# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

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

data_4-Bi
_database_code_depnum_ccdc_archive 'CCDC 2086625'
loop_
_audit_author_name
_audit_author_address
'Alex P. Andrews'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2021-05-29 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H37 Bi F3 O4 P S'
_chemical_formula_sum            'C25 H37 Bi F3 O4 P S'
_chemical_formula_weight         730.55

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'
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'
S S 0.1246 0.1234 '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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.601(2)
_cell_length_b                   12.221(3)
_cell_length_c                   13.822(3)
_cell_angle_alpha                71.295(8)
_cell_angle_beta                 77.227(8)
_cell_angle_gamma                82.243(8)
_cell_volume                     1494.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6275
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      18.46

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.624
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    6.067
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            38738
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.440
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_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             5262
_reflns_number_gt                4024
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+0.4184P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5262
_refine_ls_number_parameters     377
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.4347(7) 0.3048(5) 0.4270(5) 0.0600(16) Uani 1 1 d . . . . .
C2 C 0.3023(7) 0.2664(6) 0.4810(5) 0.0656(17) Uani 1 1 d . . . . .
C3 C 0.2677(8) 0.2507(6) 0.5875(5) 0.0704(18) Uani 1 1 d . . . . .
H3 H 0.177339 0.223101 0.625054 0.085 Uiso 1 1 calc R U . . .
C4 C 0.3610(9) 0.2741(6) 0.6400(5) 0.073(2) Uani 1 1 d . . . . .
C5 C 0.4904(8) 0.3157(6) 0.5845(6) 0.077(2) Uani 1 1 d . . . . .
H5 H 0.555240 0.332865 0.619662 0.092 Uiso 1 1 calc R U . . .
C6 C 0.5280(7) 0.3331(6) 0.4783(6) 0.0692(18) Uani 1 1 d . . . . .
C7 C 0.1886(8) 0.2406(7) 0.4317(5) 0.083(2) Uani 1 1 d . . . . .
H7A H 0.142131 0.313497 0.394272 0.124 Uiso 1 1 calc R U . . .
H7B H 0.117005 0.194501 0.486171 0.124 Uiso 1 1 calc R U . . .
H7C H 0.233544 0.197150 0.383004 0.124 Uiso 1 1 calc R U . . .
C8 C 0.3229(10) 0.2565(8) 0.7574(6) 0.113(3) Uani 1 1 d . . . . .
H8A H 0.273414 0.185082 0.792120 0.169 Uiso 1 1 calc R U . . .
H8B H 0.260139 0.322403 0.770760 0.169 Uiso 1 1 calc R U . . .
H8C H 0.410628 0.250853 0.784354 0.169 Uiso 1 1 calc R U . . .
C9 C 0.6725(8) 0.3839(7) 0.4229(6) 0.092(2) Uani 1 1 d . . . . .
H9A H 0.741301 0.322775 0.405895 0.137 Uiso 1 1 calc R U . . .
H9B H 0.708133 0.415838 0.468675 0.137 Uiso 1 1 calc R U . . .
H9C H 0.660282 0.445485 0.358763 0.137 Uiso 1 1 calc R U . . .
C10 C 0.4264(6) 0.2001(5) 0.2112(4) 0.0519(15) Uani 1 1 d . . . . .
C11 C 0.4276(6) 0.0838(6) 0.2715(5) 0.0596(16) Uani 1 1 d . . . . .
C12 C 0.3892(7) 0.0041(6) 0.2314(6) 0.0701(18) Uani 1 1 d . . . . .
H12 H 0.387350 -0.074596 0.273313 0.084 Uiso 1 1 calc R U . . .
C13 C 0.3539(8) 0.0314(7) 0.1358(6) 0.076(2) Uani 1 1 d . . . . .
C14 C 0.3580(7) 0.1458(6) 0.0770(5) 0.0680(18) Uani 1 1 d . . . . .
H14 H 0.335207 0.167687 0.009590 0.082 Uiso 1 1 calc R U . . .
C15 C 0.3940(7) 0.2304(5) 0.1120(4) 0.0554(15) Uani 1 1 d . . . . .
C16 C 0.4701(8) 0.0395(6) 0.3772(5) 0.079(2) Uani 1 1 d . . . . .
H16A H 0.428223 0.092751 0.417605 0.119 Uiso 1 1 calc R U . . .
H16B H 0.574645 0.034638 0.368377 0.119 Uiso 1 1 calc R U . . .
H16C H 0.434939 -0.037433 0.413913 0.119 Uiso 1 1 calc R U . . .
C17 C 0.3152(10) -0.0626(7) 0.0967(7) 0.106(3) Uani 1 1 d . . . . .
H17A H 0.212499 -0.073547 0.120029 0.160 Uiso 1 1 calc R U . . .
H17B H 0.369780 -0.135535 0.124667 0.160 Uiso 1 1 calc R U . . .
H17C H 0.338427 -0.038943 0.020556 0.160 Uiso 1 1 calc R U . . .
C18 C 0.3968(8) 0.3525(6) 0.0388(5) 0.076(2) Uani 1 1 d . . . . .
H18A H 0.375466 0.353307 -0.027537 0.114 Uiso 1 1 calc R U . . .
H18B H 0.491916 0.380611 0.026896 0.114 Uiso 1 1 calc R U . . .
H18C H 0.324887 0.402869 0.069643 0.114 Uiso 1 1 calc R U . . .
C19 C 0.1127(12) 0.6007(10) 0.3131(9) 0.113(3) Uani 1 1 d . . . . .
O1 O 0.2659(5) 0.4521(4) 0.2330(4) 0.0773(13) Uani 1 1 d . . . . .
O3 O 0.3768(6) 0.6259(5) 0.2158(5) 0.1047(18) Uani 1 1 d . . . . .
O4 O 0.1960(8) 0.6334(6) 0.1186(5) 0.133(2) Uani 1 1 d . . . . .
O2 O 0.7186(5) 0.2248(4) 0.2735(4) 0.0747(13) Uani 1 1 d . . . . .
P1 P 0.8600(2) 0.2076(2) 0.20728(17) 0.0851(6) Uani 1 1 d D U . . .
S1 S 0.2535(2) 0.57790(18) 0.20753(15) 0.0765(5) Uani 1 1 d . . . . .
F1 F 0.1546(7) 0.5482(7) 0.4035(5) 0.160(3) Uani 1 1 d . . . . .
F2 F 0.0911(7) 0.7092(6) 0.3047(7) 0.201(4) Uani 1 1 d . . . . .
F3 F -0.0049(6) 0.5587(6) 0.3177(5) 0.148(2) Uani 1 1 d . . . . .
Bi Bi 0.50633(3) 0.34290(2) 0.25247(2) 0.05804(11) Uani 1 1 d . . . . .
