# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_20210326zpc_0m
_database_code_depnum_ccdc_archive 'CCDC 2266556'
loop_
_audit_author_name
_audit_author_address
'Yong-Long Zhao'
;Gui Zhou Medical University 
China
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2021-04-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C23 H18 Cl N O4 S2)'
_chemical_formula_sum            'C2 H2 Cl2 N2 O2 S2'
_chemical_formula_weight         221.08
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.968(4)
_cell_length_b                   10.282(5)
_cell_length_c                   12.508(6)
_cell_angle_alpha                66.07(2)
_cell_angle_beta                 86.01(2)
_cell_angle_gamma                84.86(2)
_cell_volume                     1049.2(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.960
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.799
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             880
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26327
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         83.755
_diffrn_reflns_theta_min         3.869
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_full    0.853
_reflns_Friedel_fraction_max     0.725
_reflns_number_gt                5651
_reflns_number_total             7572
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details 
;
 Flack x determined using 1910 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.39(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.679
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7572
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.1021
_refine_ls_restrained_S_all      1.678
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2412
_refine_ls_wR_factor_ref         0.2650
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00P(H00P), C00W(H00W), C00X(H00X), C014(H014)
2.b Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00B), C01O(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00G(H00G), C00L(H00L), C00N(H00N), C00Q(H00Q), C00R(H00R),
 C00T(H00T), C010(H010), C012(H012), C013(H013), C015(H015), C016(H016),
 C017(H017), C01A(H01C), C01B(H01E), C01D(H01D), C01E(H01F), C01H(H01H),
 C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N),
 C01P(H01P), C8(H8)
2.d Idealised tetrahedral OH refined as rotating group:
 O008(H008), O00K(H00K)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S01 S 0.1297(3) 0.0722(3) 0.7365(3) 0.0478(8) Uani 1 1 d . . . . .
S002 S 0.1050(4) 0.5842(3) 0.6235(3) 0.0584(10) Uani 1 1 d . . . . .
S003 S 0.8709(3) 0.9309(3) 0.2631(3) 0.0481(8) Uani 1 1 d . . . . .
Cl04 Cl 0.2438(6) 0.4243(5) 1.2048(4) 0.0864(14) Uani 1 1 d . . . . .
S005 S 0.8951(4) 0.4192(3) 0.3770(3) 0.0571(10) Uani 1 1 d . . . . .
Cl06 Cl 0.7561(6) 0.5747(6) -0.2050(4) 0.0867(14) Uani 1 1 d . . . . .
O007 O 0.5257(12) 0.5360(10) 0.3338(10) 0.061(3) Uani 1 1 d . . . . .
O008 O 0.3594(13) 0.3323(11) 0.5060(10) 0.062(3) Uani 1 1 d . . . . .
H008 H 0.388654 0.397427 0.446449 0.093 Uiso 1 1 calc R U . . .
O009 O 1.0014(11) 0.8331(11) 0.3027(11) 0.062(3) Uani 1 1 d . . . . .
O00A O 0.1224(15) -0.0485(12) 0.8436(10) 0.068(3) Uani 1 1 d . . . . .
O00B O 0.4718(11) 0.4708(9) 0.6719(9) 0.051(2) Uani 1 1 d . . . . .
O00C O 0.0002(11) 0.1631(11) 0.6969(11) 0.061(3) Uani 1 1 d . . . . .
C00D C 0.324(2) -0.0738(18) 0.4548(18) 0.073(5) Uani 1 1 d . . . . .
H00D H 0.366113 -0.100386 0.396067 0.088 Uiso 1 1 calc R U . . .
N00E N 0.7440(13) 0.8356(10) 0.2471(9) 0.044(2) Uani 1 1 d . . . . .
C00F C 0.7382(15) 0.6746(12) 0.3103(11) 0.042(3) Uani 1 1 d . . . . .
C00G C 0.6465(18) 0.1841(18) 0.8107(14) 0.056(4) Uani 1 1 d . . . . .
H00G H 0.711737 0.256107 0.792566 0.068 Uiso 1 1 calc R U . . .
N00H N 0.2541(11) 0.1703(10) 0.7582(9) 0.039(2) Uani 1 1 d . . . . .
C00I C 0.5799(14) 0.6479(13) 0.2925(12) 0.045(3) Uani 1 1 d . . . . .
O00J O 0.8807(13) 1.0558(11) 0.1565(10) 0.062(3) Uani 1 1 d . . . . .
O00K O 0.6455(12) 0.6722(10) 0.4979(9) 0.058(3) Uani 1 1 d . . . . .
H00K H 0.599814 0.605340 0.544541 0.088 Uiso 1 1 calc R U . . .
C00L C 0.2894(18) 0.5031(19) 0.9754(18) 0.069(5) Uani 1 1 d . . . . .
H00L H 0.361143 0.559430 0.981620 0.083 Uiso 1 1 calc R U . . .
C00M C 0.8353(14) 0.5921(12) 0.1440(12) 0.042(3) Uani 1 1 d . . . . .
C00N C 0.6923(19) 0.047(2) 0.8725(15) 0.075(5) Uani 1 1 d . . . . .
H00N H 0.790810 0.022465 0.895855 0.090 Uiso 1 1 calc R U . . .
C00O C 0.7810(18) 0.4551(13) 0.4897(13) 0.053(3) Uani 1 1 d . . . . .
H00A H 0.683602 0.416632 0.499923 0.064 Uiso 1 1 calc R U . . .
H00B H 0.830134 0.414273 0.563963 0.064 Uiso 1 1 calc R U . . .
C00P C 0.1363(15) 0.4061(13) 0.7414(11) 0.040(3) Uani 1 1 d . . . . .
H00P H 0.043576 0.357478 0.753286 0.048 Uiso 1 1 calc R U . . .
C00Q C 0.5608(17) 1.0341(15) 0.1325(14) 0.055(3) Uani 1 1 d . . . . .
H00Q H 0.628312 1.104886 0.110329 0.066 Uiso 1 1 calc R U . . .
C00R C 0.9091(14) 0.6771(13) 0.0428(12) 0.043(3) Uani 1 1 d . . . . .
H00R H 0.974442 0.740062 0.047065 0.051 Uiso 1 1 calc R U . . .
C00S C 0.7972(17) 0.9855(14) 0.3748(12) 0.050(3) Uani 1 1 d . . . . .
C00T C 0.7342(18) 0.4999(16) 0.1344(14) 0.056(4) Uani 1 1 d . . . . .
H00T H 0.679970 0.444192 0.201022 0.068 Uiso 1 1 calc R U . . .
C00U C 0.2172(18) 0.4231(17) 1.0694(13) 0.055(4) Uani 1 1 d . . . . .
C00V C 0.4953(13) 0.2168(14) 0.7736(12) 0.044(3) Uani 1 1 d . . . . .
C00W C 0.7660(16) 0.6192(14) 0.4424(11) 0.046(3) Uani 1 1 d . . . . .
H00W H 0.860117 0.653472 0.452961 0.055 Uiso 1 1 calc R U . . .
C00X C 0.2383(15) 0.3838(14) 0.5579(12) 0.046(3) Uani 1 1 d . . . . .
H00X H 0.146894 0.347850 0.544466 0.055 Uiso 1 1 calc R U . . .
C00Y C 0.6005(14) 0.8934(13) 0.1982(11) 0.045(3) Uani 1 1 d . . . . .
C00Z C 0.5010(16) 0.7892(13) 0.2236(11) 0.044(3) Uani 1 1 d . . . . .
C010 C 0.1182(18) 0.3315(15) 1.0660(12) 0.053(3) Uani 1 1 d . . . . .
H010 H 0.069062 0.272698 1.134235 0.064 Uiso 1 1 calc R U . . .
C011 C 0.3965(15) 0.1110(12) 0.8016(11) 0.043(3) Uani 1 1 d . . . . .
C012 C 0.693(2) 1.1027(16) 0.3457(15) 0.067(4) Uani 1 1 d . . . . .
H012 H 0.663761 1.154150 0.269077 0.080 Uiso 1 1 calc R U . . .
C013 C 0.589(2) -0.0615(18) 0.9018(15) 0.067(5) Uani 1 1 d . . . . .
H013 H 0.622671 -0.155784 0.944607 0.080 Uiso 1 1 calc R U . . .
C014 C 0.8628(15) 0.5966(14) 0.2593(12) 0.045(3) Uani 1 1 d . . . . .
H014 H 0.954505 0.646313 0.248807 0.054 Uiso 1 1 calc R U . . .
C015 C 0.0913(15) 0.3269(14) 0.9579(12) 0.045(3) Uani 1 1 d . . . . .
H015 H 0.022808 0.266241 0.954196 0.055 Uiso 1 1 calc R U . . .
C016 C 0.2629(17) 0.5075(14) 0.8653(12) 0.052(3) Uani 1 1 d . . . . .
H016 H 0.308753 0.572683 0.798397 0.062 Uiso 1 1 calc R U . . .
C017 C 0.406(2) 1.0635(18) 0.1007(15) 0.064(4) Uani 1 1 d . . . . .
H017 H 0.372445 1.157836 0.058904 0.076 Uiso 1 1 calc R U . . .
C018 C 0.7894(16) 0.5836(15) -0.0715(14) 0.054(3) Uani 1 1 d . . . . .
C019 C 0.1675(14) 0.4135(12) 0.8569(11) 0.040(3) Uani 1 1 d . . . . .
C01A C 0.8907(17) 0.6736(13) -0.0654(13) 0.053(3) Uani 1 1 d . . . . .
H01C H 0.945001 0.730122 -0.131581 0.063 Uiso 1 1 calc R U . . .
C01B C 0.840(3) 0.9087(19) 0.4873(16) 0.085(6) Uani 1 1 d . . . . .
H01E H 0.904874 0.827714 0.505043 0.102 Uiso 1 1 calc R U . . .
C01C C 0.2569(12) 0.3262(11) 0.6926(11) 0.036(2) Uani 1 1 d . . . . .
C01D C 0.153(2) 0.0843(18) 0.5131(17) 0.071(5) Uani 1 1 d . . . . .
H01D H 0.080092 0.159901 0.493172 0.085 Uiso 1 1 calc R U . . .
C01E C 0.635(2) 1.138(2) 0.435(2) 0.094(7) Uani 1 1 d . . . . .
H01F H 0.562655 1.213224 0.421145 0.113 Uiso 1 1 calc R U . . .
C01F C 0.4228(13) 0.3478(13) 0.7093(10) 0.040(3) Uani 1 1 d . . . . .
C01G C 0.1987(17) 0.0168(13) 0.6260(13) 0.052(3) Uani 1 1 d . . . . .
C01H C 0.783(3) 0.9536(19) 0.5769(18) 0.088(6) Uani 1 1 d . . . . .
H01H H 0.815015 0.906780 0.653300 0.105 Uiso 1 1 calc R U . . .
C01I C 0.299(2) -0.0996(17) 0.6503(17) 0.071(5) Uani 1 1 d . . . . .
H01I H 0.323552 -0.151846 0.727960 0.085 Uiso 1 1 calc R U . . .
C01J C 0.4471(18) -0.0328(13) 0.8704(12) 0.051(3) Uani 1 1 d . . . . .
H01J H 0.381856 -0.105497 0.893052 0.061 Uiso 1 1 calc R U . . .
C01K C 0.365(2) -0.1434(18) 0.5679(18) 0.080(5) Uani 1 1 d . . . . .
H01K H 0.437195 -0.219384 0.588518 0.096 Uiso 1 1 calc R U . . .
C01L C 0.215(4) 0.039(2) 0.4307(18) 0.109(9) Uani 1 1 d . . . . .
H01L H 0.182619 0.085859 0.354431 0.130 Uiso 1 1 calc R U . . .
C01M C 0.3550(16) 0.8200(17) 0.1902(14) 0.054(3) Uani 1 1 d . . . . .
H01M H 0.289428 0.748214 0.208644 0.065 Uiso 1 1 calc R U . . .
C01N C 0.7129(18) 0.4894(16) 0.0299(12) 0.053(3) Uani 1 1 d . . . . .
H01N H 0.651182 0.423431 0.026114 0.064 Uiso 1 1 calc R U . . .
C01O C 0.2154(18) 0.5414(16) 0.5154(14) 0.059(4) Uani 1 1 d . . . . .
H01A H 0.164372 0.579967 0.442005 0.071 Uiso 1 1 calc R U . . .
H01B H 0.311435 0.583031 0.502263 0.071 Uiso 1 1 calc R U . . .
C01P C 0.3087(17) 0.9619(17) 0.1280(13) 0.057(3) Uani 1 1 d . . . . .
H01P H 0.210084 0.986903 0.105251 0.068 Uiso 1 1 calc R U . . .
C8 C 0.686(4) 1.063(3) 0.5479(19) 0.116(9) Uani 1 1 d . . . . .
H8 H 0.648073 1.091700 0.606227 0.139 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
S01 O00A 1.412(12) . ?
S01 O00C 1.406(11) . ?
S01 N00H 1.674(11) . ?
S01 C01G 1.753(14) . ?
S002 C00P 1.839(13) . ?
S002 C01O 1.794(17) . ?
S003 O009 1.446(11) . ?
S003 N00E 1.638(11) . ?
S003 O00J 1.432(11) . ?
S003 C00S 1.774(14) . ?
Cl04 C00U 1.731(14) . ?
S005 C00O 1.823(15) . ?
S005 C014 1.834(15) . ?
Cl06 C018 1.756(14) . ?
O007 C00I 1.187(15) . ?
O008 H008 0.8200 . ?
O008 C00X 1.399(18) . ?
O00B C01F 1.266(14) . ?
C00D H00D 0.9300 . ?
C00D C01K 1.36(3) . ?
C00D C01L 1.40(3) . ?
N00E C00F 1.522(15) . ?
N00E C00Y 1.435(16) . ?
C00F C00I 1.518(18) . ?
C00F C00W 1.545(18) . ?
C00F C014 1.566(18) . ?
C00G H00G 0.9300 . ?
C00G C00N 1.35(2) . ?
C00G C00V 1.43(2) . ?
N00H C011 1.410(16) . ?
N00H C01C 1.477(15) . ?
C00I C00Z 1.496(17) . ?
O00K H00K 0.8200 . ?
O00K C00W 1.430(17) . ?
C00L H00L 0.9300 . ?
C00L C00U 1.30(2) . ?
C00L C016 1.40(2) . ?
C00M C00R 1.376(19) . ?
C00M C00T 1.412(17) . ?
C00M C014 1.500(19) . ?
C00N H00N 0.9300 . ?
C00N C013 1.42(3) . ?
C00O H00A 0.9700 . ?
C00O H00B 0.9700 . ?
C00O C00W 1.541(18) . ?
C00P H00P 0.9800 . ?
C00P C019 1.524(18) . ?
C00P C01C 1.540(16) . ?
C00Q H00Q 0.9300 . ?
C00Q C00Y 1.370(19) . ?
C00Q C017 1.44(2) . ?
C00R H00R 0.9300 . ?
C00R C01A 1.39(2) . ?
C00S C012 1.40(2) . ?
C00S C01B 1.37(2) . ?
C00T H00T 0.9300 . ?
C00T C01N 1.383(19) . ?
C00U C010 1.37(2) . ?
C00V C011 1.382(18) . ?
C00V C01F 1.387(18) . ?
C00W H00W 0.9800 . ?
C00X H00X 0.9800 . ?
C00X C01C 1.559(19) . ?
C00X C01O 1.486(19) . ?
C00Y C00Z 1.378(18) . ?
C00Z C01M 1.37(2) . ?
C010 H010 0.9300 . ?
C010 C015 1.409(18) . ?
C011 C01J 1.427(17) . ?
C012 H012 0.9300 . ?
C012 C01E 1.37(2) . ?
C013 H013 0.9300 . ?
C013 C01J 1.33(2) . ?
C014 H014 0.9800 . ?
C015 H015 0.9300 . ?
C015 C019 1.390(19) . ?
C016 H016 0.9300 . ?
C016 C019 1.386(19) . ?
C017 H017 0.9300 . ?
C017 C01P 1.34(2) . ?
C018 C01A 1.380(19) . ?
C018 C01N 1.42(2) . ?
C01A H01C 0.9300 . ?
C01B H01E 0.9300 . ?
C01B C01H 1.42(3) . ?
C01C C01F 1.564(15) . ?
C01D H01D 0.9300 . ?
C01D C01G 1.37(2) . ?
C01D C01L 1.36(3) . ?
C01E H01F 0.9300 . ?
C01E C8 1.39(3) . ?
C01G C01I 1.373(19) . ?
C01H H01H 0.9300 . ?
C01H C8 1.30(4) . ?
C01I H01I 0.9300 . ?
C01I C01K 1.36(2) . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01M C01P 1.39(2) . ?
C01N H01N 0.9300 . ?
C01O H01A 0.9700 . ?
C01O H01B 0.9700 . ?
C01P H01P 0.9300 . ?
C8 H8 0.9300 . ?

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
O00A S01 N00H 104.1(6) . . ?
O00A S01 C01G 108.9(7) . . ?
O00C S01 O00A 119.3(8) . . ?
O00C S01 N00H 106.3(5) . . ?
O00C S01 C01G 108.3(7) . . ?
N00H S01 C01G 109.6(6) . . ?
C01O S002 C00P 94.6(6) . . ?
O009 S003 N00E 105.1(6) . . ?
O009 S003 C00S 110.4(7) . . ?
N00E S003 C00S 105.5(6) . . ?
O00J S003 O009 119.7(7) . . ?
O00J S003 N00E 107.4(6) . . ?
O00J S003 C00S 107.8(7) . . ?
C00O S005 C014 96.6(6) . . ?
