C12 H12 . 0.95 ?
C13 H13 . 0.95 ?
C14 C19 . 1.390(5) ?
C14 C15 . 1.399(5) ?
C15 C16 . 1.378(6) ?
C15 H15 . 0.95 ?
C16 C17 . 1.392(6) ?
C16 H16 . 0.95 ?
C17 C18 . 1.389(6) ?
C17 H17 . 0.95 ?
C18 C19 . 1.388(6) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 C25 . 1.397(5) ?
C20 C21 . 1.403(5) ?
C21 C22 . 1.396(5) ?
C22 C23 . 1.395(5) ?
C22 H22 . 0.95 ?
C23 C24 . 1.381(6) ?
C23 H23 . 0.95 ?
C24 C25 . 1.392(6) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 C27 . 1.388(5) ?
C26 C31 . 1.393(5) ?
C27 C28 . 1.390(6) ?
C27 H27 . 0.95 ?
C28 C29 . 1.388(6) ?
C28 H28 . 0.95 ?
C29 C30 . 1.375(6) ?
C29 H29 . 0.95 ?
C30 C31 . 1.382(6) ?
C30 H30 . 0.95 ?
C31 H31 . 0.95 ?
C32 C37 . 1.396(5) ?
C32 C33 . 1.397(6) ?
C33 C34 . 1.387(6) ?
C33 H33 . 0.95 ?
C34 C35 . 1.379(7) ?
C34 H34 . 0.95 ?
C35 C36 . 1.378(7) ?
C35 H35 . 0.95 ?
C36 C37 . 1.386(6) ?
C36 H36 . 0.95 ?
C37 H37 . 0.95 ?
Cl2 C38 . 1.756(11) ?
Cl3 C38 . 1.761(10) ?
C38 H38A . 0.99 ?
C38 H38B . 0.99 ?
Cl4 C39 . 1.72(2) ?
Cl5 C39 . 1.76(2) ?
C39 H39A . 0.99 ?
C39 H39B . 0.99 ?
Cl4A C39A . 1.744(10) ?
Cl5A C39A . 1.749(10) ?
C39A H39C . 0.99 ?
C39A H39D . 0.99 ?
Cl4B C39B . 1.74(2) ?
Cl5B C39B . 1.74(2) ?
C39B H39E . 0.99 ?
C39B H39F . 0.99 ?
Cl4C C39C . 1.74(2) ?
Cl5C C39C . 1.74(2) ?
C39C H39G . 0.99 ?
C39C H39H . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C20 Sb1 C2 . . 102.40(14) ?
C20 Sb1 C1 . . 83.77(13) ?
C2 Sb1 C1 . . 83.10(13) ?
C20 Sb1 Cl1 . . 87.61(10) ?
C2 Sb1 Cl1 . . 88.75(10) ?
C1 Sb1 Cl1 . . 166.58(9) ?
C1 P1 C14 . . 118.49(17) ?
C1 P1 C8 . . 113.07(18) ?
C14 P1 C8 . . 105.61(17) ?
C1 P1 C3 . . 105.32(17) ?
C14 P1 C3 . . 107.97(17) ?
C8 P1 C3 . . 105.62(16) ?
C1 P2 C32 . . 120.22(18) ?
C1 P2 C21 . . 105.55(17) ?
C32 P2 C21 . . 106.80(17) ?
C1 P2 C26 . . 111.78(18) ?
C32 P2 C26 . . 106.22(18) ?
C21 P2 C26 . . 105.22(17) ?
P2 C1 P1 . . 135.1(2) ?
P2 C1 Sb1 . . 108.30(17) ?
P1 C1 Sb1 . . 109.96(17) ?
C7 C2 C3 . . 118.4(4) ?
C7 C2 Sb1 . . 124.2(3) ?
C3 C2 Sb1 . . 117.0(3) ?
C4 C3 C2 . . 121.1(3) ?
C4 C3 P1 . . 122.3(3) ?
C2 C3 P1 . . 116.7(3) ?
C5 C4 C3 . . 119.3(4) ?
C5 C4 H4 . . 120.4 ?
C3 C4 H4 . . 120.4 ?
C6 C5 C4 . . 120.4(3) ?
C6 C5 H5 . . 119.8 ?
C4 C5 H5 . . 119.8 ?
C5 C6 C7 . . 120.4(3) ?
C5 C6 H6 . . 119.8 ?
C7 C6 H6 . . 119.8 ?
C6 C7 C2 . . 120.5(4) ?
C6 C7 H7 . . 119.8 ?
C2 C7 H7 . . 119.8 ?
C9 C8 C13 . . 119.0(3) ?
C9 C8 P1 . . 119.5(3) ?
C13 C8 P1 . . 121.5(3) ?
C8 C9 C10 . . 120.9(4) ?
C8 C9 H9 . . 119.5 ?
C10 C9 H9 . . 119.5 ?
C11 C10 C9 . . 119.2(4) ?
C11 C10 H10 . . 120.4 ?
C9 C10 H10 . . 120.4 ?
C10 C11 C12 . . 120.2(4) ?
C10 C11 H11 . . 119.9 ?
C12 C11 H11 . . 119.9 ?
C13 C12 C11 . . 119.8(4) ?
C13 C12 H12 . . 120.1 ?
C11 C12 H12 . . 120.1 ?
C12 C13 C8 . . 120.8(4) ?
C12 C13 H13 . . 119.6 ?
C8 C13 H13 . . 119.6 ?
C19 C14 C15 . . 119.3(3) ?
C19 C14 P1 . . 120.4(3) ?
C15 C14 P1 . . 120.2(3) ?
C16 C15 C14 . . 120.0(4) ?
C16 C15 H15 . . 120.0 ?
C14 C15 H15 . . 120.0 ?
C15 C16 C17 . . 120.6(4) ?
C15 C16 H16 . . 119.7 ?
C17 C16 H16 . . 119.7 ?
C18 C17 C16 . . 119.7(4) ?
C18 C17 H17 . . 120.2 ?
C16 C17 H17 . . 120.2 ?
C19 C18 C17 . . 119.7(4) ?
C19 C18 H18 . . 120.1 ?
C17 C18 H18 . . 120.1 ?
C18 C19 C14 . . 120.7(4) ?
C18 C19 H19 . . 119.7 ?
C14 C19 H19 . . 119.7 ?
C25 C20 C21 . . 118.3(3) ?
C25 C20 Sb1 . . 125.2(3) ?
C21 C20 Sb1 . . 116.4(3) ?
C22 C21 C20 . . 121.2(3) ?
C22 C21 P2 . . 122.2(3) ?
C20 C21 P2 . . 116.6(3) ?
C23 C22 C21 . . 119.1(4) ?
C23 C22 H22 . . 120.4 ?
C21 C22 H22 . . 120.4 ?
C24 C23 C22 . . 120.3(4) ?
C24 C23 H23 . . 119.9 ?
C22 C23 H23 . . 119.9 ?
C23 C24 C25 . . 120.4(4) ?
C23 C24 H24 . . 119.8 ?
C25 C24 H24 . . 119.8 ?
C24 C25 C20 . . 120.6(4) ?
C24 C25 H25 . . 119.7 ?
C20 C25 H25 . . 119.7 ?
C27 C26 C31 . . 119.2(4) ?
C27 C26 P2 . . 119.0(3) ?
C31 C26 P2 . . 121.8(3) ?
C26 C27 C28 . . 120.5(4) ?
C26 C27 H27 . . 119.8 ?
C28 C27 H27 . . 119.8 ?
C29 C28 C27 . . 119.6(4) ?
C29 C28 H28 . . 120.2 ?
C27 C28 H28 . . 120.2 ?
C30 C29 C28 . . 120.1(4) ?
C30 C29 H29 . . 119.9 ?
C28 C29 H29 . . 119.9 ?
C29 C30 C31 . . 120.5(4) ?
C29 C30 H30 . . 119.8 ?
C31 C30 H30 . . 119.8 ?
C30 C31 C26 . . 120.2(4) ?
C30 C31 H31 . . 119.9 ?
C26 C31 H31 . . 119.9 ?
C37 C32 C33 . . 119.3(4) ?
C37 C32 P2 . . 122.2(3) ?
C33 C32 P2 . . 118.5(3) ?
C34 C33 C32 . . 119.8(4) ?
C34 C33 H33 . . 120.1 ?
C32 C33 H33 . . 120.1 ?
C35 C34 C33 . . 120.4(5) ?
C35 C34 H34 . . 119.8 ?
C33 C34 H34 . . 119.8 ?
C36 C35 C34 . . 120.3(5) ?
C36 C35 H35 . . 119.9 ?
C34 C35 H35 . . 119.9 ?
C35 C36 C37 . . 120.1(5) ?
C35 C36 H36 . . 119.9 ?
C37 C36 H36 . . 119.9 ?
C36 C37 C32 . . 120.1(4) ?
C36 C37 H37 . . 119.9 ?
C32 C37 H37 . . 119.9 ?
Cl2 C38 Cl3 . . 110.9(6) ?
Cl2 C38 H38A . . 109.5 ?
Cl3 C38 H38A . . 109.5 ?
Cl2 C38 H38B . . 109.5 ?
Cl3 C38 H38B . . 109.5 ?
H38A C38 H38B . . 108.1 ?
Cl4 C39 Cl5 . . 112.2(18) ?
Cl4 C39 H39A . . 109.2 ?
Cl5 C39 H39A . . 109.2 ?
Cl4 C39 H39B . . 109.2 ?
Cl5 C39 H39B . . 109.2 ?
H39A C39 H39B . . 107.9 ?
Cl4A C39A Cl5A . . 112.3(6) ?
Cl4A C39A H39C . . 109.1 ?
Cl5A C39A H39C . . 109.1 ?
Cl4A C39A H39D . . 109.1 ?
Cl5A C39A H39D . . 109.1 ?
H39C C39A H39D . . 107.9 ?
Cl5B C39B Cl4B . . 117.(2) ?
Cl5B C39B H39E . . 108.1 ?
Cl4B C39B H39E . . 108.1 ?
Cl5B C39B H39F . . 108.1 ?
Cl4B C39B H39F . . 108.1 ?
H39E C39B H39F . . 107.3 ?
Cl5C C39C Cl4C . . 102.0(17) ?
Cl5C C39C H39G . . 111.4 ?
Cl4C C39C H39G . . 111.4 ?
Cl5C C39C H39H . . 111.4 ?
Cl4C C39C H39H . . 111.4 ?
H39G C39C H39H . . 109.2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C32 P2 C1 P1 . . . . 3.8(4) ?
C21 P2 C1 P1 . . . . -116.8(3) ?
C26 P2 C1 P1 . . . . 129.3(3) ?
C32 P2 C1 Sb1 . . . . 151.21(17) ?
C21 P2 C1 Sb1 . . . . 30.6(2) ?
C26 P2 C1 Sb1 . . . . -83.28(19) ?
C14 P1 C1 P2 . . . . -0.8(4) ?
C8 P1 C1 P2 . . . . -125.1(3) ?
C3 P1 C1 P2 . . . . 120.0(3) ?
C14 P1 C1 Sb1 . . . . -147.82(17) ?
C8 P1 C1 Sb1 . . . . 87.9(2) ?
C3 P1 C1 Sb1 . . . . -27.0(2) ?
C7 C2 C3 C4 . . . . 0.2(6) ?
Sb1 C2 C3 C4 . . . . -172.9(3) ?
C7 C2 C3 P1 . . . . 179.5(3) ?
Sb1 C2 C3 P1 . . . . 6.4(4) ?
C1 P1 C3 C4 . . . . -166.3(3) ?
C14 P1 C3 C4 . . . . -38.8(4) ?
C8 P1 C3 C4 . . . . 73.8(3) ?
C1 P1 C3 C2 . . . . 14.4(3) ?
C14 P1 C3 C2 . . . . 141.9(3) ?
C8 P1 C3 C2 . . . . -105.5(3) ?
C2 C3 C4 C5 . . . . -1.4(6) ?
P1 C3 C4 C5 . . . . 179.3(3) ?
C3 C4 C5 C6 . . . . 0.8(6) ?
C4 C5 C6 C7 . . . . 1.0(6) ?
C5 C6 C7 C2 . . . . -2.2(6) ?
C3 C2 C7 C6 . . . . 1.6(5) ?
Sb1 C2 C7 C6 . . . . 174.2(3) ?
C1 P1 C8 C9 . . . . -5.2(4) ?
C14 P1 C8 C9 . . . . -136.3(3) ?
C3 P1 C8 C9 . . . . 109.5(3) ?
C1 P1 C8 C13 . . . . 176.9(3) ?
C14 P1 C8 C13 . . . . 45.8(3) ?
C3 P1 C8 C13 . . . . -68.4(3) ?
C13 C8 C9 C10 . . . . 0.1(6) ?
P1 C8 C9 C10 . . . . -177.9(3) ?
C8 C9 C10 C11 . . . . 0.1(7) ?
C9 C10 C11 C12 . . . . -0.6(7) ?
C10 C11 C12 C13 . . . . 0.9(7) ?
C11 C12 C13 C8 . . . . -0.8(6) ?
C9 C8 C13 C12 . . . . 0.2(6) ?
P1 C8 C13 C12 . . . . 178.2(3) ?
C1 P1 C14 C19 . . . . 87.7(4) ?
C8 P1 C14 C19 . . . . -144.4(3) ?
C3 P1 C14 C19 . . . . -31.8(4) ?
C1 P1 C14 C15 . . . . -88.8(3) ?
C8 P1 C14 C15 . . . . 39.1(4) ?
C3 P1 C14 C15 . . . . 151.7(3) ?
C19 C14 C15 C16 . . . . -0.9(6) ?
P1 C14 C15 C16 . . . . 175.6(3) ?
C14 C15 C16 C17 . . . . 1.9(7) ?
C15 C16 C17 C18 . . . . -1.5(7) ?
C16 C17 C18 C19 . . . . 0.1(7) ?
C17 C18 C19 C14 . . . . 0.8(7) ?
C15 C14 C19 C18 . . . . -0.4(6) ?
P1 C14 C19 C18 . . . . -176.9(3) ?
C25 C20 C21 C22 . . . . 0.0(6) ?
Sb1 C20 C21 C22 . . . . 177.5(3) ?
C25 C20 C21 P2 . . . . -179.4(3) ?
Sb1 C20 C21 P2 . . . . -1.9(4) ?
C1 P2 C21 C22 . . . . 160.6(3) ?
C32 P2 C21 C22 . . . . 31.6(4) ?
C26 P2 C21 C22 . . . . -81.0(4) ?
C1 P2 C21 C20 . . . . -20.0(3) ?
C32 P2 C21 C20 . . . . -149.1(3) ?
C26 P2 C21 C20 . . . . 98.3(3) ?
C20 C21 C22 C23 . . . . 1.8(6) ?
P2 C21 C22 C23 . . . . -178.8(3) ?
C21 C22 C23 C24 . . . . -1.9(7) ?
C22 C23 C24 C25 . . . . 0.1(7) ?
C23 C24 C25 C20 . . . . 1.8(6) ?
C21 C20 C25 C24 . . . . -1.8(6) ?
Sb1 C20 C25 C24 . . . . -179.1(3) ?
C1 P2 C26 C27 . . . . -5.3(4) ?
C32 P2 C26 C27 . . . . 127.6(3) ?
C21 P2 C26 C27 . . . . -119.4(3) ?
C1 P2 C26 C31 . . . . 172.3(3) ?
C32 P2 C26 C31 . . . . -54.8(4) ?
C21 P2 C26 C31 . . . . 58.2(3) ?
C31 C26 C27 C28 . . . . 2.0(6) ?
P2 C26 C27 C28 . . . . 179.6(3) ?
C26 C27 C28 C29 . . . . -1.4(6) ?
C27 C28 C29 C30 . . . . 0.5(6) ?
C28 C29 C30 C31 . . . . -0.1(6) ?
C29 C30 C31 C26 . . . . 0.7(6) ?
C27 C26 C31 C30 . . . . -1.6(6) ?
P2 C26 C31 C30 . . . . -179.2(3) ?
C1 P2 C32 C37 . . . . 109.6(3) ?
C21 P2 C32 C37 . . . . -130.4(3) ?
C26 P2 C32 C37 . . . . -18.4(4) ?
C1 P2 C32 C33 . . . . -70.9(4) ?
C21 P2 C32 C33 . . . . 49.1(4) ?
C26 P2 C32 C33 . . . . 161.0(3) ?
C37 C32 C33 C34 . . . . 0.0(7) ?
P2 C32 C33 C34 . . . . -179.5(4) ?
C32 C33 C34 C35 . . . . 0.3(8) ?
C33 C34 C35 C36 . . . . 0.0(8) ?
C34 C35 C36 C37 . . . . -0.6(8) ?
C35 C36 C37 C32 . . . . 0.9(7) ?
C33 C32 C37 C36 . . . . -0.6(6) ?
P2 C32 C37 C36 . . . . 178.9(3) ?



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2312269'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2024-01-10 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38.50 H31 Br Cl3 P2 Sb'
_chemical_formula_iupac          ?
_chemical_formula_weight         863.58
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   27.674(4)
_cell_length_b                   31.304(4)
_cell_length_c                   16.183(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14019.(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    123
_cell_measurement_theta_min      2.4362
_cell_measurement_theta_max      22.4875
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.132
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6864

_exptl_absorpt_coefficient_mu    2.275
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?
_diffrn_source_power             1.50
_diffrn_source_current           30.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            52053
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             8532
_reflns_number_gt                7535
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_max     0.956
_reflns_Friedel_fraction_full    0.977

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0628
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_number_reflns         8532
_refine_ls_number_parameters     430
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+21.2902P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.514
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 2999 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(6)

