# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 2184605'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;
_audit_creation_date             2020-11-12
_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         'C27 H28 N2 O4 S2'
_chemical_formula_sum            'C27 H28 N2 O4 S2'
_chemical_formula_weight         508.63
_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      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                   9.4288(3)
_cell_length_b                   10.4362(3)
_cell_length_c                   26.2815(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.065(3)
_cell_angle_gamma                90
_cell_volume                     2571.67(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4396
_cell_measurement_temperature    296.87(12)
_cell_measurement_theta_max      71.2160
_cell_measurement_theta_min      4.5520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.169
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30661
_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    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            14349
_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         71.330
_diffrn_reflns_theta_min         3.382
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.87(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  36.00   1.00    1.20    --  -34.98  38.00  60.00   93
  2  ω    -53.00  33.00   1.00    1.20    --  -34.98  57.00 -90.00   86
  3  ω    -34.00  64.00   1.00    1.20    --   34.98 -77.00 -60.00   98
  4  ω      1.00  75.00   1.00    1.20    --   34.98 -99.00-120.00   74
  5  ω     16.00 103.00   1.00    1.20    --   34.98  57.00   0.00   87
  6  ω    -34.00  64.00   1.00    1.20    --   34.98 -77.00 -30.00   98
  7  ω    -33.00  53.00   1.00    1.20    --   34.98 -57.00-150.00   86
  8  ω     87.00 177.00   1.00    4.79    --  106.90  45.00   0.00   90
  9  ω     57.00 151.00   1.00    4.79    --  106.90 178.00-180.00   94
 10  ω     82.00 174.00   1.00    4.79    --  106.90 145.00-106.00   92
 11  ω     87.00 177.00   1.00    4.79    --  106.90  45.00  60.00   90
 12  ω     39.00 127.00   1.00    4.79    --  106.90 -61.00  90.00   88
 13  ω     37.00 110.00   1.00    4.79    --  106.90 -94.00 120.00   73
 14  ω     35.00 133.00   1.00    4.79    --  106.90 -30.00-120.00   98
 15  ω     39.00 127.00   1.00    4.79    --  106.90 -61.00 -30.00   88
;
_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      -0.1102698000
_diffrn_orient_matrix_UB_12      -0.0004283000
_diffrn_orient_matrix_UB_13      0.0392873000
_diffrn_orient_matrix_UB_21      0.1212625000
_diffrn_orient_matrix_UB_22      0.0140992000
_diffrn_orient_matrix_UB_23      0.0437536000
_diffrn_orient_matrix_UB_31      -0.0119579000
_diffrn_orient_matrix_UB_32      0.1469215000
_diffrn_orient_matrix_UB_33      -0.0040605000
_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                3991
_reflns_number_total             4931
_reflns_odcompleteness_completeness 99.90
_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         0.455
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4931
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.021
_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)+(0.1235P)²+0.4727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1898
_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 Ternary CH refined with riding coordinates:
 C00C(H00C)
2.b Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 N007(H007), C00E(H00E), C00F(H00F), C00I(H00I), C00J(H00J), C00K(H00K),
 C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W)
2.d Idealised Me refined as rotating group:
 C00X(H00D,H00G,H00H), C00Y(H00L,H00P,H00X), C00Z(H00Y,H,HA)
;
_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
S01 S 0.28056(7) 0.30687(6) 0.73348(2) 0.0463(2) Uani 1 1 d . . . . .
S02 S 0.44877(8) 0.70930(7) 0.57710(2) 0.0494(2) Uani 1 1 d . . . . .
O003 O 0.2912(3) 0.2198(2) 0.77596(8) 0.0618(6) Uani 1 1 d . . . . .
O004 O 0.4038(3) 0.8333(2) 0.59040(9) 0.0641(6) Uani 1 1 d . . . . .
O005 O 0.1435(2) 0.3416(2) 0.70945(9) 0.0638(6) Uani 1 1 d . . . . .
