# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

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

data_13
_database_code_depnum_ccdc_archive 'CCDC 2092578'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;Tianjin university of technology
China
;
_audit_update_record             
;
2021-06-27 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_audit_creation_date             2019-06-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H29 Cl N2 O5 S2'
_chemical_formula_sum            'C36 H29 Cl N2 O5 S2'
_chemical_formula_weight         669.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4201(12)
_cell_length_b                   11.3961(14)
_cell_length_c                   33.642(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.484(10)
_cell_angle_gamma                90
_cell_volume                     3213.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3351
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.4180
_cell_measurement_theta_min      2.7330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_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  0.1894
_diffrn_reflns_av_unetI/netI     0.2852
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            10958
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.176
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 -40.00   1.00   70.00    --   30.00  54.00 -60.00   32
  2  ω      1.00  27.00   1.00   70.00    --   30.00  54.00 -60.00   26
  3  ω    -57.00 118.00   1.00   70.00    --   30.00  54.00  60.00  175
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0316327000
_diffrn_orient_matrix_UB_12      -0.0277700000
_diffrn_orient_matrix_UB_13      -0.0164230000
_diffrn_orient_matrix_UB_21      0.0141175000
_diffrn_orient_matrix_UB_22      0.0557300000
_diffrn_orient_matrix_UB_23      -0.0082976000
_diffrn_orient_matrix_UB_31      0.0772342000
_diffrn_orient_matrix_UB_32      0.0010062000
_diffrn_orient_matrix_UB_33      0.0104577000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1840
_reflns_number_total             5579
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2175
_refine_ls_R_factor_gt           0.0829
_refine_ls_restrained_S_all      0.800
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1726
_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:
 C00C(H00C), C00H(H00H)
2.b Secondary CH2 refined with riding coordinates:
 C00Z(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010), C012(H012), C013(H013),
 C014(H014), C015(H015), C017(H017), C019(H019)
2.d Idealised Me refined as rotating group:
 C016(H01A,H01B,H01C), C018(H01D,H01E,H01F), C01A(H01G,H01H,H01I)
;
_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 0.4542(2) 0.25382(16) 0.33589(5) 0.0465(5) Uani 1 1 d . . . . .
S002 S 0.9902(2) 0.43534(16) 0.30559(5) 0.0500(5) Uani 1 1 d . . . . .
Cl03 Cl 0.8659(3) -0.19343(17) 0.53322(6) 0.0786(7) Uani 1 1 d . . . . .
O004 O 0.9233(6) 0.1059(4) 0.37711(14) 0.0529(14) Uani 1 1 d . . . . .
O005 O 0.4154(6) 0.2010(4) 0.29768(12) 0.0574(14) Uani 1 1 d . . . . .
O006 O 0.7451(7) -0.0158(4) 0.40003(15) 0.0687(17) Uani 1 1 d . . . . .
O007 O 0.3973(6) 0.2041(4) 0.37080(13) 0.0602(15) Uani 1 1 d . . . . .
O008 O 0.5610(7) 0.3904(4) 0.45224(14) 0.0706(17) Uani 1 1 d . . . . .
N009 N 0.6528(6) 0.2469(4) 0.34458(13) 0.0347(13) Uani 1 1 d . . . . .
N00A N 0.5576(7) 0.2624(5) 0.50443(16) 0.0509(16) Uani 1 1 d . . . . .
C00B C 0.7478(8) 0.3030(5) 0.31719(17) 0.0337(16) Uani 1 1 d . . . . .
C00C C 0.8745(8) 0.3614(5) 0.38071(16) 0.0345(16) Uani 1 1 d . . . . .
H00C H 0.964647 0.310928 0.390045 0.041 Uiso 1 1 calc R . . . .
C00D C 0.7579(8) 0.2999(5) 0.27454(18) 0.0401(18) Uani 1 1 d . . . . .
C00E C 0.5976(9) 0.2970(6) 0.4682(2) 0.0466(19) Uani 1 1 d . . . . .
C00F C 0.8675(8) 0.3701(5) 0.33652(18) 0.0382(17) Uani 1 1 d . . . . .
C00G C 0.8943(8) 0.4782(5) 0.40232(18) 0.0382(17) Uani 1 1 d . . . . .
C00H C 0.7151(7) 0.2926(5) 0.38568(16) 0.0334(16) Uani 1 1 d . . . . .
H00H H 0.636888 0.347716 0.394765 0.040 Uiso 1 1 calc R . . . .
C00I C 0.7046(8) 0.1076(5) 0.48453(18) 0.0366(17) Uani 1 1 d . . . . .
C00J C 0.6887(8) 0.1934(6) 0.45201(18) 0.0398(17) Uani 1 1 d . . . . .
C00K C 0.6234(8) 0.1508(6) 0.51511(18) 0.0384(17) Uani 1 1 d . . . . .
C00L C 0.8822(9) 0.3730(6) 0.26434(19) 0.0474(19) Uani 1 1 d . . . . .
C00M C 0.7703(9) -0.0569(6) 0.5258(2) 0.0479(19) Uani 1 1 d . . . . .
C00N C 0.7995(10) 0.0808(6) 0.3973(2) 0.0467(19) Uani 1 1 d . . . . .
C00O C 0.7329(8) 0.1909(5) 0.41464(18) 0.0397(18) Uani 1 1 d . . . . .
C00P C 0.7827(8) 0.0018(6) 0.49037(18) 0.0442(19) Uani 1 1 d . . . . .
H00P H 0.842217 -0.029216 0.470952 0.053 Uiso 1 1 calc R . . . .
C00Q C 0.8095(9) 0.5773(6) 0.3892(2) 0.051(2) Uani 1 1 d . . . . .
H00Q H 0.728473 0.571014 0.368477 0.062 Uiso 1 1 calc R . . . .
C00R C 0.9153(9) 0.3902(6) 0.2249(2) 0.055(2) Uani 1 1 d . . . . .
H00R H 0.993327 0.443112 0.218644 0.066 Uiso 1 1 calc R . . . .
C00S C 0.4017(8) 0.4062(6) 0.33364(19) 0.0434(18) Uani 1 1 d . . . . .
C00T C 1.0117(9) 0.4909(6) 0.43432(19) 0.063(2) Uani 1 1 d . . . . .
H00T H 1.070287 0.425820 0.443790 0.076 Uiso 1 1 calc R . . . .
C00U C 0.6717(9) 0.2348(6) 0.24352(19) 0.055(2) Uani 1 1 d . . . . .
H00U H 0.591461 0.183010 0.249131 0.066 Uiso 1 1 calc R . . . .
C00V C 0.6824(9) -0.0158(7) 0.5546(2) 0.054(2) Uani 1 1 d . . . . .
H00V H 0.672166 -0.060317 0.577412 0.065 Uiso 1 1 calc R . . . .
C00W C 0.4128(8) 0.4649(6) 0.2983(2) 0.056(2) Uani 1 1 d . . . . .
H00W H 0.449174 0.427898 0.276308 0.068 Uiso 1 1 calc R . . . .
C00X C 0.8442(11) 0.6859(6) 0.4066(2) 0.072(3) Uani 1 1 d . . . . .
H00X H 0.787351 0.751754 0.397111 0.087 Uiso 1 1 calc R . . . .
C00Y C 0.7095(10) 0.2500(7) 0.2054(2) 0.060(2) Uani 1 1 d . . . . .
H00Y H 0.653024 0.207455 0.185103 0.072 Uiso 1 1 calc R . . . .
C00Z C 0.9949(10) 0.0132(7) 0.3549(2) 0.069(3) Uani 1 1 d . . . . .
H00A H 1.093238 -0.013017 0.369580 0.083 Uiso 1 1 calc R . . . .
H00B H 0.922701 -0.053194 0.351704 0.083 Uiso 1 1 calc R . . . .
C010 C 0.3472(8) 0.4576(7) 0.3663(2) 0.058(2) Uani 1 1 d . . . . .
H010 H 0.340202 0.415595 0.389788 0.070 Uiso 1 1 calc R . . . .
C011 C 0.3117(9) 0.6384(7) 0.3290(3) 0.059(2) Uani 1 1 d . . . . .
C012 C 0.8286(10) 0.3263(7) 0.1953(2) 0.065(2) Uani 1 1 d . . . . .
H012 H 0.849781 0.334202 0.168778 0.078 Uiso 1 1 calc R . . . .
C013 C 0.6074(9) 0.0933(7) 0.5501(2) 0.062(2) Uani 1 1 d . . . . .
H013 H 0.549802 0.124989 0.569767 0.074 Uiso 1 1 calc R . . . .
C014 C 0.9609(12) 0.6969(7) 0.4374(2) 0.074(3) Uani 1 1 d . . . . .
H014 H 0.985281 0.770332 0.448425 0.089 Uiso 1 1 calc R . . . .
C015 C 1.0419(11) 0.6000(7) 0.4522(2) 0.082(3) Uani 1 1 d . . . . .
H015 H 1.117305 0.606782 0.474113 0.099 Uiso 1 1 calc R . . . .
C016 C 0.4666(10) 0.3353(7) 0.5286(2) 0.074(3) Uani 1 1 d . . . . .
H01A H 0.450840 0.410870 0.516207 0.110 Uiso 1 1 calc GR . . . .
H01B H 0.523051 0.344421 0.554555 0.110 Uiso 1 1 calc GR . . . .
H01C H 0.364859 0.299451 0.531122 0.110 Uiso 1 1 calc GR . . . .
C017 C 0.3667(9) 0.5834(7) 0.2971(3) 0.066(2) Uani 1 1 d . . . . .
H017 H 0.373979 0.625648 0.273670 0.079 Uiso 1 1 calc R . . . .
C018 C 1.0273(12) 0.0552(7) 0.3168(3) 0.099(3) Uani 1 1 d . . . . .
H01D H 0.928560 0.069485 0.300797 0.148 Uiso 1 1 calc GR . . . .
H01E H 1.088051 -0.002346 0.303942 0.148 Uiso 1 1 calc GR . . . .
H01F H 1.087049 0.126872 0.319898 0.148 Uiso 1 1 calc GR . . . .
C019 C 0.3025(9) 0.5751(8) 0.3634(3) 0.070(3) Uani 1 1 d . . . . .
H019 H 0.265359 0.611771 0.385402 0.084 Uiso 1 1 calc R . . . .
C01A C 0.2532(9) 0.7655(6) 0.3259(3) 0.101(3) Uani 1 1 d . . . . .
H01G H 0.326967 0.815057 0.341608 0.151 Uiso 1 1 calc GR . . . .
H01H H 0.149990 0.770842 0.335645 0.151 Uiso 1 1 calc GR . . . .
H01I H 0.246088 0.790221 0.298508 0.151 Uiso 1 1 calc GR . . . .


_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 O005 1.429(4) . ?
S01 O007 1.427(4) . ?
S01 N009 1.672(5) . ?
S01 C00S 1.792(7) . ?
S002 C00F 1.705(7) . ?
S002 C00L 1.737(6) . ?
Cl03 C00M 1.759(7) . ?
O004 C00N 1.329(8) . ?
O004 C00Z 1.458(8) . ?
O006 C00N 1.200(8) . ?
O008 C00E 1.219(7) . ?
N009 C00B 1.428(7) . ?
N009 C00H 1.523(6) . ?
N00A C00E 1.352(8) . ?
N00A C00K 1.420(8) . ?
N00A C016 1.434(8) . ?
C00B C00D 1.446(8) . ?
C00B C00F 1.378(8) . ?
C00C H00C 0.9800 . ?
C00C C00F 1.486(7) . ?
C00C C00G 1.519(7) . ?
C00C C00H 1.577(8) . ?
C00D C00L 1.405(9) . ?
C00D C00U 1.422(8) . ?
C00E C00J 1.536(9) . ?
C00G C00Q 1.386(8) . ?
C00G C00T 1.398(8) . ?
C00H H00H 0.9800 . ?
C00H C00O 1.512(8) . ?
C00I C00J 1.464(8) . ?
C00I C00K 1.379(8) . ?
C00I C00P 1.379(8) . ?
C00J C00O 1.345(8) . ?
C00K C013 1.365(8) . ?
C00L C00R 1.397(8) . ?
C00M C00P 1.379(8) . ?
C00M C00V 1.359(9) . ?
C00N C00O 1.513(8) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00X 1.387(9) . ?
C00R H00R 0.9300 . ?
C00R C012 1.384(9) . ?
C00S C00W 1.374(8) . ?
C00S C010 1.364(9) . ?
C00T H00T 0.9300 . ?
C00T C015 1.393(9) . ?
C00U H00U 0.9300 . ?
C00U C00Y 1.362(8) . ?
C00V H00V 0.9300 . ?
C00V C013 1.396(9) . ?
C00W H00W 0.9300 . ?
C00W C017 1.404(9) . ?
C00X H00X 0.9300 . ?
C00X C014 1.366(10) . ?
C00Y H00Y 0.9300 . ?
C00Y C012 1.394(10) . ?
C00Z H00A 0.9700 . ?
C00Z H00B 0.9700 . ?
C00Z C018 1.418(9) . ?
C010 H010 0.9300 . ?
C010 C019 1.391(10) . ?
C011 C017 1.362(10) . ?
C011 C019 1.373(10) . ?
C011 C01A 1.530(9) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C015 1.366(10) . ?
C015 H015 0.9300 . ?
C016 H01A 0.9600 . ?
C016 H01B 0.9600 . ?
C016 H01C 0.9600 . ?
C017 H017 0.9300 . ?
C018 H01D 0.9600 . ?
C018 H01E 0.9600 . ?
C018 H01F 0.9600 . ?
C019 H019 0.9300 . ?
C01A H01G 0.9600 . ?
C01A H01H 0.9600 . ?
C01A H01I 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
O005 S01 N009 106.0(3) . . ?
O005 S01 C00S 109.7(3) . . ?
O007 S01 O005 120.5(3) . . ?
O007 S01 N009 104.2(3) . . ?
O007 S01 C00S 108.6(3) . . ?
N009 S01 C00S 106.9(3) . . ?
C00F S002 C00L 90.4(3) . . ?
C00N O004 C00Z 119.3(6) . . ?
C00B N009 S01 118.6(4) . . ?
C00B N009 C00H 105.5(5) . . ?
C00H N009 S01 113.3(4) . . ?
C00E N00A C00K 111.4(6) . . ?
C00E N00A C016 122.2(6) . . ?
C00K N00A C016 126.3(6) . . ?
N009 C00B C00D 136.0(6) . . ?
C00F C00B N009 111.9(5) . . ?
C00F C00B C00D 111.9(6) . . ?
C00F C00C H00C 108.4 . . ?
C00F C00C C00G 114.4(5) . . ?
C00F C00C C00H 100.8(5) . . ?
C00G C00C H00C 108.4 . . ?
C00G C00C C00H 116.2(5) . . ?
C00H C00C H00C 108.4 . . ?
C00L C00D C00B 110.1(6) . . ?
C00L C00D C00U 118.0(6) . . ?
C00U C00D C00B 131.8(7) . . ?
O008 C00E N00A 125.3(7) . . ?
O008 C00E C00J 128.9(7) . . ?
N00A C00E C00J 105.8(6) . . ?
C00B C00F S002 114.4(5) . . ?
C00B C00F C00C 113.1(6) . . ?
C00C C00F S002 132.2(5) . . ?
C00Q C00G C00C 122.2(6) . . ?
C00Q C00G C00T 117.8(6) . . ?
C00T C00G C00C 119.8(6) . . ?
N009 C00H C00C 107.3(5) . . ?
N009 C00H H00H 108.6 . . ?
C00C C00H H00H 108.6 . . ?
C00O C00H N009 109.1(5) . . ?
C00O C00H C00C 114.6(5) . . ?
C00O C00H H00H 108.6 . . ?
C00K C00I C00J 107.6(6) . . ?
C00P C00I C00J 134.4(6) . . ?
C00P C00I C00K 118.0(6) . . ?
C00I C00J C00E 105.1(5) . . ?
C00O C00J C00E 122.7(6) . . ?
C00O C00J C00I 132.1(6) . . ?
C00I C00K N00A 109.9(6) . . ?
C013 C00K N00A 125.4(7) . . ?
C013 C00K C00I 124.7(7) . . ?
C00D C00L S002 113.1(5) . . ?
C00R C00L S002 124.4(6) . . ?
C00R C00L C00D 122.5(6) . . ?
C00P C00M Cl03 118.7(6) . . ?
C00V C00M Cl03 118.5(6) . . ?
C00V C00M C00P 122.8(7) . . ?
O004 C00N C00O 110.9(6) . . ?
O006 C00N O004 124.1(7) . . ?
O006 C00N C00O 125.0(8) . . ?
C00H C00O C00N 113.9(5) . . ?
C00J C00O C00H 124.5(6) . . ?
C00J C00O C00N 121.6(6) . . ?
C00I C00P H00P 120.9 . . ?
C00M C00P C00I 118.2(7) . . ?
C00M C00P H00P 120.9 . . ?
C00G C00Q H00Q 119.6 . . ?
C00G C00Q C00X 120.7(7) . . ?
C00X C00Q H00Q 119.6 . . ?
C00L C00R H00R 121.0 . . ?
C012 C00R C00L 118.0(7) . . ?
C012 C00R H00R 121.0 . . ?
C00W C00S S01 118.1(6) . . ?
C010 C00S S01 118.9(6) . . ?
C010 C00S C00W 122.9(7) . . ?
C00G C00T H00T 119.7 . . ?
C015 C00T C00G 120.7(7) . . ?
C015 C00T H00T 119.7 . . ?
C00D C00U H00U 120.8 . . ?
C00Y C00U C00D 118.4(7) . . ?
C00Y C00U H00U 120.8 . . ?
C00M C00V H00V 120.0 . . ?
C00M C00V C013 120.0(7) . . ?
C013 C00V H00V 120.0 . . ?
C00S C00W H00W 121.5 . . ?
C00S C00W C017 116.9(7) . . ?
C017 C00W H00W 121.5 . . ?
C00Q C00X H00X 119.7 . . ?
C014 C00X C00Q 120.6(8) . . ?
C014 C00X H00X 119.7 . . ?
C00U C00Y H00Y 118.4 . . ?
C00U C00Y C012 123.2(7) . . ?
C012 C00Y H00Y 118.4 . . ?
O004 C00Z H00A 109.6 . . ?
O004 C00Z H00B 109.6 . . ?
H00A C00Z H00B 108.2 . . ?
C018 C00Z O004 110.1(7) . . ?
C018 C00Z H00A 109.6 . . ?
C018 C00Z H00B 109.6 . . ?
C00S C010 H010 121.1 . . ?
C00S C010 C019 117.8(8) . . ?
C019 C010 H010 121.1 . . ?
C017 C011 C019 118.3(8) . . ?
C017 C011 C01A 120.9(8) . . ?
C019 C011 C01A 120.7(8) . . ?
C00R C012 C00Y 119.7(7) . . ?
C00R C012 H012 120.2 . . ?
C00Y C012 H012 120.2 . . ?
C00K C013 C00V 116.1(7) . . ?
C00K C013 H013 121.9 . . ?
C00V C013 H013 121.9 . . ?
C00X C014 H014 120.0 . . ?
C015 C014 C00X 120.0(8) . . ?
C015 C014 H014 120.0 . . ?
C00T C015 H015 120.0 . . ?
C014 C015 C00T 120.1(7) . . ?
C014 C015 H015 120.0 . . ?
N00A C016 H01A 109.5 . . ?
N00A C016 H01B 109.5 . . ?
N00A C016 H01C 109.5 . . ?
H01A C016 H01B 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
C00W C017 H017 118.9 . . ?
C011 C017 C00W 122.2(8) . . ?
C011 C017 H017 118.9 . . ?
C00Z C018 H01D 109.5 . . ?
C00Z C018 H01E 109.5 . . ?
C00Z C018 H01F 109.5 . . ?
H01D C018 H01E 109.5 . . ?
H01D C018 H01F 109.5 . . ?
H01E C018 H01F 109.5 . . ?
C010 C019 H019 119.1 . . ?
C011 C019 C010 121.9(8) . . ?
C011 C019 H019 119.1 . . ?
C011 C01A H01G 109.5 . . ?
C011 C01A H01H 109.5 . . ?
C011 C01A H01I 109.5 . . ?
H01G C01A H01H 109.5 . . ?
H01G C01A H01I 109.5 . . ?
H01H C01A H01I 109.5 . . ?

_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 2.836
_oxdiff_exptl_absorpt_empirical_full_min 0.427
####################################################################### 
# 
# 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_exp_2650
_database_code_depnum_ccdc_archive 'CCDC 2092580'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;Tianjin university of technology
China
;
_audit_update_record             
;
2021-06-27 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_audit_creation_date             2019-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H29 Cl N2 O5 S2'
_chemical_formula_sum            'C36 H30 Cl N2 O5 S2'
_chemical_formula_weight         670.19
_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'
Cl Cl 0.3639 0.7018 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.39340(10)
_cell_length_b                   18.0084(3)
_cell_length_c                   17.5835(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.4240(10)
_cell_angle_gamma                90
_cell_volume                     3263.49(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8153
_cell_measurement_temperature    179.98(10)
_cell_measurement_theta_max      75.5550
_cell_measurement_theta_min      4.2850
_shelx_estimated_absorpt_T_max   0.623
_shelx_estimated_absorpt_T_min   0.623
_exptl_absorpt_coefficient_mu    2.611
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.911
_diffrn_reflns_theta_min         3.528
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     53.00  80.00   0.50    5.00    --  109.88 -71.00  17.00   54
  2  ω     84.00 132.00   0.50    5.00    --  109.88 -71.00  17.00   96
  3  ω     74.00 107.00   0.50    5.00    --  109.88 -94.00 -30.00   66
  4  ω     51.00 120.00   0.50    5.00    --  109.88-125.00   0.00  138
  5  ω     41.00  81.00   0.50    5.00    --  109.88 -94.00 -60.00   80
  6  ω     37.00  92.00   0.50    5.00    --  109.88 -94.00-120.00  110
  7  ω     -4.00  21.00   0.50    2.00    --   43.18 -71.00  17.00   50
  8  ω     37.00  92.00   0.50    5.00    --  109.88 -94.00 150.00  110
  9  ω     90.00 178.00   0.50    5.00    --  109.88  45.00  90.00  176
 10  ω     87.00 177.00   0.50    5.00    --  109.88  71.00 148.00  180
 11  ω     89.00 178.00   0.50    5.00    --  109.88  61.00-180.00  178
 12  ω    -68.00  29.00   0.50    2.00    --  -43.18  71.00 148.00  194
 13  ω    -91.00 -66.00   0.50    5.00    --  -90.25  71.00 148.00   50
 14  ω    -94.00 -59.00   0.50    5.00    --  -90.25 125.00  60.00   70
 15  ω    -81.00 -49.00   0.50    5.00    --  -90.25 125.00-180.00   64
 16  ω   -104.00 -17.00   0.50    2.00    --  -43.18 -71.00  17.00  174
 17  ω   -116.00 -71.00   0.50    2.00    --  -43.18-125.00 150.00   90
 18  ω   -110.00 -70.00   0.50    2.00    --  -43.18-125.00 120.00   80
 19  ω   -139.00-113.00   0.50    5.00    --  -90.25 -71.00  17.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0771600000
_diffrn_orient_matrix_UB_12      -0.0083603000
_diffrn_orient_matrix_UB_13      -0.0686550000
_diffrn_orient_matrix_UB_21      -0.0840115000
_diffrn_orient_matrix_UB_22      -0.0674353000
_diffrn_orient_matrix_UB_23      -0.0284476000
_diffrn_orient_matrix_UB_31      -0.0965747000
_diffrn_orient_matrix_UB_32      0.0519493000
_diffrn_orient_matrix_UB_33      -0.0478408000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5608
_reflns_number_total             6586
_reflns_odcompleteness_completeness 99.97
_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 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.438
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.058
_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)+(0.0748P)²+1.8405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1393
_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:
 C00D(H00D)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00N(H00N), C00P(H00P), C00Q(H00Q), C00R(H00R), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016)
2.d Idealised Me refined as rotating group:
 C018(H01A,H01B,H01C), C01A(H01D,H01E,H01F), C3(H3A,H3B,H3C)
;
_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 0.05425(5) 0.35124(3) 0.43777(3) 0.03523(14) Uani 1 1 d . . . . .
