# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

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

data_230614lu_lgpz021599_47_0m
_database_code_depnum_ccdc_archive 'CCDC 2277927'
loop_
_audit_author_name
_audit_author_address
'Yamin Zhang'
;Lanzhou University
China
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;
_audit_creation_date             2023-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        LSO4T-2F
_chemical_formula_moiety         'C82 H78 F4 N4 O6 S4'
_chemical_formula_sum            'C82 H78 F4 N4 O6 S4'
_chemical_formula_weight         1419.72
_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 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3494(2)
_cell_length_b                   19.2273(5)
_cell_length_c                   20.6995(6)
_cell_angle_alpha                63.4650(10)
_cell_angle_beta                 81.3270(10)
_cell_angle_gamma                81.9660(10)
_cell_volume                     2578.31(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.94
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0978 before and 0.0489 after correction.
The Ratio of minimum to maximum transmission is 0.8840.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.914
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31526
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.028
_diffrn_reflns_theta_min         3.783
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7200
_reflns_number_total             9405
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         9405
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0918
_refine_ls_restrained_S_all      1.108
_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)+(0.1237P)²+8.3282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2703
_refine_ls_wR_factor_ref         0.2832
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18A_$1-C17A_$1
 1.5 with sigma of 0.01
 C17A-C18A = C19A-C18A = C19-C18 = C17-C18 = C17-C16 = C17A-C16 = C17A-C20 =
 C17-C20 = C21-C20 = C22-C21 = C22-C23
 1.5 with sigma of 0.01
 C17A-C21
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C20 \\sim C23 \\sim C21 \\sim C18 \\sim C17 \\sim C22 \\sim C18A \\sim C17A
\\sim C19 \\sim C19A \\sim C16: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Others
 Sof(H16C)=Sof(H16D)=Sof(H20C)=Sof(H20D)=Sof(C18A)=Sof(H18C)=Sof(H18D)=
 Sof(C17A)=Sof(H17A)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(H16A)=Sof(H16B)=Sof(H20A)=Sof(H20B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C17)=
 Sof(H17)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C17(H17), C17A(H17A)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C16(H16C,H16D), C36(H36A,H36B), C39(H39A,H39B), C40(H40A,
 H40B), C37(H37A,H37B), C20(H20A,H20B), C20(H20C,H20D), C21(H21A,H21B),
 C18(H18A,H18B), C22(H22A,H22B), C18A(H18C,H18D)
5.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C13(H13), C24(H24), C34(H34), C32(H32), C1(H1), C33(H33), C4(H4)
5.d Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C38(H38A,H38B,H38C), C23(H23A,H23B,H23C), C19(H19A,H19B,
 H19C), C19A(H19D,H19E,H19F)
;
_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 0.03755(14) 0.89552(6) 0.60282(5) 0.0275(3) Uani 1 1 d . . . . .
S2 S 0.28087(15) 0.66838(6) 0.62258(5) 0.0302(3) Uani 1 1 d . . . . .
O2 O -0.1447(4) 0.89897(19) 0.38971(17) 0.0381(7) Uani 1 1 d . . . . .
O1 O 0.3845(4) 1.00346(19) 0.39443(17) 0.0407(8) Uani 1 1 d . . . . .
F2 F 0.7851(5) 0.3158(2) 0.5348(2) 0.0701(10) Uani 1 1 d . . . . .
O3 O 0.4633(5) 0.55407(19) 0.58733(18) 0.0453(8) Uani 1 1 d . . . . .
F1 F 0.7858(5) 0.20171(19) 0.6682(2) 0.0720(11) Uani 1 1 d . . . . .
C35 C 0.2673(7) 1.0003(3) 0.3505(2) 0.0339(10) Uani 1 1 d . . . . .
C30 C 0.1166(6) 0.9567(2) 0.3881(2) 0.0299(9) Uani 1 1 d . . . . .
C29 C 0.0319(6) 0.9590(2) 0.5115(2) 0.0261(8) Uani 1 1 d . . . . .
C28 C 0.0935(6) 0.9197(2) 0.4688(2) 0.0261(8) Uani 1 1 d . . . . .
C26 C 0.1181(6) 0.8169(2) 0.5837(2) 0.0271(8) Uani 1 1 d . . . . .
C15 C 0.1760(6) 0.6396(2) 0.7569(2) 0.0319(9) Uani 1 1 d . . . . .
C27 C 0.1395(6) 0.8401(2) 0.5099(2) 0.0298(9) Uani 1 1 d . . . . .
H27 H 0.181819 0.805149 0.488784 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3353(6) 0.5239(2) 0.7448(2) 0.0307(9) Uani 1 1 d . . . . .
H13 H 0.312088 0.499145 0.796156 0.037 Uiso 1 1 calc R U . . .
C24 C 0.1135(6) 0.7177(2) 0.7148(2) 0.0321(9) Uani 1 1 d . . . . .
H24 H 0.047720 0.750648 0.735038 0.038 Uiso 1 1 calc R U . . .
C31 C -0.0053(6) 0.9448(2) 0.3492(2) 0.0323(9) Uani 1 1 d . . . . .
C14 C 0.2684(6) 0.6035(2) 0.7144(2) 0.0300(9) Uani 1 1 d . . . . .
C8 C 0.4267(6) 0.4740(3) 0.7166(3) 0.0350(10) Uani 1 1 d . . . . .
C25 C 0.1573(6) 0.7414(2) 0.6414(2) 0.0275(9) Uani 1 1 d . . . . .
C9 C 0.4822(6) 0.4912(3) 0.6398(3) 0.0350(10) Uani 1 1 d . . . . .
C34 C 0.2886(8) 1.0355(3) 0.2750(3) 0.0443(12) Uani 1 1 d . . . . .
H34 H 0.387939 1.066992 0.249174 0.053 Uiso 1 1 calc R U . . .
C6 C 0.5627(6) 0.3574(3) 0.7084(3) 0.0363(10) Uani 1 1 d . . . . .
C7 C 0.4773(6) 0.3914(2) 0.7601(3) 0.0341(10) Uani 1 1 d . . . . .
C32 C 0.0176(8) 0.9800(3) 0.2733(3) 0.0438(12) Uani 1 1 d . . . . .
H32 H -0.066963 0.973384 0.246372 0.053 Uiso 1 1 calc R U . . .
C16 C 0.1414(7) 0.6017(3) 0.8392(2) 0.0403(11) Uani 1 1 d D U . . .
H16A H 0.214653 0.550608 0.858772 0.048 Uiso 0.537(9) 1 calc R U P A 1
H16B H 0.009212 0.592008 0.853464 0.048 Uiso 0.537(9) 1 calc R U P A 1
H16C H 0.106980 0.547962 0.855409 0.048 Uiso 0.463(9) 1 calc R U P A 2
H16D H 0.034759 0.630989 0.853757 0.048 Uiso 0.463(9) 1 calc R U P A 2
C5 C 0.5633(6) 0.4184(3) 0.6378(3) 0.0359(10) Uani 1 1 d . . . . .
C10 C 0.4587(8) 0.3489(3) 0.8337(3) 0.0450(12) Uani 1 1 d . . . . .
C36 C -0.2574(7) 0.8758(3) 0.3531(3) 0.0444(12) Uani 1 1 d . . . . .
H36A H -0.179260 0.851140 0.324479 0.053 Uiso 1 1 calc R U . . .
H36B H -0.330470 0.921801 0.319793 0.053 Uiso 1 1 calc R U . . .
C39 C 0.5343(7) 1.0539(3) 0.3635(3) 0.0452(12) Uani 1 1 d . . . . .
H39A H 0.587021 1.053313 0.316855 0.054 Uiso 1 1 calc R U . . .
H39B H 0.632898 1.033542 0.396722 0.054 Uiso 1 1 calc R U . . .
C2 C 0.7097(8) 0.2723(3) 0.6601(3) 0.0501(13) Uani 1 1 d . . . . .
