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

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

data_9
_database_code_depnum_ccdc_archive 'CCDC 2110014'
loop_
_audit_author_name
_audit_author_address
'Madan Ambhore'
;Indian institute of science education and research,pune
India
;
_audit_update_record             
;
2021-09-15 deposited with the CCDC.	2022-03-09 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         'C56 H16 F20 S4 [+ solvent]'
_chemical_formula_sum            'C56 H16 F20 S4 [+ solvent]'
_chemical_formula_weight         1196.93

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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   6.0812(13)
_cell_length_b                   12.799(3)
_cell_length_c                   19.883(4)
_cell_angle_alpha                76.448(5)
_cell_angle_beta                 82.742(5)
_cell_angle_gamma                78.168(5)
_cell_volume                     1467.5(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6885
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.26

_exptl_crystal_description       needle
_exptl_crystal_colour            oranage
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             987
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.260
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_T_max  0.7457
_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            26467
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.057
_diffrn_reflns_theta_max         28.443
_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             7404
_reflns_number_gt                5407
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0840P)²+1.2933P] 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         7377
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1412
_refine_ls_wR_factor_gt          0.1256
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_restrained_S_all      0.886
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.4410(4) 0.25054(16) 0.86219(10) 0.0269(4) Uani 1 1 d . . . . .
C2 C -0.4896(3) 0.27442(16) 0.79407(10) 0.0250(4) Uani 1 1 d . . . . .
C3 C -0.3244(3) 0.24672(16) 0.74367(9) 0.0227(4) Uani 1 1 d . . . . .
C4 C -0.1078(3) 0.19465(15) 0.75920(9) 0.0214(4) Uani 1 1 d . . . . .
C5 C -0.0653(3) 0.17205(16) 0.82879(10) 0.0237(4) Uani 1 1 d . . . . .
C6 C -0.2280(4) 0.19970(17) 0.87966(9) 0.0260(4) Uani 1 1 d . . . . .
C7 C 0.0638(3) 0.15690(16) 0.70559(9) 0.0221(4) Uani 1 1 d . . . . .
C8 C 0.1243(4) 0.23192(17) 0.64861(10) 0.0264(4) Uani 1 1 d . . . . .
C9 C 0.0720(3) 0.34893(16) 0.63683(10) 0.0251(4) Uani 1 1 d . . . . .
H9 H -0.011300 0.385542 0.669658 0.030 Uiso 1 1 calc R U . . .
C10 C 0.1530(4) 0.40223(17) 0.57429(10) 0.0269(4) Uani 1 1 d . . . . .
H10 H 0.134537 0.477981 0.561096 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2698(4) 0.33054(17) 0.53049(10) 0.0305(5) Uani 1 1 d . . . . .
C12 C 0.3647(4) 0.35418(17) 0.46350(10) 0.0318(5) Uani 1 1 d . . . . .
C13 C 0.4059(4) 0.45622(17) 0.42109(10) 0.0274(4) Uani 1 1 d . . . . .
H13 H 0.361027 0.522306 0.435145 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5166(3) 0.44758(16) 0.35843(10) 0.0255(4) Uani 1 1 d . . . . .
H14 H 0.556580 0.507435 0.326127 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5675(4) 0.33845(16) 0.34578(10) 0.0268(4) Uani 1 1 d . . . . .
C16 C 0.6868(3) 0.30316(16) 0.28976(9) 0.0233(4) Uani 1 1 d . . . . .
C17 C 0.7998(3) 0.38167(15) 0.23560(9) 0.0215(4) Uani 1 1 d . . . . .
C18 C 0.9761(3) 0.42483(16) 0.24978(9) 0.0238(4) Uani 1 1 d . . . . .
C19 C 1.0924(3) 0.49109(17) 0.19874(11) 0.0263(4) Uani 1 1 d . . . . .
C20 C 1.0326(4) 0.51619(16) 0.13141(10) 0.0281(4) Uani 1 1 d . . . . .
C21 C 0.8582(4) 0.47515(17) 0.11549(9) 0.0279(4) Uani 1 1 d . . . . .
C22 C 0.7459(3) 0.40831(17) 0.16726(10) 0.0245(4) Uani 1 1 d . . . . .
C23 C 0.7365(3) 0.18847(16) 0.28335(9) 0.0222(4) Uani 1 1 d . . . . .
C24 C 0.5790(3) 0.11870(16) 0.30516(10) 0.0232(4) Uani 1 1 d . . . . .
H24 H 0.431200 0.147335 0.318698 0.028 Uiso 1 1 calc R U . . .
C25 C 0.6402(3) 0.00789(16) 0.30684(9) 0.0228(4) Uani 1 1 d . . . . .
H25 H 0.532946 -0.036794 0.321814 0.027 Uiso 1 1 calc R U . . .
C26 C 0.8614(3) -0.03827(16) 0.28630(9) 0.0221(4) Uani 1 1 d . . . . .
C27 C 1.0114(3) 0.03315(16) 0.25824(10) 0.0252(4) Uani 1 1 d . . . . .
H27 H 1.154218 0.005847 0.239882 0.030 Uiso 1 1 calc R U . . .