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_cell_refinement       'APEX3 v2019.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb1 0.57450(2) 0.30928(2) 0.61227(2) 0.01313(7) Uani d . . . 1.0 . .
P P1 0.51547(4) 0.22350(4) 0.64232(7) 0.0115(2) Uani d . . . 1.0 . .
P P2 0.61578(4) 0.23226(4) 0.72659(7) 0.0119(2) Uani d . . . 1.0 . .
C C1 0.57233(17) 0.24195(14) 0.6567(3) 0.0131(9) Uani d . . . 1.0 . .
C C2 0.49832(17) 0.30974(15) 0.6476(3) 0.0140(9) Uani d . . . 1.0 . .
C C3 0.47646(17) 0.26940(15) 0.6540(3) 0.0134(9) Uani d . . . 1.0 . .
C C4 0.42742(18) 0.26555(16) 0.6701(3) 0.0172(10) Uani d . . . 1.0 . .
H H4 0.41301 0.23806 0.673351 0.021 Uiso calc U . R 1.0 . .
C C5 0.39928(18) 0.30199(16) 0.6814(3) 0.0188(10) Uani d . . . 1.0 . .
H H5 0.365747 0.299564 0.693046 0.023 Uiso calc U . R 1.0 . .
C C6 0.42074(18) 0.34162(16) 0.6756(3) 0.0192(11) Uani d . . . 1.0 . .
H H6 0.401763 0.366501 0.684345 0.023 Uiso calc U . R 1.0 . .
C C7 0.46946(18) 0.34596(15) 0.6571(3) 0.0169(10) Uani d . . . 1.0 . .
H H7 0.48317 0.373598 0.65097 0.02 Uiso calc U . R 1.0 . .
C C8 0.50655(18) 0.20500(14) 0.5371(3) 0.0131(9) Uani d . . . 1.0 . .
C C9 0.54499(19) 0.20658(16) 0.4817(3) 0.0188(11) Uani d . . . 1.0 . .
H H9 0.575491 0.216916 0.499779 0.023 Uiso calc U . R 1.0 . .
C C10 0.5393(2) 0.19328(17) 0.4006(3) 0.0235(12) Uani d . . . 1.0 . .
H H10 0.56591 0.194438 0.363474 0.028 Uiso calc U . R 1.0 . .
C C11 0.4951(2) 0.17833(15) 0.3738(3) 0.0230(11) Uani d . . . 1.0 . .
H H11 0.4911 0.16926 0.318154 0.028 Uiso calc U . R 1.0 . .
C C12 0.4567(2) 0.17663(17) 0.4281(3) 0.0230(12) Uani d . . . 1.0 . .
H H12 0.42637 0.165958 0.409683 0.028 Uiso calc U . R 1.0 . .
C C13 0.46175(19) 0.19035(16) 0.5094(3) 0.0187(10) Uani d . . . 1.0 . .
H H13 0.434868 0.189745 0.545927 0.022 Uiso calc U . R 1.0 . .
C C14 0.49188(17) 0.18249(15) 0.7097(3) 0.0143(10) Uani d . . . 1.0 . .
C C15 0.48273(18) 0.14106(16) 0.6821(3) 0.0200(11) Uani d . . . 1.0 . .
H H15 0.489561 0.133279 0.626587 0.024 Uiso calc U . R 1.0 . .
C C16 0.4634(2) 0.11102(18) 0.7371(4) 0.0292(13) Uani d . . . 1.0 . .
H H16 0.457072 0.082724 0.718809 0.035 Uiso calc U . R 1.0 . .
C C17 0.4534(2) 0.12234(19) 0.8173(4) 0.0315(14) Uani d . . . 1.0 . .
H H17 0.440123 0.101762 0.85403 0.038 Uiso calc U . R 1.0 . .
C C18 0.4624(2) 0.16307(17) 0.8452(3) 0.0283(13) Uani d . . . 1.0 . .
H H18 0.455661 0.170426 0.900996 0.034 Uiso calc U . R 1.0 . .
C C19 0.48144(19) 0.19351(17) 0.7916(3) 0.0209(11) Uani d . . . 1.0 . .
H H19 0.487345 0.221743 0.810637 0.025 Uiso calc U . R 1.0 . .
C C20 0.61332(17) 0.32042(15) 0.7279(3) 0.0138(10) Uani d . . . 1.0 . .
C C21 0.63113(17) 0.28441(15) 0.7685(3) 0.0146(10) Uani d . . . 1.0 . .
C C22 0.66062(17) 0.28862(15) 0.8388(3) 0.0157(10) Uani d . . . 1.0 . .
H H22 0.673489 0.263988 0.865045 0.019 Uiso calc U . R 1.0 . .
C C23 0.67078(18) 0.32904(15) 0.8694(3) 0.0187(10) Uani d . . . 1.0 . .
H H23 0.689675 0.332216 0.91804 0.022 Uiso calc U . R 1.0 . .
C C24 0.65316(17) 0.36484(15) 0.8286(3) 0.0162(10) Uani d . . . 1.0 . .
H H24 0.660427 0.392466 0.849434 0.019 Uiso calc U . R 1.0 . .
C C25 0.62512(17) 0.36095(15) 0.7578(3) 0.0160(10) Uani d . . . 1.0 . .
H H25 0.614017 0.385759 0.729789 0.019 Uiso calc U . R 1.0 . .
C C26 0.67046(17) 0.21071(14) 0.6818(3) 0.0133(9) Uani d . . . 1.0 . .
C C27 0.67572(17) 0.21075(15) 0.5963(3) 0.0172(10) Uani d . . . 1.0 . .
H H27 0.650207 0.22113 0.562537 0.021 Uiso calc U . R 1.0 . .
C C28 0.71808(19) 0.19570(17) 0.5595(3) 0.0228(12) Uani d . . . 1.0 . .
H H28 0.721047 0.195454 0.50106 0.027 Uiso calc U . R 1.0 . .
C C29 0.75553(17) 0.18124(14) 0.6080(4) 0.0221(11) Uani d . . . 1.0 . .
H H29 0.784583 0.171488 0.583031 0.026 Uiso calc U . R 1.0 . .
C C30 0.75072(19) 0.18094(17) 0.6934(3) 0.0235(12) Uani d . . . 1.0 . .
H H30 0.776378 0.1704 0.726622 0.028 Uiso calc U . R 1.0 . .
C C31 0.70890(19) 0.19585(16) 0.7307(3) 0.0217(11) Uani d . . . 1.0 . .
H H31 0.706233 0.196003 0.789233 0.026 Uiso calc U . R 1.0 . .
C C32 0.60184(18) 0.19737(15) 0.8125(3) 0.0149(10) Uani d . . . 1.0 . .
C C33 0.60600(18) 0.15299(15) 0.8034(3) 0.0168(10) Uani d . . . 1.0 . .
H H33 0.618041 0.14123 0.753311 0.02 Uiso calc U . R 1.0 . .
C C34 0.5924(2) 0.12633(15) 0.8679(3) 0.0242(11) Uani d . . . 1.0 . .
H H34 0.594499 0.096218 0.861498 0.029 Uiso calc U . R 1.0 . .
C C35 0.5758(2) 0.14346(16) 0.9418(3) 0.0264(13) Uani d . . . 1.0 . .
H H35 0.567063 0.125083 0.986068 0.032 Uiso calc U . R 1.0 . .
C C36 0.5718(2) 0.18738(16) 0.9509(3) 0.0251(12) Uani d . . . 1.0 . .
H H36 0.560318 0.199061 1.001432 0.03 Uiso calc U . R 1.0 . .
C C37 0.58463(19) 0.21420(16) 0.8865(3) 0.0199(11) Uani d . . . 1.0 . .
H H37 0.581663 0.244253 0.892857 0.024 Uiso calc U . R 1.0 . .
Br Br1 0.56518(2) 0.40705(2) 0.58359(3) 0.02769(13) Uani d . . . 1.0 . .
Cl Cl2 0.67784(8) 0.28511(6) 0.25704(10) 0.0484(5) Uani d . . . 1.0 . .
Cl Cl1 0.6531(2) 0.28962(15) 0.4324(3) 0.0421(10) Uani d . P . 0.726(12) A 1
C C38 0.6973(3) 0.2739(3) 0.3557(5) 0.034(2) Uani d . P . 0.726(12) A 1
H H38A 0.728072 0.289102 0.366265 0.041 Uiso calc U P R 0.726(12) A 1
H H38B 0.703621 0.242827 0.360644 0.041 Uiso calc U P R 0.726(12) A 1
Cl Cl1A 0.6757(6) 0.2844(4) 0.4351(7) 0.042(3) Uani d . P . 0.274(12) A 2
C C38A 0.6498(7) 0.2698(7) 0.3430(13) 0.029(6) Uani d . P . 0.274(12) A 2
H H38C 0.647051 0.238317 0.342068 0.035 Uiso calc U P R 0.274(12) A 2
H H38D 0.616524 0.281511 0.341612 0.035 Uiso calc U P R 0.274(12) A 2
Cl Cl3 0.69724(8) 0.25637(6) 0.04305(10) 0.0516(5) Uani d . . . 1.0 . .
C C39 0.75 0.25 0.1037(6) 0.059(3) Uani d T P S 1.0 . .
H H39A 0.746089 0.224679 0.139774 0.07 Uiso calc U P R 0.5 . .
H H39B 0.753911 0.275322 0.139772 0.07 Uiso calc U P R 0.5 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1 C2 . 2.185(5) ?
Sb1 C20 . 2.186(4) ?
Sb1 C1 . 2.228(4) ?
P1 C1 . 1.692(5) ?
P1 C14 . 1.806(5) ?
P1 C3 . 1.807(5) ?
P1 C8 . 1.815(5) ?
P2 C1 . 1.678(5) ?
P2 C26 . 1.808(5) ?
P2 C32 . 1.810(5) ?
P2 C21 . 1.818(5) ?
C2 C7 . 1.395(7) ?
C2 C3 . 1.404(6) ?
C3 C4 . 1.387(7) ?
C4 C5 . 1.393(7) ?
C4 H4 . 0.95 ?
C5 C6 . 1.379(7) ?
C5 H5 . 0.95 ?
C6 C7 . 1.387(7) ?
C6 H6 . 0.95 ?
C7 H7 . 0.95 ?
C8 C9 . 1.392(7) ?
C8 C13 . 1.396(7) ?
C9 C10 . 1.386(7) ?
C9 H9 . 0.95 ?
C10 C11 . 1.381(7) ?
C10 H10 . 0.95 ?
C11 C12 . 1.381(7) ?
C11 H11 . 0.95 ?
C12 C13 . 1.392(7) ?
C12 H12 . 0.95 ?
C13 H13 . 0.95 ?
C14 C15 . 1.395(7) ?
C14 C19 . 1.401(7) ?
C15 C16 . 1.401(7) ?
C15 H15 . 0.95 ?
C16 C17 . 1.374(8) ?
C16 H16 . 0.95 ?
C17 C18 . 1.376(8) ?
C17 H17 . 0.95 ?
C18 C19 . 1.392(7) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 C21 . 1.394(7) ?
C20 C25 . 1.396(6) ?
C21 C22 . 1.406(6) ?
C22 C23 . 1.388(7) ?
C22 H22 . 0.95 ?
C23 C24 . 1.389(7) ?
C23 H23 . 0.95 ?
C24 C25 . 1.389(7) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 C27 . 1.392(6) ?
C26 C31 . 1.405(7) ?
C27 C28 . 1.396(7) ?
C27 H27 . 0.95 ?
C28 C29 . 1.376(7) ?
C28 H28 . 0.95 ?
C29 C30 . 1.389(8) ?
C29 H29 . 0.95 ?
C30 C31 . 1.386(7) ?
C30 H30 . 0.95 ?
C31 H31 . 0.95 ?
C32 C37 . 1.392(6) ?
C32 C33 . 1.402(6) ?
C33 C34 . 1.389(7) ?
C33 H33 . 0.95 ?
C34 C35 . 1.389(8) ?
C34 H34 . 0.95 ?
C35 C36 . 1.387(7) ?
C35 H35 . 0.95 ?
C36 C37 . 1.385(7) ?
C36 H36 . 0.95 ?
C37 H37 . 0.95 ?
Cl2 C38A . 1.66(2) ?
Cl2 C38 . 1.722(8) ?
Cl1 C38 . 1.812(10) ?
C38 H38A . 0.99 ?
C38 H38B . 0.99 ?
Cl1A C38A . 1.72(2) ?
C38A H38C . 0.99 ?
C38A H38D . 0.99 ?
Cl3 C39 . 1.771(6) ?
C39 H39A . 0.99 ?
C39 H39B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 Sb1 C20 . . 104.41(17) ?
C2 Sb1 C1 . . 84.01(17) ?
C20 Sb1 C1 . . 83.56(17) ?
C1 P1 C14 . . 119.7(2) ?
C1 P1 C3 . . 105.7(2) ?
C14 P1 C3 . . 106.6(2) ?
C1 P1 C8 . . 111.4(2) ?
C14 P1 C8 . . 106.9(2) ?
C3 P1 C8 . . 105.7(2) ?
C1 P2 C26 . . 113.4(2) ?
C1 P2 C32 . . 118.3(2) ?
C26 P2 C32 . . 105.1(2) ?
C1 P2 C21 . . 104.9(2) ?
C26 P2 C21 . . 106.8(2) ?
C32 P2 C21 . . 107.8(2) ?
P2 C1 P1 . . 134.2(3) ?
P2 C1 Sb1 . . 111.7(2) ?
P1 C1 Sb1 . . 107.7(2) ?
C7 C2 C3 . . 118.4(4) ?
C7 C2 Sb1 . . 125.9(4) ?
C3 C2 Sb1 . . 115.4(3) ?
C4 C3 C2 . . 120.9(4) ?
C4 C3 P1 . . 122.4(4) ?
C2 C3 P1 . . 116.7(4) ?
C3 C4 C5 . . 120.0(5) ?
C3 C4 H4 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
C6 C5 C4 . . 119.1(5) ?
C6 C5 H5 . . 120.4 ?
C4 C5 H5 . . 120.4 ?
C5 C6 C7 . . 121.4(5) ?
C5 C6 H6 . . 119.3 ?
C7 C6 H6 . . 119.3 ?
C6 C7 C2 . . 120.0(5) ?
C6 C7 H7 . . 120.0 ?
C2 C7 H7 . . 120.0 ?
C9 C8 C13 . . 118.9(4) ?
C9 C8 P1 . . 119.2(4) ?
C13 C8 P1 . . 121.8(4) ?
C10 C9 C8 . . 120.9(5) ?
C10 C9 H9 . . 119.6 ?
C8 C9 H9 . . 119.6 ?
C11 C10 C9 . . 120.0(5) ?
C11 C10 H10 . . 120.0 ?
C9 C10 H10 . . 120.0 ?
C12 C11 C10 . . 119.7(5) ?
C12 C11 H11 . . 120.1 ?
C10 C11 H11 . . 120.1 ?
C11 C12 C13 . . 120.8(5) ?
C11 C12 H12 . . 119.6 ?
C13 C12 H12 . . 119.6 ?
C12 C13 C8 . . 119.7(5) ?
C12 C13 H13 . . 120.2 ?
C8 C13 H13 . . 120.2 ?
C15 C14 C19 . . 119.6(5) ?
C15 C14 P1 . . 122.3(4) ?
C19 C14 P1 . . 118.1(4) ?
C14 C15 C16 . . 119.4(5) ?
C14 C15 H15 . . 120.3 ?
C16 C15 H15 . . 120.3 ?
C17 C16 C15 . . 120.3(5) ?
C17 C16 H16 . . 119.9 ?
C15 C16 H16 . . 119.9 ?
C16 C17 C18 . . 120.8(5) ?
C16 C17 H17 . . 119.6 ?
C18 C17 H17 . . 119.6 ?
C17 C18 C19 . . 119.9(5) ?
C17 C18 H18 . . 120.0 ?
C19 C18 H18 . . 120.0 ?
C18 C19 C14 . . 120.0(5) ?
C18 C19 H19 . . 120.0 ?
C14 C19 H19 . . 120.0 ?
C21 C20 C25 . . 119.3(4) ?
C21 C20 Sb1 . . 116.6(3) ?
C25 C20 Sb1 . . 123.8(3) ?
C20 C21 C22 . . 120.7(4) ?
C20 C21 P2 . . 117.9(4) ?
C22 C21 P2 . . 121.4(4) ?
C23 C22 C21 . . 119.5(5) ?
C23 C22 H22 . . 120.3 ?
C21 C22 H22 . . 120.3 ?
C22 C23 C24 . . 119.6(5) ?
C22 C23 H23 . . 120.2 ?
C24 C23 H23 . . 120.2 ?
C25 C24 C23 . . 121.2(5) ?
C25 C24 H24 . . 119.4 ?
C23 C24 H24 . . 119.4 ?
C24 C25 C20 . . 119.7(4) ?
C24 C25 H25 . . 120.2 ?
C20 C25 H25 . . 120.2 ?
C27 C26 C31 . . 118.8(4) ?
C27 C26 P2 . . 119.0(4) ?
C31 C26 P2 . . 122.1(4) ?
C26 C27 C28 . . 120.7(5) ?
C26 C27 H27 . . 119.6 ?
C28 C27 H27 . . 119.6 ?
C29 C28 C27 . . 120.1(5) ?
C29 C28 H28 . . 120.0 ?
C27 C28 H28 . . 120.0 ?
C28 C29 C30 . . 119.8(5) ?
C28 C29 H29 . . 120.1 ?
C30 C29 H29 . . 120.1 ?
C31 C30 C29 . . 120.8(5) ?
C31 C30 H30 . . 119.6 ?
C29 C30 H30 . . 119.6 ?
C30 C31 C26 . . 119.9(5) ?
C30 C31 H31 . . 120.1 ?
C26 C31 H31 . . 120.1 ?
C37 C32 C33 . . 119.6(4) ?
C37 C32 P2 . . 120.4(4) ?
C33 C32 P2 . . 119.9(3) ?
C34 C33 C32 . . 119.6(4) ?
C34 C33 H33 . . 120.2 ?
C32 C33 H33 . . 120.2 ?
C35 C34 C33 . . 120.3(5) ?
C35 C34 H34 . . 119.8 ?
C33 C34 H34 . . 119.8 ?
C36 C35 C34 . . 120.1(5) ?
C36 C35 H35 . . 120.0 ?
C34 C35 H35 . . 120.0 ?
C37 C36 C35 . . 120.0(5) ?
C37 C36 H36 . . 120.0 ?
C35 C36 H36 . . 120.0 ?
C36 C37 C32 . . 120.4(5) ?
C36 C37 H37 . . 119.8 ?
C32 C37 H37 . . 119.8 ?
Cl2 C38 Cl1 . . 111.6(5) ?
Cl2 C38 H38A . . 109.3 ?
Cl1 C38 H38A . . 109.3 ?
Cl2 C38 H38B . . 109.3 ?
Cl1 C38 H38B . . 109.3 ?
H38A C38 H38B . . 108.0 ?
Cl2 C38A Cl1A . . 117.0(13) ?
Cl2 C38A H38C . . 108.0 ?
Cl1A C38A H38C . . 108.0 ?
Cl2 C38A H38D . . 108.0 ?
Cl1A C38A H38D . . 108.0 ?
H38C C38A H38D . . 107.3 ?
Cl3 C39 Cl3 . 14_655 112.6(6) ?
Cl3 C39 H39A . . 109.1 ?
Cl3 C39 H39A 14_655 . 109.1 ?
Cl3 C39 H39B . . 109.1 ?
Cl3 C39 H39B 14_655 . 109.1 ?
H39A C39 H39B . . 107.8 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C26 P2 C1 P1 . . . . 119.0(4) ?
C32 P2 C1 P1 . . . . -4.8(5) ?
C21 P2 C1 P1 . . . . -124.9(4) ?
C26 P2 C1 Sb1 . . . . -93.7(3) ?
C32 P2 C1 Sb1 . . . . 142.6(2) ?
C21 P2 C1 Sb1 . . . . 22.5(3) ?
C14 P1 C1 P2 . . . . -3.2(5) ?
C3 P1 C1 P2 . . . . 117.0(4) ?
C8 P1 C1 P2 . . . . -128.7(4) ?
C14 P1 C1 Sb1 . . . . -151.4(2) ?
C3 P1 C1 Sb1 . . . . -31.3(3) ?
C8 P1 C1 Sb1 . . . . 83.0(2) ?
C7 C2 C3 C4 . . . . -0.6(7) ?
Sb1 C2 C3 C4 . . . . -175.3(3) ?
C7 C2 C3 P1 . . . . -179.4(3) ?
Sb1 C2 C3 P1 . . . . 6.0(4) ?
C1 P1 C3 C4 . . . . -161.0(4) ?
C14 P1 C3 C4 . . . . -32.6(4) ?
C8 P1 C3 C4 . . . . 80.8(4) ?
C1 P1 C3 C2 . . . . 17.7(4) ?
C14 P1 C3 C2 . . . . 146.1(4) ?
C8 P1 C3 C2 . . . . -100.4(4) ?
C2 C3 C4 C5 . . . . -1.0(7) ?
P1 C3 C4 C5 . . . . 177.7(4) ?
C3 C4 C5 C6 . . . . 0.7(7) ?
C4 C5 C6 C7 . . . . 1.2(7) ?
C5 C6 C7 C2 . . . . -2.8(7) ?
C3 C2 C7 C6 . . . . 2.4(7) ?
Sb1 C2 C7 C6 . . . . 176.5(4) ?
C1 P1 C8 C9 . . . . 1.4(5) ?
C14 P1 C8 C9 . . . . -131.0(4) ?
C3 P1 C8 C9 . . . . 115.6(4) ?
C1 P1 C8 C13 . . . . -176.7(4) ?
C14 P1 C8 C13 . . . . 50.8(4) ?
C3 P1 C8 C13 . . . . -62.5(4) ?
C13 C8 C9 C10 . . . . -0.9(7) ?
P1 C8 C9 C10 . . . . -179.1(4) ?
C8 C9 C10 C11 . . . . 0.2(8) ?
C9 C10 C11 C12 . . . . -0.2(8) ?
C10 C11 C12 C13 . . . . 0.9(8) ?
C11 C12 C13 C8 . . . . -1.6(8) ?
C9 C8 C13 C12 . . . . 1.7(7) ?
P1 C8 C13 C12 . . . . 179.8(4) ?
C1 P1 C14 C15 . . . . -111.2(4) ?
C3 P1 C14 C15 . . . . 129.1(4) ?
C8 P1 C14 C15 . . . . 16.5(5) ?
C1 P1 C14 C19 . . . . 70.5(5) ?
C3 P1 C14 C19 . . . . -49.2(4) ?
C8 P1 C14 C19 . . . . -161.8(4) ?
C19 C14 C15 C16 . . . . -0.2(8) ?
P1 C14 C15 C16 . . . . -178.5(4) ?
C14 C15 C16 C17 . . . . 0.1(8) ?
C15 C16 C17 C18 . . . . -0.3(9) ?
C16 C17 C18 C19 . . . . 0.6(9) ?
C17 C18 C19 C14 . . . . -0.7(8) ?
C15 C14 C19 C18 . . . . 0.5(8) ?
P1 C14 C19 C18 . . . . 178.9(4) ?
C25 C20 C21 C22 . . . . 0.1(7) ?
Sb1 C20 C21 C22 . . . . 173.6(4) ?
C25 C20 C21 P2 . . . . -179.0(4) ?
Sb1 C20 C21 P2 . . . . -5.4(5) ?
C1 P2 C21 C20 . . . . -11.7(4) ?
C26 P2 C21 C20 . . . . 108.9(4) ?
C32 P2 C21 C20 . . . . -138.6(4) ?
C1 P2 C21 C22 . . . . 169.2(4) ?
C26 P2 C21 C22 . . . . -70.2(4) ?
C32 P2 C21 C22 . . . . 42.4(5) ?
C20 C21 C22 C23 . . . . 2.0(7) ?
P2 C21 C22 C23 . . . . -179.0(4) ?
C21 C22 C23 C24 . . . . -2.3(7) ?
C22 C23 C24 C25 . . . . 0.6(7) ?
C23 C24 C25 C20 . . . . 1.6(7) ?
C21 C20 C25 C24 . . . . -1.9(7) ?
Sb1 C20 C25 C24 . . . . -174.9(3) ?
C1 P2 C26 C27 . . . . 10.8(5) ?
C32 P2 C26 C27 . . . . 141.5(4) ?
C21 P2 C26 C27 . . . . -104.2(4) ?
C1 P2 C26 C31 . . . . -172.4(4) ?
C32 P2 C26 C31 . . . . -41.7(4) ?
C21 P2 C26 C31 . . . . 72.6(4) ?
C31 C26 C27 C28 . . . . 1.0(7) ?
P2 C26 C27 C28 . . . . 177.9(4) ?
C26 C27 C28 C29 . . . . -1.0(8) ?
C27 C28 C29 C30 . . . . 1.2(8) ?
C28 C29 C30 C31 . . . . -1.3(8) ?
C29 C30 C31 C26 . . . . 1.2(8) ?
C27 C26 C31 C30 . . . . -1.0(7) ?
P2 C26 C31 C30 . . . . -177.8(4) ?
C1 P2 C32 C37 . . . . -92.0(5) ?
C26 P2 C32 C37 . . . . 140.2(4) ?
C21 P2 C32 C37 . . . . 26.6(5) ?
C1 P2 C32 C33 . . . . 84.7(5) ?
C26 P2 C32 C33 . . . . -43.1(5) ?
C21 P2 C32 C33 . . . . -156.7(4) ?
C37 C32 C33 C34 . . . . 0.7(8) ?
P2 C32 C33 C34 . . . . -176.1(4) ?
C32 C33 C34 C35 . . . . -1.4(8) ?
C33 C34 C35 C36 . . . . 1.1(9) ?
C34 C35 C36 C37 . . . . -0.2(9) ?
C35 C36 C37 C32 . . . . -0.5(9) ?
C33 C32 C37 C36 . . . . 0.2(8) ?
P2 C32 C37 C36 . . . . 177.0(4) ?



####################################################################### 
# 
# 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_3_SbF6
_database_code_depnum_ccdc_archive 'CCDC 2312270'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H32 Cl4 F6 P2 Sb2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1061.88

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.6987(6)
_cell_length_b                   15.5168(7)
_cell_length_c                   17.5220(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.9750(10)
_cell_angle_gamma                90
_cell_volume                     3986.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9727
_cell_measurement_theta_min      2.7782
_cell_measurement_theta_max      28.3141
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.063
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080

_exptl_absorpt_coefficient_mu    1.761
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'HELIOS double bounce multilayer mirror'