C1 C 0.6370(7) 0.2838(3) 0.7190(3) 0.0462(12) Uani 1 1 d . . . . .
H1 H 0.637364 0.242085 0.766372 0.055 Uiso 1 1 calc R U . . .
C3 C 0.7091(7) 0.3322(3) 0.5899(3) 0.0464(12) Uani 1 1 d . . . . .
C33 C 0.1634(9) 1.0238(3) 0.2387(3) 0.0495(13) Uani 1 1 d . . . . .
H33 H 0.179052 1.047366 0.187194 0.059 Uiso 1 1 calc R U . . .
C4 C 0.6357(8) 0.4057(3) 0.5777(3) 0.0460(12) Uani 1 1 d . . . . .
H4 H 0.634370 0.446659 0.529940 0.055 Uiso 1 1 calc R U . . .
C40 C 0.4728(8) 1.1358(3) 0.3510(3) 0.0501(13) Uani 1 1 d . . . . .
H40A H 0.366043 1.154330 0.321851 0.060 Uiso 1 1 calc R U . . .
H40B H 0.574030 1.169506 0.322764 0.060 Uiso 1 1 calc R U . . .
C12 C 0.5031(9) 0.2660(3) 0.8679(3) 0.0539(14) Uani 1 1 d . . . . .
C37 C -0.3834(8) 0.8188(4) 0.4102(3) 0.0569(14) Uani 1 1 d . . . . .
H37A H -0.453550 0.843402 0.440490 0.068 Uiso 1 1 calc R U . . .
H37B H -0.473399 0.806920 0.386226 0.068 Uiso 1 1 calc R U . . .
N2 N 0.5339(10) 0.2005(3) 0.8992(3) 0.0859(19) Uani 1 1 d . . . . .
C20 C 0.3891(9) 0.6692(4) 0.8537(3) 0.0661(15) Uani 1 1 d D U . . .
H20A H 0.459109 0.620115 0.856759 0.079 Uiso 0.537(9) 1 calc R U P A 1
H20B H 0.399733 0.706466 0.801627 0.079 Uiso 0.537(9) 1 calc R U P A 1
H20C H 0.471380 0.672301 0.810093 0.079 Uiso 0.463(9) 1 calc R U P A 2
H20D H 0.286761 0.709962 0.835199 0.079 Uiso 0.463(9) 1 calc R U P A 2
C11 C 0.3950(9) 0.3802(3) 0.8830(3) 0.0589(16) Uani 1 1 d . . . . .
N1 N 0.3475(11) 0.4018(4) 0.9270(3) 0.093(2) Uani 1 1 d . . . . .
C41 C 0.4176(9) 1.1439(4) 0.4220(4) 0.0610(16) Uani 1 1 d . . . . .
H41A H 0.373162 1.198103 0.410948 0.092 Uiso 1 1 calc R U . . .
H41B H 0.525099 1.128928 0.449696 0.092 Uiso 1 1 calc R U . . .
H41C H 0.319378 1.109728 0.450780 0.092 Uiso 1 1 calc R U . . .
C38 C -0.2835(11) 0.7440(4) 0.4585(4) 0.075(2) Uani 1 1 d . . . . .
H38A H -0.226698 0.715933 0.429995 0.113 Uiso 1 1 calc R U . . .
H38B H -0.371101 0.711647 0.497523 0.113 Uiso 1 1 calc R U . . .
H38C H -0.187250 0.755492 0.479513 0.113 Uiso 1 1 calc R U . . .
C23 C 0.7396(13) 0.7714(5) 0.8975(4) 0.094(3) Uani 1 1 d D U . . .
H23A H 0.869455 0.778696 0.878435 0.141 Uiso 1 1 calc R U . . .
H23B H 0.732071 0.735691 0.949382 0.141 Uiso 1 1 calc R U . . .
H23C H 0.673999 0.821821 0.890724 0.141 Uiso 1 1 calc R U . . .
C21 C 0.4901(12) 0.6981(6) 0.8875(4) 0.096(2) Uani 1 1 d D U . . .
H21A H 0.521305 0.652761 0.933210 0.115 Uiso 1 1 calc R U . . .
H21B H 0.400430 0.733323 0.902051 0.115 Uiso 1 1 calc R U . . .
C18 C 0.1271(18) 0.6213(6) 0.9524(5) 0.056(3) Uani 0.537(9) 1 d D U P A 1
H18A H -0.007435 0.616511 0.958361 0.068 Uiso 0.537(9) 1 calc R U P A 1
H18B H 0.145982 0.660763 0.968655 0.068 Uiso 0.537(9) 1 calc R U P A 1
C17 C 0.1924(11) 0.6519(5) 0.8725(4) 0.0448(19) Uani 0.537(9) 1 d D U P A 1
H17 H 0.119998 0.703316 0.848682 0.054 Uiso 0.537(9) 1 calc R U P A 1
C22 C 0.6546(15) 0.7383(7) 0.8586(5) 0.125(3) Uani 1 1 d D U . . .
H22A H 0.629355 0.781719 0.810953 0.150 Uiso 1 1 calc R U . . .
H22B H 0.750450 0.701748 0.848596 0.150 Uiso 1 1 calc R U . . .
C18A C 0.2635(18) 0.5561(7) 0.9598(5) 0.055(3) Uani 0.463(9) 1 d D U P A 2
H18C H 0.375618 0.550823 0.983385 0.066 Uiso 0.463(9) 1 calc R U P A 2
H18D H 0.229729 0.502940 0.973105 0.066 Uiso 0.463(9) 1 calc R U P A 2
C17A C 0.3058(13) 0.5977(5) 0.8789(4) 0.046(2) Uani 0.463(9) 1 d D U P A 2
H17A H 0.403200 0.562450 0.866605 0.055 Uiso 0.463(9) 1 calc R U P A 2
C19 C 0.218(2) 0.5438(6) 1.0023(6) 0.066(3) Uani 0.537(9) 1 d D U P A 1
H19A H 0.352579 0.546168 0.994837 0.099 Uiso 0.537(9) 1 calc R U P A 1
H19B H 0.186664 0.502494 0.991468 0.099 Uiso 0.537(9) 1 calc R U P A 1
H19C H 0.174633 0.532516 1.052826 0.099 Uiso 0.537(9) 1 calc R U P A 1
C19A C 0.108(2) 0.5985(9) 0.9879(8) 0.071(4) Uani 0.463(9) 1 d D U P A 2
H19D H 0.000813 0.608784 0.961057 0.107 Uiso 0.463(9) 1 calc R U P A 2
H19E H 0.147844 0.648082 0.981280 0.107 Uiso 0.463(9) 1 calc R U P A 2
H19F H 0.074627 0.566375 1.039615 0.107 Uiso 0.463(9) 1 calc R U P A 2


_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 C29 1.735(4) . ?
S1 C26 1.734(4) . ?
S2 C14 1.743(4) . ?
S2 C25 1.724(4) . ?
O2 C31 1.365(5) . ?
O2 C36 1.432(6) . ?
O1 C35 1.368(6) . ?
O1 C39 1.447(6) . ?
F2 C3 1.339(6) . ?
O3 C9 1.218(6) . ?
F1 C2 1.340(6) . ?
C35 C30 1.397(6) . ?
C35 C34 1.390(7) . ?
C30 C28 1.486(6) . ?
C30 C31 1.394(6) . ?
C29 C29 1.458(8) 2_576 ?
C29 C28 1.392(6) . ?
C28 C27 1.400(6) . ?
C26 C27 1.377(6) . ?
C26 C25 1.433(6) . ?
C15 C24 1.408(6) . ?
C15 C14 1.396(6) . ?
C15 C16 1.520(6) . ?
C27 H27 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.415(6) . ?
C13 C8 1.384(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(6) . ?
C31 C32 1.399(7) . ?
C8 C9 1.476(7) . ?