S02 S 0.24885(5) 0.20016(3) 0.68608(3) 0.03665(15) Uani 1 1 d . . . . .
Cl03 Cl -0.02463(8) 0.07795(5) 0.34918(5) 0.0714(2) Uani 1 1 d . . . . .
O004 O 0.02081(17) 0.29701(10) 0.37870(9) 0.0470(4) Uani 1 1 d . . . . .
O005 O -0.04785(16) 0.38282(10) 0.47436(10) 0.0470(4) Uani 1 1 d . . . . .
O006 O 0.54451(15) 0.16334(10) 0.64740(10) 0.0460(4) Uani 1 1 d . . . . .
N007 N 0.17040(16) 0.31526(10) 0.49887(10) 0.0323(4) Uani 1 1 d . . . . .
O009 O 0.5203(2) 0.15815(10) 0.42345(13) 0.0640(6) Uani 1 1 d . . . . .
N00A N 0.4196(2) 0.06887(10) 0.58991(12) 0.0425(4) Uani 1 1 d . . . . .
C00B C 0.15870(18) 0.27009(11) 0.55389(11) 0.0293(4) Uani 1 1 d . . . . .
C00C C 0.33373(19) 0.38532(12) 0.63500(12) 0.0352(4) Uani 1 1 d . . . . .
C00D C 0.38782(19) 0.31056(12) 0.61451(12) 0.0338(4) Uani 1 1 d . . . . .
H00D H 0.451489 0.295613 0.657829 0.041 Uiso 1 1 calc R . . . .
C00E C 0.35923(19) 0.18990(12) 0.54805(12) 0.0330(4) Uani 1 1 d . . . . .
C00F C 0.1389(2) 0.42420(12) 0.39993(12) 0.0357(4) Uani 1 1 d . . . . .
C00G C 0.2739(2) 0.13187(12) 0.50408(13) 0.0352(4) Uani 1 1 d . . . . .
C00H C 0.04788(19) 0.23627(12) 0.58349(12) 0.0317(4) Uani 1 1 d . . . . .
C00I C 0.0825(2) 0.19969(12) 0.65344(12) 0.0331(4) Uani 1 1 d . . . . .
C00J C 0.28853(19) 0.24509(11) 0.59896(11) 0.0309(4) Uani 1 1 d . . . . .
C00K C 0.4553(2) 0.30747(12) 0.54378(13) 0.0366(5) Uani 1 1 d . . . . .
H00K H 0.504731 0.346273 0.528131 0.044 Uiso 1 1 calc R . . . .
C00L C 0.4370(2) 0.24412(12) 0.50628(13) 0.0361(5) Uani 1 1 d . . . . .
C00M C 0.3118(2) 0.06209(13) 0.53347(14) 0.0402(5) Uani 1 1 d . . . . .
C00N C -0.0829(2) 0.23608(13) 0.55094(14) 0.0390(5) Uani 1 1 d . . . . .
H00N H -0.107609 0.258702 0.503768 0.047 Uiso 1 1 calc R . . . .
C00O C 0.4551(2) 0.14045(12) 0.60172(13) 0.0376(5) Uani 1 1 d . . . . .
C00P C 0.1719(2) 0.13762(13) 0.44577(14) 0.0411(5) Uani 1 1 d . . . . .
H00P H 0.147019 0.183321 0.423991 0.049 Uiso 1 1 calc R . . . .
C00Q C -0.0097(2) 0.16574(14) 0.69207(13) 0.0409(5) Uani 1 1 d . . . . .
H00Q H 0.014211 0.141975 0.738714 0.049 Uiso 1 1 calc R . . . .
C00R C 0.3300(2) 0.44558(13) 0.58564(14) 0.0425(5) Uani 1 1 d . . . . .
H00R H 0.358065 0.439797 0.537870 0.051 Uiso 1 1 calc R . . . .
C00S C 0.4958(2) 0.22164(14) 0.43745(16) 0.0466(6) Uani 1 1 d . . . . .
C00T C 0.2602(2) 0.53877(14) 0.33146(13) 0.0440(5) Uani 1 1 d . . . . .
C00U C 0.0889(2) 0.49491(14) 0.40042(15) 0.0451(5) Uani 1 1 d . . . . .
H00U H 0.015020 0.504408 0.423521 0.054 Uiso 1 1 calc R . . . .
C00V C -0.1383(2) 0.16808(15) 0.65954(14) 0.0451(5) Uani 1 1 d . . . . .
H00V H -0.201566 0.146424 0.685173 0.054 Uiso 1 1 calc R . . . .
C00W C 0.2907(2) 0.39524(15) 0.70572(14) 0.0452(5) Uani 1 1 d . . . . .
H00W H 0.293153 0.355761 0.739973 0.054 Uiso 1 1 calc R . . . .
C00X C 0.2502(2) 0.40938(14) 0.36625(14) 0.0447(5) Uani 1 1 d . . . . .
H00X H 0.283754 0.361509 0.366351 0.054 Uiso 1 1 calc R . . . .
C00Y C -0.1740(2) 0.20220(14) 0.58936(15) 0.0447(5) Uani 1 1 d . . . . .
H00Y H -0.260649 0.202195 0.567980 0.054 Uiso 1 1 calc R . . . .
C00Z C 0.2490(3) -0.00234(14) 0.50774(17) 0.0529(6) Uani 1 1 d . . . . .
H00Z H 0.276473 -0.048357 0.527657 0.063 Uiso 1 1 calc R . . . .
C010 C 0.1073(3) 0.07236(15) 0.42064(16) 0.0499(6) Uani 1 1 d . . . . .
C011 C 0.1502(3) 0.55181(14) 0.36605(16) 0.0495(6) Uani 1 1 d . . . . .
H011 H 0.116708 0.599682 0.366261 0.059 Uiso 1 1 calc R . . . .
C012 C 0.3098(2) 0.46704(16) 0.33269(15) 0.0495(6) Uani 1 1 d . . . . .
H012 H 0.384643 0.457712 0.310467 0.059 Uiso 1 1 calc R . . . .
C013 C 0.2852(3) 0.51426(15) 0.60619(16) 0.0516(6) Uani 1 1 d . . . . .
H013 H 0.284128 0.554161 0.572536 0.062 Uiso 1 1 calc R . . . .
C014 C 0.2438(3) 0.46404(17) 0.72573(16) 0.0551(7) Uani 1 1 d . . . . .
H014 H 0.213259 0.469932 0.772814 0.066 Uiso 1 1 calc R . . . .
C015 C 0.2423(3) 0.52336(16) 0.67623(17) 0.0543(6) Uani 1 1 d . . . . .
H015 H 0.212326 0.569425 0.690191 0.065 Uiso 1 1 calc R . . . .
C016 C 0.1440(3) 0.00382(16) 0.45135(17) 0.0567(7) Uani 1 1 d . . . . .
H016 H 0.097762 -0.038409 0.433967 0.068 Uiso 1 1 calc R . . . .
C018 C 0.3222(3) 0.60093(17) 0.29203(17) 0.0583(7) Uani 1 1 d . . . . .
H01A H 0.280133 0.605777 0.240367 0.087 Uiso 1 1 calc GR . . . .
H01B H 0.412539 0.590150 0.291342 0.087 Uiso 1 1 calc GR . . . .
H01C H 0.313638 0.646514 0.319230 0.087 Uiso 1 1 calc GR . . . .
C01A C 0.4865(3) 0.00775(16) 0.63251(18) 0.0612(7) Uani 1 1 d . . . . .
H01D H 0.425314 -0.020532 0.657126 0.092 Uiso 1 1 calc GR . . . .
H01E H 0.552381 0.027180 0.670584 0.092 Uiso 1 1 calc GR . . . .
H01F H 0.525729 -0.023689 0.597905 0.092 Uiso 1 1 calc GR . . . .
O1 O 0.51501(18) 0.28006(11) 0.39284(11) 0.0535(5) Uani 1 1 d . . . . .
C2 C 0.5780(3) 0.26529(19) 0.32326(16) 0.0569(7) Uani 1 1 d . . . . .
H2A H 0.544958 0.219426 0.299260 0.068 Uiso 1 1 calc R . . . .
H2B H 0.559307 0.305353 0.286632 0.068 Uiso 1 1 calc R . . . .
C3 C 0.7187(3) 0.25943(18) 0.34604(18) 0.0606(7) Uani 1 1 d . . . . .
H3A H 0.761754 0.256065 0.301043 0.091 Uiso 1 1 calc GR . . . .
H3B H 0.737265 0.215818 0.376914 0.091 Uiso 1 1 calc GR . . . .
H3C H 0.748984 0.302570 0.375062 0.091 Uiso 1 1 calc GR . . . .


_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 O004 1.4352(18) . ?
S01 O005 1.4282(17) . ?
S01 N007 1.6421(17) . ?
S01 C00F 1.759(2) . ?
S02 C00I 1.750(2) . ?
S02 C00J 1.826(2) . ?
Cl03 C010 1.739(3) . ?
O006 C00O 1.219(3) . ?
N007 C00B 1.282(3) . ?
O009 C00S 1.204(3) . ?
N00A C00M 1.403(3) . ?
N00A C00O 1.349(3) . ?
N00A C01A 1.456(3) . ?
C00B C00H 1.457(3) . ?
C00B C00J 1.541(3) . ?
C00C C00D 1.520(3) . ?
C00C C00R 1.387(3) . ?
C00C C00W 1.386(3) . ?
C00D C00J 1.567(3) . ?
C00D C00K 1.505(3) . ?
C00E C00G 1.517(3) . ?
C00E C00J 1.581(3) . ?
C00E C00L 1.517(3) . ?
C00E C00O 1.560(3) . ?
C00F C00U 1.376(3) . ?
C00F C00X 1.392(3) . ?
C00G C00M 1.396(3) . ?
C00G C00P 1.380(3) . ?
C00H C00I 1.401(3) . ?
C00H C00N 1.405(3) . ?
C00I C00Q 1.386(3) . ?
C00K C00L 1.319(3) . ?
C00L C00S 1.481(3) . ?
C00M C00Z 1.378(3) . ?
C00N C00Y 1.375(3) . ?
C00P C010 1.396(3) . ?
C00Q C00V 1.384(3) . ?
C00R C013 1.386(3) . ?
C00S O1 1.343(3) . ?
C00T C011 1.382(4) . ?
C00T C012 1.390(4) . ?
C00T C018 1.505(3) . ?
C00U C011 1.386(3) . ?
C00V C00Y 1.386(4) . ?
C00W C014 1.393(4) . ?
C00X C012 1.380(4) . ?
C00Z C016 1.381(4) . ?
C010 C016 1.381(4) . ?
C013 C015 1.373(4) . ?
C014 C015 1.377(4) . ?
O1 C2 1.485(3) . ?
C2 C3 1.469(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O004 S01 N007 107.09(10) . . ?
O004 S01 C00F 108.70(10) . . ?
O005 S01 O004 118.19(11) . . ?
O005 S01 N007 112.86(10) . . ?
O005 S01 C00F 108.05(11) . . ?
N007 S01 C00F 100.43(10) . . ?
C00I S02 C00J 92.73(9) . . ?
C00B N007 S01 127.65(15) . . ?
C00M N00A C01A 125.6(2) . . ?
C00O N00A C00M 111.67(19) . . ?
C00O N00A C01A 122.7(2) . . ?
N007 C00B C00H 133.73(18) . . ?
N007 C00B C00J 114.29(17) . . ?
C00H C00B C00J 111.98(17) . . ?
C00R C00C C00D 121.7(2) . . ?
C00W C00C C00D 119.9(2) . . ?
C00W C00C C00R 118.3(2) . . ?
C00C C00D C00J 116.89(17) . . ?
C00K C00D C00C 117.03(18) . . ?
C00K C00D C00J 101.21(17) . . ?
C00G C00E C00J 115.96(16) . . ?
C00G C00E C00O 101.58(17) . . ?
C00L C00E C00G 120.68(19) . . ?
C00L C00E C00J 100.69(16) . . ?
C00L C00E C00O 108.77(17) . . ?
C00O C00E C00J 108.88(17) . . ?
C00U C00F S01 118.80(18) . . ?
C00U C00F C00X 121.0(2) . . ?
C00X C00F S01 120.09(18) . . ?
C00M C00G C00E 108.23(19) . . ?
C00P C00G C00E 132.0(2) . . ?
C00P C00G C00M 119.7(2) . . ?
C00I C00H C00B 112.66(18) . . ?
C00I C00H C00N 118.79(19) . . ?
C00N C00H C00B 128.55(19) . . ?
C00H C00I S02 114.60(15) . . ?
C00Q C00I S02 123.89(17) . . ?
C00Q C00I C00H 121.5(2) . . ?
C00B C00J S02 106.45(13) . . ?
C00B C00J C00D 112.51(16) . . ?
C00B C00J C00E 109.43(16) . . ?
C00D C00J S02 113.70(14) . . ?
C00D C00J C00E 103.18(16) . . ?
C00E C00J S02 111.62(14) . . ?
C00L C00K C00D 113.13(19) . . ?
C00K C00L C00E 111.45(19) . . ?
C00K C00L C00S 126.7(2) . . ?
C00S C00L C00E 121.46(19) . . ?
C00G C00M N00A 110.2(2) . . ?
C00Z C00M N00A 127.3(2) . . ?
C00Z C00M C00G 122.5(2) . . ?
C00Y C00N C00H 119.5(2) . . ?
O006 C00O N00A 126.5(2) . . ?
O006 C00O C00E 125.3(2) . . ?
N00A C00O C00E 108.18(19) . . ?
C00G C00P C010 117.6(2) . . ?
C00V C00Q C00I 118.4(2) . . ?
C013 C00R C00C 121.2(2) . . ?
O009 C00S C00L 123.2(2) . . ?
O009 C00S O1 125.0(2) . . ?
O1 C00S C00L 111.8(2) . . ?
C011 C00T C012 118.5(2) . . ?
C011 C00T C018 120.3(3) . . ?
C012 C00T C018 121.2(2) . . ?
C00F C00U C011 119.1(2) . . ?
C00Q C00V C00Y 121.0(2) . . ?
C00C C00W C014 120.3(3) . . ?
C012 C00X C00F 118.8(2) . . ?
C00N C00Y C00V 120.8(2) . . ?
C00M C00Z C016 117.7(2) . . ?
C00P C010 Cl03 118.8(2) . . ?
C016 C010 Cl03 119.1(2) . . ?
C016 C010 C00P 122.1(3) . . ?
C00T C011 C00U 121.3(2) . . ?
C00X C012 C00T 121.3(2) . . ?
C015 C013 C00R 120.0(3) . . ?
C015 C014 C00W 120.4(2) . . ?
C013 C015 C014 119.7(2) . . ?
C00Z C016 C010 120.4(2) . . ?
C00S O1 C2 117.1(2) . . ?
C3 C2 O1 108.5(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 1.139
_oxdiff_exptl_absorpt_empirical_full_min 0.906
####################################################################### 
# 
# 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_mxt-3
_database_code_depnum_ccdc_archive 'CCDC 2092584'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;Tianjin university of technology
China
;
_audit_update_record             
;
2021-06-27 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_audit_creation_date             2020-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        221
_chemical_formula_moiety         'C36 H31 Cl N2 O5 S2'
_chemical_formula_sum            'C36 H31 Cl N2 O5 S2'
_chemical_formula_weight         671.20
_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'
Cl Cl 0.3639 0.7018 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   23.2429(6)
_cell_length_b                   9.7717(2)
_cell_length_c                   28.6043(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.720(2)
_cell_angle_gamma                90
_cell_volume                     6474.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6842
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.2760
_cell_measurement_theta_min      3.0770
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.858
_exptl_absorpt_coefficient_mu    2.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            27996
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.663
_diffrn_reflns_theta_min         3.100
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.973
_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  78.00   0.50    0.50    --   40.90 -32.00-120.00  136
  2  ω    -49.00  -2.00   0.50    0.50    --   40.90 -54.00   0.00   94
  3  ω     40.00  73.00   0.50    0.50    --   40.90 -54.00 -60.00   66
  4  ω      7.00  68.00   0.50    0.50    --   40.90 -82.00 -60.00  122
  5  ω    -48.00  -1.00   0.50    0.50    --   40.90 -77.00 120.00   94
  6  ω     43.00  72.00   0.50    0.50    --   40.90 -54.00   0.00   58
  7  ω     37.00  67.00   0.50    0.50    --   40.90 -82.00 -30.00   60
  8  ω    -44.00  -5.00   0.50    0.50    --   40.90 -82.00-180.00   78
  9  ω    -25.00   3.00   0.50    0.50    --   40.90 -82.00-150.00   56
 10  ω    -48.00 -20.00   0.50    0.50    --   40.90 -82.00  60.00   56
 11  ω    -38.00 -13.00   0.50    0.50    --   40.90 -82.00 -60.00   50
 12  ω      3.00  38.00   0.50    0.50    --   40.90 -77.00 120.00   70
 13  ω     26.00  55.00   0.50    0.50    --   40.90 -65.00-120.00   58
 14  ω    -46.00  18.00   0.50    0.50    --   40.90 -65.00-120.00  128
 15  ω      9.00  48.00   0.50    0.50    --   40.90 -77.00 150.00   78
 16  ω     16.00  68.00   0.50    0.50    --   40.90 -82.00-180.00  104
 17  ω     49.00  74.00   0.50    0.50    --   40.90  65.00 -90.00   50
 18  ω    -16.00  67.00   0.50    0.50    --   40.90 -82.00  60.00  166
 19  ω    -30.00  -5.00   0.50    0.50    --   40.90 -54.00 -60.00   50
 20  ω     24.00  68.00   0.50    0.50    --   40.90 -82.00-150.00   88
 21  ω    -24.00   3.00   0.50    0.50    --   40.90 -77.00 150.00   54
 22  ω     35.00  61.00   0.50    0.50    --   40.90  82.00  30.00   52
 23  ω    -47.00 -22.00   0.50    0.50    --   40.90 -32.00-120.00   50
 24  ω      4.00 121.00   0.50    0.50    --   93.40 -59.00 -30.00  234
 25  ω     88.00 114.00   0.50    0.50    --   93.40 -59.00 150.00   52
 26  ω      4.00 183.00   0.50    0.50    --   93.40   0.00-120.00  358
 27  ω      4.00  81.00   0.50    0.50    --   93.40 -59.00 150.00  154
 28  ω     67.00  93.00   0.50    0.50    --   93.40 -82.00 -60.00   52
 29  ω     56.00 102.00   0.50    0.50    --   93.40 -82.00-150.00   92
 30  ω     18.00  61.00   0.50    0.50    --   93.40 -33.00-180.00   86
 31  ω     87.00 133.00   0.50    0.50    --   93.40 -33.00 150.00   92
 32  ω     78.00 103.00   0.50    0.50    --   93.40 -82.00 150.00   50
 33  ω     66.00  92.00   0.50    0.50    --   93.40 -82.00-180.00   52
 34  ω     59.00 101.00   0.50    0.50    --   93.40 -82.00  60.00   84
 35  ω      4.00 121.00   0.50    0.50    --   93.40 -82.00 120.00  234
 36  ω    126.00 152.00   0.50    0.50    --   93.40  59.00-120.00   52
 37  ω     24.00  62.00   0.50    0.50    --   93.40 -77.00 -60.00   76
 38  ω     71.00  96.00   0.50    0.50    --   93.40 -82.00  90.00   50
 39  ω      4.00  72.00   0.50    0.50    --   93.40 -33.00 150.00  136
 40  ω     67.00  93.00   0.50    0.50    --   93.40 -82.00-120.00   52
 41  ω     88.00 124.00   0.50    0.50    --   93.40 -33.00   0.00   72
 42  ω     19.00  65.00   0.50    0.50    --   93.40 -82.00  90.00   92
 43  ω     20.00  48.00   0.50    0.50    --   93.40 -33.00   0.00   56
 44  ω     84.00 114.00   0.50    0.50    --   93.40 -33.00-180.00   60
 45  ω     12.00  94.00   0.50    0.50    --   93.40 -82.00 -90.00  164
 46  ω      9.00 115.00   0.50    0.50    --   93.40 -33.00 -30.00  212
 47  ω     18.00  71.00   0.50    0.50    --   93.40 -82.00 150.00  106
 48  ω     84.00 110.00   0.50    0.50    --   93.40 -82.00   0.00   52
 49  ω     10.00 101.00   0.50    0.50    --   93.40 -82.00 -30.00  182
;
_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      -0.0236413000
_diffrn_orient_matrix_UB_12      -0.0541727000
_diffrn_orient_matrix_UB_13      -0.0484011000
_diffrn_orient_matrix_UB_21      -0.0112113000
_diffrn_orient_matrix_UB_22      -0.1405076000
_diffrn_orient_matrix_UB_23      0.0219162000
_diffrn_orient_matrix_UB_31      -0.0611328000
_diffrn_orient_matrix_UB_32      0.0467427000
_diffrn_orient_matrix_UB_33      0.0098662000
_diffrn_oxdiff_digest_frames     
;
01001d5318ef37c7ebe0243efed19b027200030efee
;
_diffrn_oxdiff_digest_hkl        
;
01b46c2bb0d7e157abf8ae0434fbad2b83f955
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4253
_reflns_number_total             5825
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5825
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.085
_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)+(0.0775P)²+3.9035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1648
_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), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C12(H12), C17(H17), C20(H20), C7(H7), C45(H45), C31(H31), C6(H6),
 C18(H18), C41(H41), C27(H27), C19(H19), C44(H44), C42(H42), C30(H30), C28(H28),
  C29(H29)
2.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
S23 S 0.41202(3) 0.64317(7) 0.53581(2) 0.0463(2) Uani 1 1 d . . . . .
S14 S 0.46499(4) 0.96368(8) 0.68627(3) 0.0543(2) Uani 1 1 d . . . . .
Cl37 Cl 0.21586(4) 0.74050(11) 0.56395(3) 0.0756(3) Uani 1 1 d . . . . .
O25 O 0.36559(9) 0.7387(2) 0.53007(7) 0.0546(5) Uani 1 1 d . . . . .
O24 O 0.45317(10) 0.6379(2) 0.50137(7) 0.0642(6) Uani 1 1 d . . . . .
O38 O 0.43520(10) 0.7843(2) 0.77230(8) 0.0645(6) Uani 1 1 d . . . . .
N22 N 0.44518(12) 0.6690(2) 0.58765(8) 0.0474(6) Uani 1 1 d . . . . .
N9 N 0.34490(11) 0.8535(2) 0.74401(8) 0.0509(6) Uani 1 1 d . . . . .
O33 O 0.38673(11) 0.3480(2) 0.70243(10) 0.0760(7) Uani 1 1 d . . . . .
