# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

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

data_way020
_database_code_depnum_ccdc_archive 'CCDC 2171982'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2SC02721F 2022
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2022-05-11 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C30 H25 N O4 S)'
_chemical_formula_sum            'C60 H50 N2 O8 S2'
_chemical_formula_weight         991.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   9.6145(2)
_cell_length_b                   18.9746(4)
_cell_length_c                   26.9615(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4918.62(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    9218
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      80.19

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    1.476
_shelx_estimated_absorpt_T_min   0.572
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5923
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      175(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32840
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.848
_diffrn_reflns_theta_max         80.527
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             10276
_reflns_number_gt                9982
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_max     0.931
_reflns_Friedel_fraction_full    0.979

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+0.7264P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 4228 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.030(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10276
_refine_ls_number_parameters     651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.35281(5) 0.20871(3) 0.26401(2) 0.02271(11) Uani 1 1 d . . . . .
O1A O 0.44652(17) 0.22135(9) 0.22333(6) 0.0336(4) Uani 1 1 d . . . . .
O2A O 0.27939(19) 0.26982(8) 0.28140(7) 0.0354(4) Uani 1 1 d . . . . .
O3A O 0.04406(19) 0.03193(9) 0.32710(7) 0.0395(4) Uani 1 1 d . . . . .
O4A O 0.06810(16) 0.14972(8) 0.32605(6) 0.0286(3) Uani 1 1 d . . . . .
N1A N 0.25102(18) 0.14266(9) 0.25004(6) 0.0204(3) Uani 1 1 d . . . . .
C1A C 0.4266(2) 0.16372(11) 0.31394(8) 0.0245(4) Uani 1 1 d . . . . .
C2A C 0.5344(2) 0.18793(13) 0.34399(9) 0.0304(5) Uani 1 1 d . . . . .
H2A H 0.579317 0.231589 0.337572 0.037 Uiso 1 1 calc R U . . .
C3A C 0.5736(2) 0.14577(14) 0.38368(9) 0.0336(5) Uani 1 1 d . . . . .
H3A H 0.648065 0.160197 0.404481 0.040 Uiso 1 1 calc R U . . .
C4A C 0.5051(2) 0.08268(14) 0.39337(9) 0.0330(5) Uani 1 1 d . . . . .
H4A H 0.532784 0.054803 0.420930 0.040 Uiso 1 1 calc R U . . .
C5A C 0.3968(2) 0.05992(12) 0.36324(8) 0.0287(4) Uani 1 1 d . . . . .
H5A H 0.349987 0.016927 0.370096 0.034 Uiso 1 1 calc R U . . .
C6A C 0.3582(2) 0.10117(11) 0.32287(7) 0.0230(4) Uani 1 1 d . . . . .
C11A C 0.2437(2) 0.08498(10) 0.28587(7) 0.0202(4) Uani 1 1 d . . . . .
C12A C 0.2658(2) 0.01405(10) 0.25864(8) 0.0225(4) Uani 1 1 d . . . . .
H12A H 0.235877 -0.024427 0.281615 0.027 Uiso 1 1 calc R U . . .
C13A C 0.1728(2) 0.01088(11) 0.21320(7) 0.0225(4) Uani 1 1 d . . . . .
C14A C 0.1280(2) -0.05512(12) 0.19598(8) 0.0290(4) Uani 1 1 d . . . . .
H14A H 0.155464 -0.096574 0.213138 0.035 Uiso 1 1 calc R U . . .
C15A C 0.0445(3) -0.06073(13) 0.15440(9) 0.0334(5) Uani 1 1 d . . . . .
H15A H 0.011549 -0.105609 0.144083 0.040 Uiso 1 1 calc R U . . .
C16A C 0.0085(2) -0.00059(13) 0.12763(9) 0.0324(5) Uani 1 1 d . . . . .
H16A H -0.046556 -0.004348 0.098496 0.039 Uiso 1 1 calc R U . . .
C17A C 0.0537(2) 0.06452(12) 0.14388(8) 0.0271(4) Uani 1 1 d . . . . .
H17A H 0.030899 0.105504 0.125352 0.033 Uiso 1 1 calc R U . . .
C18A C 0.1329(2) 0.07099(11) 0.18730(7) 0.0220(4) Uani 1 1 d . . . . .
C19A C 0.1634(2) 0.14523(10) 0.20538(7) 0.0206(4) Uani 1 1 d . . . . .
H19A H 0.219146 0.168979 0.178899 0.025 Uiso 1 1 calc R U . . .
C21A C 0.4185(2) 0.00127(11) 0.24580(8) 0.0256(4) Uani 1 1 d . . . . .
C22A C 0.4874(2) 0.04049(11) 0.20982(8) 0.0276(4) Uani 1 1 d . . . . .
H22A H 0.437902 0.074697 0.191114 0.033 Uiso 1 1 calc R U . . .
C23A C 0.6287(2) 0.02994(13) 0.20105(10) 0.0355(5) Uani 1 1 d . . . . .
H23A H 0.675151 0.057930 0.176974 0.043 Uiso 1 1 calc R U . . .
C24A C 0.7016(3) -0.02030(16) 0.22669(11) 0.0452(6) Uani 1 1 d . . . . .
H24A H 0.797870 -0.027157 0.220489 0.054 Uiso 1 1 calc R U . . .
C25A C 0.6336(3) -0.06090(17) 0.26167(12) 0.0490(7) Uani 1 1 d . . . . .
H25A H 0.683231 -0.096333 0.279190 0.059 Uiso 1 1 calc R U . . .
C26A C 0.4929(3) -0.05023(14) 0.27141(10) 0.0377(5) Uani 1 1 d . . . . .
H26A H 0.447332 -0.078233 0.295683 0.045 Uiso 1 1 calc R U . . .
C31A C 0.0298(2) 0.18827(11) 0.21200(7) 0.0224(4) Uani 1 1 d . . . . .
C32A C -0.0961(2) 0.15723(12) 0.22482(8) 0.0263(4) Uani 1 1 d . . . . .
H32A H -0.099783 0.107843 0.230446 0.032 Uiso 1 1 calc R U . . .
C33A C -0.2165(2) 0.19708(14) 0.22956(9) 0.0349(5) Uani 1 1 d . . . . .
H33A H -0.301560 0.175091 0.238573 0.042 Uiso 1 1 calc R U . . .
C34A C -0.2118(3) 0.26963(15) 0.22102(10) 0.0397(6) Uani 1 1 d . . . . .
H34A H -0.293900 0.297230 0.223774 0.048 Uiso 1 1 calc R U . . .
C35A C -0.0867(3) 0.30097(13) 0.20853(9) 0.0372(5) Uani 1 1 d . . . . .
H35A H -0.082875 0.350418 0.203178 0.045 Uiso 1 1 calc R U . . .
C36A C 0.0329(3) 0.26090(12) 0.20375(8) 0.0289(4) Uani 1 1 d . . . . .
H36A H 0.117866 0.283030 0.194771 0.035 Uiso 1 1 calc R U . . .
C41A C 0.1048(2) 0.08445(11) 0.31493(8) 0.0245(4) Uani 1 1 d . . . . .
C42A C -0.0630(2) 0.15981(13) 0.35221(9) 0.0317(5) Uani 1 1 d . . . . .
H42A H -0.058084 0.139721 0.386054 0.038 Uiso 1 1 calc R U . . .
H42B H -0.140437 0.136993 0.334089 0.038 Uiso 1 1 calc R U . . .
C43A C -0.0834(3) 0.23858(14) 0.35427(10) 0.0385(5) Uani 1 1 d . . . . .
H43A H -0.169881 0.249275 0.371987 0.058 Uiso 1 1 calc R U . . .
H43B H -0.088757 0.257384 0.320472 0.058 Uiso 1 1 calc R U . . .
H43C H -0.004850 0.260255 0.371695 0.058 Uiso 1 1 calc R U . . .
S1B S 0.31850(5) 0.47131(3) 0.50727(2) 0.02411(11) Uani 1 1 d . . . . .
O1B O 0.31263(18) 0.42232(10) 0.54774(6) 0.0369(4) Uani 1 1 d . . . . .
O2B O 0.20055(16) 0.51629(10) 0.50201(8) 0.0396(4) Uani 1 1 d . . . . .
O3B O 0.63925(19) 0.60475(10) 0.41169(8) 0.0419(4) Uani 1 1 d . . . . .
O4B O 0.41532(17) 0.60431(8) 0.43438(7) 0.0320(3) Uani 1 1 d . . . . .
N1B N 0.46666(17) 0.51370(9) 0.50936(6) 0.0220(3) Uani 1 1 d . . . . .
C1B C 0.3575(2) 0.43100(10) 0.45067(8) 0.0230(4) Uani 1 1 d . . . . .
C2B C 0.2736(3) 0.38374(11) 0.42529(9) 0.0305(5) Uani 1 1 d . . . . .
H2B H 0.186118 0.369466 0.438208 0.037 Uiso 1 1 calc R U . . .
C3B C 0.3220(3) 0.35816(12) 0.38048(9) 0.0368(5) Uani 1 1 d . . . . .
H3B H 0.267394 0.325713 0.362036 0.044 Uiso 1 1 calc R U . . .
C4B C 0.4503(3) 0.37976(12) 0.36237(9) 0.0361(5) Uani 1 1 d . . . . .
H4B H 0.482826 0.361046 0.331823 0.043 Uiso 1 1 calc R U . . .
C5B C 0.5320(3) 0.42797(12) 0.38774(8) 0.0290(4) Uani 1 1 d . . . . .
H5B H 0.619009 0.442796 0.374667 0.035 Uiso 1 1 calc R U . . .
C6B C 0.4838(2) 0.45409(10) 0.43272(7) 0.0220(4) Uani 1 1 d . . . . .
C11B C 0.5521(2) 0.51013(10) 0.46441(7) 0.0204(4) Uani 1 1 d . . . . .
C12B C 0.7044(2) 0.49430(10) 0.47729(7) 0.0214(4) Uani 1 1 d . . . . .
H12B H 0.761047 0.503999 0.446938 0.026 Uiso 1 1 calc R U . . .
C13B C 0.7523(2) 0.54496(11) 0.51717(8) 0.0239(4) Uani 1 1 d . . . . .
C14B C 0.8921(2) 0.56497(12) 0.51790(10) 0.0323(5) Uani 1 1 d . . . . .
H14B H 0.952842 0.548730 0.492580 0.039 Uiso 1 1 calc R U . . .
C15B C 0.9432(3) 0.60816(14) 0.55503(11) 0.0389(6) Uani 1 1 d . . . . .
H15B H 1.038500 0.621327 0.555289 0.047 Uiso 1 1 calc R U . . .
C16B C 0.8545(3) 0.63203(13) 0.59176(10) 0.0387(6) Uani 1 1 d . . . . .
H16B H 0.889067 0.661349 0.617524 0.046 Uiso 1 1 calc R U . . .
C17B C 0.7150(3) 0.61323(12) 0.59104(9) 0.0313(5) Uani 1 1 d . . . . .
H17B H 0.654534 0.630114 0.616234 0.038 Uiso 1 1 calc R U . . .
C18B C 0.6626(2) 0.56961(10) 0.55354(8) 0.0240(4) Uani 1 1 d . . . . .
C19B C 0.5088(2) 0.55075(11) 0.55523(7) 0.0223(4) Uani 1 1 d . . . . .
H19B H 0.496225 0.516785 0.583233 0.027 Uiso 1 1 calc R U . . .
C21B C 0.7347(2) 0.41837(10) 0.49318(8) 0.0235(4) Uani 1 1 d . . . . .
C22B C 0.8308(5) 0.38033(16) 0.46663(12) 0.0647(11) Uani 1 1 d . . . . .
H22B H 0.868882 0.400011 0.437222 0.078 Uiso 1 1 calc R U . . .
C23B C 0.8737(5) 0.31347(17) 0.48179(13) 0.0718(13) Uani 1 1 d . . . . .
H23B H 0.941584 0.288488 0.463173 0.086 Uiso 1 1 calc R U . . .
C24B C 0.8177(3) 0.28405(13) 0.52357(10) 0.0445(6) Uani 1 1 d . . . . .
H24B H 0.845526 0.238324 0.533924 0.053 Uiso 1 1 calc R U . . .
C25B C 0.7206(3) 0.32114(14) 0.55048(11) 0.0440(6) Uani 1 1 d . . . . .
H25B H 0.680468 0.300699 0.579283 0.053 Uiso 1 1 calc R U . . .
C26B C 0.6810(3) 0.38855(13) 0.53569(10) 0.0368(5) Uani 1 1 d . . . . .
H26B H 0.616198 0.414304 0.555150 0.044 Uiso 1 1 calc R U . . .
C31B C 0.4181(2) 0.61468(12) 0.56661(9) 0.0297(5) Uani 1 1 d . . . . .
C32B C 0.4366(3) 0.67811(14) 0.54156(11) 0.0451(6) Uani 1 1 d . . . . .
H32B H 0.505842 0.682341 0.516586 0.054 Uiso 1 1 calc R U . . .
C33B C 0.3518(4) 0.73569(16) 0.55366(14) 0.0627(11) Uani 1 1 d . . . . .
H33B H 0.362612 0.778999 0.536407 0.075 Uiso 1 1 calc R U . . .
C34B C 0.2523(4) 0.7299(2) 0.59058(15) 0.0637(11) Uani 1 1 d . . . . .
H34B H 0.195139 0.769129 0.598496 0.076 Uiso 1 1 calc R U . . .
C35B C 0.2362(3) 0.66790(19) 0.61564(13) 0.0553(9) Uani 1 1 d . . . . .
H35B H 0.168812 0.664439 0.641296 0.066 Uiso 1 1 calc R U . . .
C36B C 0.3183(2) 0.60956(16) 0.60377(10) 0.0403(6) Uani 1 1 d . . . . .
H36B H 0.305913 0.566392 0.621065 0.048 Uiso 1 1 calc R U . . .
C41B C 0.5435(2) 0.57961(10) 0.43390(8) 0.0231(4) Uani 1 1 d . . . . .
C42B C 0.3880(3) 0.66946(12) 0.40755(10) 0.0339(5) Uani 1 1 d . . . . .
H42C H 0.414909 0.664634 0.372269 0.041 Uiso 1 1 calc R U . . .
H42D H 0.441023 0.709008 0.422275 0.041 Uiso 1 1 calc R U . . .
C43B C 0.2347(3) 0.68207(16) 0.41219(13) 0.0485(7) Uani 1 1 d . . . . .
H43D H 0.208661 0.723262 0.392332 0.073 Uiso 1 1 calc R U . . .
H43E H 0.211215 0.690594 0.447047 0.073 Uiso 1 1 calc R U . . .
H43F H 0.184061 0.640606 0.400230 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1A O2A 1.4362(17) . ?
S1A O1A 1.4395(17) . ?
S1A N1A 1.6342(17) . ?
S1A C1A 1.745(2) . ?
O3A C41A 1.201(3) . ?
O4A C41A 1.322(3) . ?
O4A C42A 1.457(3) . ?
N1A C11A 1.462(2) . ?
N1A C19A 1.470(2) . ?
C1A C6A 1.378(3) . ?
C1A C2A 1.393(3) . ?
C2A C3A 1.388(3) . ?
C3A C4A 1.391(4) . ?
C4A C5A 1.389(3) . ?
C5A C6A 1.391(3) . ?
C6A C11A 1.517(3) . ?
C11A C12A 1.548(3) . ?
C11A C41A 1.548(3) . ?
C12A C13A 1.518(3) . ?
C12A C21A 1.527(3) . ?
C13A C18A 1.391(3) . ?
C13A C14A 1.404(3) . ?
C14A C15A 1.383(3) . ?
C15A C16A 1.394(4) . ?
C16A C17A 1.381(3) . ?
C17A C18A 1.402(3) . ?
C18A C19A 1.519(3) . ?
C19A C31A 1.533(3) . ?
C21A C22A 1.391(3) . ?
C21A C26A 1.394(3) . ?
C22A C23A 1.393(3) . ?
C23A C24A 1.370(4) . ?
C24A C25A 1.382(5) . ?
C25A C26A 1.393(4) . ?
C31A C32A 1.389(3) . ?
C31A C36A 1.396(3) . ?
C32A C33A 1.389(3) . ?
C33A C34A 1.396(4) . ?
C34A C35A 1.383(4) . ?
C35A C36A 1.385(3) . ?
C42A C43A 1.508(4) . ?
S1B O2B 1.4263(17) . ?
S1B O1B 1.4344(17) . ?
S1B N1B 1.6368(17) . ?
S1B C1B 1.748(2) . ?
O3B C41B 1.197(3) . ?
O4B C41B 1.319(3) . ?
O4B C42B 1.456(3) . ?
N1B C11B 1.466(2) . ?
N1B C19B 1.479(2) . ?
C1B C6B 1.379(3) . ?
C1B C2B 1.387(3) . ?
C2B C3B 1.383(4) . ?
C3B C4B 1.388(4) . ?
C4B C5B 1.387(4) . ?
C5B C6B 1.390(3) . ?
C6B C11B 1.514(3) . ?
C11B C12B 1.535(3) . ?
C11B C41B 1.556(3) . ?
C12B C13B 1.514(3) . ?
C12B C21B 1.531(3) . ?
C13B C18B 1.388(3) . ?
C13B C14B 1.396(3) . ?
C14B C15B 1.384(4) . ?
C15B C16B 1.383(4) . ?
C16B C17B 1.387(4) . ?
C17B C18B 1.401(3) . ?
C18B C19B 1.522(3) . ?
C19B C31B 1.525(3) . ?
C21B C22B 1.373(3) . ?
C21B C26B 1.379(3) . ?
C22B C23B 1.395(4) . ?
C23B C24B 1.368(4) . ?
C24B C25B 1.376(4) . ?
C25B C26B 1.393(3) . ?
C31B C36B 1.391(4) . ?
C31B C32B 1.392(4) . ?
C32B C33B 1.402(4) . ?
C33B C34B 1.385(6) . ?
C34B C35B 1.365(6) . ?
C35B C36B 1.397(4) . ?
C42B C43B 1.498(4) . ?

