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

data_wyh-wzf-360
_database_code_depnum_ccdc_archive 'CCDC 2088081'
_audit_update_record             
;
2021-06-04 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_audit_creation_date             2020-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H32 N2 O8 S4'
_chemical_formula_sum            'C39 H32 N2 O8 S4'
_chemical_formula_weight         784.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.5994(4)
_cell_length_b                   13.0157(5)
_cell_length_c                   13.7849(6)
_cell_angle_alpha                92.349(3)
_cell_angle_beta                 109.747(3)
_cell_angle_gamma                104.027(3)
_cell_volume                     1883.09(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8038
_cell_measurement_temperature    274(30)
_cell_measurement_theta_max      71.4030
_cell_measurement_theta_min      4.2010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.781
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20652
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.481
_diffrn_reflns_theta_min         3.532
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      274(30)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_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    -73.00  37.00   1.00    1.72    --  -35.10  19.00   0.00  110
  2  ω    -54.00  33.00   1.00    1.72    --  -35.10  57.00  60.00   87
  3  ω     23.00  90.00   1.00    1.72    --   35.10-125.00 -30.00   67
  4  ω      6.00 104.00   1.00    1.72    --   35.10  77.00-150.00   98
  5  ω     23.00  90.00   1.00    1.72    --   35.10-125.00 150.00   67
  6  ω    -35.00  57.00   1.00    1.72    --   35.10 -38.00  60.00   92
  7  ω     17.00 104.00   1.00    1.72    --   35.10  57.00 -60.00   87
  8  ω    -35.00  57.00   1.00    1.72    --   35.10 -38.00 150.00   92
  9  ω     13.00 106.00   1.00    1.72    --   35.10  38.00  30.00   93
 10  ω     39.00 127.00   1.00    6.86    --  106.90 -61.00   0.00   88
 11  ω     36.00 113.00   1.00    6.86    --  106.90-111.00 120.00   77
 12  ω     87.00 175.00   1.00    6.86    --  106.90  61.00  90.00   88
 13  ω     37.00 110.00   1.00    6.86    --  106.90 -94.00-180.00   73
 14  ω     61.00 178.00   1.00    6.86    --  106.90  15.00 -30.00  117
 15  ω     39.00 127.00   1.00    6.86    --  106.90 -61.00-120.00   88
 16  ω    101.00 177.00   1.00    6.86    --  106.90  95.00 119.00   76
 17  ω    100.00 178.00   1.00    6.86    --  106.90 111.00 150.00   78
 18  ω     87.00 175.00   1.00    6.86    --  106.90  61.00  30.00   88
 19  ω     37.00 127.00   1.00    6.86    --  106.90 -45.00 120.00   90
 20  ω     36.00 113.00   1.00    6.86    --  106.90-111.00   0.00   77
 21  ω     36.00 113.00   1.00    6.86    --  106.90-111.00 -90.00   77
 22  ω     87.00 177.00   1.00    6.86    --  106.90  45.00-150.00   90
 23  ω     39.00 127.00   1.00    6.86    --  106.90 -61.00 -90.00   88
 24  ω    100.00 178.00   1.00    6.86    --  106.90 111.00 -90.00   78
 25  ω      6.00 104.00   1.00    1.72    --   35.10  77.00  30.00   98
 26  ω     17.00 104.00   1.00    1.72    --   35.10  57.00-180.00   87
 27  ω      6.00 104.00   1.00    1.72    --   35.10  77.00 -30.00   98
 28  ω    -34.00  64.00   1.00    1.72    --   35.10 -77.00   0.00   98
 29  ω     17.00 104.00   1.00    1.72    --   35.10  57.00 120.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0894183000
_diffrn_orient_matrix_UB_12      0.1121665000
_diffrn_orient_matrix_UB_13      0.0487525000
_diffrn_orient_matrix_UB_21      0.0596214000
_diffrn_orient_matrix_UB_22      -0.0443452000
_diffrn_orient_matrix_UB_23      0.1014512000
_diffrn_orient_matrix_UB_31      0.0997950000
_diffrn_orient_matrix_UB_32      -0.0247109000
_diffrn_orient_matrix_UB_33      -0.0411093000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6161
_reflns_number_total             7205
_reflns_odcompleteness_completeness 99.96
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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         0.490
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.025
_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)+(0.1236P)²+0.1517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1769
_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 Secondary CH2 refined with riding coordinates:
 C00S(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00K(H00K), C00M(H00M), C00Q(H00Q), C00R(H00R),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.67221(6) 0.62824(4) 0.26277(4) 0.03991(17) Uani 1 1 d . . . . .
S002 S 0.75565(5) 0.86132(4) 0.32338(4) 0.03584(16) Uani 1 1 d . . . . .
S003 S 0.19879(6) 0.87580(6) 0.24437(5) 0.04805(19) Uani 1 1 d . . . . .
S004 S 0.21591(6) 0.66166(5) 0.18483(5) 0.04467(18) Uani 1 1 d . . . . .
O005 O 0.81257(17) 0.85395(15) 0.24790(15) 0.0474(4) Uani 1 1 d . . . . .
O006 O 0.69041(17) 0.94039(14) 0.32542(15) 0.0470(4) Uani 1 1 d . . . . .
O007 O 0.5655(2) 0.54711(14) 0.26404(16) 0.0531(5) Uani 1 1 d . . . . .
O008 O 0.3086(2) 0.63781(18) 0.14831(18) 0.0598(5) Uani 1 1 d . . . . .
O009 O 0.7968(2) 0.62468(16) 0.32550(15) 0.0551(5) Uani 1 1 d . . . . .
O00A O 0.0783(2) 0.8208(2) 0.24615(19) 0.0661(6) Uani 1 1 d . . . . .
O00B O 0.0939(2) 0.65995(19) 0.11331(17) 0.0626(5) Uani 1 1 d . . . . .
O00C O 0.2797(2) 0.9619(2) 0.32270(19) 0.0703(6) Uani 1 1 d . . . . .
N00D N 0.64271(17) 0.74275(15) 0.30211(15) 0.0349(4) Uani 1 1 d . . . . .
N00E N 0.28295(19) 0.78526(18) 0.25192(17) 0.0427(5) Uani 1 1 d . . . . .
C00F C 0.4478(2) 0.76134(18) 0.46981(17) 0.0363(5) Uani 1 1 d . . . . .
C00G C 0.4883(2) 0.76765(18) 0.37826(17) 0.0357(5) Uani 1 1 d . . . . .
C00H C 0.3294(3) 0.7457(2) 0.7340(2) 0.0467(6) Uani 1 1 d . . . . .
C00I C 0.5847(2) 0.72950(18) 0.37954(17) 0.0371(5) Uani 1 1 d . . . . .
H00I H 0.6168 0.6920 0.4337 0.044 Uiso 1 1 calc R . . . .
C00J C 0.4206(2) 0.84822(19) 0.5107(2) 0.0419(5) Uani 1 1 d . . . . .
H00J H 0.4258 0.9101 0.4791 0.050 Uiso 1 1 calc R . . . .
C00K C 0.4398(2) 0.6701(2) 0.5197(2) 0.0437(5) Uani 1 1 d . . . . .
H00K H 0.4591 0.6114 0.4948 0.052 Uiso 1 1 calc R . . . .
C00L C 0.6645(2) 0.63844(19) 0.13424(19) 0.0420(5) Uani 1 1 d . . . . .
C00M C 0.3861(3) 0.8444(2) 0.5975(2) 0.0438(5) Uani 1 1 d . . . . .
H00M H 0.3702 0.9040 0.6241 0.053 Uiso 1 1 calc R . . . .
C00N C 0.3749(2) 0.7519(2) 0.64562(18) 0.0408(5) Uani 1 1 d . . . . .
C00O C 0.8662(2) 0.86602(19) 0.44846(19) 0.0401(5) Uani 1 1 d . . . . .
C00P C 0.1964(3) 0.5773(2) 0.2778(2) 0.0539(7) Uani 1 1 d . . . . .
C00Q C 0.9726(2) 0.8305(2) 0.4584(2) 0.0490(6) Uani 1 1 d . . . . .
H00Q H 0.9888 0.8092 0.4002 0.059 Uiso 1 1 calc R . . . .
C00R C 0.4039(3) 0.6658(2) 0.6052(2) 0.0449(5) Uani 1 1 d . . . . .
H00R H 0.3989 0.6039 0.6368 0.054 Uiso 1 1 calc R . . . .
C00S C 0.4243(2) 0.8240(2) 0.29011(19) 0.0404(5) Uani 1 1 d . . . . .
H00A H 0.4502 0.9002 0.3136 0.049 Uiso 1 1 calc R . . . .
H00B H 0.4529 0.8132 0.2330 0.049 Uiso 1 1 calc R . . . .
C00T C 0.8430(3) 0.9010(2) 0.5344(2) 0.0519(6) Uani 1 1 d . . . . .
H00T H 0.7724 0.9263 0.5264 0.062 Uiso 1 1 calc R . . . .
C00U C 0.9269(3) 0.8975(3) 0.6323(2) 0.0647(8) Uani 1 1 d . . . . .
H00U H 0.9126 0.9205 0.6909 0.078 Uiso 1 1 calc R . . . .
C00V C 1.0541(3) 0.8279(3) 0.5579(3) 0.0624(8) Uani 1 1 d . . . . .