C00X O008 H008 109.5 . . ?
C01K C00D H00D 121.4 . . ?
C01K C00D C01L 117.2(16) . . ?
C01L C00D H00D 121.4 . . ?
C00F N00E S003 125.6(9) . . ?
C00Y N00E S003 124.1(8) . . ?
C00Y N00E C00F 108.1(10) . . ?
N00E C00F C00W 113.0(10) . . ?
N00E C00F C014 110.6(10) . . ?
C00I C00F N00E 103.7(10) . . ?
C00I C00F C00W 109.9(11) . . ?
C00I C00F C014 113.9(10) . . ?
C00W C00F C014 106.0(11) . . ?
C00N C00G H00G 120.7 . . ?
C00N C00G C00V 118.6(16) . . ?
C00V C00G H00G 120.7 . . ?
C011 N00H S01 121.5(8) . . ?
C011 N00H C01C 110.4(9) . . ?
C01C N00H S01 123.4(8) . . ?
O007 C00I C00F 125.7(12) . . ?
O007 C00I C00Z 126.4(12) . . ?
C00Z C00I C00F 107.7(11) . . ?
C00W O00K H00K 109.5 . . ?
C00U C00L H00L 118.9 . . ?
C00U C00L C016 122.1(14) . . ?
C016 C00L H00L 118.9 . . ?
C00R C00M C00T 117.2(13) . . ?
C00R C00M C014 121.1(11) . . ?
C00T C00M C014 121.7(13) . . ?
C00G C00N H00N 120.1 . . ?
C00G C00N C013 119.8(15) . . ?
C013 C00N H00N 120.1 . . ?
S005 C00O H00A 111.0 . . ?
S005 C00O H00B 111.0 . . ?
H00A C00O H00B 109.0 . . ?
C00W C00O S005 103.8(9) . . ?
C00W C00O H00A 111.0 . . ?
C00W C00O H00B 111.0 . . ?
S002 C00P H00P 107.2 . . ?
C019 C00P S002 112.1(8) . . ?
C019 C00P H00P 107.2 . . ?
C019 C00P C01C 116.8(10) . . ?
C01C C00P S002 105.8(9) . . ?
C01C C00P H00P 107.2 . . ?
C00Y C00Q H00Q 122.7 . . ?
C00Y C00Q C017 114.7(14) . . ?
C017 C00Q H00Q 122.7 . . ?
C00M C00R H00R 118.4 . . ?
C00M C00R C01A 123.2(12) . . ?
C01A C00R H00R 118.4 . . ?
C012 C00S S003 118.8(11) . . ?
C01B C00S S003 119.1(13) . . ?
C01B C00S C012 122.0(15) . . ?
C00M C00T H00T 118.8 . . ?
C01N C00T C00M 122.5(14) . . ?
C01N C00T H00T 118.8 . . ?
C00L C00U Cl04 122.0(13) . . ?
C00L C00U C010 121.1(13) . . ?
C010 C00U Cl04 116.9(12) . . ?
C011 C00V C00G 121.3(13) . . ?
C011 C00V C01F 109.3(10) . . ?
C01F C00V C00G 129.4(12) . . ?
C00F C00W H00W 109.2 . . ?
O00K C00W C00F 109.2(12) . . ?
O00K C00W C00O 113.2(10) . . ?
O00K C00W H00W 109.2 . . ?
C00O C00W C00F 106.7(11) . . ?
C00O C00W H00W 109.2 . . ?
O008 C00X H00X 108.1 . . ?
O008 C00X C01C 110.1(11) . . ?
O008 C00X C01O 116.0(12) . . ?
C01C C00X H00X 108.1 . . ?
C01O C00X H00X 108.1 . . ?
C01O C00X C01C 106.2(10) . . ?
C00Q C00Y N00E 126.3(12) . . ?
C00Q C00Y C00Z 121.5(13) . . ?
C00Z C00Y N00E 112.1(11) . . ?
C00Y C00Z C00I 108.3(12) . . ?
C01M C00Z C00I 129.2(13) . . ?
C01M C00Z C00Y 122.5(12) . . ?
C00U C010 H010 120.4 . . ?
C00U C010 C015 119.3(14) . . ?
C015 C010 H010 120.4 . . ?
N00H C011 C01J 130.7(12) . . ?
C00V C011 N00H 110.5(10) . . ?
C00V C011 C01J 118.8(13) . . ?
C00S C012 H012 121.6 . . ?
C01E C012 C00S 116.8(17) . . ?
C01E C012 H012 121.6 . . ?
C00N C013 H013 118.7 . . ?
C01J C013 C00N 122.6(14) . . ?
C01J C013 H013 118.7 . . ?
S005 C014 H014 107.0 . . ?
C00F C014 S005 104.9(9) . . ?
C00F C014 H014 107.0 . . ?
C00M C014 S005 113.3(9) . . ?
C00M C014 C00F 117.2(11) . . ?
C00M C014 H014 107.0 . . ?
C010 C015 H015 120.1 . . ?
C019 C015 C010 119.8(13) . . ?
C019 C015 H015 120.1 . . ?
C00L C016 H016 120.4 . . ?
C019 C016 C00L 119.2(13) . . ?
C019 C016 H016 120.4 . . ?
C00Q C017 H017 118.2 . . ?
C01P C017 C00Q 123.5(15) . . ?
C01P C017 H017 118.2 . . ?
C01A C018 Cl06 121.1(13) . . ?
C01A C018 C01N 121.9(13) . . ?
C01N C018 Cl06 116.9(10) . . ?
C015 C019 C00P 118.6(11) . . ?
C016 C019 C00P 123.1(12) . . ?
C016 C019 C015 118.2(12) . . ?
C00R C01A H01C 121.0 . . ?
C018 C01A C00R 118.0(13) . . ?
C018 C01A H01C 121.0 . . ?
C00S C01B H01E 120.3 . . ?
C00S C01B C01H 119.4(18) . . ?
C01H C01B H01E 120.3 . . ?
N00H C01C C00P 111.1(10) . . ?
N00H C01C C00X 116.3(10) . . ?
N00H C01C C01F 100.3(9) . . ?
C00P C01C C00X 107.6(10) . . ?
C00P C01C C01F 115.6(10) . . ?
C00X C01C C01F 106.0(10) . . ?
C01G C01D H01D 120.5 . . ?
C01L C01D H01D 120.5 . . ?
C01L C01D C01G 119.1(18) . . ?
C012 C01E H01F 120.1 . . ?
C012 C01E C8 120(2) . . ?
C8 C01E H01F 120.1 . . ?
O00B C01F C00V 128.9(11) . . ?
O00B C01F C01C 121.6(11) . . ?
C00V C01F C01C 109.4(9) . . ?
C01D C01G S01 122.1(12) . . ?
C01D C01G C01I 117.1(15) . . ?
C01I C01G S01 120.8(13) . . ?
C01B C01H H01H 121.3 . . ?
C8 C01H C01B 117(2) . . ?
C8 C01H H01H 121.3 . . ?
C01G C01I H01I 117.9 . . ?
C01K C01I C01G 124.1(17) . . ?
C01K C01I H01I 117.9 . . ?
C011 C01J H01J 120.5 . . ?
C013 C01J C011 119.0(14) . . ?
C013 C01J H01J 120.5 . . ?
C00D C01K C01I 118.9(16) . . ?
C00D C01K H01K 120.6 . . ?
C01I C01K H01K 120.6 . . ?
C00D C01L H01L 118.3 . . ?
C01D C01L C00D 123(2) . . ?
C01D C01L H01L 118.3 . . ?
C00Z C01M H01M 121.2 . . ?
C00Z C01M C01P 117.7(14) . . ?
C01P C01M H01M 121.2 . . ?
C00T C01N C018 117.1(13) . . ?
C00T C01N H01N 121.5 . . ?
C018 C01N H01N 121.5 . . ?
S002 C01O H01A 109.9 . . ?
S002 C01O H01B 109.9 . . ?
C00X C01O S002 108.8(11) . . ?
C00X C01O H01A 109.9 . . ?
C00X C01O H01B 109.9 . . ?
H01A C01O H01B 108.3 . . ?
C017 C01P C01M 120.0(15) . . ?
C017 C01P H01P 120.0 . . ?
C01M C01P H01P 120.0 . . ?
C01E C8 H8 117.8 . . ?
C01H C8 C01E 124(2) . . ?
C01H C8 H8 117.8 . . ?

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
S01 N00H C011 C00V 158.7(10) . . . . ?
S01 N00H C011 C01J -24.4(17) . . . . ?
S01 N00H C01C C00P 79.3(13) . . . . ?
S01 N00H C01C C00X -44.3(14) . . . . ?
S01 N00H C01C C01F -158.0(8) . . . . ?
S01 C01G C01I C01K -175.5(17) . . . . ?
S002 C00P C019 C015 132.9(11) . . . . ?
S002 C00P C019 C016 -43.9(15) . . . . ?
S002 C00P C01C N00H -159.4(8) . . . . ?
S002 C00P C01C C00X -31.0(11) . . . . ?
S002 C00P C01C C01F 87.2(11) . . . . ?
S003 N00E C00F C00I 163.9(9) . . . . ?
S003 N00E C00F C00W 44.9(16) . . . . ?
S003 N00E C00F C014 -73.7(14) . . . . ?
S003 N00E C00Y C00Q 17.2(19) . . . . ?
S003 N00E C00Y C00Z -163.3(10) . . . . ?
S003 C00S C012 C01E 178.0(15) . . . . ?
S003 C00S C01B C01H 178.7(16) . . . . ?
Cl04 C00U C010 C015 179.5(11) . . . . ?
S005 C00O C00W C00F 41.9(13) . . . . ?
S005 C00O C00W O00K 162.1(10) . . . . ?
Cl06 C018 C01A C00R 178.7(10) . . . . ?
Cl06 C018 C01N C00T -177.5(12) . . . . ?
O007 C00I C00Z C00Y 176.0(14) . . . . ?
O007 C00I C00Z C01M -2(2) . . . . ?
O008 C00X C01C N00H -64.2(14) . . . . ?
O008 C00X C01C C00P 170.4(10) . . . . ?
O008 C00X C01C C01F 46.2(13) . . . . ?
O008 C00X C01O S002 -159.4(10) . . . . ?
O009 S003 N00E C00F 24.7(13) . . . . ?
O009 S003 N00E C00Y -173.8(10) . . . . ?
O009 S003 C00S C012 165.9(12) . . . . ?
O009 S003 C00S C01B -16.6(16) . . . . ?
O00A S01 N00H C011 51.3(11) . . . . ?
O00A S01 N00H C01C -155.3(10) . . . . ?
O00A S01 C01G C01D 146.6(14) . . . . ?
O00A S01 C01G C01I -31.6(17) . . . . ?
O00C S01 N00H C011 178.2(10) . . . . ?
O00C S01 N00H C01C -28.4(12) . . . . ?
O00C S01 C01G C01D 15.4(15) . . . . ?
O00C S01 C01G C01I -162.8(14) . . . . ?
N00E S003 C00S C012 -81.0(13) . . . . ?
N00E S003 C00S C01B 96.5(15) . . . . ?
N00E C00F C00I O007 -175.5(13) . . . . ?
N00E C00F C00I C00Z -0.8(13) . . . . ?
N00E C00F C00W O00K 65.8(14) . . . . ?
N00E C00F C00W C00O -171.5(11) . . . . ?
N00E C00F C014 S005 156.7(9) . . . . ?
N00E C00F C014 C00M -76.8(14) . . . . ?
N00E C00Y C00Z C00I -1.5(15) . . . . ?
N00E C00Y C00Z C01M 177.2(12) . . . . ?
C00F N00E C00Y C00Q -178.5(13) . . . . ?
C00F N00E C00Y C00Z 1.0(15) . . . . ?
C00F C00I C00Z C00Y 1.4(14) . . . . ?
C00F C00I C00Z C01M -177.1(13) . . . . ?
C00G C00N C013 C01J 0(3) . . . . ?
C00G C00V C011 N00H 178.3(12) . . . . ?
C00G C00V C011 C01J 1(2) . . . . ?
C00G C00V C01F O00B -3(2) . . . . ?
C00G C00V C01F C01C -179.7(13) . . . . ?
N00H S01 C01G C01D -100.1(14) . . . . ?
N00H S01 C01G C01I 81.7(15) . . . . ?
N00H C011 C01J C013 -179.2(13) . . . . ?
N00H C01C C01F O00B -175.5(11) . . . . ?
N00H C01C C01F C00V 1.3(13) . . . . ?
C00I C00F C00W O00K -49.4(13) . . . . ?
C00I C00F C00W C00O 73.2(13) . . . . ?
C00I C00F C014 S005 -87.0(11) . . . . ?
C00I C00F C014 C00M 39.6(16) . . . . ?
C00I C00Z C01M C01P 178.7(13) . . . . ?
O00J S003 N00E C00F 153.2(11) . . . . ?
O00J S003 N00E C00Y -45.3(12) . . . . ?
O00J S003 C00S C012 33.5(14) . . . . ?
O00J S003 C00S C01B -149.0(14) . . . . ?
C00L C00U C010 C015 -2(2) . . . . ?
C00L C016 C019 C00P -177.5(13) . . . . ?
C00L C016 C019 C015 6(2) . . . . ?
C00M C00R C01A C018 2(2) . . . . ?
C00M C00T C01N C018 -5(2) . . . . ?
C00N C00G C00V C011 1(2) . . . . ?
C00N C00G C00V C01F -179.5(15) . . . . ?
C00N C013 C01J C011 2(2) . . . . ?
C00O S005 C014 C00F -8.6(10) . . . . ?
C00O S005 C014 C00M -137.6(10) . . . . ?
C00P S002 C01O C00X 16.5(11) . . . . ?
C00P C01C C01F O00B -56.0(15) . . . . ?
C00P C01C C01F C00V 120.9(12) . . . . ?
C00Q C00Y C00Z C00I 178.0(12) . . . . ?
C00Q C00Y C00Z C01M -3(2) . . . . ?
C00Q C017 C01P C01M 0(3) . . . . ?
C00R C00M C00T C01N 3(2) . . . . ?
C00R C00M C014 S005 -132.3(11) . . . . ?
C00R C00M C014 C00F 105.3(14) . . . . ?
C00S S003 N00E C00F -92.0(11) . . . . ?
C00S S003 N00E C00Y 69.5(11) . . . . ?
C00S C012 C01E C8 3(3) . . . . ?
C00S C01B C01H C8 4(3) . . . . ?
C00T C00M C00R C01A -1.4(19) . . . . ?
C00T C00M C014 S005 47.0(15) . . . . ?
C00T C00M C014 C00F -75.3(16) . . . . ?
C00U C00L C016 C019 -6(2) . . . . ?
C00U C010 C015 C019 1(2) . . . . ?
C00V C00G C00N C013 -2(2) . . . . ?
C00V C011 C01J C013 -2.5(19) . . . . ?
C00W C00F C00I O007 -54.4(17) . . . . ?
C00W C00F C00I C00Z 120.3(12) . . . . ?
C00W C00F C014 S005 33.9(11) . . . . ?
C00W C00F C014 C00M 160.5(11) . . . . ?
C00X C01C C01F O00B 63.1(13) . . . . ?
C00X C01C C01F C00V -120.0(11) . . . . ?
C00Y N00E C00F C00I -0.1(13) . . . . ?
C00Y N00E C00F C00W -119.0(12) . . . . ?
C00Y N00E C00F C014 122.4(11) . . . . ?
C00Y C00Q C017 C01P -3(2) . . . . ?
C00Y C00Z C01M C01P 0(2) . . . . ?
C00Z C01M C01P C017 1(2) . . . . ?
C010 C015 C019 C00P 179.9(12) . . . . ?
C010 C015 C019 C016 -3.2(19) . . . . ?
C011 N00H C01C C00P -124.8(10) . . . . ?
C011 N00H C01C C00X 111.7(11) . . . . ?
C011 N00H C01C C01F -2.1(12) . . . . ?
C011 C00V C01F O00B 176.5(12) . . . . ?
C011 C00V C01F C01C -0.1(15) . . . . ?
C012 C00S C01B C01H -4(3) . . . . ?
C012 C01E C8 C01H -3(4) . . . . ?
C014 S005 C00O C00W -18.9(11) . . . . ?
C014 C00F C00I O007 64.3(17) . . . . ?
C014 C00F C00I C00Z -121.0(11) . . . . ?
C014 C00F C00W O00K -172.9(10) . . . . ?
C014 C00F C00W C00O -50.2(13) . . . . ?
C014 C00M C00R C01A 178.0(12) . . . . ?
C014 C00M C00T C01N -176.8(14) . . . . ?
C016 C00L C00U Cl04 -176.8(12) . . . . ?
C016 C00L C00U C010 4(3) . . . . ?
C017 C00Q C00Y N00E -176.3(13) . . . . ?
C017 C00Q C00Y C00Z 4(2) . . . . ?
C019 C00P C01C N00H 75.1(13) . . . . ?
C019 C00P C01C C00X -156.6(10) . . . . ?
C019 C00P C01C C01F -38.3(15) . . . . ?
C01A C018 C01N C00T 5(2) . . . . ?
C01B C00S C012 C01E 1(3) . . . . ?
C01B C01H C8 C01E -1(3) . . . . ?
C01C N00H C011 C00V 2.2(14) . . . . ?
C01C N00H C011 C01J 179.1(12) . . . . ?
C01C C00P C019 C015 -104.8(14) . . . . ?
C01C C00P C019 C016 78.4(15) . . . . ?
C01C C00X C01O S002 -36.7(13) . . . . ?
C01D C01G C01I C01K 6(3) . . . . ?
C01F C00V C011 N00H -1.2(15) . . . . ?