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
O2A S1A O1A 114.95(11) . . ?
O2A S1A N1A 113.58(10) . . ?
O1A S1A N1A 109.08(9) . . ?
O2A S1A C1A 110.07(10) . . ?
O1A S1A C1A 114.50(10) . . ?
N1A S1A C1A 92.65(9) . . ?
C41A O4A C42A 117.64(18) . . ?
C11A N1A C19A 122.58(15) . . ?
C11A N1A S1A 116.80(13) . . ?
C19A N1A S1A 120.43(13) . . ?
C6A C1A C2A 122.5(2) . . ?
C6A C1A S1A 111.23(16) . . ?
C2A C1A S1A 126.14(17) . . ?
C3A C2A C1A 117.4(2) . . ?
C2A C3A C4A 120.8(2) . . ?
C5A C4A C3A 120.8(2) . . ?
C4A C5A C6A 118.9(2) . . ?
C1A C6A C5A 119.6(2) . . ?
C1A C6A C11A 113.94(18) . . ?
C5A C6A C11A 126.46(19) . . ?
N1A C11A C6A 104.36(16) . . ?
N1A C11A C12A 109.33(15) . . ?
C6A C11A C12A 112.83(16) . . ?
N1A C11A C41A 112.40(16) . . ?
C6A C11A C41A 107.12(15) . . ?
C12A C11A C41A 110.68(16) . . ?
C13A C12A C21A 112.13(17) . . ?
C13A C12A C11A 109.65(16) . . ?
C21A C12A C11A 112.21(16) . . ?
C18A C13A C14A 118.72(19) . . ?
C18A C13A C12A 122.36(18) . . ?
C14A C13A C12A 118.90(18) . . ?
C15A C14A C13A 121.0(2) . . ?
C14A C15A C16A 120.0(2) . . ?
C17A C16A C15A 119.4(2) . . ?
C16A C17A C18A 120.9(2) . . ?
C13A C18A C17A 119.82(19) . . ?
C13A C18A C19A 123.07(17) . . ?
C17A C18A C19A 117.01(18) . . ?
N1A C19A C18A 110.04(16) . . ?
N1A C19A C31A 113.75(15) . . ?
C18A C19A C31A 111.67(16) . . ?
C22A C21A C26A 118.4(2) . . ?
C22A C21A C12A 122.09(19) . . ?
C26A C21A C12A 119.5(2) . . ?
C21A C22A C23A 120.4(2) . . ?
C24A C23A C22A 120.8(2) . . ?
C23A C24A C25A 119.4(2) . . ?
C24A C25A C26A 120.4(3) . . ?
C25A C26A C21A 120.5(3) . . ?
C32A C31A C36A 118.5(2) . . ?
C32A C31A C19A 122.21(18) . . ?
C36A C31A C19A 119.29(19) . . ?
C33A C32A C31A 121.2(2) . . ?
C32A C33A C34A 119.7(2) . . ?
C35A C34A C33A 119.5(2) . . ?
C34A C35A C36A 120.6(2) . . ?
C35A C36A C31A 120.6(2) . . ?
O3A C41A O4A 125.8(2) . . ?
O3A C41A C11A 124.3(2) . . ?
O4A C41A C11A 109.81(17) . . ?
O4A C42A C43A 105.1(2) . . ?
O2B S1B O1B 115.60(12) . . ?
O2B S1B N1B 113.67(10) . . ?
O1B S1B N1B 109.05(10) . . ?
O2B S1B C1B 110.22(11) . . ?
O1B S1B C1B 112.88(10) . . ?
N1B S1B C1B 93.35(9) . . ?
C41B O4B C42B 117.73(18) . . ?
C11B N1B C19B 124.04(16) . . ?
C11B N1B S1B 115.88(13) . . ?
C19B N1B S1B 120.05(14) . . ?
C6B C1B C2B 123.0(2) . . ?
C6B C1B S1B 110.88(15) . . ?
C2B C1B S1B 126.10(18) . . ?
C3B C2B C1B 117.5(2) . . ?
C2B C3B C4B 120.2(2) . . ?
C5B C4B C3B 121.7(2) . . ?
C4B C5B C6B 118.5(2) . . ?
C1B C6B C5B 119.1(2) . . ?
C1B C6B C11B 114.01(18) . . ?
C5B C6B C11B 126.8(2) . . ?
N1B C11B C6B 104.85(15) . . ?
N1B C11B C12B 110.90(15) . . ?
C6B C11B C12B 113.83(17) . . ?
N1B C11B C41B 111.61(16) . . ?
C6B C11B C41B 105.88(16) . . ?
C12B C11B C41B 109.63(16) . . ?
C13B C12B C21B 109.92(16) . . ?
C13B C12B C11B 109.08(16) . . ?
C21B C12B C11B 115.41(16) . . ?
C18B C13B C14B 119.8(2) . . ?
C18B C13B C12B 121.77(18) . . ?
C14B C13B C12B 118.39(19) . . ?
C15B C14B C13B 120.9(2) . . ?
C16B C15B C14B 119.5(2) . . ?
C15B C16B C17B 120.1(2) . . ?
C16B C17B C18B 120.7(2) . . ?
C13B C18B C17B 119.0(2) . . ?
C13B C18B C19B 123.11(18) . . ?
C17B C18B C19B 117.85(19) . . ?
N1B C19B C18B 110.66(16) . . ?
N1B C19B C31B 112.93(16) . . ?
C18B C19B C31B 111.99(17) . . ?
C22B C21B C26B 118.0(2) . . ?
C22B C21B C12B 118.48(19) . . ?
C26B C21B C12B 123.20(19) . . ?
C21B C22B C23B 121.6(3) . . ?
C24B C23B C22B 119.7(3) . . ?
C23B C24B C25B 119.5(2) . . ?
C24B C25B C26B 120.3(2) . . ?
C21B C26B C25B 120.8(2) . . ?
C36B C31B C32B 119.9(2) . . ?
C36B C31B C19B 118.9(2) . . ?
C32B C31B C19B 121.1(2) . . ?
C31B C32B C33B 119.1(3) . . ?
C34B C33B C32B 120.5(3) . . ?
C35B C34B C33B 120.2(3) . . ?
C34B C35B C36B 120.3(3) . . ?
C31B C36B C35B 120.0(3) . . ?
O3B C41B O4B 125.58(19) . . ?
O3B C41B C11B 124.14(19) . . ?
O4B C41B C11B 110.22(17) . . ?
O4B C42B C43B 105.7(2) . . ?

