# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_dop002
_database_code_depnum_ccdc_archive 'CCDC 2041898'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2021-10-07 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         'C29 H28 Cl N O7 S'
_chemical_formula_sum            'C29 H28 Cl N O7 S'
_chemical_formula_weight         570.03

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'
Cl Cl 0.1484 0.1585 '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                   13.2473(6)
_cell_length_b                   12.8427(6)
_cell_length_c                   16.3970(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.501(2)
_cell_angle_gamma                90
_cell_volume                     2787.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    147(2)
_cell_measurement_reflns_used    9353
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.197
_exptl_absorpt_coefficient_mu    0.260
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9156
_exptl_absorpt_correction_T_max  0.9718
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      147(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            71912
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.487
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12801
_reflns_number_gt                12414
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_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)+(0.0363P)²+0.4960P] 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 5776 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.000(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         12801
_refine_ls_number_parameters     707
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0643
_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
Cl1A Cl 1.15794(5) 0.83139(7) 0.66875(4) 0.05292(19) Uani 1 1 d . . . . .
S1A S 0.85522(3) 0.64762(4) 1.00682(3) 0.02057(9) Uani 1 1 d . . . . .
O1A O 0.90573(11) 0.71089(12) 1.06804(8) 0.0288(3) Uani 1 1 d . . . . .
O2A O 0.78129(11) 0.57308(12) 1.02990(9) 0.0287(3) Uani 1 1 d . . . . .
O3A O 0.56854(10) 0.62506(11) 0.83919(8) 0.0214(3) Uani 1 1 d . . . . .
O4A O 0.72486(11) 0.55615(12) 0.84771(9) 0.0294(3) Uani 1 1 d . . . . .
O5A O 0.65880(11) 0.78208(12) 1.05282(8) 0.0263(3) Uani 1 1 d . . . . .
O6A O 0.55119(10) 0.66305(11) 0.99864(8) 0.0240(3) Uani 1 1 d . . . . .
O7A O 0.68786(10) 0.79718(11) 0.78428(7) 0.0204(3) Uani 1 1 d . . . . .
N1A N 0.79902(11) 0.72358(12) 0.93798(9) 0.0176(3) Uani 1 1 d . . . . .
C1A C 0.95181(15) 0.58225(17) 0.95588(12) 0.0250(4) Uani 1 1 d . . . . .
C2A C 1.04748(16) 0.6272(2) 0.95609(13) 0.0318(5) Uani 1 1 d . . . . .
H2A H 1.060248 0.692714 0.981430 0.038 Uiso 1 1 calc R U . . .
C3A C 1.12388(19) 0.5737(3) 0.91824(16) 0.0448(6) Uani 1 1 d . . . . .
H3A H 1.189522 0.603354 0.917062 0.054 Uiso 1 1 calc R U . . .
C4A C 1.1052(2) 0.4784(3) 0.88249(17) 0.0482(7) Uani 1 1 d . . . . .
H4A H 1.158387 0.441908 0.857964 0.058 Uiso 1 1 calc R U . . .
C5A C 1.0097(2) 0.4352(2) 0.88198(17) 0.0456(6) Uani 1 1 d . . . . .
H5A H 0.997157 0.369923 0.856255 0.055 Uiso 1 1 calc R U . . .
C6A C 0.93171(18) 0.48727(18) 0.91913(14) 0.0334(5) Uani 1 1 d . . . . .
H6A H 0.865860 0.457979 0.919182 0.040 Uiso 1 1 calc R U . . .
C11A C 0.4938(2) 0.45302(19) 0.83377(14) 0.0364(5) Uani 1 1 d . . . . .
H11A H 0.467388 0.398565 0.796799 0.055 Uiso 1 1 calc R U . . .
H11B H 0.439611 0.478075 0.867547 0.055 Uiso 1 1 calc R U . . .
H11C H 0.548731 0.424475 0.868971 0.055 Uiso 1 1 calc R U . . .
C12A C 0.53309(16) 0.54167(16) 0.78478(12) 0.0247(4) Uani 1 1 d . . . . .
H12A H 0.589334 0.517124 0.751907 0.030 Uiso 1 1 calc R U . . .
H12B H 0.478754 0.568169 0.746931 0.030 Uiso 1 1 calc R U . . .
C13A C 0.66475(14) 0.62109(14) 0.86560(11) 0.0189(3) Uani 1 1 d . . . . .
C14A C 0.69033(13) 0.71604(14) 0.91962(11) 0.0169(3) Uani 1 1 d . . . . .
C15A C 0.63221(14) 0.72294(15) 0.99928(11) 0.0188(3) Uani 1 1 d . . . . .
C16A C 0.48310(16) 0.67585(19) 1.06569(13) 0.0310(5) Uani 1 1 d . . . . .
H16A H 0.488396 0.747183 1.088350 0.037 Uiso 1 1 calc R U . . .
H16B H 0.499938 0.625434 1.109890 0.037 Uiso 1 1 calc R U . . .