C20 C 0.9986(16) 0.1310(18) 0.2623(12) 0.155(7) Uani 0.660(11) 1 d D U P A 1
H20A H 1.060558 0.093891 0.212571 0.186 Uiso 0.660(11) 1 calc R U P A 1
H20B H 1.056151 0.185910 0.273292 0.186 Uiso 0.660(11) 1 calc R U P A 1
C21 C 0.957(2) 0.0368(16) 0.3666(14) 0.167(8) Uani 0.660(11) 1 d D U P A 1
H21A H 0.911988 0.073416 0.420535 0.250 Uiso 0.660(11) 1 calc R U P A 1
H21B H 1.042862 -0.010705 0.386231 0.250 Uiso 0.660(11) 1 calc R U P A 1
H21C H 0.889327 -0.012210 0.359559 0.250 Uiso 0.660(11) 1 calc R U P A 1
C22 C 0.839(3) 0.146(2) 0.1107(15) 0.159(7) Uani 0.660(11) 1 d D U P A 1
H22A H 0.823047 0.063047 0.143587 0.191 Uiso 0.660(11) 1 calc R U P A 1
H22B H 0.752800 0.184602 0.081782 0.191 Uiso 0.660(11) 1 calc R U P A 1
C23 C 0.9731(17) 0.1602(18) 0.0194(13) 0.149(6) Uani 0.660(11) 1 d D U P A 1
H23A H 1.030909 0.219907 0.020541 0.223 Uiso 0.660(11) 1 calc R U P A 1
H23B H 0.941038 0.183041 -0.047316 0.223 Uiso 0.660(11) 1 calc R U P A 1
H23C H 1.030835 0.086429 0.028263 0.223 Uiso 0.660(11) 1 calc R U P A 1
C24 C 0.9715(16) 0.3221(14) 0.1860(14) 0.138(6) Uani 0.660(11) 1 d D U P A 1
H24A H 0.992016 0.322096 0.253085 0.166 Uiso 0.660(11) 1 calc R U P A 1
H24B H 1.063501 0.310298 0.140126 0.166 Uiso 0.660(11) 1 calc R U P A 1
C25 C 0.895(2) 0.4395(16) 0.1348(18) 0.133(7) Uani 0.660(11) 1 d D U P A 1
H25A H 0.874091 0.438914 0.068655 0.199 Uiso 0.660(11) 1 calc R U P A 1
H25B H 0.956520 0.502163 0.122151 0.199 Uiso 0.660(11) 1 calc R U P A 1
H25C H 0.804875 0.451707 0.181304 0.199 Uiso 0.660(11) 1 calc R U P A 1
C20' C 0.954(5) 0.119(3) 0.308(3) 0.171(11) Uani 0.340(11) 1 d D U P A 2
H20C H 1.054589 0.137890 0.296175 0.205 Uiso 0.340(11) 1 calc R U P A 2
H20D H 0.903675 0.119859 0.378907 0.205 Uiso 0.340(11) 1 calc R U P A 2
C21' C 0.939(4) 0.009(3) 0.285(3) 0.147(11) Uani 0.340(11) 1 d D U P A 2
H21D H 0.853998 -0.028018 0.330946 0.221 Uiso 0.340(11) 1 calc R U P A 2
H21E H 1.024123 -0.043241 0.296283 0.221 Uiso 0.340(11) 1 calc R U P A 2
H21F H 0.928254 0.028120 0.212322 0.221 Uiso 0.340(11) 1 calc R U P A 2
C22' C 0.833(6) 0.187(4) 0.092(3) 0.139(10) Uani 0.340(11) 1 d D U P A 2
H22C H 0.730586 0.177755 0.096036 0.167 Uiso 0.340(11) 1 calc R U P A 2
H22D H 0.865521 0.252513 0.030459 0.167 Uiso 0.340(11) 1 calc R U P A 2
C23' C 0.926(5) 0.074(4) 0.089(4) 0.199(12) Uiso 0.340(11) 1 d D U P A 2
H23D H 0.918780 0.053684 0.027406 0.298 Uiso 0.340(11) 1 calc R U P A 2
H23E H 1.026138 0.084830 0.086778 0.298 Uiso 0.340(11) 1 calc R U P A 2
H23F H 0.892313 0.010687 0.151816 0.298 Uiso 0.340(11) 1 calc R U P A 2
C24' C 0.919(3) 0.3418(19) 0.1073(16) 0.103(7) Uani 0.340(11) 1 d D U P A 2
H24C H 1.003450 0.322704 0.058553 0.124 Uiso 0.340(11) 1 calc R U P A 2
H24D H 0.841375 0.376182 0.067253 0.124 Uiso 0.340(11) 1 calc R U P A 2
C25' C 0.956(4) 0.432(3) 0.151(4) 0.123(10) Uani 0.340(11) 1 d D U P A 2
H25D H 0.933328 0.509584 0.106997 0.184 Uiso 0.340(11) 1 calc R U P A 2
H25E H 1.058589 0.421700 0.153353 0.184 Uiso 0.340(11) 1 calc R U P A 2
H25F H 0.900644 0.421103 0.221935 0.184 Uiso 0.340(11) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.382(9) . ?
C1 C6 1.395(8) . ?
C1 Bi 2.267(6) . ?
C2 C3 1.391(9) . ?
C2 C7 1.520(9) . ?
C3 C4 1.379(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(10) . ?
C4 C8 1.532(9) . ?
C5 C6 1.385(9) . ?
C5 H5 0.9500 . ?
C6 C9 1.534(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.395(8) . ?
C10 C11 1.398(8) . ?
C10 Bi 2.271(6) . ?
C11 C12 1.388(9) . ?
C11 C16 1.513(8) . ?
C12 C13 1.363(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(9) . ?
C13 C17 1.534(9) . ?
C14 C15 1.383(8) . ?
C14 H14 0.9500 . ?
C15 C18 1.510(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 F3 1.283(11) . ?
C19 F2 1.286(11) . ?
C19 F1 1.331(12) . ?
C19 S1 1.822(10) . ?
O1 S1 1.458(5) . ?
O1 Bi 2.528(5) . ?
O3 S1 1.431(5) . ?
O4 S1 1.392(6) . ?
O2 P1 1.491(5) . ?
O2 Bi 2.349(4) . ?
P1 C20 1.697(13) . ?
P1 C22' 1.766(19) . ?
P1 C22 1.785(15) . ?
P1 C24 1.786(13) . ?
P1 C20' 1.804(19) . ?
P1 C24' 1.834(16) . ?
C20 C21 1.539(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.577(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.548(17) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C20' C21' 1.51(2) . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' C23' 1.55(2) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24' C25' 1.530(19) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.0(6) . . ?
C2 C1 Bi 124.0(5) . . ?
C6 C1 Bi 115.8(5) . . ?
C1 C2 C3 118.9(6) . . ?
C1 C2 C7 124.4(6) . . ?
C3 C2 C7 116.7(6) . . ?
C4 C3 C2 121.7(7) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 118.6(6) . . ?
C5 C4 C8 119.7(7) . . ?
C3 C4 C8 121.7(7) . . ?
C4 C5 C6 121.2(7) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.5(7) . . ?
C5 C6 C9 117.2(6) . . ?
C1 C6 C9 123.3(6) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 119.2(5) . . ?
C15 C10 Bi 115.8(4) . . ?
C11 C10 Bi 124.3(4) . . ?
C12 C11 C10 118.0(6) . . ?
C12 C11 C16 118.1(6) . . ?
C10 C11 C16 123.9(6) . . ?
C13 C12 C11 124.1(7) . . ?
C13 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
C12 C13 C14 116.5(6) . . ?
C12 C13 C17 120.8(7) . . ?
C14 C13 C17 122.7(7) . . ?
C13 C14 C15 122.7(6) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C10 119.4(6) . . ?
C14 C15 C18 117.3(6) . . ?
C10 C15 C18 123.3(6) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F3 C19 F2 110.2(10) . . ?
F3 C19 F1 107.0(10) . . ?
F2 C19 F1 107.1(9) . . ?
F3 C19 S1 112.9(7) . . ?
F2 C19 S1 110.2(8) . . ?
F1 C19 S1 109.3(8) . . ?
S1 O1 Bi 119.7(3) . . ?
P1 O2 Bi 137.0(3) . . ?
O2 P1 C20 120.4(6) . . ?
O2 P1 C22' 109.3(18) . . ?
O2 P1 C22 110.2(8) . . ?
C20 P1 C22 107.4(12) . . ?
O2 P1 C24 111.1(6) . . ?
C20 P1 C24 79.9(9) . . ?
C22 P1 C24 125.5(10) . . ?
O2 P1 C20' 98.7(15) . . ?
C22' P1 C20' 132.1(19) . . ?
O2 P1 C24' 112.6(10) . . ?
C22' P1 C24' 77.2(19) . . ?
C20' P1 C24' 126.4(18) . . ?
O4 S1 O3 116.0(4) . . ?
O4 S1 O1 113.5(4) . . ?
O3 S1 O1 114.1(3) . . ?
O4 S1 C19 103.8(5) . . ?
O3 S1 C19 105.6(4) . . ?
O1 S1 C19 101.9(4) . . ?
C1 Bi C10 105.9(2) . . ?
C1 Bi O2 91.52(19) . . ?
C10 Bi O2 87.26(18) . . ?
C1 Bi O1 87.78(19) . . ?
C10 Bi O1 87.56(18) . . ?
O2 Bi O1 174.37(14) . . ?
C21 C20 P1 115.6(12) . . ?
C21 C20 H20A 108.4 . . ?
P1 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
P1 C20 H20B 108.4 . . ?
H20A C20 H20B 107.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 P1 112.2(15) . . ?
C23 C22 H22A 109.2 . . ?
P1 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
P1 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 P1 109.5(11) . . ?
C25 C24 H24A 109.8 . . ?
P1 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
P1 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21' C20' P1 93(2) . . ?
C21' C20' H20C 113.2 . . ?
P1 C20' H20C 113.2 . . ?
C21' C20' H20D 113.2 . . ?
P1 C20' H20D 113.2 . . ?
