# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_211118_zcy_4_0m
_database_code_depnum_ccdc_archive 'CCDC 2164967'
loop_
_audit_author_name
_audit_author_address
'Ling Yu'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2022-04-07 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;
_audit_creation_date             2021-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H34 F N O2 S'
_chemical_formula_sum            'C46 H34 F N O2 S'
_chemical_formula_weight         683.80
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.1805(3)
_cell_length_b                   16.2254(5)
_cell_length_c                   25.9415(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.036(2)
_cell_angle_gamma                90
_cell_volume                     3443.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      31.56
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1672 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.9235.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41959
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.511
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5325
_reflns_number_total             6296
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6296
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+1.9167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1033
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C26, C27, C33, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C37(H37), C36(H36), C40(H40), C39(H39), C18(H18), C4(H4), C46(H46), C20(H20),
 C17(H17), C21(H21), C42(H42), C24(H24), C45(H45), C43(H43), C3(H3), C10(H10),
 C12(H12), C13(H13), C25(H25), C2(H2), C1(H1), C11(H11), C27(H27), C26(H26),
 C31(H31), C34(H34), C33(H33), C32(H32)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.73495(5) 0.38178(3) 0.50391(2) 0.02922(12) Uani 1 1 d . . . . .
F1 F 1.11945(14) 0.57203(7) 0.35681(4) 0.0440(3) Uani 1 1 d . . . . .
O1 O 0.62551(16) 0.43588(8) 0.53127(5) 0.0383(3) Uani 1 1 d . . . . .
O2 O 0.84654(16) 0.33020(8) 0.53200(5) 0.0390(3) Uani 1 1 d . . . . .
N1 N -0.20430(17) 0.27942(9) 0.24946(5) 0.0290(3) Uani 1 1 d . . . . .
C35 C 0.42629(19) 0.21289(10) 0.40347(6) 0.0223(3) Uani 1 1 d . . . . .
C6 C -0.4338(2) 0.36831(10) 0.22693(6) 0.0275(4) Uani 1 1 d . . . . .
C5 C -0.32458(19) 0.33679(10) 0.26370(6) 0.0250(3) Uani 1 1 d . . . . .
C22 C 0.32118(19) 0.15208(10) 0.37275(6) 0.0240(3) Uani 1 1 d . . . . .
C9 C -0.1748(2) 0.26054(10) 0.19725(6) 0.0270(4) Uani 1 1 d . . . . .
C19 C 0.17000(19) 0.19209(10) 0.34825(6) 0.0232(3) Uani 1 1 d . . . . .
C37 C 0.6872(2) 0.24955(10) 0.44065(6) 0.0271(4) Uani 1 1 d . . . . .
H37 H 0.800398 0.238783 0.445297 0.033 Uiso 1 1 calc R . . . .
C38 C 0.6151(2) 0.31683(10) 0.46440(6) 0.0252(3) Uani 1 1 d . . . . .
C36 C 0.5931(2) 0.19812(10) 0.41009(6) 0.0263(4) Uani 1 1 d . . . . .
H36 H 0.642556 0.152316 0.393454 0.032 Uiso 1 1 calc R . . . .
C40 C 0.3570(2) 0.28013(10) 0.42834(6) 0.0277(4) Uani 1 1 d . . . . .
H40 H 0.243136 0.290119 0.424773 0.033 Uiso 1 1 calc R . . . .
C39 C 0.4504(2) 0.33301(11) 0.45826(6) 0.0292(4) Uani 1 1 d . . . . .
H39 H 0.401991 0.379631 0.474293 0.035 Uiso 1 1 calc R . . . .
C18 C 0.0237(2) 0.14941(10) 0.34357(6) 0.0283(4) Uani 1 1 d . . . . .
H18 H 0.008878 0.099206 0.361822 0.034 Uiso 1 1 calc R . . . .
C16 C -0.0831(2) 0.25294(10) 0.28652(6) 0.0272(4) Uani 1 1 d . . . . .
C4 C -0.3351(2) 0.36386(11) 0.31506(6) 0.0299(4) Uani 1 1 d . . . . .
H4 H -0.261755 0.342194 0.340017 0.036 Uiso 1 1 calc R . . . .
C46 C 0.7803(2) 0.50963(11) 0.43692(7) 0.0305(4) Uani 1 1 d . . . . .
H46 H 0.672295 0.526324 0.445428 0.037 Uiso 1 1 calc R . . . .
C20 C 0.1846(2) 0.26792(10) 0.32317(6) 0.0272(4) Uani 1 1 d . . . . .
H20 H 0.282175 0.299065 0.327019 0.033 Uiso 1 1 calc R . . . .
C44 C 1.0284(2) 0.52768(11) 0.39023(6) 0.0314(4) Uani 1 1 d . . . . .
C17 C -0.1015(2) 0.17935(11) 0.31246(7) 0.0304(4) Uani 1 1 d . . . . .
H17 H -0.200151 0.148953 0.309077 0.037 Uiso 1 1 calc R . . . .
C21 C 0.0595(2) 0.29838(10) 0.29289(7) 0.0296(4) Uani 1 1 d . . . . .
H21 H 0.070960 0.350358 0.276430 0.035 Uiso 1 1 calc R . . . .
C42 C 1.0065(2) 0.41512(11) 0.44762(7) 0.0317(4) Uani 1 1 d . . . . .
