# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_ic21376
_audit_block_doi                 10.5517/ccdc.csd.cc2bvvxz
_database_code_depnum_ccdc_archive 'CCDC 2170772'
loop_
_audit_author_name
_audit_author_address
'Hsiu-Hui Chen'
;National Taipei University of Technology
Taiwan
;
_audit_update_record             
;
2024-04-08 deposited with the CCDC.	2025-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H54 F6 O2 S2'
_chemical_formula_weight         877.06

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   40.0778(9)
_cell_length_b                   9.4701(2)
_cell_length_c                   11.7866(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.7220(10)
_cell_angle_gamma                90
_cell_volume                     4464.06(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    13858
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      29.43

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.617
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.284
_exptl_absorpt_coefficient_mu    0.184
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8733
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   
; 
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70244
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.037
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6522
_reflns_number_gt                4448
_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 Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0531P)²+2.1005P] 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         6522
_refine_ls_number_parameters     312
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.034
_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
S1 S 0.42722(2) 0.95623(4) 1.22628(3) 0.04815(13) Uani 1 1 d . . . . .
O1 O 0.25816(2) 1.13971(10) 0.75498(8) 0.0385(2) Uani 1 1 d . . . . .
F1 F 0.44940(8) 0.4268(3) 1.2846(4) 0.0985(12) Uani 0.5 1 d . . P A 1
F2 F 0.46012(11) 0.4328(6) 1.1084(4) 0.0827(15) Uani 0.5 1 d . U P A 1
F3 F 0.49778(8) 0.2524(2) 1.2963(2) 0.0844(11) Uani 0.5 1 d . . P A 1
F4 F 0.51686(6) 0.3278(3) 1.1410(2) 0.0811(8) Uani 0.5 1 d . . P A 1
F5 F 0.52831(10) 0.4465(6) 1.4188(4) 0.0533(8) Uani 0.5 1 d . . P A 1
F6 F 0.56045(6) 0.4429(3) 1.2768(2) 0.0565(7) Uani 0.5 1 d . . P A 1
C1 C 0.48399(3) 0.61275(15) 1.22821(12) 0.0369(3) Uani 1 1 d . . . . .
C2 C 0.47289(16) 0.4536(14) 1.2110(10) 0.0459(7) Uani 0.5 1 d . . P A 1
C3 C 0.5047(3) 0.3690(3) 1.2385(15) 0.049(2) Uani 0.5 1 d . . P A 1
C4 C 0.52832(17) 0.4749(15) 1.3018(10) 0.0459(7) Uani 0.5 1 d . . P A 1
C5 C 0.45763(3) 0.84217(17) 1.27892(13) 0.0427(3) Uani 1 1 d . . . . .
C6 C 0.46111(3) 0.73159(15) 1.20582(12) 0.0360(3) Uani 1 1 d . . . . .
C7 C 0.43836(3) 0.74025(15) 1.10721(11) 0.0344(3) Uani 1 1 d . . . . .
H7 H 0.437363 0.671340 1.048512 0.041 Uiso 1 1 calc R U . . .
C8 C 0.41831(3) 0.85626(15) 1.10533(11) 0.0348(3) Uani 1 1 d . . . . .
C9 C 0.39046(3) 0.89495(14) 1.02393(11) 0.0319(3) Uani 1 1 d . . . . .
C10 C 0.36837(3) 1.00074(14) 1.04722(11) 0.0346(3) Uani 1 1 d . . . . .
H10 H 0.371946 1.052647 1.115900 0.042 Uiso 1 1 calc R U . . .
C11 C 0.34063(3) 1.03463(13) 0.97259(11) 0.0316(3) Uani 1 1 d . . . . .
C12 C 0.31787(3) 1.14417(14) 0.99593(11) 0.0360(3) Uani 1 1 d . . . . .
H12 H 0.321437 1.198000 1.063644 0.043 Uiso 1 1 calc R U . . .
C13 C 0.29106(3) 1.17336(14) 0.92301(12) 0.0358(3) Uani 1 1 d . . . . .
H13 H 0.275973 1.246256 0.940752 0.043 Uiso 1 1 calc R U . . .
C14 C 0.28551(3) 1.09600(14) 0.82111(11) 0.0323(3) Uani 1 1 d . . . . .
C15 C 0.30670(3) 0.98885(14) 0.79551(11) 0.0320(3) Uani 1 1 d . . . . .
H15 H 0.302596 0.936187 0.727432 0.038 Uiso 1 1 calc R U . . .
C16 C 0.33478(3) 0.95637(13) 0.87059(11) 0.0299(3) Uani 1 1 d . . . . .
C17 C 0.35777(3) 0.84801(14) 0.84774(11) 0.0333(3) Uani 1 1 d . . . . .
H17 H 0.354288 0.793902 0.780141 0.040 Uiso 1 1 calc R U . . .
C18 C 0.38489(3) 0.81942(14) 0.92079(11) 0.0337(3) Uani 1 1 d . . . . .
H18 H 0.400199 0.747840 0.901990 0.040 Uiso 1 1 calc R U . . .
C19 C 0.25105(3) 1.06872(15) 0.64880(12) 0.0359(3) Uani 1 1 d . . . . .
H19A H 0.246011 0.967946 0.662061 0.043 Uiso 1 1 calc R U . . .