O006 O 0.5320(3) 0.6911(2) 0.53528(8) 0.0653(6) Uani 1 1 d . . . . .
N007 N 0.3573(2) 0.4398(2) 0.75195(8) 0.0436(5) Uani 1 1 d . . . . .
H007 H 0.3124 0.5112 0.7470 0.052 Uiso 1 1 calc R . . . .
N008 N 0.5495(2) 0.6545(2) 0.62838(8) 0.0477(5) Uani 1 1 d . . . . .
C009 C 0.5890(3) 0.5824(3) 0.70837(10) 0.0440(5) Uani 1 1 d . . . . .
C00A C 0.3815(3) 0.2397(2) 0.68764(9) 0.0434(5) Uani 1 1 d . . . . .
C00B C 0.5085(3) 0.4208(2) 0.83456(10) 0.0443(6) Uani 1 1 d . . . . .
C00C C 0.5040(3) 0.4386(2) 0.77727(9) 0.0429(5) Uani 1 1 d . . . . .
H00C H 0.5553 0.3672 0.7633 0.051 Uiso 1 1 calc R . . . .
C00D C 0.6746(3) 0.5097(3) 0.67681(11) 0.0495(6) Uani 1 1 d . . . . .
C00E C 0.5136(3) 0.6692(3) 0.67799(10) 0.0465(6) Uani 1 1 d . . . . .
H00E H 0.4490 0.7284 0.6886 0.056 Uiso 1 1 calc R . . . .
C00F C 0.1921(3) 0.6221(3) 0.60125(10) 0.0500(6) Uani 1 1 d . . . . .
H00F H 0.1939 0.6902 0.6241 0.060 Uiso 1 1 calc R . . . .
C00G C 0.5785(3) 0.5653(3) 0.76456(10) 0.0462(6) Uani 1 1 d . . . . .
H00A H 0.5258 0.6368 0.7768 0.055 Uiso 1 1 calc R . . . .
H00B H 0.6737 0.5668 0.7826 0.055 Uiso 1 1 calc R . . . .
C00H C 0.3012(3) 0.6066(3) 0.57005(10) 0.0462(6) Uani 1 1 d . . . . .
C00I C 0.6451(3) 0.5533(3) 0.62819(11) 0.0519(6) Uani 1 1 d . . . . .
H00I H 0.6827 0.5208 0.5995 0.062 Uiso 1 1 calc R . . . .
C00J C 0.0818(3) 0.5359(3) 0.59787(12) 0.0545(7) Uani 1 1 d . . . . .
H00J H 0.0094 0.5459 0.6190 0.065 Uiso 1 1 calc R . . . .
C00K C 0.4559(3) 0.1261(3) 0.69712(11) 0.0542(7) Uani 1 1 d . . . . .
H00K H 0.4544 0.0840 0.7282 0.065 Uiso 1 1 calc R . . . .
C00L C 0.0753(3) 0.4341(3) 0.56386(11) 0.0548(7) Uani 1 1 d . . . . .
C00M C 0.2968(3) 0.5081(3) 0.53509(10) 0.0550(7) Uani 1 1 d . . . . .
H00M H 0.3689 0.4990 0.5138 0.066 Uiso 1 1 calc R . . . .
C00N C 0.4125(4) 0.4830(3) 0.86281(11) 0.0587(7) Uani 1 1 d . . . . .
H00N H 0.3412 0.5340 0.8462 0.070 Uiso 1 1 calc R . . . .
C00O C 0.6111(3) 0.3433(3) 0.86005(11) 0.0546(7) Uani 1 1 d . . . . .
H00O H 0.6746 0.2992 0.8416 0.066 Uiso 1 1 calc R . . . .
C00P C 0.5376(3) 0.1370(3) 0.61314(12) 0.0578(7) Uani 1 1 d . . . . .
C00Q C 0.3840(4) 0.3009(3) 0.64094(11) 0.0585(7) Uani 1 1 d . . . . .
