# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 2293502'
loop_
_audit_author_name
_audit_author_address
'Pragati Shukla'
;Indian Institute of Science Education and Research PUNE
India
;
_audit_update_record             
;
2023-09-07 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H20 F20 O4 S6'
_chemical_formula_sum            'C68 H20 F20 O4 S6'
_chemical_formula_weight         1473.20

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   18.288(4)
_cell_length_b                   24.723(5)
_cell_length_c                   6.9501(15)
_cell_angle_alpha                90
_cell_angle_beta                 92.813(6)
_cell_angle_gamma                90
_cell_volume                     3138.6(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8780
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Hexagonal
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.328
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67097
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_av_R_equivalents  0.1238
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.230
_diffrn_reflns_theta_max         26.796
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6679
_reflns_number_gt                4773
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0981P)²+6.1779P] 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-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0092(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6679
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1754
_refine_ls_wR_factor_gt          0.1527
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_restrained_S_all      0.915
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001

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 0.67614(5) 0.58061(4) 0.32628(13) 0.0239(2) Uani 1 1 d . . . . .
S3 S 0.35756(5) 0.59450(4) 0.56977(13) 0.0253(2) Uani 1 1 d . . . . .
S2 S 0.32375(5) 0.51391(4) 0.02162(13) 0.0261(2) Uani 1 1 d . . . . .
F1 F 0.73906(13) 0.70627(9) 0.3646(3) 0.0337(5) Uani 1 1 d . . . . .
F5 F 0.75657(13) 0.60000(10) 0.9301(3) 0.0400(6) Uani 1 1 d . . . . .
F6 F 0.17326(13) 0.57091(10) 0.9270(4) 0.0378(6) Uani 1 1 d . . . . .
F10 F 0.21867(13) 0.75907(10) 0.8934(3) 0.0374(6) Uani 1 1 d . . . . .
O2 O 0.54765(13) 0.66563(10) 0.7848(3) 0.0225(6) Uani 1 1 d . . . . .
O1 O 0.40375(13) 0.66604(10) 0.8592(3) 0.0235(6) Uani 1 1 d . . . . .
F9 F 0.08877(14) 0.77883(11) 1.0311(4) 0.0474(7) Uani 1 1 d . . . . .
F2 F 0.88388(14) 0.71784(12) 0.3826(4) 0.0544(8) Uani 1 1 d . . . . .
F8 F 0.00067(13) 0.69550(13) 1.1299(4) 0.0567(8) Uani 1 1 d . . . . .
F7 F 0.04546(14) 0.59103(13) 1.0775(5) 0.0601(8) Uani 1 1 d . . . . .
F4 F 0.90061(15) 0.61189(15) 0.9450(5) 0.0692(10) Uani 1 1 d . . . . .
F3 F 0.96604(14) 0.67127(17) 0.6742(5) 0.0802(12) Uani 1 1 d . . . . .
C19 C 0.62438(19) 0.62029(14) 0.4745(5) 0.0213(7) Uani 1 1 d . . . . .
C14 C 0.5259(2) 0.68876(14) 0.9549(5) 0.0227(8) Uani 1 1 d . . . . .
C2 C 0.4378(2) 0.46474(15) 0.1598(5) 0.0240(8) Uani 1 1 d . . . . .
H2 H 0.480078 0.442443 0.171924 0.029 Uiso 1 1 calc R U . . .
C18 C 0.65957(19) 0.64746(14) 0.6390(5) 0.0220(8) Uani 1 1 d . . . . .
C4 C 0.3515(2) 0.52603(15) 0.2593(5) 0.0231(8) Uani 1 1 d . . . . .
C20 C 0.5518(2) 0.61943(15) 0.4108(5) 0.0239(8) Uani 1 1 d . . . . .
H20 H 0.514351 0.638388 0.472631 0.029 Uiso 1 1 calc R U . . .
C1 C 0.3939(2) 0.46855(15) -0.0072(5) 0.0234(8) Uani 1 1 d . . . . .
C22 C 0.6001(2) 0.56355(15) 0.1804(5) 0.0227(8) Uani 1 1 d . . . . .
C13 C 0.4533(2) 0.68850(15) 0.9925(5) 0.0243(8) Uani 1 1 d . . . . .
C21 C 0.5389(2) 0.58760(14) 0.2448(5) 0.0222(8) Uani 1 1 d . . . . .
H21 H 0.491730 0.583278 0.183177 0.027 Uiso 1 1 calc R U . . .
C23 C 0.74144(19) 0.65279(15) 0.6466(5) 0.0224(8) Uani 1 1 d . . . . .
C3 C 0.4137(2) 0.49706(15) 0.3093(5) 0.0237(8) Uani 1 1 d . . . . .
H3 H 0.437886 0.498803 0.433222 0.028 Uiso 1 1 calc R U . . .
C28 C 0.7779(2) 0.68196(15) 0.5104(5) 0.0268(8) Uani 1 1 d . . . . .
C8 C 0.2774(2) 0.62222(16) 0.6498(5) 0.0255(8) Uani 1 1 d . . . . .
C17 C 0.62330(19) 0.66836(14) 0.7889(5) 0.0223(8) Uani 1 1 d . . . . .
C16 C 0.6479(2) 0.69472(15) 0.9619(5) 0.0240(8) Uani 1 1 d . . . . .
H16 H 0.697359 0.702550 1.000230 0.029 Uiso 1 1 calc R U . . .
C24 C 0.7861(2) 0.62943(17) 0.7920(6) 0.0307(9) Uani 1 1 d . . . . .
C5 C 0.3114(2) 0.56213(16) 0.3806(5) 0.0258(8) Uani 1 1 d . . . . .
C30 C 0.1772(2) 0.71601(17) 0.9362(5) 0.0296(9) Uani 1 1 d . . . . .
C9 C 0.2751(2) 0.65290(16) 0.8275(5) 0.0260(8) Uani 1 1 d . . . . .
C29 C 0.2019(2) 0.66395(17) 0.9034(5) 0.0275(9) Uani 1 1 d . . . . .
C11 C 0.3438(2) 0.69734(16) 1.1150(5) 0.0283(9) Uani 1 1 d . . . . .
H11 H 0.305550 0.706248 1.196949 0.034 Uiso 1 1 calc R U . . .
C15 C 0.5886(2) 0.70669(14) 1.0623(5) 0.0243(8) Uani 1 1 d . . . . .
H15 H 0.589142 0.724146 1.184138 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3349(2) 0.67130(15) 0.9314(5) 0.0251(8) Uani 1 1 d . . . . .
C6 C 0.2381(2) 0.57380(17) 0.3753(5) 0.0314(9) Uani 1 1 d . . . . .
H6 H 0.203856 0.560541 0.279327 0.038 Uiso 1 1 calc R U . . .
C12 C 0.4157(2) 0.70710(16) 1.1522(6) 0.0288(9) Uani 1 1 d . . . . .
H12 H 0.437023 0.723476 1.265186 0.035 Uiso 1 1 calc R U . . .
C7 C 0.2191(2) 0.60769(18) 0.5282(5) 0.0326(9) Uani 1 1 d . . . . .
H7 H 0.170441 0.619438 0.545647 0.039 Uiso 1 1 calc R U . . .
C27 C 0.8520(2) 0.68810(18) 0.5176(6) 0.0361(10) Uani 1 1 d . . . . .
C34 C 0.1543(2) 0.62308(18) 0.9511(6) 0.0321(9) Uani 1 1 d . . . . .
C31 C 0.1099(2) 0.72685(18) 1.0094(6) 0.0337(10) Uani 1 1 d . . . . .
C25 C 0.8608(2) 0.6353(2) 0.8020(7) 0.0418(11) Uani 1 1 d . . . . .
C26 C 0.8934(2) 0.6647(2) 0.6635(7) 0.0455(12) Uani 1 1 d . . . . .
C33 C 0.0876(2) 0.6324(2) 1.0273(6) 0.0393(10) Uani 1 1 d . . . . .
C32 C 0.0648(2) 0.6855(2) 1.0568(6) 0.0400(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C22 1.733(4) . ?
S1 C19 1.737(4) . ?
S3 C5 1.724(4) . ?
S3 C8 1.735(4) . ?
S2 C1 1.723(4) . ?
S2 C4 1.730(4) . ?
F1 C28 1.349(4) . ?
F5 C24 1.339(4) . ?
F6 C34 1.348(5) . ?
F10 C30 1.349(5) . ?
O2 C17 1.384(4) . ?
O2 C14 1.389(4) . ?
O1 C13 1.381(4) . ?
O1 C10 1.384(4) . ?
F9 C31 1.353(5) . ?
F2 C27 1.347(5) . ?
F8 C32 1.325(5) . ?
F7 C33 1.338(5) . ?
F4 C25 1.335(5) . ?
F3 C26 1.336(5) . ?
C19 C20 1.379(5) . ?
C19 C18 1.449(5) . ?
C14 C13 1.364(5) . ?
C14 C15 1.410(5) . ?
C2 C1 1.382(5) . ?
C2 C3 1.399(5) . ?
C2 H2 0.9500 . ?
C18 C17 1.364(5) . ?
C18 C23 1.501(5) . ?
C4 C3 1.373(5) . ?
C4 C5 1.452(5) . ?
C20 C21 1.407(5) . ?
C20 H20 0.9500 . ?
C1 C22 1.450(5) 3_665 ?
C22 C21 1.362(5) . ?
C13 C12 1.412(5) . ?
C21 H21 0.9500 . ?
C23 C28 1.386(5) . ?
C23 C24 1.393(5) . ?
C3 H3 0.9500 . ?
C28 C27 1.363(6) . ?
C8 C7 1.375(5) . ?
C8 C9 1.452(5) . ?
C17 C16 1.421(5) . ?
C16 C15 1.350(5) . ?
C16 H16 0.9500 . ?
C24 C25 1.373(6) . ?
C5 C6 1.370(5) . ?
C30 C31 1.381(5) . ?
C30 C29 1.387(6) . ?
C9 C10 1.359(5) . ?
C9 C29 1.487(5) . ?
C29 C34 1.385(6) . ?
C11 C12 1.348(5) . ?
C11 C10 1.431(5) . ?
C11 H11 0.9500 . ?
C15 H15 0.9500 . ?
C6 C7 1.410(5) . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
C7 H7 0.9500 . ?
C27 C26 1.364(6) . ?
C34 C33 1.372(6) . ?
C31 C32 1.364(6) . ?
C25 C26 1.367(6) . ?
C33 C32 1.396(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 S1 C19 92.24(17) . . ?
C5 S3 C8 92.16(18) . . ?
C1 S2 C4 92.21(18) . . ?
C17 O2 C14 106.9(3) . . ?
C13 O1 C10 107.3(3) . . ?
C20 C19 C18 130.1(3) . . ?
C20 C19 S1 110.2(3) . . ?
C18 C19 S1 119.7(3) . . ?
C13 C14 O2 118.9(3) . . ?
C13 C14 C15 132.4(3) . . ?
O2 C14 C15 108.7(3) . . ?
C1 C2 C3 113.2(3) . . ?
C1 C2 H2 123.4 . . ?
C3 C2 H2 123.4 . . ?
C17 C18 C19 124.4(3) . . ?
C17 C18 C23 117.5(3) . . ?
C19 C18 C23 118.2(3) . . ?
C3 C4 C5 127.5(3) . . ?
C3 C4 S2 110.6(3) . . ?
C5 C4 S2 121.9(3) . . ?
C19 C20 C21 113.1(3) . . ?
C19 C20 H20 123.4 . . ?
C21 C20 H20 123.4 . . ?
C2 C1 C22 126.5(3) . 3_665 ?
C2 C1 S2 110.6(3) . . ?
C22 C1 S2 122.7(3) 3_665 . ?
C21 C22 C1 127.5(3) . 3_665 ?
C21 C22 S1 110.5(3) . . ?
C1 C22 S1 121.8(3) 3_665 . ?
C14 C13 O1 119.1(3) . . ?
C14 C13 C12 131.7(4) . . ?
O1 C13 C12 109.2(3) . . ?
C22 C21 C20 114.0(3) . . ?
C22 C21 H21 123.0 . . ?
C20 C21 H21 123.0 . . ?
C28 C23 C24 115.3(3) . . ?
C28 C23 C18 122.2(3) . . ?
C24 C23 C18 122.5(3) . . ?
C4 C3 C2 113.4(3) . . ?
C4 C3 H3 123.3 . . ?
C2 C3 H3 123.3 . . ?
F1 C28 C27 117.6(3) . . ?
F1 C28 C23 119.5(3) . . ?
C27 C28 C23 122.9(4) . . ?
C7 C8 C9 127.3(3) . . ?
C7 C8 S3 110.0(3) . . ?
C9 C8 S3 122.6(3) . . ?
C18 C17 O2 119.3(3) . . ?
C18 C17 C16 132.4(3) . . ?
O2 C17 C16 108.3(3) . . ?
C15 C16 C17 108.0(3) . . ?
C15 C16 H16 126.0 . . ?
C17 C16 H16 126.0 . . ?
F5 C24 C25 117.2(4) . . ?
F5 C24 C23 120.2(3) . . ?
C25 C24 C23 122.7(4) . . ?
C6 C5 C4 129.5(4) . . ?
C6 C5 S3 111.4(3) . . ?
C4 C5 S3 119.0(3) . . ?
F10 C30 C31 116.7(4) . . ?
F10 C30 C29 120.3(3) . . ?
C31 C30 C29 123.0(4) . . ?
C10 C9 C8 124.8(3) . . ?
C10 C9 C29 117.7(3) . . ?
C8 C9 C29 117.5(3) . . ?
C34 C29 C30 115.1(3) . . ?
C34 C29 C9 122.6(4) . . ?
C30 C29 C9 122.4(4) . . ?
C12 C11 C10 108.6(3) . . ?
C12 C11 H11 125.7 . . ?
C10 C11 H11 125.7 . . ?
C16 C15 C14 108.1(3) . . ?
C16 C15 H15 125.9 . . ?
C14 C15 H15 125.9 . . ?
C9 C10 O1 119.9(3) . . ?
C9 C10 C11 132.7(3) . . ?
O1 C10 C11 107.4(3) . . ?
C5 C6 C7 112.4(4) . . ?
C5 C6 H6 123.8 . . ?
C7 C6 H6 123.8 . . ?
C11 C12 C13 107.4(3) . . ?
C11 C12 H12 126.3 . . ?
C13 C12 H12 126.3 . . ?
C8 C7 C6 114.0(4) . . ?
C8 C7 H7 123.0 . . ?
C6 C7 H7 123.0 . . ?
F2 C27 C28 119.9(4) . . ?
F2 C27 C26 120.4(4) . . ?
C28 C27 C26 119.7(4) . . ?
F6 C34 C33 116.6(4) . . ?
F6 C34 C29 120.0(3) . . ?
C33 C34 C29 123.4(4) . . ?
F9 C31 C32 120.3(4) . . ?
F9 C31 C30 119.4(4) . . ?
C32 C31 C30 120.3(4) . . ?
F4 C25 C26 121.0(4) . . ?
F4 C25 C24 119.8(4) . . ?
C26 C25 C24 119.2(4) . . ?
F3 C26 C25 119.5(4) . . ?
F3 C26 C27 120.3(4) . . ?
C25 C26 C27 120.2(4) . . ?
F7 C33 C34 120.4(4) . . ?
F7 C33 C32 120.0(4) . . ?
C34 C33 C32 119.5(4) . . ?
F8 C32 C31 120.7(4) . . ?
F8 C32 C33 120.6(4) . . ?
C31 C32 C33 118.7(4) . . ?