C8 C7 1.459(6) . ?
C9 C5 1.460(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.371(8) . ?
C6 C7 1.508(7) . ?
C6 C5 1.408(7) . ?
C6 C1 1.375(7) . ?
C7 C10 1.365(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.361(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.524(7) . ?
C16 C17A 1.536(8) . ?
C5 C4 1.386(7) . ?
C10 C12 1.437(7) . ?
C10 C11 1.398(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.500(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.491(7) . ?
C2 C1 1.354(8) . ?
C2 C3 1.393(8) . ?
C1 H1 0.9500 . ?
C3 C4 1.365(7) . ?
C33 H33 0.9500 . ?
C4 H4 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.534(8) . ?
C12 N2 1.137(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.500(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.404(7) . ?
C20 C17 1.484(8) . ?
C20 C17A 1.426(7) . ?
C11 N1 1.150(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C22 1.472(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.430(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.510(8) . ?
C18 C19 1.514(9) . ?
C17 H17 1.0000 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C17A 1.504(7) . ?
C18A C19A 1.507(9) . ?
C17A H17A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?

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
C26 S1 C29 92.23(19) . . ?
C25 S2 C14 91.5(2) . . ?
C31 O2 C36 117.9(4) . . ?
C35 O1 C39 120.2(4) . . ?
O1 C35 C30 114.0(4) . . ?
O1 C35 C34 125.7(4) . . ?
C34 C35 C30 120.3(4) . . ?
C35 C30 C28 120.1(4) . . ?
C31 C30 C35 119.1(4) . . ?
C31 C30 C28 120.6(4) . . ?
C29 C29 S1 120.9(4) 2_576 . ?
C28 C29 S1 110.5(3) . . ?
C28 C29 C29 128.6(5) . 2_576 ?
C29 C28 C30 125.1(4) . . ?
C29 C28 C27 112.7(4) . . ?
C27 C28 C30 122.1(4) . . ?
C27 C26 S1 110.4(3) . . ?
C27 C26 C25 129.3(4) . . ?
C25 C26 S1 120.2(3) . . ?
C24 C15 C16 121.8(4) . . ?
C14 C15 C24 112.3(4) . . ?
C14 C15 C16 125.8(4) . . ?
C28 C27 H27 123.0 . . ?
C26 C27 C28 114.1(4) . . ?
C26 C27 H27 123.0 . . ?
C14 C13 H13 112.7 . . ?
C8 C13 H13 112.7 . . ?
C8 C13 C14 134.5(4) . . ?
C15 C24 H24 123.3 . . ?
C25 C24 C15 113.3(4) . . ?
C25 C24 H24 123.3 . . ?
O2 C31 C30 115.8(4) . . ?
O2 C31 C32 124.0(4) . . ?
C30 C31 C32 120.1(4) . . ?
C15 C14 S2 111.0(3) . . ?
C15 C14 C13 122.3(4) . . ?
C13 C14 S2 126.7(3) . . ?
C13 C8 C9 128.1(4) . . ?
C13 C8 C7 124.3(4) . . ?
C7 C8 C9 107.6(4) . . ?
C26 C25 S2 120.2(3) . . ?
C24 C25 S2 111.9(3) . . ?
C24 C25 C26 127.9(4) . . ?
O3 C9 C8 126.9(4) . . ?
O3 C9 C5 125.9(4) . . ?
C5 C9 C8 107.2(4) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 C35 118.7(5) . . ?
C33 C34 H34 120.7 . . ?
C5 C6 C7 107.2(4) . . ?
C1 C6 C7 132.7(5) . . ?
C1 C6 C5 120.0(5) . . ?
C8 C7 C6 107.4(4) . . ?
C10 C7 C8 129.4(4) . . ?
C10 C7 C6 123.2(4) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.7(5) . . ?
C33 C32 H32 120.6 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C15 C16 H16C 108.6 . . ?
C15 C16 H16D 108.6 . . ?
C15 C16 C17 112.4(5) . . ?
C15 C16 C17A 114.8(5) . . ?
H16A C16 H16B 107.9 . . ?
H16C C16 H16D 107.5 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C17A C16 H16C 108.6 . . ?
C17A C16 H16D 108.6 . . ?
C6 C5 C9 110.5(4) . . ?
C4 C5 C9 128.2(4) . . ?
C4 C5 C6 121.2(4) . . ?
C7 C10 C12 122.4(5) . . ?
C7 C10 C11 124.4(5) . . ?
C11 C10 C12 113.3(5) . . ?
O2 C36 H36A 110.3 . . ?
O2 C36 H36B 110.3 . . ?
O2 C36 C37 107.3(4) . . ?
H36A C36 H36B 108.5 . . ?
C37 C36 H36A 110.3 . . ?
C37 C36 H36B 110.3 . . ?
O1 C39 H39A 109.2 . . ?
O1 C39 H39B 109.2 . . ?
O1 C39 C40 112.2(4) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
F1 C2 C1 120.0(5) . . ?
F1 C2 C3 117.9(5) . . ?
C1 C2 C3 122.1(5) . . ?
C6 C1 H1 120.9 . . ?
C2 C1 C6 118.3(5) . . ?
C2 C1 H1 120.9 . . ?
F2 C3 C2 118.1(4) . . ?
F2 C3 C4 120.9(5) . . ?
C4 C3 C2 121.0(5) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 C34 122.9(5) . . ?
C32 C33 H33 118.6 . . ?
C5 C4 H4 121.3 . . ?
C3 C4 C5 117.4(5) . . ?
C3 C4 H4 121.3 . . ?
C39 C40 H40A 109.1 . . ?
C39 C40 H40B 109.1 . . ?
C39 C40 C41 112.6(5) . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
N2 C12 C10 175.6(7) . . ?
C36 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 C36 113.4(5) . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H20A C20 H20B 106.1 . . ?
H20C C20 H20D 105.5 . . ?
C21 C20 H20A 105.6 . . ?
C21 C20 H20B 105.6 . . ?
C21 C20 H20C 104.1 . . ?
C21 C20 H20D 104.1 . . ?
C21 C20 C17 126.8(6) . . ?
C21 C20 C17A 132.4(6) . . ?
C17 C20 H20A 105.6 . . ?
C17 C20 H20B 105.6 . . ?
C17A C20 H20C 104.1 . . ?
C17A C20 H20D 104.1 . . ?
N1 C11 C10 175.7(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
C20 C21 H21A 105.3 . . ?
C20 C21 H21B 105.3 . . ?
C20 C21 C22 127.9(7) . . ?
H21A C21 H21B 106.0 . . ?
C22 C21 H21A 105.3 . . ?
C22 C21 H21B 105.3 . . ?
H18A C18 H18B 107.3 . . ?
C17 C18 H18A 108.1 . . ?
C17 C18 H18B 108.1 . . ?
C17 C18 C19 116.7(9) . . ?
C19 C18 H18A 108.1 . . ?
C19 C18 H18B 108.1 . . ?
C16 C17 H17 105.4 . . ?
C20 C17 C16 112.6(6) . . ?
C20 C17 C18 114.7(8) . . ?
C20 C17 H17 105.4 . . ?
C18 C17 C16 112.3(7) . . ?
C18 C17 H17 105.4 . . ?
C23 C22 H22A 106.7 . . ?
C23 C22 H22B 106.7 . . ?
C21 C22 C23 122.7(8) . . ?
C21 C22 H22A 106.7 . . ?
C21 C22 H22B 106.7 . . ?
H22A C22 H22B 106.6 . . ?
H18C C18A H18D 107.9 . . ?
C17A C18A H18C 109.2 . . ?
C17A C18A H18D 109.2 . . ?
C17A C18A C19A 112.1(10) . . ?
C19A C18A H18C 109.2 . . ?
C19A C18A H18D 109.2 . . ?
C16 C17A H17A 104.6 . . ?