O36 O 0.32796(12) 0.5046(3) 0.72751(11) 0.0887(9) Uani 1 1 d . . . . .
C15 C 0.44325(12) 0.7996(3) 0.61278(9) 0.0413(6) Uani 1 1 d . . . . .
H15 H 0.404746 0.838404 0.605088 0.050 Uiso 1 1 calc R . . . .
C8 C 0.30927(13) 0.8383(3) 0.70248(10) 0.0469(7) Uani 1 1 d . . . . .
C10 C 0.45134(12) 0.7858(3) 0.66728(9) 0.0424(6) Uani 1 1 d . . . . .
C16 C 0.48649(12) 0.9063(3) 0.59977(10) 0.0444(7) Uani 1 1 d . . . . .
C2 C 0.39745(12) 0.7261(3) 0.69133(10) 0.0449(7) Uani 1 1 d . . . . .
C3 C 0.33743(12) 0.7621(3) 0.66991(10) 0.0436(6) Uani 1 1 d . . . . .
C13 C 0.41305(13) 0.5759(3) 0.69609(10) 0.0456(7) Uani 1 1 d . . . . .
C4 C 0.30843(13) 0.7286(3) 0.62814(10) 0.0493(7) Uani 1 1 d . . . . .
H4 H 0.325957 0.674751 0.606576 0.059 Uiso 1 1 calc R . . . .
C40 C 0.38464(13) 0.4761(3) 0.54055(10) 0.0470(7) Uani 1 1 d . . . . .
C1 C 0.39617(14) 0.7894(3) 0.74104(11) 0.0510(7) Uani 1 1 d . . . . .
C26 C 0.55381(12) 0.6722(3) 0.65800(11) 0.0507(7) Uani 1 1 d . . . . .
C21 C 0.49755(13) 1.0042(3) 0.63468(10) 0.0489(7) Uani 1 1 d . . . . .
C32 C 0.37133(14) 0.4753(3) 0.71004(11) 0.0542(8) Uani 1 1 d . . . . .
C11 C 0.50148(12) 0.6846(3) 0.68612(10) 0.0480(7) Uani 1 1 d . . . . .
H11 H 0.515652 0.717771 0.717290 0.058 Uiso 1 1 calc R . . . .
C12 C 0.46923(13) 0.5546(3) 0.69364(11) 0.0526(8) Uani 1 1 d . . . . .
H12 H 0.486549 0.468867 0.696290 0.063 Uiso 1 1 calc R . . . .
C17 C 0.51426(13) 0.9157(3) 0.55904(11) 0.0534(8) Uani 1 1 d . . . . .
H17 H 0.508189 0.849907 0.535655 0.064 Uiso 1 1 calc R . . . .
C20 C 0.53370(14) 1.1145(3) 0.62894(12) 0.0592(8) Uani 1 1 d . . . . .
H20 H 0.539887 1.180535 0.652245 0.071 Uiso 1 1 calc R . . . .
C5 C 0.25226(13) 0.7760(3) 0.61809(11) 0.0532(8) Uani 1 1 d . . . . .
C7 C 0.25298(13) 0.8827(3) 0.69348(12) 0.0561(8) Uani 1 1 d . . . . .
H7 H 0.234522 0.931358 0.715849 0.067 Uiso 1 1 calc R . . . .
C45 C 0.32640(14) 0.4540(3) 0.54057(13) 0.0604(9) Uani 1 1 d . . . . .
H45 H 0.300691 0.527102 0.538103 0.072 Uiso 1 1 calc R . . . .
C31 C 0.56215(14) 0.5603(4) 0.62948(11) 0.0604(8) Uani 1 1 d . . . . .
H31 H 0.535746 0.488631 0.628522 0.073 Uiso 1 1 calc R . . . .
C39 C 0.32871(16) 0.9246(4) 0.78558(12) 0.0665(9) Uani 1 1 d . . . . .
H39A H 0.331380 1.021581 0.780870 0.100 Uiso 1 1 calc GR . . . .
H39B H 0.354277 0.898189 0.812116 0.100 Uiso 1 1 calc GR . . . .
H39C H 0.289789 0.900986 0.791206 0.100 Uiso 1 1 calc GR . . . .
C6 C 0.22488(14) 0.8524(3) 0.65006(12) 0.0578(8) Uani 1 1 d . . . . .
H6 H 0.187492 0.883826 0.642531 0.069 Uiso 1 1 calc R . . . .
C18 C 0.55160(15) 1.0254(4) 0.55349(12) 0.0638(9) Uani 1 1 d . . . . .
H18 H 0.570822 1.031991 0.526316 0.077 Uiso 1 1 calc R . . . .
C41 C 0.42245(14) 0.3671(3) 0.54351(13) 0.0614(9) Uani 1 1 d . . . . .
H41 H 0.461892 0.381725 0.542749 0.074 Uiso 1 1 calc R . . . .
C27 C 0.59556(14) 0.7740(4) 0.66073(14) 0.0661(9) Uani 1 1 d . . . . .
H27 H 0.592305 0.847782 0.680873 0.079 Uiso 1 1 calc R . . . .
C19 C 0.56028(15) 1.1238(4) 0.58767(12) 0.0636(9) Uani 1 1 d . . . . .
H19 H 0.584393 1.197530 0.582928 0.076 Uiso 1 1 calc R . . . .
C44 C 0.30638(16) 0.3210(4) 0.54434(15) 0.0731(10) Uani 1 1 d . . . . .
H44 H 0.266869 0.305876 0.544298 0.088 Uiso 1 1 calc R . . . .
C42 C 0.40129(18) 0.2362(4) 0.54762(15) 0.0749(11) Uani 1 1 d . . . . .
H42 H 0.427003 0.163115 0.550123 0.090 Uiso 1 1 calc R . . . .
C43 C 0.34327(17) 0.2110(4) 0.54811(15) 0.0739(10) Uani 1 1 d . . . . .
C34 C 0.34626(18) 0.2420(4) 0.71240(17) 0.0812(12) Uani 1 1 d . . . . .
H34A H 0.330591 0.261178 0.742108 0.097 Uiso 1 1 calc R . . . .
H34B H 0.366177 0.154781 0.715170 0.097 Uiso 1 1 calc R . . . .
C30 C 0.60870(18) 0.5525(5) 0.60245(14) 0.0833(12) Uani 1 1 d . . . . .
H30 H 0.613152 0.477386 0.583126 0.100 Uiso 1 1 calc R . . . .
C28 C 0.64200(17) 0.7660(5) 0.63358(18) 0.0901(14) Uani 1 1 d . . . . .
H28 H 0.669400 0.835521 0.635109 0.108 Uiso 1 1 calc R . . . .
C29 C 0.6480(2) 0.6565(6) 0.60446(18) 0.1013(16) Uani 1 1 d . . . . .
H29 H 0.679057 0.653003 0.585958 0.122 Uiso 1 1 calc R . . . .
C46 C 0.3202(2) 0.0666(4) 0.5521(2) 0.123(2) Uani 1 1 d . . . . .
H46A H 0.278765 0.069066 0.550877 0.185 Uiso 1 1 calc GR . . . .
H46B H 0.335156 0.027126 0.581350 0.185 Uiso 1 1 calc GR . . . .
H46C H 0.331913 0.012121 0.526631 0.185 Uiso 1 1 calc GR . . . .
C35 C 0.2996(3) 0.2333(7) 0.6758(3) 0.184(4) Uani 1 1 d . . . . .
H35A H 0.314429 0.203103 0.647196 0.276 Uiso 1 1 calc GR . . . .
H35B H 0.282103 0.321793 0.671002 0.276 Uiso 1 1 calc GR . . . .
H35C H 0.271189 0.169326 0.684855 0.276 Uiso 1 1 calc GR . . . .
H22 H 0.4797(15) 0.633(3) 0.5887(11) 0.063(11) Uiso 1 1 d . . . . .


_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
S23 O25 1.426(2) . ?
S23 O24 1.429(2) . ?
S23 N22 1.633(2) . ?
S23 C40 1.761(3) . ?
S14 C10 1.841(3) . ?
S14 C21 1.758(3) . ?
Cl37 C5 1.737(3) . ?
O38 C1 1.221(4) . ?
N22 C15 1.468(4) . ?
N22 H22 0.87(3) . ?
N9 C8 1.399(4) . ?
N9 C1 1.355(4) . ?
N9 C39 1.453(4) . ?
O33 C32 1.317(4) . ?
O33 C34 1.443(4) . ?
O36 C32 1.196(4) . ?
C15 H15 0.9800 . ?
C15 C10 1.561(4) . ?
C15 C16 1.516(4) . ?
C8 C3 1.397(4) . ?
C8 C7 1.383(4) . ?
C10 C2 1.589(4) . ?
C10 C11 1.589(4) . ?
C16 C21 1.392(4) . ?
C16 C17 1.381(4) . ?
C2 C3 1.518(4) . ?
C2 C13 1.515(4) . ?
C2 C1 1.553(4) . ?
C3 C4 1.362(4) . ?
C13 C32 1.459(4) . ?
C13 C12 1.330(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(4) . ?
C40 C45 1.371(4) . ?
C40 C41 1.379(4) . ?
C26 C11 1.517(4) . ?
C26 C31 1.388(5) . ?
C26 C27 1.387(4) . ?
C21 C20 1.385(4) . ?
C11 H11 0.9800 . ?
C11 C12 1.499(4) . ?
C12 H12 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.397(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.380(5) . ?
C5 C6 1.377(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.387(5) . ?
C45 H45 0.9300 . ?
C45 C44 1.388(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.383(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C6 H6 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.374(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.379(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(6) . ?
C19 H19 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.374(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.372(5) . ?
C43 C46 1.518(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.447(7) . ?
C30 H30 0.9300 . ?
C30 C29 1.364(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.370(7) . ?
C29 H29 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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
O25 S23 O24 119.17(14) . . ?
O25 S23 N22 107.43(13) . . ?
O25 S23 C40 109.91(13) . . ?
O24 S23 N22 109.80(14) . . ?
O24 S23 C40 106.62(14) . . ?
N22 S23 C40 102.69(13) . . ?
C21 S14 C10 92.33(13) . . ?
S23 N22 H22 109(2) . . ?
C15 N22 S23 123.22(19) . . ?
C15 N22 H22 113(2) . . ?
C8 N9 C39 124.8(3) . . ?
C1 N9 C8 111.1(2) . . ?
C1 N9 C39 124.1(3) . . ?
C32 O33 C34 117.0(3) . . ?
N22 C15 H15 106.9 . . ?
N22 C15 C10 114.1(2) . . ?
N22 C15 C16 115.5(2) . . ?
C10 C15 H15 106.9 . . ?
C16 C15 H15 106.9 . . ?
C16 C15 C10 106.1(2) . . ?
C3 C8 N9 110.2(3) . . ?
C7 C8 N9 127.6(3) . . ?
C7 C8 C3 122.1(3) . . ?
C15 C10 S14 102.52(18) . . ?
C15 C10 C2 115.5(2) . . ?
C15 C10 C11 114.7(2) . . ?
C2 C10 S14 110.00(19) . . ?
C11 C10 S14 112.59(19) . . ?
C11 C10 C2 101.9(2) . . ?
C21 C16 C15 112.6(2) . . ?
C17 C16 C15 128.2(3) . . ?
C17 C16 C21 119.2(3) . . ?
C3 C2 C10 118.1(2) . . ?
C3 C2 C1 101.0(2) . . ?
C13 C2 C10 101.7(2) . . ?
C13 C2 C3 117.8(2) . . ?
C13 C2 C1 109.0(2) . . ?
C1 C2 C10 109.0(2) . . ?
C8 C3 C2 108.6(2) . . ?
C4 C3 C8 119.2(3) . . ?
C4 C3 C2 132.1(3) . . ?
C32 C13 C2 121.2(3) . . ?
C12 C13 C2 112.0(3) . . ?
C12 C13 C32 125.9(3) . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
C45 C40 S23 120.6(2) . . ?
C45 C40 C41 120.2(3) . . ?
C41 C40 S23 119.2(2) . . ?
O38 C1 N9 125.2(3) . . ?
O38 C1 C2 125.8(3) . . ?
N9 C1 C2 109.0(2) . . ?
C31 C26 C11 122.1(3) . . ?
C27 C26 C11 120.1(3) . . ?
C27 C26 C31 117.9(3) . . ?
C16 C21 S14 112.4(2) . . ?
C20 C21 S14 125.6(2) . . ?
C20 C21 C16 121.9(3) . . ?
O33 C32 C13 113.3(3) . . ?
O36 C32 O33 123.0(3) . . ?
O36 C32 C13 123.7(3) . . ?
C10 C11 H11 106.5 . . ?
C26 C11 C10 117.9(2) . . ?
C26 C11 H11 106.5 . . ?
C12 C11 C10 102.4(2) . . ?
C12 C11 C26 116.2(3) . . ?
C12 C11 H11 106.5 . . ?
C13 C12 C11 112.3(3) . . ?
C13 C12 H12 123.8 . . ?
C11 C12 H12 123.8 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
C21 C20 H20 121.0 . . ?
C19 C20 C21 118.1(3) . . ?
C19 C20 H20 121.0 . . ?
C4 C5 Cl37 119.8(3) . . ?
C6 C5 Cl37 118.9(2) . . ?
C6 C5 C4 121.3(3) . . ?
C8 C7 H7 121.0 . . ?
C8 C7 C6 117.9(3) . . ?
C6 C7 H7 121.0 . . ?
C40 C45 H45 120.5 . . ?
C40 C45 C44 119.0(3) . . ?
C44 C45 H45 120.5 . . ?
C26 C31 H31 119.1 . . ?
C30 C31 C26 121.7(4) . . ?
C30 C31 H31 119.1 . . ?
N9 C39 H39A 109.5 . . ?
N9 C39 H39B 109.5 . . ?
N9 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.5(3) . . ?
C42 C41 H41 120.3 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 120.9(3) . . ?
C18 C19 H19 119.5 . . ?
C45 C44 H44 119.1 . . ?
C43 C44 C45 121.9(3) . . ?
C43 C44 H44 119.1 . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.7(3) . . ?
C43 C42 H42 119.2 . . ?
C44 C43 C46 120.7(4) . . ?
C42 C43 C44 117.8(3) . . ?
C42 C43 C46 121.5(4) . . ?
O33 C34 H34A 109.4 . . ?
O33 C34 H34B 109.4 . . ?
O33 C34 C35 111.2(4) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C31 C30 H30 120.4 . . ?
C29 C30 C31 119.2(4) . . ?
C29 C30 H30 120.4 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
S23 N22 C15 C10 152.7(2) . . . . ?
S23 N22 C15 C16 -83.9(3) . . . . ?
S23 C40 C45 C44 180.0(3) . . . . ?
S23 C40 C41 C42 179.5(3) . . . . ?
S14 C10 C2 C3 80.9(3) . . . . ?
S14 C10 C2 C13 -148.48(19) . . . . ?
S14 C10 C2 C1 -33.4(3) . . . . ?
S14 C10 C11 C26 -84.8(3) . . . . ?
S14 C10 C11 C12 146.4(2) . . . . ?
S14 C21 C20 C19 173.5(3) . . . . ?
Cl37 C5 C6 C7 -179.8(3) . . . . ?
O25 S23 N22 C15 -23.8(3) . . . . ?
O25 S23 C40 C45 -2.9(3) . . . . ?
O25 S23 C40 C41 176.1(2) . . . . ?
O24 S23 N22 C15 107.2(3) . . . . ?
O24 S23 C40 C45 -133.3(3) . . . . ?
O24 S23 C40 C41 45.7(3) . . . . ?
N22 S23 C40 C45 111.2(3) . . . . ?
N22 S23 C40 C41 -69.8(3) . . . . ?
N22 C15 C10 S14 166.3(2) . . . . ?
N22 C15 C10 C2 -74.1(3) . . . . ?
N22 C15 C10 C11 44.0(3) . . . . ?
N22 C15 C16 C21 -158.1(2) . . . . ?
N22 C15 C16 C17 22.1(4) . . . . ?
N9 C8 C3 C2 -1.3(3) . . . . ?
N9 C8 C3 C4 175.9(3) . . . . ?
N9 C8 C7 C6 -177.9(3) . . . . ?
C15 C10 C2 C3 -34.4(3) . . . . ?
C15 C10 C2 C13 96.1(3) . . . . ?
C15 C10 C2 C1 -148.8(2) . . . . ?
C15 C10 C11 C26 31.9(4) . . . . ?
C15 C10 C11 C12 -96.9(3) . . . . ?
C15 C16 C21 S14 7.3(3) . . . . ?
C15 C16 C21 C20 -176.9(3) . . . . ?
C15 C16 C17 C18 178.1(3) . . . . ?
C8 N9 C1 O38 -179.0(3) . . . . ?
C8 N9 C1 C2 2.0(3) . . . . ?
C8 C3 C4 C5 2.7(4) . . . . ?
C8 C7 C6 C5 2.4(5) . . . . ?
C10 S14 C21 C16 14.7(2) . . . . ?
C10 S14 C21 C20 -160.9(3) . . . . ?
C10 C15 C16 C21 -30.6(3) . . . . ?
C10 C15 C16 C17 149.6(3) . . . . ?
C10 C2 C3 C8 -116.4(3) . . . . ?
C10 C2 C3 C4 66.9(4) . . . . ?
C10 C2 C13 C32 -170.3(3) . . . . ?
C10 C2 C13 C12 19.7(3) . . . . ?
C10 C2 C1 O38 -56.6(4) . . . . ?
C10 C2 C1 N9 122.5(3) . . . . ?
C10 C11 C12 C13 -18.4(3) . . . . ?
C16 C15 C10 S14 38.0(2) . . . . ?
C16 C15 C10 C2 157.6(2) . . . . ?
C16 C15 C10 C11 -84.3(3) . . . . ?
C16 C21 C20 C19 -1.7(5) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
C2 C10 C11 C26 157.4(3) . . . . ?
C2 C10 C11 C12 28.6(3) . . . . ?
C2 C3 C4 C5 179.1(3) . . . . ?
C2 C13 C32 O33 165.6(3) . . . . ?
C2 C13 C32 O36 -15.7(5) . . . . ?
C2 C13 C12 C11 -0.9(4) . . . . ?
C3 C8 C7 C6 -1.6(5) . . . . ?
C3 C2 C13 C32 -39.5(4) . . . . ?
C3 C2 C13 C12 150.5(3) . . . . ?
C3 C2 C1 O38 178.4(3) . . . . ?
C3 C2 C1 N9 -2.6(3) . . . . ?
C3 C4 C5 Cl37 177.2(2) . . . . ?
C3 C4 C5 C6 -2.0(5) . . . . ?
C13 C2 C3 C8 120.8(3) . . . . ?
C13 C2 C3 C4 -55.9(4) . . . . ?
C13 C2 C1 O38 53.7(4) . . . . ?
C13 C2 C1 N9 -127.2(3) . . . . ?
C4 C5 C6 C7 -0.6(5) . . . . ?
C40 S23 N22 C15 -139.7(2) . . . . ?
C40 C45 C44 C43 0.1(6) . . . . ?
C40 C41 C42 C43 1.0(6) . . . . ?
C1 N9 C8 C3 -0.5(3) . . . . ?
C1 N9 C8 C7 176.1(3) . . . . ?
C1 C2 C3 C8 2.2(3) . . . . ?
C1 C2 C3 C4 -174.4(3) . . . . ?
C1 C2 C13 C32 74.7(3) . . . . ?
C1 C2 C13 C12 -95.3(3) . . . . ?
C26 C11 C12 C13 -148.3(3) . . . . ?
C26 C31 C30 C29 1.2(6) . . . . ?
C26 C27 C28 C29 -1.3(6) . . . . ?
C21 S14 C10 C15 -30.3(2) . . . . ?
C21 S14 C10 C2 -153.66(19) . . . . ?
C21 S14 C10 C11 93.4(2) . . . . ?
C21 C16 C17 C18 -1.7(5) . . . . ?
C21 C20 C19 C18 -0.7(5) . . . . ?
C32 O33 C34 C35 77.0(6) . . . . ?
C32 C13 C12 C11 -170.3(3) . . . . ?
C11 C10 C2 C3 -159.4(2) . . . . ?
C11 C10 C2 C13 -28.8(3) . . . . ?
C11 C10 C2 C1 86.2(3) . . . . ?
C11 C26 C31 C30 177.2(3) . . . . ?
C11 C26 C27 C28 -177.2(3) . . . . ?
C12 C13 C32 O33 -25.9(5) . . . . ?
C12 C13 C32 O36 152.8(4) . . . . ?
C17 C16 C21 S14 -172.9(2) . . . . ?
C17 C16 C21 C20 3.0(5) . . . . ?
C17 C18 C19 C20 1.9(5) . . . . ?
C7 C8 C3 C2 -178.1(3) . . . . ?
C7 C8 C3 C4 -0.9(5) . . . . ?
C45 C40 C41 C42 -1.5(5) . . . . ?
C45 C44 C43 C42 -0.6(6) . . . . ?
C45 C44 C43 C46 -179.9(4) . . . . ?
C31 C26 C11 C10 -103.7(3) . . . . ?
C31 C26 C11 C12 18.3(4) . . . . ?
C31 C26 C27 C28 3.6(5) . . . . ?
C31 C30 C29 C28 1.2(7) . . . . ?
C39 N9 C8 C3 -178.6(3) . . . . ?
C39 N9 C8 C7 -2.0(5) . . . . ?
C39 N9 C1 O38 -0.8(5) . . . . ?
C39 N9 C1 C2 -179.9(3) . . . . ?
C41 C40 C45 C44 1.0(5) . . . . ?
C41 C42 C43 C44 0.0(6) . . . . ?
C41 C42 C43 C46 179.3(4) . . . . ?
C27 C26 C11 C10 77.1(4) . . . . ?
C27 C26 C11 C12 -160.9(3) . . . . ?
C27 C26 C31 C30 -3.5(5) . . . . ?
C27 C28 C29 C30 -1.1(7) . . . . ?
C34 O33 C32 O36 5.2(5) . . . . ?
C34 O33 C32 C13 -176.1(3) . . . . ?

_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 4.265
_oxdiff_exptl_absorpt_empirical_full_min 0.604
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2092579'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;Tianjin university of technology
China
;
_audit_update_record             
;
2021-06-27 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_audit_creation_date             2019-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H29 Cl N2 O5 S2'
_chemical_formula_sum            'C36 H29 Cl N2 O5 S2'
_chemical_formula_weight         669.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.0939(16)
_cell_length_b                   30.322(4)
_cell_length_c                   11.9757(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.920(13)
_cell_angle_gamma                90
_cell_volume                     3298.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1961
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.7100
_cell_measurement_theta_min      2.9480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_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  0.0836
_diffrn_reflns_av_unetI/netI     0.1346
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            12204
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.015
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 -21.00   1.00   40.50    --   30.00  54.00-150.00   51
  2  ω    -66.00 116.00   1.00   40.50    --   30.00  54.00  30.00  182
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0253956000
_diffrn_orient_matrix_UB_12      -0.0160965000
_diffrn_orient_matrix_UB_13      -0.0374915000
_diffrn_orient_matrix_UB_21      -0.0396048000
_diffrn_orient_matrix_UB_22      0.0105772000
_diffrn_orient_matrix_UB_23      -0.0449853000
_diffrn_orient_matrix_UB_31      0.0623339000
_diffrn_orient_matrix_UB_32      0.0132517000
_diffrn_orient_matrix_UB_33      -0.0095767000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2863
_reflns_number_total             5805
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      0.983
_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)+(0.0482P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1634
_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:
 C00F(H00F)
2.b Secondary CH2 refined with riding coordinates:
 C017(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00N(H00N), C00P(H00P), C00R(H00R), C00S(H00S), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016)
2.d Idealised Me refined as rotating group:
 C018(H01C,H01D,H01E), C019(H01F,H01G,H01H), C01A(H01I,H01J,H01K)
;
_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 0.26673(13) 0.37070(4) 0.46714(11) 0.0499(4) Uani 1 1 d . . . . .
