# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2051833'
loop_
_audit_author_name
_audit_author_address
'Madan Ambhore'
;Indian institute of science education and research,pune
India
;
_audit_update_record             
;
2022-06-21 deposited with the CCDC.	2022-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H26 F20 O4 S4, 4 (C H CL3)'
_chemical_formula_sum            'C78 H30 Cl12 F20 O4 S4'
_chemical_formula_weight         1964.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   25.994(3)
_cell_length_b                   28.344(4)
_cell_length_c                   11.9777(15)
_cell_angle_alpha                90
_cell_angle_beta                 113.851(3)
_cell_angle_gamma                90
_cell_volume                     8071.2(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9859
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.98

_exptl_crystal_description       PLATE
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             3912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    0.612
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0682
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_process_details   'SADABS(Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              micro-focus
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'D8 VENTURE APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS-Photon 100'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            107896
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.320
_diffrn_reflns_theta_max         28.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10144
_reflns_number_gt                6320
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0593P)²+8.6178P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10144
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1383
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.40126(3) 0.66640(2) 0.83648(6) 0.02482(16) Uani 1 1 d . . . . .
S2 S 0.59263(2) 0.72256(2) 0.92305(6) 0.02075(14) Uani 1 1 d . . . . .
F1 F 0.21359(6) 0.57166(5) 0.63304(13) 0.0309(4) Uani 1 1 d . . . . .
F2 F 0.16053(6) 0.49813(5) 0.68086(15) 0.0385(4) Uani 1 1 d . . . . .
F3 F 0.18836(7) 0.46992(6) 0.91392(16) 0.0450(5) Uani 1 1 d . . . . .
F4 F 0.27208(7) 0.51495(6) 1.10055(15) 0.0432(4) Uani 1 1 d . . . . .
F5 F 0.32782(6) 0.58656(5) 1.05346(13) 0.0334(4) Uani 1 1 d . . . . .
F6 F 0.41239(6) 0.84978(5) 0.38478(13) 0.0293(3) Uani 1 1 d . . . . .
F7 F 0.44070(7) 0.93742(6) 0.35439(17) 0.0456(4) Uani 1 1 d . . . . .
F8 F 0.45169(7) 1.00494(5) 0.52482(19) 0.0494(5) Uani 1 1 d . . . . .
F9 F 0.43745(7) 0.98137(6) 0.73049(18) 0.0478(5) Uani 1 1 d . . . . .
F10 F 0.40988(7) 0.89319(6) 0.76331(15) 0.0420(4) Uani 1 1 d . . . . .
O1 O 0.29509(7) 0.69715(6) 0.72121(15) 0.0211(4) Uani 1 1 d . . . . .
O2 O 0.32764(7) 0.77085(6) 0.63579(15) 0.0206(4) Uani 1 1 d . . . . .
C1 C 0.52694(10) 0.70382(9) 0.9158(2) 0.0214(5) Uani 1 1 d . . . . .
C2 C 0.51739(10) 0.65555(9) 0.9277(2) 0.0209(5) Uani 1 1 d . . . . .
C3 C 0.56751(10) 0.62367(9) 0.9766(2) 0.0242(6) Uani 1 1 d . . . . .
C4 C 0.57761(13) 0.58918(11) 0.9068(3) 0.0407(7) Uani 1 1 d . . . . .
H4 H 0.5524 0.5855 0.8237 0.049 Uiso 1 1 calc R U . . .
C5 C 0.62432(14) 0.55966(13) 0.9567(3) 0.0526(9) Uani 1 1 d . . . . .
H5 H 0.6313 0.5364 0.9075 0.063 Uiso 1 1 calc R U . . .
C6 C 0.66029(12) 0.56451(11) 1.0778(3) 0.0414(8) Uani 1 1 d . . . . .
H6 H 0.6917 0.5441 1.1126 0.050 Uiso 1 1 calc R U . . .
C7 C 0.65098(13) 0.59831(12) 1.1474(3) 0.0450(8) Uani 1 1 d . . . . .
H7 H 0.6760 0.6016 1.2307 0.054 Uiso 1 1 calc R U . . .
C8 C 0.60513(12) 0.62802(11) 1.0976(3) 0.0366(7) Uani 1 1 d . . . . .
H8 H 0.5993 0.6518 1.1470 0.044 Uiso 1 1 calc R U . . .
C9 C 0.46445(10) 0.63536(9) 0.9037(2) 0.0227(5) Uani 1 1 d . . . . .
C10 C 0.45278(10) 0.58864(9) 0.9253(2) 0.0267(6) Uani 1 1 d . . . . .
H10 H 0.4813 0.5654 0.9586 0.032 Uiso 1 1 calc R U . . .
C11 C 0.39672(11) 0.57938(9) 0.8943(2) 0.0266(6) Uani 1 1 d . . . . .
H11 H 0.3831 0.5493 0.9045 0.032 Uiso 1 1 calc R U . . .
C12 C 0.36106(10) 0.61868(9) 0.8457(2) 0.0224(5) Uani 1 1 d . . . . .
C13 C 0.30285(10) 0.62196(8) 0.8138(2) 0.0203(5) Uani 1 1 d . . . . .
C15 C 0.22919(10) 0.55816(9) 0.7495(2) 0.0215(5) Uani 1 1 d . . . . .
C16 C 0.20115(10) 0.52082(9) 0.7729(3) 0.0266(6) Uani 1 1 d . . . . .
C17 C 0.21540(10) 0.50625(9) 0.8908(3) 0.0296(6) Uani 1 1 d . . . . .
C18 C 0.25821(11) 0.52898(10) 0.9844(2) 0.0288(6) Uani 1 1 d . . . . .
C19 C 0.28652(10) 0.56529(9) 0.9590(2) 0.0254(6) Uani 1 1 d . . . . .
C20 C 0.27300(10) 0.58146(8) 0.8412(2) 0.0197(5) Uani 1 1 d . . . . .
C21 C 0.27020(10) 0.66167(9) 0.7608(2) 0.0212(5) Uani 1 1 d . . . . .
C22 C 0.21581(10) 0.67588(9) 0.7416(2) 0.0246(6) Uani 1 1 d . . . . .
H22 H 0.1893 0.6581 0.7602 0.030 Uiso 1 1 calc R U . . .
C23 C 0.20770(10) 0.72071(9) 0.6906(2) 0.0246(6) Uani 1 1 d . . . . .
H23 H 0.1746 0.7393 0.6680 0.030 Uiso 1 1 calc R U . . .
C24 C 0.25672(10) 0.73350(9) 0.6785(2) 0.0214(5) Uani 1 1 d . . . . .
C25 C 0.27486(10) 0.77333(9) 0.6370(2) 0.0210(5) Uani 1 1 d . . . . .
C26 C 0.25296(10) 0.81802(9) 0.5989(2) 0.0236(6) Uani 1 1 d . . . . .
H26 H 0.2169 0.8290 0.5896 0.028 Uiso 1 1 calc R U . . .
C27 C 0.29305(10) 0.84361(9) 0.5768(2) 0.0235(6) Uani 1 1 d . . . . .
H27 H 0.2898 0.8756 0.5511 0.028 Uiso 1 1 calc R U . . .
C28 C 0.33918(10) 0.81429(8) 0.5989(2) 0.0198(5) Uani 1 1 d . . . . .
C29 C 0.39124(10) 0.81952(8) 0.5893(2) 0.0204(5) Uani 1 1 d . . . . .
C30 C 0.40863(10) 0.86808(8) 0.5735(2) 0.0223(5) Uani 1 1 d . . . . .
C31 C 0.41836(10) 0.88150(9) 0.4725(2) 0.0240(6) Uani 1 1 d . . . . .
C32 C 0.43321(11) 0.92643(10) 0.4556(3) 0.0313(6) Uani 1 1 d . . . . .
C33 C 0.43920(11) 0.96052(9) 0.5422(3) 0.0336(7) Uani 1 1 d . . . . .
C34 C 0.43098(11) 0.94878(9) 0.6447(3) 0.0329(7) Uani 1 1 d . . . . .
C35 C 0.41617(11) 0.90346(9) 0.6602(3) 0.0274(6) Uani 1 1 d . . . . .
C36 C 0.42667(10) 0.78199(9) 0.5911(2) 0.0216(5) Uani 1 1 d . . . . .
C37 C 0.48266(10) 0.78582(9) 0.6025(2) 0.0234(6) Uani 1 1 d . . . . .
H37 H 0.5013 0.8153 0.6108 0.028 Uiso 1 1 calc R U . . .
C38 C 0.50799(10) 0.74363(9) 0.6005(2) 0.0250(6) Uani 1 1 d . . . . .
H38 H 0.5459 0.7414 0.6093 0.030 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C12 1.740(2) . ?
S1 C9 1.747(2) . ?
S2 C36 1.746(3) 2_656 ?
S2 C1 1.757(2) . ?
F1 C15 1.342(3) . ?
F2 C16 1.343(3) . ?
F3 C17 1.337(3) . ?
F4 C18 1.348(3) . ?
F5 C19 1.347(3) . ?
F6 C31 1.343(3) . ?
F7 C32 1.340(3) . ?
F8 C33 1.337(3) . ?
F9 C34 1.341(3) . ?
F10 C35 1.341(3) . ?
O1 C21 1.379(3) . ?
O1 C24 1.380(3) . ?
O2 C25 1.380(3) . ?
O2 C28 1.381(3) . ?
C1 C2 1.408(3) . ?
C1 C38 1.412(3) 2_656 ?
C2 C9 1.409(3) . ?
C2 C3 1.497(3) . ?
C3 C4 1.378(4) . ?
C3 C8 1.387(4) . ?
C4 C5 1.395(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.354(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.406(4) . ?
C10 C11 1.376(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.415(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.406(3) . ?
C13 C21 1.398(3) . ?
C13 C20 1.495(3) . ?
C15 C16 1.377(4) . ?
C15 C20 1.388(3) . ?
C16 C17 1.370(4) . ?
C17 C18 1.379(4) . ?
C18 C19 1.369(4) . ?
C19 C20 1.386(4) . ?
C21 C22 1.397(3) . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(3) . ?
C25 C26 1.388(3) . ?
C26 C27 1.380(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.412(3) . ?
C29 C36 1.401(3) . ?
C29 C30 1.485(3) . ?
C30 C31 1.385(4) . ?
C30 C35 1.400(4) . ?
C31 C32 1.370(4) . ?
C32 C33 1.379(4) . ?
C33 C34 1.370(4) . ?
C34 C35 1.375(4) . ?
C36 C37 1.410(3) . ?
C36 S2 1.746(3) 2_656 ?
C37 C38 1.370(3) . ?
C37 H37 0.9500 . ?
C38 C1 1.411(3) 2_656 ?
C38 H38 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
C12 S1 C9 93.21(12) . . ?
C36 S2 C1 92.95(12) 2_656 . ?
C21 O1 C24 107.59(18) . . ?
C25 O2 C28 107.67(17) . . ?
C2 C1 C38 131.4(2) . 2_656 ?
C2 C1 S2 119.76(18) . . ?
C38 C1 S2 108.85(18) 2_656 . ?
C1 C2 C9 124.9(2) . . ?
C1 C2 C3 117.7(2) . . ?
C9 C2 C3 117.3(2) . . ?
C4 C3 C8 118.0(3) . . ?
C4 C3 C2 122.7(2) . . ?
C8 C3 C2 119.3(2) . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C3 121.1(3) . . ?
C7 C8 H8 119.4 . . ?
C3 C8 H8 119.4 . . ?
C10 C9 C2 127.7(2) . . ?
C10 C9 S1 109.07(18) . . ?
C2 C9 S1 123.25(19) . . ?
C11 C10 C9 114.4(2) . . ?
C11 C10 H10 122.8 . . ?
C9 C10 H10 122.8 . . ?
C10 C11 C12 114.0(2) . . ?
C10 C11 H11 123.0 . . ?
C12 C11 H11 123.0 . . ?
C13 C12 C11 128.2(2) . . ?
C13 C12 S1 122.64(19) . . ?
C11 C12 S1 109.14(18) . . ?
C21 C13 C12 124.4(2) . . ?
C21 C13 C20 116.4(2) . . ?
C12 C13 C20 119.1(2) . . ?
F1 C15 C16 117.9(2) . . ?
F1 C15 C20 119.6(2) . . ?
C16 C15 C20 122.5(2) . . ?
F2 C16 C17 119.8(2) . . ?
F2 C16 C15 120.4(2) . . ?
C17 C16 C15 119.8(2) . . ?
F3 C17 C16 120.0(2) . . ?
F3 C17 C18 120.7(2) . . ?
C16 C17 C18 119.3(2) . . ?
F4 C18 C19 120.5(2) . . ?
F4 C18 C17 119.5(2) . . ?
C19 C18 C17 120.0(2) . . ?
F5 C19 C18 117.8(2) . . ?
F5 C19 C20 119.7(2) . . ?
C18 C19 C20 122.5(2) . . ?
C19 C20 C15 115.9(2) . . ?
C19 C20 C13 122.5(2) . . ?
C15 C20 C13 121.6(2) . . ?
O1 C21 C22 108.5(2) . . ?
O1 C21 C13 117.4(2) . . ?
C22 C21 C13 134.0(2) . . ?
C23 C22 C21 107.4(2) . . ?
C23 C22 H22 126.3 . . ?
C21 C22 H22 126.3 . . ?
C24 C23 C22 107.6(2) . . ?
C24 C23 H23 126.2 . . ?
C22 C23 H23 126.2 . . ?
O1 C24 C23 108.9(2) . . ?
O1 C24 C25 116.1(2) . . ?
C23 C24 C25 135.1(2) . . ?
O2 C25 C26 108.7(2) . . ?
O2 C25 C24 116.4(2) . . ?
C26 C25 C24 134.8(2) . . ?
C27 C26 C25 107.6(2) . . ?
C27 C26 H26 126.2 . . ?
C25 C26 H26 126.2 . . ?
C26 C27 C28 108.0(2) . . ?
C26 C27 H27 126.0 . . ?
C28 C27 H27 126.0 . . ?
O2 C28 C27 108.1(2) . . ?
O2 C28 C29 117.3(2) . . ?
C27 C28 C29 134.5(2) . . ?
C36 C29 C28 124.4(2) . . ?
C36 C29 C30 118.3(2) . . ?
C28 C29 C30 117.3(2) . . ?
C31 C30 C35 115.6(2) . . ?
C31 C30 C29 122.6(2) . . ?
C35 C30 C29 121.9(2) . . ?
F6 C31 C32 117.2(2) . . ?
F6 C31 C30 119.7(2) . . ?
C32 C31 C30 123.1(2) . . ?
F7 C32 C31 120.2(3) . . ?
F7 C32 C33 120.3(2) . . ?
C31 C32 C33 119.6(3) . . ?
F8 C33 C34 120.3(3) . . ?
F8 C33 C32 120.2(3) . . ?
C34 C33 C32 119.5(2) . . ?
F9 C34 C33 120.2(2) . . ?
F9 C34 C35 119.7(3) . . ?
C33 C34 C35 120.1(3) . . ?
F10 C35 C34 118.2(2) . . ?
F10 C35 C30 119.7(2) . . ?
C34 C35 C30 122.1(3) . . ?
C29 C36 C37 126.1(2) . . ?
C29 C36 S2 124.71(19) . 2_656 ?
C37 C36 S2 109.17(18) . 2_656 ?
C38 C37 C36 114.6(2) . . ?
C38 C37 H37 122.7 . . ?
C36 C37 H37 122.7 . . ?
C37 C38 C1 114.4(2) . 2_656 ?
C37 C38 H38 122.8 . . ?
C1 C38 H38 122.8 2_656 . ?

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
C36 S2 C1 C2 -177.6(2) 2_656 . . . ?
C36 S2 C1 C38 1.6(2) 2_656 . . 2_656 ?
C38 C1 C2 C9 12.0(4) 2_656 . . . ?
S2 C1 C2 C9 -169.0(2) . . . . ?
C38 C1 C2 C3 -164.1(3) 2_656 . . . ?
S2 C1 C2 C3 14.9(3) . . . . ?
C1 C2 C3 C4 -113.1(3) . . . . ?
C9 C2 C3 C4 70.6(3) . . . . ?
C1 C2 C3 C8 68.1(3) . . . . ?
C9 C2 C3 C8 -108.2(3) . . . . ?
C8 C3 C4 C5 -0.1(5) . . . . ?
C2 C3 C4 C5 -178.8(3) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C4 C5 C6 C7 -1.3(5) . . . . ?
C5 C6 C7 C8 0.4(5) . . . . ?
C6 C7 C8 C3 0.7(5) . . . . ?
C4 C3 C8 C7 -0.9(4) . . . . ?
C2 C3 C8 C7 178.0(3) . . . . ?
C1 C2 C9 C10 -173.0(3) . . . . ?
C3 C2 C9 C10 3.1(4) . . . . ?
C1 C2 C9 S1 8.6(4) . . . . ?
C3 C2 C9 S1 -175.31(19) . . . . ?
C12 S1 C9 C10 3.1(2) . . . . ?
C12 S1 C9 C2 -178.2(2) . . . . ?
C2 C9 C10 C11 178.9(3) . . . . ?
S1 C9 C10 C11 -2.5(3) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C10 C11 C12 C13 -174.9(3) . . . . ?
C10 C11 C12 S1 2.1(3) . . . . ?
C9 S1 C12 C13 174.2(2) . . . . ?
C9 S1 C12 C11 -3.0(2) . . . . ?
C11 C12 C13 C21 -176.9(3) . . . . ?