H19B H 0.270571 1.074342 0.601656 0.043 Uiso 1 1 calc R U . . .
C20 C 0.22117(3) 1.14084(15) 0.58912(11) 0.0354(3) Uani 1 1 d . . . . .
H20A H 0.226363 1.242083 0.578933 0.042 Uiso 1 1 calc R U . . .
H20B H 0.201930 1.134455 0.637459 0.042 Uiso 1 1 calc R U . . .
C21 C 0.21153(3) 1.07580(15) 0.47386(12) 0.0368(3) Uani 1 1 d . . . . .
H21A H 0.206550 0.974405 0.484263 0.044 Uiso 1 1 calc R U . . .
H21B H 0.230805 1.082544 0.425683 0.044 Uiso 1 1 calc R U . . .
C22 C 0.18137(3) 1.14637(15) 0.41251(11) 0.0352(3) Uani 1 1 d . . . . .
H22A H 0.162159 1.140794 0.461057 0.042 Uiso 1 1 calc R U . . .
H22B H 0.186453 1.247473 0.401020 0.042 Uiso 1 1 calc R U . . .
C23 C 0.17161(4) 1.07970(16) 0.29842(12) 0.0398(3) Uani 1 1 d . . . . .
H23A H 0.167324 0.977970 0.310217 0.048 Uiso 1 1 calc R U . . .
H23B H 0.190760 1.087429 0.249783 0.048 Uiso 1 1 calc R U . . .
C24 C 0.14110(3) 1.14408(16) 0.23556(12) 0.0386(3) Uani 1 1 d . . . . .
H24A H 0.121613 1.133116 0.282280 0.046 Uiso 1 1 calc R U . . .
H24B H 0.144957 1.246407 0.225244 0.046 Uiso 1 1 calc R U . . .
C25 C 0.13312(4) 1.07693(18) 0.12033(14) 0.0491(4) Uani 1 1 d . . . . .
H25A H 0.152754 1.087846 0.074253 0.059 Uiso 1 1 calc R U . . .
H25B H 0.129507 0.974539 0.131237 0.059 Uiso 1 1 calc R U . . .
C26 C 0.10292(4) 1.1373(2) 0.05464(16) 0.0633(5) Uani 1 1 d . . . . .
H26A H 0.082789 1.115288 0.094188 0.095 Uiso 1 1 calc R U . . .
H26B H 0.100981 1.096000 -0.021731 0.095 Uiso 1 1 calc R U . . .
H26C H 0.105332 1.240002 0.048731 0.095 Uiso 1 1 calc R U . . .
C27 C 0.47468(4) 0.8710(2) 1.39404(14) 0.0576(5) Uani 1 1 d . . . . .
H27A H 0.481385 0.781503 1.430445 0.086 Uiso 1 1 calc R U . . .
H27B H 0.459240 0.920888 1.441273 0.086 Uiso 1 1 calc R U . . .
H27C H 0.494524 0.929547 1.385402 0.086 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 C5 1.7142(15) . ?
S1 C8 1.7291(14) . ?
O1 C14 1.3674(15) . ?
O1 C19 1.4328(16) . ?
F1 F6 0.816(4) 2_657 ?
F1 C2 1.344(8) . ?
F1 C4 1.469(8) 2_657 ?
F2 F5 0.594(6) 2_657 ?
F2 C4 1.196(16) 2_657 ?
F2 C2 1.297(13) . ?
F2 F6 1.633(6) 2_657 ?
F3 F3 1.118(6) 2_657 ?
F3 C3 1.180(8) 2_657 ?
F3 F4 1.207(4) 2_657 ?
F3 C3 1.336(9) . ?
F4 C3 1.336(15) . ?
F4 C3 1.754(13) 2_657 ?
F5 C4 1.404(15) . ?
F5 C2 1.529(12) 2_657 ?
F6 C2 1.357(7) 2_657 ?
F6 C4 1.373(8) . ?
C1 C1 1.351(2) 2_657 ?
C1 C4 1.432(17) 2_657 ?
C1 C6 1.4646(19) . ?
C1 C2 1.581(14) . ?
C2 C4 0.255(12) 2_657 ?
C2 C3 1.317(15) 2_657 ?
C2 C3 1.522(12) . ?
C3 C3 0.478(19) 2_657 ?
C3 C4 1.539(14) . ?
C3 C4 1.703(13) 2_657 ?
C5 C6 1.369(2) . ?
C5 C27 1.5042(19) . ?
C6 C7 1.4324(17) . ?
C7 C8 1.3606(19) . ?
C8 C9 1.4700(17) . ?
C9 C10 1.3764(19) . ?
C9 C18 1.4156(18) . ?
C10 C11 1.4092(17) . ?
C11 C16 1.4188(18) . ?
C11 C12 1.4200(19) . ?
C12 C13 1.3600(18) . ?
C13 C14 1.4122(19) . ?
C14 C15 1.3692(19) . ?
C15 C16 1.4196(17) . ?
C16 C17 1.4167(18) . ?
C17 C18 1.3692(17) . ?
C19 C20 1.5119(17) . ?
C20 C21 1.5186(19) . ?
C21 C22 1.5223(18) . ?
C22 C23 1.5139(19) . ?
C23 C24 1.5159(18) . ?
C24 C25 1.515(2) . ?