S02 S 0.77441(15) 0.43161(4) 0.37092(11) 0.0532(4) Uani 1 1 d . . . . .
Cl03 Cl 0.87903(16) 0.40491(5) 1.01783(13) 0.0814(5) Uani 1 1 d . . . . .
O004 O 0.4554(3) 0.28083(9) 0.5612(3) 0.0518(9) Uani 1 1 d . . . . .
O005 O 0.6708(4) 0.45507(10) 0.2991(3) 0.0684(11) Uani 1 1 d . . . . .
O006 O 0.8128(4) 0.26565(12) 0.6571(3) 0.0726(11) Uani 1 1 d . . . . .
N007 N 0.5189(4) 0.28029(11) 0.7496(3) 0.0421(10) Uani 1 1 d . . . . .
N008 N 0.6866(4) 0.38608(11) 0.4125(3) 0.0414(10) Uani 1 1 d . . . . .
O009 O 0.9116(4) 0.41665(11) 0.3304(3) 0.0730(11) Uani 1 1 d . . . . .
O00A O 0.9722(4) 0.29815(12) 0.5501(4) 0.0855(13) Uani 1 1 d . . . . .
C00B C 0.6084(5) 0.30552(14) 0.8246(4) 0.0412(12) Uani 1 1 d . . . . .
C00C C 0.7427(5) 0.33290(13) 0.5678(4) 0.0357(11) Uani 1 1 d . . . . .
C00D C 0.6696(5) 0.34032(13) 0.7670(4) 0.0378(11) Uani 1 1 d . . . . .
C00E C 0.8451(5) 0.29539(16) 0.5979(4) 0.0458(12) Uani 1 1 d . . . . .
C00F C 0.5219(5) 0.38131(13) 0.6164(4) 0.0368(11) Uani 1 1 d . . . . .
H00F H 0.593166 0.405550 0.616195 0.044 Uiso 1 1 calc R . . . .
C00G C 0.4161(5) 0.39362(14) 0.7052(4) 0.0400(11) Uani 1 1 d . . . . .
C00H C 0.5195(5) 0.29665(14) 0.6439(4) 0.0398(12) Uani 1 1 d . . . . .
C00I C 0.2955(5) 0.36959(13) 0.3258(4) 0.0449(12) Uani 1 1 d . . . . .
C00J C 0.8066(5) 0.46057(14) 0.4954(4) 0.0466(13) Uani 1 1 d . . . . .
C00K C 0.6168(5) 0.33860(13) 0.6461(4) 0.0367(11) Uani 1 1 d . . . . .
C00L C 0.5301(5) 0.38300(13) 0.4075(4) 0.0380(11) Uani 1 1 d . . . . .
C00M C 0.7573(5) 0.37089(15) 0.8250(4) 0.0442(12) Uani 1 1 d . . . . .
H00M H 0.799226 0.394466 0.788430 0.053 Uiso 1 1 calc R . . . .
C00N C 0.7728(5) 0.35524(14) 0.4744(4) 0.0406(11) Uani 1 1 d . . . . .
H00N H 0.864455 0.349381 0.446609 0.049 Uiso 1 1 calc R . . . .
C00O C 0.4533(5) 0.37989(13) 0.4993(4) 0.0399(12) Uani 1 1 d . . . . .
C00P C 0.6362(6) 0.29894(16) 0.9370(4) 0.0536(14) Uani 1 1 d . . . . .
H00P H 0.596934 0.274898 0.973350 0.064 Uiso 1 1 calc R . . . .
C00Q C 0.4437(5) 0.37733(13) 0.3026(4) 0.0419(12) Uani 1 1 d . . . . .
C00R C 0.4343(6) 0.43349(16) 0.7614(4) 0.0561(14) Uani 1 1 d . . . . .
H00R H 0.512704 0.451617 0.744764 0.067 Uiso 1 1 calc R . . . .
C00S C 0.9264(6) 0.45081(16) 0.5673(5) 0.0602(15) Uani 1 1 d . . . . .
H00S H 0.996502 0.430645 0.545584 0.072 Uiso 1 1 calc R . . . .
C00T C 0.7804(5) 0.36511(17) 0.9394(4) 0.0494(13) Uani 1 1 d . . . . .
C00U C 0.4874(6) 0.37681(15) 0.1926(4) 0.0530(13) Uani 1 1 d . . . . .
H00U H 0.584822 0.382263 0.176991 0.064 Uiso 1 1 calc R . . . .
C00V C 0.2976(6) 0.36770(16) 0.7319(4) 0.0534(13) Uani 1 1 d . . . . .
H00V H 0.281839 0.340929 0.695305 0.064 Uiso 1 1 calc R . . . .
C00W C 0.7061(6) 0.49199(16) 0.5275(5) 0.0606(15) Uani 1 1 d . . . . .
H00W H 0.627842 0.500083 0.478813 0.073 Uiso 1 1 calc R . . . .
C00X C 0.7249(6) 0.32936(18) 0.9944(4) 0.0605(15) Uani 1 1 d . . . . .
H00X H 0.747039 0.325632 1.070437 0.073 Uiso 1 1 calc R . . . .
C00Y C 0.1921(6) 0.36088(15) 0.2375(5) 0.0567(14) Uani 1 1 d . . . . .
H00Y H 0.093957 0.355578 0.251420 0.068 Uiso 1 1 calc R . . . .
C00Z C 0.8377(8) 0.50008(17) 0.7049(5) 0.0704(17) Uani 1 1 d . . . . .
C010 C 0.3841(7) 0.36813(16) 0.1080(4) 0.0650(16) Uani 1 1 d . . . . .
H010 H 0.412131 0.367465 0.034371 0.078 Uiso 1 1 calc R . . . .
C011 C 0.3394(7) 0.44705(19) 0.8412(5) 0.0702(17) Uani 1 1 d . . . . .
H011 H 0.354300 0.473884 0.877612 0.084 Uiso 1 1 calc R . . . .
C012 C 0.2383(7) 0.36033(16) 0.1310(5) 0.0650(16) Uani 1 1 d . . . . .
H012 H 0.170260 0.354585 0.072188 0.078 Uiso 1 1 calc R . . . .
C013 C 0.7222(7) 0.51087(17) 0.6301(6) 0.0696(17) Uani 1 1 d . . . . .
H013 H 0.653606 0.531692 0.650856 0.084 Uiso 1 1 calc R . . . .
C014 C 0.2005(6) 0.3811(2) 0.8131(5) 0.0620(15) Uani 1 1 d . . . . .
H014 H 0.121672 0.363273 0.830822 0.074 Uiso 1 1 calc R . . . .
C015 C 0.9423(7) 0.47046(18) 0.6692(6) 0.0727(18) Uani 1 1 d . . . . .
H015 H 1.024442 0.463993 0.715847 0.087 Uiso 1 1 calc R . . . .
C016 C 0.2241(7) 0.4209(2) 0.8660(5) 0.0726(18) Uani 1 1 d . . . . .
H016 H 0.160164 0.430035 0.919552 0.087 Uiso 1 1 calc R . . . .
C017 C 1.0700(6) 0.2594(2) 0.5550(6) 0.093(2) Uani 1 1 d . . . . .
H01A H 1.029251 0.236831 0.601783 0.111 Uiso 1 1 calc R . . . .
H01B H 1.165866 0.267699 0.587641 0.111 Uiso 1 1 calc R . . . .
C018 C 0.4530(7) 0.23780(16) 0.7769(5) 0.0810(19) Uani 1 1 d . . . . .
H01C H 0.529054 0.217762 0.802798 0.122 Uiso 1 1 calc GR . . . .
H01D H 0.402396 0.225878 0.711369 0.122 Uiso 1 1 calc GR . . . .
H01E H 0.384530 0.241918 0.834383 0.122 Uiso 1 1 calc GR . . . .
C019 C 0.8518(9) 0.51969(19) 0.8212(5) 0.111(3) Uani 1 1 d . . . . .
H01F H 0.764436 0.536153 0.835166 0.166 Uiso 1 1 calc GR . . . .
H01G H 0.935671 0.538913 0.826841 0.166 Uiso 1 1 calc GR . . . .
H01H H 0.864070 0.496430 0.875225 0.166 Uiso 1 1 calc GR . . . .
C01A C 1.0859(9) 0.2419(2) 0.4412(7) 0.128(3) Uani 1 1 d . . . . .
H01I H 1.110833 0.265477 0.392232 0.191 Uiso 1 1 calc GR . . . .
H01J H 0.994711 0.228723 0.414579 0.191 Uiso 1 1 calc GR . . . .
H01K H 1.162410 0.220045 0.442948 0.191 Uiso 1 1 calc GR . . . .


_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 C00I 1.726(5) . ?
S01 C00O 1.743(4) . ?
S02 O005 1.432(3) . ?
S02 N008 1.683(4) . ?
S02 O009 1.435(4) . ?
S02 C00J 1.742(5) . ?
Cl03 C00T 1.748(5) . ?
O004 C00H 1.221(5) . ?
O006 C00E 1.193(5) . ?
N007 C00B 1.407(5) . ?
N007 C00H 1.359(5) . ?
N007 C018 1.465(5) . ?
N008 C00L 1.425(5) . ?
N008 C00N 1.406(5) . ?
O00A C00E 1.318(5) . ?
O00A C017 1.473(6) . ?
C00B C00D 1.392(6) . ?
C00B C00P 1.372(6) . ?
C00C C00E 1.502(6) . ?
C00C C00K 1.527(6) . ?
C00C C00N 1.348(6) . ?
C00D C00K 1.503(6) . ?
C00D C00M 1.386(6) . ?
C00F H00F 0.9800 . ?
C00F C00G 1.516(6) . ?
C00F C00K 1.586(5) . ?
C00F C00O 1.507(6) . ?
C00G C00R 1.389(6) . ?
C00G C00V 1.384(6) . ?
C00H C00K 1.549(6) . ?
C00I C00Q 1.410(6) . ?
C00I C00Y 1.404(6) . ?
C00J C00S 1.386(6) . ?
C00J C00W 1.388(6) . ?
C00L C00O 1.335(6) . ?
C00L C00Q 1.457(6) . ?
C00M H00M 0.9300 . ?
C00M C00T 1.387(6) . ?
C00N H00N 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00X 1.384(6) . ?
C00Q C00U 1.395(6) . ?
C00R H00R 0.9300 . ?
C00R C011 1.382(7) . ?
C00S H00S 0.9300 . ?
C00S C015 1.360(7) . ?
C00T C00X 1.378(7) . ?
C00U H00U 0.9300 . ?
C00U C010 1.372(6) . ?
C00V H00V 0.9300 . ?
C00V C014 1.407(7) . ?
C00W H00W 0.9300 . ?
C00W C013 1.357(7) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C012 1.363(7) . ?
C00Z C013 1.385(7) . ?
C00Z C015 1.391(8) . ?
C00Z C019 1.513(7) . ?
C010 H010 0.9300 . ?
C010 C012 1.389(7) . ?
C011 H011 0.9300 . ?
C011 C016 1.360(7) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C016 1.374(7) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C017 H01A 0.9700 . ?
C017 H01B 0.9700 . ?
C017 C01A 1.476(8) . ?
C018 H01C 0.9600 . ?
C018 H01D 0.9600 . ?
C018 H01E 0.9600 . ?
C019 H01F 0.9600 . ?
C019 H01G 0.9600 . ?
C019 H01H 0.9600 . ?
C01A H01I 0.9600 . ?
C01A H01J 0.9600 . ?
C01A H01K 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
C00I S01 C00O 91.4(2) . . ?
O005 S02 N008 106.14(19) . . ?
O005 S02 O009 120.7(2) . . ?
O005 S02 C00J 109.9(2) . . ?
N008 S02 C00J 102.8(2) . . ?
O009 S02 N008 105.9(2) . . ?
O009 S02 C00J 109.7(2) . . ?
C00B N007 C018 124.4(4) . . ?
C00H N007 C00B 111.5(4) . . ?
C00H N007 C018 123.4(4) . . ?
C00L N008 S02 122.0(3) . . ?
C00N N008 S02 116.2(3) . . ?
C00N N008 C00L 120.5(3) . . ?
C00E O00A C017 118.2(4) . . ?
C00D C00B N007 109.2(4) . . ?
C00P C00B N007 128.3(4) . . ?
C00P C00B C00D 122.5(4) . . ?
C00E C00C C00K 114.4(4) . . ?
C00N C00C C00E 115.5(4) . . ?
C00N C00C C00K 130.0(4) . . ?
C00B C00D C00K 109.5(4) . . ?
C00M C00D C00B 119.5(4) . . ?
C00M C00D C00K 130.8(4) . . ?
O006 C00E O00A 123.7(4) . . ?
O006 C00E C00C 123.1(5) . . ?
O00A C00E C00C 113.2(4) . . ?
C00G C00F H00F 105.1 . . ?
C00G C00F C00K 113.7(3) . . ?
C00K C00F H00F 105.1 . . ?
C00O C00F H00F 105.1 . . ?
C00O C00F C00G 114.4(3) . . ?
C00O C00F C00K 112.3(3) . . ?
C00R C00G C00F 119.3(4) . . ?
C00V C00G C00F 123.5(4) . . ?
C00V C00G C00R 117.2(5) . . ?
O004 C00H N007 125.9(4) . . ?
O004 C00H C00K 125.8(4) . . ?
N007 C00H C00K 108.3(4) . . ?
C00Q C00I S01 112.6(3) . . ?
C00Y C00I S01 127.8(4) . . ?
C00Y C00I C00Q 119.6(5) . . ?
C00S C00J S02 121.1(4) . . ?
C00S C00J C00W 118.8(5) . . ?
C00W C00J S02 119.9(4) . . ?
C00C C00K C00F 111.8(3) . . ?
C00C C00K C00H 110.0(3) . . ?
C00D C00K C00C 112.5(3) . . ?
C00D C00K C00F 109.3(3) . . ?
C00D C00K C00H 101.5(3) . . ?
C00H C00K C00F 111.3(3) . . ?
N008 C00L C00Q 122.5(4) . . ?
C00O C00L N008 122.2(4) . . ?
C00O C00L C00Q 114.8(4) . . ?
C00D C00M H00M 121.1 . . ?
C00D C00M C00T 117.7(4) . . ?
C00T C00M H00M 121.1 . . ?
N008 C00N H00N 115.1 . . ?
C00C C00N N008 129.8(4) . . ?
C00C C00N H00N 115.1 . . ?
C00F C00O S01 124.2(4) . . ?
C00L C00O S01 111.9(4) . . ?
C00L C00O C00F 123.8(4) . . ?
C00B C00P H00P 121.2 . . ?
C00B C00P C00X 117.7(5) . . ?
C00X C00P H00P 121.2 . . ?
C00I C00Q C00L 109.2(4) . . ?
C00U C00Q C00I 120.3(4) . . ?
C00U C00Q C00L 130.4(5) . . ?
C00G C00R H00R 119.0 . . ?
C011 C00R C00G 122.1(5) . . ?
C011 C00R H00R 119.0 . . ?
C00J C00S H00S 119.7 . . ?
C015 C00S C00J 120.6(5) . . ?
C015 C00S H00S 119.7 . . ?
C00M C00T Cl03 119.4(4) . . ?
C00X C00T Cl03 118.5(4) . . ?
C00X C00T C00M 122.1(5) . . ?
C00Q C00U H00U 120.5 . . ?
C010 C00U C00Q 118.9(5) . . ?
C010 C00U H00U 120.5 . . ?
C00G C00V H00V 119.3 . . ?
C00G C00V C014 121.3(5) . . ?
C014 C00V H00V 119.3 . . ?
C00J C00W H00W 120.0 . . ?
C013 C00W C00J 119.9(5) . . ?
C013 C00W H00W 120.0 . . ?
C00P C00X H00X 119.8 . . ?
C00T C00X C00P 120.4(5) . . ?
C00T C00X H00X 119.8 . . ?
C00I C00Y H00Y 120.6 . . ?
C012 C00Y C00I 118.7(5) . . ?
C012 C00Y H00Y 120.6 . . ?
C013 C00Z C015 117.5(6) . . ?
C013 C00Z C019 121.9(6) . . ?
C015 C00Z C019 120.6(6) . . ?
C00U C010 H010 119.7 . . ?
C00U C010 C012 120.7(5) . . ?
C012 C010 H010 119.7 . . ?
C00R C011 H011 120.2 . . ?
C016 C011 C00R 119.5(6) . . ?
C016 C011 H011 120.2 . . ?
C00Y C012 C010 121.8(5) . . ?
C00Y C012 H012 119.1 . . ?
C010 C012 H012 119.1 . . ?
C00W C013 C00Z 122.0(6) . . ?
C00W C013 H013 119.0 . . ?
C00Z C013 H013 119.0 . . ?
C00V C014 H014 120.6 . . ?
C016 C014 C00V 118.9(5) . . ?
C016 C014 H014 120.6 . . ?
C00S C015 C00Z 121.0(6) . . ?
C00S C015 H015 119.5 . . ?
C00Z C015 H015 119.5 . . ?
C011 C016 C014 121.1(6) . . ?
C011 C016 H016 119.5 . . ?
C014 C016 H016 119.5 . . ?
O00A C017 H01A 109.7 . . ?
O00A C017 H01B 109.7 . . ?
O00A C017 C01A 109.7(6) . . ?
H01A C017 H01B 108.2 . . ?
C01A C017 H01A 109.7 . . ?
C01A C017 H01B 109.7 . . ?
N007 C018 H01C 109.5 . . ?
N007 C018 H01D 109.5 . . ?
N007 C018 H01E 109.5 . . ?
H01C C018 H01D 109.5 . . ?
H01C C018 H01E 109.5 . . ?
H01D C018 H01E 109.5 . . ?
C00Z C019 H01F 109.5 . . ?
C00Z C019 H01G 109.5 . . ?
C00Z C019 H01H 109.5 . . ?
H01F C019 H01G 109.5 . . ?
H01F C019 H01H 109.5 . . ?
H01G C019 H01H 109.5 . . ?
C017 C01A H01I 109.5 . . ?
C017 C01A H01J 109.5 . . ?
C017 C01A H01K 109.5 . . ?
H01I C01A H01J 109.5 . . ?
H01I C01A H01K 109.5 . . ?
H01J C01A H01K 109.5 . . ?

_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 1.348
_oxdiff_exptl_absorpt_empirical_full_min 0.686
####################################################################### 
# 
# 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_exp_245_sq
_database_code_depnum_ccdc_archive 'CCDC 2092581'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;Tianjin university of technology
China
;
_audit_update_record             
;
2021-06-27 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_audit_creation_date             2020-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H29 Cl N2 O7 S2'
_chemical_formula_sum            'C36 H29 Cl N2 O7 S2'
_chemical_formula_weight         701.18
_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'
Cl Cl 0.3639 0.7018 '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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8359(2)
_cell_length_b                   11.1243(3)
_cell_length_c                   17.4373(4)
_cell_angle_alpha                86.651(2)
_cell_angle_beta                 78.773(2)
_cell_angle_gamma                67.019(2)
_cell_volume                     1897.71(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11866
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.2520
_cell_measurement_theta_min      2.6050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.309
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_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  0.0589
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19436
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.812
_diffrn_reflns_theta_min         2.584
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.957
_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  83.00   0.50    0.50    --   40.70  79.00 121.00   96
  2  ω     88.00 129.00   0.50    0.50    --   40.70  79.00 121.00   82
  3  ω      5.00  31.00   0.50    0.50    --   93.40 -79.00  -2.00   52
  4  ω     70.00 183.00   0.50    0.50    --   93.40  79.00 121.00  226
  5  ω     12.00  39.00   0.50    0.50    --   40.70 -77.00  30.00   54
  6  ω    -48.00  13.00   0.50    0.50    --   40.70 -54.00-150.00  122
  7  ω    -46.00  65.00   0.50    0.50    --   40.70 -65.00  60.00  222
  8  ω    -26.00  -1.00   0.50    0.50    --   40.70 -65.00-120.00   50
  9  ω      8.00  73.00   0.50    0.50    --   40.70  54.00-120.00  130
 10  ω     34.00  68.00   0.50    0.50    --   40.70 -82.00-150.00   68
 11  ω    -42.00  63.00   0.50    0.50    --   40.70 -82.00 -30.00  210
 12  ω    -43.00 -18.00   0.50    0.50    --   40.70 -82.00  30.00   50
 13  ω     36.00  61.00   0.50    0.50    --   40.70 -43.00  30.00   50
 14  ω      7.00  37.00   0.50    0.50    --   40.70 -65.00-120.00   60
 15  ω     38.00  67.00   0.50    0.50    --   40.70 -82.00  90.00   58
 16  ω     82.00 120.00   0.50    0.50    --   40.70  54.00-120.00   76
 17  ω     21.00  46.00   0.50    0.50    --   40.70 -43.00 -90.00   50
 18  ω    -46.00  -1.00   0.50    0.50    --   40.70 -43.00 -90.00   90
 19  ω     28.00  54.00   0.50    0.50    --   40.70 -79.00  -2.00   52
 20  ω    -44.00  12.00   0.50    0.50    --   40.70 -79.00  -2.00  112
 21  ω      4.00  29.00   0.50    0.50    --   40.70 -82.00-150.00   50
 22  ω     -5.00  66.00   0.50    0.50    --   40.70 -82.00  30.00  142
 23  ω    -14.00  68.00   0.50    0.50    --   40.70 -82.00-180.00  164
 24  ω    -46.00 -21.00   0.50    0.50    --   40.70 -82.00-150.00   50
 25  ω     46.00  71.00   0.50    0.50    --   40.70 -54.00-150.00   50
 26  ω      4.00 120.00   0.50    0.50    --   93.40 -82.00-180.00  232
 27  ω     48.00  99.00   0.50    0.50    --   93.40 -82.00  60.00  102
 28  ω    106.00 183.00   0.50    0.50    --   93.40  42.00   0.00  154
 29  ω      6.00 121.00   0.50    0.50    --   93.40 -82.00 -60.00  230
 30  ω      4.00  92.00   0.50    0.50    --   93.40 -50.00  30.00  176
 31  ω     70.00  96.00   0.50    0.50    --   93.40  42.00   0.00   52
 32  ω      9.00  95.00   0.50    0.50    --   93.40 -68.00-180.00  172
 33  ω      4.00 118.00   0.50    0.50    --   93.40 -82.00 150.00  228
 34  ω     78.00 104.00   0.50    0.50    --   93.40 -82.00-120.00   52
 35  ω    110.00 136.00   0.50    0.50    --   93.40  68.00  60.00   52
 36  ω     76.00 102.00   0.50    0.50    --   93.40 -82.00  30.00   52
 37  ω     29.00  94.00   0.50    0.50    --   93.40 -82.00 -90.00  130
 38  ω     60.00 174.00   0.50    0.50    --   93.40  50.00  90.00  228
 39  ω     60.00 103.00   0.50    0.50    --   93.40 -82.00 -30.00   86
 40  ω    158.00 183.00   0.50    0.50    --   93.40  82.00  90.00   50
 41  ω    110.00 169.00   0.50    0.50    --   93.40  33.00  60.00  118
 42  ω    114.00 140.00   0.50    0.50    --   93.40  68.00 -60.00   52
 43  ω     66.00 173.00   0.50    0.50    --   93.40  82.00 150.00  214
 44  ω      5.00  95.00   0.50    0.50    --   93.40 -42.00-180.00  180
 45  ω     81.00 123.00   0.50    0.50    --   93.40  82.00  90.00   84
 46  ω     74.00  99.00   0.50    0.50    --   93.40 -82.00-150.00   50
 47  ω     59.00  84.00   0.50    0.50    --   93.40 -82.00   0.00   50
 48  ω     58.00  95.00   0.50    0.50    --   93.40 -82.00 120.00   74
 49  ω     81.00 176.00   0.50    0.50    --   93.40  59.00  30.00  190
 50  ω     70.00  95.00   0.50    0.50    --   93.40 -82.00  90.00   50
 51  ω     68.00  97.00   0.50    0.50    --   93.40  33.00  60.00   58
;
_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      -0.0775598000
_diffrn_orient_matrix_UB_12      0.1280720000
_diffrn_orient_matrix_UB_13      -0.0390122000
_diffrn_orient_matrix_UB_21      -0.0113608000
_diffrn_orient_matrix_UB_22      -0.0789481000
_diffrn_orient_matrix_UB_23      -0.0661099000
_diffrn_orient_matrix_UB_31      -0.1362644000
_diffrn_orient_matrix_UB_32      0.0008762000
_diffrn_orient_matrix_UB_33      0.0471558000
_diffrn_oxdiff_digest_frames     
;
01e2cdd4077f9c789bfbe730f54c84c90000029eca3
;
_diffrn_oxdiff_digest_hkl        
;
01ac1b9cbeaada5b9428a9009fe00ab113c645
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5610
_reflns_number_total             6575
_reflns_odcompleteness_completeness 97.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0021(5)
_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   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0796
_refine_ls_restrained_S_all      1.048
_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)+(0.1469P)²+1.8080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2302
_refine_ls_wR_factor_ref         0.2366
_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:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C19(H19), C4(H4), C17(H17), C27(H27), C31(H31), C14(H14), C11(H11),
 C47(H47), C30(H30), C28(H28), C29(H29), C46(H46), C43(H43), C13(H13), C12(H12),
  C44(H44)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C40(H40A,H40B,H40C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S9 S 0.08755(10) 0.24691(8) 0.34546(5) 0.0445(2) Uani 1 1 d . . . . .
