# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_t
_audit_block_doi                 10.5517/ccdc.csd.cc2pczsv
_database_code_depnum_ccdc_archive 'CCDC 2484178'
loop_
_audit_author_name
_audit_author_address
'tao wu'
;nanchang univeristy
China
;
_audit_update_record             
;
2025-08-30 deposited with the CCDC.	2026-03-18 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         ?
_chemical_formula_sum            'C209 H190 F N19 O19 S'
_chemical_formula_weight         3322.85

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 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'

_cell_length_a                   21.2486(11)
_cell_length_b                   12.1534(6)
_cell_length_c                   18.1236(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.744(6)
_cell_angle_gamma                90
_cell_volume                     4432.1(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             1754
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.092
_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      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36170
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.319
_diffrn_reflns_theta_max         30.922
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.722
_diffrn_reflns_point_group_measured_fraction_full 0.943
_reflns_number_total             10165
_reflns_number_gt                7735
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.692
_reflns_Friedel_fraction_max     0.591
_reflns_Friedel_fraction_full    0.888

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0772P)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_abs_structure_details 
;
 Flack x determined using 2870 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10165
_refine_ls_number_parameters     574
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1295
_refine_ls_wR_factor_gt          0.1128
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.38455(5) 0.00317(7) 0.11617(5) 0.0591(2) Uani 1 1 d . . . . .
F1 F 0.43233(15) 0.3834(3) 0.44825(16) 0.0911(8) Uani 1 1 d . . . . .
O1 O 0.40320(15) -0.1094(2) 0.1278(2) 0.0835(10) Uani 1 1 d . . . . .
O2 O 0.40737(16) 0.0694(3) 0.06544(18) 0.0782(8) Uani 1 1 d . . . . .
N1 N 0.41069(15) 0.0613(2) 0.20055(18) 0.0540(7) Uani 1 1 d . . . . .
C1 C 0.29695(19) 0.0085(3) 0.0824(2) 0.0497(7) Uani 1 1 d . . . . .
C2 C 0.2607(2) -0.0826(3) 0.0904(3) 0.0631(9) Uani 1 1 d . . . . .
H2 H 0.282193 -0.145191 0.115852 0.076 Uiso 1 1 calc R U . . .
C3 C 0.26554(18) 0.1038(3) 0.0486(2) 0.0566(8) Uani 1 1 d . . . . .
H3 H 0.290139 0.165825 0.045315 0.068 Uiso 1 1 calc R U . . .
C4 C 0.1919(2) -0.0793(4) 0.0599(3) 0.0711(10) Uani 1 1 d . . . . .
H4 H 0.167128 -0.140334 0.064836 0.085 Uiso 1 1 calc R U . . .
C5 C 0.1977(2) 0.1057(4) 0.0199(2) 0.0682(10) Uani 1 1 d . . . . .
H5 H 0.176355 0.170471 -0.001834 0.082 Uiso 1 1 calc R U . . .
C6 C 0.1599(2) 0.0134(4) 0.0223(3) 0.0709(11) Uani 1 1 d . . . . .
C7 C 0.0853(3) 0.0143(6) -0.0178(4) 0.1083(19) Uani 1 1 d . . . . .
H7A H 0.075960 0.014096 -0.073275 0.163 Uiso 1 1 calc R U . . .
H7B H 0.066624 0.079169 -0.002829 0.163 Uiso 1 1 calc R U . . .
H7C H 0.065994 -0.049817 -0.002714 0.163 Uiso 1 1 calc R U . . .
C8 C 0.4011(2) 0.0056(3) 0.2688(2) 0.0581(9) Uani 1 1 d . . . . .
H8A H 0.433624 -0.052229 0.288534 0.070 Uiso 1 1 calc R U . . .
H8B H 0.356773 -0.025171 0.256347 0.070 Uiso 1 1 calc R U . . .
C9 C 0.41121(15) 0.0985(3) 0.3258(2) 0.0500(7) Uani 1 1 d . . . . .
C10 C 0.41489(18) 0.0943(4) 0.4038(2) 0.0593(9) Uani 1 1 d . . . . .