H00V H 1.1256 0.8036 0.5667 0.075 Uiso 1 1 calc R . . . .
C00W C 0.5501(3) 0.6409(2) 0.0599(2) 0.0494(6) Uani 1 1 d . . . . .
H00W H 0.4803 0.6419 0.0783 0.059 Uiso 1 1 calc R . . . .
C00X C 1.0311(3) 0.8604(3) 0.6436(3) 0.0661(8) Uani 1 1 d . . . . .
H00X H 1.0863 0.8573 0.7098 0.079 Uiso 1 1 calc R . . . .
C00Y C 0.1785(3) 0.9236(3) 0.1232(3) 0.0554(7) Uani 1 1 d . . . . .
C00Z C 0.5423(3) 0.6418(3) -0.0418(2) 0.0604(7) Uani 1 1 d . . . . .
H00Z H 0.4671 0.6451 -0.0930 0.072 Uiso 1 1 calc R . . . .
C010 C 0.3676(3) 0.8318(3) 0.8106(2) 0.0634(8) Uani 1 1 d . . . . .
H010 H 0.4222 0.8957 0.8067 0.076 Uiso 1 1 calc R . . . .
C011 C 0.6467(4) 0.6378(3) -0.0683(2) 0.0681(9) Uani 1 1 d . . . . .
H011 H 0.6404 0.6372 -0.1374 0.082 Uiso 1 1 calc R . . . .
C012 C 0.2442(3) 0.6514(3) 0.7402(3) 0.0598(7) Uani 1 1 d . . . . .
H012 H 0.2175 0.5926 0.6895 0.072 Uiso 1 1 calc R . . . .
C013 C 0.2550(4) 0.4958(3) 0.2903(3) 0.0745(10) Uani 1 1 d . . . . .
H013 H 0.3084 0.4888 0.2546 0.089 Uiso 1 1 calc R . . . .
C014 C 0.1181(3) 0.5919(3) 0.3319(3) 0.0739(10) Uani 1 1 d . . . . .
H014 H 0.0802 0.6478 0.3227 0.089 Uiso 1 1 calc R . . . .
C015 C 0.0729(4) 0.8725(3) 0.0367(3) 0.0669(8) Uani 1 1 d . . . . .
H015 H 0.0139 0.8124 0.0420 0.080 Uiso 1 1 calc R . . . .
C016 C 0.7694(3) 0.6357(3) 0.1096(2) 0.0584(7) Uani 1 1 d . . . . .
H016 H 0.8455 0.6346 0.1608 0.070 Uiso 1 1 calc R . . . .
C017 C 0.7578(3) 0.6346(3) 0.0059(3) 0.0713(10) Uani 1 1 d . . . . .
H017 H 0.8269 0.6317 -0.0130 0.086 Uiso 1 1 calc R . . . .
C018 C 0.2453(5) 1.0506(4) 0.0193(5) 0.0973(16) Uani 1 1 d . . . . .
H018 H 0.3029 1.1112 0.0130 0.117 Uiso 1 1 calc R . . . .
C019 C 0.1412(6) 0.9992(4) -0.0649(4) 0.0961(15) Uani 1 1 d . . . . .
H019 H 0.1285 1.0248 -0.1286 0.115 Uiso 1 1 calc R . . . .
C01A C 0.0555(5) 0.9111(4) -0.0572(3) 0.0873(12) Uani 1 1 d . . . . .
H01A H -0.0151 0.8768 -0.1155 0.105 Uiso 1 1 calc R . . . .
C01B C 0.2312(6) 0.4240(4) 0.3587(4) 0.1055(18) Uani 1 1 d . . . . .
H01B H 0.2677 0.3672 0.3678 0.127 Uiso 1 1 calc R . . . .
C01C C 0.3242(5) 0.8230(4) 0.8935(3) 0.0898(14) Uani 1 1 d . . . . .
H01C H 0.3523 0.8804 0.9459 0.108 Uiso 1 1 calc R . . . .
C01D C 0.2660(4) 1.0118(3) 0.1162(4) 0.0745(10) Uani 1 1 d . . . . .
H01D H 0.3375 1.0455 0.1740 0.089 Uiso 1 1 calc R . . . .
C01E C 0.0993(4) 0.5202(5) 0.3995(4) 0.1036(18) Uani 1 1 d . . . . .
H01E H 0.0482 0.5282 0.4371 0.124 Uiso 1 1 calc R . . . .
C01F C 0.2404(5) 0.7304(4) 0.8989(3) 0.0931(15) Uani 1 1 d . . . . .
H01F H 0.2115 0.7253 0.9542 0.112 Uiso 1 1 calc R . . . .
C01G C 0.1999(4) 0.6460(4) 0.8223(3) 0.0821(12) Uani 1 1 d . . . . .
H01G H 0.1418 0.5839 0.8250 0.098 Uiso 1 1 calc R . . . .
C01H C 0.1544(5) 0.4370(4) 0.4125(4) 0.116(2) Uani 1 1 d . . . . .
H01H H 0.1396 0.3892 0.4581 0.139 Uiso 1 1 calc R . . . .


_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 O007 1.425(2) . ?
S001 O009 1.425(2) . ?
S001 N00D 1.714(2) . ?
S001 C00L 1.756(3) . ?
S002 O005 1.4194(19) . ?
S002 O006 1.4220(18) . ?
S002 N00D 1.7051(19) . ?
S002 C00O 1.755(2) . ?
S003 O00A 1.416(2) . ?
S003 O00C 1.417(3) . ?
S003 N00E 1.689(2) . ?
S003 C00Y 1.767(3) . ?
S004 O008 1.421(2) . ?
S004 O00B 1.420(2) . ?
S004 N00E 1.683(2) . ?
S004 C00P 1.758(3) . ?
N00D C00I 1.437(3) . ?
N00E C00S 1.488(3) . ?
C00F C00G 1.487(3) . ?
C00F C00J 1.391(3) . ?
C00F C00K 1.395(3) . ?
C00G C00I 1.325(3) . ?
C00G C00S 1.514(3) . ?
C00H C00N 1.480(3) . ?
C00H C010 1.384(4) . ?
C00H C012 1.403(4) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00M 1.382(3) . ?
C00K H00K 0.9300 . ?
C00K C00R 1.376(3) . ?
C00L C00W 1.384(4) . ?
C00L C016 1.377(4) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.397(3) . ?
C00N C00R 1.392(4) . ?
C00O C00Q 1.387(4) . ?
C00O C00T 1.383(4) . ?
C00P C013 1.379(5) . ?
C00P C014 1.395(5) . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.386(4) . ?
C00R H00R 0.9300 . ?
C00S H00A 0.9700 . ?
C00S H00B 0.9700 . ?
C00T H00T 0.9300 . ?
C00T C00U 1.382(4) . ?
C00U H00U 0.9300 . ?
C00U C00X 1.371(5) . ?
C00V H00V 0.9300 . ?
C00V C00X 1.368(5) . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.375(4) . ?
C00X H00X 0.9300 . ?
C00Y C015 1.384(5) . ?
C00Y C01D 1.367(5) . ?
C00Z H00Z 0.9300 . ?
C00Z C011 1.388(5) . ?
C010 H010 0.9300 . ?
C010 C01C 1.395(5) . ?
C011 H011 0.9300 . ?
C011 C017 1.360(5) . ?
C012 H012 0.9300 . ?
C012 C01G 1.389(4) . ?
C013 H013 0.9300 . ?
C013 C01B 1.401(6) . ?
C014 H014 0.9300 . ?
C014 C01E 1.377(5) . ?
C015 H015 0.9300 . ?
C015 C01A 1.376(5) . ?
C016 H016 0.9300 . ?
C016 C017 1.390(5) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C019 1.360(8) . ?
C018 C01D 1.412(6) . ?
C019 H019 0.9300 . ?
C019 C01A 1.358(7) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01B C01H 1.371(9) . ?
C01C H01C 0.9300 . ?
C01C C01F 1.375(7) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01E C01H 1.374(9) . ?
C01F H01F 0.9300 . ?
C01F C01G 1.365(7) . ?
C01G H01G 0.9300 . ?
C01H H01H 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
O007 S001 O009 118.81(13) . . ?
O007 S001 N00D 102.54(11) . . ?
O007 S001 C00L 110.11(12) . . ?
O009 S001 N00D 110.05(11) . . ?
O009 S001 C00L 109.43(12) . . ?
N00D S001 C00L 104.86(11) . . ?
O005 S002 O006 120.96(11) . . ?
O005 S002 N00D 105.76(10) . . ?
O005 S002 C00O 110.14(12) . . ?
O006 S002 N00D 104.57(10) . . ?
O006 S002 C00O 108.99(12) . . ?
N00D S002 C00O 105.12(10) . . ?
O00A S003 O00C 120.26(16) . . ?
O00A S003 N00E 107.11(13) . . ?
O00A S003 C00Y 109.21(14) . . ?
O00C S003 N00E 105.29(12) . . ?
O00C S003 C00Y 107.22(16) . . ?
N00E S003 C00Y 107.04(12) . . ?
O008 S004 N00E 105.73(12) . . ?
O008 S004 C00P 108.42(15) . . ?
O00B S004 O008 120.18(14) . . ?
O00B S004 N00E 107.66(13) . . ?
O00B S004 C00P 108.74(13) . . ?