S1 C12 C13 C21 6.5(4) . . . . ?
C11 C12 C13 C20 5.4(4) . . . . ?
S1 C12 C13 C20 -171.23(18) . . . . ?
F1 C15 C16 F2 1.7(4) . . . . ?
C20 C15 C16 F2 -177.3(2) . . . . ?
F1 C15 C16 C17 -179.3(2) . . . . ?
C20 C15 C16 C17 1.7(4) . . . . ?
F2 C16 C17 F3 -0.9(4) . . . . ?
C15 C16 C17 F3 -179.8(2) . . . . ?
F2 C16 C17 C18 178.2(2) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
F3 C17 C18 F4 -1.3(4) . . . . ?
C16 C17 C18 F4 179.5(2) . . . . ?
F3 C17 C18 C19 178.2(2) . . . . ?
C16 C17 C18 C19 -0.9(4) . . . . ?
F4 C18 C19 F5 -0.8(4) . . . . ?
C17 C18 C19 F5 179.7(2) . . . . ?
F4 C18 C19 C20 -178.8(2) . . . . ?
C17 C18 C19 C20 1.7(4) . . . . ?
F5 C19 C20 C15 -178.7(2) . . . . ?
C18 C19 C20 C15 -0.8(4) . . . . ?
F5 C19 C20 C13 0.3(4) . . . . ?
C18 C19 C20 C13 178.3(2) . . . . ?
F1 C15 C20 C19 -179.9(2) . . . . ?
C16 C15 C20 C19 -0.9(4) . . . . ?
F1 C15 C20 C13 1.0(3) . . . . ?
C16 C15 C20 C13 -180.0(2) . . . . ?
C21 C13 C20 C19 -117.3(3) . . . . ?
C12 C13 C20 C19 60.5(3) . . . . ?
C21 C13 C20 C15 61.7(3) . . . . ?
C12 C13 C20 C15 -120.5(3) . . . . ?
C24 O1 C21 C22 0.5(3) . . . . ?
C24 O1 C21 C13 -176.9(2) . . . . ?
C12 C13 C21 O1 9.8(4) . . . . ?
C20 C13 C21 O1 -172.4(2) . . . . ?
C12 C13 C21 C22 -166.7(3) . . . . ?
C20 C13 C21 C22 11.1(4) . . . . ?
O1 C21 C22 C23 -0.4(3) . . . . ?
C13 C21 C22 C23 176.3(3) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C21 O1 C24 C23 -0.4(3) . . . . ?
C21 O1 C24 C25 178.5(2) . . . . ?
C22 C23 C24 O1 0.1(3) . . . . ?
C22 C23 C24 C25 -178.5(3) . . . . ?
C28 O2 C25 C26 1.0(3) . . . . ?
C28 O2 C25 C24 -176.6(2) . . . . ?
O1 C24 C25 O2 4.1(3) . . . . ?
C23 C24 C25 O2 -177.4(3) . . . . ?
O1 C24 C25 C26 -172.8(3) . . . . ?
C23 C24 C25 C26 5.7(5) . . . . ?
O2 C25 C26 C27 -1.4(3) . . . . ?
C24 C25 C26 C27 175.6(3) . . . . ?
C25 C26 C27 C28 1.3(3) . . . . ?
C25 O2 C28 C27 -0.2(3) . . . . ?
C25 O2 C28 C29 -179.1(2) . . . . ?
C26 C27 C28 O2 -0.6(3) . . . . ?
C26 C27 C28 C29 177.9(3) . . . . ?
O2 C28 C29 C36 13.0(4) . . . . ?
C27 C28 C29 C36 -165.4(3) . . . . ?
O2 C28 C29 C30 -168.4(2) . . . . ?
C27 C28 C29 C30 13.2(4) . . . . ?
C36 C29 C30 C31 58.8(3) . . . . ?
C28 C29 C30 C31 -119.8(3) . . . . ?
C36 C29 C30 C35 -121.3(3) . . . . ?
C28 C29 C30 C35 60.0(3) . . . . ?
C35 C30 C31 F6 179.7(2) . . . . ?
C29 C30 C31 F6 -0.4(3) . . . . ?
C35 C30 C31 C32 -1.4(4) . . . . ?
C29 C30 C31 C32 178.5(2) . . . . ?
F6 C31 C32 F7 0.6(4) . . . . ?
C30 C31 C32 F7 -178.4(2) . . . . ?
F6 C31 C32 C33 179.2(2) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
F7 C32 C33 F8 1.0(4) . . . . ?
C31 C32 C33 F8 -177.6(2) . . . . ?
F7 C32 C33 C34 179.5(2) . . . . ?
C31 C32 C33 C34 0.9(4) . . . . ?
F8 C33 C34 F9 -2.5(4) . . . . ?
C32 C33 C34 F9 179.0(2) . . . . ?
F8 C33 C34 C35 177.7(2) . . . . ?
C32 C33 C34 C35 -0.8(4) . . . . ?
F9 C34 C35 F10 -1.5(4) . . . . ?
C33 C34 C35 F10 178.4(2) . . . . ?
F9 C34 C35 C30 179.7(2) . . . . ?
C33 C34 C35 C30 -0.4(4) . . . . ?
C31 C30 C35 F10 -177.3(2) . . . . ?
C29 C30 C35 F10 2.8(4) . . . . ?
C31 C30 C35 C34 1.5(4) . . . . ?
C29 C30 C35 C34 -178.4(2) . . . . ?
C28 C29 C36 C37 -168.6(3) . . . . ?
C30 C29 C36 C37 12.9(4) . . . . ?
C28 C29 C36 S2 12.5(4) . . . 2_656 ?
C30 C29 C36 S2 -166.07(19) . . . 2_656 ?
C29 C36 C37 C38 -179.4(2) . . . . ?
S2 C36 C37 C38 -0.3(3) 2_656 . . . ?
C36 C37 C38 C1 1.6(3) . . . 2_656 ?

# SQUEEZE RESULTS (Version = 171020)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.659 0.250 -0.091 1327 445 ' '
2 0.159 0.750 -0.091 1327 445 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
PLATON/SQUEEZE was used to correct the diffraction data for the 
contribution from disordered lattice solvent (chloroform) molecules. 
The solvent accessible void volume per unit cell was 2649 A3 (33%) 
and Electron Count/unit Cell was 890 e/A-3, estimated by PLATON. 
This electron count corresponds to four disordered chloroform molecules 
present in the unit cell. However, they have been included in
SFAC and UNIT instructions to get the correct molecular formula 
of the asymmetruc unit, formula weight, crystal density and F(000). 
;

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.067




####################################################################### 
# 
# 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_pm_5_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1940908'
loop_
_audit_author_name
_audit_author_address
'Madan Ambhore'
;Indian institute of science education and research,pune
India
;
_audit_update_record             
;
2022-06-29 deposited with the CCDC.	2022-07-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT250_pm_5_0m_a           
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor .... 4.3 Note
RESPONSE: This could be due to the large voids with five benzene molecules 
in the crystal lattice. The presence of volatile benzene molecules in the 
lattice made it unstable leading to poor diffraction data. 
However, these alerts do not affect the main results in this manuscript.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C37 H13 F10 S2 Se2), 5(C6 H6)'
_chemical_formula_sum            'C104 H56 F20 S4 Se4'
_chemical_formula_weight         2129.56

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.490(5)
_cell_length_b                   18.005(6)
_cell_length_c                   19.696(7)
_cell_angle_alpha                90.718(8)
_cell_angle_beta                 109.418(7)
_cell_angle_gamma                98.519(8)
_cell_volume                     4452(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5323
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      24.21

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             2120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.834
_shelx_estimated_absorpt_T_min   0.699
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6411
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              micro-focus
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'D8 VENTURE APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS-Photon 100'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68297
_diffrn_reflns_av_unetI/netI     0.1128
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.534
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17498
_reflns_number_gt                10134
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+2.3474P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17498
_refine_ls_number_parameters     1156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1031
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.90519(4) 0.22846(2) 0.53884(2) 0.01844(12) Uani 1 1 d . . . . .
Se2 Se 1.03263(4) 0.37611(2) 0.67352(2) 0.01934(12) Uani 1 1 d . . . . .
S1 S 0.79293(9) 0.37611(6) 0.16621(6) 0.0207(3) Uani 1 1 d . . . . .
S2 S 0.80755(9) 0.20703(6) 0.37025(6) 0.0211(3) Uani 1 1 d . . . . .
F1 F 0.9015(2) -0.03087(14) 0.43883(15) 0.0342(7) Uani 1 1 d . . . . .
F2 F 0.8292(2) -0.17874(15) 0.43732(15) 0.0444(8) Uani 1 1 d . . . . .
F3 F 0.6348(3) -0.22479(14) 0.45043(16) 0.0499(9) Uani 1 1 d . . . . .
F4 F 0.5167(2) -0.12079(15) 0.46846(15) 0.0426(8) Uani 1 1 d . . . . .
F5 F 0.5902(2) 0.02788(14) 0.47208(14) 0.0332(7) Uani 1 1 d . . . . .
F6 F 1.35890(19) 0.50267(15) 0.89810(13) 0.0300(7) Uani 1 1 d . . . . .
F7 F 1.4263(2) 0.52071(16) 1.04399(14) 0.0370(7) Uani 1 1 d . . . . .
F8 F 1.2849(2) 0.49465(16) 1.11505(13) 0.0413(8) Uani 1 1 d . . . . .
F9 F 1.0749(2) 0.45277(16) 1.04018(14) 0.0381(7) Uani 1 1 d . . . . .
F10 F 1.0041(2) 0.44505(15) 0.89375(13) 0.0310(7) Uani 1 1 d . . . . .
C1 C 0.8577(3) 0.4423(2) 0.2946(2) 0.0209(11) Uani 1 1 d . . . . .
H1 H 0.8853 0.4794 0.3337 0.025 Uiso 1 1 calc R U . . .
C2 C 0.8281(3) 0.3680(2) 0.3035(2) 0.0209(11) Uani 1 1 d . . . . .
H2 H 0.8328 0.3496 0.3493 0.025 Uiso 1 1 calc R U . . .
C3 C 0.7901(3) 0.3205(2) 0.2391(2) 0.0184(11) Uani 1 1 d . . . . .
C4 C 0.7551(3) 0.2427(2) 0.2245(2) 0.0175(10) Uani 1 1 d . . . . .
C5 C 0.7508(3) 0.1897(2) 0.2759(2) 0.0184(10) Uani 1 1 d . . . . .
C6 C 0.7002(3) 0.1138(2) 0.2602(2) 0.0190(11) Uani 1 1 d . . . . .
H6 H 0.6643 0.0926 0.2123 0.023 Uiso 1 1 calc R U . . .
C7 C 0.7072(3) 0.0734(2) 0.3198(2) 0.0200(11) Uani 1 1 d . . . . .
H7 H 0.6757 0.0221 0.3166 0.024 Uiso 1 1 calc R U . . .
C8 C 0.7653(3) 0.1146(2) 0.3865(2) 0.0180(11) Uani 1 1 d . . . . .
C9 C 0.7876(3) 0.0858(2) 0.4555(2) 0.0190(11) Uani 1 1 d . . . . .
C10 C 0.8419(3) 0.1241(2) 0.5230(2) 0.0195(11) Uani 1 1 d . . . . .
C11 C 0.8607(4) 0.0931(2) 0.5906(2) 0.0252(12) Uani 1 1 d . . . . .
H11 H 0.8368 0.0416 0.5946 0.030 Uiso 1 1 calc R U . . .
C12 C 0.9158(4) 0.1414(2) 0.6507(2) 0.0233(11) Uani 1 1 d . . . . .
H12 H 0.9314 0.1244 0.6980 0.028 Uiso 1 1 calc R U . . .
C13 C 0.9472(3) 0.2156(2) 0.6393(2) 0.0166(10) Uani 1 1 d . . . . .
C14 C 1.0017(3) 0.2743(2) 0.6928(2) 0.0188(11) Uani 1 1 d . . . . .
C15 C 1.0400(4) 0.2666(2) 0.7674(2) 0.0223(11) Uani 1 1 d . . . . .
H15 H 1.0329 0.2192 0.7874 0.027 Uiso 1 1 calc R U . . .
C16 C 1.0890(3) 0.3327(2) 0.8102(2) 0.0209(11) Uani 1 1 d . . . . .
H16 H 1.1166 0.3326 0.8613 0.025 Uiso 1 1 calc R U . . .
C17 C 1.0961(3) 0.3992(2) 0.7749(2) 0.0157(10) Uani 1 1 d . . . . .
C18 C 1.1416(3) 0.4719(2) 0.8099(2) 0.0166(10) Uani 1 1 d . . . . .
C19 C 1.1563(3) 0.5403(2) 0.7783(2) 0.0184(11) Uani 1 1 d . . . . .
C20 C 0.7220(4) 0.2108(2) 0.1476(2) 0.0202(11) Uani 1 1 d . . . . .
C21 C 0.6248(4) 0.2216(2) 0.0965(2) 0.0236(11) Uani 1 1 d . . . . .
H21 H 0.5797 0.2503 0.1100 0.028 Uiso 1 1 calc R U . . .
C22 C 0.5944(4) 0.1904(3) 0.0261(3) 0.0329(13) Uani 1 1 d . . . . .
H22 H 0.5273 0.1961 -0.0078 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6611(4) 0.1514(3) 0.0053(2) 0.0301(13) Uani 1 1 d . . . . .
H23 H 0.6411 0.1316 -0.0432 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7567(4) 0.1410(3) 0.0549(3) 0.0309(12) Uani 1 1 d . . . . .
H24 H 0.8027 0.1142 0.0404 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7870(4) 0.1696(2) 0.1267(2) 0.0253(11) Uani 1 1 d . . . . .
H25 H 0.8521 0.1607 0.1609 0.030 Uiso 1 1 calc R U . . .
C26 C 0.7482(3) 0.0031(2) 0.4552(2) 0.0203(11) Uani 1 1 d . . . . .
C27 C 0.8059(4) -0.0516(3) 0.4460(2) 0.0242(11) Uani 1 1 d . . . . .
C28 C 0.7684(4) -0.1279(2) 0.4443(2) 0.0287(12) Uani 1 1 d . . . . .
C29 C 0.6714(4) -0.1508(3) 0.4512(3) 0.0335(14) Uani 1 1 d . . . . .
C30 C 0.6121(4) -0.0986(3) 0.4611(3) 0.0298(12) Uani 1 1 d . . . . .
C31 C 0.6508(4) -0.0222(3) 0.4631(2) 0.0239(11) Uani 1 1 d . . . . .
C32 C 1.1784(3) 0.4752(2) 0.8906(2) 0.0163(10) Uani 1 1 d . . . . .
C33 C 1.2860(4) 0.4925(2) 0.9316(2) 0.0223(11) Uani 1 1 d . . . . .
C34 C 1.3213(4) 0.5006(3) 1.0062(2) 0.0275(12) Uani 1 1 d . . . . .
C35 C 1.2504(4) 0.4880(3) 1.0422(2) 0.0281(12) Uani 1 1 d . . . . .
C36 C 1.1434(4) 0.4672(3) 1.0048(2) 0.0279(12) Uani 1 1 d . . . . .
C37 C 1.1096(4) 0.4626(2) 0.9296(2) 0.0222(11) Uani 1 1 d . . . . .
Se1' Se 0.60979(4) 0.27353(2) 0.47078(2) 0.02082(12) Uani 1 1 d . . . . .
Se2' Se 0.47084(4) 0.13581(2) 0.33200(2) 0.02013(12) Uani 1 1 d . . . . .
S1' S 0.27053(10) -0.10196(6) 0.16343(6) 0.0230(3) Uani 1 1 d . . . . .
S2' S 0.70367(9) 0.28451(6) 0.64022(6) 0.0203(3) Uani 1 1 d . . . . .
F6' F 0.1461(2) 0.06743(17) 0.11944(14) 0.0410(8) Uani 1 1 d . . . . .
F7' F 0.0627(2) 0.07510(18) -0.02513(15) 0.0514(9) Uani 1 1 d . . . . .
F8' F 0.1846(2) 0.06267(18) -0.10868(14) 0.0510(9) Uani 1 1 d . . . . .
F9' F 0.3901(2) 0.04114(17) -0.04778(14) 0.0431(8) Uani 1 1 d . . . . .
F10' F 0.4744(2) 0.03248(15) 0.09738(14) 0.0347(7) Uani 1 1 d . . . . .
C1' C 0.6307(4) 0.0458(2) 0.7048(2) 0.0236(11) Uani 1 1 d . . . . .
H1' H 0.5921 0.0119 0.6640 0.028 Uiso 1 1 calc R U . . .
C2' C 0.6642(4) 0.1205(2) 0.6993(2) 0.0223(11) Uani 1 1 d . . . . .
H2' H 0.6515 0.1424 0.6541 0.027 Uiso 1 1 calc R U . . .
C3' C 0.7195(3) 0.1627(2) 0.7663(2) 0.0193(11) Uani 1 1 d . . . . .
C4' C 0.7601(3) 0.2398(2) 0.7838(2) 0.0179(10) Uani 1 1 d . . . . .
C5' C 0.7592(3) 0.2968(2) 0.7348(2) 0.0195(11) Uani 1 1 d . . . . .
C6' C 0.8047(3) 0.3734(2) 0.7550(2) 0.0223(11) Uani 1 1 d . . . . .
H6' H 0.8384 0.3923 0.8038 0.027 Uiso 1 1 calc R U . . .
C7' C 0.7957(3) 0.4180(2) 0.6977(2) 0.0239(12) Uani 1 1 d . . . . .