_diffrn_measurement_device       'Kappa four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            64871
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             9927
_reflns_number_gt                8942
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1687
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.191
_refine_ls_number_reflns         9927
_refine_ls_number_parameters     476
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+40.1206P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.956
_refine_diff_density_min         -1.451
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v8.5.0.27 Release'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb1 0.55490(3) 0.74046(3) 0.58384(2) 0.02897(12) Uani d . . . 1.000000 . .
P P1 0.74125(11) 0.79906(11) 0.67336(9) 0.0278(3) Uani d . . . 1.000000 . .
P P2 0.73793(11) 0.64639(11) 0.55975(9) 0.0280(3) Uani d . . . 1.000000 . .
C C1 0.7020(5) 0.7415(4) 0.5947(4) 0.0308(13) Uani d . . . 1.000000 . .
C C2 0.5625(4) 0.7733(4) 0.7037(4) 0.0306(13) Uani d . . . 1.000000 . .
C C3 0.6475(4) 0.8034(4) 0.7354(4) 0.0301(13) Uani d . . . 1.000000 . .
C C4 0.6572(5) 0.8313(4) 0.8110(4) 0.0325(13) Uani d . . . 1.000000 . .
H H4 0.714180 0.852820 0.831640 0.039000 Uiso calc U . R 1.000000 . .
C C5 0.5828(5) 0.8278(5) 0.8563(4) 0.0358(14) Uani d . . . 1.000000 . .
H H5 0.589855 0.845174 0.908338 0.043000 Uiso calc U . R 1.000000 . .
C C6 0.4989(5) 0.7989(5) 0.8257(4) 0.0361(15) Uani d . . . 1.000000 . .
H H6 0.448330 0.796784 0.856545 0.043000 Uiso calc U . R 1.000000 . .
C C7 0.4891(5) 0.7728(5) 0.7488(4) 0.0328(14) Uani d . . . 1.000000 . .
H H7 0.431046 0.754565 0.727453 0.039000 Uiso calc U . R 1.000000 . .
C C8 0.7721(4) 0.9094(4) 0.6507(4) 0.0309(13) Uani d . . . 1.000000 . .
C C9 0.8168(5) 0.9602(5) 0.7064(4) 0.0360(14) Uani d . . . 1.000000 . .
H H9 0.829015 0.938009 0.756649 0.043000 Uiso calc U . R 1.000000 . .
C C10 0.8440(5) 1.0437(5) 0.6892(4) 0.0375(15) Uani d . . . 1.000000 . .
H H10 0.875461 1.078306 0.727290 0.045000 Uiso calc U . R 1.000000 . .
C C11 0.8250(5) 1.0753(4) 0.6170(4) 0.0371(15) Uani d . . . 1.000000 . .
H H11 0.843851 1.132000 0.605109 0.045000 Uiso calc U . R 1.000000 . .
C C12 0.7788(5) 1.0263(5) 0.5610(4) 0.0397(16) Uani d . . . 1.000000 . .
H H12 0.765015 1.049570 0.511372 0.048000 Uiso calc U . R 1.000000 . .
C C13 0.7525(5) 0.9418(5) 0.5778(4) 0.0340(14) Uani d . . . 1.000000 . .
H H13 0.721600 0.907195 0.539503 0.041000 Uiso calc U . R 1.000000 . .
C C14 0.8417(4) 0.7610(4) 0.7284(4) 0.0295(12) Uani d . . . 1.000000 . .
C C15 0.8360(5) 0.7186(4) 0.7973(4) 0.0347(14) Uani d . . . 1.000000 . .
H H15 0.778117 0.705316 0.815177 0.042000 Uiso calc U . R 1.000000 . .
C C16 0.9151(5) 0.6953(5) 0.8401(4) 0.0384(15) Uani d . . . 1.000000 . .
H H16 0.911280 0.665938 0.887393 0.046000 Uiso calc U . R 1.000000 . .
C C17 0.9999(5) 0.7147(5) 0.8142(5) 0.0425(17) Uani d . . . 1.000000 . .
H H17 1.054098 0.700494 0.844360 0.051000 Uiso calc U . R 1.000000 . .
C C18 1.0049(5) 0.7552(5) 0.7440(5) 0.0437(17) Uani d . . . 1.000000 . .
H H18 1.062798 0.765989 0.725001 0.052000 Uiso calc U . R 1.000000 . .
C C19 0.9271(5) 0.7797(4) 0.7016(4) 0.0349(14) Uani d . . . 1.000000 . .
H H19 0.931102 0.809097 0.654355 0.042000 Uiso calc U . R 1.000000 . .
C C20 0.5653(5) 0.6012(4) 0.5925(4) 0.0301(13) Uani d . . . 1.000000 . .
C C21 0.6505(4) 0.5681(4) 0.5793(4) 0.0291(12) Uani d . . . 1.000000 . .
C C22 0.6651(5) 0.4786(4) 0.5774(4) 0.0313(13) Uani d . . . 1.000000 . .
H H22 0.723358 0.456474 0.567550 0.038000 Uiso calc U . R 1.000000 . .
C C23 0.5944(5) 0.4233(5) 0.5899(4) 0.0350(14) Uani d . . . 1.000000 . .
H H23 0.603972 0.362765 0.588371 0.042000 Uiso calc U . R 1.000000 . .
C C24 0.5084(5) 0.4556(5) 0.6049(4) 0.0346(14) Uani d . . . 1.000000 . .
H H24 0.460425 0.417210 0.615156 0.041000 Uiso calc U . R 1.000000 . .
C C25 0.4933(5) 0.5456(5) 0.6049(4) 0.0331(14) Uani d . . . 1.000000 . .
H H25 0.434647 0.567938 0.613181 0.040000 Uiso calc U . R 1.000000 . .
C C26 0.7412(4) 0.6503(4) 0.4563(4) 0.0313(13) Uani d . . . 1.000000 . .
C C27 0.7445(5) 0.5732(5) 0.4157(4) 0.0361(14) Uani d . . . 1.000000 . .
H H27 0.743787 0.519373 0.441480 0.043000 Uiso calc U . R 1.000000 . .
C C28 0.7490(5) 0.5768(5) 0.3362(4) 0.0388(16) Uani d . . . 1.000000 . .
H H28 0.753131 0.524849 0.307966 0.047000 Uiso calc U . R 1.000000 . .
C C29 0.7476(5) 0.6545(6) 0.2987(4) 0.0411(17) Uani d . . . 1.000000 . .
H H29 0.748906 0.656097 0.244566 0.049000 Uiso calc U . R 1.000000 . .
C C30 0.7443(6) 0.7303(6) 0.3397(4) 0.0446(18) Uani d . . . 1.000000 . .
H H30 0.744526 0.784111 0.313810 0.054000 Uiso calc U . R 1.000000 . .
C C31 0.7407(5) 0.7282(5) 0.4188(4) 0.0377(15) Uani d . . . 1.000000 . .
H H31 0.737888 0.780359 0.446836 0.045000 Uiso calc U . R 1.000000 . .
C C32 0.8465(4) 0.6043(4) 0.5954(4) 0.0319(13) Uani d . . . 1.000000 . .
C C33 0.8555(5) 0.5664(4) 0.6669(4) 0.0331(13) Uani d . . . 1.000000 . .
H H33 0.803890 0.561099 0.696316 0.040000 Uiso calc U . R 1.000000 . .
C C34 0.9391(5) 0.5363(5) 0.6957(4) 0.0398(16) Uani d . . . 1.000000 . .
H H34 0.945405 0.510829 0.745075 0.048000 Uiso calc U . R 1.000000 . .
C C35 1.0142(5) 0.5436(5) 0.6520(5) 0.0447(18) Uani d . . . 1.000000 . .
H H35 1.072067 0.523140 0.671784 0.054000 Uiso calc U . R 1.000000 . .
C C36 1.0052(5) 0.5800(6) 0.5806(5) 0.0462(19) Uani d . . . 1.000000 . .
H H36 1.056704 0.583982 0.550917 0.055000 Uiso calc U . R 1.000000 . .
C C37 0.9227(5) 0.6107(5) 0.5517(4) 0.0394(16) Uani d . . . 1.000000 . .
H H37 0.917053 0.636227 0.502303 0.047000 Uiso calc U . R 1.000000 . .
Cl Cl1 0.53408(15) 0.97905(14) 0.59707(12) 0.0503(5) Uani d . . . 1.000000 . .
Cl Cl2 0.35017(17) 1.03408(15) 0.63037(16) 0.0613(6) Uani d . . . 1.000000 . .
C C38 0.4179(6) 0.9501(6) 0.5970(6) 0.0500(19) Uani d . . . 1.000000 . .
H H38A 0.395140 0.934461 0.544324 0.060000 Uiso calc U . R 1.000000 . .
H H38B 0.412047 0.898754 0.629823 0.060000 Uiso calc U . R 1.000000 . .
Cl Cl3 0.9433(2) 0.8951(2) 0.45382(19) 0.0786(8) Uani d . . . 1.000000 . .
Cl Cl4 0.8993(3) 0.9529(4) 0.2989(2) 0.1273(18) Uani d . . . 1.000000 . .
C C39 0.9311(9) 0.9856(9) 0.3948(7) 0.086(4) Uani d . . . 1.000000 . .
H H39A 0.989290 1.017858 0.396308 0.103000 Uiso calc U . R 1.000000 . .
H H39B 0.883703 1.024215 0.413400 0.103000 Uiso calc U . R 1.000000 . .
Sb Sb2 0.23216(14) 0.73591(13) 0.56904(11) 0.0241(5) Uani d . P . 0.72(2) A 1
F F1 0.3526(6) 0.7117(6) 0.6069(5) 0.0400(6) Uani d . P . 0.72(2) A 1
F F2 0.1115(6) 0.7641(5) 0.5370(5) 0.0400(6) Uani d . P . 0.72(2) A 1
F F3 0.1896(6) 0.6998(7) 0.6613(6) 0.0400(6) Uani d . P . 0.72(2) A 1
F F4 0.2448(7) 0.8496(5) 0.6061(4) 0.0400(6) Uani d . P . 0.72(2) A 1
F F5 0.2715(6) 0.7693(6) 0.4745(5) 0.0400(6) Uani d . P . 0.72(2) A 1
F F6 0.2174(6) 0.6242(7) 0.5332(6) 0.0400(6) Uani d . P . 0.72(2) A 1
Sb Sb2A 0.2392(6) 0.7379(5) 0.5704(4) 0.057(3) Uani d . P . 0.28(2) A 2
F F1A 0.3536(15) 0.6881(15) 0.5969(12) 0.0400(6) Uani d . P . 0.28(2) A 2
F F2A 0.1275(14) 0.7796(14) 0.5223(12) 0.0400(6) Uani d . P . 0.28(2) A 2
F F3A 0.2076(15) 0.7066(17) 0.6688(15) 0.0400(6) Uani d . P . 0.28(2) A 2
F F4A 0.2755(16) 0.8440(13) 0.6096(11) 0.0400(6) Uani d . P . 0.28(2) A 2
F F5A 0.2966(15) 0.7717(15) 0.4807(13) 0.0400(6) Uani d . P . 0.28(2) A 2
F F6A 0.2008(15) 0.6286(19) 0.5238(15) 0.0400(6) Uani d . P . 0.28(2) 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1 C2 . 2.157(7) ?
Sb1 C1 . 2.158(7) ?
Sb1 C20 . 2.171(7) ?
P1 C1 . 1.708(7) ?
P1 C14 . 1.807(7) ?
P1 C3 . 1.814(6) ?
P1 C8 . 1.822(7) ?
P2 C1 . 1.697(7) ?
P2 C32 . 1.795(7) ?
P2 C21 . 1.818(7) ?
P2 C26 . 1.818(7) ?
C2 C7 . 1.380(9) ?
C2 C3 . 1.411(9) ?
C3 C4 . 1.392(9) ?
C4 C5 . 1.396(9) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.384(10) ?
C5 H5 . 0.950000 ?
C6 C7 . 1.406(9) ?
C6 H6 . 0.950000 ?
C7 H7 . 0.950000 ?
C8 C9 . 1.384(10) ?
C8 C13 . 1.385(9) ?
C9 C10 . 1.396(10) ?
C9 H9 . 0.950000 ?
C10 C11 . 1.368(10) ?
C10 H10 . 0.950000 ?
C11 C12 . 1.383(11) ?
C11 H11 . 0.950000 ?
C12 C13 . 1.403(10) ?
C12 H12 . 0.950000 ?
C13 H13 . 0.950000 ?
C14 C15 . 1.382(9) ?
C14 C19 . 1.400(9) ?
C15 C16 . 1.388(10) ?
C15 H15 . 0.950000 ?
C16 C17 . 1.389(11) ?
C16 H16 . 0.950000 ?
C17 C18 . 1.388(12) ?
C17 H17 . 0.950000 ?
C18 C19 . 1.374(11) ?
C18 H18 . 0.950000 ?
C19 H19 . 0.950000 ?
C20 C21 . 1.387(9) ?
C20 C25 . 1.394(9) ?
C21 C22 . 1.406(9) ?
C22 C23 . 1.378(9) ?
C22 H22 . 0.950000 ?
C23 C24 . 1.402(10) ?
C23 H23 . 0.950000 ?
C24 C25 . 1.413(10) ?
C24 H24 . 0.950000 ?
C25 H25 . 0.950000 ?
C26 C31 . 1.376(10) ?
C26 C27 . 1.393(10) ?
C27 C28 . 1.400(9) ?
C27 H27 . 0.950000 ?
C28 C29 . 1.373(11) ?
C28 H28 . 0.950000 ?
C29 C30 . 1.381(12) ?
C29 H29 . 0.950000 ?
C30 C31 . 1.391(10) ?
C30 H30 . 0.950000 ?
C31 H31 . 0.950000 ?
C32 C33 . 1.383(10) ?
C32 C37 . 1.404(9) ?
C33 C34 . 1.377(10) ?
C33 H33 . 0.950000 ?
C34 C35 . 1.391(11) ?
C34 H34 . 0.950000 ?
C35 C36 . 1.372(12) ?
C35 H35 . 0.950000 ?
C36 C37 . 1.366(11) ?
C36 H36 . 0.950000 ?
C37 H37 . 0.950000 ?
Cl1 C38 . 1.765(9) ?
Cl2 C38 . 1.764(9) ?
C38 H38A . 0.990000 ?
C38 H38B . 0.990000 ?
Cl3 C39 . 1.746(14) ?
Cl4 C39 . 1.786(14) ?
C39 H39A . 0.990000 ?
C39 H39B . 0.990000 ?
Sb2 F6 . 1.851(11) ?
Sb2 F3 . 1.859(10) ?
Sb2 F5 . 1.865(9) ?
Sb2 F2 . 1.874(8) ?
Sb2 F1 . 1.884(9) ?
Sb2 F4 . 1.885(8) ?
Sb2A F4A . 1.85(2) ?
Sb2A F1A . 1.88(2) ?
Sb2A F3A . 1.88(3) ?
Sb2A F2A . 1.91(2) ?
Sb2A F5A . 1.91(2) ?
Sb2A F6A . 1.95(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 Sb1 C1 . . 85.9(2) ?
C2 Sb1 C20 . . 99.7(2) ?
C1 Sb1 C20 . . 86.3(3) ?
C1 P1 C14 . . 118.6(3) ?
C1 P1 C3 . . 105.9(3) ?
C14 P1 C3 . . 108.6(3) ?
C1 P1 C8 . . 113.0(3) ?
C14 P1 C8 . . 102.5(3) ?
C3 P1 C8 . . 107.8(3) ?
C1 P2 C32 . . 118.8(3) ?
C1 P2 C21 . . 105.8(3) ?
C32 P2 C21 . . 108.3(3) ?
C1 P2 C26 . . 111.2(3) ?
C32 P2 C26 . . 105.9(3) ?
C21 P2 C26 . . 106.1(3) ?
P2 C1 P1 . . 130.6(4) ?
P2 C1 Sb1 . . 107.2(3) ?
P1 C1 Sb1 . . 110.8(3) ?
C7 C2 C3 . . 118.9(6) ?
C7 C2 Sb1 . . 124.4(5) ?
C3 C2 Sb1 . . 116.4(4) ?
C4 C3 C2 . . 120.4(6) ?
C4 C3 P1 . . 123.4(5) ?
C2 C3 P1 . . 116.2(5) ?
C3 C4 C5 . . 119.8(6) ?
C3 C4 H4 . . 120.100000 ?
C5 C4 H4 . . 120.100000 ?
C6 C5 C4 . . 120.3(6) ?
C6 C5 H5 . . 119.900000 ?
C4 C5 H5 . . 119.900000 ?
C5 C6 C7 . . 119.6(6) ?
C5 C6 H6 . . 120.200000 ?
C7 C6 H6 . . 120.200000 ?
C2 C7 C6 . . 120.9(7) ?
C2 C7 H7 . . 119.500000 ?
C6 C7 H7 . . 119.500000 ?
C9 C8 C13 . . 120.1(6) ?
C9 C8 P1 . . 119.6(5) ?
C13 C8 P1 . . 120.2(5) ?
C8 C9 C10 . . 120.4(7) ?
C8 C9 H9 . . 119.800000 ?
C10 C9 H9 . . 119.800000 ?
C11 C10 C9 . . 119.2(7) ?
C11 C10 H10 . . 120.400000 ?
C9 C10 H10 . . 120.400000 ?
C10 C11 C12 . . 121.3(7) ?
C10 C11 H11 . . 119.400000 ?
C12 C11 H11 . . 119.400000 ?
C11 C12 C13 . . 119.6(7) ?
C11 C12 H12 . . 120.200000 ?
C13 C12 H12 . . 120.200000 ?
C8 C13 C12 . . 119.4(7) ?
C8 C13 H13 . . 120.300000 ?
C12 C13 H13 . . 120.300000 ?
C15 C14 C19 . . 120.2(6) ?
C15 C14 P1 . . 121.7(5) ?
C19 C14 P1 . . 118.1(5) ?
C14 C15 C16 . . 119.8(7) ?
C14 C15 H15 . . 120.100000 ?
C16 C15 H15 . . 120.100000 ?
C15 C16 C17 . . 120.3(7) ?
C15 C16 H16 . . 119.900000 ?
C17 C16 H16 . . 119.900000 ?
C18 C17 C16 . . 119.4(7) ?
C18 C17 H17 . . 120.300000 ?
C16 C17 H17 . . 120.300000 ?
C19 C18 C17 . . 120.8(7) ?
C19 C18 H18 . . 119.600000 ?
C17 C18 H18 . . 119.600000 ?
C18 C19 C14 . . 119.5(7) ?
C18 C19 H19 . . 120.300000 ?
C14 C19 H19 . . 120.300000 ?
C21 C20 C25 . . 120.1(6) ?
C21 C20 Sb1 . . 114.6(5) ?
C25 C20 Sb1 . . 125.2(5) ?
C20 C21 C22 . . 120.6(6) ?
C20 C21 P2 . . 116.3(5) ?
C22 C21 P2 . . 123.0(5) ?
C23 C22 C21 . . 119.6(6) ?
C23 C22 H22 . . 120.200000 ?
C21 C22 H22 . . 120.200000 ?
C22 C23 C24 . . 120.4(7) ?
C22 C23 H23 . . 119.800000 ?
C24 C23 H23 . . 119.800000 ?
C23 C24 C25 . . 119.8(6) ?
C23 C24 H24 . . 120.100000 ?
C25 C24 H24 . . 120.100000 ?
C20 C25 C24 . . 119.4(6) ?
C20 C25 H25 . . 120.300000 ?
C24 C25 H25 . . 120.300000 ?
C31 C26 C27 . . 120.6(6) ?
C31 C26 P2 . . 120.4(5) ?
C27 C26 P2 . . 119.0(5) ?
C26 C27 C28 . . 118.6(7) ?
C26 C27 H27 . . 120.700000 ?
C28 C27 H27 . . 120.700000 ?
C29 C28 C27 . . 120.8(7) ?
C29 C28 H28 . . 119.600000 ?
C27 C28 H28 . . 119.600000 ?
C28 C29 C30 . . 119.9(7) ?
C28 C29 H29 . . 120.000000 ?
C30 C29 H29 . . 120.000000 ?
C29 C30 C31 . . 120.2(8) ?
C29 C30 H30 . . 119.900000 ?
C31 C30 H30 . . 119.900000 ?
C26 C31 C30 . . 119.9(7) ?
C26 C31 H31 . . 120.100000 ?
C30 C31 H31 . . 120.100000 ?
C33 C32 C37 . . 119.6(6) ?
C33 C32 P2 . . 119.8(5) ?
C37 C32 P2 . . 120.6(6) ?
C34 C33 C32 . . 120.3(7) ?
C34 C33 H33 . . 119.900000 ?
C32 C33 H33 . . 119.900000 ?
C33 C34 C35 . . 119.6(7) ?
C33 C34 H34 . . 120.200000 ?
C35 C34 H34 . . 120.200000 ?
C36 C35 C34 . . 120.3(7) ?
C36 C35 H35 . . 119.800000 ?
C34 C35 H35 . . 119.800000 ?
C37 C36 C35 . . 120.6(7) ?
C37 C36 H36 . . 119.700000 ?
C35 C36 H36 . . 119.700000 ?
C36 C37 C32 . . 119.7(7) ?
C36 C37 H37 . . 120.200000 ?
C32 C37 H37 . . 120.200000 ?
Cl2 C38 Cl1 . . 112.3(5) ?
Cl2 C38 H38A . . 109.100000 ?
Cl1 C38 H38A . . 109.100000 ?
Cl2 C38 H38B . . 109.100000 ?
Cl1 C38 H38B . . 109.100000 ?
H38A C38 H38B . . 107.900000 ?
Cl3 C39 Cl4 . . 109.7(8) ?
Cl3 C39 H39A . . 109.700000 ?
Cl4 C39 H39A . . 109.700000 ?
Cl3 C39 H39B . . 109.700000 ?
Cl4 C39 H39B . . 109.700000 ?
H39A C39 H39B . . 108.200000 ?
F6 Sb2 F3 . . 88.5(5) ?
F6 Sb2 F5 . . 89.7(4) ?
F3 Sb2 F5 . . 177.8(4) ?
F6 Sb2 F2 . . 91.7(3) ?
F3 Sb2 F2 . . 87.8(5) ?
F5 Sb2 F2 . . 90.9(3) ?
F6 Sb2 F1 . . 91.0(3) ?
F3 Sb2 F1 . . 89.9(4) ?
F5 Sb2 F1 . . 91.5(4) ?
F2 Sb2 F1 . . 176.4(4) ?
F6 Sb2 F4 . . 178.9(4) ?
F3 Sb2 F4 . . 90.8(4) ?
F5 Sb2 F4 . . 91.0(4) ?
F2 Sb2 F4 . . 87.4(3) ?
F1 Sb2 F4 . . 89.9(3) ?
F4A Sb2A F1A . . 92.5(8) ?
F4A Sb2A F3A . . 88.4(10) ?
F1A Sb2A F3A . . 86.6(10) ?
F4A Sb2A F2A . . 94.5(9) ?
F1A Sb2A F2A . . 167.8(11) ?
F3A Sb2A F2A . . 103.5(10) ?
F4A Sb2A F5A . . 85.9(10) ?
F1A Sb2A F5A . . 83.0(9) ?
F3A Sb2A F5A . . 167.9(10) ?
F2A Sb2A F5A . . 87.7(8) ?
F4A Sb2A F6A . . 177.1(10) ?
F1A Sb2A F6A . . 88.5(9) ?
F3A Sb2A F6A . . 94.4(11) ?
F2A Sb2A F6A . . 84.0(9) ?
F5A Sb2A F6A . . 91.5(11) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C32 P2 C1 P1 . . . . -14.0(7) ?
C21 P2 C1 P1 . . . . 107.8(5) ?
C26 P2 C1 P1 . . . . -137.4(5) ?
C32 P2 C1 Sb1 . . . . -153.1(3) ?
C21 P2 C1 Sb1 . . . . -31.2(4) ?
C26 P2 C1 Sb1 . . . . 83.6(4) ?
C14 P1 C1 P2 . . . . 4.6(7) ?
C3 P1 C1 P2 . . . . -117.6(5) ?
C8 P1 C1 P2 . . . . 124.6(5) ?
C14 P1 C1 Sb1 . . . . 142.6(3) ?
C3 P1 C1 Sb1 . . . . 20.4(4) ?
C8 P1 C1 Sb1 . . . . -97.5(4) ?
C7 C2 C3 C4 . . . . 0.6(10) ?
Sb1 C2 C3 C4 . . . . 175.8(5) ?
C7 C2 C3 P1 . . . . 178.3(5) ?
Sb1 C2 C3 P1 . . . . -6.4(7) ?
C1 P1 C3 C4 . . . . 168.2(6) ?
C14 P1 C3 C4 . . . . 39.9(7) ?
C8 P1 C3 C4 . . . . -70.5(6) ?
C1 P1 C3 C2 . . . . -9.5(6) ?
C14 P1 C3 C2 . . . . -137.8(5) ?
C8 P1 C3 C2 . . . . 111.8(5) ?
C2 C3 C4 C5 . . . . 1.5(10) ?
P1 C3 C4 C5 . . . . -176.1(5) ?
C3 C4 C5 C6 . . . . -1.9(11) ?
C4 C5 C6 C7 . . . . 0.3(11) ?
C3 C2 C7 C6 . . . . -2.2(10) ?
Sb1 C2 C7 C6 . . . . -177.0(5) ?
C5 C6 C7 C2 . . . . 1.8(11) ?
C1 P1 C8 C9 . . . . -171.0(5) ?
C14 P1 C8 C9 . . . . -42.2(6) ?
C3 P1 C8 C9 . . . . 72.3(6) ?
C1 P1 C8 C13 . . . . 7.8(7) ?
C14 P1 C8 C13 . . . . 136.5(6) ?
C3 P1 C8 C13 . . . . -109.0(6) ?
C13 C8 C9 C10 . . . . -1.2(10) ?
P1 C8 C9 C10 . . . . 177.5(5) ?
C8 C9 C10 C11 . . . . 0.8(11) ?
C9 C10 C11 C12 . . . . 0.4(11) ?
C10 C11 C12 C13 . . . . -1.3(11) ?
C9 C8 C13 C12 . . . . 0.3(10) ?
P1 C8 C13 C12 . . . . -178.4(5) ?
C11 C12 C13 C8 . . . . 1.0(10) ?
C1 P1 C14 C15 . . . . -102.8(6) ?
C3 P1 C14 C15 . . . . 18.0(7) ?
C8 P1 C14 C15 . . . . 131.9(6) ?
C1 P1 C14 C19 . . . . 80.5(6) ?
C3 P1 C14 C19 . . . . -158.7(5) ?
C8 P1 C14 C19 . . . . -44.7(6) ?
C19 C14 C15 C16 . . . . 0.7(10) ?
P1 C14 C15 C16 . . . . -175.9(5) ?
C14 C15 C16 C17 . . . . 0.2(11) ?
C15 C16 C17 C18 . . . . -2.1(11) ?
C16 C17 C18 C19 . . . . 3.1(12) ?
C17 C18 C19 C14 . . . . -2.2(11) ?
C15 C14 C19 C18 . . . . 0.3(10) ?
P1 C14 C19 C18 . . . . 177.0(5) ?
C25 C20 C21 C22 . . . . 0.8(10) ?
Sb1 C20 C21 C22 . . . . -175.2(5) ?
C25 C20 C21 P2 . . . . 177.4(5) ?
Sb1 C20 C21 P2 . . . . 1.4(6) ?
C1 P2 C21 C20 . . . . 20.5(6) ?
C32 P2 C21 C20 . . . . 148.9(5) ?
C26 P2 C21 C20 . . . . -97.8(5) ?
C1 P2 C21 C22 . . . . -163.0(6) ?
C32 P2 C21 C22 . . . . -34.6(6) ?
C26 P2 C21 C22 . . . . 78.7(6) ?
C20 C21 C22 C23 . . . . -1.1(10) ?
P2 C21 C22 C23 . . . . -177.4(5) ?
C21 C22 C23 C24 . . . . -0.4(10) ?
C22 C23 C24 C25 . . . . 2.0(10) ?
C21 C20 C25 C24 . . . . 0.8(10) ?
Sb1 C20 C25 C24 . . . . 176.4(5) ?
C23 C24 C25 C20 . . . . -2.3(10) ?
C1 P2 C26 C31 . . . . 17.6(7) ?
C32 P2 C26 C31 . . . . -112.8(6) ?
C21 P2 C26 C31 . . . . 132.2(6) ?
C1 P2 C26 C27 . . . . -162.7(5) ?
C32 P2 C26 C27 . . . . 66.9(6) ?
C21 P2 C26 C27 . . . . -48.1(6) ?
C31 C26 C27 C28 . . . . 1.1(10) ?
P2 C26 C27 C28 . . . . -178.6(5) ?
C26 C27 C28 C29 . . . . -1.8(11) ?
C27 C28 C29 C30 . . . . 1.9(11) ?
C28 C29 C30 C31 . . . . -1.2(12) ?
C27 C26 C31 C30 . . . . -0.5(11) ?
P2 C26 C31 C30 . . . . 179.2(6) ?
C29 C30 C31 C26 . . . . 0.6(12) ?
C1 P2 C32 C33 . . . . 76.0(6) ?
C21 P2 C32 C33 . . . . -44.6(6) ?
C26 P2 C32 C33 . . . . -158.1(5) ?
C1 P2 C32 C37 . . . . -103.1(6) ?
C21 P2 C32 C37 . . . . 136.4(6) ?
C26 P2 C32 C37 . . . . 22.9(7) ?
C37 C32 C33 C34 . . . . 1.0(10) ?
P2 C32 C33 C34 . . . . -178.0(5) ?
C32 C33 C34 C35 . . . . -0.6(11) ?
C33 C34 C35 C36 . . . . -0.3(12) ?
C34 C35 C36 C37 . . . . 0.8(12) ?
C35 C36 C37 C32 . . . . -0.4(12) ?
C33 C32 C37 C36 . . . . -0.5(11) ?
P2 C32 C37 C36 . . . . 178.5(6) ?


####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2312274'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H34 Au Bi Cl8 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1266.16

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_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                   11.6409(4)
_cell_length_b                   23.1633(9)
_cell_length_c                   15.8194(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.161(2)
_cell_angle_gamma                90
_cell_volume                     4232.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.9083
_cell_measurement_theta_max      28.2395
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.107
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2408

_exptl_absorpt_coefficient_mu    8.225
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_T_max  0.47

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'HELIOS double bounce multilayer mirror'