_refine_diff_density_max         0.379
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.094



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

data_platon_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2294108'
loop_
_audit_author_name
_audit_author_address
'Pragati Shukla'
;Indian Institute of Science Education and Research PUNE
India
;
_audit_update_record             
;
2023-09-11 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C94 H74 S10'
_chemical_formula_sum            'C94 H74 S10'
_chemical_formula_weight         1524.13

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   18.258(4)
_cell_length_b                   13.448(3)
_cell_length_c                   21.934(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.115(7)
_cell_angle_gamma                90
_cell_volume                     5223(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3820
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      19.81

_exptl_crystal_description       'Rod Shape'
_exptl_crystal_colour            Golden
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.969
_exptl_crystal_F_000             1596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.247
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104112
_diffrn_reflns_av_unetI/netI     0.1686
_diffrn_reflns_av_R_equivalents  0.2300
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.150
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13031
_reflns_number_gt                5509
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1000P)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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13031
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1971
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.2407
_refine_ls_wR_factor_gt          0.1860
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.016
_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_1 S 0.07806(7) 0.35219(11) 0.16693(6) 0.0473(4) Uani 1 1 d . . . . .
S2_1 S -0.10595(6) 0.33184(10) 0.14024(5) 0.0415(3) Uani 1 1 d . . . . .
S3_1 S 0.30522(6) 0.43032(11) 0.15531(5) 0.0444(4) Uani 1 1 d . . . . .
S4_1 S -0.36475(6) 0.36510(9) -0.00078(5) 0.0333(3) Uani 1 1 d . . . . .
S5_1 S 0.43567(6) 0.53062(9) 0.12365(5) 0.0332(3) Uani 1 1 d . . . . .
C1_1 C 0.0195(3) 0.3693(4) 0.0930(2) 0.0479(14) Uani 1 1 d . . . . .
C2_1 C 0.0608(3) 0.3927(5) 0.0500(2) 0.070(2) Uani 1 1 d . . . . .
H2_1 H 0.039270 0.404332 0.007651 0.084 Uiso 1 1 calc R U . . .
C3_1 C 0.1368(3) 0.3971(5) 0.0765(2) 0.0604(17) Uani 1 1 d . . . . .
H3_1 H 0.171577 0.412521 0.053254 0.072 Uiso 1 1 calc R U . . .
C4_1 C 0.1578(3) 0.3772(4) 0.1394(2) 0.0432(13) Uani 1 1 d . . . . .
C5_1 C -0.0612(3) 0.3642(4) 0.0817(2) 0.0435(13) Uani 1 1 d . . . . .
C6_1 C -0.1966(2) 0.3462(4) 0.0900(2) 0.0378(12) Uani 1 1 d . . . . .
C7_1 C -0.1869(3) 0.3760(4) 0.0302(2) 0.0502(14) Uani 1 1 d . . . . .
H7_1 H -0.227513 0.388139 -0.003884 0.060 Uiso 1 1 calc R U . . .
C8_1 C -0.1135(3) 0.3856(4) 0.0265(2) 0.0520(15) Uani 1 1 d . . . . .
H8_1 H -0.100157 0.404874 -0.010003 0.062 Uiso 1 1 calc R U . . .
C9_1 C 0.2316(2) 0.3788(4) 0.1814(2) 0.0392(12) Uani 1 1 d . . . . .
C10_1 C 0.2561(3) 0.3476(4) 0.2432(2) 0.0446(13) Uani 1 1 d . . . . .
H10_1 H 0.224759 0.317442 0.265388 0.054 Uiso 1 1 calc R U . . .
C11_1 C 0.3319(3) 0.3658(4) 0.2684(2) 0.0413(12) Uani 1 1 d . . . . .
H11_1 H 0.356388 0.348109 0.309290 0.050 Uiso 1 1 calc R U . . .
C12_1 C 0.3691(2) 0.4131(4) 0.22766(19) 0.0336(11) Uani 1 1 d . . . . .
C13_1 C -0.2597(2) 0.3274(3) 0.11359(19) 0.0331(11) Uani 1 1 d . . . . .
C14_1 C -0.3342(2) 0.3358(3) 0.07978(19) 0.0321(11) Uani 1 1 d . . . . .
C15_1 C -0.3991(2) 0.3178(3) 0.10250(19) 0.0332(11) Uani 1 1 d . . . . .
H15_1 H -0.396194 0.303149 0.144457 0.040 Uiso 1 1 calc R U . . .
C16_1 C -0.4669(2) 0.3236(3) 0.05807(19) 0.0343(11) Uani 1 1 d . . . . .
H16_1 H -0.513175 0.311696 0.067417 0.041 Uiso 1 1 calc R U . . .
C17_1 C -0.4604(2) 0.3489(3) -0.0022(2) 0.0339(11) Uani 1 1 d . . . . .
C18_1 C 0.4444(2) 0.4478(3) 0.24203(19) 0.0321(11) Uani 1 1 d . . . . .
C19_1 C 0.4790(2) 0.5000(4) 0.20233(18) 0.0341(11) Uani 1 1 d . . . . .
C20_1 C 0.5522(2) 0.5421(3) 0.21813(19) 0.0353(11) Uani 1 1 d . . . . .
H20_1 H 0.584727 0.535416 0.257794 0.042 Uiso 1 1 calc R U . . .
C21_1 C 0.5716(2) 0.5937(4) 0.17011(19) 0.0341(11) Uani 1 1 d . . . . .
H21_1 H 0.618421 0.623987 0.174413 0.041 Uiso 1 1 calc R U . . .
C22_1 C 0.5146(2) 0.5967(3) 0.11410(19) 0.0317(11) Uani 1 1 d . . . . .
C23_1 C -0.2460(2) 0.2935(4) 0.18068(19) 0.0320(11) Uani 1 1 d . . . . .
C24_1 C -0.2435(2) 0.3657(4) 0.2287(2) 0.0393(12) Uani 1 1 d . . . . .
C25_1 C -0.2354(3) 0.3325(4) 0.2900(2) 0.0442(13) Uani 1 1 d . . . . .
H25_1 H -0.234773 0.379109 0.321403 0.053 Uiso 1 1 calc R U . . .
C26_1 C -0.2283(3) 0.2343(4) 0.3059(2) 0.0457(13) Uani 1 1 d . . . . .
C27_1 C -0.2287(3) 0.1659(4) 0.2589(2) 0.0461(13) Uani 1 1 d . . . . .
H27_1 H -0.223471 0.098728 0.269080 0.055 Uiso 1 1 calc R U . . .
C28_1 C -0.2370(2) 0.1950(4) 0.1957(2) 0.0365(11) Uani 1 1 d . . . . .
C29_1 C -0.5193(2) 0.3588(3) -0.05690(19) 0.0306(10) Uani 1 1 d . . . . .
C30_1 C -0.5953(2) 0.3177(4) -0.05506(19) 0.0339(11) Uani 1 1 d . . . . .
C31_1 C -0.6565(3) 0.3808(4) -0.0577(2) 0.0468(13) Uani 1 1 d . . . . .
H31_1 H -0.649721 0.449263 -0.058686 0.056 Uiso 1 1 calc R U . . .
C32_1 C -0.7277(3) 0.3424(5) -0.0590(3) 0.0578(16) Uani 1 1 d . . . . .
H32_1 H -0.767872 0.385349 -0.060150 0.069 Uiso 1 1 calc R U . . .
C33_1 C -0.7387(3) 0.2425(5) -0.0587(3) 0.0640(17) Uani 1 1 d . . . . .
H33_1 H -0.786293 0.216681 -0.059724 0.077 Uiso 1 1 calc R U . . .
C34_1 C -0.6787(3) 0.1802(5) -0.0567(3) 0.0718(19) Uani 1 1 d . . . . .
H34_1 H -0.686457 0.111856 -0.057417 0.086 Uiso 1 1 calc R U . . .
C35_1 C -0.6068(3) 0.2165(4) -0.0538(3) 0.0552(15) Uani 1 1 d . . . . .
H35_1 H -0.566658 0.172805 -0.051008 0.066 Uiso 1 1 calc R U . . .
C36_1 C 0.4901(2) 0.4327(3) 0.30830(19) 0.0308(10) Uani 1 1 d . . . . .
C37_1 C 0.4836(3) 0.4999(4) 0.3546(2) 0.0362(11) Uani 1 1 d . . . . .
C38_1 C 0.5295(3) 0.4899(3) 0.4151(2) 0.0400(12) Uani 1 1 d . . . . .
H38_1 H 0.525466 0.535823 0.445827 0.048 Uiso 1 1 calc R U . . .
C39_1 C 0.5808(3) 0.4129(4) 0.4304(2) 0.0391(12) Uani 1 1 d . . . . .
C40_1 C 0.5862(2) 0.3458(4) 0.3841(2) 0.0366(11) Uani 1 1 d . . . . .
H40_1 H 0.620428 0.293620 0.394117 0.044 Uiso 1 1 calc R U . . .
C41_1 C 0.5421(2) 0.3537(3) 0.3230(2) 0.0336(11) Uani 1 1 d . . . . .
C42_1 C -0.2479(3) 0.4746(4) 0.2133(2) 0.0501(14) Uani 1 1 d . . . . .
H42A_1 H -0.249110 0.512135 0.250254 0.075 Uiso 1 1 calc R U . . .
H42B_1 H -0.292908 0.487664 0.181088 0.075 Uiso 1 1 calc R U . . .
H42C_1 H -0.204494 0.493712 0.198620 0.075 Uiso 1 1 calc R U . . .
C43_1 C -0.2211(3) 0.1986(5) 0.3727(2) 0.0679(18) Uani 1 1 d . . . . .
H43A_1 H -0.208087 0.253577 0.401199 0.102 Uiso 1 1 calc R U . . .
H43B_1 H -0.182413 0.148737 0.383023 0.102 Uiso 1 1 calc R U . . .
H43C_1 H -0.268350 0.170741 0.376229 0.102 Uiso 1 1 calc R U . . .
C44_1 C -0.2336(3) 0.1171(4) 0.1472(2) 0.0510(14) Uani 1 1 d . . . . .
H44A_1 H -0.235383 0.052245 0.165015 0.077 Uiso 1 1 calc R U . . .
H44B_1 H -0.187390 0.124258 0.134040 0.077 Uiso 1 1 calc R U . . .
H44C_1 H -0.275745 0.125181 0.111579 0.077 Uiso 1 1 calc R U . . .
C45_1 C 0.4303(3) 0.5864(4) 0.3397(2) 0.0596(16) Uani 1 1 d . . . . .
H45A_1 H 0.453725 0.639362 0.321988 0.089 Uiso 1 1 calc R U . . .
H45B_1 H 0.418091 0.609158 0.377507 0.089 Uiso 1 1 calc R U . . .
H45C_1 H 0.384905 0.566095 0.309996 0.089 Uiso 1 1 calc R U . . .
C46_1 C 0.6308(3) 0.4048(4) 0.4969(2) 0.0552(15) Uani 1 1 d . . . . .
H46A_1 H 0.678596 0.376437 0.495495 0.083 Uiso 1 1 calc R U . . .
H46B_1 H 0.606638 0.363099 0.521716 0.083 Uiso 1 1 calc R U . . .
H46C_1 H 0.638631 0.469800 0.515503 0.083 Uiso 1 1 calc R U . . .
C47_1 C 0.5509(3) 0.2796(4) 0.2739(2) 0.0419(12) Uani 1 1 d . . . . .
H47A_1 H 0.501943 0.257468 0.250851 0.063 Uiso 1 1 calc R U . . .
H47B_1 H 0.579637 0.223670 0.293919 0.063 Uiso 1 1 calc R U . . .
H47C_1 H 0.576683 0.310270 0.245534 0.063 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_1 C1_1 1.726(5) . ?
S1_1 C4_1 1.740(5) . ?
S2_1 C5_1 1.737(5) . ?
S2_1 C6_1 1.760(4) . ?
S3_1 C9_1 1.729(5) . ?
S3_1 C12_1 1.740(4) . ?
S4_1 C17_1 1.752(4) . ?
S4_1 C14_1 1.763(4) . ?
S5_1 C22_1 1.748(4) . ?
S5_1 C19_1 1.763(4) . ?
C1_1 C2_1 1.379(6) . ?
C1_1 C5_1 1.435(6) . ?
C2_1 C3_1 1.368(6) . ?
C2_1 H2_1 0.9300 . ?
C3_1 C4_1 1.365(6) . ?
C3_1 H3_1 0.9300 . ?
C4_1 C9_1 1.436(6) . ?
C5_1 C8_1 1.376(6) . ?
C6_1 C13_1 1.396(6) . ?
C6_1 C7_1 1.424(6) . ?
C7_1 C8_1 1.367(6) . ?
C7_1 H7_1 0.9300 . ?
C8_1 H8_1 0.9300 . ?
C9_1 C10_1 1.384(6) . ?
C10_1 C11_1 1.382(6) . ?
C10_1 H10_1 0.9300 . ?
C11_1 C12_1 1.399(6) . ?
C11_1 H11_1 0.9300 . ?
C12_1 C18_1 1.414(6) . ?
C13_1 C14_1 1.387(6) . ?
C13_1 C23_1 1.503(6) . ?
C14_1 C15_1 1.413(6) . ?
C15_1 C16_1 1.379(6) . ?
C15_1 H15_1 0.9300 . ?
C16_1 C17_1 1.399(6) . ?
C16_1 H16_1 0.9300 . ?
C17_1 C29_1 1.408(6) . ?
C18_1 C19_1 1.385(6) . ?
C18_1 C36_1 1.503(5) . ?
C19_1 C20_1 1.415(6) . ?
C20_1 C21_1 1.378(6) . ?
C20_1 H20_1 0.9300 . ?
C21_1 C22_1 1.404(5) . ?
C21_1 H21_1 0.9300 . ?
C22_1 C29_1 1.412(6) 3_565 ?
C23_1 C28_1 1.364(6) . ?
C23_1 C24_1 1.425(6) . ?
C24_1 C25_1 1.389(6) . ?
C24_1 C42_1 1.501(7) . ?
C25_1 C26_1 1.364(7) . ?
C25_1 H25_1 0.9300 . ?
C26_1 C27_1 1.381(7) . ?
C26_1 C43_1 1.517(6) . ?
C27_1 C28_1 1.413(6) . ?
C27_1 H27_1 0.9300 . ?
C28_1 C44_1 1.505(6) . ?
C29_1 C30_1 1.501(6) . ?
C30_1 C35_1 1.379(7) . ?
C30_1 C31_1 1.393(6) . ?
C31_1 C32_1 1.393(7) . ?
C31_1 H31_1 0.9300 . ?
C32_1 C33_1 1.359(8) . ?
C32_1 H32_1 0.9300 . ?
C33_1 C34_1 1.371(8) . ?
C33_1 H33_1 0.9300 . ?
C34_1 C35_1 1.387(7) . ?
C34_1 H34_1 0.9300 . ?
C35_1 H35_1 0.9300 . ?
C36_1 C37_1 1.386(6) . ?
C36_1 C41_1 1.408(6) . ?
C37_1 C38_1 1.393(6) . ?
C37_1 C45_1 1.500(7) . ?
C38_1 C39_1 1.382(6) . ?
C38_1 H38_1 0.9300 . ?
C39_1 C40_1 1.379(6) . ?
C39_1 C46_1 1.526(6) . ?
C40_1 C41_1 1.390(6) . ?
C40_1 H40_1 0.9300 . ?
C41_1 C47_1 1.505(6) . ?
C42_1 H42A_1 0.9600 . ?
C42_1 H42B_1 0.9600 . ?
C42_1 H42C_1 0.9600 . ?
C43_1 H43A_1 0.9600 . ?
C43_1 H43B_1 0.9600 . ?
C43_1 H43C_1 0.9600 . ?
C44_1 H44A_1 0.9600 . ?
C44_1 H44B_1 0.9600 . ?
C44_1 H44C_1 0.9600 . ?
C45_1 H45A_1 0.9600 . ?
C45_1 H45B_1 0.9600 . ?
C45_1 H45C_1 0.9600 . ?
C46_1 H46A_1 0.9600 . ?
C46_1 H46B_1 0.9600 . ?
C46_1 H46C_1 0.9600 . ?
C47_1 H47A_1 0.9600 . ?
C47_1 H47B_1 0.9600 . ?
C47_1 H47C_1 0.9600 . ?