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
O2A S1A N1A C11A -103.05(16) . . . . ?
O1A S1A N1A C11A 127.30(15) . . . . ?
C1A S1A N1A C11A 10.22(16) . . . . ?
O2A S1A N1A C19A 72.03(17) . . . . ?
O1A S1A N1A C19A -57.62(17) . . . . ?
C1A S1A N1A C19A -174.70(16) . . . . ?
O2A S1A C1A C6A 108.61(17) . . . . ?
O1A S1A C1A C6A -120.09(16) . . . . ?
N1A S1A C1A C6A -7.71(16) . . . . ?
O2A S1A C1A C2A -67.3(2) . . . . ?
O1A S1A C1A C2A 64.0(2) . . . . ?
N1A S1A C1A C2A 176.4(2) . . . . ?
C6A C1A C2A C3A 1.1(3) . . . . ?
S1A C1A C2A C3A 176.53(18) . . . . ?
C1A C2A C3A C4A -1.4(4) . . . . ?
C2A C3A C4A C5A 0.7(4) . . . . ?
C3A C4A C5A C6A 0.4(4) . . . . ?
C2A C1A C6A C5A 0.0(3) . . . . ?
S1A C1A C6A C5A -176.10(17) . . . . ?
C2A C1A C6A C11A 179.6(2) . . . . ?
S1A C1A C6A C11A 3.5(2) . . . . ?
C4A C5A C6A C1A -0.7(3) . . . . ?
C4A C5A C6A C11A 179.7(2) . . . . ?
C19A N1A C11A C6A 175.70(16) . . . . ?
S1A N1A C11A C6A -9.3(2) . . . . ?
C19A N1A C11A C12A 54.8(2) . . . . ?
S1A N1A C11A C12A -130.28(15) . . . . ?
C19A N1A C11A C41A -68.6(2) . . . . ?
S1A N1A C11A C41A 106.40(17) . . . . ?
C1A C6A C11A N1A 3.1(2) . . . . ?
C5A C6A C11A N1A -177.3(2) . . . . ?
C1A C6A C11A C12A 121.71(19) . . . . ?
C5A C6A C11A C12A -58.7(3) . . . . ?
C1A C6A C11A C41A -116.24(19) . . . . ?
C5A C6A C11A C41A 63.4(3) . . . . ?
N1A C11A C12A C13A -48.7(2) . . . . ?
C6A C11A C12A C13A -164.33(16) . . . . ?
C41A C11A C12A C13A 75.64(19) . . . . ?
N1A C11A C12A C21A 76.6(2) . . . . ?
C6A C11A C12A C21A -39.0(2) . . . . ?
C41A C11A C12A C21A -159.06(17) . . . . ?
C21A C12A C13A C18A -95.9(2) . . . . ?
C11A C12A C13A C18A 29.5(3) . . . . ?
C21A C12A C13A C14A 82.7(2) . . . . ?
C11A C12A C13A C14A -152.01(18) . . . . ?
C18A C13A C14A C15A -0.7(3) . . . . ?
C12A C13A C14A C15A -179.27(19) . . . . ?
C13A C14A C15A C16A 2.8(3) . . . . ?
C14A C15A C16A C17A -1.9(4) . . . . ?
C15A C16A C17A C18A -1.2(3) . . . . ?
C14A C13A C18A C17A -2.4(3) . . . . ?
C12A C13A C18A C17A 176.16(18) . . . . ?
C14A C13A C18A C19A 173.82(19) . . . . ?
C12A C13A C18A C19A -7.6(3) . . . . ?
C16A C17A C18A C13A 3.4(3) . . . . ?
C16A C17A C18A C19A -173.1(2) . . . . ?
C11A N1A C19A C18A -31.3(2) . . . . ?
S1A N1A C19A C18A 153.87(14) . . . . ?
C11A N1A C19A C31A 94.8(2) . . . . ?
S1A N1A C19A C31A -79.98(19) . . . . ?
C13A C18A C19A N1A 5.7(3) . . . . ?
C17A C18A C19A N1A -178.01(17) . . . . ?
C13A C18A C19A C31A -121.6(2) . . . . ?
C17A C18A C19A C31A 54.7(2) . . . . ?
C13A C12A C21A C22A 54.0(3) . . . . ?
C11A C12A C21A C22A -69.9(2) . . . . ?
C13A C12A C21A C26A -127.3(2) . . . . ?
C11A C12A C21A C26A 108.7(2) . . . . ?
C26A C21A C22A C23A -2.2(3) . . . . ?
C12A C21A C22A C23A 176.4(2) . . . . ?
C21A C22A C23A C24A 1.6(4) . . . . ?
C22A C23A C24A C25A 0.0(4) . . . . ?
C23A C24A C25A C26A -1.0(4) . . . . ?
C24A C25A C26A C21A 0.4(4) . . . . ?
C22A C21A C26A C25A 1.2(4) . . . . ?
C12A C21A C26A C25A -177.5(2) . . . . ?
N1A C19A C31A C32A -94.9(2) . . . . ?
C18A C19A C31A C32A 30.4(3) . . . . ?
N1A C19A C31A C36A 86.7(2) . . . . ?
C18A C19A C31A C36A -148.03(19) . . . . ?
C36A C31A C32A C33A -0.2(3) . . . . ?
C19A C31A C32A C33A -178.59(19) . . . . ?
C31A C32A C33A C34A 0.4(3) . . . . ?
C32A C33A C34A C35A -0.8(4) . . . . ?
C33A C34A C35A C36A 0.9(4) . . . . ?
C34A C35A C36A C31A -0.7(3) . . . . ?
C32A C31A C36A C35A 0.3(3) . . . . ?
C19A C31A C36A C35A 178.79(19) . . . . ?
C42A O4A C41A O3A -4.9(3) . . . . ?
C42A O4A C41A C11A 178.11(17) . . . . ?
N1A C11A C41A O3A 143.1(2) . . . . ?
C6A C11A C41A O3A -102.9(2) . . . . ?
C12A C11A C41A O3A 20.5(3) . . . . ?
N1A C11A C41A O4A -39.8(2) . . . . ?
C6A C11A C41A O4A 74.2(2) . . . . ?
C12A C11A C41A O4A -162.41(17) . . . . ?
C41A O4A C42A C43A -173.8(2) . . . . ?
O2B S1B N1B C11B -105.18(16) . . . . ?
O1B S1B N1B C11B 124.24(15) . . . . ?
C1B S1B N1B C11B 8.63(15) . . . . ?
O2B S1B N1B C19B 76.54(18) . . . . ?
O1B S1B N1B C19B -54.04(18) . . . . ?
C1B S1B N1B C19B -169.65(15) . . . . ?
O2B S1B C1B C6B 113.68(16) . . . . ?
O1B S1B C1B C6B -115.38(15) . . . . ?
N1B S1B C1B C6B -3.07(15) . . . . ?
O2B S1B C1B C2B -64.3(2) . . . . ?
O1B S1B C1B C2B 66.6(2) . . . . ?
N1B S1B C1B C2B 178.90(19) . . . . ?
C6B C1B C2B C3B 1.3(3) . . . . ?
S1B C1B C2B C3B 179.13(17) . . . . ?
C1B C2B C3B C4B 0.0(3) . . . . ?
C2B C3B C4B C5B -1.1(4) . . . . ?
C3B C4B C5B C6B 0.9(3) . . . . ?
C2B C1B C6B C5B -1.6(3) . . . . ?
S1B C1B C6B C5B -179.66(16) . . . . ?
C2B C1B C6B C11B 175.12(19) . . . . ?
S1B C1B C6B C11B -3.0(2) . . . . ?
C4B C5B C6B C1B 0.4(3) . . . . ?
C4B C5B C6B C11B -175.8(2) . . . . ?
C19B N1B C11B C6B 167.23(17) . . . . ?
S1B N1B C11B C6B -11.0(2) . . . . ?
C19B N1B C11B C12B 44.0(2) . . . . ?
S1B N1B C11B C12B -134.24(14) . . . . ?
C19B N1B C11B C41B -78.6(2) . . . . ?
S1B N1B C11B C41B 103.21(17) . . . . ?
C1B C6B C11B N1B 8.4(2) . . . . ?
C5B C6B C11B N1B -175.21(19) . . . . ?
C1B C6B C11B C12B 129.77(18) . . . . ?
C5B C6B C11B C12B -53.8(3) . . . . ?
C1B C6B C11B C41B -109.73(18) . . . . ?
C5B C6B C11B C41B 66.7(3) . . . . ?
N1B C11B C12B C13B -50.4(2) . . . . ?
C6B C11B C12B C13B -168.35(16) . . . . ?
C41B C11B C12B C13B 73.3(2) . . . . ?
N1B C11B C12B C21B 73.9(2) . . . . ?
C6B C11B C12B C21B -44.1(2) . . . . ?
C41B C11B C12B C21B -162.43(16) . . . . ?
C21B C12B C13B C18B -94.2(2) . . . . ?
C11B C12B C13B C18B 33.3(2) . . . . ?
C21B C12B C13B C14B 83.5(2) . . . . ?
C11B C12B C13B C14B -149.01(19) . . . . ?
C18B C13B C14B C15B 1.2(3) . . . . ?
C12B C13B C14B C15B -176.6(2) . . . . ?
C13B C14B C15B C16B -0.3(4) . . . . ?
C14B C15B C16B C17B -0.6(4) . . . . ?
C15B C16B C17B C18B 0.5(4) . . . . ?
C14B C13B C18B C17B -1.3(3) . . . . ?
C12B C13B C18B C17B 176.43(19) . . . . ?
C14B C13B C18B C19B 179.6(2) . . . . ?
C12B C13B C18B C19B -2.7(3) . . . . ?
C16B C17B C18B C13B 0.4(3) . . . . ?
C16B C17B C18B C19B 179.6(2) . . . . ?
C11B N1B C19B C18B -12.9(3) . . . . ?
S1B N1B C19B C18B 165.27(14) . . . . ?
C11B N1B C19B C31B 113.6(2) . . . . ?
S1B N1B C19B C31B -68.3(2) . . . . ?
C13B C18B C19B N1B -9.3(3) . . . . ?
C17B C18B C19B N1B 171.51(18) . . . . ?
C13B C18B C19B C31B -136.3(2) . . . . ?
C17B C18B C19B C31B 44.5(3) . . . . ?
C13B C12B C21B C22B -114.0(3) . . . . ?
C11B C12B C21B C22B 122.1(3) . . . . ?
C13B C12B C21B C26B 59.2(3) . . . . ?
C11B C12B C21B C26B -64.6(3) . . . . ?
C26B C21B C22B C23B 0.0(6) . . . . ?
C12B C21B C22B C23B 173.6(4) . . . . ?
C21B C22B C23B C24B 1.2(7) . . . . ?
C22B C23B C24B C25B -0.7(6) . . . . ?
C23B C24B C25B C26B -0.8(5) . . . . ?
C22B C21B C26B C25B -1.6(4) . . . . ?
C12B C21B C26B C25B -174.9(2) . . . . ?
C24B C25B C26B C21B 2.0(5) . . . . ?
N1B C19B C31B C36B 103.7(2) . . . . ?
C18B C19B C31B C36B -130.5(2) . . . . ?
N1B C19B C31B C32B -78.2(3) . . . . ?
C18B C19B C31B C32B 47.5(3) . . . . ?
C36B C31B C32B C33B -1.3(4) . . . . ?
C19B C31B C32B C33B -179.3(2) . . . . ?
C31B C32B C33B C34B 1.0(4) . . . . ?
C32B C33B C34B C35B 0.1(5) . . . . ?
C33B C34B C35B C36B -1.0(4) . . . . ?
C32B C31B C36B C35B 0.4(4) . . . . ?
C19B C31B C36B C35B 178.5(2) . . . . ?
C34B C35B C36B C31B 0.7(4) . . . . ?
C42B O4B C41B O3B -2.9(3) . . . . ?
C42B O4B C41B C11B 179.95(18) . . . . ?
N1B C11B C41B O3B 143.6(2) . . . . ?
C6B C11B C41B O3B -102.9(2) . . . . ?
C12B C11B C41B O3B 20.3(3) . . . . ?
N1B C11B C41B O4B -39.3(2) . . . . ?
C6B C11B C41B O4B 74.3(2) . . . . ?
C12B C11B C41B O4B -162.53(17) . . . . ?
C41B O4B C42B C43B 176.9(2) . . . . ?