H42 H 1.051485 0.367676 0.463729 0.038 Uiso 1 1 calc R . . . .
C41 C 0.8493(2) 0.44069(10) 0.45961(6) 0.0271(4) Uani 1 1 d . . . . .
C23 C 0.41657(19) 0.11029(10) 0.32907(6) 0.0261(4) Uani 1 1 d . . . . .
C24 C 0.4719(2) 0.14429(12) 0.28360(7) 0.0309(4) Uani 1 1 d . . . . .
H24 H 0.453194 0.200846 0.276165 0.037 Uiso 1 1 calc R . . . .
C30 C 0.2901(2) 0.07871(11) 0.40880(7) 0.0306(4) Uani 1 1 d . . . . .
C8 C -0.2789(2) 0.29089(10) 0.15870(6) 0.0283(4) Uani 1 1 d . . . . .
C7 C -0.4322(2) 0.34097(11) 0.17061(6) 0.0296(4) Uani 1 1 d . . . . .
C45 C 0.8727(2) 0.55406(11) 0.40131(7) 0.0343(4) Uani 1 1 d . . . . .
H45 H 0.828859 0.601637 0.385029 0.041 Uiso 1 1 calc R . . . .
C28 C 0.4410(2) 0.02676(11) 0.33976(7) 0.0338(4) Uani 1 1 d . . . . .
C43 C 1.0976(2) 0.45913(11) 0.41203(7) 0.0338(4) Uani 1 1 d . . . . .
H43 H 1.205086 0.442268 0.402992 0.041 Uiso 1 1 calc R . . . .
C3 C -0.4488(2) 0.42065(11) 0.32967(7) 0.0334(4) Uani 1 1 d . . . . .
H3 H -0.452970 0.438503 0.364526 0.040 Uiso 1 1 calc R . . . .
C10 C -0.0395(2) 0.21148(12) 0.18383(7) 0.0357(4) Uani 1 1 d . . . . .
H10 H 0.028588 0.189621 0.210182 0.043 Uiso 1 1 calc R . . . .
C29 C 0.3671(2) 0.00796(11) 0.38976(8) 0.0373(4) Uani 1 1 d . . . . .
C12 C -0.1029(2) 0.22591(13) 0.09463(7) 0.0419(5) Uani 1 1 d . . . . .
H12 H -0.077537 0.215897 0.059448 0.050 Uiso 1 1 calc R . . . .
C13 C -0.2393(2) 0.27198(12) 0.10765(7) 0.0391(4) Uani 1 1 d . . . . .
H13 H -0.308562 0.291441 0.080880 0.047 Uiso 1 1 calc R . . . .
C25 C 0.5551(2) 0.09478(13) 0.24890(8) 0.0406(5) Uani 1 1 d . . . . .
H25 H 0.594937 0.117766 0.217664 0.049 Uiso 1 1 calc R . . . .
C2 C -0.5588(2) 0.45272(12) 0.29393(8) 0.0407(5) Uani 1 1 d . . . . .
H2 H -0.638215 0.492274 0.303964 0.049 Uiso 1 1 calc R . . . .
C1 C -0.5496(2) 0.42564(11) 0.24353(7) 0.0366(4) Uani 1 1 d . . . . .
H1 H -0.625269 0.446939 0.219141 0.044 Uiso 1 1 calc R . . . .
C11 C -0.0045(2) 0.19477(13) 0.13289(8) 0.0420(5) Uani 1 1 d . . . . .
H11 H 0.087479 0.161798 0.124281 0.050 Uiso 1 1 calc R . . . .
C14 C -0.5847(2) 0.28774(12) 0.16001(8) 0.0401(5) Uani 1 1 d . . . . .
H14A H -0.580498 0.237888 0.181294 0.060 Uiso 1 1 calc GR . . . .
H14B H -0.587373 0.272231 0.123503 0.060 Uiso 1 1 calc GR . . . .
H14C H -0.683298 0.319274 0.168483 0.060 Uiso 1 1 calc GR . . . .
C15 C -0.4376(3) 0.41751(12) 0.13522(8) 0.0419(5) Uani 1 1 d . . . . .
H15A H -0.537467 0.448964 0.142156 0.063 Uiso 1 1 calc GR . . . .
H15B H -0.436848 0.399869 0.099095 0.063 Uiso 1 1 calc GR . . . .
H15C H -0.341948 0.452237 0.141977 0.063 Uiso 1 1 calc GR . . . .
C27 C 0.5247(2) -0.02259(12) 0.30432(9) 0.0461(5) Uani 1 1 d . U . . .
H27 H 0.542776 -0.079371 0.311197 0.055 Uiso 1 1 calc R . . . .
C26 C 0.5805(2) 0.01246(14) 0.25929(9) 0.0488(5) Uani 1 1 d . U . . .
H26 H 0.637410 -0.020636 0.235006 0.059 Uiso 1 1 calc R . . . .
C31 C 0.2130(2) 0.07834(14) 0.45624(8) 0.0436(5) Uani 1 1 d . . . . .
H31 H 0.160985 0.126381 0.469226 0.052 Uiso 1 1 calc R . . . .
C34 C 0.3680(3) -0.06450(13) 0.41830(10) 0.0564(6) Uani 1 1 d . U . . .
H34 H 0.420630 -0.112515 0.405523 0.068 Uiso 1 1 calc R . . . .