C25 C26 1.507(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 S1 C8 93.29(7) . . ?
C14 O1 C19 117.55(10) . . ?
F6 F1 C2 73.3(6) 2_657 . ?
F6 F1 C4 67.0(5) 2_657 2_657 ?
C2 F1 C4 9.1(6) . 2_657 ?
F5 F2 C4 97.6(10) 2_657 2_657 ?
F5 F2 C2 101.2(9) 2_657 . ?
C4 F2 C2 10.8(10) 2_657 . ?
F5 F2 F6 152.5(10) 2_657 2_657 ?
C4 F2 F6 55.5(4) 2_657 2_657 ?
C2 F2 F6 53.7(4) . 2_657 ?
F3 F3 C3 71.1(7) 2_657 2_657 ?
F3 F3 F4 135.5(3) 2_657 2_657 ?
C3 F3 F4 68.0(7) 2_657 2_657 ?
F3 F3 C3 56.6(7) 2_657 . ?
C3 F3 C3 20.7(8) 2_657 . ?
F4 F3 C3 87.1(5) 2_657 . ?
F3 F4 C3 55.0(3) 2_657 . ?
F3 F4 C3 49.55(19) 2_657 2_657 ?
C3 F4 C3 8.7(9) . 2_657 ?
F2 F5 C4 57.5(9) 2_657 . ?
F2 F5 C2 56.3(8) 2_657 2_657 ?
C4 F5 C2 8.7(9) . 2_657 ?
F1 F6 C2 71.6(5) 2_657 2_657 ?
F1 F6 C4 79.9(5) 2_657 . ?
C2 F6 C4 10.7(5) 2_657 . ?
F1 F6 F2 118.8(5) 2_657 2_657 ?
C2 F6 F2 50.4(6) 2_657 2_657 ?
C4 F6 F2 45.9(7) . 2_657 ?
C1 C1 C4 113.4(2) 2_657 2_657 ?
C1 C1 C6 129.53(7) 2_657 . ?
C4 C1 C6 117.0(2) 2_657 . ?
C1 C1 C2 107.5(2) 2_657 . ?
C4 C1 C2 7.9(6) 2_657 . ?
C6 C1 C2 122.8(2) . . ?
C4 C2 F2 61(7) 2_657 . ?
C4 C2 C3 148(3) 2_657 2_657 ?
F2 C2 C3 123.1(13) . 2_657 ?
C4 C2 F1 115(4) 2_657 . ?
F2 C2 F1 108.8(7) . . ?
C3 C2 F1 94.6(6) 2_657 . ?
C4 C2 F6 88(3) 2_657 2_657 ?
F2 C2 F6 75.9(5) . 2_657 ?
C3 C2 F6 123.7(7) 2_657 2_657 ?
F1 C2 F6 35.2(2) . 2_657 ?
C4 C2 C3 132(3) 2_657 . ?
F2 C2 C3 113.1(12) . . ?
C3 C2 C3 17.5(10) 2_657 . ?
F1 C2 C3 112.0(6) . . ?
F6 C2 C3 139.0(7) 2_657 . ?
C4 C2 F5 57(7) 2_657 2_657 ?
F2 C2 F5 22.4(3) . 2_657 ?
C3 C2 F5 113.7(11) 2_657 2_657 ?
F1 C2 F5 131.2(8) . 2_657 ?
F6 C2 F5 97.8(6) 2_657 2_657 ?
C3 C2 F5 99.3(10) . 2_657 ?
C4 C2 C1 50(7) 2_657 . ?
F2 C2 C1 110.8(5) . . ?
C3 C2 C1 110.1(8) 2_657 . ?
F1 C2 C1 107.5(10) . . ?
F6 C2 C1 109.1(8) 2_657 . ?
C3 C2 C1 104.4(7) . . ?
F5 C2 C1 99.2(4) 2_657 . ?
C3 C3 F3 98.4(14) 2_657 2_657 ?
C3 C3 C2 106(4) 2_657 2_657 ?
F3 C3 C2 139.9(10) 2_657 2_657 ?
C3 C3 F4 146(4) 2_657 . ?
F3 C3 F4 56.9(6) 2_657 . ?
C2 C3 F4 106.9(7) 2_657 . ?
C3 C3 F3 60.9(15) 2_657 . ?
F3 C3 F3 52.3(3) 2_657 . ?
C2 C3 F3 115.4(15) 2_657 . ?
F4 C3 F3 107.2(5) . . ?
C3 C3 C2 56(3) 2_657 . ?
F3 C3 C2 111.6(12) 2_657 . ?
C2 C3 C2 108.3(11) 2_657 . ?
F4 C3 C2 108.6(13) . . ?
F3 C3 C2 110.2(7) . . ?
C3 C3 C4 102(4) 2_657 . ?
F3 C3 C4 144.4(11) 2_657 . ?
C2 C3 C4 5.1(6) 2_657 . ?
F4 C3 C4 111.1(6) . . ?
F3 C3 C4 115.6(14) . . ?
C2 C3 C4 104.0(4) . . ?
C3 C3 C4 62(3) 2_657 2_657 ?
F3 C3 C4 114.1(12) 2_657 2_657 ?
C2 C3 C4 105.3(3) 2_657 2_657 ?
F4 C3 C4 104.6(11) . 2_657 ?
F3 C3 C4 116.5(7) . 2_657 ?