_refine_diff_density_max         0.200
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.045


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, PE'
####################################################################### 
# 
# 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_way014
_database_code_depnum_ccdc_archive 'CCDC 2130299'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2SC02721F 2022
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2021-12-21 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H27 N O5 S'
_chemical_formula_sum            'C30 H27 N O5 S'
_chemical_formula_weight         513.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   9.4559(3)
_cell_length_b                   16.0249(5)
_cell_length_c                   16.2168(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2457.33(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9120
_cell_measurement_theta_min      3.88
_cell_measurement_theta_max      80.08

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.567
_exptl_crystal_size_mid          0.387
_exptl_crystal_size_min          0.304
_exptl_absorpt_coefficient_mu    1.526
_shelx_estimated_absorpt_T_min   0.478
_shelx_estimated_absorpt_T_max   0.654
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7850
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10089
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.878
_diffrn_reflns_theta_max         80.535
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             4900
_reflns_number_gt                4740
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.686
_reflns_Friedel_fraction_max     0.850
_reflns_Friedel_fraction_full    0.912

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+0.5760P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1859 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.032(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4900
_refine_ls_number_parameters     343
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0906
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.16078(6) 0.68831(3) 0.48013(3) 0.02072(14) Uani 1 1 d . . . . .
O1 O 0.4507(2) 0.52483(12) 0.53366(12) 0.0312(4) Uani 1 1 d . . . . .
O2 O 0.3332(2) 0.46019(11) 0.63561(12) 0.0286(4) Uani 1 1 d . . . . .
O3 O 0.2110(2) 0.49388(12) 0.83023(13) 0.0327(4) Uani 1 1 d D . . . .
H3O H 0.241(4) 0.4460(14) 0.843(2) 0.063(14) Uiso 1 1 d D . . . .
O4 O 0.1161(2) 0.77257(11) 0.49369(12) 0.0304(4) Uani 1 1 d . . . . .
O5 O 0.1949(2) 0.66711(12) 0.39608(11) 0.0306(4) Uani 1 1 d . . . . .
N1 N 0.2923(2) 0.66213(13) 0.54142(13) 0.0212(4) Uani 1 1 d D . . . .
H1N H 0.368(3) 0.649(2) 0.5118(19) 0.031(9) Uiso 1 1 d D . . . .
C1 C 0.2670(3) 0.62695(14) 0.69484(14) 0.0186(4) Uani 1 1 d . . . . .
H1 H 0.199548 0.591488 0.726887 0.022 Uiso 1 1 calc R U . . .
C2 C 0.2573(3) 0.59624(14) 0.60181(15) 0.0196(5) Uani 1 1 d . . . . .
C3 C 0.3597(3) 0.52326(15) 0.58506(15) 0.0227(5) Uani 1 1 d . . . . .
C4 C 0.4277(4) 0.38834(19) 0.6284(2) 0.0396(7) Uani 1 1 d . . . . .
H4A H 0.522168 0.402191 0.650911 0.048 Uiso 1 1 calc R U . . .
H4B H 0.438679 0.372252 0.569829 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3640(4) 0.3193(2) 0.6756(3) 0.0492(9) Uani 1 1 d . . . . .
H5A H 0.421522 0.268925 0.668783 0.074 Uiso 1 1 calc R U . . .
H5B H 0.268076 0.308772 0.655271 0.074 Uiso 1 1 calc R U . . .
H5C H 0.360104 0.334405 0.734122 0.074 Uiso 1 1 calc R U . . .
C11 C 0.4118(3) 0.61433(14) 0.73411(16) 0.0209(5) Uani 1 1 d . . . . .
C12 C 0.5344(3) 0.63654(16) 0.69191(17) 0.0251(5) Uani 1 1 d . . . . .
H12 H 0.527005 0.659711 0.638168 0.030 Uiso 1 1 calc R U . . .
C13 C 0.6676(3) 0.62554(18) 0.7268(2) 0.0341(6) Uani 1 1 d . . . . .
H13 H 0.750077 0.641320 0.697214 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6787(3) 0.59138(18) 0.8049(2) 0.0370(7) Uani 1 1 d . . . . .
H14 H 0.769180 0.582734 0.828811 0.044 Uiso 1 1 calc R U . . .
C15 C 0.5582(3) 0.56988(17) 0.84801(19) 0.0329(6) Uani 1 1 d . . . . .
H15 H 0.567161 0.547218 0.901885 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4233(3) 0.58062(15) 0.81438(17) 0.0243(5) Uani 1 1 d . . . . .
C17 C 0.2969(3) 0.55666(16) 0.86757(16) 0.0260(5) Uani 1 1 d . . . . .
H17 H 0.334759 0.532927 0.920142 0.031 Uiso 1 1 calc DR U . . .
C18 C 0.2045(3) 0.63131(16) 0.89029(15) 0.0263(5) Uani 1 1 d . . . . .
C19 C 0.2680(3) 0.70743(17) 0.90972(18) 0.0314(6) Uani 1 1 d . . . . .
H19 H 0.368069 0.712573 0.907796 0.038 Uiso 1 1 calc R U . . .
C20 C 0.1861(4) 0.77554(19) 0.93181(19) 0.0379(7) Uani 1 1 d . . . . .
H20 H 0.230480 0.826861 0.945563 0.045 Uiso 1 1 calc R U . . .
C21 C 0.0408(4) 0.7695(2) 0.93400(19) 0.0391(7) Uani 1 1 d . . . . .
H21 H -0.015278 0.816610 0.948071 0.047 Uiso 1 1 calc R U . . .
C22 C -0.0223(4) 0.6939(2) 0.91541(19) 0.0380(6) Uani 1 1 d . . . . .
H22 H -0.122378 0.689071 0.917269 0.046 Uiso 1 1 calc R U . . .
C23 C 0.0594(4) 0.62491(19) 0.89400(18) 0.0340(6) Uani 1 1 d . . . . .
H23 H 0.014772 0.573211 0.881906 0.041 Uiso 1 1 calc R U . . .
C31 C 0.2115(3) 0.71590(15) 0.70054(14) 0.0216(5) Uani 1 1 d . . . . .
C32 C 0.0659(3) 0.72889(19) 0.70553(17) 0.0292(6) Uani 1 1 d . . . . .
H32 H 0.004019 0.682332 0.709071 0.035 Uiso 1 1 calc R U . . .
C33 C 0.0102(4) 0.8094(2) 0.70537(19) 0.0388(7) Uani 1 1 d . . . . .
H33 H -0.089196 0.817469 0.707855 0.047 Uiso 1 1 calc R U . . .
C34 C 0.0996(4) 0.87759(19) 0.70161(19) 0.0408(8) Uani 1 1 d . . . . .
H34 H 0.061923 0.932542 0.700775 0.049 Uiso 1 1 calc R U . . .
C35 C 0.2441(4) 0.86515(18) 0.69907(19) 0.0375(7) Uani 1 1 d . . . . .
H35 H 0.305989 0.911836 0.698067 0.045 Uiso 1 1 calc R U . . .
C36 C 0.2995(3) 0.78490(16) 0.69798(16) 0.0277(6) Uani 1 1 d . . . . .
H36 H 0.399053 0.777259 0.695444 0.033 Uiso 1 1 calc R U . . .
C41 C 0.1056(3) 0.57045(14) 0.58384(15) 0.0193(5) Uani 1 1 d . . . . .
C42 C 0.0404(3) 0.61760(13) 0.52311(15) 0.0204(4) Uani 1 1 d . . . . .
C43 C -0.1002(3) 0.60951(16) 0.50197(16) 0.0256(5) Uani 1 1 d . . . . .
H43 H -0.141509 0.643780 0.460693 0.031 Uiso 1 1 calc R U . . .
C44 C -0.1791(3) 0.54953(18) 0.54311(18) 0.0300(6) Uani 1 1 d . . . . .
H44 H -0.276274 0.541910 0.530285 0.036 Uiso 1 1 calc R U . . .
C45 C -0.1149(3) 0.50073(17) 0.60317(18) 0.0299(6) Uani 1 1 d . . . . .
H45 H -0.169561 0.459331 0.630412 0.036 Uiso 1 1 calc R U . . .
C46 C 0.0260(3) 0.51020(16) 0.62482(16) 0.0254(5) Uani 1 1 d . . . . .
H46 H 0.067172 0.476464 0.666568 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O4 1.4319(18) . ?
S1 O5 1.4412(19) . ?
S1 N1 1.646(2) . ?
S1 C42 1.751(2) . ?
O1 C3 1.198(3) . ?
O2 C3 1.325(3) . ?
O2 C4 1.462(3) . ?
O3 C17 1.427(3) . ?
O3 H3O 0.84(2) . ?
N1 C2 1.478(3) . ?
N1 H1N 0.89(2) . ?
C1 C31 1.522(3) . ?
C1 C11 1.524(3) . ?
C1 C2 1.589(3) . ?
C1 H1 1.0000 . ?
C2 C41 1.521(3) . ?
C2 C3 1.542(3) . ?
C4 C5 1.473(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 C12 1.393(4) . ?
C11 C16 1.414(4) . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.523(4) . ?
C17 C18 1.526(4) . ?
C17 H17 1.0000 . ?
C18 C23 1.378(5) . ?
C18 C19 1.396(4) . ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C31 C36 1.384(4) . ?
C31 C32 1.395(4) . ?
C32 C33 1.394(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.386(3) . ?
C41 C46 1.393(3) . ?
C42 C43 1.379(4) . ?
C43 C44 1.388(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(4) . ?
C45 H45 0.9500 . ?
C46 H46 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
O4 S1 O5 115.70(12) . . ?
O4 S1 N1 111.74(12) . . ?
O5 S1 N1 109.99(12) . . ?
O4 S1 C42 110.93(12) . . ?
O5 S1 C42 111.69(12) . . ?
N1 S1 C42 94.92(11) . . ?
C3 O2 C4 115.8(2) . . ?
C17 O3 H3O 110.1(19) . . ?
C2 N1 S1 114.41(17) . . ?
C2 N1 H1N 112(2) . . ?
S1 N1 H1N 110(2) . . ?
C31 C1 C11 114.1(2) . . ?
C31 C1 C2 109.13(19) . . ?
C11 C1 C2 114.0(2) . . ?
C31 C1 H1 106.3 . . ?
C11 C1 H1 106.3 . . ?
C2 C1 H1 106.3 . . ?
N1 C2 C41 106.15(19) . . ?
N1 C2 C3 106.54(19) . . ?
C41 C2 C3 110.63(19) . . ?
N1 C2 C1 113.26(19) . . ?
C41 C2 C1 108.68(19) . . ?
C3 C2 C1 111.45(19) . . ?
O1 C3 O2 125.6(2) . . ?
O1 C3 C2 123.9(2) . . ?
O2 C3 C2 110.5(2) . . ?
O2 C4 C5 107.4(3) . . ?
O2 C4 H4A 110.2 . . ?
C5 C4 H4A 110.2 . . ?
O2 C4 H4B 110.2 . . ?
C5 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 C11 C16 119.1(2) . . ?
C12 C11 C1 120.6(2) . . ?
C16 C11 C1 120.3(2) . . ?
C13 C12 C11 121.4(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 121.6(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C11 118.4(3) . . ?
C15 C16 C17 117.7(2) . . ?
C11 C16 C17 123.9(2) . . ?
O3 C17 C16 112.6(2) . . ?
O3 C17 C18 109.2(2) . . ?
C16 C17 C18 112.8(2) . . ?
O3 C17 H17 107.3 . . ?
C16 C17 H17 107.3 . . ?
C18 C17 H17 107.3 . . ?
C23 C18 C19 119.0(3) . . ?
C23 C18 C17 121.5(3) . . ?
C19 C18 C17 119.6(3) . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.1(3) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C21 C22 C23 120.7(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 120.3(3) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C36 C31 C32 118.4(2) . . ?
C36 C31 C1 122.6(2) . . ?
C32 C31 C1 118.9(2) . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 119.5(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.8(3) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C42 C41 C46 118.4(2) . . ?
C42 C41 C2 114.1(2) . . ?
C46 C41 C2 127.4(2) . . ?
C43 C42 C41 123.7(2) . . ?
C43 C42 S1 126.1(2) . . ?
C41 C42 S1 110.27(19) . . ?
C42 C43 C44 117.7(2) . . ?
C42 C43 H43 121.2 . . ?
C44 C43 H43 121.2 . . ?
C43 C44 C45 119.5(3) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C46 C45 C44 122.4(3) . . ?
C46 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
C45 C46 C41 118.3(3) . . ?
C45 C46 H46 120.8 . . ?
C41 C46 H46 120.8 . . ?

