# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 1824919'
_audit_update_record             
;
2018-02-20 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_audit_creation_date             2017-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C28 H22 Sb, 0.5(C F3 O3 S), 0.5(O3 S), 0.5(C F3)'
_chemical_formula_sum            'C29 H22 F3 O3 S Sb'
_chemical_formula_weight         629.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.848(7)
_cell_length_b                   14.208(7)
_cell_length_c                   24.673(17)
_cell_angle_alpha                90
_cell_angle_beta                 102.698(9)
_cell_angle_gamma                90
_cell_volume                     5078(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    110
_cell_measurement_theta_max      21.26
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1069 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.8003.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            78867
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.447
_diffrn_reflns_theta_min         2.296
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3735
_reflns_number_total             5413
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         5413
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+20.4903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0904
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 S1-C61
 1.816 with sigma of 0.02
 S1-O1 = S1-O2 = S1-O3
 1.45 with sigma of 0.02
 C61-F1 = C61-F2 = C61-F3
 1.333 with sigma of 0.02
 S1-O1 \\sim S1-O2
 with sigma of 0.02
 O1-F1 \\sim O1-F3 \\sim O2-F2 \\sim O2-F3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C71 \\sim F11: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(S2) = Uanis(C62)
Uanis(S11) = Uanis(C61)
Uanis(S1) = Uanis(C71)
Uanis(O21) = Uanis(F2)
Uanis(O11) = Uanis(F3)
Uanis(O2) = Uanis(F21)
Uanis(F21) = Uanis(O3)
4. Same fragment restrains
{C17, C18, C19, C20, C21, C22} sigma for 1-2: 0.02, 1-3: 0.04
as
{C23, C24, C25, C26, C27, C28}
{S1, O1, O2, O3, C61, F1, F2, F3} sigma for 1-2: 0.02, 1-3: 0.04
as
{S11, O11, O21, O31, C71, F11, F21, F31}
{S1, O1, O2, O3} sigma for 1-2: 0.02, 1-3: 0.04
as
{S2, O4, O5, O6}
{C61, F1, F2, F3} sigma for 1-2: 0.02, 1-3: 0.04
as
{C62, F4, F5, F6}
5. Others
 Sof(S11)=Sof(O11)=Sof(O21)=Sof(O31)=Sof(C71)=Sof(F11)=Sof(F21)=Sof(F31)=0.5*
 (1-FVAR(2))
 Sof(S1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(C61)=Sof(F1)=Sof(F2)=Sof(F3)=0.5*FVAR(2)
 Fixed Sof: S2(0.5) O4(0.5) O5(0.5) O6(0.5) C62(0.5) F4(0.5) F5(0.5) F6(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.08705(2) 0.18457(2) 0.41644(2) 0.04552(10) Uani 1 1 d . . . . .
C1 C 0.1017(3) 0.3305(3) 0.42192(16) 0.0472(10) Uani 1 1 d . . . . .
C2 C 0.0996(3) 0.3728(3) 0.47140(18) 0.0520(11) Uani 1 1 d . . . . .
H2 H 0.0972 0.3363 0.5023 0.062 Uiso 1 1 calc R . . . .
C3 C 0.1011(3) 0.4708(3) 0.4757(2) 0.0629(13) Uani 1 1 d . . . . .
H3 H 0.1011 0.4993 0.5096 0.076 Uiso 1 1 calc R . . . .
C4 C 0.1024(3) 0.5243(3) 0.4306(2) 0.0655(14) Uani 1 1 d . . . . .
H4 H 0.1016 0.5895 0.4336 0.079 Uiso 1 1 calc R . . . .
C5 C 0.1051(3) 0.4836(3) 0.3796(2) 0.0584(12) Uani 1 1 d . . . . .
C6 C 0.1049(3) 0.3846(3) 0.37430(18) 0.0521(11) Uani 1 1 d . . . . .
C7 C 0.1100(3) 0.3453(4) 0.32288(18) 0.0633(13) Uani 1 1 d . . . . .
H7 H 0.1102 0.2802 0.3190 0.076 Uiso 1 1 calc R . . . .
C8 C 0.1149(4) 0.4005(5) 0.2786(2) 0.0859(18) Uani 1 1 d . . . . .
H8 H 0.1193 0.3731 0.2451 0.103 Uiso 1 1 calc R . . . .
C9 C 0.1132(4) 0.4986(5) 0.2836(3) 0.099(2) Uani 1 1 d . . . . .
H9 H 0.1154 0.5362 0.2531 0.119 Uiso 1 1 calc R . . . .
C10 C 0.1086(4) 0.5392(4) 0.3326(2) 0.0856(18) Uani 1 1 d . . . . .
H10 H 0.1076 0.6045 0.3353 0.103 Uiso 1 1 calc R . . . .
C11 C 0.0832(3) 0.1359(3) 0.49562(17) 0.0473(10) Uani 1 1 d . . . . .
C12 C 0.0160(3) 0.1689(4) 0.52169(19) 0.0610(13) Uani 1 1 d . . . . .
H12 H -0.0309 0.2077 0.5027 0.073 Uiso 1 1 calc R . . . .
C13 C 0.0191(3) 0.1436(4) 0.5760(2) 0.0757(16) Uani 1 1 d . . . . .
H13 H -0.0250 0.1665 0.5942 0.091 Uiso 1 1 calc R . . . .
C14 C 0.0873(4) 0.0849(5) 0.6031(2) 0.089(2) Uani 1 1 d . . . . .
H14 H 0.0900 0.0689 0.6400 0.107 Uiso 1 1 calc R . . . .
C15 C 0.1516(4) 0.0496(4) 0.5764(2) 0.0796(17) Uani 1 1 d . . . . .
H15 H 0.1958 0.0073 0.5947 0.096 Uiso 1 1 calc R . . . .
C16 C 0.1512(3) 0.0762(3) 0.52280(19) 0.0597(12) Uani 1 1 d . . . . .
H16 H 0.1964 0.0541 0.5052 0.072 Uiso 1 1 calc R . . . .
C17 C 0.1989(3) 0.1199(3) 0.39208(17) 0.0545(12) Uani 1 1 d D . . . .
C18 C 0.2737(3) 0.1728(4) 0.38665(17) 0.0602(13) Uani 1 1 d D . . . .
H18 H 0.2750 0.2374 0.3931 0.072 Uiso 1 1 calc R . . . .
C19 C 0.3481(3) 0.1274(5) 0.37119(19) 0.0763(17) Uani 1 1 d D . . . .
H19 H 0.3995 0.1617 0.3670 0.092 Uiso 1 1 calc R . . . .
C20 C 0.3447(4) 0.0321(5) 0.3623(2) 0.0823(19) Uani 1 1 d D . . . .
H20 H 0.3945 0.0020 0.3526 0.099 Uiso 1 1 calc R . . . .
C21 C 0.2698(4) -0.0191(4) 0.3675(2) 0.0816(18) Uani 1 1 d D . . . .
H21 H 0.2686 -0.0836 0.3608 0.098 Uiso 1 1 calc R . . . .
C22 C 0.1955(3) 0.0237(4) 0.3824(2) 0.0682(14) Uani 1 1 d D . . . .
H22 H 0.1442 -0.0113 0.3860 0.082 Uiso 1 1 calc R . . . .
C23 C -0.0358(3) 0.1641(3) 0.35730(16) 0.0455(10) Uani 1 1 d D U . . .
C24 C -0.1105(3) 0.2157(4) 0.3622(2) 0.0829(18) Uani 1 1 d D U . . .
H24 H -0.1073 0.2555 0.3925 0.100 Uiso 1 1 calc R . . . .
C25 C -0.1912(4) 0.2087(5) 0.3219(3) 0.106(2) Uani 1 1 d D U . . .
H25 H -0.2423 0.2445 0.3249 0.127 Uiso 1 1 calc R . . . .
C26 C -0.1963(4) 0.1498(4) 0.2780(2) 0.0761(17) Uani 1 1 d D U . . .
H26 H -0.2504 0.1462 0.2506 0.091 Uiso 1 1 calc R . . . .
C27 C -0.1237(4) 0.0972(5) 0.2743(2) 0.0851(18) Uani 1 1 d D U . . .
H27 H -0.1278 0.0556 0.2447 0.102 Uiso 1 1 calc R . . . .
C28 C -0.0430(4) 0.1041(4) 0.3136(2) 0.0796(17) Uani 1 1 d D U . . .
H28 H 0.0074 0.0674 0.3103 0.095 Uiso 1 1 calc R . . . .
S1 S 0.5492(7) 0.3268(8) 0.2670(5) 0.0378(17) Uani 0.212(4) 1 d D . P A 1
O1 O 0.6147(11) 0.3605(16) 0.2351(8) 0.081(12) Uani 0.212(4) 1 d D . P A 1
O2 O 0.5990(12) 0.2458(12) 0.2882(8) 0.104(5) Uani 0.212(4) 1 d D . P A 1
O3 O 0.5457(18) 0.4071(17) 0.3031(11) 0.104(5) Uani 0.212(4) 1 d D . P A 1
C61 C 0.4452(17) 0.2988(15) 0.2227(9) 0.136(5) Uani 0.212(4) 1 d D . P A 1
F1 F 0.4172(10) 0.3848(13) 0.2000(9) 0.082(6) Uani 0.212(4) 1 d D . P A 1
F2 F 0.4012(11) 0.2451(15) 0.2558(10) 0.069(5) Uani 0.212(4) 1 d D . P A 1
F3 F 0.4667(11) 0.2438(11) 0.1819(5) 0.097(5) Uani 0.212(4) 1 d D . P A 1
S11 S 0.4370(9) 0.3014(8) 0.2432(5) 0.136(5) Uani 0.288(4) 1 d D . P A 2
O11 O 0.3991(15) 0.2917(14) 0.1877(7) 0.097(5) Uani 0.288(4) 1 d D . P A 2
O21 O 0.3757(13) 0.3449(14) 0.2724(10) 0.069(5) Uani 0.288(4) 1 d D . P A 2
O31 O 0.4275(12) 0.1977(8) 0.2642(7) 0.074(5) Uani 0.288(4) 1 d D . P A 2
C71 C 0.5500(18) 0.3284(18) 0.2609(11) 0.0378(17) Uani 0.288(4) 1 d D U P A 2
F11 F 0.5962(16) 0.276(2) 0.2270(6) 0.142(11) Uani 0.288(4) 1 d D U P A 2
F21 F 0.5772(12) 0.3222(19) 0.3176(7) 0.104(5) Uani 0.288(4) 1 d D . P A 2
F31 F 0.5435(9) 0.4188(7) 0.2424(6) 0.098(4) Uani 0.288(4) 1 d D . P A 2
S2 S 0.2496(5) 0.7091(6) 0.5245(4) 0.0638(8) Uani 0.5 1 d D . P B 1
O4 O 0.1627(10) 0.6886(16) 0.5292(9) 0.089(7) Uani 0.5 1 d D . P B 1
O5 O 0.3001(11) 0.7438(11) 0.5756(6) 0.084(7) Uani 0.5 1 d D . P B 1
O6 O 0.2943(13) 0.6317(12) 0.5004(9) 0.127(9) Uani 0.5 1 d D . P B 1
C62 C 0.2514(18) 0.702(2) 0.5265(15) 0.0638(8) Uani 0.5 1 d D . P C 2
F4 F 0.1626(9) 0.6785(13) 0.5280(6) 0.075(5) Uani 0.5 1 d D . P C 2
F5 F 0.3047(9) 0.7412(12) 0.5750(6) 0.108(8) Uani 0.5 1 d D . P C 2
F6 F 0.2974(9) 0.6270(9) 0.5111(6) 0.068(3) Uani 0.5 1 d D . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 C1 2.086(4) . ?
Sb1 C11 2.085(4) . ?
Sb1 C17 2.098(4) . ?
Sb1 C23 2.091(4) . ?
C1 C2 1.368(6) . ?
C1 C6 1.414(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.351(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(7) . ?
C5 C6 1.413(6) . ?
C5 C10 1.413(7) . ?
C6 C7 1.404(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.359(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.400(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.356(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(6) . ?
C11 C16 1.376(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(6) . ?
C17 C22 1.387(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.404(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.357(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.356(6) . ?
C23 C28 1.360(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.358(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.331(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(7) . ?
C28 H28 0.9300 . ?
S1 S1 1.52(2) 2_655 ?
S1 O1 1.460(12) . ?
S1 O2 1.405(12) . ?
S1 O3 1.455(14) . ?
S1 C61 0.47(2) 2_655 ?
S1 C61 1.731(17) . ?
S1 F1 1.188(18) 2_655 ?
S1 F2 1.545(19) 2_655 ?
S1 F3 1.780(19) 2_655 ?
O1 C61 1.75(3) 2_655 ?
O1 F2 1.68(3) 2_655 ?
O2 C61 1.00(3) 2_655 ?
O2 F2 1.08(2) 2_655 ?
O2 F3 1.35(3) 2_655 ?
O3 C61 1.68(3) 2_655 ?
O3 F1 0.65(3) 2_655 ?
C61 S1 0.47(2) 2_655 ?
C61 O1 1.75(3) 2_655 ?
C61 O2 1.00(3) 2_655 ?
C61 O3 1.68(3) 2_655 ?
C61 C61 1.87(5) 2_655 ?
C61 F1 1.370(17) . ?
C61 F2 1.382(17) . ?
C61 F3 1.367(17) . ?
F1 S1 1.188(18) 2_655 ?
F1 O3 0.65(3) 2_655 ?
F2 S1 1.545(19) 2_655 ?
F2 O1 1.68(3) 2_655 ?
F2 O2 1.08(2) 2_655 ?
F3 S1 1.780(19) 2_655 ?
F3 O2 1.35(3) 2_655 ?
S11 S11 1.83(3) 2_655 ?
S11 O11 1.368(13) . ?
S11 O21 1.422(13) . ?
S11 O31 1.579(14) . ?
S11 C71 0.45(3) 2_655 ?
S11 C71 1.68(2) . ?
S11 F11 1.035(18) 2_655 ?
S11 F21 1.50(2) 2_655 ?
S11 F31 1.717(15) 2_655 ?
O11 C71 1.42(3) 2_655 ?
O11 F21 0.59(3) 2_655 ?
O21 C71 1.53(3) 2_655 ?
O21 F11 1.06(3) 2_655 ?
O21 F31 1.69(2) 2_655 ?
O31 F11 1.20(3) 2_655 ?
C71 S11 0.45(3) 2_655 ?
C71 O11 1.42(3) 2_655 ?
C71 O21 1.53(3) 2_655 ?
C71 C71 1.46(5) 2_655 ?
C71 F11 1.40(2) . ?
C71 F21 1.37(2) . ?
C71 F31 1.88(3) 2_655 ?
C71 F31 1.36(2) . ?
F11 S11 1.035(18) 2_655 ?
F11 O21 1.06(3) 2_655 ?
F11 O31 1.20(3) 2_655 ?
F21 S11 1.50(2) 2_655 ?
F21 O11 0.59(3) 2_655 ?
F31 S11 1.717(15) 2_655 ?
F31 O21 1.69(2) 2_655 ?
F31 C71 1.88(3) 2_655 ?
F31 F31 1.42(2) 2_655 ?
S2 S2 1.68(2) 7_566 ?
S2 O4 1.353(13) . ?
S2 O5 1.407(12) . ?
S2 O6 1.475(14) . ?
C62 C62 1.88(8) 7_566 ?
C62 F4 1.37(2) . ?
C62 F5 1.40(2) . ?
C62 F6 1.37(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Sb1 C17 112.08(18) . . ?
C1 Sb1 C23 104.24(15) . . ?
C11 Sb1 C1 107.03(16) . . ?
C11 Sb1 C17 108.05(16) . . ?
C11 Sb1 C23 114.09(16) . . ?
C23 Sb1 C17 111.31(17) . . ?
C2 C1 Sb1 118.2(3) . . ?
C2 C1 C6 120.9(4) . . ?
C6 C1 Sb1 120.6(3) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(5) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.3(5) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 C10 121.5(5) . . ?
C10 C5 C6 118.7(5) . . ?
C5 C6 C1 117.7(4) . . ?
C7 C6 C1 123.6(4) . . ?
C7 C6 C5 118.7(4) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.3(5) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.9(6) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(6) . . ?
C10 C9 H9 119.7 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.8(6) . . ?
C9 C10 H10 119.6 . . ?
C12 C11 Sb1 119.7(3) . . ?
C16 C11 Sb1 119.5(3) . . ?
C16 C11 C12 120.7(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(5) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 120.5 . . ?
C15 C16 C11 119.0(5) . . ?
C15 C16 H16 120.5 . . ?
C18 C17 Sb1 119.8(4) . . ?
C18 C17 C22 121.6(4) . . ?
C22 C17 Sb1 118.7(4) . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.5(5) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(6) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.1(5) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(6) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 H22 120.7 . . ?
C21 C22 C17 118.7(5) . . ?
C21 C22 H22 120.7 . . ?
C24 C23 Sb1 117.9(3) . . ?
C24 C23 C28 119.1(4) . . ?
C28 C23 Sb1 123.0(3) . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(5) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(6) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.5(5) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 120.7(5) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
S1 S1 C61 14.8(8) 2_655 . ?
S1 S1 F2 106.1(11) 2_655 2_655 ?
S1 S1 F3 97.5(8) 2_655 2_655 ?
O1 S1 S1 112.1(11) . 2_655 ?
O1 S1 C61 110.0(12) . . ?
O1 S1 F2 67.8(13) . 2_655 ?
O1 S1 F3 143.8(12) . 2_655 ?
O2 S1 S1 124.7(8) . 2_655 ?
O2 S1 O1 96.3(13) . . ?
O2 S1 O3 120.1(15) . . ?
O2 S1 C61 111.7(11) . . ?
O2 S1 F2 42.8(10) . 2_655 ?
O2 S1 F3 48.3(10) . 2_655 ?
O3 S1 S1 100.3(12) . 2_655 ?
O3 S1 O1 101.0(14) . . ?
O3 S1 C61 114.8(13) . . ?
O3 S1 F2 153.6(14) . 2_655 ?
O3 S1 F3 93.3(15) . 2_655 ?
C61 S1 S1 109(4) 2_655 2_655 ?
C61 S1 O1 121(4) 2_655 . ?
C61 S1 O2 24(3) 2_655 . ?
C61 S1 O3 111(3) 2_655 . ?
C61 S1 C61 100(4) 2_655 . ?
C61 S1 F1 103(3) 2_655 2_655 ?
C61 S1 F2 61(3) 2_655 2_655 ?
C61 S1 F3 25(3) 2_655 2_655 ?
C61 S1 F3 93.2(10) . 2_655 ?
F1 S1 S1 126.0(9) 2_655 2_655 ?
F1 S1 O1 85.1(17) 2_655 . ?
F1 S1 O2 101.9(15) 2_655 . ?
F1 S1 O3 26.2(12) 2_655 . ?
F1 S1 C61 140.7(11) 2_655 . ?
F1 S1 F2 127.5(12) 2_655 2_655 ?
F1 S1 F3 94.3(15) 2_655 2_655 ?
F2 S1 C61 91.6(11) 2_655 . ?
F2 S1 F3 84.7(11) 2_655 2_655 ?
S1 O1 C61 13.4(9) . 2_655 ?
S1 O1 F2 58.5(9) . 2_655 ?
F2 O1 C61 47.6(8) 2_655 2_655 ?
C61 O2 S1 11.2(14) 2_655 . ?
C61 O2 F2 83.2(16) 2_655 2_655 ?