H7' H 0.8231 0.4703 0.7038 0.029 Uiso 1 1 calc R U . . .
C8' C 0.7423(3) 0.3798(2) 0.6288(2) 0.0180(10) Uani 1 1 d . . . . .
C9' C 0.7222(4) 0.4120(2) 0.5620(2) 0.0219(11) Uani 1 1 d . . . . .
C10' C 0.6699(3) 0.3774(2) 0.4926(2) 0.0203(11) Uani 1 1 d . . . . .
C11' C 0.6538(4) 0.4132(2) 0.4276(2) 0.0253(12) Uani 1 1 d . . . . .
H11' H 0.6773 0.4655 0.4273 0.030 Uiso 1 1 calc R U . . .
C12' C 0.6019(3) 0.3686(2) 0.3638(2) 0.0243(12) Uani 1 1 d . . . . .
H12' H 0.5886 0.3885 0.3178 0.029 Uiso 1 1 calc R U . . .
C13' C 0.5705(3) 0.2929(2) 0.3721(2) 0.0218(11) Uani 1 1 d . . . . .
C14' C 0.5169(3) 0.2367(2) 0.3159(2) 0.0185(11) Uani 1 1 d . . . . .
C15' C 0.4892(3) 0.2450(2) 0.2415(2) 0.0212(11) Uani 1 1 d . . . . .
H15' H 0.5070 0.2916 0.2228 0.025 Uiso 1 1 calc R U . . .
C16' C 0.4350(3) 0.1820(2) 0.1969(2) 0.0217(11) Uani 1 1 d . . . . .
H16' H 0.4125 0.1833 0.1459 0.026 Uiso 1 1 calc R U . . .
C17' C 0.4142(3) 0.1159(2) 0.2301(2) 0.0196(11) Uani 1 1 d . . . . .
C18' C 0.3585(4) 0.0462(2) 0.1931(2) 0.0208(11) Uani 1 1 d . . . . .
C19' C 0.3411(3) -0.0235(2) 0.2230(2) 0.0206(11) Uani 1 1 d . . . . .
C20' C 0.8060(4) 0.2650(2) 0.8629(2) 0.0227(11) Uani 1 1 d . . . . .
C21' C 0.9037(4) 0.2472(3) 0.9062(2) 0.0340(13) Uani 1 1 d . . . . .
H21' H 0.9428 0.2197 0.8856 0.041 Uiso 1 1 calc R U . . .
C22' C 0.9438(4) 0.2696(3) 0.9793(3) 0.0446(16) Uani 1 1 d . . . . .
H22' H 1.0109 0.2581 1.0082 0.053 Uiso 1 1 calc R U . . .
C23' C 0.8872(5) 0.3082(3) 1.0103(3) 0.0429(16) Uani 1 1 d . . . . .
H23' H 0.9151 0.3230 1.0604 0.051 Uiso 1 1 calc R U . . .
C24' C 0.7903(5) 0.3253(3) 0.9687(3) 0.0398(14) Uani 1 1 d . . . . .
H24' H 0.7511 0.3516 0.9903 0.048 Uiso 1 1 calc R U . . .
C25' C 0.7492(4) 0.3044(2) 0.8952(3) 0.0297(12) Uani 1 1 d . . . . .
H25' H 0.6824 0.3168 0.8668 0.036 Uiso 1 1 calc R U . . .
C26' C 0.7702(9) 0.4951(3) 0.5648(6) 0.0306(17) Uani 0.5 1 d G . P A 1
C27' C 0.7220(6) 0.5522(5) 0.5820(5) 0.0306(17) Uani 0.5 1 d G . P A 1
C28' C 0.7658(6) 0.6271(4) 0.5817(4) 0.0306(17) Uani 0.5 1 d G . P A 1
C29' C 0.8579(7) 0.6448(3) 0.5642(4) 0.0306(17) Uani 0.5 1 d G . P A 1
C30' C 0.9061(7) 0.5876(5) 0.5470(5) 0.0306(17) Uani 0.5 1 d G . P A 1
C31' C 0.8623(10) 0.5128(4) 0.5474(6) 0.0306(17) Uani 0.5 1 d G . P A 1
F1' F 0.6328(5) 0.5336(4) 0.5966(4) 0.0430(9) Uani 0.5 1 d . . P A 1
F2' F 0.7127(5) 0.6800(3) 0.5949(3) 0.0430(9) Uani 0.5 1 d . . P A 1
F3' F 0.8957(5) 0.7183(3) 0.5644(3) 0.0430(9) Uani 0.5 1 d . . P A 1
F4' F 0.9960(5) 0.6088(3) 0.5307(4) 0.0430(9) Uani 0.5 1 d . . P A 1
F5' F 0.9122(7) 0.4619(3) 0.5296(4) 0.0430(9) Uani 0.5 1 d . . P A 1
C26" C 0.7549(9) 0.4979(3) 0.5641(6) 0.0246(15) Uani 0.5 1 d G . P A 2
C27" C 0.6874(6) 0.5455(5) 0.5732(5) 0.0246(15) Uani 0.5 1 d G . P A 2
C28" C 0.7158(6) 0.6230(4) 0.5740(4) 0.0246(15) Uani 0.5 1 d G . P A 2
C29" C 0.8118(6) 0.6529(3) 0.5656(4) 0.0246(15) Uani 0.5 1 d G . P A 2
C30" C 0.8794(6) 0.6054(4) 0.5564(5) 0.0246(15) Uani 0.5 1 d G . P A 2
C31" C 0.8509(8) 0.5279(4) 0.5557(6) 0.0246(15) Uani 0.5 1 d G . P A 2
F1" F 0.5949(5) 0.5208(4) 0.5808(4) 0.0395(9) Uani 0.5 1 d . . P A 2
F2" F 0.6506(5) 0.6708(3) 0.5811(3) 0.0395(9) Uani 0.5 1 d . . P A 2
F3" F 0.8393(5) 0.7290(3) 0.5657(3) 0.0395(9) Uani 0.5 1 d . . P A 2
F4" F 0.9683(5) 0.6332(3) 0.5452(4) 0.0395(9) Uani 0.5 1 d . . P A 2
F5" F 0.9139(7) 0.4835(3) 0.5434(4) 0.0395(9) Uani 0.5 1 d . . P A 2
C32' C 0.3126(4) 0.0485(2) 0.1126(2) 0.0217(11) Uani 1 1 d . . . . .
C33' C 0.2076(4) 0.0586(3) 0.0795(2) 0.0274(12) Uani 1 1 d . . . . .
C34' C 0.1645(4) 0.0627(3) 0.0051(3) 0.0340(13) Uani 1 1 d . . . . .
C35' C 0.2266(4) 0.0570(3) -0.0366(2) 0.0329(13) Uani 1 1 d . . . . .
C36' C 0.3303(4) 0.0473(3) -0.0065(3) 0.0323(13) Uani 1 1 d . . . . .
C37' C 0.3721(4) 0.0425(2) 0.0680(2) 0.0228(11) Uani 1 1 d . . . . .
C38 C 0.2183(5) 0.2632(3) 0.2386(4) 0.063(2) Uani 1 1 d . . . . .
H38 H 0.2605 0.2242 0.2463 0.076 Uiso 1 1 calc R U . . .
C39 C 0.2650(5) 0.3376(3) 0.2402(4) 0.0622(19) Uani 1 1 d . . . . .
H39 H 0.3397 0.3494 0.2502 0.075 Uiso 1 1 calc R U . . .
C40 C 0.2049(5) 0.3938(3) 0.2274(3) 0.0434(15) Uani 1 1 d . . . . .
H40 H 0.2369 0.4443 0.2266 0.052 Uiso 1 1 calc R U . . .
C41 C 0.0976(5) 0.3768(3) 0.2158(3) 0.0515(18) Uani 1 1 d . . . . .
H41 H 0.0550 0.4156 0.2074 0.062 Uiso 1 1 calc R U . . .
C42 C 0.0522(4) 0.3030(3) 0.2163(3) 0.058(2) Uani 1 1 d . . . . .
H42 H -0.0215 0.2914 0.2100 0.069 Uiso 1 1 calc R U . . .
C43 C 0.1116(4) 0.2465(3) 0.2258(3) 0.0461(16) Uani 1 1 d . . . . .
H43 H 0.0786 0.1957 0.2236 0.055 Uiso 1 1 calc R U . . .
C44 C 0.3961(6) 0.3092(4) -0.0399(5) 0.076(2) Uani 1 1 d . . . . .
H44 H 0.4402 0.3184 -0.0687 0.091 Uiso 1 1 calc R U . . .
C45 C 0.4282(6) 0.3434(4) 0.0276(5) 0.073(3) Uani 1 1 d . . . . .
H45 H 0.4945 0.3763 0.0455 0.087 Uiso 1 1 calc R U . . .
C46 C 0.3658(6) 0.3310(3) 0.0697(4) 0.065(2) Uani 1 1 d . . . . .
H46 H 0.3894 0.3551 0.1168 0.078 Uiso 1 1 calc R U . . .
C47 C 0.2700(5) 0.2845(3) 0.0454(4) 0.0606(19) Uani 1 1 d . . . . .
H47 H 0.2264 0.2763 0.0747 0.073 Uiso 1 1 calc R U . . .
C48 C 0.2372(5) 0.2487(3) -0.0245(4) 0.072(3) Uani 1 1 d . . . . .
H48 H 0.1711 0.2156 -0.0428 0.087 Uiso 1 1 calc R U . . .
C49 C 0.3019(7) 0.2619(4) -0.0664(4) 0.075(2) Uani 1 1 d . . . . .
H49 H 0.2803 0.2380 -0.1134 0.090 Uiso 1 1 calc R U . . .
C50 C 0.7133(4) 0.7805(3) 0.2672(3) 0.0458(16) Uani 1 1 d . . . . .
H50 H 0.7575 0.7449 0.2890 0.055 Uiso 1 1 calc R U . . .
C51 C 0.7583(4) 0.8514(3) 0.2572(3) 0.0369(14) Uani 1 1 d . . . . .
H51 H 0.8336 0.8651 0.2731 0.044 Uiso 1 1 calc R U . . .
C52 C 0.6942(4) 0.9022(3) 0.2240(3) 0.0374(14) Uani 1 1 d . . . . .
H52 H 0.7254 0.9506 0.2156 0.045 Uiso 1 1 calc R U . . .
C53 C 0.5860(4) 0.8839(3) 0.2030(3) 0.0415(15) Uani 1 1 d . . . . .
H53 H 0.5424 0.9200 0.1817 0.050 Uiso 1 1 calc R U . . .
C54 C 0.5402(4) 0.8134(3) 0.2124(3) 0.0482(16) Uani 1 1 d . . . . .
H54 H 0.4648 0.8001 0.1963 0.058 Uiso 1 1 calc R U . . .
C55 C 0.6046(4) 0.7613(3) 0.2459(3) 0.0491(16) Uani 1 1 d . . . . .
H55 H 0.5734 0.7128 0.2538 0.059 Uiso 1 1 calc R U . . .
C56 C 0.5300(4) 0.4411(3) 0.7253(3) 0.0467(16) Uani 1 1 d . . . . .
H56 H 0.6047 0.4536 0.7490 0.056 Uiso 1 1 calc R U . . .
C57 C 0.4614(5) 0.4584(3) 0.7594(3) 0.0433(15) Uani 1 1 d . . . . .
H57 H 0.4887 0.4824 0.8066 0.052 Uiso 1 1 calc R U . . .
C58 C 0.3541(4) 0.4409(3) 0.7249(3) 0.0388(14) Uani 1 1 d . . . . .
H58 H 0.3066 0.4528 0.7483 0.047 Uiso 1 1 calc R U . . .
C59 C 0.3146(4) 0.4065(3) 0.6570(3) 0.0378(14) Uani 1 1 d . . . . .
H59 H 0.2398 0.3951 0.6333 0.045 Uiso 1 1 calc R U . . .
C60 C 0.3823(5) 0.3884(3) 0.6229(3) 0.0357(14) Uani 1 1 d . . . . .
H60 H 0.3544 0.3640 0.5758 0.043 Uiso 1 1 calc R U . . .
C61 C 0.4911(5) 0.4057(3) 0.6571(3) 0.0442(15) Uani 1 1 d . . . . .
H61 H 0.5385 0.3933 0.6339 0.053 Uiso 1 1 calc R U . . .
C62 C 0.9277(5) 0.8895(3) 0.6318(3) 0.0438(16) Uani 1 1 d . . . . .
H62 H 0.9279 0.8605 0.5913 0.053 Uiso 1 1 calc R U . . .
C63 C 1.0203(4) 0.9308(3) 0.6774(3) 0.0480(16) Uani 1 1 d . . . . .
H63 H 1.0851 0.9308 0.6682 0.058 Uiso 1 1 calc R U . . .
C64 C 1.0198(5) 0.9716(3) 0.7357(3) 0.0487(17) Uani 1 1 d . . . . .
H64 H 1.0845 0.9996 0.7670 0.058 Uiso 1 1 calc R U . . .
C65 C 0.9288(5) 0.9730(3) 0.7498(3) 0.0459(16) Uani 1 1 d . . . . .
H65 H 0.9296 1.0021 0.7906 0.055 Uiso 1 1 calc R U . . .
C66 C 0.8358(4) 0.9325(3) 0.7052(3) 0.0404(15) Uani 1 1 d . . . . .
H66 H 0.7716 0.9330 0.7150 0.049 Uiso 1 1 calc R U . . .
C67 C 0.8352(5) 0.8907(3) 0.6455(3) 0.0410(16) Uani 1 1 d . . . . .
H67 H 0.7703 0.8629 0.6140 0.049 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C13 1.897(4) . ?
Se1 C10 1.920(4) . ?
Se2 C14 1.890(4) . ?
Se2 C17 1.905(4) . ?
S1 C19 1.757(4) 2_766 ?
S1 C3 1.768(4) . ?
S2 C8 1.746(4) . ?
S2 C5 1.763(4) . ?
F1 C27 1.341(5) . ?
F2 C28 1.350(5) . ?
F3 C29 1.348(5) . ?
F4 C30 1.346(5) . ?
F5 C31 1.351(5) . ?
F6 C33 1.348(5) . ?
F7 C34 1.353(5) . ?
F8 C35 1.351(5) . ?
F9 C36 1.330(6) . ?
F10 C37 1.348(5) . ?
C1 C2 1.370(6) . ?
C1 C19 1.428(6) 2_766 ?
C1 H1 0.9500 . ?
C2 C3 1.419(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(6) . ?
C4 C5 1.409(6) . ?
C4 C20 1.508(6) . ?
C5 C6 1.414(6) . ?
C6 C7 1.372(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.418(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(6) . ?
C9 C10 1.400(6) . ?
C9 C26 1.505(6) . ?
C10 C11 1.408(6) . ?
C11 C12 1.382(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.412(6) . ?
C14 C15 1.402(6) . ?
C15 C16 1.390(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.423(6) . ?
C18 C19 1.404(6) . ?
C18 C32 1.496(6) . ?
C19 C1 1.428(6) 2_766 ?
C19 S1 1.757(4) 2_766 ?
C20 C25 1.385(6) . ?
C20 C21 1.405(6) . ?
C21 C22 1.395(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.402(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.386(6) . ?
C26 C27 1.387(6) . ?
C27 C28 1.387(6) . ?
C28 C29 1.365(7) . ?
C29 C30 1.372(7) . ?
C30 C31 1.392(6) . ?
C32 C37 1.387(6) . ?
C32 C33 1.391(6) . ?
C33 C34 1.384(6) . ?
C34 C35 1.364(7) . ?
C35 C36 1.376(6) . ?
C36 C37 1.393(6) . ?
Se1' C13' 1.889(5) . ?
Se1' C10' 1.908(4) . ?
Se2' C14' 1.896(4) . ?
Se2' C17' 1.903(4) . ?
S1' C3' 1.758(4) 2_656 ?
S1' C19' 1.760(4) . ?
S2' C8' 1.757(4) . ?
S2' C5' 1.759(4) . ?
F6' C33' 1.343(5) . ?
F7' C34' 1.357(5) . ?
F8' C35' 1.353(5) . ?
F9' C36' 1.336(6) . ?
F10' C37' 1.348(5) . ?
C1' C2' 1.372(6) . ?
C1' C19' 1.423(6) 2_656 ?
C1' H1' 0.9500 . ?
C2' C3' 1.424(6) . ?
C2' H2' 0.9500 . ?
C3' C4' 1.408(6) . ?
C3' S1' 1.758(4) 2_656 ?
C4' C5' 1.416(6) . ?
C4' C20' 1.508(6) . ?
C5' C6' 1.418(6) . ?
C6' C7' 1.376(6) . ?
C6' H6' 0.9500 . ?
C7' C8' 1.419(6) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.403(6) . ?
C9' C10' 1.400(6) . ?
C9' C26' 1.532(7) . ?
C9' C26" 1.541(6) . ?
C10' C11' 1.406(6) . ?
C11' C12' 1.391(6) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.394(6) . ?
C12' H12' 0.9500 . ?
C13' C14' 1.413(6) . ?
C14' C15' 1.403(6) . ?
C15' C16' 1.376(6) . ?
C15' H15' 0.9500 . ?
C16' C17' 1.403(6) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.415(6) . ?
C18' C19' 1.415(6) . ?
C18' C32' 1.502(6) . ?
C19' C1' 1.424(6) 2_656 ?
C20' C21' 1.396(6) . ?
C20' C25' 1.404(7) . ?
C21' C22' 1.389(6) . ?
C21' H21' 0.9500 . ?