N00E S004 C00P 105.10(13) . . ?
S002 N00D S001 118.79(11) . . ?
C00I N00D S001 113.08(15) . . ?
C00I N00D S002 114.06(15) . . ?
S004 N00E S003 121.70(13) . . ?
C00S N00E S003 118.57(18) . . ?
C00S N00E S004 116.93(17) . . ?
C00J C00F C00G 120.7(2) . . ?
C00J C00F C00K 117.8(2) . . ?
C00K C00F C00G 121.5(2) . . ?
C00F C00G C00S 119.1(2) . . ?
C00I C00G C00F 118.7(2) . . ?
C00I C00G C00S 122.1(2) . . ?
C010 C00H C00N 121.4(3) . . ?
C010 C00H C012 118.8(3) . . ?
C012 C00H C00N 119.9(3) . . ?
N00D C00I H00I 118.1 . . ?
C00G C00I N00D 123.8(2) . . ?
C00G C00I H00I 118.1 . . ?
C00F C00J H00J 119.4 . . ?
C00M C00J C00F 121.3(2) . . ?
C00M C00J H00J 119.4 . . ?
C00F C00K H00K 119.5 . . ?
C00R C00K C00F 121.0(2) . . ?
C00R C00K H00K 119.5 . . ?
C00W C00L S001 118.7(2) . . ?
C016 C00L S001 118.8(2) . . ?
C016 C00L C00W 122.4(3) . . ?
C00J C00M H00M 119.6 . . ?
C00J C00M C00N 120.8(2) . . ?
C00N C00M H00M 119.6 . . ?
C00M C00N C00H 120.6(2) . . ?
C00R C00N C00H 121.8(2) . . ?
C00R C00N C00M 117.6(2) . . ?
C00Q C00O S002 118.7(2) . . ?
C00T C00O S002 119.5(2) . . ?
C00T C00O C00Q 121.7(3) . . ?
C013 C00P S004 117.9(3) . . ?
C013 C00P C014 122.8(3) . . ?
C014 C00P S004 119.2(3) . . ?
C00O C00Q H00Q 121.1 . . ?
C00V C00Q C00O 117.8(3) . . ?
C00V C00Q H00Q 121.1 . . ?
C00K C00R C00N 121.5(2) . . ?
C00K C00R H00R 119.2 . . ?
C00N C00R H00R 119.2 . . ?
N00E C00S C00G 112.77(18) . . ?
N00E C00S H00A 109.0 . . ?
N00E C00S H00B 109.0 . . ?
C00G C00S H00A 109.0 . . ?
C00G C00S H00B 109.0 . . ?
H00A C00S H00B 107.8 . . ?
C00O C00T H00T 120.7 . . ?
C00U C00T C00O 118.6(3) . . ?
C00U C00T H00T 120.7 . . ?
C00T C00U H00U 119.8 . . ?
C00X C00U C00T 120.5(3) . . ?
C00X C00U H00U 119.8 . . ?
C00Q C00V H00V 119.4 . . ?
C00X C00V C00Q 121.1(3) . . ?
C00X C00V H00V 119.4 . . ?
C00L C00W H00W 120.8 . . ?
C00Z C00W C00L 118.4(3) . . ?
C00Z C00W H00W 120.8 . . ?
C00U C00X H00X 119.9 . . ?
C00V C00X C00U 120.2(3) . . ?
C00V C00X H00X 119.9 . . ?
C015 C00Y S003 119.7(2) . . ?
C01D C00Y S003 119.6(3) . . ?
C01D C00Y C015 120.6(3) . . ?
C00W C00Z H00Z 120.0 . . ?
C00W C00Z C011 120.0(3) . . ?
C011 C00Z H00Z 120.0 . . ?
C00H C010 H010 120.0 . . ?
C00H C010 C01C 120.0(4) . . ?
C01C C010 H010 120.0 . . ?
C00Z C011 H011 119.7 . . ?
C017 C011 C00Z 120.6(3) . . ?
C017 C011 H011 119.7 . . ?
C00H C012 H012 120.0 . . ?
C01G C012 C00H 119.9(4) . . ?
C01G C012 H012 120.0 . . ?
C00P C013 H013 121.2 . . ?
C00P C013 C01B 117.6(5) . . ?
C01B C013 H013 121.2 . . ?
C00P C014 H014 121.3 . . ?
C01E C014 C00P 117.4(4) . . ?
C01E C014 H014 121.3 . . ?
C00Y C015 H015 120.1 . . ?
C01A C015 C00Y 119.7(4) . . ?
C01A C015 H015 120.1 . . ?
C00L C016 H016 121.0 . . ?
C00L C016 C017 117.9(3) . . ?
C017 C016 H016 121.0 . . ?
C011 C017 C016 120.7(3) . . ?
C011 C017 H017 119.7 . . ?
C016 C017 H017 119.7 . . ?
C019 C018 H018 120.0 . . ?
C019 C018 C01D 120.0(4) . . ?
C01D C018 H018 120.0 . . ?
C018 C019 H019 119.5 . . ?
C01A C019 C018 120.9(4) . . ?
C01A C019 H019 119.5 . . ?
C015 C01A H01A 119.9 . . ?
C019 C01A C015 120.2(5) . . ?
C019 C01A H01A 119.9 . . ?
C013 C01B H01B 119.8 . . ?
C01H C01B C013 120.4(5) . . ?
C01H C01B H01B 119.8 . . ?
C010 C01C H01C 119.6 . . ?
C01F C01C C010 120.8(4) . . ?
C01F C01C H01C 119.6 . . ?
C00Y C01D C018 118.6(4) . . ?
C00Y C01D H01D 120.7 . . ?
C018 C01D H01D 120.7 . . ?
C014 C01E H01E 119.3 . . ?
C01H C01E C014 121.4(5) . . ?
C01H C01E H01E 119.3 . . ?
C01C C01F H01F 120.3 . . ?
C01G C01F C01C 119.4(3) . . ?
C01G C01F H01F 120.3 . . ?
C012 C01G H01G 119.5 . . ?
C01F C01G C012 121.0(4) . . ?
C01F C01G H01G 119.5 . . ?
C01B C01H C01E 120.4(4) . . ?
C01B C01H H01H 119.8 . . ?
C01E C01H H01H 119.8 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2020-01-03
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.046
_oxdiff_exptl_absorpt_empirical_full_min 0.706
####################################################################### 
# 
# 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_210310_s3_wzf
_database_code_depnum_ccdc_archive 'CCDC 2088082'
loop_
_audit_author_name
_audit_author_address
wyh-wzf
;china
China
;
_audit_update_record             
;
2021-06-26 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_audit_creation_date             2021-03-11
_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         'C41 H34 N2 O10 S4'
_chemical_formula_sum            'C41 H34 N2 O10 S4'
_chemical_formula_weight         842.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3s1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.7105(6)
_cell_length_b                   13.1872(8)
_cell_length_c                   13.7902(7)
_cell_angle_alpha                110.882(5)
_cell_angle_beta                 93.715(4)
_cell_angle_gamma                93.825(4)
_cell_volume                     1976.32(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5139
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0620
_cell_measurement_theta_min      3.4930
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16224
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.004
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   24.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3211  -99.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   24.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3211  -99.0000  150.0000 49

#__ type_ start__ end____ width___ exp.time_
  3 omega  -62.00  -36.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.3211  178.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -46.00   29.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5086  -57.0000 -120.0000 75

#__ type_ start__ end____ width___ exp.time_
  5 omega    5.00   34.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5086  -57.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
  6 omega  -41.00   34.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5086  -57.0000    0.0000 75

#__ type_ start__ end____ width___ exp.time_
  7 omega   -1.00   87.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       17.5086   38.0000 -180.0000 88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0037202000
_diffrn_orient_matrix_UB_12      0.0410677000
_diffrn_orient_matrix_UB_13      -0.0218015000
_diffrn_orient_matrix_UB_21      -0.0301381000
_diffrn_orient_matrix_UB_22      -0.0386842000
_diffrn_orient_matrix_UB_23      -0.0459690000
_diffrn_orient_matrix_UB_31      -0.0528817000
_diffrn_orient_matrix_UB_32      0.0127333000
_diffrn_orient_matrix_UB_33      0.0216736000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5309
_reflns_number_total             8075
_reflns_odcompleteness_completeness 99.84
_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, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8075
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.022
_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)+(0.0496P)²+0.6977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1354
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(O2A)
3. Others
 Sof(O2A)=1-FVAR(1)
 Sof(O2)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C15(H15)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.16689(7) 0.93478(6) 0.34581(6) 0.0459(2) Uani 1 1 d . . . . .
S2 S 0.10168(7) 0.84218(6) 0.12002(6) 0.0479(2) Uani 1 1 d . . . . .
S3 S 0.27830(7) 0.58872(7) 0.39934(7) 0.0565(2) Uani 1 1 d . . . . .
S4 S 0.27431(7) 0.48567(6) 0.16813(7) 0.0559(2) Uani 1 1 d . . . . .
O1 O -0.22437(19) 0.30866(17) 0.28014(18) 0.0631(6) Uani 1 1 d . . . . .
O2 O -0.3843(4) 0.3238(6) 0.1852(11) 0.115(3) Uani 0.790(19) 1 d . . P A 1
O3 O 0.1227(2) 0.91671(18) 0.43220(16) 0.0664(6) Uani 1 1 d . . . . .