C17A C 0.37827(17) 0.6562(2) 1.02988(16) 0.0400(5) Uani 1 1 d . . . . .
H17A H 0.329407 0.662454 1.072799 0.060 Uiso 1 1 calc R U . . .
H17B H 0.374769 0.585943 1.006620 0.060 Uiso 1 1 calc R U . . .
H17C H 0.362392 0.707435 0.986924 0.060 Uiso 1 1 calc R U . . .
C21A C 0.66795(13) 0.81929(14) 0.86784(10) 0.0172(3) Uani 1 1 d . . . . .
C22A C 0.74754(14) 0.89407(15) 0.90351(11) 0.0193(4) Uani 1 1 d . . . . .
H22A H 0.723827 0.927145 0.953740 0.023 Uiso 1 1 calc R U . . .
H22B H 0.762164 0.949335 0.863622 0.023 Uiso 1 1 calc R U . . .
C23A C 0.84211(13) 0.82825(14) 0.92287(11) 0.0178(3) Uani 1 1 d . . . . .
H23A H 0.875820 0.854322 0.974675 0.021 Uiso 1 1 calc R U . . .
C24A C 0.91907(13) 0.82661(15) 0.85674(11) 0.0201(4) Uani 1 1 d . . . . .
C25A C 0.92139(15) 0.74861(16) 0.79782(11) 0.0234(4) Uani 1 1 d . . . . .
H25A H 0.872584 0.694384 0.797106 0.028 Uiso 1 1 calc R U . . .
C26A C 0.99513(16) 0.75015(18) 0.74007(12) 0.0282(4) Uani 1 1 d . . . . .
H26A H 0.996863 0.697268 0.699642 0.034 Uiso 1 1 calc R U . . .
C27A C 1.06610(15) 0.8295(2) 0.74196(13) 0.0322(5) Uani 1 1 d . . . . .
C28A C 1.06419(16) 0.90839(19) 0.79871(15) 0.0331(5) Uani 1 1 d . . . . .
H28A H 1.112018 0.963489 0.798299 0.040 Uiso 1 1 calc R U . . .
C29A C 0.99070(15) 0.90560(17) 0.85661(13) 0.0270(4) Uani 1 1 d . . . . .
H29A H 0.989412 0.958724 0.896873 0.032 Uiso 1 1 calc R U . . .
C31A C 0.55999(14) 0.85732(15) 0.86563(11) 0.0194(4) Uani 1 1 d . . . . .
C32A C 0.50353(15) 0.89784(16) 0.92755(13) 0.0244(4) Uani 1 1 d . . . . .
H32A H 0.532340 0.905996 0.981244 0.029 Uiso 1 1 calc R U . . .
C33A C 0.40393(16) 0.92619(18) 0.90917(14) 0.0314(5) Uani 1 1 d . . . . .
H33A H 0.363916 0.953781 0.950731 0.038 Uiso 1 1 calc R U . . .
C34A C 0.36244(17) 0.9144(2) 0.83043(16) 0.0366(5) Uani 1 1 d . . . . .
H34A H 0.293978 0.933443 0.818967 0.044 Uiso 1 1 calc R U . . .
C35A C 0.41929(16) 0.87546(18) 0.76825(14) 0.0308(5) Uani 1 1 d . . . . .
H35A H 0.390811 0.867879 0.714396 0.037 Uiso 1 1 calc R U . . .
C36A C 0.51903(15) 0.84782(16) 0.78690(12) 0.0220(4) Uani 1 1 d . . . . .
C37A C 0.59713(14) 0.80684(17) 0.73210(11) 0.0219(4) Uani 1 1 d . . . . .
H37A H 0.576594 0.738367 0.709129 0.026 Uiso 1 1 calc R U . . .
H37B H 0.607912 0.855759 0.686638 0.026 Uiso 1 1 calc R U . . .
Cl1B Cl 0.86927(4) 0.16953(5) 0.83890(3) 0.03255(12) Uani 1 1 d . . . . .
S1B S 0.55937(3) 0.30906(4) 0.48322(3) 0.02016(9) Uani 1 1 d . . . . .
O1B O 0.49832(11) 0.39452(11) 0.45335(8) 0.0244(3) Uani 1 1 d . . . . .
O2B O 0.59050(12) 0.23094(13) 0.42723(9) 0.0314(3) Uani 1 1 d . . . . .
O3B O 0.45154(11) 0.44513(11) 0.62694(9) 0.0276(3) Uani 1 1 d . . . . .
O4B O 0.28628(11) 0.40898(11) 0.62759(9) 0.0247(3) Uani 1 1 d . . . . .
O5B O 0.34127(10) 0.20122(11) 0.44041(8) 0.0222(3) Uani 1 1 d . . . . .
O6B O 0.25754(10) 0.34452(11) 0.47737(9) 0.0247(3) Uani 1 1 d . . . . .
O7B O 0.38240(10) 0.23434(11) 0.71155(8) 0.0212(3) Uani 1 1 d . . . . .
N1B N 0.49597(11) 0.25551(12) 0.55607(9) 0.0165(3) Uani 1 1 d . . . . .