_diffrn_measurement_device       'Kappa four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonIII'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            69871
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             10507
_reflns_number_gt                8608
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0681
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_number_reflns         10507
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²+9.3328P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.417
_refine_diff_density_min         -0.941
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi Bi1 0.37354(2) 0.45188(2) 0.74546(2) 0.01285(5) Uani d . . . 1.000000 . .
Au Au1 0.44435(2) 0.33883(2) 0.62401(2) 0.01368(5) Uani d . . . 1.000000 . .
Cl Cl1 0.40556(10) 0.53803(5) 0.86393(8) 0.0200(2) Uani d . . . 1.000000 . .
Cl Cl2 0.62031(9) 0.31398(4) 0.58153(7) 0.0128(2) Uani d . . . 1.000000 . .
P P1 0.24293(10) 0.31812(5) 0.74195(8) 0.0126(2) Uani d . . . 1.000000 . .
P P2 0.19085(10) 0.39963(5) 0.59292(8) 0.0128(2) Uani d . . . 1.000000 . .
C C1 0.2910(4) 0.36205(18) 0.6635(3) 0.0124(9) Uani d . . . 1.000000 . .
C C2 0.3360(4) 0.33210(18) 0.8385(3) 0.0121(9) Uani d . . . 1.000000 . .
C C3 0.3817(4) 0.38795(18) 0.8533(3) 0.0133(9) Uani d . . . 1.000000 . .
C C4 0.4467(4) 0.3997(2) 0.9311(3) 0.0180(10) Uani d . . . 1.000000 . .
H H4 0.477837 0.437182 0.942314 0.022000 Uiso calc U . R 1.000000 . .
C C5 0.4662(4) 0.3571(2) 0.9923(3) 0.0219(11) Uani d . . . 1.000000 . .
H H5 0.512028 0.365654 1.044811 0.026000 Uiso calc U . R 1.000000 . .
C C6 0.4205(5) 0.3021(2) 0.9790(3) 0.0244(11) Uani d . . . 1.000000 . .
H H6 0.434360 0.273298 1.021742 0.029000 Uiso calc U . R 1.000000 . .
C C7 0.3541(4) 0.2899(2) 0.9021(3) 0.0221(11) Uani d . . . 1.000000 . .
H H7 0.320699 0.252682 0.892515 0.026000 Uiso calc U . R 1.000000 . .
C C8 0.2485(4) 0.24042(19) 0.7279(3) 0.0153(9) Uani d . . . 1.000000 . .
C C9 0.3371(4) 0.2135(2) 0.6927(3) 0.0228(11) Uani d . . . 1.000000 . .
H H9 0.391790 0.236150 0.667400 0.027000 Uiso calc U . R 1.000000 . .
C C10 0.3473(5) 0.1536(2) 0.6938(4) 0.0298(13) Uani d . . . 1.000000 . .
H H10 0.408014 0.135599 0.668587 0.036000 Uiso calc U . R 1.000000 . .
C C11 0.2698(5) 0.1206(2) 0.7312(3) 0.0249(12) Uani d . . . 1.000000 . .
H H11 0.276767 0.079733 0.731742 0.030000 Uiso calc U . R 1.000000 . .
C C12 0.1820(5) 0.1466(2) 0.7677(3) 0.0234(11) Uani d . . . 1.000000 . .
H H12 0.128858 0.123516 0.793827 0.028000 Uiso calc U . R 1.000000 . .
C C13 0.1705(4) 0.2061(2) 0.7669(3) 0.0212(11) Uani d . . . 1.000000 . .
H H13 0.109865 0.223688 0.792728 0.025000 Uiso calc U . R 1.000000 . .
C C14 0.0974(4) 0.33290(19) 0.7634(3) 0.0154(9) Uani d . . . 1.000000 . .
C C15 0.0030(4) 0.30974(19) 0.7102(3) 0.0183(10) Uani d . . . 1.000000 . .
H H15 0.016172 0.286255 0.663070 0.022000 Uiso calc U . R 1.000000 . .
C C16 -0.1085(4) 0.3210(2) 0.7260(4) 0.0245(12) Uani d . . . 1.000000 . .
H H16 -0.172006 0.305059 0.689921 0.029000 Uiso calc U . R 1.000000 . .
C C17 -0.1282(4) 0.3552(2) 0.7941(4) 0.0273(12) Uani d . . . 1.000000 . .
H H17 -0.205322 0.362869 0.804688 0.033000 Uiso calc U . R 1.000000 . .
C C18 -0.0365(4) 0.3785(2) 0.8467(4) 0.0235(11) Uani d . . . 1.000000 . .
H H18 -0.050661 0.402275 0.893203 0.028000 Uiso calc U . R 1.000000 . .
C C19 0.0762(4) 0.36724(18) 0.8321(3) 0.0160(10) Uani d . . . 1.000000 . .
H H19 0.139161 0.382953 0.868974 0.019000 Uiso calc U . R 1.000000 . .
C C20 0.1118(4) 0.44601(18) 0.6574(3) 0.0142(9) Uani d . . . 1.000000 . .
C C21 0.1798(4) 0.47291(19) 0.7259(3) 0.0152(9) Uani d . . . 1.000000 . .
C C22 0.1272(4) 0.51040(19) 0.7779(3) 0.0165(10) Uani d . . . 1.000000 . .
H H22 0.172477 0.529787 0.823332 0.020000 Uiso calc U . R 1.000000 . .
C C23 0.0081(4) 0.51954(19) 0.7633(3) 0.0197(10) Uani d . . . 1.000000 . .
H H23 -0.027901 0.544386 0.799887 0.024000 Uiso calc U . R 1.000000 . .
C C24 -0.0583(4) 0.4926(2) 0.6956(3) 0.0199(10) Uani d . . . 1.000000 . .
H H24 -0.139384 0.499145 0.685812 0.024000 Uiso calc U . R 1.000000 . .
C C25 -0.0064(4) 0.45620(19) 0.6427(3) 0.0159(10) Uani d . . . 1.000000 . .
H H25 -0.051752 0.438095 0.595983 0.019000 Uiso calc U . R 1.000000 . .
C C26 0.2639(4) 0.44710(19) 0.5261(3) 0.0141(9) Uani d . . . 1.000000 . .
C C27 0.3263(4) 0.4235(2) 0.4647(3) 0.0185(10) Uani d . . . 1.000000 . .
H H27 0.330472 0.382820 0.458377 0.022000 Uiso calc U . R 1.000000 . .
C C28 0.3821(4) 0.4592(2) 0.4131(3) 0.0220(11) Uani d . . . 1.000000 . .
H H28 0.426062 0.442935 0.372284 0.026000 Uiso calc U . R 1.000000 . .
C C29 0.3746(4) 0.5184(2) 0.4203(3) 0.0240(11) Uani d . . . 1.000000 . .
H H29 0.412227 0.542808 0.384103 0.029000 Uiso calc U . R 1.000000 . .
C C30 0.3120(4) 0.5419(2) 0.4804(3) 0.0233(11) Uani d . . . 1.000000 . .
H H30 0.306906 0.582659 0.485096 0.028000 Uiso calc U . R 1.000000 . .
C C31 0.2567(4) 0.50744(19) 0.5338(3) 0.0180(10) Uani d . . . 1.000000 . .
H H31 0.214409 0.524208 0.575159 0.022000 Uiso calc U . R 1.000000 . .
C C32 0.0949(4) 0.35780(19) 0.5185(3) 0.0145(9) Uani d . . . 1.000000 . .
C C33 0.0153(4) 0.3855(2) 0.4589(3) 0.0209(11) Uani d . . . 1.000000 . .
H H33 0.013186 0.426454 0.456665 0.025000 Uiso calc U . R 1.000000 . .
C C34 -0.0608(4) 0.3535(3) 0.4027(3) 0.0284(12) Uani d . . . 1.000000 . .
H H34 -0.115880 0.372433 0.362636 0.034000 Uiso calc U . R 1.000000 . .
C C35 -0.0558(5) 0.2940(3) 0.4056(3) 0.0295(13) Uani d . . . 1.000000 . .
H H35 -0.108748 0.271960 0.367928 0.035000 Uiso calc U . R 1.000000 . .
C C36 0.0250(5) 0.2661(2) 0.4622(3) 0.0276(12) Uani d . . . 1.000000 . .
H H36 0.028185 0.225071 0.462586 0.033000 Uiso calc U . R 1.000000 . .
C C37 0.1019(4) 0.2973(2) 0.5189(3) 0.0222(11) Uani d . . . 1.000000 . .
H H37 0.158426 0.277969 0.557320 0.027000 Uiso calc U . R 1.000000 . .
Cl Cl3 0.62504(13) 0.24407(7) 0.29130(10) 0.0402(4) Uani d . . . 1.000000 . .
Cl Cl4 0.62949(13) 0.36810(7) 0.31598(12) 0.0437(4) Uani d . . . 1.000000 . .
C C38 0.6104(6) 0.3005(3) 0.3633(4) 0.0457(17) Uani d . . . 1.000000 . .
H H38A 0.668511 0.295839 0.414136 0.055000 Uiso calc U . R 1.000000 . .
H H38B 0.532497 0.298824 0.382235 0.055000 Uiso calc U . R 1.000000 . .
Cl Cl6 0.30306(12) 0.53085(6) 0.15785(10) 0.0327(3) Uani d . . . 1.000000 . .
C C39 0.2942(5) 0.4938(3) 0.0599(4) 0.0374(15) Uani d . . . 1.000000 . .
H H39A 0.324848 0.518682 0.017094 0.045000 Uiso calc U P R 0.68(9) A 1
H H39B 0.342729 0.458589 0.067075 0.045000 Uiso calc U P R 0.68(9) A 1
H H39C 0.310187 0.521196 0.014856 0.045000 Uiso calc U P R 0.32(9) A 2
H H39D 0.354700 0.463513 0.064010 0.045000 Uiso calc U P R 0.32(9) A 2
Cl Cl5 0.1510(10) 0.4743(6) 0.0231(9) 0.048(3) Uani d . P . 0.68(9) A 1
Cl Cl5A 0.160(3) 0.462(3) 0.031(2) 0.080(8) Uani d . P . 0.32(9) A 2
Cl Cl7 0.76506(15) 0.33520(9) -0.00496(11) 0.0546(5) Uani d . . . 1.000000 . .
Cl Cl8 0.90139(14) 0.33351(6) 0.16205(11) 0.0442(4) Uani d . . . 1.000000 . .
C C40 0.7606(5) 0.3311(2) 0.1053(3) 0.0275(12) Uani d . . . 1.000000 . .
H H40A 0.722145 0.294761 0.118833 0.033000 Uiso calc U . R 1.000000 . .
H H40B 0.714370 0.363712 0.123397 0.033000 Uiso calc U . R 1.000000 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Bi1 C3 . 2.252(4) ?
Bi1 C21 . 2.290(5) ?
Bi1 C1 . 2.574(4) ?
Bi1 Cl1 . 2.7311(11) ?
Bi1 Au1 . 3.4094(3) ?
Au1 C1 . 2.035(4) ?
Au1 Cl2 . 2.3068(10) ?
P1 C1 . 1.751(5) ?
P1 C2 . 1.789(5) ?
P1 C14 . 1.801(5) ?
P1 C8 . 1.816(5) ?
P2 C1 . 1.743(4) ?
P2 C32 . 1.801(5) ?
P2 C26 . 1.810(5) ?
P2 C20 . 1.810(5) ?
C2 C7 . 1.399(6) ?
C2 C3 . 1.407(6) ?
C3 C4 . 1.389(6) ?
C4 C5 . 1.381(7) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.386(7) ?
C5 H5 . 0.950000 ?
C6 C7 . 1.386(7) ?
C6 H6 . 0.950000 ?
C7 H7 . 0.950000 ?
C8 C9 . 1.381(7) ?
C8 C13 . 1.407(6) ?
C9 C10 . 1.393(6) ?
C9 H9 . 0.950000 ?
C10 C11 . 1.372(7) ?
C10 H10 . 0.950000 ?
C11 C12 . 1.374(7) ?
C11 H11 . 0.950000 ?
C12 C13 . 1.385(6) ?
C12 H12 . 0.950000 ?
C13 H13 . 0.950000 ?
C14 C19 . 1.393(6) ?
C14 C15 . 1.405(6) ?
C15 C16 . 1.377(7) ?
C15 H15 . 0.950000 ?
C16 C17 . 1.380(8) ?
C16 H16 . 0.950000 ?
C17 C18 . 1.379(7) ?
C17 H17 . 0.950000 ?
C18 C19 . 1.385(7) ?
C18 H18 . 0.950000 ?
C19 H19 . 0.950000 ?
C20 C25 . 1.387(6) ?
C20 C21 . 1.405(6) ?
C21 C22 . 1.390(6) ?
C22 C23 . 1.393(7) ?
C22 H22 . 0.950000 ?
C23 C24 . 1.388(7) ?
C23 H23 . 0.950000 ?
C24 C25 . 1.379(6) ?
C24 H24 . 0.950000 ?
C25 H25 . 0.950000 ?
C26 C27 . 1.395(6) ?
C26 C31 . 1.406(6) ?
C27 C28 . 1.380(7) ?
C27 H27 . 0.950000 ?
C28 C29 . 1.378(7) ?
C28 H28 . 0.950000 ?
C29 C30 . 1.380(7) ?
C29 H29 . 0.950000 ?
C30 C31 . 1.378(7) ?
C30 H30 . 0.950000 ?
C31 H31 . 0.950000 ?
C32 C33 . 1.393(6) ?
C32 C37 . 1.405(6) ?
C33 C34 . 1.389(7) ?
C33 H33 . 0.950000 ?
C34 C35 . 1.381(8) ?
C34 H34 . 0.950000 ?
C35 C36 . 1.377(8) ?
C35 H35 . 0.950000 ?
C36 C37 . 1.388(7) ?
C36 H36 . 0.950000 ?
C37 H37 . 0.950000 ?
Cl3 C38 . 1.757(6) ?
Cl4 C38 . 1.761(7) ?
C38 H38A . 0.990000 ?
C38 H38B . 0.990000 ?
Cl6 C39 . 1.763(6) ?
C39 Cl5A . 1.74(3) ?
C39 Cl5 . 1.755(12) ?
C39 H39A . 0.990000 ?
C39 H39B . 0.990000 ?
C39 H39C . 0.990000 ?
C39 H39D . 0.990000 ?
Cl7 C40 . 1.753(6) ?
Cl8 C40 . 1.769(5) ?
C40 H40A . 0.990000 ?
C40 H40B . 0.990000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 Bi1 C21 . . 100.97(16) ?
C3 Bi1 C1 . . 80.09(15) ?
C21 Bi1 C1 . . 78.72(15) ?
C3 Bi1 Cl1 . . 88.37(11) ?
C21 Bi1 Cl1 . . 89.17(12) ?
C1 Bi1 Cl1 . . 161.27(11) ?
C3 Bi1 Au1 . . 86.07(11) ?
C21 Bi1 Au1 . . 112.97(12) ?
C1 Bi1 Au1 . . 36.51(10) ?
Cl1 Bi1 Au1 . . 157.82(3) ?
C1 Au1 Cl2 . . 178.67(13) ?
C1 Au1 Bi1 . . 48.80(12) ?
Cl2 Au1 Bi1 . . 129.91(3) ?
C1 P1 C2 . . 106.7(2) ?
C1 P1 C14 . . 114.5(2) ?
C2 P1 C14 . . 106.7(2) ?
C1 P1 C8 . . 118.0(2) ?
C2 P1 C8 . . 104.9(2) ?
C14 P1 C8 . . 105.1(2) ?
C1 P2 C32 . . 117.4(2) ?
C1 P2 C26 . . 110.6(2) ?
C32 P2 C26 . . 104.1(2) ?
C1 P2 C20 . . 106.4(2) ?
C32 P2 C20 . . 111.7(2) ?
C26 P2 C20 . . 106.1(2) ?
P2 C1 P1 . . 119.8(3) ?
P2 C1 Au1 . . 118.6(2) ?
P1 C1 Au1 . . 115.7(2) ?
P2 C1 Bi1 . . 95.55(18) ?
P1 C1 Bi1 . . 104.2(2) ?
Au1 C1 Bi1 . . 94.70(16) ?
C7 C2 C3 . . 120.2(4) ?
C7 C2 P1 . . 120.6(3) ?
C3 C2 P1 . . 119.0(3) ?
C4 C3 C2 . . 118.6(4) ?
C4 C3 Bi1 . . 120.7(3) ?
C2 C3 Bi1 . . 120.0(3) ?
C5 C4 C3 . . 120.4(4) ?
C5 C4 H4 . . 119.800000 ?
C3 C4 H4 . . 119.800000 ?
C4 C5 C6 . . 121.5(5) ?
C4 C5 H5 . . 119.300000 ?
C6 C5 H5 . . 119.300000 ?
C5 C6 C7 . . 118.9(5) ?
C5 C6 H6 . . 120.600000 ?
C7 C6 H6 . . 120.600000 ?
C6 C7 C2 . . 120.4(5) ?
C6 C7 H7 . . 119.800000 ?
C2 C7 H7 . . 119.800000 ?
C9 C8 C13 . . 118.6(4) ?
C9 C8 P1 . . 122.4(4) ?
C13 C8 P1 . . 118.2(4) ?
C8 C9 C10 . . 120.7(5) ?
C8 C9 H9 . . 119.600000 ?
C10 C9 H9 . . 119.600000 ?
C11 C10 C9 . . 120.1(5) ?
C11 C10 H10 . . 120.000000 ?
C9 C10 H10 . . 120.000000 ?
C10 C11 C12 . . 120.1(5) ?
C10 C11 H11 . . 120.000000 ?
C12 C11 H11 . . 120.000000 ?
C11 C12 C13 . . 120.6(5) ?
C11 C12 H12 . . 119.700000 ?
C13 C12 H12 . . 119.700000 ?
C12 C13 C8 . . 120.0(5) ?
C12 C13 H13 . . 120.000000 ?
C8 C13 H13 . . 120.000000 ?
C19 C14 C15 . . 119.0(4) ?
C19 C14 P1 . . 121.2(4) ?
C15 C14 P1 . . 119.9(4) ?
C16 C15 C14 . . 120.2(5) ?
C16 C15 H15 . . 119.900000 ?
C14 C15 H15 . . 119.900000 ?
C15 C16 C17 . . 120.2(5) ?
C15 C16 H16 . . 119.900000 ?
C17 C16 H16 . . 119.900000 ?
C18 C17 C16 . . 120.3(5) ?
C18 C17 H17 . . 119.900000 ?
C16 C17 H17 . . 119.900000 ?
C17 C18 C19 . . 120.3(5) ?
C17 C18 H18 . . 119.900000 ?
C19 C18 H18 . . 119.900000 ?
C18 C19 C14 . . 120.0(5) ?
C18 C19 H19 . . 120.000000 ?
C14 C19 H19 . . 120.000000 ?
C25 C20 C21 . . 120.4(4) ?
C25 C20 P2 . . 124.7(4) ?
C21 C20 P2 . . 114.9(3) ?
C22 C21 C20 . . 119.1(4) ?
C22 C21 Bi1 . . 123.5(3) ?
C20 C21 Bi1 . . 117.4(3) ?
C21 C22 C23 . . 120.0(4) ?
C21 C22 H22 . . 120.000000 ?
C23 C22 H22 . . 120.000000 ?
C24 C23 C22 . . 120.4(4) ?
C24 C23 H23 . . 119.800000 ?
C22 C23 H23 . . 119.800000 ?
C25 C24 C23 . . 120.0(4) ?
C25 C24 H24 . . 120.000000 ?
C23 C24 H24 . . 120.000000 ?
C24 C25 C20 . . 120.1(4) ?
C24 C25 H25 . . 119.900000 ?
C20 C25 H25 . . 119.900000 ?
C27 C26 C31 . . 119.4(4) ?
C27 C26 P2 . . 119.5(3) ?
C31 C26 P2 . . 121.1(4) ?
C28 C27 C26 . . 120.1(4) ?
C28 C27 H27 . . 119.900000 ?
C26 C27 H27 . . 119.900000 ?
C29 C28 C27 . . 120.5(5) ?
C29 C28 H28 . . 119.800000 ?
C27 C28 H28 . . 119.800000 ?
C28 C29 C30 . . 119.6(5) ?
C28 C29 H29 . . 120.200000 ?
C30 C29 H29 . . 120.200000 ?
C31 C30 C29 . . 121.4(5) ?
C31 C30 H30 . . 119.300000 ?
C29 C30 H30 . . 119.300000 ?
C30 C31 C26 . . 119.0(5) ?
C30 C31 H31 . . 120.500000 ?
C26 C31 H31 . . 120.500000 ?
C33 C32 C37 . . 119.7(4) ?
C33 C32 P2 . . 120.1(4) ?
C37 C32 P2 . . 120.2(4) ?
C34 C33 C32 . . 120.4(5) ?
C34 C33 H33 . . 119.800000 ?
C32 C33 H33 . . 119.800000 ?
C35 C34 C33 . . 119.4(5) ?
C35 C34 H34 . . 120.300000 ?
C33 C34 H34 . . 120.300000 ?
C36 C35 C34 . . 120.9(5) ?
C36 C35 H35 . . 119.600000 ?
C34 C35 H35 . . 119.600000 ?
C35 C36 C37 . . 120.6(5) ?
C35 C36 H36 . . 119.700000 ?
C37 C36 H36 . . 119.700000 ?
C36 C37 C32 . . 119.0(5) ?
C36 C37 H37 . . 120.500000 ?
C32 C37 H37 . . 120.500000 ?
Cl3 C38 Cl4 . . 111.0(4) ?
Cl3 C38 H38A . . 109.400000 ?
Cl4 C38 H38A . . 109.400000 ?
Cl3 C38 H38B . . 109.400000 ?
Cl4 C38 H38B . . 109.400000 ?
H38A C38 H38B . . 108.000000 ?
Cl5A C39 Cl6 . . 113.2(12) ?
Cl5 C39 Cl6 . . 111.5(5) ?
Cl5 C39 H39A . . 109.300000 ?
Cl6 C39 H39A . . 109.300000 ?
Cl5 C39 H39B . . 109.300000 ?
Cl6 C39 H39B . . 109.300000 ?
H39A C39 H39B . . 108.000000 ?
Cl5A C39 H39C . . 108.900000 ?
Cl6 C39 H39C . . 108.900000 ?
Cl5A C39 H39D . . 108.900000 ?
Cl6 C39 H39D . . 108.900000 ?
H39C C39 H39D . . 107.800000 ?
Cl7 C40 Cl8 . . 111.3(3) ?
Cl7 C40 H40A . . 109.400000 ?
Cl8 C40 H40A . . 109.400000 ?
Cl7 C40 H40B . . 109.400000 ?
Cl8 C40 H40B . . 109.400000 ?
H40A C40 H40B . . 108.000000 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C32 P2 C1 P1 . . . . -66.6(3) ?
C26 P2 C1 P1 . . . . 174.1(3) ?
C20 P2 C1 P1 . . . . 59.3(3) ?
C32 P2 C1 Au1 . . . . 85.1(3) ?
C26 P2 C1 Au1 . . . . -34.1(3) ?
C20 P2 C1 Au1 . . . . -148.9(2) ?
C32 P2 C1 Bi1 . . . . -176.45(18) ?
C26 P2 C1 Bi1 . . . . 64.3(2) ?
C20 P2 C1 Bi1 . . . . -50.5(2) ?
C2 P1 C1 P2 . . . . -136.1(3) ?
C14 P1 C1 P2 . . . . -18.3(4) ?
C8 P1 C1 P2 . . . . 106.3(3) ?
C2 P1 C1 Au1 . . . . 71.4(3) ?
C14 P1 C1 Au1 . . . . -170.8(2) ?
C8 P1 C1 Au1 . . . . -46.3(3) ?
C2 P1 C1 Bi1 . . . . -31.1(2) ?
C14 P1 C1 Bi1 . . . . 86.8(2) ?
C8 P1 C1 Bi1 . . . . -148.70(19) ?
C1 P1 C2 C7 . . . . -153.3(4) ?
C14 P1 C2 C7 . . . . 83.9(4) ?
C8 P1 C2 C7 . . . . -27.3(4) ?
C1 P1 C2 C3 . . . . 32.9(4) ?
C14 P1 C2 C3 . . . . -90.0(4) ?
C8 P1 C2 C3 . . . . 158.9(4) ?
C7 C2 C3 C4 . . . . 1.3(7) ?
P1 C2 C3 C4 . . . . 175.2(3) ?
C7 C2 C3 Bi1 . . . . 171.6(3) ?
P1 C2 C3 Bi1 . . . . -14.5(5) ?
C2 C3 C4 C5 . . . . 0.4(7) ?
Bi1 C3 C4 C5 . . . . -169.9(4) ?
C3 C4 C5 C6 . . . . -1.2(8) ?
C4 C5 C6 C7 . . . . 0.3(8) ?
C5 C6 C7 C2 . . . . 1.4(8) ?
C3 C2 C7 C6 . . . . -2.2(7) ?
P1 C2 C7 C6 . . . . -176.0(4) ?
C1 P1 C8 C9 . . . . 36.7(5) ?
C2 P1 C8 C9 . . . . -81.9(5) ?
C14 P1 C8 C9 . . . . 165.7(4) ?
C1 P1 C8 C13 . . . . -154.0(4) ?
C2 P1 C8 C13 . . . . 87.4(4) ?
C14 P1 C8 C13 . . . . -24.9(4) ?
C13 C8 C9 C10 . . . . 1.6(8) ?
P1 C8 C9 C10 . . . . 171.0(4) ?
C8 C9 C10 C11 . . . . -0.9(9) ?
C9 C10 C11 C12 . . . . -0.1(9) ?
C10 C11 C12 C13 . . . . 0.4(8) ?
C11 C12 C13 C8 . . . . 0.4(8) ?
C9 C8 C13 C12 . . . . -1.4(7) ?
P1 C8 C13 C12 . . . . -171.2(4) ?
C1 P1 C14 C19 . . . . -98.1(4) ?
C2 P1 C14 C19 . . . . 19.7(4) ?
C8 P1 C14 C19 . . . . 130.7(4) ?
C1 P1 C14 C15 . . . . 81.7(4) ?
C2 P1 C14 C15 . . . . -160.5(4) ?
C8 P1 C14 C15 . . . . -49.5(4) ?
C19 C14 C15 C16 . . . . 0.0(7) ?
P1 C14 C15 C16 . . . . -179.8(4) ?
C14 C15 C16 C17 . . . . 0.3(7) ?
C15 C16 C17 C18 . . . . 0.0(8) ?
C16 C17 C18 C19 . . . . -0.5(8) ?
C17 C18 C19 C14 . . . . 0.8(7) ?
C15 C14 C19 C18 . . . . -0.5(7) ?
P1 C14 C19 C18 . . . . 179.3(4) ?
C1 P2 C20 C25 . . . . -139.8(4) ?
C32 P2 C20 C25 . . . . -10.5(5) ?
C26 P2 C20 C25 . . . . 102.3(4) ?
C1 P2 C20 C21 . . . . 40.9(4) ?
C32 P2 C20 C21 . . . . 170.2(3) ?
C26 P2 C20 C21 . . . . -76.9(4) ?
C25 C20 C21 C22 . . . . -0.8(7) ?
P2 C20 C21 C22 . . . . 178.5(3) ?
C25 C20 C21 Bi1 . . . . 179.1(3) ?
P2 C20 C21 Bi1 . . . . -1.6(5) ?
C20 C21 C22 C23 . . . . 1.9(7) ?
Bi1 C21 C22 C23 . . . . -178.0(3) ?
C21 C22 C23 C24 . . . . -1.7(7) ?
C22 C23 C24 C25 . . . . 0.4(7) ?
C23 C24 C25 C20 . . . . 0.7(7) ?
C21 C20 C25 C24 . . . . -0.5(7) ?
P2 C20 C25 C24 . . . . -179.8(4) ?
C1 P2 C26 C27 . . . . 69.3(4) ?
C32 P2 C26 C27 . . . . -57.7(4) ?
C20 P2 C26 C27 . . . . -175.7(4) ?
C1 P2 C26 C31 . . . . -112.1(4) ?
C32 P2 C26 C31 . . . . 120.9(4) ?
C20 P2 C26 C31 . . . . 2.9(4) ?
C31 C26 C27 C28 . . . . 1.1(7) ?
P2 C26 C27 C28 . . . . 179.8(4) ?
C26 C27 C28 C29 . . . . -1.5(7) ?
C27 C28 C29 C30 . . . . 0.9(7) ?
C28 C29 C30 C31 . . . . 0.1(8) ?
C29 C30 C31 C26 . . . . -0.5(7) ?
C27 C26 C31 C30 . . . . -0.1(7) ?
P2 C26 C31 C30 . . . . -178.8(4) ?
C1 P2 C32 C33 . . . . -178.0(4) ?
C26 P2 C32 C33 . . . . -55.4(4) ?
C20 P2 C32 C33 . . . . 58.7(5) ?
C1 P2 C32 C37 . . . . 0.2(5) ?
C26 P2 C32 C37 . . . . 122.9(4) ?
C20 P2 C32 C37 . . . . -123.0(4) ?
C37 C32 C33 C34 . . . . 3.2(7) ?
P2 C32 C33 C34 . . . . -178.5(4) ?
C32 C33 C34 C35 . . . . -1.0(8) ?
C33 C34 C35 C36 . . . . -1.2(8) ?
C34 C35 C36 C37 . . . . 1.2(8) ?
C35 C36 C37 C32 . . . . 1.0(8) ?
C33 C32 C37 C36 . . . . -3.2(7) ?
P2 C32 C37 C36 . . . . 178.5(4) ?



####################################################################### 
# 
# 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_4_BArF
_database_code_depnum_ccdc_archive 'CCDC 2312272'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C141 H87.90 B2 Br2 Cl5.90 F48.05 P4 Sb2'
_chemical_formula_iupac          ?
_chemical_formula_weight         3452.93

_chemical_melting_point          ?

