# Electronic Supplementary Material (ESI) for ChemComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2060339'
loop_
_audit_author_name
_audit_author_address
'Timothy Johnstone'
;University of California, Santa Cruz
United States of America
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-03-03 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         'C27 H34 O Sb, C6 H5 O3 S'
_chemical_formula_sum            'C33 H39 O4 S Sb'
_chemical_formula_weight         653.45

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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.62251(11)
_cell_length_b                   16.92326(15)
_cell_length_c                   21.21101(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5966.81(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    129747
_cell_measurement_theta_min      1.967
_cell_measurement_theta_max      38.084

_exptl_crystal_description       shard
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.030
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.41.58a (Rigaku Oxford Diffraction, 2020)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'PhotonJet (Mo) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            129747
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.967
_diffrn_reflns_theta_max         38.084
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15556
_reflns_number_gt                13467
_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       'CrysAlisPro 1.171.41.58a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.58a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.58a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_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)+(0.0306P)²+2.0693P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15556
_refine_ls_number_parameters     383
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_ref         0.0590
_refine_ls_wR_factor_gt          0.0563
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_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
Sb1 Sb 0.17589(2) 0.44929(2) 0.14011(2) 0.01149(2) Uani 1 1 d . . . . .
O1 O 0.09538(4) 0.37493(4) 0.16378(3) 0.01670(10) Uani 1 1 d D . . . .
H1 H 0.0986(9) 0.3327(8) 0.1472(7) 0.025 Uiso 1 1 d D U . . .
C11 C 0.26418(5) 0.44172(5) 0.21151(4) 0.01331(12) Uani 1 1 d . . . . .
C12 C 0.30203(5) 0.51121(5) 0.23219(4) 0.01593(13) Uani 1 1 d . . . . .
C13 C 0.35120(5) 0.50650(5) 0.28542(4) 0.01834(14) Uani 1 1 d . . . . .
H13 H 0.376268 0.553168 0.300698 0.024(4) Uiso 1 1 calc R . . . .
C14 C 0.36459(5) 0.43538(6) 0.31678(4) 0.01708(13) Uani 1 1 d . . . . .
C15 C 0.33179(5) 0.36660(5) 0.29173(4) 0.01656(13) Uani 1 1 d . . . . .
H15 H 0.344094 0.317340 0.310918 0.023(3) Uiso 1 1 calc R . . . .
C16 C 0.28119(5) 0.36797(5) 0.23906(4) 0.01466(12) Uani 1 1 d . . . . .
C17 C 0.29412(6) 0.58897(6) 0.19837(6) 0.02543(18) Uani 1 1 d . . . . .
H17A H 0.292864 0.579764 0.152771 0.038 Uiso 1 1 calc R U . . .
H17B H 0.340119 0.622725 0.208862 0.038 Uiso 1 1 calc R U . . .
H17C H 0.244216 0.615085 0.211463 0.032(4) Uiso 1 1 calc R . . . .
C18 C 0.41337(6) 0.43303(7) 0.37638(5) 0.02447(18) Uani 1 1 d . . . . .
H18A H 0.457401 0.471372 0.373519 0.037 Uiso 1 1 calc R U . . .
H18B H 0.435625 0.379898 0.382163 0.037 Uiso 1 1 calc R U . . .
H18C H 0.378900 0.446285 0.412342 0.046(5) Uiso 1 1 calc R . . . .
C19 C 0.25033(6) 0.29070(5) 0.21358(5) 0.02257(17) Uani 1 1 d . . . . .
H19A H 0.196842 0.280032 0.231046 0.034 Uiso 1 1 calc R U . . .
H19B H 0.287180 0.248067 0.225572 0.034 Uiso 1 1 calc R U . . .
H19C H 0.246878 0.293676 0.167514 0.027(4) Uiso 1 1 calc R . . . .
C21 C 0.21656(5) 0.41615(5) 0.04912(4) 0.01398(12) Uani 1 1 d . . . . .
C22 C 0.29896(5) 0.40157(6) 0.03734(4) 0.01752(14) Uani 1 1 d . . . . .
C23 C 0.32063(5) 0.37737(6) -0.02332(4) 0.01997(15) Uani 1 1 d . . . . .
H23 H 0.375408 0.365322 -0.031732 0.026(4) Uiso 1 1 calc R . . . .
C24 C 0.26476(5) 0.37033(5) -0.07180(4) 0.01854(14) Uani 1 1 d . . . . .
C25 C 0.18366(5) 0.38422(5) -0.05837(4) 0.01720(14) Uani 1 1 d . . . . .
H25 H 0.144971 0.378609 -0.091029 0.022(3) Uiso 1 1 calc R . . . .
C26 C 0.15810(5) 0.40614(5) 0.00181(4) 0.01398(12) Uani 1 1 d . . . . .
C27 C 0.36513(5) 0.41127(8) 0.08546(5) 0.0267(2) Uani 1 1 d . . . . .
H27A H 0.368414 0.466786 0.098341 0.040 Uiso 1 1 calc R U . . .
H27B H 0.416515 0.394949 0.066934 0.040 Uiso 1 1 calc R U . . .
H27C H 0.353408 0.378359 0.122354 0.034(4) Uiso 1 1 calc R . . . .
C28 C 0.29184(7) 0.34912(7) -0.13743(4) 0.0267(2) Uani 1 1 d . . . . .
H28A H 0.296638 0.397292 -0.162786 0.040 Uiso 1 1 calc R U . . .
H28B H 0.252317 0.313678 -0.156816 0.040 Uiso 1 1 calc R U . . .
H28C H 0.344175 0.322582 -0.135370 0.041(5) Uiso 1 1 calc R . . . .
C29 C 0.06936(5) 0.41562(6) 0.01345(4) 0.01815(14) Uani 1 1 d . . . . .
H29A H 0.042130 0.427526 -0.026414 0.027 Uiso 1 1 calc R U . . .
H29B H 0.060489 0.458986 0.043267 0.027 Uiso 1 1 calc R U . . .
H29C H 0.047647 0.366521 0.031072 0.027(4) Uiso 1 1 calc R . . . .
C31 C 0.10987(5) 0.55572(5) 0.15266(4) 0.01423(12) Uani 1 1 d . . . . .
C32 C 0.06946(5) 0.56514(5) 0.21071(4) 0.01580(13) Uani 1 1 d . . . . .
C33 C 0.02816(5) 0.63583(6) 0.22150(4) 0.01990(15) Uani 1 1 d . . . . .
H33 H 0.001827 0.643310 0.260795 0.026(4) Uiso 1 1 calc R . . . .
C34 C 0.02437(6) 0.69572(6) 0.17643(5) 0.02258(16) Uani 1 1 d . . . . .
C35 C 0.06447(6) 0.68448(6) 0.11932(5) 0.02111(15) Uani 1 1 d . . . . .
H35 H 0.061428 0.724460 0.087970 0.026(4) Uiso 1 1 calc R . . . .
C36 C 0.10899(5) 0.61615(5) 0.10686(4) 0.01680(13) Uani 1 1 d . . . . .
C37 C 0.06772(6) 0.50317(6) 0.26198(4) 0.02076(16) Uani 1 1 d . . . . .
H37A H 0.034631 0.458426 0.248267 0.031 Uiso 1 1 calc R U . . .
H37B H 0.044789 0.525982 0.300458 0.031 Uiso 1 1 calc R U . . .
H37C H 0.122606 0.484900 0.270472 0.031(4) Uiso 1 1 calc R . . . .
C38 C -0.02119(9) 0.77102(7) 0.18918(7) 0.0385(3) Uani 1 1 d . . . . .
H38A H -0.065521 0.776007 0.158979 0.058 Uiso 1 1 calc R U . . .
H38B H 0.015167 0.816262 0.184718 0.058 Uiso 1 1 calc R U . . .
H38C H -0.042859 0.769771 0.232138 0.083(8) Uiso 1 1 calc R . . . .
C39 C 0.15592(7) 0.61241(6) 0.04634(5) 0.02543(18) Uani 1 1 d . . . . .
H39A H 0.213631 0.612968 0.055755 0.038 Uiso 1 1 calc R U . . .
H39B H 0.142371 0.658144 0.020054 0.038 Uiso 1 1 calc R U . . .
H39C H 0.142330 0.563693 0.023745 0.071(7) Uiso 1 1 calc R . . . .
S1 S 0.04721(2) 0.18996(2) 0.08278(2) 0.01824(4) Uani 1 1 d . . . . .
O2 O 0.11006(4) 0.23343(4) 0.11725(4) 0.02359(13) Uani 1 1 d . . . . .
O3 O -0.01654(4) 0.24115(5) 0.05982(4) 0.02752(15) Uani 1 1 d . . . . .
O4 O 0.01829(6) 0.12121(5) 0.11675(4) 0.03058(17) Uani 1 1 d . . . . .
C41 C 0.09710(5) 0.15264(5) 0.01481(4) 0.01543(12) Uani 1 1 d . . . . .
