# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

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

data_shhk_210520
_database_code_depnum_ccdc_archive 'CCDC 2105305'
loop_
_audit_author_name
_audit_author_address
'kuiyong Dong'
;SYSU
China
;
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_audit_creation_date             2021-05-26
_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         'C39 H37 Br N2 O5 S2'
_chemical_formula_sum            'C39 H37 Br N2 O5 S2'
_chemical_formula_weight         757.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOBr
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           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                   10.1834(2)
_cell_length_b                   12.1739(2)
_cell_length_c                   15.8758(2)
_cell_angle_alpha                92.9000(10)
_cell_angle_beta                 107.4510(10)
_cell_angle_gamma                105.810(2)
_cell_volume                     1787.67(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13112
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      75.5850
_cell_measurement_theta_min      2.9260
_shelx_estimated_absorpt_T_max   0.863
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    3.036
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.094
_diffrn_reflns_theta_min         2.949
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     82.00 109.00   0.50    2.00    --   46.62  21.00  63.00   54
  2  ω     91.00 176.00   0.50    8.00    --  105.44  21.00  63.00  170
  3  ω     90.00 177.00   0.50    8.00    --  105.44  30.00 150.00  174
  4  ω     68.00 110.00   0.50    8.00    --  105.44-125.00   0.00   84
  5  ω     69.00 110.00   0.50    8.00    --  105.44-125.00 -60.00   82
  6  ω     77.00 110.00   0.50    8.00    --  105.44-125.00-120.00   66
  7  ω     82.00 107.00   0.50    8.00    --  105.44 -77.00-180.00   50
  8  ω     42.00  68.00   0.50    8.00    --  105.44 -77.00-180.00   52
  9  ω     35.00  61.00   0.50    8.00    --  105.44 -61.00-120.00   52
 10  ω     33.00  72.00   0.50    8.00    --  105.44 -61.00 -90.00   78
 11  ω     34.00  73.00   0.50    8.00    --  105.44 -61.00-150.00   78
 12  ω     33.00  70.00   0.50    8.00    --  105.44 -61.00-180.00   74
 13  ω     66.00 120.00   0.50    2.00    --   46.62  38.00-120.00  108
 14  ω     89.00 164.00   0.50    8.00    --  105.44  77.00-180.00  150
 15  ω     34.00  64.00   0.50    2.00    --   46.62  21.00  63.00   60
 16  ω     37.00  72.00   0.50    8.00    --  105.44 -61.00  60.00   70
 17  ω     41.00  71.00   0.50    8.00    --  105.44 -61.00  30.00   60
 18  ω     34.00 102.00   0.50    8.00    --  105.44 -94.00   0.00  136
 19  ω     33.00  64.00   0.50    8.00    --  105.44-125.00   0.00   62
 20  ω     19.00  70.00   0.50    2.00    --   46.62-125.00 120.00  102
 21  ω     52.00 111.00   0.50    8.00    --  105.44-125.00 120.00  118
 22  ω    -24.00   6.00   0.50    2.00    --   46.62 -21.00-102.00   60
 23  ω    -63.00 -21.00   0.50    2.00    --  -46.62  57.00 -60.00   84
 24  ω    -16.00  25.00   0.50    2.00    --  -46.62  57.00 -60.00   82
 25  ω    -24.00  25.00   0.50    2.00    --  -46.62  19.00-150.00   98
 26  ω    -59.00 -30.00   0.50    8.00    -- -100.00 125.00 -60.00   58
 27  ω    -66.00 -41.00   0.50    8.00    -- -100.00 108.00  12.74   50
 28  ω    -67.00 -36.00   0.50    8.00    -- -100.00  61.00 -30.00   62
 29  ω    -26.00  30.00   0.50    2.00    --  -46.62  21.00  63.00  112
 30  ω    -69.00 -28.00   0.50    8.00    -- -100.00  61.00-120.00   82
 31  ω    -96.00 -40.00   0.50    2.00    --  -46.62 -21.00-102.00  112
 32  ω    -89.00 -14.00   0.50    2.00    --  -46.62 125.00 150.00  150
 33  ω    -94.00 -41.00   0.50    8.00    -- -100.00 125.00 150.00  106
 34  ω   -105.00 -49.00   0.50    8.00    -- -100.00 125.00  60.00  112
 35  ω   -103.00 -44.00   0.50    8.00    -- -100.00 125.00 120.00  118
 36  ω   -106.00 -46.00   0.50    8.00    -- -100.00 125.00  90.00  120
 37  ω   -107.00 -74.00   0.50    8.00    -- -100.00 108.00  12.74   66
 38  ω   -107.00 -75.00   0.50    8.00    -- -100.00 105.00 -11.63   64
 39  ω   -167.00-117.00   0.50    8.00    -- -100.00 -21.00-102.00  100
 40  ω   -172.00-121.00   0.50    8.00    -- -100.00 -61.00 -30.00  102
 41  ω   -173.00 -84.00   0.50    8.00    -- -100.00 -61.00  30.00  178
 42  ω   -167.00-105.00   0.50    8.00    -- -100.00 -61.00 150.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1198662000
_diffrn_orient_matrix_UB_12      -0.0308876000
_diffrn_orient_matrix_UB_13      -0.0274289000
_diffrn_orient_matrix_UB_21      0.0811466000
_diffrn_orient_matrix_UB_22      0.1292636000
_diffrn_orient_matrix_UB_23      0.0097285000
_diffrn_orient_matrix_UB_31      0.0819568000
_diffrn_orient_matrix_UB_32      -0.0013742000
_diffrn_orient_matrix_UB_33      0.0985879000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6403
_reflns_number_total             7135
_reflns_odcompleteness_completeness 99.80
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7135
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.074
_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)+(0.0253P)²+1.0907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0761
_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:
 C00P(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 N009(H009), C00G(H00G), C00L(H00L), C00Q(H00Q), C00R(H00R), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010), C011(H011),
 C012(H012), C014(H014), C017(H017), C018(H018), C019(H019), C01A(H01J),
 C01C(H01N), C01D(H01O)
2.c Idealised Me refined as rotating group:
 C00Z(H00C,H00D,H00E), C013(H01A,H01B,H01C), C015(H01D,H01E,H01F), C016(H01G,
 H01H,H01I), C01B(H01K,H01L,H01M)
;
_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
Br01 Br 0.61007(2) 0.41009(2) 0.57813(2) 0.04065(7) Uani 1 1 d . . . . .
S1 S -0.06330(5) 0.33174(4) 0.05842(3) 0.02700(10) Uani 1 1 d . . . . .
S S 0.43415(5) 0.51203(4) 0.20709(3) 0.02897(10) Uani 1 1 d . . . . .
O004 O 0.19539(13) 0.32451(11) 0.07832(8) 0.0263(3) Uani 1 1 d . . . . .
O005 O 0.56910(14) 0.05869(11) 0.24973(9) 0.0297(3) Uani 1 1 d . . . . .
O006 O 0.41317(13) 0.15125(12) 0.27391(8) 0.0298(3) Uani 1 1 d . . . . .
O007 O 0.68831(13) 0.42269(11) 0.11054(8) 0.0286(3) Uani 1 1 d . . . . .
O008 O -0.10983(14) 0.26992(12) 0.21044(9) 0.0310(3) Uani 1 1 d . . . . .
N009 N 0.58874(15) 0.23418(13) 0.21476(9) 0.0235(3) Uani 1 1 d . . . . .
H009 H 0.642617 0.219088 0.186016 0.028 Uiso 1 1 calc R U . . .
N00A N 0.80958(15) 0.49058(13) 0.25952(9) 0.0255(3) Uani 1 1 d . . . . .
C00B C 0.00979(19) 0.25652(15) 0.24679(12) 0.0247(3) Uani 1 1 d . . . . .
C00C C 0.58051(18) 0.35146(15) 0.22543(11) 0.0232(3) Uani 1 1 d . . . . .
C00D C 0.64163(18) 0.40311(15) 0.32426(11) 0.0242(3) Uani 1 1 d . . . . .
C00E C 0.51364(18) 0.14775(16) 0.24894(11) 0.0251(4) Uani 1 1 d . . . . .
C00F C 0.69723(18) 0.42538(15) 0.18870(11) 0.0240(3) Uani 1 1 d . . . . .
C00G C 0.11822(19) 0.27454(16) 0.20335(12) 0.0271(4) Uani 1 1 d . . . . .
H00G H 0.206376 0.263318 0.232825 0.032 Uiso 1 1 calc R U . . .
C00H C 0.32432(18) 0.29428(16) 0.11453(11) 0.0237(3) Uani 1 1 d . . . . .
C00I C 0.77859(19) 0.48166(16) 0.33975(11) 0.0253(4) Uani 1 1 d . . . . .
C00J C 0.96740(19) 0.68452(16) 0.25757(12) 0.0271(4) Uani 1 1 d . . . . .
C00K C 0.09624(18) 0.30717(15) 0.12132(12) 0.0243(3) Uani 1 1 d . . . . .
C00L C 0.5897(2) 0.38017(17) 0.39420(12) 0.0277(4) Uani 1 1 d . . . . .
H00L H 0.499414 0.327870 0.385233 0.033 Uiso 1 1 calc R U . . .
C00M C 0.04241(19) 0.22103(15) 0.33790(12) 0.0258(4) Uani 1 1 d . . . . .
C00N C 0.43601(18) 0.36987(16) 0.17658(11) 0.0237(3) Uani 1 1 d . . . . .
C00O C 0.31357(18) 0.18411(16) 0.06490(11) 0.0254(4) Uani 1 1 d . . . . .
C00P C 0.94821(19) 0.55703(16) 0.25274(12) 0.0284(4) Uani 1 1 d . . . . .
H00A H 0.956080 0.529100 0.196683 0.034 Uiso 1 1 calc R U . . .
H00B H 1.025461 0.544295 0.300648 0.034 Uiso 1 1 calc R U . . .
C00Q C 0.8108(2) 0.51662(17) 0.49393(12) 0.0323(4) Uani 1 1 d . . . . .
H00Q H 0.865782 0.554255 0.551293 0.039 Uiso 1 1 calc R U . . .
C00R C 0.8638(2) 0.53987(17) 0.42328(12) 0.0302(4) Uani 1 1 d . . . . .
H00R H 0.953603 0.592912 0.432268 0.036 Uiso 1 1 calc R U . . .
C00S C 0.5087(2) -0.04832(17) 0.28291(13) 0.0324(4) Uani 1 1 d . . . . .
C00T C 0.6772(2) 0.43800(17) 0.47900(12) 0.0296(4) Uani 1 1 d . . . . .
C00U C 0.4093(2) 0.18130(17) 0.01803(12) 0.0299(4) Uani 1 1 d . . . . .
H00U H 0.483782 0.247330 0.021161 0.036 Uiso 1 1 calc R U . . .
C00V C 1.0815(2) 0.76339(18) 0.32305(13) 0.0348(4) Uani 1 1 d . . . . .
H00V H 1.146695 0.737687 0.365874 0.042 Uiso 1 1 calc R U . . .
C00W C 0.3926(2) 0.07947(18) -0.03319(12) 0.0350(4) Uani 1 1 d . . . . .
H00W H 0.456402 0.077609 -0.064283 0.042 Uiso 1 1 calc R U . . .
C00X C 0.2029(2) 0.08427(17) 0.05939(13) 0.0326(4) Uani 1 1 d . . . . .
H00X H 0.138687 0.085451 0.090282 0.039 Uiso 1 1 calc R U . . .
C00Y C 0.1758(2) 0.20993(19) 0.38606(13) 0.0357(4) Uani 1 1 d . . . . .
H00Y H 0.249436 0.223391 0.361063 0.043 Uiso 1 1 calc R U . . .
C00Z C -0.0319(2) 0.35150(19) -0.04688(13) 0.0354(4) Uani 1 1 d . . . . .
H00C H -0.113133 0.367366 -0.087856 0.053 Uiso 1 1 calc R U . . .
H00D H -0.019466 0.282596 -0.071053 0.053 Uiso 1 1 calc R U . . .
H00E H 0.053510 0.415034 -0.037597 0.053 Uiso 1 1 calc R U . . .
C010 C -0.0663(2) 0.19886(19) 0.37690(13) 0.0364(5) Uani 1 1 d . . . . .
H010 H -0.156239 0.205746 0.345836 0.044 Uiso 1 1 calc R U . . .
C011 C 0.8719(2) 0.72505(18) 0.19377(14) 0.0361(4) Uani 1 1 d . . . . .
H011 H 0.793836 0.672943 0.150097 0.043 Uiso 1 1 calc R U . . .