H20C C20' H20D 110.5 . . ?
C20' C21' H21D 109.5 . . ?
C20' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C20' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C23' C22' P1 103(3) . . ?
C23' C22' H22C 111.3 . . ?
P1 C22' H22C 111.3 . . ?
C23' C22' H22D 111.3 . . ?
P1 C22' H22D 111.3 . . ?
H22C C22' H22D 109.2 . . ?
C22' C23' H23D 109.5 . . ?
C22' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C22' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C25' C24' P1 114(2) . . ?
C25' C24' H24C 108.8 . . ?
P1 C24' H24C 108.8 . . ?
C25' C24' H24D 108.8 . . ?
P1 C24' H24D 108.8 . . ?
H24C C24' H24D 107.7 . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -3.4(10) . . . . ?
Bi C1 C2 C3 -177.2(5) . . . . ?
C6 C1 C2 C7 175.9(6) . . . . ?
Bi C1 C2 C7 2.1(10) . . . . ?
C1 C2 C3 C4 0.9(10) . . . . ?
C7 C2 C3 C4 -178.4(6) . . . . ?
C2 C3 C4 C5 1.0(11) . . . . ?
C2 C3 C4 C8 -179.9(7) . . . . ?
C3 C4 C5 C6 -0.6(11) . . . . ?
C8 C4 C5 C6 -179.7(7) . . . . ?
C4 C5 C6 C1 -1.8(11) . . . . ?
C4 C5 C6 C9 177.9(7) . . . . ?
C2 C1 C6 C5 3.8(10) . . . . ?
Bi C1 C6 C5 178.2(5) . . . . ?
C2 C1 C6 C9 -175.9(7) . . . . ?
Bi C1 C6 C9 -1.5(9) . . . . ?
C15 C10 C11 C12 -3.1(9) . . . . ?
Bi C10 C11 C12 -173.5(4) . . . . ?
C15 C10 C11 C16 176.0(6) . . . . ?
Bi C10 C11 C16 5.7(9) . . . . ?
C10 C11 C12 C13 1.8(10) . . . . ?
C16 C11 C12 C13 -177.4(7) . . . . ?
C11 C12 C13 C14 0.2(11) . . . . ?
C11 C12 C13 C17 178.9(7) . . . . ?
C12 C13 C14 C15 -0.8(10) . . . . ?
C17 C13 C14 C15 -179.5(7) . . . . ?
C13 C14 C15 C10 -0.6(10) . . . . ?
C13 C14 C15 C18 179.0(7) . . . . ?
C11 C10 C15 C14 2.6(9) . . . . ?
Bi C10 C15 C14 173.8(5) . . . . ?
C11 C10 C15 C18 -177.0(6) . . . . ?
Bi C10 C15 C18 -5.8(8) . . . . ?
Bi O2 P1 C20 166.4(10) . . . . ?
Bi O2 P1 C22' -51.2(18) . . . . ?
Bi O2 P1 C22 -67.7(10) . . . . ?
Bi O2 P1 C24 75.9(7) . . . . ?
Bi O2 P1 C20' 168.3(14) . . . . ?
Bi O2 P1 C24' 32.6(9) . . . . ?
Bi O1 S1 O4 124.3(4) . . . . ?
Bi O1 S1 O3 -11.6(4) . . . . ?
Bi O1 S1 C19 -124.8(5) . . . . ?
F3 C19 S1 O4 59.4(10) . . . . ?
F2 C19 S1 O4 -64.2(10) . . . . ?
F1 C19 S1 O4 178.4(7) . . . . ?
F3 C19 S1 O3 -178.1(8) . . . . ?
F2 C19 S1 O3 58.2(10) . . . . ?
F1 C19 S1 O3 -59.2(8) . . . . ?
F3 C19 S1 O1 -58.7(10) . . . . ?
F2 C19 S1 O1 177.7(8) . . . . ?
F1 C19 S1 O1 60.3(8) . . . . ?
O2 P1 C20 C21 29(2) . . . . ?
C22 P1 C20 C21 -99(2) . . . . ?
C24 P1 C20 C21 137(2) . . . . ?
O2 P1 C22 C23 163.0(14) . . . . ?
C20 P1 C22 C23 -64.1(19) . . . . ?
C24 P1 C22 C23 26(2) . . . . ?
O2 P1 C24 C25 -57.7(15) . . . . ?
C20 P1 C24 C25 -176.5(16) . . . . ?
C22 P1 C24 C25 79.2(18) . . . . ?
O2 P1 C20' C21' 102(3) . . . . ?
C22' P1 C20' C21' -24(5) . . . . ?
C24' P1 C20' C21' -131(3) . . . . ?
O2 P1 C22' C23' -128(3) . . . . ?
C20' P1 C22' C23' -6(5) . . . . ?
C24' P1 C22' C23' 122(4) . . . . ?
O2 P1 C24' C25' 68(3) . . . . ?
C22' P1 C24' C25' 174(3) . . . . ?
C20' P1 C24' C25' -52(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C23^a H23B^a O4 0.98 2.47 3.133(18) 124.8 2_665 yes
C22'^b H22D^b O4 0.99 2.24 3.08(4) 141.8 2_665 yes
C25'^b H25E^b O1 0.98 2.60 3.47(3) 148.6 1_655 yes

_refine_diff_density_max         0.656
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.094

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

data_4-Sb
_database_code_depnum_ccdc_archive 'CCDC 2086627'
loop_
_audit_author_name
_audit_author_address
'Alex P. Andrews'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2021-05-29 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H37 O P Sb, C F3 O3 S'
_chemical_formula_sum            'C29 H37 F3 O4 P S Sb'
_chemical_formula_weight         691.36

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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                   10.277(4)
_cell_length_b                   15.806(6)
_cell_length_c                   19.121(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.915(13)
_cell_angle_gamma                90
_cell_volume                     3083(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2672
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      19.30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.489
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    1.064
_shelx_estimated_absorpt_T_min   0.906
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            36134
_diffrn_reflns_av_unetI/netI     0.1070
_diffrn_reflns_av_R_equivalents  0.1417
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.376
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             5433
_reflns_number_gt                3449
_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.

The solvent used for crystallization was dichloromethane and layered 
in pentane. Final Fourier difference electron density map showed the
presence of pentane in the lattice. However, the solvent molecule
 was so entangled by disorder that it was not possible to model 
them to chemically meaningful positions. 
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+5.0003P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5433
_refine_ls_number_parameters     353
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.2990(6) 0.4384(4) 0.3343(3) 0.0315(16) Uani 1 1 d . . . . .
C2 C 0.1796(7) 0.4794(4) 0.3180(4) 0.0390(18) Uani 1 1 d . . . . .
C3 C 0.1626(7) 0.5573(4) 0.3506(4) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.080339 0.584990 0.341459 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2603(8) 0.5954(4) 0.3955(4) 0.047(2) Uani 1 1 d . . . . .
C5 C 0.3804(8) 0.5547(4) 0.4078(4) 0.0438(19) Uani 1 1 d . . . . .
H5 H 0.449161 0.580537 0.438043 0.053 Uiso 1 1 calc R U . . .
C6 C 0.4030(7) 0.4774(4) 0.3770(4) 0.0387(18) Uani 1 1 d . . . . .
C7 C 0.0685(7) 0.4485(4) 0.2663(4) 0.054(2) Uani 1 1 d . . . . .
H7A H -0.004544 0.488696 0.264281 0.080 Uiso 1 1 calc R U . . .
H7B H 0.097834 0.443734 0.219530 0.080 Uiso 1 1 calc R U . . .
H7C H 0.039511 0.393018 0.281170 0.080 Uiso 1 1 calc R U . . .
C8 C 0.2357(9) 0.6803(5) 0.4289(4) 0.073(3) Uani 1 1 d . . . . .
H8A H 0.314798 0.698126 0.459097 0.109 Uiso 1 1 calc R U . . .
H8B H 0.213619 0.722523 0.391856 0.109 Uiso 1 1 calc R U . . .
H8C H 0.162849 0.674957 0.457310 0.109 Uiso 1 1 calc R U . . .
C9 C 0.5388(7) 0.4400(5) 0.3936(4) 0.051(2) Uani 1 1 d . . . . .
H9A H 0.542916 0.385744 0.369116 0.076 Uiso 1 1 calc R U . . .
H9B H 0.603618 0.478914 0.377961 0.076 Uiso 1 1 calc R U . . .
H9C H 0.557831 0.430959 0.444545 0.076 Uiso 1 1 calc R U . . .