C42 C 0.06735(5) 0.08429(5) -0.01328(4) 0.01959(15) Uani 1 1 d . . . . .
H42 H 0.022583 0.057796 0.004836 0.030(4) Uiso 1 1 calc R . . . .
C43 C 0.10282(6) 0.05460(6) -0.06771(5) 0.02299(17) Uani 1 1 d . . . . .
H43 H 0.081945 0.008328 -0.087087 0.035(4) Uiso 1 1 calc R . . . .
C44 C 0.16911(6) 0.09300(7) -0.09369(5) 0.02367(17) Uani 1 1 d . . . . .
H44 H 0.193875 0.072758 -0.130685 0.029(4) Uiso 1 1 calc R . . . .
C45 C 0.19892(6) 0.16106(6) -0.06533(5) 0.02443(17) Uani 1 1 d . . . . .
H45 H 0.244168 0.187139 -0.083106 0.033(4) Uiso 1 1 calc R . . . .
C46 C 0.16309(6) 0.19134(6) -0.01114(5) 0.02075(15) Uani 1 1 d . . . . .
H46 H 0.183521 0.237996 0.007935 0.025 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 O1 1.9044(6) . ?
Sb1 C11 2.1129(8) . ?
Sb1 C21 2.1205(8) . ?
Sb1 C31 2.1259(8) . ?
O1 H1 0.798(13) . ?
C11 C12 1.4040(11) . ?
C11 C16 1.4069(11) . ?
C12 C13 1.3960(12) . ?
C12 C17 1.5045(13) . ?
C13 C14 1.3930(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.3910(13) . ?
C14 C18 1.5024(12) . ?
C15 C16 1.3985(11) . ?
C15 H15 0.9500 . ?
C16 C19 1.5051(12) . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C26 1.4070(11) . ?
C21 C22 1.4139(11) . ?
C22 C23 1.3976(12) . ?
C22 C27 1.5094(13) . ?
C23 C24 1.3907(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.3978(12) . ?
C24 C28 1.5063(12) . ?
C25 C26 1.3956(11) . ?
C25 H25 0.9500 . ?
C26 C29 1.5042(11) . ?
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 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C36 1.4105(12) . ?
C31 C32 1.4116(11) . ?
C32 C33 1.3982(12) . ?
C32 C37 1.5111(13) . ?
C33 C34 1.3946(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.3956(14) . ?
C34 C38 1.5070(14) . ?
C35 C36 1.3981(13) . ?
C35 H35 0.9500 . ?
C36 C39 1.5035(13) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
S1 O4 1.4505(8) . ?
S1 O3 1.4527(8) . ?
S1 O2 1.4720(7) . ?
S1 C41 1.7792(9) . ?
C41 C46 1.3910(12) . ?
C41 C42 1.3919(12) . ?
C42 C43 1.3903(14) . ?
C42 H42 0.9500 . ?
C43 C44 1.3929(15) . ?
C43 H43 0.9500 . ?
C44 C45 1.3907(15) . ?
C44 H44 0.9500 . ?
C45 C46 1.3923(14) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sb1 C11 105.02(3) . . ?
O1 Sb1 C21 106.81(3) . . ?
C11 Sb1 C21 114.51(3) . . ?
O1 Sb1 C31 99.44(3) . . ?
C11 Sb1 C31 108.67(3) . . ?
C21 Sb1 C31 120.17(3) . . ?
Sb1 O1 H1 115.4(11) . . ?
C12 C11 C16 121.55(7) . . ?
C12 C11 Sb1 118.98(6) . . ?
C16 C11 Sb1 119.41(6) . . ?
C13 C12 C11 117.85(8) . . ?
C13 C12 C17 119.13(8) . . ?
C11 C12 C17 122.99(8) . . ?
C14 C13 C12 121.95(8) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C15 C14 C13 118.55(8) . . ?
C15 C14 C18 120.72(9) . . ?
C13 C14 C18 120.73(9) . . ?
C14 C15 C16 121.81(8) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C11 117.86(7) . . ?
C15 C16 C19 118.52(8) . . ?
C11 C16 C19 123.58(7) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C21 C22 121.47(7) . . ?
C26 C21 Sb1 117.43(5) . . ?
C22 C21 Sb1 121.05(6) . . ?
C23 C22 C21 117.61(8) . . ?
C23 C22 C27 117.81(8) . . ?
C21 C22 C27 124.57(8) . . ?
C24 C23 C22 122.26(8) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 118.62(8) . . ?
C23 C24 C28 120.27(8) . . ?
C25 C24 C28 121.11(9) . . ?
C26 C25 C24 121.65(8) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C21 118.30(7) . . ?
C25 C26 C29 118.49(7) . . ?
C21 C26 C29 123.19(7) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C36 C31 C32 120.93(8) . . ?
C36 C31 Sb1 122.23(6) . . ?
C32 C31 Sb1 116.77(6) . . ?
C33 C32 C31 118.23(8) . . ?
C33 C32 C37 117.82(7) . . ?
C31 C32 C37 123.95(8) . . ?
C34 C33 C32 122.13(8) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C35 118.32(8) . . ?
C33 C34 C38 120.94(10) . . ?
C35 C34 C38 120.74(10) . . ?
C34 C35 C36 121.97(9) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 118.36(8) . . ?
C35 C36 C39 118.08(8) . . ?
C31 C36 C39 123.52(8) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O4 S1 O3 113.76(5) . . ?
O4 S1 O2 112.92(5) . . ?
O3 S1 O2 112.72(5) . . ?
O4 S1 C41 105.80(4) . . ?
O3 S1 C41 106.26(4) . . ?
O2 S1 C41 104.42(4) . . ?
C46 C41 C42 120.14(8) . . ?
C46 C41 S1 121.40(7) . . ?
C42 C41 S1 118.44(6) . . ?
C43 C42 C41 120.34(8) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 119.69(9) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C45 C44 C43 119.81(9) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.63(9) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 119.39(9) . . ?
C41 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?

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
C16 C11 C12 C13 -6.44(12) . . . . ?
Sb1 C11 C12 C13 170.78(6) . . . . ?
C16 C11 C12 C17 171.38(9) . . . . ?
Sb1 C11 C12 C17 -11.41(12) . . . . ?
C11 C12 C13 C14 1.50(13) . . . . ?
C17 C12 C13 C14 -176.40(9) . . . . ?
C12 C13 C14 C15 4.03(13) . . . . ?
C12 C13 C14 C18 -175.94(8) . . . . ?
C13 C14 C15 C16 -4.89(13) . . . . ?
C18 C14 C15 C16 175.08(8) . . . . ?
C14 C15 C16 C11 0.17(12) . . . . ?
C14 C15 C16 C19 178.03(8) . . . . ?
C12 C11 C16 C15 5.63(12) . . . . ?
Sb1 C11 C16 C15 -171.58(6) . . . . ?
C12 C11 C16 C19 -172.12(9) . . . . ?
Sb1 C11 C16 C19 10.68(11) . . . . ?
C26 C21 C22 C23 0.51(13) . . . . ?
Sb1 C21 C22 C23 177.86(7) . . . . ?
C26 C21 C22 C27 179.74(9) . . . . ?
Sb1 C21 C22 C27 -2.90(13) . . . . ?
C21 C22 C23 C24 2.40(14) . . . . ?
C27 C22 C23 C24 -176.89(10) . . . . ?
C22 C23 C24 C25 -3.22(15) . . . . ?
C22 C23 C24 C28 176.03(10) . . . . ?
C23 C24 C25 C26 1.13(14) . . . . ?
C28 C24 C25 C26 -178.12(9) . . . . ?
C24 C25 C26 C21 1.63(13) . . . . ?
C24 C25 C26 C29 -176.63(9) . . . . ?
C22 C21 C26 C25 -2.46(13) . . . . ?
Sb1 C21 C26 C25 -179.91(6) . . . . ?
C22 C21 C26 C29 175.71(8) . . . . ?
Sb1 C21 C26 C29 -1.73(11) . . . . ?
C36 C31 C32 C33 0.33(13) . . . . ?
Sb1 C31 C32 C33 177.47(7) . . . . ?
C36 C31 C32 C37 -179.99(8) . . . . ?
Sb1 C31 C32 C37 -2.85(11) . . . . ?
C31 C32 C33 C34 1.48(14) . . . . ?
C37 C32 C33 C34 -178.22(9) . . . . ?
C32 C33 C34 C35 -1.07(15) . . . . ?
C32 C33 C34 C38 179.48(11) . . . . ?
C33 C34 C35 C36 -1.20(15) . . . . ?
C38 C34 C35 C36 178.25(11) . . . . ?
C34 C35 C36 C31 2.93(14) . . . . ?
C34 C35 C36 C39 -174.80(10) . . . . ?
C32 C31 C36 C35 -2.47(13) . . . . ?
Sb1 C31 C36 C35 -179.44(7) . . . . ?
C32 C31 C36 C39 175.13(9) . . . . ?