C012 C 0.2822(2) -0.01924(19) -0.03848(13) 0.0384(5) Uani 1 1 d . . . . .
H012 H 0.271330 -0.087027 -0.073215 0.046 Uiso 1 1 calc R U . . .
C013 C 0.3588(2) -0.11061(19) 0.21900(14) 0.0381(4) Uani 1 1 d . . . . .
H01A H 0.295489 -0.065194 0.220082 0.057 Uiso 1 1 calc R U . . .
H01B H 0.322966 -0.184073 0.236728 0.057 Uiso 1 1 calc R U . . .
H01C H 0.363016 -0.122001 0.159697 0.057 Uiso 1 1 calc R U . . .
C014 C 0.1878(2) -0.01646(18) 0.00836(14) 0.0370(4) Uani 1 1 d . . . . .
H014 H 0.113911 -0.082835 0.005386 0.044 Uiso 1 1 calc R U . . .
C015 C 0.6135(3) -0.11532(19) 0.28073(16) 0.0427(5) Uani 1 1 d . . . . .
H01D H 0.612217 -0.130418 0.220497 0.064 Uiso 1 1 calc R U . . .
H01E H 0.585607 -0.187062 0.302792 0.064 Uiso 1 1 calc R U . . .
H01F H 0.709148 -0.070909 0.317529 0.064 Uiso 1 1 calc R U . . .
C016 C 0.4130(2) 0.56698(18) 0.10133(14) 0.0383(5) Uani 1 1 d . . . . .
H01G H 0.319745 0.525620 0.059681 0.058 Uiso 1 1 calc R U . . .
H01H H 0.486725 0.556884 0.078377 0.058 Uiso 1 1 calc R U . . .
H01I H 0.421300 0.647522 0.109950 0.058 Uiso 1 1 calc R U . . .
C017 C 0.0913(2) 0.1574(2) 0.50842(14) 0.0412(5) Uani 1 1 d . . . . .
H017 H 0.107601 0.136648 0.565362 0.049 Uiso 1 1 calc R U . . .
C018 C 0.2000(2) 0.1790(2) 0.47093(14) 0.0430(5) Uani 1 1 d . . . . .
H018 H 0.289941 0.172761 0.502761 0.052 Uiso 1 1 calc R U . . .
C019 C 1.0988(2) 0.88085(19) 0.32488(15) 0.0432(5) Uani 1 1 d . . . . .
H019 H 1.173989 0.933392 0.369895 0.052 Uiso 1 1 calc R U . . .
C01A C -0.0419(2) 0.1669(2) 0.46084(14) 0.0443(5) Uani 1 1 d . . . . .
H01J H -0.115759 0.151617 0.485656 0.053 Uiso 1 1 calc R U . . .
C01B C 0.5109(2) -0.0219(2) 0.37826(13) 0.0405(5) Uani 1 1 d . . . . .
H01K H 0.606831 0.022098 0.414871 0.061 Uiso 1 1 calc R U . . .
H01L H 0.481866 -0.092869 0.401080 0.061 Uiso 1 1 calc R U . . .
H01M H 0.445490 0.021647 0.378900 0.061 Uiso 1 1 calc R U . . .
C01C C 0.8920(3) 0.8420(2) 0.19481(17) 0.0467(5) Uani 1 1 d . . . . .
H01N H 0.828955 0.868344 0.151063 0.056 Uiso 1 1 calc R U . . .
C01D C 1.0051(3) 0.9196(2) 0.26036(17) 0.0463(5) Uani 1 1 d . . . . .
H01O H 1.018196 0.998364 0.261056 0.056 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
Br01 C00T 1.9060(18) . ?
S1 C00K 1.7458(18) . ?
S1 C00Z 1.809(2) . ?
S C00N 1.7800(18) . ?
S C016 1.813(2) . ?
O004 C00H 1.422(2) . ?
O004 C00K 1.357(2) . ?
O005 C00E 1.351(2) . ?
O005 C00S 1.476(2) . ?
O006 C00E 1.213(2) . ?
O007 C00F 1.215(2) . ?
O008 C00B 1.241(2) . ?
N009 H009 0.8600 . ?
N009 C00C 1.457(2) . ?
N009 C00E 1.362(2) . ?
N00A C00F 1.359(2) . ?
N00A C00I 1.404(2) . ?
N00A C00P 1.462(2) . ?
C00B C00G 1.443(2) . ?
C00B C00M 1.497(2) . ?
C00C C00D 1.532(2) . ?
C00C C00F 1.565(2) . ?
C00C C00N 1.526(2) . ?
C00D C00I 1.401(3) . ?
C00D C00L 1.376(2) . ?
C00G H00G 0.9300 . ?
C00G C00K 1.353(3) . ?
C00H C00N 1.333(3) . ?
C00H C00O 1.481(3) . ?
C00I C00R 1.376(3) . ?
C00J C00P 1.506(3) . ?
C00J C00V 1.385(3) . ?
C00J C011 1.392(3) . ?
C00L H00L 0.9300 . ?
C00L C00T 1.395(3) . ?
C00M C00Y 1.391(3) . ?
C00M C010 1.395(3) . ?
C00O C00U 1.399(2) . ?
C00O C00X 1.392(3) . ?
C00P H00A 0.9700 . ?
C00P H00B 0.9700 . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.393(3) . ?
C00Q C00T 1.377(3) . ?
C00R H00R 0.9300 . ?
C00S C013 1.516(3) . ?
C00S C015 1.517(3) . ?
C00S C01B 1.524(3) . ?
C00U H00U 0.9300 . ?
C00U C00W 1.388(3) . ?
C00V H00V 0.9300 . ?
C00V C019 1.390(3) . ?
C00W H00W 0.9300 . ?
C00W C012 1.383(3) . ?
C00X H00X 0.9300 . ?
C00X C014 1.381(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C018 1.386(3) . ?
C00Z H00C 0.9600 . ?
C00Z H00D 0.9600 . ?
C00Z H00E 0.9600 . ?
C010 H010 0.9300 . ?
C010 C01A 1.377(3) . ?
C011 H011 0.9300 . ?
C011 C01C 1.380(3) . ?
C012 H012 0.9300 . ?
C012 C014 1.386(3) . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?
C014 H014 0.9300 . ?
C015 H01D 0.9600 . ?
C015 H01E 0.9600 . ?
C015 H01F 0.9600 . ?
C016 H01G 0.9600 . ?
C016 H01H 0.9600 . ?
C016 H01I 0.9600 . ?
C017 H017 0.9300 . ?
C017 C018 1.379(3) . ?
C017 C01A 1.379(3) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01D 1.375(4) . ?
C01A H01J 0.9300 . ?
C01B H01K 0.9600 . ?
C01B H01L 0.9600 . ?
C01B H01M 0.9600 . ?
C01C H01N 0.9300 . ?
C01C C01D 1.375(4) . ?
C01D H01O 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00K S1 C00Z 101.34(9) . . ?
C00N S C016 100.82(9) . . ?
C00K O004 C00H 119.74(13) . . ?
C00E O005 C00S 121.20(14) . . ?
C00C N009 H009 119.0 . . ?
C00E N009 H009 119.0 . . ?
C00E N009 C00C 121.96(14) . . ?
C00F N00A C00I 111.90(14) . . ?
C00F N00A C00P 123.56(14) . . ?
C00I N00A C00P 124.47(15) . . ?
O008 C00B C00G 121.52(16) . . ?
O008 C00B C00M 119.21(15) . . ?
C00G C00B C00M 119.27(15) . . ?
N009 C00C C00D 110.26(14) . . ?
N009 C00C C00F 105.36(13) . . ?
N009 C00C C00N 116.69(14) . . ?
C00D C00C C00F 101.28(13) . . ?
C00N C00C C00D 113.54(14) . . ?
C00N C00C C00F 108.20(13) . . ?
C00I C00D C00C 108.14(14) . . ?
C00L C00D C00C 131.77(16) . . ?
C00L C00D C00I 119.96(16) . . ?
O005 C00E N009 108.80(14) . . ?
O006 C00E O005 126.27(17) . . ?
O006 C00E N009 124.93(17) . . ?
O007 C00F N00A 126.73(16) . . ?
O007 C00F C00C 125.39(16) . . ?
N00A C00F C00C 107.87(14) . . ?
C00B C00G H00G 118.8 . . ?
C00K C00G C00B 122.37(16) . . ?
C00K C00G H00G 118.8 . . ?
O004 C00H C00O 109.97(14) . . ?
C00N C00H O004 118.81(16) . . ?
C00N C00H C00O 130.70(15) . . ?
C00D C00I N00A 110.13(15) . . ?
C00R C00I N00A 127.69(17) . . ?
C00R C00I C00D 122.17(16) . . ?
C00V C00J C00P 121.24(17) . . ?
C00V C00J C011 118.90(18) . . ?
C011 C00J C00P 119.83(17) . . ?
O004 C00K S1 112.16(12) . . ?
C00G C00K S1 123.84(14) . . ?
C00G C00K O004 124.00(16) . . ?
C00D C00L H00L 121.1 . . ?
C00D C00L C00T 117.73(17) . . ?
C00T C00L H00L 121.1 . . ?
C00Y C00M C00B 123.47(16) . . ?
C00Y C00M C010 118.23(17) . . ?
C010 C00M C00B 118.30(16) . . ?
C00C C00N S 111.76(12) . . ?
C00H C00N S 121.74(13) . . ?
C00H C00N C00C 126.41(16) . . ?
C00U C00O C00H 119.97(16) . . ?
C00X C00O C00H 120.64(16) . . ?
C00X C00O C00U 119.25(17) . . ?
N00A C00P C00J 113.06(15) . . ?
N00A C00P H00A 109.0 . . ?
N00A C00P H00B 109.0 . . ?
C00J C00P H00A 109.0 . . ?
C00J C00P H00B 109.0 . . ?
H00A C00P H00B 107.8 . . ?
C00R C00Q H00Q 119.9 . . ?
C00T C00Q H00Q 119.9 . . ?
C00T C00Q C00R 120.13(17) . . ?
C00I C00R C00Q 117.72(18) . . ?
C00I C00R H00R 121.1 . . ?
C00Q C00R H00R 121.1 . . ?
O005 C00S C013 109.05(15) . . ?
O005 C00S C015 102.24(15) . . ?
O005 C00S C01B 110.65(16) . . ?
C013 C00S C015 111.13(18) . . ?
C013 C00S C01B 112.98(17) . . ?
C015 C00S C01B 110.26(17) . . ?
C00L C00T Br01 119.44(14) . . ?
C00Q C00T Br01 118.28(14) . . ?
C00Q C00T C00L 122.27(17) . . ?
C00O C00U H00U 120.2 . . ?
C00W C00U C00O 119.68(18) . . ?
C00W C00U H00U 120.2 . . ?
C00J C00V H00V 119.9 . . ?
C00J C00V C019 120.2(2) . . ?
C019 C00V H00V 119.9 . . ?
C00U C00W H00W 119.7 . . ?
C012 C00W C00U 120.70(19) . . ?
C012 C00W H00W 119.7 . . ?
C00O C00X H00X 119.8 . . ?
C014 C00X C00O 120.44(19) . . ?
C014 C00X H00X 119.8 . . ?
C00M C00Y H00Y 119.7 . . ?
C018 C00Y C00M 120.63(19) . . ?
C018 C00Y H00Y 119.7 . . ?
S1 C00Z H00C 109.5 . . ?
S1 C00Z H00D 109.5 . . ?
S1 C00Z H00E 109.5 . . ?
H00C C00Z H00D 109.5 . . ?
H00C C00Z H00E 109.5 . . ?
H00D C00Z H00E 109.5 . . ?
C00M C010 H010 119.6 . . ?
C01A C010 C00M 120.78(19) . . ?
C01A C010 H010 119.6 . . ?
C00J C011 H011 119.7 . . ?
C01C C011 C00J 120.5(2) . . ?
C01C C011 H011 119.7 . . ?
C00W C012 H012 120.2 . . ?
C00W C012 C014 119.55(19) . . ?
C014 C012 H012 120.2 . . ?
C00S C013 H01A 109.5 . . ?
C00S C013 H01B 109.5 . . ?
C00S C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00X C014 C012 120.4(2) . . ?
C00X C014 H014 119.8 . . ?
C012 C014 H014 119.8 . . ?
C00S C015 H01D 109.5 . . ?
C00S C015 H01E 109.5 . . ?
C00S C015 H01F 109.5 . . ?
H01D C015 H01E 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 109.5 . . ?
S C016 H01G 109.5 . . ?
S C016 H01H 109.5 . . ?
S C016 H01I 109.5 . . ?
H01G C016 H01H 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
C018 C017 H017 120.2 . . ?