H00Q H 0.3328 0.3762 0.6342 0.070 Uiso 1 1 calc R . . . .
C00R C 0.1835(4) 0.4224(3) 0.53196(12) 0.0605(7) Uani 1 1 d . . . . .
H00R H 0.1798 0.3563 0.5082 0.073 Uiso 1 1 calc R . . . .
C00S C 0.5325(3) 0.0762(3) 0.65963(12) 0.0587(7) Uani 1 1 d . . . . .
H00S H 0.5818 -0.0003 0.6659 0.070 Uiso 1 1 calc R . . . .
C00T C 0.5269(4) 0.3942(3) 0.94015(11) 0.0670(9) Uani 1 1 d . . . . .
H00T H 0.5343 0.3864 0.9756 0.080 Uiso 1 1 calc R . . . .
C00U C 0.6206(4) 0.3303(3) 0.91260(13) 0.0661(8) Uani 1 1 d . . . . .
H00U H 0.6906 0.2781 0.9294 0.079 Uiso 1 1 calc R . . . .
C00V C 0.4623(4) 0.2496(3) 0.60477(12) 0.0649(8) Uani 1 1 d . . . . .
H00V H 0.4645 0.2920 0.5737 0.078 Uiso 1 1 calc R . . . .
C00W C 0.4221(4) 0.4697(4) 0.91514(12) 0.0690(9) Uani 1 1 d . . . . .
H00W H 0.3575 0.5120 0.9337 0.083 Uiso 1 1 calc R . . . .
C00X C 0.7760(4) 0.4039(4) 0.69427(14) 0.0697(9) Uani 1 1 d . . . . .
H00D H 0.8211 0.4231 0.7279 0.105 Uiso 1 1 calc GR . . . .
H00G H 0.8474 0.3962 0.6709 0.105 Uiso 1 1 calc GR . . . .
H00H H 0.7246 0.3247 0.6952 0.105 Uiso 1 1 calc GR . . . .
C00Y C -0.0416(4) 0.3352(4) 0.56222(18) 0.0790(10) Uani 1 1 d . . . . .
H00L H -0.0138 0.2680 0.5862 0.118 Uiso 1 1 calc GR . . . .
H00P H -0.0578 0.2999 0.5284 0.118 Uiso 1 1 calc GR . . . .
H00X H -0.1276 0.3747 0.5711 0.118 Uiso 1 1 calc GR . . . .
C00Z C 0.6236(5) 0.0836(4) 0.57275(17) 0.0841(11) Uani 1 1 d . . . . .
H00Y H 0.7209 0.0726 0.5869 0.126 Uiso 1 1 calc GR . . . .
H H 0.6198 0.1420 0.5444 0.126 Uiso 1 1 calc GR . . . .
HA H 0.5848 0.0024 0.5612 0.126 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S01 O003 1.435(2) . ?
S01 O005 1.424(2) . ?
S01 N007 1.615(2) . ?
S01 C00A 1.759(3) . ?
S02 O004 1.417(2) . ?
S02 O006 1.429(2) . ?
S02 N008 1.666(2) . ?
S02 C00H 1.751(3) . ?
N007 H007 0.8600 . ?
N007 C00C 1.470(3) . ?
N008 C00E 1.390(3) . ?
N008 C00I 1.389(4) . ?
C009 C00D 1.434(4) . ?
C009 C00E 1.358(4) . ?
C009 C00G 1.501(4) . ?
C00A C00K 1.387(4) . ?
C00A C00Q 1.386(4) . ?
C00B C00C 1.513(3) . ?
C00B C00N 1.390(4) . ?
C00B C00O 1.380(4) . ?
C00C H00C 0.9800 . ?
C00C C00G 1.551(4) . ?
C00D C00I 1.357(4) . ?
C00D C00X 1.501(4) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00F C00H 1.392(4) . ?