C10 C 0.4327(6) 0.2450(4) 0.3685(4) 0.0371(17) Uani 1 1 d . . . . .
C11 C 0.5281(7) 0.1906(4) 0.3476(4) 0.047(2) Uani 1 1 d . . . . .
C12 C 0.5924(7) 0.1349(5) 0.3979(6) 0.066(3) Uani 1 1 d . . . . .
H12 H 0.656197 0.097055 0.383841 0.080 Uiso 1 1 calc R U . . .
C13 C 0.5658(9) 0.1336(5) 0.4672(6) 0.069(3) Uani 1 1 d . . . . .
C14 C 0.4747(8) 0.1888(5) 0.4862(5) 0.061(2) Uani 1 1 d . . . . .
H14 H 0.457665 0.189788 0.533948 0.074 Uiso 1 1 calc R U . . .
C15 C 0.4055(7) 0.2439(4) 0.4385(4) 0.0434(19) Uani 1 1 d . . . . .
C16 C 0.3087(8) 0.3015(5) 0.4674(4) 0.056(2) Uani 1 1 d . . . . .
H16A H 0.266117 0.337190 0.429478 0.084 Uiso 1 1 calc R U . . .
H16B H 0.242397 0.267488 0.487315 0.084 Uiso 1 1 calc R U . . .
H16C H 0.354498 0.337314 0.504343 0.084 Uiso 1 1 calc R U . . .
C17 C 0.5642(7) 0.1903(5) 0.2738(4) 0.056(2) Uani 1 1 d . . . . .
H17A H 0.632477 0.147855 0.269931 0.084 Uiso 1 1 calc R U . . .
H17B H 0.486659 0.176505 0.240735 0.084 Uiso 1 1 calc R U . . .
H17C H 0.596933 0.246280 0.262570 0.084 Uiso 1 1 calc R U . . .
C18 C 0.6412(9) 0.0748(6) 0.5200(5) 0.103(4) Uani 1 1 d . . . . .
H18A H 0.701702 0.040242 0.496166 0.155 Uiso 1 1 calc R U . . .
H18B H 0.691088 0.108273 0.557207 0.155 Uiso 1 1 calc R U . . .
H18C H 0.579743 0.037819 0.540869 0.155 Uiso 1 1 calc R U . . .
C21 C 0.1306(7) 0.1010(4) 0.2897(4) 0.0440(19) Uani 1 1 d D U . . .
H21A H 0.063212 0.060232 0.269476 0.053 Uiso 1 1 calc R U . . .
H21B H 0.193237 0.108979 0.254714 0.053 Uiso 1 1 calc R U . . .
C22 C 0.2041(8) 0.0624(5) 0.3563(4) 0.073(3) Uani 1 1 d D U . . .
H22A H 0.243631 0.008564 0.344609 0.110 Uiso 1 1 calc R U . . .
H22B H 0.273101 0.101333 0.376130 0.110 Uiso 1 1 calc R U . . .
H22C H 0.142790 0.052479 0.390924 0.110 Uiso 1 1 calc R U . . .
C25 C 0.6161(13) 0.3791(7) 0.1096(6) 0.094(4) Uani 1 1 d . . . . .
F1 F 0.5888(7) 0.2974(4) 0.1080(4) 0.120(2) Uani 1 1 d . . . . .
F2 F 0.5224(8) 0.4211(5) 0.0725(3) 0.146(3) Uani 1 1 d . . . . .
F3 F 0.7242(8) 0.3908(5) 0.0800(4) 0.159(3) Uani 1 1 d . . . . .
O2 O 0.1486(4) 0.2712(3) 0.3231(2) 0.0335(11) Uani 1 1 d . . . . .
O1 O 0.5169(5) 0.4007(3) 0.2246(3) 0.0541(14) Uani 1 1 d . . . . .
O3 O 0.7466(5) 0.3703(4) 0.2325(4) 0.087(2) Uani 1 1 d . . . . .
O4 O 0.6648(6) 0.5070(3) 0.1921(4) 0.082(2) Uani 1 1 d . . . . .
P1 P 0.05276(18) 0.19961(11) 0.30196(11) 0.0402(5) Uani 1 1 d D . . . .
S1 S 0.63922(19) 0.41938(12) 0.19973(13) 0.0537(6) Uani 1 1 d . . . . .
Sb Sb 0.31902(4) 0.31601(3) 0.28541(2) 0.03177(16) Uani 1 1 d . . . . .
C20 C -0.1323(10) 0.1646(6) 0.1802(5) 0.043(3) Uani 0.680(10) 1 d D U P A 1
H20A H -0.167284 0.183532 0.132801 0.065 Uiso 0.680(10) 1 calc R U P A 1
H20B H -0.094960 0.107781 0.177414 0.065 Uiso 0.680(10) 1 calc R U P A 1
H20C H -0.203069 0.163138 0.210212 0.065 Uiso 0.680(10) 1 calc R U P A 1
C23 C -0.0435(17) 0.1857(10) 0.3733(10) 0.097(6) Uani 0.680(10) 1 d D U P A 1
H23A H -0.110088 0.141268 0.360760 0.116 Uiso 0.680(10) 1 calc R U P A 1
H23B H 0.013842 0.166756 0.415695 0.116 Uiso 0.680(10) 1 calc R U P A 1
C24 C -0.1127(17) 0.2688(10) 0.3900(11) 0.115(7) Uani 0.680(10) 1 d D U P A 1
H24A H -0.164444 0.259246 0.429116 0.173 Uiso 0.680(10) 1 calc R U P A 1
H24B H -0.046854 0.312595 0.403207 0.173 Uiso 0.680(10) 1 calc R U P A 1
H24C H -0.170673 0.287130 0.348321 0.173 Uiso 0.680(10) 1 calc R U P A 1
C19 C -0.0253(12) 0.2259(8) 0.2115(6) 0.038(3) Uani 0.680(10) 1 d D U P A 1
H19A H -0.063961 0.283245 0.212423 0.046 Uiso 0.680(10) 1 calc R U P A 1
H19B H 0.043883 0.228023 0.179706 0.046 Uiso 0.680(10) 1 calc R U P A 1
C19' C -0.0860(19) 0.2132(16) 0.2433(10) 0.046(6) Uani 0.320(10) 1 d D U P A 2
H19C H -0.141105 0.161710 0.240581 0.056 Uiso 0.320(10) 1 calc R U P A 2
H19D H -0.138275 0.261642 0.257248 0.056 Uiso 0.320(10) 1 calc R U P A 2
C20' C -0.035(3) 0.230(2) 0.1733(12) 0.049(7) Uani 0.320(10) 1 d D U P A 2
H20D H -0.109177 0.238873 0.136730 0.074 Uiso 0.320(10) 1 calc R U P A 2
H20E H 0.019848 0.281191 0.177354 0.074 Uiso 0.320(10) 1 calc R U P A 2
H20F H 0.017038 0.181916 0.160797 0.074 Uiso 0.320(10) 1 calc R U P A 2
C24' C -0.053(3) 0.221(2) 0.4277(12) 0.077(9) Uani 0.320(10) 1 d D U P A 2
H24D H -0.134512 0.226307 0.449557 0.115 Uiso 0.320(10) 1 calc R U P A 2
H24E H -0.003661 0.171963 0.447432 0.115 Uiso 0.320(10) 1 calc R U P A 2
H24F H -0.000524 0.272403 0.437209 0.115 Uiso 0.320(10) 1 calc R U P A 2
C23' C -0.087(2) 0.210(3) 0.3479(12) 0.065(8) Uani 0.320(10) 1 d D U P A 2
H23C H -0.138927 0.259029 0.328763 0.078 Uiso 0.320(10) 1 calc R U P A 2
H23D H -0.142060 0.158711 0.338973 0.078 Uiso 0.320(10) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.391(9) . ?
C1 C6 1.407(9) . ?
C1 Sb 2.169(6) . ?
C2 C3 1.400(9) . ?
C2 C7 1.500(9) . ?
C3 C4 1.378(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(10) . ?
C4 C8 1.520(10) . ?
C5 C6 1.388(9) . ?
C5 H5 0.9500 . ?
C6 C9 1.514(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.398(10) . ?
C10 C15 1.401(10) . ?
C10 Sb 2.168(6) . ?
C11 C12 1.408(10) . ?
C11 C17 1.502(11) . ?
C12 C13 1.384(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.361(12) . ?