C20 C17A C16 115.3(6) . . ?
C20 C17A C18A 114.8(8) . . ?
C20 C17A H17A 104.6 . . ?
C18A C17A C16 111.5(8) . . ?
C18A C17A H17A 104.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 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
S1 C29 C28 C30 -176.5(3) . . . . ?
S1 C29 C28 C27 1.3(5) . . . . ?
S1 C26 C27 C28 0.4(5) . . . . ?
S1 C26 C25 S2 -166.5(2) . . . . ?
S1 C26 C25 C24 10.8(6) . . . . ?
O2 C31 C32 C33 -179.3(5) . . . . ?
O2 C36 C37 C38 -65.6(6) . . . . ?
O1 C35 C30 C28 0.8(6) . . . . ?
O1 C35 C30 C31 -175.6(4) . . . . ?
O1 C35 C34 C33 177.0(5) . . . . ?
O1 C39 C40 C41 67.9(6) . . . . ?
F2 C3 C4 C5 -178.6(5) . . . . ?
O3 C9 C5 C6 -179.9(5) . . . . ?
O3 C9 C5 C4 0.8(8) . . . . ?
F1 C2 C1 C6 179.1(5) . . . . ?
F1 C2 C3 F2 -0.3(8) . . . . ?
F1 C2 C3 C4 -179.3(5) . . . . ?
C35 O1 C39 C40 83.2(6) . . . . ?
C35 C30 C28 C29 75.8(6) . . . . ?
C35 C30 C28 C27 -101.8(5) . . . . ?
C35 C30 C31 O2 177.4(4) . . . . ?
C35 C30 C31 C32 -3.8(7) . . . . ?
C35 C34 C33 C32 0.8(8) . . . . ?
C30 C35 C34 C33 -2.7(7) . . . . ?
C30 C28 C27 C26 176.8(4) . . . . ?
C30 C31 C32 C33 1.9(7) . . . . ?
C29 S1 C26 C27 0.3(3) . . . . ?
C29 S1 C26 C25 178.6(4) . . . . ?
C29 C29 C28 C30 3.8(8) 2_576 . . . ?
C29 C29 C28 C27 -178.4(5) 2_576 . . . ?
C29 C28 C27 C26 -1.1(5) . . . . ?
C28 C30 C31 O2 1.0(6) . . . . ?
C28 C30 C31 C32 179.9(4) . . . . ?
C26 S1 C29 C29 178.8(5) . . . 2_576 ?
C26 S1 C29 C28 -0.9(3) . . . . ?
C15 C24 C25 S2 -1.2(5) . . . . ?
C15 C24 C25 C26 -178.7(4) . . . . ?
C15 C16 C17 C20 -58.8(8) . . . . ?
C15 C16 C17 C18 169.9(7) . . . . ?
C15 C16 C17A C20 49.5(9) . . . . ?
C15 C16 C17A C18A -177.3(7) . . . . ?
C27 C26 C25 S2 11.4(6) . . . . ?
C27 C26 C25 C24 -171.3(5) . . . . ?
C13 C8 C9 O3 3.3(8) . . . . ?
C13 C8 C9 C5 -176.2(4) . . . . ?
C13 C8 C7 C6 176.3(4) . . . . ?
C13 C8 C7 C10 -4.8(8) . . . . ?
C24 C15 C14 S2 1.5(5) . . . . ?
C24 C15 C14 C13 -176.8(4) . . . . ?
C24 C15 C16 C17 -48.7(7) . . . . ?
C24 C15 C16 C17A -99.8(6) . . . . ?
C31 O2 C36 C37 173.3(4) . . . . ?
C31 C30 C28 C29 -107.9(5) . . . . ?
C31 C30 C28 C27 74.5(6) . . . . ?
C31 C32 C33 C34 -0.4(8) . . . . ?
C14 S2 C25 C26 179.5(4) . . . . ?
C14 S2 C25 C24 1.7(3) . . . . ?
C14 C15 C24 C25 -0.2(6) . . . . ?
C14 C15 C16 C17 131.9(6) . . . . ?
C14 C15 C16 C17A 80.8(7) . . . . ?
C14 C13 C8 C9 -1.3(9) . . . . ?
C14 C13 C8 C7 -177.9(5) . . . . ?
C8 C13 C14 S2 1.0(8) . . . . ?
C8 C13 C14 C15 179.0(5) . . . . ?
C8 C9 C5 C6 -0.4(5) . . . . ?
C8 C9 C5 C4 -179.7(5) . . . . ?
C8 C7 C10 C12 175.1(5) . . . . ?
C8 C7 C10 C11 -4.6(9) . . . . ?
C25 S2 C14 C15 -1.8(3) . . . . ?
C25 S2 C14 C13 176.4(4) . . . . ?
C25 C26 C27 C28 -177.7(4) . . . . ?
C9 C8 C7 C6 -0.9(5) . . . . ?
C9 C8 C7 C10 178.0(5) . . . . ?
C9 C5 C4 C3 178.2(5) . . . . ?
C34 C35 C30 C28 -179.5(4) . . . . ?
C34 C35 C30 C31 4.1(7) . . . . ?
C6 C7 C10 C12 -6.1(8) . . . . ?
C6 C7 C10 C11 174.2(5) . . . . ?
C6 C5 C4 C3 -1.0(8) . . . . ?
C7 C8 C9 O3 -179.7(5) . . . . ?
C7 C8 C9 C5 0.8(5) . . . . ?
C7 C6 C5 C9 -0.2(5) . . . . ?
C7 C6 C5 C4 179.2(4) . . . . ?
C7 C6 C1 C2 -177.8(5) . . . . ?
C16 C15 C24 C25 -179.7(4) . . . . ?
C16 C15 C14 S2 -179.1(4) . . . . ?
C16 C15 C14 C13 2.7(7) . . . . ?
C5 C6 C7 C8 0.7(5) . . . . ?
C5 C6 C7 C10 -178.4(5) . . . . ?
C5 C6 C1 C2 0.1(7) . . . . ?
C36 O2 C31 C30 -171.3(4) . . . . ?
C36 O2 C31 C32 9.9(6) . . . . ?
C39 O1 C35 C30 -172.6(4) . . . . ?
C39 O1 C35 C34 7.7(7) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C1 C6 C7 C8 178.7(5) . . . . ?
C1 C6 C7 C10 -0.3(8) . . . . ?
C1 C6 C5 C9 -178.5(4) . . . . ?
C1 C6 C5 C4 0.8(7) . . . . ?
C1 C2 C3 F2 179.6(5) . . . . ?
C1 C2 C3 C4 0.6(9) . . . . ?
C3 C2 C1 C6 -0.8(8) . . . . ?
C20 C21 C22 C23 174.9(10) . . . . ?
C21 C20 C17 C16 -164.6(7) . . . . ?
C21 C20 C17 C18 -34.5(12) . . . . ?
C21 C20 C17A C16 154.1(9) . . . . ?
C21 C20 C17A C18A 22.5(15) . . . . ?
C17 C20 C21 C22 -158.1(11) . . . . ?
C17A C20 C21 C22 137.0(12) . . . . ?
C19 C18 C17 C16 67.1(13) . . . . ?
C19 C18 C17 C20 -63.2(14) . . . . ?
C19A C18A C17A C16 -63.5(14) . . . . ?
C19A C18A C17A C20 69.9(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.463 -0.565 0.565 1066.6 320.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
####################################################################### 
# 
# 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_230614lu_lgpz021599_bst_0m
_database_code_depnum_ccdc_archive 'CCDC 2277928'
loop_
_audit_author_name
_audit_author_address
'Yamin Zhang'
;Lanzhou University
China
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;
_audit_creation_date             2023-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        BSO4T-2F
_chemical_formula_moiety         'C82 H74 F4 N4 O6 S4'
_chemical_formula_sum            'C82 H74 F4 N4 O6 S4'
_chemical_formula_weight         1415.69
_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 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   8.1524(2)
_cell_length_b                   22.8699(6)
_cell_length_c                   23.8167(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.6740(10)
_cell_angle_gamma                90
_cell_volume                     4377.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      59.61
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0784 before and 0.0452 after correction.