Sb1 C31 C36 C39 -1.84(13) . . . . ?
O4 S1 C41 C46 -147.64(8) . . . . ?
O3 S1 C41 C46 91.12(8) . . . . ?
O2 S1 C41 C46 -28.25(9) . . . . ?
O4 S1 C41 C42 34.00(9) . . . . ?
O3 S1 C41 C42 -87.25(8) . . . . ?
O2 S1 C41 C42 153.38(7) . . . . ?
C46 C41 C42 C43 -0.58(14) . . . . ?
S1 C41 C42 C43 177.81(8) . . . . ?
C41 C42 C43 C44 0.83(15) . . . . ?
C42 C43 C44 C45 -0.51(16) . . . . ?
C43 C44 C45 C46 -0.06(16) . . . . ?
C42 C41 C46 C45 0.01(14) . . . . ?
S1 C41 C46 C45 -178.33(8) . . . . ?
C44 C45 C46 C41 0.31(16) . . . . ?

_refine_diff_density_max         1.206
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.072


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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2060340'
loop_
_audit_author_name
_audit_author_address
'Timothy Johnstone'
;University of California, Santa Cruz
United States of America
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-03-03 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         'C27 H34 O Sb, C F3 O3 S'
_chemical_formula_sum            'C28 H34 F3 O4 S Sb'
_chemical_formula_weight         645.36

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'
O O 0.0106 0.0060 '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'
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                   10.4609(2)
_cell_length_b                   22.0134(4)
_cell_length_c                   12.4071(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.2150(10)
_cell_angle_gamma                90
_cell_volume                     2845.28(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    67191
_cell_measurement_theta_min      2.163
_cell_measurement_theta_max      31.113

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   0.912
_exptl_transmission_factor_max   0.936
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.094
_shelx_estimated_absorpt_T_min   0.898
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.41.58a (Rigaku Oxford Diffraction, 2020)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'PhotonJet (Mo) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67191
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.163
_diffrn_reflns_theta_max         31.113
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7972
_reflns_number_gt                6764
_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       'CrysAlisPro 1.171.41.58a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.58a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.58a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_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+1.8526P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7972
_refine_ls_number_parameters     383
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_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
Sb1 Sb 0.56397(2) 0.66001(2) 0.66695(2) 0.01477(5) Uani 1 1 d . . . . .
O1 O 0.38270(14) 0.66912(7) 0.63652(14) 0.0263(3) Uani 1 1 d D . . . .
H1O1 H 0.343(3) 0.6505(12) 0.681(2) 0.039 Uiso 1 1 d D U . . .
C11 C 0.58952(18) 0.57969(8) 0.76098(15) 0.0157(3) Uani 1 1 d . . . . .
C12 C 0.67450(17) 0.57842(8) 0.85615(15) 0.0167(3) Uani 1 1 d . . . . .
C13 C 0.67752(18) 0.52610(9) 0.91916(15) 0.0195(4) Uani 1 1 d . . . . .
H13 H 0.733688 0.524658 0.983734 0.023 Uiso 1 1 calc R U . . .
C14 C 0.60119(18) 0.47580(9) 0.89095(16) 0.0193(4) Uani 1 1 d . . . . .
C15 C 0.52192(18) 0.47773(9) 0.79487(16) 0.0192(4) Uani 1 1 d . . . . .
H15 H 0.471090 0.443207 0.773969 0.023 Uiso 1 1 calc R U . . .
C16 C 0.51474(18) 0.52897(8) 0.72804(15) 0.0174(3) Uani 1 1 d . . . . .
C17 C 0.76233(19) 0.63042(9) 0.89096(16) 0.0222(4) Uani 1 1 d . . . . .
H17A H 0.712076 0.663488 0.918979 0.033 Uiso 1 1 calc R U . . .
H17B H 0.805050 0.645009 0.828801 0.033 Uiso 1 1 calc R U . . .
H17C H 0.827008 0.616584 0.947760 0.033 Uiso 1 1 calc R U . . .
C18 C 0.6076(2) 0.42028(9) 0.96253(18) 0.0267(4) Uani 1 1 d . . . . .
H18A H 0.538589 0.392141 0.937496 0.040 Uiso 1 1 calc R U . . .
H18B H 0.597585 0.432419 1.037288 0.040 Uiso 1 1 calc R U . . .
H18C H 0.690781 0.400203 0.959303 0.040 Uiso 1 1 calc R U . . .
C19 C 0.42836(19) 0.52628(9) 0.62390(16) 0.0220(4) Uani 1 1 d . . . . .
H19A H 0.424046 0.484391 0.597065 0.033 Uiso 1 1 calc R U . . .
H19B H 0.462866 0.552643 0.569869 0.033 Uiso 1 1 calc R U . . .
H19C H 0.342085 0.540056 0.637122 0.033 Uiso 1 1 calc R U . . .
C21 C 0.61887(19) 0.74108(8) 0.75100(15) 0.0185(4) Uani 1 1 d . . . . .
C22 C 0.7202(2) 0.77675(9) 0.71990(17) 0.0248(4) Uani 1 1 d . . . . .
C23 C 0.7429(3) 0.83205(10) 0.7726(2) 0.0355(6) Uani 1 1 d . . . . .
H23 H 0.810310 0.857156 0.751775 0.043 Uiso 1 1 calc R U . . .
C24 C 0.6715(3) 0.85178(10) 0.8535(2) 0.0411(7) Uani 1 1 d . . . . .
C25 C 0.5752(3) 0.81388(11) 0.8866(2) 0.0373(6) Uani 1 1 d . . . . .
H25 H 0.527990 0.826273 0.944733 0.045 Uiso 1 1 calc R U . . .
C26 C 0.5469(2) 0.75821(10) 0.83607(17) 0.0261(4) Uani 1 1 d . . . . .
C27 C 0.8064(2) 0.75811(11) 0.63503(19) 0.0329(5) Uani 1 1 d . . . . .
H27A H 0.830500 0.715339 0.645394 0.049 Uiso 1 1 calc R U . . .
H27B H 0.883940 0.783343 0.641373 0.049 Uiso 1 1 calc R U . . .
H27C H 0.761045 0.763500 0.563036 0.049 Uiso 1 1 calc R U . . .
C28 C 0.6977(4) 0.91262(13) 0.9076(3) 0.0735(13) Uani 1 1 d . . . . .
H28A H 0.650350 0.944396 0.865519 0.110 Uiso 1 1 calc R U . . .
H28B H 0.789908 0.921363 0.911370 0.110 Uiso 1 1 calc R U . . .
H28C H 0.669999 0.911547 0.980902 0.110 Uiso 1 1 calc R U . . .
C29 C 0.4443(2) 0.71902(12) 0.8770(2) 0.0368(5) Uani 1 1 d . . . . .
H29A H 0.431893 0.730392 0.951656 0.055 Uiso 1 1 calc R U . . .
H29B H 0.470318 0.676297 0.874699 0.055 Uiso 1 1 calc R U . . .
H29C H 0.363832 0.724769 0.831236 0.055 Uiso 1 1 calc R U . . .
C31 C 0.62150(18) 0.65958(8) 0.50782(15) 0.0154(3) Uani 1 1 d . . . . .
C32 C 0.71493(18) 0.61874(8) 0.47713(15) 0.0165(3) Uani 1 1 d . . . . .
C33 C 0.75079(19) 0.62234(9) 0.37202(16) 0.0207(4) Uani 1 1 d . . . . .
H33 H 0.812540 0.594491 0.349666 0.025 Uiso 1 1 calc R U . . .
C34 C 0.6988(2) 0.66554(9) 0.29866(17) 0.0244(4) Uani 1 1 d . . . . .
C35 C 0.6088(2) 0.70609(10) 0.33200(17) 0.0252(4) Uani 1 1 d . . . . .
H35 H 0.573962 0.736044 0.282615 0.030 Uiso 1 1 calc R U . . .
C36 C 0.56803(19) 0.70417(9) 0.43590(16) 0.0203(4) Uani 1 1 d . . . . .
C37 C 0.77989(19) 0.57283(9) 0.55439(16) 0.0212(4) Uani 1 1 d . . . . .
H37A H 0.843090 0.549757 0.517433 0.032 Uiso 1 1 calc R U . . .
H37B H 0.715464 0.544968 0.578938 0.032 Uiso 1 1 calc R U . . .
H37C H 0.823250 0.593985 0.616917 0.032 Uiso 1 1 calc R U . . .
C38 C 0.7427(3) 0.66885(12) 0.18576(19) 0.0367(6) Uani 1 1 d . . . . .
H38A H 0.700565 0.636746 0.140789 0.055 Uiso 1 1 calc R U . . .
H38B H 0.835988 0.663375 0.189577 0.055 Uiso 1 1 calc R U . . .
H38C H 0.719971 0.708565 0.153866 0.055 Uiso 1 1 calc R U . . .
C39 C 0.4728(2) 0.75135(10) 0.46641(19) 0.0295(5) Uani 1 1 d . . . . .