C1B C 0.67139(15) 0.35634(17) 0.53364(12) 0.0252(4) Uani 1 1 d . . . . .
C2B C 0.67042(16) 0.44941(17) 0.57703(13) 0.0272(4) Uani 1 1 d . . . . .
H2B H 0.610917 0.490683 0.577236 0.033 Uiso 1 1 calc R U . . .
C3B C 0.75769(18) 0.4811(2) 0.62003(15) 0.0375(5) Uani 1 1 d . . . . .
H3B H 0.757896 0.544133 0.650321 0.045 Uiso 1 1 calc R U . . .
C4B C 0.84429(19) 0.4211(2) 0.61888(18) 0.0465(7) Uani 1 1 d . . . . .
H4B H 0.903384 0.442526 0.649259 0.056 Uiso 1 1 calc R U . . .
C5B C 0.84545(18) 0.3298(3) 0.57364(19) 0.0492(7) Uani 1 1 d . . . . .
H5B H 0.905764 0.289998 0.571982 0.059 Uiso 1 1 calc R U . . .
C6B C 0.75841(17) 0.2964(2) 0.53068(16) 0.0366(5) Uani 1 1 d . . . . .
H6B H 0.758563 0.233784 0.499879 0.044 Uiso 1 1 calc R U . . .
C11B C 0.1551(2) 0.5211(3) 0.6662(2) 0.0605(9) Uani 1 1 d . . . . .
H11D H 0.138202 0.580771 0.700255 0.091 Uiso 1 1 calc R U . . .
H11E H 0.123986 0.458028 0.687439 0.091 Uiso 1 1 calc R U . . .
H11F H 0.129507 0.533301 0.609982 0.091 Uiso 1 1 calc R U . . .
C12B C 0.26784(18) 0.50770(18) 0.66738(15) 0.0351(5) Uani 1 1 d . . . . .
H12C H 0.299498 0.565406 0.637676 0.042 Uiso 1 1 calc R U . . .
H12D H 0.296192 0.506877 0.724245 0.042 Uiso 1 1 calc R U . . .
C13B C 0.38157(14) 0.38948(14) 0.61006(11) 0.0185(3) Uani 1 1 d . . . . .
C14B C 0.39041(13) 0.28292(13) 0.56814(10) 0.0158(3) Uani 1 1 d . . . . .
C15B C 0.32760(14) 0.27166(14) 0.48695(11) 0.0169(3) Uani 1 1 d . . . . .
C16B C 0.18371(15) 0.33198(18) 0.41000(12) 0.0273(4) Uani 1 1 d . . . . .
H16C H 0.154587 0.260976 0.409772 0.033 Uiso 1 1 calc R U . . .
H16D H 0.215000 0.344380 0.357129 0.033 Uiso 1 1 calc R U . . .
C17B C 0.10354(17) 0.4124(2) 0.42471(15) 0.0378(5) Uani 1 1 d . . . . .
H17D H 0.054839 0.414001 0.377985 0.057 Uiso 1 1 calc R U . . .
H17E H 0.135173 0.481029 0.431464 0.057 Uiso 1 1 calc R U . . .
H17F H 0.068528 0.394462 0.474225 0.057 Uiso 1 1 calc R U . . .
C21B C 0.35711(13) 0.19608(14) 0.63076(10) 0.0169(3) Uani 1 1 d . . . . .
C22B C 0.42446(14) 0.10442(14) 0.61123(11) 0.0191(4) Uani 1 1 d . . . . .
H22C H 0.393032 0.062265 0.566399 0.023 Uiso 1 1 calc R U . . .
H22D H 0.435196 0.059355 0.659827 0.023 Uiso 1 1 calc R U . . .
C23B C 0.52531(13) 0.15016(14) 0.58555(10) 0.0175(3) Uani 1 1 d . . . . .
H23B H 0.549897 0.108788 0.538712 0.021 Uiso 1 1 calc R U . . .
C24B C 0.60894(13) 0.15537(15) 0.65233(10) 0.0187(3) Uani 1 1 d . . . . .
C25B C 0.67706(15) 0.07336(16) 0.66005(12) 0.0227(4) Uani 1 1 d . . . . .
H25B H 0.669314 0.014616 0.625126 0.027 Uiso 1 1 calc R U . . .
C26B C 0.75662(15) 0.07631(16) 0.71843(12) 0.0253(4) Uani 1 1 d . . . . .
H26B H 0.802430 0.019631 0.724343 0.030 Uiso 1 1 calc R U . . .
C27B C 0.76756(13) 0.16328(17) 0.76755(11) 0.0236(4) Uani 1 1 d . . . . .
C28B C 0.70086(15) 0.24657(17) 0.76109(12) 0.0243(4) Uani 1 1 d . . . . .
H28B H 0.709569 0.305807 0.795373 0.029 Uiso 1 1 calc R U . . .
C29B C 0.62123(14) 0.24131(16) 0.70346(12) 0.0223(4) Uani 1 1 d . . . . .