C2 C3 C4 6.4(5) . 2_657 ?
C4 C3 C4 101.2(11) . 2_657 ?
C3 C3 F4 25(3) 2_657 2_657 ?
F3 C3 F4 92.2(5) 2_657 2_657 ?
C2 C3 F4 97.3(11) 2_657 2_657 ?
F4 C3 F4 149.1(4) . 2_657 ?
F3 C3 F4 43.4(4) . 2_657 ?
C2 C3 F4 80.8(5) . 2_657 ?
C4 C3 F4 94.1(10) . 2_657 ?
C4 C3 F4 86.7(5) 2_657 2_657 ?
C2 C4 F2 108(8) 2_657 2_657 ?
C2 C4 F6 81(3) 2_657 . ?
F2 C4 F6 78.6(7) 2_657 . ?
C2 C4 F5 115(8) 2_657 . ?
F2 C4 F5 24.8(4) 2_657 . ?
F6 C4 F5 103.2(9) . . ?
C2 C4 C1 122(7) 2_657 2_657 ?
F2 C4 C1 129.1(6) 2_657 2_657 ?
F6 C4 C1 117.4(10) . 2_657 ?
F5 C4 C1 113.3(5) . 2_657 ?
C2 C4 F1 56(3) 2_657 2_657 ?
F2 C4 F1 107.0(9) 2_657 2_657 ?
F6 C4 F1 33.1(2) . 2_657 ?
F5 C4 F1 131.3(11) . 2_657 ?
C1 C4 F1 109.1(10) 2_657 2_657 ?
C2 C4 C3 27(3) 2_657 . ?
F2 C4 C3 113.8(13) 2_657 . ?
F6 C4 C3 108.0(6) . . ?
F5 C4 C3 108.2(10) . . ?
C1 C4 C3 106.4(8) 2_657 . ?
F1 C4 C3 81.0(5) 2_657 . ?
C2 C4 C3 42(3) 2_657 2_657 ?
F2 C4 C3 107.4(11) 2_657 2_657 ?
F6 C4 C3 122.2(6) . 2_657 ?
F5 C4 C3 96.4(9) . 2_657 ?
C1 C4 C3 102.6(7) 2_657 2_657 ?
F1 C4 C3 96.9(5) 2_657 2_657 ?
C3 C4 C3 15.9(8) . 2_657 ?
C6 C5 C27 130.38(14) . . ?
C6 C5 S1 110.70(10) . . ?
C27 C5 S1 118.86(12) . . ?
C5 C6 C7 112.41(12) . . ?
C5 C6 C1 124.24(12) . . ?
C7 C6 C1 123.25(12) . . ?
C8 C7 C6 113.81(12) . . ?
C7 C8 C9 129.38(13) . . ?
C7 C8 S1 109.79(10) . . ?
C9 C8 S1 120.60(10) . . ?
C10 C9 C18 118.12(11) . . ?
C10 C9 C8 121.47(12) . . ?
C18 C9 C8 120.35(12) . . ?
C9 C10 C11 122.21(13) . . ?
C10 C11 C16 119.36(12) . . ?
C10 C11 C12 122.42(12) . . ?
C16 C11 C12 118.22(11) . . ?
C13 C12 C11 121.14(13) . . ?
C12 C13 C14 120.43(13) . . ?
O1 C14 C15 125.76(12) . . ?
O1 C14 C13 113.83(12) . . ?
C15 C14 C13 120.41(12) . . ?
C14 C15 C16 120.07(12) . . ?
C17 C16 C11 117.75(11) . . ?
C17 C16 C15 122.52(12) . . ?
C11 C16 C15 119.73(12) . . ?
C18 C17 C16 121.56(12) . . ?
C17 C18 C9 120.97(12) . . ?
O1 C19 C20 107.52(11) . . ?
C19 C20 C21 112.38(11) . . ?
C20 C21 C22 113.26(11) . . ?
C23 C22 C21 112.97(12) . . ?
C22 C23 C24 114.84(12) . . ?
C25 C24 C23 112.70(12) . . ?
C26 C25 C24 114.65(15) . . ?

_refine_diff_density_max         0.229
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_ic21687
_audit_block_doi                 10.5517/ccdc.csd.cc2frzsz
_database_code_depnum_ccdc_archive 'CCDC 2257382'
loop_
_audit_author_name
_audit_author_address
'Hsiu-Hui Chen'
;National Taipei University of Technology
Taiwan
;
_audit_update_record             
;
2024-04-08 deposited with the CCDC.	2025-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H54 F6 O2 S2'
_chemical_formula_weight         853.04

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'
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                   40.915(3)
_cell_length_b                   10.1314(7)
_cell_length_c                   10.4316(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.233(4)
_cell_angle_gamma                90
_cell_volume                     4320.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2594
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.68

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    0.188
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7953
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_process_details   
; 
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_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 D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37668
_diffrn_reflns_av_unetI/netI     0.1303
_diffrn_reflns_av_R_equivalents  0.1408
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.071
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7839
_reflns_number_gt                5110
_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 Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker APEX4'
_computing_publication_material  'Bruker APEX4'
_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)+(0.0099P)²+72.9105P] 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         7839
_refine_ls_number_parameters     531
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.2544
_refine_ls_R_factor_gt           0.2002
_refine_ls_wR_factor_ref         0.3703
_refine_ls_wR_factor_gt          0.3431
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.186
_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
S1 S 0.84645(8) 0.3212(3) 0.4209(3) 0.0370(7) Uani 1 1 d . . . . .