S32 S 0.49143(14) 0.25923(10) 0.45209(6) 0.0593(3) Uani 1 1 d . . . . .
Cl23 Cl 0.84910(11) 0.15148(12) 0.04915(7) 0.0675(3) Uani 1 1 d . . . . .
O38 O 0.3696(3) 0.6783(2) 0.30316(14) 0.0459(6) Uani 1 1 d . . . . .
O24 O 0.1115(3) 0.5324(2) 0.22044(15) 0.0469(6) Uani 1 1 d . . . . .
O41 O 0.3822(4) 0.6263(3) 0.17982(16) 0.0642(9) Uani 1 1 d . . . . .
O35 O 0.1199(3) 0.1122(2) 0.32861(19) 0.0586(8) Uani 1 1 d . . . . .
O36 O -0.0184(3) 0.3432(3) 0.31169(19) 0.0608(7) Uani 1 1 d . . . . .
N22 N 0.2619(3) 0.4630(3) 0.10403(16) 0.0396(6) Uani 1 1 d . . . . .
O34 O 0.4340(4) 0.1816(3) 0.50265(19) 0.0761(10) Uani 1 1 d . . . . .
N3 N 0.3717(4) 0.3443(3) 0.39888(18) 0.0464(7) Uani 1 1 d . . . . .
O33 O 0.5319(5) 0.3511(4) 0.4822(2) 0.0871(13) Uani 1 1 d . . . . .
C8 C 0.2396(4) 0.2782(3) 0.32800(19) 0.0381(7) Uani 1 1 d . . . . .
C7 C 0.3407(4) 0.2589(3) 0.25225(18) 0.0349(7) Uani 1 1 d . . . . .
H7 H 0.429945 0.207062 0.265748 0.042 Uiso 1 1 calc R . . . .
C20 C 0.4631(4) 0.3515(3) 0.14571(19) 0.0358(7) Uani 1 1 d . . . . .
C6 C 0.3518(3) 0.3898(3) 0.21836(18) 0.0344(7) Uani 1 1 d . . . . .
C37 C 0.3775(4) 0.5982(3) 0.2468(2) 0.0383(7) Uani 1 1 d . . . . .
C15 C 0.4018(4) 0.3915(3) 0.08064(19) 0.0378(7) Uani 1 1 d . . . . .
C5 C 0.3759(4) 0.4704(3) 0.27782(19) 0.0350(7) Uani 1 1 d . . . . .
C21 C 0.2252(4) 0.4723(3) 0.18340(19) 0.0362(7) Uani 1 1 d . . . . .
C2 C 0.2604(4) 0.3093(3) 0.3954(2) 0.0414(8) Uani 1 1 d . . . . .
C26 C 0.3252(4) 0.1782(3) 0.1895(2) 0.0414(8) Uani 1 1 d . . . . .
C16 C 0.4768(4) 0.3596(4) 0.0056(2) 0.0442(8) Uani 1 1 d . . . . .
H16 H 0.435321 0.386301 -0.037784 0.053 Uiso 1 1 calc R . . . .
C19 C 0.5999(4) 0.2786(3) 0.1379(2) 0.0406(8) Uani 1 1 d . . . . .
H19 H 0.641502 0.251255 0.181171 0.049 Uiso 1 1 calc R . . . .
C4 C 0.3937(4) 0.4440(3) 0.3514(2) 0.0408(8) Uani 1 1 d . . . . .
H4 H 0.424457 0.497863 0.374248 0.049 Uiso 1 1 calc R . . . .
C17 C 0.6153(4) 0.2869(4) -0.0028(2) 0.0476(9) Uani 1 1 d . . . . .
H17 H 0.668764 0.264975 -0.052511 0.057 Uiso 1 1 calc R . . . .
C1 C 0.1557(5) 0.3169(4) 0.4648(2) 0.0500(10) Uani 1 1 d . . . . .
C18 C 0.6741(4) 0.2471(4) 0.0619(2) 0.0454(9) Uani 1 1 d . . . . .
C10 C 0.0566(5) 0.2790(4) 0.4467(2) 0.0528(10) Uani 1 1 d . . . . .
C39 C 0.3696(5) 0.8060(3) 0.2784(2) 0.0498(9) Uani 1 1 d . . . . .
H39A H 0.285480 0.858686 0.260711 0.060 Uiso 1 1 calc R . . . .
H39B H 0.445710 0.796400 0.236038 0.060 Uiso 1 1 calc R . . . .
C27 C 0.2078(5) 0.2162(4) 0.1591(2) 0.0505(9) Uani 1 1 d . . . . .
H27 H 0.133336 0.291475 0.178392 0.061 Uiso 1 1 calc R . . . .
C31 C 0.4338(5) 0.0648(4) 0.1608(2) 0.0526(10) Uani 1 1 d . . . . .
H31 H 0.513041 0.036805 0.181660 0.063 Uiso 1 1 calc R . . . .
C42 C 0.6271(5) 0.1587(4) 0.3834(3) 0.0568(11) Uani 1 1 d . . . . .
C25 C 0.1666(5) 0.5197(5) 0.0523(2) 0.0571(10) Uani 1 1 d . . . . .
H25A H 0.209358 0.551799 0.006967 0.086 Uiso 1 1 calc GR . . . .
H25B H 0.088390 0.590531 0.078859 0.086 Uiso 1 1 calc GR . . . .
H25C H 0.138372 0.454597 0.036628 0.086 Uiso 1 1 calc GR . . . .
C14 C 0.1389(6) 0.3614(4) 0.5403(2) 0.0670(13) Uani 1 1 d . . . . .
H14 H 0.200909 0.391386 0.553842 0.080 Uiso 1 1 calc R . . . .
C11 C -0.0540(6) 0.2776(5) 0.5005(3) 0.0751(15) Uani 1 1 d . . . . .
H11 H -0.118487 0.251473 0.486577 0.090 Uiso 1 1 calc R . . . .
C47 C 0.7245(6) 0.2019(5) 0.3408(3) 0.0714(15) Uani 1 1 d . . . . .
H47 H 0.717092 0.286658 0.348609 0.086 Uiso 1 1 calc R . . . .
C30 C 0.4256(7) -0.0078(4) 0.1012(3) 0.0740(15) Uani 1 1 d . . . . .
H30 H 0.499683 -0.083127 0.081608 0.089 Uiso 1 1 calc R . . . .
C28 C 0.1998(6) 0.1429(5) 0.0996(3) 0.0705(13) Uani 1 1 d . . . . .
H28 H 0.120408 0.169429 0.078992 0.085 Uiso 1 1 calc R . . . .
C40 C 0.3823(6) 0.8687(4) 0.3487(3) 0.0711(14) Uani 1 1 d . . . . .
H40A H 0.378349 0.955123 0.336205 0.107 Uiso 1 1 calc GR . . . .
H40B H 0.467888 0.817532 0.364087 0.107 Uiso 1 1 calc GR . . . .
H40C H 0.308896 0.873408 0.390972 0.107 Uiso 1 1 calc GR . . . .
C29 C 0.3091(7) 0.0316(5) 0.0714(3) 0.0793(16) Uani 1 1 d . . . . .
H29 H 0.303651 -0.017391 0.031715 0.095 Uiso 1 1 calc R . . . .
C46 C 0.8313(6) 0.1205(6) 0.2874(4) 0.0784(15) Uani 1 1 d . . . . .
H46 H 0.893681 0.151819 0.258343 0.094 Uiso 1 1 calc R . . . .
C43 C 0.6418(6) 0.0297(5) 0.3723(3) 0.0720(14) Uani 1 1 d . . . . .
H43 H 0.579540 -0.002077 0.401015 0.086 Uiso 1 1 calc R . . . .
C13 C 0.0287(7) 0.3603(5) 0.5948(3) 0.0806(18) Uani 1 1 d . . . . .
H13 H 0.017264 0.389689 0.645561 0.097 Uiso 1 1 calc R . . . .
C12 C -0.0652(7) 0.3169(6) 0.5762(3) 0.089(2) Uani 1 1 d . . . . .
H12 H -0.136475 0.314059 0.614877 0.107 Uiso 1 1 calc R . . . .
C45 C 0.8477(6) -0.0078(5) 0.2760(4) 0.0834(16) Uani 1 1 d . . . . .
C44 C 0.7496(7) -0.0490(5) 0.3183(4) 0.0870(17) Uani 1 1 d . . . . .
H44 H 0.757010 -0.133471 0.309711 0.104 Uiso 1 1 calc R . . . .
C48 C 0.9670(8) -0.0964(8) 0.2188(6) 0.124(3) Uani 1 1 d . . . . .
H48A H 1.030730 -0.055438 0.202171 0.186 Uiso 1 1 calc GR . . . .
H48B H 0.935570 -0.113076 0.174330 0.186 Uiso 1 1 calc GR . . . .
H48C H 1.010894 -0.177364 0.243466 0.186 Uiso 1 1 calc GR . . . .


_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
S9 O35 1.434(3) . ?
S9 O36 1.429(3) . ?
S9 C8 1.780(4) . ?
S9 C10 1.762(4) . ?
S32 O34 1.423(3) . ?
S32 N3 1.688(3) . ?
S32 O33 1.419(3) . ?
S32 C42 1.742(5) . ?
Cl23 C18 1.751(4) . ?
O38 C37 1.333(4) . ?
O38 C39 1.460(4) . ?
O24 C21 1.217(4) . ?
O41 C37 1.188(4) . ?
N22 C15 1.398(5) . ?
N22 C21 1.362(4) . ?
N22 C25 1.437(5) . ?
N3 C2 1.417(5) . ?
N3 C4 1.413(4) . ?
C8 C7 1.509(5) . ?
C8 C2 1.329(5) . ?
C7 H7 0.9800 . ?
C7 C6 1.579(4) . ?
C7 C26 1.529(4) . ?
C20 C6 1.519(5) . ?
C20 C15 1.389(5) . ?
C20 C19 1.367(5) . ?
C6 C5 1.531(4) . ?
C6 C21 1.540(5) . ?
C37 C5 1.496(4) . ?
C15 C16 1.383(5) . ?
C5 C4 1.333(5) . ?
C2 C1 1.470(5) . ?
C26 C27 1.376(6) . ?
C26 C31 1.383(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.395(5) . ?
C4 H4 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.369(6) . ?
C1 C10 1.391(6) . ?
C1 C14 1.386(6) . ?
C10 C11 1.375(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.500(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(6) . ?
C31 H31 0.9300 . ?
C31 C30 1.390(6) . ?
C42 C47 1.395(7) . ?
C42 C43 1.401(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C13 1.378(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(9) . ?
C47 H47 0.9300 . ?
C47 C46 1.374(9) . ?
C30 H30 0.9300 . ?
C30 C29 1.361(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.370(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C29 H29 0.9300 . ?
C46 H46 0.9300 . ?
C46 C45 1.389(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.374(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.380(10) . ?
C12 H12 0.9300 . ?
C45 C44 1.385(9) . ?
C45 C48 1.501(10) . ?
C44 H44 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 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
O35 S9 C8 109.80(17) . . ?
O35 S9 C10 112.00(19) . . ?
O36 S9 O35 117.9(2) . . ?
O36 S9 C8 112.14(17) . . ?
O36 S9 C10 109.3(2) . . ?
C10 S9 C8 93.06(19) . . ?
O34 S32 N3 105.3(2) . . ?
O34 S32 C42 109.5(2) . . ?
N3 S32 C42 104.05(18) . . ?
O33 S32 O34 121.3(2) . . ?
O33 S32 N3 106.56(19) . . ?
O33 S32 C42 108.6(3) . . ?
C37 O38 C39 116.3(3) . . ?
C15 N22 C25 125.4(3) . . ?
C21 N22 C15 111.3(3) . . ?
C21 N22 C25 123.3(3) . . ?
C2 N3 S32 121.7(2) . . ?
C4 N3 S32 117.3(3) . . ?
C4 N3 C2 120.7(3) . . ?
C7 C8 S9 127.4(2) . . ?
C2 C8 S9 109.0(3) . . ?
C2 C8 C7 123.3(3) . . ?
C8 C7 H7 105.2 . . ?
C8 C7 C6 113.5(3) . . ?
C8 C7 C26 115.1(3) . . ?
C6 C7 H7 105.2 . . ?
C26 C7 H7 105.2 . . ?
C26 C7 C6 111.6(3) . . ?
C15 C20 C6 108.2(3) . . ?
C19 C20 C6 130.3(3) . . ?
C19 C20 C15 121.1(3) . . ?
C20 C6 C7 106.4(2) . . ?
C20 C6 C5 113.2(3) . . ?
C20 C6 C21 101.6(3) . . ?
C5 C6 C7 113.6(3) . . ?
C5 C6 C21 110.8(3) . . ?
C21 C6 C7 110.6(3) . . ?
O38 C37 C5 112.4(3) . . ?
O41 C37 O38 123.7(3) . . ?
O41 C37 C5 123.9(3) . . ?
C20 C15 N22 110.1(3) . . ?
C16 C15 N22 128.5(3) . . ?
C16 C15 C20 121.3(3) . . ?
C37 C5 C6 113.2(3) . . ?
C4 C5 C6 129.9(3) . . ?
C4 C5 C37 116.9(3) . . ?
O24 C21 N22 126.0(3) . . ?
O24 C21 C6 125.8(3) . . ?
N22 C21 C6 108.2(3) . . ?
N3 C2 C1 121.8(3) . . ?
C8 C2 N3 121.4(3) . . ?
C8 C2 C1 116.6(4) . . ?
C27 C26 C7 122.2(3) . . ?
C27 C26 C31 118.8(3) . . ?
C31 C26 C7 119.0(4) . . ?
C15 C16 H16 121.1 . . ?
C17 C16 C15 117.9(4) . . ?
C17 C16 H16 121.1 . . ?
C20 C19 H19 121.6 . . ?
C20 C19 C18 116.9(3) . . ?
C18 C19 H19 121.6 . . ?
N3 C4 H4 116.0 . . ?
C5 C4 N3 128.0(3) . . ?
C5 C4 H4 116.0 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C10 C1 C2 111.1(3) . . ?
C14 C1 C2 130.5(4) . . ?
C14 C1 C10 118.3(4) . . ?
C19 C18 Cl23 118.4(3) . . ?
C17 C18 Cl23 119.0(3) . . ?
C17 C18 C19 122.6(4) . . ?
C1 C10 S9 110.1(3) . . ?
C11 C10 S9 126.3(4) . . ?
C11 C10 C1 123.4(4) . . ?
O38 C39 H39A 110.5 . . ?
O38 C39 H39B 110.5 . . ?
O38 C39 C40 106.2(3) . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 H39A 110.5 . . ?
C40 C39 H39B 110.5 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.5(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C31 H31 119.7 . . ?
C26 C31 C30 120.5(5) . . ?
C30 C31 H31 119.7 . . ?
C47 C42 S32 121.7(4) . . ?
C47 C42 C43 118.9(5) . . ?
C43 C42 S32 119.4(4) . . ?
N22 C25 H25A 109.5 . . ?
N22 C25 H25B 109.5 . . ?
N22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1 C14 H14 120.6 . . ?
C13 C14 C1 118.8(6) . . ?
C13 C14 H14 120.6 . . ?
C10 C11 H11 121.4 . . ?
C10 C11 C12 117.1(6) . . ?
C12 C11 H11 121.4 . . ?
C42 C47 H47 119.7 . . ?
C46 C47 C42 120.6(5) . . ?
C46 C47 H47 119.7 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 119.9(5) . . ?
C29 C30 H30 120.0 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(5) . . ?
C29 C28 H28 120.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C47 C46 H46 119.4 . . ?
C47 C46 C45 121.2(5) . . ?
C45 C46 H46 119.4 . . ?
C42 C43 H43 120.5 . . ?
C44 C43 C42 118.9(5) . . ?
C44 C43 H43 120.5 . . ?
C14 C13 H13 119.1 . . ?
C14 C13 C12 121.9(5) . . ?
C12 C13 H13 119.1 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C46 C45 C48 120.4(6) . . ?
C44 C45 C46 117.5(6) . . ?
C44 C45 C48 122.0(6) . . ?
C43 C44 C45 122.8(5) . . ?
C43 C44 H44 118.6 . . ?
C45 C44 H44 118.6 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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
S9 C8 C7 C6 116.8(3) . . . . ?
S9 C8 C7 C26 -13.4(4) . . . . ?
S9 C8 C2 N3 -177.5(3) . . . . ?
S9 C8 C2 C1 -2.8(4) . . . . ?
S9 C10 C11 C12 -174.4(4) . . . . ?
S32 N3 C2 C8 -120.5(3) . . . . ?
S32 N3 C2 C1 65.1(4) . . . . ?
S32 N3 C4 C5 136.1(4) . . . . ?
S32 C42 C47 C46 179.5(4) . . . . ?
S32 C42 C43 C44 -179.6(4) . . . . ?
O38 C37 C5 C6 166.7(3) . . . . ?
O38 C37 C5 C4 -12.7(5) . . . . ?
O41 C37 C5 C6 -11.6(5) . . . . ?
O41 C37 C5 C4 169.0(4) . . . . ?
O35 S9 C8 C7 58.9(3) . . . . ?
O35 S9 C8 C2 -114.4(3) . . . . ?
O35 S9 C10 C1 115.1(3) . . . . ?
O35 S9 C10 C11 -69.6(4) . . . . ?
O36 S9 C8 C7 -74.2(3) . . . . ?
O36 S9 C8 C2 112.5(3) . . . . ?
O36 S9 C10 C1 -112.4(3) . . . . ?
O36 S9 C10 C11 62.8(4) . . . . ?
N22 C15 C16 C17 -179.8(3) . . . . ?
O34 S32 N3 C2 -15.2(4) . . . . ?
O34 S32 N3 C4 171.0(3) . . . . ?
O34 S32 C42 C47 -162.3(4) . . . . ?
O34 S32 C42 C43 15.6(4) . . . . ?
N3 S32 C42 C47 85.5(4) . . . . ?
N3 S32 C42 C43 -96.6(4) . . . . ?
N3 C2 C1 C10 179.4(3) . . . . ?
N3 C2 C1 C14 3.5(6) . . . . ?
O33 S32 N3 C2 -145.3(3) . . . . ?
O33 S32 N3 C4 41.0(4) . . . . ?
O33 S32 C42 C47 -27.7(4) . . . . ?
O33 S32 C42 C43 150.2(4) . . . . ?
C8 S9 C10 C1 2.3(3) . . . . ?
C8 S9 C10 C11 177.6(4) . . . . ?
C8 C7 C6 C20 176.6(3) . . . . ?
C8 C7 C6 C5 51.4(4) . . . . ?
C8 C7 C6 C21 -73.9(3) . . . . ?
C8 C7 C26 C27 60.8(5) . . . . ?
C8 C7 C26 C31 -120.9(4) . . . . ?
C8 C2 C1 C10 4.7(5) . . . . ?
C8 C2 C1 C14 -171.2(4) . . . . ?
C7 C8 C2 N3 8.8(5) . . . . ?
C7 C8 C2 C1 -176.4(3) . . . . ?
C7 C6 C5 C37 -176.4(3) . . . . ?
C7 C6 C5 C4 2.9(5) . . . . ?
C7 C6 C21 O24 72.8(4) . . . . ?
C7 C6 C21 N22 -105.4(3) . . . . ?
C7 C26 C27 C28 177.3(4) . . . . ?
C7 C26 C31 C30 -177.0(4) . . . . ?
C20 C6 C5 C37 62.1(4) . . . . ?
C20 C6 C5 C4 -118.5(4) . . . . ?
C20 C6 C21 O24 -174.5(3) . . . . ?
C20 C6 C21 N22 7.3(3) . . . . ?
C20 C15 C16 C17 -0.3(5) . . . . ?
C20 C19 C18 Cl23 -178.9(3) . . . . ?
C20 C19 C18 C17 0.4(5) . . . . ?
C6 C7 C26 C27 -70.4(4) . . . . ?
C6 C7 C26 C31 108.0(4) . . . . ?
C6 C20 C15 N22 5.4(4) . . . . ?
C6 C20 C15 C16 -174.2(3) . . . . ?
C6 C20 C19 C18 172.6(3) . . . . ?
C6 C5 C4 N3 -12.1(7) . . . . ?
C37 O38 C39 C40 -171.3(4) . . . . ?
C37 C5 C4 N3 167.2(4) . . . . ?
C15 N22 C21 O24 177.2(3) . . . . ?
C15 N22 C21 C6 -4.6(4) . . . . ?
C15 C20 C6 C7 108.3(3) . . . . ?
C15 C20 C6 C5 -126.4(3) . . . . ?
C15 C20 C6 C21 -7.5(3) . . . . ?
C15 C20 C19 C18 0.2(5) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
C5 C6 C21 O24 -54.0(4) . . . . ?
C5 C6 C21 N22 127.8(3) . . . . ?