C33 C 0.2906(3) -0.06526(15) 0.46572(11) 0.0673(7) Uani 1 1 d . U . . .
H33 H 0.289998 -0.114451 0.485581 0.081 Uiso 1 1 calc R . . . .
C32 C 0.2143(3) 0.00449(17) 0.48462(9) 0.0616(7) Uani 1 1 d . . . . .
H32 H 0.161897 0.002503 0.517267 0.074 Uiso 1 1 calc R . . . .


_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 O1 1.4411(13) . ?
S1 O2 1.4365(13) . ?
S1 C38 1.7665(16) . ?
S1 C41 1.7637(17) . ?
F1 C44 1.351(2) . ?
N1 C5 1.404(2) . ?
N1 C9 1.410(2) . ?
N1 C16 1.446(2) . ?
C35 C22 1.532(2) . ?
C35 C36 1.396(2) . ?
C35 C40 1.389(2) . ?
C6 C5 1.403(2) . ?
C6 C7 1.527(2) . ?
C6 C1 1.396(2) . ?
C5 C4 1.405(2) . ?
C22 C19 1.534(2) . ?
C22 C23 1.534(2) . ?
C22 C30 1.535(2) . ?
C9 C8 1.402(2) . ?
C9 C10 1.407(2) . ?
C19 C18 1.388(2) . ?
C19 C20 1.397(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(2) . ?
C37 C36 1.384(2) . ?
C38 C39 1.382(2) . ?
C36 H36 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.386(2) . ?
C39 H39 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.391(2) . ?
C16 C17 1.379(2) . ?
C16 C21 1.390(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.363(3) . ?
C46 H46 0.9500 . ?
C46 C41 1.384(2) . ?
C46 C45 1.395(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(2) . ?
C44 C45 1.374(3) . ?
C44 C43 1.370(3) . ?
C17 H17 0.9500 . ?
C21 H21 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.387(2) . ?
C42 C43 1.385(3) . ?
C23 C24 1.379(2) . ?
C23 C28 1.398(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(3) . ?
C30 C29 1.400(3) . ?
C30 C31 1.383(3) . ?
C8 C7 1.526(2) . ?
C8 C13 1.398(2) . ?
C7 C14 1.542(2) . ?
C7 C15 1.545(2) . ?
C45 H45 0.9500 . ?
C28 C29 1.464(3) . ?
C28 C27 1.398(3) . ?
C43 H43 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.393(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(3) . ?
C29 C34 1.389(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(3) . ?
C12 C11 1.374(3) . ?
C13 H13 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.378(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.381(3) . ?
C1 H1 0.9500 . ?
C11 H11 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C26 1.377(3) . ?
C26 H26 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.406(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.384(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.383(4) . ?
C32 H32 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 C38 107.73(8) . . ?
O1 S1 C41 108.70(8) . . ?
O2 S1 O1 119.99(8) . . ?
O2 S1 C38 107.39(8) . . ?
O2 S1 C41 108.01(8) . . ?
C41 S1 C38 103.86(7) . . ?
C5 N1 C9 121.15(13) . . ?
C5 N1 C16 120.16(13) . . ?
C9 N1 C16 117.16(13) . . ?
C36 C35 C22 120.12(14) . . ?
C40 C35 C22 121.24(14) . . ?
C40 C35 C36 118.48(14) . . ?
C5 C6 C7 122.59(15) . . ?
C1 C6 C5 117.72(16) . . ?
C1 C6 C7 119.68(15) . . ?
N1 C5 C4 120.00(15) . . ?
C6 C5 N1 120.58(15) . . ?
C6 C5 C4 119.41(15) . . ?
C35 C22 C19 113.27(13) . . ?
C35 C22 C23 112.53(13) . . ?
C35 C22 C30 106.01(12) . . ?
C19 C22 C30 116.52(13) . . ?
C23 C22 C19 106.93(12) . . ?
C23 C22 C30 101.06(13) . . ?
C8 C9 N1 120.32(15) . . ?
C8 C9 C10 119.98(16) . . ?
C10 C9 N1 119.70(15) . . ?
C18 C19 C22 121.33(14) . . ?
C18 C19 C20 118.20(15) . . ?
C20 C19 C22 119.77(14) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.54(15) . . ?
C37 C38 S1 119.47(12) . . ?
C39 C38 S1 119.62(13) . . ?
C39 C38 C37 120.91(15) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.67(15) . . ?
C37 C36 H36 119.7 . . ?
C35 C40 H40 119.3 . . ?
C39 C40 C35 121.42(15) . . ?
C39 C40 H40 119.3 . . ?
C38 C39 C40 118.96(15) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C19 C18 H18 119.6 . . ?
C19 C18 C17 120.73(15) . . ?
C17 C18 H18 119.6 . . ?
C17 C16 N1 120.44(15) . . ?
C17 C16 C21 119.55(15) . . ?
C21 C16 N1 119.79(15) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 C5 121.15(16) . . ?
C3 C4 H4 119.4 . . ?
C41 C46 H46 120.7 . . ?
C41 C46 C45 118.57(16) . . ?
C45 C46 H46 120.7 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.11(15) . . ?
C21 C20 H20 119.4 . . ?
F1 C44 C45 118.66(16) . . ?
F1 C44 C43 117.99(16) . . ?
C43 C44 C45 123.34(17) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.33(15) . . ?