H29B H 0.574389 0.297230 0.698816 0.027 Uiso 1 1 calc R U . . .
C31B C 0.24565(13) 0.17197(14) 0.63127(10) 0.0184(3) Uani 1 1 d . . . . .
C32B C 0.18231(15) 0.12795(16) 0.57105(11) 0.0227(4) Uani 1 1 d . . . . .
H32B H 0.207222 0.108203 0.519836 0.027 Uiso 1 1 calc R U . . .
C33B C 0.08097(16) 0.11359(18) 0.58798(13) 0.0296(4) Uani 1 1 d . . . . .
H33B H 0.035975 0.084732 0.547322 0.035 Uiso 1 1 calc R U . . .
C34B C 0.04482(15) 0.14075(19) 0.66320(13) 0.0323(5) Uani 1 1 d . . . . .
H34B H -0.024669 0.131193 0.673214 0.039 Uiso 1 1 calc R U . . .
C35B C 0.10944(16) 0.18184(18) 0.72406(13) 0.0292(4) Uani 1 1 d . . . . .
H35B H 0.085223 0.199230 0.776020 0.035 Uiso 1 1 calc R U . . .
C36B C 0.21025(15) 0.19690(16) 0.70713(11) 0.0226(4) Uani 1 1 d . . . . .
C37B C 0.29540(15) 0.23541(19) 0.76138(12) 0.0274(4) Uani 1 1 d . . . . .
H37C H 0.281627 0.306811 0.780751 0.033 Uiso 1 1 calc R U . . .
H37D H 0.306121 0.189215 0.809313 0.033 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
Cl1A C27A 1.746(2) . ?
S1A O2A 1.4322(15) . ?
S1A O1A 1.4341(15) . ?
S1A N1A 1.6453(15) . ?
S1A C1A 1.770(2) . ?
O3A C13A 1.329(2) . ?
O3A C12A 1.458(2) . ?
O4A C13A 1.198(2) . ?
O5A C15A 1.202(2) . ?
O6A C15A 1.320(2) . ?
O6A C16A 1.461(2) . ?
O7A C21A 1.435(2) . ?
O7A C37A 1.450(2) . ?
N1A C14A 1.461(2) . ?
N1A C23A 1.485(2) . ?
C1A C6A 1.381(3) . ?
C1A C2A 1.393(3) . ?
C2A C3A 1.392(3) . ?
C3A C4A 1.376(4) . ?
C4A C5A 1.381(4) . ?
C5A C6A 1.393(4) . ?
C11A C12A 1.500(3) . ?
C13A C14A 1.536(2) . ?
C14A C15A 1.547(2) . ?
C14A C21A 1.595(2) . ?
C16A C17A 1.505(3) . ?
C21A C31A 1.510(2) . ?
C21A C22A 1.524(2) . ?
C22A C23A 1.533(2) . ?
C23A C24A 1.521(2) . ?
C24A C29A 1.389(3) . ?
C24A C25A 1.393(3) . ?
C25A C26A 1.390(3) . ?
C26A C27A 1.386(3) . ?
C27A C28A 1.377(4) . ?
C28A C29A 1.390(3) . ?
C31A C36A 1.384(3) . ?
C31A C32A 1.388(3) . ?
C32A C33A 1.389(3) . ?
C33A C34A 1.389(3) . ?
C34A C35A 1.387(3) . ?
C35A C36A 1.389(3) . ?
C36A C37A 1.495(3) . ?
Cl1B C27B 1.7473(18) . ?
S1B O2B 1.4326(16) . ?
S1B O1B 1.4367(15) . ?
S1B N1B 1.6411(15) . ?
S1B C1B 1.774(2) . ?
O3B C13B 1.193(2) . ?
O4B C13B 1.331(2) . ?
O4B C12B 1.451(2) . ?
O5B C15B 1.202(2) . ?
O6B C15B 1.322(2) . ?
O6B C16B 1.452(2) . ?
O7B C21B 1.439(2) . ?
O7B C37B 1.442(2) . ?
N1B C14B 1.464(2) . ?
N1B C23B 1.483(2) . ?
C1B C6B 1.389(3) . ?
C1B C2B 1.391(3) . ?
C2B C3B 1.389(3) . ?
C3B C4B 1.383(4) . ?
C4B C5B 1.388(5) . ?
C5B C6B 1.392(4) . ?
C11B C12B 1.503(4) . ?
C13B C14B 1.538(2) . ?
C14B C15B 1.546(2) . ?
C14B C21B 1.591(2) . ?
C16B C17B 1.508(3) . ?
C21B C31B 1.509(2) . ?
C21B C22B 1.520(3) . ?
C22B C23B 1.535(3) . ?
C23B C24B 1.525(2) . ?
C24B C25B 1.389(3) . ?
C24B C29B 1.391(3) . ?
C25B C26B 1.393(3) . ?
C26B C27B 1.381(3) . ?
C27B C28B 1.388(3) . ?
C28B C29B 1.387(3) . ?
C31B C36B 1.386(2) . ?