O4 O 0.28446(17) 0.92165(16) 0.33042(17) 0.0565(5) Uani 1 1 d . . . . .
O5 O 0.1036(2) 0.73121(17) 0.05558(17) 0.0726(7) Uani 1 1 d . . . . .
O6 O 0.19669(17) 0.91857(18) 0.12956(16) 0.0598(6) Uani 1 1 d . . . . .
O7 O 0.2783(3) 0.4855(2) 0.4076(2) 0.0913(9) Uani 1 1 d . . . . .
O8 O 0.21225(19) 0.6676(2) 0.46466(18) 0.0720(7) Uani 1 1 d . . . . .
O9 O 0.3186(2) 0.40098(17) 0.1954(2) 0.0787(7) Uani 1 1 d . . . . .
O10 O 0.1825(2) 0.46278(19) 0.08828(19) 0.0764(7) Uani 1 1 d . . . . .
N1 N 0.08470(19) 0.84556(17) 0.24046(17) 0.0423(6) Uani 1 1 d . . . . .
N2 N 0.2237(2) 0.57047(18) 0.27685(19) 0.0473(6) Uani 1 1 d . . . . .
C1 C -0.1641(3) 0.4014(2) 0.2733(2) 0.0486(7) Uani 1 1 d . . . . .
C2 C -0.1445(3) 0.4080(3) 0.1796(3) 0.0691(11) Uani 1 1 d . . . . .
H2 H -0.178871 0.354808 0.118242 0.083 Uiso 1 1 calc R . . . .
C3 C -0.0736(3) 0.4940(3) 0.1758(2) 0.0613(9) Uani 1 1 d . . . . .
H3 H -0.060028 0.498338 0.111679 0.074 Uiso 1 1 calc R . . . .
C4 C -0.0224(2) 0.5737(2) 0.2664(2) 0.0403(7) Uani 1 1 d . . . . .
C5 C -0.0458(2) 0.5654(2) 0.3602(2) 0.0480(7) Uani 1 1 d . . . . .
H5 H -0.013486 0.619072 0.422095 0.058 Uiso 1 1 calc R . . . .
C6 C -0.1160(3) 0.4792(2) 0.3639(2) 0.0508(8) Uani 1 1 d . . . . .
H6 H -0.130410 0.474227 0.427626 0.061 Uiso 1 1 calc R . . . .
C7 C -0.3330(3) 0.2780(3) 0.2368(3) 0.0728(11) Uani 1 1 d . . . . .
C8 C -0.3769(3) 0.1742(3) 0.2452(3) 0.0595(9) Uani 1 1 d . . . . .
C9 C -0.4768(3) 0.1185(4) 0.1855(4) 0.0937(14) Uani 1 1 d . . . . .
H9 H -0.516470 0.147381 0.142347 0.112 Uiso 1 1 calc R . . . .
C10 C -0.5175(4) 0.0192(4) 0.1903(4) 0.0980(15) Uani 1 1 d . . . . .
H10 H -0.584219 -0.018476 0.149585 0.118 Uiso 1 1 calc R . . . .
C11 C -0.4623(4) -0.0224(3) 0.2522(4) 0.0909(14) Uani 1 1 d . . . . .
H11 H -0.490610 -0.088888 0.254755 0.109 Uiso 1 1 calc R . . . .
C12 C -0.3648(4) 0.0313(3) 0.3119(4) 0.0907(13) Uani 1 1 d . . . . .
H12 H -0.326876 0.002132 0.355658 0.109 Uiso 1 1 calc R . . . .
C13 C -0.3220(3) 0.1296(3) 0.3075(3) 0.0722(10) Uani 1 1 d . . . . .
H13 H -0.254553 0.165624 0.347867 0.087 Uiso 1 1 calc R . . . .
C14 C 0.0567(2) 0.6650(2) 0.2617(2) 0.0395(6) Uani 1 1 d . . . . .
C15 C 0.0008(3) 0.7588(2) 0.2484(3) 0.0562(8) Uani 1 1 d . . . . .
H15 H -0.034072 0.725616 0.176330 0.067 Uiso 1 1 calc R . . . .
C16 C -0.0981(3) 0.7974(3) 0.3031(4) 0.1001(15) Uani 1 1 d . . . . .
H16A H -0.078183 0.819938 0.376831 0.150 Uiso 1 1 calc GR . . . .
H16B H -0.159575 0.739827 0.281849 0.150 Uiso 1 1 calc GR . . . .
H16C H -0.122393 0.858163 0.286896 0.150 Uiso 1 1 calc GR . . . .
C17 C 0.1377(3) 1.0648(2) 0.3485(2) 0.0431(7) Uani 1 1 d . . . . .
C18 C 0.0367(3) 1.1042(3) 0.3830(2) 0.0554(8) Uani 1 1 d . . . . .
H18 H -0.015831 1.063450 0.405658 0.067 Uiso 1 1 calc R . . . .
C19 C 0.0146(3) 1.2061(3) 0.3833(3) 0.0699(10) Uani 1 1 d . . . . .
H19 H -0.053742 1.234232 0.405815 0.084 Uiso 1 1 calc R . . . .
C20 C 0.0933(4) 1.2659(3) 0.3506(3) 0.0750(11) Uani 1 1 d . . . . .
H20 H 0.077510 1.334036 0.350533 0.090 Uiso 1 1 calc R . . . .
C21 C 0.1938(3) 1.2265(3) 0.3184(3) 0.0682(10) Uani 1 1 d . . . . .
H21 H 0.246844 1.268254 0.297316 0.082 Uiso 1 1 calc R . . . .
C22 C 0.2178(3) 1.1246(2) 0.3166(2) 0.0538(8) Uani 1 1 d . . . . .
H22 H 0.286505 1.097098 0.294333 0.065 Uiso 1 1 calc R . . . .
C23 C -0.0254(2) 0.8880(2) 0.0832(2) 0.0443(7) Uani 1 1 d . . . . .
C24 C -0.1107(3) 0.8138(3) 0.0170(2) 0.0590(8) Uani 1 1 d . . . . .
H24 H -0.100337 0.739971 -0.010005 0.071 Uiso 1 1 calc R . . . .
C25 C -0.2114(3) 0.8507(3) -0.0086(3) 0.0751(11) Uani 1 1 d . . . . .
H25 H -0.269556 0.801418 -0.052997 0.090 Uiso 1 1 calc R . . . .
C26 C -0.2261(3) 0.9585(4) 0.0306(3) 0.0740(10) Uani 1 1 d . . . . .
H26 H -0.295208 0.982450 0.014389 0.089 Uiso 1 1 calc R . . . .
C27 C -0.1392(3) 1.0331(3) 0.0946(3) 0.0655(9) Uani 1 1 d . . . . .
H27 H -0.149504 1.107053 0.120015 0.079 Uiso 1 1 calc R . . . .
C28 C -0.0378(3) 0.9982(2) 0.1205(2) 0.0524(8) Uani 1 1 d . . . . .
H28 H 0.021526 1.047999 0.162524 0.063 Uiso 1 1 calc R . . . .
C29 C 0.1700(2) 0.6614(2) 0.2660(2) 0.0461(7) Uani 1 1 d . . . . .
H29 H 0.216168 0.719657 0.261810 0.055 Uiso 1 1 calc R . . . .
C30 C 0.4198(3) 0.6481(3) 0.4140(2) 0.0549(8) Uani 1 1 d . . . . .
C31 C 0.5093(4) 0.5866(4) 0.4129(3) 0.0893(13) Uani 1 1 d . . . . .
H31 H 0.496174 0.513175 0.403273 0.107 Uiso 1 1 calc R . . . .
C32 C 0.6200(4) 0.6365(6) 0.4266(4) 0.118(2) Uani 1 1 d . . . . .
H32 H 0.682221 0.596324 0.427332 0.142 Uiso 1 1 calc R . . . .
C33 C 0.6388(5) 0.7429(7) 0.4390(4) 0.122(2) Uani 1 1 d . . . . .
H33 H 0.713694 0.774747 0.446156 0.146 Uiso 1 1 calc R . . . .
C34 C 0.5479(5) 0.8041(4) 0.4411(3) 0.1041(16) Uani 1 1 d . . . . .
H34 H 0.561435 0.877589 0.450947 0.125 Uiso 1 1 calc R . . . .
C35 C 0.4374(3) 0.7570(3) 0.4287(3) 0.0719(10) Uani 1 1 d . . . . .
H35 H 0.375392 0.797954 0.430134 0.086 Uiso 1 1 calc R . . . .
C36 C 0.3873(3) 0.5615(2) 0.1399(2) 0.0514(8) Uani 1 1 d . . . . .
C37 C 0.4988(3) 0.5424(3) 0.1603(3) 0.0696(10) Uani 1 1 d . . . . .
H37 H 0.514420 0.490808 0.189741 0.084 Uiso 1 1 calc R . . . .
C38 C 0.5868(4) 0.6013(4) 0.1362(3) 0.0941(14) Uani 1 1 d . . . . .
H38 H 0.662677 0.589433 0.149596 0.113 Uiso 1 1 calc R . . . .
C39 C 0.5641(5) 0.6757(4) 0.0935(4) 0.1062(18) Uani 1 1 d . . . . .