C018 C017 C01A 119.51(19) . . ?
C01A C017 H017 120.2 . . ?
C00Y C018 H018 119.8 . . ?
C017 C018 C00Y 120.3(2) . . ?
C017 C018 H018 119.8 . . ?
C00V C019 H019 119.9 . . ?
C01D C019 C00V 120.2(2) . . ?
C01D C019 H019 119.9 . . ?
C010 C01A C017 120.52(19) . . ?
C010 C01A H01J 119.7 . . ?
C017 C01A H01J 119.7 . . ?
C00S C01B H01K 109.5 . . ?
C00S C01B H01L 109.5 . . ?
C00S C01B H01M 109.5 . . ?
H01K C01B H01L 109.5 . . ?
H01K C01B H01M 109.5 . . ?
H01L C01B H01M 109.5 . . ?
C011 C01C H01N 119.9 . . ?
C01D C01C C011 120.2(2) . . ?
C01D C01C H01N 119.9 . . ?
C019 C01D C01C 120.0(2) . . ?
C019 C01D H01O 120.0 . . ?
C01C C01D H01O 120.0 . . ?

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
O004 C00H C00N S -6.3(2) . . . . ?
O004 C00H C00N C00C 177.63(14) . . . . ?
O004 C00H C00O C00U 117.50(17) . . . . ?
O004 C00H C00O C00X -58.2(2) . . . . ?
O008 C00B C00G C00K 0.2(3) . . . . ?
O008 C00B C00M C00Y -176.39(18) . . . . ?
O008 C00B C00M C010 3.0(3) . . . . ?
N009 C00C C00D C00I 104.59(16) . . . . ?
N009 C00C C00D C00L -71.2(2) . . . . ?
N009 C00C C00F O007 72.3(2) . . . . ?
N009 C00C C00F N00A -106.70(15) . . . . ?
N009 C00C C00N S 172.28(11) . . . . ?
N009 C00C C00N C00H -11.3(2) . . . . ?
N00A C00I C00R C00Q -179.67(17) . . . . ?
C00B C00G C00K S1 0.2(3) . . . . ?
C00B C00G C00K O004 -179.76(16) . . . . ?
C00B C00M C00Y C018 178.67(19) . . . . ?
C00B C00M C010 C01A -179.4(2) . . . . ?
C00C N009 C00E O005 -164.23(14) . . . . ?
C00C N009 C00E O006 16.1(3) . . . . ?
C00C C00D C00I N00A 3.01(19) . . . . ?
C00C C00D C00I C00R -177.83(16) . . . . ?
C00C C00D C00L C00T 175.83(18) . . . . ?
C00D C00C C00F O007 -172.80(17) . . . . ?
C00D C00C C00F N00A 8.20(17) . . . . ?
C00D C00C C00N S 42.36(17) . . . . ?
C00D C00C C00N C00H -141.20(17) . . . . ?
C00D C00I C00R C00Q 1.3(3) . . . . ?
C00D C00L C00T Br01 179.63(13) . . . . ?
C00D C00L C00T C00Q 0.6(3) . . . . ?
C00E O005 C00S C013 68.4(2) . . . . ?
C00E O005 C00S C015 -173.92(16) . . . . ?
C00E O005 C00S C01B -56.5(2) . . . . ?
C00E N009 C00C C00D 63.90(19) . . . . ?
C00E N009 C00C C00F 172.42(14) . . . . ?
C00E N009 C00C C00N -67.5(2) . . . . ?
C00F N00A C00I C00D 2.7(2) . . . . ?
C00F N00A C00I C00R -176.39(18) . . . . ?
C00F N00A C00P C00J 104.37(19) . . . . ?
C00F C00C C00D C00I -6.60(17) . . . . ?
C00F C00C C00D C00L 177.64(18) . . . . ?
C00F C00C C00N S -69.22(15) . . . . ?
C00F C00C C00N C00H 107.22(19) . . . . ?
C00G C00B C00M C00Y 3.5(3) . . . . ?
C00G C00B C00M C010 -177.06(18) . . . . ?
C00H O004 C00K S1 -171.96(12) . . . . ?
C00H O004 C00K C00G 8.0(3) . . . . ?
C00H C00O C00U C00W -175.71(16) . . . . ?
C00H C00O C00X C014 175.84(17) . . . . ?
C00I N00A C00F O007 173.94(17) . . . . ?
C00I N00A C00F C00C -7.08(19) . . . . ?
C00I N00A C00P C00J -78.9(2) . . . . ?
C00I C00D C00L C00T 0.5(3) . . . . ?
C00J C00V C019 C01D -1.8(3) . . . . ?
C00J C011 C01C C01D -1.5(3) . . . . ?
C00K O004 C00H C00N -84.8(2) . . . . ?
C00K O004 C00H C00O 102.58(17) . . . . ?
C00L C00D C00I N00A 179.36(16) . . . . ?
C00L C00D C00I C00R -1.5(3) . . . . ?
C00M C00B C00G C00K -179.67(17) . . . . ?
C00M C00Y C018 C017 0.8(4) . . . . ?
C00M C010 C01A C017 0.7(4) . . . . ?
C00N C00C C00D C00I -122.34(16) . . . . ?
C00N C00C C00D C00L 61.9(2) . . . . ?
C00N C00C C00F O007 -53.2(2) . . . . ?
C00N C00C C00F N00A 127.81(15) . . . . ?
C00N C00H C00O C00U -54.0(3) . . . . ?
C00N C00H C00O C00X 130.3(2) . . . . ?
C00O C00H C00N S 164.59(15) . . . . ?
C00O C00H C00N C00C -11.5(3) . . . . ?
C00O C00U C00W C012 0.1(3) . . . . ?
C00O C00X C014 C012 -0.4(3) . . . . ?
C00P N00A C00F O007 -9.0(3) . . . . ?
C00P N00A C00F C00C 170.02(15) . . . . ?
C00P N00A C00I C00D -174.35(16) . . . . ?
C00P N00A C00I C00R 6.5(3) . . . . ?
C00P C00J C00V C019 178.51(17) . . . . ?
C00P C00J C011 C01C -176.90(19) . . . . ?
C00R C00Q C00T Br01 -179.78(14) . . . . ?
C00R C00Q C00T C00L -0.7(3) . . . . ?
C00S O005 C00E O006 0.0(3) . . . . ?
C00S O005 C00E N009 -179.63(15) . . . . ?
C00T C00Q C00R C00I -0.2(3) . . . . ?
C00U C00O C00X C014 0.1(3) . . . . ?
C00U C00W C012 C014 -0.4(3) . . . . ?
C00V C00J C00P N00A 121.34(18) . . . . ?
C00V C00J C011 C01C 1.1(3) . . . . ?
C00V C019 C01D C01C 1.4(3) . . . . ?
C00W C012 C014 C00X 0.6(3) . . . . ?
C00X C00O C00U C00W 0.1(3) . . . . ?
C00Y C00M C010 C01A 0.0(3) . . . . ?
C00Z S1 C00K O004 7.66(15) . . . . ?
C00Z S1 C00K C00G -172.29(17) . . . . ?
C010 C00M C00Y C018 -0.8(3) . . . . ?
C011 C00J C00P N00A -60.7(2) . . . . ?
C011 C00J C00V C019 0.5(3) . . . . ?
C011 C01C C01D C019 0.3(3) . . . . ?
C016 S C00N C00C 116.13(13) . . . . ?
C016 S C00N C00H -60.50(16) . . . . ?
C018 C017 C01A C010 -0.7(4) . . . . ?
C01A C017 C018 C00Y 0.0(4) . . . . ?

_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 1.407
_oxdiff_exptl_absorpt_empirical_full_min 0.724
####################################################################### 
# 
# 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_shhk_210208_3
_database_code_depnum_ccdc_archive 'CCDC 2105306'
loop_
_audit_author_name
_audit_author_address
'Kuiyong Dong'
;SYSU
China
;
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_audit_creation_date             2021-02-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H35 Cl N2 O5 S2'
_chemical_formula_sum            'C39 H35 Cl N2 O5 S2'
_chemical_formula_weight         711.26
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.7902(2)
_cell_length_b                   15.7345(4)
_cell_length_c                   21.2170(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3602.19(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8569
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3550
_cell_measurement_theta_min      3.4760
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    2.396
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37557
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.026
_diffrn_reflns_theta_min         3.497
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     92.00 178.00   0.50    1.00    --  107.00  30.00  30.00  172
  2  ω     90.00 178.00   0.50    1.00    --  107.00  61.00 120.00  176
  3  ω     67.00 118.00   0.50    0.50    --   46.37 143.00 122.00  102
  4  ω     92.00 178.00   0.50    1.00    --  107.00  20.00-103.00  172
  5  ω     31.00 122.00   0.50    0.50    --   46.37  20.00-103.00  182
  6  ω     34.00 106.00   0.50    1.00    --  107.00 -94.00-120.00  144
  7  ω     34.00 107.00   0.50    1.00    --  107.00-105.00 -43.00  146
  8  ω     34.00 112.00   0.50    1.00    --  107.00-125.00   0.00  156
  9  ω     34.00  73.00   0.50    1.00    --  107.00 -61.00  60.00   78
 10  ω     34.00  73.00   0.50    1.00    --  107.00 -61.00   0.00   78
 11  ω     34.00 107.00   0.50    1.00    --  107.00 -77.00 -30.00  146
 12  ω     34.00 107.00   0.50    1.00    --  107.00 -77.00 -60.00  146
 13  ω     34.00  73.00   0.50    1.00    --  107.00 -61.00 -30.00   78
 14  ω     34.00  73.00   0.50    1.00    --  107.00 -61.00-120.00   78
 15  ω     34.00  72.00   0.50    1.00    --  107.00 -61.00-150.00   76
 16  ω     34.00  73.00   0.50    1.00    --  107.00 -61.00-180.00   78
 17  ω    -27.00  45.00   0.50    0.50    --   46.37 -38.00 -60.00  144
 18  ω    -29.00  29.00   0.50    0.50    --   46.37 -20.00  89.00  116
 19  ω    -24.00  29.00   0.50    0.50    --  -46.37  19.00 150.00  106
 20  ω    -69.00 -27.00   0.50    1.00    -- -100.00  61.00 150.00   84
 21  ω    -69.00 -27.00   0.50    1.00    -- -100.00  61.00-180.00   84
 22  ω    -24.00  29.00   0.50    0.50    --  -46.37  19.00-120.00  106
 23  ω   -107.00 -27.00   0.50    1.00    -- -100.00 105.00  56.00  160
 24  ω   -125.00 -27.00   0.50    1.00    -- -100.00 143.00 122.00  196
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0378465000
_diffrn_orient_matrix_UB_12      -0.0091202000
_diffrn_orient_matrix_UB_13      0.0696743000
_diffrn_orient_matrix_UB_21      0.0045881000
_diffrn_orient_matrix_UB_22      0.0973446000
_diffrn_orient_matrix_UB_23      0.0076253000
_diffrn_orient_matrix_UB_31      -0.1375536000
_diffrn_orient_matrix_UB_32      0.0058038000
_diffrn_orient_matrix_UB_33      -0.0189375000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                5883
_reflns_number_total             7487
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 2073 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.332(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0616
_refine_ls_restrained_S_all      1.064
_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)+(0.0723P)²+2.2629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1606
_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:
 C27(H27A,H27B), C14(H14A,H14B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 N35(H35), C19(H19), C23(H23), C49(H49), C5(H5), C22(H22), C21(H21), C24(H24),
 C2(H2), C20(H20), C4(H4), C32(H32), C33(H33), C29(H29), C48(H48), C31(H31),
 C30(H30), C45(H45), C46(H46), C47(H47)
2.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C40(H40A,H40B,H40C)
;
_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
S16 S 0.35765(13) 0.84676(8) 0.65663(6) 0.0305(3) Uani 1 1 d . . . . .
S13 S 0.56481(13) 0.64189(9) 0.60086(7) 0.0348(3) Uani 1 1 d . . . . .
Cl34 Cl 0.1435(2) 1.20919(12) 0.70333(10) 0.0615(5) Uani 1 1 d . . . . .
O11 O 0.3366(3) 0.7000(2) 0.57602(17) 0.0262(8) Uani 1 1 d . . . . .
O37 O 0.3124(4) 0.9837(2) 0.38452(19) 0.0323(9) Uani 1 1 d . . . . .
O43 O 0.5999(3) 0.9425(3) 0.53415(19) 0.0310(9) Uani 1 1 d . . . . .
O42 O 0.4249(4) 1.0606(2) 0.4550(2) 0.0368(9) Uani 1 1 d . . . . .