C21 N22 C15 C20 -0.5(4) . . . . ?
C21 N22 C15 C16 179.1(3) . . . . ?
C21 C6 C5 C37 -51.2(4) . . . . ?
C21 C6 C5 C4 128.1(4) . . . . ?
C2 N3 C4 C5 -37.7(6) . . . . ?
C2 C8 C7 C6 -70.8(4) . . . . ?
C2 C8 C7 C26 159.0(3) . . . . ?
C2 C1 C10 S9 -4.1(4) . . . . ?
C2 C1 C10 C11 -179.5(4) . . . . ?
C2 C1 C14 C13 178.6(4) . . . . ?
C26 C7 C6 C20 -51.5(4) . . . . ?
C26 C7 C6 C5 -176.6(3) . . . . ?
C26 C7 C6 C21 58.1(4) . . . . ?
C26 C27 C28 C29 0.4(7) . . . . ?
C26 C31 C30 C29 -1.1(7) . . . . ?
C16 C17 C18 Cl23 178.3(3) . . . . ?
C16 C17 C18 C19 -1.0(6) . . . . ?
C19 C20 C6 C7 -64.9(4) . . . . ?
C19 C20 C6 C5 60.5(4) . . . . ?
C19 C20 C6 C21 179.4(3) . . . . ?
C19 C20 C15 N22 179.3(3) . . . . ?
C19 C20 C15 C16 -0.3(5) . . . . ?
C4 N3 C2 C8 53.0(5) . . . . ?
C4 N3 C2 C1 -121.4(4) . . . . ?
C1 C10 C11 C12 0.2(7) . . . . ?
C1 C14 C13 C12 -0.3(7) . . . . ?
C10 S9 C8 C7 173.6(3) . . . . ?
C10 S9 C8 C2 0.3(3) . . . . ?
C10 C1 C14 C13 3.0(6) . . . . ?
C10 C11 C12 C13 2.6(8) . . . . ?
C39 O38 C37 O41 -1.3(6) . . . . ?
C39 O38 C37 C5 -179.6(3) . . . . ?
C27 C26 C31 C30 1.5(6) . . . . ?
C27 C28 C29 C30 -0.1(8) . . . . ?
C31 C26 C27 C28 -1.1(6) . . . . ?
C31 C30 C29 C28 0.4(8) . . . . ?
C42 S32 N3 C2 100.0(3) . . . . ?
C42 S32 N3 C4 -73.7(3) . . . . ?
C42 C47 C46 C45 -2.0(8) . . . . ?
C42 C43 C44 C45 2.3(9) . . . . ?
C25 N22 C15 C20 179.9(3) . . . . ?
C25 N22 C15 C16 -0.6(6) . . . . ?
C25 N22 C21 O24 -3.1(5) . . . . ?
C25 N22 C21 C6 175.1(3) . . . . ?
C14 C1 C10 S9 172.3(3) . . . . ?
C14 C1 C10 C11 -3.1(6) . . . . ?
C14 C13 C12 C11 -2.6(8) . . . . ?
C47 C42 C43 C44 -1.7(7) . . . . ?
C47 C46 C45 C44 2.4(9) . . . . ?
C47 C46 C45 C48 -178.5(6) . . . . ?
C46 C45 C44 C43 -2.7(10) . . . . ?
C43 C42 C47 C46 1.6(7) . . . . ?
C48 C45 C44 C43 178.3(7) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 53 -4 ' '
2 0.233 0.385 0.817 147 53 ' '
3 0.767 0.615 0.183 147 53 ' '

_platon_squeeze_void_probe_radius 1.20
_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 10.801
_oxdiff_exptl_absorpt_empirical_full_min 0.386
####################################################################### 
# 
# 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_zhoujie1_sq
_database_code_depnum_ccdc_archive 'CCDC 2092582'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;Tianjin university of technology
China
;
_audit_update_record             
;
2021-06-27 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_audit_creation_date             2020-06-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H29 Cl N2 O7 S2'
_chemical_formula_sum            'C36 H29 Cl N2 O7 S2'
_chemical_formula_weight         701.18
_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'
Cl Cl 0.3639 0.7018 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.3232(11)
_cell_length_b                   11.8905(3)
_cell_length_c                   26.1613(10)
_cell_angle_alpha                90
_cell_angle_beta                 114.144(4)
_cell_angle_gamma                90
_cell_volume                     8039.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.7270
_cell_measurement_theta_min      3.4110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.180
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_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  0.0623
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36767
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.428
_diffrn_reflns_theta_max         67.427
_diffrn_reflns_theta_min         3.420
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00 129.00   0.50    0.50    --   40.90  54.00 120.00  220
  2  ω     15.00  63.00   0.50    0.50    --   40.90  82.00   0.00   96
  3  ω    -47.00  65.00   0.50    0.50    --   40.90 -77.00 -60.00  224
  4  ω    -49.00  15.00   0.50    0.50    --   40.90 -43.00  30.00  128
  5  ω     23.00  67.00   0.50    0.50    --   40.90 -82.00-120.00   88
  6  ω     67.00 102.00   0.50    0.50    --   40.90  82.00   0.00   70
  7  ω     23.00  68.00   0.50    0.50    --   40.90 -82.00 120.00   90
  8  ω    -44.00 -18.00   0.50    0.50    --   40.90 -82.00  30.00   52
  9  ω     31.00  63.00   0.50    0.50    --   40.90 -82.00-150.00   64
 10  ω     46.00  72.00   0.50    0.50    --   40.90 -43.00  30.00   52
 11  ω    -41.00  42.00   0.50    0.50    --   40.90 -82.00-180.00  166
 12  ω    -44.00 -19.00   0.50    0.50    --   40.90 -43.00-150.00   50
 13  ω    -14.00  51.00   0.50    0.50    --   40.90 -43.00-150.00  130
 14  ω    -47.00 -22.00   0.50    0.50    --   40.90 -82.00-120.00   50
 15  ω    -39.00  -2.00   0.50    0.50    --   40.90 -77.00 -90.00   74
 16  ω     36.00  68.00   0.50    0.50    --   40.90 -82.00  30.00   64
 17  ω     31.00  68.00   0.50    0.50    --   40.90 -82.00 150.00   74
 18  ω    -32.00  12.00   0.50    0.50    --   40.90 -82.00 150.00   88
 19  ω     26.00  61.00   0.50    0.50    --   40.90 -54.00 -30.00   70
 20  ω    -25.00   0.00   0.50    0.50    --   40.90 -54.00 -30.00   50
 21  ω     18.00  67.00   0.50    0.50    --   40.90 -82.00 -30.00   98
 22  ω     60.00  96.00   0.50    0.50    --   93.40 -82.00 -90.00   72
 23  ω     76.00 101.00   0.50    0.50    --   93.40 -82.00 120.00   50
 24  ω     41.00  67.00   0.50    0.50    --   93.40 -82.00 120.00   52
 25  ω     19.00 127.00   0.50    0.50    --   93.40 -50.00   0.00  216
 26  ω      4.00  82.00   0.50    0.50    --   93.40 -33.00 120.00  156
 27  ω     71.00  98.00   0.50    0.50    --   93.40 -82.00  30.00   54
 28  ω      4.00 183.00   0.50    0.50    --   93.40   8.00  30.00  358
 29  ω     39.00  65.00   0.50    0.50    --   93.40 -82.00  30.00   52
 30  ω     54.00 120.00   0.50    0.50    --   93.40  33.00 -30.00  132
 31  ω     45.00  94.00   0.50    0.50    --   93.40 -82.00-120.00   98
 32  ω     62.00  96.00   0.50    0.50    --   93.40 -82.00 -60.00   68
 33  ω     78.00 104.00   0.50    0.50    --   93.40 -82.00  90.00   52
 34  ω      4.00 125.00   0.50    0.50    --   93.40 -50.00-150.00  242
 35  ω     25.00 100.00   0.50    0.50    --   93.40 -82.00 150.00  150
 36  ω     17.00 107.00   0.50    0.50    --   93.40 -82.00   0.00  180
 37  ω     70.00  95.00   0.50    0.50    --   93.40 -82.00-180.00   50
 38  ω     36.00 121.00   0.50    0.50    --   93.40 -82.00-150.00  170
 39  ω    151.00 183.00   0.50    0.50    --   93.40  33.00 -30.00   64
 40  ω     35.00  63.00   0.50    0.50    --   93.40 -82.00-180.00   56
 41  ω     71.00  97.00   0.50    0.50    --   93.40 -82.00  60.00   52
 42  ω    115.00 154.00   0.50    0.50    --   93.40  50.00  60.00   78
 43  ω     29.00  96.00   0.50    0.50    --   93.40 -82.00 -30.00  134
 44  ω     79.00 104.00   0.50    0.50    --   93.40  68.00 -30.00   50
 45  ω     92.00 125.00   0.50    0.50    --   93.40 -33.00 120.00   66
 46  ω     40.00 146.00   0.50    0.50    --   93.40 -25.00 -30.00  212
 47  ω      7.00  33.00   0.50    0.50    --   93.40 -25.00 -30.00   52
;
_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      0.0446459000
_diffrn_orient_matrix_UB_12      -0.0154822000
_diffrn_orient_matrix_UB_13      -0.0185835000
_diffrn_orient_matrix_UB_21      0.0387014000
_diffrn_orient_matrix_UB_22      -0.0082940000
_diffrn_orient_matrix_UB_23      0.0617569000
_diffrn_orient_matrix_UB_31      -0.0078524000
_diffrn_orient_matrix_UB_32      -0.1284230000
_diffrn_orient_matrix_UB_33      -0.0017384000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4837
_reflns_number_total             7132
_reflns_odcompleteness_completeness 98.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.108
_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)+(0.0875P)²+7.6366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.1957
_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:
 C00P(H00P)
2.b Secondary CH2 refined with riding coordinates:
 C01E(H01G,H01H)
2.c Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00O(H00O), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C015(H015), C016(H016),
 C018(H018), C019(H019), C01A(H01D), C01B(H01E), C01D(H01F)
2.d Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C), C01F(H01I,H01J,H01K), C01I(H01L,H01M,H01N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.61599(4) 0.34460(8) 0.43447(4) 0.0580(3) Uani 1 1 d . . . . .
S02 S 0.73605(4) 0.36431(8) 0.65155(4) 0.0590(3) Uani 1 1 d . . . . .
Cl03 Cl 0.68067(5) -0.03527(10) 0.66102(5) 0.0925(4) Uani 1 1 d . . . . .
O007 O 0.60892(11) 0.2268(2) 0.42121(12) 0.0713(8) Uani 1 1 d . . . . .
O008 O 0.50022(10) 0.3275(2) 0.42750(11) 0.0677(7) Uani 1 1 d . . . . .
O009 O 0.75872(11) 0.4739(2) 0.65610(12) 0.0758(8) Uani 1 1 d . . . . .
O00A O 0.58569(12) 0.4242(3) 0.39317(11) 0.0760(8) Uani 1 1 d . . . . .
N00B N 0.67929(10) 0.3596(2) 0.59626(12) 0.0486(7) Uani 1 1 d . . . . .
O00C O 0.76551(11) 0.2680(3) 0.65100(13) 0.0828(9) Uani 1 1 d . . . . .
O00D O 0.52671(13) 0.3785(3) 0.61979(13) 0.0785(8) Uani 1 1 d . . . . .
N00E N 0.52643(11) 0.1451(3) 0.45166(13) 0.0577(8) Uani 1 1 d . . . . .
O00F O 0.50802(13) 0.2209(3) 0.56902(16) 0.0937(11) Uani 1 1 d . . . . .
C00G C 0.61358(13) 0.3694(3) 0.50249(14) 0.0461(8) Uani 1 1 d . . . . .
C00H C 0.67130(12) 0.3688(3) 0.54464(15) 0.0465(8) Uani 1 1 d . . . . .
C00I C 0.55811(13) 0.3611(3) 0.55103(14) 0.0480(8) Uani 1 1 d . . . . .
C00J C 0.52923(14) 0.2571(3) 0.45954(15) 0.0551(9) Uani 1 1 d . . . . .
C00K C 0.57658(12) 0.2856(3) 0.51542(14) 0.0470(8) Uani 1 1 d . . . . .
C00L C 0.59520(12) 0.1688(3) 0.53679(15) 0.0472(8) Uani 1 1 d . . . . .
C00M C 0.56507(13) 0.4691(3) 0.54385(15) 0.0520(8) Uani 1 1 d . . . . .
H00M H 0.555105 0.526248 0.561612 0.062 Uiso 1 1 calc R U . . .
C00N C 0.70617(14) 0.3868(3) 0.51607(16) 0.0534(9) Uani 1 1 d . . . . .
C00O C 0.63048(13) 0.1295(3) 0.58818(16) 0.0530(9) Uani 1 1 d . . . . .
H00O H 0.649852 0.179435 0.616332 0.064 Uiso 1 1 calc R U . . .
C00P C 0.59040(13) 0.4909(3) 0.50463(15) 0.0506(8) Uani 1 1 d . . . . .
H00P H 0.562878 0.505657 0.467560 0.061 Uiso 1 1 calc R U . . .
C00Q C 0.71457(15) 0.3504(3) 0.70498(16) 0.0599(10) Uani 1 1 d . . . . .
C00R C 0.62824(14) 0.5868(3) 0.51826(16) 0.0547(9) Uani 1 1 d . . . . .
C00S C 0.68145(15) 0.3789(3) 0.45787(16) 0.0558(9) Uani 1 1 d . . . . .
C00T C 0.52843(14) 0.3119(3) 0.57989(17) 0.0580(9) Uani 1 1 d . . . . .
C00U C 0.56495(13) 0.0897(3) 0.49675(16) 0.0541(9) Uani 1 1 d . . . . .
C00V C 0.65640(16) 0.6208(3) 0.57312(18) 0.0633(10) Uani 1 1 d . . . . .
H00V H 0.650599 0.586395 0.601962 0.076 Uiso 1 1 calc R U . . .
C00W C 0.57177(15) -0.0246(3) 0.50525(19) 0.0646(10) Uani 1 1 d . . . . .
H00W H 0.552328 -0.075286 0.477550 0.078 Uiso 1 1 calc R U . . .
C00X C 0.63629(15) 0.0140(3) 0.59673(18) 0.0609(10) Uani 1 1 d . . . . .
C00Y C 0.60830(15) -0.0619(3) 0.5561(2) 0.0676(11) Uani 1 1 d . . . . .
H00Y H 0.613930 -0.138562 0.562770 0.081 Uiso 1 1 calc R U . . .
C00Z C 0.69783(17) 0.4433(4) 0.72425(17) 0.0684(11) Uani 1 1 d . . . . .
H00Z H 0.697916 0.513430 0.708516 0.082 Uiso 1 1 calc R U . . .
C010 C 0.63666(18) 0.6427(3) 0.4760(2) 0.0702(11) Uani 1 1 d . . . . .
H010 H 0.617261 0.623653 0.438769 0.084 Uiso 1 1 calc R U . . .
C011 C 0.70561(19) 0.3951(3) 0.4228(2) 0.0708(11) Uani 1 1 d . . . . .
H011 H 0.687676 0.388262 0.384203 0.085 Uiso 1 1 calc R U . . .
C012 C 0.75868(16) 0.4141(4) 0.5392(2) 0.0705(11) Uani 1 1 d . . . . .
H012 H 0.776792 0.420659 0.577751 0.085 Uiso 1 1 calc R U . . .
C013 C 0.7155(2) 0.2472(4) 0.72918(19) 0.0797(13) Uani 1 1 d . . . . .
H013 H 0.727630 0.184139 0.717292 0.096 Uiso 1 1 calc R U . . .
C014 C 0.49202(16) 0.0901(4) 0.40014(17) 0.0707(11) Uani 1 1 d . . . . .
H01A H 0.464350 0.140293 0.379016 0.106 Uiso 1 1 calc R U . . .
H01B H 0.477968 0.023236 0.409113 0.106 Uiso 1 1 calc R U . . .
H01C H 0.511036 0.070455 0.378336 0.106 Uiso 1 1 calc R U . . .
C015 C 0.7574(2) 0.4218(4) 0.4465(2) 0.0821(14) Uani 1 1 d . . . . .
H015 H 0.774876 0.433650 0.423612 0.099 Uiso 1 1 calc R U . . .
C016 C 0.69324(18) 0.7056(4) 0.5855(2) 0.0783(13) Uani 1 1 d . . . . .
H016 H 0.712236 0.727004 0.622500 0.094 Uiso 1 1 calc R U . . .
C018 C 0.78358(18) 0.4312(4) 0.5037(3) 0.0815(14) Uani 1 1 d . . . . .
H018 H 0.818574 0.449362 0.518991 0.098 Uiso 1 1 calc R U . . .
C019 C 0.7015(2) 0.7578(4) 0.5431(3) 0.0873(15) Uani 1 1 d . . . . .
H019 H 0.726135 0.814584 0.551386 0.105 Uiso 1 1 calc R U . . .
C01A C 0.68122(19) 0.4340(4) 0.7659(2) 0.0819(13) Uani 1 1 d . . . . .
H01D H 0.670066 0.497729 0.778342 0.098 Uiso 1 1 calc R U . . .
C01B C 0.6738(2) 0.7265(4) 0.4891(3) 0.0880(14) Uani 1 1 d . . . . .
H01E H 0.679751 0.761748 0.460559 0.106 Uiso 1 1 calc R U . . .
C01C C 0.6807(2) 0.3302(5) 0.7902(2) 0.0891(15) Uani 1 1 d . . . . .
C01D C 0.6983(2) 0.2383(5) 0.7711(2) 0.0941(17) Uani 1 1 d . . . . .
H01F H 0.698536 0.168229 0.787018 0.113 Uiso 1 1 calc R U . . .
C01E C 0.4992(2) 0.3340(5) 0.6525(2) 0.1023(17) Uani 1 1 d . . . . .
H01G H 0.485861 0.395192 0.667264 0.123 Uiso 1 1 calc R U . . .
H01H H 0.470341 0.287365 0.628991 0.123 Uiso 1 1 calc R U . . .
C01F C 0.6606(3) 0.3209(6) 0.8358(2) 0.126(2) Uani 1 1 d . . . . .
H01I H 0.682087 0.364722 0.867665 0.189 Uiso 1 1 calc R U . . .
H01J H 0.661262 0.243616 0.846708 0.189 Uiso 1 1 calc R U . . .
H01K H 0.625708 0.348538 0.821856 0.189 Uiso 1 1 calc R U . . .
C01I C 0.5351(4) 0.2694(11) 0.6969(4) 0.223(6) Uani 1 1 d . . . . .
H01L H 0.542500 0.200801 0.682210 0.334 Uiso 1 1 calc R U . . .
H01M H 0.520689 0.252013 0.723392 0.334 Uiso 1 1 calc R U . . .
H01N H 0.566483 0.311493 0.715153 0.334 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 O007 1.437(3) . ?
S01 O00A 1.429(3) . ?
S01 C00G 1.832(3) . ?
S01 C00S 1.747(4) . ?
S02 O009 1.437(3) . ?
S02 N00B 1.667(3) . ?
S02 O00C 1.420(3) . ?
S02 C00Q 1.745(4) . ?
Cl03 C00X 1.739(4) . ?
O008 C00J 1.231(4) . ?
N00B C00H 1.279(4) . ?
O00D C00T 1.327(5) . ?
O00D C01E 1.472(6) . ?
N00E C00J 1.345(5) . ?
N00E C00U 1.401(5) . ?
N00E C014 1.456(5) . ?
O00F C00T 1.204(5) . ?
C00G C00H 1.554(4) . ?
C00G C00K 1.579(5) . ?
C00G C00P 1.597(4) . ?
C00H C00N 1.478(5) . ?
C00I C00K 1.531(5) . ?
C00I C00M 1.324(5) . ?
C00I C00T 1.462(5) . ?
C00J C00K 1.564(5) . ?
C00K C00L 1.510(5) . ?
C00L C00O 1.388(5) . ?
C00L C00U 1.408(5) . ?
C00M H00M 0.9300 . ?
C00M C00P 1.496(5) . ?
C00N C00S 1.395(5) . ?
C00N C012 1.395(5) . ?
C00O H00O 0.9300 . ?
C00O C00X 1.390(5) . ?
C00P H00P 0.9800 . ?
C00P C00R 1.505(5) . ?
C00Q C00Z 1.377(5) . ?
C00Q C013 1.376(6) . ?
C00R C00V 1.386(5) . ?
C00R C010 1.391(6) . ?
C00S C011 1.364(6) . ?
C00U C00W 1.378(5) . ?
C00V H00V 0.9300 . ?
C00V C016 1.391(6) . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.382(6) . ?
C00X C00Y 1.373(6) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C01A 1.356(6) . ?
C010 H010 0.9300 . ?
C010 C01B 1.386(7) . ?
C011 H011 0.9300 . ?
C011 C015 1.376(7) . ?
C012 H012 0.9300 . ?
C012 C018 1.390(6) . ?
C013 H013 0.9300 . ?
C013 C01D 1.374(7) . ?
C014 H01A 0.9600 . ?
C014 H01B 0.9600 . ?
C014 H01C 0.9600 . ?
C015 H015 0.9300 . ?
C015 C018 1.378(7) . ?
C016 H016 0.9300 . ?
C016 C019 1.372(7) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01B 1.358(7) . ?
C01A H01D 0.9300 . ?
C01A C01C 1.392(7) . ?
C01B H01E 0.9300 . ?
C01C C01D 1.377(8) . ?
C01C C01F 1.522(8) . ?
C01D H01F 0.9300 . ?
C01E H01G 0.9700 . ?
C01E H01H 0.9700 . ?
C01E C01I 1.417(9) . ?
C01F H01I 0.9600 . ?
C01F H01J 0.9600 . ?
C01F H01K 0.9600 . ?
C01I H01L 0.9600 . ?
C01I H01M 0.9600 . ?
C01I H01N 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
O007 S01 C00G 109.54(16) . . ?
O007 S01 C00S 109.58(17) . . ?
O00A S01 O007 118.82(18) . . ?
O00A S01 C00G 112.22(16) . . ?
O00A S01 C00S 109.48(19) . . ?
C00S S01 C00G 94.47(17) . . ?
O009 S02 N00B 110.00(16) . . ?
O009 S02 C00Q 108.08(18) . . ?
N00B S02 C00Q 99.41(16) . . ?
O00C S02 O009 119.2(2) . . ?
O00C S02 N00B 109.05(16) . . ?
O00C S02 C00Q 109.28(19) . . ?
C00H N00B S02 127.2(3) . . ?
C00T O00D C01E 116.2(4) . . ?
C00J N00E C00U 111.1(3) . . ?
C00J N00E C014 124.2(3) . . ?
C00U N00E C014 124.3(3) . . ?
C00H C00G S01 104.0(2) . . ?
C00H C00G C00K 116.3(3) . . ?
C00H C00G C00P 107.9(2) . . ?
C00K C00G S01 113.5(2) . . ?
C00K C00G C00P 104.2(3) . . ?
C00P C00G S01 111.0(2) . . ?
N00B C00H C00G 115.5(3) . . ?
N00B C00H C00N 132.8(3) . . ?
C00N C00H C00G 111.5(3) . . ?
C00M C00I C00K 112.0(3) . . ?
C00M C00I C00T 127.7(3) . . ?
C00T C00I C00K 119.4(3) . . ?
O008 C00J N00E 126.0(3) . . ?
O008 C00J C00K 124.5(3) . . ?
N00E C00J C00K 109.4(3) . . ?