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
O4 S1 N1 C2 114.67(18) . . . . ?
O5 S1 N1 C2 -115.41(18) . . . . ?
C42 S1 N1 C2 -0.19(19) . . . . ?
S1 N1 C2 C41 2.6(2) . . . . ?
S1 N1 C2 C3 120.53(18) . . . . ?
S1 N1 C2 C1 -116.60(19) . . . . ?
C31 C1 C2 N1 38.3(3) . . . . ?
C11 C1 C2 N1 -90.7(2) . . . . ?
C31 C1 C2 C41 -79.4(2) . . . . ?
C11 C1 C2 C41 151.61(19) . . . . ?
C31 C1 C2 C3 158.4(2) . . . . ?
C11 C1 C2 C3 29.4(3) . . . . ?
C4 O2 C3 O1 2.1(4) . . . . ?
C4 O2 C3 C2 -177.3(2) . . . . ?
N1 C2 C3 O1 2.1(3) . . . . ?
C41 C2 C3 O1 117.0(3) . . . . ?
C1 C2 C3 O1 -121.9(3) . . . . ?
N1 C2 C3 O2 -178.5(2) . . . . ?
C41 C2 C3 O2 -63.5(3) . . . . ?
C1 C2 C3 O2 57.5(3) . . . . ?
C3 O2 C4 C5 -168.1(3) . . . . ?
C31 C1 C11 C12 -80.4(3) . . . . ?
C2 C1 C11 C12 45.9(3) . . . . ?
C31 C1 C11 C16 98.9(3) . . . . ?
C2 C1 C11 C16 -134.7(2) . . . . ?
C16 C11 C12 C13 0.6(4) . . . . ?
C1 C11 C12 C13 180.0(2) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C13 C14 C15 -1.1(4) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C14 C15 C16 C11 0.1(4) . . . . ?
C14 C15 C16 C17 -178.8(3) . . . . ?
C12 C11 C16 C15 -0.8(3) . . . . ?
C1 C11 C16 C15 179.8(2) . . . . ?
C12 C11 C16 C17 178.0(2) . . . . ?
C1 C11 C16 C17 -1.4(4) . . . . ?
C15 C16 C17 O3 -120.9(2) . . . . ?
C11 C16 C17 O3 60.4(3) . . . . ?
C15 C16 C17 C18 114.9(3) . . . . ?
C11 C16 C17 C18 -63.8(3) . . . . ?
O3 C17 C18 C23 16.4(3) . . . . ?
C16 C17 C18 C23 142.4(3) . . . . ?
O3 C17 C18 C19 -165.2(2) . . . . ?
C16 C17 C18 C19 -39.2(3) . . . . ?
C23 C18 C19 C20 -0.5(4) . . . . ?
C17 C18 C19 C20 -178.9(3) . . . . ?
C18 C19 C20 C21 -0.8(5) . . . . ?
C19 C20 C21 C22 1.3(5) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C19 C18 C23 C22 1.1(4) . . . . ?
C17 C18 C23 C22 179.6(3) . . . . ?
C21 C22 C23 C18 -0.6(5) . . . . ?
C11 C1 C31 C36 33.4(3) . . . . ?
C2 C1 C31 C36 -95.5(3) . . . . ?
C11 C1 C31 C32 -149.0(2) . . . . ?
C2 C1 C31 C32 82.1(3) . . . . ?
C36 C31 C32 C33 1.9(4) . . . . ?
C1 C31 C32 C33 -175.8(2) . . . . ?
C31 C32 C33 C34 -1.1(4) . . . . ?
C32 C33 C34 C35 -0.8(5) . . . . ?
C33 C34 C35 C36 1.8(5) . . . . ?
C32 C31 C36 C35 -1.0(4) . . . . ?
C1 C31 C36 C35 176.6(2) . . . . ?
C34 C35 C36 C31 -0.9(5) . . . . ?
N1 C2 C41 C42 -4.5(3) . . . . ?
C3 C2 C41 C42 -119.7(2) . . . . ?
C1 C2 C41 C42 117.6(2) . . . . ?
N1 C2 C41 C46 -179.9(2) . . . . ?
C3 C2 C41 C46 64.9(3) . . . . ?
C1 C2 C41 C46 -57.8(3) . . . . ?
C46 C41 C42 C43 1.4(4) . . . . ?
C2 C41 C42 C43 -174.4(2) . . . . ?
C46 C41 C42 S1 -179.64(19) . . . . ?
C2 C41 C42 S1 4.5(3) . . . . ?
O4 S1 C42 C43 60.8(2) . . . . ?
O5 S1 C42 C43 -69.8(2) . . . . ?
N1 S1 C42 C43 176.4(2) . . . . ?
O4 S1 C42 C41 -118.08(18) . . . . ?
O5 S1 C42 C41 111.24(19) . . . . ?
N1 S1 C42 C41 -2.55(19) . . . . ?
C41 C42 C43 C44 -1.3(4) . . . . ?
S1 C42 C43 C44 179.96(19) . . . . ?
C42 C43 C44 C45 0.1(4) . . . . ?
C43 C44 C45 C46 0.9(4) . . . . ?
C44 C45 C46 C41 -0.7(4) . . . . ?
C42 C41 C46 C45 -0.4(4) . . . . ?
C2 C41 C46 C45 174.8(2) . . . . ?

_refine_diff_density_max         0.234
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.049


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, Hexane'
####################################################################### 
# 
# 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_way007
_database_code_depnum_ccdc_archive 'CCDC 2081680'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2SC02721F 2022
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2021-05-04 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C30 H25 N O5 S)'
_chemical_formula_sum            'C60 H50 N2 O10 S2'
_chemical_formula_weight         1023.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   12.1285(12)
_cell_length_b                   14.0298(14)
_cell_length_c                   15.1633(17)
_cell_angle_alpha                90
_cell_angle_beta                 104.928(4)
_cell_angle_gamma                90
_cell_volume                     2493.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9132
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.54

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.661
_exptl_crystal_size_mid          0.484
_exptl_crystal_size_min          0.290
_exptl_absorpt_coefficient_mu    0.172
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9149
_exptl_absorpt_correction_T_max  0.9984
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49702
_diffrn_reflns_av_unetI/netI     0.1048
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.264
_diffrn_reflns_theta_max         27.567
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             10901
_reflns_number_gt                7797
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_max     0.918
_reflns_Friedel_fraction_full    0.954