C31B C32B 1.388(2) . ?
C32B C33B 1.395(3) . ?
C33B C34B 1.387(3) . ?
C34B C35B 1.390(3) . ?
C35B C36B 1.389(3) . ?
C36B C37B 1.490(3) . ?

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 119.82(9) . . ?
O2A S1A N1A 106.46(8) . . ?
O1A S1A N1A 109.13(9) . . ?
O2A S1A C1A 108.92(10) . . ?
O1A S1A C1A 105.92(10) . . ?
N1A S1A C1A 105.80(8) . . ?
C13A O3A C12A 116.73(15) . . ?
C15A O6A C16A 117.18(15) . . ?
C21A O7A C37A 111.37(13) . . ?
C14A N1A C23A 114.08(14) . . ?
C14A N1A S1A 120.96(12) . . ?
C23A N1A S1A 119.03(12) . . ?
C6A C1A C2A 121.7(2) . . ?
C6A C1A S1A 119.68(17) . . ?
C2A C1A S1A 118.59(17) . . ?
C3A C2A C1A 118.3(2) . . ?
C4A C3A C2A 120.6(2) . . ?
C3A C4A C5A 120.5(2) . . ?
C4A C5A C6A 120.1(3) . . ?
C1A C6A C5A 118.8(2) . . ?
O3A C12A C11A 109.87(16) . . ?
O4A C13A O3A 125.80(17) . . ?
O4A C13A C14A 124.15(17) . . ?
O3A C13A C14A 109.98(15) . . ?
N1A C14A C13A 111.22(15) . . ?
N1A C14A C15A 110.15(14) . . ?
C13A C14A C15A 115.26(15) . . ?
N1A C14A C21A 102.30(14) . . ?
C13A C14A C21A 108.76(14) . . ?
C15A C14A C21A 108.29(14) . . ?
O5A C15A O6A 125.89(17) . . ?
O5A C15A C14A 120.80(17) . . ?
O6A C15A C14A 113.22(15) . . ?
O6A C16A C17A 106.08(17) . . ?
O7A C21A C31A 104.74(13) . . ?
O7A C21A C22A 109.77(14) . . ?
C31A C21A C22A 116.35(15) . . ?
O7A C21A C14A 107.83(14) . . ?
C31A C21A C14A 115.81(15) . . ?
C22A C21A C14A 102.13(13) . . ?
C21A C22A C23A 106.11(14) . . ?
N1A C23A C24A 112.39(15) . . ?
N1A C23A C22A 102.53(14) . . ?
C24A C23A C22A 115.30(15) . . ?
C29A C24A C25A 119.24(18) . . ?
C29A C24A C23A 118.05(17) . . ?
C25A C24A C23A 122.71(17) . . ?
C26A C25A C24A 119.98(19) . . ?
C27A C26A C25A 119.4(2) . . ?
C28A C27A C26A 121.59(19) . . ?
C28A C27A Cl1A 119.23(18) . . ?
C26A C27A Cl1A 119.16(19) . . ?
C27A C28A C29A 118.5(2) . . ?
C24A C29A C28A 121.3(2) . . ?
C36A C31A C32A 120.89(18) . . ?
C36A C31A C21A 109.04(16) . . ?
C32A C31A C21A 130.06(17) . . ?
C31A C32A C33A 118.46(19) . . ?
C32A C33A C34A 120.4(2) . . ?
C35A C34A C33A 121.1(2) . . ?
C34A C35A C36A 118.2(2) . . ?
C31A C36A C35A 120.89(19) . . ?
C31A C36A C37A 109.77(16) . . ?
C35A C36A C37A 129.34(18) . . ?
O7A C37A C36A 104.66(14) . . ?
O2B S1B O1B 119.34(9) . . ?
O2B S1B N1B 110.11(9) . . ?
O1B S1B N1B 105.66(8) . . ?
O2B S1B C1B 106.26(10) . . ?
O1B S1B C1B 110.15(9) . . ?
N1B S1B C1B 104.39(8) . . ?
C13B O4B C12B 116.19(16) . . ?
C15B O6B C16B 117.24(15) . . ?
C21B O7B C37B 111.43(13) . . ?
C14B N1B C23B 114.44(14) . . ?
C14B N1B S1B 121.33(12) . . ?
C23B N1B S1B 118.98(12) . . ?
C6B C1B C2B 121.3(2) . . ?
C6B C1B S1B 118.22(18) . . ?
C2B C1B S1B 120.41(16) . . ?
C3B C2B C1B 119.0(2) . . ?
C4B C3B C2B 120.2(3) . . ?
C3B C4B C5B 120.4(2) . . ?
C4B C5B C6B 120.2(2) . . ?
C1B C6B C5B 118.8(3) . . ?
O4B C12B C11B 106.3(2) . . ?
O3B C13B O4B 124.87(17) . . ?
O3B C13B C14B 124.27(17) . . ?
O4B C13B C14B 110.82(15) . . ?
N1B C14B C13B 111.48(14) . . ?
N1B C14B C15B 110.04(14) . . ?