H10 H 0.412234 0.027512 0.427695 0.071 Uiso 1 1 calc R U . . .
C11 C 0.42250(19) 0.1904(4) 0.4443(2) 0.0651(10) Uani 1 1 d . . . . .
H11 H 0.425091 0.189707 0.496525 0.078 Uiso 1 1 calc R U . . .
C12 C 0.42634(17) 0.2884(3) 0.4083(2) 0.0573(8) Uani 1 1 d . . . . .
C13 C 0.42400(15) 0.2967(3) 0.3308(2) 0.0502(7) Uani 1 1 d . . . . .
C14 C 0.41608(15) 0.1970(3) 0.29102(18) 0.0461(7) Uani 1 1 d . . . . .
C15 C 0.40993(17) 0.1822(3) 0.20681(19) 0.0503(7) Uani 1 1 d . . . . .
H15A H 0.368711 0.213094 0.172781 0.060 Uiso 1 1 calc R U . . .
H15B H 0.447061 0.215337 0.194867 0.060 Uiso 1 1 calc R U . . .
C16 C 0.4295(2) 0.4043(3) 0.2934(3) 0.0637(9) Uani 1 1 d . . . . .
H16A H 0.394257 0.452124 0.295922 0.095 Uiso 1 1 calc R U . . .
H16B H 0.426098 0.392283 0.239932 0.095 Uiso 1 1 calc R U . . .
H16C H 0.471557 0.437571 0.320403 0.095 Uiso 1 1 calc R U . . .
S2 S 0.27607(4) 0.49464(6) 0.53708(4) 0.04558(18) Uani 1 1 d . . . . .
F2 F 0.23112(15) 0.1068(2) 0.20969(16) 0.0849(7) Uani 1 1 d . . . . .
O3 O 0.24715(12) 0.4321(2) 0.58478(15) 0.0603(6) Uani 1 1 d . . . . .
O4 O 0.26052(13) 0.6088(2) 0.52265(16) 0.0615(6) Uani 1 1 d . . . . .
N2 N 0.25375(12) 0.4351(2) 0.45259(14) 0.0425(5) Uani 1 1 d . . . . .
C17 C 0.36217(16) 0.4808(3) 0.57782(18) 0.0442(6) Uani 1 1 d . . . . .
C18 C 0.38866(16) 0.3831(3) 0.61471(18) 0.0479(7) Uani 1 1 d . . . . .
H18 H 0.360594 0.326350 0.618839 0.058 Uiso 1 1 calc R U . . .
C19 C 0.40469(17) 0.5649(3) 0.5712(2) 0.0510(7) Uani 1 1 d . . . . .
H19 H 0.387584 0.630099 0.545818 0.061 Uiso 1 1 calc R U . . .
C20 C 0.45611(17) 0.3705(3) 0.6449(2) 0.0569(8) Uani 1 1 d . . . . .
H20 H 0.473483 0.304735 0.669330 0.068 Uiso 1 1 calc R U . . .
C21 C 0.47224(18) 0.5501(3) 0.6027(2) 0.0609(9) Uani 1 1 d . . . . .
H21 H 0.500538 0.606623 0.598787 0.073 Uiso 1 1 calc R U . . .
C22 C 0.49911(18) 0.4541(3) 0.6398(2) 0.0586(8) Uani 1 1 d . . . . .
C23 C 0.5730(2) 0.4368(4) 0.6735(3) 0.0861(14) Uani 1 1 d . . . . .
H23A H 0.586280 0.441766 0.729293 0.129 Uiso 1 1 calc R U . . .
H23B H 0.595668 0.492169 0.653893 0.129 Uiso 1 1 calc R U . . .
H23C H 0.584223 0.365333 0.658877 0.129 Uiso 1 1 calc R U . . .
C24 C 0.26829(17) 0.4876(2) 0.38650(19) 0.0459(7) Uani 1 1 d . . . . .
H24A H 0.313952 0.512962 0.401260 0.055 Uiso 1 1 calc R U . . .
H24B H 0.238655 0.549010 0.365940 0.055 Uiso 1 1 calc R U . . .