H39 H 0.624489 0.715594 0.078552 0.127 Uiso 1 1 calc R . . . .
C40 C 0.4520(5) 0.6937(3) 0.0715(3) 0.0966(15) Uani 1 1 d . . . . .
H40 H 0.437117 0.744882 0.041406 0.116 Uiso 1 1 calc R . . . .
C41 C 0.3627(3) 0.6355(3) 0.0943(3) 0.0688(10) Uani 1 1 d . . . . .
H41 H 0.286928 0.646107 0.079153 0.083 Uiso 1 1 calc R . . . .
O2A O -0.3778(19) 0.353(2) 0.256(3) 0.115(3) Uani 0.210(19) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.418(2) . ?
S1 O4 1.419(2) . ?
S1 N1 1.694(2) . ?
S1 C17 1.759(3) . ?
S2 O5 1.418(2) . ?
S2 O6 1.417(2) . ?
S2 N1 1.671(2) . ?
S2 C23 1.754(3) . ?
S3 O7 1.406(2) . ?
S3 O8 1.422(2) . ?
S3 N2 1.694(3) . ?
S3 C30 1.752(3) . ?
S4 O9 1.418(2) . ?
S4 O10 1.423(2) . ?
S4 N2 1.691(2) . ?
S4 C36 1.752(3) . ?
O1 C1 1.407(3) . ?
O1 C7 1.341(4) . ?
O2 C7 1.237(9) . ?
N1 C15 1.496(3) . ?
N2 C29 1.440(3) . ?
C1 C2 1.359(4) . ?
C1 C6 1.359(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(4) . ?
C4 C5 1.379(4) . ?
C4 C14 1.492(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.475(5) . ?
C7 O2A 1.11(3) . ?
C8 C9 1.385(5) . ?
C8 C13 1.355(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.327(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.355(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.499(4) . ?
C14 C29 1.329(4) . ?
C15 H15 0.9800 . ?
C15 C16 1.445(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.369(4) . ?
C17 C22 1.377(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.373(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.355(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(4) . ?
C23 C28 1.379(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.357(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.374(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.365(5) . ?
C30 C35 1.376(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.353(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.374(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.371(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.377(4) . ?
C36 C41 1.371(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.377(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.345(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.375(5) . ?
C41 H41 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
O3 S1 O4 118.69(14) . . ?
O3 S1 N1 104.63(13) . . ?
O3 S1 C17 109.49(14) . . ?
O4 S1 N1 108.90(12) . . ?
O4 S1 C17 109.00(13) . . ?
N1 S1 C17 105.27(12) . . ?
O5 S2 N1 107.14(13) . . ?
O5 S2 C23 108.03(14) . . ?
O6 S2 O5 120.10(14) . . ?
O6 S2 N1 106.30(12) . . ?
O6 S2 C23 110.13(14) . . ?
N1 S2 C23 103.92(12) . . ?
O7 S3 O8 119.44(16) . . ?
O7 S3 N2 107.81(14) . . ?
O7 S3 C30 109.91(17) . . ?
O8 S3 N2 104.17(14) . . ?
O8 S3 C30 108.05(15) . . ?
N2 S3 C30 106.66(13) . . ?
O9 S4 O10 121.00(15) . . ?
O9 S4 N2 106.09(14) . . ?
O9 S4 C36 109.32(16) . . ?
O10 S4 N2 104.95(14) . . ?
O10 S4 C36 108.20(16) . . ?
N2 S4 C36 106.30(12) . . ?
C7 O1 C1 120.1(3) . . ?
S2 N1 S1 121.57(13) . . ?
C15 N1 S1 122.2(2) . . ?
C15 N1 S2 116.03(19) . . ?
S4 N2 S3 123.62(15) . . ?
C29 N2 S3 115.28(18) . . ?
C29 N2 S4 115.75(19) . . ?
C2 C1 O1 121.3(3) . . ?
C2 C1 C6 121.1(3) . . ?
C6 C1 O1 117.3(3) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.7(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C14 120.4(2) . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 C14 121.6(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 119.3(3) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
O1 C7 C8 111.4(3) . . ?
O2 C7 O1 123.8(4) . . ?
O2 C7 C8 124.2(4) . . ?
O2A C7 O1 106.8(14) . . ?
O2A C7 C8 126.4(12) . . ?
C9 C8 C7 119.0(4) . . ?
C13 C8 C7 122.7(3) . . ?
C13 C8 C9 118.3(3) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.7(4) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(5) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C12 121.0(4) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C4 C14 C15 116.2(2) . . ?
C29 C14 C4 121.7(3) . . ?
C29 C14 C15 122.1(2) . . ?
N1 C15 C14 113.4(2) . . ?
N1 C15 H15 101.2 . . ?
C14 C15 H15 101.2 . . ?
C16 C15 N1 115.4(3) . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 101.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 S1 119.2(2) . . ?
C18 C17 C22 121.9(3) . . ?
C22 C17 S1 119.0(2) . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.3(3) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 118.5(3) . . ?
C17 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C24 C23 S2 119.8(2) . . ?
C24 C23 C28 121.1(3) . . ?
C28 C23 S2 119.2(2) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.5(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 120.6 . . ?
C27 C28 C23 118.9(3) . . ?
C27 C28 H28 120.6 . . ?
N2 C29 H29 118.9 . . ?
C14 C29 N2 122.2(2) . . ?
C14 C29 H29 118.9 . . ?
C31 C30 S3 119.7(3) . . ?
C31 C30 C35 121.7(4) . . ?
C35 C30 S3 118.6(3) . . ?
C30 C31 H31 120.9 . . ?
C30 C31 C32 118.2(5) . . ?
C32 C31 H31 120.9 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(5) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.1(5) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 H35 120.6 . . ?
C34 C35 C30 118.8(4) . . ?
C34 C35 H35 120.6 . . ?
C37 C36 S4 119.1(3) . . ?
C41 C36 S4 119.4(3) . . ?
C41 C36 C37 121.4(3) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 C36 118.6(4) . . ?
C38 C37 H37 120.7 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(5) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.7(4) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 H40 120.2 . . ?
C36 C41 C40 118.9(4) . . ?
C36 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C15 C14 -75.4(3) . . . . ?
S1 N1 C15 C16 68.8(4) . . . . ?
S1 C17 C18 C19 -179.2(2) . . . . ?
S1 C17 C22 C21 179.6(2) . . . . ?
S2 N1 C15 C14 99.1(3) . . . . ?
S2 N1 C15 C16 -116.7(3) . . . . ?
S2 C23 C24 C25 178.0(3) . . . . ?
S2 C23 C28 C27 -177.5(2) . . . . ?
S3 N2 C29 C14 -99.4(3) . . . . ?
S3 C30 C31 C32 -178.8(3) . . . . ?
S3 C30 C35 C34 179.4(3) . . . . ?
S4 N2 C29 C14 105.5(3) . . . . ?
S4 C36 C37 C38 179.0(3) . . . . ?
S4 C36 C41 C40 -179.3(3) . . . . ?
O1 C1 C2 C3 -172.2(3) . . . . ?
O1 C1 C6 C5 172.9(3) . . . . ?
O1 C7 C8 C9 -165.9(3) . . . . ?
O1 C7 C8 C13 12.5(5) . . . . ?
O2 C7 C8 C9 5.7(9) . . . . ?
O2 C7 C8 C13 -175.8(8) . . . . ?
O3 S1 N1 S2 176.82(16) . . . . ?
O3 S1 N1 C15 -9.0(2) . . . . ?
O3 S1 C17 C18 -35.7(3) . . . . ?
O3 S1 C17 C22 143.8(2) . . . . ?
O4 S1 N1 S2 -55.32(19) . . . . ?
O4 S1 N1 C15 118.9(2) . . . . ?
O4 S1 C17 C18 -167.0(2) . . . . ?
O4 S1 C17 C22 12.4(3) . . . . ?
O5 S2 N1 S1 133.41(17) . . . . ?
O5 S2 N1 C15 -41.1(2) . . . . ?
O5 S2 C23 C24 11.5(3) . . . . ?
O5 S2 C23 C28 -168.0(2) . . . . ?
O6 S2 N1 S1 3.84(19) . . . . ?
O6 S2 N1 C15 -170.67(19) . . . . ?
O6 S2 C23 C24 144.4(2) . . . . ?
O6 S2 C23 C28 -35.1(3) . . . . ?
O7 S3 N2 S4 -53.5(2) . . . . ?
O7 S3 N2 C29 153.5(2) . . . . ?
O7 S3 C30 C31 11.1(3) . . . . ?
O7 S3 C30 C35 -167.5(3) . . . . ?
O8 S3 N2 S4 178.65(15) . . . . ?
O8 S3 N2 C29 25.6(2) . . . . ?
O8 S3 C30 C31 143.0(3) . . . . ?
O8 S3 C30 C35 -35.6(3) . . . . ?
O9 S4 N2 S3 29.4(2) . . . . ?
O9 S4 N2 C29 -177.7(2) . . . . ?
O9 S4 C36 C37 -8.8(3) . . . . ?
O9 S4 C36 C41 168.8(2) . . . . ?
O10 S4 N2 S3 158.59(16) . . . . ?
O10 S4 N2 C29 -48.5(2) . . . . ?
O10 S4 C36 C37 -142.4(3) . . . . ?
O10 S4 C36 C41 35.1(3) . . . . ?
