# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_as28vr
_database_code_depnum_ccdc_archive 'CCDC 2514934'
loop_
_audit_author_name
_audit_author_address
'Tyler A. Kerr'
;University of California, Los Angeles
United States of America
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V154 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C10 H26 B20 Cl2 Sb2'
_chemical_formula_moiety         'C4 H20 B20 Cl2 Sb2, C6 H6'
_chemical_formula_weight         676.91
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   6.8546(19)
_cell_length_b                   10.786(3)
_cell_length_c                   17.373(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1284.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1071
_cell_measurement_theta_min      2.222
_cell_measurement_theta_max      24.502
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    2.314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6335
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.810
_shelx_estimated_absorpt_T_max   0.944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Triumph
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_diffrn_radiation_probe          X-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              K780
_diffrn_source_voltage           50
_diffrn_source_current           30
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker Apex-II CCD'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 three-axis goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            7613
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_theta_min         2.223
_diffrn_reflns_theta_max         25.012
_diffrn_reflns_theta_full        25.012
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1179
_reflns_number_gt                816
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       
'Bruker BIS 2013.12.0.0/01-Nov-2013 and APEX2_2014.9-0'
_computing_cell_refinement       'SAINT V8.41'
_computing_data_reduction        'SAINT V8.41'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXle (Hübschle 2011)'
_computing_publication_material  ?
_refine_special_details          
;All non-hydrogen atoms were refined as anisotropic ellipsoids. Full molecule 
disorder was identified in a ratio of ~3:1. Distance restraints were placed on 
the benzene C-C bonds, and ADPs were restrained to similar values. The ADPs of 
the minor part were restrained to similar values. The bond lengths and angles 
were restrained to similar values using a SAME command. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0983P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1179
_refine_ls_number_parameters     163
_refine_ls_number_restraints     294
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1596
_refine_ls_wR_factor_gt          0.1445
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.167
_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'
Cl Cl 0.1484 0.1585 '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'

_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_
_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 0.4396(4) 0.69840(10) 0.500000 0.0217(5) Uani 0.755(6) 2 d DS T P A 1
Cl1 Cl 0.1001(5) 0.7046(4) 0.500000 0.0341(12) Uani 0.755(6) 2 d DS T P A 1
C1 C 0.4647(14) 0.5724(9) 0.4001(5) 0.018(2) Uani 0.755(6) 1 d D . P A 1
B1 B 0.561(2) 0.6475(10) 0.3238(6) 0.023(3) Uani 0.755(6) 1 d D . P A 1
H1 H 0.600543 0.748333 0.323887 0.028 Uiso 0.755(6) 1 calc R U P A 1
B2 B 0.3154(18) 0.5964(12) 0.3249(6) 0.024(2) Uani 0.755(6) 1 d D . P A 1
H2 H 0.189757 0.662693 0.325679 0.028 Uiso 0.755(6) 1 calc R U P A 1
B3 B 0.2990(15) 0.4622(13) 0.3746(8) 0.023(3) Uani 0.755(6) 1 d D . P A 1
H3 H 0.167277 0.437435 0.409475 0.028 Uiso 0.755(6) 1 calc R U P A 1
B4 B 0.3007(16) 0.4614(13) 0.2756(7) 0.024(3) Uani 0.755(6) 1 d D . P A 1
H4 H 0.166711 0.435717 0.242340 0.029 Uiso 0.755(6) 1 calc R U P A 1
B5 B 0.4647(17) 0.5780(12) 0.2432(6) 0.018(3) Uani 0.755(6) 1 d D . P A 1
H5 H 0.442417 0.631226 0.188521 0.022 Uiso 0.755(6) 1 calc R U P A 1
C2 C 0.500000 1.000000 0.5782(9) 0.018(4) Uani 0.755(6) 2 d DS TU P A 1
H2C H 0.500000 1.000000 0.632879 0.021 Uiso 0.755(6) 2 calc R U P A 1
C3 C 0.6723(17) 0.9963(11) 0.5393(4) 0.024(3) Uani 0.755(6) 1 d D U P A 1
H3C H 0.792114 0.993702 0.566700 0.029 Uiso 0.755(6) 1 calc R U P A 1
Sb1B Sb 0.5608(13) 0.6977(4) 0.500000 0.0350(18) Uani 0.245(6) 2 d DS TU P A 2
Cl1B Cl 0.8970(17) 0.7080(14) 0.500000 0.049(4) Uani 0.245(6) 2 d DS TU P A 2
C1B C 0.523(4) 0.568(2) 0.4021(11) 0.025(4) Uani 0.245(6) 1 d D U P A 2
B1B B 0.672(4) 0.597(3) 0.3281(16) 0.023(4) Uani 0.245(6) 1 d D U P A 2
H1B H 0.788509 0.669139 0.332476 0.028 Uiso 0.245(6) 1 calc R U P A 2
B2B B 0.420(5) 0.637(2) 0.3250(13) 0.023(4) Uani 0.245(6) 1 d D U P A 2
H2B H 0.366818 0.735398 0.324988 0.028 Uiso 0.245(6) 1 calc R U P A 2
B3B B 0.292(4) 0.528(3) 0.3723(15) 0.023(4) Uani 0.245(6) 1 d D U P A 2
H3B H 0.153370 0.546726 0.404199 0.028 Uiso 0.245(6) 1 calc R U P A 2
B4B B 0.300(4) 0.530(3) 0.2738(15) 0.022(4) Uani 0.245(6) 1 d D U P A 2
H4B H 0.168344 0.550786 0.237818 0.027 Uiso 0.245(6) 1 calc R U P A 2
B5B B 0.539(4) 0.571(4) 0.2455(13) 0.023(5) Uani 0.245(6) 1 d D U P A 2
H5B H 0.572213 0.622998 0.191173 0.028 Uiso 0.245(6) 1 calc R U P A 2
C2B C 0.5984(14) 0.994(4) 0.566(2) 0.027(10) Uani 0.245(6) 1 d D U P A 2
H2D H 0.664722 0.985501 0.613703 0.032 Uiso 0.245(6) 1 calc R U P A 2
C3B C 0.703(7) 0.996(7) 0.500000 0.027(11) Uani 0.245(6) 2 d DS TU P A 2
H3D H 0.841752 0.997889 0.500000 0.032 Uiso 0.245(6) 2 calc R U P A 2


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 C1 2.211(9) . ?
Sb1 C1 2.211(9) 6_556 ?
Sb1 Cl1 2.328(4) . ?
C1 C1 1.635(18) 2_665 ?
C1 B2 1.679(13) . ?
C1 B1 1.689(14) . ?
C1 B3 1.702(14) . ?
C1 B3 1.720(14) 2_665 ?
B1 B5 1.721(15) . ?
B1 B4 1.725(17) 2_665 ?
B1 B3 1.759(17) 2_665 ?
B1 B2 1.774(18) . ?
B2 B3 1.688(17) . ?
B2 B4 1.691(17) . ?
B2 B5 1.761(15) . ?
B3 B4 1.719(17) . ?
B4 B5 1.756(15) 2_665 ?
B4 B5 1.779(17) . ?
B5 B5 1.75(2) 2_665 ?
C2 C3 1.361(10) 2_675 ?
C2 C3 1.361(10) . ?
C3 C3 1.364(13) 6_556 ?
Sb1B C1B 2.217(18) 6_556 ?
Sb1B C1B 2.217(18) . ?
Sb1B Cl1B 2.307(13) . ?
C1B C1B 1.50(5) 2_665 ?
C1B B1B 1.67(2) . ?
C1B B2B 1.69(2) . ?
C1B B3B 1.72(5) 2_665 ?
C1B B3B 1.72(2) . ?
B1B B3B 1.57(4) 2_665 ?
B1B B4B 1.67(4) 2_665 ?
B1B B5B 1.72(2) . ?
B1B B2B 1.78(3) . ?
B2B B4B 1.68(2) . ?
B2B B3B 1.68(2) . ?
B2B B5B 1.76(2) . ?
B3B B4B 1.71(2) . ?
B4B B5B 1.62(5) 2_665 ?
B4B B5B 1.77(2) . ?
B5B B5B 1.63(8) 2_665 ?
C2B C3B 1.354(14) . ?
C2B C2B 1.354(18) 2_675 ?

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 C1 103.4(5) . 6_556 ?
C1 Sb1 Cl1 95.5(3) . . ?
C1 Sb1 Cl1 95.5(3) 6_556 . ?
C1 C1 B2 109.1(7) 2_665 . ?
C1 C1 B1 110.0(7) 2_665 . ?
B2 C1 B1 63.6(7) . . ?
C1 C1 B3 62.0(7) 2_665 . ?
B2 C1 B3 59.9(7) . . ?
B1 C1 B3 113.1(8) . . ?
C1 C1 B3 60.9(7) 2_665 2_665 ?
B2 C1 B3 114.0(8) . 2_665 ?
B1 C1 B3 62.1(7) . 2_665 ?
B3 C1 B3 114.2(7) . 2_665 ?
C1 C1 Sb1 127.6(3) 2_665 . ?
B2 C1 Sb1 118.0(6) . . ?
B1 C1 Sb1 110.6(6) . . ?
B3 C1 Sb1 125.5(7) . . ?
B3 C1 Sb1 114.1(7) 2_665 . ?
C1 B1 B5 106.2(8) . . ?
C1 B1 B4 105.6(8) . 2_665 ?
B5 B1 B4 61.3(6) . 2_665 ?
C1 B1 B3 59.8(6) . 2_665 ?
B5 B1 B3 108.9(8) . 2_665 ?
B4 B1 B3 59.1(7) 2_665 2_665 ?
C1 B1 B2 58.0(6) . . ?
B5 B1 B2 60.5(7) . . ?
B4 B1 B2 108.3(8) 2_665 . ?
B3 B1 B2 107.6(7) 2_665 . ?
C1 B2 B3 60.7(6) . . ?
C1 B2 B4 107.3(8) . . ?
B3 B2 B4 61.1(7) . . ?
C1 B2 B5 104.8(8) . . ?
B3 B2 B5 110.8(8) . . ?
B4 B2 B5 62.0(7) . . ?
C1 B2 B1 58.5(6) . . ?
B3 B2 B1 109.6(8) . . ?
B4 B2 B1 108.6(8) . . ?
B5 B2 B1 58.3(6) . . ?
B2 B3 C1 59.4(7) . . ?
B2 B3 B4 59.5(7) . . ?
C1 B3 B4 105.0(8) . . ?
B2 B3 C1 104.8(8) . 2_665 ?
C1 B3 C1 57.1(7) . 2_665 ?
B4 B3 C1 104.5(8) . 2_665 ?
B2 B3 B1 106.5(8) . 2_665 ?
C1 B3 B1 103.7(8) . 2_665 ?
B4 B3 B1 59.4(7) . 2_665 ?
C1 B3 B1 58.1(6) 2_665 2_665 ?
B2 B4 B3 59.3(7) . . ?
B2 B4 B1 107.9(8) . 2_665 ?
B3 B4 B1 61.4(7) . 2_665 ?
B2 B4 B5 108.4(10) . 2_665 ?
B3 B4 B5 109.2(8) . 2_665 ?
B1 B4 B5 59.3(6) 2_665 2_665 ?
B2 B4 B5 60.9(7) . . ?
B3 B4 B5 108.5(8) . . ?
B1 B4 B5 106.8(8) 2_665 . ?
B5 B4 B5 59.4(8) 2_665 . ?
B1 B5 B5 108.2(7) . 2_665 ?
B1 B5 B4 59.5(7) . 2_665 ?
B5 B5 B4 60.9(7) 2_665 2_665 ?
B1 B5 B2 61.3(7) . . ?
B5 B5 B2 105.6(8) 2_665 . ?
B4 B5 B2 107.5(7) 2_665 . ?
B1 B5 B4 107.1(8) . . ?
B5 B5 B4 59.7(8) 2_665 . ?
B4 B5 B4 107.8(9) 2_665 . ?
B2 B5 B4 57.1(7) . . ?
C3 C2 C3 120.4(15) 2_675 . ?
C2 C3 C3 119.8(7) . 6_556 ?
C1B Sb1B C1B 100.1(14) 6_556 . ?
C1B Sb1B Cl1B 98.5(7) 6_556 . ?
C1B Sb1B Cl1B 98.5(7) . . ?
C1B C1B B1B 108(2) 2_665 . ?
C1B C1B B2B 110.1(15) 2_665 . ?
B1B C1B B2B 64.0(11) . . ?
C1B C1B B3B 64(2) 2_665 . ?
B1B C1B B3B 112.1(13) . . ?
B2B C1B B3B 59.1(11) . . ?
B3B C1B B3B 115.9(18) 2_665 . ?
C1B C1B Sb1B 129.9(7) 2_665 . ?
B1B C1B Sb1B 113.6(15) . . ?
B2B C1B Sb1B 112.2(16) . . ?
B3B C1B Sb1B 121.7(15) 2_665 . ?
B3B C1B Sb1B 119.8(16) . . ?
B3B B1B C1B 64(2) 2_665 . ?
B3B B1B B5B 111(2) 2_665 . ?
C1B B1B B5B 106.9(13) . . ?
B4B B1B B5B 57.2(19) 2_665 . ?
B3B B1B B2B 112(2) 2_665 . ?
C1B B1B B2B 58.5(10) . . ?
B4B B1B B2B 107(2) 2_665 . ?
B5B B1B B2B 60.2(11) . . ?
B4B B2B B3B 61.4(11) . . ?
B4B B2B C1B 108.7(15) . . ?
B3B B2B C1B 61.3(10) . . ?
B4B B2B B5B 62.2(10) . . ?
B3B B2B B5B 110.1(17) . . ?
C1B B2B B5B 104.4(16) . . ?
B4B B2B B1B 108.9(15) . . ?
B3B B2B B1B 108.5(15) . . ?
C1B B2B B1B 57.4(10) . . ?
B5B B2B B1B 58.1(10) . . ?
B1B B3B B2B 106(2) 2_665 . ?
B1B B3B B4B 61.0(18) 2_665 . ?
B2B B3B B4B 59.2(11) . . ?
B1B B3B C1B 103(2) 2_665 . ?
B2B B3B C1B 59.6(10) . . ?
B4B B3B C1B 105.7(13) . . ?
C1B B3B C1B 52(2) 2_665 . ?
B5B B4B B2B 107(2) 2_665 . ?
B1B B4B B2B 102.0(18) 2_665 . ?
B5B B4B B3B 108(2) 2_665 . ?
B1B B4B B3B 55.3(17) 2_665 . ?
B2B B4B B3B 59.5(11) . . ?
B5B B4B B5B 57(3) 2_665 . ?
B1B B4B B5B 105(2) 2_665 . ?
B2B B4B B5B 61.1(11) . . ?
B3B B4B B5B 107.9(13) . . ?
B4B B5B B5B 66(3) 2_665 2_665 ?
B4B B5B B1B 59.9(19) 2_665 . ?
B5B B5B B1B 109(2) 2_665 . ?
B4B B5B B2B 110.6(18) 2_665 . ?
B5B B5B B2B 103.1(17) 2_665 . ?
B1B B5B B2B 61.7(11) . . ?
B4B B5B B4B 112(3) 2_665 . ?
B5B B5B B4B 57(2) 2_665 . ?
B1B B5B B4B 107.3(13) . . ?
B2B B5B B4B 56.7(11) . . ?
C2B C3B C2B 116(5) 6_556 . ?

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
C1 C1 B1 B5 63.9(11) 2_665 . . . ?
B2 C1 B1 B5 -38.1(8) . . . . ?
B3 C1 B1 B5 -3.3(12) . . . . ?
B3 C1 B1 B5 102.8(9) 2_665 . . . ?
Sb1 C1 B1 B5 -150.0(7) . . . . ?
C1 C1 B1 B4 -0.1(12) 2_665 . . 2_665 ?
B2 C1 B1 B4 -102.1(8) . . . 2_665 ?
B3 C1 B1 B4 -67.3(11) . . . 2_665 ?
B3 C1 B1 B4 38.8(8) 2_665 . . 2_665 ?
Sb1 C1 B1 B4 146.0(7) . . . 2_665 ?
C1 C1 B1 B3 -38.9(8) 2_665 . . 2_665 ?
B2 C1 B1 B3 -140.9(8) . . . 2_665 ?
B3 C1 B1 B3 -106.1(8) . . . 2_665 ?
Sb1 C1 B1 B3 107.2(7) . . . 2_665 ?
C1 C1 B1 B2 102.0(9) 2_665 . . . ?
B3 C1 B1 B2 34.8(8) . . . . ?
B3 C1 B1 B2 140.9(8) 2_665 . . . ?
Sb1 C1 B1 B2 -111.9(7) . . . . ?
C1 C1 B2 B3 39.2(8) 2_665 . . . ?
B1 C1 B2 B3 142.6(8) . . . . ?
B3 C1 B2 B3 105.1(8) 2_665 . . . ?
Sb1 C1 B2 B3 -116.9(8) . . . . ?
C1 C1 B2 B4 -1.8(12) 2_665 . . . ?
B1 C1 B2 B4 101.6(9) . . . . ?
B3 C1 B2 B4 -41.0(8) . . . . ?
B3 C1 B2 B4 64.1(11) 2_665 . . . ?
Sb1 C1 B2 B4 -158.0(7) . . . . ?
C1 C1 B2 B5 -66.6(12) 2_665 . . . ?
B1 C1 B2 B5 36.8(8) . . . . ?
B3 C1 B2 B5 -105.8(9) . . . . ?
B3 C1 B2 B5 -0.7(12) 2_665 . . . ?
Sb1 C1 B2 B5 137.2(7) . . . . ?
C1 C1 B2 B1 -103.4(9) 2_665 . . . ?
B3 C1 B2 B1 -142.6(8) . . . . ?
B3 C1 B2 B1 -37.6(9) 2_665 . . . ?
Sb1 C1 B2 B1 100.4(8) . . . . ?
B5 B1 B2 C1 137.1(9) . . . . ?
B4 B1 B2 C1 97.3(9) 2_665 . . . ?
B3 B1 B2 C1 34.9(7) 2_665 . . . ?
C1 B1 B2 B3 -34.2(8) . . . . ?
B5 B1 B2 B3 102.9(9) . . . . ?
B4 B1 B2 B3 63.1(11) 2_665 . . . ?
B3 B1 B2 B3 0.7(11) 2_665 . . . ?
C1 B1 B2 B4 -99.3(9) . . . . ?
B5 B1 B2 B4 37.8(8) . . . . ?
B4 B1 B2 B4 -2.0(11) 2_665 . . . ?
B3 B1 B2 B4 -64.5(11) 2_665 . . . ?
C1 B1 B2 B5 -137.1(9) . . . . ?
B4 B1 B2 B5 -39.7(8) 2_665 . . . ?
B3 B1 B2 B5 -102.2(9) 2_665 . . . ?
B4 B2 B3 C1 134.3(8) . . . . ?
B5 B2 B3 C1 95.8(9) . . . . ?
B1 B2 B3 C1 33.3(8) . . . . ?
C1 B2 B3 B4 -134.3(8) . . . . ?
B5 B2 B3 B4 -38.5(8) . . . . ?
B1 B2 B3 B4 -101.0(8) . . . . ?
C1 B2 B3 C1 -36.0(6) . . . 2_665 ?
B4 B2 B3 C1 98.3(9) . . . 2_665 ?
B5 B2 B3 C1 59.8(11) . . . 2_665 ?
B1 B2 B3 C1 -2.7(11) . . . 2_665 ?
C1 B2 B3 B1 -96.5(8) . . . 2_665 ?
B4 B2 B3 B1 37.9(8) . . . 2_665 ?
B5 B2 B3 B1 -0.7(11) . . . 2_665 ?
B1 B2 B3 B1 -63.2(10) . . . 2_665 ?
C1 C1 B3 B2 -137.4(7) 2_665 . . . ?
B1 C1 B3 B2 -36.2(8) . . . . ?
B3 C1 B3 B2 -104.8(8) 2_665 . . . ?
Sb1 C1 B3 B2 104.6(8) . . . . ?
C1 C1 B3 B4 -97.7(7) 2_665 . . . ?
B2 C1 B3 B4 39.7(7) . . . . ?
B1 C1 B3 B4 3.5(11) . . . . ?
B3 C1 B3 B4 -65.1(10) 2_665 . . . ?
Sb1 C1 B3 B4 144.3(7) . . . . ?
B2 C1 B3 C1 137.4(7) . . . 2_665 ?
B1 C1 B3 C1 101.2(8) . . . 2_665 ?
B3 C1 B3 C1 32.7(10) 2_665 . . 2_665 ?
Sb1 C1 B3 C1 -118.0(5) . . . 2_665 ?
C1 C1 B3 B1 -36.2(6) 2_665 . . 2_665 ?
B2 C1 B3 B1 101.2(9) . . . 2_665 ?
B1 C1 B3 B1 65.0(11) . . . 2_665 ?
B3 C1 B3 B1 -3.5(13) 2_665 . . 2_665 ?
Sb1 C1 B3 B1 -154.2(6) . . . 2_665 ?
C1 B2 B4 B3 40.8(7) . . . . ?
B5 B2 B4 B3 138.7(8) . . . . ?
B1 B2 B4 B3 102.6(8) . . . . ?
C1 B2 B4 B1 1.7(11) . . . 2_665 ?
B3 B2 B4 B1 -39.1(8) . . . 2_665 ?
B5 B2 B4 B1 99.6(9) . . . 2_665 ?
B1 B2 B4 B1 63.5(10) . . . 2_665 ?
C1 B2 B4 B5 -61.0(11) . . . 2_665 ?
B3 B2 B4 B5 -101.8(9) . . . 2_665 ?
B5 B2 B4 B5 36.9(7) . . . 2_665 ?
B1 B2 B4 B5 0.8(11) . . . 2_665 ?
C1 B2 B4 B5 -97.9(9) . . . . ?
B3 B2 B4 B5 -138.7(8) . . . . ?
B1 B2 B4 B5 -36.1(8) . . . . ?
C1 B3 B4 B2 -39.6(7) . . . . ?
C1 B3 B4 B2 -98.8(9) 2_665 . . . ?
B1 B3 B4 B2 -136.9(9) 2_665 . . . ?
B2 B3 B4 B1 136.9(9) . . . 2_665 ?
C1 B3 B4 B1 97.3(8) . . . 2_665 ?
C1 B3 B4 B1 38.1(8) 2_665 . . 2_665 ?
B2 B3 B4 B5 100.5(11) . . . 2_665 ?
C1 B3 B4 B5 60.9(11) . . . 2_665 ?
C1 B3 B4 B5 1.7(12) 2_665 . . 2_665 ?
B1 B3 B4 B5 -36.4(9) 2_665 . . 2_665 ?
B2 B3 B4 B5 37.4(8) . . . . ?
C1 B3 B4 B5 -2.2(10) . . . . ?
C1 B3 B4 B5 -61.4(11) 2_665 . . . ?
B1 B3 B4 B5 -99.5(9) 2_665 . . . ?
C1 B1 B5 B5 -61.2(12) . . . 2_665 ?
B4 B1 B5 B5 38.1(8) 2_665 . . 2_665 ?
B3 B1 B5 B5 1.8(13) 2_665 . . 2_665 ?
B2 B1 B5 B5 -98.2(10) . . . 2_665 ?
C1 B1 B5 B4 -99.3(9) . . . 2_665 ?
B3 B1 B5 B4 -36.2(9) 2_665 . . 2_665 ?
B2 B1 B5 B4 -136.2(9) . . . 2_665 ?
C1 B1 B5 B2 37.0(8) . . . . ?
B4 B1 B5 B2 136.2(9) 2_665 . . . ?
B3 B1 B5 B2 100.0(9) 2_665 . . . ?
C1 B1 B5 B4 1.7(11) . . . . ?
B4 B1 B5 B4 101.0(9) 2_665 . . . ?
B3 B1 B5 B4 64.7(11) 2_665 . . . ?
B2 B1 B5 B4 -35.2(8) . . . . ?
C1 B2 B5 B1 -36.9(8) . . . . ?
B3 B2 B5 B1 -100.8(10) . . . . ?
B4 B2 B5 B1 -138.9(9) . . . . ?
C1 B2 B5 B5 65.6(12) . . . 2_665 ?
B3 B2 B5 B5 1.7(13) . . . 2_665 ?
B4 B2 B5 B5 -36.4(9) . . . 2_665 ?
B1 B2 B5 B5 102.5(9) . . . 2_665 ?
C1 B2 B5 B4 1.8(12) . . . 2_665 ?
B3 B2 B5 B4 -62.1(12) . . . 2_665 ?
B4 B2 B5 B4 -100.2(9) . . . 2_665 ?
B1 B2 B5 B4 38.7(8) . . . 2_665 ?
C1 B2 B5 B4 102.0(9) . . . . ?
B3 B2 B5 B4 38.2(8) . . . . ?
B1 B2 B5 B4 138.9(9) . . . . ?
B2 B4 B5 B1 37.1(8) . . . . ?
B3 B4 B5 B1 0.3(11) . . . . ?
B1 B4 B5 B1 -64.5(12) 2_665 . . . ?
B5 B4 B5 B1 -101.5(9) 2_665 . . . ?
B2 B4 B5 B5 138.5(7) . . . 2_665 ?
B3 B4 B5 B5 101.8(8) . . . 2_665 ?
B1 B4 B5 B5 37.0(6) 2_665 . . 2_665 ?
B2 B4 B5 B4 99.7(8) . . . 2_665 ?
B3 B4 B5 B4 63.0(9) . . . 2_665 ?
B1 B4 B5 B4 -1.8(12) 2_665 . . 2_665 ?
B5 B4 B5 B4 -38.8(10) 2_665 . . 2_665 ?
B3 B4 B5 B2 -36.7(7) . . . . ?
B1 B4 B5 B2 -101.5(9) 2_665 . . . ?
B5 B4 B5 B2 -138.5(7) 2_665 . . . ?
C3 C2 C3 C3 0.000(3) 2_675 . . 6_556 ?
C1B C1B B1B B3B -38(2) 2_665 . . 2_665 ?
B2B C1B B1B B3B -142.4(18) . . . 2_665 ?
B3B C1B B1B B3B -107(2) . . . 2_665 ?
Sb1B C1B B1B B3B 113.3(18) . . . 2_665 ?
C1B C1B B1B B4B 6(3) 2_665 . . 2_665 ?
B2B C1B B1B B4B -98(2) . . . 2_665 ?
B3B C1B B1B B4B 44.5(18) 2_665 . . 2_665 ?
B3B C1B B1B B4B -63(3) . . . 2_665 ?
Sb1B C1B B1B B4B 158(2) . . . 2_665 ?
C1B C1B B1B B5B 67(3) 2_665 . . . ?
B2B C1B B1B B5B -37.3(19) . . . . ?
B3B C1B B1B B5B 105(3) 2_665 . . . ?
B3B C1B B1B B5B -2(3) . . . . ?
Sb1B C1B B1B B5B -142(2) . . . . ?
C1B C1B B1B B2B 104(2) 2_665 . . . ?
B3B C1B B1B B2B 142.4(18) 2_665 . . . ?
B3B C1B B1B B2B 35.4(18) . . . . ?
Sb1B C1B B1B B2B -104.3(18) . . . . ?
C1B C1B B2B B4B 0(3) 2_665 . . . ?
B1B C1B B2B B4B 100.9(17) . . . . ?
B3B C1B B2B B4B 69(2) 2_665 . . . ?
B3B C1B B2B B4B -40.3(16) . . . . ?
Sb1B C1B B2B B4B -152.7(16) . . . . ?
C1B C1B B2B B3B 40(2) 2_665 . . . ?
B1B C1B B2B B3B 141.2(19) . . . . ?
B3B C1B B2B B3B 109(2) 2_665 . . . ?
Sb1B C1B B2B B3B -112.4(17) . . . . ?
C1B C1B B2B B5B -65(3) 2_665 . . . ?
B1B C1B B2B B5B 35.9(16) . . . . ?
B3B C1B B2B B5B 4(2) 2_665 . . . ?
B3B C1B B2B B5B -105.4(17) . . . . ?
Sb1B C1B B2B B5B 142.3(16) . . . . ?
C1B C1B B2B B1B -101(3) 2_665 . . . ?
B3B C1B B2B B1B -32.1(18) 2_665 . . . ?
B3B C1B B2B B1B -141.2(19) . . . . ?
Sb1B C1B B2B B1B 106.4(17) . . . . ?
B3B B1B B2B B4B -64(2) 2_665 . . . ?
C1B B1B B2B B4B -100.6(17) . . . . ?
B4B B1B B2B B4B 4(2) 2_665 . . . ?
B5B B1B B2B B4B 37.5(18) . . . . ?
B3B B1B B2B B3B 1(2) 2_665 . . . ?
C1B B1B B2B B3B -35.4(15) . . . . ?
B4B B1B B2B B3B 69(2) 2_665 . . . ?
B5B B1B B2B B3B 102.7(19) . . . . ?
B3B B1B B2B C1B 36.2(17) 2_665 . . . ?
B4B B1B B2B C1B 104(2) 2_665 . . . ?
B5B B1B B2B C1B 138(2) . . . . ?
B3B B1B B2B B5B -102(2) 2_665 . . . ?
C1B B1B B2B B5B -138(2) . . . . ?
B4B B1B B2B B5B -33.9(19) 2_665 . . . ?
B4B B2B B3B B1B 40.4(19) . . . 2_665 ?
C1B B2B B3B B1B -95(2) . . . 2_665 ?
B5B B2B B3B B1B 1(2) . . . 2_665 ?
B1B B2B B3B B1B -61.4(19) . . . 2_665 ?
C1B B2B B3B B4B -135.7(19) . . . . ?
B5B B2B B3B B4B -39.9(17) . . . . ?
B1B B2B B3B B4B -101.9(16) . . . . ?
B4B B2B B3B C1B 103(2) . . . 2_665 ?
C1B B2B B3B C1B -32.6(15) . . . 2_665 ?
B5B B2B B3B C1B 63(2) . . . 2_665 ?
B1B B2B B3B C1B 1(2) . . . 2_665 ?
B4B B2B B3B C1B 135.7(19) . . . . ?
B5B B2B B3B C1B 95.8(17) . . . . ?
B1B B2B B3B C1B 33.8(15) . . . . ?
C1B C1B B3B B1B -35.9(16) 2_665 . . 2_665 ?
B1B C1B B3B B1B 64(3) . . . 2_665 ?
B2B C1B B3B B1B 101.6(19) . . . 2_665 ?
B3B C1B B3B B1B 3(3) 2_665 . . 2_665 ?
Sb1B C1B B3B B1B -158.8(17) . . . 2_665 ?
C1B C1B B3B B2B -137.6(16) 2_665 . . . ?
B1B C1B B3B B2B -37.4(18) . . . . ?
B3B C1B B3B B2B -98.3(18) 2_665 . . . ?
Sb1B C1B B3B B2B 99.5(18) . . . . ?
C1B C1B B3B B4B -99(2) 2_665 . . . ?
B1B C1B B3B B4B 1(3) . . . . ?
B2B C1B B3B B4B 38.6(17) . . . . ?
B3B C1B B3B B4B -60(2) 2_665 . . . ?
Sb1B C1B B3B B4B 138.1(19) . . . . ?
B1B C1B B3B C1B 100(2) . . . 2_665 ?
B2B C1B B3B C1B 137.6(16) . . . 2_665 ?
B3B C1B B3B C1B 39(2) 2_665 . . 2_665 ?
Sb1B C1B B3B C1B -122.9(13) . . . 2_665 ?
B3B B2B B4B B5B -102(2) . . . 2_665 ?
C1B B2B B4B B5B -61(2) . . . 2_665 ?
B5B B2B B4B B5B 35(2) . . . 2_665 ?
B1B B2B B4B B5B 0(2) . . . 2_665 ?
B3B B2B B4B B1B -36.7(19) . . . 2_665 ?
C1B B2B B4B B1B 4(2) . . . 2_665 ?
B5B B2B B4B B1B 100(2) . . . 2_665 ?
B1B B2B B4B B1B 64.6(19) . . . 2_665 ?
C1B B2B B4B B3B 40.3(16) . . . . ?
B5B B2B B4B B3B 137(2) . . . . ?
B1B B2B B4B B3B 101.3(15) . . . . ?
B3B B2B B4B B5B -137(2) . . . . ?
C1B B2B B4B B5B -96.8(18) . . . . ?
B1B B2B B4B B5B -35.8(18) . . . . ?
B1B B3B B4B B5B -35(2) 2_665 . . 2_665 ?
B2B B3B B4B B5B 99(3) . . . 2_665 ?
C1B B3B B4B B5B 6(3) 2_665 . . 2_665 ?
C1B B3B B4B B5B 60(3) . . . 2_665 ?
B2B B3B B4B B1B 135(2) . . . 2_665 ?
C1B B3B B4B B1B 41.8(17) 2_665 . . 2_665 ?
C1B B3B B4B B1B 96(3) . . . 2_665 ?
B1B B3B B4B B2B -135(2) 2_665 . . . ?
C1B B3B B4B B2B -93(2) 2_665 . . . ?
C1B B3B B4B B2B -38.8(17) . . . . ?
B1B B3B B4B B5B -96(3) 2_665 . . . ?
B2B B3B B4B B5B 39(2) . . . . ?
C1B B3B B4B B5B -54(3) 2_665 . . . ?
C1B B3B B4B B5B 0(3) . . . . ?
B3B B1B B5B B4B -36(2) 2_665 . . 2_665 ?
C1B B1B B5B B4B -104(2) . . . 2_665 ?
B2B B1B B5B B4B -141(2) . . . 2_665 ?
B3B B1B B5B B5B 9(3) 2_665 . . 2_665 ?
C1B B1B B5B B5B -58(3) . . . 2_665 ?
B4B B1B B5B B5B 46(3) 2_665 . . 2_665 ?
B2B B1B B5B B5B -95(2) . . . 2_665 ?
B3B B1B B5B B2B 104(2) 2_665 . . . ?
C1B B1B B5B B2B 36.6(18) . . . . ?
B4B B1B B5B B2B 141(2) 2_665 . . . ?
B3B B1B B5B B4B 70(3) 2_665 . . . ?
C1B B1B B5B B4B 2(3) . . . . ?
B4B B1B B5B B4B 106(3) 2_665 . . . ?
B2B B1B B5B B4B -34.8(19) . . . . ?
B4B B2B B5B B4B -104(3) . . . 2_665 ?
B3B B2B B5B B4B -64(3) . . . 2_665 ?
C1B B2B B5B B4B 0(3) . . . 2_665 ?
B1B B2B B5B B4B 36(2) . . . 2_665 ?
B4B B2B B5B B5B -35(2) . . . 2_665 ?
B3B B2B B5B B5B 5(3) . . . 2_665 ?
C1B B2B B5B B5B 69(2) . . . 2_665 ?
B1B B2B B5B B5B 105(3) . . . 2_665 ?
B4B B2B B5B B1B -139(2) . . . . ?
B3B B2B B5B B1B -99.8(17) . . . . ?
C1B B2B B5B B1B -35.5(16) . . . . ?
B3B B2B B5B B4B 39.5(18) . . . . ?
C1B B2B B5B B4B 103.8(17) . . . . ?
B1B B2B B5B B4B 139(2) . . . . ?
B5B B4B B5B B4B -38(2) 2_665 . . 2_665 ?
B1B B4B B5B B4B 5(3) 2_665 . . 2_665 ?
B2B B4B B5B B4B 100.8(18) . . . 2_665 ?
B3B B4B B5B B4B 63(3) . . . 2_665 ?
B1B B4B B5B B5B 43.0(17) 2_665 . . 2_665 ?
B2B B4B B5B B5B 138.8(17) . . . 2_665 ?
B3B B4B B5B B5B 101(2) . . . 2_665 ?
B5B B4B B5B B1B -102(3) 2_665 . . . ?
B1B B4B B5B B1B -59(3) 2_665 . . . ?
B2B B4B B5B B1B 37(2) . . . . ?
B3B B4B B5B B1B -1(3) . . . . ?
B5B B4B B5B B2B -138.8(17) 2_665 . . . ?
B1B B4B B5B B2B -96(2) 2_665 . . . ?
B3B B4B B5B B2B -38.0(19) . . . . ?
C2B C2B C3B C2B -7(12) 2_675 . . 6_556 ?