_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                   12.1350(9)
_cell_length_b                   16.6073(12)
_cell_length_c                   18.5495(13)
_cell_angle_alpha                107.079(2)
_cell_angle_beta                 95.331(2)
_cell_angle_gamma                99.299(2)
_cell_volume                     3487.2(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      2.1830
_cell_measurement_theta_max      27.0926
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.172
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1709

_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.82

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?
_diffrn_source_power             1.50
_diffrn_source_current           30.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            88634
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             17385
_reflns_number_gt                12793
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0875
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.075
_refine_ls_number_reflns         17385
_refine_ls_number_parameters     1041
_refine_ls_number_restraints     284
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+4.2803P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.983
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb1 0.47812(2) 0.88785(2) 0.96228(2) 0.01185(5) Uani d . . . 1.0 . .
Br Br1 0.32099(2) 0.93631(2) 1.06023(2) 0.01761(7) Uani d . . . 1.0 . .
P P1 0.52039(6) 0.73692(4) 0.82116(4) 0.01243(14) Uani d . . . 1.0 . .
P P2 0.72047(6) 0.80943(4) 0.95130(4) 0.01234(14) Uani d . . . 1.0 . .
C C1 0.6144(2) 0.82527(16) 0.88730(15) 0.0131(5) Uani d . . . 1.0 . .
H H1 0.648638 0.865274 0.860648 0.016 Uiso calc U . R 1.0 . .
C C2 0.4078(2) 0.75155(16) 0.94164(15) 0.0136(5) Uani d . . . 1.0 . .
C C3 0.4383(2) 0.69065(17) 0.88033(15) 0.0135(5) Uani d . . . 1.0 . .
C C4 0.4027(2) 0.60240(17) 0.86715(16) 0.0167(6) Uani d . . . 1.0 . .
H H4 0.426442 0.561772 0.826892 0.02 Uiso calc U . R 1.0 . .
C C5 0.3323(2) 0.57518(18) 0.91378(16) 0.0198(6) Uani d . . . 1.0 . .
H H5 0.308014 0.515482 0.905708 0.024 Uiso calc U . R 1.0 . .
C C6 0.2975(2) 0.63448(18) 0.97186(17) 0.0201(6) Uani d . . . 1.0 . .
H H6 0.24692 0.615189 1.002193 0.024 Uiso calc U . R 1.0 . .
C C7 0.3357(2) 0.72223(18) 0.98650(16) 0.0170(6) Uani d . . . 1.0 . .
H H7 0.312283 0.762277 1.027371 0.02 Uiso calc U . R 1.0 . .
C C8 0.4279(2) 0.77869(17) 0.76574(15) 0.0156(6) Uani d . . . 1.0 . .
C C9 0.3116(3) 0.7514(2) 0.75606(18) 0.0244(7) Uani d . . . 1.0 . .
H H9 0.279212 0.714734 0.782587 0.029 Uiso calc U . R 1.0 . .
C C10 0.2427(3) 0.7784(2) 0.7072(2) 0.0323(8) Uani d . . . 1.0 . .
H H10 0.163059 0.760212 0.700599 0.039 Uiso calc U . R 1.0 . .
C C11 0.2894(3) 0.8311(2) 0.66844(17) 0.0269(7) Uani d . . . 1.0 . .
H H11 0.241926 0.84873 0.634838 0.032 Uiso calc U . R 1.0 . .
C C12 0.4047(3) 0.8584(2) 0.67806(18) 0.0273(7) Uani d . . . 1.0 . .
H H12 0.436367 0.89526 0.651468 0.033 Uiso calc U . R 1.0 . .
C C13 0.4748(3) 0.83226(19) 0.72640(17) 0.0217(6) Uani d . . . 1.0 . .
H H13 0.554391 0.850767 0.732691 0.026 Uiso calc U . R 1.0 . .
C C14 0.5817(2) 0.66242(18) 0.75319(15) 0.0164(6) Uani d . . . 1.0 . .
C C15 0.5165(3) 0.58300(18) 0.70897(16) 0.0211(6) Uani d . . . 1.0 . .
H H15 0.439409 0.568411 0.714415 0.025 Uiso calc U . R 1.0 . .
C C16 0.5644(3) 0.5253(2) 0.65702(18) 0.0290(8) Uani d . . . 1.0 . .
H H16 0.521137 0.470416 0.627843 0.035 Uiso calc U . R 1.0 . .
C C17 0.6762(3) 0.5487(2) 0.64813(18) 0.0319(8) Uani d . . . 1.0 . .
H H17 0.70983 0.508936 0.613467 0.038 Uiso calc U . R 1.0 . .
C C18 0.7392(3) 0.6289(2) 0.68885(17) 0.0271(7) Uani d . . . 1.0 . .
H H18 0.814699 0.644753 0.680728 0.032 Uiso calc U . R 1.0 . .
C C19 0.6924(3) 0.68628(19) 0.74168(16) 0.0201(6) Uani d . . . 1.0 . .
H H19 0.735536 0.741569 0.769841 0.024 Uiso calc U . R 1.0 . .
C C20 0.6071(2) 0.90332(17) 1.05801(15) 0.0141(6) Uani d . . . 1.0 . .
C C21 0.7079(2) 0.87466(17) 1.04474(15) 0.0148(6) Uani d . . . 1.0 . .
C C22 0.7941(3) 0.88624(19) 1.10454(17) 0.0210(6) Uani d . . . 1.0 . .
H H22 0.861862 0.866201 1.094306 0.025 Uiso calc U . R 1.0 . .
C C23 0.7801(3) 0.92710(19) 1.17875(17) 0.0236(7) Uani d . . . 1.0 . .
H H23 0.838222 0.935458 1.219782 0.028 Uiso calc U . R 1.0 . .
C C24 0.6809(3) 0.95565(19) 1.19273(17) 0.0236(7) Uani d . . . 1.0 . .
H H24 0.670525 0.982669 1.243708 0.028 Uiso calc U . R 1.0 . .
C C25 0.5964(3) 0.94529(18) 1.13317(16) 0.0185(6) Uani d . . . 1.0 . .
H H25 0.529988 0.967204 1.143848 0.022 Uiso calc U . R 1.0 . .
C C26 0.6973(2) 0.70042(17) 0.95373(16) 0.0145(6) Uani d . . . 1.0 . .
C C27 0.6392(2) 0.67967(18) 1.00961(16) 0.0178(6) Uani d . . . 1.0 . .
H H27 0.617334 0.723331 1.048257 0.021 Uiso calc U . R 1.0 . .
C C28 0.6140(3) 0.59458(19) 1.00793(17) 0.0215(6) Uani d . . . 1.0 . .
H H28 0.576269 0.580014 1.046347 0.026 Uiso calc U . R 1.0 . .
C C29 0.6438(3) 0.53036(19) 0.95017(18) 0.0236(7) Uani d . . . 1.0 . .
H H29 0.623153 0.471908 0.947913 0.028 Uiso calc U . R 1.0 . .
C C30 0.7037(3) 0.55161(18) 0.89594(17) 0.0210(6) Uani d . . . 1.0 . .
H H30 0.725833 0.507858 0.857511 0.025 Uiso calc U . R 1.0 . .
C C31 0.7312(2) 0.63633(18) 0.89774(16) 0.0170(6) Uani d . . . 1.0 . .
H H31 0.772989 0.650942 0.860997 0.02 Uiso calc U . R 1.0 . .
C C32 0.8597(2) 0.83808(17) 0.92954(16) 0.0160(6) Uani d . . . 1.0 . .
C C33 0.8833(2) 0.90464(19) 0.89819(18) 0.0219(6) Uani d . . . 1.0 . .
H H33 0.825307 0.933096 0.886789 0.026 Uiso calc U . R 1.0 . .
C C34 0.9912(3) 0.9290(2) 0.8838(2) 0.0289(7) Uani d . . . 1.0 . .
H H34 1.006749 0.973518 0.861461 0.035 Uiso calc U . R 1.0 . .
C C35 1.0765(3) 0.8892(2) 0.9016(2) 0.0298(8) Uani d . . . 1.0 . .
H H35 1.150668 0.906969 0.892178 0.036 Uiso calc U . R 1.0 . .
C C36 1.0543(3) 0.8238(2) 0.9332(2) 0.0306(8) Uani d . . . 1.0 . .
H H36 1.113261 0.796379 0.945104 0.037 Uiso calc U . R 1.0 . .
C C37 0.9463(2) 0.7979(2) 0.94747(18) 0.0235(7) Uani d . . . 1.0 . .
H H37 0.931221 0.753045 0.969407 0.028 Uiso calc U . R 1.0 . .
F F1 0.1179(2) 1.10087(13) 0.61166(17) 0.0714(9) Uani d . . . 1.0 . .
F F2 0.2773(2) 1.06563(14) 0.62540(14) 0.0622(8) Uani d . . . 1.0 . .
F F3 0.2111(2) 1.07441(12) 0.51936(12) 0.0493(6) Uani d . . . 1.0 . .
F F7 -0.10402(18) 0.38334(13) 0.17046(13) 0.0528(7) Uani d . . . 1.0 . .
F F8 -0.02173(18) 0.38126(12) 0.27617(13) 0.0417(5) Uani d . . . 1.0 . .
F F9 0.07571(16) 0.42619(12) 0.20121(11) 0.0334(5) Uani d . . . 1.0 . .
F F16 0.21785(18) 0.99526(12) 0.23334(12) 0.0386(5) Uani d . . . 1.0 . .
F F17 0.05935(18) 0.94597(14) 0.26407(12) 0.0437(6) Uani d . . . 1.0 . .
F F18 0.10061(17) 0.88815(13) 0.15317(11) 0.0365(5) Uani d . . . 1.0 . .
C C38 0.1105(2) 0.80862(17) 0.47136(15) 0.0143(6) Uani d . . . 1.0 . .
C C39 0.0285(2) 0.78470(18) 0.51367(16) 0.0173(6) Uani d . . . 1.0 . .
H H39 -0.005825 0.725718 0.500855 0.021 Uiso calc U . R 1.0 . .
C C40 -0.0044(2) 0.84355(19) 0.57332(17) 0.0210(6) Uani d . . . 1.0 . .
C C41 0.0448(3) 0.93041(19) 0.59429(17) 0.0221(6) Uani d . . . 1.0 . .
H H41 0.022664 0.971135 0.635267 0.027 Uiso calc U . R 1.0 . .
C C42 0.1265(3) 0.95597(18) 0.55417(16) 0.0195(6) Uani d . . . 1.0 . .
C C43 0.1594(2) 0.89622(18) 0.49423(16) 0.0173(6) Uani d . . . 1.0 . .
H H43 0.216707 0.915501 0.468115 0.021 Uiso calc U . R 1.0 . .
C C44 0.1828(3) 1.0487(2) 0.57738(19) 0.0279(7) Uani d . . . 1.0 . .
C C46 0.0410(2) 0.66162(17) 0.35318(15) 0.0133(5) Uani d . . . 1.0 . .
C C47 -0.0657(2) 0.68131(17) 0.34034(15) 0.0152(6) Uani d . . . 1.0 . .
H H47 -0.076581 0.737642 0.365084 0.018 Uiso calc U . R 1.0 . .
C C48 -0.1558(2) 0.62124(17) 0.29271(16) 0.0160(6) Uani d . . . 1.0 . .
C C49 -0.1430(2) 0.53813(18) 0.25539(16) 0.0176(6) Uani d . . . 1.0 . .
H H49 -0.204869 0.496519 0.223358 0.021 Uiso calc U . R 1.0 . .
C C50 -0.0379(2) 0.51757(17) 0.26609(16) 0.0157(6) Uani d . . . 1.0 . .
C C51 0.0519(2) 0.57808(17) 0.31389(15) 0.0152(6) Uani d . . . 1.0 . .
H H51 0.123107 0.562243 0.320134 0.018 Uiso calc U . R 1.0 . .
C C52 -0.0223(3) 0.42825(19) 0.22816(18) 0.0222(7) Uani d . . . 1.0 . .
C C54 0.2070(2) 0.77297(17) 0.34153(15) 0.0145(6) Uani d . . . 1.0 . .
C C55 0.1608(2) 0.83330(18) 0.31466(16) 0.0176(6) Uani d . . . 1.0 . .
H H55 0.100158 0.855354 0.337071 0.021 Uiso calc U . R 1.0 . .
C C56 0.2002(3) 0.86167(19) 0.25689(17) 0.0195(6) Uani d . . . 1.0 . .
C C57 0.2906(2) 0.83292(18) 0.22326(16) 0.0184(6) Uani d . . . 1.0 . .
H H57 0.319775 0.853968 0.185037 0.022 Uiso calc U . R 1.0 . .
C C58 0.3363(2) 0.77258(18) 0.24759(16) 0.0164(6) Uani d . . . 1.0 . .
C C59 0.2943(2) 0.74253(17) 0.30446(15) 0.0155(6) Uani d . . . 1.0 . .
H H59 0.326332 0.69976 0.318534 0.019 Uiso calc U . R 1.0 . .
C C61 0.1455(3) 0.9229(2) 0.22736(19) 0.0281(7) Uani d . . . 1.0 . .
C C62 0.2345(2) 0.69265(17) 0.45039(15) 0.0149(6) Uani d . . . 1.0 . .
C C63 0.3518(2) 0.72243(18) 0.46771(15) 0.0172(6) Uani d . . . 1.0 . .
H H63 0.38545 0.766489 0.448931 0.021 Uiso calc U . R 1.0 . .
C C64 0.4207(2) 0.68944(19) 0.51159(16) 0.0204(6) Uani d . . . 1.0 . .
C C65 0.3746(3) 0.62642(19) 0.54122(16) 0.0206(6) Uani d . . . 1.0 . .
H H65 0.421491 0.603672 0.570895 0.025 Uiso calc U . R 1.0 . .
C C66 0.2587(3) 0.59723(18) 0.52665(16) 0.0192(6) Uani d . . . 1.0 . .
C C67 0.1903(2) 0.62923(17) 0.48164(15) 0.0162(6) Uani d . . . 1.0 . .
H H67 0.111145 0.60739 0.471837 0.019 Uiso calc U . R 1.0 . .
B B1 0.1502(3) 0.7347(2) 0.40423(18) 0.0147(6) Uani d . . . 1.0 . .
C C45 -0.0914(3) 0.8141(2) 0.61670(19) 0.0351(8) Uani d . . D 1.0 . .
F F4 -0.0578(8) 0.8386(11) 0.6937(5) 0.0329(7) Uani d . P D 0.268(11) A 1
F F5 -0.1696(9) 0.8698(8) 0.6154(6) 0.0329(7) Uani d . P D 0.268(11) A 1
F F6 -0.1634(12) 0.7414(9) 0.5661(6) 0.0329(7) Uani d . P D 0.268(11) A 1
F F4A -0.0455(11) 0.7632(12) 0.6584(10) 0.0329(7) Uani d . P D 0.154(6) A 2
F F5A -0.1330(14) 0.8723(8) 0.6671(9) 0.0329(7) Uani d . P D 0.154(6) A 2
F F6A -0.1803(13) 0.7525(12) 0.5795(13) 0.0329(7) Uani d . P D 0.154(6) A 2
F F4B -0.032(2) 0.849(2) 0.6911(9) 0.0329(7) Uani d . P D 0.098(4) A 3
F F5B -0.1934(13) 0.8311(17) 0.6034(13) 0.0329(7) Uani d . P D 0.098(4) A 3
F F6B -0.084(2) 0.7310(10) 0.6163(13) 0.0329(7) Uani d . P D 0.098(4) A 3
F F4C -0.0488(5) 0.8035(7) 0.6804(4) 0.0329(7) Uani d . P D 0.476(8) A 4
F F5C -0.1670(6) 0.8662(4) 0.6363(6) 0.0329(7) Uani d . P D 0.476(8) A 4
F F6C -0.1505(7) 0.7356(4) 0.5845(4) 0.0329(7) Uani d . P D 0.476(8) A 4
C C53 -0.2687(2) 0.64464(18) 0.28068(16) 0.0214(6) Uani d . . D 1.0 . .
F F10 -0.2649(7) 0.7289(4) 0.3020(9) 0.0227(6) Uani d . P D 0.300(9) B 1
F F11 -0.3428(7) 0.6099(9) 0.3179(7) 0.0227(6) Uani d . P D 0.300(9) B 1
F F12 -0.3172(8) 0.6105(8) 0.2052(4) 0.0227(6) Uani d . P D 0.300(9) B 1
F F10A -0.2870(16) 0.7064(11) 0.3426(8) 0.0227(6) Uani d . P D 0.125(6) B 2
F F11A -0.3589(11) 0.5813(8) 0.2627(13) 0.0227(6) Uani d . P D 0.125(6) B 2
F F12A -0.2750(14) 0.6795(14) 0.2227(9) 0.0227(6) Uani d . P D 0.125(6) B 2
F F10B -0.3229(11) 0.6542(13) 0.3386(7) 0.0227(6) Uani d . P D 0.130(4) B 3
F F11B -0.3382(13) 0.5972(10) 0.2164(8) 0.0227(6) Uani d . P D 0.130(4) B 3
F F12B -0.2496(11) 0.7245(8) 0.2652(11) 0.0227(6) Uani d . P D 0.130(4) B 3
F F10C -0.2773(5) 0.7205(4) 0.3272(5) 0.0227(6) Uani d . P D 0.443(9) B 4
F F11C -0.3534(4) 0.5853(5) 0.2950(6) 0.0227(6) Uani d . P D 0.443(9) B 4
F F12C -0.3009(6) 0.6393(7) 0.2088(3) 0.0227(6) Uani d . P D 0.443(9) B 4
C C60 0.4333(3) 0.7393(2) 0.21378(17) 0.0227(7) Uani d . . . 1.0 . .
F F13 0.4266(8) 0.6555(4) 0.1984(7) 0.0244(6) Uani d . P . 0.377(6) C 1
F F14 0.4561(8) 0.7588(8) 0.1505(4) 0.0244(6) Uani d . P . 0.377(6) C 1
F F15 0.5328(5) 0.7764(7) 0.2644(4) 0.0244(6) Uani d . P . 0.377(6) C 1
F F13A 0.4865(17) 0.6976(18) 0.2515(10) 0.0244(6) Uani d . P . 0.132(5) C 2
F F14A 0.3828(13) 0.6709(12) 0.1434(10) 0.0244(6) Uani d . P . 0.132(5) C 2
F F15A 0.4999(15) 0.7894(11) 0.1906(11) 0.0244(6) Uani d . P . 0.132(5) C 2
F F13B 0.3974(8) 0.6556(5) 0.1672(8) 0.0244(6) Uani d . P . 0.307(6) C 3
F F14B 0.4727(9) 0.7828(6) 0.1652(7) 0.0244(6) Uani d . P . 0.307(6) C 3
F F15B 0.5158(8) 0.7407(10) 0.2644(5) 0.0244(6) Uani d . P . 0.307(6) C 3
F F13C 0.4521(13) 0.6614(9) 0.2283(11) 0.0244(6) Uani d . P . 0.184(7) C 4
F F14C 0.4264(12) 0.7213(12) 0.1393(7) 0.0244(6) Uani d . P . 0.184(7) C 4
F F15C 0.5358(9) 0.7963(8) 0.2457(8) 0.0244(6) Uani d . P . 0.184(7) C 4
C C68 0.2063(3) 0.5296(2) 0.55796(18) 0.0293(8) Uani d . . D 1.0 . .
F F19 0.2690(6) 0.5048(6) 0.6039(5) 0.0325(7) Uani d . P D 0.360(6) D 1
F F20 0.1113(7) 0.5464(5) 0.5892(5) 0.0325(7) Uani d . P D 0.360(6) D 1
F F21 0.1556(7) 0.4527(4) 0.4974(4) 0.0325(7) Uani d . P D 0.360(6) D 1
F F19A 0.2689(9) 0.4662(5) 0.5466(6) 0.0325(7) Uani d . P D 0.251(4) D 2
F F20A 0.2309(9) 0.5666(6) 0.6389(5) 0.0325(7) Uani d . P D 0.251(4) D 2
F F21A 0.1026(7) 0.5009(7) 0.5404(6) 0.0325(7) Uani d . P D 0.251(4) D 2
F F19B 0.2535(9) 0.5414(9) 0.6316(6) 0.0325(7) Uani d . P D 0.233(5) D 3
F F20B 0.0935(8) 0.5345(9) 0.5682(7) 0.0325(7) Uani d . P D 0.233(5) D 3
F F21B 0.2030(11) 0.4498(5) 0.5159(6) 0.0325(7) Uani d . P D 0.233(5) D 3
F F19C 0.2896(12) 0.4856(10) 0.5752(11) 0.0325(7) Uani d . P D 0.162(5) D 4
F F20C 0.1596(15) 0.5610(8) 0.6189(8) 0.0325(7) Uani d . P D 0.162(5) D 4
F F21C 0.1272(13) 0.4679(9) 0.5043(10) 0.0325(7) Uani d . P D 0.162(5) D 4
C C69 0.5456(3) 0.7205(2) 0.52439(17) 0.0291(7) Uani d . . D 1.0 . .
F F22 0.5955(4) 0.6813(6) 0.4700(4) 0.0300(7) Uani d . P D 0.447(8) E 1
F F23 0.5720(5) 0.8075(4) 0.5337(6) 0.0300(7) Uani d . P D 0.447(8) E 1
F F24 0.5889(6) 0.7166(7) 0.5943(5) 0.0300(7) Uani d . P D 0.447(8) E 1
F F22A 0.5874(14) 0.7492(17) 0.4679(10) 0.0300(7) Uani d . P D 0.115(3) E 2
F F23A 0.5905(13) 0.7789(12) 0.5888(8) 0.0300(7) Uani d . P D 0.115(3) E 2
F F24A 0.6010(13) 0.6524(9) 0.5237(13) 0.0300(7) Uani d . P D 0.115(3) E 2
F F22B 0.5994(8) 0.6535(8) 0.4880(9) 0.0300(7) Uani d . P D 0.202(6) E 3
F F23B 0.5830(9) 0.7880(9) 0.5024(10) 0.0300(7) Uani d . P D 0.202(6) E 3
F F24B 0.6020(13) 0.7354(12) 0.5941(8) 0.0300(7) Uani d . P D 0.202(6) E 3
F F22C 0.5873(9) 0.7041(10) 0.4574(5) 0.0300(7) Uani d . P D 0.236(9) E 4
F F23C 0.5734(9) 0.8077(6) 0.5572(7) 0.0300(7) Uani d . P D 0.236(9) E 4
F F24C 0.6020(8) 0.6893(10) 0.5718(8) 0.0300(7) Uani d . P D 0.236(9) E 4
C C70 0.0264(3) 0.6601(2) 0.1438(2) 0.0397(9) Uani d . . . 1.0 . .
H H70A 0.020642 0.660033 0.196683 0.048 Uiso calc U P R 0.487(4) F 1
H H70B 0.08655 0.709301 0.146328 0.048 Uiso calc U P R 0.487(4) F 1
H H70D 0.094944 0.701652 0.143954 0.048 Uiso calc U P R 0.160(4) F 2
H H70C 0.032025 0.650961 0.194307 0.048 Uiso calc U P R 0.160(4) F 2
H H70F 0.073698 0.716124 0.147642 0.048 Uiso calc U P R 0.295(5) F 3
H H70E 0.008261 0.662656 0.195281 0.048 Uiso calc U P R 0.295(5) F 3
Cl Cl1 -0.1003(2) 0.6744(4) 0.1036(3) 0.0425(6) Uani d . P . 0.487(4) F 1
Cl Cl2 0.0658(4) 0.5629(2) 0.0922(2) 0.0425(6) Uani d . P . 0.487(4) F 1
Cl Cl1A -0.0930(7) 0.7063(6) 0.1320(6) 0.0425(6) Uani d . P . 0.160(4) F 2
Cl Cl2A 0.0253(8) 0.5632(6) 0.0746(5) 0.0425(6) Uani d . P . 0.160(4) F 2
Cl Cl1B -0.1002(5) 0.6429(4) 0.0811(3) 0.0425(6) Uani d . P . 0.295(5) F 3
Cl Cl2B 0.1028(5) 0.5787(4) 0.1129(3) 0.0425(6) Uani d . P . 0.295(5) F 3
Cl Cl3 0.5636(5) 1.0339(4) 0.5838(4) 0.0838(16) Uani d . P D 0.5 G -1
Cl Cl4 0.4571(7) 0.9819(6) 0.4258(4) 0.153(4) Uani d . P D 0.5 G -1
C C71 0.4965(9) 0.9592(6) 0.5018(6) 0.077(3) Uani d . P D 0.5 G -1
H H71B 0.545891 0.916966 0.487177 0.093 Uiso calc U P R 0.5 G -1
H H71A 0.427821 0.928576 0.514647 0.093 Uiso calc U P R 0.5 G -1