H39A H 0.469802 0.784841 0.414198 0.044 Uiso 1 1 calc R U . . .
H39B H 0.499218 0.766947 0.539005 0.044 Uiso 1 1 calc R U . . .
H39C H 0.387472 0.732867 0.465808 0.044 Uiso 1 1 calc R U . . .
S1SA S 0.11458(10) 0.60849(5) 0.79589(13) 0.0261(4) Uani 0.499(3) 1 d . . P A 1
O2SA O 0.0981(3) 0.61598(17) 0.9085(3) 0.0370(9) Uani 0.499(3) 1 d . . P A 1
C1SA C 0.0666(4) 0.5300(2) 0.7666(5) 0.0262(9) Uani 0.499(3) 1 d . . P A 1
F1SA F 0.0732(3) 0.51582(14) 0.6636(2) 0.0339(7) Uani 0.499(3) 1 d . . P A 1
S1SB S 0.10240(10) 0.59613(6) 0.73127(12) 0.0289(4) Uani 0.501(3) 1 d . . P A 2
O2SB O 0.0970(3) 0.5625(2) 0.6318(3) 0.0433(11) Uani 0.501(3) 1 d . . P A 2
C1SB C 0.0615(4) 0.5393(2) 0.8282(5) 0.0314(10) Uani 0.501(3) 1 d . . P A 2
F1SB F 0.0656(3) 0.56108(15) 0.9289(2) 0.0402(8) Uani 0.501(3) 1 d . . P A 2
O1SA O 0.23947(17) 0.61062(10) 0.77219(15) 0.0437(5) Uani 1 1 d . . . . .
O3SA O 0.01670(19) 0.64262(8) 0.72995(16) 0.0434(5) Uani 1 1 d . . . . .
F2SA F 0.14189(15) 0.49138(7) 0.82898(13) 0.0450(4) Uani 1 1 d . . . . .
F3SA F -0.05542(13) 0.51880(7) 0.79639(14) 0.0422(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 O1 1.9100(15) . ?
Sb1 C31 2.1157(18) . ?
Sb1 C21 2.1199(18) . ?
Sb1 C11 2.1217(18) . ?
C11 C16 1.403(3) . ?
C11 C12 1.412(3) . ?
C12 C13 1.391(3) . ?
C12 C17 1.506(3) . ?
C13 C14 1.391(3) . ?
C14 C15 1.390(3) . ?
C14 C18 1.509(3) . ?
C15 C16 1.398(3) . ?
C16 C19 1.509(3) . ?
C21 C22 1.401(3) . ?
C21 C26 1.402(3) . ?
C22 C23 1.392(3) . ?
C22 C27 1.504(3) . ?
C23 C24 1.375(4) . ?
C24 C25 1.398(4) . ?
C24 C28 1.512(3) . ?
C25 C26 1.396(3) . ?
C26 C29 1.501(3) . ?
C31 C32 1.406(3) . ?
C31 C36 1.408(3) . ?
C32 C33 1.392(3) . ?
C32 C37 1.511(3) . ?
C33 C34 1.392(3) . ?
C34 C35 1.388(3) . ?
C34 C38 1.515(3) . ?
C35 C36 1.395(3) . ?
C36 C39 1.511(3) . ?
S1SA O1SA 1.366(2) . ?
S1SA O2SA 1.433(4) . ?
S1SA O3SA 1.459(2) . ?
S1SA C1SA 1.827(5) . ?
C1SA F1SA 1.323(6) . ?
C1SA F2SA 1.353(5) . ?
C1SA F3SA 1.383(5) . ?
S1SB O3SA 1.359(2) . ?
S1SB O2SB 1.435(4) . ?
S1SB O1SA 1.511(2) . ?
S1SB C1SB 1.814(6) . ?
C1SB F3SA 1.329(5) . ?
C1SB F1SB 1.335(7) . ?
C1SB F2SA 1.348(5) . ?

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 C31 100.22(7) . . ?
O1 Sb1 C21 103.22(7) . . ?
C31 Sb1 C21 112.05(7) . . ?
O1 Sb1 C11 105.63(7) . . ?
C31 Sb1 C11 118.49(7) . . ?
C21 Sb1 C11 114.59(7) . . ?
C16 C11 C12 121.32(16) . . ?
C16 C11 Sb1 117.65(13) . . ?
C12 C11 Sb1 120.97(13) . . ?
C13 C12 C11 117.83(17) . . ?
C13 C12 C17 119.08(17) . . ?
C11 C12 C17 123.08(17) . . ?
C12 C13 C14 122.31(17) . . ?
C15 C14 C13 118.40(17) . . ?
C15 C14 C18 121.40(18) . . ?
C13 C14 C18 120.19(18) . . ?
C14 C15 C16 121.96(17) . . ?
C15 C16 C11 118.10(17) . . ?
C15 C16 C19 118.15(17) . . ?
C11 C16 C19 123.74(17) . . ?
C22 C21 C26 121.86(18) . . ?
C22 C21 Sb1 120.94(15) . . ?
C26 C21 Sb1 117.17(15) . . ?
C23 C22 C21 117.5(2) . . ?
C23 C22 C27 118.7(2) . . ?
C21 C22 C27 123.83(18) . . ?
C24 C23 C22 122.6(2) . . ?
C23 C24 C25 118.7(2) . . ?
C23 C24 C28 121.0(3) . . ?
C25 C24 C28 120.3(3) . . ?
C26 C25 C24 121.4(2) . . ?
C25 C26 C21 117.9(2) . . ?
C25 C26 C29 118.8(2) . . ?
C21 C26 C29 123.29(19) . . ?
C32 C31 C36 121.34(17) . . ?
C32 C31 Sb1 121.29(13) . . ?
C36 C31 Sb1 117.26(14) . . ?
C33 C32 C31 118.08(17) . . ?
C33 C32 C37 119.24(17) . . ?
C31 C32 C37 122.65(17) . . ?
C32 C33 C34 121.94(19) . . ?
C35 C34 C33 118.66(19) . . ?
C35 C34 C38 121.0(2) . . ?
C33 C34 C38 120.3(2) . . ?
C34 C35 C36 121.93(19) . . ?
C35 C36 C31 118.01(18) . . ?
C35 C36 C39 118.34(18) . . ?
C31 C36 C39 123.61(18) . . ?
O1SA S1SA O2SA 114.09(18) . . ?
O1SA S1SA O3SA 119.85(15) . . ?
O2SA S1SA O3SA 110.31(18) . . ?
O1SA S1SA C1SA 103.91(19) . . ?
O2SA S1SA C1SA 104.3(3) . . ?
O3SA S1SA C1SA 102.10(18) . . ?
F1SA C1SA F2SA 109.0(4) . . ?
F1SA C1SA F3SA 110.2(4) . . ?
F2SA C1SA F3SA 103.8(3) . . ?
F1SA C1SA S1SA 112.2(3) . . ?
F2SA C1SA S1SA 110.2(3) . . ?
F3SA C1SA S1SA 111.0(3) . . ?
O3SA S1SB O2SB 113.8(2) . . ?
O3SA S1SB O1SA 116.73(15) . . ?
O2SB S1SB O1SA 111.09(17) . . ?
O3SA S1SB C1SB 109.4(2) . . ?
O2SB S1SB C1SB 102.7(3) . . ?
O1SA S1SB C1SB 101.34(19) . . ?
F3SA C1SB F1SB 110.5(4) . . ?
F3SA C1SB F2SA 107.1(4) . . ?
F1SB C1SB F2SA 107.9(4) . . ?
F3SA C1SB S1SB 107.6(3) . . ?
F1SB C1SB S1SB 112.5(4) . . ?
F2SA C1SB S1SB 111.1(4) . . ?

_refine_diff_density_max         3.203
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.081


####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2060341'
loop_
_audit_author_name
_audit_author_address
'Timothy Johnstone'
;University of California, Santa Cruz
United States of America
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-03-03 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         
'C32 H12 B F24, C27 H34 O Sb, 0.5(C5 H12), 0.5(C5 H12)'
_chemical_formula_sum            'C64 H58 B F24 O Sb'
_chemical_formula_weight         1431.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.7443(4)
_cell_length_b                   13.0965(4)
_cell_length_c                   20.1296(7)
_cell_angle_alpha                76.697(3)
_cell_angle_beta                 79.142(3)
_cell_angle_gamma                78.266(3)
_cell_volume                     3165.73(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    70027
_cell_measurement_theta_min      2.385
_cell_measurement_theta_max      25.027

_exptl_crystal_description       blade
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             1444
_exptl_transmission_factor_min   0.912
_exptl_transmission_factor_max   0.957
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.548
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.41.58a (Rigaku Oxford Diffraction, 2020)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'PhotonJet (Mo) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70027
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.385
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_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             11179
_reflns_number_gt                9678
_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       'CrysAlisPro 1.171.41.58a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.58a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.58a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_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)+(0.0850P)²+3.6443P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11179
_refine_ls_number_parameters     956
_refine_ls_number_restraints     799
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1399
_refine_ls_wR_factor_gt          0.1342
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.003
_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
Sb1 Sb -0.34095(2) 1.63838(2) 1.31301(2) 0.03140(10) Uani 1 1 d . . . . .