C13 C18 1.516(11) . ?
C14 C15 1.393(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.501(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C22 1.528(8) . ?
C21 P1 1.780(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 F2 1.306(12) . ?
C25 F3 1.318(12) . ?
C25 F1 1.322(12) . ?
C25 S1 1.826(12) . ?
O2 P1 1.522(4) . ?
O2 Sb 2.096(4) . ?
O1 S1 1.428(5) . ?
O3 S1 1.430(6) . ?
O4 S1 1.420(5) . ?
P1 C19' 1.718(15) . ?
P1 C23' 1.777(18) . ?
P1 C23 1.792(12) . ?
P1 C19 1.865(10) . ?
C20 C19 1.533(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 C24 1.544(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19' C20' 1.518(18) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C24' C23' 1.534(19) . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.9(6) . . ?
C2 C1 Sb 116.5(5) . . ?
C6 C1 Sb 122.5(5) . . ?
C1 C2 C3 117.6(6) . . ?
C1 C2 C7 125.3(6) . . ?
C3 C2 C7 117.0(6) . . ?
C4 C3 C2 122.8(7) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 118.0(7) . . ?
C3 C4 C8 120.2(8) . . ?
C5 C4 C8 121.9(7) . . ?
C4 C5 C6 121.9(7) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.5(7) . . ?
C5 C6 C9 116.9(6) . . ?
C1 C6 C9 124.5(6) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 119.5(6) . . ?
C11 C10 Sb 116.4(5) . . ?
C15 C10 Sb 123.7(5) . . ?
C10 C11 C12 118.5(8) . . ?
C10 C11 C17 122.1(6) . . ?
C12 C11 C17 119.4(8) . . ?
C13 C12 C11 122.1(9) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C14 C13 C12 117.9(8) . . ?
C14 C13 C18 121.9(10) . . ?
C12 C13 C18 120.2(10) . . ?
C13 C14 C15 122.6(9) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C10 119.2(8) . . ?
C14 C15 C16 116.6(8) . . ?
C10 C15 C16 124.2(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C21 P1 115.1(6) . . ?
C22 C21 H21A 108.5 . . ?
P1 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
P1 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F2 C25 F3 107.5(10) . . ?
F2 C25 F1 110.0(12) . . ?
F3 C25 F1 108.4(9) . . ?
F2 C25 S1 109.8(7) . . ?
F3 C25 S1 109.6(10) . . ?
F1 C25 S1 111.4(8) . . ?
P1 O2 Sb 134.5(3) . . ?
O2 P1 C19' 122.7(8) . . ?
O2 P1 C23' 109.6(12) . . ?
C19' P1 C23' 69.9(11) . . ?
O2 P1 C21 113.5(3) . . ?
C19' P1 C21 112.0(9) . . ?
C23' P1 C21 123.1(13) . . ?
O2 P1 C23 106.7(6) . . ?
C21 P1 C23 107.0(6) . . ?
O2 P1 C19 105.9(4) . . ?
C21 P1 C19 102.9(5) . . ?
C23 P1 C19 121.2(8) . . ?
O4 S1 O1 114.7(3) . . ?
O4 S1 O3 115.5(4) . . ?
O1 S1 O3 113.9(4) . . ?
O4 S1 C25 104.3(5) . . ?
O1 S1 C25 102.9(5) . . ?
O3 S1 C25 103.3(5) . . ?
O2 Sb C10 88.4(2) . . ?
O2 Sb C1 91.5(2) . . ?
C10 Sb C1 102.5(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C23 P1 111.3(12) . . ?
C24 C23 H23A 109.4 . . ?
P1 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
P1 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C19 P1 115.4(8) . . ?
C20 C19 H19A 108.4 . . ?
P1 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
P1 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
C20' C19' P1 104.5(16) . . ?
C20' C19' H19C 110.8 . . ?
P1 C19' H19C 110.8 . . ?
C20' C19' H19D 110.8 . . ?
P1 C19' H19D 110.8 . . ?
H19C C19' H19D 108.9 . . ?
C19' C20' H20D 109.5 . . ?
C19' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C19' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C23' C24' H24D 109.5 . . ?
C23' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C23' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C24' C23' P1 114(2) . . ?
C24' C23' H23C 108.8 . . ?
P1 C23' H23C 108.8 . . ?
C24' C23' H23D 108.8 . . ?
P1 C23' H23D 108.8 . . ?
H23C C23' H23D 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -5.7(10) . . . . ?
Sb C1 C2 C3 178.0(5) . . . . ?
C6 C1 C2 C7 172.1(7) . . . . ?
Sb C1 C2 C7 -4.2(9) . . . . ?
C1 C2 C3 C4 2.5(11) . . . . ?
C7 C2 C3 C4 -175.5(7) . . . . ?
C2 C3 C4 C5 0.8(11) . . . . ?
C2 C3 C4 C8 179.6(7) . . . . ?
C3 C4 C5 C6 -0.9(11) . . . . ?
C8 C4 C5 C6 -179.7(7) . . . . ?
C4 C5 C6 C1 -2.3(10) . . . . ?
C4 C5 C6 C9 179.1(7) . . . . ?
C2 C1 C6 C5 5.6(10) . . . . ?
Sb C1 C6 C5 -178.3(5) . . . . ?
C2 C1 C6 C9 -175.9(6) . . . . ?
Sb C1 C6 C9 0.2(9) . . . . ?
C15 C10 C11 C12 1.1(10) . . . . ?
Sb C10 C11 C12 -171.7(5) . . . . ?
C15 C10 C11 C17 -178.4(6) . . . . ?
Sb C10 C11 C17 8.8(9) . . . . ?
C10 C11 C12 C13 -1.1(11) . . . . ?
C17 C11 C12 C13 178.4(7) . . . . ?
C11 C12 C13 C14 -0.5(12) . . . . ?
C11 C12 C13 C18 -177.7(7) . . . . ?
C12 C13 C14 C15 2.1(12) . . . . ?
C18 C13 C14 C15 179.3(7) . . . . ?
C13 C14 C15 C10 -2.0(11) . . . . ?
C13 C14 C15 C16 -179.7(7) . . . . ?
C11 C10 C15 C14 0.3(10) . . . . ?
Sb C10 C15 C14 172.6(5) . . . . ?
C11 C10 C15 C16 177.8(7) . . . . ?
Sb C10 C15 C16 -9.9(10) . . . . ?
Sb O2 P1 C19' -91.6(10) . . . . ?
Sb O2 P1 C23' -169.8(11) . . . . ?
Sb O2 P1 C21 48.2(5) . . . . ?
Sb O2 P1 C23 165.7(7) . . . . ?
Sb O2 P1 C19 -63.9(6) . . . . ?
C22 C21 P1 O2 66.3(6) . . . . ?
C22 C21 P1 C19' -149.5(10) . . . . ?
C22 C21 P1 C23' -69.9(12) . . . . ?
C22 C21 P1 C23 -51.1(9) . . . . ?
C22 C21 P1 C19 -179.8(7) . . . . ?
F2 C25 S1 O4 -56.7(10) . . . . ?
F3 C25 S1 O4 61.2(8) . . . . ?
F1 C25 S1 O4 -178.9(8) . . . . ?
F2 C25 S1 O1 63.4(10) . . . . ?
F3 C25 S1 O1 -178.8(7) . . . . ?
F1 C25 S1 O1 -58.8(9) . . . . ?
F2 C25 S1 O3 -177.8(8) . . . . ?
F3 C25 S1 O3 -60.0(8) . . . . ?
F1 C25 S1 O3 60.0(9) . . . . ?
O2 P1 C23 C24 56.5(17) . . . . ?
C21 P1 C23 C24 178.3(14) . . . . ?
C19 P1 C23 C24 -64.5(17) . . . . ?
O2 P1 C19 C20 -176.8(8) . . . . ?
C21 P1 C19 C20 63.8(10) . . . . ?
C23 P1 C19 C20 -55.4(12) . . . . ?
O2 P1 C19' C20' 67(2) . . . . ?
C23' P1 C19' C20' 168(3) . . . . ?
C21 P1 C19' C20' -73(2) . . . . ?
O2 P1 C23' C24' -50(3) . . . . ?
C19' P1 C23' C24' -169(4) . . . . ?