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1 C20 . 2.180(3) ?
Sb1 C2 . 2.192(3) ?
Sb1 C1 . 2.426(3) ?
Sb1 Br1 . 2.8045(4) ?
P1 C1 . 1.761(3) ?
P1 C14 . 1.797(3) ?
P1 C3 . 1.800(3) ?
P1 C8 . 1.804(3) ?
P2 C1 . 1.773(3) ?
P2 C21 . 1.789(3) ?
P2 C32 . 1.795(3) ?
P2 C26 . 1.801(3) ?
C1 H1 . 1.0 ?
C2 C7 . 1.390(4) ?
C2 C3 . 1.406(4) ?
C3 C4 . 1.400(4) ?
C4 C5 . 1.387(4) ?
C4 H4 . 0.95 ?
C5 C6 . 1.380(4) ?
C5 H5 . 0.95 ?
C6 C7 . 1.392(4) ?
C6 H6 . 0.95 ?
C7 H7 . 0.95 ?
C8 C9 . 1.389(4) ?
C8 C13 . 1.394(4) ?
C9 C10 . 1.392(4) ?
C9 H9 . 0.95 ?
C10 C11 . 1.374(5) ?
C10 H10 . 0.95 ?
C11 C12 . 1.377(5) ?
C11 H11 . 0.95 ?
C12 C13 . 1.386(4) ?
C12 H12 . 0.95 ?
C13 H13 . 0.95 ?
C14 C19 . 1.391(4) ?
C14 C15 . 1.395(4) ?
C15 C16 . 1.388(4) ?
C15 H15 . 0.95 ?
C16 C17 . 1.389(5) ?
C16 H16 . 0.95 ?
C17 C18 . 1.378(5) ?
C17 H17 . 0.95 ?
C18 C19 . 1.387(4) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 C25 . 1.392(4) ?
C20 C21 . 1.400(4) ?
C21 C22 . 1.399(4) ?
C22 C23 . 1.384(4) ?
C22 H22 . 0.95 ?
C23 C24 . 1.383(4) ?
C23 H23 . 0.95 ?
C24 C25 . 1.387(4) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 C31 . 1.397(4) ?
C26 C27 . 1.399(4) ?
C27 C28 . 1.387(4) ?
C27 H27 . 0.95 ?
C28 C29 . 1.394(4) ?
C28 H28 . 0.95 ?
C29 C30 . 1.388(4) ?
C29 H29 . 0.95 ?
C30 C31 . 1.382(4) ?
C30 H30 . 0.95 ?
C31 H31 . 0.95 ?
C32 C33 . 1.396(4) ?
C32 C37 . 1.397(4) ?
C33 C34 . 1.380(4) ?
C33 H33 . 0.95 ?
C34 C35 . 1.380(4) ?
C34 H34 . 0.95 ?
C35 C36 . 1.380(5) ?
C35 H35 . 0.95 ?
C36 C37 . 1.387(4) ?
C36 H36 . 0.95 ?
C37 H37 . 0.95 ?
F1 C44 . 1.328(4) ?
F2 C44 . 1.321(4) ?
F3 C44 . 1.323(4) ?
F7 C52 . 1.334(3) ?
F8 C52 . 1.346(4) ?
F9 C52 . 1.333(3) ?
F16 C61 . 1.338(4) ?
F17 C61 . 1.346(4) ?
F18 C61 . 1.348(4) ?
C38 C43 . 1.400(4) ?
C38 C39 . 1.401(4) ?
C38 B1 . 1.641(4) ?
C39 C40 . 1.383(4) ?
C39 H39 . 0.95 ?
C40 C41 . 1.392(4) ?
C40 C45 . 1.491(4) ?
C41 C42 . 1.380(4) ?
C41 H41 . 0.95 ?
C42 C43 . 1.394(4) ?
C42 C44 . 1.496(4) ?
C43 H43 . 0.95 ?
C46 C51 . 1.399(4) ?
C46 C47 . 1.402(4) ?
C46 B1 . 1.642(4) ?
C47 C48 . 1.386(4) ?
C47 H47 . 0.95 ?
C48 C49 . 1.392(4) ?
C48 C53 . 1.499(4) ?
C49 C50 . 1.385(4) ?
C49 H49 . 0.95 ?
C50 C51 . 1.388(4) ?
C50 C52 . 1.495(4) ?
C51 H51 . 0.95 ?
C54 C59 . 1.399(4) ?
C54 C55 . 1.411(4) ?
C54 B1 . 1.635(4) ?
C55 C56 . 1.385(4) ?
C55 H55 . 0.95 ?
C56 C57 . 1.393(4) ?
C56 C61 . 1.501(4) ?
C57 C58 . 1.383(4) ?
C57 H57 . 0.95 ?
C58 C59 . 1.396(4) ?
C58 C60 . 1.493(4) ?
C59 H59 . 0.95 ?
C62 C67 . 1.403(4) ?
C62 C63 . 1.403(4) ?
C62 B1 . 1.640(4) ?
C63 C64 . 1.394(4) ?
C63 H63 . 0.95 ?
C64 C65 . 1.384(4) ?
C64 C69 . 1.493(4) ?
C65 C66 . 1.385(4) ?
C65 H65 . 0.95 ?
C66 C67 . 1.394(4) ?
C66 C68 . 1.492(4) ?
C67 H67 . 0.95 ?
C45 F6C . 1.316(7) ?
C45 F4C . 1.317(6) ?
C45 F5B . 1.330(13) ?
C45 F5A . 1.332(11) ?
C45 F6A . 1.334(12) ?
C45 F5C . 1.361(7) ?
C45 F4 . 1.367(9) ?
C45 F6 . 1.394(11) ?
C45 F6B . 1.395(13) ?
C45 F4B . 1.404(14) ?
C45 F5 . 1.431(10) ?
C45 F4A . 1.443(11) ?
C53 F10B . 1.295(10) ?
C53 F12C . 1.327(6) ?
C53 F10C . 1.328(6) ?
C53 F10 . 1.329(7) ?
C53 F11A . 1.330(11) ?
C53 F11 . 1.341(7) ?
C53 F11B . 1.342(11) ?
C53 F10A . 1.360(12) ?
C53 F12A . 1.365(11) ?
C53 F12 . 1.379(8) ?
C53 F11C . 1.406(6) ?
C53 F12B . 1.425(10) ?
C60 F15A . 1.259(17) ?
C60 F15B . 1.299(8) ?
C60 F13A . 1.315(16) ?
C60 F14C . 1.316(11) ?
C60 F13 . 1.322(6) ?
C60 F14 . 1.346(9) ?
C60 F13B . 1.377(8) ?
C60 F14B . 1.382(12) ?
C60 F15 . 1.389(7) ?
C60 F15C . 1.395(13) ?
C60 F13C . 1.443(13) ?
C60 F14A . 1.458(16) ?
C68 F21A . 1.248(8) ?
C68 F19 . 1.289(6) ?
C68 F21B . 1.317(8) ?
C68 F20C . 1.319(10) ?
C68 F21C . 1.366(12) ?
C68 F20 . 1.370(8) ?
C68 F19A . 1.373(8) ?
C68 F19B . 1.376(9) ?
C68 F19C . 1.405(11) ?
C68 F20B . 1.412(10) ?
C68 F20A . 1.426(8) ?
C68 F21 . 1.430(7) ?
C69 F22 . 1.290(6) ?
C69 F23A . 1.301(11) ?
C69 F23B . 1.330(9) ?
C69 F24C . 1.335(9) ?
C69 F24B . 1.340(11) ?
C69 F22C . 1.354(9) ?
C69 F23C . 1.366(10) ?
C69 F22A . 1.377(11) ?
C69 F24 . 1.377(7) ?
C69 F23 . 1.384(6) ?
C69 F24A . 1.403(11) ?
C69 F22B . 1.413(10) ?
C70 Cl1 . 1.728(4) ?
C70 Cl2A . 1.737(9) ?
C70 Cl2B . 1.750(7) ?
C70 Cl1B . 1.768(7) ?
C70 Cl1A . 1.771(8) ?
C70 Cl2 . 1.783(5) ?
C70 H70A . 0.99 ?
C70 H70B . 0.99 ?
C70 H70D . 0.99 ?
C70 H70C . 0.99 ?
C70 H70F . 0.99 ?
C70 H70E . 0.99 ?
Cl3 C71 . 1.688(9) ?
Cl4 C71 . 1.613(11) ?
C71 H71B . 0.99 ?
C71 H71A . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C20 Sb1 C2 . . 97.01(10) ?
C20 Sb1 C1 . . 83.26(10) ?
C2 Sb1 C1 . . 80.89(10) ?
C20 Sb1 Br1 . . 91.69(7) ?
C2 Sb1 Br1 . . 90.94(7) ?
C1 Sb1 Br1 . . 169.76(6) ?
C1 P1 C14 . . 116.72(13) ?
C1 P1 C3 . . 103.48(13) ?
C14 P1 C3 . . 114.85(13) ?
C1 P1 C8 . . 107.51(13) ?
C14 P1 C8 . . 105.79(13) ?
C3 P1 C8 . . 108.09(13) ?
C1 P2 C21 . . 106.68(13) ?
C1 P2 C32 . . 112.29(13) ?
C21 P2 C32 . . 110.35(13) ?
C1 P2 C26 . . 111.92(13) ?
C21 P2 C26 . . 105.90(13) ?
C32 P2 C26 . . 109.47(13) ?
P1 C1 P2 . . 120.67(15) ?
P1 C1 Sb1 . . 98.24(12) ?
P2 C1 Sb1 . . 107.26(12) ?
P1 C1 H1 . . 109.9 ?
P2 C1 H1 . . 109.9 ?
Sb1 C1 H1 . . 109.9 ?
C7 C2 C3 . . 118.4(2) ?
C7 C2 Sb1 . . 123.4(2) ?
C3 C2 Sb1 . . 118.23(19) ?
C4 C3 C2 . . 121.2(3) ?
C4 C3 P1 . . 124.8(2) ?
C2 C3 P1 . . 114.03(19) ?
C5 C4 C3 . . 119.0(3) ?
C5 C4 H4 . . 120.5 ?
C3 C4 H4 . . 120.5 ?
C6 C5 C4 . . 120.3(3) ?
C6 C5 H5 . . 119.9 ?
C4 C5 H5 . . 119.9 ?
C5 C6 C7 . . 120.7(3) ?
C5 C6 H6 . . 119.6 ?
C7 C6 H6 . . 119.6 ?
C2 C7 C6 . . 120.4(3) ?
C2 C7 H7 . . 119.8 ?
C6 C7 H7 . . 119.8 ?
C9 C8 C13 . . 120.0(3) ?
C9 C8 P1 . . 120.7(2) ?
C13 C8 P1 . . 119.1(2) ?
C8 C9 C10 . . 119.5(3) ?
C8 C9 H9 . . 120.3 ?
C10 C9 H9 . . 120.3 ?
C11 C10 C9 . . 120.3(3) ?
C11 C10 H10 . . 119.8 ?
C9 C10 H10 . . 119.8 ?
C10 C11 C12 . . 120.4(3) ?
C10 C11 H11 . . 119.8 ?
C12 C11 H11 . . 119.8 ?
C11 C12 C13 . . 120.2(3) ?
C11 C12 H12 . . 119.9 ?
C13 C12 H12 . . 119.9 ?
C12 C13 C8 . . 119.6(3) ?
C12 C13 H13 . . 120.2 ?
C8 C13 H13 . . 120.2 ?
C19 C14 C15 . . 120.1(3) ?
C19 C14 P1 . . 119.7(2) ?
C15 C14 P1 . . 120.0(2) ?
C16 C15 C14 . . 119.9(3) ?
C16 C15 H15 . . 120.1 ?
C14 C15 H15 . . 120.1 ?
C15 C16 C17 . . 119.3(3) ?
C15 C16 H16 . . 120.4 ?
C17 C16 H16 . . 120.4 ?
C18 C17 C16 . . 121.0(3) ?
C18 C17 H17 . . 119.5 ?
C16 C17 H17 . . 119.5 ?
C17 C18 C19 . . 120.0(3) ?
C17 C18 H18 . . 120.0 ?
C19 C18 H18 . . 120.0 ?
C18 C19 C14 . . 119.6(3) ?
C18 C19 H19 . . 120.2 ?
C14 C19 H19 . . 120.2 ?
C25 C20 C21 . . 117.4(2) ?
C25 C20 Sb1 . . 122.5(2) ?
C21 C20 Sb1 . . 119.99(19) ?
C22 C21 C20 . . 121.6(3) ?
C22 C21 P2 . . 118.4(2) ?
C20 C21 P2 . . 119.5(2) ?
C23 C22 C21 . . 119.5(3) ?
C23 C22 H22 . . 120.2 ?
C21 C22 H22 . . 120.2 ?
C24 C23 C22 . . 119.5(3) ?
C24 C23 H23 . . 120.2 ?
C22 C23 H23 . . 120.2 ?
C23 C24 C25 . . 120.7(3) ?
C23 C24 H24 . . 119.6 ?
C25 C24 H24 . . 119.6 ?
C24 C25 C20 . . 121.2(3) ?
C24 C25 H25 . . 119.4 ?
C20 C25 H25 . . 119.4 ?
C31 C26 C27 . . 120.3(3) ?
C31 C26 P2 . . 120.3(2) ?
C27 C26 P2 . . 119.3(2) ?
C28 C27 C26 . . 119.2(3) ?
C28 C27 H27 . . 120.4 ?
C26 C27 H27 . . 120.4 ?
C27 C28 C29 . . 120.3(3) ?
C27 C28 H28 . . 119.8 ?
C29 C28 H28 . . 119.8 ?
C30 C29 C28 . . 120.1(3) ?
C30 C29 H29 . . 119.9 ?
C28 C29 H29 . . 119.9 ?
C31 C30 C29 . . 120.1(3) ?
C31 C30 H30 . . 119.9 ?
C29 C30 H30 . . 119.9 ?
C30 C31 C26 . . 119.8(3) ?
C30 C31 H31 . . 120.1 ?
C26 C31 H31 . . 120.1 ?
C33 C32 C37 . . 119.5(3) ?
C33 C32 P2 . . 119.6(2) ?
C37 C32 P2 . . 120.9(2) ?
C34 C33 C32 . . 119.9(3) ?
C34 C33 H33 . . 120.1 ?
C32 C33 H33 . . 120.1 ?
C35 C34 C33 . . 120.4(3) ?
C35 C34 H34 . . 119.8 ?
C33 C34 H34 . . 119.8 ?
C34 C35 C36 . . 120.2(3) ?
C34 C35 H35 . . 119.9 ?
C36 C35 H35 . . 119.9 ?
C35 C36 C37 . . 120.2(3) ?
C35 C36 H36 . . 119.9 ?
C37 C36 H36 . . 119.9 ?
C36 C37 C32 . . 119.8(3) ?
C36 C37 H37 . . 120.1 ?
C32 C37 H37 . . 120.1 ?
C43 C38 C39 . . 115.8(3) ?
C43 C38 B1 . . 124.1(2) ?
C39 C38 B1 . . 119.9(2) ?
C40 C39 C38 . . 122.6(3) ?
C40 C39 H39 . . 118.7 ?
C38 C39 H39 . . 118.7 ?
C39 C40 C41 . . 120.4(3) ?
C39 C40 C45 . . 120.2(3) ?
C41 C40 C45 . . 119.4(3) ?
C42 C41 C40 . . 118.5(3) ?
C42 C41 H41 . . 120.8 ?
C40 C41 H41 . . 120.8 ?
C41 C42 C43 . . 120.8(3) ?
C41 C42 C44 . . 119.2(3) ?
C43 C42 C44 . . 120.0(3) ?
C42 C43 C38 . . 121.9(3) ?
C42 C43 H43 . . 119.0 ?
C38 C43 H43 . . 119.0 ?
F2 C44 F3 . . 105.8(3) ?
F2 C44 F1 . . 106.5(3) ?
F3 C44 F1 . . 106.0(3) ?
F2 C44 C42 . . 112.0(3) ?
F3 C44 C42 . . 113.3(3) ?
F1 C44 C42 . . 112.6(3) ?
C51 C46 C47 . . 116.0(2) ?
C51 C46 B1 . . 121.6(2) ?
C47 C46 B1 . . 122.1(2) ?
C48 C47 C46 . . 122.1(3) ?
C48 C47 H47 . . 118.9 ?
C46 C47 H47 . . 118.9 ?
C47 C48 C49 . . 120.6(3) ?
C47 C48 C53 . . 120.6(2) ?
C49 C48 C53 . . 118.9(2) ?
C50 C49 C48 . . 118.4(3) ?
C50 C49 H49 . . 120.8 ?
C48 C49 H49 . . 120.8 ?
C49 C50 C51 . . 120.7(3) ?
C49 C50 C52 . . 119.5(2) ?
C51 C50 C52 . . 119.7(3) ?
C50 C51 C46 . . 122.2(3) ?
C50 C51 H51 . . 118.9 ?
C46 C51 H51 . . 118.9 ?
F9 C52 F7 . . 107.3(3) ?
F9 C52 F8 . . 105.0(2) ?
F7 C52 F8 . . 105.2(3) ?
F9 C52 C50 . . 112.9(2) ?
F7 C52 C50 . . 113.3(2) ?
F8 C52 C50 . . 112.5(3) ?
C59 C54 C55 . . 115.0(2) ?
C59 C54 B1 . . 123.8(2) ?
C55 C54 B1 . . 120.8(2) ?
C56 C55 C54 . . 122.6(3) ?
C56 C55 H55 . . 118.7 ?
C54 C55 H55 . . 118.7 ?
C55 C56 C57 . . 121.0(3) ?
C55 C56 C61 . . 121.1(3) ?
C57 C56 C61 . . 117.9(3) ?
C58 C57 C56 . . 117.5(3) ?
C58 C57 H57 . . 121.2 ?
C56 C57 H57 . . 121.2 ?
C57 C58 C59 . . 121.2(3) ?
C57 C58 C60 . . 120.1(3) ?
C59 C58 C60 . . 118.7(3) ?
C58 C59 C54 . . 122.5(3) ?
C58 C59 H59 . . 118.7 ?
C54 C59 H59 . . 118.7 ?
F16 C61 F17 . . 107.1(3) ?
F16 C61 F18 . . 106.6(2) ?
F17 C61 F18 . . 105.4(3) ?
F16 C61 C56 . . 112.7(3) ?
F17 C61 C56 . . 112.4(3) ?
F18 C61 C56 . . 112.1(3) ?
C67 C62 C63 . . 115.9(3) ?
C67 C62 B1 . . 120.5(2) ?
C63 C62 B1 . . 123.3(2) ?
C64 C63 C62 . . 122.1(3) ?
C64 C63 H63 . . 118.9 ?
C62 C63 H63 . . 118.9 ?
C65 C64 C63 . . 120.6(3) ?
C65 C64 C69 . . 119.9(3) ?
C63 C64 C69 . . 119.5(3) ?
C64 C65 C66 . . 118.6(3) ?
C64 C65 H65 . . 120.7 ?
C66 C65 H65 . . 120.7 ?
C65 C66 C67 . . 120.7(3) ?
C65 C66 C68 . . 119.9(3) ?
C67 C66 C68 . . 119.4(3) ?
C66 C67 C62 . . 122.1(3) ?
C66 C67 H67 . . 119.0 ?
C62 C67 H67 . . 119.0 ?
C54 B1 C62 . . 114.3(2) ?
C54 B1 C38 . . 112.7(2) ?
C62 B1 C38 . . 104.5(2) ?
C54 B1 C46 . . 103.6(2) ?
C62 B1 C46 . . 110.9(2) ?
C38 B1 C46 . . 111.0(2) ?
F6C C45 F4C . . 97.6(6) ?
F5A C45 F6A . . 105.2(9) ?
F6C C45 F5C . . 106.7(6) ?
F4C C45 F5C . . 106.0(4) ?
F4 C45 F6 . . 132.2(9) ?
F5B C45 F6B . . 118.0(14) ?
F5B C45 F4B . . 118.2(17) ?
F6B C45 F4B . . 91.3(18) ?
F4 C45 F5 . . 98.9(8) ?
F6 C45 F5 . . 94.6(10) ?
F5A C45 F4A . . 106.0(9) ?
F6A C45 F4A . . 94.5(13) ?
F12C C53 F10C . . 110.3(4) ?
F10 C53 F11 . . 108.2(5) ?
F10B C53 F11B . . 110.2(9) ?
F11A C53 F10A . . 106.4(11) ?
F11A C53 F12A . . 104.9(9) ?
F10A C53 F12A . . 104.9(9) ?
F10 C53 F12 . . 108.1(5) ?
F11 C53 F12 . . 104.1(4) ?
F12C C53 F11C . . 103.7(3) ?
F10C C53 F11C . . 104.8(3) ?
F10B C53 F12B . . 107.7(9) ?
F11B C53 F12B . . 98.6(9) ?
F15A C60 F13A . . 112.6(11) ?
F13 C60 F14 . . 107.2(4) ?
F15B C60 F13B . . 107.8(5) ?
F15B C60 F14B . . 110.2(5) ?
F13B C60 F14B . . 103.9(5) ?
F13 C60 F15 . . 104.8(4) ?
F14 C60 F15 . . 103.3(4) ?
F14C C60 F15C . . 106.9(7) ?
F14C C60 F13C . . 104.7(7) ?
F15C C60 F13C . . 102.9(7) ?
F15A C60 F14A . . 102.6(10) ?
F13A C60 F14A . . 101.6(11) ?
F20C C68 F21C . . 109.0(10) ?
F19 C68 F20 . . 108.4(5) ?
F21A C68 F19A . . 113.1(7) ?
F21B C68 F19B . . 109.4(6) ?
F20C C68 F19C . . 110.2(9) ?
F21C C68 F19C . . 104.6(9) ?
F21B C68 F20B . . 105.6(7) ?
F19B C68 F20B . . 100.5(6) ?
F21A C68 F20A . . 108.3(6) ?
F19A C68 F20A . . 100.6(6) ?
F19 C68 F21 . . 104.9(5) ?
F20 C68 F21 . . 98.4(5) ?
F23B C69 F24B . . 106.6(8) ?
F24C C69 F22C . . 109.9(6) ?
F24C C69 F23C . . 104.7(6) ?
F22C C69 F23C . . 105.5(6) ?
F23A C69 F22A . . 106.4(11) ?
F22 C69 F24 . . 112.6(5) ?
F22 C69 F23 . . 107.9(4) ?
F24 C69 F23 . . 102.6(4) ?
F23A C69 F24A . . 103.5(10) ?
F22A C69 F24A . . 102.7(12) ?
F23B C69 F22B . . 107.7(7) ?
F24B C69 F22B . . 95.1(10) ?
Cl2B C70 Cl1B . . 111.9(3) ?
Cl2A C70 Cl1A . . 114.9(4) ?
Cl1 C70 Cl2 . . 113.2(2) ?
Cl1 C70 H70A . . 108.9 ?
Cl2 C70 H70A . . 108.9 ?
Cl1 C70 H70B . . 108.9 ?
Cl2 C70 H70B . . 108.9 ?
H70A C70 H70B . . 107.8 ?
Cl2A C70 H70D . . 108.5 ?
Cl1A C70 H70D . . 108.5 ?
Cl2A C70 H70C . . 108.5 ?
Cl1A C70 H70C . . 108.5 ?
H70D C70 H70C . . 107.5 ?
Cl2B C70 H70F . . 109.2 ?
Cl1B C70 H70F . . 109.2 ?
Cl2B C70 H70E . . 109.2 ?
Cl1B C70 H70E . . 109.2 ?
H70F C70 H70E . . 107.9 ?
Cl4 C71 Cl3 . . 123.4(8) ?
Cl4 C71 H71B . . 106.5 ?
Cl3 C71 H71B . . 106.5 ?
Cl4 C71 H71A . . 106.5 ?
Cl3 C71 H71A . . 106.5 ?
H71B C71 H71A . . 106.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C14 P1 C1 P2 . . . . -60.4(2) ?
C3 P1 C1 P2 . . . . 66.80(19) ?
C8 P1 C1 P2 . . . . -178.97(16) ?
C14 P1 C1 Sb1 . . . . -176.15(11) ?
C3 P1 C1 Sb1 . . . . -48.95(13) ?
C8 P1 C1 Sb1 . . . . 65.28(14) ?
C21 P2 C1 P1 . . . . -128.44(17) ?
C32 P2 C1 P1 . . . . 110.55(18) ?
C26 P2 C1 P1 . . . . -13.0(2) ?
C21 P2 C1 Sb1 . . . . -17.42(15) ?
C32 P2 C1 Sb1 . . . . -138.43(12) ?
C26 P2 C1 Sb1 . . . . 97.97(14) ?
C7 C2 C3 C4 . . . . -3.7(4) ?
Sb1 C2 C3 C4 . . . . 175.6(2) ?
C7 C2 C3 P1 . . . . 174.2(2) ?
Sb1 C2 C3 P1 . . . . -6.5(3) ?
C1 P1 C3 C4 . . . . -141.2(2) ?
C14 P1 C3 C4 . . . . -12.8(3) ?
C8 P1 C3 C4 . . . . 105.0(2) ?
C1 P1 C3 C2 . . . . 41.0(2) ?
C14 P1 C3 C2 . . . . 169.35(19) ?
C8 P1 C3 C2 . . . . -72.8(2) ?
C2 C3 C4 C5 . . . . 2.7(4) ?
P1 C3 C4 C5 . . . . -175.0(2) ?
C3 C4 C5 C6 . . . . 0.5(4) ?
C4 C5 C6 C7 . . . . -2.5(4) ?
C3 C2 C7 C6 . . . . 1.7(4) ?
Sb1 C2 C7 C6 . . . . -177.6(2) ?
C5 C6 C7 C2 . . . . 1.4(4) ?
C1 P1 C8 C9 . . . . -129.7(2) ?
C14 P1 C8 C9 . . . . 104.9(3) ?
C3 P1 C8 C9 . . . . -18.6(3) ?
C1 P1 C8 C13 . . . . 56.6(3) ?
C14 P1 C8 C13 . . . . -68.8(3) ?
C3 P1 C8 C13 . . . . 167.7(2) ?
C13 C8 C9 C10 . . . . -0.3(5) ?
P1 C8 C9 C10 . . . . -173.9(3) ?
C8 C9 C10 C11 . . . . 0.4(5) ?
C9 C10 C11 C12 . . . . -0.6(5) ?
C10 C11 C12 C13 . . . . 0.6(5) ?
C11 C12 C13 C8 . . . . -0.5(5) ?
C9 C8 C13 C12 . . . . 0.3(4) ?
P1 C8 C13 C12 . . . . 174.1(2) ?
C1 P1 C14 C19 . . . . -16.2(3) ?
C3 P1 C14 C19 . . . . -137.6(2) ?
C8 P1 C14 C19 . . . . 103.3(2) ?
C1 P1 C14 C15 . . . . 167.6(2) ?
C3 P1 C14 C15 . . . . 46.2(3) ?
C8 P1 C14 C15 . . . . -72.9(3) ?
C19 C14 C15 C16 . . . . 4.4(4) ?
P1 C14 C15 C16 . . . . -179.4(2) ?
C14 C15 C16 C17 . . . . -2.0(5) ?
C15 C16 C17 C18 . . . . -1.4(5) ?
C16 C17 C18 C19 . . . . 2.4(5) ?
C17 C18 C19 C14 . . . . 0.0(4) ?
C15 C14 C19 C18 . . . . -3.4(4) ?
P1 C14 C19 C18 . . . . -179.6(2) ?
C25 C20 C21 C22 . . . . 1.1(4) ?
Sb1 C20 C21 C22 . . . . 177.7(2) ?
C25 C20 C21 P2 . . . . 172.7(2) ?
Sb1 C20 C21 P2 . . . . -10.7(3) ?
C1 P2 C21 C22 . . . . -168.7(2) ?
C32 P2 C21 C22 . . . . -46.5(3) ?
C26 P2 C21 C22 . . . . 71.9(2) ?
C1 P2 C21 C20 . . . . 19.4(3) ?
C32 P2 C21 C20 . . . . 141.6(2) ?
C26 P2 C21 C20 . . . . -100.0(2) ?
C20 C21 C22 C23 . . . . -0.1(4) ?
P2 C21 C22 C23 . . . . -171.8(2) ?
C21 C22 C23 C24 . . . . 0.2(5) ?
C22 C23 C24 C25 . . . . -1.3(5) ?
C23 C24 C25 C20 . . . . 2.3(5) ?
C21 C20 C25 C24 . . . . -2.1(4) ?
Sb1 C20 C25 C24 . . . . -178.7(2) ?
C1 P2 C26 C31 . . . . 81.8(3) ?
C21 P2 C26 C31 . . . . -162.3(2) ?
C32 P2 C26 C31 . . . . -43.3(3) ?
C1 P2 C26 C27 . . . . -94.5(2) ?
C21 P2 C26 C27 . . . . 21.4(3) ?
C32 P2 C26 C27 . . . . 140.3(2) ?
C31 C26 C27 C28 . . . . -1.1(4) ?
P2 C26 C27 C28 . . . . 175.2(2) ?
C26 C27 C28 C29 . . . . -1.5(4) ?
C27 C28 C29 C30 . . . . 3.0(5) ?
C28 C29 C30 C31 . . . . -1.8(5) ?
C29 C30 C31 C26 . . . . -0.8(4) ?
C27 C26 C31 C30 . . . . 2.3(4) ?
P2 C26 C31 C30 . . . . -174.0(2) ?
C1 P2 C32 C33 . . . . 32.2(3) ?
C21 P2 C32 C33 . . . . -86.6(3) ?
C26 P2 C32 C33 . . . . 157.2(2) ?
C1 P2 C32 C37 . . . . -151.4(2) ?
C21 P2 C32 C37 . . . . 89.7(3) ?
C26 P2 C32 C37 . . . . -26.4(3) ?
C37 C32 C33 C34 . . . . 1.3(5) ?
P2 C32 C33 C34 . . . . 177.7(3) ?
C32 C33 C34 C35 . . . . -1.3(5) ?
C33 C34 C35 C36 . . . . 0.9(5) ?
C34 C35 C36 C37 . . . . -0.3(5) ?
C35 C36 C37 C32 . . . . 0.3(5) ?
C33 C32 C37 C36 . . . . -0.8(5) ?
P2 C32 C37 C36 . . . . -177.2(3) ?
C43 C38 C39 C40 . . . . 1.3(4) ?
B1 C38 C39 C40 . . . . 176.8(3) ?
C38 C39 C40 C41 . . . . -0.7(5) ?
C38 C39 C40 C45 . . . . -179.5(3) ?
C39 C40 C41 C42 . . . . 0.1(5) ?
C45 C40 C41 C42 . . . . 178.9(3) ?
C40 C41 C42 C43 . . . . -0.2(4) ?
C40 C41 C42 C44 . . . . -178.2(3) ?
C41 C42 C43 C38 . . . . 1.0(4) ?
C44 C42 C43 C38 . . . . 178.9(3) ?
C39 C38 C43 C42 . . . . -1.5(4) ?
B1 C38 C43 C42 . . . . -176.7(3) ?
C41 C42 C44 F2 . . . . 93.2(4) ?
C43 C42 C44 F2 . . . . -84.7(4) ?
C41 C42 C44 F3 . . . . -147.1(3) ?
C43 C42 C44 F3 . . . . 34.9(4) ?
C41 C42 C44 F1 . . . . -26.8(4) ?
C43 C42 C44 F1 . . . . 155.2(3) ?
C51 C46 C47 C48 . . . . 1.2(4) ?
B1 C46 C47 C48 . . . . 175.1(3) ?
C46 C47 C48 C49 . . . . -0.1(4) ?
C46 C47 C48 C53 . . . . 179.7(3) ?
C47 C48 C49 C50 . . . . -1.0(4) ?
C53 C48 C49 C50 . . . . 179.1(3) ?
C48 C49 C50 C51 . . . . 1.1(4) ?
C48 C49 C50 C52 . . . . 178.6(3) ?
C49 C50 C51 C46 . . . . 0.1(4) ?
C52 C50 C51 C46 . . . . -177.5(3) ?
C47 C46 C51 C50 . . . . -1.2(4) ?
B1 C46 C51 C50 . . . . -175.1(3) ?
C49 C50 C52 F9 . . . . 140.2(3) ?
C51 C50 C52 F9 . . . . -42.2(4) ?
C49 C50 C52 F7 . . . . 17.9(4) ?
C51 C50 C52 F7 . . . . -164.5(3) ?
C49 C50 C52 F8 . . . . -101.2(3) ?
C51 C50 C52 F8 . . . . 76.4(3) ?
C59 C54 C55 C56 . . . . -1.2(4) ?
B1 C54 C55 C56 . . . . -174.3(3) ?
C54 C55 C56 C57 . . . . -1.5(5) ?
C54 C55 C56 C61 . . . . 177.2(3) ?
C55 C56 C57 C58 . . . . 2.5(4) ?
C61 C56 C57 C58 . . . . -176.2(3) ?
C56 C57 C58 C59 . . . . -0.8(4) ?
C56 C57 C58 C60 . . . . -180.0(3) ?
C57 C58 C59 C54 . . . . -2.0(4) ?
C60 C58 C59 C54 . . . . 177.2(3) ?
C55 C54 C59 C58 . . . . 2.9(4) ?
B1 C54 C59 C58 . . . . 175.8(3) ?
C55 C56 C61 F16 . . . . 122.4(3) ?
C57 C56 C61 F16 . . . . -58.9(4) ?
C55 C56 C61 F17 . . . . 1.2(4) ?
C57 C56 C61 F17 . . . . 179.9(3) ?
C55 C56 C61 F18 . . . . -117.4(3) ?
C57 C56 C61 F18 . . . . 61.4(4) ?
C67 C62 C63 C64 . . . . 1.7(4) ?
B1 C62 C63 C64 . . . . 175.5(3) ?
C62 C63 C64 C65 . . . . -1.3(4) ?
C62 C63 C64 C69 . . . . 176.7(3) ?
C63 C64 C65 C66 . . . . -0.3(4) ?
C69 C64 C65 C66 . . . . -178.3(3) ?
C64 C65 C66 C67 . . . . 1.5(4) ?
C64 C65 C66 C68 . . . . -179.8(3) ?
C65 C66 C67 C62 . . . . -1.1(4) ?
C68 C66 C67 C62 . . . . -179.8(3) ?
C63 C62 C67 C66 . . . . -0.5(4) ?
B1 C62 C67 C66 . . . . -174.5(3) ?
C59 C54 B1 C62 . . . . 27.2(4) ?
C55 C54 B1 C62 . . . . -160.3(2) ?
C59 C54 B1 C38 . . . . 146.4(3) ?
C55 C54 B1 C38 . . . . -41.2(3) ?
C59 C54 B1 C46 . . . . -93.6(3) ?
C55 C54 B1 C46 . . . . 78.9(3) ?
C67 C62 B1 C54 . . . . -154.5(2) ?
C63 C62 B1 C54 . . . . 32.0(4) ?
C67 C62 B1 C38 . . . . 81.9(3) ?
C63 C62 B1 C38 . . . . -91.6(3) ?
C67 C62 B1 C46 . . . . -37.8(3) ?
C63 C62 B1 C46 . . . . 148.7(3) ?
C43 C38 B1 C54 . . . . -26.5(4) ?
C39 C38 B1 C54 . . . . 158.5(2) ?
C43 C38 B1 C62 . . . . 98.2(3) ?
C39 C38 B1 C62 . . . . -76.9(3) ?
C43 C38 B1 C46 . . . . -142.2(3) ?
C39 C38 B1 C46 . . . . 42.7(3) ?
C51 C46 B1 C54 . . . . 83.8(3) ?
C47 C46 B1 C54 . . . . -89.8(3) ?
C51 C46 B1 C62 . . . . -39.3(3) ?
C47 C46 B1 C62 . . . . 147.1(3) ?
C51 C46 B1 C38 . . . . -155.0(2) ?
C47 C46 B1 C38 . . . . 31.4(3) ?