C61 O2 F3 69.5(17) 2_655 2_655 ?
F2 O2 S1 75.6(13) 2_655 . ?
F2 O2 F3 135(2) 2_655 2_655 ?
F3 O2 S1 80.5(12) 2_655 . ?
S1 O3 C61 15.1(9) . 2_655 ?
F1 O3 S1 53.4(19) 2_655 . ?
F1 O3 C61 51(2) 2_655 2_655 ?
S1 C61 S1 56(4) 2_655 . ?
S1 C61 O1 46(3) 2_655 2_655 ?
S1 C61 O1 90.5(12) . 2_655 ?
S1 C61 O2 144(5) 2_655 2_655 ?
S1 C61 O3 54(2) 2_655 2_655 ?
S1 C61 C61 66(4) 2_655 2_655 ?
S1 C61 C61 14.3(7) . 2_655 ?
S1 C61 F1 58(3) 2_655 . ?
S1 C61 F2 101(3) 2_655 . ?
S1 C61 F3 147(4) 2_655 . ?
O1 C61 C61 92.7(14) 2_655 2_655 ?
O2 C61 S1 142(2) 2_655 . ?
O2 C61 O1 98(2) 2_655 2_655 ?
O2 C61 O3 134(2) 2_655 2_655 ?
O2 C61 C61 127.7(18) 2_655 2_655 ?
O2 C61 F1 116(2) 2_655 . ?
O2 C61 F2 51.1(16) 2_655 . ?
O2 C61 F3 67.5(19) 2_655 . ?
O3 C61 S1 83.9(14) 2_655 . ?
O3 C61 O1 82.0(15) 2_655 2_655 ?
O3 C61 C61 98.2(14) 2_655 2_655 ?
F1 C61 S1 101.6(14) . . ?
F1 C61 O1 69.4(16) . 2_655 ?
F1 C61 O3 21.8(12) . 2_655 ?
F1 C61 C61 115.6(12) . 2_655 ?
F1 C61 F2 126(2) . . ?
F2 C61 S1 103.0(15) . . ?
F2 C61 O1 63.6(15) . 2_655 ?
F2 C61 O3 145(2) . 2_655 ?
F2 C61 C61 91.4(15) . 2_655 ?
F3 C61 S1 106.0(14) . . ?
F3 C61 O1 163(2) . 2_655 ?
F3 C61 O3 101.1(18) . 2_655 ?
F3 C61 C61 102.9(17) . 2_655 ?
F3 C61 F1 107.9(19) . . ?
F3 C61 F2 109.7(18) . . ?
S1 F1 C61 19.5(11) 2_655 . ?
O3 F1 S1 100(2) 2_655 2_655 ?
O3 F1 C61 107(3) 2_655 . ?
S1 F2 O1 53.7(9) 2_655 2_655 ?
O2 F2 S1 61.7(11) 2_655 2_655 ?
O2 F2 O1 99.0(19) 2_655 2_655 ?
O2 F2 C61 45.7(13) 2_655 . ?
C61 F2 S1 17.3(10) . 2_655 ?
C61 F2 O1 68.8(14) . 2_655 ?
O2 F3 S1 51.1(8) 2_655 2_655 ?
O2 F3 C61 43.1(13) 2_655 . ?
C61 F3 S1 8.2(10) . 2_655 ?
O11 S11 S11 111.4(15) . 2_655 ?
O11 S11 O21 112.6(15) . . ?
O11 S11 O31 100.9(12) . . ?
O11 S11 C71 116.8(16) . . ?
O11 S11 F21 23.2(12) . 2_655 ?
O11 S11 F31 108.5(13) . 2_655 ?
O21 S11 S11 130.5(11) . 2_655 ?
O21 S11 O31 97.2(13) . . ?
O21 S11 C71 118.8(13) . . ?
O21 S11 F21 117.3(17) . 2_655 ?
O21 S11 F31 64.5(10) . 2_655 ?
O31 S11 S11 95.8(8) . 2_655 ?
O31 S11 C71 106.5(12) . . ?
O31 S11 F31 149.5(11) . 2_655 ?
C71 S11 S11 65(5) 2_655 2_655 ?
C71 S11 S11 14.0(9) . 2_655 ?
C71 S11 O11 88(4) 2_655 . ?
C71 S11 O21 96(4) 2_655 . ?
C71 S11 O31 160(5) 2_655 . ?
C71 S11 C71 54(5) 2_655 . ?
C71 S11 F11 138(4) 2_655 2_655 ?
C71 S11 F21 65(4) 2_655 2_655 ?
C71 S11 F31 67.2(10) . 2_655 ?
C71 S11 F31 33(4) 2_655 2_655 ?
F11 S11 S11 119.8(18) 2_655 2_655 ?
F11 S11 O11 121.4(17) 2_655 . ?
F11 S11 O21 48.1(19) 2_655 . ?
F11 S11 O31 49.6(19) 2_655 . ?
F11 S11 C71 119.8(16) 2_655 . ?
F11 S11 F21 142.8(17) 2_655 2_655 ?
F11 S11 F31 105.8(17) 2_655 2_655 ?
F21 S11 S11 95.6(13) 2_655 2_655 ?
F21 S11 O31 120.7(14) 2_655 . ?
F21 S11 C71 97.4(14) 2_655 . ?
F21 S11 F31 89.8(12) 2_655 2_655 ?
F31 S11 S11 81.0(6) 2_655 2_655 ?
S11 O11 C71 18.4(12) . 2_655 ?
F21 O11 S11 91(3) 2_655 . ?
F21 O11 C71 73(2) 2_655 2_655 ?
S11 O21 C71 17.0(10) . 2_655 ?
S11 O21 F31 66.3(9) . 2_655 ?
C71 O21 F31 49.6(10) 2_655 2_655 ?
F11 O21 S11 46.5(10) 2_655 . ?
F11 O21 C71 62.5(13) 2_655 2_655 ?
F11 O21 F31 106.2(15) 2_655 2_655 ?
F11 O31 S11 41.0(9) 2_655 . ?
S11 C71 S11 101(5) 2_655 . ?
S11 C71 O11 74(4) 2_655 2_655 ?
S11 C71 O21 67(4) 2_655 2_655 ?
S11 C71 C71 112(5) 2_655 2_655 ?
S11 C71 F11 29(3) 2_655 . ?
S11 C71 F21 97(4) 2_655 . ?
S11 C71 F31 157(5) 2_655 2_655 ?
S11 C71 F31 137(5) 2_655 . ?
S11 C71 F31 57.3(9) . 2_655 ?
O11 C71 S11 116.9(19) 2_655 . ?
O11 C71 O21 103(2) 2_655 2_655 ?
O11 C71 C71 129(3) 2_655 2_655 ?
O11 C71 F31 122.1(19) 2_655 2_655 ?
O21 C71 S11 134(2) 2_655 . ?
O21 C71 F31 118.9(16) 2_655 2_655 ?
C71 C71 S11 14.4(10) 2_655 . ?
C71 C71 O21 126(3) 2_655 2_655 ?
C71 C71 F31 45.9(9) 2_655 2_655 ?
F11 C71 S11 108(2) . . ?
F11 C71 O11 96.0(19) . 2_655 ?
F11 C71 O21 42.1(16) . 2_655 ?
F11 C71 C71 112(3) . 2_655 ?
F11 C71 F31 142(2) . 2_655 ?
F21 C71 S11 107.7(17) . . ?
F21 C71 O11 24.3(13) . 2_655 ?
F21 C71 O21 118(2) . 2_655 ?
F21 C71 C71 115(3) . 2_655 ?
F21 C71 F11 120(2) . . ?
F21 C71 F31 97.9(17) . 2_655 ?
F31 C71 S11 97.8(16) . . ?
F31 C71 O11 129(2) . 2_655 ?
F31 C71 O21 71.3(14) . 2_655 ?
F31 C71 C71 83.4(14) . 2_655 ?
F31 C71 F11 108(2) . . ?
F31 C71 F21 113(2) . . ?
F31 C71 F31 48.9(11) . 2_655 ?
S11 F11 O21 85.4(19) 2_655 2_655 ?
S11 F11 O31 89(2) 2_655 2_655 ?
S11 F11 C71 12.3(13) 2_655 . ?
O21 F11 O31 169(2) 2_655 2_655 ?
O21 F11 C71 75.4(18) 2_655 . ?
O31 F11 C71 100.5(19) 2_655 . ?
O11 F21 S11 66(2) 2_655 2_655 ?
O11 F21 C71 83(3) 2_655 . ?
C71 F21 S11 17.4(12) . 2_655 ?
S11 F31 C71 55.5(7) 2_655 2_655 ?
O21 F31 S11 49.3(6) 2_655 2_655 ?
O21 F31 C71 96.8(10) 2_655 2_655 ?
C71 F31 S11 10.3(12) . 2_655 ?
C71 F31 O21 59.1(12) . 2_655 ?
C71 F31 C71 50.7(19) . 2_655 ?
C71 F31 F31 85.0(12) . 2_655 ?
F31 F31 S11 93.8(7) 2_655 2_655 ?
F31 F31 O21 141.7(6) 2_655 2_655 ?
F31 F31 C71 46.1(8) 2_655 2_655 ?
O4 S2 S2 111.6(11) . 7_566 ?
O4 S2 O5 109.2(12) . . ?
O4 S2 O6 113.3(11) . . ?
O5 S2 S2 108.4(9) . 7_566 ?
O5 S2 O6 115.1(12) . . ?
O6 S2 S2 98.7(11) . 7_566 ?
F4 C62 C62 109(3) . 7_566 ?
F4 C62 F5 116(2) . . ?
F5 C62 C62 103(2) . 7_566 ?
F6 C62 C62 108(3) . 7_566 ?
F6 C62 F4 111(2) . . ?
F6 C62 F5 109(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 C1 C2 C3 -174.4(3) . . . . ?
Sb1 C1 C6 C5 173.5(3) . . . . ?
Sb1 C1 C6 C7 -8.1(6) . . . . ?
Sb1 C11 C12 C13 -173.7(4) . . . . ?
Sb1 C11 C16 C15 175.6(4) . . . . ?
Sb1 C17 C18 C19 179.0(3) . . . . ?
Sb1 C17 C22 C21 -178.8(3) . . . . ?
Sb1 C23 C24 C25 175.8(5) . . . . ?
Sb1 C23 C28 C27 -176.3(5) . . . . ?
C1 C2 C3 C4 1.5(7) . . . . ?
C1 C6 C7 C8 -178.6(5) . . . . ?
C2 C1 C6 C5 -0.4(6) . . . . ?
C2 C1 C6 C7 177.9(4) . . . . ?
C2 C3 C4 C5 -1.9(7) . . . . ?
C3 C4 C5 C6 1.1(7) . . . . ?
C3 C4 C5 C10 -178.6(5) . . . . ?
C4 C5 C6 C1 0.1(6) . . . . ?
C4 C5 C6 C7 -178.4(4) . . . . ?
C4 C5 C10 C9 178.5(5) . . . . ?
C5 C6 C7 C8 -0.3(7) . . . . ?
C6 C1 C2 C3 -0.3(6) . . . . ?
C6 C5 C10 C9 -1.2(8) . . . . ?
C6 C7 C8 C9 -1.0(8) . . . . ?
C7 C8 C9 C10 1.2(10) . . . . ?
C8 C9 C10 C5 -0.1(9) . . . . ?
C10 C5 C6 C1 179.8(4) . . . . ?
C10 C5 C6 C7 1.4(7) . . . . ?
C11 C12 C13 C14 -1.3(8) . . . . ?
C12 C11 C16 C15 0.0(7) . . . . ?
C12 C13 C14 C15 -1.2(9) . . . . ?
C13 C14 C15 C16 3.1(9) . . . . ?
C14 C15 C16 C11 -2.5(8) . . . . ?
C16 C11 C12 C13 1.9(7) . . . . ?
C17 C18 C19 C20 -0.4(7) . . . . ?
C18 C17 C22 C21 0.5(7) . . . . ?
C18 C19 C20 C21 1.0(8) . . . . ?
C19 C20 C21 C22 -0.8(8) . . . . ?
C20 C21 C22 C17 0.1(8) . . . . ?
C22 C17 C18 C19 -0.3(7) . . . . ?
C23 C24 C25 C26 0.7(11) . . . . ?
C24 C23 C28 C27 1.4(9) . . . . ?
C24 C25 C26 C27 1.3(11) . . . . ?
C25 C26 C27 C28 -1.9(10) . . . . ?
C26 C27 C28 C23 0.5(10) . . . . ?
C28 C23 C24 C25 -2.0(9) . . . . ?
S1 S1 O1 C61 -131(4) 2_655 . . 2_655 ?
S1 S1 O1 F2 -99.0(11) 2_655 . . 2_655 ?
S1 S1 O2 C61 -57(8) 2_655 . . 2_655 ?
S1 S1 O2 F2 75(2) 2_655 . . 2_655 ?
S1 S1 O2 F3 -66.1(19) 2_655 . . 2_655 ?
S1 S1 O3 C61 116(4) 2_655 . . 2_655 ?
S1 S1 O3 F1 -169(5) 2_655 . . 2_655 ?
S1 S1 C61 O1 -32(2) 2_655 . . 2_655 ?
S1 S1 C61 O2 -137(6) 2_655 . . 2_655 ?
S1 S1 C61 O3 50(3) 2_655 . . 2_655 ?
S1 S1 C61 C61 -131(5) 2_655 . . 2_655 ?
S1 S1 C61 F1 37(2) 2_655 . . . ?
S1 S1 C61 F2 -95(3) 2_655 . . . ?
S1 S1 C61 F3 150(4) 2_655 . . . ?
S1 C61 F1 S1 -36(3) . . . 2_655 ?
S1 C61 F1 O3 36(5) . . . 2_655 ?
S1 C61 F1 O3 72(5) 2_655 . . 2_655 ?
S1 C61 F2 S1 57(4) . . . 2_655 ?
S1 C61 F2 O1 84.0(11) . . . 2_655 ?
S1 C61 F2 O1 27(4) 2_655 . . 2_655 ?
S1 C61 F2 O2 -148(2) . . . 2_655 ?
S1 C61 F2 O2 155(5) 2_655 . . 2_655 ?
S1 C61 F3 S1 -50(7) . . . 2_655 ?
S1 C61 F3 O2 140(2) . . . 2_655 ?
S1 C61 F3 O2 -169(9) 2_655 . . 2_655 ?
O1 S1 O2 C61 -179(100) . . . 2_655 ?
O1 S1 O2 F2 -47.2(18) . . . 2_655 ?
O1 S1 O2 F3 171.4(13) . . . 2_655 ?
O1 S1 O3 C61 -129(4) . . . 2_655 ?
O1 S1 O3 F1 -54(5) . . . 2_655 ?
O1 S1 C61 S1 -101(3) . . . 2_655 ?
O1 S1 C61 O1 -133.1(19) . . . 2_655 ?
O1 S1 C61 O2 122(4) . . . 2_655 ?
O1 S1 C61 O3 -51.2(19) . . . 2_655 ?
O1 S1 C61 C61 128(3) . . . 2_655 ?
O1 S1 C61 F1 -64.0(17) . . . . ?
O1 S1 C61 F2 163.9(16) . . . . ?
O1 S1 C61 F3 48.7(17) . . . . ?
O1 C61 F1 S1 50(3) 2_655 . . 2_655 ?
O1 C61 F1 O3 123(5) 2_655 . . 2_655 ?
O1 C61 F2 S1 -27(4) 2_655 . . 2_655 ?
O1 C61 F2 O2 128(3) 2_655 . . 2_655 ?
O1 C61 F3 S1 136(12) 2_655 . . 2_655 ?
O1 C61 F3 O2 -34(6) 2_655 . . 2_655 ?
O2 S1 O1 C61 0(4) . . . 2_655 ?
O2 S1 O1 F2 32.6(12) . . . 2_655 ?
O2 S1 O3 C61 -25(4) . . . 2_655 ?
O2 S1 O3 F1 50(5) . . . 2_655 ?
O2 S1 C61 S1 153(3) . . . 2_655 ?
O2 S1 C61 O1 121.2(15) . . . 2_655 ?
O2 S1 C61 O2 17(4) . . . 2_655 ?
O2 S1 C61 O3 -156.8(18) . . . 2_655 ?
O2 S1 C61 C61 22(3) . . . 2_655 ?
O2 S1 C61 F1 -169.7(17) . . . . ?
O2 S1 C61 F2 58.3(19) . . . . ?
O2 S1 C61 F3 -57.0(19) . . . . ?
O2 C61 F1 S1 140(5) 2_655 . . 2_655 ?
O2 C61 F1 O3 -148(5) 2_655 . . 2_655 ?
O2 C61 F2 S1 -155(5) 2_655 . . 2_655 ?
O2 C61 F2 O1 -128(3) 2_655 . . 2_655 ?
O2 C61 F3 S1 169(9) 2_655 . . 2_655 ?
O3 S1 O1 C61 123(4) . . . 2_655 ?
O3 S1 O1 F2 154.9(15) . . . 2_655 ?
O3 S1 O2 C61 74(7) . . . 2_655 ?
O3 S1 O2 F2 -154(2) . . . 2_655 ?
O3 S1 O2 F3 64.8(19) . . . 2_655 ?
O3 S1 C61 S1 12(3) . . . 2_655 ?
O3 S1 C61 O1 -20(2) . . . 2_655 ?
O3 S1 C61 O2 -124(4) . . . 2_655 ?
O3 S1 C61 O3 62(3) . . . 2_655 ?
O3 S1 C61 C61 -119(3) . . . 2_655 ?
O3 S1 C61 F1 49(2) . . . . ?
O3 S1 C61 F2 -82.9(19) . . . . ?
O3 S1 C61 F3 161.9(17) . . . . ?
O3 C61 F1 S1 -72(5) 2_655 . . 2_655 ?
O3 C61 F2 S1 -41(3) 2_655 . . 2_655 ?
O3 C61 F2 O1 -14(3) 2_655 . . 2_655 ?
O3 C61 F2 O2 114(4) 2_655 . . 2_655 ?
O3 C61 F3 S1 36(7) 2_655 . . 2_655 ?
O3 C61 F3 O2 -133(2) 2_655 . . 2_655 ?
C61 S1 O1 C61 -115(4) . . . 2_655 ?
C61 S1 O1 F2 -83.3(13) . . . 2_655 ?
C61 S1 O1 F2 32(4) 2_655 . . 2_655 ?
C61 S1 O2 C61 -65(8) . . . 2_655 ?
C61 S1 O2 F2 132(8) 2_655 . . 2_655 ?
C61 S1 O2 F2 67.2(19) . . . 2_655 ?
C61 S1 O2 F3 -74.1(16) . . . 2_655 ?
C61 S1 O2 F3 -9(7) 2_655 . . 2_655 ?
C61 S1 O3 C61 113(4) . . . 2_655 ?
C61 S1 O3 F1 76(6) 2_655 . . 2_655 ?
C61 S1 O3 F1 -172(5) . . . 2_655 ?
C61 S1 C61 S1 131(5) 2_655 . . 2_655 ?
C61 S1 C61 O1 99(3) 2_655 . . 2_655 ?
C61 S1 C61 O2 -5(3) 2_655 . . 2_655 ?
C61 S1 C61 O3 -179(4) 2_655 . . 2_655 ?
C61 S1 C61 F1 168(4) 2_655 . . . ?
C61 S1 C61 F2 36(3) 2_655 . . . ?
C61 S1 C61 F3 -79(2) 2_655 . . . ?