C16 C17 H17 119.8 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 119.96(16) . . ?
C20 C21 H21 120.0 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C43 C42 C41 119.66(17) . . ?
C46 C41 S1 119.92(13) . . ?
C46 C41 C42 121.63(16) . . ?
C42 C41 S1 118.44(13) . . ?
C24 C23 C22 128.49(15) . . ?
C24 C23 C28 120.72(16) . . ?
C28 C23 C22 110.77(15) . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.03(18) . . ?
C25 C24 H24 120.5 . . ?
C29 C30 C22 110.26(16) . . ?
C31 C30 C22 128.41(17) . . ?
C31 C30 C29 121.05(17) . . ?
C9 C8 C7 122.78(15) . . ?
C13 C8 C9 117.25(16) . . ?
C13 C8 C7 119.96(15) . . ?
C6 C7 C14 109.00(15) . . ?
C6 C7 C15 109.56(14) . . ?
C8 C7 C6 110.85(13) . . ?
C8 C7 C14 109.32(14) . . ?
C8 C7 C15 109.34(15) . . ?
C14 C7 C15 108.74(15) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 C46 118.70(16) . . ?
C44 C45 H45 120.6 . . ?
C23 C28 C29 108.59(16) . . ?
C23 C28 C27 119.65(19) . . ?
C27 C28 C29 131.76(18) . . ?
C44 C43 C42 118.10(16) . . ?
C44 C43 H43 121.0 . . ?
C42 C43 H43 121.0 . . ?
C4 C3 H3 119.7 . . ?
C4 C3 C2 120.52(17) . . ?
C2 C3 H3 119.7 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.78(18) . . ?
C11 C10 H10 119.6 . . ?
C30 C29 C28 109.15(15) . . ?
C34 C29 C30 120.6(2) . . ?
C34 C29 C28 130.3(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.60(17) . . ?
C8 C13 H13 118.8 . . ?
C12 C13 C8 122.45(18) . . ?
C12 C13 H13 118.8 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C3 C2 H2 120.8 . . ?
C1 C2 C3 118.43(17) . . ?
C1 C2 H2 120.8 . . ?
C6 C1 H1 118.6 . . ?
C2 C1 C6 122.76(17) . . ?
C2 C1 H1 118.6 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.88(18) . . ?
C12 C11 H11 120.1 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C28 C27 H27 120.5 . . ?
C26 C27 C28 118.94(19) . . ?
C26 C27 H27 120.5 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.06(19) . . ?
C27 C26 H26 119.5 . . ?
C30 C31 H31 121.1 . . ?
C30 C31 C32 117.8(2) . . ?
C32 C31 H31 121.1 . . ?
C29 C34 H34 120.7 . . ?
C33 C34 C29 118.6(2) . . ?
C33 C34 H34 120.7 . . ?
C34 C33 H33 119.5 . . ?
C32 C33 C34 121.0(2) . . ?
C32 C33 H33 119.5 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(2) . . ?
C33 C32 H32 119.5 . . ?

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
S1 C38 C39 C40 -178.16(13) . . . . ?
F1 C44 C45 C46 -178.20(15) . . . . ?
F1 C44 C43 C42 177.87(15) . . . . ?
O1 S1 C38 C37 -168.96(13) . . . . ?
O1 S1 C38 C39 10.02(16) . . . . ?
O1 S1 C41 C46 -32.01(15) . . . . ?
O1 S1 C41 C42 149.34(13) . . . . ?
O2 S1 C38 C37 -38.42(15) . . . . ?
O2 S1 C38 C39 140.56(14) . . . . ?
O2 S1 C41 C46 -163.68(13) . . . . ?
O2 S1 C41 C42 17.66(16) . . . . ?
N1 C5 C4 C3 178.77(15) . . . . ?
N1 C9 C8 C7 -3.5(2) . . . . ?
N1 C9 C8 C13 177.97(16) . . . . ?
N1 C9 C10 C11 -177.51(17) . . . . ?
N1 C16 C17 C18 172.60(16) . . . . ?
N1 C16 C21 C20 -171.66(15) . . . . ?
C35 C22 C19 C18 -145.29(15) . . . . ?
C35 C22 C19 C20 44.4(2) . . . . ?
C35 C22 C23 C24 -71.0(2) . . . . ?
C35 C22 C23 C28 110.69(15) . . . . ?
C35 C22 C30 C29 -113.78(15) . . . . ?
C35 C22 C30 C31 60.1(2) . . . . ?
C35 C40 C39 C38 -1.7(2) . . . . ?
C6 C5 C4 C3 -0.5(2) . . . . ?
C5 N1 C9 C8 -8.1(2) . . . . ?
C5 N1 C9 C10 171.45(15) . . . . ?
C5 N1 C16 C17 98.82(19) . . . . ?
C5 N1 C16 C21 -86.6(2) . . . . ?
C5 C6 C7 C8 -11.6(2) . . . . ?
C5 C6 C7 C14 108.80(18) . . . . ?
C5 C6 C7 C15 -132.33(17) . . . . ?
C5 C6 C1 C2 0.8(3) . . . . ?
C5 C4 C3 C2 0.7(3) . . . . ?
C22 C35 C36 C37 -175.59(14) . . . . ?
C22 C35 C40 C39 176.77(15) . . . . ?
C22 C19 C18 C17 -166.97(15) . . . . ?