N1 S1 C17 C18 76.3(3) . . . . ?
N1 S1 C17 C22 -104.3(2) . . . . ?
N1 S2 C23 C24 -102.1(2) . . . . ?
N1 S2 C23 C28 78.4(2) . . . . ?
N2 S3 C30 C31 -105.5(3) . . . . ?
N2 S3 C30 C35 75.9(3) . . . . ?
N2 S4 C36 C37 105.4(3) . . . . ?
N2 S4 C36 C41 -77.1(3) . . . . ?
C1 O1 C7 O2 3.6(9) . . . . ?
C1 O1 C7 C8 175.3(3) . . . . ?
C1 O1 C7 O2A -43(2) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C1 C6 C5 -0.5(5) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C2 C3 C4 C14 178.4(3) . . . . ?
C3 C4 C5 C6 1.3(5) . . . . ?
C3 C4 C14 C15 82.6(4) . . . . ?
C3 C4 C14 C29 -95.5(4) . . . . ?
C4 C5 C6 C1 -0.7(5) . . . . ?
C4 C14 C15 N1 -177.9(2) . . . . ?
C4 C14 C15 C16 39.7(5) . . . . ?
C4 C14 C29 N2 -0.9(4) . . . . ?
C5 C4 C14 C15 -98.2(3) . . . . ?
C5 C4 C14 C29 83.8(4) . . . . ?
C6 C1 C2 C3 0.9(5) . . . . ?
C7 O1 C1 C2 -60.2(4) . . . . ?
C7 O1 C1 C6 126.5(3) . . . . ?
C7 C8 C9 C10 178.2(4) . . . . ?
C7 C8 C13 C12 -178.9(3) . . . . ?
C8 C9 C10 C11 0.6(7) . . . . ?
C9 C8 C13 C12 -0.4(6) . . . . ?
C9 C10 C11 C12 -0.1(7) . . . . ?
C10 C11 C12 C13 -0.6(7) . . . . ?
C11 C12 C13 C8 0.9(6) . . . . ?
C13 C8 C9 C10 -0.4(6) . . . . ?
C14 C4 C5 C6 -178.0(3) . . . . ?
C15 C14 C29 N2 -178.8(3) . . . . ?
C17 S1 N1 S2 61.43(18) . . . . ?
C17 S1 N1 C15 -124.4(2) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C18 C17 C22 C21 -1.0(5) . . . . ?
C18 C19 C20 C21 -0.5(6) . . . . ?
C19 C20 C21 C22 0.9(6) . . . . ?
C20 C21 C22 C17 -0.2(5) . . . . ?
C22 C17 C18 C19 1.4(4) . . . . ?
C23 S2 N1 S1 -112.37(17) . . . . ?
C23 S2 N1 C15 73.1(2) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C23 C28 C27 3.0(4) . . . . ?
C24 C25 C26 C27 1.7(6) . . . . ?
C25 C26 C27 C28 -1.2(5) . . . . ?
C26 C27 C28 C23 -1.1(5) . . . . ?
C28 C23 C24 C25 -2.5(5) . . . . ?
C29 C14 C15 N1 0.1(4) . . . . ?
C29 C14 C15 C16 -142.2(4) . . . . ?
C30 S3 N2 S4 64.5(2) . . . . ?
C30 S3 N2 C29 -88.5(2) . . . . ?
C30 C31 C32 C33 -1.1(7) . . . . ?
C31 C30 C35 C34 0.9(6) . . . . ?
C31 C32 C33 C34 1.8(8) . . . . ?
C32 C33 C34 C35 -1.2(8) . . . . ?
C33 C34 C35 C30 -0.1(6) . . . . ?
C35 C30 C31 C32 -0.3(6) . . . . ?
C36 S4 N2 S3 -86.90(19) . . . . ?
C36 S4 N2 C29 66.0(2) . . . . ?
C36 C37 C38 C39 -0.1(6) . . . . ?
C37 C36 C41 C40 -1.8(5) . . . . ?
C37 C38 C39 C40 -0.9(7) . . . . ?
C38 C39 C40 C41 0.6(7) . . . . ?
C39 C40 C41 C36 0.8(6) . . . . ?
C41 C36 C37 C38 1.5(5) . . . . ?
O2A C7 C8 C9 62(3) . . . . ?
O2A C7 C8 C13 -120(3) . . . . ?

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

data_mo_wyh_wzf_723_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2087231'
loop_
_audit_author_name
_audit_author_address
wzf
;china
China
;
_audit_update_record             
;
2021-06-19 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 N2 O9 S4'
_chemical_formula_sum            'C34 H30 N2 O9 S4'
_chemical_formula_weight         738.84
_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'
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                   13.4039(5)
_cell_length_b                   19.3046(6)
_cell_length_c                   13.9983(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.3350(10)
_cell_angle_gamma                90
_cell_volume                     3457.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.300
_cell_measurement_theta_min      2.510
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1073 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.9147.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1352
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            129729
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.581
_diffrn_reflns_theta_min         1.853
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4562
_reflns_number_total             7984
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.296
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7984
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0622P)²+1.2277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1443
_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. Others
 Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C33(H33), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31)
3.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C27A(H27D,H27E,H27F)
;
_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
S1 S 0.37772(6) 0.56512(4) 0.18014(5) 0.0609(2) Uani 1 1 d . . . . .
S2 S 0.15238(6) 0.63135(4) 0.51189(5) 0.0533(2) Uani 1 1 d . . . . .
S3 S 0.14879(6) 0.57552(4) 0.12423(5) 0.0581(2) Uani 1 1 d . . . . .
S4 S 0.38007(6) 0.64781(4) 0.56858(5) 0.05177(19) Uani 1 1 d . . . . .
O1 O 0.15476(18) 0.57265(13) 0.02488(13) 0.0801(7) Uani 1 1 d . . . . .
O2 O 0.36064(16) 0.66754(10) 0.65903(13) 0.0650(6) Uani 1 1 d . . . . .
O3 O 0.46262(16) 0.60148(10) 0.56986(15) 0.0652(5) Uani 1 1 d . . . . .
O4 O 0.14761(17) 0.70464(11) 0.51967(15) 0.0695(6) Uani 1 1 d . . . . .
O5 O 0.07902(15) 0.59662(11) 0.43139(13) 0.0656(6) Uani 1 1 d . . . . .
O9 O 0.45333(19) 0.56315(15) 0.27589(17) 0.0978(8) Uani 1 1 d . . . . .
O7 O 0.36357(18) 0.62651(11) 0.12309(16) 0.0727(6) Uani 1 1 d . . . . .
O8 O 0.07358(18) 0.53529(12) 0.15292(18) 0.0818(7) Uani 1 1 d . . . . .
N1 N 0.26444(18) 0.54816(11) 0.20172(15) 0.0512(6) Uani 1 1 d . . . . .
C2 C 0.2743(2) 0.58329(14) 0.40370(18) 0.0501(7) Uani 1 1 d . . . . .
H2 H 0.2856 0.6153 0.3584 0.060 Uiso 1 1 calc R . . . .
N3 N 0.27063(17) 0.60800(11) 0.49992(14) 0.0475(5) Uani 1 1 d . . . . .
C4 C 0.1473(2) 0.59385(15) 0.62431(18) 0.0516(7) Uani 1 1 d . . . . .
C5 C 0.2495(2) 0.46001(13) 0.44341(18) 0.0467(6) Uani 1 1 d . . . . .
O6 O 0.2251(2) 0.30007(14) 0.6320(2) 0.1064(9) Uani 1 1 d . . . . .
C1 C 0.4374(6) 0.3862(3) 0.0039(6) 0.147(3) Uani 1 1 d . . . . .
H1 H 0.4484 0.3473 -0.0308 0.176 Uiso 1 1 calc R . . . .
C33 C 0.3725(4) 0.4387(3) -0.0471(5) 0.1314(19) Uani 1 1 d . . . . .
H33 H 0.3418 0.4364 -0.1160 0.158 Uiso 1 1 calc R . . . .
C3 C 0.3545(3) 0.4957(2) 0.0083(3) 0.0916(12) Uani 1 1 d . . . . .
H3 H 0.3126 0.5324 -0.0235 0.110 Uiso 1 1 calc R . . . .
C34 C 0.3996(3) 0.49636(16) 0.1097(3) 0.0672(8) Uani 1 1 d . . . . .
C32 C 0.2647(3) 0.49349(14) 0.27598(19) 0.0594(8) Uani 1 1 d . . . . .
H32A H 0.3267 0.4653 0.2847 0.071 Uiso 1 1 calc R . . . .
H32B H 0.2046 0.4638 0.2482 0.071 Uiso 1 1 calc R . . . .
C6 C 0.2623(2) 0.51715(13) 0.37675(17) 0.0459(6) Uani 1 1 d . . . . .
C7 C 0.1569(2) 0.63631(18) 0.7073(2) 0.0658(8) Uani 1 1 d . . . . .
H7 H 0.1714 0.6833 0.7054 0.079 Uiso 1 1 calc R . . . .
C8 C 0.1443(3) 0.6061(2) 0.7924(2) 0.0764(10) Uani 1 1 d . . . . .
H8 H 0.1510 0.6331 0.8490 0.092 Uiso 1 1 calc R . . . .
C9 C 0.1222(3) 0.5376(2) 0.7949(2) 0.0759(10) Uani 1 1 d . . . . .