C25 C 0.25602(14) 0.3947(2) 0.32910(18) 0.0417(6) Uani 1 1 d . . . . .
C26 C 0.25123(16) 0.3972(3) 0.25164(19) 0.0499(7) Uani 1 1 d . . . . .
H26 H 0.254290 0.463455 0.227352 0.060 Uiso 1 1 calc R U . . .
C27 C 0.24169(18) 0.2984(3) 0.2100(2) 0.0547(8) Uani 1 1 d . . . . .
H27 H 0.238253 0.297441 0.157569 0.066 Uiso 1 1 calc R U . . .
C28 C 0.23753(17) 0.2027(3) 0.2485(2) 0.0532(8) Uani 1 1 d . . . . .
C29 C 0.24068(15) 0.1961(2) 0.3252(2) 0.0465(7) Uani 1 1 d . . . . .
C30 C 0.25006(13) 0.2966(2) 0.36519(18) 0.0408(6) Uani 1 1 d . . . . .
C31 C 0.25562(16) 0.3141(2) 0.44832(19) 0.0460(7) Uani 1 1 d . . . . .
H31A H 0.218666 0.280845 0.460572 0.055 Uiso 1 1 calc R U . . .
H31B H 0.297013 0.284807 0.483083 0.055 Uiso 1 1 calc R U . . .
C32 C 0.2347(2) 0.0896(3) 0.3642(3) 0.0647(10) Uani 1 1 d . . . . .
H32A H 0.192163 0.086249 0.372092 0.097 Uiso 1 1 calc R U . . .
H32B H 0.269260 0.085056 0.413576 0.097 Uiso 1 1 calc R U . . .
H32C H 0.238775 0.029262 0.331829 0.097 Uiso 1 1 calc R U . . .
S3 S 0.61548(6) 0.73492(9) 0.75692(7) 0.0755(3) Uani 1 1 d . . . . .
F3 F 0.5717(2) 1.2160(5) 0.9861(4) 0.182(2) Uani 1 1 d . . . . .
O5 O 0.59063(19) 0.7372(3) 0.6738(2) 0.1043(12) Uani 1 1 d . . . . .
O6 O 0.60040(18) 0.6458(3) 0.8003(2) 0.0990(11) Uani 1 1 d . . . . .
N3 N 0.58859(16) 0.8450(3) 0.7863(2) 0.0741(9) Uani 1 1 d . . . . .
C33 C 0.70208(18) 0.7440(2) 0.7844(2) 0.0573(8) Uani 1 1 d . . . . .
C34 C 0.7321(2) 0.7953(3) 0.7362(2) 0.0633(9) Uani 1 1 d . . . . .
H34 H 0.706786 0.821744 0.687621 0.076 Uiso 1 1 calc R U . . .
C35 C 0.74042(18) 0.7024(3) 0.8556(2) 0.0587(8) Uani 1 1 d . . . . .
H35 H 0.720170 0.666432 0.887292 0.070 Uiso 1 1 calc R U . . .
C36 C 0.8001(2) 0.8065(3) 0.7615(2) 0.0660(10) Uani 1 1 d . . . . .
H36 H 0.820530 0.841384 0.729547 0.079 Uiso 1 1 calc R U . . .
C37 C 0.8081(2) 0.7139(3) 0.8796(2) 0.0631(9) Uani 1 1 d . . . . .
H37 H 0.833465 0.685385 0.927563 0.076 Uiso 1 1 calc R U . . .
C38 C 0.83886(19) 0.7670(3) 0.8336(3) 0.0624(9) Uani 1 1 d . . . . .
C39 C 0.9131(2) 0.7819(4) 0.8614(4) 0.0926(14) Uani 1 1 d . . . . .
H39A H 0.929906 0.769301 0.818889 0.139 Uiso 1 1 calc R U . . .
H39B H 0.932934 0.730384 0.902430 0.139 Uiso 1 1 calc R U . . .
H39C H 0.923750 0.855497 0.880557 0.139 Uiso 1 1 calc R U . . .
C40 C 0.5894(2) 0.9523(4) 0.7467(3) 0.0804(13) Uani 1 1 d . . . . .