S2 S 0.69772(8) 0.3199(3) 0.4613(3) 0.0395(8) Uani 1 1 d . . . . .
F1 F 0.71561(16) 0.7973(8) 0.4414(7) 0.054(2) Uani 1 1 d . . . . .
F2 F 0.74436(18) 0.7942(7) 0.6186(5) 0.0446(18) Uani 1 1 d . . . . .
F3 F 0.75821(19) 0.9310(8) 0.3341(6) 0.062(2) Uani 1 1 d . . . . .
F4 F 0.7820(2) 0.9520(8) 0.5197(7) 0.061(2) Uani 1 1 d . . . . .
F5 F 0.80577(18) 0.7954(7) 0.2729(7) 0.054(2) Uani 1 1 d . . . . .
F6 F 0.82650(18) 0.7970(7) 0.4644(9) 0.070(3) Uani 1 1 d . . . . .
O1 O 0.9581(3) 0.2990(12) -0.0201(13) 0.032(2) Uani 0.507(10) 1 d D . P A 1
O1' O 0.9505(3) 0.3721(13) -0.0750(12) 0.032(2) Uani 0.493(10) 1 d D . P A 2
O2 O 0.49682(18) 0.3221(8) 1.1300(7) 0.0385(19) Uani 1 1 d . . . . .
C1 C 0.7574(3) 0.6329(11) 0.4601(8) 0.027(2) Uani 1 1 d . U . . .
C2 C 0.7456(3) 0.7731(12) 0.4905(10) 0.035(3) Uani 1 1 d . U . . .
C3 C 0.7705(3) 0.8627(10) 0.4343(10) 0.033(3) Uani 1 1 d . . . . .
C4 C 0.7990(3) 0.7687(11) 0.3973(10) 0.032(3) Uani 1 1 d . . . . .
C5 C 0.7876(2) 0.6338(11) 0.4162(9) 0.027(2) Uani 1 1 d . . . . .
C6 C 0.8163(3) 0.4175(12) 0.4739(9) 0.034(3) Uani 1 1 d . . . . .
C7 C 0.8102(3) 0.5246(10) 0.3944(10) 0.030(2) Uani 1 1 d . U . . .
C8 C 0.8314(2) 0.5248(10) 0.2869(9) 0.026(2) Uani 1 1 d . U . . .
H8 H 0.830674 0.590467 0.221860 0.031 Uiso 1 1 calc R U . . .
C9 C 0.8524(2) 0.4218(9) 0.2884(9) 0.021(2) Uani 1 1 d . U . . .
C10 C 0.7995(3) 0.3838(13) 0.5957(10) 0.043(3) Uani 1 1 d . . . . .
H10A H 0.790427 0.464295 0.632325 0.064 Uiso 1 1 calc R U . . .
H10B H 0.815369 0.344525 0.657315 0.064 Uiso 1 1 calc R U . . .
H10C H 0.781832 0.320771 0.576515 0.064 Uiso 1 1 calc R U . . .
C11 C 0.8776(3) 0.3939(12) 0.1978(10) 0.041(3) Uani 1 1 d . . . . .
C12 C 0.8828(3) 0.4721(11) 0.0950(12) 0.043(3) Uani 1 1 d . . . . .
H12 H 0.868745 0.545664 0.081174 0.052 Uiso 1 1 calc R U . . .
C13 C 0.9075(3) 0.4519(13) 0.0078(12) 0.050(3) Uani 1 1 d . U . . .
H13 H 0.908526 0.506337 -0.066070 0.061 Uiso 1 1 calc R U . . .
C14 C 0.9299(3) 0.3551(15) 0.0284(12) 0.060(4) Uani 1 1 d D U . . .
C15 C 0.9273(3) 0.2745(15) 0.1337(12) 0.055(4) Uani 1 1 d . U . . .
H15 H 0.943111 0.207593 0.151850 0.066 Uiso 1 1 calc R U . . .
C16 C 0.9001(3) 0.2938(14) 0.2163(12) 0.052(3) Uani 1 1 d . U . . .
H16 H 0.897632 0.234934 0.286182 0.062 Uiso 1 1 calc R U . . .
C17 C 0.9723(4) 0.3841(15) -0.1080(17) 0.032(2) Uani 0.507(10) 1 d D . P A 1
H17A H 0.980049 0.465392 -0.063931 0.039 Uiso 0.507(10) 1 calc R U P A 1
H17B H 0.955916 0.409263 -0.176114 0.039 Uiso 0.507(10) 1 calc R U P A 1
C17' C 0.9792(4) 0.3059(18) -0.0438(14) 0.032(2) Uani 0.493(10) 1 d D . P A 2
H17C H 0.974552 0.213128 -0.020943 0.039 Uiso 0.493(10) 1 calc R U P A 2
H17D H 0.990753 0.348623 0.030376 0.039 Uiso 0.493(10) 1 calc DR U P A 2
C18 C 1.0016(3) 0.3112(14) -0.1682(11) 0.056(4) Uani 1 1 d D . . . .