The Ratio of minimum to maximum transmission is 0.8532.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34622
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.291
_diffrn_reflns_theta_min         2.346
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6962
_reflns_number_total             9533
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.517
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         9533
_refine_ls_number_restraints     173
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0959
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1400P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2579
_refine_ls_wR_factor_ref         0.2774
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C20-C17 = C20-C21 = C22-C21 = C23-C22
 1.5 with sigma of 0.01
 C20A-C17
 1.5 with sigma of 0.01
 C37-C36 = C37-C38 = C39-C38 = C39-C40
 1.5 with sigma of 0.01
 C20-C22
 2.5 with sigma of 0.01
 C21-C23
 2.5 with sigma of 0.01
 C17-C21
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C17 \\sim C19 \\sim C18 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C20A
\\sim C21A \\sim C22A \\sim C23A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O2 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim O3 \\sim C41: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
4. Same fragment restrains
{C20A, C21A, C22A, C23A} sigma for 1-2: 0.02, 1-3: 0.02
as in
{C20, C21, C22, C23}
5. Others
 Sof(H17A)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21C)=Sof(H21D)=
 Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(H17)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=
 Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
6.a Riding coordinates:
 C23(H23A,H23B,H23C), C23A(H23D,H23E,H23F)
6.b Ternary CH refined with riding coordinates:
 C17(H17), C17(H17A)
6.c Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C36(H36A,H36B), C18(H18A,H18B), C38(H38A,H38B), C40(H40A,
 H40B), C41(H41A,H41B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B),
 C39(H39A,H39B), C37(H37A,H37B), C20A(H20C,H20D), C21A(H21C,H21D), C22A(H22C,
 H22D)
6.d Aromatic/amide H refined with riding coordinates:
 C24(H24), C34(H34), C13(H13), C27(H27), C4(H4), C1(H1), C33(H33), C32(H32)
6.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.28582(12) 0.20051(4) 0.59659(4) 0.0496(2) Uani 1 1 d . . . . .
S2 S 0.08611(12) 0.08903(4) 0.52507(4) 0.0532(3) Uani 1 1 d . . . . .
F2 F 0.7905(5) 0.53492(14) 0.54086(14) 0.1098(12) Uani 1 1 d . . . . .
O2 O 0.2801(4) -0.09617(13) 0.56476(14) 0.0679(8) Uani 1 1 d . U . . .
F1 F 0.7183(5) 0.46353(15) 0.45210(13) 0.1085(12) Uani 1 1 d . . . . .
O1 O 0.4364(5) 0.28623(13) 0.54512(12) 0.0739(9) Uani 1 1 d . . . . .
C16 C 0.2959(5) 0.22291(17) 0.76674(16) 0.0549(9) Uani 1 1 d . . . . .
H16A H 0.308501 0.265937 0.769199 0.066 Uiso 1 1 calc R U . . .
H16B H 0.191583 0.212753 0.780594 0.066 Uiso 1 1 calc R U . . .
C29 C 0.0354(5) 0.01494(15) 0.52571(16) 0.0511(8) Uani 1 1 d . . . . .
C14 C 0.3287(4) 0.23841(15) 0.66094(14) 0.0464(7) Uani 1 1 d . . . . .
C9 C 0.5480(4) 0.38886(15) 0.65628(14) 0.0465(7) Uani 1 1 d . . . . .
C25 C 0.2057(5) 0.14268(15) 0.62877(16) 0.0522(8) Uani 1 1 d . . . . .
C15 C 0.2784(5) 0.20529(16) 0.70519(15) 0.0497(8) Uani 1 1 d . . . . .
C30 C 0.0420(5) -0.06753(16) 0.59817(16) 0.0530(9) Uani 1 1 d . . . . .
C35 C 0.1507(5) -0.11291(16) 0.58979(16) 0.0542(9) Uani 1 1 d . . . . .
C8 C 0.4726(4) 0.33306(14) 0.63749(14) 0.0458(7) Uani 1 1 d . . . . .
C24 C 0.2117(5) 0.15216(17) 0.68664(16) 0.0547(9) Uani 1 1 d . . . . .
H24 H 0.173247 0.124457 0.711167 0.066 Uiso 1 1 calc R U . . .
C10 C 0.5757(5) 0.41190(16) 0.71070(16) 0.0544(9) Uani 1 1 d . . . . .
C26 C 0.1456(5) 0.09027(16) 0.59821(16) 0.0532(9) Uani 1 1 d . . . . .
C34 C 0.1187(7) -0.16899(18) 0.60666(19) 0.0693(12) Uani 1 1 d . . . . .
H34 H 0.192028 -0.200026 0.601358 0.083 Uiso 1 1 calc R U . . .
N2 N 0.5144(6) 0.35997(18) 0.80063(16) 0.0792(11) Uani 1 1 d . . . . .
C13 C 0.4054(4) 0.29360(15) 0.67069(14) 0.0466(8) Uani 1 1 d . . . . .
H13 H 0.412068 0.306393 0.708960 0.056 Uiso 1 1 calc R U . . .
C5 C 0.5987(5) 0.41747(15) 0.60667(16) 0.0512(8) Uani 1 1 d . . . . .
N1 N 0.7028(8) 0.5134(2) 0.73547(19) 0.1024(17) Uani 1 1 d . . . . .
C28 C 0.0696(5) -0.00657(15) 0.58115(17) 0.0521(8) Uani 1 1 d . . . . .
C27 C 0.1278(5) 0.03668(16) 0.62096(17) 0.0553(9) Uani 1 1 d . . . . .
H27 H 0.152948 0.029197 0.660713 0.066 Uiso 1 1 calc R U . . .
C7 C 0.4824(5) 0.32719(16) 0.57672(15) 0.0540(9) Uani 1 1 d . . . . .
C11 C 0.6467(7) 0.4682(2) 0.72365(19) 0.0726(12) Uani 1 1 d . . . . .
C4 C 0.6771(6) 0.47097(18) 0.60086(19) 0.0656(11) Uani 1 1 d . . . . .
H4 H 0.703884 0.497066 0.632090 0.079 Uiso 1 1 calc R U . . .
C6 C 0.5607(5) 0.38109(16) 0.55968(15) 0.0527(8) Uani 1 1 d . . . . .
C12 C 0.5403(6) 0.38255(18) 0.75929(17) 0.0614(10) Uani 1 1 d . . . . .
O3 O -0.1884(5) -0.03234(19) 0.6307(3) 0.139(2) Uani 1 1 d . U . . .
C3 C 0.7139(7) 0.4842(2) 0.5481(2) 0.0738(12) Uani 1 1 d . . . . .
C1 C 0.5985(6) 0.3947(2) 0.50741(18) 0.0700(12) Uani 1 1 d . . . . .
H1 H 0.571481 0.369039 0.475862 0.084 Uiso 1 1 calc R U . . .
C2 C 0.6773(7) 0.4472(2) 0.50247(19) 0.0754(13) Uani 1 1 d . . . . .
C31 C -0.0942(6) -0.0791(2) 0.6240(3) 0.0788(14) Uani 1 1 d . . . . .
C33 C -0.0180(8) -0.1797(2) 0.6309(2) 0.0867(16) Uani 1 1 d . . . . .
H33 H -0.038458 -0.218434 0.642236 0.104 Uiso 1 1 calc R U . . .
C32 C -0.1286(8) -0.1358(2) 0.6396(3) 0.0950(18) Uani 1 1 d . . . . .
H32 H -0.224992 -0.144247 0.655636 0.114 Uiso 1 1 calc R U . . .
C36 C 0.3707(8) -0.1406(2) 0.5408(3) 0.0923(14) Uani 1 1 d D U . . .