C22 C19 C20 C21 168.11(15) . . . . ?
C22 C23 C24 C25 -179.39(15) . . . . ?
C22 C23 C28 C29 -0.36(18) . . . . ?
C22 C23 C28 C27 179.48(15) . . . . ?
C22 C30 C29 C28 -4.23(19) . . . . ?
C22 C30 C29 C34 174.31(16) . . . . ?
C22 C30 C31 C32 -173.46(18) . . . . ?
C9 N1 C5 C6 8.9(2) . . . . ?
C9 N1 C5 C4 -170.38(15) . . . . ?
C9 N1 C16 C17 -95.11(19) . . . . ?
C9 N1 C16 C21 79.5(2) . . . . ?
C9 C8 C7 C6 12.4(2) . . . . ?
C9 C8 C7 C14 -107.77(18) . . . . ?
C9 C8 C7 C15 133.30(17) . . . . ?
C9 C8 C13 C12 -0.6(3) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C19 C22 C23 C24 54.0(2) . . . . ?
C19 C22 C23 C28 -124.33(14) . . . . ?
C19 C22 C30 C29 119.17(15) . . . . ?
C19 C22 C30 C31 -67.0(2) . . . . ?
C19 C18 C17 C16 -1.3(3) . . . . ?
C19 C20 C21 C16 -0.7(3) . . . . ?
C37 C38 C39 C40 0.8(2) . . . . ?
C38 S1 C41 C46 82.49(15) . . . . ?
C38 S1 C41 C42 -96.17(14) . . . . ?
C38 C37 C36 C35 -0.7(2) . . . . ?
C36 C35 C22 C19 -153.81(14) . . . . ?
C36 C35 C22 C23 -32.4(2) . . . . ?
C36 C35 C22 C30 77.22(18) . . . . ?
C36 C35 C40 C39 1.4(2) . . . . ?
C36 C37 C38 S1 179.36(12) . . . . ?
C36 C37 C38 C39 0.4(2) . . . . ?
C40 C35 C22 C19 30.9(2) . . . . ?
C40 C35 C22 C23 152.35(15) . . . . ?
C40 C35 C22 C30 -98.06(17) . . . . ?
C40 C35 C36 C37 -0.2(2) . . . . ?
C18 C19 C20 C21 -2.5(2) . . . . ?
C16 N1 C5 C6 174.40(15) . . . . ?
C16 N1 C5 C4 -4.9(2) . . . . ?
C16 N1 C9 C8 -173.98(15) . . . . ?
C16 N1 C9 C10 5.5(2) . . . . ?
C4 C3 C2 C1 -0.1(3) . . . . ?
C20 C19 C18 C17 3.4(2) . . . . ?
C17 C16 C21 C20 3.0(3) . . . . ?
C21 C16 C17 C18 -2.0(3) . . . . ?
C41 S1 C38 C37 75.85(14) . . . . ?
C41 S1 C38 C39 -105.17(14) . . . . ?
C41 C46 C45 C44 -0.1(3) . . . . ?
C41 C42 C43 C44 0.7(3) . . . . ?
C23 C22 C19 C18 90.18(18) . . . . ?
C23 C22 C19 C20 -80.09(18) . . . . ?
C23 C22 C30 C29 3.76(17) . . . . ?
C23 C22 C30 C31 177.63(17) . . . . ?
C23 C24 C25 C26 0.8(3) . . . . ?
C23 C28 C29 C30 2.87(19) . . . . ?
C23 C28 C29 C34 -175.47(19) . . . . ?
C23 C28 C27 C26 -0.4(3) . . . . ?
C24 C23 C28 C29 -178.84(15) . . . . ?
C24 C23 C28 C27 1.0(2) . . . . ?
C24 C25 C26 C27 -0.2(3) . . . . ?
C30 C22 C19 C18 -21.9(2) . . . . ?
C30 C22 C19 C20 167.82(15) . . . . ?
C30 C22 C23 C24 176.35(16) . . . . ?
C30 C22 C23 C28 -1.98(16) . . . . ?
C30 C29 C34 C33 0.3(3) . . . . ?
C30 C31 C32 C33 0.2(3) . . . . ?
C8 C9 C10 C11 2.0(3) . . . . ?
C7 C6 C5 N1 1.8(2) . . . . ?
C7 C6 C5 C4 -178.95(15) . . . . ?
C7 C6 C1 C2 179.60(17) . . . . ?
C7 C8 C13 C12 -179.19(17) . . . . ?
C45 C46 C41 S1 -178.81(13) . . . . ?
C45 C46 C41 C42 -0.2(2) . . . . ?
C45 C44 C43 C42 -1.0(3) . . . . ?
C28 C23 C24 C25 -1.2(2) . . . . ?
C28 C29 C34 C33 178.48(19) . . . . ?
C28 C27 C26 C25 0.0(3) . . . . ?
C43 C44 C45 C46 0.7(3) . . . . ?
C43 C42 C41 S1 178.49(13) . . . . ?
C43 C42 C41 C46 -0.1(3) . . . . ?
C3 C2 C1 C6 -0.7(3) . . . . ?
C10 C9 C8 C7 177.03(16) . . . . ?
C10 C9 C8 C13 -1.5(2) . . . . ?
C29 C30 C31 C32 -0.2(3) . . . . ?
C29 C28 C27 C26 179.40(18) . . . . ?