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_1 S1_1 C4_1 91.6(2) . . ?
C5_1 S2_1 C6_1 92.8(2) . . ?
C9_1 S3_1 C12_1 92.7(2) . . ?
C17_1 S4_1 C14_1 93.5(2) . . ?
C22_1 S5_1 C19_1 92.9(2) . . ?
C2_1 C1_1 C5_1 127.0(4) . . ?
C2_1 C1_1 S1_1 110.8(4) . . ?
C5_1 C1_1 S1_1 122.1(4) . . ?
C3_1 C2_1 C1_1 112.8(4) . . ?
C3_1 C2_1 H2_1 123.6 . . ?
C1_1 C2_1 H2_1 123.6 . . ?
C4_1 C3_1 C2_1 115.3(4) . . ?
C4_1 C3_1 H3_1 122.4 . . ?
C2_1 C3_1 H3_1 122.4 . . ?
C3_1 C4_1 C9_1 129.5(4) . . ?
C3_1 C4_1 S1_1 109.6(3) . . ?
C9_1 C4_1 S1_1 120.9(4) . . ?
C8_1 C5_1 C1_1 127.3(4) . . ?
C8_1 C5_1 S2_1 110.6(3) . . ?
C1_1 C5_1 S2_1 122.2(4) . . ?
C13_1 C6_1 C7_1 133.7(4) . . ?
C13_1 C6_1 S2_1 118.9(3) . . ?
C7_1 C6_1 S2_1 107.4(3) . . ?
C8_1 C7_1 C6_1 115.1(4) . . ?
C8_1 C7_1 H7_1 122.5 . . ?
C6_1 C7_1 H7_1 122.5 . . ?
C7_1 C8_1 C5_1 114.1(4) . . ?
C7_1 C8_1 H8_1 122.9 . . ?
C5_1 C8_1 H8_1 122.9 . . ?
C10_1 C9_1 C4_1 130.8(4) . . ?
C10_1 C9_1 S3_1 110.7(3) . . ?
C4_1 C9_1 S3_1 118.5(3) . . ?
C11_1 C10_1 C9_1 113.0(4) . . ?
C11_1 C10_1 H10_1 123.5 . . ?
C9_1 C10_1 H10_1 123.5 . . ?
C10_1 C11_1 C12_1 114.8(4) . . ?
C10_1 C11_1 H11_1 122.6 . . ?
C12_1 C11_1 H11_1 122.6 . . ?
C11_1 C12_1 C18_1 127.2(4) . . ?
C11_1 C12_1 S3_1 108.8(3) . . ?
C18_1 C12_1 S3_1 124.0(3) . . ?
C14_1 C13_1 C6_1 125.4(4) . . ?
C14_1 C13_1 C23_1 117.1(4) . . ?
C6_1 C13_1 C23_1 117.5(4) . . ?
C13_1 C14_1 C15_1 126.5(4) . . ?
C13_1 C14_1 S4_1 125.7(3) . . ?
C15_1 C14_1 S4_1 107.7(3) . . ?
C16_1 C15_1 C14_1 115.3(4) . . ?
C16_1 C15_1 H15_1 122.4 . . ?
C14_1 C15_1 H15_1 122.4 . . ?
C15_1 C16_1 C17_1 114.4(4) . . ?
C15_1 C16_1 H16_1 122.8 . . ?
C17_1 C16_1 H16_1 122.8 . . ?
C16_1 C17_1 C29_1 127.2(4) . . ?
C16_1 C17_1 S4_1 109.1(3) . . ?
C29_1 C17_1 S4_1 123.7(3) . . ?
C19_1 C18_1 C12_1 126.5(4) . . ?
C19_1 C18_1 C36_1 116.5(4) . . ?
C12_1 C18_1 C36_1 116.9(4) . . ?
C18_1 C19_1 C20_1 126.7(4) . . ?
C18_1 C19_1 S5_1 124.7(3) . . ?
C20_1 C19_1 S5_1 108.5(3) . . ?
C21_1 C20_1 C19_1 114.7(4) . . ?
C21_1 C20_1 H20_1 122.7 . . ?
C19_1 C20_1 H20_1 122.7 . . ?
C20_1 C21_1 C22_1 114.1(4) . . ?
C20_1 C21_1 H21_1 122.9 . . ?
C22_1 C21_1 H21_1 122.9 . . ?
C21_1 C22_1 C29_1 126.5(4) . 3_565 ?
C21_1 C22_1 S5_1 109.8(3) . . ?
C29_1 C22_1 S5_1 123.6(3) 3_565 . ?
C28_1 C23_1 C24_1 120.2(4) . . ?
C28_1 C23_1 C13_1 120.9(4) . . ?
C24_1 C23_1 C13_1 119.0(4) . . ?
C25_1 C24_1 C23_1 118.2(5) . . ?
C25_1 C24_1 C42_1 121.3(5) . . ?
C23_1 C24_1 C42_1 120.5(4) . . ?
C26_1 C25_1 C24_1 122.7(5) . . ?
C26_1 C25_1 H25_1 118.6 . . ?
C24_1 C25_1 H25_1 118.6 . . ?
C25_1 C26_1 C27_1 118.0(4) . . ?
C25_1 C26_1 C43_1 122.4(5) . . ?
C27_1 C26_1 C43_1 119.6(5) . . ?
C26_1 C27_1 C28_1 121.9(5) . . ?
C26_1 C27_1 H27_1 119.0 . . ?
C28_1 C27_1 H27_1 119.0 . . ?
C23_1 C28_1 C27_1 118.9(4) . . ?
C23_1 C28_1 C44_1 121.9(4) . . ?
C27_1 C28_1 C44_1 119.2(5) . . ?
C17_1 C29_1 C22_1 126.6(4) . 3_565 ?
C17_1 C29_1 C30_1 117.5(4) . . ?
C22_1 C29_1 C30_1 115.9(4) 3_565 . ?
C35_1 C30_1 C31_1 118.5(4) . . ?
C35_1 C30_1 C29_1 120.7(4) . . ?
C31_1 C30_1 C29_1 120.8(4) . . ?
C30_1 C31_1 C32_1 120.7(5) . . ?
C30_1 C31_1 H31_1 119.7 . . ?
C32_1 C31_1 H31_1 119.7 . . ?
C33_1 C32_1 C31_1 120.4(5) . . ?
C33_1 C32_1 H32_1 119.8 . . ?
C31_1 C32_1 H32_1 119.8 . . ?
C32_1 C33_1 C34_1 119.0(5) . . ?
C32_1 C33_1 H33_1 120.5 . . ?
C34_1 C33_1 H33_1 120.5 . . ?
C33_1 C34_1 C35_1 121.8(6) . . ?
C33_1 C34_1 H34_1 119.1 . . ?
C35_1 C34_1 H34_1 119.1 . . ?
C30_1 C35_1 C34_1 119.6(5) . . ?
C30_1 C35_1 H35_1 120.2 . . ?
C34_1 C35_1 H35_1 120.2 . . ?
C37_1 C36_1 C41_1 119.9(4) . . ?
C37_1 C36_1 C18_1 119.6(4) . . ?
C41_1 C36_1 C18_1 120.4(4) . . ?
C36_1 C37_1 C38_1 119.7(4) . . ?
C36_1 C37_1 C45_1 120.9(4) . . ?
C38_1 C37_1 C45_1 119.3(4) . . ?
C39_1 C38_1 C37_1 121.2(4) . . ?
C39_1 C38_1 H38_1 119.4 . . ?
C37_1 C38_1 H38_1 119.4 . . ?
C40_1 C39_1 C38_1 118.6(4) . . ?
C40_1 C39_1 C46_1 121.6(4) . . ?
C38_1 C39_1 C46_1 119.8(4) . . ?
C39_1 C40_1 C41_1 122.1(4) . . ?
C39_1 C40_1 H40_1 119.0 . . ?
C41_1 C40_1 H40_1 119.0 . . ?
C40_1 C41_1 C36_1 118.5(4) . . ?
C40_1 C41_1 C47_1 120.1(4) . . ?
C36_1 C41_1 C47_1 121.4(4) . . ?
C24_1 C42_1 H42A_1 109.5 . . ?
C24_1 C42_1 H42B_1 109.5 . . ?
H42A_1 C42_1 H42B_1 109.5 . . ?
C24_1 C42_1 H42C_1 109.5 . . ?
H42A_1 C42_1 H42C_1 109.5 . . ?
H42B_1 C42_1 H42C_1 109.5 . . ?
C26_1 C43_1 H43A_1 109.5 . . ?
C26_1 C43_1 H43B_1 109.5 . . ?
H43A_1 C43_1 H43B_1 109.5 . . ?
C26_1 C43_1 H43C_1 109.5 . . ?
H43A_1 C43_1 H43C_1 109.5 . . ?
H43B_1 C43_1 H43C_1 109.5 . . ?
C28_1 C44_1 H44A_1 109.5 . . ?
C28_1 C44_1 H44B_1 109.5 . . ?
H44A_1 C44_1 H44B_1 109.5 . . ?
C28_1 C44_1 H44C_1 109.5 . . ?
H44A_1 C44_1 H44C_1 109.5 . . ?
H44B_1 C44_1 H44C_1 109.5 . . ?
C37_1 C45_1 H45A_1 109.5 . . ?
C37_1 C45_1 H45B_1 109.5 . . ?
H45A_1 C45_1 H45B_1 109.5 . . ?
C37_1 C45_1 H45C_1 109.5 . . ?
H45A_1 C45_1 H45C_1 109.5 . . ?
H45B_1 C45_1 H45C_1 109.5 . . ?
C39_1 C46_1 H46A_1 109.5 . . ?
C39_1 C46_1 H46B_1 109.5 . . ?
H46A_1 C46_1 H46B_1 109.5 . . ?
C39_1 C46_1 H46C_1 109.5 . . ?
H46A_1 C46_1 H46C_1 109.5 . . ?
H46B_1 C46_1 H46C_1 109.5 . . ?
C41_1 C47_1 H47A_1 109.5 . . ?
C41_1 C47_1 H47B_1 109.5 . . ?
H47A_1 C47_1 H47B_1 109.5 . . ?
C41_1 C47_1 H47C_1 109.5 . . ?
H47A_1 C47_1 H47C_1 109.5 . . ?
H47B_1 C47_1 H47C_1 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4_1 S1_1 C1_1 C2_1 0.2(5) . . . . ?
C4_1 S1_1 C1_1 C5_1 -176.7(5) . . . . ?
C5_1 C1_1 C2_1 C3_1 176.3(6) . . . . ?
S1_1 C1_1 C2_1 C3_1 -0.4(8) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.4(9) . . . . ?
C2_1 C3_1 C4_1 C9_1 -177.6(6) . . . . ?
C2_1 C3_1 C4_1 S1_1 -0.2(7) . . . . ?
C1_1 S1_1 C4_1 C3_1 0.0(5) . . . . ?
C1_1 S1_1 C4_1 C9_1 177.6(5) . . . . ?
C2_1 C1_1 C5_1 C8_1 -2.9(10) . . . . ?
S1_1 C1_1 C5_1 C8_1 173.4(5) . . . . ?
C2_1 C1_1 C5_1 S2_1 179.0(5) . . . . ?
S1_1 C1_1 C5_1 S2_1 -4.6(7) . . . . ?
C6_1 S2_1 C5_1 C8_1 0.4(4) . . . . ?
C6_1 S2_1 C5_1 C1_1 178.7(5) . . . . ?
C5_1 S2_1 C6_1 C13_1 179.4(4) . . . . ?
C5_1 S2_1 C6_1 C7_1 -0.3(4) . . . . ?
C13_1 C6_1 C7_1 C8_1 -179.5(6) . . . . ?
S2_1 C6_1 C7_1 C8_1 0.1(6) . . . . ?
C6_1 C7_1 C8_1 C5_1 0.2(8) . . . . ?
C1_1 C5_1 C8_1 C7_1 -178.7(6) . . . . ?
S2_1 C5_1 C8_1 C7_1 -0.4(7) . . . . ?
C3_1 C4_1 C9_1 C10_1 -171.0(6) . . . . ?
S1_1 C4_1 C9_1 C10_1 11.9(8) . . . . ?
C3_1 C4_1 C9_1 S3_1 11.1(8) . . . . ?
S1_1 C4_1 C9_1 S3_1 -165.9(3) . . . . ?
C12_1 S3_1 C9_1 C10_1 -1.3(4) . . . . ?
C12_1 S3_1 C9_1 C4_1 176.9(4) . . . . ?
C4_1 C9_1 C10_1 C11_1 -177.4(5) . . . . ?
S3_1 C9_1 C10_1 C11_1 0.5(6) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.8(7) . . . . ?
C10_1 C11_1 C12_1 C18_1 174.6(5) . . . . ?
C10_1 C11_1 C12_1 S3_1 -1.8(6) . . . . ?
C9_1 S3_1 C12_1 C11_1 1.7(4) . . . . ?
C9_1 S3_1 C12_1 C18_1 -174.8(4) . . . . ?
C7_1 C6_1 C13_1 C14_1 -0.6(9) . . . . ?
S2_1 C6_1 C13_1 C14_1 179.9(4) . . . . ?
C7_1 C6_1 C13_1 C23_1 178.1(5) . . . . ?
S2_1 C6_1 C13_1 C23_1 -1.4(6) . . . . ?
C6_1 C13_1 C14_1 C15_1 -179.6(5) . . . . ?
C23_1 C13_1 C14_1 C15_1 1.7(7) . . . . ?
C6_1 C13_1 C14_1 S4_1 3.7(7) . . . . ?
C23_1 C13_1 C14_1 S4_1 -175.1(3) . . . . ?
C17_1 S4_1 C14_1 C13_1 175.5(4) . . . . ?
C17_1 S4_1 C14_1 C15_1 -1.8(3) . . . . ?
C13_1 C14_1 C15_1 C16_1 -175.0(4) . . . . ?
S4_1 C14_1 C15_1 C16_1 2.2(5) . . . . ?
C14_1 C15_1 C16_1 C17_1 -1.5(6) . . . . ?
C15_1 C16_1 C17_1 C29_1 178.9(4) . . . . ?
C15_1 C16_1 C17_1 S4_1 0.1(5) . . . . ?
C14_1 S4_1 C17_1 C16_1 1.0(4) . . . . ?
C14_1 S4_1 C17_1 C29_1 -177.9(4) . . . . ?
C11_1 C12_1 C18_1 C19_1 -175.6(5) . . . . ?
S3_1 C12_1 C18_1 C19_1 0.3(7) . . . . ?
C11_1 C12_1 C18_1 C36_1 -0.1(7) . . . . ?
S3_1 C12_1 C18_1 C36_1 175.8(3) . . . . ?
C12_1 C18_1 C19_1 C20_1 174.3(5) . . . . ?
C36_1 C18_1 C19_1 C20_1 -1.2(7) . . . . ?
C12_1 C18_1 C19_1 S5_1 -2.2(7) . . . . ?
C36_1 C18_1 C19_1 S5_1 -177.7(3) . . . . ?
C22_1 S5_1 C19_1 C18_1 177.2(4) . . . . ?
C22_1 S5_1 C19_1 C20_1 0.2(4) . . . . ?
C18_1 C19_1 C20_1 C21_1 -177.6(4) . . . . ?
S5_1 C19_1 C20_1 C21_1 -0.6(5) . . . . ?
C19_1 C20_1 C21_1 C22_1 0.9(6) . . . . ?
C20_1 C21_1 C22_1 C29_1 -177.9(4) . . . 3_565 ?
C20_1 C21_1 C22_1 S5_1 -0.7(5) . . . . ?
C19_1 S5_1 C22_1 C21_1 0.3(4) . . . . ?
C19_1 S5_1 C22_1 C29_1 177.5(4) . . . 3_565 ?
C14_1 C13_1 C23_1 C28_1 91.4(5) . . . . ?
C6_1 C13_1 C23_1 C28_1 -87.4(5) . . . . ?
C14_1 C13_1 C23_1 C24_1 -87.8(5) . . . . ?
C6_1 C13_1 C23_1 C24_1 93.4(5) . . . . ?
C28_1 C23_1 C24_1 C25_1 -3.1(6) . . . . ?
C13_1 C23_1 C24_1 C25_1 176.2(4) . . . . ?
C28_1 C23_1 C24_1 C42_1 175.7(4) . . . . ?
C13_1 C23_1 C24_1 C42_1 -5.1(6) . . . . ?
C23_1 C24_1 C25_1 C26_1 1.3(7) . . . . ?
C42_1 C24_1 C25_1 C26_1 -177.4(5) . . . . ?
C24_1 C25_1 C26_1 C27_1 0.5(7) . . . . ?
C24_1 C25_1 C26_1 C43_1 -178.7(5) . . . . ?
C25_1 C26_1 C27_1 C28_1 -0.6(7) . . . . ?
C43_1 C26_1 C27_1 C28_1 178.5(5) . . . . ?
C24_1 C23_1 C28_1 C27_1 2.9(6) . . . . ?
C13_1 C23_1 C28_1 C27_1 -176.3(4) . . . . ?
C24_1 C23_1 C28_1 C44_1 -175.5(4) . . . . ?
C13_1 C23_1 C28_1 C44_1 5.3(7) . . . . ?
C26_1 C27_1 C28_1 C23_1 -1.1(7) . . . . ?
C26_1 C27_1 C28_1 C44_1 177.3(4) . . . . ?
C16_1 C17_1 C29_1 C22_1 166.1(5) . . . 3_565 ?
S4_1 C17_1 C29_1 C22_1 -15.2(7) . . . 3_565 ?
C16_1 C17_1 C29_1 C30_1 -14.1(7) . . . . ?
S4_1 C17_1 C29_1 C30_1 164.6(3) . . . . ?
C17_1 C29_1 C30_1 C35_1 -70.4(6) . . . . ?
C22_1 C29_1 C30_1 C35_1 109.4(5) 3_565 . . . ?
C17_1 C29_1 C30_1 C31_1 112.8(5) . . . . ?
C22_1 C29_1 C30_1 C31_1 -67.4(6) 3_565 . . . ?
C35_1 C30_1 C31_1 C32_1 0.1(7) . . . . ?
C29_1 C30_1 C31_1 C32_1 176.9(4) . . . . ?
C30_1 C31_1 C32_1 C33_1 -1.0(8) . . . . ?
C31_1 C32_1 C33_1 C34_1 0.3(9) . . . . ?
C32_1 C33_1 C34_1 C35_1 1.4(10) . . . . ?
C31_1 C30_1 C35_1 C34_1 1.5(8) . . . . ?
C29_1 C30_1 C35_1 C34_1 -175.3(5) . . . . ?
C33_1 C34_1 C35_1 C30_1 -2.3(9) . . . . ?
C19_1 C18_1 C36_1 C37_1 93.2(5) . . . . ?
C12_1 C18_1 C36_1 C37_1 -82.8(5) . . . . ?
C19_1 C18_1 C36_1 C41_1 -83.7(5) . . . . ?
C12_1 C18_1 C36_1 C41_1 100.3(5) . . . . ?
C41_1 C36_1 C37_1 C38_1 1.2(7) . . . . ?
C18_1 C36_1 C37_1 C38_1 -175.8(4) . . . . ?
C41_1 C36_1 C37_1 C45_1 178.2(5) . . . . ?
C18_1 C36_1 C37_1 C45_1 1.2(7) . . . . ?
C36_1 C37_1 C38_1 C39_1 -1.1(7) . . . . ?
C45_1 C37_1 C38_1 C39_1 -178.2(5) . . . . ?
C37_1 C38_1 C39_1 C40_1 0.3(7) . . . . ?
C37_1 C38_1 C39_1 C46_1 179.3(4) . . . . ?
C38_1 C39_1 C40_1 C41_1 0.4(7) . . . . ?
C46_1 C39_1 C40_1 C41_1 -178.6(4) . . . . ?
C39_1 C40_1 C41_1 C36_1 -0.3(7) . . . . ?
C39_1 C40_1 C41_1 C47_1 179.0(4) . . . . ?
C37_1 C36_1 C41_1 C40_1 -0.5(7) . . . . ?
C18_1 C36_1 C41_1 C40_1 176.5(4) . . . . ?
C37_1 C36_1 C41_1 C47_1 -179.8(4) . . . . ?
C18_1 C36_1 C41_1 C47_1 -2.9(6) . . . . ?