C22' C23' 1.377(8) . ?
C22' H22' 0.9500 . ?
C23' C24' 1.374(7) . ?
C23' H23' 0.9500 . ?
C24' C25' 1.391(6) . ?
C24' H24' 0.9500 . ?
C25' H25' 0.9500 . ?
C26' C27' 1.3900 . ?
C26' C31' 1.3900 . ?
C27' F1' 1.325(11) . ?
C27' C28' 1.3900 . ?
C28' F2' 1.346(10) . ?
C28' C29' 1.3900 . ?
C29' F3' 1.345(8) . ?
C29' C30' 1.3900 . ?
C30' F4' 1.358(11) . ?
C30' C31' 1.3900 . ?
C31' F5' 1.322(11) . ?
C26" C27" 1.3900 . ?
C26" C31" 1.3900 . ?
C27" F1" 1.318(10) . ?
C27" C28" 1.3900 . ?
C28" F2" 1.356(10) . ?
C28" C29" 1.3900 . ?
C29" F3" 1.364(7) . ?
C29" C30" 1.3900 . ?
C30" F4" 1.319(10) . ?
C30" C31" 1.3900 . ?
C31" F5" 1.323(11) . ?
C32' C37' 1.385(7) . ?
C32' C33' 1.389(6) . ?
C33' C34' 1.392(6) . ?
C34' C35' 1.367(7) . ?
C35' C36' 1.366(7) . ?
C36' C37' 1.395(6) . ?
C38 C43 1.363(8) . ?
C38 C39 1.388(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.364(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.373(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.363(7) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C49 1.356(10) . ?
C44 C45 1.360(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.364(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.363(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.413(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.384(10) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.372(7) . ?
C50 C51 1.376(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.374(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.364(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.371(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.394(7) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.376(8) . ?
C56 C61 1.376(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.364(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.365(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.372(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.381(7) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C67 1.364(8) . ?
C62 C63 1.372(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.358(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.349(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.363(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.386(7) . ?
C66 H66 0.9500 . ?
C67 H67 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
C13 Se1 C10 87.98(18) . . ?
C14 Se2 C17 88.25(18) . . ?
C19 S1 C3 93.3(2) 2_766 . ?
C8 S2 C5 93.0(2) . . ?
C2 C1 C19 114.8(4) . 2_766 ?
C2 C1 H1 122.6 . . ?
C19 C1 H1 122.6 2_766 . ?
C1 C2 C3 114.8(4) . . ?
C1 C2 H2 122.6 . . ?
C3 C2 H2 122.6 . . ?
C4 C3 C2 133.2(4) . . ?
C4 C3 S1 118.2(3) . . ?
C2 C3 S1 108.6(3) . . ?
C3 C4 C5 126.0(4) . . ?
C3 C4 C20 118.5(4) . . ?
C5 C4 C20 115.5(4) . . ?
C4 C5 C6 125.6(4) . . ?
C4 C5 S2 125.6(3) . . ?
C6 C5 S2 108.8(3) . . ?
C7 C6 C5 114.5(4) . . ?
C7 C6 H6 122.7 . . ?
C5 C6 H6 122.7 . . ?
C6 C7 C8 114.4(4) . . ?
C6 C7 H7 122.8 . . ?
C8 C7 H7 122.8 . . ?
C9 C8 C7 125.9(4) . . ?
C9 C8 S2 124.9(3) . . ?
C7 C8 S2 109.2(3) . . ?
C10 C9 C8 128.3(4) . . ?
C10 C9 C26 116.8(4) . . ?
C8 C9 C26 114.9(4) . . ?
C9 C10 C11 126.3(4) . . ?
C9 C10 Se1 125.4(3) . . ?
C11 C10 Se1 108.3(3) . . ?
C12 C11 C10 116.7(4) . . ?
C12 C11 H11 121.6 . . ?
C10 C11 H11 121.6 . . ?
C11 C12 C13 117.4(4) . . ?
C11 C12 H12 121.3 . . ?
C13 C12 H12 121.3 . . ?
C12 C13 C14 126.7(4) . . ?
C12 C13 Se1 109.6(3) . . ?
C14 C13 Se1 123.7(3) . . ?
C15 C14 C13 125.7(4) . . ?
C15 C14 Se2 109.9(3) . . ?
C13 C14 Se2 124.4(3) . . ?
C16 C15 C14 115.8(4) . . ?
C16 C15 H15 122.1 . . ?
C14 C15 H15 122.1 . . ?
C15 C16 C17 117.3(4) . . ?
C15 C16 H16 121.4 . . ?
C17 C16 H16 121.4 . . ?
C16 C17 C18 125.0(4) . . ?
C16 C17 Se2 108.8(3) . . ?
C18 C17 Se2 126.2(3) . . ?
C19 C18 C17 128.1(4) . . ?
C19 C18 C32 116.5(4) . . ?
C17 C18 C32 115.4(4) . . ?
C18 C19 C1 132.2(4) . 2_766 ?
C18 C19 S1 119.2(3) . 2_766 ?
C1 C19 S1 108.6(3) 2_766 2_766 ?
C25 C20 C21 119.0(4) . . ?
C25 C20 C4 120.1(4) . . ?
C21 C20 C4 120.9(4) . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.4(5) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.6(5) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 120.0(4) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C31 C26 C27 116.6(4) . . ?
C31 C26 C9 121.1(4) . . ?
C27 C26 C9 122.3(4) . . ?
F1 C27 C28 118.2(4) . . ?
F1 C27 C26 119.6(4) . . ?
C28 C27 C26 122.1(5) . . ?
F2 C28 C29 120.5(4) . . ?
F2 C28 C27 119.7(5) . . ?
C29 C28 C27 119.7(5) . . ?
F3 C29 C28 120.1(5) . . ?
F3 C29 C30 119.8(5) . . ?
C28 C29 C30 120.1(4) . . ?
F4 C30 C29 120.4(4) . . ?
F4 C30 C31 119.9(5) . . ?
C29 C30 C31 119.7(5) . . ?
F5 C31 C26 119.9(4) . . ?
F5 C31 C30 118.4(4) . . ?
C26 C31 C30 121.8(5) . . ?
C37 C32 C33 115.4(4) . . ?
C37 C32 C18 123.3(4) . . ?
C33 C32 C18 121.3(4) . . ?
F6 C33 C34 118.3(4) . . ?
F6 C33 C32 119.4(4) . . ?
C34 C33 C32 122.2(5) . . ?
F7 C34 C35 119.5(4) . . ?
F7 C34 C33 120.4(5) . . ?
C35 C34 C33 120.1(4) . . ?
F8 C35 C34 120.2(4) . . ?
F8 C35 C36 119.4(5) . . ?
C34 C35 C36 120.4(4) . . ?
F9 C36 C35 120.1(4) . . ?
F9 C36 C37 121.6(4) . . ?
C35 C36 C37 118.2(5) . . ?
F10 C37 C32 119.0(4) . . ?
F10 C37 C36 117.5(4) . . ?
C32 C37 C36 123.5(4) . . ?
C13' Se1' C10' 87.84(19) . . ?
C14' Se2' C17' 87.98(19) . . ?
C3' S1' C19' 93.0(2) 2_656 . ?
C8' S2' C5' 93.0(2) . . ?
C2' C1' C19' 114.0(4) . 2_656 ?
C2' C1' H1' 123.0 . . ?
C19' C1' H1' 123.0 2_656 . ?
C1' C2' C3' 115.0(4) . . ?
C1' C2' H2' 122.5 . . ?
C3' C2' H2' 122.5 . . ?
C4' C3' C2' 132.4(4) . . ?
C4' C3' S1' 118.8(3) . 2_656 ?
C2' C3' S1' 108.7(3) . 2_656 ?
C3' C4' C5' 126.8(4) . . ?
C3' C4' C20' 116.9(4) . . ?
C5' C4' C20' 116.3(4) . . ?
C4' C5' C6' 124.7(4) . . ?
C4' C5' S2' 126.1(3) . . ?
C6' C5' S2' 109.2(3) . . ?
C7' C6' C5' 114.1(4) . . ?
C7' C6' H6' 122.9 . . ?
C5' C6' H6' 122.9 . . ?
C6' C7' C8' 114.8(4) . . ?
C6' C7' H7' 122.6 . . ?
C8' C7' H7' 122.6 . . ?
C9' C8' C7' 126.2(4) . . ?
C9' C8' S2' 124.9(3) . . ?
C7' C8' S2' 108.9(3) . . ?
C10' C9' C8' 128.8(4) . . ?
C10' C9' C26' 115.2(5) . . ?
C8' C9' C26' 115.8(5) . . ?
C10' C9' C26" 114.4(5) . . ?
C8' C9' C26" 116.7(5) . . ?
C9' C10' C11' 125.8(4) . . ?
C9' C10' Se1' 125.4(3) . . ?
C11' C10' Se1' 108.8(3) . . ?
C12' C11' C10' 117.2(4) . . ?
C12' C11' H11' 121.4 . . ?
C10' C11' H11' 121.4 . . ?
C11' C12' C13' 115.5(4) . . ?
C11' C12' H12' 122.2 . . ?
C13' C12' H12' 122.2 . . ?
C12' C13' C14' 126.2(4) . . ?
C12' C13' Se1' 110.7(3) . . ?
C14' C13' Se1' 123.1(3) . . ?
C15' C14' C13' 127.0(4) . . ?
C15' C14' Se2' 109.5(3) . . ?
C13' C14' Se2' 123.4(3) . . ?
C16' C15' C14' 116.4(4) . . ?
C16' C15' H15' 121.8 . . ?
C14' C15' H15' 121.8 . . ?
C15' C16' C17' 117.1(4) . . ?
C15' C16' H16' 121.5 . . ?
C17' C16' H16' 121.5 . . ?
C16' C17' C18' 124.9(4) . . ?
C16' C17' Se2' 109.0(3) . . ?
C18' C17' Se2' 126.1(3) . . ?
C17' C18' C19' 127.7(4) . . ?
C17' C18' C32' 114.7(4) . . ?
C19' C18' C32' 117.6(4) . . ?
C18' C19' C1' 132.9(4) . 2_656 ?
C18' C19' S1' 117.9(3) . . ?
C1' C19' S1' 109.2(3) 2_656 . ?
C21' C20' C25' 118.5(4) . . ?
C21' C20' C4' 121.0(4) . . ?
C25' C20' C4' 120.5(4) . . ?
C22' C21' C20' 120.3(5) . . ?
C22' C21' H21' 119.9 . . ?
C20' C21' H21' 119.9 . . ?
C23' C22' C21' 120.6(5) . . ?
C23' C22' H22' 119.7 . . ?
C21' C22' H22' 119.7 . . ?
C24' C23' C22' 119.9(5) . . ?
C24' C23' H23' 120.0 . . ?
C22' C23' H23' 120.0 . . ?
C23' C24' C25' 120.4(5) . . ?
C23' C24' H24' 119.8 . . ?
C25' C24' H24' 119.8 . . ?
C24' C25' C20' 120.3(5) . . ?
C24' C25' H25' 119.9 . . ?
C20' C25' H25' 119.9 . . ?
C27' C26' C31' 120.0 . . ?
C27' C26' C9' 121.5(8) . . ?
C31' C26' C9' 118.4(8) . . ?
F1' C27' C26' 118.6(8) . . ?
F1' C27' C28' 121.4(8) . . ?
C26' C27' C28' 120.0 . . ?
F2' C28' C29' 122.5(7) . . ?
F2' C28' C27' 117.4(7) . . ?
C29' C28' C27' 120.0 . . ?
F3' C29' C30' 123.0(7) . . ?
F3' C29' C28' 117.0(7) . . ?
C30' C29' C28' 120.0 . . ?
F4' C30' C29' 117.0(7) . . ?
F4' C30' C31' 123.0(7) . . ?
C29' C30' C31' 120.0 . . ?
F5' C31' C30' 116.2(8) . . ?
F5' C31' C26' 123.8(8) . . ?
C30' C31' C26' 120.0 . . ?
C27" C26" C31" 120.0 . . ?
C27" C26" C9' 119.8(7) . . ?
C31" C26" C9' 120.2(7) . . ?
F1" C27" C26" 123.1(7) . . ?
F1" C27" C28" 116.9(7) . . ?
C26" C27" C28" 120.0 . . ?
F2" C28" C29" 118.6(6) . . ?
F2" C28" C27" 121.4(6) . . ?
C29" C28" C27" 120.0 . . ?
F3" C29" C28" 120.0(6) . . ?
F3" C29" C30" 120.0(6) . . ?
C28" C29" C30" 120.0 . . ?
F4" C30" C31" 119.6(6) . . ?
F4" C30" C29" 120.3(6) . . ?
C31" C30" C29" 120.0 . . ?
F5" C31" C30" 119.0(7) . . ?
F5" C31" C26" 120.9(8) . . ?
C30" C31" C26" 120.0 . . ?
C37' C32' C33' 116.8(4) . . ?
C37' C32' C18' 122.5(4) . . ?
C33' C32' C18' 120.7(4) . . ?
F6' C33' C32' 120.2(4) . . ?
F6' C33' C34' 118.3(4) . . ?
C32' C33' C34' 121.5(5) . . ?
F7' C34' C35' 120.4(4) . . ?
F7' C34' C33' 119.9(5) . . ?
C35' C34' C33' 119.6(5) . . ?
F8' C35' C36' 119.9(5) . . ?
F8' C35' C34' 119.1(5) . . ?
C36' C35' C34' 121.0(5) . . ?
F9' C36' C35' 120.6(4) . . ?
F9' C36' C37' 120.6(5) . . ?
C35' C36' C37' 118.8(5) . . ?
F10' C37' C32' 119.2(4) . . ?
F10' C37' C36' 118.5(5) . . ?
C32' C37' C36' 122.3(5) . . ?
C43 C38 C39 119.5(6) . . ?
C43 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C40 C39 C38 120.7(6) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 119.5(5) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C42 119.4(5) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C43 C42 C41 121.0(6) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C38 C43 C42 119.7(5) . . ?
C38 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C49 C44 C45 120.8(9) . . ?
C49 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C46 120.4(7) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 121.1(7) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C46 C47 C48 118.3(7) . . ?
C46 C47 H47 120.9 . . ?
C48 C47 H47 120.9 . . ?
C49 C48 C47 119.8(6) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C44 C49 C48 119.7(8) . . ?
C44 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C55 C50 C51 120.1(5) . . ?
C55 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 119.8(5) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C53 C52 C51 120.5(5) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 120.2(5) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C55 119.7(5) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C50 C55 C54 119.7(5) . . ?
C50 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C57 C56 C61 120.5(5) . . ?
C57 C56 H56 119.7 . . ?
C61 C56 H56 119.7 . . ?
C58 C57 C56 119.6(5) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C59 C58 C57 120.4(5) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C58 C59 C60 120.5(5) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C59 C60 C61 119.8(5) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C56 C61 C60 119.2(5) . . ?
C56 C61 H61 120.4 . . ?
C60 C61 H61 120.4 . . ?
C67 C62 C63 119.1(5) . . ?
C67 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C64 C63 C62 120.2(6) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C65 C64 C63 121.1(5) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C64 C65 C66 119.6(5) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C65 C66 C67 119.9(5) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
C62 C67 C66 120.0(5) . . ?
C62 C67 H67 120.0 . . ?
C66 C67 H67 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
C19 C1 C2 C3 0.9(6) 2_766 . . . ?
C1 C2 C3 C4 178.2(5) . . . . ?
C1 C2 C3 S1 -0.5(5) . . . . ?
C19 S1 C3 C4 -178.9(4) 2_766 . . . ?
C19 S1 C3 C2 0.0(3) 2_766 . . . ?
C2 C3 C4 C5 -0.8(8) . . . . ?
S1 C3 C4 C5 177.9(4) . . . . ?
C2 C3 C4 C20 -178.6(5) . . . . ?
S1 C3 C4 C20 0.1(6) . . . . ?
C3 C4 C5 C6 169.4(5) . . . . ?
C20 C4 C5 C6 -12.8(7) . . . . ?
C3 C4 C5 S2 -10.6(7) . . . . ?
C20 C4 C5 S2 167.3(3) . . . . ?
C8 S2 C5 C4 -179.2(4) . . . . ?
C8 S2 C5 C6 0.8(4) . . . . ?
C4 C5 C6 C7 179.9(4) . . . . ?
S2 C5 C6 C7 -0.1(5) . . . . ?
C5 C6 C7 C8 -0.9(6) . . . . ?
C6 C7 C8 C9 -177.6(4) . . . . ?
C6 C7 C8 S2 1.5(5) . . . . ?
C5 S2 C8 C9 177.8(4) . . . . ?
C5 S2 C8 C7 -1.3(3) . . . . ?
C7 C8 C9 C10 -178.2(5) . . . . ?
S2 C8 C9 C10 2.9(7) . . . . ?
C7 C8 C9 C26 2.6(7) . . . . ?
S2 C8 C9 C26 -176.4(3) . . . . ?
C8 C9 C10 C11 178.9(5) . . . . ?
C26 C9 C10 C11 -1.8(7) . . . . ?
C8 C9 C10 Se1 -1.8(7) . . . . ?
C26 C9 C10 Se1 177.4(3) . . . . ?
C9 C10 C11 C12 -179.6(4) . . . . ?
Se1 C10 C11 C12 1.0(5) . . . . ?
C10 C11 C12 C13 0.1(7) . . . . ?
C11 C12 C13 C14 178.4(4) . . . . ?
C11 C12 C13 Se1 -1.2(6) . . . . ?
C10 Se1 C13 C12 1.4(3) . . . . ?