C29 C34 C33 C32 -0.2(3) . . . . ?
C13 C8 C7 C6 -169.05(15) . . . . ?
C13 C8 C7 C14 70.8(2) . . . . ?
C13 C8 C7 C15 -48.2(2) . . . . ?
C13 C12 C11 C10 -1.8(3) . . . . ?
C1 C6 C5 N1 -179.49(15) . . . . ?
C1 C6 C5 C4 -0.2(2) . . . . ?
C1 C6 C7 C8 169.72(15) . . . . ?
C1 C6 C7 C14 -69.9(2) . . . . ?
C1 C6 C7 C15 49.0(2) . . . . ?
C11 C12 C13 C8 2.3(3) . . . . ?
C27 C28 C29 C30 -176.94(18) . . . . ?
C27 C28 C29 C34 4.7(3) . . . . ?
C31 C30 C29 C28 -178.63(16) . . . . ?
C31 C30 C29 C34 -0.1(3) . . . . ?
C34 C33 C32 C31 0.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_210401_zcy_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2164968'
loop_
_audit_author_name
_audit_author_address
'Ling Yu'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2022-04-07 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;
_audit_creation_date             2021-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H28 F N O3 S'
_chemical_formula_sum            'C43 H28 F N O3 S'
_chemical_formula_weight         657.72
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.6223(4)
_cell_length_b                   22.3952(8)
_cell_length_c                   13.1540(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.8440(10)
_cell_angle_gamma                90
_cell_volume                     3350.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1142 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.9453.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            51990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.111
_diffrn_reflns_theta_min         2.008
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'zju Bruker D8 Venture Ims3.0'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5677
_reflns_number_total             7398
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0655P)²+1.4925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1356
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15),
 C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36),
 C40(H40), C41(H41), C42(H42), C43(H43)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.13945(4) 0.72484(2) 0.01598(3) 0.03642(13) Uani 1 1 d . . . . .
F1 F -0.0552(2) 0.95886(8) 0.07025(18) 0.1144(8) Uani 1 1 d . . . . .
O1 O 0.06118(12) 0.68078(7) 0.04308(12) 0.0540(4) Uani 1 1 d . . . . .
O2 O 0.16865(13) 0.72322(7) -0.08494(10) 0.0486(4) Uani 1 1 d . . . . .
O3 O 0.51036(13) 0.48283(6) 0.85427(11) 0.0485(4) Uani 1 1 d . . . . .
N1 N 0.53025(14) 0.55797(7) 0.68790(11) 0.0361(3) Uani 1 1 d . . . . .
C1 C -0.01564(18) 0.79980(11) 0.07880(18) 0.0504(5) Uani 1 1 d . . . . .
H1 H -0.049329 0.764918 0.101695 0.061 Uiso 1 1 calc R . . . .
C2 C -0.0618(2) 0.85528(13) 0.0914(2) 0.0675(7) Uani 1 1 d . . . . .
H2 H -0.127934 0.859470 0.123011 0.081 Uiso 1 1 calc R . . . .
C3 C -0.0104(2) 0.90405(12) 0.0576(2) 0.0685(7) Uani 1 1 d . . . . .
C4 C 0.0858(2) 0.90124(10) 0.0112(2) 0.0588(6) Uani 1 1 d . . . . .
H4 H 0.119529 0.936361 -0.010752 0.071 Uiso 1 1 calc R . . . .
C5 C 0.13109(18) 0.84558(9) -0.00190(16) 0.0425(4) Uani 1 1 d . . . . .
H5 H 0.196640 0.841573 -0.034234 0.051 Uiso 1 1 calc R . . . .
C6 C 0.08039(15) 0.79561(8) 0.03233(14) 0.0345(4) Uani 1 1 d . . . . .
C7 C 0.27196(15) 0.72188(8) 0.11020(13) 0.0309(4) Uani 1 1 d . . . . .
C8 C 0.37670(16) 0.71209(9) 0.07873(14) 0.0383(4) Uani 1 1 d . . . . .
H8 H 0.378239 0.709997 0.006888 0.046 Uiso 1 1 calc R . . . .
C9 C 0.48009(16) 0.70530(9) 0.15313(14) 0.0369(4) Uani 1 1 d . . . . .
H9 H 0.552068 0.697850 0.131826 0.044 Uiso 1 1 calc R . . . .
C10 C 0.47862(14) 0.70937(7) 0.25831(13) 0.0295(4) Uani 1 1 d . . . . .
C11 C 0.37194(15) 0.72050(8) 0.28759(13) 0.0310(4) Uani 1 1 d . . . . .
H11 H 0.370332 0.724231 0.359222 0.037 Uiso 1 1 calc R . . . .
C12 C 0.26826(15) 0.72624(8) 0.21444(14) 0.0314(4) Uani 1 1 d . . . . .
H12 H 0.195886 0.733057 0.235442 0.038 Uiso 1 1 calc R . . . .
C13 C 0.59189(14) 0.70402(8) 0.34224(13) 0.0302(4) Uani 1 1 d . . . . .
C14 C 0.64196(16) 0.76662(8) 0.37090(13) 0.0345(4) Uani 1 1 d . . . . .
C15 C 0.58929(18) 0.81515(9) 0.40739(15) 0.0412(4) Uani 1 1 d . . . . .
H15 H 0.510398 0.812847 0.416448 0.049 Uiso 1 1 calc R . . . .