C21 P1 C23' C24' 87(3) . . . . ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.110



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

data_3-Sb
_database_code_depnum_ccdc_archive 'CCDC 2086626'
loop_
_audit_author_name
_audit_author_address
'Alex P. Andrews'
;IISER Thiruvananthapuram
India
;
_audit_update_record             
;
2021-05-29 deposited with the CCDC.	2021-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H22 F3 O3 S Sb'
_chemical_formula_sum            'C19 H22 F3 O3 S Sb'
_chemical_formula_weight         509.17

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.2653(19)
_cell_length_b                   16.097(4)
_cell_length_c                   17.027(5)
_cell_angle_alpha                85.443(8)
_cell_angle_beta                 89.167(9)
_cell_angle_gamma                84.022(8)
_cell_volume                     1974.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6602
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      26.58

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      1.713
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.058
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    1.547
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            43116
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_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_reflns_theta_min         1.200
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             6962
_reflns_number_gt                5442
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+31.2047P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6962
_refine_ls_number_parameters     492
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1481
_refine_ls_wR_factor_gt          0.1384
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.0083(12) 0.2357(5) 1.0365(5) 0.022(2) Uani 1 1 d . . . . .
C2 C 0.0573(11) 0.2722(5) 1.1047(5) 0.0185(19) Uani 1 1 d . . . . .
C3 C 0.0441(12) 0.2298(6) 1.1770(5) 0.023(2) Uani 1 1 d . . . . .
H3 H 0.083019 0.253981 1.222281 0.028 Uiso 1 1 calc R U . . .
C4 C -0.0255(12) 0.1515(6) 1.1860(5) 0.024(2) Uani 1 1 d . . . . .
C5 C -0.0781(12) 0.1161(6) 1.1199(5) 0.023(2) Uani 1 1 d . . . . .
H5 H -0.122715 0.062509 1.125574 0.027 Uiso 1 1 calc R U . . .
C6 C -0.0673(12) 0.1575(6) 1.0436(5) 0.0213(19) Uani 1 1 d . . . . .
C7 C 0.1259(15) 0.3580(6) 1.0999(6) 0.035(2) Uani 1 1 d . . . . .
H7A H 0.127961 0.380579 1.044719 0.052 Uiso 1 1 calc R U . . .
H7B H 0.043078 0.395553 1.130311 0.052 Uiso 1 1 calc R U . . .
H7C H 0.251142 0.353573 1.121485 0.052 Uiso 1 1 calc R U . . .
C8 C -0.0454(14) 0.1065(7) 1.2675(6) 0.037(3) Uani 1 1 d . . . . .
H8A H -0.001801 0.140233 1.307487 0.055 Uiso 1 1 calc R U . . .
H8B H -0.175705 0.098378 1.277531 0.055 Uiso 1 1 calc R U . . .
H8C H 0.028641 0.051844 1.269774 0.055 Uiso 1 1 calc R U . . .
C9 C -0.1425(13) 0.1175(6) 0.9752(6) 0.028(2) Uani 1 1 d . . . . .
H9A H -0.126113 0.152550 0.926377 0.042 Uiso 1 1 calc R U . . .
H9B H -0.075790 0.061852 0.970910 0.042 Uiso 1 1 calc R U . . .
H9C H -0.274504 0.112005 0.983875 0.042 Uiso 1 1 calc R U . . .
C10 C 0.1021(12) 0.2329(5) 0.8337(5) 0.0202(19) Uani 1 1 d . . . . .
C11 C 0.2141(12) 0.1535(6) 0.8434(5) 0.024(2) Uani 1 1 d . . . . .
C12 C 0.2542(12) 0.1106(6) 0.7769(5) 0.023(2) Uani 1 1 d . . . . .
H12 H 0.323914 0.057179 0.782919 0.027 Uiso 1 1 calc R U . . .
C13 C 0.1969(12) 0.1422(6) 0.7012(6) 0.026(2) Uani 1 1 d . . . . .
C14 C 0.0950(12) 0.2217(6) 0.6939(5) 0.023(2) Uani 1 1 d . . . . .
H14 H 0.053486 0.244503 0.643306 0.028 Uiso 1 1 calc R U . . .
C15 C 0.0539(11) 0.2673(5) 0.7583(5) 0.0183(19) Uani 1 1 d . . . . .
C16 C 0.2977(12) 0.1163(6) 0.9213(5) 0.0220(19) Uani 1 1 d . . . . .
H16A H 0.257971 0.153034 0.962959 0.033 Uiso 1 1 calc R U . . .
H16B H 0.256141 0.060856 0.934212 0.033 Uiso 1 1 calc R U . . .
H16C H 0.433035 0.111149 0.916995 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2493(14) 0.0945(7) 0.6311(6) 0.032(2) Uani 1 1 d . . . . .
H17A H 0.197270 0.126060 0.583464 0.049 Uiso 1 1 calc R U . . .
H17B H 0.384391 0.086387 0.626261 0.049 Uiso 1 1 calc R U . . .
H17C H 0.200450 0.039875 0.637436 0.049 Uiso 1 1 calc R U . . .
C18 C -0.0548(14) 0.3522(6) 0.7409(6) 0.032(2) Uani 1 1 d . . . . .
H18A H -0.077062 0.379657 0.789972 0.048 Uiso 1 1 calc R U . . .
H18B H 0.015976 0.386955 0.704264 0.048 Uiso 1 1 calc R U . . .
H18C H -0.173451 0.344925 0.717067 0.048 Uiso 1 1 calc R U . . .
C19 C -0.4966(14) 0.4346(6) 0.8770(6) 0.031(2) Uani 1 1 d . . . . .
C20 C 0.6099(13) 0.2341(6) 0.5384(5) 0.024(2) Uani 1 1 d . . . . .
C21 C 0.5454(11) 0.2722(5) 0.6066(5) 0.0190(19) Uani 1 1 d . . . . .
C22 C 0.5788(11) 0.2319(5) 0.6802(5) 0.0170(18) Uani 1 1 d . . . . .
H22 H 0.527328 0.257459 0.725140 0.020 Uiso 1 1 calc R U . . .
C23 C 0.6850(12) 0.1554(6) 0.6908(5) 0.023(2) Uani 1 1 d . . . . .
C24 C 0.7566(12) 0.1187(6) 0.6242(5) 0.024(2) Uani 1 1 d . . . . .
H24 H 0.829889 0.066230 0.630554 0.029 Uiso 1 1 calc R U . . .
C25 C 0.7246(11) 0.1561(5) 0.5486(5) 0.0195(19) Uani 1 1 d . . . . .
C26 C 0.4277(14) 0.3572(6) 0.6011(6) 0.034(2) Uani 1 1 d . . . . .
H26A H 0.415060 0.378598 0.545723 0.051 Uiso 1 1 calc R U . . .
H26B H 0.304928 0.350547 0.623815 0.051 Uiso 1 1 calc R U . . .
H26C H 0.488026 0.396856 0.630258 0.051 Uiso 1 1 calc R U . . .
C27 C 0.7315(13) 0.1151(6) 0.7727(5) 0.028(2) Uani 1 1 d . . . . .
H27A H 0.807257 0.061585 0.768523 0.041 Uiso 1 1 calc R U . . .
H27B H 0.800344 0.152400 0.801153 0.041 Uiso 1 1 calc R U . . .
H27C H 0.616835 0.105338 0.801425 0.041 Uiso 1 1 calc R U . . .
C28 C 0.8188(13) 0.1137(6) 0.4797(6) 0.029(2) Uani 1 1 d . . . . .
H28A H 0.784024 0.146727 0.430348 0.043 Uiso 1 1 calc R U . . .
H28B H 0.953413 0.109632 0.486037 0.043 Uiso 1 1 calc R U . . .
H28C H 0.779753 0.057338 0.478352 0.043 Uiso 1 1 calc R U . . .
C29 C 0.5283(12) 0.2318(5) 0.3356(5) 0.022(2) Uani 1 1 d . . . . .
C30 C 0.4539(12) 0.1535(6) 0.3425(5) 0.0223(19) Uani 1 1 d . . . . .
C31 C 0.4304(12) 0.1128(6) 0.2745(5) 0.025(2) Uani 1 1 d . . . . .
H31 H 0.384757 0.059423 0.279269 0.030 Uiso 1 1 calc R U . . .
C32 C 0.4719(12) 0.1482(6) 0.1997(5) 0.025(2) Uani 1 1 d . . . . .
C33 C 0.5383(12) 0.2268(6) 0.1934(6) 0.025(2) Uani 1 1 d . . . . .
H33 H 0.565146 0.252164 0.142807 0.031 Uiso 1 1 calc R U . . .