C61 C61 F1 S1 -33(3) 2_655 . . 2_655 ?
C61 C61 F1 O3 40(5) 2_655 . . 2_655 ?
C61 C61 F2 S1 65(4) 2_655 . . 2_655 ?
C61 C61 F2 O1 92.3(11) 2_655 . . 2_655 ?
C61 C61 F2 O2 -140(2) 2_655 . . 2_655 ?
C61 C61 F3 S1 -65(8) 2_655 . . 2_655 ?
C61 C61 F3 O2 126(2) 2_655 . . 2_655 ?
F1 S1 O1 C61 102(4) 2_655 . . 2_655 ?
F1 S1 O1 F2 134.0(14) 2_655 . . 2_655 ?
F1 S1 O2 C61 94(7) 2_655 . . 2_655 ?
F1 S1 O2 F2 -134(2) 2_655 . . 2_655 ?
F1 S1 O2 F3 85.1(17) 2_655 . . 2_655 ?
F1 S1 O3 C61 -76(6) 2_655 . . 2_655 ?
F1 S1 C61 S1 7(4) 2_655 . . 2_655 ?
F1 S1 C61 O1 -26(3) 2_655 . . 2_655 ?
F1 S1 C61 O2 -130(4) 2_655 . . 2_655 ?
F1 S1 C61 O3 56(3) 2_655 . . 2_655 ?
F1 S1 C61 C61 -125(3) 2_655 . . 2_655 ?
F1 S1 C61 F1 44(4) 2_655 . . . ?
F1 S1 C61 F2 -89(3) 2_655 . . . ?
F1 S1 C61 F3 156(3) 2_655 . . . ?
F1 C61 F2 S1 -58(3) . . . 2_655 ?
F1 C61 F2 O1 -31(2) . . . 2_655 ?
F1 C61 F2 O2 96(3) . . . 2_655 ?
F1 C61 F3 S1 58(7) . . . 2_655 ?
F1 C61 F3 O2 -112(3) . . . 2_655 ?
F2 S1 O1 C61 -32(4) 2_655 . . 2_655 ?
F2 S1 O2 C61 -132(8) 2_655 . . 2_655 ?
F2 S1 O2 F3 -141(2) 2_655 . . 2_655 ?
F2 S1 O3 C61 -67(5) 2_655 . . 2_655 ?
F2 S1 O3 F1 8(7) 2_655 . . 2_655 ?
F2 S1 C61 S1 -168(3) 2_655 . . 2_655 ?
F2 S1 C61 O1 160.0(14) 2_655 . . 2_655 ?
F2 S1 C61 O2 56(4) 2_655 . . 2_655 ?
F2 S1 C61 O3 -118.1(16) 2_655 . . 2_655 ?
F2 S1 C61 C61 61(3) 2_655 . . 2_655 ?
F2 S1 C61 F1 -130.9(17) 2_655 . . . ?
F2 S1 C61 F2 97(2) 2_655 . . . ?
F2 S1 C61 F3 -18.2(16) 2_655 . . . ?
F2 C61 F1 S1 80(3) . . . 2_655 ?
F2 C61 F1 O3 152(5) . . . 2_655 ?
F2 C61 F3 S1 -161(9) . . . 2_655 ?
F2 C61 F3 O2 29.5(19) . . . 2_655 ?
F3 S1 O1 C61 11(3) 2_655 . . 2_655 ?
F3 S1 O1 F2 43.4(19) 2_655 . . 2_655 ?
F3 S1 O2 C61 9(7) 2_655 . . 2_655 ?
F3 S1 O2 F2 141(2) 2_655 . . 2_655 ?
F3 S1 O3 C61 17(4) 2_655 . . 2_655 ?
F3 S1 O3 F1 93(5) 2_655 . . 2_655 ?
F3 S1 C61 S1 107(3) 2_655 . . 2_655 ?
F3 S1 C61 O1 75.2(10) 2_655 . . 2_655 ?
F3 S1 C61 O2 -29(4) 2_655 . . 2_655 ?
F3 S1 C61 O3 157.1(15) 2_655 . . 2_655 ?
F3 S1 C61 C61 -24(3) 2_655 . . 2_655 ?
F3 S1 C61 F1 144.3(16) 2_655 . . . ?
F3 S1 C61 F2 12.2(14) 2_655 . . . ?
F3 S1 C61 F3 -103.0(17) 2_655 . . . ?
F3 C61 F1 S1 -147(5) . . . 2_655 ?
F3 C61 F1 O3 -75(5) . . . 2_655 ?
F3 C61 F2 S1 170(5) . . . 2_655 ?
F3 C61 F2 O1 -163.4(19) . . . 2_655 ?
F3 C61 F2 O2 -36(2) . . . 2_655 ?
S11 S11 O11 C71 -62(4) 2_655 . . 2_655 ?
S11 S11 O11 F21 -50(4) 2_655 . . 2_655 ?
S11 S11 O21 C71 61(4) 2_655 . . 2_655 ?
S11 S11 O21 F11 -96.4(19) 2_655 . . 2_655 ?
S11 S11 O21 F31 50.4(16) 2_655 . . 2_655 ?
S11 S11 O31 F11 124.7(19) 2_655 . . 2_655 ?
S11 S11 C71 O11 -77(4) 2_655 . . 2_655 ?
S11 S11 C71 O21 70(4) 2_655 . . 2_655 ?
S11 S11 C71 C71 135(9) 2_655 . . 2_655 ?
S11 S11 C71 F11 30(3) 2_655 . . . ?
S11 S11 C71 F21 -102(4) 2_655 . . . ?
S11 S11 C71 F31 141(5) 2_655 . . . ?
S11 S11 C71 F31 170(4) 2_655 . . 2_655 ?
S11 C71 F11 S11 -81(8) . . . 2_655 ?
S11 C71 F11 O21 136(2) . . . 2_655 ?
S11 C71 F11 O21 -143(8) 2_655 . . 2_655 ?
S11 C71 F11 O31 26(8) 2_655 . . 2_655 ?
S11 C71 F11 O31 -55(2) . . . 2_655 ?
S11 C71 F21 S11 105(5) . . . 2_655 ?
S11 C71 F21 O11 117(4) . . . 2_655 ?
S11 C71 F21 O11 12(6) 2_655 . . 2_655 ?
S11 C71 F31 S11 -116(8) . . . 2_655 ?
S11 C71 F31 O21 -133.5(19) . . . 2_655 ?
S11 C71 F31 O21 -17(7) 2_655 . . 2_655 ?
S11 C71 F31 C71 -1.5(10) . . . 2_655 ?
S11 C71 F31 C71 115(9) 2_655 . . 2_655 ?
S11 C71 F31 F31 32.6(15) . . . 2_655 ?
S11 C71 F31 F31 149(8) 2_655 . . 2_655 ?
O11 S11 O21 C71 -90(4) . . . 2_655 ?
O11 S11 O21 F11 113(2) . . . 2_655 ?
O11 S11 O21 F31 -100.6(14) . . . 2_655 ?
O11 S11 O31 F11 -122(2) . . . 2_655 ?
O11 S11 C71 S11 -70(4) . . . 2_655 ?
O11 S11 C71 O11 -148(2) . . . 2_655 ?
O11 S11 C71 O21 0(3) . . . 2_655 ?
O11 S11 C71 C71 65(5) . . . 2_655 ?
O11 S11 C71 F11 -41(2) . . . . ?
O11 S11 C71 F21 -171.9(17) . . . . ?
O11 S11 C71 F31 100.0(15) . . . 2_655 ?
O11 S11 C71 F31 71.1(19) . . . . ?
O11 C71 F11 S11 40(7) 2_655 . . 2_655 ?
O11 C71 F11 O21 -103(2) 2_655 . . 2_655 ?
O11 C71 F11 O31 66(2) 2_655 . . 2_655 ?
O11 C71 F21 S11 -12(6) 2_655 . . 2_655 ?
O11 C71 F31 S11 110(9) 2_655 . . 2_655 ?
O11 C71 F31 O21 92(3) 2_655 . . 2_655 ?
O11 C71 F31 C71 -136(4) 2_655 . . 2_655 ?
O11 C71 F31 F31 -102(3) 2_655 . . 2_655 ?
O21 S11 O11 C71 95(4) . . . 2_655 ?
O21 S11 O11 F21 107(4) . . . 2_655 ?
O21 S11 O31 F11 -7.5(19) . . . 2_655 ?
O21 S11 C71 S11 150(4) . . . 2_655 ?
O21 S11 C71 O11 72(2) . . . 2_655 ?
O21 S11 C71 O21 -141(3) . . . 2_655 ?
O21 S11 C71 C71 -75(5) . . . 2_655 ?
O21 S11 C71 F11 179(2) . . . . ?
O21 S11 C71 F21 48(2) . . . . ?
O21 S11 C71 F31 -40.1(16) . . . 2_655 ?
O21 S11 C71 F31 -69(2) . . . . ?
O21 C71 F11 S11 143(8) 2_655 . . 2_655 ?
O21 C71 F11 O31 169(2) 2_655 . . 2_655 ?
O21 C71 F21 S11 -68(5) 2_655 . . 2_655 ?
O21 C71 F21 O11 -56(5) 2_655 . . 2_655 ?
O21 C71 F31 S11 17(7) 2_655 . . 2_655 ?
O21 C71 F31 C71 132(3) 2_655 . . 2_655 ?
O21 C71 F31 F31 166.1(18) 2_655 . . 2_655 ?
O31 S11 O11 C71 -162(5) . . . 2_655 ?
O31 S11 O11 F21 -151(4) . . . 2_655 ?
O31 S11 O21 C71 165(5) . . . 2_655 ?
O31 S11 O21 F11 7.7(17) . . . 2_655 ?
O31 S11 O21 F31 154.4(11) . . . 2_655 ?
O31 S11 C71 S11 42(4) . . . 2_655 ?
O31 S11 C71 O11 -36(2) . . . 2_655 ?
O31 S11 C71 O21 111(2) . . . 2_655 ?
O31 S11 C71 C71 177(5) . . . 2_655 ?
O31 S11 C71 F11 71.2(19) . . . . ?
O31 S11 C71 F21 -60(2) . . . . ?
O31 S11 C71 F31 -177.1(13) . . . . ?
O31 S11 C71 F31 -148.2(12) . . . 2_655 ?
C71 S11 O11 C71 -47(4) . . . 2_655 ?
C71 S11 O11 F21 12(6) 2_655 . . 2_655 ?
C71 S11 O11 F21 -36(5) . . . 2_655 ?
C71 S11 O21 C71 52(5) . . . 2_655 ?
C71 S11 O21 F11 -106(2) . . . 2_655 ?
C71 S11 O21 F11 -157(5) 2_655 . . 2_655 ?
C71 S11 O21 F31 41.2(17) . . . 2_655 ?
C71 S11 O21 F31 -11(4) 2_655 . . 2_655 ?
C71 S11 O31 F11 115.4(19) . . . 2_655 ?
C71 S11 O31 F11 123(12) 2_655 . . 2_655 ?
C71 S11 C71 S11 -135(9) 2_655 . . 2_655 ?
C71 S11 C71 O11 147(6) 2_655 . . 2_655 ?
C71 S11 C71 O21 -66(6) 2_655 . . 2_655 ?
C71 S11 C71 F11 -106(6) 2_655 . . . ?
C71 S11 C71 F21 123(5) 2_655 . . . ?
C71 S11 C71 F31 35(4) 2_655 . . 2_655 ?
C71 S11 C71 F31 6(4) 2_655 . . . ?
C71 C71 F11 S11 -96(7) 2_655 . . 2_655 ?
C71 C71 F11 O21 121(2) 2_655 . . 2_655 ?
C71 C71 F11 O31 -70(2) 2_655 . . 2_655 ?
C71 C71 F21 S11 118(5) 2_655 . . 2_655 ?
C71 C71 F21 O11 130(4) 2_655 . . 2_655 ?
C71 C71 F31 S11 -115(9) 2_655 . . 2_655 ?
C71 C71 F31 O21 -132(3) 2_655 . . 2_655 ?
C71 C71 F31 F31 34.1(19) 2_655 . . 2_655 ?
F11 S11 O11 C71 149(6) 2_655 . . 2_655 ?
F11 S11 O11 F21 160(4) 2_655 . . 2_655 ?
F11 S11 O21 C71 157(5) 2_655 . . 2_655 ?
F11 S11 O21 F31 147(2) 2_655 . . 2_655 ?
F11 S11 C71 S11 94(4) 2_655 . . 2_655 ?
F11 S11 C71 O11 17(3) 2_655 . . 2_655 ?
F11 S11 C71 O21 164(3) 2_655 . . 2_655 ?
F11 S11 C71 C71 -131(6) 2_655 . . 2_655 ?
F11 S11 C71 F11 124(3) 2_655 . . . ?
F11 S11 C71 F21 -8(3) 2_655 . . . ?
F11 S11 C71 F31 -96(2) 2_655 . . 2_655 ?
F11 S11 C71 F31 -125(2) 2_655 . . . ?
F11 C71 F21 S11 -20(4) . . . 2_655 ?
F11 C71 F21 O11 -8(5) . . . 2_655 ?
F11 C71 F31 S11 -4(6) . . . 2_655 ?
F11 C71 F31 O21 -21.3(18) . . . 2_655 ?
F11 C71 F31 C71 111(3) . . . 2_655 ?
F11 C71 F31 F31 145(2) . . . 2_655 ?
F21 S11 O11 C71 -12(6) 2_655 . . 2_655 ?
F21 S11 O21 C71 -65(4) 2_655 . . 2_655 ?
F21 S11 O21 F11 138(2) 2_655 . . 2_655 ?
F21 S11 O21 F31 -75.4(14) 2_655 . . 2_655 ?
F21 S11 O31 F11 -135(2) 2_655 . . 2_655 ?
F21 S11 C71 S11 -84(4) 2_655 . . 2_655 ?
F21 S11 C71 O11 -161(2) 2_655 . . 2_655 ?
F21 S11 C71 O21 -14(3) 2_655 . . 2_655 ?
F21 S11 C71 C71 52(5) 2_655 . . 2_655 ?
F21 S11 C71 F11 -54(2) 2_655 . . . ?
F21 S11 C71 F21 175(3) 2_655 . . . ?
F21 S11 C71 F31 86.6(13) 2_655 . . 2_655 ?
F21 S11 C71 F31 57.7(17) 2_655 . . . ?
F21 C71 F11 S11 43(7) . . . 2_655 ?
F21 C71 F11 O21 -100(3) . . . 2_655 ?
F21 C71 F11 O31 69(3) . . . 2_655 ?
F21 C71 F31 S11 131(9) . . . 2_655 ?
F21 C71 F31 O21 114(2) . . . 2_655 ?
F21 C71 F31 C71 -114(3) . . . 2_655 ?
F21 C71 F31 F31 -80(2) . . . 2_655 ?
F31 S11 O11 C71 26(4) 2_655 . . 2_655 ?
F31 S11 O11 F21 38(4) 2_655 . . 2_655 ?
F31 S11 O21 C71 11(4) 2_655 . . 2_655 ?
F31 S11 O21 F11 -147(2) 2_655 . . 2_655 ?
F31 S11 O31 F11 43(3) 2_655 . . 2_655 ?
F31 S11 C71 S11 -170(4) 2_655 . . 2_655 ?
F31 S11 C71 O11 112(2) 2_655 . . 2_655 ?
F31 S11 C71 O21 -100(3) 2_655 . . 2_655 ?
F31 S11 C71 C71 -35(4) 2_655 . . 2_655 ?
F31 S11 C71 F11 -141(2) 2_655 . . . ?
F31 S11 C71 F21 88.1(19) 2_655 . . . ?
F31 S11 C71 F31 -28.9(14) 2_655 . . . ?
F31 C71 F11 S11 -141(9) 2_655 . . 2_655 ?
F31 C71 F11 S11 174(9) . . . 2_655 ?
F31 C71 F11 O21 31(2) . . . 2_655 ?
F31 C71 F11 O21 76(3) 2_655 . . 2_655 ?
F31 C71 F11 O31 -160(2) . . . 2_655 ?
F31 C71 F11 O31 -115(3) 2_655 . . 2_655 ?
F31 C71 F21 S11 163(5) 2_655 . . 2_655 ?
F31 C71 F21 S11 -149(6) . . . 2_655 ?
F31 C71 F21 O11 175(4) 2_655 . . 2_655 ?
F31 C71 F21 O11 -137(4) . . . 2_655 ?
F31 C71 F31 S11 -149(8) 2_655 . . 2_655 ?
F31 C71 F31 O21 -166.1(18) 2_655 . . 2_655 ?
F31 C71 F31 C71 -34.1(19) 2_655 . . 2_655 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 1824923'
_audit_update_record             
;
2018-02-20 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_audit_creation_date             2017-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            stibonium
_chemical_name_systematic        ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C24 F20 Sb, Cl6 Sb'
_chemical_formula_sum            'C24 Cl6 F20 Sb2'
_chemical_formula_weight         1124.44
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   17.482(4)
_cell_length_b                   21.716(5)
_cell_length_c                   19.115(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.456(6)
_cell_angle_gamma                90
_cell_volume                     6497.(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      24.4694
_cell_measurement_theta_min      2.3172
_exptl_absorpt_coefficient_mu    2.292
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated prism/needle'
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.092
_exptl_special_details           
;
;
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_av_unetI/netI     0.0995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            159165
_diffrn_reflns_theta_full        30.66
_diffrn_reflns_theta_max         30.66
_diffrn_reflns_theta_min         1.19
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              ?
_reflns_number_gt                28751
_reflns_number_total             39702
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_collection       
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_refine_diff_density_max         1.079
_refine_diff_density_min         -1.346
_refine_ls_abs_structure_details 'Refined as an inversion twin.'
_refine_ls_abs_structure_Flack   0.143(16)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     1874
_refine_ls_number_reflns         39702
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1167
_refine_special_details          'Refined as a 2-component inversion twin.'
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   ?
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5030(6) 0.5581(4) -0.0998(5) 0.0233(19) Uani d . . . 1 . .
C C2 0.5805(7) 0.5433(4) -0.1017(6) 0.028(2) Uani d . . . 1 . .
C C3 0.5830(8) 0.5287(5) -0.1696(7) 0.037(3) Uani d . . . 1 . .
C C4 0.5070(9) 0.5278(5) -0.2393(7) 0.041(3) Uani d . . . 1 . .
C C5 0.4316(8) 0.5421(5) -0.2382(6) 0.039(3) Uani d . . . 1 . .
C C6 0.4293(6) 0.5564(4) -0.1688(6) 0.026(2) Uani d . . . 1 . .
C C7 0.4605(6) 0.4779(4) 0.0247(6) 0.0238(19) Uani d . . . 1 . .
C C8 0.5009(7) 0.3734(5) 0.0625(6) 0.030(2) Uani d . . . 1 . .
C C9 0.4157(7) 0.3586(4) 0.0399(6) 0.027(2) Uani d . . . 1 . .
C C10 0.3536(6) 0.4032(4) 0.0075(6) 0.029(2) Uani d . . . 1 . .
C C11 0.3763(6) 0.4623(4) 0.0013(6) 0.028(2) Uani d . . . 1 . .
C C12 0.3949(6) 0.6268(5) 0.0746(6) 0.027(2) Uani d . . . 1 . .
C C13 0.3442(7) 0.6698(4) 0.0882(7) 0.033(2) Uani d . . . 1 . .
C C14 0.3089(7) 0.7160(5) 0.0356(7) 0.035(2) Uani d . . . 1 . .