C28 C 0.9513(3) 0.14354(16) 0.25728(10) 0.0252(4) Uani 1 1 d . . . . .
H28 H 1.055429 0.188975 0.238980 0.030 Uiso 1 1 calc R U . . .
F1 F 1.0405(2) 0.40162(11) 0.31450(6) 0.0346(3) Uani 1 1 d . . . . .
F2 F 1.2596(2) 0.53182(11) 0.21472(7) 0.0374(3) Uani 1 1 d . . . . .
F3 F 1.1430(3) 0.58157(12) 0.08247(7) 0.0424(4) Uani 1 1 d . . . . .
F4 F 0.7979(3) 0.50052(12) 0.05065(6) 0.0424(4) Uani 1 1 d . . . . .
F5 F 0.5789(2) 0.36909(12) 0.15009(6) 0.0350(3) Uani 1 1 d . . . . .
F6 F -0.3818(2) 0.26967(11) 0.67798(6) 0.0327(3) Uani 1 1 d . . . . .
F7 F -0.6970(2) 0.32570(11) 0.77654(7) 0.0352(3) Uani 1 1 d . . . . .
F8 F -0.6006(2) 0.27820(11) 0.91096(6) 0.0403(3) Uani 1 1 d . . . . .
F9 F -0.1807(2) 0.17684(12) 0.94606(6) 0.0381(3) Uani 1 1 d . . . . .
F10 F 0.1401(2) 0.12160(11) 0.84776(6) 0.0320(3) Uani 1 1 d . . . . .
S1 S 0.45958(12) 0.24967(5) 0.41813(3) 0.04158(18) Uani 1 1 d . . . . .
S2 S 0.27905(12) 0.19429(4) 0.57438(3) 0.04078(17) 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
C1 F8 1.338(2) . ?
C1 C6 1.372(3) . ?
C1 C2 1.373(3) . ?
C2 F7 1.344(2) . ?
C2 C3 1.381(3) . ?
C3 F6 1.345(2) . ?
C3 C4 1.386(3) . ?
C4 C5 1.392(3) . ?
C4 C7 1.487(2) . ?
C5 F10 1.339(2) . ?
C5 C6 1.378(3) . ?
C6 F9 1.339(2) . ?
C7 C8 1.368(3) . ?
C7 C26 1.469(3) 2_656 ?
C8 C9 1.434(3) . ?
C8 S2 1.7584(19) . ?
C9 C10 1.356(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.434(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(3) . ?
C11 S2 1.751(2) . ?
C12 C13 1.430(3) . ?
C12 S1 1.747(2) . ?
C13 C14 1.356(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.441(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(3) . ?
C15 S1 1.7585(19) . ?
C16 C23 1.469(3) . ?
C16 C17 1.494(3) . ?
C17 C22 1.386(3) . ?
C17 C18 1.388(3) . ?
C18 F1 1.341(2) . ?
C18 C19 1.382(3) . ?
C19 F2 1.335(2) . ?
C19 C20 1.379(3) . ?
C20 F3 1.335(2) . ?
C20 C21 1.375(3) . ?
C21 F4 1.333(2) . ?
C21 C22 1.381(3) . ?
C22 F5 1.333(2) . ?
C23 C24 1.402(3) . ?
C23 C28 1.402(3) . ?
C24 C25 1.384(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.405(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.398(3) . ?
C27 C28 1.381(3) . ?
C27 H27 0.9300 . ?
C28 H28 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
F8 C1 C6 120.44(18) . . ?
F8 C1 C2 119.80(19) . . ?
C6 C1 C2 119.75(17) . . ?
F7 C2 C1 119.99(17) . . ?
F7 C2 C3 120.21(18) . . ?
C1 C2 C3 119.80(19) . . ?
F6 C3 C2 117.52(18) . . ?
F6 C3 C4 120.22(16) . . ?
C2 C3 C4 122.24(17) . . ?
C3 C4 C5 116.17(17) . . ?
C3 C4 C7 121.88(17) . . ?
C5 C4 C7 121.76(18) . . ?
F10 C5 C6 118.15(17) . . ?
F10 C5 C4 119.54(17) . . ?
C6 C5 C4 122.30(19) . . ?
F9 C6 C1 119.66(17) . . ?
F9 C6 C5 120.60(19) . . ?
C1 C6 C5 119.74(18) . . ?
C8 C7 C26 123.73(16) . 2_656 ?
C8 C7 C4 119.01(17) . . ?
C26 C7 C4 116.87(16) 2_656 . ?
C7 C8 C9 128.48(17) . . ?
C7 C8 S2 122.65(16) . . ?
C9 C8 S2 108.84(14) . . ?
C10 C9 C8 115.08(17) . . ?
C10 C9 H9 122.5 . . ?
C8 C9 H9 122.5 . . ?
C9 C10 C11 113.51(18) . . ?
C9 C10 H10 123.2 . . ?
C11 C10 H10 123.2 . . ?
C12 C11 C10 130.1(2) . . ?
C12 C11 S2 119.93(16) . . ?
C10 C11 S2 109.93(14) . . ?
C11 C12 C13 130.0(2) . . ?
C11 C12 S1 119.94(17) . . ?