C13B C14B C15B 114.80(14) . . ?
N1B C14B C21B 102.24(13) . . ?
C13B C14B C21B 107.85(14) . . ?
C15B C14B C21B 109.65(13) . . ?
O5B C15B O6B 125.54(17) . . ?
O5B C15B C14B 121.79(16) . . ?
O6B C15B C14B 112.63(15) . . ?
O6B C16B C17B 104.95(17) . . ?
O7B C21B C31B 104.69(14) . . ?
O7B C21B C22B 110.08(14) . . ?
C31B C21B C22B 115.20(15) . . ?
O7B C21B C14B 107.15(14) . . ?
C31B C21B C14B 116.50(14) . . ?
C22B C21B C14B 103.02(14) . . ?
C21B C22B C23B 106.70(14) . . ?
N1B C23B C24B 111.46(15) . . ?
N1B C23B C22B 102.70(13) . . ?
C24B C23B C22B 115.69(14) . . ?
C25B C24B C29B 119.21(17) . . ?
C25B C24B C23B 118.75(17) . . ?
C29B C24B C23B 121.99(16) . . ?
C24B C25B C26B 120.73(19) . . ?
C27B C26B C25B 118.67(18) . . ?
C26B C27B C28B 121.89(17) . . ?
C26B C27B Cl1B 119.07(15) . . ?
C28B C27B Cl1B 119.03(16) . . ?
C29B C28B C27B 118.50(19) . . ?
C28B C29B C24B 120.98(18) . . ?
C36B C31B C32B 121.00(17) . . ?
C36B C31B C21B 109.09(15) . . ?
C32B C31B C21B 129.86(16) . . ?
C31B C32B C33B 117.99(18) . . ?
C34B C33B C32B 121.09(19) . . ?
C33B C34B C35B 120.53(19) . . ?
C36B C35B C34B 118.47(18) . . ?
C31B C36B C35B 120.86(18) . . ?
C31B C36B C37B 109.61(17) . . ?
C35B C36B C37B 129.50(18) . . ?
O7B C37B C36B 105.16(15) . . ?

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 C14A 7.87(17) . . . . ?
O1A S1A N1A C14A -122.77(14) . . . . ?
C1A S1A N1A C14A 123.66(15) . . . . ?
O2A S1A N1A C23A 159.16(13) . . . . ?
O1A S1A N1A C23A 28.52(16) . . . . ?
C1A S1A N1A C23A -85.05(15) . . . . ?
O2A S1A C1A C6A 22.97(19) . . . . ?
O1A S1A C1A C6A 153.10(16) . . . . ?
N1A S1A C1A C6A -91.13(17) . . . . ?
O2A S1A C1A C2A -155.22(16) . . . . ?
O1A S1A C1A C2A -25.09(18) . . . . ?
N1A S1A C1A C2A 90.68(17) . . . . ?
C6A C1A C2A C3A -0.2(3) . . . . ?
S1A C1A C2A C3A 177.92(17) . . . . ?
C1A C2A C3A C4A -0.8(3) . . . . ?
C2A C3A C4A C5A 1.5(4) . . . . ?
C3A C4A C5A C6A -1.2(4) . . . . ?
C2A C1A C6A C5A 0.5(3) . . . . ?
S1A C1A C6A C5A -177.63(18) . . . . ?
C4A C5A C6A C1A 0.2(4) . . . . ?
C13A O3A C12A C11A 89.6(2) . . . . ?
C12A O3A C13A O4A 1.2(3) . . . . ?
C12A O3A C13A C14A 178.15(14) . . . . ?
C23A N1A C14A C13A 130.36(15) . . . . ?
S1A N1A C14A C13A -77.04(17) . . . . ?
C23A N1A C14A C15A -100.58(17) . . . . ?
S1A N1A C14A C15A 52.02(19) . . . . ?
C23A N1A C14A C21A 14.39(18) . . . . ?
S1A N1A C14A C21A 167.00(12) . . . . ?
O4A C13A C14A N1A 6.9(3) . . . . ?
O3A C13A C14A N1A -170.15(14) . . . . ?
O4A C13A C14A C15A -119.4(2) . . . . ?
O3A C13A C14A C15A 63.57(19) . . . . ?
O4A C13A C14A C21A 118.8(2) . . . . ?
O3A C13A C14A C21A -58.23(18) . . . . ?
C16A O6A C15A O5A 5.4(3) . . . . ?
C16A O6A C15A C14A -171.02(16) . . . . ?
N1A C14A C15A O5A 39.4(2) . . . . ?
C13A C14A C15A O5A 166.21(17) . . . . ?
C21A C14A C15A O5A -71.7(2) . . . . ?
N1A C14A C15A O6A -143.99(15) . . . . ?
C13A C14A C15A O6A -17.2(2) . . . . ?
C21A C14A C15A O6A 104.88(17) . . . . ?
C15A O6A C16A C17A 146.18(19) . . . . ?
C37A O7A C21A C31A -6.8(2) . . . . ?
C37A O7A C21A C22A -132.42(16) . . . . ?