H36A H 0.293411 -0.170085 0.520723 0.111 Uiso 1 1 calc R U . . .
H36B H 0.448744 -0.160506 0.571172 0.111 Uiso 1 1 calc R U . . .
C17 C 0.4377(8) 0.1957(4) 0.8055(2) 0.114(2) Uani 1 1 d D U . . .
H17 H 0.407266 0.153349 0.804258 0.137 Uiso 0.580(10) 1 calc R U P A 1
H17A H 0.518545 0.227091 0.799594 0.137 Uiso 0.420(10) 1 calc R U P A 2
C19 C 0.3087(12) 0.1828(4) 0.8931(3) 0.132(3) Uani 1 1 d . U . . .
H19A H 0.200935 0.188575 0.868514 0.197 Uiso 1 1 calc R U . . .
H19B H 0.304525 0.198958 0.930986 0.197 Uiso 1 1 calc R U . . .
H19C H 0.333810 0.140929 0.896443 0.197 Uiso 1 1 calc R U . . .
C18 C 0.4366(9) 0.2122(4) 0.8688(2) 0.118(2) Uani 1 1 d . U . . .
H18A H 0.546364 0.202488 0.891537 0.141 Uiso 1 1 calc R U . . .
H18B H 0.420627 0.254996 0.871464 0.141 Uiso 1 1 calc R U . . .
C38 C 0.3793(9) -0.0792(3) 0.4517(3) 0.1100(16) Uani 1 1 d D U . . .
H38A H 0.289958 -0.104764 0.431798 0.132 Uiso 1 1 calc R U . . .
H38B H 0.323910 -0.045405 0.466491 0.132 Uiso 1 1 calc R U . . .
C40 C 0.4057(10) -0.0276(3) 0.3562(3) 0.1178(19) Uani 1 1 d D U . . .
H40A H 0.317117 -0.052064 0.334210 0.141 Uiso 1 1 calc R U . . .
H40B H 0.496408 -0.024117 0.333462 0.141 Uiso 1 1 calc R U . . .
C41 C -0.3379(9) -0.0309(3) 0.6366(5) 0.141(3) Uani 1 1 d . U . . .
H41A H -0.351049 -0.054839 0.670191 0.170 Uiso 1 1 calc R U . . .
H41B H -0.405270 -0.049338 0.602810 0.170 Uiso 1 1 calc R U . . .
C20 C 0.6055(11) 0.1953(6) 0.7915(5) 0.122(3) Uani 0.580(10) 1 d D U P A 1
H20A H 0.663784 0.231618 0.806016 0.146 Uiso 0.580(10) 1 calc R U P A 1
H20B H 0.597549 0.194999 0.749514 0.146 Uiso 0.580(10) 1 calc R U P A 1
C21 C 0.7081(18) 0.1426(9) 0.8165(8) 0.141(3) Uani 0.580(10) 1 d D U P A 1
H21A H 0.731509 0.146158 0.858483 0.169 Uiso 0.580(10) 1 calc R U P A 1
H21B H 0.642255 0.106471 0.806912 0.169 Uiso 0.580(10) 1 calc R U P A 1
C22 C 0.8667(16) 0.1375(8) 0.7949(7) 0.155(4) Uani 0.580(10) 1 d D U P A 1
H22A H 0.937084 0.171697 0.808179 0.185 Uiso 0.580(10) 1 calc R U P A 1
H22B H 0.843419 0.138789 0.752733 0.185 Uiso 0.580(10) 1 calc R U P A 1
C23 C 0.963(3) 0.0825(10) 0.8133(9) 0.165(6) Uani 0.580(10) 1 d D U P A 1
H23A H 0.938250 0.051820 0.784349 0.247 Uiso 0.580(10) 1 d R U P A 1
H23B H 0.931820 0.068910 0.849099 0.247 Uiso 0.580(10) 1 d R U P A 1
H23C H 1.081900 0.091530 0.819289 0.247 Uiso 0.580(10) 1 d R U P A 1
C39 C 0.4695(11) -0.0570(4) 0.4091(3) 0.1303(18) Uani 1 1 d D U . . .
H39A H 0.532810 -0.090870 0.398107 0.156 Uiso 1 1 calc R U . . .
H39B H 0.553263 -0.029937 0.429797 0.156 Uiso 1 1 calc R U . . .
C37 C 0.4631(10) -0.1115(3) 0.5006(3) 0.1191(16) Uani 1 1 d D U . . .
H37A H 0.542107 -0.084126 0.523172 0.143 Uiso 1 1 calc R U . . .
H37B H 0.530920 -0.142002 0.485867 0.143 Uiso 1 1 calc R U . . .
C20A C 0.538(2) 0.1494(9) 0.7902(7) 0.126(3) Uani 0.420(10) 1 d D U P A 2
H20C H 0.550947 0.155026 0.749882 0.151 Uiso 0.420(10) 1 calc R U P A 2
H20D H 0.477609 0.112217 0.792338 0.151 Uiso 0.420(10) 1 calc R U P A 2
C21A C 0.716(3) 0.1424(14) 0.8262(11) 0.142(3) Uani 0.420(10) 1 d D U P A 2
H21C H 0.780574 0.178837 0.824999 0.170 Uiso 0.420(10) 1 calc R U P A 2
H21D H 0.707960 0.133624 0.866326 0.170 Uiso 0.420(10) 1 calc R U P A 2
C22A C 0.796(3) 0.0941(11) 0.8012(10) 0.153(4) Uani 0.420(10) 1 d D U P A 2
H22C H 0.812371 0.104868 0.762212 0.184 Uiso 0.420(10) 1 calc R U P A 2
H22D H 0.723659 0.059161 0.798372 0.184 Uiso 0.420(10) 1 calc R U P A 2
C23A C 0.966(3) 0.0793(17) 0.8375(12) 0.166(6) Uani 0.420(10) 1 d D U P A 2
H23D H 1.014876 0.049084 0.816174 0.250 Uiso 0.420(10) 1 d R U P A 2
H23E H 0.973506 0.066914 0.877254 0.250 Uiso 0.420(10) 1 d R U P A 2
H23F H 1.027876 0.115984 0.836124 0.250 Uiso 0.420(10) 1 d R U P A 2


_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 C14 1.744(3) . ?
S1 C25 1.712(4) . ?
S2 C29 1.745(3) . ?
S2 C26 1.728(4) . ?
F2 C3 1.341(5) . ?
O2 C35 1.351(5) . ?
O2 C36 1.430(6) . ?
F1 C2 1.351(5) . ?
O1 C7 1.221(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.504(5) . ?
C16 C17 1.489(6) . ?
C29 C29 1.436(7) 3_556 ?
C29 C28 1.393(5) . ?
C14 C15 1.413(5) . ?
C14 C13 1.410(5) . ?
C9 C8 1.454(5) . ?
C9 C10 1.382(5) . ?
C9 C5 1.469(5) . ?
C25 C24 1.388(5) . ?
C25 C26 1.445(5) . ?
C15 C24 1.373(5) . ?
C30 C35 1.401(6) . ?
C30 C28 1.480(5) . ?
C30 C31 1.382(7) . ?
C35 C34 1.382(5) . ?
C8 C13 1.373(5) . ?
C8 C7 1.469(5) . ?
C24 H24 0.9500 . ?
C10 C11 1.424(6) . ?
C10 C12 1.409(6) . ?
C26 C27 1.358(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.361(8) . ?
N2 C12 1.162(6) . ?
C13 H13 0.9500 . ?
C5 C4 1.398(5) . ?
C5 C6 1.387(5) . ?
N1 C11 1.146(6) . ?
C28 C27 1.397(5) . ?
C27 H27 0.9500 . ?
C7 C6 1.476(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.374(6) . ?
C6 C1 1.368(6) . ?
O3 C31 1.341(6) . ?
O3 C41 1.250(8) . ?