_vrf_PLAT088_as28vr              
;PROBLEM: Poor Data / Parameter Ratio ....................       7.23 Note  
RESPONSE: Full molecule disorder causes the poor ratio. 
;
####################################################################### 
# 
# 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_as119vr
_database_code_depnum_ccdc_archive 'CCDC 2514936'
loop_
_audit_author_name
_audit_author_address
'Tyler A. Kerr'
;University of California, Los Angeles
United States of America
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V154 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C26 H30 B10 Cl2 O Sb2'
_chemical_formula_moiety         'C26 H30 B10 Cl2 O Sb2'
_chemical_formula_weight         781.00
_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'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.465(3)
_cell_length_b                   15.988(3)
_cell_length_c                   15.958(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.726(5)
_cell_angle_gamma                90
_cell_volume                     3114.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1941
_cell_measurement_theta_min      2.285
_cell_measurement_theta_max      24.8905
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    1.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.019164
_exptl_absorpt_correction_T_max  0.045235
_exptl_absorpt_process_details   
;TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L., 
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.800
_shelx_estimated_absorpt_T_max   0.917
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Triumph
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_diffrn_radiation_probe          X-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              K780
_diffrn_source_voltage           50
_diffrn_source_current           30
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker Apex-II CCD'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 three-axis goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            14192
_diffrn_reflns_av_unetI/netI     0.1613
_diffrn_reflns_av_R_equivalents  0.1336
_diffrn_reflns_theta_min         1.822
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14192
_reflns_number_gt                7452
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       
'Bruker BIS 2021.1.0.5/14-Jul-2021 and APEX3_2019.11-0'
_computing_cell_refinement       'SAINT V8.41'
_computing_data_reduction        'SAINT V8.41'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXle (Hübschle 2011)'
_computing_publication_material  ?
_refine_special_details          
; Refined as a 2-component twin on unmerged HKLF5 data (BASF ~0.4). All non-
hydrogen atoms were refined as anisotropic ellipsoids without restraints or 
constraints. All hydrogen atoms were refined using a riding model. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14192
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1623
_refine_ls_R_factor_gt           0.0730
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.683
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_twin_special_details            
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  0.00418
_twin_individual_twin_matrix_12  0.00304
_twin_individual_twin_matrix_13  1.00077
_twin_individual_twin_matrix_21  0.99924
_twin_individual_twin_matrix_22  -0.03951
_twin_individual_twin_matrix_23  -0.01696
_twin_individual_twin_matrix_31  0.03663
_twin_individual_twin_matrix_32  0.99846
_twin_individual_twin_matrix_33  -0.00543

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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.21681(5) 0.41263(5) 0.13791(4) 0.02050(19) Uani 1 1 d . . . . .
Sb2 Sb 0.47869(5) 0.41250(5) 0.28463(4) 0.01961(19) Uani 1 1 d . . . . .
Cl1 Cl 0.0908(2) 0.36248(17) 0.00773(16) 0.0290(7) Uani 1 1 d . . . . .
Cl2 Cl 0.6609(2) 0.34990(17) 0.34177(15) 0.0274(6) Uani 1 1 d . . . . .
O1 O 0.3282(5) 0.4511(4) 0.2371(4) 0.0176(15) Uani 1 1 d . . . . .
C1 C 0.3225(9) 0.3070(6) 0.1292(6) 0.020(2) Uani 1 1 d . . . . .
C2 C 0.4442(9) 0.3050(6) 0.2001(6) 0.021(2) Uani 1 1 d . . . . .
C3 C 0.0975(9) 0.3983(6) 0.2141(6) 0.022(2) Uani 1 1 d . . . . .
C4 C -0.0133(9) 0.3902(6) 0.1791(7) 0.029(3) Uani 1 1 d . . . . .
H4 H -0.038471 0.387908 0.118773 0.034 Uiso 1 1 calc R U . . .
C5 C -0.0870(9) 0.3855(7) 0.2336(7) 0.037(3) Uani 1 1 d . . . . .
H5A H -0.163119 0.380572 0.210037 0.044 Uiso 1 1 calc R U . . .
C6 C -0.0519(9) 0.3879(7) 0.3213(7) 0.031(3) Uani 1 1 d . . . . .
H6A H -0.103356 0.385354 0.357687 0.037 Uiso 1 1 calc R U . . .
C7 C 0.0576(9) 0.3938(6) 0.3552(7) 0.028(3) Uani 1 1 d . . . . .
H7 H 0.082259 0.394342 0.415599 0.034 Uiso 1 1 calc R U . . .
C8 C 0.1337(9) 0.3992(6) 0.3022(6) 0.027(3) Uani 1 1 d . . . . .
H8A H 0.209672 0.403522 0.326373 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2366(9) 0.5233(7) 0.0703(6) 0.022(3) Uani 1 1 d . . . . .
C10 C 0.2118(9) 0.5989(7) 0.1030(6) 0.026(3) Uani 1 1 d . . . . .
H10A H 0.184322 0.601232 0.154310 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2275(9) 0.6710(7) 0.0601(7) 0.030(3) Uani 1 1 d . . . . .
H11 H 0.207897 0.723350 0.080895 0.036 Uiso 1 1 calc R U . . .
C12 C 0.2709(9) 0.6689(7) -0.0122(6) 0.025(3) Uani 1 1 d . . . . .
H12A H 0.283038 0.719335 -0.040279 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2971(9) 0.5923(7) -0.0441(6) 0.028(3) Uani 1 1 d . . . . .
H13 H 0.328434 0.590757 -0.093592 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2780(9) 0.5188(7) -0.0048(6) 0.025(3) Uani 1 1 d . . . . .
H14 H 0.292514 0.466298 -0.028008 0.030 Uiso 1 1 calc R U . . .
C15 C 0.5512(9) 0.5200(7) 0.2413(6) 0.024(3) Uani 1 1 d . . . . .
C16 C 0.4832(9) 0.5881(7) 0.2191(6) 0.031(3) Uani 1 1 d . . . . .
H16 H 0.407436 0.584463 0.220052 0.038 Uiso 1 1 calc R U . . .
C17 C 0.5276(10) 0.6625(7) 0.1953(7) 0.034(3) Uani 1 1 d . . . . .
H17 H 0.482419 0.710438 0.181596 0.041 Uiso 1 1 calc R U . . .
C18 C 0.6370(11) 0.6661(7) 0.1916(6) 0.035(3) Uani 1 1 d . . . . .
H18 H 0.666692 0.716803 0.175084 0.041 Uiso 1 1 calc R U . . .
C19 C 0.7033(10) 0.5979(8) 0.2115(6) 0.034(3) Uani 1 1 d . . . . .
H19 H 0.778385 0.601028 0.207951 0.041 Uiso 1 1 calc R U . . .
C20 C 0.6606(10) 0.5239(7) 0.2368(6) 0.029(3) Uani 1 1 d . . . . .
H20 H 0.706400 0.476330 0.250914 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4404(8) 0.4047(7) 0.4068(5) 0.019(2) Uani 1 1 d . . . . .
C22 C 0.3724(9) 0.4657(6) 0.4313(6) 0.022(2) Uani 1 1 d . . . . .
H22 H 0.348315 0.512015 0.395009 0.026 Uiso 1 1 calc R U . . .
C23 C 0.3409(9) 0.4578(7) 0.5091(6) 0.028(3) Uani 1 1 d . . . . .
H23 H 0.296484 0.499717 0.527019 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3733(9) 0.3894(6) 0.5611(6) 0.026(3) Uani 1 1 d . . . . .
H24 H 0.348550 0.383074 0.613293 0.031 Uiso 1 1 calc R U . . .
C25 C 0.4420(9) 0.3302(7) 0.5369(6) 0.026(3) Uani 1 1 d . . . . .
H25 H 0.465269 0.283917 0.573312 0.031 Uiso 1 1 calc R U . . .
C26 C 0.4771(8) 0.3373(6) 0.4611(6) 0.022(2) Uani 1 1 d . . . . .
H26 H 0.525604 0.297001 0.445704 0.026 Uiso 1 1 calc R U . . .
B3 B 0.3412(11) 0.2397(7) 0.2154(8) 0.024(3) Uani 1 1 d . . . . .
H3 H 0.297411 0.245668 0.269809 0.029 Uiso 1 1 calc R U . . .
B4 B 0.2724(11) 0.2088(7) 0.1107(7) 0.024(3) Uani 1 1 d . . . . .
H4A H 0.182884 0.193447 0.095788 0.028 Uiso 1 1 calc R U . . .
B5 B 0.3356(11) 0.2607(8) 0.0351(7) 0.026(3) Uani 1 1 d . . . . .
H5 H 0.288526 0.279093 -0.029743 0.031 Uiso 1 1 calc R U . . .
B6 B 0.4401(10) 0.3249(8) 0.0924(7) 0.023(3) Uani 1 1 d . . . . .
H6 H 0.461017 0.386713 0.066795 0.027 Uiso 1 1 calc R U . . .
B7 B 0.4793(11) 0.2059(7) 0.2312(8) 0.024(3) Uani 1 1 d . . . . .
H7A H 0.527275 0.188699 0.296078 0.029 Uiso 1 1 calc R U . . .
B8 B 0.3723(11) 0.1412(8) 0.1742(7) 0.025(3) Uani 1 1 d . . . . .
H8 H 0.349383 0.080675 0.201195 0.030 Uiso 1 1 calc R U . . .
B9 B 0.3687(11) 0.1555(8) 0.0634(7) 0.029(3) Uani 1 1 d . . . . .
H9 H 0.343195 0.103217 0.016866 0.034 Uiso 1 1 calc R U . . .
B10 B 0.4723(11) 0.2276(8) 0.0510(8) 0.025(3) Uani 1 1 d . . . . .
H10 H 0.516351 0.224000 -0.003499 0.030 Uiso 1 1 calc R U . . .
B11 B 0.5419(11) 0.2580(8) 0.1554(7) 0.027(3) Uani 1 1 d . . . . .
H11A H 0.630982 0.274887 0.170155 0.032 Uiso 1 1 calc R U . . .
B12 B 0.4948(11) 0.1532(8) 0.1361(7) 0.026(3) Uani 1 1 d . . . . .
H12 H 0.553214 0.099699 0.137458 0.031 Uiso 1 1 calc R U . . .


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 O1 1.980(6) . ?
Sb1 C9 2.112(10) . ?
Sb1 C3 2.116(10) . ?
Sb1 C1 2.163(10) . ?
Sb1 Cl1 2.469(3) . ?
Sb2 O1 1.973(6) . ?
Sb2 C21 2.102(9) . ?
Sb2 C15 2.122(10) . ?
Sb2 C2 2.174(9) . ?
Sb2 Cl2 2.480(3) . ?
C1 B4 1.693(15) . ?
C1 C2 1.699(14) . ?
C1 B6 1.711(16) . ?
C1 B5 1.712(14) . ?
C1 B3 1.725(14) . ?
C2 B7 1.691(15) . ?
C2 B11 1.705(15) . ?
C2 B3 1.710(16) . ?
C2 B6 1.738(14) . ?
C3 C8 1.387(13) . ?
C3 C4 1.388(14) . ?
C4 C5 1.390(15) . ?
C5 C6 1.379(14) . ?
C6 C7 1.366(14) . ?
C7 C8 1.395(14) . ?
C9 C10 1.377(14) . ?
C9 C14 1.399(13) . ?
C10 C11 1.376(14) . ?
C11 C12 1.370(14) . ?
C12 C13 1.389(14) . ?
C13 C14 1.376(14) . ?
C15 C16 1.381(15) . ?
C15 C20 1.382(15) . ?
C16 C17 1.396(14) . ?
C17 C18 1.378(16) . ?
C18 C19 1.367(15) . ?
C19 C20 1.391(15) . ?
C21 C22 1.400(13) . ?
C21 C26 1.400(13) . ?
C22 C23 1.382(13) . ?
C23 C24 1.383(14) . ?
C24 C25 1.382(14) . ?
C25 C26 1.371(13) . ?
B3 B7 1.773(18) . ?
B3 B8 1.779(17) . ?
B3 B4 1.786(16) . ?
B4 B9 1.762(18) . ?
B4 B5 1.775(17) . ?
B4 B8 1.797(17) . ?
B5 B10 1.753(17) . ?
B5 B6 1.762(17) . ?
B5 B9 1.768(18) . ?
B6 B10 1.768(17) . ?
B6 B11 1.802(17) . ?
B7 B11 1.774(17) . ?
B7 B12 1.781(17) . ?
B7 B8 1.785(17) . ?
B8 B12 1.766(18) . ?
B8 B9 1.774(16) . ?
B9 B12 1.754(18) . ?
B9 B10 1.773(18) . ?
B10 B11 1.783(17) . ?
B10 B12 1.784(17) . ?
B11 B12 1.782(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sb1 C9 90.7(3) . . ?
O1 Sb1 C3 92.0(3) . . ?
C9 Sb1 C3 123.6(4) . . ?
O1 Sb1 C1 87.5(3) . . ?
C9 Sb1 C1 119.0(4) . . ?
C3 Sb1 C1 117.4(4) . . ?
O1 Sb1 Cl1 175.1(2) . . ?
C9 Sb1 Cl1 87.9(3) . . ?
C3 Sb1 Cl1 92.7(3) . . ?
C1 Sb1 Cl1 89.1(3) . . ?
O1 Sb2 C21 89.9(3) . . ?
O1 Sb2 C15 93.2(4) . . ?
C21 Sb2 C15 122.8(4) . . ?
O1 Sb2 C2 87.5(3) . . ?
C21 Sb2 C2 118.4(4) . . ?
C15 Sb2 C2 118.8(4) . . ?
O1 Sb2 Cl2 174.4(2) . . ?
C21 Sb2 Cl2 89.9(3) . . ?
C15 Sb2 Cl2 91.6(3) . . ?
C2 Sb2 Cl2 87.7(3) . . ?
Sb2 O1 Sb1 131.9(3) . . ?
B4 C1 C2 110.3(8) . . ?
B4 C1 B6 114.0(8) . . ?
C2 C1 B6 61.3(6) . . ?
B4 C1 B5 62.8(7) . . ?
C2 C1 B5 110.1(8) . . ?
B6 C1 B5 62.0(7) . . ?
B4 C1 B3 63.0(6) . . ?
C2 C1 B3 59.9(6) . . ?
B6 C1 B3 113.0(8) . . ?
B5 C1 B3 114.1(8) . . ?
B4 C1 Sb1 121.8(7) . . ?
C2 C1 Sb1 116.4(6) . . ?
B6 C1 Sb1 117.8(7) . . ?
B5 C1 Sb1 124.2(7) . . ?
B3 C1 Sb1 114.9(7) . . ?
B7 C2 C1 110.9(8) . . ?
B7 C2 B11 63.0(7) . . ?
C1 C2 B11 110.3(7) . . ?
B7 C2 B3 62.8(7) . . ?
C1 C2 B3 60.8(6) . . ?
B11 C2 B3 114.3(8) . . ?
B7 C2 B6 114.6(8) . . ?
C1 C2 B6 59.7(6) . . ?
B11 C2 B6 63.1(6) . . ?
B3 C2 B6 112.4(8) . . ?
B7 C2 Sb2 123.5(6) . . ?
C1 C2 Sb2 115.8(6) . . ?
B11 C2 Sb2 122.7(7) . . ?
B3 C2 Sb2 117.0(7) . . ?
B6 C2 Sb2 115.5(7) . . ?
C8 C3 C4 120.1(10) . . ?
C8 C3 Sb1 117.4(8) . . ?
C4 C3 Sb1 122.5(7) . . ?
C3 C4 C5 118.9(10) . . ?
C6 C5 C4 121.3(11) . . ?
C7 C6 C5 119.4(11) . . ?
C6 C7 C8 120.7(10) . . ?
C3 C8 C7 119.5(10) . . ?
C10 C9 C14 121.3(10) . . ?
C10 C9 Sb1 118.9(7) . . ?
C14 C9 Sb1 119.8(8) . . ?
C11 C10 C9 118.8(10) . . ?
C12 C11 C10 121.2(11) . . ?
C11 C12 C13 119.6(10) . . ?
C14 C13 C12 120.6(10) . . ?
C13 C14 C9 118.4(10) . . ?
C16 C15 C20 120.7(10) . . ?
C16 C15 Sb2 116.3(8) . . ?
C20 C15 Sb2 122.9(8) . . ?
C15 C16 C17 119.1(11) . . ?
C18 C17 C16 119.9(11) . . ?
C19 C18 C17 120.9(11) . . ?
C18 C19 C20 119.8(11) . . ?
C15 C20 C19 119.6(11) . . ?
C22 C21 C26 120.2(9) . . ?
C22 C21 Sb2 118.8(7) . . ?
C26 C21 Sb2 120.9(7) . . ?
C23 C22 C21 119.1(9) . . ?
C22 C23 C24 120.7(10) . . ?
C25 C24 C23 119.6(10) . . ?
C26 C25 C24 121.1(10) . . ?
C25 C26 C21 119.2(10) . . ?
C2 B3 C1 59.3(6) . . ?
C2 B3 B7 58.0(7) . . ?
C1 B3 B7 105.9(9) . . ?
C2 B3 B8 105.1(9) . . ?
C1 B3 B8 105.2(8) . . ?
B7 B3 B8 60.3(7) . . ?
C2 B3 B4 105.5(8) . . ?
C1 B3 B4 57.6(6) . . ?
B7 B3 B4 108.4(9) . . ?
B8 B3 B4 60.6(7) . . ?
C1 B4 B9 105.3(9) . . ?
C1 B4 B5 59.1(6) . . ?
B9 B4 B5 60.0(7) . . ?
C1 B4 B3 59.4(6) . . ?
B9 B4 B3 107.2(9) . . ?
B5 B4 B3 108.2(9) . . ?
C1 B4 B8 105.7(9) . . ?
B9 B4 B8 59.8(7) . . ?
B5 B4 B8 108.2(10) . . ?
B3 B4 B8 59.5(7) . . ?
C1 B5 B10 105.5(8) . . ?
C1 B5 B6 59.0(6) . . ?
B10 B5 B6 60.4(7) . . ?
C1 B5 B9 104.3(8) . . ?
B10 B5 B9 60.5(7) . . ?
B6 B5 B9 108.2(9) . . ?
C1 B5 B4 58.1(6) . . ?
B10 B5 B4 108.3(9) . . ?
B6 B5 B4 107.6(8) . . ?
B9 B5 B4 59.6(7) . . ?
C1 B6 C2 59.0(6) . . ?
C1 B6 B5 59.1(6) . . ?
C2 B6 B5 106.1(8) . . ?
C1 B6 B10 104.9(8) . . ?
C2 B6 B10 104.2(8) . . ?
B5 B6 B10 59.5(7) . . ?
C1 B6 B11 105.4(8) . . ?
C2 B6 B11 57.6(6) . . ?
B5 B6 B11 107.8(9) . . ?
B10 B6 B11 59.9(7) . . ?
C2 B7 B3 59.1(7) . . ?
C2 B7 B11 58.9(6) . . ?
B3 B7 B11 108.0(9) . . ?
C2 B7 B12 105.1(8) . . ?
B3 B7 B12 107.1(9) . . ?
B11 B7 B12 60.2(7) . . ?
C2 B7 B8 105.7(9) . . ?
B3 B7 B8 60.0(7) . . ?
B11 B7 B8 108.2(9) . . ?
B12 B7 B8 59.4(7) . . ?
B12 B8 B9 59.4(7) . . ?
B12 B8 B3 107.5(9) . . ?
B9 B8 B3 106.9(9) . . ?
B12 B8 B7 60.2(7) . . ?
B9 B8 B7 107.3(9) . . ?
B3 B8 B7 59.7(7) . . ?
B12 B8 B4 106.8(9) . . ?
B9 B8 B4 59.1(7) . . ?
B3 B8 B4 59.9(7) . . ?
B7 B8 B4 107.4(8) . . ?
B12 B9 B4 108.9(8) . . ?
B12 B9 B5 108.7(9) . . ?
B4 B9 B5 60.4(7) . . ?
B12 B9 B10 60.8(7) . . ?
B4 B9 B10 108.0(9) . . ?
B5 B9 B10 59.3(7) . . ?
B12 B9 B8 60.1(7) . . ?
B4 B9 B8 61.1(7) . . ?
B5 B9 B8 109.5(9) . . ?
B10 B9 B8 108.9(9) . . ?
B5 B10 B6 60.1(7) . . ?
B5 B10 B9 60.2(7) . . ?
B6 B10 B9 107.7(9) . . ?
B5 B10 B11 109.1(8) . . ?
B6 B10 B11 61.0(7) . . ?
B9 B10 B11 107.5(9) . . ?
B5 B10 B12 108.0(9) . . ?
B6 B10 B12 108.4(8) . . ?
B9 B10 B12 59.1(7) . . ?
B11 B10 B12 60.0(7) . . ?
C2 B11 B7 58.1(6) . . ?
C2 B11 B12 104.4(9) . . ?
B7 B11 B12 60.1(7) . . ?
C2 B11 B10 104.9(9) . . ?
B7 B11 B10 108.1(9) . . ?
B12 B11 B10 60.1(7) . . ?
C2 B11 B6 59.3(6) . . ?
B7 B11 B6 107.5(9) . . ?
B12 B11 B6 107.0(9) . . ?
B10 B11 B6 59.1(7) . . ?
B9 B12 B8 60.5(7) . . ?
B9 B12 B7 108.4(9) . . ?
B8 B12 B7 60.4(7) . . ?
B9 B12 B11 108.3(9) . . ?
B8 B12 B11 108.6(9) . . ?
B7 B12 B11 59.7(7) . . ?
B9 B12 B10 60.1(7) . . ?
B8 B12 B10 108.7(9) . . ?
B7 B12 B10 107.8(9) . . ?
B11 B12 B10 60.0(7) . . ?