H18A H 0.993937 0.233360 -0.218304 0.067 Uiso 1 1 calc R U . A 1
H18B H 1.017672 0.281749 -0.100726 0.067 Uiso 1 1 calc DR U . A 1
C19 C 1.0170(3) 0.4164(14) -0.2574(15) 0.088(5) Uani 1 1 d D U . . .
H19A H 1.023527 0.494032 -0.204705 0.106 Uiso 1 1 calc R U . . .
H19B H 1.000084 0.445728 -0.321394 0.106 Uiso 1 1 calc R U . . .
C20 C 1.0475(3) 0.3679(13) -0.3302(12) 0.062(4) Uani 1 1 d D U . . .
H20A H 1.065460 0.364972 -0.263808 0.074 Uiso 1 1 calc R U . . .
H20B H 1.042610 0.274725 -0.352093 0.074 Uiso 1 1 calc R U . . .
C21 C 1.0633(3) 0.4236(16) -0.4491(13) 0.080(5) Uani 1 1 d D U . . .
H21A H 1.045960 0.431779 -0.517510 0.096 Uiso 1 1 calc R U . . .
H21B H 1.070910 0.514142 -0.428122 0.096 Uiso 1 1 calc R U . . .
C22 C 1.0918(4) 0.3498(17) -0.5055(14) 0.093(4) Uani 1 1 d D U . . .
H22A H 1.111843 0.353872 -0.449085 0.111 Uiso 1 1 calc R U . . .
H22B H 1.086367 0.256625 -0.525282 0.111 Uiso 1 1 calc R U . . .
C23 C 1.0948(4) 0.4323(17) -0.6260(15) 0.093(4) Uani 1 1 d D U . . .
H23A H 1.075178 0.424822 -0.683869 0.111 Uiso 1 1 calc R U . . .
H23B H 1.099086 0.526377 -0.605734 0.111 Uiso 1 1 calc R U . . .
C24 C 1.1241(4) 0.3664(19) -0.6810(18) 0.104(7) Uani 1 1 d D U . . .
H24A H 1.143202 0.378745 -0.622624 0.156 Uiso 1 1 calc R U . . .
H24B H 1.128435 0.405749 -0.764515 0.156 Uiso 1 1 calc R U . . .
H24C H 1.119735 0.271906 -0.691853 0.156 Uiso 1 1 calc R U . . .
C25 C 0.7290(3) 0.4152(11) 0.4062(11) 0.038(3) Uani 1 1 d . . . . .
C26 C 0.7338(3) 0.5244(12) 0.4844(9) 0.033(3) Uani 1 1 d . . . . .
C27 C 0.7115(3) 0.5275(12) 0.5863(10) 0.037(3) Uani 1 1 d . . . . .
H27 H 0.711554 0.595833 0.648639 0.045 Uiso 1 1 calc R U . . .
C28 C 0.6903(3) 0.4262(13) 0.5871(10) 0.040(3) Uani 1 1 d . . . . .
C29 C 0.7457(3) 0.3769(14) 0.2877(11) 0.054(4) Uani 1 1 d . . . . .
H29A H 0.757931 0.452630 0.256027 0.080 Uiso 1 1 calc R U . . .
H29B H 0.729347 0.349114 0.222043 0.080 Uiso 1 1 calc R U . . .
H29C H 0.760812 0.303883 0.306839 0.080 Uiso 1 1 calc R U . . .
C30 C 0.6627(3) 0.4010(10) 0.6741(9) 0.027(2) Uani 1 1 d . U . . .
C31 C 0.6618(3) 0.4711(12) 0.7900(9) 0.030(3) Uani 1 1 d . U . . .
H31 H 0.679347 0.527517 0.816065 0.036 Uiso 1 1 calc R U . . .
C32 C 0.6358(3) 0.4577(12) 0.8636(10) 0.039(3) Uani 1 1 d . . . . .
H32 H 0.635380 0.506774 0.941198 0.046 Uiso 1 1 calc R U . . .
C33 C 0.6085(3) 0.3730(10) 0.8311(9) 0.028(2) Uani 1 1 d . . . . .
C34 C 0.6110(3) 0.3031(13) 0.7195(10) 0.038(3) Uani 1 1 d . . . . .
H34 H 0.594388 0.241198 0.696373 0.045 Uiso 1 1 calc R U . . .
C35 C 0.6364(3) 0.3188(11) 0.6405(10) 0.030(2) Uani 1 1 d . . . . .
H35 H 0.636236 0.272961 0.561059 0.036 Uiso 1 1 calc R U . . .
C36 C 0.5714(3) 0.4625(12) 0.9989(9) 0.034(3) Uani 1 1 d . U . . .
H36 H 0.585288 0.537286 1.008610 0.040 Uiso 1 1 calc R U . . .
C37 C 0.5437(3) 0.4535(11) 1.0724(9) 0.027(2) Uani 1 1 d . U . . .
H37 H 0.538248 0.523383 1.128467 0.032 Uiso 1 1 calc R U . . .
C38 C 0.5246(2) 0.3445(10) 1.0631(9) 0.025(2) Uani 1 1 d . U . . .
C39 C 0.5330(3) 0.2432(12) 0.9756(10) 0.039(3) Uani 1 1 d . . . . .
H39 H 0.519757 0.166453 0.967628 0.046 Uiso 1 1 calc R U . . .