C13 C12 S1 110.09(14) . . ?
C14 C13 C12 113.67(19) . . ?
C14 C13 H13 123.2 . . ?
C12 C13 H13 123.2 . . ?
C13 C14 C15 114.82(18) . . ?
C13 C14 H14 122.6 . . ?
C15 C14 H14 122.6 . . ?
C16 C15 C14 128.40(18) . . ?
C16 C15 S1 122.89(16) . . ?
C14 C15 S1 108.66(13) . . ?
C15 C16 C23 123.91(17) . . ?
C15 C16 C17 118.89(18) . . ?
C23 C16 C17 116.71(16) . . ?
C22 C17 C18 116.48(17) . . ?
C22 C17 C16 121.50(18) . . ?
C18 C17 C16 121.82(17) . . ?
F1 C18 C19 117.81(18) . . ?
F1 C18 C17 120.08(17) . . ?
C19 C18 C17 122.10(18) . . ?
F2 C19 C20 120.20(18) . . ?
F2 C19 C18 120.19(18) . . ?
C20 C19 C18 119.61(19) . . ?
F3 C20 C21 120.68(19) . . ?
F3 C20 C19 119.4(2) . . ?
C21 C20 C19 119.89(18) . . ?
F4 C21 C20 120.04(18) . . ?
F4 C21 C22 120.5(2) . . ?
C20 C21 C22 119.44(18) . . ?
F5 C22 C21 118.03(18) . . ?
F5 C22 C17 119.50(17) . . ?
C21 C22 C17 122.47(19) . . ?
C24 C23 C28 117.37(18) . . ?
C24 C23 C16 122.55(17) . . ?
C28 C23 C16 120.03(18) . . ?
C25 C24 C23 121.03(18) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 121.15(18) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 117.43(18) . . ?
C27 C26 C7 120.49(17) . 2_656 ?
C25 C26 C7 122.08(18) . 2_656 ?
C28 C27 C26 121.19(18) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C23 121.31(18) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
C12 S1 C15 92.65(10) . . ?
C11 S2 C8 92.60(10) . . ?

_refine_diff_density_max         1.099
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_sp1296
_database_code_depnum_ccdc_archive 'CCDC 1588228'
loop_
_audit_author_name
_audit_author_address
'Madan Ambhore'
;Indian institute of science education and research,pune
India
;
_audit_update_record             
;
2021-09-15 deposited with the CCDC.	2022-03-09 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         'C64 H20 F20 S4 [+ solvent]'
_chemical_formula_sum            'C64 H20 F20 S4 [+ solvent]'
_chemical_formula_weight         1297.04

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

_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                   12.034(4)
_cell_length_b                   16.046(5)
_cell_length_c                   17.758(5)
_cell_angle_alpha                72.188(7)
_cell_angle_beta                 80.299(7)
_cell_angle_gamma                70.456(7)
_cell_volume                     3068.1(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4383
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      23.88

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             1296.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.255
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6857
_exptl_absorpt_correction_T_max  0.7457
_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            58312
_diffrn_reflns_av_unetI/netI     0.1142
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.208
_diffrn_reflns_theta_max         28.707
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15857
_reflns_number_gt                8842
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1058P)²+6.9207P] 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         15433
_refine_ls_number_parameters     793
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.2198
_refine_ls_wR_factor_gt          0.1877
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.80691(10) 0.68129(7) 0.08660(6) 0.0172(2) Uani 1 1 d . . . . .
S3 S 0.79363(10) 0.85531(7) 0.22209(6) 0.0176(2) Uani 1 1 d . . . . .
S1 S 0.80614(10) 0.51085(7) 0.25040(6) 0.0175(2) Uani 1 1 d . . . . .
S4 S 0.78885(10) 0.68653(8) 0.38713(6) 0.0171(2) Uani 1 1 d . . . . .
F5 F 0.9072(2) 0.21676(19) 0.49068(16) 0.0285(6) Uani 1 1 d . . . . .
F1 F 0.6328(3) 0.2967(2) 0.30144(15) 0.0317(7) Uani 1 1 d . . . . .
F16 F 0.9792(2) 0.8608(2) -0.15517(17) 0.0324(7) Uani 1 1 d . . . . .
F11 F 0.6475(3) 1.1496(2) 0.18239(17) 0.0374(7) Uani 1 1 d . . . . .
F6 F 0.9384(3) 0.3908(2) 0.61210(16) 0.0342(7) Uani 1 1 d . . . . .
F15 F 0.9237(3) 1.0885(2) -0.03156(18) 0.0367(7) Uani 1 1 d . . . . .
F21 F 0.6308(3) 0.7872(2) -0.15434(17) 0.0345(7) Uani 1 1 d . . . . .
F8 F 0.8919(3) 0.4628(2) 0.85341(16) 0.0390(8) Uani 1 1 d . . . . .
F4 F 0.8902(3) 0.0466(2) 0.53899(18) 0.0397(8) Uani 1 1 d . . . . .
F3 F 0.7472(3) -0.0016(2) 0.46648(18) 0.0420(8) Uani 1 1 d . . . . .