####################################################################### 
# 
# 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_as152md
_database_code_depnum_ccdc_archive 'CCDC 2514939'
loop_
_audit_author_name
_audit_author_address
'Tyler A. Kerr'
;University of California, Los Angeles
United States of America
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V154 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C57 H69 B10 Cl8 F N O4 Sb2'
_chemical_formula_moiety         
'	C38 H30 B10 Cl8 F O4 Sb2, C16 H36 N, 0.5(C6 H6)'
_chemical_formula_weight         1486.33
_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'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.6303(17)
_cell_length_b                   15.9306(18)
_cell_length_c                   16.1327(18)
_cell_angle_alpha                68.646(2)
_cell_angle_beta                 72.498(2)
_cell_angle_gamma                68.897(2)
_cell_volume                     3204.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.258
_cell_measurement_theta_max      26.208
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             1494
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.664577
_exptl_absorpt_correction_T_max  0.745372
_exptl_absorpt_process_details   
;TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L., 
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.733
_shelx_estimated_absorpt_T_max   0.930
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Triumph
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_diffrn_radiation_probe          X-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              K780
_diffrn_source_voltage           50
_diffrn_source_current           30
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker Apex-II CCD'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 three-axis goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            30395
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_theta_min         1.756
_diffrn_reflns_theta_max         26.428
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             30395
_reflns_number_gt                24716
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       
'Bruker BIS 2021.1.0.5/14-Jul-2021 and APEX3_2019.11-0'
_computing_cell_refinement       'SAINT V8.41'
_computing_data_reduction        'SAINT V8.41'
_computing_structure_solution    'SHELXD (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXle (Hübschle 2011)'
_computing_publication_material  ?
_refine_special_details          
;Refined as a 2-component twin on unmerged HKLF5 data. All non-hydrogen atoms 
were refined without restraints or constraints. All hydrogen atoms were refined 
using a riding model. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+3.1167P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         30395
_refine_ls_number_parameters     753
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0627
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_twin_special_details            
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  -0.00133
_twin_individual_twin_matrix_12  8e-05
_twin_individual_twin_matrix_13  -0.9995
_twin_individual_twin_matrix_21  0.99912
_twin_individual_twin_matrix_22  -0.55696
_twin_individual_twin_matrix_23  -0.5998
_twin_individual_twin_matrix_31  -0.00174
_twin_individual_twin_matrix_32  -0.99961
_twin_individual_twin_matrix_33  0.00088

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

_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_
_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 0.66922(2) 0.66812(2) 0.83431(2) 0.01198(8) Uani 1 1 d . . . . .
Sb2 Sb 0.73633(2) 0.65965(2) 0.57889(2) 0.01130(8) Uani 1 1 d . . . . .
Cl1 Cl 0.65016(9) 0.99753(9) 0.81781(9) 0.0292(3) Uani 1 1 d . . . . .
Cl2 Cl 0.86038(10) 1.03416(9) 0.74256(10) 0.0325(3) Uani 1 1 d . . . . .
Cl3 Cl 1.05003(9) 0.86780(10) 0.70689(9) 0.0296(3) Uani 1 1 d . . . . .
Cl4 Cl 1.02468(9) 0.66806(10) 0.74812(8) 0.0227(3) Uani 1 1 d . . . . .
Cl5 Cl 0.37902(9) 0.66761(11) 0.63814(9) 0.0280(3) Uani 1 1 d . . . . .
Cl6 Cl 0.25087(9) 0.85900(11) 0.52615(10) 0.0400(4) Uani 1 1 d . . . . .
Cl7 Cl 0.35554(10) 1.01461(10) 0.39810(9) 0.0353(4) Uani 1 1 d . . . . .
Cl8 Cl 0.58307(9) 0.97926(9) 0.38636(8) 0.0233(3) Uani 1 1 d . . . . .
F1 F 0.6878(2) 0.72336(14) 0.68853(18) 0.0140(5) Uani 1 1 d . . . . .
O1 O 0.6544(2) 0.8041(2) 0.8265(2) 0.0162(8) Uani 1 1 d . . . . .
O2 O 0.8154(2) 0.6659(3) 0.8032(2) 0.0151(8) Uani 1 1 d . . . . .
O3 O 0.5895(2) 0.6635(2) 0.6122(2) 0.0140(8) Uani 1 1 d . . . . .
O4 O 0.6767(2) 0.7937(2) 0.5039(2) 0.0146(8) Uani 1 1 d . . . . .
N1 N 0.7278(3) 0.8503(3) 0.1643(3) 0.0191(9) Uani 1 1 d . . . . .
C1 C 0.7295(3) 0.5337(3) 0.8005(3) 0.0122(11) Uani 1 1 d . . . . .
C2 C 0.7540(3) 0.5292(3) 0.6932(3) 0.0106(11) Uani 1 1 d . . . . .
C3 C 0.7434(4) 0.8231(3) 0.8029(3) 0.0153(12) Uani 1 1 d . . . . .
C4 C 0.7542(4) 0.9088(3) 0.7922(3) 0.0174(12) Uani 1 1 d . . . . .
C5 C 0.8493(4) 0.9234(3) 0.7625(3) 0.0214(12) Uani 1 1 d . . . . .
C6 C 0.9325(3) 0.8505(4) 0.7472(3) 0.0181(12) Uani 1 1 d . . . . .
C7 C 0.9225(4) 0.7624(4) 0.7624(3) 0.0154(11) Uani 1 1 d . . . . .
C8 C 0.8287(4) 0.7486(3) 0.7890(3) 0.0121(12) Uani 1 1 d . . . . .
C9 C 0.6710(4) 0.6139(3) 0.9767(3) 0.0134(11) Uani 1 1 d . . . . .
C10 C 0.7617(4) 0.5797(3) 1.0053(3) 0.0183(12) Uani 1 1 d . . . . .
H10A H 0.821810 0.582851 0.961939 0.022 Uiso 1 1 calc R U . . .
C11 C 0.7645(4) 0.5409(4) 1.0971(3) 0.0225(13) Uani 1 1 d . . . . .
H11A H 0.826596 0.516991 1.116403 0.027 Uiso 1 1 calc R U . . .
C12 C 0.6777(4) 0.5370(4) 1.1598(4) 0.0243(13) Uani 1 1 d . . . . .
H12A H 0.679931 0.509917 1.222532 0.029 Uiso 1 1 calc R U . . .
C13 C 0.5871(4) 0.5722(4) 1.1326(3) 0.0216(13) Uani 1 1 d . . . . .
H13 H 0.527194 0.569611 1.176477 0.026 Uiso 1 1 calc R U . . .
C14 C 0.5832(4) 0.6114(3) 1.0412(3) 0.0178(12) Uani 1 1 d . . . . .
H14 H 0.520607 0.636616 1.022634 0.021 Uiso 1 1 calc R U . . .
C15 C 0.5149(3) 0.7069(3) 0.8298(3) 0.0116(11) Uani 1 1 d . . . . .
C16 C 0.4563(3) 0.6463(3) 0.8805(3) 0.0152(12) Uani 1 1 d . . . . .
H16 H 0.485431 0.586159 0.917796 0.018 Uiso 1 1 calc R U . . .
C17 C 0.3562(4) 0.6725(4) 0.8773(3) 0.0182(12) Uani 1 1 d . . . . .
H17 H 0.317055 0.630401 0.912200 0.022 Uiso 1 1 calc R U . . .
C18 C 0.3132(4) 0.7598(4) 0.8235(3) 0.0200(12) Uani 1 1 d . . . . .
H18 H 0.244221 0.778257 0.821764 0.024 Uiso 1 1 calc R U . . .
C19 C 0.3708(4) 0.8200(4) 0.7722(3) 0.0202(12) Uani 1 1 d . . . . .
H19 H 0.341241 0.879695 0.734425 0.024 Uiso 1 1 calc R U . . .
C20 C 0.4716(3) 0.7947(3) 0.7751(3) 0.0153(12) Uani 1 1 d . . . . .
H20 H 0.510486 0.836946 0.739930 0.018 Uiso 1 1 calc R U . . .
C21 C 0.5327(4) 0.7430(4) 0.5641(3) 0.0144(12) Uani 1 1 d . . . . .
C22 C 0.4321(4) 0.7573(4) 0.5690(3) 0.0172(12) Uani 1 1 d . . . . .
C23 C 0.3760(3) 0.8415(4) 0.5189(3) 0.0205(12) Uani 1 1 d . . . . .
C24 C 0.4220(4) 0.9100(3) 0.4624(3) 0.0217(12) Uani 1 1 d . . . . .
C25 C 0.5236(3) 0.8950(3) 0.4562(3) 0.0144(11) Uani 1 1 d . . . . .
C26 C 0.5791(3) 0.8124(3) 0.5067(3) 0.0136(11) Uani 1 1 d . . . . .
C27 C 0.7624(3) 0.5976(3) 0.4729(3) 0.0116(11) Uani 1 1 d . . . . .
C28 C 0.6880(4) 0.5661(3) 0.4662(3) 0.0194(12) Uani 1 1 d . . . . .
H28 H 0.626484 0.571676 0.508673 0.023 Uiso 1 1 calc R U . . .
C29 C 0.7041(4) 0.5268(4) 0.3977(4) 0.0269(14) Uani 1 1 d . . . . .
H29 H 0.653464 0.505126 0.393633 0.032 Uiso 1 1 calc R U . . .
C30 C 0.7926(4) 0.5188(4) 0.3353(4) 0.0253(14) Uani 1 1 d . . . . .
H30 H 0.803559 0.490817 0.288963 0.030 Uiso 1 1 calc R U . . .
C31 C 0.8648(4) 0.5515(3) 0.3406(3) 0.0197(12) Uani 1 1 d . . . . .
H31 H 0.925604 0.546748 0.297201 0.024 Uiso 1 1 calc R U . . .
C32 C 0.8504(4) 0.5914(3) 0.4085(3) 0.0146(11) Uani 1 1 d . . . . .
H32 H 0.900722 0.614520 0.410918 0.017 Uiso 1 1 calc R U . . .
C33 C 0.8689(3) 0.7000(3) 0.5542(3) 0.0129(11) Uani 1 1 d . . . . .
C34 C 0.8584(4) 0.7906(3) 0.5519(3) 0.0156(12) Uani 1 1 d . . . . .
H34 H 0.793549 0.831547 0.564700 0.019 Uiso 1 1 calc R U . . .
C35 C 0.9416(4) 0.8221(4) 0.5309(3) 0.0205(12) Uani 1 1 d . . . . .
H35 H 0.933867 0.884233 0.530060 0.025 Uiso 1 1 calc R U . . .
C36 C 1.0358(4) 0.7629(4) 0.5113(3) 0.0224(13) Uani 1 1 d . . . . .
H36 H 1.092815 0.784908 0.495872 0.027 Uiso 1 1 calc R U . . .
C37 C 1.0475(4) 0.6723(4) 0.5141(3) 0.0189(12) Uani 1 1 d . . . . .
H37 H 1.112478 0.631894 0.500711 0.023 Uiso 1 1 calc R U . . .
C38 C 0.9638(3) 0.6399(4) 0.5366(3) 0.0148(12) Uani 1 1 d . . . . .
H38 H 0.971722 0.576974 0.539908 0.018 Uiso 1 1 calc R U . . .
C39 C 0.6817(4) 0.9298(3) 0.0886(3) 0.0213(12) Uani 1 1 d . . . . .
H39A H 0.735964 0.952571 0.041702 0.026 Uiso 1 1 calc R U . . .
H39B H 0.650436 0.904297 0.060187 0.026 Uiso 1 1 calc R U . . .
C40 C 0.6040(4) 1.0130(3) 0.1167(4) 0.0282(13) Uani 1 1 d . . . . .
H40A H 0.634759 1.040748 0.143360 0.034 Uiso 1 1 calc R U . . .
H40B H 0.549190 0.991407 0.163732 0.034 Uiso 1 1 calc R U . . .
C41 C 0.5612(4) 1.0882(3) 0.0354(3) 0.0252(12) Uani 1 1 d . . . . .
H41A H 0.542522 1.057351 0.002153 0.030 Uiso 1 1 calc R U . . .
H41B H 0.499545 1.132564 0.058243 0.030 Uiso 1 1 calc R U . . .
C42 C 0.6313(4) 1.1423(4) -0.0291(4) 0.0388(16) Uani 1 1 d . . . . .
H42A H 0.690896 1.099509 -0.055014 0.058 Uiso 1 1 calc R U . . .
H42B H 0.650722 1.172709 0.003247 0.058 Uiso 1 1 calc R U . . .
H42C H 0.598320 1.190204 -0.077851 0.058 Uiso 1 1 calc R U . . .
C43 C 0.7935(4) 0.7681(3) 0.1266(3) 0.0247(13) Uani 1 1 d . . . . .
H43A H 0.812919 0.712556 0.178111 0.030 Uiso 1 1 calc R U . . .
H43B H 0.752920 0.753167 0.097482 0.030 Uiso 1 1 calc R U . . .
C44 C 0.8870(4) 0.7829(3) 0.0590(3) 0.0239(12) Uani 1 1 d . . . . .
H44A H 0.930713 0.793509 0.088281 0.029 Uiso 1 1 calc R U . . .
H44B H 0.869093 0.839638 0.007906 0.029 Uiso 1 1 calc R U . . .
C45 C 0.9435(4) 0.6981(4) 0.0225(4) 0.0292(14) Uani 1 1 d . . . . .
H45A H 0.958556 0.641082 0.073900 0.035 Uiso 1 1 calc R U . . .
H45B H 0.900444 0.689236 -0.008894 0.035 Uiso 1 1 calc R U . . .
C46 C 1.0403(3) 0.7100(4) -0.0431(3) 0.0269(13) Uani 1 1 d . . . . .
H46A H 1.072680 0.655570 -0.066865 0.040 Uiso 1 1 calc R U . . .
H46B H 1.084871 0.714818 -0.011269 0.040 Uiso 1 1 calc R U . . .
H46C H 1.025867 0.767231 -0.093396 0.040 Uiso 1 1 calc R U . . .
C47 C 0.7888(3) 0.8863(3) 0.1986(3) 0.0199(11) Uani 1 1 d . . . . .
H47A H 0.840436 0.907864 0.147095 0.024 Uiso 1 1 calc R U . . .
H47B H 0.743986 0.941711 0.218896 0.024 Uiso 1 1 calc R U . . .
C48 C 0.8400(4) 0.8163(3) 0.2756(3) 0.0248(12) Uani 1 1 d . . . . .
H48A H 0.877454 0.756948 0.259584 0.030 Uiso 1 1 calc R U . . .
H48B H 0.788715 0.802338 0.330871 0.030 Uiso 1 1 calc R U . . .
C49 C 0.9112(4) 0.8527(4) 0.2956(3) 0.0262(13) Uani 1 1 d . . . . .
H49A H 0.944296 0.803502 0.344628 0.031 Uiso 1 1 calc R U . . .
H49B H 0.963642 0.864233 0.240776 0.031 Uiso 1 1 calc R U . . .
C50 C 0.8614(4) 0.9421(4) 0.3237(4) 0.0309(14) Uani 1 1 d . . . . .
H50A H 0.910155 0.957743 0.341791 0.046 Uiso 1 1 calc R U . . .
H50B H 0.805782 0.933030 0.374974 0.046 Uiso 1 1 calc R U . . .
H50C H 0.836177 0.993502 0.272612 0.046 Uiso 1 1 calc R U . . .
C51 C 0.6491(4) 0.8175(4) 0.2437(3) 0.0254(13) Uani 1 1 d . . . . .
H51A H 0.683880 0.765214 0.289979 0.030 Uiso 1 1 calc R U . . .
H51B H 0.611541 0.869685 0.271056 0.030 Uiso 1 1 calc R U . . .
C52 C 0.5743(4) 0.7849(4) 0.2251(4) 0.0307(14) Uani 1 1 d . . . . .
H52A H 0.608198 0.726416 0.206936 0.037 Uiso 1 1 calc R U . . .
H52B H 0.542123 0.833495 0.175277 0.037 Uiso 1 1 calc R U . . .
C53 C 0.4960(4) 0.7674(4) 0.3121(4) 0.0358(15) Uani 1 1 d . . . . .
H53A H 0.530839 0.724823 0.362529 0.043 Uiso 1 1 calc R U . . .
H53B H 0.459994 0.827837 0.326379 0.043 Uiso 1 1 calc R U . . .
C54 C 0.4214(4) 0.7262(5) 0.3088(4) 0.0547(19) Uani 1 1 d . . . . .
H54A H 0.387773 0.766483 0.257933 0.082 Uiso 1 1 calc R U . . .
H54B H 0.371984 0.721342 0.365708 0.082 Uiso 1 1 calc R U . . .
H54C H 0.455243 0.663491 0.300672 0.082 Uiso 1 1 calc R U . . .
C55 C 0.9208(4) 1.0725(4) 0.0237(4) 0.0276(13) Uani 1 1 d . . . . .
H55 H 0.866313 1.122026 0.040226 0.033 Uiso 1 1 calc R U . . .
C56 C 0.9287(4) 1.0495(3) -0.0533(4) 0.0269(13) Uani 1 1 d . . . . .
H56 H 0.879943 1.083770 -0.090338 0.032 Uiso 1 1 calc R U . . .
C57 C 1.0073(4) 0.9771(4) -0.0765(3) 0.0290(13) Uani 1 1 d . . . . .
H57 H 1.012099 0.961042 -0.129207 0.035 Uiso 1 1 calc R U . . .
B3 B 0.8526(4) 0.5015(4) 0.7439(4) 0.0148(14) Uani 1 1 d . . . . .
H3 H 0.905321 0.545267 0.722921 0.018 Uiso 1 1 calc R U . . .
B4 B 0.8130(4) 0.4410(4) 0.8592(4) 0.0146(13) Uani 1 1 d . . . . .
H4 H 0.840828 0.443998 0.915269 0.018 Uiso 1 1 calc R U . . .
B5 B 0.6900(4) 0.4399(4) 0.8728(4) 0.0175(14) Uani 1 1 d . . . . .
H5 H 0.635498 0.442210 0.938309 0.021 Uiso 1 1 calc R U . . .
B6 B 0.6514(4) 0.4987(4) 0.7671(4) 0.0154(14) Uani 1 1 d . . . . .
H6 H 0.572446 0.540652 0.760949 0.018 Uiso 1 1 calc R U . . .
B7 B 0.8531(4) 0.4352(4) 0.6761(4) 0.0151(13) Uani 1 1 d . . . . .
H7 H 0.907061 0.434651 0.610065 0.018 Uiso 1 1 calc R U . . .
B8 B 0.8906(4) 0.3769(4) 0.7825(4) 0.0201(14) Uani 1 1 d . . . . .
H8 H 0.970191 0.336699 0.787511 0.024 Uiso 1 1 calc R U . . .
B9 B 0.7895(4) 0.3388(4) 0.8628(4) 0.0193(14) Uani 1 1 d . . . . .
H9 H 0.801690 0.273388 0.921061 0.023 Uiso 1 1 calc R U . . .
B10 B 0.6891(4) 0.3745(4) 0.8058(4) 0.0171(14) Uani 1 1 d . . . . .
H10 H 0.634323 0.332894 0.826463 0.021 Uiso 1 1 calc R U . . .
B11 B 0.7291(4) 0.4329(4) 0.6910(4) 0.0169(14) Uani 1 1 d . . . . .
H11 H 0.701161 0.430473 0.634656 0.020 Uiso 1 1 calc R U . . .
B12 B 0.8145(4) 0.3339(4) 0.7493(4) 0.0208(13) Uani 1 1 d . . . . .
H12 H 0.843172 0.265549 0.732445 0.025 Uiso 1 1 calc R U . . .


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 O2 2.035(3) . ?
Sb1 O1 2.057(3) . ?
Sb1 C15 2.132(5) . ?
Sb1 C9 2.144(4) . ?
Sb1 F1 2.159(3) . ?
Sb1 C1 2.206(5) . ?
Sb2 O3 2.034(3) . ?
Sb2 O4 2.048(3) . ?
Sb2 C33 2.140(5) . ?
Sb2 C27 2.148(5) . ?
Sb2 F1 2.167(3) . ?
Sb2 C2 2.212(5) . ?
Cl1 C4 1.728(5) . ?
Cl2 C5 1.734(5) . ?
Cl3 C6 1.731(5) . ?
Cl4 C7 1.724(5) . ?
Cl5 C22 1.734(5) . ?
Cl6 C23 1.723(5) . ?
Cl7 C24 1.727(5) . ?
Cl8 C25 1.726(5) . ?
O1 C3 1.354(5) . ?
O2 C8 1.328(5) . ?
O3 C21 1.346(5) . ?
O4 C26 1.339(5) . ?
N1 C51 1.517(6) . ?
N1 C39 1.518(6) . ?
N1 C43 1.526(6) . ?
N1 C47 1.526(5) . ?
C1 C2 1.682(5) . ?
C1 B5 1.696(7) . ?
C1 B4 1.716(7) . ?
C1 B6 1.720(7) . ?
C1 B3 1.739(8) . ?
C2 B7 1.708(7) . ?
C2 B3 1.713(7) . ?
C2 B11 1.714(7) . ?
C2 B6 1.714(7) . ?
C3 C4 1.374(6) . ?
C3 C8 1.406(6) . ?
C4 C5 1.403(6) . ?
C5 C6 1.379(6) . ?
C6 C7 1.388(6) . ?
C7 C8 1.382(6) . ?
C9 C10 1.391(6) . ?
C9 C14 1.392(6) . ?
C10 C11 1.389(6) . ?
C11 C12 1.371(7) . ?
C12 C13 1.379(6) . ?
C13 C14 1.385(6) . ?
C15 C20 1.391(6) . ?
C15 C16 1.392(6) . ?
C16 C17 1.382(6) . ?
C17 C18 1.379(7) . ?
C18 C19 1.378(6) . ?
C19 C20 1.393(6) . ?
C21 C22 1.387(6) . ?
C21 C26 1.400(6) . ?
C22 C23 1.394(7) . ?
C23 C24 1.382(7) . ?
C24 C25 1.396(6) . ?
C25 C26 1.380(6) . ?
C27 C32 1.387(6) . ?
C27 C28 1.398(6) . ?
C28 C29 1.381(6) . ?
C29 C30 1.378(7) . ?
C30 C31 1.370(7) . ?
C31 C32 1.385(6) . ?
C33 C34 1.382(6) . ?
C33 C38 1.389(6) . ?
C34 C35 1.385(6) . ?
C35 C36 1.381(7) . ?
C36 C37 1.376(7) . ?
C37 C38 1.396(6) . ?
C39 C40 1.516(6) . ?
C40 C41 1.535(6) . ?
C41 C42 1.489(7) . ?
C43 C44 1.505(6) . ?
C44 C45 1.529(6) . ?
C45 C46 1.519(6) . ?
C47 C48 1.516(6) . ?
C48 C49 1.516(6) . ?
C49 C50 1.514(7) . ?
C51 C52 1.507(6) . ?
C52 C53 1.530(7) . ?
C53 C54 1.483(7) . ?
C55 C56 1.380(7) . ?
C55 C57 1.381(7) 2_775 ?
C56 C57 1.376(7) . ?
B3 B7 1.772(8) . ?
B3 B8 1.776(8) . ?
B3 B4 1.782(8) . ?
B4 B5 1.752(8) . ?
B4 B9 1.758(8) . ?
B4 B8 1.761(8) . ?
B5 B10 1.757(8) . ?
B5 B9 1.760(8) . ?
B5 B6 1.772(8) . ?
B6 B10 1.769(8) . ?
B6 B11 1.771(8) . ?
B7 B11 1.769(8) . ?
B7 B8 1.775(8) . ?
B7 B12 1.785(8) . ?
B8 B9 1.776(8) . ?
B8 B12 1.780(8) . ?
B9 B10 1.776(8) . ?
B9 B12 1.781(8) . ?
B10 B11 1.768(8) . ?
B10 B12 1.784(8) . ?
B11 B12 1.772(8) . ?