C01F C00V C011 C01J -178.6(11) . . . . ?
C01G S01 N00H C011 -65.0(11) . . . . ?
C01G S01 N00H C01C 88.4(11) . . . . ?
C01G C01D C01L C00D 0(3) . . . . ?
C01G C01I C01K C00D -4(3) . . . . ?
C01K C00D C01L C01D 2(3) . . . . ?
C01L C00D C01K C01I 0(3) . . . . ?
C01L C01D C01G S01 177.7(17) . . . . ?
C01L C01D C01G C01I -4(3) . . . . ?
C01N C018 C01A C00R -4(2) . . . . ?
C01O S002 C00P C019 137.4(10) . . . . ?
C01O S002 C00P C01C 9.0(10) . . . . ?
C01O C00X C01C N00H 169.4(11) . . . . ?
C01O C00X C01C C00P 44.0(13) . . . . ?
C01O C00X C01C C01F -80.2(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_so2ph
_database_code_depnum_ccdc_archive 'CCDC 2266557'
loop_
_audit_author_name
_audit_author_address
'Yong-Long Zhao'
;Gui Zhou Medical University 
China
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2022-04-30
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H20 Br N O5 S2'
_chemical_formula_sum            'C25 H20 Br N O5 S2'
_chemical_formula_weight         558.45
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Br Br -0.6763 1.2805 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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                   9.25447(8)
_cell_length_b                   13.91114(12)
_cell_length_c                   17.92573(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2307.76(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10159
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.7200
_cell_measurement_theta_min      2.4690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.453
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10959
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.004
_diffrn_reflns_theta_min         4.022
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  50.00   0.50    0.50    --   42.30 -38.00 120.00  170
  2  ω    -14.00  65.00   0.50    0.50    --   42.30 -57.00 -30.00  158
  3  ω     51.00  86.00   0.50    0.50    --   42.30 -82.00  90.00   70
  4  ω     -8.00  23.00   0.50    0.50    --   42.30 -82.00  90.00   62
  5  ω     53.00  89.00   0.50    0.50    --   42.30 -38.00 120.00   72
  6  ω     70.00 177.00   0.50    0.50    --  102.30  63.00 -30.00  214
  7  ω     89.00 177.00   0.50    0.50    --  102.30  77.00  60.00  176
  8  ω     95.00 121.00   0.50    0.50    --  102.30  82.00  90.00   52
  9  ω     94.00 192.00   0.50    0.50    --  102.30  77.00   0.00  196
 10  ω    149.00 183.00   0.50    0.50    --  102.30  82.00  90.00   68
 11  ω     40.00 106.00   0.50    0.50    --  102.30 -63.00 -90.00  132
 12  ω     70.00 151.00   0.50    0.50    --  102.30  63.00 -90.00  162
 13  ω     80.00 186.00   0.50    0.50    --  102.30  77.00 120.00  212
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1096870000
_diffrn_orient_matrix_UB_12      -0.0743460000
_diffrn_orient_matrix_UB_13      -0.0289969000
_diffrn_orient_matrix_UB_21      -0.0986501000
_diffrn_orient_matrix_UB_22      -0.0819792000
_diffrn_orient_matrix_UB_23      0.0271383000
_diffrn_orient_matrix_UB_31      -0.0771972000
_diffrn_orient_matrix_UB_32      -0.0009165000
_diffrn_orient_matrix_UB_33      -0.0762550000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                4405
_reflns_number_total             4423
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 1853 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(5)
_refine_ls_extinction_coef       0.00063(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+1.0553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0659
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.45542(4) 0.47127(3) 0.94127(2) 0.03744(12) Uani 1 1 d . . . . .
S1 S 0.28634(8) 0.68054(5) 0.58247(4) 0.02663(17) Uani 1 1 d . . . . .
S2 S 0.47552(7) 0.36098(4) 0.51822(4) 0.01676(14) Uani 1 1 d . . . . .
O1 O 0.4479(3) 0.6240(2) 0.33585(14) 0.0440(6) Uani 1 1 d . . . . .
O2 O 0.5836(2) 0.59508(14) 0.43663(11) 0.0205(4) Uani 1 1 d . . . . .
O3 O 0.3254(2) 0.38395(14) 0.51428(12) 0.0227(4) Uani 1 1 d . . . . .
O4 O 0.5212(2) 0.27755(13) 0.55817(12) 0.0238(4) Uani 1 1 d . . . . .
O5 O 0.6289(2) 0.69588(14) 0.60332(12) 0.0234(4) Uani 1 1 d . . . . .
N1 N 0.5558(2) 0.45303(15) 0.55890(13) 0.0163(4) Uani 1 1 d . . . . .
C1 C 0.4548(3) 0.59266(19) 0.48170(16) 0.0192(5) Uani 1 1 d . . . . .
H1 H 0.383435 0.549721 0.458909 0.023 Uiso 1 1 calc R U . . .
C2 C 0.3872(3) 0.6915(2) 0.49527(18) 0.0253(6) Uani 1 1 d . . . . .
H2A H 0.323177 0.708648 0.454563 0.030 Uiso 1 1 calc R U . . .
H2B H 0.461567 0.740291 0.499620 0.030 Uiso 1 1 calc R U . . .
C3 C 0.4993(3) 0.55349(18) 0.55862(16) 0.0162(5) Uani 1 1 d . . . . .
C4 C 0.6306(3) 0.61082(19) 0.58899(15) 0.0182(5) Uani 1 1 d . . . . .
C5 C 0.7493(3) 0.54364(19) 0.59825(15) 0.0170(5) Uani 1 1 d . . . . .
C6 C 0.7017(3) 0.45114(19) 0.58351(15) 0.0170(5) Uani 1 1 d . . . . .
C7 C 0.7933(3) 0.3726(2) 0.59503(16) 0.0219(6) Uani 1 1 d . . . . .
H7 H 0.762486 0.309915 0.586506 0.026 Uiso 1 1 calc R U . . .
C8 C 0.9323(3) 0.3923(2) 0.61975(17) 0.0257(6) Uani 1 1 d . . . . .
H8 H 0.994957 0.341160 0.628286 0.031 Uiso 1 1 calc R U . . .
C9 C 0.9816(3) 0.4851(2) 0.63225(16) 0.0254(6) Uani 1 1 d . . . . .
H9 H 1.076301 0.495308 0.647740 0.030 Uiso 1 1 calc R U . . .
C10 C 0.8902(3) 0.5621(2) 0.62169(16) 0.0214(6) Uani 1 1 d . . . . .
H10 H 0.921669 0.624653 0.629982 0.026 Uiso 1 1 calc R U . . .
C11 C 0.3624(3) 0.56329(19) 0.60695(16) 0.0186(5) Uani 1 1 d . . . . .
H11 H 0.293870 0.514624 0.589310 0.022 Uiso 1 1 calc R U . . .
C12 C 0.3833(3) 0.5461(2) 0.68967(16) 0.0187(5) Uani 1 1 d . . . . .
C13 C 0.3695(3) 0.4518(2) 0.71545(17) 0.0238(6) Uani 1 1 d . . . . .
H13 H 0.345671 0.403372 0.681859 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3904(4) 0.4286(2) 0.78981(18) 0.0273(6) Uani 1 1 d . . . . .
H14 H 0.381876 0.365486 0.806308 0.033 Uiso 1 1 calc R U . . .
C15 C 0.4244(3) 0.5020(2) 0.83888(17) 0.0263(6) Uani 1 1 d . . . . .
C16 C 0.4348(3) 0.5960(2) 0.81592(18) 0.0281(7) Uani 1 1 d . . . . .
H16 H 0.454609 0.644399 0.850185 0.034 Uiso 1 1 calc R U . . .
C17 C 0.4154(3) 0.6179(2) 0.74088(18) 0.0247(6) Uani 1 1 d . . . . .
H17 H 0.424134 0.681198 0.724847 0.030 Uiso 1 1 calc R U . . .
C18 C 0.5412(3) 0.35060(18) 0.42615(15) 0.0182(5) Uani 1 1 d . . . . .
C19 C 0.6796(3) 0.31566(19) 0.41436(17) 0.0205(5) Uani 1 1 d . . . . .
H19 H 0.741307 0.304400 0.454382 0.025 Uiso 1 1 calc R U . . .
C20 C 0.7247(3) 0.2978(2) 0.34184(17) 0.0229(6) Uani 1 1 d . . . . .
H20 H 0.817738 0.275278 0.333042 0.027 Uiso 1 1 calc R U . . .
C21 C 0.6321(4) 0.3132(2) 0.28273(18) 0.0290(7) Uani 1 1 d . . . . .
H21 H 0.662041 0.299279 0.234389 0.035 Uiso 1 1 calc R U . . .
C22 C 0.4945(4) 0.3494(3) 0.29516(18) 0.0320(7) Uani 1 1 d . . . . .
H22 H 0.433057 0.360376 0.254998 0.038 Uiso 1 1 calc R U . . .
C23 C 0.4477(4) 0.3693(2) 0.36726(17) 0.0257(6) Uani 1 1 d . . . . .
H23 H 0.356181 0.394615 0.375829 0.031 Uiso 1 1 calc R U . . .
C24 C 0.5627(4) 0.6064(2) 0.36207(17) 0.0262(6) Uani 1 1 d . . . . .
C25 C 0.7016(4) 0.5926(2) 0.32058(18) 0.0302(7) Uani 1 1 d . . . . .
H25A H 0.775786 0.631049 0.343162 0.045 Uiso 1 1 calc R U . . .
H25B H 0.688999 0.611823 0.269555 0.045 Uiso 1 1 calc R U . . .
H25C H 0.729025 0.526087 0.322416 0.045 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
Br1 C15 1.906(3) . ?
S1 C2 1.827(3) . ?
S1 C11 1.830(3) . ?
S2 O3 1.427(2) . ?
S2 O4 1.428(2) . ?
S2 N1 1.651(2) . ?
S2 C18 1.764(3) . ?
O1 C24 1.187(4) . ?
O2 C1 1.440(3) . ?
O2 C24 1.360(4) . ?
O5 C4 1.211(4) . ?
N1 C3 1.492(3) . ?
N1 C6 1.420(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.530(4) . ?
C1 C3 1.539(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.552(4) . ?
C3 C11 1.541(4) . ?
C4 C5 1.451(4) . ?
C5 C6 1.385(4) . ?
C5 C10 1.394(4) . ?
C6 C7 1.399(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.388(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9800 . ?
C11 C12 1.514(4) . ?
C12 C13 1.397(4) . ?
C12 C17 1.389(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(5) . ?
C15 C16 1.374(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.391(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(4) . ?
C18 C23 1.389(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.498(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C11 94.75(13) . . ?
O3 S2 O4 119.68(12) . . ?
O3 S2 N1 106.65(11) . . ?
O3 S2 C18 107.89(14) . . ?
O4 S2 N1 106.00(12) . . ?
O4 S2 C18 107.49(12) . . ?
N1 S2 C18 108.77(12) . . ?
C24 O2 C1 115.9(2) . . ?
C3 N1 S2 124.56(17) . . ?
C6 N1 S2 123.43(18) . . ?
C6 N1 C3 110.6(2) . . ?
O2 C1 H1 109.8 . . ?
O2 C1 C2 114.0(2) . . ?
O2 C1 C3 106.8(2) . . ?
C2 C1 H1 109.8 . . ?
C2 C1 C3 106.6(2) . . ?
C3 C1 H1 109.8 . . ?
S1 C2 H2A 110.6 . . ?
S1 C2 H2B 110.6 . . ?
C1 C2 S1 105.68(19) . . ?
C1 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
H2A C2 H2B 108.7 . . ?
N1 C3 C1 115.4(2) . . ?
N1 C3 C4 101.9(2) . . ?
N1 C3 C11 111.7(2) . . ?
C1 C3 C4 110.0(2) . . ?
C1 C3 C11 104.6(2) . . ?
C11 C3 C4 113.7(2) . . ?
O5 C4 C3 124.5(2) . . ?
O5 C4 C5 128.0(3) . . ?
C5 C4 C3 107.5(2) . . ?
C6 C5 C4 109.6(2) . . ?
C6 C5 C10 121.7(3) . . ?
C10 C5 C4 128.6(3) . . ?
C5 C6 N1 110.1(2) . . ?
C5 C6 C7 120.3(2) . . ?
C7 C6 N1 129.5(2) . . ?
C6 C7 H7 121.5 . . ?
C8 C7 C6 117.1(3) . . ?
C8 C7 H7 121.5 . . ?
C7 C8 H8 118.7 . . ?
C7 C8 C9 122.7(3) . . ?
C9 C8 H8 118.7 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 120.9 . . ?
C9 C10 C5 118.2(3) . . ?
C9 C10 H10 120.9 . . ?
S1 C11 H11 106.8 . . ?
C3 C11 S1 105.09(18) . . ?
C3 C11 H11 106.8 . . ?
C12 C11 S1 115.13(19) . . ?
C12 C11 C3 115.6(2) . . ?
C12 C11 H11 106.8 . . ?
C13 C12 C11 117.4(2) . . ?
C17 C12 C11 124.1(3) . . ?
C17 C12 C13 118.4(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 120.9 . . ?
C15 C14 C13 118.2(3) . . ?
C15 C14 H14 120.9 . . ?
C14 C15 Br1 118.7(3) . . ?
C16 C15 Br1 119.4(2) . . ?
C16 C15 C14 121.8(3) . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.3(3) . . ?
C17 C16 H16 120.4 . . ?
C12 C17 C16 120.6(3) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 S2 119.3(2) . . ?
C19 C18 C23 121.7(3) . . ?
C23 C18 S2 118.8(2) . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.9(3) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 118.4(3) . . ?
C18 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
O1 C24 O2 122.7(3) . . ?
O1 C24 C25 126.7(3) . . ?
O2 C24 C25 110.6(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C15 C16 C17 178.5(2) . . . . ?
S1 C11 C12 C13 148.6(2) . . . . ?
S1 C11 C12 C17 -31.6(3) . . . . ?
S2 N1 C3 C1 -49.4(3) . . . . ?
S2 N1 C3 C4 -168.44(18) . . . . ?
S2 N1 C3 C11 69.9(3) . . . . ?
S2 N1 C6 C5 165.44(19) . . . . ?
S2 N1 C6 C7 -16.0(4) . . . . ?
S2 C18 C19 C20 173.0(2) . . . . ?
S2 C18 C23 C22 -172.0(2) . . . . ?
O2 C1 C2 S1 -154.65(19) . . . . ?
O2 C1 C3 N1 -63.2(3) . . . . ?
O2 C1 C3 C4 51.3(3) . . . . ?
O2 C1 C3 C11 173.7(2) . . . . ?
O3 S2 N1 C3 -25.2(3) . . . . ?
O3 S2 N1 C6 169.7(2) . . . . ?
O3 S2 C18 C19 -171.2(2) . . . . ?
O3 S2 C18 C23 3.0(2) . . . . ?
O4 S2 N1 C3 -153.8(2) . . . . ?
O4 S2 N1 C6 41.1(2) . . . . ?
O4 S2 C18 C19 -40.8(2) . . . . ?
O4 S2 C18 C23 133.3(2) . . . . ?
O5 C4 C5 C6 173.0(3) . . . . ?
O5 C4 C5 C10 -3.9(5) . . . . ?
N1 S2 C18 C19 73.5(2) . . . . ?
N1 S2 C18 C23 -112.3(2) . . . . ?
N1 C3 C4 O5 -174.3(3) . . . . ?
N1 C3 C4 C5 4.2(3) . . . . ?
N1 C3 C11 S1 -167.01(18) . . . . ?
N1 C3 C11 C12 64.9(3) . . . . ?
N1 C6 C7 C8 -179.9(3) . . . . ?
C1 O2 C24 O1 8.2(4) . . . . ?
C1 O2 C24 C25 -171.3(2) . . . . ?
C1 C3 C4 O5 62.9(4) . . . . ?
C1 C3 C4 C5 -118.7(2) . . . . ?
C1 C3 C11 S1 -41.5(2) . . . . ?
C1 C3 C11 C12 -169.6(2) . . . . ?
C2 S1 C11 C3 18.0(2) . . . . ?
C2 S1 C11 C12 146.3(2) . . . . ?
C2 C1 C3 N1 174.6(2) . . . . ?
C2 C1 C3 C4 -70.9(3) . . . . ?
C2 C1 C3 C11 51.5(3) . . . . ?
C3 N1 C6 C5 -1.4(3) . . . . ?
C3 N1 C6 C7 177.1(3) . . . . ?
C3 C1 C2 S1 -37.0(3) . . . . ?
C3 C4 C5 C6 -5.3(3) . . . . ?
C3 C4 C5 C10 177.7(3) . . . . ?
C3 C11 C12 C13 -88.5(3) . . . . ?
C3 C11 C12 C17 91.3(3) . . . . ?
C4 C3 C11 S1 78.4(2) . . . . ?
C4 C3 C11 C12 -49.6(3) . . . . ?
C4 C5 C6 N1 4.3(3) . . . . ?
C4 C5 C6 C7 -174.4(2) . . . . ?
C4 C5 C10 C9 174.7(3) . . . . ?
C5 C6 C7 C8 -1.5(4) . . . . ?
C6 N1 C3 C1 117.3(2) . . . . ?
C6 N1 C3 C4 -1.7(3) . . . . ?
C6 N1 C3 C11 -123.4(2) . . . . ?
C6 C5 C10 C9 -1.9(4) . . . . ?
C6 C7 C8 C9 -0.6(4) . . . . ?
C7 C8 C9 C10 1.5(5) . . . . ?
C8 C9 C10 C5 -0.2(4) . . . . ?
C10 C5 C6 N1 -178.5(2) . . . . ?