O26 O 0.5504(4) 0.4786(3) 0.5501(2) 0.0465(11) Uani 1 1 d . . . . .
N35 N 0.3381(4) 0.9328(3) 0.4797(2) 0.0258(9) Uani 1 1 d . . . . .
H35 H 0.302100 0.888410 0.464805 0.031 Uiso 1 1 calc R U . . .
N9 N 0.4967(4) 1.0406(3) 0.5938(2) 0.0316(10) Uani 1 1 d . . . . .
C18 C 0.4030(5) 0.7528(3) 0.4749(3) 0.0259(11) Uani 1 1 d . . . . .
C36 C 0.3625(5) 0.9993(3) 0.4407(3) 0.0277(11) Uani 1 1 d . . . . .
C7 C 0.3712(5) 0.9351(3) 0.5455(3) 0.0261(11) Uani 1 1 d . . . . .
C8 C 0.5037(5) 0.9719(3) 0.5551(3) 0.0271(11) Uani 1 1 d . . . . .
C6 C 0.2944(5) 0.9986(3) 0.5830(3) 0.0282(12) Uani 1 1 d . . . . .
C10 C 0.3703(5) 0.7723(3) 0.5415(3) 0.0246(11) Uani 1 1 d . . . . .
C19 C 0.3276(5) 0.6978(4) 0.4403(3) 0.0302(12) Uani 1 1 d . . . . .
H19 H 0.253824 0.678229 0.457716 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3659(5) 0.8460(3) 0.5731(2) 0.0255(10) Uani 1 1 d . . . . .
C23 C 0.5123(5) 0.7816(4) 0.4482(3) 0.0275(11) Uani 1 1 d . . . . .
H23 H 0.563170 0.818350 0.470724 0.033 Uiso 1 1 calc R U . . .
C1 C 0.3730(5) 1.0584(3) 0.6103(3) 0.0302(12) Uani 1 1 d . . . . .
C49 C 0.2425(6) 0.3879(4) 0.5543(3) 0.0394(14) Uani 1 1 d . . . . .
H49 H 0.197591 0.434051 0.569381 0.047 Uiso 1 1 calc R U . . .
C5 C 0.1690(5) 1.0034(4) 0.5934(3) 0.0340(13) Uani 1 1 d . . . . .
H5 H 0.116108 0.963034 0.576003 0.041 Uiso 1 1 calc R U . . .
C28 C 0.6562(5) 1.0822(4) 0.6730(3) 0.0324(12) Uani 1 1 d . . . . .
C22 C 0.5464(5) 0.7559(4) 0.3879(3) 0.0334(12) Uani 1 1 d . . . . .
H22 H 0.619900 0.775651 0.370200 0.040 Uiso 1 1 calc R U . . .
C44 C 0.3666(6) 0.3971(4) 0.5384(3) 0.0339(13) Uani 1 1 d . . . . .
C38 C 0.3156(6) 1.0465(4) 0.3335(3) 0.0385(14) Uani 1 1 d . . . . .
C12 C 0.4133(5) 0.6303(4) 0.5721(3) 0.0289(12) Uani 1 1 d . . . . .
C21 C 0.4707(5) 0.7008(4) 0.3540(3) 0.0338(13) Uani 1 1 d . . . . .
H21 H 0.493622 0.683267 0.313751 0.041 Uiso 1 1 calc R U . . .
C25 C 0.4360(5) 0.4783(3) 0.5473(3) 0.0325(12) Uani 1 1 d . . . . .
C24 C 0.3658(6) 0.5573(4) 0.5502(3) 0.0331(12) Uani 1 1 d . . . . .
H24 H 0.284200 0.557109 0.536072 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3291(6) 1.1242(4) 0.6474(3) 0.0375(14) Uani 1 1 d . . . . .
H2 H 0.381886 1.164289 0.665131 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3612(6) 0.6722(4) 0.3803(3) 0.0355(13) Uani 1 1 d . . . . .
H20 H 0.310047 0.635621 0.357706 0.043 Uiso 1 1 calc R U . . .
C27 C 0.6018(5) 1.0948(4) 0.6081(3) 0.0371(14) Uani 1 1 d . . . . .
H27A H 0.576142 1.153593 0.603997 0.045 Uiso 1 1 calc R U . . .
H27B H 0.666097 1.084492 0.577120 0.045 Uiso 1 1 calc R U . . .
C4 C 0.1213(6) 1.0694(4) 0.6303(3) 0.0384(14) Uani 1 1 d . . . . .
H4 H 0.036399 1.074368 0.636998 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2026(6) 1.1269(4) 0.6565(3) 0.0433(15) Uani 1 1 d . . . . .
C32 C 0.6600(6) 1.0190(5) 0.7760(3) 0.0433(15) Uani 1 1 d . . . . .
H32 H 0.625403 0.982012 0.805338 0.052 Uiso 1 1 calc R U . . .
C33 C 0.6074(6) 1.0272(4) 0.7172(3) 0.0378(14) Uani 1 1 d . . . . .
H33 H 0.537758 0.995120 0.707068 0.045 Uiso 1 1 calc R U . . .
C29 C 0.7611(6) 1.1299(4) 0.6889(3) 0.0415(15) Uani 1 1 d . . . . .
H29 H 0.795102 1.167614 0.659933 0.050 Uiso 1 1 calc R U . . .
C48 C 0.1864(6) 0.3093(4) 0.5473(4) 0.0455(16) Uani 1 1 d . . . . .
H48 H 0.103530 0.303093 0.558397 0.055 Uiso 1 1 calc R U . . .
C31 C 0.7645(6) 1.0660(5) 0.7917(3) 0.0453(16) Uani 1 1 d . . . . .
H31 H 0.800552 1.060449 0.831341 0.054 Uiso 1 1 calc R U . . .
C30 C 0.8140(6) 1.1206(5) 0.7480(4) 0.0506(18) Uani 1 1 d . . . . .
H30 H 0.884269 1.151924 0.758220 0.061 Uiso 1 1 calc R U . . .
C45 C 0.4315(7) 0.3267(4) 0.5163(4) 0.0511(18) Uani 1 1 d . . . . .
H45 H 0.515205 0.331761 0.506680 0.061 Uiso 1 1 calc R U . . .
C46 C 0.3733(7) 0.2498(4) 0.5086(4) 0.057(2) Uani 1 1 d . . . . .
H46 H 0.416822 0.203511 0.492710 0.068 Uiso 1 1 calc R U . . .
C47 C 0.2491(7) 0.2415(4) 0.5248(4) 0.0486(17) Uani 1 1 d . . . . .
H47 H 0.209232 0.189509 0.520135 0.058 Uiso 1 1 calc R U . . .
C39 C 0.2344(9) 1.0026(5) 0.2845(4) 0.063(2) Uani 1 1 d . . . . .
H39A H 0.261701 0.945020 0.279035 0.095 Uiso 1 1 calc R U . . .
H39B H 0.240552 1.032345 0.245125 0.095 Uiso 1 1 calc R U . . .
H39C H 0.149814 1.002884 0.298535 0.095 Uiso 1 1 calc R U . . .
C41 C 0.2570(9) 1.1291(5) 0.3535(4) 0.060(2) Uani 1 1 d . . . . .
H41A H 0.178560 1.117900 0.373185 0.090 Uiso 1 1 calc R U . . .
H41B H 0.244553 1.164535 0.317177 0.090 Uiso 1 1 calc R U . . .
H41C H 0.310419 1.157658 0.382837 0.090 Uiso 1 1 calc R U . . .
C14 C 0.5592(8) 0.7363(6) 0.6469(5) 0.085(4) Uani 1 1 d . . . . .
H14A H 0.628492 0.733745 0.675915 0.103 Uiso 1 1 calc R U . . .
H14B H 0.575726 0.783212 0.618400 0.103 Uiso 1 1 calc R U . . .
C40 C 0.4450(8) 1.0557(7) 0.3097(4) 0.072(3) Uani 1 1 d . . . . .
H40A H 0.494678 1.083701 0.340922 0.108 Uiso 1 1 calc R U . . .
H40B H 0.444565 1.088799 0.271672 0.108 Uiso 1 1 calc R U . . .
H40C H 0.478912 1.000489 0.301086 0.108 Uiso 1 1 calc R U . . .
C15 C 0.4520(9) 0.7601(6) 0.6835(4) 0.072(3) Uani 1 1 d . . . . .
H15A H 0.480198 0.773711 0.725737 0.087 Uiso 1 1 calc R U . . .
H15B H 0.399156 0.710386 0.686970 0.087 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
S16 C17 1.776(5) . ?
S16 C15 1.795(9) . ?
S13 C12 1.754(6) . ?
S13 C14 1.779(8) . ?
Cl34 C3 1.752(7) . ?
O11 C10 1.400(6) . ?
O11 C12 1.377(6) . ?
O37 C36 1.331(7) . ?
O37 C38 1.466(7) . ?
O43 C8 1.220(7) . ?
O42 C36 1.216(7) . ?
O26 C25 1.236(7) . ?
N35 H35 0.8600 . ?
N35 C36 1.359(7) . ?
N35 C7 1.441(7) . ?
N9 C8 1.360(7) . ?
N9 C1 1.408(7) . ?
N9 C27 1.451(7) . ?
C18 C10 1.488(8) . ?
C18 C19 1.397(8) . ?
C18 C23 1.384(8) . ?
C7 C8 1.556(7) . ?
C7 C6 1.521(8) . ?
C7 C17 1.521(7) . ?
C6 C1 1.394(8) . ?
C6 C5 1.373(8) . ?
C10 C17 1.340(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(8) . ?
C23 H23 0.9300 . ?
C23 C22 1.392(8) . ?
C1 C2 1.383(8) . ?
C49 H49 0.9300 . ?
C49 C44 1.388(9) . ?
C49 C48 1.385(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.399(9) . ?
C28 C27 1.510(9) . ?
C28 C33 1.380(9) . ?
C28 C29 1.399(8) . ?
C22 H22 0.9300 . ?
C22 C21 1.393(8) . ?
C44 C25 1.492(8) . ?
C44 C45 1.392(9) . ?
C38 C39 1.525(10) . ?
C38 C41 1.508(10) . ?
C38 C40 1.491(10) . ?
C12 C24 1.342(8) . ?
C21 H21 0.9300 . ?
C21 C20 1.383(9) . ?
C25 C24 1.457(8) . ?
C24 H24 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.379(9) . ?
C20 H20 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C3 1.378(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(9) . ?
C32 C31 1.389(10) . ?
C33 H33 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.386(10) . ?
C48 H48 0.9300 . ?
C48 C47 1.350(10) . ?
C31 H31 0.9300 . ?
C31 C30 1.373(11) . ?
C30 H30 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.372(10) . ?
C46 H46 0.9300 . ?
C46 C47 1.390(11) . ?
C47 H47 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.443(13) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?

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
C17 S16 C15 106.5(3) . . ?
C12 S13 C14 104.2(3) . . ?
C12 O11 C10 117.3(4) . . ?
C36 O37 C38 121.8(5) . . ?
C36 N35 H35 119.2 . . ?
C36 N35 C7 121.5(5) . . ?
C7 N35 H35 119.2 . . ?
C8 N9 C1 111.1(4) . . ?
C8 N9 C27 123.4(5) . . ?
C1 N9 C27 124.9(5) . . ?
C19 C18 C10 119.3(5) . . ?
C23 C18 C10 121.5(5) . . ?
C23 C18 C19 118.9(5) . . ?
O37 C36 N35 108.9(4) . . ?
O42 C36 O37 126.6(5) . . ?
O42 C36 N35 124.4(5) . . ?
N35 C7 C8 111.4(4) . . ?
N35 C7 C6 112.8(4) . . ?
N35 C7 C17 109.9(4) . . ?
C6 C7 C8 100.8(4) . . ?
C17 C7 C8 109.1(4) . . ?
C17 C7 C6 112.5(4) . . ?
O43 C8 N9 124.6(5) . . ?
O43 C8 C7 126.4(5) . . ?
N9 C8 C7 108.9(4) . . ?
C1 C6 C7 109.2(5) . . ?
C5 C6 C7 131.1(5) . . ?
C5 C6 C1 119.7(5) . . ?
O11 C10 C18 113.0(4) . . ?
C17 C10 O11 115.6(5) . . ?
C17 C10 C18 131.4(5) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(5) . . ?
C20 C19 H19 119.6 . . ?
C7 C17 S16 112.3(4) . . ?
C10 C17 S16 120.5(4) . . ?
C10 C17 C7 127.2(5) . . ?
C18 C23 H23 119.8 . . ?
C18 C23 C22 120.5(5) . . ?
C22 C23 H23 119.8 . . ?