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
O2 Sb1 O1 79.68(13) . . ?
O2 Sb1 C15 162.07(16) . . ?
O1 Sb1 C15 89.57(15) . . ?
O2 Sb1 C9 91.72(16) . . ?
O1 Sb1 C9 94.93(15) . . ?
C15 Sb1 C9 103.55(18) . . ?
O2 Sb1 F1 80.57(11) . . ?
O1 Sb1 F1 83.10(11) . . ?
C15 Sb1 F1 83.94(14) . . ?
C9 Sb1 F1 172.27(15) . . ?
O2 Sb1 C1 83.71(15) . . ?
O1 Sb1 C1 158.99(15) . . ?
C15 Sb1 C1 102.96(17) . . ?
C9 Sb1 C1 98.35(17) . . ?
F1 Sb1 C1 81.57(13) . . ?
O3 Sb2 O4 80.09(12) . . ?
O3 Sb2 C33 160.56(16) . . ?
O4 Sb2 C33 86.64(15) . . ?
O3 Sb2 C27 91.22(15) . . ?
O4 Sb2 C27 94.62(15) . . ?
C33 Sb2 C27 104.05(18) . . ?
O3 Sb2 F1 80.62(11) . . ?
O4 Sb2 F1 83.48(10) . . ?
C33 Sb2 F1 83.82(15) . . ?
C27 Sb2 F1 171.82(14) . . ?
O3 Sb2 C2 84.82(15) . . ?
O4 Sb2 C2 160.44(15) . . ?
C33 Sb2 C2 104.48(17) . . ?
C27 Sb2 C2 98.09(17) . . ?
F1 Sb2 C2 81.83(13) . . ?
Sb1 F1 Sb2 133.86(10) . . ?
C3 O1 Sb1 112.7(3) . . ?
C8 O2 Sb1 113.6(3) . . ?
C21 O3 Sb2 112.5(3) . . ?
C26 O4 Sb2 112.5(3) . . ?
C51 N1 C39 112.0(4) . . ?
C51 N1 C43 109.0(4) . . ?
C39 N1 C43 108.5(4) . . ?
C51 N1 C47 107.9(4) . . ?
C39 N1 C47 108.2(3) . . ?
C43 N1 C47 111.3(4) . . ?
C2 C1 B5 109.6(4) . . ?
C2 C1 B4 109.1(4) . . ?
B5 C1 B4 61.8(3) . . ?
C2 C1 B6 60.5(3) . . ?
B5 C1 B6 62.5(3) . . ?
B4 C1 B6 112.8(4) . . ?
C2 C1 B3 60.0(3) . . ?
B5 C1 B3 112.6(4) . . ?
B4 C1 B3 62.1(3) . . ?
B6 C1 B3 112.0(4) . . ?
C2 C1 Sb1 121.9(3) . . ?
B5 C1 Sb1 119.1(3) . . ?
B4 C1 Sb1 120.5(3) . . ?
B6 C1 Sb1 117.6(3) . . ?
B3 C1 Sb1 119.9(3) . . ?
C1 C2 B7 111.2(4) . . ?
C1 C2 B3 61.6(3) . . ?
B7 C2 B3 62.4(3) . . ?
C1 C2 B11 110.4(4) . . ?
B7 C2 B11 62.3(3) . . ?
B3 C2 B11 113.5(4) . . ?
C1 C2 B6 60.9(3) . . ?
B7 C2 B6 113.7(4) . . ?
B3 C2 B6 113.7(4) . . ?
B11 C2 B6 62.2(3) . . ?
C1 C2 Sb2 120.7(3) . . ?
B7 C2 Sb2 117.4(3) . . ?
B3 C2 Sb2 115.4(3) . . ?
B11 C2 Sb2 121.0(3) . . ?
B6 C2 Sb2 120.6(3) . . ?
O1 C3 C4 124.4(4) . . ?
O1 C3 C8 116.2(4) . . ?
C4 C3 C8 119.5(4) . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 Cl1 119.4(4) . . ?
C5 C4 Cl1 120.4(4) . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 Cl2 120.7(4) . . ?
C4 C5 Cl2 119.4(4) . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 Cl3 120.7(4) . . ?
C7 C6 Cl3 119.1(4) . . ?
C8 C7 C6 120.0(5) . . ?
C8 C7 Cl4 118.1(4) . . ?
C6 C7 Cl4 121.8(4) . . ?
O2 C8 C7 122.2(4) . . ?
O2 C8 C3 117.7(4) . . ?
C7 C8 C3 120.1(5) . . ?
C10 C9 C14 119.2(4) . . ?
C10 C9 Sb1 119.5(4) . . ?
C14 C9 Sb1 121.4(3) . . ?
C11 C10 C9 120.2(5) . . ?
C12 C11 C10 120.0(5) . . ?
C11 C12 C13 120.4(5) . . ?
C12 C13 C14 120.1(5) . . ?
C13 C14 C9 120.0(5) . . ?
C20 C15 C16 119.1(4) . . ?
C20 C15 Sb1 119.5(3) . . ?
C16 C15 Sb1 121.4(3) . . ?
C17 C16 C15 120.9(5) . . ?
C18 C17 C16 120.0(5) . . ?
C19 C18 C17 119.7(5) . . ?
C18 C19 C20 120.9(5) . . ?
C15 C20 C19 119.5(5) . . ?
O3 C21 C22 122.7(5) . . ?
O3 C21 C26 117.3(4) . . ?
C22 C21 C26 120.0(5) . . ?
C21 C22 C23 120.5(5) . . ?
C21 C22 Cl5 118.2(4) . . ?
C23 C22 Cl5 121.3(4) . . ?
C24 C23 C22 119.4(4) . . ?
C24 C23 Cl6 120.5(4) . . ?
C22 C23 Cl6 120.1(4) . . ?
C23 C24 C25 120.2(4) . . ?
C23 C24 Cl7 120.8(4) . . ?
C25 C24 Cl7 119.0(4) . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 Cl8 118.1(4) . . ?
C24 C25 Cl8 121.2(4) . . ?
O4 C26 C25 123.6(4) . . ?
O4 C26 C21 117.1(4) . . ?
C25 C26 C21 119.3(4) . . ?
C32 C27 C28 119.1(4) . . ?
C32 C27 Sb2 121.3(3) . . ?
C28 C27 Sb2 119.6(4) . . ?
C29 C28 C27 119.8(5) . . ?
C30 C29 C28 120.8(5) . . ?
C31 C30 C29 119.4(5) . . ?
C30 C31 C32 120.9(5) . . ?
C31 C32 C27 120.0(4) . . ?
C34 C33 C38 119.6(4) . . ?
C34 C33 Sb2 118.1(3) . . ?
C38 C33 Sb2 122.2(3) . . ?
C33 C34 C35 120.5(5) . . ?
C36 C35 C34 119.8(5) . . ?
C37 C36 C35 120.4(5) . . ?
C36 C37 C38 120.0(5) . . ?
C33 C38 C37 119.7(5) . . ?
C40 C39 N1 115.7(4) . . ?
C39 C40 C41 111.2(4) . . ?
C42 C41 C40 113.9(4) . . ?
C44 C43 N1 116.0(4) . . ?
C43 C44 C45 111.2(4) . . ?
C46 C45 C44 112.1(4) . . ?
C48 C47 N1 115.7(4) . . ?
C47 C48 C49 112.1(4) . . ?
C50 C49 C48 114.0(4) . . ?
C52 C51 N1 117.7(4) . . ?
C51 C52 C53 107.9(4) . . ?
C54 C53 C52 115.3(5) . . ?
C56 C55 C57 119.5(5) . 2_775 ?
C57 C56 C55 120.0(5) . . ?
C56 C57 C55 120.4(5) . 2_775 ?
C2 B3 C1 58.3(3) . . ?
C2 B3 B7 58.7(3) . . ?
C1 B3 B7 105.6(4) . . ?
C2 B3 B8 104.9(4) . . ?
C1 B3 B8 104.8(4) . . ?
B7 B3 B8 60.0(3) . . ?
C2 B3 B4 104.8(4) . . ?
C1 B3 B4 58.3(3) . . ?
B7 B3 B4 107.3(4) . . ?
B8 B3 B4 59.4(3) . . ?
C1 B4 B5 58.5(3) . . ?
C1 B4 B9 106.1(4) . . ?
B5 B4 B9 60.2(3) . . ?
C1 B4 B8 106.4(4) . . ?
B5 B4 B8 108.3(4) . . ?
B9 B4 B8 60.6(3) . . ?
C1 B4 B3 59.6(3) . . ?
B5 B4 B3 108.0(4) . . ?
B9 B4 B3 108.8(4) . . ?
B8 B4 B3 60.2(3) . . ?
C1 B5 B4 59.7(3) . . ?
C1 B5 B10 106.7(4) . . ?
B4 B5 B10 108.7(4) . . ?
C1 B5 B9 106.9(4) . . ?
B4 B5 B9 60.1(3) . . ?
B10 B5 B9 60.7(3) . . ?
C1 B5 B6 59.4(3) . . ?
B4 B5 B6 108.7(4) . . ?
B10 B5 B6 60.2(3) . . ?
B9 B5 B6 108.9(4) . . ?
C2 B6 C1 58.6(3) . . ?
C2 B6 B10 105.2(4) . . ?
C1 B6 B10 105.1(4) . . ?
C2 B6 B11 58.9(3) . . ?
C1 B6 B11 106.0(4) . . ?
B10 B6 B11 59.9(3) . . ?
C2 B6 B5 104.7(4) . . ?
C1 B6 B5 58.1(3) . . ?
B10 B6 B5 59.5(3) . . ?
B11 B6 B5 107.1(4) . . ?
C2 B7 B11 59.0(3) . . ?
C2 B7 B3 58.9(3) . . ?
B11 B7 B3 108.1(4) . . ?
C2 B7 B8 105.2(4) . . ?
B11 B7 B8 107.6(4) . . ?
B3 B7 B8 60.1(3) . . ?
C2 B7 B12 105.5(4) . . ?
B11 B7 B12 59.8(3) . . ?
B3 B7 B12 108.3(4) . . ?
B8 B7 B12 60.0(3) . . ?
B4 B8 B7 108.1(4) . . ?
B4 B8 B3 60.5(3) . . ?
B7 B8 B3 59.9(3) . . ?
B4 B8 B9 59.6(3) . . ?
B7 B8 B9 108.2(4) . . ?
B3 B8 B9 108.3(4) . . ?
B4 B8 B12 107.9(4) . . ?
B7 B8 B12 60.3(3) . . ?
B3 B8 B12 108.4(4) . . ?
B9 B8 B12 60.1(3) . . ?
B4 B9 B5 59.7(3) . . ?
B4 B9 B8 59.8(3) . . ?
B5 B9 B8 107.3(4) . . ?
B4 B9 B10 107.5(4) . . ?
B5 B9 B10 59.6(3) . . ?
B8 B9 B10 107.8(4) . . ?
B4 B9 B12 108.0(4) . . ?
B5 B9 B12 107.8(4) . . ?
B8 B9 B12 60.1(3) . . ?
B10 B9 B12 60.2(3) . . ?
B5 B10 B11 107.9(4) . . ?
B5 B10 B6 60.3(3) . . ?
B11 B10 B6 60.1(3) . . ?
B5 B10 B9 59.8(3) . . ?
B11 B10 B9 107.9(4) . . ?
B6 B10 B9 108.4(4) . . ?
B5 B10 B12 107.8(4) . . ?
B11 B10 B12 59.9(3) . . ?
B6 B10 B12 108.3(4) . . ?
B9 B10 B12 60.0(3) . . ?
C2 B11 B10 105.3(4) . . ?
C2 B11 B7 58.7(3) . . ?
B10 B11 B7 108.6(4) . . ?
C2 B11 B6 58.9(3) . . ?
B10 B11 B6 60.0(3) . . ?
B7 B11 B6 108.1(4) . . ?
C2 B11 B12 105.8(4) . . ?
B10 B11 B12 60.5(3) . . ?
B7 B11 B12 60.5(3) . . ?
B6 B11 B12 108.7(4) . . ?
B11 B12 B8 107.2(4) . . ?
B11 B12 B9 107.4(4) . . ?
B8 B12 B9 59.8(3) . . ?
B11 B12 B10 59.6(3) . . ?
B8 B12 B10 107.2(4) . . ?
B9 B12 B10 59.8(3) . . ?
B11 B12 B7 59.6(3) . . ?
B8 B12 B7 59.7(3) . . ?
B9 B12 B7 107.5(4) . . ?
B10 B12 B7 107.1(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_as138vr
_database_code_depnum_ccdc_archive 'CCDC 2514940'
loop_
_audit_author_name
_audit_author_address
'Tyler A. Kerr'
;University of California, Los Angeles
United States of America
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V154 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C38 H45 B10 Cl4 O3 P Sb2'
_chemical_formula_moiety         'C38 H45 B10 Cl4 O3 P Sb2'
_chemical_formula_weight         1074.11
_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'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.4191(14)
_cell_length_b                   19.0361(18)
_cell_length_c                   16.3885(16)
_cell_angle_alpha                90
_cell_angle_beta                 100.573(2)
_cell_angle_gamma                90
_cell_volume                     4422.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.3395
_cell_measurement_theta_max      24.5725
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    1.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.895
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Triumph
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_diffrn_radiation_probe          X-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              K780
_diffrn_source_voltage           50
_diffrn_source_current           30
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker Apex-II CCD'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 three-axis goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            68396
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_theta_min         1.656
_diffrn_reflns_theta_max         25.105
_diffrn_reflns_theta_full        25.105
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7861
_reflns_number_gt                6444
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       'Bruker BIS 2021.1.0.5/14-Jul-2021'
_computing_cell_refinement       'SAINT V8.41'
_computing_data_reduction        'SAINT V8.41'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXle (Hübschle 2011)'
_computing_publication_material  ?
_refine_special_details          
;All non-hydrogen atoms were refined as anisotropic ellipsoids without distance 
restraints and with a global rigid body restraint on ADPs. A disordered phenyl 
group was refined to a 1:1 occupancy in each orientation. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+6.3831P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7861
_refine_ls_number_parameters     572
_refine_ls_number_restraints     598
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.729
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.086
_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'
B B 0.0013 0.0007 '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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.23302(2) 0.28351(2) 0.61779(2) 0.01436(6) Uani 1 1 d . . . . .
Sb2 Sb 0.23235(2) 0.39492(2) 0.83294(2) 0.02078(7) Uani 1 1 d . . . . .
Cl1 Cl 0.54981(7) 0.19246(6) 0.58961(7) 0.0373(3) Uani 1 1 d . . . . .
Cl2 Cl 0.71257(6) 0.30238(7) 0.64847(7) 0.0452(3) Uani 1 1 d . . . . .
Cl3 Cl 0.66184(6) 0.44932(6) 0.71412(6) 0.0360(3) Uani 1 1 d . . . . .
Cl4 Cl 0.45139(6) 0.48046(5) 0.73260(6) 0.0275(2) Uani 1 1 d . . . . .
P1 P 0.29532(7) 0.35218(5) 0.43296(6) 0.0220(2) Uani 1 1 d . . . . .
O1 O 0.36372(15) 0.24360(12) 0.61025(15) 0.0201(5) Uani 1 1 d . . . . .
O2 O 0.32028(15) 0.36314(12) 0.67174(14) 0.0174(5) Uani 1 1 d . . . . .
O3 O 0.24597(17) 0.34219(12) 0.50632(14) 0.0219(5) Uani 1 1 d . . . . .
C3 C 0.1817(2) 0.19959(18) 0.5351(2) 0.0191(7) Uani 1 1 d . . . . .
C4 C 0.1058(2) 0.21172(19) 0.4718(2) 0.0242(8) Uani 1 1 d . . . . .
H4 H 0.071681 0.254577 0.469969 0.029 Uiso 1 1 calc R U . . .
C5 C 0.0794(3) 0.1613(2) 0.4110(2) 0.0306(9) Uani 1 1 d . . . . .
H5 H 0.028278 0.170403 0.366822 0.037 Uiso 1 1 calc R U . . .
C6 C 0.1260(3) 0.0988(2) 0.4138(2) 0.0290(9) Uani 1 1 d . . . . .
H6 H 0.106361 0.064180 0.372490 0.035 Uiso 1 1 calc R U . . .
C7 C 0.2016(3) 0.08579(19) 0.4769(2) 0.0252(8) Uani 1 1 d . . . . .
H7 H 0.233947 0.042160 0.478886 0.030 Uiso 1 1 calc R U . . .
C8 C 0.2306(3) 0.13613(18) 0.5372(2) 0.0224(8) Uani 1 1 d . . . . .
H8 H 0.283521 0.127495 0.579880 0.027 Uiso 1 1 calc R U . . .
C9 C 0.1118(2) 0.34755(18) 0.6140(2) 0.0162(7) Uani 1 1 d . . . . .
C10 C 0.1185(3) 0.42066(19) 0.6120(2) 0.0235(8) Uani 1 1 d . . . . .
H10 H 0.178248 0.442771 0.616433 0.028 Uiso 1 1 calc R U . . .
C11 C 0.0373(3) 0.4605(2) 0.6034(3) 0.0372(10) Uani 1 1 d . . . . .
H11 H 0.041416 0.510253 0.602058 0.045 Uiso 1 1 calc R U . . .
C12 C -0.0493(3) 0.4288(2) 0.5969(3) 0.0494(13) Uani 1 1 d . . . . .
H12 H -0.104601 0.456801 0.591202 0.059 Uiso 1 1 calc R U . . .
C13 C -0.0565(3) 0.3565(2) 0.5987(3) 0.0425(11) Uani 1 1 d . . . . .
H13 H -0.116569 0.334796 0.594160 0.051 Uiso 1 1 calc R U . . .
C14 C 0.0241(2) 0.3160(2) 0.6071(2) 0.0249(8) Uani 1 1 d . . . . .
H14 H 0.019424 0.266235 0.608241 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4341(2) 0.28798(18) 0.6349(2) 0.0184(7) Uani 1 1 d . . . . .
C16 C 0.5265(2) 0.2732(2) 0.6291(2) 0.0232(8) Uani 1 1 d . . . . .
C17 C 0.5971(2) 0.3225(2) 0.6544(2) 0.0264(8) Uani 1 1 d . . . . .
C18 C 0.5749(2) 0.3872(2) 0.6850(2) 0.0246(8) Uani 1 1 d . . . . .
C19 C 0.4816(2) 0.40198(18) 0.6925(2) 0.0181(7) Uani 1 1 d . . . . .
C20 C 0.4110(2) 0.35263(18) 0.6671(2) 0.0169(7) Uani 1 1 d . . . . .
C21 C 0.3934(3) 0.41139(19) 0.4592(2) 0.0246(8) Uani 1 1 d . . . . .
H21A H 0.444722 0.387620 0.497720 0.030 Uiso 1 1 calc R U . . .
H21B H 0.417599 0.423581 0.408212 0.030 Uiso 1 1 calc R U . . .
C22 C 0.3660(3) 0.47868(19) 0.4996(2) 0.0277(9) Uani 1 1 d . . . . .
H22A H 0.321932 0.505830 0.458886 0.042 Uiso 1 1 calc R U . . .
H22B H 0.422624 0.506755 0.519301 0.042 Uiso 1 1 calc R U . . .
H22C H 0.335715 0.466639 0.546674 0.042 Uiso 1 1 calc R U . . .
C23 C 0.3367(3) 0.2704(2) 0.3987(3) 0.0322(10) Uani 1 1 d . . . . .
H23A H 0.382249 0.249601 0.444982 0.039 Uiso 1 1 calc R U . . .
H23B H 0.282523 0.237703 0.385630 0.039 Uiso 1 1 calc R U . . .
C24 C 0.3839(3) 0.2760(2) 0.3227(3) 0.0381(11) Uani 1 1 d . . . . .
H24A H 0.405120 0.229389 0.308636 0.057 Uiso 1 1 calc R U . . .
H24B H 0.438285 0.307656 0.335151 0.057 Uiso 1 1 calc R U . . .
H24C H 0.338634 0.294600 0.275737 0.057 Uiso 1 1 calc R U . . .
C25 C 0.2151(3) 0.3911(2) 0.3485(2) 0.0365(10) Uani 1 1 d . . . . .
H25A H 0.198033 0.438647 0.365281 0.044 Uiso 1 1 calc R U . . .
H25B H 0.247695 0.396515 0.300693 0.044 Uiso 1 1 calc R U . . .
C26 C 0.1253(4) 0.3491(4) 0.3209(3) 0.0742(19) Uani 1 1 d . . . . .
H26A H 0.086063 0.372606 0.273600 0.111 Uiso 1 1 calc R U . . .
H26B H 0.090538 0.345912 0.366838 0.111 Uiso 1 1 calc R U . . .
H26C H 0.141440 0.301830 0.304519 0.111 Uiso 1 1 calc R U . . .
C28 C 0.3934(3) 0.41717(19) 0.9781(2) 0.0288(9) Uani 1 1 d . . . . .
H28 H 0.424401 0.430076 0.933877 0.035 Uiso 1 1 calc R U . . .
C29 C 0.4436(3) 0.4157(2) 1.0585(3) 0.0366(10) Uani 1 1 d . . . . .
H29 H 0.509005 0.426537 1.069327 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3986(3) 0.3985(2) 1.1227(3) 0.0412(11) Uani 1 1 d . . . . .
H30 H 0.433060 0.397018 1.177961 0.049 Uiso 1 1 calc R U . . .
C31 C 0.3037(3) 0.3836(2) 1.1071(3) 0.0436(11) Uani 1 1 d . . . . .
H31 H 0.272293 0.372928 1.151700 0.052 Uiso 1 1 calc R U . . .
C32 C 0.2537(3) 0.3839(2) 1.0262(2) 0.0292(9) Uani 1 1 d . . . . .
H32 H 0.188246 0.373091 1.015456 0.035 Uiso 1 1 calc R U . . .
C33 C 0.2989(2) 0.40007(18) 0.9614(2) 0.0206(8) Uani 1 1 d . . . . .
C34 C 0.0907(3) 0.41791(19) 0.8509(2) 0.0258(8) Uani 1 1 d . . . . .
C1 C 0.2366(2) 0.23203(18) 0.7410(2) 0.0181(7) Uani 1 1 d . . . . .
C2 C 0.2351(2) 0.27691(17) 0.8315(2) 0.0179(7) Uani 1 1 d . . . . .
B3 B 0.1377(3) 0.2301(2) 0.7862(3) 0.0193(8) Uani 1 1 d . . . . .
H3 H 0.069331 0.255530 0.757875 0.023 Uiso 1 1 calc R U . . .
B4 B 0.1802(3) 0.1532(2) 0.7439(3) 0.0191(8) Uani 1 1 d . . . . .
H4A H 0.138814 0.126795 0.687695 0.023 Uiso 1 1 calc R U . . .
B5 B 0.3053(3) 0.1583(2) 0.7610(3) 0.0205(9) Uani 1 1 d . . . . .
H5A H 0.347216 0.135273 0.716443 0.025 Uiso 1 1 calc R U . . .
B6 B 0.3376(3) 0.2387(2) 0.8141(2) 0.0186(8) Uani 1 1 d . . . . .
H6A H 0.400220 0.270089 0.803976 0.022 Uiso 1 1 calc R U . . .
B7 B 0.1794(3) 0.2284(2) 0.8953(3) 0.0232(9) Uani 1 1 d . . . . .
H7A H 0.137910 0.251884 0.939923 0.028 Uiso 1 1 calc R U . . .
B8 B 0.1445(3) 0.1492(2) 0.8413(3) 0.0223(9) Uani 1 1 d . . . . .
H8A H 0.079508 0.120092 0.849883 0.027 Uiso 1 1 calc R U . . .
B9 B 0.2493(3) 0.1047(2) 0.8262(3) 0.0237(9) Uani 1 1 d . . . . .
H9 H 0.254162 0.046030 0.824932 0.028 Uiso 1 1 calc R U . . .
B10 B 0.3473(3) 0.1578(2) 0.8696(3) 0.0225(9) Uani 1 1 d . . . . .
H10A H 0.417469 0.134483 0.897029 0.027 Uiso 1 1 calc R U . . .
B11 B 0.3039(3) 0.2334(2) 0.9127(3) 0.0224(9) Uani 1 1 d . . . . .
H11A H 0.345221 0.260209 0.968598 0.027 Uiso 1 1 calc R U . . .
B12 B 0.2480(3) 0.1508(2) 0.9197(3) 0.0239(9) Uani 1 1 d . . . . .
H12A H 0.251751 0.122498 0.980112 0.029 Uiso 1 1 calc R U . . .
C35 C 0.0758(6) 0.4886(4) 0.8278(5) 0.043(2) Uani 0.539(5) 1 d . . P A 1
H35 H 0.123157 0.515733 0.809266 0.052 Uiso 0.539(5) 1 calc R U P A 1
C36 C -0.0120(7) 0.5169(5) 0.8333(6) 0.060(3) Uani 0.539(5) 1 d . . P A 1
H36 H -0.024060 0.564941 0.819776 0.072 Uiso 0.539(5) 1 calc R U P A 1
C37 C -0.0792(15) 0.4784(11) 0.8571(17) 0.048(4) Uani 0.539(5) 1 d . . P A 1
H37 H -0.138524 0.498889 0.860353 0.058 Uiso 0.539(5) 1 calc R U P A 1
C38 C -0.0622(6) 0.4079(4) 0.8772(5) 0.038(2) Uani 0.539(5) 1 d . . P A 1
H38 H -0.109726 0.379916 0.894340 0.046 Uiso 0.539(5) 1 calc R U P A 1
C39 C 0.0252(5) 0.3790(4) 0.8719(5) 0.0307(18) Uani 0.539(5) 1 d . . P A 1
H39 H 0.036852 0.330554 0.883722 0.037 Uiso 0.539(5) 1 calc R U P A 1
C35B C 0.0711(6) 0.4587(5) 0.9218(6) 0.041(3) Uani 0.461(5) 1 d . . P A 2
H35B H 0.122022 0.470320 0.965207 0.049 Uiso 0.461(5) 1 calc R U P A 2
C36B C -0.0190(7) 0.4809(6) 0.9278(6) 0.050(3) Uani 0.461(5) 1 d . . P A 2
H36B H -0.028890 0.508665 0.973584 0.061 Uiso 0.461(5) 1 calc R U P A 2
C37B C -0.0940(13) 0.4624(11) 0.8669(15) 0.025(4) Uani 0.461(5) 1 d . . P A 2
H37B H -0.156062 0.476492 0.871532 0.030 Uiso 0.461(5) 1 calc R U P A 2
C38B C -0.0799(6) 0.4241(5) 0.8000(5) 0.030(2) Uani 0.461(5) 1 d . . P A 2
H38B H -0.131701 0.412619 0.757395 0.036 Uiso 0.461(5) 1 calc R U P A 2
C39B C 0.0105(5) 0.4020(4) 0.7945(5) 0.026(2) Uani 0.461(5) 1 d . . P A 2
H39B H 0.017448 0.373682 0.748280 0.032 Uiso 0.461(5) 1 calc R U P A 2