C10 C5 C6 C7 2.8(4) . . . . ?
C11 S1 C2 C1 10.8(2) . . . . ?
C11 C3 C4 O5 -54.0(4) . . . . ?
C11 C3 C4 C5 124.4(2) . . . . ?
C11 C12 C13 C14 178.3(3) . . . . ?
C11 C12 C17 C16 -179.2(3) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C13 C12 C17 C16 0.6(4) . . . . ?
C13 C14 C15 Br1 -179.4(2) . . . . ?
C13 C14 C15 C16 1.3(5) . . . . ?
C14 C15 C16 C17 -2.2(5) . . . . ?
C15 C16 C17 C12 1.2(5) . . . . ?
C17 C12 C13 C14 -1.5(4) . . . . ?
C18 S2 N1 C3 90.9(2) . . . . ?
C18 S2 N1 C6 -74.2(2) . . . . ?
C18 C19 C20 C21 -1.0(4) . . . . ?
C19 C18 C23 C22 2.0(4) . . . . ?
C19 C20 C21 C22 1.9(5) . . . . ?
C20 C21 C22 C23 -0.8(5) . . . . ?
C21 C22 C23 C18 -1.1(5) . . . . ?
C23 C18 C19 C20 -1.0(4) . . . . ?
C24 O2 C1 C2 -77.1(3) . . . . ?
C24 O2 C1 C3 165.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.579
_oxdiff_exptl_absorpt_empirical_full_min 0.642
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_rz_auto
_database_code_depnum_ccdc_archive 'CCDC 2370577'
loop_
_audit_author_name
_audit_author_address
'Yong-Long Zhao'
;Gui Zhou Medical University 
China
;
_audit_update_record             
;
2024-07-14 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2024-06-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H21 N O6 S2'
_chemical_formula_sum            'C25 H21 N O6 S2'
_chemical_formula_weight         495.55
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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                   9.53006(13)
_cell_length_b                   14.5860(2)
_cell_length_c                   16.7204(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2324.24(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7145
_cell_measurement_temperature    150
_cell_measurement_theta_max      67.9430
_cell_measurement_theta_min      2.9860
_shelx_estimated_absorpt_T_max   0.580
_shelx_estimated_absorpt_T_min   0.413
_exptl_absorpt_coefficient_mu    2.444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9405
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.042
_diffrn_reflns_theta_min         4.022
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  41.00   0.50    0.50    --   42.20 -60.00  87.00   62
  2  ω     17.00  53.00   0.50    0.50    --   42.20 -60.00 -99.00   72
  3  ω     45.00  97.00   0.50    0.50    --   42.20  60.00  39.00  104
  4  ω     33.00  59.00   0.50    1.26    --   93.40 -60.00 -99.00   52
  5  ω     40.00 120.00   0.50    1.26    --   93.40 -60.00  87.00  160
  6  ω    108.00 141.00   0.50    1.26    --   93.40  60.00  39.00   66
  7  ω     80.00 120.00   0.50    1.26    --   93.40 -60.00 -99.00   80
  8  ω    125.00 159.00   0.50    1.26    --   93.40  60.00-132.00   68
  9  ω     15.00 128.00   0.50    0.50    --   42.20  43.00-180.00  226
 10  ω     69.00 130.00   0.50    0.50    --   42.20  60.00-132.00  122
 11  ω     20.00  45.00   0.50    0.50    --   42.20  82.00 120.00   50
 12  ω     13.00  38.00   0.50    0.50    --   42.20  43.00 150.00   50
 13  ω     84.00 109.00   0.50    0.50    --   42.20  43.00 150.00   50
 14  ω    100.00 132.00   0.50    0.50    --   42.20  82.00 120.00   64
 15  ω     96.00 122.00   0.50    1.26    --   93.40  82.00 120.00   52
 16  ω     66.00 129.00   0.50    1.26    --   93.40  59.00 -90.00  126
 17  ω     69.00 183.00   0.50    1.26    --   93.40  68.00  90.00  228
 18  ω    131.00 156.00   0.50    1.26    --   93.40  42.00-180.00   50
 19  ω     63.00 108.00   0.50    1.26    --   93.40  42.00-180.00   90
 20  ω    148.00 173.00   0.50    1.26    --   93.40  59.00 -90.00   50
 21  ω     78.00 103.00   0.50    1.26    --   93.40  68.00 -30.00   50
 22  ω     76.00 182.00   0.50    1.26    --   93.40  42.00 -30.00  212
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0717420000
_diffrn_orient_matrix_UB_12      -0.0683879000
_diffrn_orient_matrix_UB_13      -0.0570177000
_diffrn_orient_matrix_UB_21      0.1445807000
_diffrn_orient_matrix_UB_22      0.0286061000
_diffrn_orient_matrix_UB_23      0.0328697000
_diffrn_orient_matrix_UB_31      -0.0101505000
_diffrn_orient_matrix_UB_32      -0.0752402000
_diffrn_orient_matrix_UB_33      0.0644197000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.694
_reflns_Friedel_fraction_full    0.921
_reflns_Friedel_fraction_max     0.914
_reflns_number_gt                3552
_reflns_number_total             4067
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Flack x determined using 1158 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       0.0027(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4067
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0729
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1447P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1972
_refine_ls_wR_factor_ref         0.2051
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C25(H25), C21(H21), C4(H4), C5(H5), C8(H8), C24(H24), C23(H23),
 C3(H3), C9(H9), C1(H1), C10(H10), C22(H22), C2(H2)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.53551(16) 0.37026(9) 0.47351(9) 0.0382(4) Uani 1 1 d . . . . .
S2 S 0.66401(17) 0.69302(10) 0.40215(12) 0.0499(5) Uani 1 1 d . . . . .
O4 O 0.4149(4) 0.5872(3) 0.5695(2) 0.0412(10) Uani 1 1 d . . . . .
O1 O 0.4953(6) 0.2902(3) 0.4299(3) 0.0551(13) Uani 1 1 d . . . . .
O6 O 0.3495(5) 0.6855(3) 0.3969(3) 0.0480(11) Uani 1 1 d . . . . .
O2 O 0.6793(5) 0.4003(3) 0.4722(3) 0.0521(11) Uani 1 1 d . . . . .
O5 O 0.8212(5) 0.6903(4) 0.4068(4) 0.0674(16) Uani 1 1 d . . . . .
O3 O 0.5506(6) 0.6170(5) 0.6745(3) 0.0750(17) Uani 1 1 d . . . . .
N1 N 0.4440(5) 0.4559(3) 0.4358(3) 0.0332(11) Uani 1 1 d . . . . .
C14 C 0.4871(6) 0.5536(4) 0.4368(3) 0.0337(12) Uani 1 1 d . . . . .
C12 C 0.2401(6) 0.5382(4) 0.4119(3) 0.0353(12) Uani 1 1 d . . . . .
C20 C 0.5897(6) 0.5510(4) 0.2924(4) 0.0405(14) Uani 1 1 d . . . . .
C13 C 0.3520(6) 0.6036(4) 0.4126(3) 0.0329(11) Uani 1 1 d . . . . .
C6 C 0.4842(7) 0.3541(4) 0.5740(3) 0.0399(13) Uani 1 1 d . . . . .
C7 C 0.2949(6) 0.4509(4) 0.4214(3) 0.0359(13) Uani 1 1 d . . . . .
C15 C 0.5366(7) 0.5895(4) 0.5189(3) 0.0399(13) Uani 1 1 d . . . . .
H15 H 0.611579 0.548803 0.540996 0.048 Uiso 1 1 calc R U . . .
C11 C 0.0965(7) 0.5506(5) 0.4011(4) 0.0477(16) Uani 1 1 d . . . . .
H11 H 0.058388 0.610434 0.395690 0.057 Uiso 1 1 calc R U . . .
C25 C 0.6322(8) 0.4654(5) 0.2659(4) 0.0523(17) Uani 1 1 d . . . . .
H25 H 0.673404 0.423958 0.302862 0.063 Uiso 1 1 calc R U . . .
C21 C 0.5321(8) 0.6110(5) 0.2376(4) 0.0571(18) Uani 1 1 d . . . . .
H21 H 0.501942 0.670032 0.254390 0.069 Uiso 1 1 calc R U . . .
C4 C 0.3207(9) 0.2940(5) 0.6689(4) 0.0580(18) Uani 1 1 d . . . . .
H4 H 0.232071 0.267321 0.680419 0.070 Uiso 1 1 calc R U . . .
C17 C 0.6109(6) 0.5731(4) 0.3809(4) 0.0368(13) Uani 1 1 d . . . . .
H17 H 0.689889 0.533425 0.399576 0.044 Uiso 1 1 calc R U . . .
C5 C 0.3575(8) 0.3125(5) 0.5906(4) 0.0491(15) Uani 1 1 d . . . . .
H5 H 0.295658 0.296515 0.548259 0.059 Uiso 1 1 calc R U . . .
C16 C 0.5948(7) 0.6854(5) 0.5042(4) 0.0498(16) Uani 1 1 d . . . . .
H16A H 0.670450 0.698667 0.543057 0.060 Uiso 1 1 calc R U . . .
H16B H 0.519526 0.731411 0.511645 0.060 Uiso 1 1 calc R U . . .
C18 C 0.4361(8) 0.5999(5) 0.6488(4) 0.0518(17) Uani 1 1 d . . . . .
C8 C 0.2107(8) 0.3744(5) 0.4146(4) 0.0557(18) Uani 1 1 d . . . . .
H8 H 0.249025 0.314355 0.417417 0.067 Uiso 1 1 calc R U . . .
C24 C 0.6164(9) 0.4391(6) 0.1879(4) 0.062(2) Uani 1 1 d . . . . .
H24 H 0.645613 0.379833 0.171203 0.074 Uiso 1 1 calc R U . . .
C23 C 0.5575(10) 0.4994(6) 0.1335(5) 0.066(2) Uani 1 1 d . . . . .
H23 H 0.544247 0.481506 0.079398 0.079 Uiso 1 1 calc R U . . .
C3 C 0.4108(11) 0.3137(6) 0.7293(5) 0.070(2) Uani 1 1 d . . . . .
H3 H 0.386974 0.298814 0.782948 0.084 Uiso 1 1 calc R U . . .
C9 C 0.0691(8) 0.3882(6) 0.4035(5) 0.070(2) Uani 1 1 d . . . . .
H9 H 0.008937 0.336481 0.399224 0.084 Uiso 1 1 calc R U . . .
C1 C 0.5770(10) 0.3765(6) 0.6343(4) 0.064(2) Uani 1 1 d . . . . .
H1 H 0.664495 0.405011 0.623247 0.077 Uiso 1 1 calc R U . . .
C19 C 0.3073(9) 0.5897(7) 0.6949(4) 0.069(2) Uani 1 1 d . . . . .
H19A H 0.237213 0.633664 0.675519 0.104 Uiso 1 1 calc R U . . .
H19B H 0.326757 0.601518 0.751476 0.104 Uiso 1 1 calc R U . . .
H19C H 0.271155 0.527255 0.688552 0.104 Uiso 1 1 calc R U . . .
C10 C 0.0116(7) 0.4757(6) 0.3983(5) 0.067(2) Uani 1 1 d . . . . .
H10 H -0.087004 0.483142 0.392930 0.080 Uiso 1 1 calc R U . . .
C22 C 0.5183(10) 0.5858(6) 0.1588(5) 0.070(2) Uani 1 1 d . . . . .
H22 H 0.481381 0.628349 0.121232 0.084 Uiso 1 1 calc R U . . .
C2 C 0.5357(11) 0.3551(7) 0.7125(5) 0.079(3) Uani 1 1 d . . . . .
H2 H 0.596905 0.370025 0.755457 0.095 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 O1 1.429(4) . ?
S1 O2 1.439(5) . ?
S1 N1 1.649(5) . ?
S1 C6 1.766(6) . ?
S2 O5 1.500(5) . ?
S2 C17 1.855(6) . ?
S2 C16 1.832(7) . ?
O4 C15 1.436(7) . ?
O4 C18 1.354(7) . ?
O6 C13 1.223(7) . ?
O3 C18 1.200(9) . ?
N1 C14 1.483(7) . ?
N1 C7 1.443(7) . ?
C14 C13 1.534(8) . ?
C14 C15 1.543(8) . ?
C14 C17 1.533(8) . ?
C12 C13 1.430(8) . ?
C12 C7 1.386(9) . ?
C12 C11 1.392(8) . ?
C20 C25 1.385(10) . ?
C20 C21 1.382(9) . ?
C20 C17 1.527(9) . ?
C6 C5 1.380(10) . ?
C6 C1 1.380(10) . ?
C7 C8 1.379(9) . ?
C15 H15 1.0000 . ?
C15 C16 1.524(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.360(11) . ?
C25 H25 0.9500 . ?
C25 C24 1.368(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(10) . ?
C4 C3 1.357(12) . ?
C17 H17 1.0000 . ?
C5 H5 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 C19 1.457(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(11) . ?
C24 H24 0.9500 . ?
C24 C23 1.384(12) . ?
C23 H23 0.9500 . ?
C23 C22 1.381(13) . ?
C3 H3 0.9500 . ?
C3 C2 1.364(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(14) . ?
C1 H1 0.9500 . ?
C1 C2 1.402(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C10 H10 0.9500 . ?
C22 H22 0.9500 . ?
C2 H2 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 119.8(3) . . ?
O1 S1 N1 106.4(3) . . ?
O1 S1 C6 107.6(3) . . ?
O2 S1 N1 105.5(3) . . ?
O2 S1 C6 108.6(3) . . ?
N1 S1 C6 108.6(3) . . ?
O5 S2 C17 104.9(3) . . ?
O5 S2 C16 108.0(4) . . ?
C16 S2 C17 91.3(3) . . ?
C18 O4 C15 116.9(5) . . ?
C14 N1 S1 125.3(4) . . ?
C7 N1 S1 123.1(4) . . ?
C7 N1 C14 108.9(4) . . ?
N1 C14 C13 102.8(4) . . ?
N1 C14 C15 114.9(5) . . ?
N1 C14 C17 112.6(5) . . ?
C13 C14 C15 109.3(5) . . ?
C17 C14 C13 113.4(5) . . ?
C17 C14 C15 104.1(5) . . ?
C7 C12 C13 109.3(5) . . ?
C7 C12 C11 120.3(6) . . ?
C11 C12 C13 130.4(6) . . ?
C25 C20 C17 117.5(6) . . ?
C21 C20 C25 118.3(6) . . ?
C21 C20 C17 124.2(6) . . ?
O6 C13 C14 122.5(5) . . ?
O6 C13 C12 129.4(6) . . ?
C12 C13 C14 108.1(5) . . ?
C5 C6 S1 119.5(5) . . ?
C1 C6 S1 119.0(6) . . ?
C1 C6 C5 121.2(6) . . ?
C12 C7 N1 110.1(5) . . ?
C8 C7 N1 128.9(6) . . ?
C8 C7 C12 121.0(6) . . ?
O4 C15 C14 105.6(4) . . ?
O4 C15 H15 110.2 . . ?
O4 C15 C16 114.2(5) . . ?
C14 C15 H15 110.2 . . ?
C16 C15 C14 106.2(5) . . ?
C16 C15 H15 110.2 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 119.1(7) . . ?
C10 C11 H11 120.5 . . ?
C20 C25 H25 119.1 . . ?
C24 C25 C20 121.8(7) . . ?
C24 C25 H25 119.1 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(7) . . ?
C22 C21 H21 119.8 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(8) . . ?
S2 C17 H17 106.3 . . ?
C14 C17 S2 105.6(4) . . ?
C14 C17 H17 106.3 . . ?
C20 C17 S2 114.9(4) . . ?
C20 C17 C14 116.7(5) . . ?
C20 C17 H17 106.3 . . ?
C6 C5 C4 119.9(7) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
S2 C16 H16A 109.7 . . ?
S2 C16 H16B 109.7 . . ?
C15 C16 S2 109.7(4) . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
O4 C18 C19 112.2(6) . . ?
O3 C18 O4 121.0(7) . . ?
O3 C18 C19 126.7(7) . . ?
C7 C8 H8 121.2 . . ?
C9 C8 C7 117.6(8) . . ?
C9 C8 H8 121.2 . . ?
C25 C24 H24 120.2 . . ?
C25 C24 C23 119.5(8) . . ?
C23 C24 H24 120.2 . . ?
C24 C23 H23 120.4 . . ?
C22 C23 C24 119.3(8) . . ?
C22 C23 H23 120.4 . . ?
C4 C3 H3 120.2 . . ?
C4 C3 C2 119.5(7) . . ?
C2 C3 H3 120.2 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.9(7) . . ?
C10 C9 H9 119.1 . . ?
C6 C1 H1 121.7 . . ?
C6 C1 C2 116.7(8) . . ?
C2 C1 H1 121.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C10 C9 120.0(7) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C21 C22 C23 120.8(8) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C3 C2 C1 122.4(8) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?

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
S1 N1 C14 C13 -167.4(4) . . . . ?
S1 N1 C14 C15 -48.8(7) . . . . ?
S1 N1 C14 C17 70.2(6) . . . . ?
S1 N1 C7 C12 162.9(4) . . . . ?
S1 N1 C7 C8 -19.0(9) . . . . ?
S1 C6 C5 C4 175.7(5) . . . . ?
S1 C6 C1 C2 -174.8(7) . . . . ?
O4 C15 C16 S2 -144.9(4) . . . . ?
O1 S1 N1 C14 -153.7(5) . . . . ?
O1 S1 N1 C7 47.3(5) . . . . ?
O1 S1 C6 C5 -39.4(6) . . . . ?
O1 S1 C6 C1 135.2(6) . . . . ?