C10 Se1 C13 C14 -178.2(4) . . . . ?
C12 C13 C14 C15 4.5(8) . . . . ?
Se1 C13 C14 C15 -175.9(4) . . . . ?
C12 C13 C14 Se2 -174.9(4) . . . . ?
Se1 C13 C14 Se2 4.7(6) . . . . ?
C17 Se2 C14 C15 -0.9(3) . . . . ?
C17 Se2 C14 C13 178.5(4) . . . . ?
C13 C14 C15 C16 -178.4(4) . . . . ?
Se2 C14 C15 C16 1.0(5) . . . . ?
C14 C15 C16 C17 -0.6(6) . . . . ?
C15 C16 C17 C18 178.8(4) . . . . ?
C15 C16 C17 Se2 -0.2(5) . . . . ?
C16 C17 C18 C19 176.4(5) . . . . ?
Se2 C17 C18 C19 -4.9(7) . . . . ?
C16 C17 C18 C32 -3.3(7) . . . . ?
Se2 C17 C18 C32 175.4(3) . . . . ?
C17 C18 C19 C1 -7.5(8) . . . 2_766 ?
C32 C18 C19 C1 172.3(4) . . . 2_766 ?
C17 C18 C19 S1 175.9(4) . . . 2_766 ?
C32 C18 C19 S1 -4.4(6) . . . 2_766 ?
C3 C4 C20 C25 106.5(5) . . . . ?
C5 C4 C20 C25 -71.6(6) . . . . ?
C3 C4 C20 C21 -74.2(6) . . . . ?
C5 C4 C20 C21 107.8(5) . . . . ?
C25 C20 C21 C22 0.7(6) . . . . ?
C4 C20 C21 C22 -178.7(4) . . . . ?
C20 C21 C22 C23 -2.6(7) . . . . ?
C21 C22 C23 C24 2.1(7) . . . . ?
C22 C23 C24 C25 0.3(7) . . . . ?
C21 C20 C25 C24 1.6(6) . . . . ?
C4 C20 C25 C24 -179.0(4) . . . . ?
C23 C24 C25 C20 -2.2(7) . . . . ?
C10 C9 C26 C31 85.6(5) . . . . ?
C8 C9 C26 C31 -95.0(5) . . . . ?
C10 C9 C26 C27 -95.3(5) . . . . ?
C8 C9 C26 C27 84.0(5) . . . . ?
C31 C26 C27 F1 -179.2(4) . . . . ?
C9 C26 C27 F1 1.7(6) . . . . ?
C31 C26 C27 C28 0.4(6) . . . . ?
C9 C26 C27 C28 -178.7(4) . . . . ?
F1 C27 C28 F2 1.6(6) . . . . ?
C26 C27 C28 F2 -178.0(4) . . . . ?
F1 C27 C28 C29 -179.8(4) . . . . ?
C26 C27 C28 C29 0.5(7) . . . . ?
F2 C28 C29 F3 -0.7(7) . . . . ?
C27 C28 C29 F3 -179.2(4) . . . . ?
F2 C28 C29 C30 177.4(4) . . . . ?
C27 C28 C29 C30 -1.1(7) . . . . ?
F3 C29 C30 F4 -1.4(7) . . . . ?
C28 C29 C30 F4 -179.5(4) . . . . ?
F3 C29 C30 C31 178.9(4) . . . . ?
C28 C29 C30 C31 0.8(7) . . . . ?
C27 C26 C31 F5 -179.9(4) . . . . ?
C9 C26 C31 F5 -0.8(6) . . . . ?
C27 C26 C31 C30 -0.7(7) . . . . ?
C9 C26 C31 C30 178.4(4) . . . . ?
F4 C30 C31 F5 -0.4(7) . . . . ?
C29 C30 C31 F5 179.3(4) . . . . ?
F4 C30 C31 C26 -179.5(4) . . . . ?
C29 C30 C31 C26 0.1(7) . . . . ?
C19 C18 C32 C37 112.1(5) . . . . ?
C17 C18 C32 C37 -68.1(6) . . . . ?
C19 C18 C32 C33 -67.0(6) . . . . ?
C17 C18 C32 C33 112.8(5) . . . . ?
C37 C32 C33 F6 177.4(4) . . . . ?
C18 C32 C33 F6 -3.4(6) . . . . ?
C37 C32 C33 C34 -3.5(6) . . . . ?
C18 C32 C33 C34 175.7(4) . . . . ?
F6 C33 C34 F7 2.1(6) . . . . ?
C32 C33 C34 F7 -177.0(4) . . . . ?
F6 C33 C34 C35 -177.6(4) . . . . ?
C32 C33 C34 C35 3.3(7) . . . . ?
F7 C34 C35 F8 -0.8(7) . . . . ?
C33 C34 C35 F8 178.9(4) . . . . ?
F7 C34 C35 C36 -179.7(4) . . . . ?
C33 C34 C35 C36 0.0(7) . . . . ?
F8 C35 C36 F9 -0.9(7) . . . . ?
C34 C35 C36 F9 178.0(4) . . . . ?
F8 C35 C36 C37 178.4(4) . . . . ?
C34 C35 C36 C37 -2.7(7) . . . . ?
C33 C32 C37 F10 -179.6(4) . . . . ?
C18 C32 C37 F10 1.3(6) . . . . ?
C33 C32 C37 C36 0.6(7) . . . . ?
C18 C32 C37 C36 -178.6(4) . . . . ?
F9 C36 C37 F10 1.9(7) . . . . ?
C35 C36 C37 F10 -177.4(4) . . . . ?
F9 C36 C37 C32 -178.3(4) . . . . ?
C35 C36 C37 C32 2.4(7) . . . . ?
C19' C1' C2' C3' -1.0(6) 2_656 . . . ?
C1' C2' C3' C4' -175.6(5) . . . . ?
C1' C2' C3' S1' 1.4(5) . . . 2_656 ?
C2' C3' C4' C5' -3.2(9) . . . . ?
S1' C3' C4' C5' -180.0(4) 2_656 . . . ?
C2' C3' C4' C20' 174.6(5) . . . . ?
S1' C3' C4' C20' -2.2(6) 2_656 . . . ?
C3' C4' C5' C6' -177.5(5) . . . . ?
C20' C4' C5' C6' 4.7(7) . . . . ?
C3' C4' C5' S2' 1.8(7) . . . . ?
C20' C4' C5' S2' -176.0(3) . . . . ?
C8' S2' C5' C4' -178.8(4) . . . . ?
C8' S2' C5' C6' 0.6(4) . . . . ?
C4' C5' C6' C7' 178.8(4) . . . . ?
S2' C5' C6' C7' -0.6(5) . . . . ?
C5' C6' C7' C8' 0.3(6) . . . . ?
C6' C7' C8' C9' 179.7(5) . . . . ?
C6' C7' C8' S2' 0.1(5) . . . . ?
C5' S2' C8' C9' -180.0(4) . . . . ?
C5' S2' C8' C7' -0.4(3) . . . . ?
C7' C8' C9' C10' -179.8(5) . . . . ?
S2' C8' C9' C10' -0.3(7) . . . . ?
C7' C8' C9' C26' 4.7(9) . . . . ?
S2' C8' C9' C26' -175.8(6) . . . . ?
C7' C8' C9' C26" -4.2(8) . . . . ?
S2' C8' C9' C26" 175.3(6) . . . . ?
C8' C9' C10' C11' -179.1(5) . . . . ?
C26' C9' C10' C11' -3.6(9) . . . . ?
C26" C9' C10' C11' 5.2(8) . . . . ?
C8' C9' C10' Se1' 0.4(7) . . . . ?
C26' C9' C10' Se1' 175.9(6) . . . . ?
C26" C9' C10' Se1' -175.3(6) . . . . ?
C9' C10' C11' C12' 178.6(5) . . . . ?
Se1' C10' C11' C12' -0.9(6) . . . . ?
C10' C11' C12' C13' 0.7(7) . . . . ?
C11' C12' C13' C14' 180.0(4) . . . . ?
C11' C12' C13' Se1' -0.1(6) . . . . ?
C10' Se1' C13' C12' -0.4(4) . . . . ?
C10' Se1' C13' C14' 179.6(4) . . . . ?
C12' C13' C14' C15' 3.2(8) . . . . ?
Se1' C13' C14' C15' -176.7(4) . . . . ?
C12' C13' C14' Se2' -176.7(4) . . . . ?
Se1' C13' C14' Se2' 3.3(6) . . . . ?
C17' Se2' C14' C15' -0.9(3) . . . . ?
C17' Se2' C14' C13' 179.0(4) . . . . ?
C13' C14' C15' C16' -178.7(4) . . . . ?
Se2' C14' C15' C16' 1.2(5) . . . . ?
C14' C15' C16' C17' -0.9(6) . . . . ?
C15' C16' C17' C18' 179.2(4) . . . . ?
C15' C16' C17' Se2' 0.1(5) . . . . ?
C16' C17' C18' C19' 175.4(5) . . . . ?
Se2' C17' C18' C19' -5.6(7) . . . . ?
C16' C17' C18' C32' -5.1(7) . . . . ?
Se2' C17' C18' C32' 173.8(3) . . . . ?
C17' C18' C19' C1' 1.4(9) . . . 2_656 ?
C32' C18' C19' C1' -178.0(5) . . . 2_656 ?
C17' C18' C19' S1' -178.8(4) . . . . ?
C32' C18' C19' S1' 1.7(6) . . . . ?
C3' S1' C19' C18' 179.6(4) 2_656 . . . ?
C3' S1' C19' C1' -0.6(4) 2_656 . . 2_656 ?
C3' C4' C20' C21' 72.5(6) . . . . ?
C5' C4' C20' C21' -109.5(5) . . . . ?
C3' C4' C20' C25' -104.9(5) . . . . ?
C5' C4' C20' C25' 73.2(6) . . . . ?
C25' C20' C21' C22' -1.3(7) . . . . ?
C4' C20' C21' C22' -178.6(4) . . . . ?
C20' C21' C22' C23' 1.2(8) . . . . ?
C21' C22' C23' C24' -0.3(8) . . . . ?
C22' C23' C24' C25' -0.6(7) . . . . ?
C23' C24' C25' C20' 0.5(7) . . . . ?
C21' C20' C25' C24' 0.4(7) . . . . ?
C4' C20' C25' C24' 177.8(4) . . . . ?
C10' C9' C26' C27' 103.8(6) . . . . ?
C8' C9' C26' C27' -80.1(8) . . . . ?
C10' C9' C26' C31' -74.0(6) . . . . ?
C8' C9' C26' C31' 102.1(6) . . . . ?
C31' C26' C27' F1' 178.3(8) . . . . ?
C9' C26' C27' F1' 0.5(8) . . . . ?
C31' C26' C27' C28' 0.0 . . . . ?
C9' C26' C27' C28' -177.8(8) . . . . ?
F1' C27' C28' F2' -1.7(8) . . . . ?
C26' C27' C28' F2' 176.5(7) . . . . ?
F1' C27' C28' C29' -178.2(8) . . . . ?
C26' C27' C28' C29' 0.0 . . . . ?
F2' C28' C29' F3' 3.2(8) . . . . ?
C27' C28' C29' F3' 179.5(7) . . . . ?
F2' C28' C29' C30' -176.3(8) . . . . ?
C27' C28' C29' C30' 0.0 . . . . ?
F3' C29' C30' F4' 0.7(9) . . . . ?
C28' C29' C30' F4' -179.8(8) . . . . ?
F3' C29' C30' C31' -179.5(8) . . . . ?
C28' C29' C30' C31' 0.0 . . . . ?
F4' C30' C31' F5' -1.0(9) . . . . ?
C29' C30' C31' F5' 179.2(10) . . . . ?
F4' C30' C31' C26' 179.8(8) . . . . ?
C29' C30' C31' C26' 0.0 . . . . ?
C27' C26' C31' F5' -179.2(10) . . . . ?
C9' C26' C31' F5' -1.3(8) . . . . ?
C27' C26' C31' C30' 0.0 . . . . ?
C9' C26' C31' C30' 177.9(8) . . . . ?
C10' C9' C26" C27" 93.3(6) . . . . ?
C8' C9' C26" C27" -83.0(7) . . . . ?
C10' C9' C26" C31" -85.7(6) . . . . ?
C8' C9' C26" C31" 98.0(6) . . . . ?
C31" C26" C27" F1" 179.4(9) . . . . ?
C9' C26" C27" F1" 0.4(8) . . . . ?
C31" C26" C27" C28" 0.0 . . . . ?
C9' C26" C27" C28" -179.0(8) . . . . ?
F1" C27" C28" F2" -1.0(8) . . . . ?
C26" C27" C28" F2" 178.4(7) . . . . ?
F1" C27" C28" C29" -179.4(8) . . . . ?
C26" C27" C28" C29" 0.0 . . . . ?
F2" C28" C29" F3" 1.0(8) . . . . ?
C27" C28" C29" F3" 179.4(7) . . . . ?
F2" C28" C29" C30" -178.5(7) . . . . ?
C27" C28" C29" C30" 0.0 . . . . ?
F3" C29" C30" F4" -2.5(8) . . . . ?
C28" C29" C30" F4" 177.0(8) . . . . ?
F3" C29" C30" C31" -179.4(7) . . . . ?
C28" C29" C30" C31" 0.0 . . . . ?
F4" C30" C31" F5" -0.2(8) . . . . ?
C29" C30" C31" F5" 176.8(9) . . . . ?
F4" C30" C31" C26" -177.0(8) . . . . ?
C29" C30" C31" C26" 0.0 . . . . ?
C27" C26" C31" F5" -176.7(9) . . . . ?
C9' C26" C31" F5" 2.3(8) . . . . ?
C27" C26" C31" C30" 0.0 . . . . ?
C9' C26" C31" C30" 179.0(8) . . . . ?
C17' C18' C32' C37' 83.6(5) . . . . ?
C19' C18' C32' C37' -96.9(6) . . . . ?
C17' C18' C32' C33' -95.0(5) . . . . ?
C19' C18' C32' C33' 84.5(6) . . . . ?
C37' C32' C33' F6' -177.8(4) . . . . ?
C18' C32' C33' F6' 0.9(7) . . . . ?
C37' C32' C33' C34' -0.2(7) . . . . ?
C18' C32' C33' C34' 178.5(4) . . . . ?
F6' C33' C34' F7' -0.2(7) . . . . ?
C32' C33' C34' F7' -177.8(4) . . . . ?
F6' C33' C34' C35' 177.4(5) . . . . ?
C32' C33' C34' C35' -0.3(8) . . . . ?
F7' C34' C35' F8' -1.1(7) . . . . ?
C33' C34' C35' F8' -178.6(4) . . . . ?
F7' C34' C35' C36' 177.6(4) . . . . ?
C33' C34' C35' C36' 0.1(8) . . . . ?
F8' C35' C36' F9' -1.9(7) . . . . ?
C34' C35' C36' F9' 179.4(5) . . . . ?
F8' C35' C36' C37' 179.3(4) . . . . ?
C34' C35' C36' C37' 0.6(8) . . . . ?
C33' C32' C37' F10' -179.9(4) . . . . ?
C18' C32' C37' F10' 1.4(6) . . . . ?
C33' C32' C37' C36' 1.0(7) . . . . ?
C18' C32' C37' C36' -177.7(4) . . . . ?
F9' C36' C37' F10' 0.9(7) . . . . ?
C35' C36' C37' F10' 179.7(4) . . . . ?
F9' C36' C37' C32' -180.0(4) . . . . ?
C35' C36' C37' C32' -1.2(7) . . . . ?
C43 C38 C39 C40 -1.6(11) . . . . ?
C38 C39 C40 C41 2.6(10) . . . . ?
C39 C40 C41 C42 -0.7(10) . . . . ?
C40 C41 C42 C43 -2.2(10) . . . . ?
C39 C38 C43 C42 -1.4(10) . . . . ?
C41 C42 C43 C38 3.3(10) . . . . ?
C49 C44 C45 C46 -0.2(10) . . . . ?
C44 C45 C46 C47 -0.3(10) . . . . ?
C45 C46 C47 C48 0.7(9) . . . . ?
C46 C47 C48 C49 -0.5(9) . . . . ?
C45 C44 C49 C48 0.4(10) . . . . ?
C47 C48 C49 C44 0.0(10) . . . . ?
C55 C50 C51 C52 -1.7(9) . . . . ?
C50 C51 C52 C53 2.1(8) . . . . ?
C51 C52 C53 C54 -2.3(9) . . . . ?
C52 C53 C54 C55 2.1(9) . . . . ?
C51 C50 C55 C54 1.5(9) . . . . ?
C53 C54 C55 C50 -1.7(9) . . . . ?
C61 C56 C57 C58 -0.7(9) . . . . ?
C56 C57 C58 C59 0.0(8) . . . . ?
C57 C58 C59 C60 0.7(8) . . . . ?
C58 C59 C60 C61 -0.7(8) . . . . ?
C57 C56 C61 C60 0.7(8) . . . . ?
C59 C60 C61 C56 0.0(8) . . . . ?
C67 C62 C63 C64 0.7(8) . . . . ?
C62 C63 C64 C65 -0.5(9) . . . . ?
C63 C64 C65 C66 0.4(9) . . . . ?
C64 C65 C66 C67 -0.5(8) . . . . ?
C63 C62 C67 C66 -0.8(8) . . . . ?
C65 C66 C67 C62 0.7(8) . . . . ?