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 O1 2.057(2) . ?
Sb1 O2 2.063(2) . ?
Sb1 C9 2.122(3) . ?
Sb1 C3 2.138(3) . ?
Sb1 O3 2.178(2) . ?
Sb1 C1 2.236(3) . ?
Sb2 C33 2.149(3) . ?
Sb2 C34 2.161(4) . ?
Sb2 C2 2.247(3) . ?
Cl1 C16 1.724(4) . ?
Cl2 C17 1.728(3) . ?
Cl3 C18 1.725(4) . ?
Cl4 C19 1.720(4) . ?
P1 O3 1.517(2) . ?
P1 C25 1.793(4) . ?
P1 C23 1.794(4) . ?
P1 C21 1.798(4) . ?
O1 C15 1.325(4) . ?
O2 C20 1.340(4) . ?
C3 C4 1.383(5) . ?
C3 C8 1.396(5) . ?
C4 C5 1.385(5) . ?
C5 C6 1.363(5) . ?
C6 C7 1.380(5) . ?
C7 C8 1.385(5) . ?
C9 C14 1.386(5) . ?
C9 C10 1.396(5) . ?
C10 C11 1.379(5) . ?
C11 C12 1.373(6) . ?
C12 C13 1.380(6) . ?
C13 C14 1.381(5) . ?
C15 C16 1.381(5) . ?
C15 C20 1.403(5) . ?
C16 C17 1.392(5) . ?
C17 C18 1.390(6) . ?
C18 C19 1.401(5) . ?
C19 C20 1.391(5) . ?
C21 C22 1.528(5) . ?
C23 C24 1.529(5) . ?
C25 C26 1.518(6) . ?
C28 C33 1.379(5) . ?
C28 C29 1.383(5) . ?
C29 C30 1.373(6) . ?
C30 C31 1.375(6) . ?
C31 C32 1.388(6) . ?
C32 C33 1.379(5) . ?
C34 C39 1.296(8) . ?
C34 C39B 1.376(8) . ?
C34 C35 1.403(8) . ?
C34 C35B 1.467(9) . ?
C1 B4 1.711(5) . ?
C1 B6 1.713(5) . ?
C1 B5 1.715(5) . ?
C1 C2 1.716(5) . ?
C1 B3 1.724(5) . ?
C2 B7 1.703(5) . ?
C2 B3 1.712(5) . ?
C2 B6 1.717(5) . ?
C2 B11 1.719(5) . ?
B3 B4 1.777(5) . ?
B3 B7 1.779(6) . ?
B3 B8 1.779(6) . ?
B4 B8 1.767(6) . ?
B4 B5 1.776(5) . ?
B4 B9 1.781(6) . ?
B5 B10 1.771(6) . ?
B5 B9 1.773(6) . ?
B5 B6 1.781(6) . ?
B6 B11 1.773(6) . ?
B6 B10 1.782(6) . ?
B7 B11 1.767(6) . ?
B7 B8 1.773(6) . ?
B7 B12 1.781(6) . ?
B8 B12 1.782(6) . ?
B8 B9 1.789(6) . ?
B9 B12 1.770(6) . ?
B9 B10 1.776(6) . ?
B10 B11 1.768(6) . ?
B10 B12 1.781(6) . ?
B11 B12 1.780(6) . ?
C35 C36 1.394(12) . ?
C36 C37 1.329(18) . ?
C37 C38 1.39(2) . ?
C38 C39 1.394(11) . ?
C35B C36B 1.387(12) . ?
C36B C37B 1.38(3) . ?
C37B C38B 1.36(3) . ?
C38B C39B 1.389(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sb1 O2 78.67(9) . . ?
O1 Sb1 C9 165.72(11) . . ?
O2 Sb1 C9 91.42(11) . . ?
O1 Sb1 C3 84.26(11) . . ?
O2 Sb1 C3 159.06(11) . . ?
C9 Sb1 C3 102.91(13) . . ?
O1 Sb1 O3 85.33(9) . . ?
O2 Sb1 O3 80.98(9) . . ?
C9 Sb1 O3 82.96(11) . . ?
C3 Sb1 O3 85.65(11) . . ?
O1 Sb1 C1 91.30(11) . . ?
O2 Sb1 C1 91.37(11) . . ?
C9 Sb1 C1 99.27(12) . . ?
C3 Sb1 C1 101.13(13) . . ?
O3 Sb1 C1 172.11(11) . . ?
C33 Sb2 C34 96.92(13) . . ?
C33 Sb2 C2 92.88(12) . . ?
C34 Sb2 C2 102.88(13) . . ?
O3 P1 C25 109.49(17) . . ?
O3 P1 C23 111.71(16) . . ?
C25 P1 C23 108.8(2) . . ?
O3 P1 C21 110.61(15) . . ?
C25 P1 C21 107.03(19) . . ?
C23 P1 C21 109.10(18) . . ?
C15 O1 Sb1 113.9(2) . . ?
C20 O2 Sb1 113.0(2) . . ?
P1 O3 Sb1 148.61(15) . . ?
C4 C3 C8 119.4(3) . . ?
C4 C3 Sb1 119.0(3) . . ?
C8 C3 Sb1 121.1(3) . . ?
C3 C4 C5 119.9(3) . . ?
C6 C5 C4 120.8(4) . . ?
C5 C6 C7 119.9(4) . . ?
C6 C7 C8 120.3(3) . . ?
C7 C8 C3 119.7(3) . . ?
C14 C9 C10 119.7(3) . . ?
C14 C9 Sb1 119.2(3) . . ?
C10 C9 Sb1 120.9(2) . . ?
C11 C10 C9 119.3(3) . . ?
C12 C11 C10 120.6(4) . . ?
C11 C12 C13 120.5(4) . . ?
C12 C13 C14 119.6(4) . . ?
C13 C14 C9 120.3(4) . . ?
O1 C15 C16 122.9(3) . . ?
O1 C15 C20 116.9(3) . . ?
C16 C15 C20 120.2(3) . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 Cl1 117.7(3) . . ?
C17 C16 Cl1 122.1(3) . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 Cl2 120.3(3) . . ?
C16 C17 Cl2 119.6(3) . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 Cl3 120.2(3) . . ?
C19 C18 Cl3 120.0(3) . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 Cl4 118.6(3) . . ?
C18 C19 Cl4 121.4(3) . . ?
O2 C20 C19 123.4(3) . . ?
O2 C20 C15 117.0(3) . . ?
C19 C20 C15 119.6(3) . . ?
C22 C21 P1 112.0(3) . . ?
C24 C23 P1 114.6(3) . . ?
C26 C25 P1 114.0(3) . . ?
C33 C28 C29 120.6(4) . . ?
C30 C29 C28 119.9(4) . . ?
C29 C30 C31 120.0(4) . . ?
C30 C31 C32 120.1(4) . . ?
C33 C32 C31 120.0(4) . . ?
C28 C33 C32 119.3(3) . . ?
C28 C33 Sb2 116.9(3) . . ?
C32 C33 Sb2 123.7(3) . . ?
C39 C34 C35 122.5(6) . . ?
C39B C34 C35B 112.8(5) . . ?
C39 C34 Sb2 132.3(4) . . ?
C39B C34 Sb2 124.3(4) . . ?
C35 C34 Sb2 105.0(4) . . ?
C35B C34 Sb2 122.6(4) . . ?
B4 C1 B6 113.2(3) . . ?
B4 C1 B5 62.5(2) . . ?
B6 C1 B5 62.6(2) . . ?
B4 C1 C2 109.3(3) . . ?
B6 C1 C2 60.1(2) . . ?
B5 C1 C2 109.9(3) . . ?
B4 C1 B3 62.3(2) . . ?
B6 C1 B3 111.4(3) . . ?
B5 C1 B3 113.2(3) . . ?
C2 C1 B3 59.7(2) . . ?
B4 C1 Sb1 118.5(2) . . ?
B6 C1 Sb1 118.4(2) . . ?
B5 C1 Sb1 116.7(2) . . ?
C2 C1 Sb1 124.1(2) . . ?
B3 C1 Sb1 120.9(2) . . ?
B7 C2 B3 62.8(2) . . ?
B7 C2 C1 110.1(3) . . ?
B3 C2 C1 60.4(2) . . ?
B7 C2 B6 112.9(3) . . ?
B3 C2 B6 111.7(3) . . ?
C1 C2 B6 59.9(2) . . ?
B7 C2 B11 62.2(2) . . ?
B3 C2 B11 113.3(3) . . ?
C1 C2 B11 109.4(3) . . ?
B6 C2 B11 62.1(2) . . ?
B7 C2 Sb2 121.7(2) . . ?
B3 C2 Sb2 120.6(2) . . ?
C1 C2 Sb2 120.6(2) . . ?
B6 C2 Sb2 116.3(2) . . ?
B11 C2 Sb2 118.8(2) . . ?
C2 B3 C1 59.9(2) . . ?
C2 B3 B4 106.5(3) . . ?
C1 B3 B4 58.5(2) . . ?
C2 B3 B7 58.4(2) . . ?
C1 B3 B7 106.2(3) . . ?
B4 B3 B7 107.5(3) . . ?
C2 B3 B8 105.4(3) . . ?
C1 B3 B8 105.3(3) . . ?
B4 B3 B8 59.6(2) . . ?
B7 B3 B8 59.8(2) . . ?
C1 B4 B8 106.3(3) . . ?
C1 B4 B5 58.9(2) . . ?
B8 B4 B5 108.3(3) . . ?
C1 B4 B3 59.2(2) . . ?
B8 B4 B3 60.3(2) . . ?
B5 B4 B3 107.8(3) . . ?
C1 B4 B9 105.8(3) . . ?
B8 B4 B9 60.6(2) . . ?
B5 B4 B9 59.8(2) . . ?
B3 B4 B9 108.4(3) . . ?
C1 B5 B10 106.1(3) . . ?
C1 B5 B9 106.0(3) . . ?
B10 B5 B9 60.2(2) . . ?
C1 B5 B4 58.7(2) . . ?
B10 B5 B4 108.0(3) . . ?
B9 B5 B4 60.2(2) . . ?
C1 B5 B6 58.6(2) . . ?
B10 B5 B6 60.2(2) . . ?
B9 B5 B6 107.9(3) . . ?
B4 B5 B6 106.9(3) . . ?
C1 B6 C2 60.0(2) . . ?
C1 B6 B11 107.1(3) . . ?
C2 B6 B11 59.0(2) . . ?
C1 B6 B5 58.8(2) . . ?
C2 B6 B5 106.8(3) . . ?
B11 B6 B5 107.8(3) . . ?
C1 B6 B10 105.7(3) . . ?
C2 B6 B10 105.7(3) . . ?
B11 B6 B10 59.7(2) . . ?
B5 B6 B10 59.6(2) . . ?
C2 B7 B11 59.3(2) . . ?
C2 B7 B8 106.1(3) . . ?
B11 B7 B8 108.3(3) . . ?
C2 B7 B3 58.9(2) . . ?
B11 B7 B3 107.9(3) . . ?
B8 B7 B3 60.1(2) . . ?
C2 B7 B12 106.4(3) . . ?
B11 B7 B12 60.2(2) . . ?
B8 B7 B12 60.2(2) . . ?
B3 B7 B12 108.2(3) . . ?
B4 B8 B7 108.2(3) . . ?
B4 B8 B3 60.1(2) . . ?
B7 B8 B3 60.1(2) . . ?
B4 B8 B12 107.9(3) . . ?
B7 B8 B12 60.1(2) . . ?
B3 B8 B12 108.2(3) . . ?
B4 B8 B9 60.1(2) . . ?
B7 B8 B9 107.6(3) . . ?
B3 B8 B9 108.0(3) . . ?
B12 B8 B9 59.4(2) . . ?
B12 B9 B5 108.3(3) . . ?
B12 B9 B10 60.3(2) . . ?
B5 B9 B10 59.9(2) . . ?
B12 B9 B4 107.8(3) . . ?
B5 B9 B4 60.0(2) . . ?
B10 B9 B4 107.6(3) . . ?
B12 B9 B8 60.1(2) . . ?
B5 B9 B8 107.5(3) . . ?
B10 B9 B8 107.8(3) . . ?
B4 B9 B8 59.3(2) . . ?
B11 B10 B5 108.4(3) . . ?
B11 B10 B9 108.0(3) . . ?
B5 B10 B9 60.0(2) . . ?
B11 B10 B12 60.2(2) . . ?
B5 B10 B12 107.9(3) . . ?
B9 B10 B12 59.7(2) . . ?
B11 B10 B6 59.9(2) . . ?
B5 B10 B6 60.2(2) . . ?
B9 B10 B6 107.7(3) . . ?
B12 B10 B6 107.7(3) . . ?
C2 B11 B7 58.5(2) . . ?
C2 B11 B10 106.2(3) . . ?
B7 B11 B10 108.4(3) . . ?
C2 B11 B6 58.9(2) . . ?
B7 B11 B6 107.2(3) . . ?
B10 B11 B6 60.4(2) . . ?
C2 B11 B12 105.8(3) . . ?
B7 B11 B12 60.3(2) . . ?
B10 B11 B12 60.3(2) . . ?
B6 B11 B12 108.2(3) . . ?
B9 B12 B11 107.8(3) . . ?
B9 B12 B7 108.1(3) . . ?
B11 B12 B7 59.5(2) . . ?
B9 B12 B10 60.0(2) . . ?
B11 B12 B10 59.5(2) . . ?
B7 B12 B10 107.2(3) . . ?
B9 B12 B8 60.5(2) . . ?
B11 B12 B8 107.3(3) . . ?
B7 B12 B8 59.7(2) . . ?
B10 B12 B8 107.9(3) . . ?
C36 C35 C34 116.7(7) . . ?
C37 C36 C35 121.7(12) . . ?
C36 C37 C38 119.6(16) . . ?
C37 C38 C39 119.2(10) . . ?
C34 C39 C38 120.1(7) . . ?
C36B C35B C34 122.4(7) . . ?
C37B C36B C35B 119.5(12) . . ?
C38B C37B C36B 120.4(15) . . ?
C37B C38B C39B 119.7(11) . . ?
C34 C39B C38B 125.0(7) . . ?

####################################################################### 
# 
# 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_as135vr
_database_code_depnum_ccdc_archive 'CCDC 2514938'
loop_
_audit_author_name
_audit_author_address
'Tyler A. Kerr'
;University of California, Los Angeles
United States of America
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V154 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C46 H47 B10 Cl14 O5 P Sb2'
_chemical_formula_moiety         'C44 H45 B10 Cl8 O5 P Sb2, 2(C H Cl3)'
_chemical_formula_weight         1558.70
_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'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1762(14)
_cell_length_b                   13.5391(14)
_cell_length_c                   18.6724(19)
_cell_angle_alpha                71.828(2)
_cell_angle_beta                 74.388(2)
_cell_angle_gamma                82.052(2)
_cell_volume                     3042.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      2.213
_cell_measurement_theta_max      26.512
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6632
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.822
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Triumph
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_diffrn_radiation_probe          X-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              K780
_diffrn_source_voltage           50
_diffrn_source_current           30
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker Apex-II CCD'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 three-axis goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            48340
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_theta_min         1.683
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13847
_reflns_number_gt                10551
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       
'Bruker BIS 2021.1.0.5/14-Jul-2021 and APEX3_2019.11-0'
_computing_cell_refinement       'SAINT V8.41'
_computing_data_reduction        'SAINT V8.41'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXle (Hübschle 2011)'
_computing_publication_material  ?
_refine_special_details          
;All non-hydrogen atoms were refined as anisotropic ellipsoids. A disordered arm 
of the triethylphosphine oxide was refined with ADP restraints, and C39 and C39b
 were constrained to the same ADP. Bond lengths were restrained to 1.54A and the
 P1-C39 and P1-C39b bond length was restrained to a similar value. Heavily 
disordered chloroform molecules (two molecules over 3 positions each) were 
refined to occpuancies of approximately 44%, 41%, and 15%. ADPs were restrained 
to similar values. All hydrogen atoms were refined using a riding model. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²+8.7541P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13847
_refine_ls_number_parameters     867
_refine_ls_number_restraints     1099
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.121
_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'
B B 0.0013 0.0007 '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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.63894(2) 0.22841(2) 0.82656(2) 0.01440(7) Uani 1 1 d . . . . .
Sb2 Sb 0.68329(2) 0.52021(2) 0.64320(2) 0.01199(7) Uani 1 1 d . . . . .
Cl1 Cl 1.01132(8) 0.27022(10) 0.81773(7) 0.0287(3) Uani 1 1 d . . . . .
Cl2 Cl 1.03574(8) 0.28395(10) 0.97864(7) 0.0295(3) Uani 1 1 d . . . . .
Cl3 Cl 0.83542(9) 0.28988(10) 1.11106(7) 0.0292(3) Uani 1 1 d . . . . .
Cl4 Cl 0.60988(8) 0.28513(10) 1.08415(6) 0.0283(3) Uani 1 1 d . . . . .
Cl5 Cl 1.04491(8) 0.54185(9) 0.67138(6) 0.0241(2) Uani 1 1 d . . . . .
Cl6 Cl 1.03444(9) 0.56214(10) 0.83747(7) 0.0273(3) Uani 1 1 d . . . . .
Cl7 Cl 0.81680(9) 0.55833(10) 0.95684(7) 0.0296(3) Uani 1 1 d . . . . .
Cl8 Cl 0.61287(8) 0.51799(9) 0.91529(6) 0.0246(2) Uani 1 1 d . . . . .
P1 P 0.72836(10) 0.77823(9) 0.63157(8) 0.0260(3) Uani 1 1 d D . . . .
O1 O 0.7890(2) 0.2565(2) 0.81740(16) 0.0169(6) Uani 1 1 d . . . . .
O2 O 0.6211(2) 0.2652(2) 0.92776(16) 0.0176(6) Uani 1 1 d . . . . .
O3 O 0.8359(2) 0.5047(2) 0.65514(16) 0.0151(6) Uani 1 1 d . . . . .
O4 O 0.6622(2) 0.4683(2) 0.76294(16) 0.0153(6) Uani 1 1 d . . . . .
O5 O 0.6871(2) 0.6695(2) 0.66310(16) 0.0187(6) Uani 1 1 d . . . . .
C1 C 0.6934(3) 0.2470(3) 0.6995(2) 0.0156(8) Uani 1 1 d . . . . .
C2 C 0.7073(3) 0.3606(3) 0.6293(2) 0.0125(8) Uani 1 1 d . . . . .
C3 C 0.6520(4) 0.0656(3) 0.8750(2) 0.0211(9) Uani 1 1 d . . . . .
C4 C 0.7502(4) 0.0189(4) 0.8838(3) 0.0428(15) Uani 1 1 d . . . . .
H4A H 0.810758 0.058997 0.862788 0.051 Uiso 1 1 calc R U . . .
C5 C 0.7605(5) -0.0858(5) 0.9231(4) 0.064(2) Uani 1 1 d . . . . .
H5A H 0.828045 -0.117654 0.928345 0.077 Uiso 1 1 calc R U . . .
C6 C 0.6724(5) -0.1437(4) 0.9545(4) 0.0519(16) Uani 1 1 d . . . . .
H6A H 0.679107 -0.214945 0.982969 0.062 Uiso 1 1 calc R U . . .
C7 C 0.5755(4) -0.0990(4) 0.9448(3) 0.0333(12) Uani 1 1 d . . . . .
H7A H 0.515640 -0.140032 0.964806 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5641(4) 0.0070(4) 0.9055(3) 0.0270(10) Uani 1 1 d . . . . .
H8A H 0.496525 0.038406 0.899920 0.032 Uiso 1 1 calc R U . . .
C9 C 0.4775(3) 0.2819(4) 0.8341(2) 0.0191(9) Uani 1 1 d . . . . .
C10 C 0.4131(3) 0.2276(4) 0.8131(3) 0.0243(10) Uani 1 1 d . . . . .
H10A H 0.440432 0.167909 0.796012 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3081(3) 0.2628(4) 0.8178(3) 0.0304(11) Uani 1 1 d . . . . .
H11A H 0.262770 0.226549 0.804197 0.036 Uiso 1 1 calc R U . . .
C12 C 0.2691(3) 0.3493(4) 0.8418(3) 0.0298(11) Uani 1 1 d . . . . .
H12A H 0.197593 0.373687 0.843331 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3326(3) 0.4013(4) 0.8637(3) 0.0257(10) Uani 1 1 d . . . . .
H13 H 0.304493 0.460357 0.881354 0.031 Uiso 1 1 calc R U . . .
C14 C 0.4387(3) 0.3674(3) 0.8602(2) 0.0214(9) Uani 1 1 d . . . . .
H14 H 0.482898 0.402652 0.875561 0.026 Uiso 1 1 calc R U . . .
C15 C 0.8042(3) 0.2651(3) 0.8834(2) 0.0161(9) Uani 1 1 d . . . . .
C16 C 0.9025(3) 0.2707(4) 0.8944(2) 0.0206(9) Uani 1 1 d . . . . .
C17 C 0.9128(3) 0.2790(4) 0.9645(2) 0.0206(9) Uani 1 1 d . . . . .
C18 C 0.8226(3) 0.2821(4) 1.0236(2) 0.0210(9) Uani 1 1 d . . . . .
C19 C 0.7230(3) 0.2783(4) 1.0128(2) 0.0199(9) Uani 1 1 d . . . . .
C20 C 0.7132(3) 0.2686(3) 0.9431(2) 0.0177(9) Uani 1 1 d . . . . .
C21 C 0.5148(3) 0.5507(3) 0.6667(2) 0.0153(8) Uani 1 1 d . . . . .
C22 C 0.4514(3) 0.5198(3) 0.6304(2) 0.0168(9) Uani 1 1 d . . . . .
H22 H 0.481623 0.481301 0.594230 0.020 Uiso 1 1 calc R U . . .
C23 C 0.3422(3) 0.5454(4) 0.6469(2) 0.0209(9) Uani 1 1 d . . . . .
H23 H 0.297858 0.522056 0.623605 0.025 Uiso 1 1 calc R U . . .
C24 C 0.2998(3) 0.6049(4) 0.6975(2) 0.0242(10) Uani 1 1 d . . . . .
H24 H 0.226400 0.624529 0.707502 0.029 Uiso 1 1 calc R U . . .
C25 C 0.3635(3) 0.6360(4) 0.7333(2) 0.0229(10) Uani 1 1 d . . . . .
H25 H 0.333992 0.677067 0.767743 0.028 Uiso 1 1 calc R U . . .
C26 C 0.4705(3) 0.6072(3) 0.7190(2) 0.0190(9) Uani 1 1 d . . . . .
H26 H 0.513759 0.626356 0.745274 0.023 Uiso 1 1 calc R U . . .
C27 C 0.7339(3) 0.6007(3) 0.5221(2) 0.0154(8) Uani 1 1 d . . . . .
C28 C 0.6581(3) 0.6426(3) 0.4801(2) 0.0216(10) Uani 1 1 d . . . . .
H28 H 0.585657 0.631204 0.504118 0.026 Uiso 1 1 calc R U . . .
C29 C 0.6881(4) 0.7016(4) 0.4025(3) 0.0294(11) Uani 1 1 d . . . . .
H29 H 0.636449 0.730295 0.373489 0.035 Uiso 1 1 calc R U . . .
C30 C 0.7939(4) 0.7178(4) 0.3682(3) 0.0305(12) Uani 1 1 d . . . . .
H30 H 0.814588 0.758265 0.315562 0.037 Uiso 1 1 calc R U . . .
C31 C 0.8690(3) 0.6759(4) 0.4096(3) 0.0244(10) Uani 1 1 d . . . . .
H31 H 0.941312 0.687139 0.385168 0.029 Uiso 1 1 calc R U . . .
C32 C 0.8404(3) 0.6172(3) 0.4871(2) 0.0191(9) Uani 1 1 d . . . . .
H32 H 0.892662 0.588829 0.515653 0.023 Uiso 1 1 calc R U . . .
C33 C 0.8389(3) 0.5087(3) 0.7250(2) 0.0152(8) Uani 1 1 d . . . . .
C34 C 0.9278(3) 0.5291(3) 0.7422(2) 0.0177(9) Uani 1 1 d . . . . .
C35 C 0.9218(3) 0.5407(3) 0.8151(3) 0.0199(9) Uani 1 1 d . . . . .
C36 C 0.8252(3) 0.5364(4) 0.8693(2) 0.0212(9) Uani 1 1 d . . . . .
C37 C 0.7356(3) 0.5145(3) 0.8524(2) 0.0190(9) Uani 1 1 d . . . . .
C38 C 0.7432(3) 0.4940(3) 0.7831(2) 0.0149(8) Uani 1 1 d . . . . .
C39 C 0.6768(9) 0.8467(16) 0.7022(8) 0.040(2) Uani 0.810(12) 1 d D . P A 1
H39A H 0.701742 0.918182 0.680797 0.048 Uiso 0.810(12) 1 calc R U P A 1
H39B H 0.598787 0.852403 0.712431 0.048 Uiso 0.810(12) 1 calc R U P A 1
C40 C 0.7085(8) 0.7949(7) 0.7785(5) 0.069(3) Uani 0.810(12) 1 d D . P A 1
H40A H 0.785691 0.786460 0.768649 0.103 Uiso 0.810(12) 1 calc R U P A 1
H40B H 0.678780 0.726447 0.802408 0.103 Uiso 0.810(12) 1 calc R U P A 1
H40C H 0.681643 0.838422 0.813596 0.103 Uiso 0.810(12) 1 calc R U P A 1
C39B C 0.684(3) 0.837(8) 0.709(4) 0.040(2) Uani 0.190(12) 1 d D U P A 2
H39C H 0.717753 0.795116 0.750898 0.048 Uiso 0.190(12) 1 calc R U P A 2
H39D H 0.713088 0.906310 0.689564 0.048 Uiso 0.190(12) 1 calc R U P A 2
C40B C 0.566(3) 0.853(3) 0.747(3) 0.092(16) Uani 0.190(12) 1 d D U P A 2
H40D H 0.537812 0.920605 0.719481 0.138 Uiso 0.190(12) 1 calc R U P A 2
H40E H 0.557901 0.850686 0.801598 0.138 Uiso 0.190(12) 1 calc R U P A 2
H40F H 0.526561 0.797472 0.745725 0.138 Uiso 0.190(12) 1 calc R U P A 2
C41 C 0.6879(4) 0.8535(4) 0.5459(3) 0.0387(13) Uani 1 1 d . . . . .
H41A H 0.714047 0.924127 0.530026 0.046 Uiso 1 1 calc R U . . .
H41B H 0.721460 0.821311 0.503668 0.046 Uiso 1 1 calc R U . . .
C42 C 0.5686(5) 0.8636(5) 0.5547(4) 0.0547(17) Uani 1 1 d . . . . .
H42A H 0.553015 0.899009 0.504111 0.082 Uiso 1 1 calc R U . . .
H42B H 0.535321 0.904030 0.591153 0.082 Uiso 1 1 calc R U . . .
H42C H 0.540889 0.794064 0.574639 0.082 Uiso 1 1 calc R U . . .
C43 C 0.8708(4) 0.7724(4) 0.6098(3) 0.0379(14) Uani 1 1 d . . . . .
H43A H 0.893686 0.729772 0.657030 0.046 Uiso 1 1 calc R U . . .
H43B H 0.898689 0.735958 0.569392 0.046 Uiso 1 1 calc R U . . .
C44 C 0.9210(5) 0.8772(5) 0.5818(5) 0.067(2) Uani 1 1 d . . . . .
H44A H 0.998059 0.866022 0.568267 0.101 Uiso 1 1 calc R U . . .
H44B H 0.899863 0.911380 0.623167 0.101 Uiso 1 1 calc R U . . .
H44C H 0.897341 0.921420 0.535959 0.101 Uiso 1 1 calc R U . . .
B3 B 0.8186(4) 0.2830(4) 0.6485(3) 0.0175(10) Uani 1 1 d . . . . .
H3 H 0.877259 0.304429 0.673977 0.021 Uiso 1 1 calc R U . . .
B4 B 0.7828(4) 0.1525(4) 0.6723(3) 0.0221(11) Uani 1 1 d . . . . .
H4 H 0.819112 0.086946 0.713145 0.027 Uiso 1 1 calc R U . . .
B5 B 0.6475(4) 0.1573(4) 0.6703(3) 0.0201(10) Uani 1 1 d . . . . .
H5 H 0.594395 0.094629 0.710248 0.024 Uiso 1 1 calc R U . . .
B6 B 0.6011(4) 0.2891(4) 0.6458(3) 0.0152(9) Uani 1 1 d . . . . .
H6 H 0.517804 0.314828 0.669778 0.018 Uiso 1 1 calc R U . . .
B7 B 0.8070(4) 0.3453(4) 0.5514(3) 0.0179(10) Uani 1 1 d . . . . .
H7 H 0.859782 0.408353 0.511771 0.021 Uiso 1 1 calc R U . . .
B8 B 0.8538(4) 0.2150(4) 0.5769(3) 0.0230(11) Uani 1 1 d . . . . .
H8 H 0.938128 0.190816 0.554214 0.028 Uiso 1 1 calc R U . . .
B9 B 0.7480(4) 0.1367(4) 0.5909(3) 0.0262(11) Uani 1 1 d . . . . .
H9 H 0.761960 0.060192 0.577376 0.031 Uiso 1 1 calc R U . . .
B10 B 0.6348(4) 0.2203(4) 0.5751(3) 0.0237(11) Uani 1 1 d . . . . .
H10 H 0.573549 0.199807 0.551379 0.028 Uiso 1 1 calc R U . . .
B11 B 0.6723(4) 0.3498(4) 0.5504(3) 0.0195(10) Uani 1 1 d . . . . .
H11 H 0.635739 0.415863 0.510149 0.023 Uiso 1 1 calc R U . . .
B12 B 0.7642(4) 0.2556(4) 0.5163(3) 0.0236(11) Uani 1 1 d . . . . .
H12 H 0.788702 0.258166 0.453488 0.028 Uiso 1 1 calc R U . . .
Cl1_1 Cl 0.1677(2) 0.0186(2) 0.79569(17) 0.0361(7) Uani 0.4438(19) 1 d . U P B
1
Cl2_1 Cl 0.2802(3) -0.0204(3) 0.9157(2) 0.0297(8) Uani 0.4438(19) 1 d . U P B 1
Cl3_1 Cl 0.3964(2) -0.0072(3) 0.7569(2) 0.0480(9) Uani 0.4438(19) 1 d . U P B 1
Cl4_1 Cl 0.2817(3) -0.0874(3) 0.6276(2) 0.0383(9) Uani 0.4438(19) 1 d . U P B 1
Cl5_1 Cl 0.0850(3) 0.0365(2) 0.6226(2) 0.0336(7) Uani 0.4438(19) 1 d . U P B 1
Cl6_1 Cl 0.0805(3) -0.1811(2) 0.71308(19) 0.0361(7) Uani 0.4438(19) 1 d . U P B
1
C1_1 C 0.2778(9) -0.0436(10) 0.8279(7) 0.028(3) Uani 0.4438(19) 1 d . U P B 1
H1_1 H 0.273079 -0.120188 0.838776 0.034 Uiso 0.4438(19) 1 calc R U P B 1
C2_1 C 0.1506(10) -0.0894(9) 0.6286(7) 0.032(2) Uani 0.4438(19) 1 d . U P B 1
H2_1 H 0.147564 -0.109323 0.581998 0.038 Uiso 0.4438(19) 1 calc R U P B 1
Cl1B_1 Cl 0.2427(6) -0.1237(4) 0.6307(3) 0.0685(16) Uani 0.4145(19) 1 d . U P C
-2
Cl2B_1 Cl 0.2305(4) -0.0112(4) 0.9283(3) 0.0363(11) Uani 0.4145(19) 1 d . U P C
-2
Cl3B_1 Cl 0.0456(4) 0.0015(4) 0.8708(3) 0.0449(12) Uani 0.4145(19) 1 d . U P C
-2
Cl4B_1 Cl 0.0222(2) 0.0014(2) 1.02850(18) 0.0340(8) Uani 0.4145(19) 1 d . U P C
-2
Cl5B_1 Cl 0.3124(3) 0.0212(3) 0.6875(3) 0.0614(11) Uani 0.4145(19) 1 d . U P C
-2
Cl6B_1 Cl 0.0983(4) 0.0427(4) 0.6654(4) 0.0476(11) Uani 0.4145(19) 1 d . U P C
-2
C1B_1 C 0.0999(9) 0.0405(9) 0.9339(7) 0.027(3) Uani 0.4145(19) 1 d . U P C -2
H1B_1 H 0.100270 0.118252 0.916784 0.033 Uiso 0.4145(19) 1 calc R U P C -2
C2B_1 C 0.2036(13) -0.0471(11) 0.6914(9) 0.051(3) Uani 0.4145(19) 1 d . U P C
-2
H2B_1 H 0.178557 -0.092403 0.745693 0.061 Uiso 0.4145(19) 1 calc R U P C -2
Cl1C_1 Cl 0.0563(12) -0.0188(12) 0.9053(9) 0.052(4) Uani 0.142(2) 1 d . U P D 3
Cl2C_1 Cl 0.2225(13) 0.0074(13) 0.9667(8) 0.063(4) Uani 0.142(2) 1 d . U P D 3
Cl3C_1 Cl 0.2640(10) 0.0209(13) 0.8035(8) 0.069(4) Uani 0.142(2) 1 d . U P D 3
Cl4C_1 Cl -0.0465(14) -0.1450(12) 0.7752(9) 0.089(5) Uani 0.142(2) 1 d . U P D
3
Cl5C_1 Cl 0.0438(14) 0.0459(16) 0.6791(13) 0.089(7) Uani 0.142(2) 1 d . U P D 3
Cl6C_1 Cl 0.149(2) -0.1588(17) 0.6776(13) 0.114(6) Uani 0.142(2) 1 d . U P D 3
C1C_1 C 0.173(3) 0.041(3) 0.882(2) 0.048(6) Uani 0.142(2) 1 d . U P D 3
H1C_1 H 0.154470 0.117723 0.869084 0.058 Uiso 0.142(2) 1 calc R U P D 3
C2C_1 C 0.075(4) -0.090(3) 0.729(2) 0.048(6) Uani 0.142(2) 1 d . U P D 3
H2C_1 H 0.110948 -0.090739 0.769801 0.058 Uiso 0.142(2) 1 calc R U P D 3