O1 O -0.4912(2) 1.6219(3) 1.34175(16) 0.0480(7) Uani 1 1 d D . . . .
H1 H -0.490(5) 1.560(2) 1.339(3) 0.072 Uiso 1 1 d D U . . .
C11 C -0.2806(3) 1.6077(3) 1.40729(19) 0.0330(8) Uani 1 1 d . . . . .
C12 C -0.3115(3) 1.5234(3) 1.4600(2) 0.0347(8) Uani 1 1 d . . . . .
C13 C -0.2755(3) 1.5081(3) 1.5227(2) 0.0374(9) Uani 1 1 d . . . . .
H13 H -0.296477 1.451914 1.558796 0.045 Uiso 1 1 calc R U . . .
C14 C -0.2089(3) 1.5730(3) 1.5347(2) 0.0378(9) Uani 1 1 d . . . . .
C15 C -0.1778(3) 1.6529(3) 1.4809(2) 0.0379(9) Uani 1 1 d . . . . .
H15 H -0.131019 1.696047 1.488130 0.045 Uiso 1 1 calc R U . . .
C16 C -0.2118(3) 1.6731(3) 1.41705(19) 0.0325(8) Uani 1 1 d . . . . .
C17 C -0.3770(4) 1.4456(3) 1.4496(2) 0.0442(10) Uani 1 1 d . . . . .
H17A H -0.345228 1.419948 1.406968 0.066 Uiso 1 1 calc R U . . .
H17B H -0.451803 1.481272 1.446321 0.066 Uiso 1 1 calc R U . . .
H17C H -0.376308 1.385294 1.488826 0.066 Uiso 1 1 calc R U . . .
C18 C -0.1687(4) 1.5537(4) 1.6028(2) 0.0533(12) Uani 1 1 d . . . . .
H18A H -0.228617 1.540705 1.640432 0.080 Uiso 1 1 calc R U . . .
H18B H -0.140539 1.616272 1.606177 0.080 Uiso 1 1 calc R U . . .
H18C H -0.110915 1.491500 1.606239 0.080 Uiso 1 1 calc R U . . .
C19 C -0.1715(4) 1.7610(3) 1.3613(2) 0.0428(9) Uani 1 1 d . . . . .
H19A H -0.141515 1.733623 1.319068 0.064 Uiso 1 1 calc R U . . .
H19B H -0.114939 1.787033 1.376582 0.064 Uiso 1 1 calc R U . . .
H19C H -0.231727 1.819560 1.352114 0.064 Uiso 1 1 calc R U . . .
C21 C -0.2798(3) 1.5285(3) 1.24721(17) 0.0278(7) Uani 1 1 d . . . . .
C22 C -0.1830(3) 1.4564(3) 1.25581(19) 0.0301(8) Uani 1 1 d . . . . .
C23 C -0.1444(3) 1.3914(3) 1.2081(2) 0.0338(8) Uani 1 1 d . . . . .
H23 H -0.078684 1.342641 1.212902 0.041 Uiso 1 1 calc R U . . .
C24 C -0.1980(3) 1.3949(3) 1.15362(19) 0.0337(8) Uani 1 1 d . . . . .
C25 C -0.2938(3) 1.4675(3) 1.14637(19) 0.0326(8) Uani 1 1 d . . . . .
H25 H -0.331157 1.470449 1.109182 0.039 Uiso 1 1 calc R U . . .
C26 C -0.3360(3) 1.5358(3) 1.19236(18) 0.0288(7) Uani 1 1 d . . . . .
C27 C -0.1187(3) 1.4488(3) 1.3126(2) 0.0400(9) Uani 1 1 d . . . . .
H27A H -0.103254 1.519372 1.312025 0.060 Uiso 1 1 calc R U . . .
H27B H -0.050347 1.399655 1.305532 0.060 Uiso 1 1 calc R U . . .
H27C H -0.160397 1.422530 1.357189 0.060 Uiso 1 1 calc R U . . .
C28 C -0.1534(4) 1.3243(3) 1.1019(2) 0.0468(10) Uani 1 1 d . . . . .
H28A H -0.212611 1.296231 1.091273 0.070 Uiso 1 1 calc R U . . .
H28B H -0.100043 1.265163 1.121174 0.070 Uiso 1 1 calc R U . . .
H28C H -0.118526 1.365690 1.059521 0.070 Uiso 1 1 calc R U . . .
C29 C -0.4395(3) 1.6139(3) 1.1793(2) 0.0382(9) Uani 1 1 d . . . . .
H29A H -0.440924 1.677406 1.197662 0.057 Uiso 1 1 calc R U . . .
H29B H -0.502389 1.580317 1.202370 0.057 Uiso 1 1 calc R U . . .
H29C H -0.441891 1.634345 1.129583 0.057 Uiso 1 1 calc R U . . .
C31 C -0.3631(8) 1.7963(8) 1.2639(6) 0.0280(16) Uani 0.685(18) 1 d . U P A 1
C32 C -0.4443(9) 1.8699(7) 1.2925(7) 0.034(2) Uani 0.685(18) 1 d . U P A 1
C33 C -0.4597(8) 1.9728(7) 1.2574(7) 0.047(2) Uani 0.685(18) 1 d . U P A 1
H33 H -0.515021 2.023208 1.276165 0.056 Uiso 0.685(18) 1 calc R U P A 1
C34 C -0.3960(9) 2.0060(7) 1.1942(8) 0.046(3) Uani 0.685(18) 1 d . U P A 1
C35 C -0.3154(9) 1.9347(8) 1.1682(6) 0.045(2) Uani 0.685(18) 1 d . U P A 1
H35 H -0.271511 1.957806 1.125820 0.054 Uiso 0.685(18) 1 calc R U P A 1
C36 C -0.2947(10) 1.8280(8) 1.2016(7) 0.034(2) Uani 0.685(18) 1 d . U P A 1
C37 C -0.5136(7) 1.8389(8) 1.3610(6) 0.040(2) Uani 0.685(18) 1 d . U P A 1
H37A H -0.468348 1.791161 1.393537 0.060 Uiso 0.685(18) 1 calc R U P A 1
H37B H -0.569901 1.802428 1.354633 0.060 Uiso 0.685(18) 1 calc R U P A 1
H37C H -0.547709 1.902900 1.379247 0.060 Uiso 0.685(18) 1 calc R U P A 1
C38 C -0.4164(9) 2.1204(7) 1.1567(9) 0.078(4) Uani 0.685(18) 1 d . U P A 1
H38A H -0.493860 2.149045 1.165284 0.117 Uiso 0.685(18) 1 calc R U P A 1
H38B H -0.393475 2.124080 1.106998 0.117 Uiso 0.685(18) 1 calc R U P A 1
H38C H -0.375061 2.162383 1.173285 0.117 Uiso 0.685(18) 1 calc R U P A 1
C39 C -0.1989(13) 1.7548(10) 1.1716(8) 0.041(3) Uani 0.685(18) 1 d . U P A 1
H39A H -0.154104 1.796894 1.134742 0.062 Uiso 0.685(18) 1 calc R U P A 1
H39B H -0.224957 1.703617 1.152634 0.062 Uiso 0.685(18) 1 calc R U P A 1
H39C H -0.155636 1.716438 1.207866 0.062 Uiso 0.685(18) 1 calc R U P A 1
C31B C -0.3326(18) 1.801(2) 1.2491(15) 0.0280(16) Uani 0.315(18) 1 d . U P A 2
C32B C -0.4117(19) 1.8827(16) 1.2703(13) 0.035(4) Uani 0.315(18) 1 d . U P A 2
C33B C -0.423(2) 1.9880(16) 1.2291(14) 0.039(4) Uani 0.315(18) 1 d . U P A 2
H33B H -0.476904 2.044258 1.242637 0.046 Uiso 0.315(18) 1 calc R U P A 2
C34B C -0.351(2) 2.0027(16) 1.1685(12) 0.045(4) Uani 0.315(18) 1 d . U P A 2
C35B C -0.271(2) 1.9173(15) 1.1503(10) 0.039(4) Uani 0.315(18) 1 d . U P A 2
H35B H -0.223462 1.930632 1.107961 0.047 Uiso 0.315(18) 1 calc R U P A 2
C36B C -0.2573(19) 1.816(2) 1.1905(12) 0.027(3) Uani 0.315(18) 1 d . U P A 2
C37B C -0.4905(19) 1.8702(16) 1.3336(14) 0.038(4) Uani 0.315(18) 1 d . U P A 2
H37D H -0.515005 1.938982 1.347670 0.057 Uiso 0.315(18) 1 calc R U P A 2
H37E H -0.456465 1.818826 1.370306 0.057 Uiso 0.315(18) 1 calc R U P A 2
H37F H -0.552729 1.844294 1.325049 0.057 Uiso 0.315(18) 1 calc R U P A 2
C38B C -0.358(3) 2.1160(16) 1.1242(13) 0.078(7) Uani 0.315(18) 1 d . U P A 2
H38D H -0.319751 2.112629 1.077399 0.116 Uiso 0.315(18) 1 calc R U P A 2
H38E H -0.323331 2.159236 1.144786 0.116 Uiso 0.315(18) 1 calc R U P A 2
H38F H -0.433677 2.148251 1.122109 0.116 Uiso 0.315(18) 1 calc R U P A 2
C39B C -0.167(3) 1.731(2) 1.169(2) 0.041(5) Uani 0.315(18) 1 d . U P A 2
H39D H -0.142343 1.682570 1.209644 0.062 Uiso 0.315(18) 1 calc R U P A 2
H39E H -0.106763 1.764069 1.140415 0.062 Uiso 0.315(18) 1 calc R U P A 2
H39F H -0.193917 1.691034 1.141582 0.062 Uiso 0.315(18) 1 calc R U P A 2
B1 B 0.1885(3) 1.1531(3) 1.26759(19) 0.0225(7) Uani 1 1 d . . . . .