C16 C 0.6542(2) 0.86774(10) 0.43077(17) 0.0545(6) Uani 1 1 d . . . . .
H16 H 0.619646 0.901056 0.457816 0.065 Uiso 1 1 calc R . . . .
C17 C 0.7678(2) 0.87186(11) 0.41502(19) 0.0636(7) Uani 1 1 d . . . . .
H17 H 0.810362 0.908004 0.431148 0.076 Uiso 1 1 calc R . . . .
C18 C 0.81991(19) 0.82428(12) 0.37630(18) 0.0576(7) Uani 1 1 d . . . . .
H18 H 0.897763 0.827505 0.364844 0.069 Uiso 1 1 calc R . . . .
C19 C 0.75695(16) 0.77115(10) 0.35403(15) 0.0424(5) Uani 1 1 d . . . . .
C20 C 0.78917(16) 0.71463(10) 0.31180(14) 0.0433(5) Uani 1 1 d . . . . .
C21 C 0.69456(16) 0.67480(9) 0.30299(13) 0.0374(4) Uani 1 1 d . . . . .
C22 C 0.70312(18) 0.61766(11) 0.26667(16) 0.0485(5) Uani 1 1 d . . . . .
H22 H 0.639647 0.590364 0.261737 0.058 Uiso 1 1 calc R . . . .
C23 C 0.8075(2) 0.60071(14) 0.23715(19) 0.0665(7) Uani 1 1 d . . . . .
H23 H 0.814808 0.561538 0.211476 0.080 Uiso 1 1 calc R . . . .
C24 C 0.8997(2) 0.64024(16) 0.2450(2) 0.0716(8) Uani 1 1 d . . . . .
H24 H 0.969595 0.627932 0.224125 0.086 Uiso 1 1 calc R . . . .
C25 C 0.89253(18) 0.69706(14) 0.28228(18) 0.0603(7) Uani 1 1 d . . . . .
H25 H 0.956838 0.723892 0.287875 0.072 Uiso 1 1 calc R . . . .
C26 C 0.56996(14) 0.66807(7) 0.43589(12) 0.0283(3) Uani 1 1 d . . . . .
C27 C 0.62544(15) 0.68250(8) 0.53683(13) 0.0322(4) Uani 1 1 d . . . . .
H27 H 0.673762 0.717035 0.549060 0.039 Uiso 1 1 calc R . . . .
C28 C 0.61114(16) 0.64704(8) 0.62020(13) 0.0340(4) Uani 1 1 d . . . . .
H28 H 0.649164 0.657619 0.688822 0.041 Uiso 1 1 calc R . . . .
C29 C 0.54185(15) 0.59653(8) 0.60340(13) 0.0320(4) Uani 1 1 d . . . . .
C30 C 0.48409(16) 0.58201(8) 0.50326(14) 0.0350(4) Uani 1 1 d . . . . .
H30 H 0.435028 0.547725 0.491512 0.042 Uiso 1 1 calc R . . . .
C31 C 0.49807(16) 0.61755(8) 0.42066(13) 0.0345(4) Uani 1 1 d . . . . .
H31 H 0.458092 0.607406 0.352398 0.041 Uiso 1 1 calc R . . . .
C32 C 0.62162(16) 0.51837(7) 0.72876(13) 0.0321(4) Uani 1 1 d . . . . .
C33 C 0.72267(18) 0.51291(9) 0.68932(15) 0.0411(4) Uani 1 1 d . . . . .
H33 H 0.732563 0.537100 0.632411 0.049 Uiso 1 1 calc R . . . .
C34 C 0.8102(2) 0.47230(11) 0.73217(18) 0.0555(6) Uani 1 1 d . . . . .
H34 H 0.879425 0.469211 0.704699 0.067 Uiso 1 1 calc R . . . .
C35 C 0.7965(2) 0.43661(11) 0.81423(18) 0.0581(6) Uani 1 1 d . . . . .
H35 H 0.856225 0.408965 0.843386 0.070 Uiso 1 1 calc R . . . .
C36 C 0.6956(2) 0.44125(9) 0.85391(16) 0.0471(5) Uani 1 1 d . . . . .
H36 H 0.685514 0.416539 0.910132 0.057 Uiso 1 1 calc R . . . .
C37 C 0.60974(17) 0.48168(8) 0.81191(14) 0.0359(4) Uani 1 1 d . . . . .
C38 C 0.43136(18) 0.52920(8) 0.82468(14) 0.0384(4) Uani 1 1 d . . . . .
C39 C 0.43923(16) 0.56675(8) 0.74175(13) 0.0335(4) Uani 1 1 d . . . . .
C40 C 0.35604(17) 0.61184(9) 0.71716(15) 0.0406(4) Uani 1 1 d . . . . .
H40 H 0.359973 0.638483 0.661777 0.049 Uiso 1 1 calc R . . . .
C41 C 0.2675(2) 0.61840(10) 0.77246(17) 0.0480(5) Uani 1 1 d . . . . .
H41 H 0.210570 0.649072 0.753897 0.058 Uiso 1 1 calc R . . . .
C42 C 0.2610(2) 0.58077(10) 0.85437(18) 0.0537(6) Uani 1 1 d . . . . .
H42 H 0.200183 0.585470 0.892202 0.064 Uiso 1 1 calc R . . . .