H9 H 0.1132 0.5184 0.8527 0.091 Uiso 1 1 calc R . . . .
C10 C 0.1359(3) 0.7950(2) 0.2233(3) 0.0881(11) Uani 1 1 d . . . . .
H10 H 0.1371 0.8402 0.2467 0.106 Uiso 1 1 calc R . . . .
C11 C 0.1710(3) 0.7816(2) 0.1438(3) 0.0929(12) Uani 1 1 d . . . . .
H11 H 0.1933 0.8179 0.1116 0.112 Uiso 1 1 calc R . . . .
C12 C 0.1741(3) 0.71490(19) 0.1101(3) 0.0767(10) Uani 1 1 d . . . . .
H12 H 0.1988 0.7058 0.0559 0.092 Uiso 1 1 calc R . . . .
C13 C 0.1399(2) 0.66183(15) 0.15819(19) 0.0554(7) Uani 1 1 d . . . . .
C14 C 0.0996(3) 0.67588(17) 0.2360(2) 0.0662(8) Uani 1 1 d . . . . .
H14 H 0.0730 0.6403 0.2660 0.079 Uiso 1 1 calc R . . . .
C15 C 0.0991(3) 0.74326(19) 0.2689(2) 0.0811(10) Uani 1 1 d . . . . .
H15 H 0.0736 0.7531 0.3223 0.097 Uiso 1 1 calc R . . . .
C16 C 0.3936(2) 0.72209(15) 0.5010(2) 0.0571(7) Uani 1 1 d . . . . .
C17 C 0.4412(3) 0.71592(18) 0.4266(3) 0.0761(9) Uani 1 1 d . . . . .
H17 H 0.4650 0.6731 0.4121 0.091 Uiso 1 1 calc R . . . .
C18 C 0.4531(3) 0.7744(3) 0.3737(3) 0.1000(13) Uani 1 1 d . . . . .
H18 H 0.4846 0.7709 0.3230 0.120 Uiso 1 1 calc R . . . .
C19 C 0.4188(4) 0.8367(3) 0.3955(4) 0.1044(15) Uani 1 1 d . . . . .
H19 H 0.4275 0.8757 0.3599 0.125 Uiso 1 1 calc R . . . .
C20 C 0.3717(3) 0.8430(2) 0.4689(4) 0.1003(13) Uani 1 1 d . . . . .
H20 H 0.3491 0.8861 0.4835 0.120 Uiso 1 1 calc R . . . .
C21 C 0.3574(3) 0.78446(17) 0.5223(3) 0.0782(10) Uani 1 1 d . . . . .
H21 H 0.3239 0.7880 0.5715 0.094 Uiso 1 1 calc R . . . .
C22 C 0.1253(2) 0.52470(17) 0.6263(2) 0.0641(8) Uani 1 1 d . . . . .
H22 H 0.1187 0.4971 0.5702 0.077 Uiso 1 1 calc R . . . .
C23 C 0.1131(3) 0.49646(19) 0.7128(2) 0.0738(9) Uani 1 1 d . . . . .
H23 H 0.0987 0.4495 0.7154 0.089 Uiso 1 1 calc R . . . .
C24 C 0.3273(2) 0.44592(15) 0.5320(2) 0.0553(7) Uani 1 1 d . . . . .
H24 H 0.3876 0.4727 0.5503 0.066 Uiso 1 1 calc R . . . .
C25 C 0.3156(2) 0.39253(16) 0.5930(2) 0.0656(8) Uani 1 1 d . . . . .
H25 H 0.3680 0.3836 0.6523 0.079 Uiso 1 1 calc R . . . .
C26 C 0.2267(3) 0.35224(16) 0.5667(2) 0.0667(8) Uani 1 1 d . . . . .
C27 C 0.1381(4) 0.2581(3) 0.6104(4) 0.148(3) Uani 0.906(8) 1 d . . P A 1
H27A H 0.0771 0.2859 0.6041 0.222 Uiso 0.906(8) 1 calc GR . P A 1
H27B H 0.1456 0.2251 0.6634 0.222 Uiso 0.906(8) 1 calc GR . P A 1
H27C H 0.1309 0.2340 0.5487 0.222 Uiso 0.906(8) 1 calc GR . P A 1
C28 C 0.1492(2) 0.36509(15) 0.4792(2) 0.0629(8) Uani 1 1 d . . . . .
H28 H 0.0891 0.3380 0.4613 0.075 Uiso 1 1 calc R . . . .
C29 C 0.1613(2) 0.41905(14) 0.4176(2) 0.0534(7) Uani 1 1 d . . . . .
H29 H 0.1090 0.4276 0.3580 0.064 Uiso 1 1 calc R . . . .
C30 C 0.4852(6) 0.3909(3) 0.1044(6) 0.177(3) Uani 1 1 d . . . . .
H30 H 0.5317 0.3566 0.1366 0.212 Uiso 1 1 calc R . . . .
C31 C 0.4658(4) 0.4450(2) 0.1579(4) 0.1222(18) Uani 1 1 d . . . . .
H31 H 0.4971 0.4471 0.2267 0.147 Uiso 1 1 calc R . . . .
C27A C 0.238(4) 0.302(2) 0.719(3) 0.105(18) Uani 0.094(8) 1 d . . P A 2
H27D H 0.3065 0.2856 0.7540 0.157 Uiso 0.094(8) 1 calc GR . P A 2
H27E H 0.1865 0.2736 0.7355 0.157 Uiso 0.094(8) 1 calc GR . P A 2
H27F H 0.2305 0.3491 0.7389 0.157 Uiso 0.094(8) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O9 1.420(2) . ?
S1 O7 1.410(2) . ?
S1 N1 1.667(2) . ?
S1 C34 1.730(3) . ?
S2 O4 1.422(2) . ?
S2 O5 1.4234(19) . ?
S2 N3 1.704(2) . ?
S2 C4 1.752(3) . ?
S3 O1 1.418(2) . ?
S3 O8 1.422(2) . ?
S3 N1 1.690(2) . ?
S3 C13 1.747(3) . ?
S4 O2 1.419(2) . ?
S4 O3 1.419(2) . ?
S4 N3 1.681(2) . ?
S4 C16 1.757(3) . ?
N1 C32 1.481(3) . ?
C2 H2 0.9300 . ?
C2 N3 1.443(3) . ?
C2 C6 1.328(4) . ?
C4 C7 1.396(4) . ?
C4 C22 1.369(4) . ?
C5 C6 1.487(3) . ?
C5 C24 1.388(4) . ?
C5 C29 1.379(4) . ?
O6 C26 1.364(4) . ?
O6 C27 1.377(5) . ?
O6 C27A 1.18(4) . ?
C1 H1 0.9300 . ?
C1 C33 1.387(8) . ?
C1 C30 1.364(9) . ?
C33 H33 0.9300 . ?
C33 C3 1.408(6) . ?
C3 H3 0.9300 . ?
C3 C34 1.366(5) . ?
C34 C31 1.367(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C6 1.492(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.358(5) . ?
C9 H9 0.9300 . ?
C9 C23 1.372(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.356(5) . ?
C10 C15 1.355(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(4) . ?
C13 C14 1.379(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(4) . ?
C16 C21 1.364(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.355(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.361(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.399(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.382(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.377(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(4) . ?
C26 C28 1.373(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C29 1.393(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.354(7) . ?
C31 H31 0.9300 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 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
O9 S1 N1 104.84(14) . . ?
O9 S1 C34 108.86(18) . . ?
O7 S1 O9 119.68(16) . . ?
O7 S1 N1 106.96(13) . . ?
O7 S1 C34 109.82(14) . . ?
N1 S1 C34 105.71(13) . . ?
O4 S2 O5 119.54(13) . . ?
O4 S2 N3 109.59(12) . . ?
O4 S2 C4 109.13(13) . . ?
O5 S2 N3 103.94(11) . . ?
O5 S2 C4 108.29(13) . . ?
N3 S2 C4 105.40(12) . . ?
O1 S3 O8 120.51(14) . . ?
O1 S3 N1 107.96(12) . . ?
O1 S3 C13 109.43(14) . . ?
O8 S3 N1 103.89(13) . . ?
O8 S3 C13 109.42(14) . . ?
N1 S3 C13 104.32(12) . . ?
O2 S4 O3 120.52(13) . . ?
O2 S4 N3 105.79(11) . . ?
O2 S4 C16 109.72(14) . . ?
O3 S4 N3 105.27(12) . . ?
O3 S4 C16 108.42(14) . . ?
N3 S4 C16 106.13(12) . . ?
S1 N1 S3 122.22(12) . . ?
C32 N1 S1 117.1(2) . . ?
C32 N1 S3 118.88(19) . . ?
N3 C2 H2 118.4 . . ?
C6 C2 H2 118.4 . . ?
C6 C2 N3 123.2(2) . . ?
S4 N3 S2 120.11(12) . . ?
C2 N3 S2 118.08(17) . . ?
C2 N3 S4 114.71(17) . . ?
C7 C4 S2 119.1(2) . . ?
C22 C4 S2 119.1(2) . . ?
C22 C4 C7 121.5(3) . . ?
C24 C5 C6 120.7(2) . . ?
C29 C5 C6 120.7(2) . . ?
C29 C5 C24 118.6(2) . . ?