C C15 0.3237(6) 0.7223(5) -0.0279(7) 0.033(2) Uani d . . . 1 . .
C C16 0.3737(6) 0.6795(4) -0.0427(6) 0.025(2) Uani d . . . 1 . .
C C17 0.4082(6) 0.6304(4) 0.0082(6) 0.025(2) Uani d . . . 1 . .
C C18 0.6147(6) 0.5978(4) 0.0904(6) 0.0235(19) Uani d . . . 1 . .
C C19 0.6565(6) 0.5747(4) 0.1648(6) 0.026(2) Uani d . . . 1 . .
C C20 0.7336(6) 0.6006(5) 0.2171(6) 0.030(2) Uani d . . . 1 . .
C C21 0.7671(6) 0.6500(5) 0.1938(7) 0.034(2) Uani d . . . 1 . .
C C22 0.7233(6) 0.6749(4) 0.1201(7) 0.031(2) Uani d . . . 1 . .
C C23 0.6490(6) 0.6481(4) 0.0700(6) 0.026(2) Uani d . . . 1 . .
C C24 0.4801(6) 0.6927(4) 0.6084(6) 0.025(2) Uani d . . . 1 . .
C C25 0.5510(6) 0.7227(4) 0.6639(6) 0.028(2) Uani d . . . 1 . .
C C26 0.5580(6) 0.7369(5) 0.7366(6) 0.030(2) Uani d . . . 1 . .
C C27 0.4928(7) 0.7205(5) 0.7545(6) 0.029(2) Uani d . . . 1 . .
C C28 0.4196(6) 0.6909(4) 0.6989(6) 0.027(2) Uani d . . . 1 . .
C C29 0.4150(6) 0.6772(4) 0.6268(6) 0.0242(19) Uani d . . . 1 . .
C C30 0.5956(6) 0.6403(4) 0.5180(6) 0.025(2) Uani d . . . 1 . .
C C31 0.6503(6) 0.6099(5) 0.5853(6) 0.032(2) Uani d . . . 1 . .
C C32 0.7217(6) 0.5790(6) 0.5889(7) 0.038(3) Uani d . . . 1 . .
C C33 0.7366(6) 0.5798(6) 0.5239(7) 0.040(3) Uani d . . . 1 . .
C C34 0.6840(8) 0.6104(5) 0.4572(7) 0.036(3) Uani d . . . 1 . .
C C35 0.6124(7) 0.6407(4) 0.4544(6) 0.030(2) Uani d . . . 1 . .
C C36 0.3906(6) 0.6073(4) 0.4387(6) 0.025(2) Uani d . . . 1 . .
C C37 0.3443(6) 0.6101(5) 0.3578(6) 0.028(2) Uani d . . . 1 . .
C C38 0.2880(6) 0.5628(5) 0.3163(6) 0.033(2) Uani d . . . 1 . .
C C39 0.2804(7) 0.5116(5) 0.3576(7) 0.039(3) Uani d . . . 1 . .
C C40 0.3286(7) 0.5076(5) 0.4373(7) 0.034(2) Uani d . . . 1 . .
C C41 0.3836(6) 0.5548(5) 0.4770(6) 0.028(2) Uani d . . . 1 . .
C C42 0.4442(6) 0.7601(5) 0.4410(6) 0.027(2) Uani d . . . 1 . .
C C43 0.3598(7) 0.7761(5) 0.4061(6) 0.032(2) Uani d . . . 1 . .
C C44 0.3317(7) 0.8308(5) 0.3668(7) 0.038(3) Uani d . . . 1 . .
C C45 0.3907(8) 0.8705(5) 0.3659(7) 0.040(3) Uani d . . . 1 . .
C C46 0.4763(7) 0.8579(5) 0.4024(7) 0.035(2) Uani d . . . 1 . .
C C47 0.5025(7) 0.8024(5) 0.4390(6) 0.032(2) Uani d . . . 1 . .
C C48 0.0517(6) 0.4325(4) 0.6058(6) 0.028(2) Uani d . . . 1 . .
C C49 0.1358(7) 0.4466(5) 0.6551(7) 0.035(3) Uani d . . . 1 . .
C C50 0.1634(8) 0.4539(5) 0.7331(7) 0.039(3) Uani d . . . 1 . .
C C51 0.1069(9) 0.4488(5) 0.7634(7) 0.040(3) Uani d . . . 1 . .
C C52 0.0213(8) 0.4363(5) 0.7161(7) 0.040(3) Uani d . . . 1 . .
C C53 -0.0052(7) 0.4297(5) 0.6370(6) 0.032(2) Uani d . . . 1 . .
C C54 -0.1000(6) 0.3884(4) 0.4213(6) 0.023(2) Uani d . . . 1 . .
C C55 -0.1542(6) 0.4079(4) 0.3465(6) 0.026(2) Uani d . . . 1 . .
C C56 -0.2311(6) 0.3794(5) 0.3029(7) 0.033(2) Uani d . . . 1 . .
C C57 -0.2540(6) 0.3297(5) 0.3323(7) 0.032(2) Uani d . . . 1 . .
C C58 -0.2005(7) 0.3079(5) 0.4062(7) 0.036(2) Uani d . . . 1 . .
C C59 -0.1238(7) 0.3375(5) 0.4501(7) 0.031(2) Uani d . . . 1 . .
C C60 0.1041(6) 0.3697(5) 0.4679(6) 0.026(2) Uani d . . . 1 . .
C C61 0.1124(6) 0.3750(4) 0.3990(6) 0.027(2) Uani d . . . 1 . .
C C62 0.1607(7) 0.3344(5) 0.3806(7) 0.033(2) Uani d . . . 1 . .
C C63 0.2011(6) 0.2873(5) 0.4312(7) 0.036(3) Uani d . . . 1 . .
C C64 0.1946(7) 0.2811(5) 0.4994(7) 0.035(2) Uani d . . . 1 . .
C C65 0.1464(6) 0.3224(5) 0.5187(7) 0.032(2) Uani d . . . 1 . .
C C66 0.0254(6) 0.5180(4) 0.4550(6) 0.024(2) Uani d . . . 1 . .
C C67 -0.0447(6) 0.5554(4) 0.4420(6) 0.025(2) Uani d . . . 1 . .
C C68 -0.0443(6) 0.6176(4) 0.4276(5) 0.0227(19) Uani d . . . 1 . .
C C69 0.0281(7) 0.6433(4) 0.4263(6) 0.029(2) Uani d . . . 1 . .
C C70 0.0978(6) 0.6076(5) 0.4402(6) 0.029(2) Uani d . . . 1 . .
C C71 0.0970(6) 0.5447(5) 0.4547(6) 0.026(2) Uani d . . . 1 . .
C C72 -0.0162(6) 0.2911(4) -0.1051(6) 0.0235(19) Uani d . . . 1 . .
C C73 0.0270(6) 0.3028(4) -0.1491(7) 0.029(2) Uani d . . . 1 . .
C C74 -0.0067(7) 0.2856(5) -0.2270(6) 0.033(2) Uani d . . . 1 . .
C C75 -0.0850(7) 0.2572(5) -0.2598(6) 0.033(2) Uani d . . . 1 . .
C C76 -0.1284(6) 0.2441(5) -0.2172(6) 0.031(2) Uani d . . . 1 . .
C C77 -0.0932(6) 0.2602(4) -0.1410(6) 0.026(2) Uani d . . . 1 . .
C C78 -0.0664(6) 0.3426(4) 0.0376(7) 0.028(2) Uani d . . . 1 . .
C C79 -0.1433(7) 0.3663(5) -0.0161(8) 0.038(3) Uani d . . . 1 . .
C C80 -0.2037(7) 0.3853(5) 0.0066(9) 0.045(3) Uani d . . . 1 . .
C C81 -0.1844(8) 0.3831(5) 0.0845(11) 0.054(4) Uani d . . . 1 . .
C C82 -0.1061(8) 0.3610(5) 0.1406(8) 0.043(3) Uani d . . . 1 . .
C C83 -0.0477(7) 0.3413(5) 0.1153(7) 0.032(2) Uani d . . . 1 . .
C C84 0.0907(6) 0.2338(4) 0.0739(6) 0.025(2) Uani d . . . 1 . .
C C85 0.1730(6) 0.2201(4) 0.0866(6) 0.029(2) Uani d . . . 1 . .
C C86 0.2127(6) 0.1666(5) 0.1255(7) 0.035(2) Uani d . . . 1 . .
C C87 0.1676(7) 0.1253(5) 0.1481(7) 0.035(2) Uani d . . . 1 . .
C C88 0.0842(7) 0.1372(4) 0.1338(7) 0.032(2) Uani d . . . 1 . .
C C89 0.0464(6) 0.1916(4) 0.0957(6) 0.029(2) Uani d . . . 1 . .
C C90 0.1378(7) 0.4894(4) 0.0041(7) 0.030(2) Uani d . . . 1 . .
C C91 0.0897(6) 0.4362(4) -0.0118(6) 0.0241(19) Uani d . . . 1 . .
C C92 0.1146(6) 0.3877(4) 0.0388(6) 0.0227(19) Uani d . . . 1 . .
C C93 0.1874(6) 0.3934(4) 0.1106(6) 0.025(2) Uani d . . . 1 . .
C C94 0.2353(6) 0.4458(5) 0.1269(7) 0.031(2) Uani d . . . 1 . .
C C95 0.2102(7) 0.4932(5) 0.0732(7) 0.031(2) Uani d . . . 1 . .
C C96 0.5226(6) 0.4321(5) 0.0531(6) 0.027(2) Uani d . . . 1 . .
Cl Cl1 0.8765(2) 0.52239(13) 0.1654(2) 0.0492(8) Uani d . . . 1 . .
Cl Cl2 1.0581(2) 0.60271(13) 0.25302(18) 0.0490(8) Uani d . . . 1 . .
Cl Cl3 0.89566(19) 0.65539(13) 0.0881(2) 0.0436(7) Uani d . . . 1 . .
Cl Cl4 0.8952(2) 0.52214(13) -0.00150(18) 0.0449(7) Uani d . . . 1 . .
Cl Cl5 1.07213(17) 0.60661(11) 0.08447(16) 0.0323(5) Uani d . . . 1 . .
Cl Cl6 1.05571(16) 0.47128(11) 0.16292(16) 0.0331(5) Uani d . . . 1 . .
Cl Cl7 0.4523(2) 0.80380(19) 0.2075(3) 0.0690(11) Uani d . . . 1 . .
Cl Cl8 0.6451(2) 0.8591(2) 0.3271(2) 0.0704(12) Uani d . . . 1 . .
Cl Cl9 0.5454(3) 0.90712(14) 0.1426(2) 0.0651(10) Uani d . . . 1 . .
Cl Cl10 0.7187(2) 0.81826(19) 0.2018(3) 0.0708(12) Uani d . . . 1 . .
Cl Cl11 0.52785(19) 0.76488(13) 0.07951(18) 0.0414(7) Uani d . . . 1 . .
Cl Cl12 0.6215(4) 0.71261(18) 0.2598(3) 0.0854(15) Uani d . . . 1 . .
Cl Cl13 0.57331(19) 0.47155(13) 0.49398(17) 0.0379(6) Uani d . . . 1 . .
Cl Cl14 0.67200(17) 0.46813(12) 0.37883(17) 0.0354(6) Uani d . . . 1 . .
Cl Cl15 0.50565(19) 0.39089(13) 0.24316(17) 0.0387(6) Uani d . . . 1 . .
Cl Cl16 0.41398(18) 0.39020(13) 0.36392(19) 0.0410(7) Uani d . . . 1 . .
Cl Cl17 0.47559(17) 0.52543(12) 0.31286(17) 0.0373(6) Uani d . . . 1 . .
Cl Cl18 0.61182(18) 0.33755(12) 0.42730(17) 0.0356(6) Uani d . . . 1 . .
Cl Cl19 0.1380(2) 0.60301(14) 0.81184(18) 0.0444(7) Uani d . . . 1 . .
Cl Cl20 -0.0156(2) 0.71156(15) 0.7350(2) 0.0502(8) Uani d . . . 1 . .
Cl Cl21 0.1828(2) 0.73656(15) 0.75543(19) 0.0520(8) Uani d . . . 1 . .
Cl Cl22 0.16638(19) 0.60982(15) 0.64900(18) 0.0454(7) Uani d . . . 1 . .
Cl Cl23 0.01815(18) 0.72049(13) 0.57905(16) 0.0370(6) Uani d . . . 1 . .
Cl Cl24 -0.02595(19) 0.58450(13) 0.6343(2) 0.0486(8) Uani d . . . 1 . .
F F1 0.6527(4) 0.5428(3) -0.0343(4) 0.0405(15) Uani d . . . 1 . .
F F2 0.6568(5) 0.5145(3) -0.1700(5) 0.0531(19) Uani d . . . 1 . .
F F3 0.5111(6) 0.5135(4) -0.3034(4) 0.062(2) Uani d . . . 1 . .
F F4 0.3600(5) 0.5399(3) -0.3049(4) 0.054(2) Uani d . . . 1 . .
F F5 0.3548(4) 0.5672(3) -0.1677(4) 0.0403(15) Uani d . . . 1 . .
F F6 0.6035(3) 0.4463(3) 0.0713(4) 0.0345(14) Uani d . . . 1 . .
F F7 0.5609(4) 0.3297(3) 0.0925(4) 0.0391(15) Uani d . . . 1 . .
F F8 0.3939(4) 0.3012(3) 0.0468(4) 0.0415(16) Uani d . . . 1 . .
F F9 0.2720(4) 0.3877(3) -0.0155(4) 0.0408(16) Uani d . . . 1 . .
F F10 0.3152(3) 0.5054(3) -0.0290(4) 0.0332(14) Uani d . . . 1 . .
F F11 0.6241(4) 0.5281(3) 0.1889(4) 0.0347(14) Uani d . . . 1 . .
F F12 0.7757(4) 0.5771(3) 0.2890(4) 0.0438(16) Uani d . . . 1 . .
F F13 0.8412(4) 0.6747(3) 0.2452(4) 0.0438(16) Uani d . . . 1 . .
F F14 0.7546(4) 0.7232(3) 0.0985(4) 0.0394(16) Uani d . . . 1 . .
F F15 0.6062(4) 0.6700(3) -0.0031(4) 0.0327(13) Uani d . . . 1 . .
F F16 0.4322(4) 0.5811(3) 0.1260(4) 0.0376(15) Uani d . . . 1 . .
F F17 0.3310(5) 0.6652(3) 0.1512(5) 0.0520(19) Uani d . . . 1 . .
F F18 0.2616(4) 0.7584(3) 0.0488(5) 0.0492(18) Uani d . . . 1 . .
F F19 0.2940(4) 0.7710(3) -0.0744(4) 0.0473(18) Uani d . . . 1 . .
F F20 0.3918(4) 0.6857(3) -0.1026(4) 0.0374(14) Uani d . . . 1 . .
F F21 0.6142(4) 0.7383(3) 0.6463(4) 0.0346(14) Uani d . . . 1 . .
F F22 0.6266(4) 0.7659(3) 0.7896(4) 0.0397(15) Uani d . . . 1 . .
F F23 0.4984(4) 0.7322(3) 0.8244(4) 0.0439(16) Uani d . . . 1 . .
F F24 0.3585(4) 0.6749(3) 0.7183(4) 0.0387(15) Uani d . . . 1 . .
F F25 0.3433(3) 0.6509(3) 0.5735(3) 0.0325(13) Uani d . . . 1 . .
F F26 0.6338(4) 0.6068(3) 0.6460(4) 0.0404(15) Uani d . . . 1 . .
F F27 0.7726(4) 0.5481(4) 0.6518(4) 0.061(2) Uani d . . . 1 . .
F F28 0.8021(4) 0.5474(4) 0.5256(5) 0.063(2) Uani d . . . 1 . .
F F29 0.7001(5) 0.6117(3) 0.3952(4) 0.0483(18) Uani d . . . 1 . .
F F30 0.5570(5) 0.6689(3) 0.3883(4) 0.0454(17) Uani d . . . 1 . .
F F31 0.3546(4) 0.6575(3) 0.3177(3) 0.0345(14) Uani d . . . 1 . .
F F32 0.2453(4) 0.5660(3) 0.2390(4) 0.0454(16) Uani d . . . 1 . .
F F33 0.2283(4) 0.4661(3) 0.3184(4) 0.0522(19) Uani d . . . 1 . .
F F34 0.3205(4) 0.4587(3) 0.4741(4) 0.0448(17) Uani d . . . 1 . .
F F35 0.4309(4) 0.5506(3) 0.5531(4) 0.0375(15) Uani d . . . 1 . .
F F36 0.3034(4) 0.7367(3) 0.4134(4) 0.0395(15) Uani d . . . 1 . .
F F37 0.2482(4) 0.8439(3) 0.3331(5) 0.059(2) Uani d . . . 1 . .
F F38 0.3645(5) 0.9241(3) 0.3279(4) 0.0536(19) Uani d . . . 1 . .
F F39 0.5324(5) 0.8993(3) 0.4035(5) 0.0527(19) Uani d . . . 1 . .
F F40 0.5866(4) 0.7887(3) 0.4757(4) 0.0444(17) Uani d . . . 1 . .
F F41 0.1902(4) 0.4533(3) 0.6233(4) 0.0459(17) Uani d . . . 1 . .
F F42 0.2451(5) 0.4678(3) 0.7802(4) 0.059(2) Uani d . . . 1 . .
F F43 0.1321(5) 0.4543(3) 0.8401(4) 0.057(2) Uani d . . . 1 . .
F F44 -0.0338(5) 0.4322(4) 0.7458(4) 0.060(2) Uani d . . . 1 . .
F F45 -0.0894(4) 0.4207(3) 0.5903(4) 0.0430(16) Uani d . . . 1 . .
F F46 -0.1315(4) 0.4566(3) 0.3156(4) 0.0321(13) Uani d . . . 1 . .
F F47 -0.2832(4) 0.4002(3) 0.2313(4) 0.0432(16) Uani d . . . 1 . .
F F48 -0.3265(4) 0.3013(3) 0.2893(4) 0.0456(17) Uani d . . . 1 . .
F F49 -0.2217(4) 0.2584(3) 0.4349(5) 0.0491(19) Uani d . . . 1 . .
F F50 -0.0710(4) 0.3162(3) 0.5203(4) 0.0390(15) Uani d . . . 1 . .
F F51 0.0698(4) 0.4206(3) 0.3491(4) 0.0428(16) Uani d . . . 1 . .
F F52 0.1686(5) 0.3406(3) 0.3149(4) 0.0483(18) Uani d . . . 1 . .
F F53 0.2459(4) 0.2467(3) 0.4133(4) 0.0484(18) Uani d . . . 1 . .
F F54 0.2326(4) 0.2334(3) 0.5479(4) 0.0508(18) Uani d . . . 1 . .
F F55 0.1364(4) 0.3139(3) 0.5835(4) 0.0407(15) Uani d . . . 1 . .
F F56 -0.1125(4) 0.5298(3) 0.4453(4) 0.0298(13) Uani d . . . 1 . .
F F57 -0.1108(4) 0.6533(3) 0.4148(4) 0.0350(14) Uani d . . . 1 . .
F F58 0.0289(4) 0.7031(3) 0.4117(4) 0.0400(15) Uani d . . . 1 . .
F F59 0.1689(4) 0.6326(3) 0.4408(4) 0.0411(16) Uani d . . . 1 . .