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+0.2327P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2857 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.022(19)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10901
_refine_ls_number_parameters     677
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1180
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.00888(9) 0.81180(7) 0.67594(6) 0.0314(2) Uani 1 1 d . . . . .
O1A O -0.0391(3) 0.8919(2) 0.7121(2) 0.0484(8) Uani 1 1 d . . . . .
O2A O 0.0457(3) 0.7331(2) 0.7359(2) 0.0472(8) Uani 1 1 d . . . . .
O3A O 0.0824(2) 1.00750(17) 0.53453(18) 0.0346(6) Uani 1 1 d . . . . .
O4A O 0.0647(2) 0.93062(17) 0.40154(18) 0.0313(6) Uani 1 1 d . . . . .
O5A O 0.4127(3) 0.6419(2) 0.41887(19) 0.0447(8) Uani 1 1 d . . . . .
N1A N 0.1148(3) 0.8500(2) 0.6336(2) 0.0264(7) Uani 1 1 d D . . . .
H1NA H 0.123(3) 0.9097(19) 0.647(3) 0.042(12) Uiso 1 1 d D . . . .
C1A C -0.0772(3) 0.7731(2) 0.5715(2) 0.0249(8) Uani 1 1 d . . . . .
C2A C -0.1864(3) 0.7347(3) 0.5560(3) 0.0366(10) Uani 1 1 d . . . . .
H2A H -0.222118 0.726558 0.604327 0.044 Uiso 1 1 calc R U . . .
C3A C -0.2401(3) 0.7092(3) 0.4685(3) 0.0385(10) Uani 1 1 d . . . . .
H3A H -0.315321 0.684014 0.455385 0.046 Uiso 1 1 calc R U . . .
C4A C -0.1865(3) 0.7195(3) 0.3982(3) 0.0353(10) Uani 1 1 d . . . . .
H4A H -0.225044 0.700017 0.338173 0.042 Uiso 1 1 calc R U . . .
C5A C -0.0773(3) 0.7578(2) 0.4144(3) 0.0277(8) Uani 1 1 d . . . . .
H5A H -0.041034 0.764651 0.366197 0.033 Uiso 1 1 calc R U . . .
C6A C -0.0225(3) 0.7859(2) 0.5030(2) 0.0212(7) Uani 1 1 d . . . . .
C7A C 0.0933(3) 0.8351(2) 0.5342(2) 0.0218(8) Uani 1 1 d . . . . .
C8A C 0.0805(3) 0.9360(2) 0.4907(3) 0.0257(8) Uani 1 1 d . . . . .
C9A C 0.0443(4) 1.0222(3) 0.3517(3) 0.0443(11) Uani 1 1 d . . . . .
H9AA H -0.000340 1.065662 0.380565 0.053 Uiso 1 1 calc R U . . .
H9AB H 0.117726 1.053284 0.352137 0.053 Uiso 1 1 calc R U . . .
C10A C -0.0194(5) 1.0002(3) 0.2577(3) 0.0721(18) Uani 1 1 d . . . . .
H10A H -0.038202 1.059620 0.223082 0.108 Uiso 1 1 calc R U . . .
H10B H -0.089967 0.966526 0.258447 0.108 Uiso 1 1 calc R U . . .
H10C H 0.027310 0.959882 0.228896 0.108 Uiso 1 1 calc R U . . .
C11A C 0.1877(3) 0.7762(2) 0.5057(2) 0.0215(7) Uani 1 1 d . . . . .
H11A H 0.154628 0.758687 0.440286 0.026 Uiso 1 1 calc R U . . .
C12A C 0.2144(3) 0.6820(2) 0.5568(2) 0.0232(8) Uani 1 1 d . . . . .
C13A C 0.2847(3) 0.6765(3) 0.6440(3) 0.0311(9) Uani 1 1 d . . . . .
H13A H 0.312270 0.733487 0.675986 0.037 Uiso 1 1 calc R U . . .
C14A C 0.3159(4) 0.5886(3) 0.6860(3) 0.0402(10) Uani 1 1 d . . . . .
H14A H 0.363995 0.586056 0.746259 0.048 Uiso 1 1 calc R U . . .
C15A C 0.2772(4) 0.5056(3) 0.6401(3) 0.0403(11) Uani 1 1 d . . . . .
H15A H 0.299662 0.445651 0.668004 0.048 Uiso 1 1 calc R U . . .
C16A C 0.2060(4) 0.5101(3) 0.5536(3) 0.0389(11) Uani 1 1 d . . . . .
H16A H 0.178888 0.452821 0.521932 0.047 Uiso 1 1 calc R U . . .
C17A C 0.1733(3) 0.5972(3) 0.5122(3) 0.0300(9) Uani 1 1 d . . . . .
H17A H 0.122440 0.599302 0.452914 0.036 Uiso 1 1 calc R U . . .
C21A C 0.2978(3) 0.8312(2) 0.5079(2) 0.0236(8) Uani 1 1 d . . . . .
C22A C 0.3327(3) 0.9115(3) 0.5617(3) 0.0308(9) Uani 1 1 d . . . . .
H22A H 0.286678 0.934197 0.599371 0.037 Uiso 1 1 calc R U . . .
C23A C 0.4333(3) 0.9593(3) 0.5618(3) 0.0375(10) Uani 1 1 d . . . . .
H23A H 0.454408 1.014768 0.598234 0.045 Uiso 1 1 calc R U . . .
C24A C 0.5021(3) 0.9263(3) 0.5091(3) 0.0389(10) Uani 1 1 d . . . . .
H24A H 0.570282 0.959308 0.508233 0.047 Uiso 1 1 calc R U . . .
C25A C 0.4712(3) 0.8446(3) 0.4573(3) 0.0332(9) Uani 1 1 d . . . . .
H25A H 0.520327 0.820132 0.422979 0.040 Uiso 1 1 calc R U . . .
C26A C 0.3691(3) 0.7979(2) 0.4548(2) 0.0238(8) Uani 1 1 d . . . . .
C31A C 0.3465(3) 0.7078(3) 0.3990(3) 0.0281(9) Uani 1 1 d . . . . .
C32A C 0.2471(3) 0.7017(3) 0.3177(3) 0.0281(8) Uani 1 1 d . . . . .
C33A C 0.1987(3) 0.7823(3) 0.2707(3) 0.0380(10) Uani 1 1 d . . . . .
H33A H 0.224603 0.843858 0.292845 0.046 Uiso 1 1 calc R U . . .
C34A C 0.1119(4) 0.7727(4) 0.1906(3) 0.0508(13) Uani 1 1 d . . . . .
H34A H 0.079682 0.827687 0.157104 0.061 Uiso 1 1 calc R U . . .
C35A C 0.0727(4) 0.6830(5) 0.1601(3) 0.0556(14) Uani 1 1 d . . . . .
H35A H 0.014185 0.676371 0.105127 0.067 Uiso 1 1 calc R U . . .
C36A C 0.1174(4) 0.6044(4) 0.2084(3) 0.0567(14) Uani 1 1 d . . . . .
H36A H 0.088458 0.543118 0.187757 0.068 Uiso 1 1 calc R U . . .
C37A C 0.2039(4) 0.6126(3) 0.2866(3) 0.0443(11) Uani 1 1 d . . . . .
H37A H 0.234500 0.556964 0.319701 0.053 Uiso 1 1 calc R U . . .
S1B S 0.47336(8) 0.28024(8) -0.18222(7) 0.0387(3) Uani 1 1 d . . . . .
O1B O 0.5126(3) 0.3559(3) -0.2290(2) 0.0684(11) Uani 1 1 d . . . . .
O2B O 0.4283(3) 0.1976(3) -0.2352(2) 0.0571(9) Uani 1 1 d . . . . .
O3B O 0.4254(2) 0.47807(19) -0.0258(2) 0.0513(9) Uani 1 1 d . . . . .
O4B O 0.4526(3) 0.39535(19) 0.1055(2) 0.0482(8) Uani 1 1 d . . . . .
O5B O 0.0890(2) 0.1116(2) 0.08027(19) 0.0431(8) Uani 1 1 d . . . . .
N1B N 0.3783(3) 0.3236(2) -0.1305(2) 0.0323(8) Uani 1 1 d D . . . .
H1NB H 0.372(3) 0.3841(18) -0.140(3) 0.036(12) Uiso 1 1 d D . . . .
C1B C 0.5709(3) 0.2453(3) -0.0824(3) 0.0256(8) Uani 1 1 d . . . . .
C2B C 0.6803(3) 0.2113(3) -0.0739(3) 0.0331(9) Uani 1 1 d . . . . .
H2B H 0.709686 0.204403 -0.125936 0.040 Uiso 1 1 calc R U . . .
C3B C 0.7454(3) 0.1876(3) 0.0117(3) 0.0342(10) Uani 1 1 d . . . . .
H3B H 0.821605 0.166116 0.019473 0.041 Uiso 1 1 calc R U . . .
C4B C 0.7000(3) 0.1950(3) 0.0872(3) 0.0345(9) Uani 1 1 d . . . . .
H4B H 0.744852 0.176381 0.145744 0.041 Uiso 1 1 calc R U . . .
C5B C 0.5896(3) 0.2296(3) 0.0778(3) 0.0290(9) Uani 1 1 d . . . . .
H5B H 0.558930 0.234441 0.129341 0.035 Uiso 1 1 calc R U . . .
C6B C 0.5258(3) 0.2565(2) -0.0078(2) 0.0220(8) Uani 1 1 d . . . . .
C7B C 0.4089(3) 0.3064(2) -0.0310(2) 0.0237(8) Uani 1 1 d . . . . .
C8B C 0.4286(3) 0.4049(3) 0.0158(3) 0.0359(10) Uani 1 1 d . . . . .
C9B C 0.4802(5) 0.4824(4) 0.1631(5) 0.084(2) Uani 1 1 d . . . . .
H9BA H 0.553235 0.473117 0.209844 0.101 Uiso 1 1 calc R U . . .
H9BB H 0.489004 0.537442 0.124669 0.101 Uiso 1 1 calc R U . . .
C10B C 0.3930(5) 0.5011(4) 0.2060(4) 0.0755(18) Uani 1 1 d . . . . .
H10D H 0.410913 0.559452 0.242327 0.113 Uiso 1 1 calc R U . . .
H10E H 0.386585 0.447594 0.245897 0.113 Uiso 1 1 calc R U . . .
H10F H 0.320633 0.509245 0.159598 0.113 Uiso 1 1 calc R U . . .
C11B C 0.3179(3) 0.2479(2) 0.0023(2) 0.0217(8) Uani 1 1 d . . . . .
H11B H 0.355566 0.229547 0.066769 0.026 Uiso 1 1 calc R U . . .
C12B C 0.2867(3) 0.1542(2) -0.0492(3) 0.0232(8) Uani 1 1 d . . . . .
C13B C 0.3271(3) 0.0687(2) -0.0069(3) 0.0282(8) Uani 1 1 d . . . . .
H13B H 0.378540 0.069663 0.052121 0.034 Uiso 1 1 calc R U . . .
C14B C 0.2937(3) -0.0180(3) -0.0493(3) 0.0362(10) Uani 1 1 d . . . . .
H14B H 0.320502 -0.075817 -0.018575 0.043 Uiso 1 1 calc R U . . .
C15B C 0.2218(4) -0.0204(3) -0.1360(3) 0.0387(10) Uani 1 1 d . . . . .
H15B H 0.199285 -0.079683 -0.165493 0.046 Uiso 1 1 calc R U . . .
C16B C 0.1828(3) 0.0641(3) -0.1795(3) 0.0384(10) Uani 1 1 d . . . . .
H16B H 0.134144 0.062947 -0.239610 0.046 Uiso 1 1 calc R U . . .
C17B C 0.2139(3) 0.1506(3) -0.1365(3) 0.0305(9) Uani 1 1 d . . . . .
H17B H 0.185231 0.208127 -0.166887 0.037 Uiso 1 1 calc R U . . .
C21B C 0.2110(3) 0.3043(2) 0.0068(2) 0.0212(7) Uani 1 1 d . . . . .
C22B C 0.1788(3) 0.3899(3) -0.0398(3) 0.0280(8) Uani 1 1 d . . . . .
H22B H 0.221665 0.413123 -0.079538 0.034 Uiso 1 1 calc R U . . .
C23B C 0.0857(3) 0.4417(3) -0.0292(3) 0.0307(9) Uani 1 1 d . . . . .
H23B H 0.067531 0.500875 -0.059905 0.037 Uiso 1 1 calc R U . . .
C24B C 0.0193(3) 0.4083(3) 0.0250(3) 0.0323(9) Uani 1 1 d . . . . .
H24B H -0.043608 0.444579 0.032886 0.039 Uiso 1 1 calc R U . . .
C25B C 0.0455(3) 0.3210(3) 0.0683(2) 0.0290(8) Uani 1 1 d . . . . .
H25B H -0.001999 0.295880 0.103690 0.035 Uiso 1 1 calc R U . . .
C26B C 0.1405(3) 0.2700(2) 0.0603(2) 0.0234(8) Uani 1 1 d . . . . .
C31B C 0.1579(3) 0.1746(3) 0.1079(2) 0.0266(8) Uani 1 1 d . . . . .
C32B C 0.2539(3) 0.1615(2) 0.1908(2) 0.0254(8) Uani 1 1 d . . . . .
C33B C 0.3149(3) 0.2388(3) 0.2355(3) 0.0303(9) Uani 1 1 d . . . . .
H33B H 0.297960 0.301247 0.211647 0.036 Uiso 1 1 calc R U . . .
C34B C 0.4007(3) 0.2252(3) 0.3151(3) 0.0357(10) Uani 1 1 d . . . . .
H34B H 0.442433 0.278207 0.345624 0.043 Uiso 1 1 calc R U . . .
C35B C 0.4253(4) 0.1344(3) 0.3498(3) 0.0399(10) Uani 1 1 d . . . . .
H35B H 0.482770 0.124952 0.405002 0.048 Uiso 1 1 calc R U . . .
C36B C 0.3665(4) 0.0578(3) 0.3045(3) 0.0467(11) Uani 1 1 d . . . . .
H36B H 0.385074 -0.004737 0.327643 0.056 Uiso 1 1 calc R U . . .
C37B C 0.2812(4) 0.0704(3) 0.2262(3) 0.0387(10) Uani 1 1 d . . . . .
H37B H 0.240527 0.016822 0.195906 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1A O2A 1.426(3) . ?
S1A O1A 1.438(3) . ?
S1A N1A 1.667(3) . ?
S1A C1A 1.744(4) . ?
O3A C8A 1.200(4) . ?
O4A C8A 1.317(4) . ?
O4A C9A 1.479(5) . ?
O5A C31A 1.211(4) . ?
N1A C7A 1.476(5) . ?
C1A C6A 1.381(4) . ?
C1A C2A 1.392(5) . ?
C2A C3A 1.367(6) . ?
C3A C4A 1.392(6) . ?
C4A C5A 1.391(5) . ?
C5A C6A 1.394(5) . ?
C6A C7A 1.527(5) . ?
C7A C8A 1.552(5) . ?
C7A C11A 1.560(4) . ?
C9A C10A 1.468(6) . ?
C11A C12A 1.525(5) . ?
C11A C21A 1.535(4) . ?
C12A C13A 1.378(5) . ?
C12A C17A 1.396(5) . ?
C13A C14A 1.395(5) . ?
C14A C15A 1.375(6) . ?
C15A C16A 1.373(6) . ?
C16A C17A 1.385(5) . ?
C21A C22A 1.392(5) . ?
C21A C26A 1.405(5) . ?
C22A C23A 1.393(5) . ?
C23A C24A 1.376(6) . ?
C24A C25A 1.386(6) . ?
C25A C26A 1.393(5) . ?
C26A C31A 1.506(5) . ?
C31A C32A 1.487(5) . ?
C32A C33A 1.385(5) . ?
C32A C37A 1.390(6) . ?
C33A C34A 1.394(6) . ?
C34A C35A 1.382(7) . ?
C35A C36A 1.357(7) . ?
C36A C37A 1.371(6) . ?
S1B O1B 1.425(3) . ?
S1B O2B 1.435(4) . ?
S1B N1B 1.667(3) . ?
S1B C1B 1.734(4) . ?
O3B C8B 1.200(5) . ?
O4B C8B 1.323(5) . ?
O4B C9B 1.489(5) . ?
O5B C31B 1.214(4) . ?
N1B C7B 1.478(5) . ?
C1B C2B 1.385(5) . ?
C1B C6B 1.387(5) . ?
C2B C3B 1.375(6) . ?
C3B C4B 1.397(5) . ?
C4B C5B 1.397(5) . ?
C5B C6B 1.383(5) . ?
C6B C7B 1.538(5) . ?
C7B C8B 1.544(5) . ?
C7B C11B 1.561(4) . ?
C9B C10B 1.400(6) . ?
C11B C12B 1.526(5) . ?
C11B C21B 1.535(4) . ?
C12B C13B 1.389(5) . ?
C12B C17B 1.390(5) . ?
C13B C14B 1.387(5) . ?
C14B C15B 1.378(6) . ?
C15B C16B 1.381(6) . ?
C16B C17B 1.383(5) . ?
C21B C22B 1.397(5) . ?
C21B C26B 1.405(4) . ?
C22B C23B 1.386(5) . ?
C23B C24B 1.372(5) . ?
C24B C25B 1.388(5) . ?
C25B C26B 1.388(5) . ?
C26B C31B 1.510(5) . ?
C31B C32B 1.489(5) . ?
C32B C33B 1.387(5) . ?
C32B C37B 1.393(5) . ?
C33B C34B 1.389(5) . ?
C34B C35B 1.382(6) . ?
C35B C36B 1.373(6) . ?
C36B C37B 1.371(6) . ?