C6 C1 N9 109.8(5) . . ?
C2 C1 N9 128.0(5) . . ?
C2 C1 C6 122.2(5) . . ?
C44 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C44 119.3(6) . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.6(6) . . ?
C4 C5 H5 120.2 . . ?
C33 C28 C27 123.6(5) . . ?
C33 C28 C29 118.8(6) . . ?
C29 C28 C27 117.6(6) . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0(5) . . ?
C21 C22 H22 120.0 . . ?
C49 C44 C25 122.8(6) . . ?
C49 C44 C45 118.9(6) . . ?
C45 C44 C25 118.2(6) . . ?
O37 C38 C39 100.6(5) . . ?
O37 C38 C41 111.4(5) . . ?
O37 C38 C40 109.8(5) . . ?
C41 C38 C39 109.9(6) . . ?
C40 C38 C39 110.5(7) . . ?
C40 C38 C41 113.8(7) . . ?
O11 C12 S13 117.2(4) . . ?
C24 C12 S13 124.4(4) . . ?
C24 C12 O11 118.3(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.7(6) . . ?
C20 C21 H21 120.1 . . ?
O26 C25 C44 120.7(5) . . ?
O26 C25 C24 120.9(5) . . ?
C24 C25 C44 118.4(5) . . ?
C12 C24 C25 123.1(5) . . ?
C12 C24 H24 118.4 . . ?
C25 C24 H24 118.4 . . ?
C1 C2 H2 121.9 . . ?
C3 C2 C1 116.3(6) . . ?
C3 C2 H2 121.9 . . ?
C19 C20 C21 120.1(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
N9 C27 C28 114.7(5) . . ?
N9 C27 H27A 108.6 . . ?
N9 C27 H27B 108.6 . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.6(6) . . ?
C3 C4 H4 120.7 . . ?
C2 C3 Cl34 117.6(5) . . ?
C4 C3 Cl34 118.8(5) . . ?
C4 C3 C2 123.6(6) . . ?
C33 C32 H32 119.9 . . ?
C33 C32 C31 120.2(7) . . ?
C31 C32 H32 119.9 . . ?
C28 C33 H33 119.5 . . ?
C32 C33 C28 121.1(6) . . ?
C32 C33 H33 119.5 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.7(7) . . ?
C30 C29 H29 120.2 . . ?
C49 C48 H48 119.2 . . ?
C47 C48 C49 121.6(7) . . ?
C47 C48 H48 119.2 . . ?
C32 C31 H31 120.4 . . ?
C30 C31 C32 119.1(7) . . ?
C30 C31 H31 120.4 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.2(7) . . ?
C31 C30 H30 119.4 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.8(7) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.6(6) . . ?
C47 C46 H46 120.2 . . ?
C48 C47 C46 119.8(6) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S13 C14 H14A 106.7 . . ?
S13 C14 H14B 106.7 . . ?
H14A C14 H14B 106.6 . . ?
C15 C14 S13 122.6(8) . . ?
C15 C14 H14A 106.7 . . ?
C15 C14 H14B 106.7 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
S16 C15 H15A 107.6 . . ?
S16 C15 H15B 107.6 . . ?
C14 C15 S16 118.7(8) . . ?
C14 C15 H15A 107.6 . . ?
C14 C15 H15B 107.6 . . ?
H15A C15 H15B 107.1 . . ?

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
S13 C12 C24 C25 -0.4(9) . . . . ?
S13 C14 C15 S16 -107.4(10) . . . . ?
O11 C10 C17 S16 15.7(6) . . . . ?
O11 C10 C17 C7 -166.5(5) . . . . ?
O11 C12 C24 C25 -176.4(5) . . . . ?
O26 C25 C24 C12 -18.2(10) . . . . ?
N35 C7 C8 O43 -60.5(7) . . . . ?
N35 C7 C8 N9 122.5(5) . . . . ?
N35 C7 C6 C1 -120.6(5) . . . . ?
N35 C7 C6 C5 60.5(8) . . . . ?
N35 C7 C17 S16 -161.7(3) . . . . ?
N35 C7 C17 C10 20.3(7) . . . . ?
N9 C1 C2 C3 -179.7(6) . . . . ?
C18 C10 C17 S16 -165.6(4) . . . . ?
C18 C10 C17 C7 12.3(9) . . . . ?
C18 C19 C20 C21 0.1(9) . . . . ?
C18 C23 C22 C21 -0.1(9) . . . . ?
C36 O37 C38 C39 -173.4(6) . . . . ?
C36 O37 C38 C41 -56.9(8) . . . . ?
C36 O37 C38 C40 70.1(8) . . . . ?
C36 N35 C7 C8 -43.7(6) . . . . ?
C36 N35 C7 C6 68.9(6) . . . . ?
C36 N35 C7 C17 -164.7(5) . . . . ?
C7 N35 C36 O37 -174.3(4) . . . . ?
C7 N35 C36 O42 8.7(8) . . . . ?
C7 C6 C1 N9 0.4(7) . . . . ?
C7 C6 C1 C2 -179.9(5) . . . . ?
C7 C6 C5 C4 -179.9(6) . . . . ?
C8 N9 C1 C6 1.3(7) . . . . ?
C8 N9 C1 C2 -178.3(6) . . . . ?
C8 N9 C27 C28 -104.8(7) . . . . ?
C8 C7 C6 C1 -1.7(6) . . . . ?
C8 C7 C6 C5 179.4(6) . . . . ?
C8 C7 C17 S16 76.0(5) . . . . ?
C8 C7 C17 C10 -102.0(6) . . . . ?
C6 C7 C8 O43 179.5(6) . . . . ?
C6 C7 C8 N9 2.5(6) . . . . ?
C6 C7 C17 S16 -35.1(6) . . . . ?
C6 C7 C17 C10 147.0(5) . . . . ?
C6 C1 C2 C3 0.7(9) . . . . ?
C6 C5 C4 C3 -1.5(9) . . . . ?
C10 O11 C12 S13 63.4(6) . . . . ?
C10 O11 C12 C24 -120.3(6) . . . . ?
C10 C18 C19 C20 -174.0(5) . . . . ?
C10 C18 C23 C22 173.9(5) . . . . ?
C19 C18 C10 O11 44.8(6) . . . . ?
C19 C18 C10 C17 -134.0(6) . . . . ?
C19 C18 C23 C22 -0.2(8) . . . . ?
C17 S16 C15 C14 31.6(8) . . . . ?
C17 C7 C8 O43 60.9(7) . . . . ?
C17 C7 C8 N9 -116.1(5) . . . . ?
C17 C7 C6 C1 114.4(5) . . . . ?
C17 C7 C6 C5 -64.5(8) . . . . ?
C23 C18 C10 O11 -129.3(5) . . . . ?
C23 C18 C10 C17 51.9(8) . . . . ?
C23 C18 C19 C20 0.2(8) . . . . ?
C23 C22 C21 C20 0.4(9) . . . . ?
C1 N9 C8 O43 -179.5(6) . . . . ?
C1 N9 C8 C7 -2.5(6) . . . . ?
C1 N9 C27 C28 84.5(7) . . . . ?
C1 C6 C5 C4 1.3(9) . . . . ?
C1 C2 C3 Cl34 179.9(5) . . . . ?
C1 C2 C3 C4 -1.0(10) . . . . ?
C49 C44 C25 O26 159.2(6) . . . . ?
C49 C44 C25 C24 -23.1(9) . . . . ?
C49 C44 C45 C46 1.7(12) . . . . ?
C49 C48 C47 C46 0.6(12) . . . . ?
C5 C6 C1 N9 179.4(5) . . . . ?
C5 C6 C1 C2 -0.9(9) . . . . ?
C5 C4 C3 Cl34 -179.5(5) . . . . ?
C5 C4 C3 C2 1.4(10) . . . . ?
C28 C29 C30 C31 -0.7(11) . . . . ?
C22 C21 C20 C19 -0.4(9) . . . . ?
C44 C49 C48 C47 -0.7(11) . . . . ?
C44 C25 C24 C12 164.2(6) . . . . ?
C44 C45 C46 C47 -1.9(13) . . . . ?
C38 O37 C36 O42 -7.4(9) . . . . ?
C38 O37 C36 N35 175.7(5) . . . . ?
C12 S13 C14 C15 35.4(10) . . . . ?
C12 O11 C10 C18 48.4(6) . . . . ?
C12 O11 C10 C17 -132.7(5) . . . . ?
C25 C44 C45 C46 178.4(7) . . . . ?
C27 N9 C8 O43 8.7(9) . . . . ?
C27 N9 C8 C7 -174.2(5) . . . . ?
C27 N9 C1 C6 173.0(5) . . . . ?
C27 N9 C1 C2 -6.6(10) . . . . ?
C27 C28 C33 C32 -179.2(6) . . . . ?
C27 C28 C29 C30 179.8(6) . . . . ?
C32 C31 C30 C29 0.3(11) . . . . ?
C33 C28 C27 N9 -3.4(9) . . . . ?
C33 C28 C29 C30 0.5(10) . . . . ?
C33 C32 C31 C30 0.3(11) . . . . ?
C29 C28 C27 N9 177.3(5) . . . . ?
C29 C28 C33 C32 0.1(10) . . . . ?
C48 C49 C44 C25 -177.0(6) . . . . ?
C48 C49 C44 C45 -0.4(10) . . . . ?
C31 C32 C33 C28 -0.5(10) . . . . ?
C45 C44 C25 O26 -17.3(10) . . . . ?
C45 C44 C25 C24 160.3(6) . . . . ?
C45 C46 C47 C48 0.7(13) . . . . ?
C14 S13 C12 O11 15.4(6) . . . . ?
C14 S13 C12 C24 -160.6(7) . . . . ?
C15 S16 C17 C7 -141.5(5) . . . . ?
C15 S16 C17 C10 36.7(6) . . . . ?

_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 1.724
_oxdiff_exptl_absorpt_empirical_full_min 0.654
####################################################################### 
# 
# 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_shhk_210812_auto
_database_code_depnum_ccdc_archive 'CCDC 2129099'
loop_
_audit_author_name
_audit_author_address
qwe
;sss
China
;
_audit_update_record             
;
2021-12-16 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_audit_creation_date             2021-12-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H22 O3 S2'
_chemical_formula_sum            'C27 H22 O3 S2'
_chemical_formula_weight         458.56
_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'
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                   10.2253(2)
_cell_length_b                   11.0686(2)
_cell_length_c                   22.4374(5)
_cell_angle_alpha                103.079(2)
_cell_angle_beta                 97.132(2)
_cell_angle_gamma                100.779(2)
_cell_volume                     2392.88(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17895
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.9910
_cell_measurement_theta_min      4.0740
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.555
_exptl_absorpt_coefficient_mu    2.222
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30182
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.502
_diffrn_reflns_theta_min         4.108
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 151.00   0.50    0.10    --  105.51 105.00 -33.00  122
  2  ω    106.00 162.00   0.50    0.10    --  105.51  30.00 -60.00  112
  3  ω    138.00 173.00   0.50    0.10    --  105.51  61.00  60.00   70
  4  ω    105.00 176.00   0.50    0.10    --  105.51  45.00 120.00  142
  5  ω     87.00 115.00   0.50    0.10    --  105.51  61.00  60.00   56
  6  ω    -27.00  16.00   0.50    0.05    --   45.43 -19.00 -60.00   86
  7  ω      6.00  70.00   0.50    0.05    --   45.43 -77.00   0.00  128
  8  ω     34.00 103.00   0.50    0.10    --  105.51 -77.00-150.00  138
  9  ω     32.00  69.00   0.50    0.10    --  105.51 -61.00-150.00   74
 10  ω     36.00  62.00   0.50    0.10    --  105.51 -77.00  90.00   52
 11  ω     76.00 107.00   0.50    0.10    --  105.51 -77.00  90.00   62
 12  ω     66.00  91.00   0.50    0.10    --  105.51 -94.00 120.00   50
 13  ω     36.00  78.00   0.50    0.10    --  105.51 -94.00  30.00   84
 14  ω     35.00 107.00   0.50    0.10    --  105.51-105.00  -2.91  144
 15  ω     65.00  90.00   0.50    0.05    --   45.43-125.00 -90.00   50
 16  ω      6.00  51.00   0.50    0.05    --   45.43-105.00-133.00   90
 17  ω     74.00 107.00   0.50    0.10    --  105.51-105.00-133.00   66
 18  ω    -12.00  24.00   0.50    0.05    --  -45.43  19.00-150.00   72
 19  ω    -65.00 -27.00   0.50    0.10    -- -100.00  61.00-180.00   76
 20  ω    -24.00  29.00   0.50    0.05    --  -45.43  19.00 150.00  106
 21  ω    -69.00 -28.00   0.50    0.10    -- -100.00  61.00  90.00   82
 22  ω   -120.00 -30.00   0.50    0.10    -- -100.00 136.00  40.37  180
 23  ω    -99.00 -31.00   0.50    0.10    -- -100.00 125.00 150.00  136
 24  ω   -112.00 -28.00   0.50    0.10    -- -100.00 125.00  90.00  168
 25  ω   -108.00 -60.00   0.50    0.10    -- -100.00 111.00  54.65   96
 26  ω    -57.00 -11.00   0.50    0.05    --  -45.43 105.00 -33.00   92
 27  ω    -92.00 -54.00   0.50    0.10    -- -100.00 105.00 -33.00   76
 28  ω   -112.00 -42.00   0.50    0.10    -- -100.00 125.00 -90.00  140
 29  ω   -112.00 -71.00   0.50    0.10    -- -100.00 125.00-180.00   82
 30  ω   -175.00 -83.00   0.50    0.10    -- -100.00 -30.00-120.00  184
 31  ω   -173.00-118.00   0.50    0.10    -- -100.00 -61.00 -90.00  110
 32  ω   -113.00 -81.00   0.50    0.10    -- -100.00 -61.00 -90.00   64
 33  ω   -163.00 -85.00   0.50    0.10    -- -100.00 -45.00 -60.00  156
 34  ω   -168.00-142.00   0.50    0.10    -- -100.00 -77.00  30.00   52
 35  ω   -123.00 -76.00   0.50    0.10    -- -100.00 -77.00  30.00   94
 36  ω   -117.00 -29.00   0.50    0.05    --  -45.43 -57.00-120.00  176
 37  ω   -117.00 -35.00   0.50    0.05    --  -45.43 -77.00-180.00  164
 38  ω   -124.00 -86.00   0.50    0.10    -- -100.00-105.00-133.00   76
 39  ω   -153.00-127.00   0.50    0.10    -- -100.00-105.00-133.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1101302000
_diffrn_orient_matrix_UB_12      0.0756817000
_diffrn_orient_matrix_UB_13      -0.0080522000
_diffrn_orient_matrix_UB_21      -0.0136291000
_diffrn_orient_matrix_UB_22      0.0149168000
_diffrn_orient_matrix_UB_23      0.0687559000
_diffrn_orient_matrix_UB_31      0.1092784000
_diffrn_orient_matrix_UB_32      0.1246253000
_diffrn_orient_matrix_UB_33      0.0182099000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8056
_reflns_number_total             9400
_reflns_odcompleteness_completeness 99.86
_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.