F F60 0.1658(4) 0.5106(3) 0.4689(4) 0.0372(15) Uani d . . . 1 . .
F F61 0.1042(4) 0.3299(3) -0.1151(4) 0.0380(15) Uani d . . . 1 . .
F F62 0.0365(4) 0.2973(3) -0.2679(4) 0.0446(17) Uani d . . . 1 . .
F F63 -0.1189(4) 0.2420(3) -0.3359(4) 0.0465(17) Uani d . . . 1 . .
F F64 -0.2030(4) 0.2146(3) -0.2511(4) 0.0425(16) Uani d . . . 1 . .
F F65 -0.1351(3) 0.2465(3) -0.0988(4) 0.0315(13) Uani d . . . 1 . .
F F66 -0.1609(4) 0.3700(3) -0.0912(4) 0.0441(17) Uani d . . . 1 . .
F F67 -0.2777(4) 0.4073(4) -0.0440(6) 0.071(3) Uani d . . . 1 . .
F F68 -0.2415(5) 0.4020(4) 0.1083(6) 0.075(3) Uani d . . . 1 . .
F F69 -0.0876(6) 0.3621(3) 0.2163(5) 0.064(2) Uani d . . . 1 . .
F F70 0.0300(4) 0.3223(3) 0.1690(4) 0.0397(15) Uani d . . . 1 . .
F F71 0.2144(4) 0.2581(3) 0.0601(4) 0.0379(15) Uani d . . . 1 . .
F F72 0.2913(4) 0.1523(3) 0.1361(5) 0.0485(18) Uani d . . . 1 . .
F F73 0.2055(4) 0.0735(3) 0.1854(4) 0.0492(17) Uani d . . . 1 . .
F F74 0.0421(5) 0.0958(3) 0.1548(4) 0.0458(17) Uani d . . . 1 . .
F F75 -0.0352(4) 0.2021(3) 0.0785(4) 0.0320(13) Uani d . . . 1 . .
F F76 0.0174(4) 0.4325(3) -0.0780(3) 0.0345(13) Uani d . . . 1 . .
F F77 0.1143(5) 0.5366(3) -0.0459(4) 0.0435(16) Uani d . . . 1 . .
F F78 0.2575(4) 0.5448(3) 0.0910(4) 0.0469(17) Uani d . . . 1 . .
F F79 0.3058(4) 0.4510(3) 0.1949(4) 0.0494(18) Uani d . . . 1 . .
F F80 0.2099(4) 0.3480(3) 0.1630(4) 0.0361(14) Uani d . . . 1 . .
Sb Sb1 0.97540(4) 0.56306(3) 0.12561(4) 0.02568(14) Uani d . . . 1 . .
Sb Sb2 0.58573(5) 0.81049(3) 0.20466(4) 0.03212(15) Uani d . . . 1 . .
Sb Sb3 0.54116(4) 0.43104(3) 0.36863(4) 0.02584(14) Uani d . . . 1 . .
Sb Sb4 0.07810(4) 0.66077(3) 0.69535(4) 0.02540(14) Uani d . . . 1 . .
Sb Sb5 0.49660(4) 0.56654(3) 0.00613(4) 0.02094(12) Uani d . . . 1 . .
Sb Sb6 0.47780(4) 0.67552(3) 0.50079(4) 0.02339(14) Uani d . . . 1 . .
Sb Sb7 0.01964(4) 0.42745(3) 0.48682(4) 0.02275(13) Uani d . . . 1 . .
Sb Sb8 0.03157(4) 0.31283(3) 0.01207(4) 0.02097(12) Uani d . . . 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.408(13) ?
C1 C6 . 1.374(13) ?
C1 Sb5 . 2.085(9) ?
C2 C3 . 1.356(14) ?
C2 F1 . 1.343(12) ?
C3 C4 . 1.402(17) ?
C3 F2 . 1.329(12) ?
C4 C5 . 1.363(17) ?
C4 F3 . 1.296(13) ?
C5 C6 . 1.380(15) ?
C5 F4 . 1.330(13) ?
C6 F5 . 1.334(11) ?
C7 C11 . 1.376(13) ?
C7 C96 . 1.392(13) ?
C7 Sb5 . 2.105(9) ?
C8 C9 . 1.391(14) ?
C8 C96 . 1.364(14) ?
C8 F7 . 1.339(11) ?
C9 C10 . 1.379(14) ?
C9 F8 . 1.328(10) ?
C10 C11 . 1.364(13) ?
C10 F9 . 1.335(11) ?
C11 F10 . 1.342(11) ?
C12 C13 . 1.389(13) ?
C12 C17 . 1.392(14) ?
C12 F16 . 1.343(11) ?
C13 C14 . 1.359(16) ?
C13 F17 . 1.327(12) ?
C14 C15 . 1.358(16) ?
C14 F18 . 1.334(11) ?
C15 C16 . 1.387(13) ?
C15 F19 . 1.330(12) ?
C16 C17 . 1.388(14) ?
C16 F20 . 1.324(11) ?
C17 Sb5 . 2.089(9) ?
C18 C19 . 1.372(14) ?
C18 C23 . 1.382(13) ?
C18 Sb5 . 2.087(9) ?
C19 C20 . 1.390(14) ?
C19 F11 . 1.338(11) ?
C20 C21 . 1.387(15) ?
C20 F12 . 1.339(12) ?
C21 C22 . 1.378(16) ?
C21 F13 . 1.339(11) ?
C22 C23 . 1.354(14) ?
C22 F14 . 1.331(11) ?
C23 F15 . 1.345(11) ?
C24 C25 . 1.384(13) ?
C24 C29 . 1.374(13) ?
C24 Sb6 . 2.074(10) ?
C25 C26 . 1.374(14) ?
C25 F21 . 1.335(11) ?
C26 C27 . 1.375(15) ?
C26 F22 . 1.334(11) ?
C27 C28 . 1.402(14) ?
C27 F23 . 1.320(11) ?
C28 C29 . 1.378(14) ?
C28 F24 . 1.323(11) ?
C29 F25 . 1.341(10) ?
C30 C31 . 1.382(15) ?
C30 C35 . 1.371(14) ?
C30 Sb6 . 2.081(9) ?
C31 C32 . 1.393(14) ?
C31 F26 . 1.316(12) ?
C32 C33 . 1.377(16) ?
C32 F27 . 1.317(13) ?
C33 C34 . 1.367(17) ?
C33 F28 . 1.334(12) ?
C34 C35 . 1.394(15) ?
C34 F29 . 1.335(12) ?
C35 F30 . 1.348(13) ?
C36 C37 . 1.391(14) ?
C36 C41 . 1.389(14) ?
C36 Sb6 . 2.077(10) ?
C37 C38 . 1.399(14) ?
C37 F31 . 1.344(12) ?
C38 C39 . 1.402(17) ?
C38 F32 . 1.328(12) ?
C39 C40 . 1.376(17) ?
C39 F33 . 1.327(12) ?
C40 C41 . 1.380(14) ?
C40 F34 . 1.315(12) ?
C41 F35 . 1.317(11) ?
C42 C43 . 1.365(14) ?
C42 C47 . 1.384(14) ?
C42 Sb6 . 2.104(10) ?
C43 C44 . 1.375(15) ?
C43 F36 . 1.358(12) ?
C44 C45 . 1.351(16) ?
C44 F37 . 1.336(13) ?
C45 C46 . 1.369(17) ?
C45 F38 . 1.341(12) ?
C46 C47 . 1.366(15) ?
C46 F39 . 1.323(12) ?
C47 F40 . 1.351(12) ?
C48 C49 . 1.382(15) ?
C48 C53 . 1.370(14) ?
C48 Sb7 . 2.090(10) ?
C49 C50 . 1.357(16) ?
C49 F41 . 1.345(13) ?
C50 C51 . 1.354(17) ?
C50 F42 . 1.340(13) ?
C51 C52 . 1.388(17) ?
C51 F43 . 1.337(13) ?
C52 C53 . 1.377(15) ?
C52 F44 . 1.321(13) ?
C53 F45 . 1.353(12) ?
C54 C55 . 1.384(14) ?
C54 C59 . 1.379(14) ?
C54 Sb7 . 2.081(9) ?
C55 C56 . 1.373(14) ?
C55 F46 . 1.354(11) ?
C56 C57 . 1.358(15) ?
C56 F47 . 1.341(13) ?
C57 C58 . 1.384(16) ?
C57 F48 . 1.317(11) ?
C58 C59 . 1.384(15) ?
C58 F49 . 1.331(12) ?
C59 F50 . 1.329(12) ?
C60 C61 . 1.393(14) ?
C60 C65 . 1.378(14) ?
C60 Sb7 . 2.088(9) ?
C61 C62 . 1.371(14) ?
C61 F51 . 1.345(12) ?
C62 C63 . 1.369(16) ?
C62 F52 . 1.329(12) ?
C63 C64 . 1.364(16) ?
C63 F53 . 1.322(11) ?
C64 C65 . 1.389(14) ?
C64 F54 . 1.350(12) ?
C65 F55 . 1.339(12) ?
C66 C67 . 1.396(13) ?
C66 C71 . 1.383(13) ?
C66 Sb7 . 2.073(9) ?
C67 C68 . 1.379(13) ?
C67 F56 . 1.336(10) ?
C68 C69 . 1.392(13) ?
C68 F57 . 1.326(10) ?
C69 C70 . 1.367(14) ?
C69 F58 . 1.331(11) ?
C70 C71 . 1.395(14) ?
C70 F59 . 1.353(10) ?
C71 F60 . 1.333(10) ?
C72 C73 . 1.381(13) ?
C72 C77 . 1.383(13) ?
C72 Sb8 . 2.066(10) ?
C73 C74 . 1.386(15) ?
C73 F61 . 1.345(10) ?
C74 C75 . 1.373(15) ?
C74 F62 . 1.331(11) ?
C75 C76 . 1.368(15) ?
C75 F63 . 1.345(12) ?
C76 C77 . 1.351(15) ?
C76 F64 . 1.333(11) ?
C77 F65 . 1.343(11) ?
C78 C79 . 1.377(15) ?
C78 C83 . 1.372(15) ?
C78 Sb8 . 2.082(9) ?
C79 C80 . 1.373(15) ?
C79 F66 . 1.330(14) ?
C80 C81 . 1.37(2) ?
C80 F67 . 1.312(15) ?
C81 C82 . 1.395(19) ?
C81 F68 . 1.333(13) ?
C82 C83 . 1.378(14) ?
C82 F69 . 1.335(14) ?
C83 F70 . 1.352(13) ?
C84 C85 . 1.382(14) ?
C84 C89 . 1.378(13) ?
C84 Sb8 . 2.079(10) ?
C85 C86 . 1.386(15) ?
C85 F71 . 1.337(11) ?
C86 C87 . 1.384(16) ?
C86 F72 . 1.334(11) ?
C87 C88 . 1.383(15) ?
C87 F73 . 1.337(12) ?
C88 C89 . 1.390(15) ?
C88 F74 . 1.330(11) ?
C89 F75 . 1.334(11) ?
C90 C91 . 1.382(13) ?
C90 C95 . 1.366(16) ?
C90 F77 . 1.335(12) ?
C91 C92 . 1.363(14) ?
C91 F76 . 1.334(11) ?
C92 C93 . 1.400(14) ?
C92 Sb8 . 2.087(9) ?
C93 C94 . 1.364(13) ?
C93 F80 . 1.334(12) ?
C94 C95 . 1.379(15) ?
C94 F79 . 1.340(12) ?
C95 F78 . 1.343(11) ?
C96 F6 . 1.334(10) ?
Cl1 Sb1 . 2.350(3) ?
Cl2 Sb1 . 2.372(3) ?
Cl3 Sb1 . 2.364(3) ?
Cl4 Sb1 . 2.371(3) ?
Cl5 Sb1 . 2.357(2) ?
Cl6 Sb1 . 2.358(3) ?
Cl7 Sb2 . 2.362(3) ?
Cl8 Sb2 . 2.346(4) ?
Cl9 Sb2 . 2.358(3) ?
Cl10 Sb2 . 2.355(3) ?
Cl11 Sb2 . 2.360(3) ?
Cl12 Sb2 . 2.331(4) ?
Cl13 Sb3 . 2.373(3) ?
Cl14 Sb3 . 2.350(3) ?
Cl15 Sb3 . 2.360(3) ?
Cl16 Sb3 . 2.358(3) ?
Cl17 Sb3 . 2.359(3) ?
Cl18 Sb3 . 2.381(3) ?
Cl19 Sb4 . 2.356(3) ?
Cl20 Sb4 . 2.362(3) ?
Cl21 Sb4 . 2.347(3) ?
Cl22 Sb4 . 2.368(3) ?
Cl23 Sb4 . 2.376(3) ?
Cl24 Sb4 . 2.350(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 Sb5 . . 120.9(7) ?
C6 C1 C2 . . 118.1(9) ?
C6 C1 Sb5 . . 120.1(7) ?
C3 C2 C1 . . 121.3(10) ?
F1 C2 C1 . . 118.8(9) ?
F1 C2 C3 . . 119.9(10) ?
C2 C3 C4 . . 119.5(11) ?
F2 C3 C2 . . 120.3(11) ?
F2 C3 C4 . . 120.2(10) ?
C5 C4 C3 . . 119.7(10) ?
F3 C4 C3 . . 118.3(11) ?
F3 C4 C5 . . 122.0(11) ?
C4 C5 C6 . . 120.5(10) ?
F4 C5 C4 . . 118.7(11) ?
F4 C5 C6 . . 120.7(11) ?
C1 C6 C5 . . 120.9(10) ?
F5 C6 C1 . . 119.0(8) ?
F5 C6 C5 . . 120.1(9) ?
C11 C7 C96 . . 119.0(9) ?
C11 C7 Sb5 . . 121.8(7) ?
C96 C7 Sb5 . . 118.7(7) ?
C96 C8 C9 . . 119.7(9) ?
F7 C8 C9 . . 119.7(9) ?
F7 C8 C96 . . 120.6(9) ?
C10 C9 C8 . . 119.9(9) ?
F8 C9 C8 . . 120.1(9) ?
F8 C9 C10 . . 120.0(9) ?
C11 C10 C9 . . 119.8(9) ?
F9 C10 C9 . . 118.9(9) ?
F9 C10 C11 . . 121.3(9) ?
C10 C11 C7 . . 120.9(9) ?
F10 C11 C7 . . 120.0(8) ?
F10 C11 C10 . . 119.1(9) ?
C13 C12 C17 . . 120.8(9) ?
F16 C12 C13 . . 120.2(9) ?
F16 C12 C17 . . 119.0(8) ?
C14 C13 C12 . . 118.4(10) ?
F17 C13 C12 . . 120.2(10) ?
F17 C13 C14 . . 121.4(9) ?
C15 C14 C13 . . 122.0(9) ?
F18 C14 C13 . . 119.0(10) ?
F18 C14 C15 . . 118.8(10) ?
C14 C15 C16 . . 120.3(10) ?
F19 C15 C14 . . 120.2(9) ?
F19 C15 C16 . . 119.5(10) ?
C15 C16 C17 . . 119.2(10) ?
F20 C16 C15 . . 121.5(9) ?
F20 C16 C17 . . 119.2(8) ?
C12 C17 Sb5 . . 113.9(7) ?
C16 C17 C12 . . 119.1(8) ?
C16 C17 Sb5 . . 126.2(7) ?
C19 C18 C23 . . 118.9(9) ?
C19 C18 Sb5 . . 124.6(7) ?
C23 C18 Sb5 . . 116.4(7) ?
C18 C19 C20 . . 119.7(9) ?
F11 C19 C18 . . 121.5(9) ?
F11 C19 C20 . . 118.9(9) ?
C21 C20 C19 . . 119.7(10) ?
F12 C20 C19 . . 119.8(10) ?
F12 C20 C21 . . 120.5(9) ?
C22 C21 C20 . . 120.5(9) ?
F13 C21 C20 . . 118.9(10) ?
F13 C21 C22 . . 120.6(10) ?
C23 C22 C21 . . 118.4(9) ?
F14 C22 C21 . . 120.5(9) ?
F14 C22 C23 . . 121.1(10) ?
C22 C23 C18 . . 122.7(10) ?
F15 C23 C18 . . 117.5(9) ?
F15 C23 C22 . . 119.8(9) ?
C25 C24 Sb6 . . 117.4(7) ?
C29 C24 C25 . . 118.7(9) ?
C29 C24 Sb6 . . 123.8(7) ?
C26 C25 C24 . . 121.8(9) ?
F21 C25 C24 . . 119.0(9) ?
F21 C25 C26 . . 119.2(9) ?
C25 C26 C27 . . 118.9(9) ?
F22 C26 C25 . . 121.2(9) ?
F22 C26 C27 . . 119.9(10) ?
C26 C27 C28 . . 120.5(9) ?
F23 C27 C26 . . 120.4(10) ?
F23 C27 C28 . . 119.1(9) ?
C29 C28 C27 . . 119.0(9) ?
F24 C28 C27 . . 119.1(9) ?
F24 C28 C29 . . 121.9(9) ?
C24 C29 C28 . . 121.1(9) ?
F25 C29 C24 . . 120.7(9) ?
F25 C29 C28 . . 118.1(8) ?
C31 C30 Sb6 . . 123.2(7) ?
C35 C30 C31 . . 119.8(9) ?
C35 C30 Sb6 . . 116.4(8) ?
C30 C31 C32 . . 120.6(10) ?
F26 C31 C30 . . 120.9(9) ?
F26 C31 C32 . . 118.5(10) ?
C33 C32 C31 . . 118.4(11) ?
F27 C32 C31 . . 121.1(10) ?
F27 C32 C33 . . 120.5(10) ?
C34 C33 C32 . . 122.0(10) ?
F28 C33 C32 . . 118.5(11) ?
F28 C33 C34 . . 119.5(10) ?
C33 C34 C35 . . 119.0(10) ?
F29 C34 C33 . . 121.2(10) ?
F29 C34 C35 . . 119.8(11) ?
C30 C35 C34 . . 120.4(10) ?
F30 C35 C30 . . 119.1(9) ?
F30 C35 C34 . . 120.5(10) ?
C37 C36 Sb6 . . 121.3(7) ?
C41 C36 C37 . . 118.5(9) ?
C41 C36 Sb6 . . 119.9(7) ?
C36 C37 C38 . . 120.8(10) ?
F31 C37 C36 . . 120.5(9) ?
F31 C37 C38 . . 118.7(9) ?
C37 C38 C39 . . 118.8(10) ?
F32 C38 C37 . . 119.8(10) ?
F32 C38 C39 . . 121.3(10) ?
C40 C39 C38 . . 120.5(10) ?
F33 C39 C38 . . 119.0(11) ?
F33 C39 C40 . . 120.4(11) ?
C39 C40 C41 . . 119.7(10) ?
F34 C40 C39 . . 119.0(10) ?
F34 C40 C41 . . 121.4(10) ?
C40 C41 C36 . . 121.6(10) ?
F35 C41 C36 . . 118.7(9) ?
F35 C41 C40 . . 119.7(9) ?
C43 C42 C47 . . 117.8(10) ?
C43 C42 Sb6 . . 117.8(8) ?
C47 C42 Sb6 . . 124.3(7) ?
C42 C43 C44 . . 122.2(10) ?
F36 C43 C42 . . 117.8(9) ?
F36 C43 C44 . . 120.0(10) ?
C45 C44 C43 . . 118.0(11) ?
F37 C44 C43 . . 119.8(10) ?
F37 C44 C45 . . 122.2(10) ?