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
O2A S1A O1A 116.92(18) . . ?
O2A S1A N1A 110.42(18) . . ?
O1A S1A N1A 108.88(16) . . ?
O2A S1A C1A 110.71(18) . . ?
O1A S1A C1A 112.55(18) . . ?
N1A S1A C1A 95.20(16) . . ?
C8A O4A C9A 115.8(3) . . ?
C7A N1A S1A 113.4(2) . . ?
C6A C1A C2A 123.0(3) . . ?
C6A C1A S1A 110.5(3) . . ?
C2A C1A S1A 126.5(3) . . ?
C3A C2A C1A 117.4(4) . . ?
C2A C3A C4A 121.1(4) . . ?
C5A C4A C3A 121.1(4) . . ?
C4A C5A C6A 118.4(3) . . ?
C1A C6A C5A 119.0(3) . . ?
C1A C6A C7A 114.1(3) . . ?
C5A C6A C7A 126.8(3) . . ?
N1A C7A C6A 106.6(3) . . ?
N1A C7A C8A 106.1(3) . . ?
C6A C7A C8A 107.3(3) . . ?
N1A C7A C11A 114.1(3) . . ?
C6A C7A C11A 110.9(3) . . ?
C8A C7A C11A 111.5(3) . . ?
O3A C8A O4A 126.4(3) . . ?
O3A C8A C7A 122.8(3) . . ?
O4A C8A C7A 110.8(3) . . ?
C10A C9A O4A 106.9(4) . . ?
C12A C11A C21A 110.8(3) . . ?
C12A C11A C7A 113.2(3) . . ?
C21A C11A C7A 115.1(3) . . ?
C13A C12A C17A 118.3(3) . . ?
C13A C12A C11A 122.3(3) . . ?
C17A C12A C11A 119.3(3) . . ?
C12A C13A C14A 121.0(4) . . ?
C15A C14A C13A 120.0(4) . . ?
C16A C15A C14A 119.6(4) . . ?
C15A C16A C17A 120.6(4) . . ?
C16A C17A C12A 120.5(4) . . ?
C22A C21A C26A 117.8(3) . . ?
C22A C21A C11A 123.4(3) . . ?
C26A C21A C11A 118.8(3) . . ?
C21A C22A C23A 121.6(4) . . ?
C24A C23A C22A 120.0(4) . . ?
C23A C24A C25A 119.4(4) . . ?
C24A C25A C26A 120.9(4) . . ?
C25A C26A C21A 120.1(3) . . ?
C25A C26A C31A 116.2(3) . . ?
C21A C26A C31A 123.4(3) . . ?
O5A C31A C32A 120.4(3) . . ?
O5A C31A C26A 119.2(3) . . ?
C32A C31A C26A 120.4(3) . . ?
C33A C32A C37A 119.1(4) . . ?
C33A C32A C31A 121.6(4) . . ?
C37A C32A C31A 119.2(4) . . ?
C32A C33A C34A 119.7(4) . . ?
C35A C34A C33A 119.8(5) . . ?
C36A C35A C34A 120.3(4) . . ?
C35A C36A C37A 120.6(5) . . ?
C36A C37A C32A 120.5(4) . . ?
O1B S1B O2B 116.8(2) . . ?
O1B S1B N1B 108.79(19) . . ?
O2B S1B N1B 110.35(18) . . ?
O1B S1B C1B 113.84(19) . . ?
O2B S1B C1B 109.63(19) . . ?
N1B S1B C1B 95.27(16) . . ?
C8B O4B C9B 118.5(4) . . ?
C7B N1B S1B 113.5(2) . . ?
C2B C1B C6B 122.2(4) . . ?
C2B C1B S1B 126.9(3) . . ?
C6B C1B S1B 110.8(3) . . ?
C3B C2B C1B 118.3(3) . . ?
C2B C3B C4B 120.3(3) . . ?
C5B C4B C3B 120.8(4) . . ?
C6B C5B C4B 118.7(3) . . ?
C5B C6B C1B 119.5(3) . . ?
C5B C6B C7B 126.8(3) . . ?
C1B C6B C7B 113.6(3) . . ?
N1B C7B C6B 106.3(3) . . ?
N1B C7B C8B 107.0(3) . . ?
C6B C7B C8B 106.1(3) . . ?
N1B C7B C11B 113.8(3) . . ?
C6B C7B C11B 112.0(3) . . ?
C8B C7B C11B 111.1(3) . . ?
O3B C8B O4B 126.6(4) . . ?
O3B C8B C7B 123.0(4) . . ?
O4B C8B C7B 110.4(3) . . ?
C10B C9B O4B 110.1(4) . . ?
C12B C11B C21B 111.5(3) . . ?
C12B C11B C7B 112.9(3) . . ?
C21B C11B C7B 114.8(3) . . ?
C13B C12B C17B 118.0(3) . . ?
C13B C12B C11B 119.8(3) . . ?
C17B C12B C11B 122.1(3) . . ?
C14B C13B C12B 121.2(4) . . ?
C15B C14B C13B 120.1(4) . . ?
C14B C15B C16B 119.3(4) . . ?
C15B C16B C17B 120.7(4) . . ?
C16B C17B C12B 120.7(4) . . ?
C22B C21B C26B 117.0(3) . . ?
C22B C21B C11B 123.3(3) . . ?
C26B C21B C11B 119.7(3) . . ?
C23B C22B C21B 121.5(3) . . ?
C24B C23B C22B 120.7(4) . . ?
C23B C24B C25B 119.1(3) . . ?
C24B C25B C26B 120.5(3) . . ?
C25B C26B C21B 121.1(3) . . ?
C25B C26B C31B 115.5(3) . . ?
C21B C26B C31B 123.3(3) . . ?
O5B C31B C32B 121.4(3) . . ?
O5B C31B C26B 118.8(3) . . ?
C32B C31B C26B 119.7(3) . . ?
C33B C32B C37B 119.0(4) . . ?
C33B C32B C31B 121.3(3) . . ?
C37B C32B C31B 119.7(3) . . ?
C32B C33B C34B 120.2(4) . . ?
C35B C34B C33B 119.9(4) . . ?
C36B C35B C34B 119.9(4) . . ?
C37B C36B C35B 120.8(4) . . ?
C36B C37B C32B 120.2(4) . . ?