_refine_diff_density_max         0.338
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_platon_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2294107'
loop_
_audit_author_name
_audit_author_address
'Pragati Shukla'
;Indian Institute of Science Education and Research PUNE
India
;
_audit_update_record             
;
2023-09-11 deposited with the CCDC.	2024-03-11 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         '2(C68 H20 F20 S10)'
_chemical_formula_sum            'C68 H20 Cl0 F20 S10'
_chemical_formula_weight         1537.44

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

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

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

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

_cell_length_a                   12.453(3)
_cell_length_b                   21.757(6)
_cell_length_c                   23.660(6)
_cell_angle_alpha                66.193(8)
_cell_angle_beta                 79.426(9)
_cell_angle_gamma                86.247(8)
_cell_volume                     5765(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3835
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      18.55

_exptl_crystal_description       Rod
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.372
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            96046
_diffrn_reflns_av_unetI/netI     0.3156
_diffrn_reflns_av_R_equivalents  0.2441
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.655
_diffrn_reflns_theta_max         27.612
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             26532
_reflns_number_gt                9371
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1020P)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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26532
_refine_ls_number_parameters     1294
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.2459
_refine_ls_R_factor_gt           0.0893
_refine_ls_wR_factor_ref         0.2642
_refine_ls_wR_factor_gt          0.2012
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      0.950
_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
S001 S 0.44490(15) 1.16694(9) 0.06771(9) 0.0258(5) Uani 1 1 d . . . . .
S002 S 0.56844(16) 1.14228(10) -0.10662(9) 0.0281(5) Uani 1 1 d . . . . .
S003 S 0.76838(15) 0.97499(10) -0.11915(9) 0.0270(5) Uani 1 1 d . . . . .
S004 S 0.35024(16) 1.01946(10) 0.33209(9) 0.0286(5) Uani 1 1 d . . . . .
S005 S 0.33678(16) -0.09917(10) 0.79865(9) 0.0282(5) Uani 1 1 d . . . . .
S006 S 0.89357(15) 0.84847(10) -0.10101(9) 0.0265(5) Uani 1 1 d . . . . .
S007 S 0.41997(16) 0.87869(10) 0.34932(9) 0.0281(5) Uani 1 1 d . . . . .
S008 S 0.56786(16) 0.23298(10) 0.22237(9) 0.0283(5) Uani 1 1 d . . . . .
S009 S 0.58799(17) 0.70123(10) 0.33640(9) 0.0334(5) Uani 1 1 d . . . . .
S00A S 0.34012(16) 1.14921(9) 0.20052(9) 0.0262(5) Uani 1 1 d . . . . .
S00B S 0.90812(16) 0.72313(10) 0.03300(9) 0.0303(5) Uani 1 1 d . . . . .
S00C S 0.30356(17) 0.03650(10) 0.69863(9) 0.0322(5) Uani 1 1 d . . . . .
S00D S 0.46042(17) 0.24701(10) 0.34252(9) 0.0334(5) Uani 1 1 d . . . . .
S00E S 0.77860(16) 0.69604(10) 0.16399(9) 0.0308(5) Uani 1 1 d . . . . .
S00F S 0.29499(17) 0.21935(10) 0.52951(9) 0.0344(5) Uani 1 1 d . . . . .
F6 F 0.4736(3) 1.3718(2) 0.01635(19) 0.0313(10) Uani 1 1 d . . . . .
F10 F 0.1061(3) 1.3200(2) 0.11623(19) 0.0300(10) Uani 1 1 d . . . . .
F21 F 0.3462(3) 0.0683(2) 0.88444(19) 0.0316(11) Uani 1 1 d . . . . .
F1 F 0.9862(3) 1.0901(2) -0.2766(2) 0.0380(11) Uani 1 1 d . . . . .
F9 F 0.0554(3) 1.4485(2) 0.0577(2) 0.0393(12) Uani 1 1 d . . . . .
F5 F 0.9428(3) 0.8901(2) -0.3054(2) 0.0376(11) Uani 1 1 d . . . . .
F25 F 0.0093(3) -0.0014(2) 0.8676(2) 0.0398(12) Uani 1 1 d . . . . .
F8 F 0.2118(4) 1.5404(2) -0.0203(2) 0.0406(12) Uani 1 1 d . . . . .
F28 F 0.4216(4) 0.6343(2) 0.1043(2) 0.0418(12) Uani 1 1 d . . . . .
F24 F -0.0953(3) 0.0569(2) 0.9441(2) 0.0376(12) Uani 1 1 d . . . . .
F26 F 0.3192(4) 0.4144(2) 0.1517(2) 0.0384(12) Uani 1 1 d . . . . .
F22 F 0.2434(4) 0.1280(2) 0.9591(2) 0.0405(12) Uani 1 1 d . . . . .
F7 F 0.4230(3) 1.4996(2) -0.0384(2) 0.0404(12) Uani 1 1 d . . . . .
F2 F 1.0507(4) 1.1548(2) -0.4001(2) 0.0473(13) Uani 1 1 d . . . . .
F23 F 0.0198(3) 0.1205(2) 0.9903(2) 0.0390(12) Uani 1 1 d . . . . .
F27 F 0.2889(4) 0.5462(2) 0.0955(2) 0.0432(12) Uani 1 1 d . . . . .
F30 F 0.6196(4) 0.4545(2) 0.2267(2) 0.0516(14) Uani 1 1 d . . . . .
F4 F 1.0225(4) 0.9540(3) -0.4275(2) 0.0503(14) Uani 1 1 d . . . . .
F3 F 1.0746(4) 1.0877(3) -0.4771(2) 0.0554(14) Uani 1 1 d . . . . .
F29 F 0.5918(4) 0.5876(2) 0.1677(2) 0.0524(14) Uani 1 1 d . . . . .
F16 F 0.7948(4) 0.4992(3) 0.1233(2) 0.0533(14) Uani 1 1 d . . . . .
F11 F 0.3978(5) 0.9463(3) 0.5374(2) 0.0629(16) Uani 1 1 d . . . . .
F20 F 1.0913(4) 0.5477(3) 0.1965(3) 0.0658(16) Uani 1 1 d . . . . .
F18 F 1.0109(5) 0.3249(3) 0.2380(3) 0.085(2) Uani 1 1 d . . . . .
F15 F 0.1363(4) 0.8234(3) 0.5050(3) 0.0680(17) Uani 1 1 d . . . . .
F17 F 0.8399(5) 0.3671(3) 0.1744(3) 0.0784(19) Uani 1 1 d . . . . .
F19 F 1.1363(5) 0.4151(3) 0.2472(3) 0.089(2) Uani 1 1 d . . . . .
F12 F 0.3235(6) 0.8935(4) 0.6597(3) 0.100(2) Uani 1 1 d . U . . .
C73 C 0.2368(6) 0.0635(4) 0.8986(3) 0.0253(18) Uani 1 1 d . . . . .
C9 C 0.9062(6) 0.9550(4) -0.2186(3) 0.0235(17) Uani 1 1 d . . . . .
C72 C 0.1815(6) 0.0322(3) 0.8741(3) 0.0215(16) Uani 1 1 d . . . . .
C77 C 0.0694(6) 0.0300(4) 0.8900(3) 0.0253(18) Uani 1 1 d . . . . .
C27 C 0.3249(6) 1.2675(4) 0.0963(3) 0.0219(17) Uani 1 1 d . . . . .
C56 C 0.6429(6) 0.7201(4) 0.2585(3) 0.0226(17) Uani 1 1 d . . . . .
C37 C 0.2949(5) 1.1519(4) 0.2737(3) 0.0229(17) Uani 1 1 d . . . . .
C71 C 0.2358(5) 0.0042(4) 0.8275(3) 0.0217(17) Uani 1 1 d . . . . .
C26 C 0.3729(6) 1.2412(3) 0.0506(3) 0.0223(17) Uani 1 1 d . . . . .
C33 C 0.1855(6) 1.3618(4) 0.0780(4) 0.0280(18) Uani 1 1 d . . . . .
C38 C 0.2941(6) 1.0967(3) 0.3295(3) 0.0222(17) Uani 1 1 d . . . . .
C94 C 0.6316(6) 0.2349(4) 0.1493(3) 0.0243(17) Uani 1 1 d . . . . .
C55 C 0.6147(6) 0.7837(4) 0.2211(3) 0.0283(18) Uani 1 1 d . . . . .
H55 H 0.6352 0.8030 0.1767 0.034 Uiso 1 1 calc R U . . .
C28 C 0.2899(6) 1.3387(3) 0.0679(3) 0.0215(17) Uani 1 1 d . . . . .
C22 C 0.5334(5) 1.1273(4) -0.0274(3) 0.0217(17) Uani 1 1 d . . . . .
C15 C 0.8163(6) 0.9908(4) -0.1982(3) 0.0268(18) Uani 1 1 d . . . . .
C74 C 0.1847(6) 0.0948(4) 0.9365(4) 0.0297(19) Uani 1 1 d . . . . .
C23 C 0.4693(6) 1.1775(4) -0.0100(3) 0.0251(17) Uani 1 1 d . . . . .
C95 C 0.6714(6) 0.1795(4) 0.1394(3) 0.0277(18) Uani 1 1 d . . . . .
C54 C 0.5524(6) 0.8170(4) 0.2554(3) 0.0265(18) Uani 1 1 d . . . . .
H54 H 0.5281 0.8618 0.2364 0.032 Uiso 1 1 calc R U . . .
C53 C 0.5294(6) 0.7799(4) 0.3182(4) 0.0262(18) Uani 1 1 d . . . . .
C76 C 0.0139(6) 0.0598(4) 0.9292(4) 0.0289(19) Uani 1 1 d . . . . .
C57 C 0.7087(6) 0.6725(4) 0.2399(3) 0.0253(18) Uani 1 1 d . . . . .
C49 C 0.3696(6) 0.8636(4) 0.4278(4) 0.0323(19) Uani 1 1 d . . . . .
C75 C 0.0716(7) 0.0921(4) 0.9521(3) 0.0306(19) Uani 1 1 d . . . . .
C70 C 0.2668(6) -0.0619(4) 0.8486(3) 0.0222(17) Uani 1 1 d . . . . .
C89 C 0.4357(6) 0.3277(4) 0.2893(3) 0.0290(19) Uani 1 1 d . . . . .
C14 C 0.9893(6) 1.0555(4) -0.3130(4) 0.0316(19) Uani 1 1 d . . . . .
C026 C 0.3706(6) 0.5239(4) 0.1278(4) 0.0311(19) Uani 1 1 d . . . . .
C40 C 0.2487(6) 1.0276(4) 0.4350(4) 0.0277(18) Uani 1 1 d . . . . .
H40 H 0.2173 1.0166 0.4777 0.033 Uiso 1 1 calc R U . . .
C5 C 0.9954(6) 0.7864(4) -0.0920(4) 0.0274(18) Uani 1 1 d . . . . .
C29 C 0.3681(6) 1.3878(4) 0.0286(4) 0.0273(18) Uani 1 1 d . . . . .
C19 C 0.6333(5) 1.0657(4) -0.0894(3) 0.0239(17) Uani 1 1 d . . . . .
C18 C 0.6875(6) 1.0458(4) -0.1382(3) 0.0263(18) Uani 1 1 d . . . . .
C79 C 0.2124(6) 0.1199(4) 0.7439(4) 0.0275(18) Uani 1 1 d . . . . .
H79 H 0.1772 0.1390 0.7721 0.033 Uiso 1 1 calc R U . . .
C42 C 0.3162(6) 0.9128(4) 0.4481(3) 0.032(2) Uani 1 1 d . . . . .
C02E C 0.4387(7) 0.5672(4) 0.1328(4) 0.035(2) Uani 1 1 d . . . . .
C02F C 0.4724(6) 0.4293(4) 0.1910(3) 0.0260(18) Uani 1 1 d . . . . .
C34 C 0.3082(5) 1.2343(3) 0.1606(3) 0.0202(16) Uani 1 1 d . . . . .
C91 C 0.5431(6) 0.3204(4) 0.1920(3) 0.0269(18) Uani 1 1 d . . . . .
C62 C 0.9425(6) 0.5279(4) 0.1582(3) 0.0304(19) Uani 1 1 d . . . . .
C17 C 0.6962(6) 1.0780(4) -0.2021(4) 0.0317(19) Uani 1 1 d . . . . .
H17 H 0.6576 1.1179 -0.2218 0.038 Uiso 1 1 calc R U . . .
C52 C 0.4718(6) 0.7987(4) 0.3674(3) 0.0264(18) Uani 1 1 d . . . . .
C41 C 0.3028(6) 0.9789(4) 0.4128(3) 0.0295(19) Uani 1 1 d . . . . .
C02M C 0.3885(6) 0.4549(4) 0.1580(4) 0.0281(18) Uani 1 1 d . . . . .
C6 C 1.0678(6) 0.8029(4) -0.1501(3) 0.0292(19) Uani 1 1 d . . . . .
H6 H 1.1280 0.7754 -0.1555 0.035 Uiso 1 1 calc R U . . .
C11 C 0.9705(6) 0.9554(4) -0.3274(4) 0.032(2) Uani 1 1 d . . . . .
C25 C 0.3691(6) 1.2707(4) -0.0133(3) 0.0271(18) Uani 1 1 d . . . . .
H25 H 0.3318 1.3114 -0.0320 0.033 Uiso 1 1 calc R U . . .
F14 F 0.0569(6) 0.7695(4) 0.6282(4) 0.112(2) Uani 1 1 d . U . . .
C36 C 0.2566(6) 1.2175(4) 0.2655(4) 0.0288(18) Uani 1 1 d . . . . .
H36 H 0.2286 1.2295 0.2998 0.035 Uiso 1 1 calc R U . . .
C32 C 0.1593(6) 1.4296(4) 0.0472(4) 0.0306(19) Uani 1 1 d . . . . .
C8 C 0.9514(6) 0.8953(4) -0.1804(3) 0.0263(18) Uani 1 1 d . . . . .
C13 C 1.0258(7) 1.0892(5) -0.3760(4) 0.042(2) Uani 1 1 d . . . . .
C30 C 0.3424(6) 1.4546(4) -0.0009(3) 0.0281(18) Uani 1 1 d . . . . .
C1 C 0.9499(6) 0.6407(4) 0.0722(4) 0.0293(19) Uani 1 1 d . . . . .
C02X C 0.5373(7) 0.4761(4) 0.1940(4) 0.035(2) Uani 1 1 d . . . . .
C39 C 0.2466(6) 1.0907(4) 0.3894(3) 0.0303(19) Uani 1 1 d . . . . .
H39 H 0.2150 1.1276 0.3980 0.036 Uiso 1 1 calc R U . . .
F13 F 0.1509(6) 0.8013(4) 0.7078(3) 0.104(2) Uani 1 1 d . U . . .
C030 C 0.5239(7) 0.5447(4) 0.1632(4) 0.032(2) Uani 1 1 d . . . . .
C68 C 0.2779(6) -0.1750(4) 0.9178(4) 0.0286(18) Uani 1 1 d . . . . .
H68 H 0.2687 -0.2126 0.9570 0.034 Uiso 1 1 calc R U . . .
C90 C 0.4872(6) 0.3556(4) 0.2252(3) 0.0291(19) Uani 1 1 d . . . . .
C16 C 0.7662(6) 1.0474(4) -0.2353(4) 0.0273(18) Uani 1 1 d . . . . .
H16 H 0.7787 1.0639 -0.2798 0.033 Uiso 1 1 calc R U . . .
C78 C 0.2480(6) 0.0537(4) 0.7636(3) 0.0291(19) Uani 1 1 d . . . . .
C92 C 0.5922(6) 0.3482(4) 0.1256(3) 0.0286(18) Uani 1 1 d . . . . .
H92 H 0.5930 0.3949 0.1001 0.034 Uiso 1 1 calc R U . . .
C61 C 0.9078(6) 0.5996(4) 0.1340(4) 0.0307(19) Uani 1 1 d . . . . .
C21 C 0.5720(6) 1.0680(4) 0.0094(4) 0.0307(19) Uani 1 1 d . . . . .
H21 H 0.5626 1.0519 0.0538 0.037 Uiso 1 1 calc R U . . .
C93 C 0.6359(6) 0.3029(4) 0.1036(4) 0.0302(19) Uani 1 1 d . . . . .
H93 H 0.6675 0.3148 0.0608 0.036 Uiso 1 1 calc R U . . .
C88 C 0.3629(6) 0.3596(4) 0.3188(4) 0.039(2) Uani 1 1 d . . . . .
H88 H 0.3395 0.4044 0.2983 0.046 Uiso 1 1 calc R U . . .
C51 C 0.4517(6) 0.7616(4) 0.4312(4) 0.034(2) Uani 1 1 d . . . . .
H51 H 0.4737 0.7162 0.4504 0.040 Uiso 1 1 calc R U . . .
C31 C 0.2381(7) 1.4742(4) 0.0096(4) 0.033(2) Uani 1 1 d . . . . .
C10 C 0.9565(6) 0.9861(4) -0.2853(4) 0.0280(18) Uani 1 1 d . . . . .
C80 C 0.2330(6) 0.1555(4) 0.6792(3) 0.0282(18) Uani 1 1 d . . . . .
H80 H 0.2149 0.2015 0.6591 0.034 Uiso 1 1 calc R U . . .
C83 C 0.3685(6) 0.1013(4) 0.5487(4) 0.0315(19) Uani 1 1 d . . . . .
H83 H 0.3876 0.0555 0.5685 0.038 Uiso 1 1 calc R U . . .
C60 C 0.8352(6) 0.6163(4) 0.1806(4) 0.033(2) Uani 1 1 d . . . . .
C58 C 0.7298(7) 0.6053(4) 0.2748(4) 0.038(2) Uani 1 1 d . . . . .
H58 H 0.6995 0.5824 0.3178 0.045 Uiso 1 1 calc R U . . .
C3 C 1.0584(6) 0.6730(4) -0.0266(4) 0.033(2) Uani 1 1 d . . . . .
H3 H 1.1148 0.6688 -0.0578 0.039 Uiso 1 1 calc R U . . .
C7 C 1.0450(6) 0.8611(4) -0.1978(4) 0.032(2) Uani 1 1 d . . . . .
H7 H 1.0875 0.8772 -0.2388 0.038 Uiso 1 1 calc R U . . .
C67 C 0.8817(7) 0.4801(4) 0.1543(4) 0.040(2) Uani 1 1 d . . . . .
C86 C 0.3719(6) 0.2569(4) 0.4031(3) 0.0318(19) Uani 1 1 d . . . . .
C85 C 0.3572(6) 0.2046(4) 0.4647(3) 0.0310(19) Uani 1 1 d . . . . .
C82 C 0.3166(6) 0.1384(4) 0.5805(3) 0.0277(18) Uani 1 1 d . . . . .
C24 C 0.4244(6) 1.2356(4) -0.0472(4) 0.0292(19) Uani 1 1 d . . . . .
H24 H 0.4304 1.2502 -0.0913 0.035 Uiso 1 1 calc R U . . .
C4 C 0.9955(6) 0.7320(4) -0.0371(4) 0.0297(19) Uani 1 1 d . . . . .
C81 C 0.2817(6) 0.1181(4) 0.6470(3) 0.0254(18) Uani 1 1 d . . . . .
C2 C 1.0324(6) 0.6227(4) 0.0312(4) 0.034(2) Uani 1 1 d . . . . .
H2 H 1.0659 0.5799 0.0431 0.041 Uiso 1 1 calc R U . . .
C20 C 0.6278(6) 1.0326(4) -0.0254(3) 0.033(2) Uani 1 1 d . . . . .
H20 H 0.6590 0.9896 -0.0065 0.040 Uiso 1 1 calc R U . . .
C59 C 0.7980(6) 0.5752(4) 0.2414(4) 0.038(2) Uani 1 1 d . . . . .
H59 H 0.8179 0.5293 0.2592 0.046 Uiso 1 1 calc R U . . .
C69 C 0.2437(6) -0.1122(4) 0.9114(4) 0.0315(19) Uani 1 1 d . . . . .
H69 H 0.2075 -0.1025 0.9458 0.038 Uiso 1 1 calc R U . . .
C03U C 1.0380(6) 1.0562(5) -0.4151(4) 0.044(2) Uani 1 1 d . . . . .
C35 C 0.2631(6) 1.2610(4) 0.2056(4) 0.033(2) Uani 1 1 d . . . . .
H35 H 0.2395 1.3062 0.1941 0.040 Uiso 1 1 calc R U . . .
C43 C 0.2703(9) 0.8844(5) 0.5174(5) 0.0621(13) Uani 1 1 d . . . . .
C50 C 0.3958(6) 0.7974(4) 0.4648(4) 0.034(2) Uani 1 1 d . . . . .
H50 H 0.3770 0.7785 0.5092 0.041 Uiso 1 1 calc R U . . .
C12 C 1.0109(6) 0.9883(5) -0.3898(4) 0.040(2) Uani 1 1 d . . . . .
C63 C 1.0283(8) 0.5045(5) 0.1901(4) 0.050(3) Uani 1 1 d . . . . .
C84 C 0.3903(7) 0.1386(4) 0.4830(4) 0.039(2) Uani 1 1 d . . . . .
H84 H 0.4244 0.1200 0.4542 0.047 Uiso 1 1 calc R U . . .
C87 C 0.3258(7) 0.3196(4) 0.3828(4) 0.046(2) Uani 1 1 d . . . . .
H87 H 0.2738 0.3345 0.4092 0.055 Uiso 1 1 calc R U . . .
C64 C 1.0497(8) 0.4350(5) 0.2168(5) 0.055(3) Uani 1 1 d . . . . .
C65 C 0.9879(9) 0.3904(5) 0.2113(4) 0.056(3) Uani 1 1 d . . . . .
C44 C 0.1817(9) 0.8395(5) 0.5427(5) 0.0621(13) Uani 1 1 d . . . . .
C47 C 0.2694(9) 0.8731(5) 0.6247(5) 0.0621(13) Uani 1 1 d . . . . .
C48 C 0.3153(9) 0.9017(5) 0.5576(5) 0.0621(13) Uani 1 1 d . . . . .
C66 C 0.9022(8) 0.4111(5) 0.1798(4) 0.050(3) Uani 1 1 d . . . . .
C46 C 0.1913(9) 0.8300(5) 0.6431(5) 0.0621(13) Uani 1 1 d . U . . .
C45 C 0.1431(9) 0.8126(5) 0.6078(5) 0.0621(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C23 1.729(7) . ?
S001 C26 1.730(7) . ?
S002 C19 1.730(7) . ?
S002 C22 1.742(7) . ?
S003 C18 1.731(8) . ?
S003 C15 1.753(7) . ?
S004 C41 1.752(8) . ?
S004 C38 1.760(7) . ?
S005 C95 1.765(8) 2_656 ?
S005 C70 1.765(7) . ?
S006 C5 1.767(8) . ?
S006 C8 1.772(8) . ?
S007 C52 1.728(7) . ?
S007 C49 1.747(8) . ?
S008 C94 1.750(7) . ?
S008 C91 1.769(8) . ?
S009 C56 1.730(7) . ?
S009 C53 1.733(8) . ?
S00A C37 1.742(7) . ?
S00A C34 1.762(7) . ?
S00B C1 1.750(8) . ?
S00B C4 1.755(8) . ?
S00C C81 1.739(8) . ?
S00C C78 1.740(7) . ?
S00D C86 1.720(7) . ?
S00D C89 1.746(8) . ?
S00E C57 1.728(7) . ?
S00E C60 1.748(8) . ?
S00F C82 1.724(8) . ?
S00F C85 1.726(7) . ?
F6 C29 1.347(8) . ?
F10 C33 1.323(8) . ?
F21 C73 1.343(8) . ?
F1 C14 1.347(8) . ?
F9 C32 1.341(8) . ?
F5 C11 1.344(9) . ?
F25 C77 1.347(7) . ?
F8 C31 1.373(9) . ?
F28 C02E 1.359(8) . ?
F24 C76 1.340(8) . ?
F26 C02M 1.339(8) . ?
F22 C74 1.365(8) . ?
F7 C30 1.362(8) . ?
F2 C13 1.340(9) . ?
F23 C75 1.343(8) . ?
F27 C026 1.332(9) . ?
F30 C02X 1.343(9) . ?
F4 C12 1.359(8) . ?
F3 C03U 1.346(9) . ?
F29 C030 1.346(8) . ?
F16 C67 1.367(10) . ?
F11 C48 1.343(12) . ?
F20 C63 1.333(10) . ?
F18 C65 1.343(10) . ?
F15 C44 1.303(11) . ?
F17 C66 1.330(10) . ?
F19 C64 1.357(10) . ?
F12 C47 1.369(12) . ?
C73 C72 1.341(9) . ?
C73 C74 1.384(10) . ?
C9 C8 1.402(10) . ?
C9 C15 1.444(9) . ?
C9 C10 1.473(10) . ?
C72 C77 1.377(9) . ?
C72 C71 1.502(9) . ?
C77 C76 1.398(10) . ?
C27 C34 1.377(10) . ?
C27 C26 1.441(9) . ?
C27 C28 1.490(10) . ?
C56 C55 1.373(10) . ?
C56 C57 1.437(9) . ?
C37 C38 1.379(9) . ?
C37 C36 1.423(10) . ?
C71 C70 1.373(10) . ?
C71 C78 1.445(10) . ?
C26 C25 1.391(10) . ?
C33 C28 1.378(10) . ?
C33 C32 1.403(11) . ?
C38 C39 1.390(9) . ?
C94 C95 1.365(10) . ?
C94 C93 1.435(10) . ?
C55 C54 1.398(9) . ?
C55 H55 0.9500 . ?
C28 C29 1.399(10) . ?
C22 C21 1.348(10) . ?
C22 C23 1.459(9) . ?
C15 C16 1.379(10) . ?
C74 C75 1.388(10) . ?
C23 C24 1.368(10) . ?
C95 C68 1.422(10) 2_656 ?
C95 S005 1.765(8) 2_656 ?
C54 C53 1.359(10) . ?
C54 H54 0.9500 . ?
C53 C52 1.439(9) . ?
C76 C75 1.347(10) . ?
C57 C58 1.394(10) . ?
C49 C50 1.404(11) . ?
C49 C42 1.423(10) . ?
C70 C69 1.436(10) . ?
C89 C88 1.366(10) . ?
C89 C90 1.424(10) . ?
C14 C13 1.371(11) . ?
C14 C10 1.434(10) . ?
C026 C02E 1.362(10) . ?
C026 C02M 1.401(10) . ?
C40 C39 1.364(10) . ?
C40 C41 1.441(9) . ?
C40 H40 0.9500 . ?
C5 C4 1.358(10) . ?
C5 C6 1.422(10) . ?
C29 C30 1.380(10) . ?
C19 C20 1.379(10) . ?
C19 C18 1.433(9) . ?
C18 C17 1.372(10) . ?
C79 C78 1.391(10) . ?
C79 C80 1.392(10) . ?
C79 H79 0.9500 . ?
C42 C41 1.358(10) . ?
C42 C43 1.511(12) . ?
C02E C030 1.346(11) . ?
C02F C02X 1.371(10) . ?
C02F C02M 1.373(10) . ?
C02F C90 1.494(10) . ?
C34 C35 1.423(10) . ?
C91 C90 1.381(10) . ?
C91 C92 1.461(10) . ?
C62 C67 1.368(11) . ?
C62 C63 1.373(12) . ?
C62 C61 1.495(11) . ?
C17 C16 1.386(9) . ?
C17 H17 0.9500 . ?
C52 C51 1.378(10) . ?
C6 C7 1.369(10) . ?
C6 H6 0.9500 . ?
C11 C12 1.366(11) . ?
C11 C10 1.390(10) . ?
C25 C24 1.388(10) . ?
C25 H25 0.9500 . ?
F14 C45 1.357(12) . ?
C36 C35 1.341(10) . ?
C36 H36 0.9500 . ?
C32 C31 1.342(10) . ?
C8 C7 1.428(10) . ?
C13 C03U 1.366(11) . ?
C30 C31 1.349(10) . ?
C1 C61 1.392(10) . ?
C1 C2 1.427(10) . ?
C02X C030 1.387(11) . ?
C39 H39 0.9500 . ?
F13 C46 1.405(11) . ?
C68 C69 1.360(10) . ?
C68 C95 1.422(10) 2_656 ?
C68 H68 0.9500 . ?
C16 H16 0.9500 . ?
C92 C93 1.332(10) . ?
C92 H92 0.9500 . ?
C61 C60 1.441(10) . ?
C21 C20 1.410(10) . ?
C21 H21 0.9500 . ?
C93 H93 0.9500 . ?
C88 C87 1.412(11) . ?
C88 H88 0.9500 . ?
C51 C50 1.397(10) . ?
C51 H51 0.9500 . ?
C80 C81 1.370(10) . ?
C80 H80 0.9500 . ?
C83 C82 1.371(10) . ?
C83 C84 1.416(10) . ?
C83 H83 0.9500 . ?
C60 C59 1.361(11) . ?
C58 C59 1.369(10) . ?
C58 H58 0.9500 . ?
C3 C2 1.358(11) . ?
C3 C4 1.417(10) . ?
C3 H3 0.9500 . ?
C7 H7 0.9500 . ?
C67 C66 1.399(12) . ?
C86 C87 1.374(11) . ?
C86 C85 1.429(10) . ?
C85 C84 1.381(11) . ?
C82 C81 1.440(10) . ?
C24 H24 0.9500 . ?
C2 H2 0.9500 . ?
C20 H20 0.9500 . ?
C59 H59 0.9500 . ?
C69 H69 0.9500 . ?
C03U C12 1.390(12) . ?
C35 H35 0.9500 . ?
C43 C48 1.369(14) . ?
C43 C44 1.400(14) . ?
C50 H50 0.9500 . ?
C63 C64 1.411(13) . ?
C84 H84 0.9500 . ?
C87 H87 0.9500 . ?
C64 C65 1.337(13) . ?
C65 C66 1.361(13) . ?
C44 C45 1.408(13) . ?
C47 C46 1.285(13) . ?
C47 C48 1.465(13) . ?
C46 C45 1.293(14) . ?