F2 F 0.6213(3) 0.1242(2) 0.34736(17) 0.0416(8) Uani 1 1 d . . . . .
F10 F 0.6762(3) 0.6712(2) 0.64221(17) 0.0485(9) Uani 1 1 d . . . . .
F17 F 1.0111(3) 0.8919(2) -0.31276(18) 0.0431(8) Uani 1 1 d . . . . .
F14 F 0.9172(3) 1.2647(2) -0.0808(2) 0.0472(9) Uani 1 1 d . . . . .
F7 F 0.9931(3) 0.3446(2) 0.76311(18) 0.0484(9) Uani 1 1 d . . . . .
F13 F 0.7744(4) 1.3852(2) 0.0004(2) 0.0486(9) Uani 1 1 d . . . . .
F12 F 0.6436(4) 1.3254(2) 0.13241(19) 0.0529(10) Uani 1 1 d . . . . .
F18 F 0.8572(4) 0.8675(2) -0.39316(17) 0.0564(11) Uani 1 1 d . . . . .
F9 F 0.7312(4) 0.6246(2) 0.79318(18) 0.0544(10) Uani 1 1 d . . . . .
F19 F 0.6612(4) 0.8214(2) -0.31355(19) 0.0553(11) Uani 1 1 d . . . . .
C20 C 0.6677(4) 0.9722(3) -0.0596(2) 0.0147(8) Uani 1 1 d . . . . .
C13 C 0.7507(4) 0.9818(3) 0.0453(2) 0.0154(8) Uani 1 1 d . . . . .
C3 C 0.8532(4) 0.3475(3) 0.2319(2) 0.0178(9) Uani 1 1 d . . . . .
H3 H 0.866222 0.284745 0.242141 0.021 Uiso 1 1 calc R U . . .
C30 C 0.7910(4) 0.5611(3) 0.5345(2) 0.0166(9) Uani 1 1 d . . . . .
C14 C 0.6660(4) 1.0329(3) -0.0113(2) 0.0148(8) Uani 1 1 d . . . . .
C4 C 0.8704(4) 0.4014(3) 0.1584(2) 0.0161(8) Uani 1 1 d . . . . .
H4 H 0.897312 0.378538 0.114228 0.019 Uiso 1 1 calc R U . . .
C32 C 0.7996(4) 0.4705(3) 0.4377(2) 0.0170(9) Uani 1 1 d . . . . .
H32 H 0.857492 0.489742 0.401535 0.020 Uiso 1 1 calc R U . . .
C7 C 0.8647(4) 0.5582(3) 0.0076(2) 0.0161(8) Uani 1 1 d . . . . .
H7 H 0.886645 0.502209 -0.004693 0.019 Uiso 1 1 calc R U . . .
C10 C 0.7888(4) 0.8074(3) -0.0617(2) 0.0162(9) Uani 1 1 d . . . . .
C9 C 0.8162(4) 0.7174(3) -0.0183(2) 0.0157(8) Uani 1 1 d . . . . .
C53 C 0.7734(4) 0.2624(3) 0.3928(2) 0.0167(9) Uani 1 1 d . . . . .
C11 C 0.7545(4) 0.8867(3) -0.0301(2) 0.0165(9) Uani 1 1 d . . . . .
C35 C 0.6664(4) 0.4566(3) 0.5450(2) 0.0168(9) Uani 1 1 d . . . . .
C24 C 0.8758(4) 0.9280(3) 0.3044(3) 0.0174(9) Uani 1 1 d . . . . .
H24 H 0.906288 0.936204 0.345485 0.021 Uiso 1 1 calc R U . . .
C58 C 0.8360(4) 0.1959(3) 0.4538(3) 0.0189(9) Uani 1 1 d . . . . .
C2 C 0.8134(4) 0.3946(3) 0.2928(2) 0.0156(8) Uani 1 1 d . . . . .
C47 C 0.8119(4) 0.5344(3) 0.6204(2) 0.0187(9) Uani 1 1 d . . . . .
C34 C 0.6633(4) 0.3960(3) 0.4980(2) 0.0173(9) Uani 1 1 d . . . . .
C26 C 0.8392(4) 0.7795(3) 0.3793(2) 0.0158(8) Uani 1 1 d . . . . .
C33 C 0.7478(4) 0.4069(3) 0.4312(2) 0.0166(9) Uani 1 1 d . . . . .
C6 C 0.8423(4) 0.5659(3) 0.0869(2) 0.0169(9) Uani 1 1 d . . . . .
C25 C 0.8405(4) 0.8488(3) 0.3122(2) 0.0168(9) Uani 1 1 d . . . . .
C28 C 0.8662(4) 0.6958(3) 0.5118(3) 0.0192(9) Uani 1 1 d . . . . .
H28 H 0.889484 0.681818 0.562646 0.023 Uiso 1 1 calc R U . . .
C65 C 0.8514(4) 0.6391(3) -0.0483(2) 0.0191(9) Uani 1 1 d . . . . .
H65 H 0.864273 0.643277 -0.102331 0.023 Uiso 1 1 calc R U . . .
C12 C 0.8018(4) 0.8941(3) 0.0334(3) 0.0184(9) Uani 1 1 d . . . . .