H40A H 0.630546 0.961879 0.734949 0.096 Uiso 1 1 calc R U . . .
H40B H 0.552250 0.958119 0.698852 0.096 Uiso 1 1 calc R U . . .
C41 C 0.58393(18) 1.0328(4) 0.8046(3) 0.0793(13) Uani 1 1 d . . . . .
C42 C 0.5786(2) 1.1469(5) 0.7962(5) 0.107(2) Uani 1 1 d . . . . .
H42 H 0.577583 1.180792 0.749815 0.129 Uiso 1 1 calc R U . . .
C43 C 0.5750(3) 1.2074(6) 0.8583(7) 0.125(3) Uani 1 1 d . . . . .
H43 H 0.571277 1.283588 0.854965 0.150 Uiso 1 1 calc R U . . .
C44 C 0.5768(3) 1.1531(6) 0.9267(6) 0.114(2) Uani 1 1 d . . . . .
C45 C 0.5826(2) 1.0418(5) 0.9376(4) 0.0970(18) Uani 1 1 d . . . . .
C46 C 0.58633(19) 0.9831(4) 0.8733(3) 0.0779(13) Uani 1 1 d . . . . .
C47 C 0.5959(2) 0.8614(4) 0.8692(3) 0.0737(11) Uani 1 1 d . . . . .
H47A H 0.639676 0.839097 0.902551 0.088 Uiso 1 1 calc R U . . .
H47B H 0.562420 0.820910 0.883851 0.088 Uiso 1 1 calc R U . . .
C48 C 0.5847(3) 0.9877(7) 1.0123(4) 0.118(2) Uani 1 1 d . . . . .
H48A H 0.629528 0.966425 1.040373 0.178 Uiso 1 1 calc R U . . .
H48B H 0.556779 0.923608 1.001390 0.178 Uiso 1 1 calc R U . . .
H48C H 0.569080 1.038205 1.043309 0.178 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 O2 1.419(3) . ?
S1 O1 1.421(3) . ?
S1 N1 1.612(3) . ?
S1 C1 1.764(4) . ?
F1 C12 1.347(5) . ?
N1 C15 1.475(4) . ?
N1 C8 1.481(5) . ?
C1 C3 1.378(5) . ?
C1 C2 1.383(5) . ?
C2 C4 1.388(6) . ?
C2 H2 0.9300 . ?
C3 C5 1.366(6) . ?
C3 H3 0.9300 . ?
C4 C6 1.378(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.516(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.499(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.372(5) . ?
C9 C10 1.391(5) . ?
C10 C11 1.361(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.394(5) . ?
C13 C14 1.392(5) . ?
C13 C16 1.494(5) . ?
C14 C15 1.500(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
S2 O3 1.430(3) . ?
S2 O4 1.431(3) . ?
S2 N2 1.621(3) . ?
S2 C17 1.747(3) . ?
F2 C28 1.346(4) . ?
N2 C31 1.474(4) . ?
N2 C24 1.475(4) . ?
C17 C18 1.391(4) . ?
C17 C19 1.394(5) . ?
C18 C20 1.369(5) . ?
C18 H18 0.9300 . ?
C19 C21 1.375(5) . ?
C19 H19 0.9300 . ?
C20 C22 1.390(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.506(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.500(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.375(5) . ?
C25 C30 1.385(4) . ?
C26 C27 1.398(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.373(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.373(5) . ?
C29 C30 1.402(4) . ?
C29 C32 1.499(5) . ?
C30 C31 1.488(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
S3 O5 1.427(4) . ?
S3 O6 1.434(4) . ?
S3 N3 1.612(4) . ?
S3 C33 1.749(4) . ?
F3 C44 1.352(9) . ?
N3 C47 1.473(6) . ?
N3 C40 1.491(6) . ?
C33 C35 1.382(5) . ?
C33 C34 1.384(5) . ?
C34 C36 1.374(6) . ?
C34 H34 0.9300 . ?
C35 C37 1.368(5) . ?
C35 H35 0.9300 . ?
C36 C38 1.388(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.375(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.504(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.467(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C46 1.370(7) . ?
C41 C42 1.396(8) . ?