C44 C45 C46 . . 122.3(10) ?
F38 C45 C44 . . 118.9(11) ?
F38 C45 C46 . . 118.8(10) ?
C47 C46 C45 . . 118.5(10) ?
F39 C46 C45 . . 120.4(10) ?
F39 C46 C47 . . 121.0(10) ?
C46 C47 C42 . . 121.1(10) ?
F40 C47 C42 . . 119.0(9) ?
F40 C47 C46 . . 119.8(10) ?
C49 C48 Sb7 . . 116.1(8) ?
C53 C48 C49 . . 118.2(10) ?
C53 C48 Sb7 . . 125.2(8) ?
C50 C49 C48 . . 121.6(11) ?
F41 C49 C48 . . 118.0(10) ?
F41 C49 C50 . . 120.5(11) ?
C51 C50 C49 . . 119.4(12) ?
F42 C50 C49 . . 121.0(12) ?
F42 C50 C51 . . 119.6(11) ?
C50 C51 C52 . . 121.2(11) ?
F43 C51 C50 . . 121.1(12) ?
F43 C51 C52 . . 117.7(11) ?
C53 C52 C51 . . 118.2(11) ?
F44 C52 C51 . . 121.0(11) ?
F44 C52 C53 . . 120.8(12) ?
C48 C53 C52 . . 121.2(11) ?
F45 C53 C48 . . 120.5(9) ?
F45 C53 C52 . . 118.3(10) ?
C55 C54 Sb7 . . 122.6(7) ?
C59 C54 C55 . . 118.0(9) ?
C59 C54 Sb7 . . 119.2(8) ?
C56 C55 C54 . . 121.5(9) ?
F46 C55 C54 . . 119.5(9) ?
F46 C55 C56 . . 119.0(10) ?
C57 C56 C55 . . 119.8(11) ?
F47 C56 C55 . . 120.3(10) ?
F47 C56 C57 . . 119.9(10) ?
C56 C57 C58 . . 120.3(9) ?
F48 C57 C56 . . 119.6(11) ?
F48 C57 C58 . . 120.1(9) ?
C59 C58 C57 . . 119.5(10) ?
F49 C58 C57 . . 120.7(9) ?
F49 C58 C59 . . 119.8(11) ?
C54 C59 C58 . . 120.9(10) ?
F50 C59 C54 . . 119.0(9) ?
F50 C59 C58 . . 120.0(9) ?
C61 C60 Sb7 . . 119.6(7) ?
C65 C60 C61 . . 118.6(9) ?
C65 C60 Sb7 . . 121.6(7) ?
C62 C61 C60 . . 121.7(10) ?
F51 C61 C60 . . 118.3(8) ?
F51 C61 C62 . . 120.1(10) ?
C63 C62 C61 . . 118.8(10) ?
F52 C62 C61 . . 120.8(10) ?
F52 C62 C63 . . 120.4(10) ?
C64 C63 C62 . . 120.9(9) ?
F53 C63 C62 . . 119.6(11) ?
F53 C63 C64 . . 119.5(11) ?
C63 C64 C65 . . 120.5(10) ?
F54 C64 C63 . . 120.4(10) ?
F54 C64 C65 . . 119.0(10) ?
C60 C65 C64 . . 119.6(10) ?
F55 C65 C60 . . 120.3(9) ?
F55 C65 C64 . . 120.0(9) ?
C67 C66 Sb7 . . 116.8(7) ?
C71 C66 C67 . . 118.6(9) ?
C71 C66 Sb7 . . 124.1(7) ?
C68 C67 C66 . . 121.6(8) ?
F56 C67 C66 . . 118.4(8) ?
F56 C67 C68 . . 120.0(8) ?
C67 C68 C69 . . 118.7(9) ?
F57 C68 C67 . . 121.9(8) ?
F57 C68 C69 . . 119.4(8) ?
C70 C69 C68 . . 120.6(9) ?
F58 C69 C68 . . 119.3(9) ?
F58 C69 C70 . . 120.1(9) ?
C69 C70 C71 . . 120.4(9) ?
F59 C70 C69 . . 120.7(9) ?
F59 C70 C71 . . 118.8(9) ?
C66 C71 C70 . . 120.0(9) ?
F60 C71 C66 . . 120.2(9) ?
F60 C71 C70 . . 119.8(9) ?
C73 C72 C77 . . 117.6(9) ?
C73 C72 Sb8 . . 123.5(7) ?
C77 C72 Sb8 . . 118.8(7) ?
C72 C73 C74 . . 121.2(9) ?
F61 C73 C72 . . 119.3(9) ?
F61 C73 C74 . . 119.4(9) ?
C75 C74 C73 . . 118.2(9) ?
F62 C74 C73 . . 119.9(10) ?
F62 C74 C75 . . 121.9(10) ?
C76 C75 C74 . . 121.8(10) ?
F63 C75 C74 . . 118.3(10) ?
F63 C75 C76 . . 120.0(10) ?
C77 C76 C75 . . 118.8(10) ?
F64 C76 C75 . . 119.5(10) ?
F64 C76 C77 . . 121.7(10) ?
C76 C77 C72 . . 122.4(10) ?
F65 C77 C72 . . 118.7(9) ?
F65 C77 C76 . . 118.9(9) ?
C79 C78 Sb8 . . 125.0(9) ?
C83 C78 C79 . . 119.8(10) ?
C83 C78 Sb8 . . 115.1(7) ?
C80 C79 C78 . . 120.7(13) ?
F66 C79 C78 . . 120.5(9) ?
F66 C79 C80 . . 118.8(11) ?
C81 C80 C79 . . 118.7(12) ?
F67 C80 C79 . . 121.4(14) ?
F67 C80 C81 . . 119.9(11) ?
C80 C81 C82 . . 122.0(11) ?
F68 C81 C80 . . 120.0(14) ?
F68 C81 C82 . . 118.0(15) ?
C83 C82 C81 . . 117.6(12) ?
F69 C82 C81 . . 120.6(11) ?
F69 C82 C83 . . 121.7(12) ?
C78 C83 C82 . . 121.1(11) ?
F70 C83 C78 . . 120.1(8) ?
F70 C83 C82 . . 118.7(11) ?
C85 C84 Sb8 . . 119.6(7) ?
C89 C84 C85 . . 118.9(9) ?
C89 C84 Sb8 . . 121.2(7) ?
C84 C85 C86 . . 120.5(9) ?
F71 C85 C84 . . 119.8(9) ?
F71 C85 C86 . . 119.7(9) ?
C87 C86 C85 . . 119.5(9) ?
F72 C86 C85 . . 120.8(10) ?
F72 C86 C87 . . 119.6(10) ?
C88 C87 C86 . . 120.9(10) ?
F73 C87 C86 . . 119.7(10) ?
F73 C87 C88 . . 119.4(10) ?
C87 C88 C89 . . 118.3(10) ?
F74 C88 C87 . . 119.3(10) ?
F74 C88 C89 . . 122.3(10) ?
C84 C89 C88 . . 121.6(9) ?
F75 C89 C84 . . 119.6(9) ?
F75 C89 C88 . . 118.7(9) ?
C95 C90 C91 . . 118.2(10) ?
F77 C90 C91 . . 121.5(10) ?
F77 C90 C95 . . 120.3(9) ?
C92 C91 C90 . . 121.3(9) ?
F76 C91 C90 . . 119.0(9) ?
F76 C91 C92 . . 119.7(8) ?
C91 C92 C93 . . 119.4(8) ?
C91 C92 Sb8 . . 117.4(7) ?
C93 C92 Sb8 . . 122.5(7) ?
C94 C93 C92 . . 119.6(10) ?
F80 C93 C92 . . 120.4(8) ?
F80 C93 C94 . . 120.0(9) ?
C93 C94 C95 . . 119.6(9) ?
F79 C94 C93 . . 119.9(10) ?
F79 C94 C95 . . 120.6(9) ?
C90 C95 C94 . . 121.7(9) ?
F78 C95 C90 . . 119.7(10) ?
F78 C95 C94 . . 118.5(10) ?
C8 C96 C7 . . 120.4(9) ?
F6 C96 C7 . . 119.2(9) ?
F6 C96 C8 . . 120.4(9) ?
Cl1 Sb1 Cl2 . . 90.21(12) ?
Cl1 Sb1 Cl3 . . 89.86(10) ?
Cl1 Sb1 Cl4 . . 90.38(12) ?
Cl1 Sb1 Cl5 . . 178.27(10) ?
Cl1 Sb1 Cl6 . . 90.53(10) ?
Cl3 Sb1 Cl2 . . 90.63(12) ?
Cl3 Sb1 Cl4 . . 90.43(12) ?
Cl4 Sb1 Cl2 . . 178.79(13) ?
Cl5 Sb1 Cl2 . . 89.84(11) ?
Cl5 Sb1 Cl3 . . 88.41(10) ?
Cl5 Sb1 Cl4 . . 89.60(11) ?
Cl5 Sb1 Cl6 . . 91.20(9) ?
Cl6 Sb1 Cl2 . . 89.30(11) ?
Cl6 Sb1 Cl3 . . 179.60(10) ?
Cl6 Sb1 Cl4 . . 89.64(10) ?
Cl8 Sb2 Cl7 . . 90.43(14) ?
Cl8 Sb2 Cl9 . . 90.10(15) ?
Cl8 Sb2 Cl10 . . 89.32(14) ?
Cl8 Sb2 Cl11 . . 177.74(15) ?
Cl9 Sb2 Cl7 . . 89.40(16) ?
Cl9 Sb2 Cl11 . . 88.09(12) ?
Cl10 Sb2 Cl7 . . 179.42(15) ?
Cl10 Sb2 Cl9 . . 90.08(16) ?
Cl10 Sb2 Cl11 . . 89.34(12) ?
Cl11 Sb2 Cl7 . . 90.90(12) ?
Cl12 Sb2 Cl7 . . 90.13(17) ?
Cl12 Sb2 Cl8 . . 92.78(17) ?
Cl12 Sb2 Cl9 . . 177.09(17) ?
Cl12 Sb2 Cl10 . . 90.41(17) ?
Cl12 Sb2 Cl11 . . 89.04(14) ?
Cl13 Sb3 Cl18 . . 90.04(10) ?
Cl14 Sb3 Cl13 . . 90.30(10) ?
Cl14 Sb3 Cl15 . . 90.95(10) ?
Cl14 Sb3 Cl16 . . 176.95(11) ?
Cl14 Sb3 Cl17 . . 89.92(10) ?
Cl14 Sb3 Cl18 . . 88.37(10) ?
Cl15 Sb3 Cl13 . . 178.63(11) ?
Cl15 Sb3 Cl18 . . 90.58(10) ?
Cl16 Sb3 Cl13 . . 88.46(10) ?
Cl16 Sb3 Cl15 . . 90.33(11) ?
Cl16 Sb3 Cl17 . . 92.84(10) ?
Cl16 Sb3 Cl18 . . 88.85(10) ?
Cl17 Sb3 Cl13 . . 89.02(10) ?
Cl17 Sb3 Cl15 . . 90.39(10) ?
Cl17 Sb3 Cl18 . . 178.05(10) ?
Cl19 Sb4 Cl20 . . 91.43(11) ?
Cl19 Sb4 Cl22 . . 90.89(11) ?
Cl19 Sb4 Cl23 . . 179.09(11) ?
Cl20 Sb4 Cl22 . . 177.09(12) ?
Cl20 Sb4 Cl23 . . 88.03(11) ?
Cl21 Sb4 Cl19 . . 89.40(11) ?
Cl21 Sb4 Cl20 . . 90.96(13) ?
Cl21 Sb4 Cl22 . . 90.82(13) ?
Cl21 Sb4 Cl23 . . 89.88(11) ?
Cl21 Sb4 Cl24 . . 179.32(14) ?
Cl22 Sb4 Cl23 . . 89.68(11) ?
Cl24 Sb4 Cl19 . . 90.80(12) ?
Cl24 Sb4 Cl20 . . 89.69(13) ?
Cl24 Sb4 Cl22 . . 88.52(12) ?
Cl24 Sb4 Cl23 . . 89.93(11) ?
C1 Sb5 C7 . . 103.5(4) ?
C1 Sb5 C17 . . 115.9(4) ?
C1 Sb5 C18 . . 108.4(4) ?
C17 Sb5 C7 . . 108.9(4) ?
C18 Sb5 C7 . . 115.8(4) ?
C18 Sb5 C17 . . 104.8(4) ?
C24 Sb6 C30 . . 109.2(4) ?
C24 Sb6 C36 . . 112.4(4) ?
C24 Sb6 C42 . . 105.0(4) ?
C30 Sb6 C42 . . 115.1(4) ?
C36 Sb6 C30 . . 104.5(4) ?
C36 Sb6 C42 . . 110.9(4) ?
C54 Sb7 C48 . . 112.8(4) ?
C54 Sb7 C60 . . 104.4(4) ?
C60 Sb7 C48 . . 110.7(4) ?
C66 Sb7 C48 . . 104.2(4) ?
C66 Sb7 C54 . . 112.2(4) ?
C66 Sb7 C60 . . 112.9(4) ?
C72 Sb8 C78 . . 110.4(4) ?
C72 Sb8 C84 . . 106.7(4) ?
C72 Sb8 C92 . . 110.2(4) ?
C78 Sb8 C92 . . 104.8(4) ?
C84 Sb8 C78 . . 112.0(4) ?
C84 Sb8 C92 . . 112.9(4) ?

_olex2_submission_special_instructions 'No special instructions were received'

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1824920'
_audit_update_record             
;
2018-02-20 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_audit_creation_date             2016-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H26 Sb, C F3 O3 S'
_chemical_formula_sum            'C28 H26 F3 O3 S Sb'
_chemical_formula_weight         621.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4672(4)
_cell_length_b                   19.4493(8)
_cell_length_c                   11.7980(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.029(2)
_cell_angle_gamma                90
_cell_volume                     2621.17(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    110
_cell_measurement_theta_max      22.96
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0969 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.8482.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            96586
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.900
_diffrn_reflns_theta_min         2.025
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4338
_reflns_number_total             6238
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.742
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+4.2008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0885
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.32301(2) -0.74865(2) 0.25660(2) 0.01734(7) Uani 1 1 d . . . . .
C1 C 0.4401(3) -0.69472(17) 0.3730(3) 0.0204(7) Uani 1 1 d . . . . .
C2 C 0.3993(3) -0.67694(18) 0.4771(3) 0.0211(7) Uani 1 1 d . . . . .
C3 C 0.4672(3) -0.63251(18) 0.5478(3) 0.0253(8) Uani 1 1 d . . . . .
H3 H 0.4413 -0.6202 0.6175 0.030 Uiso 1 1 calc R . . . .
C4 C 0.5723(3) -0.60601(18) 0.5176(3) 0.0248(7) Uani 1 1 d . . . . .
C5 C 0.6112(3) -0.62625(18) 0.4146(3) 0.0244(7) Uani 1 1 d . . . . .
H5 H 0.6828 -0.6098 0.3948 0.029 Uiso 1 1 calc R . . . .
C6 C 0.5474(3) -0.67016(17) 0.3398(3) 0.0224(7) Uani 1 1 d . . . . .
C7 C 0.2852(3) -0.7027(2) 0.5156(3) 0.0278(8) Uani 1 1 d . . . . .
H7A H 0.2229 -0.6929 0.4582 0.042 Uiso 1 1 calc GR . . . .
H7B H 0.2699 -0.6802 0.5852 0.042 Uiso 1 1 calc GR . . . .
H7C H 0.2901 -0.7515 0.5280 0.042 Uiso 1 1 calc GR . . . .
C8 C 0.6393(3) -0.55379(19) 0.5919(3) 0.0323(9) Uani 1 1 d . . . . .
H8A H 0.6187 -0.5083 0.5654 0.048 Uiso 1 1 calc GR . . . .
H8B H 0.7217 -0.5609 0.5886 0.048 Uiso 1 1 calc GR . . . .
H8C H 0.6200 -0.5589 0.6690 0.048 Uiso 1 1 calc GR . . . .
C9 C 0.5936(3) -0.68802(19) 0.2286(3) 0.0283(8) Uani 1 1 d . . . . .
H9A H 0.6068 -0.7367 0.2253 0.042 Uiso 1 1 calc GR . . . .
H9B H 0.6659 -0.6641 0.2220 0.042 Uiso 1 1 calc GR . . . .
H9C H 0.5376 -0.6747 0.1672 0.042 Uiso 1 1 calc GR . . . .
C10 C 0.3817(3) -0.78714(18) 0.1051(3) 0.0201(7) Uani 1 1 d . . . . .
C11 C 0.4437(3) -0.84850(19) 0.1047(3) 0.0251(8) Uani 1 1 d . . . . .
H11 H 0.4655 -0.8716 0.1723 0.030 Uiso 1 1 calc R . . . .
C12 C 0.4725(3) -0.8744(2) 0.0011(3) 0.0301(8) Uani 1 1 d . . . . .
H12 H 0.5146 -0.9152 -0.0010 0.036 Uiso 1 1 calc R . . . .
C13 C 0.4390(3) -0.8401(2) -0.0986(3) 0.0287(8) Uani 1 1 d . . . . .
H13 H 0.4575 -0.8583 -0.1677 0.034 Uiso 1 1 calc R . . . .
C14 C 0.3784(3) -0.7793(2) -0.0968(3) 0.0249(7) Uani 1 1 d . . . . .
H14 H 0.3566 -0.7564 -0.1646 0.030 Uiso 1 1 calc R . . . .
C15 C 0.3497(3) -0.75199(19) 0.0047(3) 0.0216(6) Uani 1 1 d . . . . .
H15 H 0.3094 -0.7105 0.0061 0.026 Uiso 1 1 calc R . . . .
C16 C 0.1932(3) -0.67671(17) 0.2051(3) 0.0210(7) Uani 1 1 d . . . . .
C17 C 0.1997(3) -0.61027(18) 0.2477(3) 0.0250(8) Uani 1 1 d . . . . .
H17 H 0.2611 -0.5973 0.3001 0.030 Uiso 1 1 calc R . . . .
C18 C 0.1132(3) -0.56326(19) 0.2107(3) 0.0297(8) Uani 1 1 d . . . . .
H18 H 0.1156 -0.5187 0.2396 0.036 Uiso 1 1 calc R . . . .
C19 C 0.0241(3) -0.5825(2) 0.1315(3) 0.0301(8) Uani 1 1 d . . . . .
H19 H -0.0325 -0.5506 0.1059 0.036 Uiso 1 1 calc R . . . .
C20 C 0.0180(3) -0.6489(2) 0.0897(3) 0.0296(8) Uani 1 1 d . . . . .
H20 H -0.0433 -0.6617 0.0371 0.036 Uiso 1 1 calc R . . . .
C21 C 0.1026(3) -0.69634(19) 0.1257(3) 0.0240(7) Uani 1 1 d . . . . .
H21 H 0.0992 -0.7409 0.0972 0.029 Uiso 1 1 calc R . . . .
C22 C 0.2387(3) -0.83062(17) 0.3321(3) 0.0179(7) Uani 1 1 d . . . . .
C23 C 0.3004(3) -0.88818(17) 0.3694(3) 0.0204(7) Uani 1 1 d . . . . .
H23 H 0.3796 -0.8920 0.3592 0.024 Uiso 1 1 calc R . . . .
C24 C 0.2434(3) -0.94048(19) 0.4221(3) 0.0248(7) Uani 1 1 d . . . . .
H24 H 0.2846 -0.9794 0.4483 0.030 Uiso 1 1 calc R . . . .