C40 C 0.5596(3) 0.2548(10) 0.9040(9) 0.025(2) Uani 1 1 d . . . . .
H40 H 0.564923 0.185783 0.846823 0.031 Uiso 1 1 calc R U . . .
C41 C 0.5791(2) 0.3653(10) 0.9126(9) 0.022(2) Uani 1 1 d . U . . .
C42 C 0.4868(3) 0.4157(12) 1.2257(9) 0.033(3) Uani 1 1 d . . . . .
H42A H 0.480563 0.500915 1.185279 0.039 Uiso 1 1 calc R U . . .
H42B H 0.504808 0.431557 1.290189 0.039 Uiso 1 1 calc R U . . .
C43 C 0.4580(3) 0.3536(12) 1.2871(10) 0.037(3) Uani 1 1 d . . . . .
H43A H 0.440060 0.344889 1.221339 0.044 Uiso 1 1 calc R U . . .
H43B H 0.464280 0.263424 1.315291 0.044 Uiso 1 1 calc R U . . .
C44 C 0.4453(3) 0.4264(11) 1.3998(10) 0.035(3) Uani 1 1 d . U . . .
H44A H 0.440003 0.518183 1.373784 0.042 Uiso 1 1 calc R U . . .
H44B H 0.462591 0.430096 1.468663 0.042 Uiso 1 1 calc R U . . .
C45 C 0.4148(3) 0.3626(14) 1.4528(11) 0.048(3) Uani 1 1 d . . . . .
H45A H 0.396997 0.364859 1.385802 0.058 Uiso 1 1 calc R U . . .
H45B H 0.419611 0.268912 1.472687 0.058 Uiso 1 1 calc R U . . .
C46 C 0.4032(3) 0.4292(11) 1.5714(10) 0.034(3) Uani 1 1 d . U . . .
H46A H 0.398632 0.522989 1.551174 0.041 Uiso 1 1 calc R U . . .
H46B H 0.421144 0.426892 1.637970 0.041 Uiso 1 1 calc R U . . .
C47 C 0.3730(3) 0.3688(12) 1.6265(10) 0.038(3) Uani 1 1 d . . . . .
H47A H 0.377877 0.275711 1.649043 0.046 Uiso 1 1 calc R U . . .
H47B H 0.355351 0.368327 1.558811 0.046 Uiso 1 1 calc R U . . .
C48 C 0.3604(3) 0.4373(14) 1.7439(11) 0.050(3) Uani 1 1 d . . . . .
H48A H 0.378352 0.439847 1.810201 0.060 Uiso 1 1 calc R U . . .
H48B H 0.355182 0.529823 1.720255 0.060 Uiso 1 1 calc R U . . .
C49 C 0.3317(3) 0.3806(15) 1.8020(11) 0.054(4) Uani 1 1 d . U . . .
H49A H 0.314784 0.362883 1.735023 0.081 Uiso 1 1 calc R U . . .
H49B H 0.323213 0.442846 1.864423 0.081 Uiso 1 1 calc R U . . .
H49C H 0.337806 0.297924 1.845374 0.081 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 C6 1.682(12) . ?
S1 C9 1.742(9) . ?
S2 C25 1.721(12) . ?
S2 C28 1.734(12) . ?
F1 C2 1.334(12) . ?
F2 C2 1.356(11) . ?
F3 C3 1.334(12) . ?
F4 C3 1.342(11) . ?
F5 C4 1.365(12) . ?
F6 C4 1.334(12) . ?
O1 C14 1.396(9) . ?
O1 C17 1.401(10) . ?
O1' C17' 1.383(10) . ?
O1' C14 1.404(9) . ?
O2 C38 1.377(12) . ?
O2 C42 1.447(13) . ?
C1 C5 1.333(14) . ?
C1 C26 1.491(16) . ?
C1 C2 1.537(15) . ?
C2 C3 1.500(16) . ?
C3 C4 1.566(16) . ?
C4 C5 1.460(16) . ?
C5 C7 1.466(15) . ?
C6 C7 1.383(14) . ?
C6 C10 1.506(15) . ?
C7 C8 1.445(15) . ?
C8 C9 1.351(14) . ?
C9 C11 1.455(16) . ?
C11 C12 1.357(16) . ?
C11 C16 1.377(17) . ?
C12 C13 1.399(17) . ?
C13 C14 1.355(19) . ?
C14 C15 1.376(19) . ?
C15 C16 1.448(18) . ?
C17 C18 1.562(10) . ?
C17' C18 1.617(8) . ?
C18 C19 1.564(9) . ?
C19 C20 1.564(9) . ?
C20 C21 1.529(9) . ?
C21 C22 1.524(9) . ?
C22 C23 1.518(9) . ?
C23 C24 1.504(10) . ?
C25 C26 1.384(15) . ?
C25 C29 1.486(16) . ?
C26 C27 1.429(16) . ?
C27 C28 1.342(16) . ?
C28 C30 1.497(16) . ?
C30 C35 1.395(14) . ?
C30 C31 1.404(14) . ?
C31 C32 1.343(16) . ?
C32 C33 1.437(15) . ?
C33 C34 1.371(15) . ?
C33 C41 1.501(15) . ?
C34 C35 1.360(15) . ?
C36 C41 1.379(15) . ?
C36 C37 1.397(15) . ?
C37 C38 1.354(14) . ?