C42 C43 1.367(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.394(12) . ?
C43 H43 0.9300 . ?
C44 C45 1.367(10) . ?
C45 C46 1.391(8) . ?
C45 C48 1.493(10) . ?
C46 C47 1.498(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 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
O2 S1 O1 120.3(2) . . ?
O2 S1 N1 106.31(18) . . ?
O1 S1 N1 106.64(19) . . ?
O2 S1 C1 107.22(19) . . ?
O1 S1 C1 107.47(18) . . ?
N1 S1 C1 108.46(16) . . ?
C15 N1 C8 112.5(3) . . ?
C15 N1 S1 120.0(2) . . ?
C8 N1 S1 119.7(2) . . ?
C3 C1 C2 120.9(4) . . ?
C3 C1 S1 119.5(3) . . ?
C2 C1 S1 119.7(3) . . ?
C1 C2 C4 119.1(4) . . ?
C1 C2 H2 120.5 . . ?
C4 C2 H2 120.5 . . ?
C5 C3 C1 119.0(4) . . ?
C5 C3 H3 120.5 . . ?
C1 C3 H3 120.5 . . ?
C6 C4 C2 120.7(4) . . ?
C6 C4 H4 119.7 . . ?
C2 C4 H4 119.7 . . ?
C3 C5 C6 121.6(4) . . ?
C3 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C4 C6 C5 118.5(4) . . ?
C4 C6 C7 121.1(5) . . ?
C5 C6 C7 120.4(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 101.8(3) . . ?
N1 C8 H8A 111.4 . . ?
C9 C8 H8A 111.4 . . ?
N1 C8 H8B 111.4 . . ?
C9 C8 H8B 111.4 . . ?
H8A C8 H8B 109.3 . . ?
C14 C9 C10 120.8(3) . . ?
C14 C9 C8 110.8(3) . . ?
C10 C9 C8 128.4(3) . . ?
C11 C10 C9 118.3(4) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
F1 C12 C11 119.9(3) . . ?
F1 C12 C13 116.5(3) . . ?
C11 C12 C13 123.6(3) . . ?
C14 C13 C12 114.7(3) . . ?
C14 C13 C16 122.8(3) . . ?
C12 C13 C16 122.5(3) . . ?
C9 C14 C13 122.4(3) . . ?
C9 C14 C15 111.6(3) . . ?
C13 C14 C15 125.9(3) . . ?
N1 C15 C14 101.4(3) . . ?
N1 C15 H15A 111.5 . . ?
C14 C15 H15A 111.5 . . ?
N1 C15 H15B 111.5 . . ?
C14 C15 H15B 111.5 . . ?
H15A C15 H15B 109.3 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 S2 O4 120.46(17) . . ?
O3 S2 N2 106.37(15) . . ?
O4 S2 N2 106.27(15) . . ?
O3 S2 C17 106.78(16) . . ?
O4 S2 C17 108.62(16) . . ?
N2 S2 C17 107.77(14) . . ?
C31 N2 C24 111.9(2) . . ?
C31 N2 S2 119.4(2) . . ?
C24 N2 S2 120.0(2) . . ?
C18 C17 C19 119.6(3) . . ?
C18 C17 S2 119.5(2) . . ?
C19 C17 S2 120.9(2) . . ?
C20 C18 C17 119.9(3) . . ?
C20 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C21 C19 C17 119.2(3) . . ?
C21 C19 H19 120.4 . . ?
C17 C19 H19 120.4 . . ?
C18 C20 C22 121.2(3) . . ?
C18 C20 H20 119.4 . . ?
C22 C20 H20 119.4 . . ?
C19 C21 C22 121.8(3) . . ?
C19 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C20 118.3(3) . . ?
C21 C22 C23 122.1(4) . . ?
C20 C22 C23 119.5(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C25 101.6(2) . . ?
N2 C24 H24A 111.4 . . ?
C25 C24 H24A 111.4 . . ?
N2 C24 H24B 111.4 . . ?
C25 C24 H24B 111.4 . . ?
H24A C24 H24B 109.3 . . ?
C26 C25 C30 120.9(3) . . ?