####################################################################### 
# 
# 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_4_SbF6
_database_code_depnum_ccdc_archive 'CCDC 2312271'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_audit_creation_date             2023-12-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H29 Br P2 Sb, F6 Sb, C4 H8 O'
_chemical_formula_sum            'C41 H37 Br F6 O P2 Sb2'
_chemical_formula_weight         1045.05
_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'
Br Br -0.2901 2.4595 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   10.3202(8)
_cell_length_b                   20.6841(13)
_cell_length_c                   18.5080(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.122(2)
_cell_angle_gamma                90
_cell_volume                     3948.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3241
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.522
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0828 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.7955.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2048
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 -1.00 0.0160
-1.00 0.00 1.00 0.0440
-1.00 1.00 -1.00 0.0240
0.00 -1.00 1.00 0.0410
0.00 1.00 -1.00 0.0100
-1.00 1.00 0.00 0.0250
1.00 -1.00 0.00 0.0330
1.00 1.00 -1.00 0.0140
-1.00 -1.00 1.00 0.0430
0.00 -1.00 0.00 0.0340
0.00 1.00 0.00 0.0150
-1.00 -1.00 0.00 0.0460
-1.00 1.00 1.00 0.0280
1.00 -1.00 -1.00 0.0250
0.00 1.00 1.00 0.0170
0.00 -1.00 -1.00 0.0370
-1.00 -1.00 -1.00 0.0470
-1.00 0.00 0.00 0.0490
1.00 0.00 0.00 0.0140

_exptl_crystal_preparation       THF/hexanes
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            109972
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.941
_diffrn_reflns_theta_min         1.477
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'Photon III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa four--circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8190
_reflns_number_total             9453
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker Instrument Service V6.2.14'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         9453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.023
_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)+(0.0199P)²+5.9586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0580
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.23016(2) 0.57171(2) 0.33463(2) 0.01598(4) Uani 1 1 d . . . . .
Br1 Br 0.32129(2) 0.47516(2) 0.42303(2) 0.02831(6) Uani 1 1 d . . . . .
P1 P 0.32147(5) 0.68754(3) 0.23187(3) 0.01408(11) Uani 1 1 d . . . . .
P2 P 0.12500(6) 0.72952(3) 0.34450(3) 0.01438(11) Uani 1 1 d . . . . .
C1 C 0.1732(2) 0.67848(11) 0.27406(12) 0.0157(4) Uani 1 1 d . . . . .
H1 H 0.100786 0.672667 0.237230 0.019 Uiso 1 1 calc R U . . .
C2 C 0.4110(2) 0.62589(11) 0.35300(12) 0.0152(4) Uani 1 1 d . . . . .
C3 C 0.4404(2) 0.67599(11) 0.30437(12) 0.0151(4) Uani 1 1 d . . . . .
C4 C 0.5517(2) 0.71361(11) 0.31418(12) 0.0170(4) Uani 1 1 d . . . . .
H4 H 0.569853 0.747059 0.280864 0.020 Uiso 1 1 calc R U . . .
C5 C 0.6359(2) 0.70188(12) 0.37292(13) 0.0203(5) Uani 1 1 d . . . . .
H5 H 0.711266 0.727732 0.380457 0.024 Uiso 1 1 calc R U . . .
C6 C 0.6094(2) 0.65215(12) 0.42067(13) 0.0207(5) Uani 1 1 d . . . . .
H6 H 0.667575 0.643838 0.460584 0.025 Uiso 1 1 calc R U . . .
C7 C 0.4984(2) 0.61432(12) 0.41056(12) 0.0181(5) Uani 1 1 d . . . . .
H7 H 0.482173 0.580227 0.443415 0.022 Uiso 1 1 calc R U . . .
C8 C 0.3341(2) 0.62259(11) 0.16755(12) 0.0171(5) Uani 1 1 d . . . . .
C9 C 0.4452(2) 0.58525(12) 0.16531(14) 0.0239(5) Uani 1 1 d . . . . .
H9 H 0.515427 0.592781 0.198897 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4537(3) 0.53676(13) 0.11379(15) 0.0277(6) Uani 1 1 d . . . . .
H10 H 0.530261 0.511417 0.111937 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3515(3) 0.52517(13) 0.06526(15) 0.0294(6) Uani 1 1 d . . . . .
H11 H 0.356904 0.491125 0.031054 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2419(3) 0.56296(15) 0.06647(16) 0.0346(7) Uani 1 1 d . . . . .
H12 H 0.172295 0.555388 0.032479 0.041 Uiso 1 1 calc R U . . .
C13 C 0.2324(3) 0.61197(14) 0.11696(14) 0.0282(6) Uani 1 1 d . . . . .
H13 H 0.157043 0.638311 0.117207 0.034 Uiso 1 1 calc R U . . .
C14 C 0.3469(2) 0.76063(11) 0.18018(12) 0.0157(4) Uani 1 1 d . . . . .
C15 C 0.4676(2) 0.77322(11) 0.15305(12) 0.0189(5) Uani 1 1 d . . . . .
H15 H 0.537069 0.743684 0.161293 0.023 Uiso 1 1 calc R U . . .
C16 C 0.4861(2) 0.82931(12) 0.11376(13) 0.0221(5) Uani 1 1 d . . . . .
H16 H 0.568960 0.838643 0.095631 0.027 Uiso 1 1 calc R U . . .
C17 C 0.3838(3) 0.87193(12) 0.10083(13) 0.0237(5) Uani 1 1 d . . . . .
H17 H 0.397171 0.910628 0.074481 0.028 Uiso 1 1 calc R U . . .
C18 C 0.2627(3) 0.85818(12) 0.12617(13) 0.0232(5) Uani 1 1 d . . . . .
H18 H 0.192661 0.887050 0.116378 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2428(2) 0.80214(12) 0.16607(12) 0.0197(5) Uani 1 1 d . . . . .
H19 H 0.159457 0.792414 0.183364 0.024 Uiso 1 1 calc R U . . .
C20 C 0.1181(2) 0.61409(11) 0.41971(12) 0.0153(4) Uani 1 1 d . . . . .
C21 C 0.0671(2) 0.67691(11) 0.41360(12) 0.0160(4) Uani 1 1 d . . . . .
C22 C -0.0211(2) 0.70050(11) 0.46268(13) 0.0189(5) Uani 1 1 d . . . . .
H22 H -0.053620 0.743313 0.457963 0.023 Uiso 1 1 calc R U . . .
C23 C -0.0609(2) 0.66104(12) 0.51841(13) 0.0202(5) Uani 1 1 d . . . . .
H23 H -0.122163 0.676414 0.551390 0.024 Uiso 1 1 calc R U . . .
C24 C -0.0108(2) 0.59929(12) 0.52563(13) 0.0193(5) Uani 1 1 d . . . . .
H24 H -0.037376 0.572393 0.563955 0.023 Uiso 1 1 calc R U . . .
C25 C 0.0782(2) 0.57621(11) 0.47727(13) 0.0175(5) Uani 1 1 d . . . . .
H25 H 0.112523 0.533873 0.483497 0.021 Uiso 1 1 calc R U . . .
C26 C -0.0023(2) 0.78567(11) 0.31795(13) 0.0183(5) Uani 1 1 d . . . . .
C27 C -0.0832(2) 0.77349(13) 0.25734(14) 0.0243(5) Uani 1 1 d . . . . .
H27 H -0.070768 0.735881 0.228957 0.029 Uiso 1 1 calc R U . . .
C28 C -0.1818(3) 0.81672(15) 0.23883(16) 0.0315(6) Uani 1 1 d . . . . .
H28 H -0.235495 0.809135 0.196883 0.038 Uiso 1 1 calc R U . . .
C29 C -0.2026(3) 0.87067(14) 0.28087(17) 0.0334(7) Uani 1 1 d . . . . .
H29 H -0.270688 0.899797 0.267840 0.040 Uiso 1 1 calc R U . . .
C30 C -0.1244(3) 0.88248(14) 0.34201(16) 0.0312(6) Uani 1 1 d . . . . .
H30 H -0.139820 0.919267 0.371217 0.037 Uiso 1 1 calc R U . . .
C31 C -0.0236(3) 0.84039(12) 0.36049(14) 0.0241(5) Uani 1 1 d . . . . .
H31 H 0.030896 0.848740 0.401940 0.029 Uiso 1 1 calc R U . . .
C32 C 0.2564(2) 0.77720(11) 0.38261(12) 0.0156(4) Uani 1 1 d . . . . .
C33 C 0.2960(2) 0.83233(11) 0.34550(13) 0.0200(5) Uani 1 1 d . . . . .
H33 H 0.249958 0.845617 0.302662 0.024 Uiso 1 1 calc R U . . .
C34 C 0.4020(3) 0.86745(12) 0.37104(14) 0.0248(5) Uani 1 1 d . . . . .
H34 H 0.429966 0.904240 0.345113 0.030 Uiso 1 1 calc R U . . .
C35 C 0.4677(3) 0.84905(12) 0.43448(15) 0.0267(6) Uani 1 1 d . . . . .
H35 H 0.540455 0.873290 0.452004 0.032 Uiso 1 1 calc R U . . .
C36 C 0.4273(3) 0.79534(12) 0.47233(13) 0.0243(5) Uani 1 1 d . . . . .
H36 H 0.472252 0.783147 0.515923 0.029 Uiso 1 1 calc R U . . .
C37 C 0.3214(2) 0.75914(12) 0.44707(12) 0.0188(5) Uani 1 1 d . . . . .
H37 H 0.293648 0.722526 0.473349 0.023 Uiso 1 1 calc R U . . .
Sb2 Sb 0.83893(2) 0.64211(2) 0.08498(2) 0.02563(5) Uani 1 1 d . . . . .
F1 F 0.92749(17) 0.59869(9) 0.16097(9) 0.0398(4) Uani 1 1 d . . . . .
F2 F 0.72849(17) 0.67801(10) 0.15227(10) 0.0455(5) Uani 1 1 d . . . . .
F3 F 0.7255(2) 0.57324(11) 0.07090(12) 0.0595(6) Uani 1 1 d . . . . .
F4 F 0.75611(19) 0.68864(12) 0.01045(12) 0.0651(7) Uani 1 1 d . . . . .
F5 F 0.95154(19) 0.60593(11) 0.01870(10) 0.0520(5) Uani 1 1 d . . . . .
F6 F 0.95697(16) 0.70994(8) 0.10069(10) 0.0390(4) Uani 1 1 d . . . . .
O1 O 0.93033(19) 0.50117(10) 0.34129(10) 0.0314(4) Uani 1 1 d . . . . .
C38 C 0.8235(3) 0.54120(16) 0.35720(17) 0.0400(8) Uani 1 1 d . . . . .
H38A H 0.854352 0.584653 0.372230 0.048 Uiso 1 1 calc R U . . .
H38B H 0.774865 0.522265 0.397187 0.048 Uiso 1 1 calc R U . . .
C39 C 0.7375(3) 0.54623(15) 0.29044(14) 0.0308(6) Uani 1 1 d . . . . .
H39A H 0.755181 0.586487 0.263584 0.037 Uiso 1 1 calc R U . . .
H39B H 0.644941 0.545408 0.302589 0.037 Uiso 1 1 calc R U . . .
C40 C 0.7727(3) 0.48687(13) 0.24657(14) 0.0286(6) Uani 1 1 d . . . . .
H40A H 0.717957 0.449373 0.258600 0.034 Uiso 1 1 calc R U . . .
H40B H 0.763616 0.495512 0.194019 0.034 Uiso 1 1 calc R U . . .
C41 C 0.9137(3) 0.47539(13) 0.26989(14) 0.0267(6) Uani 1 1 d . . . . .
H41A H 0.933672 0.428569 0.269790 0.032 Uiso 1 1 calc R U . . .
H41B H 0.972113 0.497495 0.236561 0.032 Uiso 1 1 calc R U . . .


_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
Sb1 Br1 2.7269(3) . ?
Sb1 C1 2.536(2) . ?
Sb1 C2 2.192(2) . ?
Sb1 C20 2.173(2) . ?
P1 C1 1.753(2) . ?
P1 C3 1.800(2) . ?
P1 C8 1.803(2) . ?
P1 C14 1.813(2) . ?
P2 C1 1.763(2) . ?
P2 C21 1.798(2) . ?
P2 C26 1.808(2) . ?
P2 C32 1.800(2) . ?
C1 H1 1.0000 . ?
C2 C3 1.413(3) . ?
C2 C7 1.391(3) . ?
C3 C4 1.394(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(3) . ?
C8 C13 1.397(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 C19 1.393(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.405(3) . ?
C20 C25 1.397(3) . ?
C21 C22 1.397(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(3) . ?
C26 C31 1.401(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.400(3) . ?
C32 C37 1.398(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(3) . ?
C37 H37 0.9500 . ?
Sb2 F1 1.8776(16) . ?
Sb2 F2 1.8726(18) . ?
Sb2 F3 1.8563(18) . ?
Sb2 F4 1.8632(19) . ?
Sb2 F5 1.8764(18) . ?
Sb2 F6 1.8736(16) . ?
O1 C38 1.419(3) . ?
O1 C41 1.429(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.498(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.523(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.521(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

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
C1 Sb1 Br1 166.46(5) . . ?
C2 Sb1 Br1 90.49(6) . . ?
C2 Sb1 C1 78.78(8) . . ?
C20 Sb1 Br1 92.39(6) . . ?
C20 Sb1 C1 81.26(8) . . ?
C20 Sb1 C2 98.88(8) . . ?
C1 P1 C3 103.64(11) . . ?
C1 P1 C8 107.45(11) . . ?
C1 P1 C14 118.01(11) . . ?
C3 P1 C8 109.24(11) . . ?
C3 P1 C14 113.33(10) . . ?
C8 P1 C14 104.92(10) . . ?
C1 P2 C21 105.89(11) . . ?
C1 P2 C26 113.94(11) . . ?
C1 P2 C32 112.87(11) . . ?
C21 P2 C26 108.97(11) . . ?
C21 P2 C32 108.56(10) . . ?
C32 P2 C26 106.48(11) . . ?
Sb1 C1 H1 110.6 . . ?
P1 C1 Sb1 95.63(10) . . ?
P1 C1 P2 122.69(13) . . ?
P1 C1 H1 110.6 . . ?
P2 C1 Sb1 105.17(10) . . ?
P2 C1 H1 110.6 . . ?
C3 C2 Sb1 118.53(16) . . ?
C7 C2 Sb1 123.70(17) . . ?
C7 C2 C3 117.8(2) . . ?
C2 C3 P1 114.56(17) . . ?
C4 C3 P1 123.97(17) . . ?
C4 C3 C2 121.5(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(2) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 120.8(2) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 P1 121.02(18) . . ?
C9 C8 C13 119.6(2) . . ?
C13 C8 P1 119.28(19) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.8(2) . . ?
C12 C13 H13 120.1 . . ?
C15 C14 P1 119.84(17) . . ?
C15 C14 C19 120.9(2) . . ?
C19 C14 P1 119.17(18) . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(2) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.3(2) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 119.0(2) . . ?
C14 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C21 C20 Sb1 121.51(16) . . ?
C25 C20 Sb1 120.41(17) . . ?
C25 C20 C21 117.4(2) . . ?
C20 C21 P2 118.94(17) . . ?
C22 C21 P2 119.51(18) . . ?
C22 C21 C20 121.4(2) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(2) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 119.4 . . ?
C24 C25 C20 121.2(2) . . ?
C24 C25 H25 119.4 . . ?
C27 C26 P2 120.61(19) . . ?
C27 C26 C31 119.7(2) . . ?
C31 C26 P2 119.61(19) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(3) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.3(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.9(3) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C33 C32 P2 118.93(17) . . ?
C37 C32 P2 121.26(17) . . ?
C37 C32 C33 119.8(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.1(2) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.6(2) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 H37 120.4 . . ?
C36 C37 C32 119.3(2) . . ?
C36 C37 H37 120.4 . . ?
F2 Sb2 F1 89.02(8) . . ?
F2 Sb2 F5 179.11(9) . . ?
F2 Sb2 F6 90.47(8) . . ?
F3 Sb2 F1 91.43(9) . . ?
F3 Sb2 F2 90.08(9) . . ?
F3 Sb2 F4 91.31(10) . . ?
F3 Sb2 F5 90.28(10) . . ?
F3 Sb2 F6 178.26(9) . . ?
F4 Sb2 F1 177.25(9) . . ?
F4 Sb2 F2 90.79(10) . . ?
F4 Sb2 F5 90.02(10) . . ?
F4 Sb2 F6 90.34(9) . . ?
F5 Sb2 F1 90.16(8) . . ?
F6 Sb2 F1 86.92(8) . . ?
F6 Sb2 F5 89.15(9) . . ?
C38 O1 C41 110.0(2) . . ?
O1 C38 H38A 110.1 . . ?
O1 C38 H38B 110.1 . . ?
O1 C38 C39 108.1(2) . . ?
H38A C38 H38B 108.4 . . ?
C39 C38 H38A 110.1 . . ?
C39 C38 H38B 110.1 . . ?
C38 C39 H39A 111.0 . . ?
C38 C39 H39B 111.0 . . ?
C38 C39 C40 103.8(2) . . ?
H39A C39 H39B 109.0 . . ?
C40 C39 H39A 111.0 . . ?
C40 C39 H39B 111.0 . . ?
C39 C40 H40A 111.2 . . ?
C39 C40 H40B 111.2 . . ?
H40A C40 H40B 109.1 . . ?
C41 C40 C39 102.7(2) . . ?
C41 C40 H40A 111.2 . . ?
C41 C40 H40B 111.2 . . ?
O1 C41 C40 106.5(2) . . ?
O1 C41 H41A 110.4 . . ?
O1 C41 H41B 110.4 . . ?
C40 C41 H41A 110.4 . . ?
C40 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 C2 C3 P1 -0.6(2) . . . . ?
Sb1 C2 C3 C4 178.00(17) . . . . ?
Sb1 C2 C7 C6 -177.61(17) . . . . ?
Sb1 C20 C21 P2 -14.0(3) . . . . ?
Sb1 C20 C21 C22 170.04(17) . . . . ?
Sb1 C20 C25 C24 -169.32(17) . . . . ?
P1 C3 C4 C5 178.36(18) . . . . ?
P1 C8 C9 C10 -178.1(2) . . . . ?
P1 C8 C13 C12 178.9(2) . . . . ?
P1 C14 C15 C16 -179.83(18) . . . . ?
P1 C14 C19 C18 -179.85(18) . . . . ?
P2 C21 C22 C23 -176.69(18) . . . . ?
P2 C26 C27 C28 178.8(2) . . . . ?
P2 C26 C31 C30 -177.5(2) . . . . ?
P2 C32 C33 C34 -175.77(19) . . . . ?
P2 C32 C37 C36 176.27(19) . . . . ?
C1 P1 C3 C2 40.56(19) . . . . ?
C1 P1 C3 C4 -138.0(2) . . . . ?
C1 P1 C8 C9 -131.0(2) . . . . ?
C1 P1 C8 C13 52.1(2) . . . . ?
C1 P1 C14 C15 172.54(18) . . . . ?
C1 P1 C14 C19 -9.9(2) . . . . ?
C1 P2 C21 C20 28.2(2) . . . . ?
C1 P2 C21 C22 -155.75(19) . . . . ?
C1 P2 C26 C27 21.5(2) . . . . ?
C1 P2 C26 C31 -161.42(19) . . . . ?
C1 P2 C32 C33 78.6(2) . . . . ?
C1 P2 C32 C37 -99.5(2) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 P1 C1 Sb1 -51.00(10) . . . . ?
C3 P1 C1 P2 61.06(17) . . . . ?
C3 P1 C8 C9 -19.2(2) . . . . ?
C3 P1 C8 C13 163.9(2) . . . . ?
C3 P1 C14 C15 51.2(2) . . . . ?
C3 P1 C14 C19 -131.23(19) . . . . ?
C3 C2 C7 C6 1.6(3) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C4 C5 C6 C7 -0.7(4) . . . . ?
C5 C6 C7 C2 -0.7(4) . . . . ?
C7 C2 C3 P1 -179.79(17) . . . . ?
C7 C2 C3 C4 -1.2(3) . . . . ?
C8 P1 C1 Sb1 64.58(11) . . . . ?
C8 P1 C1 P2 176.64(14) . . . . ?
C8 P1 C3 C2 -73.74(19) . . . . ?
C8 P1 C3 C4 107.7(2) . . . . ?
C8 P1 C14 C15 -67.9(2) . . . . ?
C8 P1 C14 C19 109.7(2) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C9 C8 C13 C12 2.0(4) . . . . ?
C9 C10 C11 C12 1.8(4) . . . . ?
C10 C11 C12 C13 -1.1(5) . . . . ?
C11 C12 C13 C8 -0.8(4) . . . . ?
C13 C8 C9 C10 -1.3(4) . . . . ?
C14 P1 C1 Sb1 -177.20(8) . . . . ?
C14 P1 C1 P2 -65.14(18) . . . . ?
C14 P1 C3 C2 169.68(16) . . . . ?
C14 P1 C3 C4 -8.8(2) . . . . ?
C14 P1 C8 C9 102.6(2) . . . . ?
C14 P1 C8 C13 -74.3(2) . . . . ?
C14 C15 C16 C17 -1.0(4) . . . . ?
C15 C14 C19 C18 -2.3(4) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C16 C17 C18 C19 1.2(4) . . . . ?
C17 C18 C19 C14 0.3(4) . . . . ?
C19 C14 C15 C16 2.6(4) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C21 P2 C1 Sb1 -25.84(12) . . . . ?
C21 P2 C1 P1 -132.98(14) . . . . ?
C21 P2 C26 C27 -96.5(2) . . . . ?
C21 P2 C26 C31 80.6(2) . . . . ?
C21 P2 C32 C33 -164.28(18) . . . . ?
C21 P2 C32 C37 17.6(2) . . . . ?
C21 C20 C25 C24 1.5(3) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C23 C24 C25 C20 -0.9(4) . . . . ?
C25 C20 C21 P2 175.33(17) . . . . ?
C25 C20 C21 C22 -0.6(3) . . . . ?
C26 P2 C1 Sb1 -145.59(10) . . . . ?
C26 P2 C1 P1 107.28(16) . . . . ?
C26 P2 C21 C20 151.16(18) . . . . ?
C26 P2 C21 C22 -32.8(2) . . . . ?
C26 P2 C32 C33 -47.1(2) . . . . ?
C26 P2 C32 C37 134.79(19) . . . . ?
C26 C27 C28 C29 -1.7(4) . . . . ?
C27 C26 C31 C30 -0.4(4) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C28 C29 C30 C31 1.0(4) . . . . ?
C29 C30 C31 C26 -0.9(4) . . . . ?
C31 C26 C27 C28 1.7(4) . . . . ?
C32 P2 C1 Sb1 92.80(11) . . . . ?
C32 P2 C1 P1 -14.34(19) . . . . ?
C32 P2 C21 C20 -93.25(19) . . . . ?
C32 P2 C21 C22 82.8(2) . . . . ?
C32 P2 C26 C27 146.6(2) . . . . ?
C32 P2 C26 C31 -36.3(2) . . . . ?
C32 C33 C34 C35 -1.5(4) . . . . ?
C33 C32 C37 C36 -1.8(3) . . . . ?
C33 C34 C35 C36 0.1(4) . . . . ?
C34 C35 C36 C37 0.4(4) . . . . ?
C35 C36 C37 C32 0.4(4) . . . . ?
C37 C32 C33 C34 2.4(4) . . . . ?
O1 C38 C39 C40 21.8(3) . . . . ?
C38 O1 C41 C40 -14.4(3) . . . . ?
C38 C39 C40 C41 -29.1(3) . . . . ?
C39 C40 C41 O1 27.0(3) . . . . ?
C41 O1 C38 C39 -4.8(3) . . . . ?