C37A O7A C21A C14A 117.08(16) . . . . ?
N1A C14A C21A O7A 85.32(15) . . . . ?
C13A C14A C21A O7A -32.42(18) . . . . ?
C15A C14A C21A O7A -158.36(14) . . . . ?
N1A C14A C21A C31A -157.78(15) . . . . ?
C13A C14A C21A C31A 84.48(18) . . . . ?
C15A C14A C21A C31A -41.5(2) . . . . ?
N1A C14A C21A C22A -30.31(17) . . . . ?
C13A C14A C21A C22A -148.05(14) . . . . ?
C15A C14A C21A C22A 86.01(16) . . . . ?
O7A C21A C22A C23A -78.01(17) . . . . ?
C31A C21A C22A C23A 163.32(15) . . . . ?
C14A C21A C22A C23A 36.19(17) . . . . ?
C14A N1A C23A C24A -116.91(16) . . . . ?
S1A N1A C23A C24A 89.91(16) . . . . ?
C14A N1A C23A C22A 7.49(19) . . . . ?
S1A N1A C23A C22A -145.69(12) . . . . ?
C21A C22A C23A N1A -27.62(17) . . . . ?
C21A C22A C23A C24A 94.83(18) . . . . ?
N1A C23A C24A C29A -156.71(16) . . . . ?
C22A C23A C24A C29A 86.3(2) . . . . ?
N1A C23A C24A C25A 22.1(2) . . . . ?
C22A C23A C24A C25A -94.9(2) . . . . ?
C29A C24A C25A C26A 0.3(3) . . . . ?
C23A C24A C25A C26A -178.51(17) . . . . ?
C24A C25A C26A C27A 0.2(3) . . . . ?
C25A C26A C27A C28A -1.4(3) . . . . ?
C25A C26A C27A Cl1A -179.55(16) . . . . ?
C26A C27A C28A C29A 2.0(3) . . . . ?
Cl1A C27A C28A C29A -179.90(17) . . . . ?
C25A C24A C29A C28A 0.2(3) . . . . ?
C23A C24A C29A C28A 179.14(19) . . . . ?
C27A C28A C29A C24A -1.4(3) . . . . ?
O7A C21A C31A C36A 5.3(2) . . . . ?
C22A C21A C31A C36A 126.63(17) . . . . ?
C14A C21A C31A C36A -113.36(18) . . . . ?
O7A C21A C31A C32A -174.0(2) . . . . ?
C22A C21A C31A C32A -52.6(3) . . . . ?
C14A C21A C31A C32A 67.4(3) . . . . ?
C36A C31A C32A C33A 1.7(3) . . . . ?
C21A C31A C32A C33A -179.2(2) . . . . ?
C31A C32A C33A C34A -0.3(3) . . . . ?
C32A C33A C34A C35A -0.7(4) . . . . ?
C33A C34A C35A C36A 0.3(4) . . . . ?
C32A C31A C36A C35A -2.1(3) . . . . ?
C21A C31A C36A C35A 178.64(19) . . . . ?
C32A C31A C36A C37A 177.42(18) . . . . ?
C21A C31A C36A C37A -1.9(2) . . . . ?
C34A C35A C36A C31A 1.0(3) . . . . ?
C34A C35A C36A C37A -178.3(2) . . . . ?
C21A O7A C37A C36A 5.8(2) . . . . ?
C31A C36A C37A O7A -2.2(2) . . . . ?
C35A C36A C37A O7A 177.2(2) . . . . ?
O2B S1B N1B C14B -118.25(14) . . . . ?
O1B S1B N1B C14B 11.88(16) . . . . ?
C1B S1B N1B C14B 128.06(14) . . . . ?
O2B S1B N1B C23B 34.71(15) . . . . ?
O1B S1B N1B C23B 164.84(12) . . . . ?
C1B S1B N1B C23B -78.98(15) . . . . ?
O2B S1B C1B C6B -17.78(19) . . . . ?
O1B S1B C1B C6B -148.38(16) . . . . ?
N1B S1B C1B C6B 98.61(17) . . . . ?
O2B S1B C1B C2B 164.26(16) . . . . ?
O1B S1B C1B C2B 33.67(19) . . . . ?
N1B S1B C1B C2B -79.35(17) . . . . ?
C6B C1B C2B C3B -1.9(3) . . . . ?
S1B C1B C2B C3B 176.02(16) . . . . ?
C1B C2B C3B C4B 0.6(3) . . . . ?
C2B C3B C4B C5B 1.2(4) . . . . ?
C3B C4B C5B C6B -1.7(4) . . . . ?
C2B C1B C6B C5B 1.4(3) . . . . ?
S1B C1B C6B C5B -176.57(19) . . . . ?
C4B C5B C6B C1B 0.4(4) . . . . ?
C13B O4B C12B C11B 169.4(2) . . . . ?
C12B O4B C13B O3B 2.5(3) . . . . ?
C12B O4B C13B C14B -179.92(16) . . . . ?