C26 C25 C24 129.1(3) . . ?
C30 C25 C24 110.0(3) . . ?
C25 C26 C27 118.8(3) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C28 C27 C26 118.4(3) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
F2 C28 C29 116.2(3) . . ?
F2 C28 C27 118.7(3) . . ?
C29 C28 C27 125.1(3) . . ?
C28 C29 C30 115.1(3) . . ?
C28 C29 C32 123.0(3) . . ?
C30 C29 C32 121.9(3) . . ?
C25 C30 C29 121.7(3) . . ?
C25 C30 C31 111.5(3) . . ?
C29 C30 C31 126.8(3) . . ?
N2 C31 C30 101.6(2) . . ?
N2 C31 H31A 111.5 . . ?
C30 C31 H31A 111.5 . . ?
N2 C31 H31B 111.5 . . ?
C30 C31 H31B 111.5 . . ?
H31A C31 H31B 109.3 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5 S3 O6 121.4(2) . . ?
O5 S3 N3 106.4(2) . . ?
O6 S3 N3 106.3(2) . . ?
O5 S3 C33 107.3(2) . . ?
O6 S3 C33 107.0(2) . . ?
N3 S3 C33 107.81(16) . . ?
C47 N3 C40 111.1(4) . . ?
C47 N3 S3 121.1(3) . . ?
C40 N3 S3 120.4(3) . . ?
C35 C33 C34 120.0(4) . . ?
C35 C33 S3 119.5(3) . . ?
C34 C33 S3 120.4(3) . . ?
C36 C34 C33 118.9(4) . . ?
C36 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C37 C35 C33 120.2(3) . . ?
C37 C35 H35 119.9 . . ?
C33 C35 H35 119.9 . . ?
C34 C36 C38 121.4(3) . . ?
C34 C36 H36 119.3 . . ?
C38 C36 H36 119.3 . . ?
C35 C37 C38 120.7(4) . . ?
C35 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C36 118.6(4) . . ?
C37 C38 C39 120.4(4) . . ?
C36 C38 C39 121.0(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 N3 102.8(4) . . ?
C41 C40 H40A 111.2 . . ?
N3 C40 H40A 111.2 . . ?
C41 C40 H40B 111.2 . . ?
N3 C40 H40B 111.2 . . ?
H40A C40 H40B 109.1 . . ?
C46 C41 C42 121.1(6) . . ?
C46 C41 C40 111.6(4) . . ?
C42 C41 C40 127.3(6) . . ?
C43 C42 C41 117.9(8) . . ?
C43 C42 H42 121.1 . . ?
C41 C42 H42 121.1 . . ?
C42 C43 C44 119.0(7) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
F3 C44 C45 118.1(9) . . ?
F3 C44 C43 117.0(8) . . ?
C45 C44 C43 124.9(7) . . ?
C44 C45 C46 114.4(7) . . ?
C44 C45 C48 122.8(7) . . ?
C46 C45 C48 122.8(6) . . ?
C41 C46 C45 122.7(5) . . ?
C41 C46 C47 110.9(5) . . ?
C45 C46 C47 126.4(5) . . ?
N3 C47 C46 102.2(4) . . ?
N3 C47 H47A 111.3 . . ?
C46 C47 H47A 111.3 . . ?
N3 C47 H47B 111.3 . . ?
C46 C47 H47B 111.3 . . ?
H47A C47 H47B 109.2 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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
O2 S1 N1 C15 39.5(3) . . . . ?
O1 S1 N1 C15 169.0(3) . . . . ?
C1 S1 N1 C15 -75.5(3) . . . . ?
O2 S1 N1 C8 -173.6(3) . . . . ?
O1 S1 N1 C8 -44.1(3) . . . . ?
C1 S1 N1 C8 71.4(3) . . . . ?
O2 S1 C1 C3 -33.6(3) . . . . ?
O1 S1 C1 C3 -164.2(3) . . . . ?
N1 S1 C1 C3 80.8(3) . . . . ?
O2 S1 C1 C2 146.6(3) . . . . ?
O1 S1 C1 C2 16.0(4) . . . . ?