H12 H 0.859366 0.847105 0.063612 0.022 Uiso 1 1 calc R U . . .
C1 C 0.7784(4) 0.3591(3) 0.3698(2) 0.0154(8) Uani 1 1 d . . . . .
C21 C 0.7842(4) 1.0151(3) 0.1023(2) 0.0180(9) Uani 1 1 d . . . . .
C40 C 0.5878(4) 0.3430(3) 0.5134(3) 0.0202(9) Uani 1 1 d . . . . .
H40 H 0.593763 0.311509 0.476040 0.024 Uiso 1 1 calc R U . . .
C27 C 0.8764(4) 0.7717(3) 0.4545(2) 0.0183(9) Uani 1 1 d . . . . .
H27 H 0.905099 0.814860 0.463070 0.022 Uiso 1 1 calc R U . . .
C31 C 0.7533(4) 0.5012(3) 0.5053(2) 0.0173(9) Uani 1 1 d . . . . .
C23 C 0.8613(4) 0.9893(3) 0.2333(3) 0.0230(10) Uani 1 1 d . . . . .
H23 H 0.880177 1.043815 0.221087 0.028 Uiso 1 1 calc R U . . .
C22 C 0.8142(4) 0.9638(3) 0.1772(3) 0.0183(9) Uani 1 1 d . . . . .
C59 C 0.8033(4) 0.8231(3) -0.1493(2) 0.0173(9) Uani 1 1 d . . . . .
C29 C 0.8170(4) 0.6390(3) 0.4883(2) 0.0173(9) Uani 1 1 d . . . . .
C57 C 0.8275(4) 0.1094(3) 0.4798(3) 0.0253(10) Uani 1 1 d . . . . .
C5 C 0.8437(4) 0.4958(3) 0.1545(2) 0.0164(9) Uani 1 1 d . . . . .
C64 C 0.8990(4) 0.8503(3) -0.1932(3) 0.0214(9) Uani 1 1 d . . . . .
C48 C 0.8880(4) 0.4501(3) 0.6554(3) 0.0227(10) Uani 1 1 d . . . . .
C36 C 0.5935(4) 0.4740(3) 0.6119(3) 0.0202(9) Uani 1 1 d . . . . .
H36 H 0.604934 0.517944 0.631312 0.024 Uiso 1 1 calc R U . . .
C39 C 0.5052(4) 0.3301(3) 0.5762(3) 0.0245(10) Uani 1 1 d . . . . .
H39 H 0.467275 0.288134 0.576304 0.029 Uiso 1 1 calc R U . . .
C54 C 0.7009(4) 0.2361(3) 0.3575(2) 0.0225(10) Uani 1 1 d . . . . .
C17 C 0.4686(4) 1.1526(3) -0.1287(3) 0.0261(10) Uani 1 1 d . . . . .
H17 H 0.410769 1.199436 -0.158806 0.031 Uiso 1 1 calc R U . . .
C41 C 0.7876(4) 1.1114(3) 0.0782(3) 0.0245(10) Uani 1 1 d . . . . .
C38 C 0.4693(4) 0.3690(3) 0.6390(3) 0.0239(10) Uani 1 1 d . . . . .
H38 H 0.413249 0.348433 0.676084 0.029 Uiso 1 1 calc R U . . .
C46 C 0.7183(5) 1.1756(3) 0.1191(3) 0.0263(11) Uani 1 1 d . . . . .
C15 C 0.5887(4) 1.1200(3) -0.0155(3) 0.0217(9) Uani 1 1 d . . . . .
H15 H 0.595009 1.146283 0.022934 0.026 Uiso 1 1 calc R U . . .
C50 C 0.8645(5) 0.4851(4) 0.7786(2) 0.0261(11) Uani 1 1 d . . . . .
C43 C 0.8507(5) 1.2357(4) -0.0151(3) 0.0300(11) Uani 1 1 d . . . . .
C49 C 0.9162(4) 0.4259(4) 0.7328(3) 0.0268(11) Uani 1 1 d . . . . .
C55 C 0.6927(5) 0.1479(4) 0.3818(3) 0.0262(11) Uani 1 1 d . . . . .
C42 C 0.8537(4) 1.1451(3) 0.0111(3) 0.0255(10) Uani 1 1 d . . . . .
C37 C 0.5070(4) 0.4356(4) 0.6535(3) 0.0262(10) Uani 1 1 d . . . . .
H37 H 0.468598 0.456947 0.697067 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5029(4) 1.1742(3) -0.0685(3) 0.0241(10) Uani 1 1 d . . . . .
H16 H 0.463429 1.232818 -0.062597 0.029 Uiso 1 1 calc R U . . .
C60 C 0.7271(4) 0.8120(3) -0.1928(3) 0.0232(10) Uani 1 1 d . . . . .
C63 C 0.9175(5) 0.8668(4) -0.2747(3) 0.0322(12) Uani 1 1 d . . . . .
C62 C 0.8383(5) 0.8539(3) -0.3146(3) 0.0323(13) Uani 1 1 d . . . . .
C18 C 0.5077(4) 1.0719(4) -0.1504(3) 0.0273(11) Uani 1 1 d . . . . .