C25 C 0.1255(3) -0.93480(19) 0.4358(3) 0.0285(8) Uani 1 1 d . . . . .
H25 H 0.0876 -0.9699 0.4714 0.034 Uiso 1 1 calc R . . . .
C26 C 0.0633(3) -0.8774(2) 0.3968(3) 0.0279(8) Uani 1 1 d . . . . .
H26 H -0.0164 -0.8741 0.4056 0.034 Uiso 1 1 calc R . . . .
C27 C 0.1197(3) -0.82487(18) 0.3450(3) 0.0234(7) Uani 1 1 d . . . . .
H27 H 0.0785 -0.7860 0.3189 0.028 Uiso 1 1 calc R . . . .
S1 S 0.20189(8) -0.59179(5) -0.16304(7) 0.02289(18) Uani 1 1 d . . . . .
F3 F 0.3689(2) -0.52428(12) -0.2544(2) 0.0431(6) Uani 1 1 d . . . . .
F1 F 0.2041(2) -0.52444(13) -0.35518(19) 0.0498(7) Uani 1 1 d . . . . .
F2 F 0.2286(2) -0.46057(11) -0.2073(2) 0.0370(5) Uani 1 1 d . . . . .
O1 O 0.2287(2) -0.65205(13) -0.2259(2) 0.0340(6) Uani 1 1 d . . . . .
O2 O 0.2700(2) -0.58348(13) -0.0560(2) 0.0281(6) Uani 1 1 d . . . . .
O3 O 0.0789(2) -0.57688(14) -0.1619(2) 0.0314(6) Uani 1 1 d . . . . .
C28 C 0.2534(3) -0.5220(2) -0.2488(3) 0.0287(8) 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 C1 2.113(3) . ?
Sb1 C10 2.102(3) . ?
Sb1 C16 2.094(3) . ?
Sb1 C22 2.103(3) . ?
C1 C2 1.396(5) . ?
C1 C6 1.407(5) . ?
C2 C3 1.391(5) . ?
C2 C7 1.508(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(5) . ?
C4 C5 1.388(5) . ?
C4 C8 1.507(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(5) . ?
C6 C9 1.498(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.390(5) . ?
C10 C15 1.389(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(5) . ?
C16 C21 1.389(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.375(4) . ?
C22 C27 1.391(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(5) . ?
C27 H27 0.9300 . ?
S1 O1 1.434(3) . ?
S1 O2 1.435(2) . ?
S1 O3 1.441(3) . ?
S1 C28 1.822(4) . ?
F3 C28 1.333(4) . ?
F1 C28 1.332(4) . ?
F2 C28 1.331(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Sb1 C1 119.80(12) . . ?
C10 Sb1 C22 106.48(13) . . ?
C16 Sb1 C1 104.60(13) . . ?
C16 Sb1 C10 105.29(13) . . ?
C16 Sb1 C22 106.73(13) . . ?
C22 Sb1 C1 112.97(12) . . ?
C2 C1 Sb1 116.9(2) . . ?
C2 C1 C6 122.0(3) . . ?
C6 C1 Sb1 120.6(2) . . ?
C1 C2 C7 123.3(3) . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 C7 118.8(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.1(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 C8 120.8(3) . . ?
C5 C4 C8 120.9(3) . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(3) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C9 123.4(3) . . ?
C5 C6 C1 117.2(3) . . ?
C5 C6 C9 119.5(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Sb1 120.7(2) . . ?
C15 C10 Sb1 118.0(2) . . ?
C15 C10 C11 121.1(3) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.4(3) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 120.4 . . ?
C14 C15 C10 119.2(3) . . ?
C14 C15 H15 120.4 . . ?
C17 C16 Sb1 120.2(2) . . ?
C17 C16 C21 120.9(3) . . ?
C21 C16 Sb1 118.8(3) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 120.4 . . ?
C20 C21 C16 119.2(3) . . ?
C20 C21 H21 120.4 . . ?
C23 C22 Sb1 120.7(2) . . ?
C23 C22 C27 120.8(3) . . ?
C27 C22 Sb1 118.5(2) . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 H27 120.3 . . ?
C26 C27 C22 119.4(3) . . ?
C26 C27 H27 120.3 . . ?
O1 S1 O2 114.97(16) . . ?
O1 S1 O3 115.07(17) . . ?
O1 S1 C28 103.14(17) . . ?
O2 S1 O3 115.24(15) . . ?
O2 S1 C28 103.10(16) . . ?
O3 S1 C28 102.75(16) . . ?
F3 C28 S1 112.0(2) . . ?
F1 C28 S1 111.4(3) . . ?
F1 C28 F3 107.1(3) . . ?
F2 C28 S1 112.0(2) . . ?
F2 C28 F3 107.1(3) . . ?
F2 C28 F1 107.0(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
Sb1 C1 C2 C3 -170.2(3) . . . . ?
Sb1 C1 C2 C7 8.9(4) . . . . ?
Sb1 C1 C6 C5 170.2(2) . . . . ?
Sb1 C1 C6 C9 -8.6(5) . . . . ?
Sb1 C10 C11 C12 175.0(3) . . . . ?
Sb1 C10 C15 C14 -174.5(2) . . . . ?
Sb1 C16 C17 C18 179.0(2) . . . . ?
Sb1 C16 C21 C20 -178.8(2) . . . . ?
Sb1 C22 C23 C24 177.9(2) . . . . ?
Sb1 C22 C27 C26 -178.5(3) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C1 C6 C5 -1.0(5) . . . . ?
C2 C1 C6 C9 -179.8(3) . . . . ?
C2 C3 C4 C5 -1.6(5) . . . . ?
C2 C3 C4 C8 175.3(3) . . . . ?
C3 C4 C5 C6 1.9(5) . . . . ?
C4 C5 C6 C1 -0.7(5) . . . . ?
C4 C5 C6 C9 178.2(3) . . . . ?
C6 C1 C2 C3 1.3(5) . . . . ?
C6 C1 C2 C7 -179.6(3) . . . . ?
C7 C2 C3 C4 -179.2(3) . . . . ?
C8 C4 C5 C6 -174.9(3) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C11 C10 C15 C14 1.2(5) . . . . ?
C11 C12 C13 C14 1.1(6) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C13 C14 C15 C10 -0.7(5) . . . . ?
C15 C10 C11 C12 -0.5(5) . . . . ?
C16 C17 C18 C19 -1.2(5) . . . . ?
C17 C16 C21 C20 -0.4(5) . . . . ?
C17 C18 C19 C20 1.4(5) . . . . ?
C18 C19 C20 C21 -1.1(5) . . . . ?
C19 C20 C21 C16 0.6(5) . . . . ?
C21 C16 C17 C18 0.8(5) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C23 C22 C27 C26 0.6(5) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C25 C26 C27 -0.7(5) . . . . ?
C25 C26 C27 C22 0.3(5) . . . . ?
C27 C22 C23 C24 -1.1(5) . . . . ?
O1 S1 C28 F3 -63.9(3) . . . . ?
O1 S1 C28 F1 56.0(3) . . . . ?
O1 S1 C28 F2 175.8(3) . . . . ?
O2 S1 C28 F3 56.1(3) . . . . ?
O2 S1 C28 F1 176.0(3) . . . . ?
O2 S1 C28 F2 -64.3(3) . . . . ?
O3 S1 C28 F3 176.2(3) . . . . ?
O3 S1 C28 F1 -63.9(3) . . . . ?
O3 S1 C28 F2 55.8(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1824921'
_audit_update_record             
;
2018-02-20 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_audit_creation_date             2016-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H25 N Sb, C F3 O3 S'
_chemical_formula_sum            'C27 H25 F3 N O3 S Sb'
_chemical_formula_weight         622.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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                   18.642(2)
_cell_length_b                   14.0067(18)
_cell_length_c                   19.752(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5157.5(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7269
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1502 before and 0.0952 after correction.
The Ratio of minimum to maximum transmission is 0.7845.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1617
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            114700
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.974
_diffrn_reflns_theta_min         2.062
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4271
_reflns_number_total             6139
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.445
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.00058(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6139
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+14.5167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1220
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C6(H6), C5(H5), C4(H4),
 C3(H3), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.31347(2) 1.75537(2) -0.36319(2) 0.02173(11) Uani 1 1 d . . . . .
N1 N 0.34649(18) 1.9034(2) -0.27635(17) 0.0245(7) Uani 1 1 d . . . . .
C21 C 0.3186(2) 1.6644(3) -0.4477(2) 0.0245(8) Uani 1 1 d . . . . .
C15 C 0.3392(2) 1.6699(3) -0.2791(2) 0.0248(8) Uani 1 1 d . . . . .
C1 C 0.3680(2) 1.8782(3) -0.3935(2) 0.0237(8) Uani 1 1 d . . . . .
C9 C 0.2054(2) 1.7962(3) -0.3605(2) 0.0244(8) Uani 1 1 d . . . . .
C22 C 0.2556(2) 1.6235(3) -0.4727(2) 0.0300(9) Uani 1 1 d . . . . .
H22 H 0.2107 1.6380 -0.4523 0.036 Uiso 1 1 calc R . . . .
C23 C 0.2590(3) 1.5618(3) -0.5271(2) 0.0330(9) Uani 1 1 d . . . . .
H23 H 0.2162 1.5340 -0.5443 0.040 Uiso 1 1 calc R . . . .
C24 C 0.3244(2) 1.5402(3) -0.5569(2) 0.0310(9) Uani 1 1 d . . . . .
H24 H 0.3265 1.4972 -0.5940 0.037 Uiso 1 1 calc R . . . .
C25 C 0.3864(2) 1.5813(3) -0.5324(2) 0.0306(9) Uani 1 1 d . . . . .
H25 H 0.4312 1.5664 -0.5528 0.037 Uiso 1 1 calc R . . . .
C26 C 0.3840(2) 1.6442(3) -0.4782(2) 0.0270(8) Uani 1 1 d . . . . .
H26 H 0.4268 1.6733 -0.4621 0.032 Uiso 1 1 calc R . . . .
C6 C 0.3906(2) 1.9043(3) -0.4576(2) 0.0285(9) Uani 1 1 d . . . . .
H6 H 0.3868 1.8610 -0.4945 0.034 Uiso 1 1 calc R . . . .
C5 C 0.4188(2) 1.9947(3) -0.4670(2) 0.0297(9) Uani 1 1 d . . . . .
H5 H 0.4331 2.0146 -0.5109 0.036 Uiso 1 1 calc R . . . .
C4 C 0.4263(2) 2.0563(3) -0.4126(2) 0.0312(9) Uani 1 1 d . . . . .
H4 H 0.4469 2.1176 -0.4195 0.037 Uiso 1 1 calc R . . . .
C3 C 0.4044(2) 2.0299(3) -0.3484(2) 0.0298(9) Uani 1 1 d . . . . .
H3 H 0.4101 2.0722 -0.3112 0.036 Uiso 1 1 calc R . . . .
C2 C 0.3737(2) 1.9401(3) -0.3393(2) 0.0243(8) Uani 1 1 d . . . . .
C16 C 0.3126(2) 1.6926(3) -0.2158(2) 0.0286(9) Uani 1 1 d . . . . .
H16 H 0.2829 1.7470 -0.2099 0.034 Uiso 1 1 calc R . . . .
C17 C 0.3298(2) 1.6351(3) -0.1609(2) 0.0341(10) Uani 1 1 d . . . . .
H17 H 0.3114 1.6498 -0.1173 0.041 Uiso 1 1 calc R . . . .
C18 C 0.3734(3) 1.5571(3) -0.1696(2) 0.0362(10) Uani 1 1 d . . . . .
H18 H 0.3858 1.5188 -0.1316 0.043 Uiso 1 1 calc R . . . .
C19 C 0.3995(3) 1.5338(3) -0.2330(2) 0.0345(10) Uani 1 1 d . . . . .
H19 H 0.4292 1.4793 -0.2386 0.041 Uiso 1 1 calc R . . . .
C20 C 0.3823(2) 1.5898(3) -0.2885(2) 0.0277(9) Uani 1 1 d . . . . .
H20 H 0.3997 1.5739 -0.3322 0.033 Uiso 1 1 calc R . . . .
C10 C 0.1812(2) 1.8550(3) -0.4128(2) 0.0308(9) Uani 1 1 d . . . . .
H10 H 0.2138 1.8783 -0.4458 0.037 Uiso 1 1 calc R . . . .
C11 C 0.1096(3) 1.8789(3) -0.4162(2) 0.0380(10) Uani 1 1 d . . . . .
H11 H 0.0929 1.9193 -0.4515 0.046 Uiso 1 1 calc R . . . .
C12 C 0.0618(3) 1.8444(3) -0.3684(2) 0.0351(10) Uani 1 1 d . . . . .
H12 H 0.0125 1.8606 -0.3714 0.042 Uiso 1 1 calc R . . . .
C13 C 0.0855(2) 1.7866(3) -0.3163(2) 0.0312(9) Uani 1 1 d . . . . .
H13 H 0.0526 1.7641 -0.2832 0.037 Uiso 1 1 calc R . . . .
C14 C 0.1577(2) 1.7612(3) -0.3126(2) 0.0265(8) Uani 1 1 d . . . . .
H14 H 0.1742 1.7203 -0.2775 0.032 Uiso 1 1 calc R . . . .
C8 C 0.4049(2) 1.8897(3) -0.2271(2) 0.0290(9) Uani 1 1 d . . . . .
H8A H 0.4425 1.8501 -0.2474 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.3861 1.8579 -0.1867 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.4249 1.9518 -0.2145 0.043 Uiso 1 1 calc GR . . . .
C7 C 0.2891(2) 1.9639(3) -0.2482(2) 0.0305(9) Uani 1 1 d . . . . .
H7A H 0.3093 2.0251 -0.2336 0.046 Uiso 1 1 calc GR . . . .
H7B H 0.2671 1.9317 -0.2094 0.046 Uiso 1 1 calc GR . . . .
H7C H 0.2525 1.9752 -0.2830 0.046 Uiso 1 1 calc GR . . . .
S1 S 0.05165(6) 1.82498(7) -0.63674(5) 0.0253(2) Uani 1 1 d . . . . .
F1 F 0.0911(2) 1.7018(2) -0.54398(17) 0.0627(10) Uani 1 1 d . . . . .
F2 F 0.17592(16) 1.7916(2) -0.57936(17) 0.0494(7) Uani 1 1 d . . . . .
F3 F 0.1372(2) 1.6771(2) -0.64139(18) 0.0613(9) Uani 1 1 d . . . . .
O2 O -0.00770(19) 1.7620(2) -0.65192(18) 0.0385(8) Uani 1 1 d . . . . .
O1 O 0.03769(17) 1.8933(2) -0.58436(17) 0.0384(8) Uani 1 1 d . . . . .
O3 O 0.08996(19) 1.8617(2) -0.69350(16) 0.0374(7) Uani 1 1 d . . . . .
C27 C 0.1169(3) 1.7452(3) -0.5985(3) 0.0395(11) 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 C21 2.102(4) . ?
Sb1 C15 2.103(4) . ?
Sb1 C1 2.086(4) . ?
Sb1 C9 2.094(4) . ?
N1 C2 1.437(5) . ?
N1 C8 1.472(5) . ?
N1 C7 1.474(5) . ?
C21 C22 1.397(6) . ?
C21 C26 1.390(6) . ?
C15 C16 1.381(6) . ?
C15 C20 1.392(6) . ?
C1 C6 1.384(6) . ?
C1 C2 1.382(6) . ?
C9 C10 1.396(6) . ?
C9 C14 1.389(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(6) . ?
C26 H26 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.384(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.383(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.393(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(6) . ?
C20 H20 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.378(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(6) . ?
C14 H14 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
S1 O2 1.447(3) . ?
S1 O1 1.433(3) . ?
S1 O3 1.425(3) . ?
S1 C27 1.817(5) . ?
F1 C27 1.326(6) . ?
F2 C27 1.332(6) . ?
F3 C27 1.330(6) . ?

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
C21 Sb1 C15 105.78(15) . . ?
C1 Sb1 C21 104.47(15) . . ?
C1 Sb1 C15 125.81(16) . . ?
C1 Sb1 C9 104.53(15) . . ?
C9 Sb1 C21 103.22(15) . . ?
C9 Sb1 C15 110.78(16) . . ?
C2 N1 C8 110.9(3) . . ?
C2 N1 C7 112.1(3) . . ?
C8 N1 C7 111.3(3) . . ?
C22 C21 Sb1 119.4(3) . . ?
C26 C21 Sb1 120.5(3) . . ?
C26 C21 C22 120.1(4) . . ?
C16 C15 Sb1 120.1(3) . . ?
C16 C15 C20 120.9(4) . . ?
C20 C15 Sb1 119.0(3) . . ?
C6 C1 Sb1 128.9(3) . . ?
C2 C1 Sb1 109.4(3) . . ?
C2 C1 C6 121.3(4) . . ?
C10 C9 Sb1 117.0(3) . . ?
C14 C9 Sb1 122.5(3) . . ?
C14 C9 C10 120.3(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 120.3 . . ?
C25 C26 C21 119.5(4) . . ?
C25 C26 H26 120.3 . . ?
C1 C6 H6 120.7 . . ?
C1 C6 C5 118.6(4) . . ?
C5 C6 H6 120.7 . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 121.0(4) . . ?
C3 C4 H4 119.5 . . ?
C4 C3 H3 120.6 . . ?
C4 C3 C2 118.7(4) . . ?
C2 C3 H3 120.6 . . ?
C1 C2 N1 114.7(3) . . ?
C1 C2 C3 119.9(4) . . ?
C3 C2 N1 125.4(4) . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(4) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 120.5 . . ?
C19 C20 C15 119.0(4) . . ?
C19 C20 H20 120.5 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(4) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(4) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 119.5(4) . . ?
C9 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 S1 C27 102.9(2) . . ?
O1 S1 O2 114.7(2) . . ?
O1 S1 C27 103.4(2) . . ?
O3 S1 O2 116.1(2) . . ?
O3 S1 O1 114.7(2) . . ?
O3 S1 C27 102.3(2) . . ?
F1 C27 S1 112.1(4) . . ?
F1 C27 F2 107.1(4) . . ?
F1 C27 F3 107.0(4) . . ?
F2 C27 S1 111.7(3) . . ?
F3 C27 S1 111.4(4) . . ?
F3 C27 F2 107.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 C21 C22 C23 -178.3(3) . . . . ?
Sb1 C21 C26 C25 177.6(3) . . . . ?
Sb1 C15 C16 C17 179.7(3) . . . . ?
Sb1 C15 C20 C19 179.7(3) . . . . ?
Sb1 C1 C6 C5 172.7(3) . . . . ?
Sb1 C1 C2 N1 4.3(4) . . . . ?
Sb1 C1 C2 C3 -176.1(3) . . . . ?
Sb1 C9 C10 C11 175.7(4) . . . . ?
Sb1 C9 C14 C13 -175.9(3) . . . . ?
C21 C22 C23 C24 0.2(7) . . . . ?
C15 C16 C17 C18 0.7(7) . . . . ?
C1 C6 C5 C4 2.1(6) . . . . ?
C9 C10 C11 C12 -0.5(7) . . . . ?
C22 C21 C26 C25 -1.7(6) . . . . ?
C22 C23 C24 C25 -0.7(7) . . . . ?
C23 C24 C25 C26 0.0(7) . . . . ?
C24 C25 C26 C21 1.2(6) . . . . ?
C26 C21 C22 C23 1.0(6) . . . . ?