C101 C 0.2364(3) 1.0403(3) 1.24206(16) 0.0231(7) Uani 1 1 d . . . . .
C102 C 0.2095(3) 0.9434(3) 1.28124(17) 0.0250(7) Uani 1 1 d . . . . .
H102 H 0.160959 0.943411 1.323307 0.030 Uiso 1 1 calc R U . . .
C103 C 0.2519(3) 0.8471(3) 1.26036(18) 0.0282(7) Uani 1 1 d . . . . .
C104 C 0.3200(3) 0.8434(3) 1.19886(18) 0.0302(8) Uani 1 1 d . . . . .
H104 H 0.346082 0.777940 1.183858 0.036 Uiso 1 1 calc R U . . .
C105 C 0.3495(3) 0.9378(3) 1.15926(18) 0.0301(8) Uani 1 1 d . . . . .
C106 C 0.3097(3) 1.0335(3) 1.18179(17) 0.0266(7) Uani 1 1 d . . . . .
H106 H 0.333620 1.096550 1.154909 0.032 Uiso 1 1 calc R U . . .
C107 C 0.2191(3) 0.7467(3) 1.3049(2) 0.0367(8) Uani 1 1 d . U . . .
F11 F 0.1178(2) 0.7390(2) 1.30118(19) 0.0738(9) Uani 1 1 d . U . . .
F12 F 0.2803(2) 0.65875(16) 1.28756(12) 0.0448(6) Uani 1 1 d . U . . .
F13 F 0.2254(3) 0.73874(19) 1.37103(13) 0.0704(9) Uani 1 1 d . U . . .
C108 C 0.4175(3) 0.9371(3) 1.0905(2) 0.0395(9) Uani 1 1 d . U . . .
F14 F 0.5038(3) 0.8621(2) 1.09220(15) 0.0773(10) Uani 1 1 d . U . . .
F15 F 0.4594(3) 1.0255(2) 1.06555(15) 0.0778(10) Uani 1 1 d . U . . .
F16 F 0.3640(3) 0.9282(5) 1.04423(15) 0.1162(17) Uani 1 1 d . U . . .
C201 C 0.0670(3) 1.1497(2) 1.31213(17) 0.0228(7) Uani 1 1 d . . . . .
C202 C -0.0107(3) 1.1159(2) 1.28446(17) 0.0244(7) Uani 1 1 d . . . . .
H202 H 0.009544 1.094411 1.241218 0.029 Uiso 1 1 calc R U . . .
C203 C -0.1160(3) 1.1132(3) 1.31837(18) 0.0266(7) Uani 1 1 d . . . . .
C204 C -0.1487(3) 1.1426(3) 1.38124(19) 0.0293(7) Uani 1 1 d . . . . .
H204 H -0.220778 1.140806 1.404269 0.035 Uiso 1 1 calc R U . . .
C205 C -0.0739(3) 1.1751(3) 1.41024(18) 0.0290(7) Uani 1 1 d . . . . .
C206 C 0.0314(3) 1.1797(2) 1.37531(18) 0.0251(7) Uani 1 1 d . . . . .
H206 H 0.080402 1.204376 1.395703 0.030 Uiso 1 1 calc R U . . .
C207 C -0.1934(3) 1.0774(3) 1.28461(19) 0.0323(8) Uani 1 1 d . U . . .
F21 F -0.28485(19) 1.0593(2) 1.32640(13) 0.0547(7) Uani 1 1 d . U . . .
F22 F -0.2219(3) 1.1476(2) 1.22961(14) 0.0682(9) Uani 1 1 d . U . . .
F23 F -0.1521(2) 0.9869(2) 1.26308(17) 0.0616(7) Uani 1 1 d . U . . .
C208 C -0.1042(3) 1.2020(3) 1.4800(2) 0.0376(8) Uani 1 1 d . U . . .
F24 F -0.2087(3) 1.2130(4) 1.5017(2) 0.1169(17) Uani 1 1 d . U . . .
F25 F -0.0789(3) 1.2937(3) 1.48260(15) 0.0796(10) Uani 1 1 d . U . . .
F26 F -0.0562(4) 1.1336(3) 1.52662(15) 0.1147(17) Uani 1 1 d . U . . .
C301 C 0.1716(3) 1.2553(3) 1.20283(17) 0.0243(7) Uani 1 1 d . . . . .
C302 C 0.1614(3) 1.3598(3) 1.21256(18) 0.0289(7) Uani 1 1 d . . . . .
H302 H 0.167932 1.370894 1.256528 0.035 Uiso 1 1 calc R U . . .
C303 C 0.1420(3) 1.4481(3) 1.1595(2) 0.0350(8) Uani 1 1 d . . . . .
C304 C 0.1339(3) 1.4362(3) 1.0945(2) 0.0362(9) Uani 1 1 d . . . . .
H304 H 0.122316 1.496296 1.058296 0.043 Uiso 1 1 calc R U . . .
C305 C 0.1430(3) 1.3335(3) 1.08369(19) 0.0332(8) Uani 1 1 d . . . . .
C306 C 0.1597(3) 1.2459(3) 1.13695(17) 0.0263(7) Uani 1 1 d . . . . .
H306 H 0.163224 1.176922 1.128249 0.032 Uiso 1 1 calc R U . . .
C307 C 0.1335(4) 1.5577(3) 1.1730(2) 0.0503(11) Uani 1 1 d . U . . .
F31 F 0.0928(5) 1.6325(2) 1.1263(2) 0.144(2) Uani 1 1 d . U . . .
F32 F 0.0801(3) 1.5701(2) 1.2338(2) 0.0925(12) Uani 1 1 d . U . . .
F33 F 0.2297(3) 1.5794(3) 1.1754(3) 0.1060(14) Uani 1 1 d . U . . .
C308 C 0.1429(4) 1.3177(3) 1.0131(2) 0.0412(9) Uani 1 1 d . U . . .
F34 F 0.2432(2) 1.3040(3) 0.97790(13) 0.0701(8) Uani 1 1 d . U . . .
F35 F 0.0880(2) 1.3998(2) 0.97417(13) 0.0607(7) Uani 1 1 d . U . . .
F36 F 0.1009(3) 1.2330(2) 1.01250(13) 0.0629(8) Uani 1 1 d . U . . .
C401 C 0.2749(3) 1.1671(2) 1.31497(17) 0.0233(7) Uani 1 1 d . . . . .
C402 C 0.3524(3) 1.2338(3) 1.29236(18) 0.0274(7) Uani 1 1 d . . . . .
H402 H 0.356406 1.275040 1.246743 0.033 Uiso 1 1 calc R U . . .
C403 C 0.4242(3) 1.2420(3) 1.33439(19) 0.0314(8) Uani 1 1 d . . . . .
C404 C 0.4212(3) 1.1857(3) 1.40128(19) 0.0322(8) Uani 1 1 d . . . . .
H404 H 0.469003 1.193160 1.430180 0.039 Uiso 1 1 calc R U . . .
C405 C 0.3456(3) 1.1175(3) 1.42501(18) 0.0275(7) Uani 1 1 d . . . . .
C406 C 0.2761(3) 1.1074(3) 1.38196(17) 0.0251(7) Uani 1 1 d . . . . .
H406 H 0.227592 1.057860 1.398900 0.030 Uiso 1 1 calc R U . . .
C407 C 0.5016(3) 1.3199(3) 1.3071(2) 0.0424(9) Uani 1 1 d . U . . .
F41 F 0.4563(2) 1.4176(2) 1.31743(18) 0.0704(9) Uani 1 1 d . U . . .
F42 F 0.5361(3) 1.3292(3) 1.24073(14) 0.0833(11) Uani 1 1 d . U . . .