_refine_diff_density_max         0.598
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.100



####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 2051835'
loop_
_audit_author_name
_audit_author_address
'Madan Ambhore'
;Indian institute of science education and research,pune
India
;
_audit_update_record             
;
2022-06-21 deposited with the CCDC.	2022-07-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_DIFMN02_mp1_a               
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: The overall quality of the data is very poor, 
leading to spurious peaks and holes of residual electron density.
;
_vrf_RINTA01_mp1_a               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The overall quality of the data is very poor.
;
_vrf_PLAT020_mp1_a               
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.236 Report
RESPONSE: The overall quality of the data is very poor.
;
_vrf_PLAT026_mp1_a               
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 36% Check
RESPONSE: The overall quality of the data is very poor due to bad quality crystals.
;
_vrf_PLAT084_mp1_a               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.39 Report
RESPONSE: The overall quality of the data is very poor due to bad quality crystals.
;
_vrf_PLAT098_mp1_a               
;
PROBLEM: Large Reported Min. (Negative) Residual Density -1.83 eA-3
RESPONSE: The overall quality of the data is very poor, 
leading to spurious peaks and holes of residual electron density.
;
_vrf_PLAT213_mp1_a               
;
PROBLEM: Atom F18 has ADP max/min Ratio ..... 4.1 oblate
RESPONSE: This is due to poor quality of X-ray intensity data.
;
_vrf_PLAT340_mp1_a               
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01278 Ang.
RESPONSE: The overall quality of the data is very poor.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H26 F20 O4 S4, 3(C H Cl3)'
_chemical_formula_sum            'C77 H29 Cl9 F20 O4 S4'
_chemical_formula_weight         1845.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.895(6)
_cell_length_b                   15.650(7)
_cell_length_c                   17.908(8)
_cell_angle_alpha                106.352(9)
_cell_angle_beta                 94.537(9)
_cell_angle_gamma                100.804(10)
_cell_volume                     3634(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2140
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      19.65

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.016
_exptl_absorpt_coefficient_mu    0.566
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0521
_exptl_absorpt_correction_T_max  0.0961
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              micro-focus
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'D8 VENTURE APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS-Photon 100'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64035
_diffrn_reflns_av_unetI/netI     0.2900
_diffrn_reflns_av_R_equivalents  0.2357
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.535
_diffrn_reflns_theta_max         28.554
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18129
_reflns_number_gt                6524
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1902P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0032(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         18129
_refine_ls_number_parameters     1008
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.2931
_refine_ls_R_factor_gt           0.1205
_refine_ls_wR_factor_ref         0.3915
_refine_ls_wR_factor_gt          0.2935
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.31605(16) 0.58320(14) 0.57789(13) 0.0280(5) Uani 1 1 d . . . . .
S2 S 0.49438(16) 0.51284(14) 0.66206(12) 0.0261(5) Uani 1 1 d . . . . .
S3 S 0.30766(16) 0.12949(14) 0.25153(12) 0.0281(5) Uani 1 1 d . . . . .
S4 S 0.54363(17) -0.01112(15) 0.28515(13) 0.0312(6) Uani 1 1 d . . . . .
F1 F 0.1051(3) 0.7325(3) 0.6852(3) 0.0305(12) Uani 1 1 d . . . . .
F2 F 0.0005(4) 0.8621(3) 0.7173(3) 0.0403(13) Uani 1 1 d . . . . .
F3 F -0.0539(4) 0.9354(4) 0.6055(3) 0.0474(16) Uani 1 1 d . . . . .
F4 F -0.0046(4) 0.8765(4) 0.4583(3) 0.0432(14) Uani 1 1 d . . . . .
F5 F 0.1005(4) 0.7469(3) 0.4243(3) 0.0338(12) Uani 1 1 d . . . . .
F6 F 0.2492(4) 0.2750(3) 0.0310(3) 0.0459(15) Uani 1 1 d . . . . .
F7 F 0.1948(5) 0.2278(4) -0.1235(3) 0.063(2) Uani 1 1 d . . . . .
F8 F 0.0922(5) 0.0578(4) -0.2042(3) 0.0670(19) Uani 1 1 d . U . . .
F9 F 0.0413(6) -0.0653(5) -0.1247(4) 0.076(2) Uani 1 1 d . U . . .
F10 F 0.0965(5) -0.0195(4) 0.0303(3) 0.062(2) Uani 1 1 d . . . . .
F11 F 0.5162(4) -0.1948(3) 0.3382(3) 0.0365(13) Uani 1 1 d . . . . .
F12 F 0.5674(4) -0.3414(3) 0.2440(3) 0.0453(14) Uani 1 1 d . . . . .
F13 F 0.7586(4) -0.3371(3) 0.2219(3) 0.0432(14) Uani 1 1 d . . . . .
F14 F 0.8987(4) -0.1818(4) 0.2937(3) 0.0394(13) Uani 1 1 d . . . . .
F15 F 0.8479(4) -0.0319(3) 0.3827(3) 0.0385(13) Uani 1 1 d . . . . .
F16 F 0.8454(4) 0.4861(3) 0.7810(3) 0.0394(14) Uani 1 1 d . . . . .
F17 F 0.9507(4) 0.5354(5) 0.9244(4) 0.067(2) Uani 1 1 d . . . . .
F18 F 0.8572(5) 0.5662(5) 1.0538(4) 0.080(2) Uani 1 1 d . . . . .
F19 F 0.6564(5) 0.5416(4) 1.0395(3) 0.0563(17) Uani 1 1 d . . . . .
F20 F 0.5519(4) 0.4929(3) 0.8961(3) 0.0360(13) Uani 1 1 d . . . . .
O1 O 0.1657(4) 0.5104(4) 0.4516(3) 0.0235(13) Uani 1 1 d . . . . .
O2 O 0.1845(4) 0.2503(4) 0.2489(3) 0.0260(14) Uani 1 1 d . . . . .
O3 O 0.6877(4) 0.3294(4) 0.7207(3) 0.0251(13) Uani 1 1 d . . . . .
O4 O 0.6810(4) 0.0891(4) 0.5392(3) 0.0269(14) Uani 1 1 d . . . . .
C1 C 0.4000(6) 0.6531(5) 0.6590(5) 0.0237(19) Uani 1 1 d . . . . .
C2 C 0.3806(6) 0.7420(6) 0.6832(5) 0.029(2) Uani 1 1 d . . . . .
H2 H 0.4195 0.7900 0.7260 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3027(6) 0.7522(6) 0.6403(5) 0.030(2) Uani 1 1 d . . . . .
H3 H 0.2827 0.8087 0.6490 0.036 Uiso 1 1 calc R U . . .
C4 C 0.2517(6) 0.6704(5) 0.5800(5) 0.027(2) Uani 1 1 d . . . . .
C5 C 0.1614(6) 0.6589(5) 0.5335(5) 0.0240(19) Uani 1 1 d . . . . .
C6 C 0.1154(6) 0.5791(5) 0.4726(5) 0.0209(18) Uani 1 1 d . . . . .
C7 C 0.0238(6) 0.5519(6) 0.4241(5) 0.0260(19) Uani 1 1 d . . . . .
H7 H -0.0265 0.5857 0.4257 0.031 Uiso 1 1 calc R U . . .
C8 C 0.0209(6) 0.4656(6) 0.3731(5) 0.028(2) Uani 1 1 d . . . . .
H8 H -0.0322 0.4302 0.3333 0.034 Uiso 1 1 calc R U . . .
C9 C 0.1080(6) 0.4397(6) 0.3899(5) 0.026(2) Uani 1 1 d . . . . .
C10 C 0.1551(6) 0.3659(5) 0.3580(4) 0.0215(18) Uani 1 1 d . . . . .
C11 C 0.1367(6) 0.3195(6) 0.2792(5) 0.027(2) Uani 1 1 d . . . . .
C12 C 0.0745(6) 0.3284(6) 0.2140(5) 0.031(2) Uani 1 1 d . . . . .
H12 H 0.0323 0.3701 0.2167 0.038 Uiso 1 1 calc R U . . .
C13 C 0.0881(6) 0.2654(6) 0.1486(5) 0.031(2) Uani 1 1 d . . . . .
H13 H 0.0549 0.2546 0.0972 0.037 Uiso 1 1 calc R U . . .
C14 C 0.1583(6) 0.2186(6) 0.1675(5) 0.033(2) Uani 1 1 d . . . . .
C15 C 0.2029(6) 0.1560(6) 0.1237(5) 0.029(2) Uani 1 1 d . . . . .
C16 C 0.2776(6) 0.1145(6) 0.1518(5) 0.028(2) Uani 1 1 d . . . . .
C17 C 0.3343(7) 0.0620(6) 0.1080(5) 0.036(2) Uani 1 1 d . . . . .
H17 H 0.3287 0.0464 0.0524 0.044 Uiso 1 1 calc R U . . .
C18 C 0.4003(7) 0.0341(7) 0.1532(6) 0.041(2) Uani 1 1 d . . . . .
H18 H 0.4442 -0.0030 0.1316 0.049 Uiso 1 1 calc R U . . .
C19 C 0.3960(6) 0.0654(6) 0.2324(5) 0.032(2) Uani 1 1 d . . . . .
C20 C 0.4544(6) 0.0526(6) 0.2997(5) 0.034(2) Uani 1 1 d . . . . .
C21 C 0.4477(6) 0.0878(5) 0.3771(5) 0.0265(19) Uani 1 1 d . . . . .
H21 H 0.4019 0.1241 0.3958 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5154(6) 0.0650(6) 0.4268(5) 0.031(2) Uani 1 1 d . . . . .
H22 H 0.5211 0.0855 0.4825 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5730(6) 0.0095(6) 0.3864(5) 0.029(2) Uani 1 1 d . . . . .
C24 C 0.6505(6) -0.0264(6) 0.4162(5) 0.027(2) Uani 1 1 d . . . . .
C25 C 0.6975(6) 0.0090(5) 0.4920(5) 0.0250(19) Uani 1 1 d . . . . .
C26 C 0.7665(6) -0.0216(6) 0.5367(5) 0.030(2) Uani 1 1 d . . . . .
H26 H 0.7922 -0.0747 0.5184 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7883(6) 0.0385(6) 0.6091(5) 0.028(2) Uani 1 1 d . . . . .
H27 H 0.8315 0.0342 0.6511 0.034 Uiso 1 1 calc R U . . .
C28 C 0.7360(6) 0.1102(5) 0.6129(5) 0.026(2) Uani 1 1 d . . . . .
C29 C 0.7397(6) 0.1881(5) 0.6691(4) 0.0218(18) Uani 1 1 d . . . . .
C30 C 0.6948(6) 0.2598(6) 0.6551(5) 0.0248(19) Uani 1 1 d . . . . .
C31 C 0.6556(6) 0.2764(6) 0.5895(5) 0.0254(19) Uani 1 1 d . . . . .
H31 H 0.6499 0.2388 0.5367 0.031 Uiso 1 1 calc R U . . .
C32 C 0.6257(6) 0.3585(6) 0.6145(5) 0.031(2) Uani 1 1 d . . . . .
H32 H 0.5965 0.3878 0.5817 0.038 Uiso 1 1 calc R U . . .
C33 C 0.6456(6) 0.3898(5) 0.6948(5) 0.0238(19) Uani 1 1 d . . . . .
C34 C 0.6390(6) 0.4701(5) 0.7540(4) 0.0229(18) Uani 1 1 d . . . . .
C35 C 0.5853(6) 0.5335(5) 0.7439(4) 0.0210(18) Uani 1 1 d . . . . .
C36 C 0.5924(6) 0.6223(6) 0.7938(5) 0.0251(19) Uani 1 1 d . . . . .
H36 H 0.6358 0.6465 0.8421 0.030 Uiso 1 1 calc R U . . .
C37 C 0.5336(6) 0.6709(5) 0.7686(5) 0.0242(19) Uani 1 1 d . . . . .
H37 H 0.5339 0.7324 0.7964 0.029 Uiso 1 1 calc R U . . .
C38 C 0.4716(6) 0.6221(6) 0.6971(5) 0.0265(19) Uani 1 1 d . . . . .
C39 C 0.1060(6) 0.7337(6) 0.5532(5) 0.028(2) Uani 1 1 d . . . . .
C40 C 0.0788(6) 0.7670(6) 0.6267(5) 0.027(2) Uani 1 1 d . . . . .
C41 C 0.0261(6) 0.8333(6) 0.6450(5) 0.030(2) Uani 1 1 d . . . . .
C42 C -0.0026(6) 0.8705(6) 0.5888(6) 0.037(2) Uani 1 1 d . . . . .
C43 C 0.0229(6) 0.8394(6) 0.5131(6) 0.033(2) Uani 1 1 d . . . . .
C44 C 0.0768(6) 0.7739(6) 0.4969(5) 0.0258(19) Uani 1 1 d . . . . .
C45 C 0.2239(6) 0.3435(5) 0.4126(5) 0.0228(18) Uani 1 1 d . . . . .
C46 C 0.1933(7) 0.3298(6) 0.4815(5) 0.029(2) Uani 1 1 d . . . . .
H46 H 0.1287 0.3349 0.4929 0.034 Uiso 1 1 calc R U . . .
C47 C 0.2580(7) 0.3085(6) 0.5331(5) 0.033(2) Uani 1 1 d . . . . .
H47 H 0.2367 0.2986 0.5797 0.039 Uiso 1 1 calc R U . . .
C48 C 0.3507(7) 0.3015(6) 0.5184(5) 0.035(2) Uani 1 1 d . . . . .
H48 H 0.3938 0.2871 0.5546 0.042 Uiso 1 1 calc R U . . .
C49 C 0.3823(7) 0.3153(6) 0.4516(5) 0.035(2) Uani 1 1 d . . . . .
H49 H 0.4477 0.3108 0.4419 0.042 Uiso 1 1 calc R U . . .
C50 C 0.3196(6) 0.3358(6) 0.3973(5) 0.030(2) Uani 1 1 d . . . . .
H50 H 0.3418 0.3445 0.3506 0.035 Uiso 1 1 calc R U . . .
C51 C 0.1751(7) 0.1293(6) 0.0351(5) 0.034(2) Uani 1 1 d . . . . .
C52 C 0.1980(7) 0.1898(6) -0.0060(5) 0.035(2) Uani 1 1 d . . . . .
C53 C 0.1693(8) 0.1675(6) -0.0863(5) 0.043(3) Uani 1 1 d . . . . .
C54 C 0.1198(9) 0.0808(7) -0.1265(5) 0.052(3) Uani 1 1 d . . . . .
C55 C 0.0952(10) 0.0185(7) -0.0863(6) 0.069(4) Uani 1 1 d . . . . .
C56 C 0.1260(8) 0.0423(7) -0.0066(6) 0.046(3) Uani 1 1 d . . . . .
C57 C 0.6802(6) -0.1078(6) 0.3631(5) 0.029(2) Uani 1 1 d . . . . .
C58 C 0.6120(7) -0.1884(6) 0.3261(5) 0.031(2) Uani 1 1 d . . . . .
C59 C 0.6361(7) -0.2646(5) 0.2792(5) 0.033(2) Uani 1 1 d . . . . .
C60 C 0.7334(7) -0.2630(6) 0.2675(5) 0.032(2) Uani 1 1 d . . . . .
C61 C 0.8044(6) -0.1832(6) 0.3034(5) 0.029(2) Uani 1 1 d . . . . .
C62 C 0.7775(6) -0.1097(6) 0.3500(5) 0.029(2) Uani 1 1 d . . . . .
C63 C 0.7971(6) 0.2057(6) 0.7493(5) 0.031(2) Uani 1 1 d . . . . .
C64 C 0.8711(7) 0.2817(7) 0.7820(6) 0.043(3) Uani 1 1 d . . . . .
H64 H 0.8848 0.3255 0.7546 0.051 Uiso 1 1 calc R U . . .
C65 C 0.9267(8) 0.2965(8) 0.8537(7) 0.059(3) Uani 1 1 d . . . . .
H65 H 0.9787 0.3492 0.8752 0.071 Uiso 1 1 calc R U . . .
C66 C 0.9047(9) 0.2325(8) 0.8939(7) 0.065(4) Uani 1 1 d . . . . .
H66 H 0.9400 0.2422 0.9442 0.078 Uiso 1 1 calc R U . . .
C67 C 0.8321(8) 0.1559(7) 0.8605(6) 0.044(3) Uani 1 1 d . . . . .
H67 H 0.8196 0.1110 0.8868 0.053 Uiso 1 1 calc R U . . .
C68 C 0.7767(7) 0.1425(7) 0.7892(6) 0.040(2) Uani 1 1 d . . . . .
H68 H 0.7247 0.0899 0.7677 0.049 Uiso 1 1 calc R U . . .
C69 C 0.6949(6) 0.4909(5) 0.8338(5) 0.029(2) Uani 1 1 d . . . . .
C70 C 0.7966(6) 0.4984(6) 0.8432(5) 0.030(2) Uani 1 1 d . . . . .
C71 C 0.8511(7) 0.5236(7) 0.9182(6) 0.044(3) Uani 1 1 d . . . . .
C72 C 0.8050(9) 0.5374(8) 0.9817(6) 0.056(3) Uani 1 1 d . . . . .
C73 C 0.7029(7) 0.5281(7) 0.9760(5) 0.039(2) Uani 1 1 d . . . . .
C74 C 0.6501(7) 0.5038(6) 0.9012(5) 0.032(2) Uani 1 1 d . . . . .
C75 C 0.2833(9) 0.8392(8) 0.8640(7) 0.061(3) Uani 1 1 d . . . . .
H75 H 0.2609 0.7787 0.8226 0.073 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3978(4) 0.8463(3) 0.9021(3) 0.1232(10) Uani 1 1 d . . . . .