C6 C1 C2 N1 178.7(4) . . . . ?
C6 C1 C2 C3 -1.7(6) . . . . ?
C6 C5 C4 C3 -1.5(7) . . . . ?
C5 C4 C3 C2 -0.7(6) . . . . ?
C4 C3 C2 N1 -178.2(4) . . . . ?
C4 C3 C2 C1 2.3(6) . . . . ?
C2 C1 C6 C5 -0.4(6) . . . . ?
C16 C15 C20 C19 -1.1(6) . . . . ?
C16 C17 C18 C19 -1.3(7) . . . . ?
C17 C18 C19 C20 0.7(7) . . . . ?
C18 C19 C20 C15 0.5(7) . . . . ?
C20 C15 C16 C17 0.5(6) . . . . ?
C10 C9 C14 C13 -1.1(6) . . . . ?
C10 C11 C12 C13 0.8(8) . . . . ?
C11 C12 C13 C14 -1.2(7) . . . . ?
C12 C13 C14 C9 1.4(7) . . . . ?
C14 C9 C10 C11 0.6(7) . . . . ?
C8 N1 C2 C1 113.3(4) . . . . ?
C8 N1 C2 C3 -66.2(5) . . . . ?
C7 N1 C2 C1 -121.5(4) . . . . ?
C7 N1 C2 C3 59.0(5) . . . . ?
O2 S1 C27 F1 -58.4(4) . . . . ?
O2 S1 C27 F2 -178.6(4) . . . . ?
O2 S1 C27 F3 61.4(4) . . . . ?
O1 S1 C27 F1 61.3(4) . . . . ?
O1 S1 C27 F2 -58.9(4) . . . . ?
O1 S1 C27 F3 -178.9(3) . . . . ?
O3 S1 C27 F1 -179.2(3) . . . . ?
O3 S1 C27 F2 60.6(4) . . . . ?
O3 S1 C27 F3 -59.4(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1824922'
_audit_update_record             
;
2018-02-20 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_audit_creation_date             2017-02-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H27 N Sb, C F3 O3 S'
_chemical_formula_sum            'C28 H27 F3 N O3 S Sb'
_chemical_formula_weight         636.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9453(7)
_cell_length_b                   11.0052(8)
_cell_length_c                   25.4792(17)
_cell_angle_alpha                90
_cell_angle_beta                 101.217(4)
_cell_angle_gamma                90
_cell_volume                     2735.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    110
_cell_measurement_theta_max      23.54
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1046 before and 0.0771 after correction.
The Ratio of minimum to maximum transmission is 0.7403.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            87657
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.696
_diffrn_reflns_theta_min         1.630
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4740
_reflns_number_total             6349
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.332
_refine_diff_density_min         -1.787
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6349
_refine_ls_number_restraints     205
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0991
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+35.9234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.2027
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C22 \\sim C23 \\sim C24 \\sim C25 \\sim C27 \\sim C26: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C16 \\sim C21 \\sim C20 \\sim C19 \\sim C18 \\sim C17: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(O5) = Uanis(O2)
4. Same fragment restrains
{S1, F1, F2, F3, O1, O2, O3, C31} sigma for 1-2: 0.02, 1-3: 0.04
as
{S2, F4, F5, F6, O4, O5, O6, C32}
5. Others
 Sof(S2)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(C32)=1-FVAR(1)
 Sof(S1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(C31)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C26(H26),
  C27(H27), C25(H25), C24(H24)
6.c Fitted hexagon refined as free rotating group:
 C23(C22,C26,C27,C25,C24)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb -0.87524(6) 1.07136(7) 0.39095(2) 0.0466(2) Uani 1 1 d . U . . .
S1 S -0.3587(12) 1.4167(14) 0.6430(5) 0.060(3) Uani 0.56(2) 1 d D U P A 1
F1 F -0.5870(18) 1.392(2) 0.5732(7) 0.109(7) Uani 0.56(2) 1 d D U P A 1
F2 F -0.4942(18) 1.5667(19) 0.5734(7) 0.105(7) Uani 0.56(2) 1 d D U P A 1
F3 F -0.5995(17) 1.5194(16) 0.6366(9) 0.107(7) Uani 0.56(2) 1 d D U P A 1
O1 O -0.403(3) 1.328(2) 0.6768(9) 0.091(8) Uani 0.56(2) 1 d D U P A 1
O2 O -0.301(3) 1.5223(19) 0.6715(11) 0.078(4) Uani 0.56(2) 1 d D U P A 1
O3 O -0.288(2) 1.375(2) 0.6032(9) 0.091(7) Uani 0.56(2) 1 d D U P A 1
C31 C -0.520(2) 1.475(2) 0.6035(9) 0.063(5) Uani 0.56(2) 1 d D U P A 1
S2 S -0.3644(13) 1.3999(14) 0.6421(5) 0.039(3) Uani 0.44(2) 1 d D U P A 2
F4 F -0.400(5) 1.497(3) 0.5461(9) 0.19(2) Uani 0.44(2) 1 d D U P A 2
F5 F -0.515(4) 1.334(2) 0.5511(12) 0.161(15) Uani 0.44(2) 1 d D U P A 2
F6 F -0.577(3) 1.502(3) 0.584(2) 0.24(3) Uani 0.44(2) 1 d D U P A 2
O4 O -0.450(3) 1.326(3) 0.6670(12) 0.077(9) Uani 0.44(2) 1 d D U P A 2
O5 O -0.334(4) 1.517(2) 0.6647(15) 0.078(4) Uani 0.44(2) 1 d D U P A 2
O6 O -0.250(2) 1.339(3) 0.6269(10) 0.065(6) Uani 0.44(2) 1 d D U P A 2
C32 C -0.468(4) 1.437(3) 0.5758(12) 0.109(11) Uani 0.44(2) 1 d D U P A 2
N1 N -1.0346(11) 1.1332(13) 0.2968(5) 0.102(4) Uani 1 1 d . U . . .
C1 C -1.0233(8) 0.9361(10) 0.3689(3) 0.0458(19) Uani 1 1 d . U . . .
C2 C -1.1267(12) 0.9484(12) 0.3239(4) 0.066(3) Uani 1 1 d . U . . .
C3 C -1.2202(12) 0.8562(13) 0.3098(4) 0.072(3) Uani 1 1 d . U . . .
H3 H -1.2888 0.8653 0.2784 0.087 Uiso 1 1 calc R . . . .
C4 C -1.2182(13) 0.7563(16) 0.3378(6) 0.094(4) Uani 1 1 d . U . . .
H4 H -1.2853 0.6949 0.3274 0.113 Uiso 1 1 calc R . . . .
C5 C -1.1190(18) 0.7421(19) 0.3818(8) 0.154(9) Uani 1 1 d . U . . .
H5 H -1.1183 0.6706 0.4027 0.185 Uiso 1 1 calc R . . . .
C6 C -1.0169(14) 0.8302(15) 0.3973(6) 0.107(6) Uani 1 1 d . U . . .
H6 H -0.9446 0.8164 0.4271 0.128 Uiso 1 1 calc R . . . .
C7 C -1.1578(16) 1.0744(19) 0.2998(8) 0.150(7) Uani 1 1 d . U . . .
H7A H -1.2153 1.0673 0.2636 0.180 Uiso 1 1 calc R . . . .
H7B H -1.2090 1.1225 0.3223 0.180 Uiso 1 1 calc R . . . .
C8 C -0.983(2) 1.068(3) 0.2538(7) 0.181(9) Uani 1 1 d . U . . .
H8A H -0.9517 0.9866 0.2664 0.271 Uiso 1 1 calc GR . . . .
H8B H -0.9070 1.1132 0.2440 0.271 Uiso 1 1 calc GR . . . .
H8C H -1.0574 1.0601 0.2224 0.271 Uiso 1 1 calc GR . . . .
C9 C -1.037(3) 1.2511(19) 0.2796(11) 0.223(12) Uani 1 1 d . U . . .
H9A H -1.0813 1.2549 0.2417 0.335 Uiso 1 1 calc GR . . . .
H9B H -0.9436 1.2822 0.2842 0.335 Uiso 1 1 calc GR . . . .
H9C H -1.0896 1.3006 0.3006 0.335 Uiso 1 1 calc GR . . . .
C10 C -0.7254(8) 1.0743(9) 0.3433(3) 0.0362(16) Uani 1 1 d . U . . .
C11 C -0.6651(9) 1.1826(10) 0.3299(4) 0.053(2) Uani 1 1 d . U . . .
H11 H -0.6901 1.2589 0.3425 0.063 Uiso 1 1 calc R . . . .
C12 C -0.5677(10) 1.1744(11) 0.2975(4) 0.057(2) Uani 1 1 d . U . . .
H12 H -0.5248 1.2463 0.2883 0.069 Uiso 1 1 calc R . . . .
C13 C -0.5323(11) 1.0628(12) 0.2785(4) 0.062(3) Uani 1 1 d . U . . .
H13 H -0.4675 1.0585 0.2557 0.075 Uiso 1 1 calc R . . . .
C14 C -0.5915(12) 0.9596(11) 0.2931(4) 0.065(3) Uani 1 1 d . U . . .
H14 H -0.5667 0.8832 0.2804 0.078 Uiso 1 1 calc R . . . .
C15 C -0.6875(10) 0.9641(9) 0.3260(3) 0.046(2) Uani 1 1 d . U . . .
H15 H -0.7264 0.8913 0.3365 0.055 Uiso 1 1 calc R . . . .
C16 C -0.7596(9) 1.0058(13) 0.4654(3) 0.065(3) Uani 1 1 d . U . B 1
C17 C -0.6855(10) 0.8987(15) 0.4665(5) 0.084(3) Uani 1 1 d . U . B 1
H17 H -0.6891 0.8515 0.4350 0.101 Uiso 1 1 calc R . . B 1
C18 C -0.6057(12) 0.863(2) 0.5150(6) 0.130(6) Uani 1 1 d . U . B 1
H18 H -0.5545 0.7894 0.5171 0.157 Uiso 1 1 calc R . . B 1
C19 C -0.6007(15) 0.932(3) 0.5597(6) 0.157(7) Uani 1 1 d . U . B 1
H19 H -0.5472 0.9053 0.5927 0.188 Uiso 1 1 calc R . . B 1
C20 C -0.6699(16) 1.039(2) 0.5584(5) 0.143(6) Uani 1 1 d . U . B 1
H20 H -0.6625 1.0877 0.5895 0.172 Uiso 1 1 calc R . . B 1
C21 C -0.7513(13) 1.0734(19) 0.5108(4) 0.106(4) Uani 1 1 d . U . B 1
H21 H -0.8029 1.1464 0.5095 0.127 Uiso 1 1 calc R . . B 1
C23 C -1.0738(12) 1.2234(8) 0.4353(7) 0.148(7) Uani 1 1 d . U . C 1
H23 H -1.1129 1.1462 0.4397 0.177 Uiso 1 1 calc R . . C 1
C22 C -0.9561(11) 1.2316(8) 0.4137(6) 0.112(5) Uani 1 1 d G U . C 1
C26 C -0.8988(11) 1.3446(9) 0.4073(7) 0.163(8) Uani 1 1 d G U . C 1
H26 H -0.8184 1.3501 0.3925 0.195 Uiso 1 1 calc R . . C 1
C27 C -0.9592(15) 1.4493(7) 0.4225(8) 0.232(10) Uani 1 1 d G U . C 1
H27 H -0.9201 1.5265 0.4182 0.278 Uiso 1 1 calc R . . C 1
C25 C -1.0769(16) 1.4412(8) 0.4441(8) 0.255(10) Uani 1 1 d G U . C 1
H25 H -1.1182 1.5128 0.4545 0.306 Uiso 1 1 calc R . . C 1
C24 C -1.1342(13) 1.3282(10) 0.4505(8) 0.215(9) Uani 1 1 d G U . C 1
H24 H -1.2146 1.3227 0.4653 0.258 Uiso 1 1 calc R . . 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 C1 2.092(10) . ?
Sb1 C10 2.097(8) . ?
Sb1 C16 2.143(10) . ?
Sb1 C22 2.067(7) . ?
S1 O1 1.427(13) . ?
S1 O2 1.429(12) . ?
S1 O3 1.420(14) . ?
S1 C31 1.834(18) . ?
F1 C31 1.29(3) . ?
F2 C31 1.32(2) . ?
F3 C31 1.36(3) . ?
S2 O4 1.415(14) . ?
S2 O5 1.422(14) . ?
S2 O6 1.437(15) . ?
S2 C32 1.843(19) . ?
F4 C32 1.29(3) . ?
F5 C32 1.33(3) . ?
F6 C32 1.36(3) . ?
N1 C7 1.401(18) . ?
N1 C8 1.48(2) . ?
N1 C9 1.37(2) . ?
C1 C2 1.389(12) . ?
C1 C6 1.368(16) . ?
C2 C3 1.376(16) . ?
C2 C7 1.52(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.309(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.35(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.40(2) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
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 1.406(13) . ?
C10 C15 1.368(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.363(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(18) . ?
C16 C21 1.363(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.36(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.36(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.38(2) . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.3900 . ?
C23 C24 1.3900 . ?
C22 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C24 H24 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
C1 Sb1 C10 113.4(3) . . ?
C1 Sb1 C16 103.1(4) . . ?
C10 Sb1 C16 101.4(3) . . ?
C22 Sb1 C1 113.0(4) . . ?
C22 Sb1 C10 120.5(4) . . ?
C22 Sb1 C16 102.1(6) . . ?
O1 S1 O2 113.0(13) . . ?
O1 S1 C31 103.5(12) . . ?
O2 S1 C31 102.4(11) . . ?
O3 S1 O1 117.4(14) . . ?
O3 S1 O2 115.0(14) . . ?
O3 S1 C31 102.9(13) . . ?
F1 C31 S1 112.2(17) . . ?
F1 C31 F2 109.2(17) . . ?
F1 C31 F3 109.3(19) . . ?
F2 C31 S1 109.8(15) . . ?
F2 C31 F3 106(2) . . ?
F3 C31 S1 109.8(14) . . ?
O4 S2 O5 116.1(16) . . ?
O4 S2 O6 115.3(14) . . ?
O4 S2 C32 105.2(15) . . ?
O5 S2 O6 114.7(16) . . ?
O5 S2 C32 102.0(14) . . ?
O6 S2 C32 100.7(13) . . ?
F4 C32 S2 113.0(19) . . ?
F4 C32 F5 109(3) . . ?
F4 C32 F6 111(3) . . ?
F5 C32 S2 109.1(18) . . ?
F5 C32 F6 108(2) . . ?
F6 C32 S2 107(2) . . ?
C7 N1 C8 104.3(18) . . ?
C9 N1 C7 119.4(16) . . ?
C9 N1 C8 102.3(18) . . ?
C2 C1 Sb1 121.5(8) . . ?
C6 C1 Sb1 120.4(7) . . ?
C6 C1 C2 118.1(11) . . ?
C1 C2 C7 118.7(11) . . ?
C3 C2 C1 119.9(12) . . ?
C3 C2 C7 119.5(11) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(12) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(14) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.7(15) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 118.8(12) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
N1 C7 C2 109.3(13) . . ?
N1 C7 H7A 109.8 . . ?
N1 C7 H7B 109.8 . . ?
C2 C7 H7A 109.8 . . ?
C2 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Sb1 122.6(7) . . ?
C15 C10 Sb1 116.4(6) . . ?
C15 C10 C11 121.0(8) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 118.0(10) . . ?
C12 C11 H11 121.0 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(10) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(9) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.3(11) . . ?
C15 C14 H14 119.4 . . ?
C10 C15 C14 119.4(9) . . ?
C10 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 Sb1 119.6(8) . . ?
C21 C16 Sb1 120.0(12) . . ?
C21 C16 C17 120.2(12) . . ?
C16 C17 H17 121.1 . . ?
C16 C17 C18 117.9(15) . . ?
C18 C17 H17 121.1 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(19) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.8(15) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 120.9 . . ?
C19 C20 C21 118.2(18) . . ?
C21 C20 H20 120.9 . . ?
C16 C21 C20 121.6(19) . . ?
C16 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C22 Sb1 117.3(5) . . ?
C26 C22 Sb1 122.6(5) . . ?
C26 C22 C23 120.0 . . ?
C22 C26 H26 120.0 . . ?
C22 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C25 C27 C26 120.0 . . ?
C25 C27 H27 120.0 . . ?
C27 C25 H25 120.0 . . ?
C27 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 C1 C2 C3 178.2(9) . . . . ?
Sb1 C1 C2 C7 -17.6(17) . . . . ?
Sb1 C1 C6 C5 179.2(15) . . . . ?
Sb1 C10 C11 C12 -179.3(6) . . . . ?
Sb1 C10 C15 C14 178.2(8) . . . . ?
Sb1 C16 C17 C18 176.5(9) . . . . ?
Sb1 C16 C21 C20 -175.1(10) . . . . ?
Sb1 C22 C26 C27 178.9(12) . . . . ?
O1 S1 C31 F1 -64(2) . . . . ?
O1 S1 C31 F2 174.4(19) . . . . ?
O1 S1 C31 F3 57.7(19) . . . . ?
O2 S1 C31 F1 178(2) . . . . ?
O2 S1 C31 F2 57(2) . . . . ?
O2 S1 C31 F3 -60.0(19) . . . . ?
O3 S1 C31 F1 59(2) . . . . ?
O3 S1 C31 F2 -63(2) . . . . ?
O3 S1 C31 F3 -179.6(17) . . . . ?
O4 S2 C32 F4 -175(3) . . . . ?
O4 S2 C32 F5 -53(3) . . . . ?
O4 S2 C32 F6 63(3) . . . . ?
O5 S2 C32 F4 64(3) . . . . ?
O5 S2 C32 F5 -175(3) . . . . ?
O5 S2 C32 F6 -58(3) . . . . ?
O6 S2 C32 F4 -55(3) . . . . ?
O6 S2 C32 F5 67(3) . . . . ?
O6 S2 C32 F6 -177(2) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C1 C2 C7 N1 45(2) . . . . ?
C2 C1 C6 C5 -4(2) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C2 C7 N1 -150.7(14) . . . . ?
C3 C4 C5 C6 -1(3) . . . . ?
C4 C5 C6 C1 4(3) . . . . ?
C6 C1 C2 C3 1.0(17) . . . . ?
C6 C1 C2 C7 165.2(15) . . . . ?
C7 C2 C3 C4 -162.5(16) . . . . ?
C8 N1 C7 C2 71.1(17) . . . . ?
C9 N1 C7 C2 -175.7(19) . . . . ?
C10 C11 C12 C13 0.8(14) . . . . ?
C11 C10 C15 C14 -2.3(13) . . . . ?
C11 C12 C13 C14 -1.7(15) . . . . ?
C12 C13 C14 C15 0.6(17) . . . . ?
C13 C14 C15 C10 1.4(17) . . . . ?
C15 C10 C11 C12 1.3(13) . . . . ?
C16 C17 C18 C19 -0.6(19) . . . . ?
C17 C16 C21 C20 0.2(19) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C18 C19 C20 C21 3(3) . . . . ?
C19 C20 C21 C16 -2(2) . . . . ?
C21 C16 C17 C18 1.1(16) . . . . ?
C23 C22 C26 C27 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 C26 C27 C25 0.0 . . . . ?
C26 C27 C25 C24 0.0 . . . . ?
C27 C25 C24 C23 0.0 . . . . ?
C24 C23 C22 Sb1 -178.9(11) . . . . ?
C24 C23 C22 C26 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