C23B N1B C14B C13B 129.48(15) . . . . ?
S1B N1B C14B C13B -76.42(17) . . . . ?
C23B N1B C14B C15B -101.96(16) . . . . ?
S1B N1B C14B C15B 52.14(18) . . . . ?
C23B N1B C14B C21B 14.49(17) . . . . ?
S1B N1B C14B C21B 168.59(11) . . . . ?
O3B C13B C14B N1B 3.5(3) . . . . ?
O4B C13B C14B N1B -174.12(14) . . . . ?
O3B C13B C14B C15B -122.5(2) . . . . ?
O4B C13B C14B C15B 59.9(2) . . . . ?
O3B C13B C14B C21B 114.9(2) . . . . ?
O4B C13B C14B C21B -62.65(18) . . . . ?
C16B O6B C15B O5B 7.4(3) . . . . ?
C16B O6B C15B C14B -170.31(16) . . . . ?
N1B C14B C15B O5B 39.2(2) . . . . ?
C13B C14B C15B O5B 165.96(17) . . . . ?
C21B C14B C15B O5B -72.5(2) . . . . ?
N1B C14B C15B O6B -142.93(15) . . . . ?
C13B C14B C15B O6B -16.2(2) . . . . ?
C21B C14B C15B O6B 105.36(17) . . . . ?
C15B O6B C16B C17B 168.87(18) . . . . ?
C37B O7B C21B C31B 0.1(2) . . . . ?
C37B O7B C21B C22B -124.29(17) . . . . ?
C37B O7B C21B C14B 124.38(16) . . . . ?
N1B C14B C21B O7B 87.46(15) . . . . ?
C13B C14B C21B O7B -30.15(18) . . . . ?
C15B C14B C21B O7B -155.81(14) . . . . ?
N1B C14B C21B C31B -155.77(15) . . . . ?
C13B C14B C21B C31B 86.62(18) . . . . ?
C15B C14B C21B C31B -39.0(2) . . . . ?
N1B C14B C21B C22B -28.65(16) . . . . ?
C13B C14B C21B C22B -146.26(14) . . . . ?
C15B C14B C21B C22B 88.08(16) . . . . ?
O7B C21B C22B C23B -80.58(17) . . . . ?
C31B C21B C22B C23B 161.36(14) . . . . ?
C14B C21B C22B C23B 33.41(17) . . . . ?
C14B N1B C23B C24B -118.90(15) . . . . ?
S1B N1B C23B C24B 86.35(16) . . . . ?
C14B N1B C23B C22B 5.57(18) . . . . ?
S1B N1B C23B C22B -149.17(12) . . . . ?
C21B C22B C23B N1B -24.65(17) . . . . ?
C21B C22B C23B C24B 96.99(18) . . . . ?
N1B C23B C24B C25B -149.84(16) . . . . ?
C22B C23B C24B C25B 93.3(2) . . . . ?
N1B C23B C24B C29B 27.6(2) . . . . ?
C22B C23B C24B C29B -89.2(2) . . . . ?
C29B C24B C25B C26B 0.3(3) . . . . ?
C23B C24B C25B C26B 177.90(17) . . . . ?
C24B C25B C26B C27B -1.2(3) . . . . ?
C25B C26B C27B C28B 1.0(3) . . . . ?
C25B C26B C27B Cl1B -178.09(15) . . . . ?
C26B C27B C28B C29B 0.0(3) . . . . ?
Cl1B C27B C28B C29B 179.12(15) . . . . ?
C27B C28B C29B C24B -0.9(3) . . . . ?
C25B C24B C29B C28B 0.7(3) . . . . ?
C23B C24B C29B C28B -176.76(18) . . . . ?
O7B C21B C31B C36B 1.0(2) . . . . ?
C22B C21B C31B C36B 122.04(17) . . . . ?
C14B C21B C31B C36B -117.12(17) . . . . ?
O7B C21B C31B C32B -176.27(19) . . . . ?
C22B C21B C31B C32B -55.2(3) . . . . ?
C14B C21B C31B C32B 65.6(3) . . . . ?
C36B C31B C32B C33B 2.6(3) . . . . ?
C21B C31B C32B C33B 179.62(19) . . . . ?
C31B C32B C33B C34B -1.1(3) . . . . ?
C32B C33B C34B C35B -0.8(4) . . . . ?
C33B C34B C35B C36B 1.3(4) . . . . ?
C32B C31B C36B C35B -2.3(3) . . . . ?
C21B C31B C36B C35B -179.81(19) . . . . ?
C32B C31B C36B C37B 175.89(19) . . . . ?
C21B C31B C36B C37B -1.7(2) . . . . ?
C34B C35B C36B C31B 0.3(3) . . . . ?
C34B C35B C36B C37B -177.5(2) . . . . ?
C21B O7B C37B C36B -1.0(2) . . . . ?
C31B C36B C37B O7B 1.7(2) . . . . ?
C35B C36B C37B O7B 179.6(2) . . . . ?

_refine_diff_density_max         0.308
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.035


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, PE, Hexane'