O2 S1 N1 C14 -25.5(5) . . . . ?
O2 S1 N1 C7 175.5(5) . . . . ?
O2 S1 C6 C5 -170.4(5) . . . . ?
O2 S1 C6 C1 4.2(7) . . . . ?
O5 S2 C17 C14 135.4(4) . . . . ?
O5 S2 C17 C20 -94.5(5) . . . . ?
O5 S2 C16 C15 -104.7(5) . . . . ?
N1 S1 C6 C5 75.3(5) . . . . ?
N1 S1 C6 C1 -110.0(6) . . . . ?
N1 C14 C13 O6 -170.6(5) . . . . ?
N1 C14 C13 C12 8.9(6) . . . . ?
N1 C14 C15 O4 -66.2(6) . . . . ?
N1 C14 C15 C16 172.2(5) . . . . ?
N1 C14 C17 S2 -171.9(4) . . . . ?
N1 C14 C17 C20 59.1(7) . . . . ?
N1 C7 C8 C9 177.7(6) . . . . ?
C14 N1 C7 C12 0.9(6) . . . . ?
C14 N1 C7 C8 179.0(6) . . . . ?
C14 C15 C16 S2 -28.9(6) . . . . ?
C12 C7 C8 C9 -4.4(10) . . . . ?
C12 C11 C10 C9 -2.3(12) . . . . ?
C20 C25 C24 C23 0.5(13) . . . . ?
C20 C21 C22 C23 2.0(14) . . . . ?
C13 C14 C15 O4 48.7(6) . . . . ?
C13 C14 C15 C16 -73.0(6) . . . . ?
C13 C14 C17 S2 71.9(5) . . . . ?
C13 C14 C17 C20 -57.1(7) . . . . ?
C13 C12 C7 N1 5.0(6) . . . . ?
C13 C12 C7 C8 -173.2(6) . . . . ?
C13 C12 C11 C10 176.2(7) . . . . ?
C6 S1 N1 C14 90.8(5) . . . . ?
C6 S1 N1 C7 -68.2(5) . . . . ?
C6 C1 C2 C3 0.4(14) . . . . ?
C7 N1 C14 C13 -5.9(6) . . . . ?
C7 N1 C14 C15 112.7(5) . . . . ?
C7 N1 C14 C17 -128.3(5) . . . . ?
C7 C12 C13 O6 170.6(6) . . . . ?
C7 C12 C13 C14 -8.8(6) . . . . ?
C7 C12 C11 C10 -1.4(10) . . . . ?
C7 C8 C9 C10 0.7(12) . . . . ?
C15 O4 C18 O3 3.8(10) . . . . ?
C15 O4 C18 C19 -175.9(6) . . . . ?
C15 C14 C13 O6 66.9(7) . . . . ?
C15 C14 C13 C12 -113.6(5) . . . . ?
C15 C14 C17 S2 -46.8(5) . . . . ?
C15 C14 C17 C20 -175.8(5) . . . . ?
C11 C12 C13 O6 -7.2(11) . . . . ?
C11 C12 C13 C14 173.4(6) . . . . ?
C11 C12 C7 N1 -176.9(5) . . . . ?
C11 C12 C7 C8 4.8(9) . . . . ?
C25 C20 C21 C22 -0.2(12) . . . . ?
C25 C20 C17 S2 142.3(5) . . . . ?
C25 C20 C17 C14 -93.3(7) . . . . ?
C25 C24 C23 C22 1.3(14) . . . . ?
C21 C20 C25 C24 -1.1(11) . . . . ?
C21 C20 C17 S2 -37.1(8) . . . . ?
C21 C20 C17 C14 87.3(8) . . . . ?
C4 C3 C2 C1 -1.5(14) . . . . ?
C17 S2 C16 C15 1.5(5) . . . . ?
C17 C14 C13 O6 -48.7(8) . . . . ?
C17 C14 C13 C12 130.7(5) . . . . ?
C17 C14 C15 O4 170.1(4) . . . . ?
C17 C14 C15 C16 48.5(6) . . . . ?
C17 C20 C25 C24 179.4(7) . . . . ?
C17 C20 C21 C22 179.2(7) . . . . ?
C5 C6 C1 C2 -0.2(12) . . . . ?
C5 C4 C3 C2 2.5(13) . . . . ?
C16 S2 C17 C14 26.3(4) . . . . ?
C16 S2 C17 C20 156.4(5) . . . . ?
C18 O4 C15 C14 168.4(5) . . . . ?
C18 O4 C15 C16 -75.3(7) . . . . ?
C8 C9 C10 C11 2.6(13) . . . . ?
C24 C23 C22 C21 -2.5(15) . . . . ?
C3 C4 C5 C6 -2.3(11) . . . . ?
C1 C6 C5 C4 1.1(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.041
_oxdiff_exptl_absorpt_empirical_full_min 0.318
####################################################################### 
# 
# 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_ov_rz4_auto
_database_code_depnum_ccdc_archive 'CCDC 2376029'
loop_
_audit_author_name
_audit_author_address
'Yong-Long Zhao'
;Gui Zhou Medical University 
China
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2024-08-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'1(C40 H30 Br N O3 S2), 0.238[CH2Cl2], 0.835[CH4O]'
_chemical_formula_sum            'C40 H30 Br N O3 S2'
_chemical_formula_weight         716.68
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Br Br -0.6763 1.2805 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.0638(3)
_cell_length_b                   10.0887(3)
_cell_length_c                   21.2206(10)
_cell_angle_alpha                77.031(3)
_cell_angle_beta                 86.622(3)
_cell_angle_gamma                66.577(3)
_cell_volume                     1925.46(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32679
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.0710
_cell_measurement_theta_min      2.6540
_shelx_estimated_absorpt_T_max   0.464
_shelx_estimated_absorpt_T_min   0.299
_exptl_absorpt_coefficient_mu    2.746
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18043
_diffrn_reflns_point_group_measured_fraction_full 0.648
_diffrn_reflns_point_group_measured_fraction_max 0.648
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         2.138
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.339
_reflns_Friedel_fraction_full    0.328
_reflns_Friedel_fraction_max     0.328
_reflns_number_gt                7408
_reflns_number_total             8785
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.301
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.13(5)
_refine_ls_extinction_coef       0.0054(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.487
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         8785
_refine_ls_number_restraints     662
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.1140
_refine_ls_restrained_S_all      1.448
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3387
_refine_ls_wR_factor_ref         0.3527
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.87077
 0.12923
2. Restrained distances
 S2-N1 \\sim S0-N1
 with sigma of 0.02
 C37-C38 \\sim C14A-C89
 with sigma of 0.02
 C38-C39 \\sim C89-C88
 with sigma of 0.02
 C39-C40 \\sim C88-C87
 with sigma of 0.02
 C40-C35 \\sim C87-C81
 with sigma of 0.02
 C35-C36 \\sim C81-C90
 with sigma of 0.02
 S2-C40 \\sim S0-C87
 with sigma of 0.04
 S2-C36 \\sim S0-C90
 with sigma of 0.04
 N1-O3 \\sim N1-O00H
 with sigma of 0.04
 N1-O2 \\sim N1-O0
 with sigma of 0.04
 N1-C35 \\sim N1-C81
 with sigma of 0.04
 O3-O2 \\sim O00H-O0
 with sigma of 0.04
 O3-C35 \\sim O00H-C81
 with sigma of 0.04
 O2-C35 \\sim O0-C81
 with sigma of 0.04
 C37-C39 \\sim C14A-C88
 with sigma of 0.04
 C37-C35 \\sim C14A-C81
 with sigma of 0.04
 C38-C40 \\sim C89-C87
 with sigma of 0.04
 C38-C36 \\sim C89-C90
 with sigma of 0.04
 C39-C35 \\sim C88-C81
 with sigma of 0.04
 C40-C36 \\sim C87-C90
 with sigma of 0.04
 S0-N1 \\sim S2-N1
 with sigma of 0.02
 S2-O3 \\sim S0-O00H
 with sigma of 0.02
 S2-O2 \\sim S0-O0
 with sigma of 0.02
 S2-C35 \\sim S0-C81
 with sigma of 0.02
 C81-C90 \\sim C36-C35
 with sigma of 0.02
 C37-C36 \\sim C14A-C90
 with sigma of 0.02
 C14A-C89 \\sim C37-C38
 with sigma of 0.02
 C88-C89 \\sim C38-C39
 with sigma of 0.02
 C87-C88 \\sim C40-C39
 with sigma of 0.02
 C81-C87 \\sim C40-C35
 with sigma of 0.02
 C29-C34 \\sim C29-C91
 with sigma of 0.02
 C34-C33 \\sim C91-C92
 with sigma of 0.02
 C33-C32 \\sim C92-C02P
 with sigma of 0.02
 C32-C31 \\sim C02P-C93
 with sigma of 0.02
 C31-C30 \\sim C93-C30
 with sigma of 0.02
 C29-C33 \\sim C29-C92
 with sigma of 0.04
 C34-C32 \\sim C91-C02P
 with sigma of 0.04
 C33-C31 \\sim C92-C93
 with sigma of 0.04
 C32-C30 \\sim C02P-C30
 with sigma of 0.04
 C025-C01Y \\sim C72-C71
 with sigma of 0.02
 C025-C02S \\sim C72-C73
 with sigma of 0.02
 C01Y-C70 \\sim C71-C70
 with sigma of 0.02
 C69-C026 \\sim C69-C74
 with sigma of 0.02
 C026-C02S \\sim C74-C73
 with sigma of 0.02
 C025-C70 \\sim C72-C70
 with sigma of 0.04
 C025-C026 \\sim C72-C74
 with sigma of 0.04
 C01Y-C02S \\sim C71-C73
 with sigma of 0.04
 C69-C02S \\sim C69-C73
 with sigma of 0.04
 C026-C69 \\sim C69-C74
 with sigma of 0.02
 C73-C74 \\sim C02S-C026
 with sigma of 0.02
 C02S-C025 \\sim C73-C72
 with sigma of 0.02
 C025-C01Y \\sim C71-C72
 with sigma of 0.02
 C71-C70 \\sim C01Y-C70
 with sigma of 0.02
 C54-C59 \\sim C54-C86
 with sigma of 0.02
 C54-C55 \\sim C54-C82
 with sigma of 0.02
 C56-C55 \\sim C84-C82
 with sigma of 0.02
 C56-C57 \\sim C84-C83
 with sigma of 0.02
 C59-C58 \\sim C86-C85
 with sigma of 0.02
 C58-C57 \\sim C85-C83
 with sigma of 0.02
 C54-C56 \\sim C54-C84
 with sigma of 0.04
 C54-C58 \\sim C54-C85
 with sigma of 0.04
 C56-C58 \\sim C84-C85
 with sigma of 0.04
 C59-C57 \\sim C86-C83
 with sigma of 0.04
 C55-C57 \\sim C82-C83
 with sigma of 0.04
 C82-C54 \\sim C55-C54
 with sigma of 0.02
 C82-C84 \\sim C55-C56
 with sigma of 0.02
 C84-C83 \\sim C57-C56
 with sigma of 0.02
 C85-C83 \\sim C57-C58
 with sigma of 0.02
 C86-C85 \\sim C58-C59
 with sigma of 0.02
 C86-C54 \\sim C59-C54
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S2 \\sim O3 \\sim O2 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C35 \\sim
C36: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S0 \\sim O0 \\sim O00H \\sim C81 \\sim C87 \\sim C88 \\sim C89 \\sim C14A \\sim
C90: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C34 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C91 \\sim C92 \\sim C02P \\sim C93 \\sim C30 \\sim C29: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C70 \\sim C69 \\sim C74 \\sim C73 \\sim C72 \\sim C71: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C025 \\sim C01Y \\sim C70 \\sim C69 \\sim C026 \\sim C02S: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C54 \\sim C56 \\sim C59 \\sim C55 \\sim C58 \\sim C57: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C54 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(S2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C37) \\sim
Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq,
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(S0) \\sim Ueq, Uanis(O0) \\sim Ueq, Uanis(O00H) \\sim Ueq, Uanis(C81)
\\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C89) \\sim Ueq,
Uanis(C14A) \\sim Ueq, Uanis(C90) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C92)
\\sim Ueq, Uanis(C02P) \\sim Ueq, Uanis(C93) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C70) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C73)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C71) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C025) \\sim Ueq, Uanis(C01Y) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C026) \\sim Ueq, Uanis(C02S) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C54) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C54) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(S0)=Sof(O0)=Sof(O00H)=Sof(C14A)=Sof(H14A)=Sof(C89)=Sof(H5)=Sof(C88)=
 Sof(H4)=Sof(C87)=Sof(H2)=Sof(C81)=Sof(C90)=Sof(H6)=1-FVAR(1)
 Sof(S2)=Sof(O3)=Sof(O2)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=
 Sof(C40)=Sof(H40)=Sof(C35)=Sof(C36)=Sof(H36)=FVAR(1)
 Sof(C91)=Sof(H7)=Sof(C92)=Sof(H8)=Sof(C02P)=Sof(H02P)=Sof(C93)=Sof(H9)=1-
 FVAR(2)
 Sof(C34)=Sof(H34)=Sof(C33)=Sof(H33)=Sof(C32)=Sof(H32)=Sof(C31)=Sof(H31)=FVAR(2)
 Sof(C74)=Sof(H74)=Sof(C73)=Sof(H73)=Sof(C72)=Sof(H72)=Sof(C71)=Sof(H71)=1-
 FVAR(3)
 Sof(C025)=Sof(H025)=Sof(C01Y)=Sof(H01Y)=Sof(C026)=Sof(H026)=Sof(C02S)=
 Sof(H02S)=FVAR(3)
 Sof(C82)=Sof(H12)=Sof(C83)=Sof(H13)=Sof(C84)=Sof(H15)=Sof(C85)=Sof(H16)=
 Sof(C86)=Sof(H17)=1-FVAR(4)
 Sof(C56)=Sof(H56)=Sof(C59)=Sof(H59)=Sof(C55)=Sof(H55)=Sof(C58)=Sof(H58)=
 Sof(C57)=Sof(H57)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C60(H60), C20(H20), C27(H27), C67(H67)
5.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C49(H49), C50(H50),
 C51(H51), C52(H52), C53(H53), C26(H26), C22(H22), C23(H23), C25(H25), C66(H66),
  C62(H62), C63(H63), C65(H65), C56(H56), C19(H19), C18(H18), C17(H17A),
 C16(H16A), C15(H15A), C59(H59), C55(H55), C5(H5A), C4(H4A), C3(H3), C2(H2A),
 C1(H1), C78(H78), C77(H77), C76(H76), C80(H80), C79(H79), C58(H58), C9(H9A),
 C10(H10), C11(H11), C12(H12A), C13(H13A), C57(H57), C025(H025), C01Y(H01Y),
 C026(H026), C02S(H02S), C34(H34), C33(H33), C32(H32), C31(H31), C91(H7),
 C92(H8), C02P(H02P), C93(H9), C37(H37), C38(H38), C39(H39), C40(H40), C36(H36),
  C14A(H14A), C89(H5), C88(H4), C87(H2), C90(H6), C74(H74), C73(H73), C72(H72),
 C71(H71), C82(H12), C83(H13), C84(H15), C85(H16), C86(H17)
5.c Fitted hexagon refined as free rotating group:
 C46(C41,C42,C43,C44,C45), C48(C49,C50,C51,C52,C53), C26(C21,C22,C23,C24,C25),
 C66(C61,C62,C63,C64,C65), C14(C19,C18,C17,C16,C15), C6(C5,C4,C3,C2,C1),
 C78(C77,C76,C75,C80,C79), C9(C10,C11,C12,C13,C8), C025(C01Y,C70,C69,C026,C02S),
  C30(C29,C91,C92,C02P,C93), C37(C38,C39,C40,C35,C36), C14A(C89,C88,C87,C81,C90)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.2651(3) 0.6193(2) 0.30621(14) 0.1155(10) Uani 1 1 d . . . . .
Br2 Br 0.1573(3) -0.0159(5) 0.6492(2) 0.1467(13) Uani 1 1 d . . . . .
S1 S 0.1803(4) 1.3758(3) 0.22083(15) 0.0564(7) Uani 1 1 d . . . . .
S4 S 0.8726(3) -0.1205(3) 0.73593(15) 0.0536(7) Uani 1 1 d . . . . .
S3 S 0.6106(6) 0.4279(4) 0.6989(2) 0.0861(13) Uani 1 1 d . . . . .
S2 S 0.7168(18) 1.131(2) 0.2465(8) 0.095(5) Uani 0.54(5) 1 d D U P A 1
C60 C 0.7116(14) 0.0492(14) 0.7203(7) 0.054(3) Uani 1 1 d . . . . .
H60 H 0.692500 0.089004 0.760518 0.064 Uiso 1 1 calc R U . . .
O4 O 0.8603(12) 0.0046(12) 0.5898(5) 0.074(3) Uani 1 1 d . . . . .
C54 C 0.7250(17) -0.1757(16) 0.8429(6) 0.062(3) Uani 1 1 d D U . . .
O1 O 0.2750(13) 1.2903(12) 0.3659(5) 0.074(3) Uani 1 1 d . . . . .
N1 N 0.5854(14) 1.0870(14) 0.2914(6) 0.071(3) Uani 1 1 d D . . . .
N2 N 0.6199(16) 0.3110(12) 0.6538(6) 0.070(3) Uani 1 1 d . . . . .
C20 C 0.3496(14) 1.2083(13) 0.2311(5) 0.049(2) Uani 1 1 d . . . . .
H20 H 0.400987 1.210046 0.189345 0.058 Uiso 1 1 calc R U . . .