Cl2 Cl 0.2029(4) 0.8430(3) 0.9367(3) 0.1232(10) Uani 1 1 d . . . . .
Cl3 Cl 0.2723(4) 0.9220(3) 0.8209(3) 0.1232(10) Uani 1 1 d . . . . .
C76 C 0.7986(10) 0.4653(10) 0.1651(10) 0.087(5) Uani 1 1 d . . . . .
H76 H 0.7633 0.5082 0.1479 0.105 Uiso 1 1 calc R U . . .
Cl4 Cl 0.8127(4) 0.3798(3) 0.0805(4) 0.1280(18) Uani 1 1 d . U . . .
Cl5 Cl 0.7282(5) 0.4167(5) 0.2227(4) 0.167(3) Uani 1 1 d . U . . .
Cl6 Cl 0.9148(3) 0.5276(4) 0.2177(3) 0.1091(15) Uani 1 1 d . U . . .
C77 C 0.5146(18) 0.7312(16) 0.0777(14) 0.055(6) Uiso 0.5 1 d . . P A 1
H77 H 0.5616 0.7033 0.1034 0.066 Uiso 0.5 1 calc R U P A 1
Cl7 Cl 0.4026(6) 0.7465(6) 0.1218(5) 0.065(2) Uiso 0.5 1 d . . P A 1
Cl8 Cl 0.5616(5) 0.8510(4) 0.0751(4) 0.0581(16) Uiso 0.5 1 d . . P A 1
Cl9 Cl 0.4749(8) 0.6796(7) -0.0270(6) 0.0695(10) Uiso 0.4 1 d . . P A 1
C77' C 0.455(2) 0.7537(18) 0.0582(16) 0.0695(10) Uiso 0.5 1 d . . P B 2
H77' H 0.4106 0.7851 0.0336 0.083 Uiso 0.5 1 calc R U P B 2
Cl7' Cl 0.4189(7) 0.7376(6) 0.1391(5) 0.0695(10) Uiso 0.5 1 d . . P B 2
Cl8' Cl 0.5934(5) 0.8341(5) 0.1012(4) 0.0695(10) Uiso 0.5 1 d . . P B 2
Cl9' Cl 0.4819(5) 0.6603(5) -0.0108(4) 0.0695(10) Uiso 0.6 1 d . . P B 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
S1 C1 1.740(8) . ?
S1 C4 1.761(8) . ?
S2 C38 1.747(8) . ?
S2 C35 1.771(7) . ?
S3 C19 1.722(9) . ?
S3 C16 1.740(8) . ?
S4 C20 1.723(9) . ?
S4 C23 1.750(9) . ?
F1 C40 1.362(9) . ?
F2 C41 1.344(10) . ?
F3 C42 1.329(10) . ?
F4 C43 1.337(10) . ?
F5 C44 1.337(10) . ?
F6 C52 1.340(10) . ?
F7 C53 1.314(11) . ?
F8 C54 1.339(10) . ?
F9 C55 1.340(11) . ?
F10 C56 1.339(12) . ?
F11 C58 1.355(10) . ?
F12 C59 1.341(10) . ?
F13 C60 1.341(10) . ?
F14 C61 1.333(10) . ?
F15 C62 1.358(9) . ?
F16 C70 1.337(11) . ?
F17 C71 1.353(11) . ?
F18 C72 1.340(10) . ?
F19 C73 1.338(11) . ?
F20 C74 1.334(10) . ?
O1 C6 1.372(9) . ?
O1 C9 1.388(9) . ?
O2 C11 1.380(10) . ?
O2 C14 1.394(9) . ?
O3 C33 1.365(9) . ?
O3 C30 1.385(10) . ?
O4 C25 1.372(9) . ?
O4 C28 1.391(9) . ?
C1 C38 1.395(11) . ?
C1 C2 1.420(11) . ?
C2 C3 1.338(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.438(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(11) . ?
C5 C6 1.408(11) . ?
C5 C39 1.496(11) . ?
C6 C7 1.403(11) . ?
C7 C8 1.392(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.435(12) . ?
C10 C11 1.371(11) . ?
C10 C45 1.472(10) . ?
C11 C12 1.450(11) . ?
C12 C13 1.355(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.353(12) . ?
C15 C16 1.452(12) . ?
C15 C51 1.521(12) . ?
C16 C17 1.373(12) . ?
C17 C18 1.385(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.481(12) . ?
C20 C21 1.357(12) . ?
C21 C22 1.407(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.437(11) . ?
C24 C25 1.369(11) . ?
C24 C57 1.509(12) . ?
C25 C26 1.434(11) . ?
C26 C27 1.343(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.438(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.334(11) . ?
C29 C30 1.451(11) . ?
C29 C63 1.513(11) . ?
C30 C31 1.367(11) . ?
C31 C32 1.390(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.369(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.422(11) . ?
C34 C35 1.388(11) . ?
C34 C69 1.489(10) . ?
C35 C36 1.406(11) . ?
C36 C37 1.348(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.412(11) . ?
C37 H37 0.9500 . ?
C39 C40 1.383(12) . ?
C39 C44 1.402(11) . ?
C40 C41 1.360(12) . ?
C41 C42 1.366(13) . ?
C42 C43 1.403(14) . ?
C43 C44 1.361(12) . ?
C45 C46 1.394(12) . ?
C45 C50 1.399(12) . ?
C46 C47 1.388(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.354(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.365(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.398(12) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.361(13) . ?
C51 C56 1.370(12) . ?
C52 C53 1.387(12) . ?
C53 C54 1.362(13) . ?
C54 C55 1.376(15) . ?
C55 C56 1.381(14) . ?
C57 C58 1.382(12) . ?
C57 C62 1.395(12) . ?
C58 C59 1.368(12) . ?
C59 C60 1.381(13) . ?
C60 C61 1.391(12) . ?
C61 C62 1.352(12) . ?
C63 C64 1.367(13) . ?
C63 C68 1.376(13) . ?
C64 C65 1.381(13) . ?
C64 H64 0.9500 . ?
C65 C66 1.392(17) . ?
C65 H65 0.9500 . ?
C66 C67 1.363(15) . ?
C66 H66 0.9500 . ?
C67 C68 1.379(13) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C74 1.383(13) . ?
C69 C70 1.388(12) . ?
C70 C71 1.401(12) . ?
C71 C72 1.334(16) . ?
C72 C73 1.391(15) . ?
C73 C74 1.390(11) . ?
C75 Cl1 1.652(13) . ?
C75 Cl3 1.708(14) . ?
C75 Cl2 1.777(13) . ?
C75 H75 1.0000 . ?
C76 Cl5 1.709(16) . ?
C76 Cl6 1.760(15) . ?
C76 Cl4 1.769(16) . ?
C76 H76 1.0000 . ?
C77 Cl9 1.81(3) . ?
C77 Cl7 1.83(3) . ?
C77 Cl8 1.88(2) . ?
C77 H77 1.0000 . ?
C77' Cl7' 1.64(3) . ?
C77' Cl9' 1.75(3) . ?
C77' Cl8' 2.05(3) . ?
C77' H77' 1.0000 . ?

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 S1 C4 91.5(4) . . ?
C38 S2 C35 91.9(4) . . ?
C19 S3 C16 91.1(4) . . ?
C20 S4 C23 91.4(4) . . ?
C6 O1 C9 108.7(6) . . ?
C11 O2 C14 108.7(6) . . ?
C33 O3 C30 107.2(6) . . ?
C25 O4 C28 108.9(6) . . ?
C38 C1 C2 125.8(7) . . ?
C38 C1 S1 123.3(6) . . ?
C2 C1 S1 110.8(6) . . ?
C3 C2 C1 114.1(7) . . ?
C3 C2 H2 123.0 . . ?
C1 C2 H2 123.0 . . ?
C2 C3 C4 114.2(7) . . ?
C2 C3 H3 122.9 . . ?
C4 C3 H3 122.9 . . ?
C5 C4 C3 126.0(7) . . ?
C5 C4 S1 124.6(6) . . ?
C3 C4 S1 109.2(6) . . ?
C4 C5 C6 124.7(7) . . ?
C4 C5 C39 118.1(7) . . ?
C6 C5 C39 117.1(7) . . ?
O1 C6 C7 108.3(7) . . ?
O1 C6 C5 118.4(7) . . ?
C7 C6 C5 133.3(7) . . ?
C8 C7 C6 106.6(7) . . ?
C8 C7 H7 126.7 . . ?
C6 C7 H7 126.7 . . ?
C9 C8 C7 109.0(7) . . ?
C9 C8 H8 125.5 . . ?
C7 C8 H8 125.5 . . ?
C8 C9 O1 107.4(7) . . ?
C8 C9 C10 137.8(7) . . ?
O1 C9 C10 114.6(6) . . ?
C11 C10 C9 120.5(7) . . ?
C11 C10 C45 122.0(7) . . ?
C9 C10 C45 117.5(7) . . ?
C10 C11 O2 119.9(7) . . ?
C10 C11 C12 132.8(8) . . ?
O2 C11 C12 107.3(7) . . ?
C13 C12 C11 106.6(7) . . ?
C13 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
C12 C13 C14 110.1(7) . . ?
C12 C13 H13 124.9 . . ?
C14 C13 H13 124.9 . . ?
C15 C14 O2 119.6(7) . . ?
C15 C14 C13 133.2(8) . . ?
O2 C14 C13 107.2(7) . . ?
C14 C15 C16 127.2(8) . . ?
C14 C15 C51 116.4(7) . . ?
C16 C15 C51 116.3(7) . . ?
C17 C16 C15 127.7(8) . . ?
C17 C16 S3 111.0(6) . . ?
C15 C16 S3 121.3(7) . . ?
C16 C17 C18 113.2(8) . . ?
C16 C17 H17 123.4 . . ?
C18 C17 H17 123.4 . . ?
C19 C18 C17 113.3(9) . . ?
C19 C18 H18 123.3 . . ?
C17 C18 H18 123.3 . . ?
C18 C19 C20 130.3(9) . . ?
C18 C19 S3 111.4(7) . . ?
C20 C19 S3 118.3(7) . . ?
C21 C20 C19 127.0(8) . . ?
C21 C20 S4 112.1(6) . . ?
C19 C20 S4 120.9(7) . . ?
C20 C21 C22 113.2(8) . . ?
C20 C21 H21 123.4 . . ?
C22 C21 H21 123.4 . . ?
C23 C22 C21 113.2(8) . . ?
C23 C22 H22 123.4 . . ?
C21 C22 H22 123.4 . . ?
C22 C23 C24 129.5(8) . . ?
C22 C23 S4 110.1(6) . . ?
C24 C23 S4 120.4(7) . . ?
C25 C24 C23 122.7(8) . . ?
C25 C24 C57 118.1(7) . . ?
C23 C24 C57 119.2(7) . . ?
C24 C25 O4 119.7(7) . . ?
C24 C25 C26 132.3(8) . . ?
O4 C25 C26 108.0(6) . . ?
C27 C26 C25 107.6(7) . . ?
C27 C26 H26 126.2 . . ?
C25 C26 H26 126.2 . . ?
C26 C27 C28 109.2(7) . . ?
C26 C27 H27 125.4 . . ?
C28 C27 H27 125.4 . . ?
C29 C28 O4 121.9(7) . . ?
C29 C28 C27 131.5(7) . . ?
O4 C28 C27 106.3(7) . . ?
C28 C29 C30 122.2(7) . . ?
C28 C29 C63 119.6(7) . . ?
C30 C29 C63 118.1(7) . . ?
C31 C30 O3 108.9(7) . . ?
C31 C30 C29 134.5(8) . . ?
O3 C30 C29 116.6(7) . . ?
C30 C31 C32 107.1(7) . . ?
C30 C31 H31 126.5 . . ?
C32 C31 H31 126.5 . . ?
C33 C32 C31 107.9(7) . . ?
C33 C32 H32 126.0 . . ?
C31 C32 H32 126.0 . . ?
O3 C33 C32 108.9(7) . . ?
O3 C33 C34 115.3(7) . . ?
C32 C33 C34 135.6(8) . . ?
C35 C34 C33 125.4(7) . . ?
C35 C34 C69 115.9(7) . . ?
C33 C34 C69 118.7(7) . . ?
C34 C35 C36 127.7(7) . . ?
C34 C35 S2 123.7(6) . . ?
C36 C35 S2 108.5(6) . . ?
C37 C36 C35 115.6(7) . . ?
C37 C36 H36 122.2 . . ?
C35 C36 H36 122.2 . . ?
C36 C37 C38 113.9(7) . . ?
C36 C37 H37 123.0 . . ?
C38 C37 H37 123.0 . . ?
C1 C38 C37 126.7(8) . . ?
C1 C38 S2 123.3(6) . . ?
C37 C38 S2 110.0(6) . . ?
C40 C39 C44 115.5(8) . . ?
C40 C39 C5 123.1(7) . . ?
C44 C39 C5 121.4(8) . . ?
C41 C40 F1 116.7(8) . . ?
C41 C40 C39 123.8(8) . . ?
F1 C40 C39 119.4(7) . . ?
F2 C41 C40 121.2(8) . . ?
F2 C41 C42 119.3(8) . . ?
C40 C41 C42 119.5(9) . . ?
F3 C42 C41 120.4(9) . . ?
F3 C42 C43 120.3(8) . . ?
C41 C42 C43 119.3(8) . . ?
F4 C43 C44 121.0(9) . . ?
F4 C43 C42 119.2(8) . . ?
C44 C43 C42 119.8(8) . . ?
F5 C44 C43 118.0(8) . . ?
F5 C44 C39 120.0(7) . . ?
C43 C44 C39 122.0(9) . . ?
C46 C45 C50 119.0(7) . . ?
C46 C45 C10 119.4(8) . . ?
C50 C45 C10 121.6(8) . . ?
C47 C46 C45 119.6(8) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C48 C47 C46 121.3(9) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C49 120.1(8) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 120.8(9) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C49 C50 C45 119.3(9) . . ?
C49 C50 H50 120.4 . . ?
C45 C50 H50 120.4 . . ?
C52 C51 C56 117.4(8) . . ?
C52 C51 C15 122.0(8) . . ?
C56 C51 C15 120.6(9) . . ?
F6 C52 C51 120.3(8) . . ?
F6 C52 C53 117.1(8) . . ?
C51 C52 C53 122.6(8) . . ?
F7 C53 C54 120.6(8) . . ?
F7 C53 C52 120.3(8) . . ?
C54 C53 C52 119.0(9) . . ?
F8 C54 C53 119.8(9) . . ?
F8 C54 C55 120.6(9) . . ?
C53 C54 C55 119.5(8) . . ?
F9 C55 C54 119.9(9) . . ?
F9 C55 C56 120.1(10) . . ?
C54 C55 C56 120.0(9) . . ?
F10 C56 C51 120.7(8) . . ?
F10 C56 C55 117.6(8) . . ?
C51 C56 C55 121.2(10) . . ?
C58 C57 C62 114.8(8) . . ?
C58 C57 C24 121.6(8) . . ?
C62 C57 C24 123.5(8) . . ?
F11 C58 C59 117.1(8) . . ?
F11 C58 C57 119.3(8) . . ?
C59 C58 C57 123.6(9) . . ?
F12 C59 C58 121.7(9) . . ?
F12 C59 C60 118.9(8) . . ?
C58 C59 C60 119.5(8) . . ?
F13 C60 C59 120.4(8) . . ?
F13 C60 C61 120.7(8) . . ?
C59 C60 C61 118.9(8) . . ?
F14 C61 C62 121.2(8) . . ?
F14 C61 C60 119.1(8) . . ?
C62 C61 C60 119.7(8) . . ?
C61 C62 F15 118.5(8) . . ?
C61 C62 C57 123.6(8) . . ?
F15 C62 C57 117.9(7) . . ?
C64 C63 C68 119.2(8) . . ?
C64 C63 C29 121.4(8) . . ?
C68 C63 C29 119.4(8) . . ?
C63 C64 C65 121.9(10) . . ?
C63 C64 H64 119.0 . . ?
C65 C64 H64 119.0 . . ?
C64 C65 C66 118.4(10) . . ?
C64 C65 H65 120.8 . . ?
C66 C65 H65 120.8 . . ?
C67 C66 C65 119.6(10) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C66 C67 C68 121.3(10) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 H67 119.4 . . ?
C63 C68 C67 119.6(9) . . ?
C63 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C74 C69 C70 116.9(7) . . ?
C74 C69 C34 122.9(8) . . ?
C70 C69 C34 120.2(8) . . ?
F16 C70 C69 120.6(7) . . ?
F16 C70 C71 118.4(8) . . ?
C69 C70 C71 120.9(10) . . ?
C72 C71 F17 121.3(8) . . ?
C72 C71 C70 120.1(9) . . ?
F17 C71 C70 118.6(10) . . ?
C71 C72 F18 120.4(10) . . ?
C71 C72 C73 121.7(8) . . ?
F18 C72 C73 117.9(11) . . ?
F19 C73 C74 120.6(9) . . ?
F19 C73 C72 121.9(8) . . ?
C74 C73 C72 117.5(10) . . ?
F20 C74 C69 120.1(7) . . ?
F20 C74 C73 117.0(9) . . ?
C69 C74 C73 122.8(9) . . ?
Cl1 C75 Cl3 113.6(8) . . ?
Cl1 C75 Cl2 110.6(8) . . ?
Cl3 C75 Cl2 109.1(7) . . ?
Cl1 C75 H75 107.7 . . ?
Cl3 C75 H75 107.7 . . ?