 
 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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         9400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.084
_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)+(0.0681P)²+2.5567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1597
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00W(H00W), C01A(H01C)
2.b Secondary CH2 refined with riding coordinates:
 C015(H01H,H01J), C017(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00T(H00T), C010(H010), C013(H013),
 C018(H018), C01B(H01L), C01D(H01D), C01E(H01M), C01F(H01F), C01G(H01N),
 C01H(H01Q), C01I(H01I), C01J(H01R), C01K(H01K), C01L(H01S), C01M(H01W),
 C01N(H01X), C01O(H01O), C01P(H01P), C01Q(H01Y), C01R(H01Z), C01T(H01T),
 C01U(H01U), C01V(H01V)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.46353(5) 0.35350(5) 0.02330(3) 0.02422(14) Uani 1 1 d . . . . .
S002 S 0.53994(5) 0.64843(5) 0.48205(3) 0.02500(14) Uani 1 1 d . . . . .
S003 S 0.29541(6) 0.17971(5) -0.11325(3) 0.02748(15) Uani 1 1 d . . . . .
S004 S 0.69185(6) 0.82588(5) 0.62078(3) 0.02801(15) Uani 1 1 d . . . . .
O005 O 0.69252(17) 0.49674(15) 0.42527(8) 0.0299(4) Uani 1 1 d . . . . .
O006 O 0.31362(17) 0.50547(15) 0.08262(8) 0.0303(4) Uani 1 1 d . . . . .
O007 O 0.35375(18) -0.10049(16) -0.08350(9) 0.0331(4) Uani 1 1 d . . . . .
O008 O 0.61871(18) 1.09314(16) 0.58278(8) 0.0314(4) Uani 1 1 d . . . . .
O009 O 0.12008(17) -0.05674(17) 0.00543(9) 0.0349(4) Uani 1 1 d . . . . .
O00A O 0.88587(18) 1.06183(16) 0.50782(9) 0.0349(4) Uani 1 1 d . . . . .
C00D C 0.7967(2) 0.5802(2) 0.43448(11) 0.0239(5) Uani 1 1 d . . . . .
C00E C -0.0562(2) 0.6161(2) 0.07807(12) 0.0281(5) Uani 1 1 d . . . . .
H00E H -0.061746 0.700428 0.077239 0.034 Uiso 1 1 calc R U . . .
C00F C 1.0581(2) 0.3830(2) 0.41575(12) 0.0278(5) Uani 1 1 d . . . . .
H00F H 1.062963 0.296926 0.412651 0.033 Uiso 1 1 calc R U . . .
C00G C 0.2095(2) 0.4217(2) 0.07231(10) 0.0236(5) Uani 1 1 d . . . . .
C00H C 0.0760(2) 0.4570(2) 0.07786(10) 0.0223(4) Uani 1 1 d . . . . .
C00I C 0.9283(2) 0.5446(2) 0.42497(10) 0.0232(5) Uani 1 1 d . . . . .
C00J C 1.1652(2) 0.5970(2) 0.41832(11) 0.0255(5) Uani 1 1 d . . . . .
H00J H 1.243051 0.657601 0.416738 0.031 Uiso 1 1 calc R U . . .
C00K C -0.1715(2) 0.5286(2) 0.07959(11) 0.0268(5) Uani 1 1 d . . . . .
H00K H -0.256038 0.552541 0.079248 0.032 Uiso 1 1 calc R U . . .
C00L C 0.9365(2) 0.4186(2) 0.42020(11) 0.0241(5) Uani 1 1 d . . . . .
H00L H 0.858051 0.356908 0.419994 0.029 Uiso 1 1 calc R U . . .
C00M C 0.0672(2) 0.5810(2) 0.07777(11) 0.0244(5) Uani 1 1 d . . . . .
H00M H 0.145952 0.641843 0.077514 0.029 Uiso 1 1 calc R U . . .
C00N C 1.1736(2) 0.4725(2) 0.41580(11) 0.0263(5) Uani 1 1 d . . . . .
H00N H 1.257753 0.448378 0.414108 0.032 Uiso 1 1 calc R U . . .
C00O C -0.0401(2) 0.3694(2) 0.07990(11) 0.0249(5) Uani 1 1 d . . . . .
H00O H -0.035207 0.284651 0.080142 0.030 Uiso 1 1 calc R U . . .
C00P C -0.1626(2) 0.4061(2) 0.08159(11) 0.0265(5) Uani 1 1 d . . . . .
H00P H -0.240650 0.346949 0.084140 0.032 Uiso 1 1 calc R U . . .
C00Q C 0.6990(2) 0.8957(2) 0.50662(11) 0.0222(4) Uani 1 1 d . . . . .
C00R C 0.6890(2) 0.7549(2) 0.48015(11) 0.0227(5) Uani 1 1 d . . . . .
C00S C 0.3164(2) 0.2471(2) 0.02749(10) 0.0223(4) Uani 1 1 d . . . . .
C00T C 1.0439(2) 0.6334(2) 0.42313(11) 0.0253(5) Uani 1 1 d . . . . .
H00T H 1.038961 0.719066 0.425203 0.030 Uiso 1 1 calc R U . . .
C00U C 0.7525(2) 0.9757(2) 0.40881(12) 0.0277(5) Uani 1 1 d . . . . .
C00V C 0.2236(2) 0.0193(2) 0.03386(12) 0.0255(5) Uani 1 1 d . . . . .
C00W C 0.7517(2) 0.9378(2) 0.57670(11) 0.0258(5) Uani 1 1 d . . . . .
H00W H 0.852389 0.950904 0.582590 0.031 Uiso 1 1 calc R U . . .
C00X C 0.3044(2) 0.1061(2) 0.00013(11) 0.0230(5) Uani 1 1 d . . . . .
C00Y C 0.5464(2) 0.2545(2) -0.02864(11) 0.0256(5) Uani 1 1 d . . . . .
H00A H 0.632(3) 0.316(3) -0.0258(13) 0.031 Uiso 1 1 d . U . . .
C00Z C 0.2760(3) 0.0226(2) 0.09943(12) 0.0289(5) Uani 1 1 d . . . . .
C010 C 0.7947(2) 0.7144(2) 0.45800(11) 0.0238(5) Uani 1 1 d . . . . .
H010 H 0.872149 0.776651 0.457664 0.029 Uiso 1 1 calc R U . . .
C011 C 0.4510(2) 0.7479(2) 0.53038(12) 0.0273(5) Uani 1 1 d . . . . .
H01E H 0.360(3) 0.693(3) 0.5249(13) 0.033 Uiso 1 1 d . U . . .
C012 C 0.7199(2) 1.0652(2) 0.60580(11) 0.0258(5) Uani 1 1 d . . . . .
C013 C 0.2123(2) 0.2875(2) 0.05102(11) 0.0242(5) Uani 1 1 d . . . . .
H013 H 0.137006 0.225426 0.053887 0.029 Uiso 1 1 calc R U . . .
C014 C 0.8097(3) 1.1535(2) 0.66239(11) 0.0296(5) Uani 1 1 d . . . . .
C015 C 0.5099(2) 0.7938(2) 0.59985(12) 0.0298(5) Uani 1 1 d . . . . .
H01H H 0.470385 0.728791 0.620339 0.036 Uiso 1 1 calc R U . . .
H01J H 0.479959 0.872581 0.617109 0.036 Uiso 1 1 calc R U . . .
C016 C 0.2557(2) -0.0621(2) -0.10196(11) 0.0277(5) Uani 1 1 d . . . . .
C017 C 0.4779(2) 0.2061(2) -0.09696(12) 0.0301(5) Uani 1 1 d . . . . .
H01A H 0.503096 0.124944 -0.114545 0.036 Uiso 1 1 calc R U . . .
H01B H 0.515766 0.267993 -0.119448 0.036 Uiso 1 1 calc R U . . .
C018 C 0.3879(3) 0.1124(2) 0.13591(12) 0.0307(5) Uani 1 1 d . . . . .
H018 H 0.433892 0.176854 0.119471 0.037 Uiso 1 1 calc R U . . .
C019 C 0.7889(2) 0.9828(2) 0.47593(11) 0.0251(5) Uani 1 1 d . . . . .
C01A C 0.2385(2) 0.0681(2) -0.06837(11) 0.0258(5) Uani 1 1 d . . . . .
H01C H 0.139291 0.062045 -0.069708 0.031 Uiso 1 1 calc R U . . .
C01B C 0.6467(3) 0.8845(2) 0.36853(12) 0.0312(5) Uani 1 1 d . . . . .
H01L H 0.592718 0.822250 0.383548 0.037 Uiso 1 1 calc R U . . .
C01C C 0.1543(3) -0.1393(2) -0.15755(12) 0.0341(6) Uani 1 1 d . . . . .
C01D C 0.2114(3) -0.0729(2) 0.12432(14) 0.0376(6) Uani 1 1 d . . . . .
H01D H 0.136408 -0.136052 0.099577 0.045 Uiso 1 1 calc R U . . .
C01E C 0.8287(3) 1.0676(3) 0.38598(14) 0.0379(6) Uani 1 1 d . . . . .
H01M H 0.900448 1.130375 0.413353 0.045 Uiso 1 1 calc R U . . .
C01F C 0.4326(3) 0.1079(3) 0.19668(13) 0.0411(6) Uani 1 1 d . . . . .
H01F H 0.508303 0.169867 0.221602 0.049 Uiso 1 1 calc R U . . .
C01G C 0.7658(3) 1.2596(2) 0.69261(12) 0.0353(6) Uani 1 1 d . . . . .
H01N H 0.677474 1.269317 0.679038 0.042 Uiso 1 1 calc R U . . .
C01H C 0.6202(3) 0.8850(3) 0.30605(13) 0.0430(7) Uani 1 1 d . . . . .
H01Q H 0.548789 0.822439 0.278375 0.052 Uiso 1 1 calc R U . . .
C01I C 0.1832(4) -0.2482(3) -0.19337(13) 0.0464(8) Uani 1 1 d . . . . .
H01I H 0.268685 -0.268334 -0.184545 0.056 Uiso 1 1 calc R U . . .