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 O1 2.017(3) . ?
Sb1 O2 2.047(3) . ?
Sb1 C3 2.107(4) . ?
Sb1 C9 2.132(4) . ?
Sb1 C1 2.230(4) . ?
Sb2 O3 2.058(3) . ?
Sb2 O4 2.076(3) . ?
Sb2 C27 2.144(4) . ?
Sb2 C21 2.151(4) . ?
Sb2 O5 2.175(3) . ?
Sb2 C2 2.225(4) . ?
Cl1 C16 1.733(4) . ?
Cl2 C17 1.723(4) . ?
Cl3 C18 1.723(4) . ?
Cl4 C19 1.725(4) . ?
Cl5 C34 1.730(4) . ?
Cl6 C35 1.730(4) . ?
Cl7 C36 1.723(4) . ?
Cl8 C37 1.729(4) . ?
P1 O5 1.523(3) . ?
P1 C39 1.779(7) . ?
P1 C41 1.782(6) . ?
P1 C39B 1.785(18) . ?
P1 C43 1.807(5) . ?
O1 C15 1.343(5) . ?
O2 C20 1.329(5) . ?
O3 C33 1.333(5) . ?
O4 C38 1.342(5) . ?
C1 C2 1.677(5) . ?
C1 B6 1.708(6) . ?
C1 B5 1.711(6) . ?
C1 B4 1.717(6) . ?
C1 B3 1.719(6) . ?
C2 B11 1.709(6) . ?
C2 B6 1.717(6) . ?
C2 B7 1.722(6) . ?
C2 B3 1.734(6) . ?
C3 C8 1.383(6) . ?
C3 C4 1.388(7) . ?
C4 C5 1.385(7) . ?
C5 C6 1.380(8) . ?
C6 C7 1.368(8) . ?
C7 C8 1.402(7) . ?
C9 C14 1.376(6) . ?
C9 C10 1.395(6) . ?
C10 C11 1.389(6) . ?
C11 C12 1.369(7) . ?
C12 C13 1.375(7) . ?
C13 C14 1.399(6) . ?
C15 C16 1.380(6) . ?
C15 C20 1.407(5) . ?
C16 C17 1.391(6) . ?
C17 C18 1.393(6) . ?
C18 C19 1.390(6) . ?
C19 C20 1.390(6) . ?
C21 C22 1.383(6) . ?
C21 C26 1.384(6) . ?
C22 C23 1.406(5) . ?
C23 C24 1.386(6) . ?
C24 C25 1.380(6) . ?
C25 C26 1.387(6) . ?
C27 C28 1.387(6) . ?
C27 C32 1.396(5) . ?
C28 C29 1.397(6) . ?
C29 C30 1.384(6) . ?
C30 C31 1.372(7) . ?
C31 C32 1.392(6) . ?
C33 C34 1.380(6) . ?
C33 C38 1.416(5) . ?
C34 C35 1.397(6) . ?
C35 C36 1.392(6) . ?
C36 C37 1.392(6) . ?
C37 C38 1.381(6) . ?
C39 C40 1.521(16) . ?
C39B C40B 1.54(2) . ?
C41 C42 1.527(8) . ?
C43 C44 1.528(7) . ?
B3 B8 1.778(7) . ?
B3 B4 1.781(7) . ?
B3 B7 1.783(7) . ?
B4 B8 1.773(7) . ?
B4 B9 1.781(8) . ?
B4 B5 1.785(7) . ?
B5 B10 1.758(7) . ?
B5 B6 1.762(7) . ?
B5 B9 1.769(7) . ?
B6 B11 1.768(7) . ?
B6 B10 1.773(7) . ?
B7 B8 1.747(7) . ?
B7 B12 1.763(7) . ?
B7 B11 1.772(7) . ?
B8 B12 1.769(8) . ?
B8 B9 1.782(8) . ?
B9 B12 1.765(7) . ?
B9 B10 1.777(8) . ?
B10 B11 1.773(7) . ?
B10 B12 1.798(7) . ?
B11 B12 1.778(7) . ?
Cl1_1 C1_1 1.730(13) . ?
Cl2_1 C1_1 1.771(13) . ?
Cl3_1 C1_1 1.770(11) . ?
Cl4_1 C2_1 1.726(13) . ?
Cl5_1 C2_1 1.786(12) . ?
Cl6_1 C2_1 1.788(12) . ?
Cl1B_1 C2B_1 1.702(15) . ?
Cl2B_1 C1B_1 1.754(12) . ?
Cl3B_1 C1B_1 1.768(13) . ?
Cl4B_1 C1B_1 1.744(12) . ?
Cl5B_1 C2B_1 1.784(16) . ?
Cl6B_1 C2B_1 1.780(16) . ?
Cl1C_1 C1C_1 1.73(5) . ?
Cl2C_1 C1C_1 1.78(5) . ?
Cl3C_1 C1C_1 1.69(4) . ?
Cl4C_1 C2C_1 1.75(5) . ?
Cl5C_1 C2C_1 1.83(4) . ?
Cl6C_1 C2C_1 1.58(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sb1 O2 79.67(11) . . ?
O1 Sb1 C3 97.41(15) . . ?
O2 Sb1 C3 96.31(14) . . ?
O1 Sb1 C9 149.83(15) . . ?
O2 Sb1 C9 85.88(14) . . ?
C3 Sb1 C9 110.48(17) . . ?
O1 Sb1 C1 84.44(13) . . ?
O2 Sb1 C1 156.71(13) . . ?
C3 Sb1 C1 102.58(16) . . ?
C9 Sb1 C1 99.92(15) . . ?
O3 Sb2 O4 77.85(10) . . ?
O3 Sb2 C27 90.87(13) . . ?
O4 Sb2 C27 164.38(13) . . ?
O3 Sb2 C21 160.42(14) . . ?
O4 Sb2 C21 85.76(13) . . ?
C27 Sb2 C21 102.94(15) . . ?
O3 Sb2 O5 81.77(11) . . ?
O4 Sb2 O5 81.79(11) . . ?
C27 Sb2 O5 85.97(13) . . ?
C21 Sb2 O5 85.40(14) . . ?
O3 Sb2 C2 87.91(13) . . ?
O4 Sb2 C2 94.21(13) . . ?
C27 Sb2 C2 96.15(15) . . ?
C21 Sb2 C2 104.06(15) . . ?
O5 Sb2 C2 169.50(13) . . ?
O5 P1 C39 109.1(7) . . ?
O5 P1 C41 112.7(2) . . ?
C39 P1 C41 106.6(6) . . ?
O5 P1 C39B 106(3) . . ?
C41 P1 C39B 113(3) . . ?
O5 P1 C43 111.1(2) . . ?
C39 P1 C43 109.0(5) . . ?
C41 P1 C43 108.1(3) . . ?
C39B P1 C43 106.0(15) . . ?
C15 O1 Sb1 113.0(2) . . ?
C20 O2 Sb1 112.3(2) . . ?
C33 O3 Sb2 111.3(2) . . ?
C38 O4 Sb2 110.1(2) . . ?
P1 O5 Sb2 147.47(17) . . ?
C2 C1 B6 61.0(2) . . ?
C2 C1 B5 110.5(3) . . ?
B6 C1 B5 62.1(3) . . ?
C2 C1 B4 111.0(3) . . ?
B6 C1 B4 113.9(3) . . ?
B5 C1 B4 62.8(3) . . ?
C2 C1 B3 61.4(2) . . ?
B6 C1 B3 113.7(3) . . ?
B5 C1 B3 114.0(3) . . ?
B4 C1 B3 62.4(3) . . ?
C2 C1 Sb1 125.6(3) . . ?
B6 C1 Sb1 117.3(3) . . ?
B5 C1 Sb1 114.0(3) . . ?
B4 C1 Sb1 116.3(3) . . ?
B3 C1 Sb1 121.4(3) . . ?
C1 C2 B11 109.6(3) . . ?
C1 C2 B6 60.4(2) . . ?
B11 C2 B6 62.1(3) . . ?
C1 C2 B7 109.3(3) . . ?
B11 C2 B7 62.2(3) . . ?
B6 C2 B7 112.8(3) . . ?
C1 C2 B3 60.5(2) . . ?
B11 C2 B3 113.3(3) . . ?
B6 C2 B3 112.5(3) . . ?
B7 C2 B3 62.1(3) . . ?
C1 C2 Sb2 127.7(3) . . ?
B11 C2 Sb2 114.8(3) . . ?
B6 C2 Sb2 120.5(3) . . ?
B7 C2 Sb2 115.0(3) . . ?
B3 C2 Sb2 120.0(3) . . ?
C8 C3 C4 119.7(4) . . ?
C8 C3 Sb1 121.6(4) . . ?
C4 C3 Sb1 118.3(3) . . ?
C5 C4 C3 120.3(5) . . ?
C6 C5 C4 119.9(6) . . ?
C7 C6 C5 120.3(5) . . ?
C6 C7 C8 120.3(5) . . ?
C3 C8 C7 119.5(5) . . ?
C14 C9 C10 121.5(4) . . ?
C14 C9 Sb1 120.0(3) . . ?
C10 C9 Sb1 118.5(3) . . ?
C11 C10 C9 118.4(5) . . ?
C12 C11 C10 120.7(5) . . ?
C11 C12 C13 120.5(4) . . ?
C12 C13 C14 120.2(5) . . ?
C9 C14 C13 118.7(4) . . ?
O1 C15 C16 123.5(4) . . ?
O1 C15 C20 116.4(4) . . ?
C16 C15 C20 120.1(4) . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 Cl1 118.0(3) . . ?
C17 C16 Cl1 121.4(3) . . ?
C16 C17 C18 119.3(4) . . ?
C16 C17 Cl2 120.5(3) . . ?
C18 C17 Cl2 120.2(3) . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 Cl3 119.9(3) . . ?
C17 C18 Cl3 119.3(3) . . ?
C18 C19 C20 119.7(4) . . ?
C18 C19 Cl4 121.8(3) . . ?
C20 C19 Cl4 118.5(3) . . ?
O2 C20 C19 123.7(4) . . ?
O2 C20 C15 116.7(4) . . ?
C19 C20 C15 119.6(4) . . ?
C22 C21 C26 119.9(4) . . ?
C22 C21 Sb2 123.2(3) . . ?
C26 C21 Sb2 116.9(3) . . ?
C21 C22 C23 120.0(4) . . ?
C24 C23 C22 119.4(4) . . ?
C25 C24 C23 120.4(4) . . ?
C24 C25 C26 120.0(4) . . ?
C21 C26 C25 120.4(4) . . ?
C28 C27 C32 120.2(4) . . ?
C28 C27 Sb2 118.7(3) . . ?
C32 C27 Sb2 121.0(3) . . ?
C27 C28 C29 120.0(4) . . ?
C30 C29 C28 119.5(4) . . ?
C31 C30 C29 120.6(4) . . ?
C30 C31 C32 120.8(4) . . ?
C31 C32 C27 119.0(4) . . ?
O3 C33 C34 123.8(4) . . ?
O3 C33 C38 116.8(4) . . ?
C34 C33 C38 119.3(4) . . ?
C33 C34 C35 120.1(4) . . ?
C33 C34 Cl5 118.4(3) . . ?
C35 C34 Cl5 121.5(3) . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 Cl6 119.9(3) . . ?
C34 C35 Cl6 119.9(3) . . ?
C37 C36 C35 119.7(4) . . ?
C37 C36 Cl7 120.2(3) . . ?
C35 C36 Cl7 120.1(3) . . ?
C38 C37 C36 120.1(4) . . ?
C38 C37 Cl8 119.0(3) . . ?
C36 C37 Cl8 120.9(3) . . ?
O4 C38 C37 124.4(3) . . ?
O4 C38 C33 115.5(4) . . ?
C37 C38 C33 119.9(4) . . ?
C40 C39 P1 113.4(9) . . ?
C40B C39B P1 123(3) . . ?
C42 C41 P1 114.3(4) . . ?
C44 C43 P1 115.8(4) . . ?
C1 B3 C2 58.1(2) . . ?
C1 B3 B8 104.5(3) . . ?
C2 B3 B8 104.4(3) . . ?
C1 B3 B4 58.7(3) . . ?
C2 B3 B4 105.4(3) . . ?
B8 B3 B4 59.8(3) . . ?
C1 B3 B7 104.6(3) . . ?
C2 B3 B7 58.6(2) . . ?
B8 B3 B7 58.8(3) . . ?
B4 B3 B7 106.8(4) . . ?
C1 B4 B8 104.8(3) . . ?
C1 B4 B3 58.8(3) . . ?
B8 B4 B3 60.0(3) . . ?
C1 B4 B9 104.6(4) . . ?
B8 B4 B9 60.2(3) . . ?
B3 B4 B9 108.2(4) . . ?
C1 B4 B5 58.5(3) . . ?
B8 B4 B5 107.4(4) . . ?
B3 B4 B5 107.6(3) . . ?
B9 B4 B5 59.5(3) . . ?
C1 B5 B10 106.1(3) . . ?
C1 B5 B6 58.9(3) . . ?
B10 B5 B6 60.5(3) . . ?
C1 B5 B9 105.4(3) . . ?
B10 B5 B9 60.5(3) . . ?
B6 B5 B9 108.4(3) . . ?
C1 B5 B4 58.8(3) . . ?
B10 B5 B4 108.9(4) . . ?
B6 B5 B4 108.0(3) . . ?
B9 B5 B4 60.1(3) . . ?
C1 B6 C2 58.6(2) . . ?
C1 B6 B5 59.1(3) . . ?
C2 B6 B5 106.2(3) . . ?
C1 B6 B11 105.4(3) . . ?
C2 B6 B11 58.7(3) . . ?
B5 B6 B11 107.5(3) . . ?
C1 B6 B10 105.6(3) . . ?
C2 B6 B10 106.0(3) . . ?
B5 B6 B10 59.6(3) . . ?
B11 B6 B10 60.1(3) . . ?
C2 B7 B8 106.3(3) . . ?
C2 B7 B12 106.1(3) . . ?
B8 B7 B12 60.5(3) . . ?
C2 B7 B11 58.6(2) . . ?
B8 B7 B11 108.5(4) . . ?
B12 B7 B11 60.4(3) . . ?
C2 B7 B3 59.3(2) . . ?
B8 B7 B3 60.5(3) . . ?
B12 B7 B3 109.1(4) . . ?
B11 B7 B3 108.0(3) . . ?
B7 B8 B12 60.2(3) . . ?
B7 B8 B4 108.7(3) . . ?
B12 B8 B4 108.3(4) . . ?
B7 B8 B3 60.8(3) . . ?
B12 B8 B3 109.0(4) . . ?
B4 B8 B3 60.2(3) . . ?
B7 B8 B9 107.7(4) . . ?
B12 B8 B9 59.6(3) . . ?
B4 B8 B9 60.1(3) . . ?
B3 B8 B9 108.3(3) . . ?
B12 B9 B5 108.3(4) . . ?
B12 B9 B10 61.0(3) . . ?
B5 B9 B10 59.4(3) . . ?
B12 B9 B4 108.2(4) . . ?
B5 B9 B4 60.4(3) . . ?
B10 B9 B4 108.3(4) . . ?
B12 B9 B8 59.8(3) . . ?
B5 B9 B8 107.7(4) . . ?
B10 B9 B8 108.4(4) . . ?
B4 B9 B8 59.7(3) . . ?
B5 B10 B6 59.9(3) . . ?
B5 B10 B11 107.5(4) . . ?
B6 B10 B11 59.8(3) . . ?
B5 B10 B9 60.1(3) . . ?
B6 B10 B9 107.6(4) . . ?
B11 B10 B9 107.0(4) . . ?
B5 B10 B12 107.3(4) . . ?
B6 B10 B12 107.4(4) . . ?
B11 B10 B12 59.7(3) . . ?
B9 B10 B12 59.2(3) . . ?
C2 B11 B6 59.2(2) . . ?
C2 B11 B7 59.3(3) . . ?
B6 B11 B7 108.0(3) . . ?
C2 B11 B10 106.3(3) . . ?
B6 B11 B10 60.1(3) . . ?
B7 B11 B10 108.4(4) . . ?
C2 B11 B12 106.0(4) . . ?
B6 B11 B12 108.5(4) . . ?
B7 B11 B12 59.6(3) . . ?
B10 B11 B12 60.8(3) . . ?
B7 B12 B9 107.8(4) . . ?
B7 B12 B8 59.3(3) . . ?
B9 B12 B8 60.6(3) . . ?
B7 B12 B11 60.0(3) . . ?
B9 B12 B11 107.3(4) . . ?
B8 B12 B11 107.2(4) . . ?
B7 B12 B10 107.6(3) . . ?
B9 B12 B10 59.8(3) . . ?
B8 B12 B10 108.0(4) . . ?
B11 B12 B10 59.4(3) . . ?
Cl1_1 C1_1 Cl3_1 112.0(7) . . ?
Cl1_1 C1_1 Cl2_1 111.1(7) . . ?
Cl3_1 C1_1 Cl2_1 110.5(6) . . ?
Cl4_1 C2_1 Cl5_1 110.9(6) . . ?
Cl4_1 C2_1 Cl6_1 112.9(7) . . ?
Cl5_1 C2_1 Cl6_1 108.6(6) . . ?
Cl4B_1 C1B_1 Cl2B_1 111.6(7) . . ?
Cl4B_1 C1B_1 Cl3B_1 110.0(7) . . ?
Cl2B_1 C1B_1 Cl3B_1 109.6(7) . . ?
Cl1B_1 C2B_1 Cl6B_1 110.3(9) . . ?
Cl1B_1 C2B_1 Cl5B_1 109.8(9) . . ?
Cl6B_1 C2B_1 Cl5B_1 110.1(8) . . ?
Cl3C_1 C1C_1 Cl1C_1 115(3) . . ?
Cl3C_1 C1C_1 Cl2C_1 113(2) . . ?
Cl1C_1 C1C_1 Cl2C_1 108(2) . . ?
Cl6C_1 C2C_1 Cl4C_1 111(3) . . ?
Cl6C_1 C2C_1 Cl5C_1 118(3) . . ?
Cl4C_1 C2C_1 Cl5C_1 105(2) . . ?

_vrf_PLAT220_as135vr             
;PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.5 Ratio 
RESPONSE: Disorder in one of the triethylphosphine oxide arms with possible 
thermal vibrations causes this alert. 
;
####################################################################### 
# 
# 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_as96vr
_database_code_depnum_ccdc_archive 'CCDC 2514937'
loop_
_audit_author_name
_audit_author_address
'Tyler A. Kerr'
;University of California, Los Angeles
United States of America
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V154 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C40 H46 B10 Sb2'
_chemical_formula_moiety         'C26 H30 B10 Sb2, 2(C7 H8)'
_chemical_formula_weight         878.37
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.040(2)
_cell_length_b                   9.8956(8)
_cell_length_c                   19.6271(15)
_cell_angle_alpha                90
_cell_angle_beta                 133.3752(15)
_cell_angle_gamma                90
_cell_volume                     3958.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9805
_cell_measurement_theta_min      2.288
_cell_measurement_theta_max      30.5115
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68124
_exptl_absorpt_correction_T_max  0.74607
_exptl_absorpt_process_details   
;TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L., 
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.851
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Triumph
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_diffrn_radiation_probe          X-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              K780
_diffrn_source_voltage           50
_diffrn_source_current           30
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker Apex-II CCD'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 three-axis goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            9412
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_theta_min         1.998
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9412
_reflns_number_gt                8560
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'Bruker BIS 2021.1.0.5/14-Jul-2021'
_computing_cell_refinement       'SAINT V8.41'
_computing_data_reduction        'SAINT V8.41'
_computing_structure_solution    'SHELXD (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXle (Hübschle 2011)'
_computing_publication_material  ?
_refine_special_details          
;Refined as a non-merohedral twin (BASF 0.19) All non-hydrogen atoms were refined
 as anisotropic ellipsoids without restraints or constraints. All hydrogen atoms
 were refined using a riding model.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+53.0058P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9412
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_restrained_S_all      1.206
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.605
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_twin_special_details            
'The data was integrated as a 2-component twin. '
_twin_individual_id              2
_twin_individual_twin_matrix_11  0.13211
_twin_individual_twin_matrix_12  -0.06804
_twin_individual_twin_matrix_13  0.9656
_twin_individual_twin_matrix_21  0.99887
_twin_individual_twin_matrix_22  0.00721
_twin_individual_twin_matrix_23  -0.01287
_twin_individual_twin_matrix_31  -0.07616
_twin_individual_twin_matrix_32  1.03205
_twin_individual_twin_matrix_33  0.03406

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'
B B 0.0013 0.0007 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.03014(2) 0.07201(4) 0.86435(2) 0.01496(13) Uani 1 1 d . . . . .
C1 C 0.0183(3) 0.2753(6) 0.8068(4) 0.0132(12) Uani 1 1 d . . . . .
C2 C 0.1264(3) 0.0294(6) 0.9202(4) 0.0178(13) Uani 1 1 d . . . . .
C3 C 0.1819(3) 0.1092(6) 0.9844(4) 0.0211(14) Uani 1 1 d . . . . .
H3 H 0.179065 0.189456 1.007994 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2413(3) 0.0718(7) 1.0139(5) 0.0277(15) Uani 1 1 d . . . . .
H4 H 0.279024 0.126387 1.057883 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2459(3) -0.0440(7) 0.9799(5) 0.0326(17) Uani 1 1 d . . . . .
H5 H 0.286694 -0.068685 1.000097 0.039 Uiso 1 1 calc R U . . .
C6 C 0.1911(3) -0.1246(7) 0.9161(5) 0.0313(17) Uani 1 1 d . . . . .
H6 H 0.194273 -0.204540 0.892677 0.038 Uiso 1 1 calc R U . . .
C7 C 0.1317(3) -0.0882(6) 0.8866(4) 0.0220(14) Uani 1 1 d . . . . .
H7 H 0.094213 -0.143765 0.843193 0.026 Uiso 1 1 calc R U . . .
C8 C 0.0521(3) 0.1361(6) 0.9871(4) 0.0167(13) Uani 1 1 d . . . . .
C9 C -0.0005(3) 0.1750(6) 0.9762(4) 0.0186(13) Uani 1 1 d . . . . .
H9 H -0.043246 0.180294 0.915053 0.022 Uiso 1 1 calc R U . . .
C10 C 0.0085(3) 0.2059(6) 1.0530(4) 0.0224(14) Uani 1 1 d . . . . .
H10 H -0.027601 0.234993 1.044452 0.027 Uiso 1 1 calc R U . . .
C11 C 0.0704(3) 0.1945(6) 1.1428(4) 0.0264(15) Uani 1 1 d . . . . .
H11 H 0.076840 0.216282 1.195751 0.032 Uiso 1 1 calc R U . . .
C12 C 0.1225(3) 0.1514(7) 1.1545(4) 0.0307(17) Uani 1 1 d . . . . .
H12 H 0.164497 0.140615 1.215975 0.037 Uiso 1 1 calc R U . . .
C13 C 0.1140(3) 0.1237(7) 1.0777(4) 0.0260(15) Uani 1 1 d . . . . .
H13 H 0.150427 0.096278 1.086609 0.031 Uiso 1 1 calc R U . . .
C14 C 0.1498(3) 0.6285(8) 1.1396(5) 0.0317(16) Uani 1 1 d . . . . .
C15 C 0.1724(3) 0.6768(7) 1.2228(5) 0.0317(17) Uani 1 1 d . . . . .
H15 H 0.162042 0.630489 1.253656 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2102(4) 0.7929(8) 1.2620(6) 0.052(2) Uani 1 1 d . . . . .
H16 H 0.224923 0.828244 1.318790 0.062 Uiso 1 1 calc R U . . .
C17 C 0.2264(4) 0.8573(9) 1.2169(9) 0.069(3) Uani 1 1 d . . . . .
H17 H 0.253114 0.935952 1.243517 0.083 Uiso 1 1 calc R U . . .
C18 C 0.2037(4) 0.8065(10) 1.1340(8) 0.063(3) Uani 1 1 d . . . . .
H18 H 0.214603 0.850871 1.103354 0.076 Uiso 1 1 calc R U . . .
C19 C 0.1663(4) 0.6955(9) 1.0957(5) 0.043(2) Uani 1 1 d . . . . .
H19 H 0.150806 0.662119 1.038077 0.051 Uiso 1 1 calc R U . . .
C20 C 0.1064(4) 0.5099(8) 1.0949(6) 0.050(2) Uani 1 1 d . . . . .
H20A H 0.063144 0.536946 1.035425 0.075 Uiso 1 1 calc R U . . .
H20B H 0.101837 0.472519 1.136465 0.075 Uiso 1 1 calc R U . . .
H20C H 0.125192 0.441346 1.083137 0.075 Uiso 1 1 calc R U . . .
B1 B 0.0631(3) 0.3195(7) 0.7801(4) 0.0157(14) Uani 1 1 d . . . . .
H1 H 0.104274 0.256953 0.799621 0.019 Uiso 1 1 calc R U . . .
B2 B 0.0701(3) 0.4099(7) 0.8649(5) 0.0167(14) Uani 1 1 d . . . . .
H2 H 0.116531 0.408776 0.941013 0.020 Uiso 1 1 calc R U . . .
B3 B -0.0079(3) 0.4105(7) 0.8278(5) 0.0183(15) Uani 1 1 d . . . . .
H3A H -0.013179 0.409945 0.879514 0.022 Uiso 1 1 calc R U . . .
B4 B 0.0194(3) 0.5558(7) 0.8098(4) 0.0184(15) Uani 1 1 d . . . . .
H4A H 0.032064 0.652187 0.849115 0.022 Uiso 1 1 calc R U . . .
B5 B -0.0642(3) 0.4992(7) 0.7193(5) 0.0181(15) Uani 1 1 d . . . . .
H5A H -0.106547 0.557551 0.699075 0.022 Uiso 1 1 calc R U . . .