C00I C00K C00G 100.5(3) . . ?
C00I C00K C00J 108.7(3) . . ?
C00J C00K C00G 109.1(3) . . ?
C00L C00K C00G 119.9(3) . . ?
C00L C00K C00I 117.9(3) . . ?
C00L C00K C00J 100.5(3) . . ?
C00O C00L C00K 132.3(3) . . ?
C00O C00L C00U 118.3(3) . . ?
C00U C00L C00K 109.0(3) . . ?
C00I C00M H00M 123.0 . . ?
C00I C00M C00P 114.0(3) . . ?
C00P C00M H00M 123.0 . . ?
C00S C00N C00H 113.7(3) . . ?
C00S C00N C012 117.3(4) . . ?
C012 C00N C00H 129.0(4) . . ?
C00L C00O H00O 120.7 . . ?
C00L C00O C00X 118.6(3) . . ?
C00X C00O H00O 120.7 . . ?
C00G C00P H00P 107.4 . . ?
C00M C00P C00G 100.8(3) . . ?
C00M C00P H00P 107.4 . . ?
C00M C00P C00R 117.6(3) . . ?
C00R C00P C00G 115.5(3) . . ?
C00R C00P H00P 107.4 . . ?
C00Z C00Q S02 120.1(3) . . ?
C013 C00Q S02 120.4(3) . . ?
C013 C00Q C00Z 119.4(4) . . ?
C00V C00R C00P 121.2(4) . . ?
C00V C00R C010 118.1(4) . . ?
C010 C00R C00P 120.7(4) . . ?
C00N C00S S01 112.7(3) . . ?
C011 C00S S01 123.4(3) . . ?
C011 C00S C00N 124.0(4) . . ?
O00D C00T C00I 112.4(3) . . ?
O00F C00T O00D 123.6(4) . . ?
O00F C00T C00I 124.0(4) . . ?
N00E C00U C00L 109.9(3) . . ?
C00W C00U N00E 127.5(3) . . ?
C00W C00U C00L 122.4(4) . . ?
C00R C00V H00V 119.6 . . ?
C00R C00V C016 120.8(4) . . ?
C016 C00V H00V 119.6 . . ?
C00U C00W H00W 120.9 . . ?
C00U C00W C00Y 118.1(4) . . ?
C00Y C00W H00W 120.9 . . ?
C00O C00X Cl03 118.7(3) . . ?
C00Y C00X Cl03 119.2(3) . . ?
C00Y C00X C00O 122.1(4) . . ?
C00W C00Y H00Y 119.9 . . ?
C00X C00Y C00W 120.2(4) . . ?
C00X C00Y H00Y 119.9 . . ?
C00Q C00Z H00Z 119.6 . . ?
C01A C00Z C00Q 120.8(4) . . ?
C01A C00Z H00Z 119.6 . . ?
C00R C010 H010 119.8 . . ?
C01B C010 C00R 120.4(5) . . ?
C01B C010 H010 119.8 . . ?
C00S C011 H011 121.1 . . ?
C00S C011 C015 117.8(4) . . ?
C015 C011 H011 121.1 . . ?
C00N C012 H012 120.4 . . ?
C018 C012 C00N 119.1(4) . . ?
C018 C012 H012 120.4 . . ?
C00Q C013 H013 120.3 . . ?
C01D C013 C00Q 119.3(5) . . ?
C01D C013 H013 120.3 . . ?
N00E C014 H01A 109.5 . . ?
N00E C014 H01B 109.5 . . ?
N00E C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C011 C015 H015 119.7 . . ?
C011 C015 C018 120.6(4) . . ?
C018 C015 H015 119.7 . . ?
C00V C016 H016 120.0 . . ?
C019 C016 C00V 120.0(5) . . ?
C019 C016 H016 120.0 . . ?
C012 C018 H018 119.4 . . ?
C015 C018 C012 121.3(4) . . ?
C015 C018 H018 119.4 . . ?
C016 C019 H019 120.0 . . ?
C01B C019 C016 120.0(5) . . ?
C01B C019 H019 120.0 . . ?
C00Z C01A H01D 119.6 . . ?
C00Z C01A C01C 120.8(5) . . ?
C01C C01A H01D 119.6 . . ?
C010 C01B H01E 119.6 . . ?
C019 C01B C010 120.8(5) . . ?
C019 C01B H01E 119.6 . . ?
C01A C01C C01F 120.0(6) . . ?
C01D C01C C01A 117.7(5) . . ?
C01D C01C C01F 122.3(6) . . ?
C013 C01D C01C 121.8(5) . . ?
C013 C01D H01F 119.1 . . ?
C01C C01D H01F 119.1 . . ?
O00D C01E H01G 110.2 . . ?
O00D C01E H01H 110.2 . . ?
H01G C01E H01H 108.5 . . ?
C01I C01E O00D 107.3(6) . . ?
C01I C01E H01G 110.2 . . ?
C01I C01E H01H 110.2 . . ?
C01C C01F H01I 109.5 . . ?
C01C C01F H01J 109.5 . . ?
C01C C01F H01K 109.5 . . ?
H01I C01F H01J 109.5 . . ?
H01I C01F H01K 109.5 . . ?
H01J C01F H01K 109.5 . . ?
C01E C01I H01L 109.5 . . ?
C01E C01I H01M 109.5 . . ?
C01E C01I H01N 109.5 . . ?
H01L C01I H01M 109.5 . . ?
H01L C01I H01N 109.5 . . ?
H01M C01I H01N 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
S01 C00G C00H N00B -165.1(2) . . . . ?
S01 C00G C00H C00N 18.7(3) . . . . ?
S01 C00G C00K C00I -148.6(2) . . . . ?
S01 C00G C00K C00J -34.5(3) . . . . ?
S01 C00G C00K C00L 80.4(3) . . . . ?
S01 C00G C00P C00M 149.5(2) . . . . ?
S01 C00G C00P C00R -82.6(3) . . . . ?
S01 C00S C011 C015 180.0(3) . . . . ?
S02 N00B C00H C00G -175.9(2) . . . . ?
S02 N00B C00H C00N -0.7(5) . . . . ?
S02 C00Q C00Z C01A -179.7(3) . . . . ?
S02 C00Q C013 C01D -179.9(4) . . . . ?
Cl03 C00X C00Y C00W 178.2(3) . . . . ?
O007 S01 C00G C00H 95.5(2) . . . . ?
O007 S01 C00G C00K -31.8(3) . . . . ?
O007 S01 C00G C00P -148.6(2) . . . . ?
O007 S01 C00S C00N -100.5(3) . . . . ?
O007 S01 C00S C011 79.0(3) . . . . ?
O008 C00J C00K C00G -55.3(5) . . . . ?
O008 C00J C00K C00I 53.5(5) . . . . ?
O008 C00J C00K C00L 177.9(4) . . . . ?
O009 S02 N00B C00H 65.0(3) . . . . ?
O009 S02 C00Q C00Z 30.9(4) . . . . ?
O009 S02 C00Q C013 -147.3(3) . . . . ?
O00A S01 C00G C00H -130.3(2) . . . . ?
O00A S01 C00G C00K 102.5(3) . . . . ?
O00A S01 C00G C00P -14.4(3) . . . . ?
O00A S01 C00S C00N 127.5(3) . . . . ?
O00A S01 C00S C011 -53.0(4) . . . . ?
N00B S02 C00Q C00Z -83.8(3) . . . . ?
N00B S02 C00Q C013 97.9(4) . . . . ?
N00B C00H C00N C00S 173.1(3) . . . . ?
N00B C00H C00N C012 -9.5(6) . . . . ?
O00C S02 N00B C00H -67.5(3) . . . . ?
O00C S02 C00Q C00Z 162.1(3) . . . . ?
O00C S02 C00Q C013 -16.2(4) . . . . ?
N00E C00J C00K C00G 123.0(3) . . . . ?
N00E C00J C00K C00I -128.3(3) . . . . ?
N00E C00J C00K C00L -3.9(4) . . . . ?
N00E C00U C00W C00Y -171.9(4) . . . . ?
C00G S01 C00S C00N 12.1(3) . . . . ?
C00G S01 C00S C011 -168.4(3) . . . . ?
C00G C00H C00N C00S -11.6(4) . . . . ?
C00G C00H C00N C012 165.8(4) . . . . ?
C00G C00K C00L C00O 72.5(5) . . . . ?
C00G C00K C00L C00U -115.7(3) . . . . ?
C00G C00P C00R C00V -90.4(4) . . . . ?
C00G C00P C00R C010 88.3(4) . . . . ?
C00H C00G C00K C00I 90.8(3) . . . . ?
C00H C00G C00K C00J -155.1(3) . . . . ?
C00H C00G C00K C00L -40.2(4) . . . . ?
C00H C00G C00P C00M -97.1(3) . . . . ?
C00H C00G C00P C00R 30.8(4) . . . . ?
C00H C00N C00S S01 -2.1(4) . . . . ?
C00H C00N C00S C011 178.4(3) . . . . ?
C00H C00N C012 C018 -177.7(4) . . . . ?
C00I C00K C00L C00O -50.3(5) . . . . ?
C00I C00K C00L C00U 121.5(3) . . . . ?
C00I C00M C00P C00G -16.5(4) . . . . ?
C00I C00M C00P C00R -143.0(3) . . . . ?
C00J N00E C00U C00L -0.2(4) . . . . ?
C00J N00E C00U C00W 175.0(4) . . . . ?
C00J C00K C00L C00O -168.2(4) . . . . ?
C00J C00K C00L C00U 3.7(4) . . . . ?
C00K C00G C00H N00B -39.6(4) . . . . ?
C00K C00G C00H C00N 144.2(3) . . . . ?
C00K C00G C00P C00M 27.1(3) . . . . ?
C00K C00G C00P C00R 154.9(3) . . . . ?
C00K C00I C00M C00P -1.7(4) . . . . ?
C00K C00I C00T O00D 163.6(3) . . . . ?
C00K C00I C00T O00F -16.0(6) . . . . ?
C00K C00L C00O C00X 174.5(4) . . . . ?
C00K C00L C00U N00E -2.5(4) . . . . ?
C00K C00L C00U C00W -177.9(4) . . . . ?
C00L C00O C00X Cl03 179.7(3) . . . . ?
C00L C00O C00X C00Y 0.0(6) . . . . ?
C00L C00U C00W C00Y 2.8(6) . . . . ?
C00M C00I C00K C00G 19.3(4) . . . . ?
C00M C00I C00K C00J -95.2(4) . . . . ?
C00M C00I C00K C00L 151.5(3) . . . . ?
C00M C00I C00T O00D -28.1(5) . . . . ?
C00M C00I C00T O00F 152.2(4) . . . . ?
C00M C00P C00R C00V 28.5(5) . . . . ?
C00M C00P C00R C010 -152.8(3) . . . . ?
C00N C00S C011 C015 -0.6(6) . . . . ?
C00N C012 C018 C015 0.0(7) . . . . ?
C00O C00L C00U N00E 170.7(3) . . . . ?
C00O C00L C00U C00W -4.8(5) . . . . ?
C00O C00X C00Y C00W -2.1(6) . . . . ?
C00P C00G C00H N00B 76.9(3) . . . . ?
C00P C00G C00H C00N -99.3(3) . . . . ?
C00P C00G C00K C00I -27.8(3) . . . . ?
C00P C00G C00K C00J 86.3(3) . . . . ?
C00P C00G C00K C00L -158.8(3) . . . . ?
C00P C00R C00V C016 176.6(3) . . . . ?
C00P C00R C010 C01B -176.1(4) . . . . ?
C00Q S02 N00B C00H 178.3(3) . . . . ?
C00Q C00Z C01A C01C 0.0(7) . . . . ?
C00Q C013 C01D C01C -0.8(8) . . . . ?
C00R C00V C016 C019 0.9(6) . . . . ?
C00R C010 C01B C019 -1.9(7) . . . . ?
C00S S01 C00G C00H -17.1(2) . . . . ?
C00S S01 C00G C00K -144.4(2) . . . . ?
C00S S01 C00G C00P 98.7(2) . . . . ?
C00S C00N C012 C018 -0.3(6) . . . . ?
C00S C011 C015 C018 0.3(6) . . . . ?
C00T O00D C01E C01I 86.3(8) . . . . ?
C00T C00I C00K C00G -170.7(3) . . . . ?
C00T C00I C00K C00J 74.8(4) . . . . ?
C00T C00I C00K C00L -38.5(4) . . . . ?
C00T C00I C00M C00P -170.7(3) . . . . ?
C00U N00E C00J O008 -179.1(4) . . . . ?
C00U N00E C00J C00K 2.7(4) . . . . ?
C00U C00L C00O C00X 3.3(5) . . . . ?
C00U C00W C00Y C00X 0.7(6) . . . . ?
C00V C00R C010 C01B 2.6(6) . . . . ?
C00V C016 C019 C01B 0.0(7) . . . . ?
C00Z C00Q C013 C01D 1.8(7) . . . . ?
C00Z C01A C01C C01D 1.0(7) . . . . ?
C00Z C01A C01C C01F -178.4(5) . . . . ?
C010 C00R C00V C016 -2.2(6) . . . . ?
C011 C015 C018 C012 0.0(7) . . . . ?
C012 C00N C00S S01 -179.9(3) . . . . ?
C012 C00N C00S C011 0.6(5) . . . . ?
C013 C00Q C00Z C01A -1.4(6) . . . . ?
C014 N00E C00J O008 7.8(6) . . . . ?
C014 N00E C00J C00K -170.4(3) . . . . ?
C014 N00E C00U C00L 172.9(4) . . . . ?
C014 N00E C00U C00W -11.9(6) . . . . ?
C016 C019 C01B C010 0.5(8) . . . . ?
C01A C01C C01D C013 -0.6(8) . . . . ?
C01E O00D C00T O00F 1.8(6) . . . . ?
C01E O00D C00T C00I -177.9(4) . . . . ?
C01F C01C C01D C013 178.8(5) . . . . ?

_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 2.378
_oxdiff_exptl_absorpt_empirical_full_min 0.436
####################################################################### 
# 
# 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_exp_285_sq
_database_code_depnum_ccdc_archive 'CCDC 2092583'
loop_
_audit_author_name
_audit_author_address
'xiangtai meng'
;Tianjin university of technology
China
;
_audit_update_record             
;
2021-06-27 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_audit_creation_date             2021-06-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H29 Cl N2 O5 S2'
_chemical_formula_sum            'C36 H29 Cl N2 O5 S2'
_chemical_formula_weight         669.18
_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'
Cl Cl 0.3639 0.7018 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.0158(8)
_cell_length_b                   10.2669(3)
_cell_length_c                   18.2254(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.556(4)
_cell_angle_gamma                90
_cell_volume                     3728.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7329
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.7600
_cell_measurement_theta_min      2.2030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_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  0.0710
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35691
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.751
_diffrn_reflns_theta_min         2.218
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00  66.00   0.50    0.50    --   40.90 -77.00  90.00   50
  2  ω     99.00 125.00   0.50    0.50    --   40.90  77.00-180.00   52
  3  ω     16.00  84.00   0.50    0.50    --   40.90  65.00 120.00  136
  4  ω    -48.00  -9.00   0.50    0.50    --   40.90 -82.00 -60.00   78
  5  ω    -42.00  64.00   0.50    0.50    --   40.90 -82.00-150.00  212
  6  ω    -49.00  56.00   0.50    0.50    --   40.90 -11.00   0.00  210
  7  ω    -43.00  14.00   0.50    0.50    --   40.90 -82.00 -16.42  114
  8  ω     18.00  70.00   0.50    0.50    --   40.90 -54.00-150.00  104
  9  ω     -4.00  64.00   0.50    0.50    --   40.90 -82.00 -90.00  136
 10  ω     14.00  66.00   0.50    0.50    --   40.90 -82.00 -60.00  104
 11  ω     10.00  68.00   0.50    0.50    --   40.90 -82.00 150.00  116
 12  ω      7.00  68.00   0.50    0.50    --   40.90 -82.00  60.00  122
 13  ω    -49.00  11.00   0.50    0.50    --   40.90 -77.00  90.00  120
 14  ω    -43.00 -18.00   0.50    0.50    --   40.90 -82.00 150.00   50
 15  ω     80.00 130.00   0.50    0.50    --   40.90 -11.00   0.00  100
 16  ω     22.00  68.00   0.50    0.50    --   40.90 -82.00 -16.42   92
 17  ω     22.00  89.00   0.50    0.50    --   40.90  65.00  30.00  134
 18  ω     69.00 125.00   0.50    0.50    --   40.90  77.00 -60.00  112
 19  ω     43.00  68.00   0.50    0.50    --   40.90 -82.00   0.00   50
 20  ω    101.00 126.00   0.50    0.50    --   40.90  65.00  30.00   50
 21  ω     18.00  43.00   0.50    0.50    --   40.90  77.00-180.00   50
 22  ω     56.00  81.00   0.50    0.50    --   40.90  77.00-180.00   50
 23  ω     44.00  98.00   0.50    0.50    --   93.40 -82.00  60.00  108
 24  ω      4.00 109.00   0.50    0.50    --   93.40 -82.00 -30.00  210
 25  ω      4.00 167.00   0.50    0.50    --   93.40 -17.00 -30.00  326
 26  ω    137.00 180.00   0.50    0.50    --   93.40  68.00 120.00   86
 27  ω     92.00 118.00   0.50    0.50    --   93.40  68.00 120.00   52
 28  ω      4.00  96.00   0.50    0.50    --   93.40 -82.00-180.00  184
 29  ω     39.00  94.00   0.50    0.50    --   93.40 -82.00-120.00  110
 30  ω     54.00 100.00   0.50    0.50    --   93.40 -82.00 120.00   92
 31  ω      4.00 131.00   0.50    0.50    --   93.40 -33.00 150.00  254
 32  ω     60.00 127.00   0.50    0.50    --   93.40 -50.00 -60.00  134
 33  ω     66.00 183.00   0.50    0.50    --   93.40  59.00 150.00  234
 34  ω     66.00 106.00   0.50    0.50    --   93.40 -82.00   0.00   80
 35  ω      4.00  30.00   0.50    0.50    --   93.40 -50.00 -60.00   52
 36  ω     34.00  61.00   0.50    0.50    --   93.40 -77.00 150.00   54
 37  ω     24.00  97.00   0.50    0.50    --   93.40 -82.00  90.00  146
 38  ω     10.00 145.00   0.50    0.50    --   93.40   8.00 -60.00  270
 39  ω     71.00 101.00   0.50    0.50    --   93.40 -82.00-150.00   60
 40  ω     68.00  95.00   0.50    0.50    --   93.40 -82.00 150.00   54
 41  ω     32.00  66.00   0.50    0.50    --   93.40 -82.00-150.00   68
 42  ω     32.00  95.00   0.50    0.50    --   93.40 -82.00 -90.00  126
 43  ω     66.00  96.00   0.50    0.50    --   93.40 -82.00 -60.00   60
 44  ω     53.00  78.00   0.50    0.50    --   93.40 -82.00  30.00   50
 45  ω     15.00  49.00   0.50    0.50    --   93.40 -59.00  90.00   68
 46  ω     17.00  63.00   0.50    0.50    --   93.40 -82.00 -60.00   92
;
_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      0.0766083000
_diffrn_orient_matrix_UB_12      0.0028620000
_diffrn_orient_matrix_UB_13      0.0171822000
_diffrn_orient_matrix_UB_21      -0.0057689000
_diffrn_orient_matrix_UB_22      -0.1122060000
_diffrn_orient_matrix_UB_23      -0.0578771000
_diffrn_orient_matrix_UB_31      -0.0082874000
_diffrn_orient_matrix_UB_32      0.0996199000
_diffrn_orient_matrix_UB_33      -0.0656847000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4612
_reflns_number_total             6709
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.045
_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)+(0.0709P)²+1.9153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1793
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01B(H01E,H01F)
2.b Aromatic/amide H refined with riding coordinates:
 N008(H008), C00N(H00N), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00V(H00V), C00W(H00W), C00X(H00X), C010(H010), C011(H011), C013(H013),
 C014(H014), C015(H015), C017(H017), C018(H018), C01A(H01D), C01C(H01G)
2.c Idealised Me refined as rotating group:
 C016(H01A,H01B,H01C), C01E(H01H,H01I,H01J), C01F(H01K,H01L,H01M)
;
_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
S01 S 0.19420(4) 0.26424(8) 0.65551(5) 0.0573(2) Uani 1 1 d . . . . .
S02 S 0.25623(5) 0.79880(9) 0.75008(5) 0.0697(3) Uani 1 1 d . . . . .
Cl03 Cl 0.51294(6) 0.40439(15) 0.82871(7) 0.1069(4) Uani 1 1 d . . . . .
O004 O 0.15812(13) 0.3295(2) 0.58543(12) 0.0696(7) Uani 1 1 d . . . . .
O005 O 0.23597(13) 0.1548(2) 0.65429(15) 0.0701(7) Uani 1 1 d . . . . .
O006 O 0.20705(15) 0.5081(3) 0.48134(14) 0.0761(7) Uani 1 1 d . . . . .
O007 O 0.35109(15) 0.8296(3) 0.51667(16) 0.0860(8) Uani 1 1 d . . . . .
N008 N 0.24333(13) 0.3708(2) 0.71243(14) 0.0521(6) Uani 1 1 d . . . . .
H008 H 0.279859 0.342665 0.745372 0.062 Uiso 1 1 calc R U . . .
N00A N 0.28716(17) 0.3567(3) 0.54140(17) 0.0683(8) Uani 1 1 d . . . . .
C00B C 0.23022(16) 0.5073(3) 0.71165(17) 0.0504(7) Uani 1 1 d . . . . .
C00C C 0.24513(16) 0.5838(3) 0.66036(17) 0.0523(7) Uani 1 1 d . . . . .
O00E O 0.37034(19) 0.6172(3) 0.5104(2) 0.1088(11) Uani 1 1 d . . . . .
C00F C 0.20568(16) 0.5592(3) 0.77375(17) 0.0545(8) Uani 1 1 d . . . . .
C00G C 0.13573(17) 0.2121(3) 0.70001(19) 0.0564(8) Uani 1 1 d . . . . .
C00H C 0.28928(18) 0.5532(3) 0.60965(18) 0.0570(8) Uani 1 1 d . . . . .
C00I C 0.34913(18) 0.4679(3) 0.6496(2) 0.0603(8) Uani 1 1 d . . . . .
C00J C 0.21593(18) 0.6910(3) 0.79584(18) 0.0602(8) Uani 1 1 d . . . . .
C00K C 0.22624(19) 0.7279(3) 0.65270(19) 0.0595(8) Uani 1 1 d . . . . .
C00L C 0.15217(19) 0.7549(3) 0.61191(19) 0.0602(8) Uani 1 1 d . . . . .
C00M C 0.30380(19) 0.6890(4) 0.5858(2) 0.0648(9) Uani 1 1 d . . . . .
C00N C 0.17801(19) 0.4791(4) 0.8170(2) 0.0664(9) Uani 1 1 d . . . . .
H00N H 0.171793 0.391093 0.804752 0.080 Uiso 1 1 calc R U . . .
C00O C 0.3443(2) 0.3530(4) 0.6081(2) 0.0660(9) Uani 1 1 d . . . . .
C00P C 0.2545(2) 0.4727(4) 0.5356(2) 0.0638(9) Uani 1 1 d . . . . .
C00Q C 0.15498(19) 0.1288(3) 0.7631(2) 0.0663(9) Uani 1 1 d . . . . .