_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. 
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#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2312273'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H34 Au Cl8 P2 Sb'
_chemical_formula_iupac          ?
_chemical_formula_weight         1178.93

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_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                   11.6084(8)
_cell_length_b                   23.1906(16)
_cell_length_c                   15.8524(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.164(2)
_cell_angle_gamma                90
_cell_volume                     4234.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9222
_cell_measurement_theta_min      2.1826
_cell_measurement_theta_max      25.6761
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       rod
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.090
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2280

_exptl_absorpt_coefficient_mu    4.709
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_T_max  0.49

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?
_diffrn_source_power             1.50
_diffrn_source_current           30.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            50354
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             8666
_reflns_number_gt                6611
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0974
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_number_reflns         8666
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+21.8892P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.868
_refine_diff_density_min         -1.105
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.44756(2) 0.33908(2) 0.62424(2) 0.01957(8) Uani d . . . 1 . .
Sb Sb1 0.36887(4) 0.45052(2) 0.74557(3) 0.01957(11) Uani d . . . 1 . .
Cl Cl1 0.40213(15) 0.53606(7) 0.85858(11) 0.0276(4) Uani d . . . 1 . .
Cl Cl2 0.61964(14) 0.31158(7) 0.57955(10) 0.0258(4) Uani d . . . 1 . .
P P1 0.24556(15) 0.31949(7) 0.74217(10) 0.0191(3) Uani d . . . 1 . .
P P2 0.19555(15) 0.40065(7) 0.59233(10) 0.0198(4) Uani d . . . 1 . .
C C1 0.2965(5) 0.3643(3) 0.6663(4) 0.0206(14) Uani d . . . 1 . .
C C2 0.3362(6) 0.3344(3) 0.8401(4) 0.0209(14) Uani d . . . 1 . .
C C3 0.3822(6) 0.3905(3) 0.8517(4) 0.0215(14) Uani d . . . 1 . .
C C4 0.4492(6) 0.4031(3) 0.9287(4) 0.0230(14) Uani d . . . 1 . .
H H4 0.481381 0.440565 0.938168 0.028 Uiso calc U . R 1 . .
C C5 0.4692(6) 0.3617(3) 0.9913(4) 0.0242(15) Uani d . . . 1 . .
H H5 0.513931 0.371141 1.043815 0.029 Uiso calc U . R 1 . .
C C6 0.4243(6) 0.3062(3) 0.9783(4) 0.0313(17) Uani d . . . 1 . .
H H6 0.439609 0.277819 1.021467 0.038 Uiso calc U . R 1 . .
C C7 0.3580(6) 0.2926(3) 0.9029(4) 0.0250(15) Uani d . . . 1 . .
H H7 0.327161 0.254876 0.893799 0.03 Uiso calc U . R 1 . .
C C8 0.2513(6) 0.2414(3) 0.7279(4) 0.0208(14) Uani d . . . 1 . .
C C9 0.3425(6) 0.2154(3) 0.6933(5) 0.0306(17) Uani d . . . 1 . .
H H9 0.397242 0.238304 0.668523 0.037 Uiso calc U . R 1 . .
C C10 0.3535(7) 0.1556(3) 0.6951(5) 0.0333(17) Uani d . . . 1 . .
H H10 0.415752 0.137838 0.671306 0.04 Uiso calc U . R 1 . .
C C11 0.2751(7) 0.1221(3) 0.7310(4) 0.0319(17) Uani d . . . 1 . .
H H11 0.282854 0.081296 0.730824 0.038 Uiso calc U . R 1 . .
C C12 0.1850(7) 0.1470(3) 0.7672(5) 0.0327(17) Uani d . . . 1 . .
H H12 0.131435 0.123698 0.792529 0.039 Uiso calc U . R 1 . .
C C13 0.1740(6) 0.2065(3) 0.7661(4) 0.0284(16) Uani d . . . 1 . .
H H13 0.11287 0.223987 0.791637 0.034 Uiso calc U . R 1 . .
C C14 0.0993(6) 0.3333(3) 0.7621(4) 0.0204(14) Uani d . . . 1 . .
C C15 0.0057(6) 0.3105(3) 0.7085(4) 0.0242(15) Uani d . . . 1 . .
H H15 0.019854 0.286969 0.661904 0.029 Uiso calc U . R 1 . .
C C16 -0.1084(6) 0.3220(3) 0.7226(5) 0.0289(16) Uani d . . . 1 . .
H H16 -0.171387 0.306705 0.685263 0.035 Uiso calc U . R 1 . .
C C17 -0.1297(6) 0.3557(3) 0.7913(5) 0.0336(18) Uani d . . . 1 . .
H H17 -0.207281 0.363128 0.801385 0.04 Uiso calc U . R 1 . .
C C18 -0.0367(6) 0.3789(3) 0.8457(5) 0.0284(16) Uani d . . . 1 . .
H H18 -0.051239 0.402224 0.892456 0.034 Uiso calc U . R 1 . .
C C19 0.0760(6) 0.3677(3) 0.8313(4) 0.0239(14) Uani d . . . 1 . .
H H19 0.138668 0.383316 0.868529 0.029 Uiso calc U . R 1 . .
C C20 0.1145(6) 0.4466(3) 0.6562(4) 0.0210(14) Uani d . . . 1 . .
C C21 0.1828(6) 0.4720(3) 0.7271(4) 0.0202(14) Uani d . . . 1 . .
C C22 0.1282(6) 0.5093(3) 0.7783(4) 0.0233(15) Uani d . . . 1 . .
H H22 0.172741 0.527898 0.824855 0.028 Uiso calc U . R 1 . .
C C23 0.0101(6) 0.5196(3) 0.7627(4) 0.0282(16) Uani d . . . 1 . .
H H23 -0.025832 0.544625 0.798945 0.034 Uiso calc U . R 1 . .
C C24 -0.0568(6) 0.4932(3) 0.6934(4) 0.0260(15) Uani d . . . 1 . .
H H24 -0.138074 0.499963 0.683199 0.031 Uiso calc U . R 1 . .
C C25 -0.0034(6) 0.4572(3) 0.6397(4) 0.0241(15) Uani d . . . 1 . .
H H25 -0.047847 0.439984 0.591911 0.029 Uiso calc U . R 1 . .
C C26 0.2682(5) 0.4480(3) 0.5251(4) 0.0201(14) Uani d . . . 1 . .
C C27 0.3310(6) 0.4245(3) 0.4636(4) 0.0255(15) Uani d . . . 1 . .
H H27 0.33534 0.383835 0.457271 0.031 Uiso calc U . R 1 . .
C C28 0.3868(6) 0.4603(3) 0.4118(4) 0.0277(16) Uani d . . . 1 . .
H H28 0.431614 0.444237 0.371439 0.033 Uiso calc U . R 1 . .
C C29 0.3773(6) 0.5197(3) 0.4188(4) 0.0320(17) Uani d . . . 1 . .
H H29 0.415024 0.544193 0.382753 0.038 Uiso calc U . R 1 . .
C C30 0.3135(6) 0.5434(3) 0.4778(4) 0.0290(16) Uani d . . . 1 . .
H H30 0.3065 0.584048 0.481921 0.035 Uiso calc U . R 1 . .
C C31 0.2595(6) 0.5079(3) 0.5312(4) 0.0241(15) Uani d . . . 1 . .
H H31 0.216346 0.524449 0.572258 0.029 Uiso calc U . R 1 . .
C C32 0.1018(6) 0.3570(3) 0.5187(4) 0.0238(15) Uani d . . . 1 . .
C C33 0.0198(6) 0.3827(3) 0.4589(4) 0.0290(16) Uani d . . . 1 . .
H H33 0.014801 0.423513 0.455255 0.035 Uiso calc U . R 1 . .
C C34 -0.0539(6) 0.3491(4) 0.4051(5) 0.0352(18) Uani d . . . 1 . .
H H34 -0.110619 0.366738 0.364866 0.042 Uiso calc U . R 1 . .
C C35 -0.0460(7) 0.2900(4) 0.4093(5) 0.0386(19) Uani d . . . 1 . .
H H35 -0.098403 0.267238 0.372417 0.046 Uiso calc U . R 1 . .
C C36 0.0368(7) 0.2632(3) 0.4661(5) 0.0352(18) Uani d . . . 1 . .
H H36 0.04215 0.222341 0.468034 0.042 Uiso calc U . R 1 . .
C C37 0.1119(6) 0.2969(3) 0.5204(4) 0.0268(15) Uani d . . . 1 . .
H H37 0.170526 0.279036 0.558839 0.032 Uiso calc U . R 1 . .
Cl Cl3 0.63116(19) 0.24439(10) 0.29082(14) 0.0496(5) Uani d . . . 1 . .
Cl Cl4 0.63391(19) 0.36795(10) 0.31804(15) 0.0511(5) Uani d . . . 1 . .
C C38 0.6149(8) 0.3005(4) 0.3630(5) 0.051(2) Uani d . . . 1 . .
H H38A 0.536506 0.298464 0.381144 0.062 Uiso calc U . R 1 . .
H H38B 0.672541 0.295631 0.414009 0.062 Uiso calc U . R 1 . .
Cl Cl5 0.1520(2) 0.46769(16) 0.02481(16) 0.0800(9) Uani d . . . 1 . .
Cl Cl6 0.29883(18) 0.52964(8) 0.15623(13) 0.0412(5) Uani d . . . 1 . .
C C39 0.2923(7) 0.4918(4) 0.0594(5) 0.046(2) Uani d . . . 1 . .
H H39A 0.318701 0.517337 0.015565 0.055 Uiso calc U . R 1 . .
H H39B 0.345511 0.458323 0.066697 0.055 Uiso calc U . R 1 . .
Cl Cl7 0.7680(2) 0.33691(13) -0.00442(15) 0.0653(7) Uani d . . . 1 . .
Cl Cl8 0.90381(19) 0.33316(9) 0.16309(15) 0.0510(6) Uani d . . . 1 . .
C C40 0.7628(6) 0.3320(3) 0.1065(5) 0.0345(18) Uani d . . . 1 . .
H H40A 0.717272 0.364674 0.125101 0.041 Uiso calc U . R 1 . .
H H40B 0.723313 0.295791 0.119305 0.041 Uiso calc U . R 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C1 . 2.038(7) ?
Au1 Cl2 . 2.2916(17) ?
Sb1 C3 . 2.174(6) ?
Sb1 C21 . 2.201(6) ?
Sb1 C1 . 2.453(6) ?
Sb1 Cl1 . 2.6686(16) ?
P1 C1 . 1.748(7) ?
P1 C14 . 1.794(7) ?
P1 C2 . 1.797(6) ?
P1 C8 . 1.826(6) ?
P2 C1 . 1.765(6) ?
P2 C32 . 1.804(7) ?
P2 C26 . 1.810(7) ?
P2 C20 . 1.812(7) ?
C2 C7 . 1.390(9) ?
C2 C3 . 1.409(9) ?
C3 C4 . 1.394(9) ?
C4 C5 . 1.379(9) ?
C4 H4 . 0.95 ?
C5 C6 . 1.394(10) ?
C5 H5 . 0.95 ?
C6 C7 . 1.376(9) ?
C6 H6 . 0.95 ?
C7 H7 . 0.95 ?
C8 C9 . 1.390(9) ?
C8 C13 . 1.400(9) ?
C9 C10 . 1.392(9) ?
C9 H9 . 0.95 ?
C10 C11 . 1.373(10) ?
C10 H10 . 0.95 ?
C11 C12 . 1.381(10) ?
C11 H11 . 0.95 ?
C12 C13 . 1.387(10) ?
C12 H12 . 0.95 ?
C13 H13 . 0.95 ?
C14 C15 . 1.397(9) ?
C14 C19 . 1.408(9) ?
C15 C16 . 1.396(9) ?
C15 H15 . 0.95 ?
C16 C17 . 1.387(10) ?
C16 H16 . 0.95 ?
C17 C18 . 1.402(10) ?
C17 H17 . 0.95 ?
C18 C19 . 1.380(9) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 C25 . 1.383(9) ?
C20 C21 . 1.421(9) ?
C21 C22 . 1.392(9) ?
C22 C23 . 1.383(9) ?
C22 H22 . 0.95 ?
C23 C24 . 1.404(10) ?
C23 H23 . 0.95 ?
C24 C25 . 1.392(9) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 C27 . 1.399(9) ?
C26 C31 . 1.399(9) ?
C27 C28 . 1.384(10) ?
C27 H27 . 0.95 ?
C28 C29 . 1.387(10) ?
C28 H28 . 0.95 ?
C29 C30 . 1.378(10) ?
C29 H29 . 0.95 ?
C30 C31 . 1.384(9) ?
C30 H30 . 0.95 ?
C31 H31 . 0.95 ?
C32 C33 . 1.392(9) ?
C32 C37 . 1.398(9) ?
C33 C34 . 1.373(10) ?
C33 H33 . 0.95 ?
C34 C35 . 1.374(11) ?
C34 H34 . 0.95 ?
C35 C36 . 1.380(11) ?
C35 H35 . 0.95 ?
C36 C37 . 1.387(10) ?
C36 H36 . 0.95 ?
C37 H37 . 0.95 ?
Cl3 C38 . 1.759(8) ?
Cl4 C38 . 1.743(10) ?
C38 H38A . 0.99 ?
C38 H38B . 0.99 ?
Cl5 C39 . 1.744(9) ?
Cl6 C39 . 1.762(8) ?
C39 H39A . 0.99 ?
C39 H39B . 0.99 ?
Cl7 C40 . 1.770(8) ?
Cl8 C40 . 1.766(7) ?
C40 H40A . 0.99 ?
C40 H40B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Au1 Cl2 . . 178.75(18) ?
C3 Sb1 C21 . . 102.8(2) ?
C3 Sb1 C1 . . 82.1(2) ?
C21 Sb1 C1 . . 81.3(2) ?
C3 Sb1 Cl1 . . 88.03(17) ?
C21 Sb1 Cl1 . . 88.77(17) ?
C1 Sb1 Cl1 . . 164.01(16) ?
C1 P1 C14 . . 115.1(3) ?
C1 P1 C2 . . 105.5(3) ?
C14 P1 C2 . . 106.2(3) ?
C1 P1 C8 . . 118.9(3) ?
C14 P1 C8 . . 104.4(3) ?
C2 P1 C8 . . 105.7(3) ?
C1 P2 C32 . . 117.3(3) ?
C1 P2 C26 . . 111.2(3) ?
C32 P2 C26 . . 104.3(3) ?
C1 P2 C20 . . 104.9(3) ?
C32 P2 C20 . . 112.2(3) ?
C26 P2 C20 . . 106.6(3) ?
P1 C1 P2 . . 119.2(4) ?
P1 C1 Au1 . . 115.6(3) ?
P2 C1 Au1 . . 116.5(3) ?
P1 C1 Sb1 . . 104.8(3) ?
P2 C1 Sb1 . . 96.2(3) ?
Au1 C1 Sb1 . . 98.5(2) ?
C7 C2 C3 . . 121.2(6) ?
C7 C2 P1 . . 121.2(5) ?
C3 C2 P1 . . 117.6(5) ?
C4 C3 C2 . . 118.0(6) ?
C4 C3 Sb1 . . 121.5(5) ?
C2 C3 Sb1 . . 120.0(4) ?
C5 C4 C3 . . 120.6(6) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
C4 C5 C6 . . 120.7(6) ?
C4 C5 H5 . . 119.7 ?
C6 C5 H5 . . 119.7 ?
C7 C6 C5 . . 119.9(7) ?
C7 C6 H6 . . 120.1 ?
C5 C6 H6 . . 120.1 ?
C6 C7 C2 . . 119.7(6) ?
C6 C7 H7 . . 120.2 ?
C2 C7 H7 . . 120.2 ?
C9 C8 C13 . . 118.7(6) ?
C9 C8 P1 . . 121.4(5) ?
C13 C8 P1 . . 118.9(5) ?
C8 C9 C10 . . 119.8(7) ?
C8 C9 H9 . . 120.1 ?
C10 C9 H9 . . 120.1 ?
C11 C10 C9 . . 120.6(7) ?
C11 C10 H10 . . 119.7 ?
C9 C10 H10 . . 119.7 ?
C10 C11 C12 . . 120.7(7) ?
C10 C11 H11 . . 119.6 ?
C12 C11 H11 . . 119.6 ?
C11 C12 C13 . . 119.0(7) ?
C11 C12 H12 . . 120.5 ?
C13 C12 H12 . . 120.5 ?
C12 C13 C8 . . 121.2(7) ?
C12 C13 H13 . . 119.4 ?
C8 C13 H13 . . 119.4 ?
C15 C14 C19 . . 118.5(6) ?
C15 C14 P1 . . 120.4(5) ?
C19 C14 P1 . . 121.1(5) ?
C16 C15 C14 . . 120.8(6) ?
C16 C15 H15 . . 119.6 ?
C14 C15 H15 . . 119.6 ?
C17 C16 C15 . . 119.9(7) ?
C17 C16 H16 . . 120.1 ?
C15 C16 H16 . . 120.1 ?
C16 C17 C18 . . 120.0(7) ?
C16 C17 H17 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C19 C18 C17 . . 119.9(7) ?
C19 C18 H18 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C18 C19 C14 . . 120.9(6) ?
C18 C19 H19 . . 119.6 ?
C14 C19 H19 . . 119.6 ?
C25 C20 C21 . . 121.1(6) ?
C25 C20 P2 . . 124.8(5) ?
C21 C20 P2 . . 114.1(5) ?
C22 C21 C20 . . 118.0(6) ?
C22 C21 Sb1 . . 125.0(5) ?
C20 C21 Sb1 . . 116.9(5) ?
C23 C22 C21 . . 121.0(6) ?
C23 C22 H22 . . 119.5 ?
C21 C22 H22 . . 119.5 ?
C22 C23 C24 . . 120.3(7) ?
C22 C23 H23 . . 119.8 ?
C24 C23 H23 . . 119.8 ?
C25 C24 C23 . . 119.6(7) ?
C25 C24 H24 . . 120.2 ?
C23 C24 H24 . . 120.2 ?
C20 C25 C24 . . 119.8(6) ?
C20 C25 H25 . . 120.1 ?
C24 C25 H25 . . 120.1 ?
C27 C26 C31 . . 118.9(6) ?
C27 C26 P2 . . 119.8(5) ?
C31 C26 P2 . . 121.3(5) ?
C28 C27 C26 . . 120.2(6) ?
C28 C27 H27 . . 119.9 ?
C26 C27 H27 . . 119.9 ?
C27 C28 C29 . . 120.1(7) ?
C27 C28 H28 . . 120.0 ?
C29 C28 H28 . . 120.0 ?
C30 C29 C28 . . 120.3(7) ?
C30 C29 H29 . . 119.9 ?
C28 C29 H29 . . 119.9 ?
C29 C30 C31 . . 120.1(7) ?
C29 C30 H30 . . 119.9 ?
C31 C30 H30 . . 119.9 ?
C30 C31 C26 . . 120.4(6) ?
C30 C31 H31 . . 119.8 ?
C26 C31 H31 . . 119.8 ?
C33 C32 C37 . . 119.2(6) ?
C33 C32 P2 . . 120.4(5) ?
C37 C32 P2 . . 120.3(5) ?
C34 C33 C32 . . 120.1(7) ?
C34 C33 H33 . . 120.0 ?
C32 C33 H33 . . 120.0 ?
C33 C34 C35 . . 120.2(7) ?
C33 C34 H34 . . 119.9 ?
C35 C34 H34 . . 119.9 ?
C34 C35 C36 . . 121.2(7) ?
C34 C35 H35 . . 119.4 ?
C36 C35 H35 . . 119.4 ?
C35 C36 C37 . . 118.9(7) ?
C35 C36 H36 . . 120.5 ?
C37 C36 H36 . . 120.5 ?
C36 C37 C32 . . 120.3(7) ?
C36 C37 H37 . . 119.8 ?
C32 C37 H37 . . 119.8 ?
Cl4 C38 Cl3 . . 111.7(4) ?
Cl4 C38 H38A . . 109.3 ?
Cl3 C38 H38A . . 109.3 ?
Cl4 C38 H38B . . 109.3 ?
Cl3 C38 H38B . . 109.3 ?
H38A C38 H38B . . 107.9 ?
Cl5 C39 Cl6 . . 111.7(5) ?
Cl5 C39 H39A . . 109.3 ?
Cl6 C39 H39A . . 109.3 ?
Cl5 C39 H39B . . 109.3 ?
Cl6 C39 H39B . . 109.3 ?
H39A C39 H39B . . 107.9 ?
Cl8 C40 Cl7 . . 111.1(4) ?
Cl8 C40 H40A . . 109.4 ?
Cl7 C40 H40A . . 109.4 ?
Cl8 C40 H40B . . 109.4 ?
Cl7 C40 H40B . . 109.4 ?
H40A C40 H40B . . 108.0 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C14 P1 C1 P2 . . . . -20.8(5) ?
C2 P1 C1 P2 . . . . -137.5(4) ?
C8 P1 C1 P2 . . . . 104.1(4) ?
C14 P1 C1 Au1 . . . . -167.5(3) ?
C2 P1 C1 Au1 . . . . 75.8(4) ?
C8 P1 C1 Au1 . . . . -42.6(4) ?
C14 P1 C1 Sb1 . . . . 85.2(3) ?
C2 P1 C1 Sb1 . . . . -31.5(4) ?
C8 P1 C1 Sb1 . . . . -149.9(3) ?
C32 P2 C1 P1 . . . . -63.9(5) ?
C26 P2 C1 P1 . . . . 176.2(4) ?
C20 P2 C1 P1 . . . . 61.4(5) ?
C32 P2 C1 Au1 . . . . 82.5(4) ?
C26 P2 C1 Au1 . . . . -37.4(4) ?
C20 P2 C1 Au1 . . . . -152.2(3) ?
C32 P2 C1 Sb1 . . . . -174.8(3) ?
C26 P2 C1 Sb1 . . . . 65.4(3) ?
C20 P2 C1 Sb1 . . . . -49.5(3) ?
C1 P1 C2 C7 . . . . -151.2(6) ?
C14 P1 C2 C7 . . . . 86.2(6) ?
C8 P1 C2 C7 . . . . -24.4(7) ?
C1 P1 C2 C3 . . . . 30.2(6) ?
C14 P1 C2 C3 . . . . -92.3(6) ?
C8 P1 C2 C3 . . . . 157.1(5) ?
C7 C2 C3 C4 . . . . -0.8(10) ?
P1 C2 C3 C4 . . . . 177.7(5) ?
C7 C2 C3 Sb1 . . . . 170.6(5) ?
P1 C2 C3 Sb1 . . . . -10.9(7) ?
C2 C3 C4 C5 . . . . -0.1(10) ?
Sb1 C3 C4 C5 . . . . -171.4(5) ?
C3 C4 C5 C6 . . . . 1.0(10) ?
C4 C5 C6 C7 . . . . -1.0(11) ?
C5 C6 C7 C2 . . . . 0.1(11) ?
C3 C2 C7 C6 . . . . 0.8(11) ?
P1 C2 C7 C6 . . . . -177.6(6) ?
C1 P1 C8 C9 . . . . 35.9(7) ?
C14 P1 C8 C9 . . . . 165.9(6) ?
C2 P1 C8 C9 . . . . -82.3(6) ?
C1 P1 C8 C13 . . . . -155.5(5) ?
C14 P1 C8 C13 . . . . -25.5(6) ?
C2 P1 C8 C13 . . . . 86.3(6) ?
C13 C8 C9 C10 . . . . 1.7(10) ?
P1 C8 C9 C10 . . . . 170.4(6) ?
C8 C9 C10 C11 . . . . -0.1(11) ?
C9 C10 C11 C12 . . . . -1.1(12) ?
C10 C11 C12 C13 . . . . 0.7(11) ?
C11 C12 C13 C8 . . . . 0.9(11) ?
C9 C8 C13 C12 . . . . -2.1(10) ?
P1 C8 C13 C12 . . . . -171.0(5) ?
C1 P1 C14 C15 . . . . 82.4(6) ?
C2 P1 C14 C15 . . . . -161.3(5) ?
C8 P1 C14 C15 . . . . -49.8(6) ?
C1 P1 C14 C19 . . . . -97.1(6) ?
C2 P1 C14 C19 . . . . 19.3(6) ?
C8 P1 C14 C19 . . . . 130.7(5) ?
C19 C14 C15 C16 . . . . 0.6(10) ?
P1 C14 C15 C16 . . . . -178.8(5) ?
C14 C15 C16 C17 . . . . -0.9(10) ?
C15 C16 C17 C18 . . . . 0.8(11) ?
C16 C17 C18 C19 . . . . -0.5(11) ?
C17 C18 C19 C14 . . . . 0.3(10) ?
C15 C14 C19 C18 . . . . -0.3(10) ?
P1 C14 C19 C18 . . . . 179.1(5) ?
C1 P2 C20 C25 . . . . -141.7(6) ?
C32 P2 C20 C25 . . . . -13.3(7) ?
C26 P2 C20 C25 . . . . 100.3(6) ?
C1 P2 C20 C21 . . . . 38.4(5) ?
C32 P2 C20 C21 . . . . 166.8(5) ?
C26 P2 C20 C21 . . . . -79.6(5) ?
C25 C20 C21 C22 . . . . -1.7(9) ?
P2 C20 C21 C22 . . . . 178.2(5) ?
C25 C20 C21 Sb1 . . . . 179.6(5) ?
P2 C20 C21 Sb1 . . . . -0.5(6) ?
C20 C21 C22 C23 . . . . 2.4(10) ?
Sb1 C21 C22 C23 . . . . -179.0(5) ?
C21 C22 C23 C24 . . . . -1.1(10) ?
C22 C23 C24 C25 . . . . -0.9(10) ?
C21 C20 C25 C24 . . . . -0.2(10) ?
P2 C20 C25 C24 . . . . 179.8(5) ?
C23 C24 C25 C20 . . . . 1.5(10) ?
C1 P2 C26 C27 . . . . 71.1(6) ?
C32 P2 C26 C27 . . . . -56.2(6) ?
C20 P2 C26 C27 . . . . -175.1(5) ?
C1 P2 C26 C31 . . . . -111.3(5) ?
C32 P2 C26 C31 . . . . 121.4(5) ?
C20 P2 C26 C31 . . . . 2.5(6) ?
C31 C26 C27 C28 . . . . 2.3(9) ?
P2 C26 C27 C28 . . . . 179.9(5) ?
C26 C27 C28 C29 . . . . -2.2(10) ?
C27 C28 C29 C30 . . . . 0.7(10) ?
C28 C29 C30 C31 . . . . 0.8(10) ?
C29 C30 C31 C26 . . . . -0.7(10) ?
C27 C26 C31 C30 . . . . -0.8(10) ?
P2 C26 C31 C30 . . . . -178.4(5) ?
C1 P2 C32 C33 . . . . 179.7(5) ?
C26 P2 C32 C33 . . . . -56.9(6) ?
C20 P2 C32 C33 . . . . 58.1(7) ?
C1 P2 C32 C37 . . . . -1.2(7) ?
C26 P2 C32 C37 . . . . 122.2(6) ?
C20 P2 C32 C37 . . . . -122.8(6) ?
C37 C32 C33 C34 . . . . 3.2(11) ?
P2 C32 C33 C34 . . . . -177.7(6) ?
C32 C33 C34 C35 . . . . -0.9(11) ?
C33 C34 C35 C36 . . . . -1.1(12) ?
C34 C35 C36 C37 . . . . 0.8(12) ?
C35 C36 C37 C32 . . . . 1.5(11) ?
C33 C32 C37 C36 . . . . -3.5(10) ?
P2 C32 C37 C36 . . . . 177.4(6) ?