C00F C00J 1.371(4) . ?
C00G H00A 0.9700 . ?
C00G H00B 0.9700 . ?
C00H C00M 1.376(4) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00L 1.385(4) . ?
C00K H00K 0.9300 . ?
C00K C00S 1.383(4) . ?
C00L C00R 1.392(4) . ?
C00L C00Y 1.507(5) . ?
C00M H00M 0.9300 . ?
C00M C00R 1.389(5) . ?
C00N H00N 0.9300 . ?
C00N C00W 1.376(4) . ?
C00O H00O 0.9300 . ?
C00O C00U 1.381(4) . ?
C00P C00S 1.382(5) . ?
C00P C00V 1.379(4) . ?
C00P C00Z 1.509(5) . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.372(4) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00U 1.373(5) . ?
C00T C00W 1.376(5) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00D 0.9600 . ?
C00X H00G 0.9600 . ?
C00X H00H 0.9600 . ?
C00Y H00L 0.9600 . ?
C00Y H00P 0.9600 . ?
C00Y H00X 0.9600 . ?
C00Z H00Y 0.9600 . ?
C00Z H 0.9600 . ?
C00Z HA 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
O003 S01 N007 108.54(12) . . ?
O003 S01 C00A 106.38(13) . . ?
O005 S01 O003 119.45(14) . . ?
O005 S01 N007 105.76(13) . . ?
O005 S01 C00A 109.22(13) . . ?
N007 S01 C00A 106.90(12) . . ?
O004 S02 O006 120.92(15) . . ?
O004 S02 N008 105.89(13) . . ?
O004 S02 C00H 109.29(14) . . ?
O006 S02 N008 105.32(13) . . ?
O006 S02 C00H 109.40(14) . . ?
N008 S02 C00H 104.73(12) . . ?
S01 N007 H007 120.0 . . ?
C00C N007 S01 119.91(18) . . ?
C00C N007 H007 120.0 . . ?
C00E N008 S02 123.13(19) . . ?
C00I N008 S02 124.94(19) . . ?
C00I N008 C00E 108.1(2) . . ?
C00D C009 C00G 127.3(2) . . ?
C00E C009 C00D 107.7(2) . . ?
C00E C009 C00G 124.9(2) . . ?
C00K C00A S01 121.2(2) . . ?
C00Q C00A S01 118.9(2) . . ?
C00Q C00A C00K 119.9(3) . . ?
C00N C00B C00C 121.5(2) . . ?
C00O C00B C00C 120.0(3) . . ?
C00O C00B C00N 118.5(3) . . ?
N007 C00C C00B 112.2(2) . . ?
N007 C00C H00C 108.4 . . ?
N007 C00C C00G 108.7(2) . . ?
C00B C00C H00C 108.4 . . ?
C00B C00C C00G 110.7(2) . . ?
C00G C00C H00C 108.4 . . ?
C009 C00D C00X 126.3(3) . . ?
C00I C00D C009 107.2(2) . . ?
C00I C00D C00X 126.5(3) . . ?
N008 C00E H00E 125.9 . . ?
C009 C00E N008 108.3(2) . . ?
C009 C00E H00E 125.9 . . ?
C00H C00F H00F 120.4 . . ?
C00J C00F H00F 120.4 . . ?
C00J C00F C00H 119.2(3) . . ?
C009 C00G C00C 113.1(2) . . ?
C009 C00G H00A 109.0 . . ?
C009 C00G H00B 109.0 . . ?
C00C C00G H00A 109.0 . . ?
C00C C00G H00B 109.0 . . ?
H00A C00G H00B 107.8 . . ?
C00F C00H S02 119.7(2) . . ?
C00M C00H S02 119.7(2) . . ?
C00M C00H C00F 120.6(3) . . ?
N008 C00I H00I 125.7 . . ?
C00D C00I N008 108.6(2) . . ?
C00D C00I H00I 125.7 . . ?