H00Q H 0.198800 0.097822 0.781458 0.080 Uiso 1 1 calc R U . . .
C00R C 0.40017(18) 0.4861(4) 0.7178(2) 0.0675(9) Uani 1 1 d . . . . .
H00R H 0.403618 0.562357 0.746404 0.081 Uiso 1 1 calc R U . . .
C00S C 0.2696(2) 0.7804(4) 0.6078(2) 0.0675(10) Uani 1 1 d . . . . .
H00S H 0.272056 0.868362 0.596741 0.081 Uiso 1 1 calc R U . . .
C00T C 0.1117(2) 0.6627(4) 0.5646(2) 0.0676(9) Uani 1 1 d . . . . .
H00T H 0.129360 0.581496 0.559155 0.081 Uiso 1 1 calc R U . . .
C00U C 0.3457(2) 0.7051(4) 0.5345(2) 0.0774(11) Uani 1 1 d . . . . .
C00V C 0.0710(2) 0.2558(4) 0.6728(2) 0.0761(11) Uani 1 1 d . . . . .
H00V H 0.057809 0.311653 0.630420 0.091 Uiso 1 1 calc R U . . .
C00W C 0.1977(2) 0.7370(4) 0.8579(2) 0.0735(11) Uani 1 1 d . . . . .
H00W H 0.204483 0.824292 0.871770 0.088 Uiso 1 1 calc R U . . .
C00X C 0.1595(2) 0.5284(5) 0.8781(2) 0.0792(11) Uani 1 1 d . . . . .
H00X H 0.139625 0.473602 0.905195 0.095 Uiso 1 1 calc R U . . .
C00Y C 0.4465(2) 0.3856(5) 0.7424(2) 0.0774(11) Uani 1 1 d . . . . .
C00Z C 0.0435(2) 0.1347(4) 0.7714(3) 0.0812(11) Uani 1 1 d . . . . .
C010 C 0.1090(2) 0.0923(4) 0.7983(2) 0.0789(11) Uani 1 1 d . . . . .
H010 H 0.122394 0.037715 0.841176 0.095 Uiso 1 1 calc R U . . .
C011 C 0.1700(2) 0.6561(5) 0.8990(2) 0.0825(12) Uani 1 1 d . . . . .
H011 H 0.158454 0.687929 0.940835 0.099 Uiso 1 1 calc R U . . .
C013 C 0.3901(2) 0.2544(4) 0.6328(3) 0.0816(12) Uani 1 1 d . . . . .
H013 H 0.386487 0.177707 0.604584 0.098 Uiso 1 1 calc R U . . .
C014 C 0.0457(2) 0.6895(4) 0.5256(2) 0.0814(12) Uani 1 1 d . . . . .
H014 H 0.019201 0.626699 0.493150 0.098 Uiso 1 1 calc R U . . .
C015 C 0.4417(2) 0.2730(5) 0.7009(3) 0.0847(12) Uani 1 1 d . . . . .
H015 H 0.473696 0.207975 0.718960 0.102 Uiso 1 1 calc R U . . .
C016 C 0.2646(3) 0.2517(4) 0.4864(2) 0.0898(13) Uani 1 1 d . . . . .
H01A H 0.293908 0.244644 0.455555 0.135 Uiso 1 1 calc R U . . .
H01B H 0.219753 0.269326 0.453526 0.135 Uiso 1 1 calc R U . . .
H01C H 0.265220 0.171527 0.513721 0.135 Uiso 1 1 calc R U . . .
C017 C 0.0251(2) 0.2167(5) 0.7085(3) 0.0927(13) Uani 1 1 d . . . . .
H017 H -0.018894 0.246315 0.689582 0.111 Uiso 1 1 calc R U . . .
C018 C 0.1253(2) 0.8749(4) 0.6176(3) 0.0937(14) Uani 1 1 d . . . . .
H018 H 0.152294 0.939975 0.647192 0.112 Uiso 1 1 calc R U . . .
C01A C 0.0184(3) 0.8065(5) 0.5335(3) 0.1066(16) Uani 1 1 d . . . . .
H01D H -0.026829 0.822803 0.508013 0.128 Uiso 1 1 calc R U . . .
C01B C 0.3855(3) 0.8532(5) 0.4603(3) 0.1030(15) Uani 1 1 d . . . . .
H01E H 0.431487 0.822538 0.480664 0.124 Uiso 1 1 calc R U . . .
H01F H 0.363461 0.805280 0.413223 0.124 Uiso 1 1 calc R U . . .
C01C C 0.0576(3) 0.8995(5) 0.5791(3) 0.123(2) Uani 1 1 d . . . . .
H01G H 0.039256 0.979939 0.584564 0.147 Uiso 1 1 calc R U . . .
C01E C -0.0077(3) 0.0915(7) 0.8085(4) 0.142(2) Uani 1 1 d . . . . .
H01H H -0.021301 0.003769 0.793094 0.212 Uiso 1 1 calc R U . . .
H01I H -0.046044 0.147971 0.792275 0.212 Uiso 1 1 calc R U . . .
H01J H 0.011717 0.095367 0.863806 0.212 Uiso 1 1 calc R U . . .
C01F C 0.3852(4) 0.9825(6) 0.4442(4) 0.159(3) Uani 1 1 d . . . . .
H01K H 0.397741 0.994907 0.398492 0.238 Uiso 1 1 calc R U . . .
H01L H 0.416539 1.026846 0.486954 0.238 Uiso 1 1 calc R U . . .
H01M H 0.340971 1.016964 0.435910 0.238 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 O004 1.428(2) . ?
S01 O005 1.431(2) . ?
S01 N008 1.630(3) . ?
S01 C00G 1.757(4) . ?
S02 C00J 1.757(4) . ?
S02 C00K 1.834(3) . ?
Cl03 C00Y 1.750(4) . ?
O006 C00P 1.216(4) . ?
O007 C00U 1.333(5) . ?
O007 C01B 1.452(5) . ?
N008 H008 0.8600 . ?
N008 C00B 1.427(4) . ?
N00A C00O 1.412(5) . ?
N00A C00P 1.362(5) . ?
N00A C016 1.444(5) . ?
C00B C00C 1.332(4) . ?
C00B C00F 1.484(4) . ?
C00C C00H 1.536(5) . ?
C00C C00K 1.527(4) . ?
O00E C00U 1.191(5) . ?
C00F C00J 1.409(5) . ?
C00F C00N 1.388(5) . ?
C00G C00Q 1.387(5) . ?
C00G C00V 1.368(5) . ?
C00H C00I 1.515(5) . ?
C00H C00M 1.521(5) . ?
C00H C00P 1.552(5) . ?
C00I C00O 1.387(5) . ?
C00I C00R 1.372(5) . ?
C00J C00W 1.387(5) . ?
C00K C00L 1.522(5) . ?
C00K C00S 1.505(5) . ?
C00L C00T 1.376(5) . ?
C00L C018 1.373(5) . ?
C00M C00S 1.320(5) . ?
C00M C00U 1.484(6) . ?
C00N H00N 0.9300 . ?
C00N C00X 1.388(5) . ?
C00O C013 1.371(5) . ?
C00Q H00Q 0.9300 . ?
C00Q C010 1.370(5) . ?
C00R H00R 0.9300 . ?
C00R C00Y 1.392(6) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C014 1.372(5) . ?
C00V H00V 0.9300 . ?
C00V C017 1.383(6) . ?
C00W H00W 0.9300 . ?
C00W C011 1.366(6) . ?
C00X H00X 0.9300 . ?
C00X C011 1.364(6) . ?
C00Y C015 1.368(6) . ?
C00Z C010 1.378(6) . ?
C00Z C017 1.376(6) . ?
C00Z C01E 1.507(6) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C013 H013 0.9300 . ?
C013 C015 1.377(6) . ?
C014 H014 0.9300 . ?
C014 C01A 1.359(6) . ?
C015 H015 0.9300 . ?
C016 H01A 0.9600 . ?
C016 H01B 0.9600 . ?
C016 H01C 0.9600 . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01C 1.394(7) . ?
C01A H01D 0.9300 . ?
C01A C01C 1.358(7) . ?
C01B H01E 0.9700 . ?
C01B H01F 0.9700 . ?
C01B C01F 1.359(7) . ?
C01C H01G 0.9300 . ?
C01E H01H 0.9600 . ?
C01E H01I 0.9600 . ?
C01E H01J 0.9600 . ?
C01F H01K 0.9600 . ?
C01F H01L 0.9600 . ?
C01F H01M 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
O004 S01 O005 120.55(15) . . ?
O004 S01 N008 107.65(14) . . ?
O004 S01 C00G 107.78(16) . . ?
O005 S01 N008 105.63(15) . . ?
O005 S01 C00G 106.90(15) . . ?
N008 S01 C00G 107.75(14) . . ?
C00J S02 C00K 98.07(16) . . ?
C00U O007 C01B 115.6(4) . . ?
S01 N008 H008 117.6 . . ?
C00B N008 S01 124.8(2) . . ?
C00B N008 H008 117.6 . . ?
C00O N00A C016 125.4(3) . . ?
C00P N00A C00O 111.0(3) . . ?
C00P N00A C016 123.6(4) . . ?
N008 C00B C00F 117.2(3) . . ?
C00C C00B N008 119.9(3) . . ?
C00C C00B C00F 122.7(3) . . ?
C00B C00C C00H 128.6(3) . . ?
C00B C00C C00K 121.5(3) . . ?
C00K C00C C00H 109.4(3) . . ?
C00J C00F C00B 120.3(3) . . ?
C00N C00F C00B 122.0(3) . . ?
C00N C00F C00J 117.4(3) . . ?
C00Q C00G S01 120.6(3) . . ?
C00V C00G S01 119.6(3) . . ?
C00V C00G C00Q 119.8(3) . . ?
C00C C00H C00P 115.1(3) . . ?
C00I C00H C00C 113.4(3) . . ?
C00I C00H C00M 117.1(3) . . ?
C00I C00H C00P 101.5(3) . . ?
C00M C00H C00C 101.5(3) . . ?
C00M C00H C00P 108.8(3) . . ?
C00O C00I C00H 108.9(3) . . ?
C00R C00I C00H 130.3(3) . . ?
C00R C00I C00O 120.7(4) . . ?
C00F C00J S02 121.5(3) . . ?
C00W C00J S02 118.2(3) . . ?
C00W C00J C00F 120.2(3) . . ?
C00C C00K S02 107.3(2) . . ?
C00L C00K S02 112.6(2) . . ?
C00L C00K C00C 114.6(3) . . ?
C00S C00K S02 107.6(2) . . ?
C00S C00K C00C 102.2(3) . . ?
C00S C00K C00L 111.8(3) . . ?
C00T C00L C00K 120.8(3) . . ?
C018 C00L C00K 120.5(3) . . ?
C018 C00L C00T 118.5(4) . . ?
C00S C00M C00H 112.7(3) . . ?
C00S C00M C00U 127.1(4) . . ?
C00U C00M C00H 119.7(3) . . ?
C00F C00N H00N 119.5 . . ?
C00X C00N C00F 121.0(4) . . ?
C00X C00N H00N 119.5 . . ?
C00I C00O N00A 110.0(3) . . ?
C013 C00O N00A 128.2(4) . . ?
C013 C00O C00I 121.9(4) . . ?
O006 C00P N00A 125.9(3) . . ?
O006 C00P C00H 125.9(3) . . ?
N00A C00P C00H 108.2(3) . . ?
C00G C00Q H00Q 120.2 . . ?
C010 C00Q C00G 119.6(4) . . ?
C010 C00Q H00Q 120.2 . . ?
C00I C00R H00R 121.5 . . ?
C00I C00R C00Y 117.1(4) . . ?
C00Y C00R H00R 121.5 . . ?
C00K C00S H00S 123.4 . . ?
C00M C00S C00K 113.2(3) . . ?
C00M C00S H00S 123.4 . . ?
C00L C00T H00T 119.7 . . ?
C014 C00T C00L 120.5(4) . . ?
C014 C00T H00T 119.7 . . ?
O007 C00U C00M 111.9(4) . . ?
O00E C00U O007 123.8(4) . . ?
O00E C00U C00M 124.2(4) . . ?
C00G C00V H00V 120.1 . . ?
C00G C00V C017 119.7(4) . . ?
C017 C00V H00V 120.1 . . ?
C00J C00W H00W 119.4 . . ?
C011 C00W C00J 121.1(4) . . ?
C011 C00W H00W 119.4 . . ?
C00N C00X H00X 119.6 . . ?
C011 C00X C00N 120.8(4) . . ?
C011 C00X H00X 119.6 . . ?
C00R C00Y Cl03 118.9(4) . . ?
C015 C00Y Cl03 119.2(4) . . ?
C015 C00Y C00R 121.9(4) . . ?
C010 C00Z C01E 121.6(5) . . ?
C017 C00Z C010 118.2(4) . . ?
C017 C00Z C01E 120.2(5) . . ?
C00Q C010 C00Z 121.5(4) . . ?
C00Q C010 H010 119.3 . . ?
C00Z C010 H010 119.3 . . ?
C00W C011 H011 120.3 . . ?
C00X C011 C00W 119.4(4) . . ?
C00X C011 H011 120.3 . . ?
C00O C013 H013 121.2 . . ?
C00O C013 C015 117.5(4) . . ?
C015 C013 H013 121.2 . . ?
C00T C014 H014 119.5 . . ?
C01A C014 C00T 120.9(4) . . ?
C01A C014 H014 119.5 . . ?
C00Y C015 C013 120.9(4) . . ?
C00Y C015 H015 119.5 . . ?
C013 C015 H015 119.5 . . ?
N00A C016 H01A 109.5 . . ?
N00A C016 H01B 109.5 . . ?
N00A C016 H01C 109.5 . . ?
H01A C016 H01B 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
C00V C017 H017 119.4 . . ?
C00Z C017 C00V 121.2(4) . . ?
C00Z C017 H017 119.4 . . ?
C00L C018 H018 119.9 . . ?
C00L C018 C01C 120.2(4) . . ?
C01C C018 H018 119.9 . . ?
C014 C01A H01D 120.3 . . ?
C01C C01A C014 119.5(5) . . ?
C01C C01A H01D 120.3 . . ?
O007 C01B H01E 109.6 . . ?
O007 C01B H01F 109.6 . . ?
H01E C01B H01F 108.1 . . ?
C01F C01B O007 110.2(5) . . ?
C01F C01B H01E 109.6 . . ?
C01F C01B H01F 109.6 . . ?
C018 C01C H01G 119.9 . . ?
C01A C01C C018 120.3(4) . . ?
C01A C01C H01G 119.9 . . ?
C00Z C01E H01H 109.5 . . ?
C00Z C01E H01I 109.5 . . ?
C00Z C01E H01J 109.5 . . ?
H01H C01E H01I 109.5 . . ?
H01H C01E H01J 109.5 . . ?
H01I C01E H01J 109.5 . . ?
C01B C01F H01K 109.5 . . ?
C01B C01F H01L 109.5 . . ?
C01B C01F H01M 109.5 . . ?
H01K C01F H01L 109.5 . . ?
H01K C01F H01M 109.5 . . ?
H01L C01F H01M 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
S01 N008 C00B C00C -82.5(4) . . . . ?
S01 N008 C00B C00F 102.8(3) . . . . ?
S01 C00G C00Q C010 178.2(3) . . . . ?
S01 C00G C00V C017 -178.9(3) . . . . ?
S02 C00J C00W C011 -175.9(3) . . . . ?
S02 C00K C00L C00T -143.2(3) . . . . ?
S02 C00K C00L C018 41.0(4) . . . . ?
S02 C00K C00S C00M 117.5(3) . . . . ?
Cl03 C00Y C015 C013 179.8(3) . . . . ?
O004 S01 N008 C00B 28.3(3) . . . . ?
O004 S01 C00G C00Q 170.2(3) . . . . ?
O004 S01 C00G C00V -10.8(3) . . . . ?
O005 S01 N008 C00B 158.3(2) . . . . ?
O005 S01 C00G C00Q 39.2(3) . . . . ?
O005 S01 C00G C00V -141.7(3) . . . . ?
N008 S01 C00G C00Q -73.9(3) . . . . ?
N008 S01 C00G C00V 105.1(3) . . . . ?
N008 C00B C00C C00H -14.3(5) . . . . ?
N008 C00B C00C C00K 174.4(3) . . . . ?
N008 C00B C00F C00J 155.4(3) . . . . ?
N008 C00B C00F C00N -18.3(4) . . . . ?
N00A C00O C013 C015 -179.2(4) . . . . ?
C00B C00C C00H C00I -36.0(5) . . . . ?
C00B C00C C00H C00M -162.5(3) . . . . ?
C00B C00C C00H C00P 80.3(4) . . . . ?
C00B C00C C00K S02 50.7(4) . . . . ?
C00B C00C C00K C00L -75.0(4) . . . . ?
C00B C00C C00K C00S 163.8(3) . . . . ?
C00B C00F C00J S02 1.2(4) . . . . ?
C00B C00F C00J C00W -174.9(3) . . . . ?
C00B C00F C00N C00X 175.7(3) . . . . ?
C00C C00B C00F C00J -19.2(5) . . . . ?
C00C C00B C00F C00N 167.1(3) . . . . ?
C00C C00H C00I C00O 118.9(3) . . . . ?
C00C C00H C00I C00R -56.9(5) . . . . ?
C00C C00H C00M C00S -6.9(4) . . . . ?
C00C C00H C00M C00U -179.6(3) . . . . ?
C00C C00H C00P O006 64.5(4) . . . . ?
C00C C00H C00P N00A -116.7(3) . . . . ?
C00C C00K C00L C00T -20.3(5) . . . . ?
C00C C00K C00L C018 163.9(4) . . . . ?
C00C C00K C00S C00M 4.7(4) . . . . ?
C00F C00B C00C C00H 160.1(3) . . . . ?
C00F C00B C00C C00K -11.1(5) . . . . ?
C00F C00J C00W C011 0.4(6) . . . . ?
C00F C00N C00X C011 -2.2(6) . . . . ?
C00G S01 N008 C00B -87.7(3) . . . . ?
C00G C00Q C010 C00Z 1.2(6) . . . . ?
C00G C00V C017 C00Z 0.3(7) . . . . ?
C00H C00C C00K S02 -122.0(2) . . . . ?
C00H C00C C00K C00L 112.2(3) . . . . ?
C00H C00C C00K C00S -8.9(3) . . . . ?
C00H C00I C00O N00A 2.5(4) . . . . ?
C00H C00I C00O C013 -176.9(3) . . . . ?
C00H C00I C00R C00Y 176.1(3) . . . . ?
C00H C00M C00S C00K 1.5(4) . . . . ?
C00H C00M C00U O007 177.3(3) . . . . ?
C00H C00M C00U O00E -0.8(6) . . . . ?
C00I C00H C00M C00S -130.9(3) . . . . ?
C00I C00H C00M C00U 56.4(4) . . . . ?
C00I C00H C00P O006 -172.6(3) . . . . ?
C00I C00H C00P N00A 6.2(3) . . . . ?
C00I C00O C013 C015 0.1(6) . . . . ?
C00I C00R C00Y Cl03 179.6(3) . . . . ?
C00I C00R C00Y C015 -0.3(6) . . . . ?
C00J S02 C00K C00C -54.8(3) . . . . ?
C00J S02 C00K C00L 72.2(3) . . . . ?
C00J S02 C00K C00S -164.2(3) . . . . ?
C00J C00F C00N C00X 1.8(5) . . . . ?
C00J C00W C011 C00X -0.7(6) . . . . ?
C00K S02 C00J C00F 33.4(3) . . . . ?
C00K S02 C00J C00W -150.4(3) . . . . ?
C00K C00C C00H C00I 136.1(3) . . . . ?
C00K C00C C00H C00M 9.6(3) . . . . ?
C00K C00C C00H C00P -107.6(3) . . . . ?
C00K C00L C00T C014 -177.3(4) . . . . ?
C00K C00L C018 C01C 179.0(5) . . . . ?
C00L C00K C00S C00M -118.4(3) . . . . ?
C00L C00T C014 C01A -1.1(7) . . . . ?
C00L C018 C01C C01A -2.3(9) . . . . ?
C00M C00H C00I C00O -123.3(3) . . . . ?
C00M C00H C00I C00R 60.9(5) . . . . ?
C00M C00H C00P O006 -48.5(5) . . . . ?
C00M C00H C00P N00A 130.3(3) . . . . ?
C00N C00F C00J S02 175.2(3) . . . . ?
C00N C00F C00J C00W -0.9(5) . . . . ?
C00N C00X C011 C00W 1.6(7) . . . . ?
C00O N00A C00P O006 173.6(3) . . . . ?
C00O N00A C00P C00H -5.2(4) . . . . ?
C00O C00I C00R C00Y 0.7(5) . . . . ?
C00O C013 C015 C00Y 0.4(6) . . . . ?
C00P N00A C00O C00I 1.8(4) . . . . ?
C00P N00A C00O C013 -178.8(4) . . . . ?
C00P C00H C00I C00O -5.1(3) . . . . ?
C00P C00H C00I C00R 179.1(4) . . . . ?
C00P C00H C00M C00S 114.9(3) . . . . ?
C00P C00H C00M C00U -57.9(4) . . . . ?
C00Q C00G C00V C017 0.1(6) . . . . ?
C00R C00I C00O N00A 178.7(3) . . . . ?
C00R C00I C00O C013 -0.6(5) . . . . ?
C00R C00Y C015 C013 -0.3(6) . . . . ?
C00S C00K C00L C00T 95.5(4) . . . . ?
C00S C00K C00L C018 -80.3(4) . . . . ?
C00S C00M C00U O007 5.8(6) . . . . ?
C00S C00M C00U O00E -172.4(4) . . . . ?
C00T C00L C018 C01C 3.1(7) . . . . ?
C00T C014 C01A C01C 2.0(8) . . . . ?
C00U O007 C01B C01F 177.2(5) . . . . ?
C00U C00M C00S C00K 173.5(4) . . . . ?
C00V C00G C00Q C010 -0.9(5) . . . . ?
C010 C00Z C017 C00V 0.0(7) . . . . ?
C014 C01A C01C C018 -0.3(9) . . . . ?
C016 N00A C00O C00I -177.1(3) . . . . ?
C016 N00A C00O C013 2.2(6) . . . . ?
C016 N00A C00P O006 -7.4(6) . . . . ?
C016 N00A C00P C00H 173.8(3) . . . . ?
C017 C00Z C010 C00Q -0.8(6) . . . . ?
C018 C00L C00T C014 -1.5(6) . . . . ?
C01B O007 C00U O00E 4.2(7) . . . . ?
C01B O007 C00U C00M -173.9(4) . . . . ?
C01E C00Z C010 C00Q 178.2(4) . . . . ?
C01E C00Z C017 C00V -179.0(5) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 308 72 ' '
2 0.120 0.104 0.500 7 0 ' '
3 0.500 0.500 0.500 309 72 ' '
4 0.115 0.233 0.428 8 0 ' '
5 0.115 0.277 0.933 10 0 ' '
6 0.121 0.406 0.006 6 0 ' '
7 0.880 0.604 0.000 7 0 ' '
8 0.885 0.733 0.072 8 0 ' '
9 0.885 0.777 0.567 9 0 ' '
10 0.879 0.907 0.493 6 0 ' '

_platon_squeeze_void_probe_radius 1.20
_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 1.572
_oxdiff_exptl_absorpt_empirical_full_min 0.717