C38 C39 1.424(15) . ?
C39 C40 1.348(15) . ?
C40 C41 1.376(14) . ?
C42 C43 1.502(15) . ?
C43 C44 1.499(15) . ?
C44 C45 1.526(17) . ?
C45 C46 1.502(16) . ?
C46 C47 1.513(16) . ?
C47 C48 1.517(16) . ?
C48 C49 1.459(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 S1 C9 92.8(5) . . ?
C25 S2 C28 93.4(6) . . ?
C14 O1 C17 110.9(11) . . ?
C17' O1' C14 106.8(10) . . ?
C38 O2 C42 120.2(8) . . ?
C5 C1 C26 132.6(11) . . ?
C5 C1 C2 111.5(10) . . ?
C26 C1 C2 115.8(10) . . ?
F1 C2 F2 106.3(9) . . ?
F1 C2 C3 111.5(9) . . ?
F2 C2 C3 110.0(9) . . ?
F1 C2 C1 112.5(9) . . ?
F2 C2 C1 111.9(9) . . ?
C3 C2 C1 104.8(9) . . ?
F3 C3 F4 106.4(9) . . ?
F3 C3 C2 112.3(9) . . ?
F4 C3 C2 112.0(9) . . ?
F3 C3 C4 112.6(9) . . ?
F4 C3 C4 109.1(9) . . ?
C2 C3 C4 104.5(9) . . ?
F6 C4 F5 104.9(9) . . ?
F6 C4 C5 113.5(9) . . ?
F5 C4 C5 113.1(9) . . ?
F6 C4 C3 111.2(9) . . ?
F5 C4 C3 107.1(9) . . ?
C5 C4 C3 106.9(9) . . ?
C1 C5 C4 111.0(10) . . ?
C1 C5 C7 130.3(11) . . ?
C4 C5 C7 118.6(9) . . ?
C7 C6 C10 127.2(11) . . ?
C7 C6 S1 112.1(8) . . ?
C10 C6 S1 120.7(8) . . ?
C6 C7 C8 111.4(9) . . ?
C6 C7 C5 126.9(10) . . ?
C8 C7 C5 121.5(9) . . ?
C9 C8 C7 113.0(9) . . ?
C8 C9 C11 127.6(9) . . ?
C8 C9 S1 110.7(8) . . ?
C11 C9 S1 121.8(7) . . ?
C12 C11 C16 114.6(12) . . ?
C12 C11 C9 122.5(11) . . ?
C16 C11 C9 122.6(10) . . ?
C11 C12 C13 124.6(12) . . ?
C14 C13 C12 120.3(12) . . ?
C13 C14 C15 118.9(11) . . ?
C13 C14 O1 143.1(13) . . ?
C15 C14 O1 97.9(12) . . ?
C13 C14 O1' 102.2(12) . . ?
C15 C14 O1' 138.9(13) . . ?
C14 C15 C16 118.7(12) . . ?
C11 C16 C15 122.7(13) . . ?
O1 C17 C18 108.5(11) . . ?
O1' C17' C18 107.3(11) . . ?
C17 C18 C19 104.5(10) . . ?
C19 C18 C17' 138.9(12) . . ?
C18 C19 C20 115.0(10) . . ?
C21 C20 C19 130.4(12) . . ?
C22 C21 C20 119.1(12) . . ?
C23 C22 C21 97.9(12) . . ?
C24 C23 C22 99.4(14) . . ?
C26 C25 C29 129.8(11) . . ?
C26 C25 S2 110.0(9) . . ?
C29 C25 S2 120.2(9) . . ?
C25 C26 C27 112.1(11) . . ?
C25 C26 C1 124.5(10) . . ?
C27 C26 C1 123.2(10) . . ?
C28 C27 C26 114.8(11) . . ?
C27 C28 C30 129.4(11) . . ?
C27 C28 S2 109.8(9) . . ?
C30 C28 S2 120.7(9) . . ?
C35 C30 C31 118.1(10) . . ?
C35 C30 C28 122.8(9) . . ?
C31 C30 C28 118.9(9) . . ?
C32 C31 C30 119.4(10) . . ?
C31 C32 C33 123.4(11) . . ?
C34 C33 C32 115.2(10) . . ?
C34 C33 C41 122.9(9) . . ?
C32 C33 C41 121.9(9) . . ?
C35 C34 C33 122.6(11) . . ?
C34 C35 C30 121.2(10) . . ?
C41 C36 C37 121.6(10) . . ?
C38 C37 C36 119.4(10) . . ?
C37 C38 O2 125.6(9) . . ?
C37 C38 C39 118.8(10) . . ?
O2 C38 C39 115.5(9) . . ?
C40 C39 C38 120.8(11) . . ?
C39 C40 C41 120.9(10) . . ?
C40 C41 C36 118.4(10) . . ?
C40 C41 C33 118.8(9) . . ?
C36 C41 C33 122.8(9) . . ?
O2 C42 C43 105.5(9) . . ?
C44 C43 C42 115.6(10) . . ?
C43 C44 C45 112.9(10) . . ?
C46 C45 C44 113.3(11) . . ?
C45 C46 C47 114.8(10) . . ?
C46 C47 C48 115.5(10) . . ?
C49 C48 C47 117.4(11) . . ?

_refine_diff_density_max         1.477
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.111