O5 O 0.622(2) 0.3494(14) 0.7635(6) 0.106(5) Uani 1 1 d . . . . .
O3 O 0.847(3) 0.990(4) 0.2499(17) 0.104(11) Uani 0.54(5) 1 d D U P A 1
C46 C 0.9269(12) -0.0901(10) 0.8605(4) 0.061(3) Uani 1 1 d G . . . .
C41 C 0.9338(13) -0.1306(11) 0.9277(4) 0.071(4) Uani 1 1 d G . . . .
H41 H 0.899961 -0.203989 0.949188 0.085 Uiso 1 1 calc R U . . .
C42 C 0.9902(16) -0.0639(13) 0.9633(3) 0.098(6) Uani 1 1 d G . . . .
H42 H 0.994949 -0.091652 1.009242 0.117 Uiso 1 1 calc R U . . .
C43 C 1.0397(16) 0.0434(13) 0.9318(5) 0.086(5) Uani 1 1 d G . . . .
H43 H 1.078279 0.089013 0.956197 0.104 Uiso 1 1 calc R U . . .
C44 C 1.0328(14) 0.0840(12) 0.8646(5) 0.083(5) Uani 1 1 d G . . . .
H44 H 1.066619 0.157342 0.843096 0.099 Uiso 1 1 calc R U . . .
C45 C 0.9764(13) 0.0173(11) 0.8290(3) 0.074(4) Uani 1 1 d G . . . .
H45 H 0.971631 0.045006 0.783040 0.088 Uiso 1 1 calc R U . . .
C48 C 0.9987(9) -0.3405(7) 0.8396(5) 0.061(3) Uani 1 1 d G . . . .
C49 C 0.9816(12) -0.4558(11) 0.8844(5) 0.075(4) Uani 1 1 d G . . . .
H49 H 0.890917 -0.441261 0.903948 0.090 Uiso 1 1 calc R U . . .
C50 C 1.0972(15) -0.5925(9) 0.9007(6) 0.100(7) Uani 1 1 d G . . . .
H50 H 1.085555 -0.671300 0.931370 0.120 Uiso 1 1 calc R U . . .
C51 C 1.2300(13) -0.6138(9) 0.8722(7) 0.112(9) Uani 1 1 d G . . . .
H51 H 1.308983 -0.707160 0.883309 0.135 Uiso 1 1 calc R U . . .
C52 C 1.2471(9) -0.4984(13) 0.8273(7) 0.106(7) Uani 1 1 d G . . . .
H52 H 1.337772 -0.512982 0.807825 0.127 Uiso 1 1 calc R U . . .
C53 C 1.1314(10) -0.3618(10) 0.8110(5) 0.071(4) Uani 1 1 d G . . . .
H53 H 1.143135 -0.282942 0.780401 0.085 Uiso 1 1 calc R U . . .
C47 C 0.8743(13) -0.1814(12) 0.8250(6) 0.049(2) Uani 1 1 d . . . . .
C26 C 0.4186(10) 0.9430(10) 0.2252(5) 0.070(4) Uani 1 1 d G . . . .
H26 H 0.492324 0.951633 0.196586 0.084 Uiso 1 1 calc R U . . .
C21 C 0.3283(11) 1.0636(8) 0.2500(5) 0.065(3) Uani 1 1 d G . . . .
C22 C 0.2204(11) 1.0510(9) 0.2919(5) 0.067(3) Uani 1 1 d G . . . .
H22 H 0.158768 1.133362 0.308818 0.080 Uiso 1 1 calc R U . . .
C23 C 0.2027(12) 0.9178(11) 0.3091(6) 0.090(6) Uani 1 1 d G . . . .
H23 H 0.128950 0.909206 0.337702 0.109 Uiso 1 1 calc R U . . .
C24 C 0.2929(13) 0.7973(8) 0.2843(6) 0.079(5) Uani 1 1 d G . . . .
C25 C 0.4008(12) 0.8099(8) 0.2424(5) 0.086(5) Uani 1 1 d G . . . .
H25 H 0.462505 0.727473 0.225470 0.103 Uiso 1 1 calc R U . . .
C7 C 0.1490(19) 1.4209(17) 0.1309(7) 0.069(4) Uani 1 1 d . . . . .
O6 O 0.485(2) 0.5569(15) 0.6783(10) 0.131(6) Uani 1 1 d . . . . .
C66 C 0.5822(8) -0.0699(10) 0.6666(5) 0.062(3) Uani 1 1 d G . . . .
H66 H 0.673590 -0.132069 0.653801 0.075 Uiso 1 1 calc R U . . .
C61 C 0.5739(9) 0.0329(10) 0.7023(5) 0.054(3) Uani 1 1 d G . . . .
C62 C 0.4401(11) 0.1239(11) 0.7210(6) 0.080(4) Uani 1 1 d G . . . .
H62 H 0.434510 0.194186 0.745411 0.097 Uiso 1 1 calc R U . . .
C63 C 0.3146(8) 0.1121(13) 0.7041(7) 0.116(8) Uani 1 1 d G . . . .
H63 H 0.223136 0.174302 0.716938 0.139 Uiso 1 1 calc R U . . .
C64 C 0.3228(9) 0.0093(14) 0.6685(7) 0.090(5) Uani 1 1 d G . . . .
C65 C 0.4566(11) -0.0817(12) 0.6497(5) 0.088(5) Uani 1 1 d G . . . .
H65 H 0.462212 -0.151954 0.625328 0.106 Uiso 1 1 calc R U . . .
C56 C 0.538(3) -0.267(4) 0.8260(17) 0.062(5) Uani 0.58(7) 1 d D U P B 1
H56 H 0.509558 -0.325552 0.804869 0.074 Uiso 0.58(7) 1 calc R U P B 1
C14 C -0.0016(9) 1.5462(9) 0.1177(5) 0.065(3) Uani 1 1 d G . . . .
C19 C -0.0346(12) 1.6637(11) 0.1479(6) 0.085(5) Uani 1 1 d G . . . .
H19 H 0.033791 1.662382 0.177313 0.101 Uiso 1 1 calc R U . . .
C18 C -0.1676(14) 1.7832(10) 0.1352(7) 0.101(6) Uani 1 1 d G . . . .
H18 H -0.190162 1.863545 0.155836 0.122 Uiso 1 1 calc R U . . .
C17 C -0.2677(10) 1.7852(11) 0.0921(7) 0.101(7) Uani 1 1 d G . . . .
H17A H -0.358631 1.866848 0.083430 0.122 Uiso 1 1 calc R U . . .
C16 C -0.2348(10) 1.6676(13) 0.0619(6) 0.090(5) Uani 1 1 d G . . . .
H16A H -0.303148 1.668986 0.032501 0.108 Uiso 1 1 calc R U . . .
C15 C -0.1017(11) 1.5481(10) 0.0747(5) 0.078(4) Uani 1 1 d G . . . .
H15A H -0.079196 1.467821 0.053976 0.093 Uiso 1 1 calc R U . . .
C59 C 0.619(3) -0.075(4) 0.875(2) 0.066(5) Uani 0.58(7) 1 d D U P B 1
H59 H 0.642589 -0.006926 0.891646 0.079 Uiso 0.58(7) 1 calc R U P B 1
C55 C 0.682(3) -0.281(3) 0.8231(15) 0.063(5) Uani 0.58(7) 1 d D U P B 1
H55 H 0.753033 -0.361254 0.807705 0.075 Uiso 0.58(7) 1 calc R U P B 1
C6 C 0.2526(10) 1.4922(11) 0.0944(4) 0.055(3) Uani 1 1 d G . . . .
C5 C 0.3527(11) 1.5225(12) 0.1247(3) 0.071(4) Uani 1 1 d G . . . .
H5A H 0.364958 1.495426 0.170502 0.085 Uiso 1 1 calc R U . . .
C4 C 0.4350(11) 1.5925(13) 0.0880(4) 0.078(4) Uani 1 1 d G . . . .
H4A H 0.503448 1.613185 0.108700 0.094 Uiso 1 1 calc R U . . .
C3 C 0.4171(11) 1.6321(12) 0.0210(4) 0.068(3) Uani 1 1 d G . . . .
H3 H 0.473349 1.679940 -0.004108 0.082 Uiso 1 1 calc R U . . .
C2 C 0.3170(12) 1.6018(14) -0.0093(3) 0.091(5) Uani 1 1 d G . . . .
H2A H 0.304757 1.628937 -0.055116 0.109 Uiso 1 1 calc R U . . .
C1 C 0.2347(11) 1.5319(13) 0.0274(4) 0.071(4) Uani 1 1 d G . . . .
H1 H 0.166265 1.511178 0.006684 0.086 Uiso 1 1 calc R U . . .
C27 C 0.4444(16) 1.2165(13) 0.2827(6) 0.056(3) Uani 1 1 d . . . . .
H27 H 0.460611 1.310383 0.269956 0.067 Uiso 1 1 calc R U . . .
C68 C 0.7684(18) 0.1240(19) 0.5989(6) 0.067(4) Uani 1 1 d . . . . .
C67 C 0.7453(14) 0.1621(13) 0.6667(5) 0.052(3) Uani 1 1 d . . . . .
H67 H 0.832995 0.173458 0.680275 0.062 Uiso 1 1 calc R U . . .
C78 C 1.0060(16) 0.533(2) 0.6643(10) 0.136(11) Uani 1 1 d G . . . .
H78 H 1.089277 0.556228 0.657540 0.163 Uiso 1 1 calc R U . . .
C77 C 0.902(2) 0.581(2) 0.6147(7) 0.140(11) Uani 1 1 d G . . . .
H77 H 0.914627 0.637058 0.574003 0.169 Uiso 1 1 calc R U . . .
C76 C 0.7804(17) 0.5476(17) 0.6246(5) 0.104(7) Uani 1 1 d G . . . .
H76 H 0.709482 0.580395 0.590645 0.125 Uiso 1 1 calc R U . . .
C75 C 0.7623(14) 0.4659(13) 0.6841(6) 0.089(5) Uani 1 1 d G . . . .
C80 C 0.8660(19) 0.4179(14) 0.7337(5) 0.100(7) Uani 1 1 d G . . . .
H80 H 0.853633 0.362072 0.774361 0.120 Uiso 1 1 calc R U . . .
C79 C 0.9879(17) 0.4515(19) 0.7238(8) 0.123(8) Uani 1 1 d G . . . .
H79 H 1.058779 0.418733 0.757721 0.148 Uiso 1 1 calc R U . . .
C58 C 0.476(3) -0.073(4) 0.8818(17) 0.066(6) Uani 0.58(7) 1 d D U P B 1
H58 H 0.406549 -0.002520 0.902836 0.079 Uiso 0.58(7) 1 calc R U P B 1
C9 C 0.0627(10) 1.2175(11) 0.1367(5) 0.076(4) Uani 1 1 d G . . . .
H9A H -0.014249 1.267904 0.161783 0.091 Uiso 1 1 calc R U . . .
C10 C 0.0760(13) 1.0830(12) 0.1246(6) 0.079(4) Uani 1 1 d G . . . .
H10 H 0.008082 1.041474 0.141510 0.095 Uiso 1 1 calc R U . . .
C11 C 0.1886(14) 1.0093(9) 0.0878(6) 0.086(5) Uani 1 1 d G . . . .
H11 H 0.197626 0.917400 0.079607 0.103 Uiso 1 1 calc R U . . .
C12 C 0.2879(12) 1.0701(11) 0.0631(5) 0.098(7) Uani 1 1 d G . . . .
H12A H 0.364839 1.019758 0.037976 0.117 Uiso 1 1 calc R U . . .
C13 C 0.2746(11) 1.2046(11) 0.0751(5) 0.085(5) Uani 1 1 d G . . . .
H13A H 0.342511 1.246188 0.058248 0.102 Uiso 1 1 calc R U . . .
C8 C 0.1620(11) 1.2783(9) 0.1119(5) 0.059(3) Uani 1 1 d G . . . .
O2 O 0.653(4) 1.208(5) 0.1825(12) 0.104(9) Uani 0.54(5) 1 d D U P A 1
C28 C 0.3938(17) 1.1981(16) 0.3506(6) 0.062(3) Uani 1 1 d . . . . .
C57 C 0.437(3) -0.171(5) 0.8588(15) 0.066(6) Uani 0.58(7) 1 d D U P B 1
H57 H 0.343234 -0.171361 0.865494 0.079 Uiso 0.58(7) 1 calc R U P B 1
C025 C 0.410(4) 0.466(4) 0.4977(16) 0.085(8) Uani 0.28(4) 1 d DG U P C 2
H025 H 0.321846 0.542178 0.478260 0.102 Uiso 0.28(4) 1 calc R U P C 2
C01Y C 0.454(2) 0.463(3) 0.5592(12) 0.083(7) Uani 0.28(4) 1 d DG U P C 2
H01Y H 0.395535 0.536308 0.581756 0.099 Uiso 0.28(4) 1 calc R U P C 2
C70 C 0.5824(16) 0.3519(15) 0.5876(6) 0.079(3) Uani 1 1 d DG U . . .
C69 C 0.6674(15) 0.2445(14) 0.5545(6) 0.073(3) Uani 1 1 d DG U . . .
C026 C 0.624(3) 0.248(3) 0.4931(9) 0.080(7) Uani 0.28(4) 1 d DG U P C 2
H026 H 0.681770 0.174558 0.470474 0.096 Uiso 0.28(4) 1 calc R U P C 2
C02S C 0.495(4) 0.359(5) 0.4646(14) 0.083(8) Uani 0.28(4) 1 d DG U P C 2
H02S H 0.464966 0.361301 0.422619 0.099 Uiso 0.28(4) 1 calc R U P C 2
C34 C 0.499(4) 1.013(4) 0.4581(11) 0.094(6) Uani 0.57(4) 1 d D U P D 1
H34 H 0.437885 1.066227 0.487482 0.112 Uiso 0.57(4) 1 calc R U P D 1
C33 C 0.611(4) 0.871(4) 0.4790(14) 0.098(7) Uani 0.57(4) 1 d D U P D 1
H33 H 0.598165 0.807165 0.517058 0.118 Uiso 0.57(4) 1 calc R U P D 1
C32 C 0.736(4) 0.822(4) 0.4471(13) 0.101(7) Uani 0.57(4) 1 d D U P D 1
H32 H 0.824152 0.749522 0.468350 0.121 Uiso 0.57(4) 1 calc R U P D 1
C31 C 0.728(3) 0.884(4) 0.3813(13) 0.092(6) Uani 0.57(4) 1 d D U P D 1
H31 H 0.807173 0.846037 0.354883 0.111 Uiso 0.57(4) 1 calc R U P D 1
C30 C 0.6037(16) 1.0011(15) 0.3548(6) 0.083(3) Uani 1 1 d DG U . . .
C29 C 0.4850(16) 1.0692(15) 0.3900(6) 0.085(4) Uani 1 1 d DG U . D .