C3 C2 1.370(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(6) . ?
C31 C32 1.390(7) . ?
C33 H33 0.9500 . ?
C33 C32 1.387(8) . ?
C32 H32 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.472(7) . ?
C17 H17 1.0000 . ?
C17 H17A 1.0000 . ?
C17 C18 1.555(8) . ?
C17 C20 1.463(8) . ?
C17 C20A 1.426(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C18 1.442(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.441(7) . ?
C38 C37 1.450(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.468(10) 3_556 ?
C40 C39 1.446(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.531(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.474(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.507(9) . ?
C23 H23A 0.9801 . ?
C23 H23B 0.9798 . ?
C23 H23C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21A 1.560(18) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C22A 1.461(19) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C23A 1.544(18) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?

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
C25 S1 C14 91.47(18) . . ?
C26 S2 C29 91.94(17) . . ?
C35 O2 C36 118.0(4) . . ?
H16A C16 H16B 107.5 . . ?
C15 C16 H16A 108.4 . . ?
C15 C16 H16B 108.4 . . ?
C17 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C17 C16 C15 115.4(4) . . ?
C29 C29 S2 121.1(4) 3_556 . ?
C28 C29 S2 110.0(3) . . ?
C28 C29 C29 128.9(4) . 3_556 ?
C15 C14 S1 110.4(3) . . ?
C13 C14 S1 127.4(3) . . ?
C13 C14 C15 122.2(3) . . ?
C8 C9 C5 107.8(3) . . ?
C10 C9 C8 128.1(3) . . ?
C10 C9 C5 124.1(3) . . ?
C24 C25 S1 111.8(3) . . ?
C24 C25 C26 125.6(3) . . ?
C26 C25 S1 122.5(3) . . ?
C14 C15 C16 126.3(3) . . ?
C24 C15 C16 121.2(3) . . ?
C24 C15 C14 112.5(3) . . ?
C35 C30 C28 122.0(4) . . ?
C31 C30 C35 119.8(4) . . ?
C31 C30 C28 118.2(4) . . ?
O2 C35 C30 114.4(3) . . ?
O2 C35 C34 126.2(4) . . ?
C34 C35 C30 119.4(4) . . ?
C9 C8 C7 107.0(3) . . ?
C13 C8 C9 126.1(3) . . ?
C13 C8 C7 126.9(3) . . ?
C25 C24 H24 123.1 . . ?
C15 C24 C25 113.8(3) . . ?
C15 C24 H24 123.1 . . ?
C9 C10 C11 123.0(4) . . ?
C9 C10 C12 124.4(3) . . ?
C12 C10 C11 112.6(3) . . ?
C25 C26 S2 122.4(3) . . ?
C27 C26 S2 110.9(3) . . ?
C27 C26 C25 126.7(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 C35 119.9(5) . . ?
C33 C34 H34 120.1 . . ?
C14 C13 H13 112.7 . . ?
C8 C13 C14 134.6(3) . . ?
C8 C13 H13 112.7 . . ?
C4 C5 C9 131.6(3) . . ?
C6 C5 C9 109.1(3) . . ?
C6 C5 C4 119.3(4) . . ?
C29 C28 C30 125.3(3) . . ?
C29 C28 C27 112.6(3) . . ?
C27 C28 C30 122.1(3) . . ?
C26 C27 C28 114.5(3) . . ?
C26 C27 H27 122.7 . . ?
C28 C27 H27 122.7 . . ?
O1 C7 C8 128.0(4) . . ?
O1 C7 C6 125.0(4) . . ?
C8 C7 C6 107.0(3) . . ?
N1 C11 C10 178.2(5) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 C5 117.2(4) . . ?
C3 C4 H4 121.4 . . ?
C5 C6 C7 109.1(3) . . ?
C1 C6 C5 122.9(4) . . ?
C1 C6 C7 127.9(4) . . ?
N2 C12 C10 177.4(4) . . ?
C41 O3 C31 128.5(5) . . ?
F2 C3 C4 119.1(4) . . ?
F2 C3 C2 118.5(4) . . ?
C2 C3 C4 122.5(4) . . ?
C6 C1 H1 121.4 . . ?
C6 C1 C2 117.2(4) . . ?
C2 C1 H1 121.4 . . ?
F1 C2 C3 118.7(4) . . ?
F1 C2 C1 120.4(4) . . ?
C3 C2 C1 120.9(4) . . ?
C30 C31 C32 120.7(5) . . ?
O3 C31 C30 114.8(4) . . ?
O3 C31 C32 124.5(5) . . ?
C34 C33 H33 118.9 . . ?
C34 C33 C32 122.2(4) . . ?
C32 C33 H33 118.9 . . ?
C31 C32 H32 121.0 . . ?
C33 C32 C31 118.0(5) . . ?
C33 C32 H32 121.0 . . ?
O2 C36 H36A 110.3 . . ?
O2 C36 H36B 110.3 . . ?
O2 C36 C37 107.1(5) . . ?
H36A C36 H36B 108.6 . . ?
C37 C36 H36A 110.3 . . ?
C37 C36 H36B 110.3 . . ?
C16 C17 H17 102.9 . . ?
C16 C17 H17A 94.3 . . ?
C16 C17 C18 111.7(4) . . ?
C18 C17 H17 102.9 . . ?
C18 C17 H17A 94.3 . . ?
C20 C17 C16 121.3(6) . . ?
C20 C17 H17 102.9 . . ?
C20 C17 C18 112.4(7) . . ?
C20A C17 C16 124.9(7) . . ?
C20A C17 H17A 94.3 . . ?
C20A C17 C18 121.8(8) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C19 C18 C17 113.5(7) . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
H38A C38 H38B 106.8 . . ?
C39 C38 H38A 107.0 . . ?
C39 C38 H38B 107.0 . . ?
C39 C38 C37 121.2(7) . . ?
C37 C38 H38A 107.0 . . ?
C37 C38 H38B 107.0 . . ?
H40A C40 H40B 107.6 . . ?
C41 C40 H40A 108.7 3_556 . ?
C41 C40 H40B 108.7 3_556 . ?
C39 C40 H40A 108.7 . . ?
C39 C40 H40B 108.7 . . ?
C39 C40 C41 114.1(7) . 3_556 ?
O3 C41 C40 115.5(6) . 3_556 ?
O3 C41 H41A 108.4 . . ?
O3 C41 H41B 108.4 . . ?
C40 C41 H41A 108.4 3_556 . ?
C40 C41 H41B 108.4 3_556 . ?
H41A C41 H41B 107.5 . . ?
C17 C20 H20A 109.0 . . ?
C17 C20 H20B 109.0 . . ?
C17 C20 C21 112.8(8) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 C20 112.3(9) . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C21 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C21 C22 C23 114.0(9) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C22 C23 H23A 111.0 . . ?
C22 C23 H23B 108.7 . . ?
C22 C23 H23C 108.7 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C38 C39 C40 128.8(7) . . ?
C38 C39 H39A 105.1 . . ?
C38 C39 H39B 105.1 . . ?
C40 C39 H39A 105.1 . . ?
C40 C39 H39B 105.1 . . ?
H39A C39 H39B 105.9 . . ?
C36 C37 H37A 106.8 . . ?
C36 C37 H37B 106.8 . . ?
C38 C37 C36 122.0(6) . . ?
C38 C37 H37A 106.8 . . ?
C38 C37 H37B 106.8 . . ?
H37A C37 H37B 106.7 . . ?
C17 C20A H20C 108.0 . . ?
C17 C20A H20D 108.0 . . ?
C17 C20A C21A 117.1(14) . . ?
H20C C20A H20D 107.3 . . ?
C21A C20A H20C 108.0 . . ?
C21A C20A H20D 108.0 . . ?
C20A C21A H21C 110.3 . . ?
C20A C21A H21D 110.3 . . ?
H21C C21A H21D 108.6 . . ?