C00F C00J H00J 119.1 . . ?
C00F C00J C00L 121.8(3) . . ?
C00L C00J H00J 119.1 . . ?
C00A C00K H00K 120.5 . . ?
C00S C00K C00A 119.0(3) . . ?
C00S C00K H00K 120.5 . . ?
C00J C00L C00R 118.0(3) . . ?
C00J C00L C00Y 121.7(3) . . ?
C00R C00L C00Y 120.2(3) . . ?
C00H C00M H00M 120.4 . . ?
C00H C00M C00R 119.3(3) . . ?
C00R C00M H00M 120.4 . . ?
C00B C00N H00N 119.7 . . ?
C00W C00N C00B 120.6(3) . . ?
C00W C00N H00N 119.7 . . ?
C00B C00O H00O 119.6 . . ?
C00B C00O C00U 120.8(3) . . ?
C00U C00O H00O 119.6 . . ?
C00S C00P C00Z 121.6(3) . . ?
C00V C00P C00S 117.8(3) . . ?
C00V C00P C00Z 120.6(3) . . ?
C00A C00Q H00Q 120.2 . . ?
C00V C00Q C00A 119.6(3) . . ?
C00V C00Q H00Q 120.2 . . ?
C00L C00R H00R 119.5 . . ?
C00M C00R C00L 121.1(3) . . ?
C00M C00R H00R 119.5 . . ?
C00K C00S H00S 119.1 . . ?
C00P C00S C00K 121.8(3) . . ?
C00P C00S H00S 119.1 . . ?
C00U C00T H00T 120.1 . . ?
C00U C00T C00W 119.7(3) . . ?
C00W C00T H00T 120.1 . . ?
C00O C00U H00U 119.9 . . ?
C00T C00U C00O 120.2(3) . . ?
C00T C00U H00U 119.9 . . ?
C00P C00V H00V 119.1 . . ?
C00Q C00V C00P 121.8(3) . . ?
C00Q C00V H00V 119.1 . . ?
C00N C00W C00T 120.2(3) . . ?
C00N C00W H00W 119.9 . . ?
C00T C00W H00W 119.9 . . ?
C00D C00X H00D 109.5 . . ?
C00D C00X H00G 109.5 . . ?
C00D C00X H00H 109.5 . . ?
H00D C00X H00G 109.5 . . ?
H00D C00X H00H 109.5 . . ?
H00G C00X H00H 109.5 . . ?
C00L C00Y H00L 109.5 . . ?
C00L C00Y H00P 109.5 . . ?
C00L C00Y H00X 109.5 . . ?
H00L C00Y H00P 109.5 . . ?
H00L C00Y H00X 109.5 . . ?
H00P C00Y H00X 109.5 . . ?
C00P C00Z H00Y 109.5 . . ?
C00P C00Z H 109.5 . . ?
C00P C00Z HA 109.5 . . ?
H00Y C00Z H 109.5 . . ?
H00Y C00Z HA 109.5 . . ?
H C00Z HA 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2020-11-10
_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 2.494
_oxdiff_exptl_absorpt_empirical_full_min 0.673
####################################################################### 
# 
# 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_7o
_database_code_depnum_ccdc_archive 'CCDC 2184606'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;
_audit_creation_date             2021-12-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H30 N2 O4 S3'
_chemical_formula_sum            'C31 H30 N2 O4 S3'
_chemical_formula_weight         590.75
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.5374(19)
_cell_length_b                   9.7700(5)
_cell_length_c                   24.882(3)
_cell_angle_alpha                90
_cell_angle_beta                 122.932(2)
_cell_angle_gamma                90
_cell_volume                     6026.6(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7495
_cell_measurement_temperature    302.0
_cell_measurement_theta_max      23.087
_cell_measurement_theta_min      2.763
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1059 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.9375.
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    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37923
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         1.950
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                   ?