H18 H 0.471086 1.071172 -0.192209 0.033 Uiso 1 1 calc R U . . .
C19 C 0.5941(4) 0.9912(3) -0.1188(3) 0.0236(10) Uani 1 1 d . . . . .
H19 H 0.604034 0.943035 -0.140471 0.028 Uiso 1 1 calc R U . . .
C56 C 0.7576(5) 0.0837(3) 0.4424(3) 0.0305(12) Uani 1 1 d . . . . .
C44 C 0.7806(5) 1.2964(3) 0.0254(3) 0.0326(13) Uani 1 1 d . . . . .
C52 C 0.7579(5) 0.5915(3) 0.6696(3) 0.0292(11) Uani 1 1 d . . . . .
C45 C 0.7144(5) 1.2667(3) 0.0929(3) 0.0313(12) Uani 1 1 d . . . . .
C61 C 0.7422(6) 0.8286(4) -0.2742(3) 0.0355(13) Uani 1 1 d . . . . .
C51 C 0.7846(5) 0.5675(4) 0.7472(3) 0.0339(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
S2 C6 1.754(4) . ?
S2 C9 1.769(4) . ?
S3 C25 1.747(4) . ?
S3 C22 1.761(4) . ?
S1 C5 1.755(4) . ?
S1 C2 1.762(4) . ?
S4 C26 1.750(4) . ?
S4 C29 1.766(4) . ?
F5 C58 1.337(5) . ?
F1 C54 1.326(5) . ?
F16 C64 1.348(5) . ?
F11 C46 1.338(6) . ?
F6 C48 1.330(5) . ?
F15 C42 1.343(6) . ?
F21 C60 1.358(6) . ?
F8 C50 1.334(5) . ?
F4 C57 1.342(5) . ?
F3 C56 1.345(5) . ?
F2 C55 1.340(5) . ?
F10 C52 1.334(6) . ?
F17 C63 1.330(6) . ?
F14 C43 1.349(6) . ?
F7 C49 1.334(6) . ?
F13 C44 1.337(6) . ?
F12 C45 1.330(6) . ?
F18 C62 1.336(5) . ?
F9 C51 1.344(6) . ?
F19 C61 1.344(6) . ?
C20 C19 1.386(6) . ?
C20 C11 1.426(6) . ?
C20 C14 1.475(6) . ?
C13 C12 1.401(6) . ?
C13 C14 1.416(6) . ?
C13 C21 1.445(6) . ?
C3 C4 1.353(6) . ?
C3 C2 1.432(6) . ?
C3 H3 0.9300 . ?
C30 C29 1.371(6) . ?
C30 C31 1.441(6) . ?
C30 C47 1.493(6) . ?
C14 C15 1.384(6) . ?
C4 C5 1.423(6) . ?
C4 H4 0.9300 . ?
C32 C31 1.396(6) . ?
C32 C33 1.402(6) . ?
C32 H32 0.9300 . ?
C7 C65 1.350(6) . ?
C7 C6 1.425(6) . ?
C7 H7 0.9300 . ?
C10 C9 1.370(6) . ?
C10 C11 1.453(6) . ?
C10 C59 1.488(6) . ?
C9 C65 1.421(6) . ?
C53 C58 1.383(6) . ?
C53 C54 1.387(6) . ?
C53 C1 1.498(6) . ?
C11 C12 1.397(6) . ?
C35 C36 1.395(6) . ?
C35 C31 1.430(6) . ?
C35 C34 1.476(6) . ?
C24 C23 1.339(6) . ?
C24 C25 1.431(6) . ?
C24 H24 0.9300 . ?
C58 C57 1.354(6) . ?
C2 C1 1.365(6) . ?
C47 C48 1.380(6) . ?
C47 C52 1.388(7) . ?
C34 C40 1.383(6) . ?
C34 C33 1.434(6) . ?
C26 C25 1.361(6) . ?
C26 C27 1.435(6) . ?
C33 C1 1.449(6) . ?
C6 C5 1.368(6) . ?
C28 C27 1.354(6) . ?
C28 C29 1.425(6) . ?
C28 H28 0.9300 . ?
C65 H65 0.9300 . ?
C12 H12 0.9300 . ?
C21 C22 1.367(6) . ?
C21 C41 1.484(6) . ?
C40 C39 1.378(6) . ?
C40 H40 0.9300 . ?
C27 H27 0.9300 . ?
C23 C22 1.441(6) . ?
C23 H23 0.9300 . ?
C59 C60 1.378(6) . ?
C59 C64 1.396(6) . ?
C57 C56 1.381(7) . ?
C64 C63 1.381(6) . ?
C48 C49 1.376(6) . ?
C36 C37 1.378(6) . ?
C36 H36 0.9300 . ?
C39 C38 1.380(7) . ?
C39 H39 0.9300 . ?
C54 C55 1.380(7) . ?
C17 C18 1.374(7) . ?
C17 C16 1.379(7) . ?
C17 H17 0.9300 . ?
C41 C42 1.384(7) . ?
C41 C46 1.402(7) . ?
C38 C37 1.394(7) . ?
C38 H38 0.9300 . ?