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 C8 2.134(6) . ?
Sb1 C2 2.144(6) . ?
Sb1 C1 2.218(6) . ?
C1 C1 1.698(10) 2_556 ?
C1 B2 1.706(8) . ?
C1 B3 1.708(9) . ?
C1 B1 1.717(9) . ?
C1 B1 1.722(8) 2_556 ?
C2 C3 1.393(9) . ?
C2 C7 1.395(9) . ?
C3 C4 1.386(9) . ?
C4 C5 1.376(10) . ?
C5 C6 1.387(10) . ?
C6 C7 1.384(9) . ?
C8 C9 1.391(9) . ?
C8 C13 1.397(8) . ?
C9 C10 1.381(9) . ?
C10 C11 1.389(9) . ?
C11 C12 1.379(10) . ?
C12 C13 1.383(9) . ?
C14 C15 1.370(10) . ?
C14 C19 1.393(11) . ?
C14 C20 1.471(11) . ?
C15 C16 1.384(11) . ?
C16 C17 1.396(15) . ?
C17 C18 1.371(16) . ?
C18 C19 1.337(13) . ?
B1 B2 1.778(10) . ?
B1 B5 1.779(9) 2_556 ?
B1 B3 1.786(9) 2_556 ?
B2 B3 1.771(10) . ?
B2 B5 1.778(10) 2_556 ?
B2 B4 1.779(9) . ?
B3 B4 1.775(10) . ?
B3 B5 1.784(9) . ?
B4 B4 1.787(13) 2_556 ?
B4 B5 1.791(10) 2_556 ?
B4 B5 1.800(10) . ?

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
C8 Sb1 C2 101.3(2) . . ?
C8 Sb1 C1 97.6(2) . . ?
C2 Sb1 C1 97.7(2) . . ?
C1 C1 B2 110.3(4) 2_556 . ?
C1 C1 B3 110.2(4) 2_556 . ?
B2 C1 B3 62.5(4) . . ?
C1 C1 B1 60.5(4) 2_556 . ?
B2 C1 B1 62.6(4) . . ?
B3 C1 B1 113.7(5) . . ?
C1 C1 B1 60.3(4) 2_556 2_556 ?
B2 C1 B1 113.9(5) . 2_556 ?
B3 C1 B1 62.8(4) . 2_556 ?
B1 C1 B1 112.5(4) . 2_556 ?
C1 C1 Sb1 114.38(14) 2_556 . ?
B2 C1 Sb1 127.4(4) . . ?
B3 C1 Sb1 121.7(4) . . ?
B1 C1 Sb1 120.1(4) . . ?
B1 C1 Sb1 111.6(4) 2_556 . ?
C3 C2 C7 119.0(6) . . ?
C3 C2 Sb1 125.7(5) . . ?
C7 C2 Sb1 115.3(4) . . ?
C4 C3 C2 120.2(6) . . ?
C5 C4 C3 120.4(6) . . ?
C4 C5 C6 120.1(7) . . ?
C7 C6 C5 119.8(6) . . ?
C6 C7 C2 120.5(6) . . ?
C9 C8 C13 118.7(6) . . ?
C9 C8 Sb1 117.1(4) . . ?
C13 C8 Sb1 123.6(5) . . ?
C10 C9 C8 120.8(6) . . ?
C9 C10 C11 120.0(6) . . ?
C12 C11 C10 119.6(6) . . ?
C11 C12 C13 120.6(6) . . ?
C12 C13 C8 120.2(6) . . ?
C15 C14 C19 119.6(7) . . ?
C15 C14 C20 120.3(7) . . ?
C19 C14 C20 120.1(8) . . ?
C14 C15 C16 120.2(8) . . ?
C15 C16 C17 119.0(9) . . ?
C18 C17 C16 119.8(9) . . ?
C19 C18 C17 121.0(10) . . ?
C18 C19 C14 120.5(9) . . ?
C1 B1 C1 59.2(4) . 2_556 ?
C1 B1 B2 58.4(4) . . ?
C1 B1 B2 105.9(5) 2_556 . ?
C1 B1 B5 105.4(5) . 2_556 ?
C1 B1 B5 105.4(5) 2_556 2_556 ?
B2 B1 B5 60.0(4) . 2_556 ?
C1 B1 B3 105.7(5) . 2_556 ?
C1 B1 B3 58.2(4) 2_556 2_556 ?
B2 B1 B3 107.8(5) . 2_556 ?
B5 B1 B3 60.1(4) 2_556 2_556 ?
C1 B2 B3 58.8(4) . . ?
C1 B2 B1 59.0(4) . . ?
B3 B2 B1 107.8(5) . . ?
C1 B2 B5 105.9(4) . 2_556 ?
B3 B2 B5 108.4(5) . 2_556 ?
B1 B2 B5 60.0(4) . 2_556 ?
C1 B2 B4 105.6(4) . . ?
B3 B2 B4 60.0(4) . . ?
B1 B2 B4 108.2(5) . . ?
B5 B2 B4 60.5(4) 2_556 . ?
C1 B3 B2 58.7(4) . . ?
C1 B3 B4 105.6(5) . . ?
B2 B3 B4 60.2(4) . . ?
C1 B3 B5 105.7(5) . . ?
B2 B3 B5 108.8(5) . . ?
B4 B3 B5 60.8(4) . . ?
C1 B3 B1 59.0(4) . 2_556 ?
B2 B3 B1 107.8(5) . 2_556 ?
B4 B3 B1 108.2(5) . 2_556 ?
B5 B3 B1 59.8(4) . 2_556 ?
B3 B4 B2 59.8(4) . . ?
B3 B4 B4 107.8(4) . 2_556 ?
B2 B4 B4 108.0(4) . 2_556 ?
B3 B4 B5 107.7(5) . 2_556 ?
B2 B4 B5 59.7(4) . 2_556 ?
B4 B4 B5 60.4(4) 2_556 2_556 ?
B3 B4 B5 59.9(4) . . ?
B2 B4 B5 107.7(5) . . ?
B4 B4 B5 59.9(4) 2_556 . ?
B5 B4 B5 108.1(5) 2_556 . ?
B2 B5 B1 60.0(4) 2_556 2_556 ?
B2 B5 B3 107.9(5) 2_556 . ?
B1 B5 B3 60.2(4) 2_556 . ?
B2 B5 B4 59.8(4) 2_556 2_556 ?
B1 B5 B4 107.6(5) 2_556 2_556 ?
B3 B5 B4 107.3(5) . 2_556 ?
B2 B5 B4 107.5(5) 2_556 . ?
B1 B5 B4 107.4(5) 2_556 . ?
B3 B5 B4 59.4(4) . . ?
B4 B5 B4 59.7(4) 2_556 . ?

####################################################################### 
# 
# 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_as63vr
_database_code_depnum_ccdc_archive 'CCDC 2514935'
loop_
_audit_author_name
_audit_author_address
'Tyler A. Kerr'
;University of California, Los Angeles
United States of America
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V154 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C16 H30 B20 Sb2'
_chemical_formula_moiety         'C16 H30 B20 Sb2'
_chemical_formula_weight         682.10
_chemical_melting_point          ?
_chemical_absolute_configuration none
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   14.641(3)
_cell_length_b                   19.230(4)
_cell_length_c                   9.7810(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2753.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8471
_cell_measurement_theta_min      2.719
_cell_measurement_theta_max      28.264
_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    1.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.687
_shelx_estimated_absorpt_T_max   0.906
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Triumph
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_diffrn_radiation_probe          X-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              K780
_diffrn_source_voltage           50
_diffrn_source_current           30
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker Apex-II CCD'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 three-axis goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            21445
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_theta_min         2.118
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3562
_reflns_number_gt                3233
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'Bruker BIS 2021.1.0.5/14-Jul-2021'
_computing_cell_refinement       'SAINT V8.41'
_computing_data_reduction        'SAINT V8.41'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXle (Hübschle 2011)'
_computing_publication_material  ?
_refine_special_details          
; Refined as a 2-component inversion twin with BASF ~0.05. All non-hydrogen atoms
 were refined as anisotropic ellipsoids without restraints or constraints. All 
hydrogen atoms were refined using a riding model. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+3.4745P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3562
_refine_ls_number_parameters     185
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0449
_refine_ls_wR_factor_gt          0.0436
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

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

_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_
_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 0.34980(2) 0.74285(2) 0.48549(5) 0.01258(6) Uani 1 1 d . . . . .
C1 C 0.4434(3) 0.80126(18) 0.6179(4) 0.0142(7) Uani 1 1 d . . . . .
C1' C 0.4432(3) 0.67115(18) 0.3794(4) 0.0142(7) Uani 1 1 d . . . . .
C2 C 0.2930(3) 0.6714(2) 0.6306(4) 0.0174(8) Uani 1 1 d . . . . .
C3 C 0.3365(3) 0.6305(2) 0.7287(5) 0.0222(9) Uani 1 1 d . . . . .
H3 H 0.400784 0.633803 0.739811 0.027 Uiso 1 1 calc R U . . .
C4 C 0.2883(3) 0.5859(2) 0.8086(5) 0.0246(10) Uani 1 1 d . . . . .
H4 H 0.318842 0.559772 0.877111 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1946(3) 0.5782(2) 0.7911(5) 0.0259(10) Uani 1 1 d . . . . .
H5 H 0.161539 0.545857 0.845247 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1500(3) 0.6180(2) 0.6945(5) 0.0247(9) Uani 1 1 d . . . . .
H6 H 0.085975 0.613022 0.681878 0.030 Uiso 1 1 calc R U . . .
C7 C 0.1983(3) 0.6647(2) 0.6165(4) 0.0209(9) Uani 1 1 d . . . . .
H7 H 0.166879 0.692866 0.552031 0.025 Uiso 1 1 calc R U . . .
B1 B 0.500000 0.7657(3) 0.7529(6) 0.0181(13) Uani 1 2 d S T P . .
H1 H 0.500001 0.708763 0.777117 0.022 Uiso 1 2 calc R U P . .
B1' B 0.500000 0.6036(3) 0.4546(5) 0.0139(15) Uani 1 2 d S T P . .
H1' H 0.500001 0.593125 0.567275 0.017 Uiso 1 2 calc R U P . .
B2 B 0.4021(3) 0.8188(2) 0.7774(5) 0.0171(9) Uani 1 1 d . . . . .
H2 H 0.336771 0.797313 0.819182 0.021 Uiso 1 1 calc R U . . .
B2' B 0.4019(3) 0.5896(2) 0.3507(5) 0.0167(9) Uani 1 1 d . . . . .
H2' H 0.336597 0.568980 0.394455 0.020 Uiso 1 1 calc R U . . .
B3 B 0.4025(3) 0.8837(2) 0.6482(5) 0.0173(9) Uani 1 1 d . . . . .
H3A H 0.337453 0.905069 0.604888 0.021 Uiso 1 1 calc R U . . .
B3' B 0.4028(3) 0.6531(2) 0.2200(5) 0.0175(9) Uani 1 1 d . . . . .
H3' H 0.337733 0.674720 0.177235 0.021 Uiso 1 1 calc R U . . .
B4 B 0.500000 0.8694(3) 0.5444(7) 0.0169(12) Uani 1 2 d S T P . .
H4A H 0.500001 0.880147 0.431823 0.020 Uiso 1 2 calc R U P . .
B4' B 0.500000 0.7064(3) 0.2427(6) 0.0147(12) Uani 1 2 d S T P . .
H4' H 0.500000 0.763208 0.217173 0.018 Uiso 1 2 calc R U P . .
B5 B 0.500000 0.9366(3) 0.6697(7) 0.0188(13) Uani 1 2 d S T P . .
H5A H 0.500000 0.992903 0.640782 0.023 Uiso 1 2 calc R U P . .
B5' B 0.500000 0.6403(3) 0.1160(7) 0.0188(13) Uani 1 2 d S T P . .
H5' H 0.500001 0.652902 0.004191 0.023 Uiso 1 2 calc R U P . .
B6 B 0.4398(3) 0.9044(2) 0.8160(5) 0.0197(9) Uani 1 1 d . . . . .
H6A H 0.400037 0.939736 0.884754 0.024 Uiso 1 1 calc R U . . .
B6' B 0.4391(4) 0.5673(2) 0.1840(5) 0.0191(9) Uani 1 1 d . . . . .
H6' H 0.398814 0.531497 0.116776 0.023 Uiso 1 1 calc R U . . .
B7 B 0.500000 0.8309(3) 0.8809(7) 0.0184(13) Uani 1 2 d S T P . .
H7A H 0.500000 0.817270 0.992219 0.022 Uiso 1 2 calc R U P . .
B7' B 0.500000 0.5362(3) 0.3303(6) 0.0172(13) Uani 1 2 d S T P . .
H7' H 0.500001 0.480010 0.360147 0.021 Uiso 1 2 calc R U P . .


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 C2 2.143(4) . ?
Sb1 C1 2.194(4) . ?
Sb1 C1' 2.201(4) . ?
C1 C1 1.658(8) 4_655 ?
C1 B1 1.703(7) . ?
C1 B2 1.707(6) . ?
C1 B4 1.710(7) . ?
C1 B3 1.721(6) . ?
C1' C1' 1.664(8) 4_655 ?
C1' B3' 1.703(6) . ?
C1' B2' 1.704(5) . ?
C1' B1' 1.710(6) . ?
C1' B4' 1.715(7) . ?
C2 C3 1.395(6) . ?
C2 C7 1.400(6) . ?
C3 C4 1.357(6) . ?
C4 C5 1.390(7) . ?
C5 C6 1.379(7) . ?
C6 C7 1.375(6) . ?
B1 B7 1.771(9) . ?
B1 B2 1.776(6) 4_655 ?
B1 B2 1.776(6) . ?
B1' B7' 1.776(8) . ?
B1' B2' 1.779(6) 4_655 ?
B1' B2' 1.779(6) . ?
B2 B7 1.770(6) . ?
B2 B3 1.775(6) . ?
B2 B6 1.776(6) . ?
B2' B3' 1.769(6) . ?
B2' B6' 1.772(6) . ?
B2' B7' 1.776(6) . ?
B3 B5 1.765(6) . ?
B3 B4 1.774(6) . ?
B3 B6 1.775(7) . ?
B3' B5' 1.767(6) . ?
B3' B4' 1.768(6) . ?
B3' B6' 1.769(6) . ?
B4 B5 1.780(9) . ?
B4' B5' 1.775(9) . ?
B5 B6 1.790(8) 4_655 ?
B5 B6 1.790(8) . ?
B5' B6' 1.791(7) 4_655 ?
B5' B6' 1.791(7) . ?
B6 B6 1.762(10) 4_655 ?
B6 B7 1.782(7) . ?
B6' B6' 1.784(10) 4_655 ?
B6' B7' 1.789(7) . ?

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
C2 Sb1 C1 100.33(15) . . ?
C2 Sb1 C1' 98.72(14) . . ?
C1 Sb1 C1' 102.18(13) . . ?
C1 C1 B1 60.86(17) 4_655 . ?
C1 C1 B2 110.7(2) 4_655 . ?
B1 C1 B2 62.8(3) . . ?
C1 C1 B4 60.99(17) 4_655 . ?
B1 C1 B4 113.4(3) . . ?
B2 C1 B4 113.8(3) . . ?
C1 C1 B3 110.4(2) 4_655 . ?
B1 C1 B3 113.9(3) . . ?
B2 C1 B3 62.4(3) . . ?
B4 C1 B3 62.3(3) . . ?
C1 C1 Sb1 128.63(10) 4_655 . ?
B1 C1 Sb1 123.8(3) . . ?
B2 C1 Sb1 114.8(3) . . ?
B4 C1 Sb1 116.6(3) . . ?
B3 C1 Sb1 110.9(2) . . ?
C1' C1' B3' 110.3(2) 4_655 . ?
C1' C1' B2' 110.7(2) 4_655 . ?
B3' C1' B2' 62.6(3) . . ?
C1' C1' B1' 60.88(16) 4_655 . ?
B3' C1' B1' 114.1(3) . . ?
B2' C1' B1' 62.8(2) . . ?
C1' C1' B4' 60.98(16) 4_655 . ?
B3' C1' B4' 62.3(3) . . ?
B2' C1' B4' 114.1(3) . . ?
B1' C1' B4' 113.6(3) . . ?
C1' C1' Sb1 128.39(10) 4_655 . ?
B3' C1' Sb1 110.1(2) . . ?
B2' C1' Sb1 115.7(3) . . ?
B1' C1' Sb1 125.2(3) . . ?
B4' C1' Sb1 114.9(3) . . ?
C3 C2 C7 117.9(4) . . ?
C3 C2 Sb1 129.8(3) . . ?
C7 C2 Sb1 112.2(3) . . ?
C4 C3 C2 121.0(4) . . ?
C3 C4 C5 120.6(4) . . ?
C6 C5 C4 119.5(4) . . ?
C7 C6 C5 119.9(4) . . ?
C6 C7 C2 121.0(4) . . ?
C1 B1 C1 58.3(3) 4_655 . ?
C1 B1 B7 105.3(4) 4_655 . ?
C1 B1 B7 105.3(4) . . ?
C1 B1 B2 58.7(2) 4_655 4_655 ?
C1 B1 B2 105.4(4) . 4_655 ?
B7 B1 B2 59.8(2) . 4_655 ?
C1 B1 B2 105.4(4) 4_655 . ?
C1 B1 B2 58.7(2) . . ?
B7 B1 B2 59.8(2) . . ?
B2 B1 B2 107.6(4) 4_655 . ?
C1' B1' C1' 58.2(3) . 4_655 ?
C1' B1' B7' 105.0(3) . . ?
C1' B1' B7' 105.0(3) 4_655 . ?
C1' B1' B2' 105.2(3) . 4_655 ?
C1' B1' B2' 58.4(2) 4_655 4_655 ?
B7' B1' B2' 59.9(2) . 4_655 ?
C1' B1' B2' 58.4(2) . . ?
C1' B1' B2' 105.2(3) 4_655 . ?
B7' B1' B2' 59.9(2) . . ?
B2' B1' B2' 107.6(4) 4_655 . ?
C1 B2 B7 105.2(3) . . ?
C1 B2 B3 59.2(2) . . ?
B7 B2 B3 108.2(4) . . ?
C1 B2 B6 105.5(3) . . ?
B7 B2 B6 60.4(3) . . ?
B3 B2 B6 60.0(3) . . ?
C1 B2 B1 58.5(3) . . ?
B7 B2 B1 60.0(3) . . ?
B3 B2 B1 107.8(3) . . ?
B6 B2 B1 108.1(3) . . ?
C1' B2' B3' 58.7(2) . . ?
C1' B2' B6' 105.4(3) . . ?
B3' B2' B6' 59.9(3) . . ?
C1' B2' B7' 105.3(3) . . ?
B3' B2' B7' 108.2(4) . . ?
B6' B2' B7' 60.6(3) . . ?
C1' B2' B1' 58.7(3) . . ?
B3' B2' B1' 107.6(3) . . ?
B6' B2' B1' 108.3(3) . . ?
B7' B2' B1' 60.0(3) . . ?
C1 B3 B5 105.6(3) . . ?
C1 B3 B4 58.6(3) . . ?
B5 B3 B4 60.4(3) . . ?
C1 B3 B6 105.0(3) . . ?
B5 B3 B6 60.8(3) . . ?
B4 B3 B6 108.4(3) . . ?
C1 B3 B2 58.4(2) . . ?
B5 B3 B2 108.8(4) . . ?
B4 B3 B2 107.5(3) . . ?
B6 B3 B2 60.0(3) . . ?
C1' B3' B5' 106.0(3) . . ?
C1' B3' B4' 59.2(3) . . ?
B5' B3' B4' 60.3(3) . . ?
C1' B3' B6' 105.5(3) . . ?
B5' B3' B6' 60.9(3) . . ?
B4' B3' B6' 108.9(3) . . ?
C1' B3' B2' 58.8(2) . . ?
B5' B3' B2' 109.0(4) . . ?
B4' B3' B2' 108.4(3) . . ?
B6' B3' B2' 60.1(2) . . ?
C1 B4 C1 58.0(3) . 4_655 ?
C1 B4 B3 105.6(4) . 4_655 ?
C1 B4 B3 59.2(2) 4_655 4_655 ?
C1 B4 B3 59.2(2) . . ?
C1 B4 B3 105.6(4) 4_655 . ?
B3 B4 B3 107.2(5) 4_655 . ?
C1 B4 B5 105.5(4) . . ?
C1 B4 B5 105.5(4) 4_655 . ?
B3 B4 B5 59.6(3) 4_655 . ?
B3 B4 B5 59.6(3) . . ?
C1' B4' C1' 58.0(3) 4_655 . ?
C1' B4' B3' 105.0(4) 4_655 . ?
C1' B4' B3' 58.5(2) . . ?
C1' B4' B3' 58.5(2) 4_655 4_655 ?
C1' B4' B3' 105.0(4) . 4_655 ?
B3' B4' B3' 107.2(4) . 4_655 ?
C1' B4' B5' 105.1(4) 4_655 . ?
C1' B4' B5' 105.1(4) . . ?
B3' B4' B5' 59.8(2) . . ?
B3' B4' B5' 59.8(2) 4_655 . ?
B3 B5 B3 108.0(4) 4_655 . ?
B3 B5 B4 60.0(3) 4_655 . ?
B3 B5 B4 60.0(3) . . ?
B3 B5 B6 59.9(3) 4_655 4_655 ?
B3 B5 B6 107.1(4) . 4_655 ?
B4 B5 B6 107.4(4) . 4_655 ?
B3 B5 B6 107.1(4) 4_655 . ?
B3 B5 B6 59.9(3) . . ?
B4 B5 B6 107.4(4) . . ?
B6 B5 B6 59.0(4) 4_655 . ?
B3' B5' B3' 107.3(5) 4_655 . ?
B3' B5' B4' 59.9(2) 4_655 . ?
B3' B5' B4' 59.9(2) . . ?
B3' B5' B6' 59.6(3) 4_655 4_655 ?
B3' B5' B6' 107.3(4) . 4_655 ?
B4' B5' B6' 107.6(4) . 4_655 ?
B3' B5' B6' 107.3(4) 4_655 . ?
B3' B5' B6' 59.6(3) . . ?
B4' B5' B6' 107.6(4) . . ?
B6' B5' B6' 59.7(4) 4_655 . ?
B6 B6 B3 107.9(2) 4_655 . ?
B6 B6 B2 108.1(2) 4_655 . ?
B3 B6 B2 60.0(3) . . ?
B6 B6 B7 60.37(19) 4_655 . ?
B3 B6 B7 107.7(3) . . ?
B2 B6 B7 59.7(3) . . ?
B6 B6 B5 60.52(19) 4_655 . ?
B3 B6 B5 59.4(3) . . ?
B2 B6 B5 107.7(3) . . ?
B7 B6 B5 108.4(3) . . ?
B3' B6' B2' 60.0(3) . . ?
B3' B6' B6' 107.5(2) . 4_655 ?
B2' B6' B6' 107.9(2) . 4_655 ?
B3' B6' B7' 107.6(3) . . ?
B2' B6' B7' 59.8(3) . . ?
B6' B6' B7' 60.10(19) 4_655 . ?
B3' B6' B5' 59.5(3) . . ?
B2' B6' B5' 107.8(3) . . ?
B6' B6' B5' 60.14(19) 4_655 . ?
B7' B6' B5' 108.1(3) . . ?
B2 B7 B2 108.1(5) 4_655 . ?
B2 B7 B1 60.2(2) 4_655 . ?
B2 B7 B1 60.2(2) . . ?
B2 B7 B6 107.5(4) 4_655 . ?
B2 B7 B6 60.0(3) . . ?
B1 B7 B6 108.0(4) . . ?
B2 B7 B6 60.0(3) 4_655 4_655 ?
B2 B7 B6 107.5(4) . 4_655 ?
B1 B7 B6 108.0(4) . 4_655 ?
B6 B7 B6 59.3(4) . 4_655 ?
B2' B7' B2' 107.9(4) . 4_655 ?
B2' B7' B1' 60.1(2) . . ?
B2' B7' B1' 60.1(2) 4_655 . ?
B2' B7' B6' 107.5(4) . 4_655 ?
B2' B7' B6' 59.6(2) 4_655 4_655 ?
B1' B7' B6' 107.7(4) . 4_655 ?
B2' B7' B6' 59.6(2) . . ?
B2' B7' B6' 107.5(4) 4_655 . ?
B1' B7' B6' 107.7(4) . . ?
B6' B7' B6' 59.8(4) 4_655 . ?