F43 F 0.5898(2) 1.2944(2) 1.33823(15) 0.0575(7) Uani 1 1 d . U . . .
C408 C 0.3342(3) 1.0554(3) 1.49714(18) 0.0326(8) Uani 1 1 d . U . . .
F44 F 0.23195(17) 1.07066(18) 1.52905(11) 0.0391(5) Uani 1 1 d . U . . .
F45 F 0.36286(19) 0.95014(18) 1.50070(11) 0.0433(5) Uani 1 1 d . U . . .
F46 F 0.3950(2) 1.0815(2) 1.53656(12) 0.0532(7) Uani 1 1 d . U . . .
C1S1 C 0.929(2) 0.058(2) 0.8939(11) 0.150(7) Uani 0.5 1 d D U P B -1
H1S1 H 0.873076 0.110051 0.871233 0.225 Uiso 0.5 1 calc R U P B -1
H1S2 H 1.000390 0.066380 0.867323 0.225 Uiso 0.5 1 calc R U P B -1
H1S3 H 0.915662 -0.014140 0.896304 0.225 Uiso 0.5 1 calc R U P B -1
C1S2 C 0.9248(14) 0.0748(18) 0.9636(11) 0.154(6) Uani 0.5 1 d D U P B -1
H1S4 H 0.852093 0.067418 0.990143 0.185 Uiso 0.5 1 calc R U P B -1
H1S5 H 0.936912 0.148024 0.961131 0.185 Uiso 0.5 1 calc R U P B -1
C1S3 C 1.0228(14) -0.0164(19) 1.0060(9) 0.105(4) Uani 0.5 1 d D U P B -1
H1S6 H 1.018097 -0.090112 1.004025 0.126 Uiso 0.5 1 calc R U P B -1
H1S7 H 1.096525 -0.002115 0.985200 0.126 Uiso 0.5 1 calc R U P B -1
C1S4 C 0.9928(12) 0.0027(12) 1.0905(8) 0.098(3) Uani 0.5 1 d D U P B -1
H1S8 H 1.007542 0.073633 1.091616 0.117 Uiso 0.5 1 calc R U P B -1
H1S9 H 0.914647 0.001951 1.106828 0.117 Uiso 0.5 1 calc R U P B -1
C1S5 C 1.0537(15) -0.0760(16) 1.1359(8) 0.090(4) Uani 0.5 1 d D U P B -1
H1SX H 1.033830 -0.061627 1.182686 0.135 Uiso 0.5 1 calc R U P B -1
H1SY H 1.038291 -0.146281 1.135754 0.135 Uiso 0.5 1 calc R U P B -1
H1SZ H 1.131208 -0.074582 1.120538 0.135 Uiso 0.5 1 calc R U P B -1
C2S1 C 0.5309(16) 0.6634(17) 0.9687(12) 0.164(7) Uani 0.5 1 d D U P C -1
H2S1 H 0.537487 0.737444 0.947238 0.246 Uiso 0.5 1 calc R U P C -1
H2S2 H 0.581306 0.636165 1.002464 0.246 Uiso 0.5 1 calc R U P C -1
H2S3 H 0.548243 0.620102 0.933152 0.246 Uiso 0.5 1 calc R U P C -1
C2S2 C 0.3945(13) 0.6571(10) 1.0116(7) 0.108(4) Uani 0.5 1 d D U P C -1
H2S4 H 0.373482 0.695548 1.050375 0.130 Uiso 0.5 1 calc R U P C -1
H2S5 H 0.339816 0.679193 0.979800 0.130 Uiso 0.5 1 calc R U P C -1
C2S3 C 0.4186(15) 0.5538(11) 1.0316(9) 0.127(5) Uani 0.5 1 d D U P C -1
H2S6 H 0.428301 0.546796 1.080171 0.152 Uiso 0.5 1 calc R U P C -1
H2S7 H 0.348050 0.531101 1.034524 0.152 Uiso 0.5 1 calc R U P C -1
C2S4 C 0.480(2) 0.4812(15) 1.0156(9) 0.124(5) Uani 0.5 1 d D U P C -1
H2S8 H 0.555825 0.490986 1.012163 0.149 Uiso 0.5 1 calc R U P C -1
H2S9 H 0.468251 0.467546 0.971403 0.149 Uiso 0.5 1 calc R U P C -1
C2S5 C 0.4435(11) 0.3743(11) 1.0891(7) 0.093(4) Uani 0.5 1 d D U P C -1
H2SX H 0.489766 0.306709 1.082523 0.139 Uiso 0.5 1 calc R U P C -1
H2SY H 0.454138 0.391322 1.132045 0.139 Uiso 0.5 1 calc R U P C -1
H2SZ H 0.367443 0.368118 1.091694 0.139 Uiso 0.5 1 calc R U P C -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 O1 1.934(3) . ?
Sb1 C31 2.064(10) . ?
Sb1 C11 2.104(4) . ?
Sb1 C21 2.113(3) . ?
Sb1 C31B 2.23(3) . ?
C11 C12 1.407(5) . ?
C11 C16 1.410(5) . ?
C12 C13 1.381(5) . ?
C12 C17 1.513(5) . ?
C13 C14 1.401(5) . ?
C14 C15 1.382(6) . ?
C14 C18 1.503(6) . ?
C15 C16 1.385(5) . ?
C16 C19 1.509(5) . ?
C21 C26 1.401(5) . ?
C21 C22 1.405(5) . ?
C22 C23 1.385(5) . ?
C22 C27 1.502(5) . ?
C23 C24 1.385(6) . ?
C24 C25 1.395(5) . ?
C24 C28 1.506(5) . ?
C25 C26 1.394(5) . ?
C26 C29 1.521(5) . ?
C31 C32 1.399(11) . ?
C31 C36 1.414(11) . ?
C32 C33 1.364(11) . ?
C32 C37 1.508(11) . ?
C33 C34 1.401(14) . ?
C34 C35 1.355(14) . ?
C34 C38 1.509(12) . ?
C35 C36 1.400(12) . ?
C36 C39 1.512(11) . ?
C31B C36B 1.38(2) . ?
C31B C32B 1.40(3) . ?
C32B C33B 1.43(3) . ?
C32B C37B 1.46(2) . ?
C33B C34B 1.38(3) . ?
C34B C35B 1.42(3) . ?
C34B C38B 1.54(3) . ?
C35B C36B 1.38(3) . ?
C36B C39B 1.51(2) . ?
B1 C101 1.638(5) . ?
B1 C201 1.641(5) . ?
B1 C401 1.647(4) . ?
B1 C301 1.650(5) . ?
C101 C106 1.394(5) . ?
C101 C102 1.401(5) . ?
C102 C103 1.393(5) . ?
C103 C104 1.376(5) . ?
C103 C107 1.500(5) . ?
C104 C105 1.388(5) . ?
C105 C106 1.397(5) . ?
C105 C108 1.489(5) . ?
C107 F13 1.328(5) . ?
C107 F11 1.332(5) . ?
C107 F12 1.332(4) . ?
C108 F16 1.293(5) . ?
C108 F14 1.318(5) . ?
C108 F15 1.326(5) . ?
C201 C206 1.385(5) . ?
C201 C202 1.408(4) . ?
C202 C203 1.390(5) . ?
C203 C204 1.373(5) . ?
C203 C207 1.496(5) . ?
C204 C205 1.385(5) . ?
C205 C206 1.399(5) . ?
C205 C208 1.487(5) . ?
C207 F22 1.323(4) . ?
C207 F23 1.330(5) . ?
C207 F21 1.332(4) . ?
C208 F26 1.291(5) . ?
C208 F24 1.310(5) . ?
C208 F25 1.320(5) . ?
C301 C306 1.398(5) . ?
C301 C302 1.404(5) . ?
C302 C303 1.397(5) . ?
C303 C304 1.378(6) . ?
C303 C307 1.500(5) . ?
C304 C305 1.390(5) . ?
C305 C306 1.390(5) . ?
C305 C308 1.484(5) . ?
C307 F31 1.291(5) . ?
C307 F32 1.311(6) . ?
C307 F33 1.325(6) . ?
C308 F36 1.330(5) . ?
C308 F35 1.332(5) . ?
C308 F34 1.338(5) . ?
C401 C402 1.395(4) . ?
C401 C406 1.396(5) . ?
C402 C403 1.391(5) . ?
C403 C404 1.376(5) . ?
C403 C407 1.505(5) . ?
C404 C405 1.392(5) . ?
C405 C406 1.393(5) . ?
C405 C408 1.488(5) . ?
C407 F42 1.311(5) . ?
C407 F43 1.335(5) . ?
C407 F41 1.338(5) . ?
C408 F44 1.337(4) . ?
C408 F45 1.341(4) . ?
C408 F46 1.346(4) . ?
C1S1 C1S2 1.46(2) . ?
C1S2 C1S3 1.74(2) . ?
C1S3 C1S4 1.73(2) . ?
C1S4 C1S5 1.42(2) . ?