Cl2 C75 H75 107.7 . . ?
Cl5 C76 Cl6 111.0(10) . . ?
Cl5 C76 Cl4 109.7(8) . . ?
Cl6 C76 Cl4 110.6(8) . . ?
Cl5 C76 H76 108.5 . . ?
Cl6 C76 H76 108.5 . . ?
Cl4 C76 H76 108.5 . . ?
Cl9 C77 Cl7 106.1(13) . . ?
Cl9 C77 Cl8 97.0(12) . . ?
Cl7 C77 Cl8 99.2(12) . . ?
Cl9 C77 H77 117.1 . . ?
Cl7 C77 H77 117.1 . . ?
Cl8 C77 H77 117.1 . . ?
Cl7' C77' Cl9' 117.2(17) . . ?
Cl7' C77' Cl8' 100.3(14) . . ?
Cl9' C77' Cl8' 101.2(14) . . ?
Cl7' C77' H77' 112.3 . . ?
Cl9' C77' H77' 112.3 . . ?
Cl8' C77' H77' 112.3 . . ?

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
C4 S1 C1 C38 172.8(8) . . . . ?
C4 S1 C1 C2 -3.0(7) . . . . ?
C38 C1 C2 C3 -174.7(9) . . . . ?
S1 C1 C2 C3 1.1(11) . . . . ?
C1 C2 C3 C4 2.2(13) . . . . ?
C2 C3 C4 C5 171.5(9) . . . . ?
C2 C3 C4 S1 -4.3(11) . . . . ?
C1 S1 C4 C5 -171.9(8) . . . . ?
C1 S1 C4 C3 4.1(7) . . . . ?
C3 C4 C5 C6 177.1(9) . . . . ?
S1 C4 C5 C6 -7.6(14) . . . . ?
C3 C4 C5 C39 -7.4(14) . . . . ?
S1 C4 C5 C39 167.9(7) . . . . ?
C9 O1 C6 C7 0.5(9) . . . . ?
C9 O1 C6 C5 -178.8(8) . . . . ?
C4 C5 C6 O1 -6.3(13) . . . . ?
C39 C5 C6 O1 178.1(7) . . . . ?
C4 C5 C6 C7 174.5(9) . . . . ?
C39 C5 C6 C7 -1.0(15) . . . . ?
O1 C6 C7 C8 -0.6(10) . . . . ?
C5 C6 C7 C8 178.6(9) . . . . ?
C6 C7 C8 C9 0.4(10) . . . . ?
C7 C8 C9 O1 -0.1(10) . . . . ?
C7 C8 C9 C10 -174.3(10) . . . . ?
C6 O1 C9 C8 -0.3(9) . . . . ?
C6 O1 C9 C10 175.4(7) . . . . ?
C8 C9 C10 C11 28.5(16) . . . . ?
O1 C9 C10 C11 -145.3(8) . . . . ?
C8 C9 C10 C45 -152.3(10) . . . . ?
O1 C9 C10 C45 33.9(11) . . . . ?
C9 C10 C11 O2 178.3(8) . . . . ?
C45 C10 C11 O2 -0.9(13) . . . . ?
C9 C10 C11 C12 -0.2(15) . . . . ?
C45 C10 C11 C12 -179.4(9) . . . . ?
C14 O2 C11 C10 -176.1(8) . . . . ?
C14 O2 C11 C12 2.7(9) . . . . ?
C10 C11 C12 C13 178.1(10) . . . . ?
O2 C11 C12 C13 -0.5(10) . . . . ?
C11 C12 C13 C14 -2.0(11) . . . . ?
C11 O2 C14 C15 174.0(8) . . . . ?
C11 O2 C14 C13 -3.9(10) . . . . ?
C12 C13 C14 C15 -173.8(11) . . . . ?
C12 C13 C14 O2 3.7(11) . . . . ?
O2 C14 C15 C16 0.8(15) . . . . ?
C13 C14 C15 C16 178.1(10) . . . . ?
O2 C14 C15 C51 -176.3(8) . . . . ?
C13 C14 C15 C51 1.0(16) . . . . ?
C14 C15 C16 C17 -169.1(10) . . . . ?
C51 C15 C16 C17 8.0(14) . . . . ?
C14 C15 C16 S3 9.5(14) . . . . ?
C51 C15 C16 S3 -173.4(7) . . . . ?
C19 S3 C16 C17 0.3(7) . . . . ?
C19 S3 C16 C15 -178.6(8) . . . . ?
C15 C16 C17 C18 178.8(9) . . . . ?
S3 C16 C17 C18 0.1(10) . . . . ?
C16 C17 C18 C19 -0.5(12) . . . . ?
C17 C18 C19 C20 -178.8(9) . . . . ?
C17 C18 C19 S3 0.7(11) . . . . ?
C16 S3 C19 C18 -0.6(8) . . . . ?
C16 S3 C19 C20 179.1(8) . . . . ?
C18 C19 C20 C21 178.2(10) . . . . ?
S3 C19 C20 C21 -1.3(13) . . . . ?
C18 C19 C20 S4 -0.8(14) . . . . ?
S3 C19 C20 S4 179.6(5) . . . . ?
C23 S4 C20 C21 0.2(7) . . . . ?
C23 S4 C20 C19 179.4(8) . . . . ?
C19 C20 C21 C22 -178.4(9) . . . . ?
S4 C20 C21 C22 0.7(10) . . . . ?
C20 C21 C22 C23 -1.6(11) . . . . ?
C21 C22 C23 C24 178.8(9) . . . . ?
C21 C22 C23 S4 1.7(10) . . . . ?
C20 S4 C23 C22 -1.0(7) . . . . ?
C20 S4 C23 C24 -178.5(8) . . . . ?
C22 C23 C24 C25 -17.8(15) . . . . ?
S4 C23 C24 C25 159.2(8) . . . . ?
C22 C23 C24 C57 160.6(9) . . . . ?
S4 C23 C24 C57 -22.4(12) . . . . ?
C23 C24 C25 O4 -9.2(14) . . . . ?
C57 C24 C25 O4 172.4(8) . . . . ?
C23 C24 C25 C26 171.2(10) . . . . ?
C57 C24 C25 C26 -7.2(16) . . . . ?
C28 O4 C25 C24 179.5(8) . . . . ?
C28 O4 C25 C26 -0.8(10) . . . . ?
C24 C25 C26 C27 -179.1(10) . . . . ?
O4 C25 C26 C27 1.3(11) . . . . ?
C25 C26 C27 C28 -1.2(11) . . . . ?
C25 O4 C28 C29 175.1(9) . . . . ?
C25 O4 C28 C27 0.1(10) . . . . ?
C26 C27 C28 C29 -173.6(10) . . . . ?
C26 C27 C28 O4 0.7(10) . . . . ?
O4 C28 C29 C30 -6.1(14) . . . . ?
C27 C28 C29 C30 167.4(9) . . . . ?
O4 C28 C29 C63 177.4(8) . . . . ?
C27 C28 C29 C63 -9.1(16) . . . . ?
C33 O3 C30 C31 -1.2(9) . . . . ?
C33 O3 C30 C29 178.9(7) . . . . ?
C28 C29 C30 C31 -11.4(16) . . . . ?
C63 C29 C30 C31 165.2(9) . . . . ?
C28 C29 C30 O3 168.4(8) . . . . ?
C63 C29 C30 O3 -15.0(11) . . . . ?
O3 C30 C31 C32 1.4(10) . . . . ?
C29 C30 C31 C32 -178.8(10) . . . . ?
C30 C31 C32 C33 -1.0(10) . . . . ?
C30 O3 C33 C32 0.6(9) . . . . ?
C30 O3 C33 C34 -175.4(7) . . . . ?
C31 C32 C33 O3 0.2(10) . . . . ?
C31 C32 C33 C34 175.1(10) . . . . ?
O3 C33 C34 C35 -169.0(8) . . . . ?
C32 C33 C34 C35 16.4(17) . . . . ?
O3 C33 C34 C69 12.3(12) . . . . ?
C32 C33 C34 C69 -162.3(10) . . . . ?
C33 C34 C35 C36 -165.1(9) . . . . ?
C69 C34 C35 C36 13.7(14) . . . . ?
C33 C34 C35 S2 14.6(13) . . . . ?
C69 C34 C35 S2 -166.7(7) . . . . ?
C38 S2 C35 C34 -179.1(8) . . . . ?
C38 S2 C35 C36 0.6(7) . . . . ?
C34 C35 C36 C37 177.9(9) . . . . ?
S2 C35 C36 C37 -1.8(10) . . . . ?
C35 C36 C37 C38 2.4(12) . . . . ?
C2 C1 C38 C37 3.9(16) . . . . ?
S1 C1 C38 C37 -171.3(7) . . . . ?
C2 C1 C38 S2 -177.7(7) . . . . ?
S1 C1 C38 S2 7.1(12) . . . . ?
C36 C37 C38 C1 176.7(9) . . . . ?
C36 C37 C38 S2 -1.8(10) . . . . ?
C35 S2 C38 C1 -178.0(8) . . . . ?
C35 S2 C38 C37 0.6(7) . . . . ?
C4 C5 C39 C40 -55.7(12) . . . . ?
C6 C5 C39 C40 120.2(9) . . . . ?
C4 C5 C39 C44 125.4(9) . . . . ?
C6 C5 C39 C44 -58.8(12) . . . . ?
C44 C39 C40 C41 0.9(12) . . . . ?
C5 C39 C40 C41 -178.1(8) . . . . ?
C44 C39 C40 F1 -179.3(7) . . . . ?
C5 C39 C40 F1 1.7(12) . . . . ?
F1 C40 C41 F2 -0.8(12) . . . . ?
C39 C40 C41 F2 179.1(7) . . . . ?
F1 C40 C41 C42 -179.9(7) . . . . ?
C39 C40 C41 C42 -0.1(13) . . . . ?
F2 C41 C42 F3 1.0(12) . . . . ?
C40 C41 C42 F3 -179.8(8) . . . . ?
F2 C41 C42 C43 -179.1(8) . . . . ?
C40 C41 C42 C43 0.1(13) . . . . ?
F3 C42 C43 F4 0.5(13) . . . . ?
C41 C42 C43 F4 -179.5(8) . . . . ?
F3 C42 C43 C44 179.0(8) . . . . ?
C41 C42 C43 C44 -1.0(13) . . . . ?
F4 C43 C44 F5 -0.8(12) . . . . ?
C42 C43 C44 F5 -179.3(7) . . . . ?
F4 C43 C44 C39 -179.7(7) . . . . ?
C42 C43 C44 C39 1.9(13) . . . . ?
C40 C39 C44 F5 179.4(7) . . . . ?
C5 C39 C44 F5 -1.6(12) . . . . ?
C40 C39 C44 C43 -1.8(12) . . . . ?
C5 C39 C44 C43 177.2(8) . . . . ?
C11 C10 C45 C46 -129.7(9) . . . . ?
C9 C10 C45 C46 51.1(11) . . . . ?
C11 C10 C45 C50 50.5(11) . . . . ?
C9 C10 C45 C50 -128.7(9) . . . . ?
C50 C45 C46 C47 -0.3(12) . . . . ?
C10 C45 C46 C47 179.9(7) . . . . ?
C45 C46 C47 C48 0.6(13) . . . . ?
C46 C47 C48 C49 -0.2(14) . . . . ?
C47 C48 C49 C50 -0.6(13) . . . . ?
C48 C49 C50 C45 0.9(13) . . . . ?
C46 C45 C50 C49 -0.4(12) . . . . ?
C10 C45 C50 C49 179.4(7) . . . . ?
C14 C15 C51 C52 65.6(13) . . . . ?
C16 C15 C51 C52 -111.8(10) . . . . ?
C14 C15 C51 C56 -114.7(11) . . . . ?
C16 C15 C51 C56 67.9(12) . . . . ?
C56 C51 C52 F6 -177.5(9) . . . . ?
C15 C51 C52 F6 2.2(15) . . . . ?
C56 C51 C52 C53 3.2(16) . . . . ?
C15 C51 C52 C53 -177.1(9) . . . . ?
F6 C52 C53 F7 2.0(15) . . . . ?
C51 C52 C53 F7 -178.7(10) . . . . ?
F6 C52 C53 C54 178.0(10) . . . . ?
C51 C52 C53 C54 -2.7(17) . . . . ?
F7 C53 C54 F8 -3.5(18) . . . . ?
C52 C53 C54 F8 -179.5(10) . . . . ?
F7 C53 C54 C55 179.0(12) . . . . ?
C52 C53 C54 C55 3.0(19) . . . . ?
F8 C54 C55 F9 -2(2) . . . . ?
C53 C54 C55 F9 175.9(12) . . . . ?
F8 C54 C55 C56 178.5(12) . . . . ?
C53 C54 C55 C56 -4(2) . . . . ?
C52 C51 C56 F10 -176.4(9) . . . . ?
C15 C51 C56 F10 3.9(16) . . . . ?
C52 C51 C56 C55 -4.1(17) . . . . ?
C15 C51 C56 C55 176.2(11) . . . . ?
F9 C55 C56 F10 -3(2) . . . . ?
C54 C55 C56 F10 177.1(12) . . . . ?
F9 C55 C56 C51 -175.3(11) . . . . ?
C54 C55 C56 C51 5(2) . . . . ?
C25 C24 C57 C58 123.0(9) . . . . ?
C23 C24 C57 C58 -55.5(12) . . . . ?
C25 C24 C57 C62 -54.1(13) . . . . ?
C23 C24 C57 C62 127.4(9) . . . . ?
C62 C57 C58 F11 176.9(8) . . . . ?
C24 C57 C58 F11 -0.5(13) . . . . ?
C62 C57 C58 C59 -0.7(13) . . . . ?
C24 C57 C58 C59 -178.1(8) . . . . ?
F11 C58 C59 F12 2.7(13) . . . . ?
C57 C58 C59 F12 -179.6(8) . . . . ?
F11 C58 C59 C60 -177.4(8) . . . . ?
C57 C58 C59 C60 0.3(14) . . . . ?
F12 C59 C60 F13 -0.3(13) . . . . ?
C58 C59 C60 F13 179.8(8) . . . . ?
F12 C59 C60 C61 179.5(8) . . . . ?
C58 C59 C60 C61 -0.4(13) . . . . ?
F13 C60 C61 F14 -1.6(13) . . . . ?
C59 C60 C61 F14 178.6(8) . . . . ?
F13 C60 C61 C62 -179.1(8) . . . . ?
C59 C60 C61 C62 1.1(13) . . . . ?
F14 C61 C62 F15 4.3(13) . . . . ?
C60 C61 C62 F15 -178.3(7) . . . . ?
F14 C61 C62 C57 -179.1(8) . . . . ?
C60 C61 C62 C57 -1.7(14) . . . . ?
C58 C57 C62 C61 1.5(13) . . . . ?
C24 C57 C62 C61 178.8(8) . . . . ?
C58 C57 C62 F15 178.1(7) . . . . ?
C24 C57 C62 F15 -4.6(13) . . . . ?
C28 C29 C63 C64 123.8(10) . . . . ?
C30 C29 C63 C64 -52.8(12) . . . . ?
C28 C29 C63 C68 -54.0(13) . . . . ?
C30 C29 C63 C68 129.4(9) . . . . ?
C68 C63 C64 C65 0.5(16) . . . . ?
C29 C63 C64 C65 -177.3(10) . . . . ?
C63 C64 C65 C66 -1.2(18) . . . . ?
C64 C65 C66 C67 2.4(19) . . . . ?
C65 C66 C67 C68 -3.1(18) . . . . ?
C64 C63 C68 C67 -1.1(15) . . . . ?
C29 C63 C68 C67 176.8(9) . . . . ?
C66 C67 C68 C63 2.5(16) . . . . ?
C35 C34 C69 C74 57.5(12) . . . . ?
C33 C34 C69 C74 -123.6(9) . . . . ?
C35 C34 C69 C70 -122.3(9) . . . . ?
C33 C34 C69 C70 56.6(12) . . . . ?
C74 C69 C70 F16 179.4(8) . . . . ?
C34 C69 C70 F16 -0.8(12) . . . . ?
C74 C69 C70 C71 -3.9(13) . . . . ?
C34 C69 C70 C71 175.9(8) . . . . ?
F16 C70 C71 C72 179.3(9) . . . . ?
C69 C70 C71 C72 2.6(15) . . . . ?
F16 C70 C71 F17 0.7(13) . . . . ?
C69 C70 C71 F17 -176.0(8) . . . . ?
F17 C71 C72 F18 2.1(17) . . . . ?
C70 C71 C72 F18 -176.4(9) . . . . ?
F17 C71 C72 C73 178.0(10) . . . . ?
C70 C71 C72 C73 -0.5(17) . . . . ?
C71 C72 C73 F19 179.8(10) . . . . ?
F18 C72 C73 F19 -4.1(16) . . . . ?
C71 C72 C73 C74 0.0(17) . . . . ?
F18 C72 C73 C74 176.0(9) . . . . ?
C70 C69 C74 F20 -176.5(7) . . . . ?
C34 C69 C74 F20 3.7(13) . . . . ?
C70 C69 C74 C73 3.5(13) . . . . ?
C34 C69 C74 C73 -176.3(8) . . . . ?
F19 C73 C74 F20 -1.4(13) . . . . ?
C72 C73 C74 F20 178.5(9) . . . . ?
F19 C73 C74 C69 178.6(8) . . . . ?
C72 C73 C74 C69 -1.5(15) . . . . ?

_refine_diff_density_max         1.653
_refine_diff_density_min         -1.828
_refine_diff_density_rms         0.150