C01J C 0.8493(3) 1.3505(3) 0.74203(13) 0.0425(7) Uani 1 1 d . . . . .
H01R H 0.818340 1.422016 0.762440 0.051 Uiso 1 1 calc R U . . .
C01K C 0.2559(4) -0.0761(3) 0.18457(15) 0.0496(8) Uani 1 1 d . . . . .
H01K H 0.209944 -0.140066 0.201273 0.060 Uiso 1 1 calc R U . . .
C01L C 0.9384(3) 1.1388(3) 0.68374(13) 0.0402(6) Uani 1 1 d . . . . .
H01S H 0.969027 1.065945 0.664640 0.048 Uiso 1 1 calc R U . . .
C01M C 0.8021(4) 1.0690(3) 0.32455(15) 0.0496(8) Uani 1 1 d . . . . .
H01W H 0.854391 1.132675 0.309745 0.060 Uiso 1 1 calc R U . . .
C01N C 0.9772(3) 1.3371(3) 0.76150(13) 0.0467(8) Uani 1 1 d . . . . .
H01X H 1.035377 1.401013 0.794650 0.056 Uiso 1 1 calc R U . . .
C01O C 0.3667(4) 0.0133(3) 0.22067(14) 0.0485(8) Uani 1 1 d . . . . .
H01O H 0.397637 0.009855 0.261833 0.058 Uiso 1 1 calc R U . . .
C01P C 0.0846(5) -0.3276(3) -0.24260(14) 0.0606(11) Uani 1 1 d . . . . .
H01P H 0.104252 -0.401077 -0.267825 0.073 Uiso 1 1 calc R U . . .
C01Q C 0.6982(4) 0.9767(3) 0.28443(14) 0.0492(8) Uani 1 1 d . . . . .
H01Y H 0.680351 0.976454 0.241818 0.059 Uiso 1 1 calc R U . . .
C01R C 1.0220(3) 1.2323(3) 0.73358(15) 0.0501(8) Uani 1 1 d . . . . .
H01Z H 1.110034 1.223227 0.748162 0.060 Uiso 1 1 calc R U . . .
C01T C 0.0288(3) -0.1120(3) -0.17193(15) 0.0486(8) Uani 1 1 d . . . . .
H01T H 0.008865 -0.036792 -0.148476 0.058 Uiso 1 1 calc R U . . .
C01U C -0.0395(4) -0.3007(4) -0.25473(16) 0.0687(13) Uani 1 1 d . . . . .
H01U H -0.106514 -0.356896 -0.287365 0.082 Uiso 1 1 calc R U . . .
C01V C -0.0674(4) -0.1933(4) -0.22008(17) 0.0675(11) Uani 1 1 d . . . . .
H01V H -0.153426 -0.174397 -0.229109 0.081 Uiso 1 1 calc R U . . .
H00X H 0.391(3) 0.085(2) 0.0003(11) 0.016(6) Uiso 1 1 d . . . . .
H00Q H 0.614(3) 0.915(3) 0.5003(13) 0.025(7) Uiso 1 1 d . . . . .
H00B H 0.564(3) 0.184(3) -0.0108(13) 0.024(7) Uiso 1 1 d . . . . .
H01G H 0.440(3) 0.823(3) 0.5140(13) 0.025(7) 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
S001 C00S 1.756(2) . ?
S001 C00Y 1.814(2) . ?
S002 C00R 1.756(2) . ?
S002 C011 1.815(3) . ?
S003 C017 1.811(3) . ?
S003 C01A 1.821(2) . ?
S004 C00W 1.819(2) . ?
S004 C015 1.808(3) . ?
O005 C00D 1.233(3) . ?
O006 C00G 1.233(3) . ?
O007 C016 1.222(3) . ?
O008 C012 1.222(3) . ?
O009 C00V 1.222(3) . ?
O00A C019 1.215(3) . ?
C00D C00I 1.497(3) . ?
C00D C010 1.465(3) . ?
C00E H00E 0.9500 . ?
C00E C00K 1.388(3) . ?
C00E C00M 1.388(3) . ?
C00F H00F 0.9500 . ?
C00F C00L 1.382(3) . ?
C00F C00N 1.392(3) . ?
C00G C00H 1.500(3) . ?
C00G C013 1.462(3) . ?
C00H C00M 1.392(3) . ?
C00H C00O 1.398(3) . ?
C00I C00L 1.394(3) . ?
C00I C00T 1.400(3) . ?
C00J H00J 0.9500 . ?
C00J C00N 1.386(3) . ?
C00J C00T 1.383(3) . ?
C00K H00K 0.9500 . ?
C00K C00P 1.386(3) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00P 1.389(3) . ?
C00P H00P 0.9500 . ?
C00Q C00R 1.516(3) . ?
C00Q C00W 1.531(3) . ?
C00Q C019 1.541(3) . ?
C00Q H00Q 0.93(3) . ?
C00R C010 1.352(3) . ?
C00S C00X 1.518(3) . ?
C00S C013 1.350(3) . ?
C00T H00T 0.9500 . ?
C00U C019 1.486(4) . ?
C00U C01B 1.394(4) . ?
C00U C01E 1.393(3) . ?
C00V C00X 1.538(3) . ?
C00V C00Z 1.492(4) . ?
C00W H00W 1.0000 . ?
C00W C012 1.525(3) . ?
C00X C01A 1.529(3) . ?
C00X H00X 0.96(3) . ?
C00Y H00A 0.99(3) . ?
C00Y C017 1.533(3) . ?
C00Y H00B 0.99(3) . ?
C00Z C018 1.393(4) . ?
C00Z C01D 1.402(3) . ?
C010 H010 0.9500 . ?
C011 H01E 0.99(3) . ?
C011 C015 1.531(4) . ?
C011 H01G 1.00(3) . ?
C012 C014 1.491(3) . ?
C013 H013 0.9500 . ?
C014 C01G 1.398(4) . ?
C014 C01L 1.395(4) . ?
C015 H01H 0.9900 . ?
C015 H01J 0.9900 . ?
C016 C01A 1.521(3) . ?
C016 C01C 1.492(3) . ?
C017 H01A 0.9900 . ?
C017 H01B 0.9900 . ?
C018 H018 0.9500 . ?
C018 C01F 1.398(4) . ?
C01A H01C 1.0000 . ?
C01B H01L 0.9500 . ?
C01B C01H 1.396(4) . ?
C01C C01I 1.392(4) . ?
C01C C01T 1.390(4) . ?
C01D H01D 0.9500 . ?
C01D C01K 1.382(4) . ?
C01E H01M 0.9500 . ?
C01E C01M 1.376(4) . ?
C01F H01F 0.9500 . ?
C01F C01O 1.387(4) . ?
C01G H01N 0.9500 . ?
C01G C01J 1.382(4) . ?
C01H H01Q 0.9500 . ?
C01H C01Q 1.385(4) . ?
C01I H01I 0.9500 . ?
C01I C01P 1.401(5) . ?
C01J H01R 0.9500 . ?
C01J C01N 1.371(5) . ?
C01K H01K 0.9500 . ?
C01K C01O 1.381(5) . ?
C01L H01S 0.9500 . ?
C01L C01R 1.400(4) . ?
C01M H01W 0.9500 . ?
C01M C01Q 1.386(5) . ?
C01N H01X 0.9500 . ?
C01N C01R 1.375(5) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01U 1.366(6) . ?
C01Q H01Y 0.9500 . ?
C01R H01Z 0.9500 . ?
C01T H01T 0.9500 . ?
C01T C01V 1.382(4) . ?
C01U H01U 0.9500 . ?
C01U C01V 1.365(6) . ?
C01V H01V 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00S S001 C00Y 103.28(11) . . ?
C00R S002 C011 103.36(11) . . ?
C017 S003 C01A 103.81(11) . . ?
C015 S004 C00W 103.76(11) . . ?
O005 C00D C00I 120.2(2) . . ?
O005 C00D C010 120.5(2) . . ?
C010 C00D C00I 119.21(19) . . ?
C00K C00E H00E 119.8 . . ?
C00M C00E H00E 119.8 . . ?
C00M C00E C00K 120.4(2) . . ?
C00L C00F H00F 119.8 . . ?
C00L C00F C00N 120.3(2) . . ?
C00N C00F H00F 119.8 . . ?
O006 C00G C00H 120.1(2) . . ?
O006 C00G C013 120.9(2) . . ?
C013 C00G C00H 118.85(19) . . ?
C00M C00H C00G 117.9(2) . . ?
C00M C00H C00O 119.2(2) . . ?
C00O C00H C00G 122.8(2) . . ?
C00L C00I C00D 118.2(2) . . ?
C00L C00I C00T 119.0(2) . . ?
C00T C00I C00D 122.8(2) . . ?
C00N C00J H00J 119.9 . . ?
C00T C00J H00J 119.9 . . ?
C00T C00J C00N 120.2(2) . . ?
C00E C00K H00K 120.2 . . ?
C00P C00K C00E 119.6(2) . . ?
C00P C00K H00K 120.2 . . ?
C00F C00L C00I 120.3(2) . . ?
C00F C00L H00L 119.8 . . ?
C00I C00L H00L 119.8 . . ?
C00E C00M C00H 120.3(2) . . ?
C00E C00M H00M 119.9 . . ?
C00H C00M H00M 119.9 . . ?
C00F C00N H00N 120.2 . . ?
C00J C00N C00F 119.7(2) . . ?
C00J C00N H00N 120.2 . . ?
C00H C00O H00O 120.0 . . ?
C00P C00O C00H 120.1(2) . . ?
C00P C00O H00O 120.0 . . ?
C00K C00P C00O 120.4(2) . . ?
C00K C00P H00P 119.8 . . ?
C00O C00P H00P 119.8 . . ?
C00R C00Q C00W 112.07(18) . . ?
C00R C00Q C019 114.13(19) . . ?
C00R C00Q H00Q 110.2(17) . . ?
C00W C00Q C019 107.75(18) . . ?
C00W C00Q H00Q 107.2(17) . . ?
C019 C00Q H00Q 105.1(17) . . ?
C00Q C00R S002 117.90(16) . . ?
C010 C00R S002 121.95(18) . . ?
C010 C00R C00Q 120.11(19) . . ?
C00X C00S S001 118.07(16) . . ?
C013 C00S S001 122.09(18) . . ?
C013 C00S C00X 119.74(19) . . ?
C00I C00T H00T 119.8 . . ?
C00J C00T C00I 120.4(2) . . ?
C00J C00T H00T 119.8 . . ?
C01B C00U C019 123.8(2) . . ?
C01E C00U C019 117.1(2) . . ?
C01E C00U C01B 119.1(2) . . ?
O009 C00V C00X 119.3(2) . . ?
O009 C00V C00Z 120.5(2) . . ?
C00Z C00V C00X 120.1(2) . . ?
S004 C00W H00W 107.1 . . ?
C00Q C00W S004 115.88(16) . . ?
C00Q C00W H00W 107.1 . . ?
C012 C00W S004 108.04(16) . . ?
C012 C00W C00Q 111.17(19) . . ?
C012 C00W H00W 107.1 . . ?
C00S C00X C00V 114.14(19) . . ?
C00S C00X C01A 110.11(19) . . ?
C00S C00X H00X 112.2(15) . . ?
C00V C00X H00X 106.5(15) . . ?
C01A C00X C00V 108.47(19) . . ?
C01A C00X H00X 105.0(15) . . ?
S001 C00Y H00A 99.8(16) . . ?
S001 C00Y H00B 108.8(16) . . ?
H00A C00Y H00B 110(2) . . ?
C017 C00Y S001 116.95(17) . . ?
C017 C00Y H00A 108.6(17) . . ?
C017 C00Y H00B 111.6(16) . . ?
C018 C00Z C00V 123.4(2) . . ?
C018 C00Z C01D 118.9(2) . . ?
C01D C00Z C00V 117.6(2) . . ?
C00D C010 H010 118.1 . . ?
C00R C010 C00D 123.9(2) . . ?
C00R C010 H010 118.1 . . ?
S002 C011 H01E 103.6(17) . . ?
S002 C011 H01G 110.9(15) . . ?
H01E C011 H01G 107(2) . . ?
C015 C011 S002 116.65(18) . . ?
C015 C011 H01E 108.8(17) . . ?
C015 C011 H01G 109.0(16) . . ?
O008 C012 C00W 119.2(2) . . ?
O008 C012 C014 120.3(2) . . ?
C014 C012 C00W 120.5(2) . . ?
C00G C013 H013 118.3 . . ?
C00S C013 C00G 123.3(2) . . ?
C00S C013 H013 118.3 . . ?