C22A C21A C20A 107.0(17) . . ?
C22A C21A H21C 110.3 . . ?
C22A C21A H21D 110.3 . . ?
C21A C22A H22C 109.4 . . ?
C21A C22A H22D 109.4 . . ?
C21A C22A C23A 111.1(17) . . ?
H22C C22A H22D 108.0 . . ?
C23A C22A H22C 109.4 . . ?
C23A C22A H22D 109.4 . . ?
C22A C23A H23D 105.4 . . ?
C22A C23A H23E 120.4 . . ?
C22A C23A H23F 102.1 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 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
S1 C14 C15 C16 179.5(3) . . . . ?
S1 C14 C15 C24 0.8(4) . . . . ?
S1 C14 C13 C8 -2.3(6) . . . . ?
S1 C25 C24 C15 0.5(5) . . . . ?
S1 C25 C26 S2 -21.3(5) . . . . ?
S1 C25 C26 C27 158.5(4) . . . . ?
S2 C29 C28 C30 179.8(3) . . . . ?
S2 C29 C28 C27 2.4(4) . . . . ?
S2 C26 C27 C28 1.0(5) . . . . ?
F2 C3 C2 F1 -0.7(8) . . . . ?
F2 C3 C2 C1 -179.8(5) . . . . ?
O2 C35 C34 C33 -179.3(4) . . . . ?
O2 C36 C37 C38 -60.3(9) . . . . ?
O1 C7 C6 C5 -179.1(4) . . . . ?
O1 C7 C6 C1 -1.4(7) . . . . ?
C16 C15 C24 C25 -179.6(3) . . . . ?
C16 C17 C18 C19 73.5(9) . . . . ?
C16 C17 C20 C21 -150.5(12) . . . . ?
C16 C17 C20A C21A 157.4(18) . . . . ?
C29 S2 C26 C25 -179.8(4) . . . . ?
C29 S2 C26 C27 0.4(3) . . . . ?
C29 C29 C28 C30 1.7(8) 3_556 . . . ?
C29 C29 C28 C27 -175.7(5) 3_556 . . . ?
C29 C28 C27 C26 -2.2(5) . . . . ?
C14 S1 C25 C24 0.0(3) . . . . ?
C14 S1 C25 C26 -178.0(3) . . . . ?
C14 C15 C24 C25 -0.8(5) . . . . ?
C9 C8 C13 C14 -179.8(4) . . . . ?
C9 C8 C7 O1 178.3(4) . . . . ?
C9 C8 C7 C6 -1.5(4) . . . . ?
C9 C5 C4 C3 177.5(4) . . . . ?
C9 C5 C6 C7 0.3(4) . . . . ?
C9 C5 C6 C1 -177.6(4) . . . . ?
C25 S1 C14 C15 -0.4(3) . . . . ?
C25 S1 C14 C13 178.2(3) . . . . ?
C25 C26 C27 C28 -178.9(4) . . . . ?
C15 C16 C17 C18 -175.0(6) . . . . ?
C15 C16 C17 C20 48.7(10) . . . . ?
C15 C16 C17 C20A -9.6(15) . . . . ?
C15 C14 C13 C8 176.2(4) . . . . ?
C30 C35 C34 C33 0.4(6) . . . . ?
C30 C28 C27 C26 -179.8(4) . . . . ?
C30 C31 C32 C33 3.0(9) . . . . ?
C35 O2 C36 C37 161.2(5) . . . . ?
C35 C30 C28 C29 77.6(5) . . . . ?
C35 C30 C28 C27 -105.2(5) . . . . ?
C35 C30 C31 O3 178.9(5) . . . . ?
C35 C30 C31 C32 -2.8(8) . . . . ?
C35 C34 C33 C32 -0.1(8) . . . . ?
C8 C9 C10 C11 -178.1(4) . . . . ?
C8 C9 C10 C12 3.0(7) . . . . ?
C8 C9 C5 C4 -179.5(4) . . . . ?
C8 C9 C5 C6 -1.3(4) . . . . ?
C8 C7 C6 C5 0.7(4) . . . . ?
C8 C7 C6 C1 178.5(4) . . . . ?
C24 C25 C26 S2 160.9(3) . . . . ?
C24 C25 C26 C27 -19.2(7) . . . . ?
C10 C9 C8 C13 3.9(6) . . . . ?
C10 C9 C8 C7 -176.0(4) . . . . ?
C10 C9 C5 C4 -1.7(7) . . . . ?
C10 C9 C5 C6 176.6(4) . . . . ?
C26 S2 C29 C29 176.7(5) . . . 3_556 ?
C26 S2 C29 C28 -1.6(3) . . . . ?
C26 C25 C24 C15 178.5(4) . . . . ?
C34 C33 C32 C31 -1.6(9) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C13 C14 C15 C24 -177.9(3) . . . . ?
C13 C8 C7 O1 -1.6(7) . . . . ?
C13 C8 C7 C6 178.6(3) . . . . ?
C5 C9 C8 C13 -178.4(3) . . . . ?
C5 C9 C8 C7 1.7(4) . . . . ?
C5 C9 C10 C11 4.5(6) . . . . ?
C5 C9 C10 C12 -174.4(4) . . . . ?
C5 C4 C3 F2 -179.4(4) . . . . ?
C5 C4 C3 C2 -0.4(8) . . . . ?
C5 C6 C1 C2 -0.2(7) . . . . ?
C28 C30 C35 O2 -0.5(5) . . . . ?
C28 C30 C35 C34 179.9(4) . . . . ?
C28 C30 C31 O3 0.1(7) . . . . ?
C28 C30 C31 C32 178.3(5) . . . . ?
C7 C8 C13 C14 0.1(7) . . . . ?
C7 C6 C1 C2 -177.7(4) . . . . ?
C4 C5 C6 C7 178.8(4) . . . . ?
C4 C5 C6 C1 0.9(6) . . . . ?
C4 C3 C2 F1 -179.8(5) . . . . ?
C4 C3 C2 C1 1.1(9) . . . . ?
C6 C5 C4 C3 -0.6(6) . . . . ?
C6 C1 C2 F1 -179.9(5) . . . . ?
C6 C1 C2 C3 -0.8(8) . . . . ?
O3 C31 C32 C33 -178.9(6) . . . . ?
C31 C30 C35 O2 -179.3(4) . . . . ?
C31 C30 C35 C34 1.1(6) . . . . ?
C31 C30 C28 C29 -103.6(5) . . . . ?
C31 C30 C28 C27 73.6(5) . . . . ?
C31 O3 C41 C40 179.3(7) . . . 3_556 ?
C36 O2 C35 C30 -163.5(4) . . . . ?
C36 O2 C35 C34 16.1(6) . . . . ?
C17 C16 C15 C14 -101.1(6) . . . . ?
C17 C16 C15 C24 77.4(6) . . . . ?
C17 C20 C21 C22 171.1(14) . . . . ?
C17 C20A C21A C22A -178(2) . . . . ?
C18 C17 C20 C21 73.5(14) . . . . ?
C18 C17 C20A C21A -39(3) . . . . ?
C41 O3 C31 C30 157.1(9) . . . . ?
C41 O3 C31 C32 -21.0(13) . . . . ?
C41 C40 C39 C38 68.2(12) 3_556 . . . ?
C20 C17 C18 C19 -146.2(8) . . . . ?
C20 C21 C22 C23 -173.5(17) . . . . ?
C39 C38 C37 C36 -172.5(7) . . . . ?
C37 C38 C39 C40 175.5(9) . . . . ?
C20A C17 C18 C19 -92.5(14) . . . . ?
C20A C21A C22A C23A -174(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.035 0.186 0.109 302.7 67.3 ?
2 0.035 -0.186 0.891 302.7 67.0 ?
3 -0.035 0.314 0.609 302.7 66.5 ?
4 0.035 0.686 0.391 302.7 67.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