C34 C 0.5656(11) 0.2686(6) 0.2600(5) 0.0195(19) Uani 1 1 d . . . . .
C35 C 0.6340(15) 0.3540(6) 0.2454(6) 0.035(2) Uani 1 1 d . . . . .
H35A H 0.648546 0.377785 0.295927 0.052 Uiso 1 1 calc R U . . .
H35B H 0.753567 0.348608 0.217940 0.052 Uiso 1 1 calc R U . . .
H35C H 0.544285 0.390880 0.213030 0.052 Uiso 1 1 calc R U . . .
C36 C 0.4393(13) 0.1049(6) 0.1268(5) 0.027(2) Uani 1 1 d . . . . .
H36A H 0.476633 0.139135 0.080286 0.041 Uiso 1 1 calc R U . . .
H36B H 0.512482 0.050100 0.129471 0.041 Uiso 1 1 calc R U . . .
H36C H 0.307675 0.097418 0.123277 0.041 Uiso 1 1 calc R U . . .
C37 C 0.3886(12) 0.1113(6) 0.4199(6) 0.027(2) Uani 1 1 d . . . . .
H37A H 0.411946 0.145302 0.463255 0.040 Uiso 1 1 calc R U . . .
H37B H 0.255758 0.106068 0.417000 0.040 Uiso 1 1 calc R U . . .
H37C H 0.456252 0.055539 0.429086 0.040 Uiso 1 1 calc R U . . .
C38 C 1.0363(12) 0.4308(6) 0.3807(6) 0.026(2) Uani 1 1 d . . . . .
F1 F -0.6441(9) 0.4781(4) 0.9024(4) 0.0499(18) Uani 1 1 d . . . . .
F2 F -0.3617(9) 0.4823(4) 0.8690(5) 0.063(2) Uani 1 1 d . . . . .
F3 F -0.5383(10) 0.4130(4) 0.8064(4) 0.0568(19) Uani 1 1 d . . . . .
F4 F 1.1579(9) 0.4744(4) 0.4057(5) 0.0530(19) Uani 1 1 d . . . . .
F5 F 0.8772(9) 0.4776(4) 0.3719(5) 0.064(2) Uani 1 1 d . . . . .
F6 F 1.0886(11) 0.4090(4) 0.3089(4) 0.0575(19) Uani 1 1 d . . . . .
O2 O -0.5875(9) 0.2947(4) 0.9415(5) 0.0399(19) Uani 1 1 d . . . . .
O3 O -0.3801(10) 0.3726(5) 1.0151(4) 0.0414(18) Uani 1 1 d . . . . .
O1 O -0.2688(8) 0.3003(4) 0.9017(4) 0.0254(14) Uani 1 1 d . . . . .
O4 O 0.9370(10) 0.3685(5) 0.5180(4) 0.0389(18) Uani 1 1 d . . . . .
O5 O 0.8662(8) 0.2963(4) 0.4042(4) 0.0281(15) Uani 1 1 d . . . . .
O6 O 1.1840(9) 0.2901(4) 0.4453(4) 0.0345(17) Uani 1 1 d . . . . .
S1 S -0.4325(3) 0.34176(14) 0.94391(14) 0.0242(5) Uani 1 1 d . . . . .
Sb Sb 0.02922(8) 0.31217(3) 0.92767(3) 0.01839(17) Uani 1 1 d . . . . .
Sb2 Sb 0.56234(7) 0.30964(3) 0.42990(3) 0.01444(16) Uani 1 1 d . . . . .
S2 S 1.0038(6) 0.33708(16) 0.44637(15) 0.0165(11) Uani 0.874(15) 1 d . U P A 1
S2' S 1.098(4) 0.3426(11) 0.4512(10) 0.008(6) Uiso 0.126(15) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.408(12) . ?
C1 C6 1.422(12) . ?
C1 Sb 2.154(9) . ?
C2 C3 1.367(12) . ?
C2 C7 1.512(13) . ?
C3 C4 1.402(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(13) . ?
C4 C8 1.526(13) . ?
C5 C6 1.417(12) . ?
C5 H5 0.9500 . ?
C6 C9 1.510(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.391(12) . ?
C10 C11 1.441(13) . ?
C10 Sb 2.152(9) . ?
C11 C12 1.385(13) . ?
C11 C16 1.520(12) . ?
C12 C13 1.401(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.406(13) . ?
C13 C17 1.494(13) . ?
C14 C15 1.381(12) . ?
C14 H14 0.9500 . ?
C15 C18 1.515(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 F2 1.305(11) . ?
C19 F1 1.305(11) . ?
C19 F3 1.326(12) . ?
C19 S1 1.830(10) . ?
C20 C21 1.407(12) . ?
C20 C25 1.433(12) . ?
C20 Sb2 2.142(9) . ?
C21 C22 1.378(12) . ?
C21 C26 1.533(13) . ?
C22 C23 1.384(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(13) . ?
C23 C27 1.519(12) . ?
C24 C25 1.388(12) . ?
C24 H24 0.9500 . ?
C25 C28 1.523(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.409(12) . ?
C29 C30 1.418(12) . ?
C29 Sb2 2.146(9) . ?
C30 C31 1.396(13) . ?
C30 C37 1.526(13) . ?
C31 C32 1.394(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(13) . ?
C32 C36 1.503(13) . ?
C33 C34 1.391(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.510(13) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 F4 1.282(11) . ?
C38 F5 1.316(11) . ?
C38 F6 1.337(12) . ?
C38 S2' 1.809(19) . ?
C38 S2 1.839(10) . ?
O2 S1 1.424(7) . ?
O3 S1 1.418(7) . ?
O1 S1 1.504(6) . ?
O1 Sb 2.247(6) . ?
O4 S2 1.418(7) . ?
O4 S2' 1.67(2) . ?
O5 S2 1.476(8) . ?
O5 S2' 2.11(3) . ?
O5 Sb2 2.236(6) . ?
O6 S2' 1.01(2) . ?
O6 S2 1.443(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
C2 C1 C6 119.8(8) . . ?
C2 C1 Sb 115.4(6) . . ?
C6 C1 Sb 124.5(7) . . ?
C3 C2 C1 120.0(8) . . ?
C3 C2 C7 118.7(8) . . ?
C1 C2 C7 121.3(8) . . ?
C2 C3 C4 121.6(9) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 118.9(8) . . ?
C5 C4 C8 120.2(9) . . ?
C3 C4 C8 120.9(9) . . ?
C4 C5 C6 121.7(9) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 117.8(8) . . ?
C5 C6 C9 118.2(8) . . ?
C1 C6 C9 123.9(8) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 119.6(8) . . ?
C15 C10 Sb 115.7(6) . . ?
C11 C10 Sb 124.3(6) . . ?
C12 C11 C10 117.8(8) . . ?
C12 C11 C16 118.2(8) . . ?
C10 C11 C16 123.9(8) . . ?
C11 C12 C13 123.0(9) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C14 117.3(8) . . ?
C12 C13 C17 120.9(9) . . ?
C14 C13 C17 121.8(9) . . ?
C15 C14 C13 121.7(8) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C10 120.2(8) . . ?
C14 C15 C18 115.5(8) . . ?
C10 C15 C18 124.2(8) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F2 C19 F1 109.2(8) . . ?
F2 C19 F3 108.4(9) . . ?
F1 C19 F3 106.2(9) . . ?
F2 C19 S1 111.1(7) . . ?
F1 C19 S1 111.0(7) . . ?
F3 C19 S1 110.8(7) . . ?
C21 C20 C25 117.8(8) . . ?
C21 C20 Sb2 115.3(6) . . ?
C25 C20 Sb2 126.1(6) . . ?
C22 C21 C20 120.7(8) . . ?
C22 C21 C26 118.1(8) . . ?
C20 C21 C26 121.2(8) . . ?
C21 C22 C23 122.0(8) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C24 118.0(8) . . ?
C22 C23 C27 121.1(8) . . ?
C24 C23 C27 120.8(8) . . ?
C25 C24 C23 122.3(9) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C20 119.2(8) . . ?
C24 C25 C28 118.3(8) . . ?
C20 C25 C28 122.4(8) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 119.0(8) . . ?
C34 C29 Sb2 114.5(6) . . ?
C30 C29 Sb2 126.0(7) . . ?
C31 C30 C29 119.0(8) . . ?
C31 C30 C37 116.7(8) . . ?
C29 C30 C37 124.2(8) . . ?