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
C7 C2 C3 C4 -0.5(6) . . . . ?
Sb1 C2 C3 C4 -177.4(3) . . . . ?
C2 C3 C4 C5 2.3(7) . . . . ?
C3 C4 C5 C6 -2.1(7) . . . . ?
C4 C5 C6 C7 0.0(7) . . . . ?
C5 C6 C7 C2 1.8(7) . . . . ?
C3 C2 C7 C6 -1.6(7) . . . . ?
Sb1 C2 C7 C6 175.8(3) . . . . ?
B2 C1 B1 C1 -137.9(3) . . . 4_655 ?
B4 C1 B1 C1 -32.1(4) . . . 4_655 ?
B3 C1 B1 C1 -100.9(3) . . . 4_655 ?
Sb1 C1 B1 C1 119.1(2) . . . 4_655 ?
C1 C1 B1 B7 98.8(3) 4_655 . . . ?
B2 C1 B1 B7 -39.1(3) . . . . ?
B4 C1 B1 B7 66.6(4) . . . . ?
B3 C1 B1 B7 -2.1(4) . . . . ?
Sb1 C1 B1 B7 -142.1(2) . . . . ?
C1 C1 B1 B2 36.5(2) 4_655 . . 4_655 ?
B2 C1 B1 B2 -101.4(4) . . . 4_655 ?
B4 C1 B1 B2 4.3(5) . . . 4_655 ?
B3 C1 B1 B2 -64.4(4) . . . 4_655 ?
Sb1 C1 B1 B2 155.6(3) . . . 4_655 ?
C1 C1 B1 B2 137.9(3) 4_655 . . . ?
B4 C1 B1 B2 105.8(4) . . . . ?
B3 C1 B1 B2 37.0(3) . . . . ?
Sb1 C1 B1 B2 -103.0(3) . . . . ?
B3' C1' B1' C1' 100.7(3) . . . 4_655 ?
B2' C1' B1' C1' 137.9(3) . . . 4_655 ?
B4' C1' B1' C1' 31.9(4) . . . 4_655 ?
Sb1 C1' B1' C1' -118.5(2) . . . 4_655 ?
C1' C1' B1' B7' -98.6(2) 4_655 . . . ?
B3' C1' B1' B7' 2.1(3) . . . . ?
B2' C1' B1' B7' 39.3(3) . . . . ?
B4' C1' B1' B7' -66.7(3) . . . . ?
Sb1 C1' B1' B7' 142.9(2) . . . . ?
C1' C1' B1' B2' -36.31(19) 4_655 . . 4_655 ?
B3' C1' B1' B2' 64.4(4) . . . 4_655 ?
B2' C1' B1' B2' 101.6(4) . . . 4_655 ?
B4' C1' B1' B2' -4.4(4) . . . 4_655 ?
Sb1 C1' B1' B2' -154.8(3) . . . 4_655 ?
C1' C1' B1' B2' -137.9(3) 4_655 . . . ?
B3' C1' B1' B2' -37.2(3) . . . . ?
B4' C1' B1' B2' -106.0(4) . . . . ?
Sb1 C1' B1' B2' 103.6(3) . . . . ?
C1 C1 B2 B7 0.4(3) 4_655 . . . ?
B1 C1 B2 B7 39.2(3) . . . . ?
B4 C1 B2 B7 -66.0(4) . . . . ?
B3 C1 B2 B7 -102.4(4) . . . . ?
Sb1 C1 B2 B7 156.0(3) . . . . ?
C1 C1 B2 B3 102.8(2) 4_655 . . . ?
B1 C1 B2 B3 141.6(3) . . . . ?
B4 C1 B2 B3 36.4(3) . . . . ?
Sb1 C1 B2 B3 -101.6(3) . . . . ?
C1 C1 B2 B6 63.3(3) 4_655 . . . ?
B1 C1 B2 B6 102.0(4) . . . . ?
B4 C1 B2 B6 -3.2(4) . . . . ?
B3 C1 B2 B6 -39.6(3) . . . . ?
Sb1 C1 B2 B6 -141.2(3) . . . . ?
C1 C1 B2 B1 -38.8(2) 4_655 . . . ?
B4 C1 B2 B1 -105.2(4) . . . . ?
B3 C1 B2 B1 -141.6(3) . . . . ?
Sb1 C1 B2 B1 116.8(3) . . . . ?
C1 B1 B2 C1 36.3(3) 4_655 . . . ?
B7 B1 B2 C1 135.2(4) . . . . ?
B2 B1 B2 C1 97.7(4) 4_655 . . . ?
C1 B1 B2 B7 -99.0(4) 4_655 . . . ?
C1 B1 B2 B7 -135.2(4) . . . . ?
B2 B1 B2 B7 -37.5(4) 4_655 . . . ?
C1 B1 B2 B3 2.2(4) 4_655 . . . ?
C1 B1 B2 B3 -34.1(3) . . . . ?
B7 B1 B2 B3 101.2(4) . . . . ?
B2 B1 B2 B3 63.6(5) 4_655 . . . ?
C1 B1 B2 B6 -61.2(4) 4_655 . . . ?
C1 B1 B2 B6 -97.5(3) . . . . ?
B7 B1 B2 B6 37.8(4) . . . . ?
B2 B1 B2 B6 0.2(6) 4_655 . . . ?
C1' C1' B2' B3' -102.8(2) 4_655 . . . ?
B1' C1' B2' B3' -141.6(3) . . . . ?
B4' C1' B2' B3' -36.3(3) . . . . ?
Sb1 C1' B2' B3' 100.3(3) . . . . ?
C1' C1' B2' B6' -63.6(3) 4_655 . . . ?
B3' C1' B2' B6' 39.2(3) . . . . ?
B1' C1' B2' B6' -102.4(3) . . . . ?
B4' C1' B2' B6' 2.9(4) . . . . ?
Sb1 C1' B2' B6' 139.5(3) . . . . ?
C1' C1' B2' B7' -0.6(3) 4_655 . . . ?
B3' C1' B2' B7' 102.2(4) . . . . ?
B1' C1' B2' B7' -39.3(3) . . . . ?
B4' C1' B2' B7' 65.9(4) . . . . ?
Sb1 C1' B2' B7' -157.4(3) . . . . ?
C1' C1' B2' B1' 38.8(2) 4_655 . . . ?
B3' C1' B2' B1' 141.6(3) . . . . ?
B4' C1' B2' B1' 105.3(3) . . . . ?
Sb1 C1' B2' B1' -118.1(3) . . . . ?
C1' B1' B2' C1' -36.2(3) 4_655 . . . ?
B7' B1' B2' C1' -135.1(4) . . . . ?
B2' B1' B2' C1' -97.4(4) 4_655 . . . ?
C1' B1' B2' B3' 33.8(3) . . . . ?
C1' B1' B2' B3' -2.4(4) 4_655 . . . ?
B7' B1' B2' B3' -101.2(4) . . . . ?
B2' B1' B2' B3' -63.5(4) 4_655 . . . ?
C1' B1' B2' B6' 97.2(3) . . . . ?
C1' B1' B2' B6' 61.0(4) 4_655 . . . ?
B7' B1' B2' B6' -37.9(3) . . . . ?
B2' B1' B2' B6' -0.2(5) 4_655 . . . ?
C1' B1' B2' B7' 135.1(4) . . . . ?
C1' B1' B2' B7' 98.8(3) 4_655 . . . ?
B2' B1' B2' B7' 37.7(4) 4_655 . . . ?
C1 C1 B3 B5 -0.7(4) 4_655 . . . ?
B1 C1 B3 B5 65.5(4) . . . . ?
B2 C1 B3 B5 102.7(4) . . . . ?
B4 C1 B3 B5 -39.4(4) . . . . ?
Sb1 C1 B3 B5 -149.3(3) . . . . ?
C1 C1 B3 B4 38.8(3) 4_655 . . . ?
B1 C1 B3 B4 105.0(4) . . . . ?
B2 C1 B3 B4 142.2(4) . . . . ?
Sb1 C1 B3 B4 -109.9(3) . . . . ?
C1 C1 B3 B6 -63.9(3) 4_655 . . . ?
B1 C1 B3 B6 2.3(4) . . . . ?
B2 C1 B3 B6 39.5(3) . . . . ?
B4 C1 B3 B6 -102.7(4) . . . . ?
Sb1 C1 B3 B6 147.4(3) . . . . ?
C1 C1 B3 B2 -103.4(2) 4_655 . . . ?
B1 C1 B3 B2 -37.2(3) . . . . ?
B4 C1 B3 B2 -142.2(4) . . . . ?
Sb1 C1 B3 B2 107.9(3) . . . . ?
B7 B2 B3 C1 97.2(4) . . . . ?
B6 B2 B3 C1 134.9(3) . . . . ?
B1 B2 B3 C1 33.8(3) . . . . ?
C1 B2 B3 B5 -97.2(4) . . . . ?
B7 B2 B3 B5 0.0(5) . . . . ?
B6 B2 B3 B5 37.7(3) . . . . ?
B1 B2 B3 B5 -63.4(4) . . . . ?
C1 B2 B3 B4 -33.3(3) . . . . ?
B7 B2 B3 B4 63.9(4) . . . . ?
B6 B2 B3 B4 101.6(4) . . . . ?
B1 B2 B3 B4 0.5(4) . . . . ?
C1 B2 B3 B6 -134.9(3) . . . . ?
B7 B2 B3 B6 -37.6(3) . . . . ?
B1 B2 B3 B6 -101.0(4) . . . . ?
C1' C1' B3' B5' 0.7(3) 4_655 . . . ?
B2' C1' B3' B5' -102.8(4) . . . . ?
B1' C1' B3' B5' -65.6(4) . . . . ?
B4' C1' B3' B5' 39.5(3) . . . . ?
Sb1 C1' B3' B5' 147.8(3) . . . . ?
C1' C1' B3' B4' -38.8(2) 4_655 . . . ?
B2' C1' B3' B4' -142.3(3) . . . . ?
B1' C1' B3' B4' -105.1(3) . . . . ?
Sb1 C1' B3' B4' 108.3(3) . . . . ?
C1' C1' B3' B6' 64.2(3) 4_655 . . . ?
B2' C1' B3' B6' -39.3(3) . . . . ?
B1' C1' B3' B6' -2.0(4) . . . . ?
B4' C1' B3' B6' 103.0(4) . . . . ?
Sb1 C1' B3' B6' -148.6(3) . . . . ?
C1' C1' B3' B2' 103.5(2) 4_655 . . . ?
B1' C1' B3' B2' 37.3(3) . . . . ?
B4' C1' B3' B2' 142.3(3) . . . . ?
Sb1 C1' B3' B2' -109.3(3) . . . . ?
B6' B2' B3' C1' -135.3(3) . . . . ?
B7' B2' B3' C1' -97.2(3) . . . . ?
B1' B2' B3' C1' -33.9(3) . . . . ?
C1' B2' B3' B5' 97.6(3) . . . . ?
B6' B2' B3' B5' -37.6(3) . . . . ?
B7' B2' B3' B5' 0.4(4) . . . . ?
B1' B2' B3' B5' 63.8(4) . . . . ?
C1' B2' B3' B4' 33.6(3) . . . . ?
B6' B2' B3' B4' -101.7(4) . . . . ?
B7' B2' B3' B4' -63.6(4) . . . . ?
B1' B2' B3' B4' -0.3(4) . . . . ?
C1' B2' B3' B6' 135.3(3) . . . . ?
B7' B2' B3' B6' 38.1(3) . . . . ?
B1' B2' B3' B6' 101.4(3) . . . . ?
B1 C1 B4 C1 32.1(4) . . . 4_655 ?
B2 C1 B4 C1 101.4(3) . . . 4_655 ?
B3 C1 B4 C1 137.8(3) . . . 4_655 ?
Sb1 C1 B4 C1 -121.39(18) . . . 4_655 ?
C1 C1 B4 B3 -36.8(2) 4_655 . . 4_655 ?
B1 C1 B4 B3 -4.7(5) . . . 4_655 ?
B2 C1 B4 B3 64.6(4) . . . 4_655 ?
B3 C1 B4 B3 101.1(5) . . . 4_655 ?
Sb1 C1 B4 B3 -158.1(3) . . . 4_655 ?
C1 C1 B4 B3 -137.8(3) 4_655 . . . ?
B1 C1 B4 B3 -105.8(4) . . . . ?
B2 C1 B4 B3 -36.5(3) . . . . ?
Sb1 C1 B4 B3 100.8(3) . . . . ?
C1 C1 B4 B5 -98.8(3) 4_655 . . . ?
B1 C1 B4 B5 -66.7(3) . . . . ?
B2 C1 B4 B5 2.6(4) . . . . ?
B3 C1 B4 B5 39.0(3) . . . . ?
Sb1 C1 B4 B5 139.8(2) . . . . ?
B5 B3 B4 C1 135.3(4) . . . . ?
B6 B3 B4 C1 96.7(3) . . . . ?
B2 B3 B4 C1 33.2(3) . . . . ?
C1 B3 B4 C1 -36.2(3) . . . 4_655 ?
B5 B3 B4 C1 99.0(4) . . . 4_655 ?
B6 B3 B4 C1 60.4(4) . . . 4_655 ?
B2 B3 B4 C1 -3.0(4) . . . 4_655 ?
C1 B3 B4 B3 -98.2(4) . . . 4_655 ?
B5 B3 B4 B3 37.1(4) . . . 4_655 ?
B6 B3 B4 B3 -1.5(5) . . . 4_655 ?
B2 B3 B4 B3 -64.9(5) . . . 4_655 ?
C1 B3 B4 B5 -135.3(4) . . . . ?
B6 B3 B4 B5 -38.6(4) . . . . ?
B2 B3 B4 B5 -102.1(4) . . . . ?
B3' C1' B4' C1' -137.7(3) . . . 4_655 ?
B2' C1' B4' C1' -101.3(3) . . . 4_655 ?
B1' C1' B4' C1' -31.8(4) . . . 4_655 ?
Sb1 C1' B4' C1' 121.70(16) . . . 4_655 ?
C1' C1' B4' B3' 137.7(3) 4_655 . . . ?
B2' C1' B4' B3' 36.4(3) . . . . ?
B1' C1' B4' B3' 105.9(3) . . . . ?
Sb1 C1' B4' B3' -100.6(3) . . . . ?
C1' C1' B4' B3' 36.5(2) 4_655 . . 4_655 ?
B3' C1' B4' B3' -101.3(4) . . . 4_655 ?
B2' C1' B4' B3' -64.8(4) . . . 4_655 ?
B1' C1' B4' B3' 4.6(4) . . . 4_655 ?
Sb1 C1' B4' B3' 158.1(3) . . . 4_655 ?
C1' C1' B4' B5' 98.6(2) 4_655 . . . ?
B3' C1' B4' B5' -39.1(3) . . . . ?
B2' C1' B4' B5' -2.7(4) . . . . ?
B1' C1' B4' B5' 66.8(3) . . . . ?
Sb1 C1' B4' B5' -139.7(2) . . . . ?
C1' B3' B4' C1' 36.2(3) . . . 4_655 ?
B5' B3' B4' C1' -99.0(4) . . . 4_655 ?
B6' B3' B4' C1' -61.0(4) . . . 4_655 ?
B2' B3' B4' C1' 2.8(4) . . . 4_655 ?
B5' B3' B4' C1' -135.2(4) . . . . ?
B6' B3' B4' C1' -97.2(3) . . . . ?
B2' B3' B4' C1' -33.4(3) . . . . ?
C1' B3' B4' B3' 97.4(4) . . . 4_655 ?
B5' B3' B4' B3' -37.9(4) . . . 4_655 ?
B6' B3' B4' B3' 0.2(5) . . . 4_655 ?
B2' B3' B4' B3' 64.0(5) . . . 4_655 ?
C1' B3' B4' B5' 135.2(4) . . . . ?
B6' B3' B4' B5' 38.0(4) . . . . ?
B2' B3' B4' B5' 101.8(4) . . . . ?
C1 B3 B5 B3 1.1(6) . . . 4_655 ?
B4 B3 B5 B3 -37.5(4) . . . 4_655 ?
B6 B3 B5 B3 99.7(4) . . . 4_655 ?
B2 B3 B5 B3 62.4(5) . . . 4_655 ?
C1 B3 B5 B4 38.6(3) . . . . ?
B6 B3 B5 B4 137.3(4) . . . . ?
B2 B3 B5 B4 99.9(4) . . . . ?
C1 B3 B5 B6 -62.1(4) . . . 4_655 ?
B4 B3 B5 B6 -100.6(4) . . . 4_655 ?
B6 B3 B5 B6 36.6(3) . . . 4_655 ?
B2 B3 B5 B6 -0.7(5) . . . 4_655 ?
C1 B3 B5 B6 -98.7(3) . . . . ?
B4 B3 B5 B6 -137.3(4) . . . . ?
B2 B3 B5 B6 -37.3(3) . . . . ?
C1 B4 B5 B3 99.2(4) . . . 4_655 ?
C1 B4 B5 B3 38.8(3) 4_655 . . 4_655 ?
B3 B4 B5 B3 138.0(5) . . . 4_655 ?
C1 B4 B5 B3 -38.8(3) . . . . ?
C1 B4 B5 B3 -99.2(4) 4_655 . . . ?
B3 B4 B5 B3 -138.0(5) 4_655 . . . ?
C1 B4 B5 B6 61.3(3) . . . 4_655 ?
C1 B4 B5 B6 0.9(3) 4_655 . . 4_655 ?
B3 B4 B5 B6 -38.0(3) 4_655 . . 4_655 ?
B3 B4 B5 B6 100.1(4) . . . 4_655 ?
C1 B4 B5 B6 -0.8(3) . . . . ?
C1 B4 B5 B6 -61.3(3) 4_655 . . . ?
B3 B4 B5 B6 -100.1(4) 4_655 . . . ?
B3 B4 B5 B6 38.0(3) . . . . ?
C1' B3' B5' B3' -1.1(5) . . . 4_655 ?
B4' B3' B5' B3' 37.9(4) . . . 4_655 ?
B6' B3' B5' B3' -100.2(4) . . . 4_655 ?
B2' B3' B5' B3' -62.9(5) . . . 4_655 ?
C1' B3' B5' B4' -39.0(3) . . . . ?
B6' B3' B5' B4' -138.1(4) . . . . ?
B2' B3' B5' B4' -100.8(4) . . . . ?
C1' B3' B5' B6' 61.7(4) . . . 4_655 ?
B4' B3' B5' B6' 100.7(4) . . . 4_655 ?
B6' B3' B5' B6' -37.4(3) . . . 4_655 ?
B2' B3' B5' B6' -0.1(4) . . . 4_655 ?
C1' B3' B5' B6' 99.1(3) . . . . ?
B4' B3' B5' B6' 138.1(4) . . . . ?
B2' B3' B5' B6' 37.3(3) . . . . ?
C1' B4' B5' B3' -38.5(3) 4_655 . . 4_655 ?
C1' B4' B5' B3' -98.8(3) . . . 4_655 ?
B3' B4' B5' B3' -137.3(5) . . . 4_655 ?
C1' B4' B5' B3' 98.8(3) 4_655 . . . ?
C1' B4' B5' B3' 38.5(3) . . . . ?
B3' B4' B5' B3' 137.3(5) 4_655 . . . ?
C1' B4' B5' B6' -1.3(3) 4_655 . . 4_655 ?
C1' B4' B5' B6' -61.7(3) . . . 4_655 ?
B3' B4' B5' B6' -100.1(4) . . . 4_655 ?
B3' B4' B5' B6' 37.2(3) 4_655 . . 4_655 ?
C1' B4' B5' B6' 61.7(3) 4_655 . . . ?
C1' B4' B5' B6' 1.3(3) . . . . ?
B3' B4' B5' B6' -37.2(3) . . . . ?
B3' B4' B5' B6' 100.1(4) 4_655 . . . ?
C1 B3 B6 B6 62.3(3) . . . 4_655 ?
B5 B3 B6 B6 -37.5(2) . . . 4_655 ?
B4 B3 B6 B6 0.9(3) . . . 4_655 ?
B2 B3 B6 B6 101.0(2) . . . 4_655 ?
C1 B3 B6 B2 -38.7(3) . . . . ?
B5 B3 B6 B2 -138.5(4) . . . . ?
B4 B3 B6 B2 -100.0(4) . . . . ?
C1 B3 B6 B7 -1.5(4) . . . . ?
B5 B3 B6 B7 -101.3(4) . . . . ?
B4 B3 B6 B7 -62.8(4) . . . . ?
B2 B3 B6 B7 37.2(3) . . . . ?
C1 B3 B6 B5 99.8(3) . . . . ?
B4 B3 B6 B5 38.5(3) . . . . ?
B2 B3 B6 B5 138.5(4) . . . . ?
C1 B2 B6 B6 -61.5(3) . . . 4_655 ?
B7 B2 B6 B6 37.4(3) . . . 4_655 ?
B3 B2 B6 B6 -100.7(2) . . . 4_655 ?
B1 B2 B6 B6 -0.2(3) . . . 4_655 ?
C1 B2 B6 B3 39.2(3) . . . . ?
B7 B2 B6 B3 138.1(4) . . . . ?
B1 B2 B6 B3 100.6(4) . . . . ?
C1 B2 B6 B7 -98.9(4) . . . . ?
B3 B2 B6 B7 -138.1(4) . . . . ?
B1 B2 B6 B7 -37.6(4) . . . . ?
C1 B2 B6 B5 2.4(4) . . . . ?
B7 B2 B6 B5 101.4(4) . . . . ?
B3 B2 B6 B5 -36.8(3) . . . . ?
B1 B2 B6 B5 63.8(4) . . . . ?
B3 B5 B6 B6 37.0(2) 4_655 . . 4_655 ?
B3 B5 B6 B6 138.3(3) . . . 4_655 ?
B4 B5 B6 B6 100.2(3) . . . 4_655 ?
B3 B5 B6 B3 -101.2(5) 4_655 . . . ?
B4 B5 B6 B3 -38.0(3) . . . . ?
B6 B5 B6 B3 -138.3(3) 4_655 . . . ?
B3 B5 B6 B2 -64.2(4) 4_655 . . . ?
B3 B5 B6 B2 37.1(3) . . . . ?
B4 B5 B6 B2 -1.0(4) . . . . ?
B6 B5 B6 B2 -101.2(3) 4_655 . . . ?
B3 B5 B6 B7 -1.1(5) 4_655 . . . ?
B3 B5 B6 B7 100.1(3) . . . . ?
B4 B5 B6 B7 62.1(4) . . . . ?
B6 B5 B6 B7 -38.2(4) 4_655 . . . ?
C1' B3' B6' B2' 38.7(3) . . . . ?
B5' B3' B6' B2' 138.6(4) . . . . ?
B4' B3' B6' B2' 100.8(4) . . . . ?
C1' B3' B6' B6' -62.3(3) . . . 4_655 ?
B5' B3' B6' B6' 37.7(2) . . . 4_655 ?
B4' B3' B6' B6' -0.1(3) . . . 4_655 ?
B2' B3' B6' B6' -100.9(2) . . . 4_655 ?
C1' B3' B6' B7' 1.1(4) . . . . ?
B5' B3' B6' B7' 101.0(4) . . . . ?
B4' B3' B6' B7' 63.2(4) . . . . ?
B2' B3' B6' B7' -37.6(3) . . . . ?
C1' B3' B6' B5' -100.0(4) . . . . ?
B4' B3' B6' B5' -37.8(4) . . . . ?
B2' B3' B6' B5' -138.6(4) . . . . ?
C1' B2' B6' B3' -38.6(3) . . . . ?
B7' B2' B6' B3' -137.7(3) . . . . ?
B1' B2' B6' B3' -100.2(3) . . . . ?
C1' B2' B6' B6' 61.7(3) . . . 4_655 ?
B3' B2' B6' B6' 100.3(2) . . . 4_655 ?
B7' B2' B6' B6' -37.5(2) . . . 4_655 ?
B1' B2' B6' B6' 0.1(3) . . . 4_655 ?
C1' B2' B6' B7' 99.2(3) . . . . ?
B3' B2' B6' B7' 137.7(3) . . . . ?
B1' B2' B6' B7' 37.6(3) . . . . ?
C1' B2' B6' B5' -1.8(4) . . . . ?
B3' B2' B6' B5' 36.7(3) . . . . ?
B7' B2' B6' B5' -101.0(3) . . . . ?
B1' B2' B6' B5' -63.4(4) . . . . ?
B3' B5' B6' B3' 100.3(5) 4_655 . . . ?
B4' B5' B6' B3' 37.3(3) . . . . ?
B6' B5' B6' B3' 137.8(3) 4_655 . . . ?
B3' B5' B6' B2' 63.4(4) 4_655 . . . ?
B3' B5' B6' B2' -36.9(3) . . . . ?
B4' B5' B6' B2' 0.3(4) . . . . ?
B6' B5' B6' B2' 100.8(3) 4_655 . . . ?
B3' B5' B6' B6' -37.4(2) 4_655 . . 4_655 ?
B3' B5' B6' B6' -137.8(3) . . . 4_655 ?
B4' B5' B6' B6' -100.5(3) . . . 4_655 ?
B3' B5' B6' B7' 0.2(5) 4_655 . . . ?
B3' B5' B6' B7' -100.2(3) . . . . ?
B4' B5' B6' B7' -62.9(3) . . . . ?
B6' B5' B6' B7' 37.6(4) 4_655 . . . ?
C1 B2 B7 B2 -0.7(5) . . . 4_655 ?
B3 B2 B7 B2 -62.7(5) . . . 4_655 ?
B6 B2 B7 B2 -100.1(4) . . . 4_655 ?
B1 B2 B7 B2 37.8(4) . . . 4_655 ?
C1 B2 B7 B1 -38.5(3) . . . . ?
B3 B2 B7 B1 -100.5(4) . . . . ?
B6 B2 B7 B1 -138.0(4) . . . . ?
C1 B2 B7 B6 99.5(3) . . . . ?
B3 B2 B7 B6 37.5(3) . . . . ?
B1 B2 B7 B6 138.0(4) . . . . ?
C1 B2 B7 B6 62.7(4) . . . 4_655 ?
B3 B2 B7 B6 0.7(5) . . . 4_655 ?
B6 B2 B7 B6 -36.8(3) . . . 4_655 ?
B1 B2 B7 B6 101.2(4) . . . 4_655 ?
C1 B1 B7 B2 -38.6(3) 4_655 . . 4_655 ?
C1 B1 B7 B2 -99.2(3) . . . 4_655 ?
B2 B1 B7 B2 -137.8(5) . . . 4_655 ?
C1 B1 B7 B2 99.2(3) 4_655 . . . ?
C1 B1 B7 B2 38.6(3) . . . . ?
B2 B1 B7 B2 137.8(5) 4_655 . . . ?
C1 B1 B7 B6 61.6(3) 4_655 . . . ?
C1 B1 B7 B6 1.0(3) . . . . ?
B2 B1 B7 B6 100.2(4) 4_655 . . . ?
B2 B1 B7 B6 -37.6(3) . . . . ?
C1 B1 B7 B6 -1.0(3) 4_655 . . 4_655 ?
C1 B1 B7 B6 -61.6(3) . . . 4_655 ?
B2 B1 B7 B6 37.6(3) 4_655 . . 4_655 ?
B2 B1 B7 B6 -100.2(4) . . . 4_655 ?
B6 B6 B7 B2 -37.1(2) 4_655 . . 4_655 ?
B3 B6 B7 B2 63.9(4) . . . 4_655 ?
B2 B6 B7 B2 101.2(5) . . . 4_655 ?
B5 B6 B7 B2 1.1(5) . . . 4_655 ?
B6 B6 B7 B2 -138.3(3) 4_655 . . . ?
B3 B6 B7 B2 -37.4(3) . . . . ?
B5 B6 B7 B2 -100.1(3) . . . . ?
B6 B6 B7 B1 -100.7(3) 4_655 . . . ?
B3 B6 B7 B1 0.3(4) . . . . ?
B2 B6 B7 B1 37.7(3) . . . . ?
B5 B6 B7 B1 -62.4(4) . . . . ?
B3 B6 B7 B6 101.0(3) . . . 4_655 ?
B2 B6 B7 B6 138.3(3) . . . 4_655 ?
B5 B6 B7 B6 38.2(4) . . . 4_655 ?
C1' B2' B7' B2' 0.9(5) . . . 4_655 ?
B3' B2' B7' B2' 62.4(5) . . . 4_655 ?
B6' B2' B7' B2' 100.1(4) . . . 4_655 ?
B1' B2' B7' B2' -37.9(4) . . . 4_655 ?
C1' B2' B7' B1' 38.8(3) . . . . ?
B3' B2' B7' B1' 100.2(3) . . . . ?
B6' B2' B7' B1' 138.0(4) . . . . ?
C1' B2' B7' B6' -62.0(4) . . . 4_655 ?
B3' B2' B7' B6' -0.5(4) . . . 4_655 ?
B6' B2' B7' B6' 37.3(3) . . . 4_655 ?
B1' B2' B7' B6' -100.8(4) . . . 4_655 ?
C1' B2' B7' B6' -99.3(3) . . . . ?
B3' B2' B7' B6' -37.8(3) . . . . ?
B1' B2' B7' B6' -138.0(4) . . . . ?
C1' B1' B7' B2' -38.6(3) . . . . ?
C1' B1' B7' B2' -99.1(3) 4_655 . . . ?
B2' B1' B7' B2' -137.7(5) 4_655 . . . ?
C1' B1' B7' B2' 99.1(3) . . . 4_655 ?
C1' B1' B7' B2' 38.6(3) 4_655 . . 4_655 ?
B2' B1' B7' B2' 137.7(4) . . . 4_655 ?
C1' B1' B7' B6' 61.8(3) . . . 4_655 ?
C1' B1' B7' B6' 1.3(3) 4_655 . . 4_655 ?
B2' B1' B7' B6' -37.3(3) 4_655 . . 4_655 ?
B2' B1' B7' B6' 100.4(4) . . . 4_655 ?
C1' B1' B7' B6' -1.3(3) . . . . ?
C1' B1' B7' B6' -61.8(3) 4_655 . . . ?
B2' B1' B7' B6' -100.4(4) 4_655 . . . ?
B2' B1' B7' B6' 37.3(3) . . . . ?
B3' B6' B7' B2' 37.6(3) . . . . ?
B6' B6' B7' B2' 138.1(3) 4_655 . . . ?
B5' B6' B7' B2' 100.5(3) . . . . ?
B3' B6' B7' B2' -63.3(4) . . . 4_655 ?
B2' B6' B7' B2' -100.9(4) . . . 4_655 ?
B6' B6' B7' B2' 37.2(2) 4_655 . . 4_655 ?
B5' B6' B7' B2' -0.4(4) . . . 4_655 ?
B3' B6' B7' B1' 0.1(4) . . . . ?
B2' B6' B7' B1' -37.5(3) . . . . ?
B6' B6' B7' B1' 100.6(3) 4_655 . . . ?
B5' B6' B7' B1' 63.0(4) . . . . ?
B3' B6' B7' B6' -100.4(3) . . . 4_655 ?
B2' B6' B7' B6' -138.1(3) . . . 4_655 ?
B5' B6' B7' B6' -37.6(4) . . . 4_655 ?