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
C23 S001 C26 91.8(4) . . ?
C19 S002 C22 91.6(4) . . ?
C18 S003 C15 92.3(4) . . ?
C41 S004 C38 92.5(3) . . ?
C95 S005 C70 92.1(4) 2_656 . ?
C5 S006 C8 92.6(4) . . ?
C52 S007 C49 93.3(4) . . ?
C94 S008 C91 93.1(3) . . ?
C56 S009 C53 91.9(4) . . ?
C37 S00A C34 92.4(3) . . ?
C1 S00B C4 92.6(4) . . ?
C81 S00C C78 92.2(4) . . ?
C86 S00D C89 92.6(4) . . ?
C57 S00E C60 92.1(4) . . ?
C82 S00F C85 92.7(4) . . ?
C72 C73 F21 120.5(7) . . ?
C72 C73 C74 122.3(7) . . ?
F21 C73 C74 117.1(6) . . ?
C8 C9 C15 125.9(7) . . ?
C8 C9 C10 117.9(6) . . ?
C15 C9 C10 116.1(7) . . ?
C73 C72 C77 117.4(7) . . ?
C73 C72 C71 123.0(7) . . ?
C77 C72 C71 119.5(6) . . ?
F25 C77 C72 120.3(6) . . ?
F25 C77 C76 117.7(6) . . ?
C72 C77 C76 122.0(6) . . ?
C34 C27 C26 127.4(7) . . ?
C34 C27 C28 119.3(6) . . ?
C26 C27 C28 113.3(6) . . ?
C55 C56 C57 127.9(7) . . ?
C55 C56 S009 110.8(5) . . ?
C57 C56 S009 121.2(6) . . ?
C38 C37 C36 127.2(7) . . ?
C38 C37 S00A 123.2(5) . . ?
C36 C37 S00A 109.5(5) . . ?
C70 C71 C78 128.3(6) . . ?
C70 C71 C72 119.3(6) . . ?
C78 C71 C72 112.4(6) . . ?
C25 C26 C27 126.0(7) . . ?
C25 C26 S001 109.7(5) . . ?
C27 C26 S001 124.3(5) . . ?
F10 C33 C28 120.5(7) . . ?
F10 C33 C32 118.0(7) . . ?
C28 C33 C32 121.5(7) . . ?
C37 C38 C39 128.0(7) . . ?
C37 C38 S004 121.9(5) . . ?
C39 C38 S004 110.0(5) . . ?
C95 C94 C93 126.8(7) . . ?
C95 C94 S008 123.9(6) . . ?
C93 C94 S008 109.2(5) . . ?
C56 C55 C54 112.5(7) . . ?
C56 C55 H55 123.8 . . ?
C54 C55 H55 123.8 . . ?
C33 C28 C29 115.5(7) . . ?
C33 C28 C27 125.6(7) . . ?
C29 C28 C27 118.9(6) . . ?
C21 C22 C23 129.6(7) . . ?
C21 C22 S002 111.8(5) . . ?
C23 C22 S002 118.5(5) . . ?
C16 C15 C9 127.1(7) . . ?
C16 C15 S003 109.2(5) . . ?
C9 C15 S003 123.0(6) . . ?
F22 C74 C73 120.7(7) . . ?
F22 C74 C75 119.8(7) . . ?
C73 C74 C75 119.5(7) . . ?
C24 C23 C22 129.4(7) . . ?
C24 C23 S001 111.7(5) . . ?
C22 C23 S001 118.8(6) . . ?
C94 C95 C68 128.7(7) . 2_656 ?
C94 C95 S005 121.3(6) . 2_656 ?
C68 C95 S005 110.0(6) 2_656 2_656 ?
C53 C54 C55 114.5(7) . . ?
C53 C54 H54 122.7 . . ?
C55 C54 H54 122.7 . . ?
C54 C53 C52 129.5(7) . . ?
C54 C53 S009 110.2(5) . . ?
C52 C53 S009 120.2(6) . . ?
F24 C76 C75 119.9(7) . . ?
F24 C76 C77 120.9(6) . . ?
C75 C76 C77 119.2(7) . . ?
C58 C57 C56 130.0(7) . . ?
C58 C57 S00E 109.5(5) . . ?
C56 C57 S00E 120.5(6) . . ?
C50 C49 C42 128.0(7) . . ?
C50 C49 S007 108.1(5) . . ?
C42 C49 S007 123.8(6) . . ?
F23 C75 C76 120.1(7) . . ?
F23 C75 C74 120.3(7) . . ?
C76 C75 C74 119.6(7) . . ?
C71 C70 C69 127.5(7) . . ?
C71 C70 S005 123.3(5) . . ?
C69 C70 S005 109.1(6) . . ?
C88 C89 C90 126.0(8) . . ?
C88 C89 S00D 109.9(6) . . ?
C90 C89 S00D 124.1(6) . . ?
F1 C14 C13 117.2(7) . . ?
F1 C14 C10 120.0(7) . . ?
C13 C14 C10 122.8(7) . . ?
F27 C026 C02E 121.2(7) . . ?
F27 C026 C02M 120.8(7) . . ?
C02E C026 C02M 118.0(8) . . ?
C39 C40 C41 114.1(7) . . ?
C39 C40 H40 123.0 . . ?
C41 C40 H40 123.0 . . ?
C4 C5 C6 129.2(7) . . ?
C4 C5 S006 121.9(6) . . ?
C6 C5 S006 108.8(6) . . ?
F6 C29 C30 116.1(7) . . ?
F6 C29 C28 121.2(7) . . ?
C30 C29 C28 122.8(7) . . ?
C20 C19 C18 128.8(7) . . ?
C20 C19 S002 109.9(6) . . ?
C18 C19 S002 121.2(6) . . ?
C17 C18 C19 130.2(7) . . ?
C17 C18 S003 110.2(5) . . ?
C19 C18 S003 119.2(6) . . ?
C78 C79 C80 113.9(7) . . ?
C78 C79 H79 123.0 . . ?
C80 C79 H79 123.0 . . ?
C41 C42 C49 127.7(7) . . ?
C41 C42 C43 119.5(7) . . ?
C49 C42 C43 112.8(7) . . ?
C030 C02E F28 120.2(7) . . ?
C030 C02E C026 121.1(8) . . ?
F28 C02E C026 118.7(8) . . ?
C02X C02F C02M 115.5(7) . . ?
C02X C02F C90 122.1(7) . . ?
C02M C02F C90 122.3(7) . . ?
C27 C34 C35 127.1(7) . . ?
C27 C34 S00A 124.1(5) . . ?
C35 C34 S00A 108.7(6) . . ?
C90 C91 C92 126.5(7) . . ?
C90 C91 S008 125.9(6) . . ?
C92 C91 S008 107.6(5) . . ?
C67 C62 C63 115.9(8) . . ?
C67 C62 C61 120.0(8) . . ?
C63 C62 C61 123.9(8) . . ?
C18 C17 C16 114.1(7) . . ?
C18 C17 H17 122.9 . . ?
C16 C17 H17 122.9 . . ?
C51 C52 C53 129.3(7) . . ?
C51 C52 S007 110.7(5) . . ?
C53 C52 S007 120.0(6) . . ?
C42 C41 C40 126.3(7) . . ?
C42 C41 S004 125.2(6) . . ?
C40 C41 S004 108.5(6) . . ?
F26 C02M C02F 121.2(7) . . ?
F26 C02M C026 115.6(7) . . ?
C02F C02M C026 123.1(7) . . ?
C7 C6 C5 115.5(7) . . ?
C7 C6 H6 122.3 . . ?
C5 C6 H6 122.3 . . ?
F5 C11 C12 118.7(7) . . ?
F5 C11 C10 118.2(7) . . ?
C12 C11 C10 123.1(8) . . ?
C24 C25 C26 114.3(7) . . ?
C24 C25 H25 122.9 . . ?
C26 C25 H25 122.9 . . ?
C35 C36 C37 114.6(7) . . ?
C35 C36 H36 122.7 . . ?
C37 C36 H36 122.7 . . ?
F9 C32 C31 121.6(7) . . ?
F9 C32 C33 118.5(7) . . ?
C31 C32 C33 119.9(7) . . ?
C9 C8 C7 127.5(7) . . ?
C9 C8 S006 123.1(5) . . ?
C7 C8 S006 109.3(6) . . ?
F2 C13 C03U 119.0(8) . . ?
F2 C13 C14 120.5(8) . . ?
C03U C13 C14 120.4(9) . . ?
C31 C30 F7 121.5(7) . . ?
C31 C30 C29 119.1(7) . . ?
F7 C30 C29 119.4(7) . . ?
C61 C1 C2 126.0(7) . . ?
C61 C1 S00B 124.3(6) . . ?
C2 C1 S00B 109.7(6) . . ?
F30 C02X C02F 118.6(7) . . ?
F30 C02X C030 118.5(7) . . ?
C02F C02X C030 122.9(8) . . ?
C40 C39 C38 114.8(7) . . ?
C40 C39 H39 122.6 . . ?
C38 C39 H39 122.6 . . ?
F29 C030 C02E 121.1(7) . . ?
F29 C030 C02X 119.6(7) . . ?
C02E C030 C02X 119.2(7) . . ?
C69 C68 C95 114.1(7) . 2_656 ?
C69 C68 H68 123.0 . . ?
C95 C68 H68 123.0 2_656 . ?
C91 C90 C89 126.2(7) . . ?
C91 C90 C02F 118.1(6) . . ?
C89 C90 C02F 115.6(7) . . ?
C15 C16 C17 114.2(7) . . ?
C15 C16 H16 122.9 . . ?
C17 C16 H16 122.9 . . ?
C79 C78 C71 126.6(7) . . ?
C79 C78 S00C 109.5(6) . . ?
C71 C78 S00C 123.7(6) . . ?
C93 C92 C91 114.9(7) . . ?
C93 C92 H92 122.6 . . ?
C91 C92 H92 122.6 . . ?
C1 C61 C60 129.3(7) . . ?
C1 C61 C62 117.7(6) . . ?
C60 C61 C62 113.0(7) . . ?
C22 C21 C20 112.4(7) . . ?
C22 C21 H21 123.8 . . ?
C20 C21 H21 123.8 . . ?
C92 C93 C94 115.1(7) . . ?
C92 C93 H93 122.5 . . ?
C94 C93 H93 122.5 . . ?
C89 C88 C87 113.5(8) . . ?
C89 C88 H88 123.3 . . ?
C87 C88 H88 123.3 . . ?
C52 C51 C50 113.1(7) . . ?
C52 C51 H51 123.4 . . ?
C50 C51 H51 123.4 . . ?
C32 C31 C30 121.1(8) . . ?
C32 C31 F8 119.5(7) . . ?
C30 C31 F8 119.4(7) . . ?
C11 C10 C14 114.1(7) . . ?
C11 C10 C9 125.7(7) . . ?
C14 C10 C9 120.1(7) . . ?
C81 C80 C79 113.7(7) . . ?
C81 C80 H80 123.2 . . ?
C79 C80 H80 123.2 . . ?
C82 C83 C84 112.7(7) . . ?
C82 C83 H83 123.6 . . ?
C84 C83 H83 123.6 . . ?
C59 C60 C61 127.8(8) . . ?
C59 C60 S00E 109.8(6) . . ?
C61 C60 S00E 122.4(6) . . ?
C59 C58 C57 113.9(7) . . ?
C59 C58 H58 123.0 . . ?
C57 C58 H58 123.0 . . ?
C2 C3 C4 115.4(7) . . ?
C2 C3 H3 122.3 . . ?
C4 C3 H3 122.3 . . ?
C6 C7 C8 113.8(7) . . ?
C6 C7 H7 123.1 . . ?
C8 C7 H7 123.1 . . ?
F16 C67 C62 119.5(8) . . ?
F16 C67 C66 116.0(8) . . ?
C62 C67 C66 124.4(9) . . ?
C87 C86 C85 129.0(7) . . ?
C87 C86 S00D 110.4(6) . . ?
C85 C86 S00D 120.6(6) . . ?
C84 C85 C86 128.4(7) . . ?
C84 C85 S00F 110.0(6) . . ?
C86 C85 S00F 121.5(6) . . ?
C83 C82 C81 128.8(7) . . ?
C83 C82 S00F 111.0(6) . . ?
C81 C82 S00F 120.2(6) . . ?
C23 C24 C25 112.5(7) . . ?
C23 C24 H24 123.8 . . ?
C25 C24 H24 123.8 . . ?
C5 C4 C3 127.7(7) . . ?
C5 C4 S00B 123.5(6) . . ?
C3 C4 S00B 108.8(6) . . ?
C80 C81 C82 129.0(7) . . ?
C80 C81 S00C 110.6(5) . . ?
C82 C81 S00C 120.4(6) . . ?
C3 C2 C1 113.4(7) . . ?
C3 C2 H2 123.3 . . ?
C1 C2 H2 123.3 . . ?
C19 C20 C21 114.2(7) . . ?
C19 C20 H20 122.9 . . ?
C21 C20 H20 122.9 . . ?
C60 C59 C58 114.7(8) . . ?
C60 C59 H59 122.7 . . ?
C58 C59 H59 122.7 . . ?
C68 C69 C70 114.7(7) . . ?
C68 C69 H69 122.7 . . ?
C70 C69 H69 122.7 . . ?
F3 C03U C13 121.9(9) . . ?
F3 C03U C12 119.5(8) . . ?
C13 C03U C12 118.6(8) . . ?
C36 C35 C34 114.8(7) . . ?
C36 C35 H35 122.6 . . ?
C34 C35 H35 122.6 . . ?
C48 C43 C44 117.8(10) . . ?
C48 C43 C42 120.6(10) . . ?
C44 C43 C42 121.6(9) . . ?
C51 C50 C49 114.8(7) . . ?
C51 C50 H50 122.6 . . ?
C49 C50 H50 122.6 . . ?
F4 C12 C11 119.1(8) . . ?
F4 C12 C03U 120.0(8) . . ?
C11 C12 C03U 120.9(8) . . ?
F20 C63 C62 119.7(9) . . ?
F20 C63 C64 119.7(9) . . ?
C62 C63 C64 120.6(9) . . ?
C85 C84 C83 113.5(7) . . ?
C85 C84 H84 123.2 . . ?
C83 C84 H84 123.2 . . ?
C86 C87 C88 113.6(7) . . ?
C86 C87 H87 123.2 . . ?
C88 C87 H87 123.2 . . ?
C65 C64 F19 121.0(10) . . ?
C65 C64 C63 121.1(10) . . ?
F19 C64 C63 117.8(10) . . ?
C64 C65 F18 118.8(11) . . ?
C64 C65 C66 120.6(10) . . ?
F18 C65 C66 120.6(11) . . ?
F15 C44 C43 118.8(9) . . ?
F15 C44 C45 121.3(11) . . ?
C43 C44 C45 120.0(11) . . ?
C46 C47 F12 129.0(10) . . ?
C46 C47 C48 117.4(11) . . ?
F12 C47 C48 113.4(10) . . ?
F11 C48 C43 122.0(9) . . ?
F11 C48 C47 118.5(10) . . ?
C43 C48 C47 119.5(11) . . ?
F17 C66 C65 121.0(9) . . ?
F17 C66 C67 121.6(10) . . ?
C65 C66 C67 117.5(10) . . ?
C47 C46 C45 126.4(11) . . ?
C47 C46 F13 116.7(10) . . ?
C45 C46 F13 116.8(11) . . ?
C46 C45 F14 125.3(10) . . ?
C46 C45 C44 118.8(12) . . ?
F14 C45 C44 115.9(10) . . ?