C91 C 0.459(3) 0.991(2) 0.4488(9) 0.092(7) Uani 0.43(4) 1 d DG U P D 2
H7 H 0.377862 1.037318 0.472884 0.111 Uiso 0.43(4) 1 calc R U P D 2
C92 C 0.552(4) 0.844(2) 0.4723(11) 0.095(7) Uani 0.43(4) 1 d DG U P D 2
H8 H 0.533942 0.790619 0.512417 0.114 Uiso 0.43(4) 1 calc R U P D 2
C02P C 0.670(4) 0.7761(19) 0.4370(13) 0.096(7) Uani 0.43(4) 1 d DG U P D 2
H02P H 0.733779 0.675964 0.453054 0.116 Uiso 0.43(4) 1 calc R U P D 2
C93 C 0.696(2) 0.8546(19) 0.3783(10) 0.088(7) Uani 0.43(4) 1 d DG U P D 2
H9 H 0.777538 0.808007 0.354156 0.106 Uiso 0.43(4) 1 calc R U P D 2
C37 C 0.754(4) 1.488(2) 0.278(2) 0.111(8) Uani 0.54(5) 1 d DG U P A 1
H37 H 0.721393 1.589943 0.257897 0.134 Uiso 0.54(5) 1 calc R U P A 1
C38 C 0.844(4) 1.430(3) 0.3328(18) 0.112(8) Uani 0.54(5) 1 d DG U P A 1
H38 H 0.873061 1.492893 0.350806 0.134 Uiso 0.54(5) 1 calc R U P A 1
C39 C 0.892(4) 1.280(3) 0.3616(15) 0.106(8) Uani 0.54(5) 1 d DG U P A 1
H39 H 0.953934 1.240624 0.399321 0.127 Uiso 0.54(5) 1 calc R U P A 1
C40 C 0.850(4) 1.188(2) 0.3352(14) 0.106(8) Uani 0.54(5) 1 d DG U P A 1
H40 H 0.883141 1.085403 0.354928 0.128 Uiso 0.54(5) 1 calc R U P A 1
C35 C 0.760(3) 1.245(3) 0.2800(14) 0.107(7) Uani 0.54(5) 1 d DG U P A 1
C36 C 0.712(3) 1.395(3) 0.2512(16) 0.111(8) Uani 0.54(5) 1 d DG U P A 1
H36 H 0.650598 1.434720 0.213503 0.133 Uiso 0.54(5) 1 calc R U P A 1
S0 S 0.7261(14) 1.0976(19) 0.2449(8) 0.073(5) Uani 0.46(5) 1 d D U P A 2
O0 O 0.671(3) 1.147(4) 0.1791(10) 0.074(8) Uani 0.46(5) 1 d D U P A 2
O00H O 0.846(3) 0.952(3) 0.2682(19) 0.076(8) Uani 0.46(5) 1 d D U P A 2
C14A C 0.756(3) 1.480(2) 0.2404(16) 0.086(8) Uani 0.46(5) 1 d DG U P A 2
H14A H 0.729541 1.574751 0.211968 0.103 Uiso 0.46(5) 1 calc R U P A 2
C89 C 0.823(4) 1.453(3) 0.3002(16) 0.084(8) Uani 0.46(5) 1 d DG U P A 2
H5 H 0.842074 1.528832 0.312536 0.101 Uiso 0.46(5) 1 calc R U P A 2
C88 C 0.862(4) 1.315(3) 0.3418(12) 0.087(8) Uani 0.46(5) 1 d DG U P A 2
H4 H 0.907972 1.296117 0.382636 0.104 Uiso 0.46(5) 1 calc R U P A 2
C87 C 0.835(4) 1.204(2) 0.3237(12) 0.085(8) Uani 0.46(5) 1 d DG U P A 2
H2 H 0.861338 1.109320 0.352169 0.102 Uiso 0.46(5) 1 calc R U P A 2
C81 C 0.768(3) 1.231(2) 0.2640(12) 0.081(7) Uani 0.46(5) 1 d DG U P A 2
C90 C 0.729(3) 1.369(3) 0.2223(13) 0.082(8) Uani 0.46(5) 1 d DG U P A 2
H6 H 0.682906 1.387950 0.181500 0.099 Uiso 0.46(5) 1 calc R U P A 2
C74 C 0.659(3) 0.255(3) 0.4861(9) 0.088(5) Uani 0.72(4) 1 d D U P C 1
H74 H 0.718109 0.178468 0.465185 0.106 Uiso 0.72(4) 1 calc R U P C 1
C73 C 0.555(4) 0.389(3) 0.4538(12) 0.104(6) Uani 0.72(4) 1 d D U P C 1
H73 H 0.545052 0.404062 0.408149 0.125 Uiso 0.72(4) 1 calc R U P C 1
C72 C 0.464(3) 0.502(3) 0.4829(11) 0.096(6) Uani 0.72(4) 1 d D U P C 1
H72 H 0.387090 0.586625 0.459723 0.115 Uiso 0.72(4) 1 calc R U P C 1
C71 C 0.494(3) 0.483(2) 0.5466(10) 0.085(5) Uani 0.72(4) 1 d D U P C 1
H71 H 0.449668 0.566801 0.565132 0.102 Uiso 0.72(4) 1 calc R U P C 1
C82 C 0.650(5) -0.249(5) 0.8183(19) 0.065(6) Uani 0.42(7) 1 d D U P B 2
H12 H 0.692520 -0.305384 0.786585 0.078 Uiso 0.42(7) 1 calc R U P B 2
C83 C 0.430(3) -0.122(6) 0.871(2) 0.064(7) Uani 0.42(7) 1 d D U P B 2
H13 H 0.328820 -0.095800 0.875011 0.077 Uiso 0.42(7) 1 calc R U P B 2
C84 C 0.513(4) -0.237(5) 0.841(2) 0.064(7) Uani 0.42(7) 1 d D U P B 2
H15 H 0.476630 -0.308208 0.836584 0.076 Uiso 0.42(7) 1 calc R U P B 2
C85 C 0.499(4) -0.047(5) 0.893(2) 0.066(7) Uani 0.42(7) 1 d D U P B 2
H16 H 0.447903 0.020452 0.919847 0.079 Uiso 0.42(7) 1 calc R U P B 2
C86 C 0.645(4) -0.068(5) 0.878(3) 0.065(6) Uani 0.42(7) 1 d D U P B 2
H17 H 0.688340 -0.010093 0.892137 0.078 Uiso 0.42(7) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C24 1.878(6) . ?
Br2 C64 1.863(7) . ?
S1 C20 1.842(13) . ?
S1 C7 1.875(14) . ?
S4 C60 1.808(13) . ?
S4 C47 1.850(12) . ?
S3 N2 1.651(13) . ?
S3 O5 1.407(13) . ?
S3 O6 1.409(16) . ?
S3 C75 1.712(13) . ?
S2 N1 1.725(19) . ?
S2 O3 1.49(2) . ?
S2 O2 1.45(2) . ?
S2 C35 1.69(2) . ?
C60 H60 1.0000 . ?
C60 C61 1.538(14) . ?
C60 C67 1.544(17) . ?
O4 C68 1.24(2) . ?
C54 C47 1.51(2) . ?
C54 C59 1.41(2) . ?
C54 C55 1.44(2) . ?
C54 C82 1.43(3) . ?
C54 C86 1.41(3) . ?
O1 C28 1.267(19) . ?
N1 C27 1.484(18) . ?
N1 C30 1.405(17) . ?
N1 S0 1.702(18) . ?
N2 C67 1.508(18) . ?
N2 C70 1.403(17) . ?
C20 H20 1.0000 . ?
C20 C21 1.521(13) . ?
C20 C27 1.530(16) . ?
C46 C41 1.3900 . ?
C46 C45 1.3900 . ?
C46 C47 1.563(14) . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C48 C49 1.3900 . ?
C48 C53 1.3900 . ?
C48 C47 1.570(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.3900 . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 H53 0.9500 . ?
C26 H26 0.9500 . ?
C26 C21 1.3900 . ?
C26 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C7 C14 1.530(19) . ?
C7 C6 1.567(15) . ?
C7 C8 1.534(17) . ?
C66 H66 0.9500 . ?
C66 C61 1.3900 . ?
C66 C65 1.3900 . ?
C61 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.40(3) . ?
C56 C57 1.38(3) . ?
C14 C19 1.3900 . ?
C14 C15 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17A 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16A 0.9500 . ?
C16 C15 1.3900 . ?
C15 H15A 0.9500 . ?
C59 H59 0.9500 . ?
C59 C58 1.43(3) . ?
C55 H55 0.9500 . ?
C6 C5 1.3900 . ?
C6 C1 1.3900 . ?
C5 H5A 0.9500 . ?
C5 C4 1.3900 . ?
C4 H4A 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C2 H2A 0.9500 . ?
C2 C1 1.3900 . ?
C1 H1 0.9500 . ?
C27 H27 1.0000 . ?
C27 C28 1.496(18) . ?
C68 C67 1.551(18) . ?
C68 C69 1.42(2) . ?
C67 H67 1.0000 . ?
C78 H78 0.9500 . ?
C78 C77 1.3900 . ?
C78 C79 1.3900 . ?
C77 H77 0.9500 . ?
C77 C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 C75 1.3900 . ?
C75 C80 1.3900 . ?
C80 H80 0.9500 . ?
C80 C79 1.3900 . ?
C79 H79 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.39(4) . ?
C9 H9A 0.9500 . ?
C9 C10 1.3900 . ?
C9 C8 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12A 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13A 0.9500 . ?
C13 C8 1.3900 . ?
C28 C29 1.374(19) . ?
C57 H57 0.9500 . ?
C025 H025 0.9500 . ?
C025 C01Y 1.3900 . ?
C025 C02S 1.3900 . ?
C01Y H01Y 0.9500 . ?
C01Y C70 1.3900 . ?
C70 C69 1.3900 . ?
C70 C71 1.389(19) . ?
C69 C026 1.3900 . ?
C69 C74 1.44(2) . ?
C026 H026 0.9500 . ?
C026 C02S 1.3900 . ?
C02S H02S 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.42(2) . ?
C34 C29 1.42(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.36(2) . ?
C32 H32 0.9500 . ?
C32 C31 1.39(2) . ?
C31 H31 0.9500 . ?
C31 C30 1.37(2) . ?
C30 C29 1.3900 . ?
C30 C93 1.3900 . ?
C29 C91 1.3900 . ?
C91 H7 0.9500 . ?
C91 C92 1.3900 . ?
C92 H8 0.9500 . ?
C92 C02P 1.3900 . ?
C02P H02P 0.9500 . ?
C02P C93 1.3900 . ?
C93 H9 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C37 C36 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
S0 O0 1.44(2) . ?
S0 O00H 1.48(2) . ?
S0 C81 1.692(19) . ?
C14A H14A 0.9500 . ?
C14A C89 1.3900 . ?
C14A C90 1.3900 . ?
C89 H5 0.9500 . ?
C89 C88 1.3900 . ?
C88 H4 0.9500 . ?
C88 C87 1.3900 . ?
C87 H2 0.9500 . ?
C87 C81 1.3900 . ?
C81 C90 1.3900 . ?
C90 H6 0.9500 . ?
C74 H74 0.9500 . ?
C74 C73 1.39(2) . ?
C73 H73 0.9500 . ?
C73 C72 1.39(2) . ?
C72 H72 0.9500 . ?
C72 C71 1.36(2) . ?
C71 H71 0.9500 . ?
C82 H12 0.9500 . ?
C82 C84 1.40(3) . ?
C83 H13 0.9500 . ?
C83 C84 1.39(4) . ?
C83 C85 1.38(4) . ?
C84 H15 0.9500 . ?
C85 H16 0.9500 . ?
C85 C86 1.43(4) . ?
C86 H17 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
C20 S1 C7 100.9(7) . . ?
C60 S4 C47 102.2(6) . . ?
N2 S3 C75 106.3(7) . . ?
O5 S3 N2 106.0(7) . . ?
O5 S3 O6 118.5(11) . . ?
O5 S3 C75 107.7(10) . . ?
O6 S3 N2 107.2(11) . . ?
O6 S3 C75 110.5(9) . . ?
O3 S2 N1 107.3(17) . . ?
O3 S2 C35 108.9(18) . . ?
O2 S2 N1 106.5(16) . . ?
O2 S2 O3 115.8(19) . . ?
O2 S2 C35 109.2(18) . . ?
C35 S2 N1 109.1(14) . . ?
S4 C60 H60 107.6 . . ?
C61 C60 S4 115.1(8) . . ?
C61 C60 H60 107.6 . . ?
C61 C60 C67 110.8(10) . . ?
C67 C60 S4 107.8(9) . . ?
C67 C60 H60 107.6 . . ?
C59 C54 C47 127.5(18) . . ?
C59 C54 C55 115.5(19) . . ?
C55 C54 C47 116.9(15) . . ?
C82 C54 C47 126(2) . . ?
C86 C54 C47 115(2) . . ?
C86 C54 C82 118(2) . . ?
C27 N1 S2 111.0(11) . . ?
C27 N1 S0 119.4(11) . . ?
C30 N1 S2 126.2(12) . . ?
C30 N1 C27 110.8(11) . . ?
C30 N1 S0 123.3(11) . . ?
C67 N2 S3 117.8(10) . . ?
C70 N2 S3 124.5(9) . . ?
C70 N2 C67 108.2(10) . . ?
S1 C20 H20 108.3 . . ?
C21 C20 S1 114.4(8) . . ?
C21 C20 H20 108.3 . . ?
C21 C20 C27 109.8(9) . . ?
C27 C20 S1 107.6(8) . . ?
C27 C20 H20 108.3 . . ?
C41 C46 C45 120.0 . . ?
C41 C46 C47 115.8(7) . . ?
C45 C46 C47 124.0(7) . . ?
C46 C41 H41 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C49 C48 C53 120.0 . . ?
C49 C48 C47 120.9(7) . . ?
C53 C48 C47 118.9(7) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C48 C53 H53 120.0 . . ?
C52 C53 C48 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C47 S4 107.3(9) . . ?
C54 C47 C46 114.0(10) . . ?
C54 C47 C48 115.0(10) . . ?
C46 C47 S4 112.2(7) . . ?
C46 C47 C48 104.2(9) . . ?
C48 C47 S4 103.8(7) . . ?
C21 C26 H26 120.0 . . ?
C21 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C21 C20 119.4(7) . . ?
C22 C21 C20 120.6(7) . . ?
C22 C21 C26 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 Br1 119.6(6) . . ?
C25 C24 Br1 120.3(6) . . ?
C25 C24 C23 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C14 C7 S1 105.4(11) . . ?
C14 C7 C6 103.9(10) . . ?
C14 C7 C8 114.2(11) . . ?
C6 C7 S1 111.7(9) . . ?
C8 C7 S1 107.1(8) . . ?
C8 C7 C6 114.3(12) . . ?
C61 C66 H66 120.0 . . ?
C61 C66 C65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C61 C60 120.6(8) . . ?
C66 C61 C62 120.0 . . ?
C62 C61 C60 119.4(8) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 Br2 120.8(7) . . ?
C65 C64 Br2 119.1(7) . . ?
C65 C64 C63 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C55 C56 H56 119.2 . . ?
C57 C56 H56 119.2 . . ?
C57 C56 C55 122(2) . . ?
C19 C14 C7 117.9(8) . . ?
C19 C14 C15 120.0 . . ?
C15 C14 C7 122.0(8) . . ?
C14 C19 H19 120.0 . . ?
C14 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C17 C16 C15 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C54 C59 H59 119.5 . . ?
C54 C59 C58 121(2) . . ?
C58 C59 H59 119.5 . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121(2) . . ?
C56 C55 H55 119.4 . . ?
C5 C6 C7 124.4(7) . . ?
C5 C6 C1 120.0 . . ?
C1 C6 C7 115.5(7) . . ?
C6 C5 H5A 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C6 C1 H1 120.0 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C27 C20 110.2(10) . . ?
N1 C27 H27 110.1 . . ?
N1 C27 C28 99.6(11) . . ?
C20 C27 H27 110.1 . . ?
C28 C27 C20 116.4(12) . . ?
C28 C27 H27 110.1 . . ?
O4 C68 C67 122.2(13) . . ?
O4 C68 C69 129.7(12) . . ?
C69 C68 C67 108.0(13) . . ?
C60 C67 C68 115.1(10) . . ?
C60 C67 H67 109.2 . . ?
N2 C67 C60 111.4(10) . . ?
N2 C67 C68 102.4(10) . . ?
N2 C67 H67 109.2 . . ?
C68 C67 H67 109.2 . . ?
C77 C78 H78 120.0 . . ?
C77 C78 C79 120.0 . . ?
C79 C78 H78 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C76 H76 120.0 . . ?
C75 C76 C77 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C75 S3 121.3(8) . . ?
C76 C75 C80 120.0 . . ?
C80 C75 S3 118.7(8) . . ?
C75 C80 H80 120.0 . . ?
C79 C80 C75 120.0 . . ?
C79 C80 H80 120.0 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C59 C58 H58 119.2 . . ?
C57 C58 C59 122(2) . . ?
C57 C58 H58 119.2 . . ?
C10 C9 H9A 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C12 C13 C8 120.0 . . ?
C8 C13 H13A 120.0 . . ?
C9 C8 C7 117.8(9) . . ?
C13 C8 C7 122.1(9) . . ?
C13 C8 C9 120.0 . . ?
O1 C28 C27 121.1(12) . . ?
O1 C28 C29 126.7(11) . . ?
C29 C28 C27 112.1(12) . . ?
C56 C57 C58 118(2) . . ?
C56 C57 H57 120.9 . . ?
C58 C57 H57 120.9 . . ?
C01Y C025 H025 120.0 . . ?
C01Y C025 C02S 120.0 . . ?
C02S C025 H025 120.0 . . ?
C025 C01Y H01Y 120.0 . . ?
C025 C01Y C70 120.0 . . ?
C70 C01Y H01Y 120.0 . . ?
C01Y C70 N2 125.4(12) . . ?
C69 C70 N2 112.3(11) . . ?
C69 C70 C01Y 120.0 . . ?
C71 C70 N2 134.1(15) . . ?
C71 C70 C69 112.9(14) . . ?
C68 C69 C74 125.1(14) . . ?
C70 C69 C68 109.0(11) . . ?
C70 C69 C026 120.0 . . ?
C70 C69 C74 125.9(14) . . ?
C026 C69 C68 128.6(12) . . ?
C69 C026 H026 120.0 . . ?
C02S C026 C69 120.0 . . ?
C02S C026 H026 120.0 . . ?
C025 C02S H02S 120.0 . . ?
C026 C02S C025 120.0 . . ?
C026 C02S H02S 120.0 . . ?
C33 C34 H34 122.3 . . ?
C33 C34 C29 115(2) . . ?
C29 C34 H34 122.3 . . ?
C34 C33 H33 118.6 . . ?
C32 C33 C34 123(3) . . ?
C32 C33 H33 118.6 . . ?
C33 C32 H32 122.2 . . ?
C33 C32 C31 116(2) . . ?
C31 C32 H32 122.2 . . ?
C32 C31 H31 120.2 . . ?
C30 C31 C32 120(2) . . ?
C30 C31 H31 120.2 . . ?
C31 C30 N1 126.0(16) . . ?
C31 C30 C29 124.3(16) . . ?
C29 C30 N1 108.8(10) . . ?
C29 C30 C93 120.0 . . ?
C93 C30 N1 129.0(10) . . ?
C28 C29 C34 134.0(16) . . ?
C28 C29 C30 108.4(11) . . ?
C28 C29 C91 129.8(12) . . ?
C30 C29 C34 115.8(15) . . ?
C91 C29 C30 120.0 . . ?
C29 C91 H7 120.0 . . ?
C29 C91 C92 120.0 . . ?
C92 C91 H7 120.0 . . ?
C91 C92 H8 120.0 . . ?
C02P C92 C91 120.0 . . ?
C02P C92 H8 120.0 . . ?
C92 C02P H02P 120.0 . . ?
C92 C02P C93 120.0 . . ?
C93 C02P H02P 120.0 . . ?
C30 C93 H9 120.0 . . ?
C02P C93 C30 120.0 . . ?
C02P C93 H9 120.0 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C35 120.0 . . ?
C35 C40 H40 120.0 . . ?
C40 C35 S2 119.4(15) . . ?
C36 C35 S2 120.5(15) . . ?
C36 C35 C40 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
O0 S0 N1 105.8(13) . . ?