C46 C45 1.379(7) . ?
C15 C16 1.390(6) . ?
C15 H15 0.9300 . ?
C50 C51 1.365(7) . ?
C50 C49 1.363(7) . ?
C43 C44 1.361(8) . ?
C43 C42 1.375(7) . ?
C55 C56 1.377(7) . ?
C37 H37 0.9300 . ?
C16 H16 0.9300 . ?
C60 C61 1.379(7) . ?
C63 C62 1.380(8) . ?
C62 C61 1.369(8) . ?
C18 C19 1.386(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C44 C45 1.371(8) . ?
C52 C51 1.375(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
C6 S2 C9 91.8(2) . . ?
C25 S3 C22 92.4(2) . . ?
C5 S1 C2 92.5(2) . . ?
C26 S4 C29 92.6(2) . . ?
C19 C20 C11 125.7(4) . . ?
C19 C20 C14 127.1(4) . . ?
C11 C20 C14 107.0(3) . . ?
C12 C13 C14 107.9(4) . . ?
C12 C13 C21 125.6(4) . . ?
C14 C13 C21 126.4(4) . . ?
C4 C3 C2 114.9(4) . . ?
C4 C3 H3 122.5 . . ?
C2 C3 H3 122.5 . . ?
C29 C30 C31 124.9(4) . . ?
C29 C30 C47 116.5(4) . . ?
C31 C30 C47 118.5(4) . . ?
C15 C14 C13 126.3(4) . . ?
C15 C14 C20 126.5(4) . . ?
C13 C14 C20 106.9(4) . . ?
C3 C4 C5 114.2(4) . . ?
C3 C4 H4 122.9 . . ?
C5 C4 H4 122.9 . . ?
C31 C32 C33 111.4(4) . . ?
C31 C32 H32 124.3 . . ?
C33 C32 H32 124.3 . . ?
C65 C7 C6 114.3(4) . . ?
C65 C7 H7 122.9 . . ?
C6 C7 H7 122.9 . . ?
C9 C10 C11 126.1(4) . . ?
C9 C10 C59 115.5(4) . . ?
C11 C10 C59 118.3(4) . . ?
C10 C9 C65 126.7(4) . . ?
C10 C9 S2 124.0(3) . . ?
C65 C9 S2 109.2(3) . . ?
C58 C53 C54 116.5(4) . . ?
C58 C53 C1 121.3(4) . . ?
C54 C53 C1 122.1(4) . . ?
C12 C11 C20 107.4(4) . . ?
C12 C11 C10 126.5(4) . . ?
C20 C11 C10 126.0(4) . . ?
C36 C35 C31 125.4(4) . . ?
C36 C35 C34 127.6(4) . . ?
C31 C35 C34 106.8(4) . . ?
C23 C24 C25 114.6(4) . . ?
C23 C24 H24 122.7 . . ?
C25 C24 H24 122.7 . . ?
F5 C58 C57 117.5(4) . . ?
F5 C58 C53 119.6(4) . . ?
C57 C58 C53 122.9(4) . . ?
C1 C2 C3 126.9(4) . . ?
C1 C2 S1 124.4(3) . . ?
C3 C2 S1 108.6(3) . . ?
C48 C47 C52 115.9(4) . . ?
C48 C47 C30 121.1(4) . . ?
C52 C47 C30 123.0(4) . . ?
C40 C34 C33 126.7(4) . . ?
C40 C34 C35 126.0(4) . . ?
C33 C34 C35 107.1(4) . . ?
C25 C26 C27 125.9(4) . . ?
C25 C26 S4 124.6(3) . . ?
C27 C26 S4 109.5(3) . . ?
C32 C33 C34 107.1(4) . . ?
C32 C33 C1 125.8(4) . . ?
C34 C33 C1 127.1(4) . . ?
C5 C6 C7 126.5(4) . . ?
C5 C6 S2 123.6(3) . . ?
C7 C6 S2 109.8(3) . . ?
C26 C25 C24 126.3(4) . . ?
C26 C25 S3 124.1(3) . . ?
C24 C25 S3 109.6(3) . . ?
C27 C28 C29 115.1(4) . . ?
C27 C28 H28 122.5 . . ?
C29 C28 H28 122.5 . . ?
C7 C65 C9 114.8(4) . . ?
C7 C65 H65 122.6 . . ?
C9 C65 H65 122.6 . . ?
C11 C12 C13 110.8(4) . . ?
C11 C12 H12 124.6 . . ?
C13 C12 H12 124.6 . . ?
C2 C1 C33 125.2(4) . . ?
C2 C1 C53 117.2(4) . . ?
C33 C1 C53 117.6(4) . . ?
C22 C21 C13 124.5(4) . . ?
C22 C21 C41 117.4(4) . . ?
C13 C21 C41 118.1(4) . . ?
C39 C40 C34 129.3(4) . . ?
C39 C40 H40 115.4 . . ?
C34 C40 H40 115.4 . . ?
C28 C27 C26 114.0(4) . . ?
C28 C27 H27 123.0 . . ?
C26 C27 H27 123.0 . . ?
C32 C31 C35 107.6(4) . . ?