C32 C31 C30 122.0(9) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C33 118.5(8) . . ?
C31 C32 C36 121.3(9) . . ?
C33 C32 C36 120.1(8) . . ?
C34 C33 C32 121.0(8) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C29 120.3(8) . . ?
C33 C34 C35 116.1(8) . . ?
C29 C34 C35 123.6(8) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C37 H37A 109.5 . . ?
C30 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C30 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
F4 C38 F5 109.5(8) . . ?
F4 C38 F6 108.0(8) . . ?
F5 C38 F6 106.4(8) . . ?
F4 C38 S2' 93.6(11) . . ?
F5 C38 S2' 128.9(11) . . ?
F6 C38 S2' 108.5(8) . . ?
F4 C38 S2 113.1(7) . . ?
F5 C38 S2 109.3(7) . . ?
F6 C38 S2 110.3(6) . . ?
S1 O1 Sb 125.3(4) . . ?
S2 O5 Sb2 124.3(4) . . ?
S2' O5 Sb2 134.8(6) . . ?
O3 S1 O2 121.0(5) . . ?
O3 S1 O1 111.8(4) . . ?
O2 S1 O1 110.9(4) . . ?
O3 S1 C19 105.6(5) . . ?
O2 S1 C19 103.7(5) . . ?
O1 S1 C19 101.6(4) . . ?
C10 Sb C1 109.4(3) . . ?
C10 Sb O1 87.6(3) . . ?
C1 Sb O1 90.2(3) . . ?
C20 Sb2 C29 110.2(3) . . ?
C20 Sb2 O5 90.0(3) . . ?
C29 Sb2 O5 88.0(3) . . ?
O4 S2 O6 118.8(5) . . ?
O4 S2 O5 113.9(5) . . ?
O6 S2 O5 111.4(4) . . ?
O4 S2 C38 104.8(5) . . ?
O6 S2 C38 102.6(5) . . ?
O5 S2 C38 103.0(4) . . ?
O6 S2' O4 132.5(16) . . ?
O6 S2' C38 129.9(15) . . ?
O4 S2' C38 96.5(11) . . ?
O6 S2' O5 94.9(17) . . ?
O4 S2' O5 79.0(13) . . ?
C38 S2' O5 83.0(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 4.5(13) . . . . ?
Sb C1 C2 C3 178.3(6) . . . . ?
C6 C1 C2 C7 -175.8(8) . . . . ?
Sb C1 C2 C7 -2.1(11) . . . . ?
C1 C2 C3 C4 -2.9(13) . . . . ?
C7 C2 C3 C4 177.4(8) . . . . ?
C2 C3 C4 C5 1.3(13) . . . . ?
C2 C3 C4 C8 -177.9(8) . . . . ?
C3 C4 C5 C6 -1.4(13) . . . . ?
C8 C4 C5 C6 177.9(8) . . . . ?
C4 C5 C6 C1 2.9(13) . . . . ?
C4 C5 C6 C9 -175.0(8) . . . . ?
C2 C1 C6 C5 -4.4(12) . . . . ?
Sb C1 C6 C5 -177.6(6) . . . . ?
C2 C1 C6 C9 173.4(8) . . . . ?
Sb C1 C6 C9 0.2(12) . . . . ?
C15 C10 C11 C12 -6.2(12) . . . . ?
Sb C10 C11 C12 -178.1(6) . . . . ?
C15 C10 C11 C16 170.8(8) . . . . ?
Sb C10 C11 C16 -1.1(12) . . . . ?
C10 C11 C12 C13 2.4(13) . . . . ?
C16 C11 C12 C13 -174.8(8) . . . . ?
C11 C12 C13 C14 0.4(13) . . . . ?
C11 C12 C13 C17 178.0(8) . . . . ?
C12 C13 C14 C15 0.5(13) . . . . ?
C17 C13 C14 C15 -177.0(8) . . . . ?
C13 C14 C15 C10 -4.4(13) . . . . ?
C13 C14 C15 C18 179.3(8) . . . . ?
C11 C10 C15 C14 7.2(13) . . . . ?
Sb C10 C15 C14 179.8(6) . . . . ?
C11 C10 C15 C18 -176.8(8) . . . . ?
Sb C10 C15 C18 -4.2(11) . . . . ?
C25 C20 C21 C22 -5.4(13) . . . . ?
Sb2 C20 C21 C22 -175.7(6) . . . . ?
C25 C20 C21 C26 177.8(8) . . . . ?
Sb2 C20 C21 C26 7.5(11) . . . . ?
C20 C21 C22 C23 3.8(13) . . . . ?
C26 C21 C22 C23 -179.3(8) . . . . ?
C21 C22 C23 C24 -0.9(13) . . . . ?
C21 C22 C23 C27 175.6(8) . . . . ?
C22 C23 C24 C25 -0.1(13) . . . . ?
C27 C23 C24 C25 -176.6(8) . . . . ?
C23 C24 C25 C20 -1.7(13) . . . . ?
C23 C24 C25 C28 176.2(8) . . . . ?
C21 C20 C25 C24 4.4(13) . . . . ?
Sb2 C20 C25 C24 173.5(6) . . . . ?
C21 C20 C25 C28 -173.5(8) . . . . ?
Sb2 C20 C25 C28 -4.4(12) . . . . ?
C34 C29 C30 C31 3.9(13) . . . . ?
Sb2 C29 C30 C31 176.1(6) . . . . ?
C34 C29 C30 C37 -173.3(8) . . . . ?
Sb2 C29 C30 C37 -1.2(13) . . . . ?
C29 C30 C31 C32 -2.3(13) . . . . ?
C37 C30 C31 C32 175.2(8) . . . . ?
C30 C31 C32 C33 -0.2(13) . . . . ?
C30 C31 C32 C36 -177.8(8) . . . . ?
C31 C32 C33 C34 1.1(13) . . . . ?
C36 C32 C33 C34 178.6(8) . . . . ?
C32 C33 C34 C29 0.6(13) . . . . ?
C32 C33 C34 C35 -178.8(8) . . . . ?
C30 C29 C34 C33 -3.1(13) . . . . ?
Sb2 C29 C34 C33 -176.2(7) . . . . ?
C30 C29 C34 C35 176.2(8) . . . . ?
Sb2 C29 C34 C35 3.2(11) . . . . ?
Sb O1 S1 O3 -14.8(6) . . . . ?
Sb O1 S1 O2 -152.9(5) . . . . ?
Sb O1 S1 C19 97.4(5) . . . . ?
F2 C19 S1 O3 55.8(8) . . . . ?
F1 C19 S1 O3 -65.9(8) . . . . ?
F3 C19 S1 O3 176.4(7) . . . . ?
F2 C19 S1 O2 -176.0(7) . . . . ?
F1 C19 S1 O2 62.3(8) . . . . ?
F3 C19 S1 O2 -55.5(8) . . . . ?
F2 C19 S1 O1 -60.9(8) . . . . ?
F1 C19 S1 O1 177.4(7) . . . . ?
F3 C19 S1 O1 59.6(8) . . . . ?
Sb2 O5 S2 O4 15.4(6) . . . . ?
Sb2 O5 S2 O6 153.0(4) . . . . ?
Sb2 O5 S2 C38 -97.6(5) . . . . ?
F4 C38 S2 O4 62.8(8) . . . . ?
F5 C38 S2 O4 -59.4(8) . . . . ?
F6 C38 S2 O4 -176.1(7) . . . . ?
F4 C38 S2 O6 -61.9(8) . . . . ?
F5 C38 S2 O6 175.8(7) . . . . ?
F6 C38 S2 O6 59.2(7) . . . . ?
F4 C38 S2 O5 -177.7(7) . . . . ?
F5 C38 S2 O5 60.0(8) . . . . ?
F6 C38 S2 O5 -56.7(7) . . . . ?
F4 C38 S2' O6 -96(3) . . . . ?
F5 C38 S2' O6 145(3) . . . . ?
F6 C38 S2' O6 15(4) . . . . ?
F4 C38 S2' O4 95.6(12) . . . . ?
F5 C38 S2' O4 -23.2(19) . . . . ?
F6 C38 S2' O4 -154.1(10) . . . . ?
F4 C38 S2' O5 173.7(8) . . . . ?
F5 C38 S2' O5 54.9(12) . . . . ?
F6 C38 S2' O5 -76.0(9) . . . . ?

_refine_diff_density_max         1.695
_refine_diff_density_min         -1.918
_refine_diff_density_rms         0.168