O0 S0 O00H 121.8(18) . . ?
O0 S0 C81 108.6(17) . . ?
O00H S0 N1 103.6(17) . . ?
O00H S0 C81 109.2(14) . . ?
C81 S0 N1 106.9(13) . . ?
C89 C14A H14A 120.0 . . ?
C89 C14A C90 120.0 . . ?
C90 C14A H14A 120.0 . . ?
C14A C89 H5 120.0 . . ?
C88 C89 C14A 120.0 . . ?
C88 C89 H5 120.0 . . ?
C89 C88 H4 120.0 . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H4 120.0 . . ?
C88 C87 H2 120.0 . . ?
C88 C87 C81 120.0 . . ?
C81 C87 H2 120.0 . . ?
C87 C81 S0 119.1(13) . . ?
C90 C81 S0 120.8(13) . . ?
C90 C81 C87 120.0 . . ?
C14A C90 H6 120.0 . . ?
C81 C90 C14A 120.0 . . ?
C81 C90 H6 120.0 . . ?
C69 C74 H74 123.6 . . ?
C73 C74 C69 112.8(19) . . ?
C73 C74 H74 123.6 . . ?
C74 C73 H73 117.4 . . ?
C74 C73 C72 125(2) . . ?
C72 C73 H73 117.4 . . ?
C73 C72 H72 122.4 . . ?
C71 C72 C73 115(2) . . ?
C71 C72 H72 122.4 . . ?
C70 C71 H71 116.7 . . ?
C72 C71 C70 127(2) . . ?
C72 C71 H71 116.7 . . ?
C54 C82 H12 120.2 . . ?
C84 C82 C54 120(3) . . ?
C84 C82 H12 120.2 . . ?
C84 C83 H13 121.0 . . ?
C85 C83 H13 121.0 . . ?
C85 C83 C84 118(3) . . ?
C82 C84 H15 119.7 . . ?
C83 C84 C82 121(3) . . ?
C83 C84 H15 119.7 . . ?
C83 C85 H16 119.0 . . ?
C83 C85 C86 122(3) . . ?
C86 C85 H16 119.0 . . ?
C54 C86 C85 119(3) . . ?
C54 C86 H17 120.5 . . ?
C85 C86 H17 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C24 C25 C26 178.5(8) . . . . ?
Br2 C64 C65 C66 -176.6(9) . . . . ?
S1 C20 C21 C26 143.5(7) . . . . ?
S1 C20 C21 C22 -36.9(11) . . . . ?
S1 C20 C27 N1 -177.8(8) . . . . ?
S1 C20 C27 C28 69.8(12) . . . . ?
S1 C7 C14 C19 46.4(10) . . . . ?
S1 C7 C14 C15 -136.5(8) . . . . ?
S1 C7 C6 C5 -1.7(15) . . . . ?
S1 C7 C6 C1 -178.8(7) . . . . ?
S1 C7 C8 C9 62.8(11) . . . . ?
S1 C7 C8 C13 -112.6(9) . . . . ?
S4 C60 C61 C66 -34.1(12) . . . . ?
S4 C60 C61 C62 147.0(7) . . . . ?
S4 C60 C67 N2 -176.0(8) . . . . ?
S4 C60 C67 C68 68.0(13) . . . . ?
S3 N2 C67 C60 86.6(13) . . . . ?
S3 N2 C67 C68 -149.8(10) . . . . ?
S3 N2 C70 C01Y -51(2) . . . . ?
S3 N2 C70 C69 146.7(13) . . . . ?
S3 N2 C70 C71 -23(3) . . . . ?
S3 C75 C80 C79 -177.7(10) . . . . ?
S2 N1 C27 C20 96.5(13) . . . . ?
S2 N1 C27 C28 -140.7(12) . . . . ?
S2 N1 C30 C31 -33(3) . . . . ?
S2 N1 C30 C29 136.5(15) . . . . ?
S2 C35 C36 C37 -177(2) . . . . ?
C60 S4 C47 C54 49.6(9) . . . . ?
C60 S4 C47 C46 -76.4(9) . . . . ?
C60 S4 C47 C48 171.7(7) . . . . ?
C60 C61 C62 C63 178.9(10) . . . . ?
O4 C68 C67 C60 -55.9(18) . . . . ?
O4 C68 C67 N2 -177.0(13) . . . . ?
O4 C68 C69 C70 177.5(15) . . . . ?
O4 C68 C69 C026 15(3) . . . . ?
O4 C68 C69 C74 -5(3) . . . . ?
C54 C59 C58 C57 1(5) . . . . ?
C54 C82 C84 C83 20(6) . . . . ?
O1 C28 C29 C34 -16(4) . . . . ?
O1 C28 C29 C30 -179.5(14) . . . . ?
O1 C28 C29 C91 16(3) . . . . ?
N1 S2 C35 C40 77.6(19) . . . . ?
N1 S2 C35 C36 -105.4(19) . . . . ?
N1 C27 C28 O1 178.2(13) . . . . ?
N1 C27 C28 C29 -5.6(16) . . . . ?
N1 C30 C29 C28 -1.3(19) . . . . ?
N1 C30 C29 C34 -168(2) . . . . ?
N1 C30 C29 C91 164.7(17) . . . . ?
N1 C30 C93 C02P -161(2) . . . . ?
N1 S0 C81 C87 71.5(17) . . . . ?
N1 S0 C81 C90 -104.9(18) . . . . ?
N2 S3 C75 C76 69.0(10) . . . . ?
N2 S3 C75 C80 -113.3(9) . . . . ?
N2 C70 C69 C68 -0.2(18) . . . . ?
N2 C70 C69 C026 164(2) . . . . ?
N2 C70 C69 C74 -178(2) . . . . ?
N2 C70 C71 C72 -177(2) . . . . ?
C20 S1 C7 C14 172.0(8) . . . . ?
C20 S1 C7 C6 -75.8(11) . . . . ?
C20 S1 C7 C8 50.0(11) . . . . ?
C20 C21 C22 C23 -179.6(10) . . . . ?
C20 C27 C28 O1 -63.4(17) . . . . ?
C20 C27 C28 C29 112.7(15) . . . . ?
O5 S3 N2 C67 -52.0(14) . . . . ?
O5 S3 N2 C70 165.7(15) . . . . ?
O5 S3 C75 C76 -177.7(9) . . . . ?
O5 S3 C75 C80 0.0(11) . . . . ?
O3 S2 N1 C27 -171.4(17) . . . . ?
O3 S2 N1 C30 50(2) . . . . ?
O3 S2 C35 C40 -39(2) . . . . ?
O3 S2 C35 C36 138(2) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C41 C46 C45 C44 0.0 . . . . ?
C41 C46 C47 S4 -178.9(6) . . . . ?
C41 C46 C47 C54 58.9(12) . . . . ?
C41 C46 C47 C48 -67.2(10) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C45 C46 C41 C42 0.0 . . . . ?
C45 C46 C47 S4 -4.3(12) . . . . ?
C45 C46 C47 C54 -126.4(10) . . . . ?
C45 C46 C47 C48 107.4(9) . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C48 C53 C52 0.0 . . . . ?
C49 C48 C47 S4 -137.7(7) . . . . ?
C49 C48 C47 C54 -20.9(13) . . . . ?
C49 C48 C47 C46 104.7(9) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C48 0.0 . . . . ?
C53 C48 C49 C50 0.0 . . . . ?
C53 C48 C47 S4 47.6(10) . . . . ?
C53 C48 C47 C54 164.5(9) . . . . ?
C53 C48 C47 C46 -69.9(10) . . . . ?
C47 S4 C60 C61 -95.1(10) . . . . ?
C47 S4 C60 C67 140.7(8) . . . . ?
C47 C54 C59 C58 173(2) . . . . ?
C47 C54 C55 C56 -168(3) . . . . ?
C47 C54 C82 C84 178(3) . . . . ?
C47 C54 C86 C85 175(4) . . . . ?
C47 C46 C41 C42 174.9(10) . . . . ?
C47 C46 C45 C44 -174.4(11) . . . . ?
C47 C48 C49 C50 -174.6(10) . . . . ?
C47 C48 C53 C52 174.7(9) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C21 C20 C27 N1 57.1(13) . . . . ?
C21 C20 C27 C28 -55.3(14) . . . . ?
C21 C26 C25 C24 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 Br1 -178.5(8) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C25 C26 C21 C20 179.6(10) . . . . ?
C25 C26 C21 C22 0.0 . . . . ?
C7 S1 C20 C21 -97.0(9) . . . . ?
C7 S1 C20 C27 140.7(8) . . . . ?
C7 C14 C19 C18 177.1(10) . . . . ?
C7 C14 C15 C16 -177.0(11) . . . . ?
C7 C6 C5 C4 -177.0(12) . . . . ?
C7 C6 C1 C2 177.2(11) . . . . ?
O6 S3 N2 C67 -179.5(12) . . . . ?
O6 S3 N2 C70 38.2(17) . . . . ?
O6 S3 C75 C76 -47.0(13) . . . . ?
O6 S3 C75 C80 130.7(12) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C61 C60 C67 N2 57.2(13) . . . . ?
C61 C60 C67 C68 -58.9(14) . . . . ?
C61 C66 C65 C64 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 Br2 176.6(9) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C65 C66 C61 C60 -178.9(10) . . . . ?
C65 C66 C61 C62 0.0 . . . . ?
C14 C7 C6 C5 111.4(10) . . . . ?
C14 C7 C6 C1 -65.7(12) . . . . ?
C14 C7 C8 C9 -53.4(12) . . . . ?
C14 C7 C8 C13 131.1(10) . . . . ?
C14 C19 C18 C17 0.0 . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C59 C54 C47 S4 -109(3) . . . . ?
C59 C54 C47 C46 16(3) . . . . ?
C59 C54 C47 C48 136(3) . . . . ?
C59 C54 C55 C56 10(4) . . . . ?
C59 C58 C57 C56 -3(5) . . . . ?
C55 C54 C47 S4 68(2) . . . . ?
C55 C54 C47 C46 -167.2(18) . . . . ?
C55 C54 C47 C48 -47(2) . . . . ?
C55 C54 C59 C58 -4(5) . . . . ?
C55 C56 C57 C58 8(5) . . . . ?
C6 C7 C14 C19 -71.1(11) . . . . ?
C6 C7 C14 C15 105.9(10) . . . . ?
C6 C7 C8 C9 -172.9(8) . . . . ?
C6 C7 C8 C13 11.7(14) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C3 C2 C1 C6 0.0 . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C27 N1 C30 C31 -172(3) . . . . ?
C27 N1 C30 C29 -2.4(17) . . . . ?
C27 N1 C30 C93 160.4(16) . . . . ?
C27 N1 S0 O0 -52(2) . . . . ?
C27 N1 S0 O00H 178.9(15) . . . . ?
C27 N1 S0 C81 63.6(15) . . . . ?
C27 C20 C21 C26 -95.4(11) . . . . ?
C27 C20 C21 C22 84.2(11) . . . . ?
C27 C28 C29 C34 168(3) . . . . ?
C27 C28 C29 C30 4.6(19) . . . . ?
C27 C28 C29 C91 -159.6(15) . . . . ?
C68 C69 C026 C02S 161(2) . . . . ?
C68 C69 C74 C73 -177(2) . . . . ?
C67 C60 C61 C66 88.5(11) . . . . ?
C67 C60 C61 C62 -90.3(11) . . . . ?
C67 N2 C70 C01Y 164.2(18) . . . . ?
C67 N2 C70 C69 1.4(17) . . . . ?
C67 N2 C70 C71 -168(2) . . . . ?
C67 C68 C69 C70 -1.1(16) . . . . ?
C67 C68 C69 C026 -163.3(19) . . . . ?
C67 C68 C69 C74 177(2) . . . . ?
C78 C77 C76 C75 0.0 . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C77 C76 C75 S3 177.7(10) . . . . ?
C77 C76 C75 C80 0.0 . . . . ?
C76 C75 C80 C79 0.0 . . . . ?
C75 S3 N2 C67 62.4(11) . . . . ?
C75 S3 N2 C70 -79.9(15) . . . . ?
C75 C80 C79 C78 0.0 . . . . ?
C79 C78 C77 C76 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C9 C8 C7 -175.5(10) . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C12 C13 C8 C7 175.3(10) . . . . ?
C12 C13 C8 C9 0.0 . . . . ?
C8 C7 C14 C19 163.7(9) . . . . ?
C8 C7 C14 C15 -19.3(14) . . . . ?
C8 C7 C6 C5 -123.5(10) . . . . ?
C8 C7 C6 C1 59.4(13) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
O2 S2 N1 C27 -47(2) . . . . ?
O2 S2 N1 C30 174(2) . . . . ?
O2 S2 C35 C40 -166(2) . . . . ?
O2 S2 C35 C36 11(3) . . . . ?
C28 C29 C91 C92 163(2) . . . . ?
C57 C56 C55 C54 -12(5) . . . . ?
C025 C01Y C70 N2 -162(2) . . . . ?
C025 C01Y C70 C69 0.0 . . . . ?
C01Y C025 C02S C026 0.0 . . . . ?
C01Y C70 C69 C68 -164(2) . . . . ?
C01Y C70 C69 C026 0.0 . . . . ?
C70 N2 C67 C60 -125.5(12) . . . . ?
C70 N2 C67 C68 -1.9(14) . . . . ?
C70 C69 C026 C02S 0.0 . . . . ?
C70 C69 C74 C73 1(4) . . . . ?
C69 C68 C67 C60 122.9(13) . . . . ?
C69 C68 C67 N2 1.8(14) . . . . ?
C69 C70 C71 C72 14(4) . . . . ?
C69 C026 C02S C025 0.0 . . . . ?
C69 C74 C73 C72 -1(5) . . . . ?
C02S C025 C01Y C70 0.0 . . . . ?
C34 C33 C32 C31 -26(6) . . . . ?
C33 C34 C29 C28 -180(3) . . . . ?
C33 C34 C29 C30 -17(4) . . . . ?
C33 C32 C31 C30 8(6) . . . . ?
C32 C31 C30 N1 171(3) . . . . ?
C32 C31 C30 C29 3(5) . . . . ?
C31 C30 C29 C28 168(3) . . . . ?
C31 C30 C29 C34 2(3) . . . . ?
C30 N1 C27 C20 -118.2(13) . . . . ?
C30 N1 C27 C28 4.7(15) . . . . ?
C30 N1 S0 O0 159.0(19) . . . . ?
C30 N1 S0 O00H 30(2) . . . . ?
C30 N1 S0 C81 -85.4(17) . . . . ?
C30 C29 C91 C92 0.0 . . . . ?
C29 C34 C33 C32 31(6) . . . . ?
C29 C30 C93 C02P 0.0 . . . . ?
C29 C91 C92 C02P 0.0 . . . . ?
C91 C92 C02P C93 0.0 . . . . ?
C92 C02P C93 C30 0.0 . . . . ?
C93 C30 C29 C28 -166.0(18) . . . . ?
C93 C30 C29 C91 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C39 C40 C35 S2 177(2) . . . . ?
C39 C40 C35 C36 0.0 . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C35 S2 N1 C27 70.9(15) . . . . ?
C35 S2 N1 C30 -68(2) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
S0 N1 C27 C20 89.2(14) . . . . ?
S0 N1 C27 C28 -147.9(12) . . . . ?
S0 N1 C30 C29 148.9(14) . . . . ?
S0 N1 C30 C93 -48(2) . . . . ?
S0 C81 C90 C14A 176(2) . . . . ?
O0 S0 C81 C87 -174.8(17) . . . . ?
O0 S0 C81 C90 9(2) . . . . ?
O00H S0 C81 C87 -40(2) . . . . ?
O00H S0 C81 C90 144(2) . . . . ?
C14A C89 C88 C87 0.0 . . . . ?
C89 C14A C90 C81 0.0 . . . . ?
C89 C88 C87 C81 0.0 . . . . ?
C88 C87 C81 S0 -176(2) . . . . ?
C88 C87 C81 C90 0.0 . . . . ?
C87 C81 C90 C14A 0.0 . . . . ?
C90 C14A C89 C88 0.0 . . . . ?
C74 C73 C72 C71 8(5) . . . . ?
C73 C72 C71 C70 -14(5) . . . . ?
C71 C70 C69 C68 171.7(19) . . . . ?
C71 C70 C69 C74 -6(3) . . . . ?
C82 C54 C47 S4 55(3) . . . . ?
C82 C54 C47 C46 -180(3) . . . . ?
C82 C54 C47 C48 -59(3) . . . . ?
C82 C54 C86 C85 6(6) . . . . ?
C83 C85 C86 C54 -4(7) . . . . ?
C84 C83 C85 C86 10(6) . . . . ?
C85 C83 C84 C82 -18(6) . . . . ?
C86 C54 C47 S4 -113(3) . . . . ?
C86 C54 C47 C46 12(3) . . . . ?
C86 C54 C47 C48 132(3) . . . . ?
C86 C54 C82 C84 -14(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 50 electrons were 
found in a volume of 375Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.238[CH2Cl2], 0.835[CH4O] per formula unit 
which account for 50 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.080 -0.757 0.488 235.8 20.5 '0.476 DCM'
2 -0.325 0.283 -0.027 138.8 29.7 '1.67 MeOH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.87077
2 0.12923

# start Validation Reply Form
_vrf_PLAT341_ov_rz4_auto         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01744 Ang.  
RESPONSE: The crystal quality obtained after multiple cultivation is poor,
 and the quality of the collected data is not very high, which leads to a low
 accuracy of C-C bonds.
;
_vrf_PLAT915_ov_rz4_auto         
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         33 %     
RESPONSE: There are issues with the setting of data collection strategies
 during data collection.
;