C32 C31 C30 127.1(4) . . ?
C35 C31 C30 125.1(4) . . ?
C24 C23 C22 114.5(4) . . ?
C24 C23 H23 122.7 . . ?
C22 C23 H23 122.7 . . ?
C21 C22 C23 127.1(4) . . ?
C21 C22 S3 124.0(3) . . ?
C23 C22 S3 108.8(3) . . ?
C60 C59 C64 115.3(4) . . ?
C60 C59 C10 124.2(4) . . ?
C64 C59 C10 120.4(4) . . ?
C30 C29 C28 127.7(4) . . ?
C30 C29 S4 123.4(3) . . ?
C28 C29 S4 108.8(3) . . ?
F4 C57 C58 121.3(4) . . ?
F4 C57 C56 118.9(4) . . ?
C58 C57 C56 119.8(4) . . ?
C6 C5 C4 126.1(4) . . ?
C6 C5 S1 124.3(4) . . ?
C4 C5 S1 109.6(3) . . ?
F16 C64 C63 117.1(4) . . ?
F16 C64 C59 119.3(4) . . ?
C63 C64 C59 123.6(4) . . ?
F6 C48 C49 118.7(4) . . ?
F6 C48 C47 118.6(4) . . ?
C49 C48 C47 122.6(4) . . ?
C37 C36 C35 129.5(4) . . ?
C37 C36 H36 115.2 . . ?
C35 C36 H36 115.2 . . ?
C40 C39 C38 130.7(5) . . ?
C40 C39 H39 114.7 . . ?
C38 C39 H39 114.7 . . ?
F1 C54 C55 117.8(4) . . ?
F1 C54 C53 120.5(4) . . ?
C55 C54 C53 121.6(4) . . ?
C18 C17 C16 129.2(4) . . ?
C18 C17 H17 115.4 . . ?
C16 C17 H17 115.4 . . ?
C42 C41 C46 115.6(4) . . ?
C42 C41 C21 122.3(4) . . ?
C46 C41 C21 122.0(4) . . ?
C39 C38 C37 127.9(4) . . ?
C39 C38 H38 116.1 . . ?
C37 C38 H38 116.1 . . ?
F11 C46 C45 118.6(4) . . ?
F11 C46 C41 119.3(4) . . ?
C45 C46 C41 121.9(5) . . ?
C14 C15 C16 129.8(5) . . ?
C14 C15 H15 115.1 . . ?
C16 C15 H15 115.1 . . ?
F8 C50 C51 120.3(5) . . ?
F8 C50 C49 120.3(5) . . ?
C51 C50 C49 119.4(4) . . ?
F14 C43 C44 119.9(5) . . ?
F14 C43 C42 120.2(5) . . ?
C44 C43 C42 119.9(5) . . ?
F7 C49 C50 120.0(4) . . ?
F7 C49 C48 120.3(5) . . ?
C50 C49 C48 119.8(4) . . ?
F2 C55 C56 119.6(4) . . ?
F2 C55 C54 120.6(5) . . ?
C56 C55 C54 119.9(4) . . ?
F15 C42 C43 117.3(4) . . ?
F15 C42 C41 119.9(4) . . ?
C43 C42 C41 122.8(5) . . ?
C36 C37 C38 128.7(4) . . ?
C36 C37 H37 115.7 . . ?
C38 C37 H37 115.7 . . ?
C17 C16 C15 128.6(5) . . ?
C17 C16 H16 115.7 . . ?
C15 C16 H16 115.7 . . ?
F21 C60 C61 118.6(4) . . ?
F21 C60 C59 118.6(4) . . ?
C61 C60 C59 122.7(5) . . ?
F17 C63 C62 121.3(4) . . ?
F17 C63 C64 120.5(5) . . ?
C62 C63 C64 118.1(5) . . ?
F18 C62 C61 121.2(5) . . ?
F18 C62 C63 118.5(5) . . ?
C61 C62 C63 120.3(4) . . ?
C17 C18 C19 129.2(4) . . ?
C17 C18 H18 115.4 . . ?
C19 C18 H18 115.4 . . ?
C20 C19 C18 129.2(5) . . ?
C20 C19 H19 115.4 . . ?
C18 C19 H19 115.4 . . ?
F3 C56 C57 121.4(5) . . ?
F3 C56 C55 119.3(5) . . ?
C57 C56 C55 119.3(4) . . ?
F13 C44 C43 121.1(5) . . ?
F13 C44 C45 119.0(5) . . ?
C43 C44 C45 120.0(5) . . ?
F10 C52 C51 118.4(5) . . ?
F10 C52 C47 119.8(4) . . ?
C51 C52 C47 121.7(5) . . ?
F12 C45 C44 120.8(5) . . ?
F12 C45 C46 119.4(5) . . ?
C44 C45 C46 119.9(5) . . ?
F19 C61 C62 120.4(5) . . ?
F19 C61 C60 119.7(5) . . ?
C62 C61 C60 119.9(5) . . ?
F9 C51 C50 119.2(4) . . ?
F9 C51 C52 120.3(5) . . ?
C50 C51 C52 120.5(5) . . ?

_refine_diff_density_max         1.023
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.106