_refine_diff_density_max         1.332
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.118



####################################################################### 
# 
# 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_T1_a
_database_code_depnum_ccdc_archive 'CCDC 2294163'
loop_
_audit_author_name
_audit_author_address
'Pragati Shukla'
;Indian Institute of Science Education and Research PUNE
India
;
_audit_update_record             
;
2023-09-11 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_T1_a                
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: This is due to poor data quality of the weakly
          diffracted crystal
;
_vrf_PLAT020_T1_a                
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.262 Report
RESPONSE: This is due to poor data quality of the weakly
          diffracted crystal
;
_vrf_PLAT430_T1_a                
;
PROBLEM: Short Inter D...A Contact  O1       ..O2       .       2.42 Ang.  
RESPONSE: This is due to presence of disordered atom locations for the 
          trifluoroacetate anion and other residual peaks. However, 
          these alerts do not affect the main results in the manuscript
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H74 Cl2 F6 O5 S10'
_chemical_formula_weight         1861.09

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   23.966(8)
_cell_length_b                   12.143(4)
_cell_length_c                   32.204(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.057(11)
_cell_angle_gamma                90
_cell_volume                     9255(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9507
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      21.01

_exptl_crystal_description       Needle
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             3848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.361
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            343877
_diffrn_reflns_av_unetI/netI     0.1658
_diffrn_reflns_av_R_equivalents  0.2624
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.885
_diffrn_reflns_theta_max         28.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             23152
_reflns_number_gt                10970
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1160P)²+49.9305P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         23152
_refine_ls_number_parameters     1063
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2413
_refine_ls_R_factor_gt           0.1170
_refine_ls_wR_factor_ref         0.3327
_refine_ls_wR_factor_gt          0.2736
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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
S6 S 0.70529(7) 1.16536(14) 0.59070(5) 0.0332(4) Uani 1 1 d . . . . .
S2 S 0.95403(7) 0.63776(14) 0.55216(5) 0.0310(4) Uani 1 1 d . . . . .
S5 S 0.84254(7) 1.05049(14) 0.52789(6) 0.0335(4) Uani 1 1 d . . . . .
S3 S 1.00145(7) 0.76629(14) 0.48683(6) 0.0338(4) Uani 1 1 d . . . . .
S7 S 0.59717(7) 1.22412(15) 0.62107(6) 0.0343(4) Uani 1 1 d . . . . .
S4 S 0.91863(7) 0.94770(15) 0.46639(6) 0.0370(4) Uani 1 1 d . . . . .
S1 S 0.83144(7) 0.71213(15) 0.54541(6) 0.0356(4) Uani 1 1 d . . . . .
S10 S 0.67475(7) 0.90064(14) 0.52286(6) 0.0357(4) Uani 1 1 d . . . . .
S9 S 0.57403(7) 1.06253(14) 0.48932(6) 0.0358(4) Uani 1 1 d . . . . .
S8 S 0.51615(7) 1.20305(15) 0.54351(6) 0.0381(4) Uani 1 1 d . . . . .
Cl1 Cl 0.3618(2) 0.6268(4) 0.5077(2) 0.1858(18) Uani 1 1 d . . . . .
Cl2 Cl 0.3076(2) 0.4708(4) 0.4527(2) 0.1858(18) Uani 1 1 d . . . . .
C34 C 1.0620(3) 0.5997(5) 0.5325(2) 0.0286(14) Uani 1 1 d . . . . .
C22 C 0.7512(3) 1.1535(5) 0.4996(2) 0.0321(15) Uani 1 1 d . . . . .
H22 H 0.716945 1.190561 0.497963 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7810(3) 1.1152(5) 0.5369(2) 0.0306(15) Uani 1 1 d . . . . .
C62 C 1.0142(3) 0.9034(6) 0.3711(2) 0.0347(16) Uani 1 1 d . . . . .
C33 C 1.0539(3) 0.6655(5) 0.4965(2) 0.0301(15) Uani 1 1 d . . . . .
C35 C 1.0240(2) 0.5904(5) 0.5615(2) 0.0286(14) Uani 1 1 d . . . . .
C39 C 0.8893(3) 0.6047(5) 0.6167(2) 0.0329(15) Uani 1 1 d . . . . .
C30 C 1.0207(3) 0.8033(5) 0.4388(2) 0.0321(15) Uani 1 1 d . . . . .
C69 C 1.0443(3) 1.0004(6) 0.3669(2) 0.0348(16) Uani 1 1 d . . . . .
C23 C 0.7768(3) 1.1318(5) 0.4648(2) 0.0350(16) Uani 1 1 d . . . . .
H23 H 0.761373 1.151959 0.437526 0.042 Uiso 1 1 calc R U . . .
C43 C 0.7681(3) 0.7755(6) 0.5509(2) 0.0351(16) Uani 1 1 d . . . . .
C7 C 0.4734(3) 1.2326(5) 0.4954(2) 0.0319(15) Uani 1 1 d . . . . .
C20 C 0.7694(3) 1.1206(5) 0.5790(2) 0.0315(15) Uani 1 1 d . . . . .
C47 C 1.1172(3) 0.5382(5) 0.5429(2) 0.0325(15) Uani 1 1 d . . . . .
C24 C 0.8278(3) 1.0771(5) 0.4748(2) 0.0325(15) Uani 1 1 d . . . . .
C71 C 0.7238(3) 1.1565(6) 0.7213(2) 0.0368(16) Uani 1 1 d . . . . .
C53 C 0.8876(3) 0.5520(6) 0.6580(2) 0.0352(16) Uani 1 1 d . . . . .
C25 C 0.8653(3) 1.0375(6) 0.4471(2) 0.0363(16) Uani 1 1 d . . . . .
C16 C 0.6936(3) 1.1715(5) 0.6763(2) 0.0351(16) Uani 1 1 d . . . . .
C31 C 1.0674(3) 0.7380(6) 0.4320(2) 0.0378(17) Uani 1 1 d . . . . .
H31 H 1.084758 0.745052 0.408277 0.045 Uiso 1 1 calc R U . . .
C36 C 1.0337(3) 0.5388(6) 0.6014(2) 0.0366(16) Uani 1 1 d . . . . .
H36 H 1.068468 0.508590 0.612673 0.044 Uiso 1 1 calc R U . . .
C86 C 0.4510(3) 1.2551(5) 0.4190(2) 0.0346(16) Uani 1 1 d . . . . .
C8 C 0.4262(3) 1.2910(5) 0.5040(3) 0.0399(18) Uani 1 1 d . . . . .
H8 H 0.397680 1.314647 0.482871 0.048 Uiso 1 1 calc R U . . .
C44 C 0.7363(3) 0.8327(6) 0.5161(2) 0.0351(16) Uani 1 1 d . . . . .
C87 C 0.4124(3) 1.1912(6) 0.3918(2) 0.0368(16) Uani 1 1 d . . . . .
C54 C 0.8597(3) 0.4525(6) 0.6598(2) 0.0372(16) Uani 1 1 d . . . . .
C5 C 0.5319(3) 1.1346(6) 0.4494(2) 0.0361(16) Uani 1 1 d . . . . .
C37 C 0.9891(3) 0.5366(6) 0.6217(2) 0.0379(17) Uani 1 1 d . . . . .
H37 H 0.990302 0.503547 0.647915 0.045 Uiso 1 1 calc R U . . .
C32 C 1.0846(3) 0.6642(6) 0.4630(2) 0.0345(16) Uani 1 1 d . . . . .
H32 H 1.114655 0.616332 0.461989 0.041 Uiso 1 1 calc R U . . .
C48 C 1.1189(3) 0.4278(6) 0.5545(2) 0.0353(16) Uani 1 1 d . . . . .
H48 H 1.085369 0.389041 0.554014 0.042 Uiso 1 1 calc R U . . .
C45 C 0.7450(3) 0.8411(6) 0.4749(2) 0.0378(17) Uani 1 1 d . . . . .
H45 H 0.775832 0.809951 0.465099 0.045 Uiso 1 1 calc R U . . .
C2 C 0.6147(3) 1.0073(6) 0.4549(2) 0.0362(16) Uani 1 1 d . . . . .
C29 C 0.9917(3) 0.8818(5) 0.4113(2) 0.0351(16) Uani 1 1 d . . . . .
C72 C 0.7439(3) 1.2482(6) 0.7449(2) 0.0407(17) Uani 1 1 d . . . . .
C1 C 0.6622(3) 0.9395(6) 0.4702(2) 0.0388(17) Uani 1 1 d . . . . .
C40 C 0.8420(3) 0.6665(6) 0.5974(2) 0.0370(16) Uani 1 1 d . . . . .
C78 C 0.7335(3) 1.0505(6) 0.7382(2) 0.0410(17) Uani 1 1 d . . . . .
C46 C 0.7036(3) 0.9000(6) 0.4496(2) 0.0384(17) Uani 1 1 d . . . . .
H46 H 0.703860 0.911736 0.421122 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4252(3) 1.3107(6) 0.5453(3) 0.0424(19) Uani 1 1 d . . . . .
H9 H 0.395888 1.348953 0.554636 0.051 Uiso 1 1 calc R U . . .
C12 C 0.5365(3) 1.2569(6) 0.6418(2) 0.0403(18) Uani 1 1 d . . . . .
C38 C 0.9397(3) 0.5889(6) 0.6003(2) 0.0357(16) Uani 1 1 d . . . . .
C6 C 0.4866(3) 1.2045(6) 0.4567(2) 0.0358(17) Uani 1 1 d . . . . .
C18 C 0.7825(3) 1.1107(6) 0.6520(2) 0.0381(17) Uani 1 1 d . . . . .
H18 H 0.802181 1.097435 0.678774 0.046 Uiso 1 1 calc R U . . .
C52 C 1.1679(3) 0.5918(6) 0.5425(2) 0.0392(17) Uani 1 1 d . . . . .
H52 H 1.167592 0.665365 0.534351 0.047 Uiso 1 1 calc R U . . .
C70 C 1.0506(3) 1.0890(6) 0.3994(2) 0.0438(18) Uani 1 1 d . . . . .
H70A H 1.018960 1.138351 0.394004 0.066 Uiso 1 1 calc R U . . .
H70B H 1.084869 1.129036 0.398379 0.066 Uiso 1 1 calc R U . . .
H70C H 1.051918 1.056613 0.426729 0.066 Uiso 1 1 calc R U . . .
C19 C 0.8055(3) 1.0932(6) 0.6157(2) 0.0395(17) Uani 1 1 d . . . . .
H19 H 0.841703 1.065641 0.615808 0.047 Uiso 1 1 calc R U . . .
C26 C 0.8670(3) 1.0638(7) 0.4059(2) 0.0468(19) Uani 1 1 d . . . . .
H26 H 0.841398 1.111278 0.390187 0.056 Uiso 1 1 calc R U . . .
F101 F 0.3332(3) 0.7390(7) 0.5901(3) 0.125(3) Uani 1 1 d . . . . .
C57 C 0.8959(3) 0.4361(6) 0.7344(2) 0.0402(17) Uani 1 1 d . . . . .
C17 C 0.7273(3) 1.1498(6) 0.6447(2) 0.0335(15) Uani 1 1 d . . . . .
C56 C 0.8650(3) 0.3948(6) 0.6980(2) 0.0430(18) Uani 1 1 d . . . . .
H56 H 0.847232 0.326920 0.698757 0.052 Uiso 1 1 calc R U . . .
C28 C 0.9442(3) 0.9442(6) 0.4191(2) 0.0378(16) Uani 1 1 d . . . . .
C94 C 0.4083(3) 1.0690(6) 0.3966(2) 0.0445(18) Uani 1 1 d . . . . .
H94A H 0.369523 1.046654 0.389970 0.067 Uiso 1 1 calc R U . . .
H94B H 0.422810 1.048792 0.425117 0.067 Uiso 1 1 calc R U . . .
H94C H 0.430040 1.033108 0.377938 0.067 Uiso 1 1 calc R U . . .
C88 C 0.3769(3) 1.2440(7) 0.3598(3) 0.052(2) Uani 1 1 d . . . . .
H88 H 0.350489 1.202491 0.342176 0.062 Uiso 1 1 calc R U . . .
C74 C 0.7753(3) 1.2331(7) 0.7841(2) 0.0435(18) Uani 1 1 d . . . . .
H74 H 0.789323 1.294639 0.799559 0.052 Uiso 1 1 calc R U . . .
C11 C 0.4842(3) 1.2814(6) 0.6169(2) 0.0406(18) Uani 1 1 d . . . . .
C15 C 0.6374(3) 1.2037(6) 0.6704(2) 0.0389(17) Uani 1 1 d . . . . .
C10 C 0.4715(3) 1.2694(6) 0.5731(2) 0.0359(16) Uani 1 1 d . . . . .
C27 C 0.9107(3) 1.0124(7) 0.3901(2) 0.0470(19) Uani 1 1 d . . . . .
H27 H 0.917335 1.022108 0.362654 0.056 Uiso 1 1 calc R U . . .
C49 C 1.1698(3) 0.3752(6) 0.5668(2) 0.0444(19) Uani 1 1 d . . . . .
H49 H 1.170205 0.302106 0.575486 0.053 Uiso 1 1 calc R U . . .
C59 C 0.9214(3) 0.5373(6) 0.7321(2) 0.0469(19) Uani 1 1 d . . . . .
H59 H 0.941455 0.568008 0.756447 0.056 Uiso 1 1 calc R U . . .
C68 C 1.0692(3) 1.0138(7) 0.3308(2) 0.048(2) Uani 1 1 d . . . . .
H68 H 1.089743 1.077527 0.328063 0.058 Uiso 1 1 calc R U . . .
C63 C 1.0086(4) 0.8241(6) 0.3387(3) 0.052(2) Uani 1 1 d . . . . .
C42 C 0.7572(3) 0.7615(6) 0.5910(3) 0.047(2) Uani 1 1 d . . . . .
H42 H 0.725499 0.790624 0.600295 0.057 Uiso 1 1 calc R U . . .
O1 O 0.2786(4) 0.8726(11) 0.6373(3) 0.140(3) Uani 1 1 d . . . . .
C73 C 0.7326(3) 1.3643(6) 0.7284(3) 0.053(2) Uani 1 1 d . . . . .