N1 S1 C1 C2 -98.9(3) . . . . ?
C3 C1 C2 C4 3.6(6) . . . . ?
S1 C1 C2 C4 -176.6(3) . . . . ?
C2 C1 C3 C5 -2.7(5) . . . . ?
S1 C1 C3 C5 177.5(3) . . . . ?
C1 C2 C4 C6 -0.2(6) . . . . ?
C1 C3 C5 C6 -1.6(6) . . . . ?
C2 C4 C6 C5 -3.9(7) . . . . ?
C2 C4 C6 C7 174.3(5) . . . . ?
C3 C5 C6 C4 4.9(6) . . . . ?
C3 C5 C6 C7 -173.3(4) . . . . ?
C15 N1 C8 C9 -13.4(4) . . . . ?
S1 N1 C8 C9 -162.7(2) . . . . ?
N1 C8 C9 C14 8.0(4) . . . . ?
N1 C8 C9 C10 -172.9(3) . . . . ?
C14 C9 C10 C11 0.9(5) . . . . ?
C8 C9 C10 C11 -178.1(4) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C10 C11 C12 F1 178.5(3) . . . . ?
C10 C11 C12 C13 -1.1(6) . . . . ?
F1 C12 C13 C14 -178.4(3) . . . . ?
C11 C12 C13 C14 1.2(5) . . . . ?
F1 C12 C13 C16 1.5(5) . . . . ?
C11 C12 C13 C16 -178.9(4) . . . . ?
C10 C9 C14 C13 -0.8(5) . . . . ?
C8 C9 C14 C13 178.4(3) . . . . ?
C10 C9 C14 C15 -179.3(3) . . . . ?
C8 C9 C14 C15 -0.1(4) . . . . ?
C12 C13 C14 C9 -0.2(4) . . . . ?
C16 C13 C14 C9 179.9(3) . . . . ?
C12 C13 C14 C15 178.0(3) . . . . ?
C16 C13 C14 C15 -1.9(5) . . . . ?
C8 N1 C15 C14 13.3(4) . . . . ?
S1 N1 C15 C14 162.4(2) . . . . ?
C9 C14 C15 N1 -7.9(3) . . . . ?
C13 C14 C15 N1 173.7(3) . . . . ?
O3 S2 N2 C31 -42.9(3) . . . . ?
O4 S2 N2 C31 -172.4(2) . . . . ?
C17 S2 N2 C31 71.3(3) . . . . ?
O3 S2 N2 C24 172.1(2) . . . . ?
O4 S2 N2 C24 42.6(3) . . . . ?
C17 S2 N2 C24 -73.7(3) . . . . ?
O3 S2 C17 C18 32.8(3) . . . . ?
O4 S2 C17 C18 164.1(3) . . . . ?
N2 S2 C17 C18 -81.2(3) . . . . ?
O3 S2 C17 C19 -149.7(3) . . . . ?
O4 S2 C17 C19 -18.4(3) . . . . ?
N2 S2 C17 C19 96.4(3) . . . . ?
C19 C17 C18 C20 0.7(5) . . . . ?
S2 C17 C18 C20 178.2(3) . . . . ?
C18 C17 C19 C21 -1.2(5) . . . . ?
S2 C17 C19 C21 -178.7(3) . . . . ?
C17 C18 C20 C22 0.3(5) . . . . ?
C17 C19 C21 C22 0.8(5) . . . . ?
C19 C21 C22 C20 0.2(6) . . . . ?
C19 C21 C22 C23 179.2(4) . . . . ?
C18 C20 C22 C21 -0.7(5) . . . . ?
C18 C20 C22 C23 -179.7(4) . . . . ?
C31 N2 C24 C25 18.6(3) . . . . ?
S2 N2 C24 C25 166.0(2) . . . . ?
N2 C24 C25 C26 168.7(3) . . . . ?
N2 C24 C25 C30 -12.0(3) . . . . ?
C30 C25 C26 C27 -1.4(5) . . . . ?
C24 C25 C26 C27 177.9(3) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C26 C27 C28 F2 -177.3(3) . . . . ?
C26 C27 C28 C29 1.4(5) . . . . ?