C26 O6 C27 118.0(3) . . ?
C27A O6 C26 129.8(19) . . ?
C33 C1 H1 119.6 . . ?
C30 C1 H1 119.6 . . ?
C30 C1 C33 120.8(5) . . ?
C1 C33 H33 120.9 . . ?
C1 C33 C3 118.1(5) . . ?
C3 C33 H33 120.9 . . ?
C33 C3 H3 120.5 . . ?
C34 C3 C33 119.0(4) . . ?
C34 C3 H3 120.5 . . ?
C3 C34 S1 120.1(3) . . ?
C3 C34 C31 121.8(4) . . ?
C31 C34 S1 118.1(3) . . ?
N1 C32 H32A 108.1 . . ?
N1 C32 H32B 108.1 . . ?
N1 C32 C6 116.7(2) . . ?
H32A C32 H32B 107.3 . . ?
C6 C32 H32A 108.1 . . ?
C6 C32 H32B 108.1 . . ?
C2 C6 C5 124.2(2) . . ?
C2 C6 C32 121.9(2) . . ?
C5 C6 C32 113.9(2) . . ?
C4 C7 H7 121.1 . . ?
C8 C7 C4 117.7(3) . . ?
C8 C7 H7 121.1 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C23 120.5(3) . . ?
C23 C9 H9 119.7 . . ?
C11 C10 H10 119.7 . . ?
C15 C10 H10 119.7 . . ?
C15 C10 C11 120.6(4) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.9(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.7(3) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 S3 121.1(2) . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 S3 118.5(2) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C10 C15 C14 120.0(3) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 S4 118.8(2) . . ?
C21 C16 S4 120.1(3) . . ?
C21 C16 C17 121.1(3) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.1(4) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 118.8(4) . . ?
C16 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C4 C22 H22 120.5 . . ?
C4 C22 C23 119.0(3) . . ?
C23 C22 H22 120.5 . . ?
C9 C23 C22 120.1(3) . . ?
C9 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C5 C24 H24 119.8 . . ?
C25 C24 C5 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
O6 C26 C25 115.1(3) . . ?
O6 C26 C28 124.9(3) . . ?
C28 C26 C25 120.0(3) . . ?
O6 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
O6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28 120.3 . . ?
C26 C28 C29 119.4(3) . . ?
C29 C28 H28 120.3 . . ?
C5 C29 C28 121.0(3) . . ?
C5 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C1 C30 H30 119.6 . . ?
C31 C30 C1 120.9(6) . . ?
C31 C30 H30 119.6 . . ?
C34 C31 H31 120.3 . . ?
C30 C31 C34 119.3(5) . . ?
C30 C31 H31 120.4 . . ?
O6 C27A H27D 109.5 . . ?
O6 C27A H27E 109.5 . . ?
O6 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 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
S1 N1 C32 C6 103.4(3) . . . . ?
S1 C34 C31 C30 -179.3(4) . . . . ?
S2 C4 C7 C8 175.0(2) . . . . ?
S2 C4 C22 C23 -174.9(2) . . . . ?
S3 N1 C32 C6 -91.5(3) . . . . ?
S3 C13 C14 C15 175.2(3) . . . . ?
S4 C16 C17 C18 -179.4(3) . . . . ?
S4 C16 C21 C20 178.4(3) . . . . ?
O1 S3 N1 S1 35.5(2) . . . . ?
O1 S3 N1 C32 -128.9(2) . . . . ?
O1 S3 C13 C12 -22.3(3) . . . . ?
O1 S3 C13 C14 159.0(2) . . . . ?
O2 S4 N3 S2 30.26(17) . . . . ?
O2 S4 N3 C2 -179.77(18) . . . . ?
O2 S4 C16 C17 161.9(2) . . . . ?
O2 S4 C16 C21 -18.1(3) . . . . ?
O3 S4 N3 S2 158.89(14) . . . . ?
O3 S4 N3 C2 -51.1(2) . . . . ?
O3 S4 C16 C17 28.4(3) . . . . ?
O3 S4 C16 C21 -151.6(3) . . . . ?
O4 S2 N3 S4 40.97(17) . . . . ?
O4 S2 N3 C2 -108.02(19) . . . . ?
O4 S2 C4 C7 -10.4(3) . . . . ?
O4 S2 C4 C22 164.3(2) . . . . ?
O5 S2 N3 S4 169.84(13) . . . . ?
O5 S2 N3 C2 20.8(2) . . . . ?
O5 S2 C4 C7 -142.0(2) . . . . ?
O5 S2 C4 C22 32.6(3) . . . . ?
O9 S1 N1 S3 154.48(17) . . . . ?
O9 S1 N1 C32 -40.9(2) . . . . ?
O9 S1 C34 C3 -164.3(3) . . . . ?
O9 S1 C34 C31 13.2(4) . . . . ?
O7 S1 N1 S3 26.44(19) . . . . ?
O7 S1 N1 C32 -168.94(19) . . . . ?
O7 S1 C34 C3 -31.5(3) . . . . ?
O7 S1 C34 C31 146.0(3) . . . . ?
O8 S3 N1 S1 164.52(15) . . . . ?
O8 S3 N1 C32 0.2(2) . . . . ?
O8 S3 C13 C12 -156.4(3) . . . . ?
O8 S3 C13 C14 24.9(3) . . . . ?
N1 S1 C34 C3 83.5(3) . . . . ?
N1 S1 C34 C31 -99.0(3) . . . . ?
N1 S3 C13 C12 93.0(3) . . . . ?
N1 S3 C13 C14 -85.7(3) . . . . ?
N1 C32 C6 C2 -9.3(4) . . . . ?
N1 C32 C6 C5 172.9(2) . . . . ?
N3 S2 C4 C7 107.3(2) . . . . ?
N3 S2 C4 C22 -78.1(3) . . . . ?
N3 S4 C16 C17 -84.3(3) . . . . ?
N3 S4 C16 C21 95.7(3) . . . . ?
N3 C2 C6 C5 -3.5(4) . . . . ?
N3 C2 C6 C32 178.9(3) . . . . ?
C4 S2 N3 S4 -76.34(17) . . . . ?
C4 S2 N3 C2 134.67(19) . . . . ?
C4 C7 C8 C9 -0.6(5) . . . . ?
C4 C22 C23 C9 0.5(5) . . . . ?
C5 C24 C25 C26 0.2(5) . . . . ?
O6 C26 C28 C29 -178.4(3) . . . . ?
C1 C33 C3 C34 -1.3(7) . . . . ?
C1 C30 C31 C34 -1.9(9) . . . . ?
C33 C1 C30 C31 3.9(10) . . . . ?
C33 C3 C34 S1 -179.2(3) . . . . ?
C33 C3 C34 C31 3.4(6) . . . . ?
C3 C34 C31 C30 -1.8(7) . . . . ?
C34 S1 N1 S3 -90.57(19) . . . . ?
C34 S1 N1 C32 74.1(2) . . . . ?
C6 C2 N3 S2 -89.0(3) . . . . ?
C6 C2 N3 S4 120.4(3) . . . . ?
C6 C5 C24 C25 -179.3(3) . . . . ?
C6 C5 C29 C28 179.5(3) . . . . ?
C7 C4 C22 C23 -0.4(5) . . . . ?
C7 C8 C9 C23 0.7(5) . . . . ?
C8 C9 C23 C22 -0.7(5) . . . . ?
C10 C11 C12 C13 0.5(6) . . . . ?
C11 C10 C15 C14 1.6(6) . . . . ?
C11 C12 C13 S3 -176.2(3) . . . . ?
C11 C12 C13 C14 2.5(5) . . . . ?
C12 C13 C14 C15 -3.5(5) . . . . ?
C13 S3 N1 S1 -80.86(17) . . . . ?
C13 S3 N1 C32 114.8(2) . . . . ?
C13 C14 C15 C10 1.4(5) . . . . ?
C15 C10 C11 C12 -2.6(6) . . . . ?
C16 S4 N3 S2 -86.28(17) . . . . ?
C16 S4 N3 C2 63.7(2) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
C17 C16 C21 C20 -1.6(5) . . . . ?
C17 C18 C19 C20 -0.4(7) . . . . ?
C18 C19 C20 C21 -0.6(7) . . . . ?
C19 C20 C21 C16 1.6(6) . . . . ?
C21 C16 C17 C18 0.6(5) . . . . ?
C22 C4 C7 C8 0.5(5) . . . . ?
C24 C5 C6 C2 -60.8(4) . . . . ?
C24 C5 C6 C32 116.9(3) . . . . ?
C24 C5 C29 C28 0.8(4) . . . . ?
C24 C25 C26 O6 178.7(3) . . . . ?
C24 C25 C26 C28 0.1(5) . . . . ?
C25 C26 C28 C29 0.0(5) . . . . ?
C26 C28 C29 C5 -0.5(5) . . . . ?
C27 O6 C26 C25 179.6(4) . . . . ?
C27 O6 C26 C28 -1.9(6) . . . . ?
C29 C5 C6 C2 120.5(3) . . . . ?
C29 C5 C6 C32 -61.7(3) . . . . ?
C29 C5 C24 C25 -0.6(4) . . . . ?
C30 C1 C33 C3 -2.2(9) . . . . ?
C27A O6 C26 C25 54(3) . . . . ?
C27A O6 C26 C28 -128(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