H73A H 0.696198 1.388115 0.733819 0.079 Uiso 1 1 calc R U . . .
H73B H 0.733068 1.365364 0.698618 0.079 Uiso 1 1 calc R U . . .
H73C H 0.761186 1.413009 0.742160 0.079 Uiso 1 1 calc R U . . .
C75 C 0.7867(3) 1.1304(7) 0.8014(2) 0.0457(19) Uani 1 1 d . . . . .
C41 C 0.7976(3) 0.7002(7) 0.6164(3) 0.050(2) Uani 1 1 d . . . . .
H41 H 0.794798 0.683202 0.644140 0.060 Uiso 1 1 calc R U . . .
C77 C 0.7652(3) 1.0388(7) 0.7777(2) 0.047(2) Uani 1 1 d . . . . .
H77 H 0.772285 0.968612 0.788799 0.056 Uiso 1 1 calc R U . . .
F4 F 0.1845(4) 0.2748(6) 0.6727(3) 0.146(4) Uani 1 1 d . . . . .
C13 C 0.5496(3) 1.2539(8) 0.6866(3) 0.054(2) Uani 1 1 d . . . . .
H13 H 0.523129 1.270197 0.703909 0.065 Uiso 1 1 calc R U . . .
C55 C 0.8230(3) 0.4049(7) 0.6214(2) 0.0473(19) Uani 1 1 d . . . . .
H55A H 0.786146 0.437837 0.618292 0.071 Uiso 1 1 calc R U . . .
H55B H 0.819697 0.326728 0.624771 0.071 Uiso 1 1 calc R U . . .
H55C H 0.839835 0.419951 0.596880 0.071 Uiso 1 1 calc R U . . .
C60 C 0.9181(3) 0.5940(6) 0.6950(2) 0.0470(19) Uani 1 1 d . . . . .
C4 C 0.5495(3) 1.1129(7) 0.4111(3) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.532050 1.142642 0.385781 0.061 Uiso 1 1 calc R U . . .
C58 C 0.9031(4) 0.3744(7) 0.7755(2) 0.052(2) Uani 1 1 d . . . . .
H58A H 0.878584 0.405332 0.793278 0.078 Uiso 1 1 calc R U . . .
H58B H 0.941631 0.380283 0.789104 0.078 Uiso 1 1 calc R U . . .
H58C H 0.893759 0.298268 0.770244 0.078 Uiso 1 1 calc R U . . .
C50 C 1.2191(3) 0.4291(7) 0.5662(2) 0.050(2) Uani 1 1 d . . . . .
H50 H 1.253195 0.392650 0.574178 0.060 Uiso 1 1 calc R U . . .
C51 C 1.2190(3) 0.5388(7) 0.5538(3) 0.049(2) Uani 1 1 d . . . . .
H51 H 1.252795 0.575790 0.553117 0.059 Uiso 1 1 calc R U . . .
F2 F 0.3958(3) 0.7060(8) 0.6435(3) 0.153(4) Uani 1 1 d . . . . .
C66 C 1.0645(4) 0.9371(8) 0.2995(3) 0.056(2) Uani 1 1 d . . . . .
C14 C 0.6036(3) 1.2255(7) 0.7019(3) 0.052(2) Uani 1 1 d . . . . .
H14 H 0.617286 1.220659 0.730523 0.063 Uiso 1 1 calc R U . . .
C79 C 0.7098(4) 0.9504(7) 0.7138(3) 0.060(2) Uani 1 1 d . . . . .
H79A H 0.725690 0.944942 0.688307 0.091 Uiso 1 1 calc R U . . .
H79B H 0.669469 0.957001 0.707057 0.091 Uiso 1 1 calc R U . . .
H79C H 0.719172 0.885611 0.730512 0.091 Uiso 1 1 calc R U . . .
C91 C 0.4549(4) 1.3685(6) 0.4115(3) 0.056(2) Uani 1 1 d . . . . .
C65 C 1.0340(4) 0.8422(8) 0.3039(3) 0.061(3) Uani 1 1 d . . . . .
H65 H 1.030656 0.789242 0.282790 0.073 Uiso 1 1 calc R U . . .
C90 C 0.4195(4) 1.4157(7) 0.3790(3) 0.072(3) Uani 1 1 d . . . . .
H90 H 0.422534 1.490780 0.374015 0.086 Uiso 1 1 calc R U . . .
C89 C 0.3793(4) 1.3552(7) 0.3533(3) 0.065(3) Uani 1 1 d . . . . .
F5 F 0.1506(5) 0.1362(7) 0.6996(3) 0.163(4) Uani 1 1 d . . . . .
C3 C 0.5953(3) 1.0428(8) 0.4144(3) 0.055(2) Uani 1 1 d . . . . .
H3 H 0.611663 1.021308 0.391333 0.066 Uiso 1 1 calc R U . . .
F3 F 0.3107(3) 0.6383(8) 0.6383(3) 0.159(4) Uani 1 1 d . . . . .
O3 O 0.2292(5) 0.1391(7) 0.6270(3) 0.124(2) Uani 1 1 d . . . . .
O2 O 0.2360(5) 0.0087(7) 0.6775(3) 0.124(2) Uani 1 1 d . . . . .
C67 C 1.0907(4) 0.9549(10) 0.2603(3) 0.083(4) Uani 1 1 d . . . . .
H67A H 1.114176 1.019373 0.263676 0.125 Uiso 1 1 calc R U . . .
H67B H 1.061392 0.964607 0.236552 0.125 Uiso 1 1 calc R U . . .
H67C H 1.113233 0.892014 0.255623 0.125 Uiso 1 1 calc R U . . .
C80 C 0.4389(3) 1.3243(9) 0.6385(3) 0.061(2) Uani 1 1 d . . . . .
C76 C 0.8222(4) 1.1162(9) 0.8443(3) 0.067(3) Uani 1 1 d . . . . .
H76A H 0.857371 1.154728 0.845093 0.101 Uiso 1 1 calc R U . . .
H76B H 0.829605 1.039324 0.849572 0.101 Uiso 1 1 calc R U . . .
H76C H 0.802262 1.145506 0.865420 0.101 Uiso 1 1 calc R U . . .
C92 C 0.5003(5) 1.4367(8) 0.4382(3) 0.091(4) Uani 1 1 d . . . . .
H92A H 0.526328 1.388712 0.455157 0.136 Uiso 1 1 calc R U . . .
H92B H 0.482998 1.485088 0.456009 0.136 Uiso 1 1 calc R U . . .
H92C H 0.520198 1.479549 0.420143 0.136 Uiso 1 1 calc R U . . .
C61 C 0.9499(6) 0.7031(8) 0.6943(3) 0.087(4) Uani 1 1 d . . . . .
H61A H 0.940280 0.750624 0.715952 0.131 Uiso 1 1 calc R U . . .
H61B H 0.939452 0.737745 0.667423 0.131 Uiso 1 1 calc R U . . .
H61C H 0.989828 0.689413 0.699150 0.131 Uiso 1 1 calc R U . . .
C64 C 0.9716(6) 0.7231(8) 0.3412(3) 0.096(4) Uani 1 1 d . . . . .
H64A H 0.972054 0.678069 0.316720 0.144 Uiso 1 1 calc R U . . .
H64B H 0.933542 0.746065 0.342396 0.144 Uiso 1 1 calc R U . . .
H64C H 0.985807 0.681581 0.365931 0.144 Uiso 1 1 calc R U . . .
F6 F 0.2318(5) 0.2013(9) 0.7247(3) 0.189(5) Uani 1 1 d . . . . .
C95 C 0.3237(7) 0.8282(17) 0.6567(5) 0.140(3) Uani 1 1 d . . . . .
C81 C 0.3873(5) 1.2765(16) 0.6348(4) 0.126(3) Uani 1 1 d . . . . .
H81 H 0.380202 1.213073 0.618699 0.152 Uiso 1 1 calc R U . . .
C97 C 0.2264(8) 0.1035(12) 0.6633(5) 0.124(2) Uani 1 1 d . . . . .
C85 C 0.4464(5) 1.4230(11) 0.6609(4) 0.098(4) Uani 1 1 d . . . . .
H85 H 0.480211 1.461381 0.662140 0.117 Uiso 1 1 calc R U . . .
C98 C 0.1972(7) 0.1772(11) 0.6895(4) 0.107(5) Uani 1 1 d . . . . .
C82 C 0.3441(5) 1.3209(16) 0.6548(4) 0.126(3) Uani 1 1 d . . . . .
H82 H 0.308554 1.288309 0.651688 0.152 Uiso 1 1 calc R U . . .
O4 O 0.3520(4) 0.8497(10) 0.6899(3) 0.140(3) Uani 1 1 d . . . . .
C93 C 0.3401(6) 1.4116(11) 0.3181(4) 0.124(5) Uani 1 1 d . . . . .
H93A H 0.339129 1.370283 0.292546 0.186 Uiso 1 1 calc R U . . .
H93B H 0.353647 1.484660 0.314144 0.186 Uiso 1 1 calc R U . . .
H93C H 0.302773 1.415457 0.325242 0.186 Uiso 1 1 calc R U . . .
C83 C 0.3551(5) 1.4066(16) 0.6773(4) 0.126(3) Uani 1 1 d . . . . .
H83 H 0.327480 1.431995 0.692209 0.152 Uiso 1 1 calc R U . . .
O03C O 0.4867(7) 0.4278(18) 0.7925(3) 0.278(11) Uani 1 1 d . . . . .
C84 C 0.4045(5) 1.4640(16) 0.6809(4) 0.126(3) Uani 1 1 d . . . . .
H84 H 0.409627 1.528673 0.696525 0.152 Uiso 1 1 calc R U . . .
C209 C 0.5343(8) 0.627(2) 0.7396(5) 0.214(12) Uani 1 1 d . . . . .
C205 C 0.3411(6) 0.7287(12) 0.6327(5) 0.098(4) Uiso 1 1 d . . . . .
C206 C 0.3640(8) 0.5662(16) 0.4600(6) 0.151(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S6 C20 1.727(7) . ?
S6 C17 1.747(7) . ?
S2 C38 1.742(7) . ?
S2 C35 1.754(6) . ?
S5 C24 1.721(7) . ?
S5 C21 1.735(6) . ?
S3 C30 1.743(7) . ?
S3 C33 1.748(6) . ?
S7 C12 1.739(7) . ?
S7 C15 1.743(7) . ?
S4 C25 1.719(7) . ?
S4 C28 1.729(8) . ?
S1 C43 1.735(6) . ?
S1 C40 1.744(8) . ?
S10 C44 1.733(6) . ?
S10 C1 1.739(8) . ?
S9 C2 1.722(7) . ?
S9 C5 1.741(7) . ?
S8 C10 1.739(7) . ?
S8 C7 1.754(7) . ?
Cl1 C206 1.710(19) . ?
Cl2 C206 1.769(19) . ?
C34 C33 1.397(9) . ?
C34 C35 1.408(9) . ?
C34 C47 1.509(9) . ?
C22 C21 1.379(9) . ?
C22 C23 1.387(10) . ?
C22 H22 0.9300 . ?
C21 C20 1.427(10) . ?
C62 C69 1.398(10) . ?
C62 C63 1.411(10) . ?
C62 C29 1.503(10) . ?
C33 C32 1.399(10) . ?
C35 C36 1.415(9) . ?
C39 C38 1.405(10) . ?
C39 C40 1.419(9) . ?
C39 C53 1.483(10) . ?
C30 C29 1.407(9) . ?
C30 C31 1.416(9) . ?
C69 C68 1.395(10) . ?
C69 C70 1.492(10) . ?
C23 C24 1.384(9) . ?
C23 H23 0.9300 . ?
C43 C42 1.368(10) . ?
C43 C44 1.432(10) . ?
C7 C6 1.376(10) . ?
C7 C8 1.399(9) . ?
C20 C19 1.389(10) . ?
C47 C52 1.380(10) . ?
C47 C48 1.391(9) . ?
C24 C25 1.445(10) . ?
C71 C72 1.391(10) . ?
C71 C78 1.402(10) . ?
C71 C16 1.526(10) . ?
C53 C54 1.386(10) . ?
C53 C60 1.395(10) . ?
C25 C26 1.373(10) . ?
C16 C15 1.385(10) . ?
C16 C17 1.419(10) . ?
C31 C32 1.355(9) . ?
C31 H31 0.9300 . ?
C36 C37 1.339(10) . ?
C36 H36 0.9300 . ?
C86 C91 1.404(10) . ?
C86 C87 1.404(10) . ?
C86 C6 1.500(9) . ?
C8 C9 1.358(11) . ?
C8 H8 0.9300 . ?
C44 C45 1.377(10) . ?
C87 C88 1.385(10) . ?
C87 C94 1.497(10) . ?
C54 C56 1.405(10) . ?
C54 C55 1.514(10) . ?
C5 C4 1.388(11) . ?
C5 C6 1.427(10) . ?
C37 C38 1.423(9) . ?
C37 H37 0.9300 . ?
C32 H32 0.9300 . ?
C48 C49 1.377(10) . ?
C48 H48 0.9300 . ?
C45 C46 1.380(10) . ?
C45 H45 0.9300 . ?
C2 C3 1.384(10) . ?
C2 C1 1.429(9) . ?
C29 C28 1.422(10) . ?
C72 C74 1.376(10) . ?
C72 C73 1.517(10) . ?
C1 C46 1.365(10) . ?
C40 C41 1.371(10) . ?
C78 C77 1.383(10) . ?
C78 C79 1.508(11) . ?
C46 H46 0.9300 . ?
C9 C10 1.404(10) . ?
C9 H9 0.9300 . ?
C12 C11 1.412(10) . ?
C12 C13 1.427(11) . ?
C18 C19 1.385(10) . ?
C18 C17 1.389(9) . ?
C18 H18 0.9300 . ?
C52 C51 1.382(10) . ?
C52 H52 0.9300 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C19 H19 0.9300 . ?
C26 C27 1.384(10) . ?
C26 H26 0.9300 . ?
F101 C205 1.360(14) . ?
C57 C56 1.380(10) . ?
C57 C59 1.381(10) . ?
C57 C58 1.505(10) . ?
C56 H56 0.9300 . ?
C28 C27 1.403(10) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C88 C89 1.369(12) . ?
C88 H88 0.9300 . ?
C74 C75 1.375(11) . ?
C74 H74 0.9300 . ?
C11 C10 1.400(10) . ?
C11 C80 1.474(11) . ?
C15 C14 1.419(10) . ?
C27 H27 0.9300 . ?
C49 C50 1.354(11) . ?
C49 H49 0.9300 . ?
C59 C60 1.370(11) . ?
C59 H59 0.9300 . ?
C68 C66 1.365(12) . ?
C68 H68 0.9300 . ?
C63 C65 1.374(12) . ?
C63 C64 1.523(13) . ?
C42 C41 1.382(10) . ?
C42 H42 0.9300 . ?
O1 C95 1.279(19) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C75 C77 1.400(11) . ?
C75 C76 1.515(11) . ?
C41 H41 0.9300 . ?
C77 H77 0.9300 . ?
F4 C98 1.318(16) . ?
C13 C14 1.355(10) . ?
C13 H13 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C60 C61 1.529(11) . ?
C4 C3 1.379(11) . ?
C4 H4 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C50 C51 1.390(12) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
F2 C205 1.332(14) . ?
C66 C65 1.384(13) . ?
C66 C67 1.513(12) . ?
C14 H14 0.9300 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C91 C90 1.367(12) . ?
C91 C92 1.521(12) . ?
C65 H65 0.9300 . ?
C90 C89 1.378(13) . ?
C90 H90 0.9300 . ?
C89 C93 1.517(12) . ?
F5 C98 1.311(15) . ?
C3 H3 0.9300 . ?
F3 C205 1.345(15) . ?
O3 C97 1.257(15) . ?
O2 C97 1.246(16) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C80 C81 1.354(16) . ?
C80 C85 1.394(15) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
F6 C98 1.326(16) . ?
C95 O4 1.202(15) . ?
C95 C205 1.53(2) . ?
C81 C82 1.410(16) . ?
C81 H81 0.9300 . ?
C97 C98 1.480(19) . ?
C85 C84 1.371(15) . ?
C85 H85 0.9300 . ?
C82 C83 1.27(2) . ?
C82 H82 0.9300 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C83 C84 1.36(2) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?