F2 C28 C29 C30 177.5(3) . . . . ?
C27 C28 C29 C30 -1.2(5) . . . . ?
F2 C28 C29 C32 -2.4(5) . . . . ?
C27 C28 C29 C32 178.9(4) . . . . ?
C26 C25 C30 C29 1.6(4) . . . . ?
C24 C25 C30 C29 -177.7(3) . . . . ?
C26 C25 C30 C31 -178.9(3) . . . . ?
C24 C25 C30 C31 1.7(3) . . . . ?
C28 C29 C30 C25 -0.4(4) . . . . ?
C32 C29 C30 C25 179.6(3) . . . . ?
C28 C29 C30 C31 -179.7(3) . . . . ?
C32 C29 C30 C31 0.2(5) . . . . ?
C24 N2 C31 C30 -17.7(3) . . . . ?
S2 N2 C31 C30 -165.3(2) . . . . ?
C25 C30 C31 N2 9.4(3) . . . . ?
C29 C30 C31 N2 -171.2(3) . . . . ?
O5 S3 N3 C47 170.3(3) . . . . ?
O6 S3 N3 C47 39.6(3) . . . . ?
C33 S3 N3 C47 -74.8(3) . . . . ?
O5 S3 N3 C40 -42.4(4) . . . . ?
O6 S3 N3 C40 -173.1(3) . . . . ?
C33 S3 N3 C40 72.4(3) . . . . ?
O5 S3 C33 C35 -155.1(3) . . . . ?
O6 S3 C33 C35 -23.3(3) . . . . ?
N3 S3 C33 C35 90.7(3) . . . . ?
O5 S3 C33 C34 26.8(3) . . . . ?
O6 S3 C33 C34 158.6(3) . . . . ?
N3 S3 C33 C34 -87.5(3) . . . . ?
C35 C33 C34 C36 -1.8(5) . . . . ?
S3 C33 C34 C36 176.4(3) . . . . ?
C34 C33 C35 C37 1.5(5) . . . . ?
S3 C33 C35 C37 -176.7(3) . . . . ?
C33 C34 C36 C38 0.4(5) . . . . ?
C33 C35 C37 C38 0.2(5) . . . . ?
C35 C37 C38 C36 -1.5(5) . . . . ?
C35 C37 C38 C39 178.4(4) . . . . ?
C34 C36 C38 C37 1.2(5) . . . . ?
C34 C36 C38 C39 -178.7(4) . . . . ?
C47 N3 C40 C41 -11.0(4) . . . . ?
S3 N3 C40 C41 -161.3(3) . . . . ?
N3 C40 C41 C46 5.6(4) . . . . ?
N3 C40 C41 C42 -176.1(4) . . . . ?
C46 C41 C42 C43 -0.9(6) . . . . ?
C40 C41 C42 C43 -179.1(4) . . . . ?
C41 C42 C43 C44 0.1(8) . . . . ?
C42 C43 C44 F3 -178.7(5) . . . . ?
C42 C43 C44 C45 0.5(9) . . . . ?
F3 C44 C45 C46 178.9(4) . . . . ?
C43 C44 C45 C46 -0.4(8) . . . . ?
F3 C44 C45 C48 -1.1(7) . . . . ?
C43 C44 C45 C48 179.7(5) . . . . ?
C42 C41 C46 C45 1.1(6) . . . . ?
C40 C41 C46 C45 179.5(4) . . . . ?
C42 C41 C46 C47 -176.7(4) . . . . ?
C40 C41 C46 C47 1.7(4) . . . . ?
C44 C45 C46 C41 -0.4(6) . . . . ?
C48 C45 C46 C41 179.5(4) . . . . ?
C44 C45 C46 C47 177.0(4) . . . . ?
C48 C45 C46 C47 -3.0(7) . . . . ?
C40 N3 C47 C46 11.8(4) . . . . ?
S3 N3 C47 C46 161.8(3) . . . . ?
C41 C46 C47 N3 -8.2(4) . . . . ?
C45 C46 C47 N3 174.1(4) . . . . ?

_refine_diff_density_max         0.174
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.046