C43 C 0.3443(2) 0.53607(10) 0.88065(17) 0.0492(5) Uani 1 1 d . . . . .
H43 H 0.341371 0.510182 0.937272 0.059 Uiso 1 1 calc R . . . .


_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 O1 1.4358(15) . ?
S1 O2 1.4366(15) . ?
S1 C6 1.7578(19) . ?
S1 C7 1.7689(17) . ?
F1 C3 1.357(3) . ?
O3 C37 1.382(2) . ?
O3 C38 1.388(2) . ?
N1 C29 1.436(2) . ?
N1 C32 1.403(2) . ?
N1 C39 1.403(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.377(3) . ?
C1 C6 1.381(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.363(4) . ?
C3 C4 1.380(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(3) . ?
C7 C8 1.381(3) . ?
C7 C12 1.384(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(2) . ?
C10 C11 1.394(2) . ?
C10 C13 1.539(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.535(2) . ?
C13 C21 1.540(3) . ?
C13 C26 1.536(2) . ?
C14 C15 1.381(3) . ?
C14 C19 1.403(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(3) . ?
C19 C20 1.462(3) . ?
C20 C21 1.402(3) . ?
C20 C25 1.393(3) . ?
C21 C22 1.377(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.400(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(2) . ?
C26 C31 1.396(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(3) . ?
C29 C30 1.389(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(3) . ?
C32 C37 1.397(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(3) . ?
C38 C39 1.395(2) . ?
C38 C43 1.376(3) . ?
C39 C40 1.390(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(3) . ?
C43 H43 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 119.60(10) . . ?
O1 S1 C6 107.82(9) . . ?
O1 S1 C7 107.76(8) . . ?
O2 S1 C6 107.95(8) . . ?
O2 S1 C7 108.04(9) . . ?
C6 S1 C7 104.70(8) . . ?
C37 O3 C38 117.41(14) . . ?
C32 N1 C29 119.53(15) . . ?
C39 N1 C29 120.48(14) . . ?
C39 N1 C32 119.02(14) . . ?
C2 C1 H1 120.5 . . ?
C2 C1 C6 119.0(2) . . ?
C6 C1 H1 120.5 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 H2 120.8 . . ?
F1 C3 C2 118.6(2) . . ?
F1 C3 C4 117.5(2) . . ?
C2 C3 C4 123.9(2) . . ?
C3 C4 H4 121.3 . . ?
C5 C4 C3 117.5(2) . . ?
C5 C4 H4 121.3 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.49(19) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 S1 119.12(16) . . ?
C1 C6 C5 121.75(19) . . ?
C5 C6 S1 119.13(14) . . ?
C8 C7 S1 119.34(13) . . ?
C8 C7 C12 121.10(16) . . ?
C12 C7 S1 119.47(13) . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.52(17) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.46(17) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 118.68(15) . . ?
C9 C10 C13 121.69(15) . . ?
C11 C10 C13 119.60(15) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.40(16) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 C11 118.82(16) . . ?
C7 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C10 C13 C21 113.58(14) . . ?
C14 C13 C10 109.29(14) . . ?
C14 C13 C21 100.93(14) . . ?
C14 C13 C26 113.50(14) . . ?
C26 C13 C10 110.96(13) . . ?
C26 C13 C21 108.28(14) . . ?
C15 C14 C13 129.16(17) . . ?
C15 C14 C19 120.18(18) . . ?
C19 C14 C13 110.66(17) . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(2) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(2) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.1(2) . . ?
C19 C18 H18 120.5 . . ?
C14 C19 C20 108.92(17) . . ?
C18 C19 C14 120.3(2) . . ?
C18 C19 C20 130.8(2) . . ?
C21 C20 C19 108.94(17) . . ?
C25 C20 C19 130.8(2) . . ?
C25 C20 C21 120.3(2) . . ?
C20 C21 C13 110.52(17) . . ?
C22 C21 C13 128.86(18) . . ?
C22 C21 C20 120.58(19) . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.5(2) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.3(2) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 H25 120.6 . . ?
C24 C25 C20 118.7(2) . . ?
C24 C25 H25 120.6 . . ?
C27 C26 C13 121.56(15) . . ?
C27 C26 C31 118.17(15) . . ?
C31 C26 C13 120.17(15) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.88(16) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.12(16) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 N1 120.90(15) . . ?
C28 C29 C30 119.77(16) . . ?
C30 C29 N1 119.32(16) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 119.91(16) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 119.4 . . ?
C30 C31 C26 121.13(16) . . ?
C30 C31 H31 119.4 . . ?
C33 C32 N1 123.12(16) . . ?
C33 C32 C37 118.00(16) . . ?
C37 C32 N1 118.88(16) . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.74(18) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.68(19) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.96(18) . . ?
C37 C36 H36 120.0 . . ?
O3 C37 C32 121.99(16) . . ?
C36 C37 O3 116.58(16) . . ?
C36 C37 C32 121.40(18) . . ?
O3 C38 C39 121.64(17) . . ?
C43 C38 O3 116.74(17) . . ?
C43 C38 C39 121.62(18) . . ?
C38 C39 N1 119.19(16) . . ?
C40 C39 N1 123.04(16) . . ?
C40 C39 C38 117.77(17) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.77(18) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.67(19) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.2(2) . . ?
C43 C42 H42 120.4 . . ?
C38 C43 C42 119.99(19) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