C01G C014 C012 118.1(2) . . ?
C01L C014 C012 122.7(2) . . ?
C01L C014 C01G 119.1(2) . . ?
S004 C015 H01H 108.1 . . ?
S004 C015 H01J 108.1 . . ?
C011 C015 S004 116.65(17) . . ?
C011 C015 H01H 108.1 . . ?
C011 C015 H01J 108.1 . . ?
H01H C015 H01J 107.3 . . ?
O007 C016 C01A 119.3(2) . . ?
O007 C016 C01C 121.3(2) . . ?
C01C C016 C01A 119.5(2) . . ?
S003 C017 H01A 108.0 . . ?
S003 C017 H01B 108.0 . . ?
C00Y C017 S003 117.15(17) . . ?
C00Y C017 H01A 108.0 . . ?
C00Y C017 H01B 108.0 . . ?
H01A C017 H01B 107.3 . . ?
C00Z C018 H018 119.9 . . ?
C00Z C018 C01F 120.1(2) . . ?
C01F C018 H018 119.9 . . ?
O00A C019 C00Q 119.3(2) . . ?
O00A C019 C00U 120.3(2) . . ?
C00U C019 C00Q 120.3(2) . . ?
S003 C01A H01C 107.0 . . ?
C00X C01A S003 115.50(16) . . ?
C00X C01A H01C 107.0 . . ?
C016 C01A S003 107.74(16) . . ?
C016 C01A C00X 112.07(19) . . ?
C016 C01A H01C 107.0 . . ?
C00U C01B H01L 120.1 . . ?
C00U C01B C01H 119.8(2) . . ?
C01H C01B H01L 120.1 . . ?
C01I C01C C016 118.4(3) . . ?
C01T C01C C016 122.4(3) . . ?
C01T C01C C01I 119.1(3) . . ?
C00Z C01D H01D 119.7 . . ?
C01K C01D C00Z 120.5(3) . . ?
C01K C01D H01D 119.7 . . ?
C00U C01E H01M 119.4 . . ?
C01M C01E C00U 121.2(3) . . ?
C01M C01E H01M 119.4 . . ?
C018 C01F H01F 119.9 . . ?
C01O C01F C018 120.2(3) . . ?
C01O C01F H01F 119.9 . . ?
C014 C01G H01N 119.6 . . ?
C01J C01G C014 120.7(3) . . ?
C01J C01G H01N 119.6 . . ?
C01B C01H H01Q 120.0 . . ?
C01Q C01H C01B 120.0(3) . . ?
C01Q C01H H01Q 120.0 . . ?
C01C C01I H01I 120.4 . . ?
C01C C01I C01P 119.1(4) . . ?
C01P C01I H01I 120.4 . . ?
C01G C01J H01R 120.1 . . ?
C01N C01J C01G 119.8(3) . . ?
C01N C01J H01R 120.1 . . ?
C01D C01K H01K 119.8 . . ?
C01O C01K C01D 120.5(3) . . ?
C01O C01K H01K 119.8 . . ?
C014 C01L H01S 120.3 . . ?
C014 C01L C01R 119.4(3) . . ?
C01R C01L H01S 120.3 . . ?
C01E C01M H01W 120.3 . . ?
C01E C01M C01Q 119.5(3) . . ?
C01Q C01M H01W 120.3 . . ?
C01J C01N H01X 119.6 . . ?
C01J C01N C01R 120.8(3) . . ?
C01R C01N H01X 119.6 . . ?
C01F C01O H01O 120.1 . . ?
C01K C01O C01F 119.9(3) . . ?
C01K C01O H01O 120.1 . . ?
C01I C01P H01P 119.6 . . ?
C01U C01P C01I 120.7(4) . . ?
C01U C01P H01P 119.6 . . ?
C01H C01Q C01M 120.4(3) . . ?
C01H C01Q H01Y 119.8 . . ?
C01M C01Q H01Y 119.8 . . ?
C01L C01R H01Z 119.9 . . ?
C01N C01R C01L 120.2(3) . . ?
C01N C01R H01Z 119.9 . . ?
C01C C01T H01T 119.8 . . ?
C01V C01T C01C 120.5(4) . . ?
C01V C01T H01T 119.8 . . ?
C01P C01U H01U 119.9 . . ?
C01V C01U C01P 120.2(3) . . ?
C01V C01U H01U 119.9 . . ?
C01T C01V H01V 119.8 . . ?
C01U C01V C01T 120.4(4) . . ?
C01U C01V H01V 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C00S C00X C00V 148.15(17) . . . . ?
S001 C00S C00X C01A -89.6(2) . . . . ?
S001 C00S C013 C00G 2.9(3) . . . . ?
S001 C00Y C017 S003 -30.3(2) . . . . ?
S002 C00R C010 C00D -0.8(3) . . . . ?
S002 C011 C015 S004 33.9(2) . . . . ?
S004 C00W C012 O008 -98.0(2) . . . . ?
S004 C00W C012 C014 80.8(2) . . . . ?
O005 C00D C00I C00L -14.9(3) . . . . ?
O005 C00D C00I C00T 167.6(2) . . . . ?
O005 C00D C010 C00R 10.8(4) . . . . ?
O006 C00G C00H C00M 17.3(3) . . . . ?
O006 C00G C00H C00O -166.0(2) . . . . ?
O006 C00G C013 C00S -16.1(4) . . . . ?
O007 C016 C01A S003 100.3(2) . . . . ?
O007 C016 C01A C00X -27.9(3) . . . . ?
O007 C016 C01C C01I -8.9(4) . . . . ?
O007 C016 C01C C01T 166.0(3) . . . . ?
O008 C012 C014 C01G 8.3(3) . . . . ?
O008 C012 C014 C01L -167.5(2) . . . . ?
O009 C00V C00X C00S 118.4(2) . . . . ?
O009 C00V C00X C01A -4.7(3) . . . . ?
O009 C00V C00Z C018 -175.4(2) . . . . ?
O009 C00V C00Z C01D 7.0(3) . . . . ?
C00D C00I C00L C00F -175.5(2) . . . . ?
C00D C00I C00T C00J 175.7(2) . . . . ?
C00E C00K C00P C00O -2.3(4) . . . . ?
C00G C00H C00M C00E 175.1(2) . . . . ?
C00G C00H C00O C00P -176.4(2) . . . . ?
C00H C00G C013 C00S 160.2(2) . . . . ?
C00H C00O C00P C00K 1.7(4) . . . . ?
C00I C00D C010 C00R -165.9(2) . . . . ?
C00K C00E C00M C00H 1.2(4) . . . . ?
C00L C00F C00N C00J -2.1(4) . . . . ?
C00L C00I C00T C00J -1.7(3) . . . . ?
C00M C00E C00K C00P 0.8(4) . . . . ?
C00M C00H C00O C00P 0.2(3) . . . . ?
C00N C00F C00L C00I -0.2(4) . . . . ?
C00N C00J C00T C00I -0.5(4) . . . . ?
C00O C00H C00M C00E -1.7(3) . . . . ?
C00Q C00R C010 C00D 176.8(2) . . . . ?
C00Q C00W C012 O008 30.2(3) . . . . ?
C00Q C00W C012 C014 -150.9(2) . . . . ?
C00R S002 C011 C015 -71.30(19) . . . . ?
C00R C00Q C00W S004 -38.2(2) . . . . ?
C00R C00Q C00W C012 -162.08(19) . . . . ?
C00R C00Q C019 O00A -121.3(2) . . . . ?
C00R C00Q C019 C00U 62.4(3) . . . . ?
C00S S001 C00Y C017 68.87(19) . . . . ?
C00S C00X C01A S003 41.8(2) . . . . ?
C00S C00X C01A C016 165.69(19) . . . . ?
C00T C00I C00L C00F 2.1(3) . . . . ?
C00T C00J C00N C00F 2.4(4) . . . . ?
C00U C01B C01H C01Q -0.7(4) . . . . ?
C00U C01E C01M C01Q -0.6(5) . . . . ?
C00V C00X C01A S003 167.36(16) . . . . ?
C00V C00X C01A C016 -68.8(2) . . . . ?
C00V C00Z C018 C01F -178.8(2) . . . . ?
C00V C00Z C01D C01K 179.3(3) . . . . ?
C00W S004 C015 C011 54.5(2) . . . . ?
C00W C00Q C00R S002 86.6(2) . . . . ?
C00W C00Q C00R C010 -91.1(3) . . . . ?
C00W C00Q C019 O00A 3.8(3) . . . . ?
C00W C00Q C019 C00U -172.4(2) . . . . ?
C00W C012 C014 C01G -170.5(2) . . . . ?
C00W C012 C014 C01L 13.7(4) . . . . ?
C00X C00S C013 C00G -173.5(2) . . . . ?
C00X C00V C00Z C018 8.5(3) . . . . ?
C00X C00V C00Z C01D -169.2(2) . . . . ?
C00Y S001 C00S C00X 10.6(2) . . . . ?
C00Y S001 C00S C013 -165.8(2) . . . . ?
C00Z C00V C00X C00S -65.4(3) . . . . ?
C00Z C00V C00X C01A 171.5(2) . . . . ?
C00Z C018 C01F C01O 0.7(4) . . . . ?
C00Z C01D C01K C01O -1.5(5) . . . . ?
C010 C00D C00I C00L 161.8(2) . . . . ?
C010 C00D C00I C00T -15.7(3) . . . . ?
C011 S002 C00R C00Q -9.8(2) . . . . ?
C011 S002 C00R C010 167.9(2) . . . . ?
C012 C014 C01G C01J -174.4(2) . . . . ?
C012 C014 C01L C01R 173.8(3) . . . . ?
C013 C00G C00H C00M -159.1(2) . . . . ?
C013 C00G C00H C00O 17.6(3) . . . . ?
C013 C00S C00X C00V -35.3(3) . . . . ?
C013 C00S C00X C01A 86.9(3) . . . . ?
C014 C01G C01J C01N 0.4(4) . . . . ?
C014 C01L C01R C01N 0.5(5) . . . . ?
C015 S004 C00W C00Q -53.9(2) . . . . ?
C015 S004 C00W C012 71.59(18) . . . . ?
C016 C01C C01I C01P 174.6(2) . . . . ?
C016 C01C C01T C01V -173.3(3) . . . . ?
C017 S003 C01A C00X 51.2(2) . . . . ?
C017 S003 C01A C016 -74.94(18) . . . . ?
C018 C00Z C01D C01K 1.6(4) . . . . ?
C018 C01F C01O C01K -0.6(5) . . . . ?
C019 C00Q C00R S002 -150.55(17) . . . . ?
C019 C00Q C00R C010 31.7(3) . . . . ?
C019 C00Q C00W S004 -164.60(16) . . . . ?
C019 C00Q C00W C012 71.5(2) . . . . ?
C019 C00U C01B C01H -179.8(2) . . . . ?
C019 C00U C01E C01M -179.7(3) . . . . ?
C01A S003 C017 C00Y -56.6(2) . . . . ?
C01A C016 C01C C01I 169.8(2) . . . . ?
C01A C016 C01C C01T -15.3(4) . . . . ?
C01B C00U C019 O00A 177.1(2) . . . . ?
C01B C00U C019 C00Q -6.7(4) . . . . ?
C01B C00U C01E C01M -0.6(4) . . . . ?
C01B C01H C01Q C01M -0.5(5) . . . . ?
C01C C016 C01A S003 -78.5(2) . . . . ?
C01C C016 C01A C00X 153.4(2) . . . . ?
C01C C01I C01P C01U -1.4(4) . . . . ?
C01C C01T C01V C01U -1.0(5) . . . . ?
C01D C00Z C018 C01F -1.2(4) . . . . ?
C01D C01K C01O C01F 1.0(5) . . . . ?
C01E C00U C019 O00A -3.9(4) . . . . ?
C01E C00U C019 C00Q 172.3(2) . . . . ?
C01E C00U C01B C01H 1.2(4) . . . . ?
C01E C01M C01Q C01H 1.1(5) . . . . ?
C01G C014 C01L C01R -2.0(4) . . . . ?
C01G C01J C01N C01R -1.9(4) . . . . ?
C01I C01C C01T C01V 1.6(5) . . . . ?
C01I C01P C01U C01V 2.1(5) . . . . ?
C01J C01N C01R C01L 1.5(5) . . . . ?
C01L C014 C01G C01J 1.6(4) . . . . ?
C01P C01U C01V C01T -0.9(5) . . . . ?
C01T C01C C01I C01P -0.5(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.466 0.510 0.746 153.2 53.3 ?
2 0.534 0.490 0.254 153.2 53.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.429
_oxdiff_exptl_absorpt_empirical_full_min 0.657