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
O2A S1A N1A C7A 113.7(3) . . . . ?
O1A S1A N1A C7A -116.6(3) . . . . ?
C1A S1A N1A C7A -0.6(3) . . . . ?
O2A S1A C1A C6A -111.7(3) . . . . ?
O1A S1A C1A C6A 115.4(3) . . . . ?
N1A S1A C1A C6A 2.4(3) . . . . ?
O2A S1A C1A C2A 68.6(4) . . . . ?
O1A S1A C1A C2A -64.3(4) . . . . ?
N1A S1A C1A C2A -177.2(3) . . . . ?
C6A C1A C2A C3A -0.1(6) . . . . ?
S1A C1A C2A C3A 179.6(3) . . . . ?
C1A C2A C3A C4A 1.3(6) . . . . ?
C2A C3A C4A C5A -1.3(6) . . . . ?
C3A C4A C5A C6A 0.0(6) . . . . ?
C2A C1A C6A C5A -1.2(5) . . . . ?
S1A C1A C6A C5A 179.1(3) . . . . ?
C2A C1A C6A C7A 176.2(3) . . . . ?
S1A C1A C6A C7A -3.5(4) . . . . ?
C4A C5A C6A C1A 1.3(5) . . . . ?
C4A C5A C6A C7A -175.8(3) . . . . ?
S1A N1A C7A C6A -1.1(3) . . . . ?
S1A N1A C7A C8A 113.0(3) . . . . ?
S1A N1A C7A C11A -123.9(3) . . . . ?
C1A C6A C7A N1A 3.0(4) . . . . ?
C5A C6A C7A N1A -179.8(3) . . . . ?
C1A C6A C7A C8A -110.3(3) . . . . ?
C5A C6A C7A C8A 66.9(4) . . . . ?
C1A C6A C7A C11A 127.8(3) . . . . ?
C5A C6A C7A C11A -55.1(4) . . . . ?
C9A O4A C8A O3A -1.9(5) . . . . ?
C9A O4A C8A C7A 176.4(3) . . . . ?
N1A C7A C8A O3A -3.7(4) . . . . ?
C6A C7A C8A O3A 109.9(4) . . . . ?
C11A C7A C8A O3A -128.5(4) . . . . ?
N1A C7A C8A O4A 177.9(3) . . . . ?
C6A C7A C8A O4A -68.4(3) . . . . ?
C11A C7A C8A O4A 53.2(4) . . . . ?
C8A O4A C9A C10A -155.2(4) . . . . ?
N1A C7A C11A C12A 52.1(4) . . . . ?
C6A C7A C11A C12A -68.3(4) . . . . ?
C8A C7A C11A C12A 172.2(3) . . . . ?
N1A C7A C11A C21A -76.7(4) . . . . ?
C6A C7A C11A C21A 162.9(3) . . . . ?
C8A C7A C11A C21A 43.4(4) . . . . ?
C21A C11A C12A C13A 50.6(4) . . . . ?
C7A C11A C12A C13A -80.4(4) . . . . ?
C21A C11A C12A C17A -124.8(3) . . . . ?
C7A C11A C12A C17A 104.2(4) . . . . ?
C17A C12A C13A C14A 1.3(5) . . . . ?
C11A C12A C13A C14A -174.1(3) . . . . ?
C12A C13A C14A C15A 0.5(6) . . . . ?
C13A C14A C15A C16A -1.3(6) . . . . ?
C14A C15A C16A C17A 0.3(6) . . . . ?
C15A C16A C17A C12A 1.5(6) . . . . ?
C13A C12A C17A C16A -2.3(5) . . . . ?
C11A C12A C17A C16A 173.2(3) . . . . ?
C12A C11A C21A C22A -106.0(4) . . . . ?
C7A C11A C21A C22A 23.9(5) . . . . ?
C12A C11A C21A C26A 72.3(4) . . . . ?
C7A C11A C21A C26A -157.7(3) . . . . ?
C26A C21A C22A C23A 1.6(5) . . . . ?
C11A C21A C22A C23A 180.0(3) . . . . ?
C21A C22A C23A C24A -1.3(6) . . . . ?
C22A C23A C24A C25A -0.9(6) . . . . ?
C23A C24A C25A C26A 2.8(6) . . . . ?
C24A C25A C26A C21A -2.5(5) . . . . ?
C24A C25A C26A C31A -177.8(3) . . . . ?
C22A C21A C26A C25A 0.2(5) . . . . ?
C11A C21A C26A C25A -178.2(3) . . . . ?
C22A C21A C26A C31A 175.2(3) . . . . ?
C11A C21A C26A C31A -3.2(5) . . . . ?
C25A C26A C31A O5A 60.1(5) . . . . ?
C21A C26A C31A O5A -115.1(4) . . . . ?
C25A C26A C31A C32A -117.0(4) . . . . ?
C21A C26A C31A C32A 67.8(5) . . . . ?
O5A C31A C32A C33A -152.7(4) . . . . ?
C26A C31A C32A C33A 24.3(5) . . . . ?
O5A C31A C32A C37A 25.2(5) . . . . ?
C26A C31A C32A C37A -157.7(3) . . . . ?
C37A C32A C33A C34A -3.3(5) . . . . ?
C31A C32A C33A C34A 174.7(3) . . . . ?
C32A C33A C34A C35A 1.7(6) . . . . ?
C33A C34A C35A C36A 0.8(6) . . . . ?
C34A C35A C36A C37A -1.7(7) . . . . ?
C35A C36A C37A C32A 0.1(7) . . . . ?
C33A C32A C37A C36A 2.4(6) . . . . ?
C31A C32A C37A C36A -175.6(4) . . . . ?
O1B S1B N1B C7B -123.0(3) . . . . ?
O2B S1B N1B C7B 107.6(3) . . . . ?
C1B S1B N1B C7B -5.6(3) . . . . ?
O1B S1B C1B C2B -59.2(4) . . . . ?
O2B S1B C1B C2B 73.7(4) . . . . ?
N1B S1B C1B C2B -172.5(4) . . . . ?
O1B S1B C1B C6B 120.2(3) . . . . ?
O2B S1B C1B C6B -106.8(3) . . . . ?
N1B S1B C1B C6B 7.0(3) . . . . ?
C6B C1B C2B C3B 0.3(6) . . . . ?
S1B C1B C2B C3B 179.7(3) . . . . ?
C1B C2B C3B C4B 2.1(6) . . . . ?
C2B C3B C4B C5B -2.2(6) . . . . ?
C3B C4B C5B C6B -0.1(6) . . . . ?
C4B C5B C6B C1B 2.4(5) . . . . ?
C4B C5B C6B C7B -172.6(3) . . . . ?
C2B C1B C6B C5B -2.6(5) . . . . ?
S1B C1B C6B C5B 178.0(3) . . . . ?
C2B C1B C6B C7B 173.1(3) . . . . ?
S1B C1B C6B C7B -6.4(4) . . . . ?
S1B N1B C7B C6B 2.7(3) . . . . ?
S1B N1B C7B C8B 115.8(3) . . . . ?
S1B N1B C7B C11B -121.0(3) . . . . ?
C5B C6B C7B N1B 177.7(3) . . . . ?
C1B C6B C7B N1B 2.5(4) . . . . ?
C5B C6B C7B C8B 64.1(4) . . . . ?
C1B C6B C7B C8B -111.2(3) . . . . ?
C5B C6B C7B C11B -57.4(4) . . . . ?
C1B C6B C7B C11B 127.4(3) . . . . ?
C9B O4B C8B O3B -0.8(6) . . . . ?
C9B O4B C8B C7B 177.0(3) . . . . ?
N1B C7B C8B O3B -4.3(5) . . . . ?
C6B C7B C8B O3B 108.9(4) . . . . ?
C11B C7B C8B O3B -129.1(4) . . . . ?
N1B C7B C8B O4B 177.8(3) . . . . ?
C6B C7B C8B O4B -68.9(4) . . . . ?
C11B C7B C8B O4B 53.0(4) . . . . ?
C8B O4B C9B C10B 111.5(5) . . . . ?
N1B C7B C11B C12B 53.3(4) . . . . ?
C6B C7B C11B C12B -67.3(4) . . . . ?
C8B C7B C11B C12B 174.1(3) . . . . ?
N1B C7B C11B C21B -76.0(4) . . . . ?
C6B C7B C11B C21B 163.4(3) . . . . ?
C8B C7B C11B C21B 44.8(4) . . . . ?
C21B C11B C12B C13B -123.4(3) . . . . ?
C7B C11B C12B C13B 105.6(4) . . . . ?
C21B C11B C12B C17B 53.4(4) . . . . ?
C7B C11B C12B C17B -77.6(4) . . . . ?
C17B C12B C13B C14B -1.6(5) . . . . ?
C11B C12B C13B C14B 175.3(3) . . . . ?
C12B C13B C14B C15B 1.9(5) . . . . ?
C13B C14B C15B C16B -0.6(6) . . . . ?
C14B C15B C16B C17B -0.9(6) . . . . ?
C15B C16B C17B C12B 1.2(6) . . . . ?
C13B C12B C17B C16B 0.1(5) . . . . ?
C11B C12B C17B C16B -176.7(3) . . . . ?
C12B C11B C21B C22B -111.1(4) . . . . ?
C7B C11B C21B C22B 18.9(5) . . . . ?
C12B C11B C21B C26B 69.2(4) . . . . ?
C7B C11B C21B C26B -160.8(3) . . . . ?
C26B C21B C22B C23B 3.9(5) . . . . ?
C11B C21B C22B C23B -175.8(3) . . . . ?
C21B C22B C23B C24B -2.5(6) . . . . ?
C22B C23B C24B C25B -1.1(6) . . . . ?
C23B C24B C25B C26B 3.0(5) . . . . ?
C24B C25B C26B C21B -1.4(5) . . . . ?
C24B C25B C26B C31B -178.1(3) . . . . ?
C22B C21B C26B C25B -2.0(5) . . . . ?
C11B C21B C26B C25B 177.7(3) . . . . ?
C22B C21B C26B C31B 174.4(3) . . . . ?
C11B C21B C26B C31B -5.9(5) . . . . ?
C25B C26B C31B O5B 66.5(5) . . . . ?
C21B C26B C31B O5B -110.1(4) . . . . ?
C25B C26B C31B C32B -109.5(4) . . . . ?
C21B C26B C31B C32B 73.8(4) . . . . ?
O5B C31B C32B C33B -163.7(3) . . . . ?
C26B C31B C32B C33B 12.2(5) . . . . ?
O5B C31B C32B C37B 14.3(5) . . . . ?
C26B C31B C32B C37B -169.8(3) . . . . ?
C37B C32B C33B C34B -0.9(5) . . . . ?
C31B C32B C33B C34B 177.0(3) . . . . ?
C32B C33B C34B C35B 0.0(6) . . . . ?
C33B C34B C35B C36B 1.4(6) . . . . ?
C34B C35B C36B C37B -1.8(7) . . . . ?
C35B C36B C37B C32B 0.8(7) . . . . ?
C33B C32B C37B C36B 0.6(6) . . . . ?
C31B C32B C37B C36B -177.4(4) . . . . ?

_refine_diff_density_max         0.524
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.144


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