C2S1 C2S2 1.80(2) . ?
C2S2 C2S3 1.309(17) . ?
C2S3 C2S4 1.17(2) . ?
C2S4 C2S5 1.848(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 C31 99.0(3) . . ?
O1 Sb1 C11 102.98(14) . . ?
C31 Sb1 C11 114.9(3) . . ?
O1 Sb1 C21 103.95(13) . . ?
C31 Sb1 C21 115.1(3) . . ?
C11 Sb1 C21 117.37(14) . . ?
O1 Sb1 C31B 109.2(6) . . ?
C11 Sb1 C31B 115.1(7) . . ?
C21 Sb1 C31B 107.4(7) . . ?
C12 C11 C16 121.2(3) . . ?
C12 C11 Sb1 119.2(3) . . ?
C16 C11 Sb1 119.5(3) . . ?
C13 C12 C11 118.3(3) . . ?
C13 C12 C17 118.8(3) . . ?
C11 C12 C17 122.8(3) . . ?
C12 C13 C14 122.0(4) . . ?
C15 C14 C13 117.9(3) . . ?
C15 C14 C18 120.9(4) . . ?
C13 C14 C18 121.2(4) . . ?
C14 C15 C16 123.0(4) . . ?
C15 C16 C11 117.6(3) . . ?
C15 C16 C19 118.8(3) . . ?
C11 C16 C19 123.6(3) . . ?
C26 C21 C22 121.9(3) . . ?
C26 C21 Sb1 117.0(2) . . ?
C22 C21 Sb1 121.0(3) . . ?
C23 C22 C21 117.7(3) . . ?
C23 C22 C27 118.9(3) . . ?
C21 C22 C27 123.4(3) . . ?
C24 C23 C22 122.4(3) . . ?
C23 C24 C25 118.6(3) . . ?
C23 C24 C28 121.3(4) . . ?
C25 C24 C28 120.1(4) . . ?
C26 C25 C24 121.6(3) . . ?
C25 C26 C21 117.8(3) . . ?
C25 C26 C29 117.8(3) . . ?
C21 C26 C29 124.3(3) . . ?
C32 C31 C36 121.2(8) . . ?
C32 C31 Sb1 120.0(6) . . ?
C36 C31 Sb1 118.8(6) . . ?
C33 C32 C31 118.5(9) . . ?
C33 C32 C37 119.6(8) . . ?
C31 C32 C37 121.9(7) . . ?
C32 C33 C34 121.8(9) . . ?
C35 C34 C33 119.1(9) . . ?
C35 C34 C38 120.8(11) . . ?
C33 C34 C38 120.1(9) . . ?
C34 C35 C36 122.2(9) . . ?
C35 C36 C31 117.1(8) . . ?
C35 C36 C39 119.0(9) . . ?
C31 C36 C39 123.8(8) . . ?
C36B C31B C32B 123(2) . . ?
C36B C31B Sb1 120.9(16) . . ?
C32B C31B Sb1 115.7(15) . . ?
C31B C32B C33B 121(2) . . ?
C31B C32B C37B 124.8(18) . . ?
C33B C32B C37B 114.1(18) . . ?
C34B C33B C32B 115.9(18) . . ?
C33B C34B C35B 120.7(17) . . ?
C33B C34B C38B 118(2) . . ?
C35B C34B C38B 122(2) . . ?
C36B C35B C34B 123.9(18) . . ?
C31B C36B C35B 115(2) . . ?
C31B C36B C39B 124(2) . . ?
C35B C36B C39B 121(2) . . ?
C101 B1 C201 110.1(2) . . ?
C101 B1 C401 105.9(3) . . ?
C201 B1 C401 111.5(3) . . ?
C101 B1 C301 112.9(3) . . ?
C201 B1 C301 104.6(3) . . ?
C401 B1 C301 111.9(3) . . ?
C106 C101 C102 115.6(3) . . ?
C106 C101 B1 122.5(3) . . ?
C102 C101 B1 121.9(3) . . ?
C103 C102 C101 122.0(3) . . ?
C104 C103 C102 121.1(3) . . ?
C104 C103 C107 119.9(3) . . ?
C102 C103 C107 118.9(3) . . ?
C103 C104 C105 118.3(3) . . ?
C104 C105 C106 120.1(3) . . ?
C104 C105 C108 119.5(3) . . ?
C106 C105 C108 120.3(3) . . ?
C101 C106 C105 122.7(3) . . ?
F13 C107 F11 107.2(4) . . ?
F13 C107 F12 105.5(3) . . ?
F11 C107 F12 105.6(3) . . ?
F13 C107 C103 112.7(3) . . ?
F11 C107 C103 112.0(3) . . ?
F12 C107 C103 113.3(3) . . ?
F16 C108 F14 108.6(4) . . ?
F16 C108 F15 105.9(4) . . ?
F14 C108 F15 103.0(4) . . ?
F16 C108 C105 112.7(3) . . ?
F14 C108 C105 113.2(3) . . ?
F15 C108 C105 112.7(3) . . ?
C206 C201 C202 115.5(3) . . ?
C206 C201 B1 125.7(3) . . ?
C202 C201 B1 118.8(3) . . ?
C203 C202 C201 122.1(3) . . ?
C204 C203 C202 121.0(3) . . ?
C204 C203 C207 120.6(3) . . ?
C202 C203 C207 118.4(3) . . ?
C203 C204 C205 118.3(3) . . ?
C204 C205 C206 120.5(3) . . ?
C204 C205 C208 120.0(3) . . ?
C206 C205 C208 119.5(3) . . ?
C201 C206 C205 122.5(3) . . ?
F22 C207 F23 106.0(3) . . ?
F22 C207 F21 106.5(3) . . ?
F23 C207 F21 105.4(3) . . ?
F22 C207 C203 112.5(3) . . ?
F23 C207 C203 112.6(3) . . ?
F21 C207 C203 113.2(3) . . ?
F26 C208 F24 107.8(4) . . ?
F26 C208 F25 104.5(4) . . ?
F24 C208 F25 103.8(4) . . ?
F26 C208 C205 113.4(3) . . ?
F24 C208 C205 113.3(3) . . ?
F25 C208 C205 113.2(3) . . ?
C306 C301 C302 115.5(3) . . ?
C306 C301 B1 123.7(3) . . ?
C302 C301 B1 120.7(3) . . ?
C303 C302 C301 122.0(3) . . ?
C304 C303 C302 121.2(3) . . ?
C304 C303 C307 119.4(3) . . ?
C302 C303 C307 119.3(3) . . ?
C303 C304 C305 117.9(3) . . ?
C304 C305 C306 120.8(3) . . ?
C304 C305 C308 119.1(3) . . ?
C306 C305 C308 119.9(3) . . ?
C305 C306 C301 122.6(3) . . ?
F31 C307 F32 109.0(5) . . ?
F31 C307 F33 105.6(4) . . ?
F32 C307 F33 102.3(4) . . ?
F31 C307 C303 113.7(4) . . ?
F32 C307 C303 113.7(4) . . ?
F33 C307 C303 111.7(4) . . ?
F36 C308 F35 106.1(3) . . ?
F36 C308 F34 106.3(4) . . ?
F35 C308 F34 105.2(3) . . ?
F36 C308 C305 113.2(3) . . ?
F35 C308 C305 113.7(3) . . ?
F34 C308 C305 111.8(3) . . ?
C402 C401 C406 115.3(3) . . ?
C402 C401 B1 124.5(3) . . ?
C406 C401 B1 120.1(3) . . ?
C403 C402 C401 122.2(3) . . ?
C404 C403 C402 121.6(3) . . ?
C404 C403 C407 119.5(3) . . ?
C402 C403 C407 118.7(3) . . ?
C403 C404 C405 117.5(3) . . ?
C404 C405 C406 120.5(3) . . ?
C404 C405 C408 121.5(3) . . ?
C406 C405 C408 118.0(3) . . ?
C405 C406 C401 122.8(3) . . ?
F42 C407 F43 106.5(4) . . ?
F42 C407 F41 106.6(4) . . ?
F43 C407 F41 105.2(3) . . ?
F42 C407 C403 113.4(3) . . ?
F43 C407 C403 112.8(3) . . ?
F41 C407 C403 111.7(3) . . ?
F44 C408 F45 106.2(3) . . ?
F44 C408 F46 106.3(3) . . ?
F45 C408 F46 106.2(3) . . ?
F44 C408 C405 111.9(3) . . ?
F45 C408 C405 112.9(3) . . ?
F46 C408 C405 112.9(3) . . ?
C1S1 C1S2 C1S3 111.1(19) . . ?
C1S4 C1S3 C1S2 104.4(15) . . ?
C1S5 C1S4 C1S3 112.7(13) . . ?
C2S3 C2S2 C2S1 91.0(13) . . ?
C2S4 C2S3 C2S2 140.3(18) . . ?
C2S3 C2S4 C2S5 100.4(17) . . ?

_refine_diff_density_max         1.244
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.090