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
C20 S6 C17 92.5(3) . . ?
C38 S2 C35 93.0(3) . . ?
C24 S5 C21 92.0(3) . . ?
C30 S3 C33 93.2(3) . . ?
C12 S7 C15 93.3(4) . . ?
C25 S4 C28 92.6(3) . . ?
C43 S1 C40 92.3(3) . . ?
C44 S10 C1 91.5(3) . . ?
C2 S9 C5 92.4(4) . . ?
C10 S8 C7 93.8(3) . . ?
C33 C34 C35 125.3(6) . . ?
C33 C34 C47 118.0(6) . . ?
C35 C34 C47 116.7(6) . . ?
C21 C22 C23 114.0(6) . . ?
C21 C22 H22 123.0 . . ?
C23 C22 H22 123.0 . . ?
C22 C21 C20 131.3(6) . . ?
C22 C21 S5 110.1(5) . . ?
C20 C21 S5 118.6(5) . . ?
C69 C62 C63 119.6(7) . . ?
C69 C62 C29 119.4(6) . . ?
C63 C62 C29 120.8(7) . . ?
C34 C33 C32 127.9(6) . . ?
C34 C33 S3 123.4(5) . . ?
C32 C33 S3 108.7(5) . . ?
C34 C35 C36 127.4(6) . . ?
C34 C35 S2 124.1(5) . . ?
C36 C35 S2 108.5(5) . . ?
C38 C39 C40 125.6(6) . . ?
C38 C39 C53 115.2(6) . . ?
C40 C39 C53 119.1(6) . . ?
C29 C30 C31 127.4(7) . . ?
C29 C30 S3 124.0(5) . . ?
C31 C30 S3 108.6(5) . . ?
C68 C69 C62 118.2(7) . . ?
C68 C69 C70 119.4(7) . . ?
C62 C69 C70 122.4(6) . . ?
C24 C23 C22 112.9(6) . . ?
C24 C23 H23 123.5 . . ?
C22 C23 H23 123.5 . . ?
C42 C43 C44 129.9(6) . . ?
C42 C43 S1 109.9(5) . . ?
C44 C43 S1 120.2(5) . . ?
C6 C7 C8 127.7(6) . . ?
C6 C7 S8 124.4(5) . . ?
C8 C7 S8 108.0(5) . . ?
C19 C20 C21 127.4(6) . . ?
C19 C20 S6 110.2(5) . . ?
C21 C20 S6 122.3(5) . . ?
C52 C47 C48 117.9(6) . . ?
C52 C47 C34 120.4(6) . . ?
C48 C47 C34 121.7(6) . . ?
C23 C24 C25 128.9(7) . . ?
C23 C24 S5 110.9(5) . . ?
C25 C24 S5 120.0(5) . . ?
C72 C71 C78 120.1(6) . . ?
C72 C71 C16 119.7(6) . . ?
C78 C71 C16 120.1(7) . . ?
C54 C53 C60 118.4(7) . . ?
C54 C53 C39 119.7(6) . . ?
C60 C53 C39 121.6(6) . . ?
C26 C25 C24 129.4(6) . . ?
C26 C25 S4 111.4(5) . . ?
C24 C25 S4 119.2(5) . . ?
C15 C16 C17 127.3(6) . . ?
C15 C16 C71 117.9(6) . . ?
C17 C16 C71 114.8(6) . . ?
C32 C31 C30 114.4(6) . . ?
C32 C31 H31 122.8 . . ?
C30 C31 H31 122.8 . . ?
C37 C36 C35 115.0(6) . . ?
C37 C36 H36 122.5 . . ?
C35 C36 H36 122.5 . . ?
C91 C86 C87 119.3(6) . . ?
C91 C86 C6 119.7(6) . . ?
C87 C86 C6 120.9(6) . . ?
C9 C8 C7 115.0(6) . . ?
C9 C8 H8 122.5 . . ?
C7 C8 H8 122.5 . . ?
C45 C44 C43 130.3(6) . . ?
C45 C44 S10 110.3(5) . . ?
C43 C44 S10 119.4(5) . . ?
C88 C87 C86 118.4(7) . . ?
C88 C87 C94 119.6(7) . . ?
C86 C87 C94 122.0(6) . . ?
C53 C54 C56 119.6(7) . . ?
C53 C54 C55 121.4(7) . . ?
C56 C54 C55 119.0(7) . . ?
C4 C5 C6 127.2(6) . . ?
C4 C5 S9 109.8(5) . . ?
C6 C5 S9 123.0(6) . . ?
C36 C37 C38 114.9(6) . . ?
C36 C37 H37 122.6 . . ?
C38 C37 H37 122.6 . . ?
C31 C32 C33 115.1(6) . . ?
C31 C32 H32 122.4 . . ?
C33 C32 H32 122.4 . . ?
C49 C48 C47 120.8(7) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C44 C45 C46 113.8(6) . . ?
C44 C45 H45 123.1 . . ?
C46 C45 H45 123.1 . . ?
C3 C2 C1 129.5(7) . . ?
C3 C2 S9 110.2(5) . . ?
C1 C2 S9 120.2(6) . . ?
C30 C29 C28 125.4(7) . . ?
C30 C29 C62 116.8(6) . . ?
C28 C29 C62 117.8(6) . . ?
C74 C72 C71 119.2(7) . . ?
C74 C72 C73 119.3(7) . . ?
C71 C72 C73 121.6(7) . . ?
C46 C1 C2 129.4(7) . . ?
C46 C1 S10 110.5(5) . . ?
C2 C1 S10 120.0(5) . . ?
C41 C40 C39 125.9(7) . . ?
C41 C40 S1 109.1(5) . . ?
C39 C40 S1 125.0(5) . . ?
C77 C78 C71 118.9(7) . . ?
C77 C78 C79 120.2(7) . . ?
C71 C78 C79 120.9(7) . . ?
C1 C46 C45 113.9(7) . . ?
C1 C46 H46 123.1 . . ?
C45 C46 H46 123.1 . . ?
C8 C9 C10 115.4(7) . . ?
C8 C9 H9 122.3 . . ?
C10 C9 H9 122.3 . . ?
C11 C12 C13 128.0(6) . . ?
C11 C12 S7 123.5(6) . . ?
C13 C12 S7 108.6(5) . . ?
C39 C38 C37 125.2(7) . . ?
C39 C38 S2 126.1(5) . . ?
C37 C38 S2 108.6(5) . . ?
C7 C6 C5 125.9(6) . . ?
C7 C6 C86 116.7(6) . . ?
C5 C6 C86 117.4(6) . . ?
C19 C18 C17 113.9(6) . . ?
C19 C18 H18 123.1 . . ?
C17 C18 H18 123.1 . . ?
C47 C52 C51 121.5(7) . . ?
C47 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C18 C19 C20 113.8(6) . . ?
C18 C19 H19 123.1 . . ?
C20 C19 H19 123.1 . . ?
C25 C26 C27 112.8(7) . . ?
C25 C26 H26 123.6 . . ?
C27 C26 H26 123.6 . . ?
C56 C57 C59 117.4(7) . . ?
C56 C57 C58 122.6(7) . . ?
C59 C57 C58 120.0(7) . . ?
C18 C17 C16 125.3(6) . . ?
C18 C17 S6 109.6(5) . . ?
C16 C17 S6 125.2(5) . . ?
C57 C56 C54 121.8(7) . . ?
C57 C56 H56 119.1 . . ?
C54 C56 H56 119.1 . . ?
C27 C28 C29 125.9(7) . . ?
C27 C28 S4 109.1(5) . . ?
C29 C28 S4 125.1(5) . . ?
C87 C94 H94A 109.5 . . ?
C87 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C87 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C89 C88 C87 122.4(8) . . ?
C89 C88 H88 118.8 . . ?
C87 C88 H88 118.8 . . ?
C75 C74 C72 122.4(8) . . ?
C75 C74 H74 118.8 . . ?
C72 C74 H74 118.8 . . ?
C10 C11 C12 125.7(6) . . ?
C10 C11 C80 117.0(6) . . ?
C12 C11 C80 117.3(7) . . ?
C16 C15 C14 127.4(7) . . ?
C16 C15 S7 123.4(6) . . ?
C14 C15 S7 109.2(5) . . ?
C11 C10 C9 128.9(7) . . ?
C11 C10 S8 123.1(5) . . ?
C9 C10 S8 108.0(6) . . ?
C26 C27 C28 114.2(7) . . ?
C26 C27 H27 122.9 . . ?
C28 C27 H27 122.9 . . ?
C50 C49 C48 120.4(7) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C60 C59 C57 122.0(7) . . ?
C60 C59 H59 119.0 . . ?
C57 C59 H59 119.0 . . ?
C66 C68 C69 122.7(8) . . ?
C66 C68 H68 118.7 . . ?
C69 C68 H68 118.7 . . ?
C65 C63 C62 119.4(8) . . ?
C65 C63 C64 120.6(8) . . ?
C62 C63 C64 120.0(8) . . ?
C43 C42 C41 114.0(7) . . ?
C43 C42 H42 123.0 . . ?
C41 C42 H42 123.0 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C75 C77 117.9(7) . . ?
C74 C75 C76 121.3(8) . . ?
C77 C75 C76 120.9(8) . . ?
C40 C41 C42 114.6(7) . . ?
C40 C41 H41 122.7 . . ?
C42 C41 H41 122.7 . . ?
C78 C77 C75 121.5(7) . . ?
C78 C77 H77 119.3 . . ?
C75 C77 H77 119.3 . . ?
C14 C13 C12 114.8(7) . . ?
C14 C13 H13 122.6 . . ?
C12 C13 H13 122.6 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C59 C60 C53 120.8(7) . . ?
C59 C60 C61 119.2(7) . . ?
C53 C60 C61 120.0(7) . . ?
C3 C4 C5 113.5(7) . . ?
C3 C4 H4 123.2 . . ?
C5 C4 H4 123.2 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C49 C50 C51 120.4(7) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C52 C51 C50 118.9(7) . . ?
C52 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
C68 C66 C65 118.4(8) . . ?
C68 C66 C67 121.6(10) . . ?
C65 C66 C67 120.0(9) . . ?
C13 C14 C15 114.1(7) . . ?
C13 C14 H14 123.0 . . ?
C15 C14 H14 123.0 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C90 C91 C86 119.6(8) . . ?
C90 C91 C92 120.4(8) . . ?
C86 C91 C92 119.9(7) . . ?
C63 C65 C66 121.7(8) . . ?
C63 C65 H65 119.1 . . ?
C66 C65 H65 119.1 . . ?
C91 C90 C89 121.8(8) . . ?
C91 C90 H90 119.1 . . ?
C89 C90 H90 119.1 . . ?
C88 C89 C90 118.4(8) . . ?
C88 C89 C93 121.6(9) . . ?
C90 C89 C93 120.0(9) . . ?
C4 C3 C2 114.1(7) . . ?
C4 C3 H3 123.0 . . ?
C2 C3 H3 123.0 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C81 C80 C85 117.1(11) . . ?
C81 C80 C11 122.5(10) . . ?
C85 C80 C11 120.2(9) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O4 C95 O1 131(2) . . ?
O4 C95 C205 117.5(18) . . ?
O1 C95 C205 111.3(14) . . ?
C80 C81 C82 121.5(16) . . ?
C80 C81 H81 119.2 . . ?
C82 C81 H81 119.2 . . ?
O2 C97 O3 128.6(15) . . ?
O2 C97 C98 115.3(13) . . ?
O3 C97 C98 114.9(14) . . ?
C84 C85 C80 120.7(14) . . ?
C84 C85 H85 119.6 . . ?
C80 C85 H85 119.6 . . ?
F5 C98 F4 107.0(14) . . ?
F5 C98 F6 108.3(12) . . ?
F4 C98 F6 103.1(10) . . ?
F5 C98 C97 114.1(11) . . ?
F4 C98 C97 114.2(12) . . ?
F6 C98 C97 109.5(15) . . ?
C83 C82 C81 118.1(15) . . ?
C83 C82 H82 121.0 . . ?
C81 C82 H82 121.0 . . ?
C89 C93 H93A 109.5 . . ?
C89 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C89 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C82 C83 C84 124.6(14) . . ?
C82 C83 H83 117.7 . . ?
C84 C83 H83 117.7 . . ?
C83 C84 C85 117.7(16) . . ?
C83 C84 H84 121.2 . . ?
C85 C84 H84 121.2 . . ?
F2 C205 F3 109.1(12) . . ?
F2 C205 F101 105.0(11) . . ?
F3 C205 F101 102.6(12) . . ?
F2 C205 C95 111.6(13) . . ?
F3 C205 C95 112.4(13) . . ?
F101 C205 C95 115.6(12) . . ?
Cl1 C206 Cl2 105.7(10) . . ?

_refine_diff_density_max         1.291
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.123