_diffrn_source_current           1.41
_diffrn_source_power             0.0705
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4334
_reflns_number_total             6899
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.041
_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     378
_refine_ls_number_reflns         6899
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.018
_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)+(0.0568P)²+4.1428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1404
_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. Uiso/Uaniso restraints and constraints
Uanis(C2A) = Uanis(C2)
3. Others
 Sof(H01A)=Sof(S1A)=1-FVAR(1)
 Sof(H00Y)=Sof(S1)=FVAR(1)
 Sof(H00F)=Sof(C2A)=Sof(H2A)=1-FVAR(2)
 Sof(H012)=Sof(C2)=Sof(H2)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C00G(H00G)
4.b Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00B)
4.c Aromatic/amide H refined with riding coordinates:
 N008(H008), C00H(H00H), C00J(H00J), C00M(H00M), C00N(H00N), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Y(H00F), C010(H010), C011(H011), C012(H012), C012(H01A),
 C013(H013), C2(H2), C2A(H2A)
4.d Idealised Me refined as rotating group:
 C00V(H00C,H00D,H00E), C00Z(H00I,H00K,H00L), C014(H01B,H01C,H01D)
;
_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
S002 S 0.68813(3) 0.40033(7) 0.38535(3) 0.05864(19) Uani 1 1 d . . . . .
O005 O 0.55592(8) 0.66575(19) 0.54126(9) 0.0714(5) Uani 1 1 d . . . . .
O006 O 0.72458(7) 0.4666(2) 0.44435(8) 0.0695(5) Uani 1 1 d . . . . .
O007 O 0.64645(7) 0.72984(19) 0.56621(9) 0.0736(5) Uani 1 1 d . . . . .
O00A O 0.68701(8) 0.25525(19) 0.38153(11) 0.0811(6) Uani 1 1 d . . . . .
N008 N 0.56970(7) 0.7321(2) 0.45581(9) 0.0519(5) Uani 1 1 d . . . . .
H008 H 0.5878 0.7930 0.4503 0.062 Uiso 1 1 calc R U . . .
N009 N 0.62551(7) 0.4444(2) 0.36256(10) 0.0528(5) Uani 1 1 d . . . . .
S001 S 0.59590(3) 0.66270(7) 0.52566(3) 0.05508(18) Uani 1 1 d . . . . .
C00B C 0.60856(9) 0.4903(2) 0.51850(11) 0.0499(6) Uani 1 1 d . . . . .
C00C C 0.55446(9) 0.5604(3) 0.34747(11) 0.0507(6) Uani 1 1 d . . . . .
C00D C 0.60557(9) 0.5762(2) 0.36039(11) 0.0492(5) Uani 1 1 d . . . . .
C00E C 0.69722(9) 0.4675(3) 0.32673(12) 0.0530(6) Uani 1 1 d . . . . .
C00F C 0.54263(10) 0.4177(3) 0.34216(12) 0.0559(6) Uani 1 1 d . . . . .
C00G C 0.51594(9) 0.6937(2) 0.40170(11) 0.0505(6) Uani 1 1 d . . . . .
H00G H 0.5061 0.6061 0.4118 0.061 Uiso 1 1 calc R U . . .
C00H C 0.65434(9) 0.4542(3) 0.51958(12) 0.0537(6) Uani 1 1 d . . . . .
H00H H 0.6785 0.5212 0.5239 0.064 Uiso 1 1 calc R U . . .
C00I C 0.63482(9) 0.7033(3) 0.36716(11) 0.0524(6) Uani 1 1 d . . . . .
C00J C 0.58620(10) 0.3503(3) 0.35147(12) 0.0591(6) Uani 1 1 d . . . . .
H00J H 0.5894 0.2557 0.3506 0.071 Uiso 1 1 calc R U . . .
C00K C 0.47316(9) 0.7977(3) 0.38888(12) 0.0538(6) Uani 1 1 d . . . . .
C00L C 0.62867(10) 0.2176(3) 0.50743(12) 0.0583(6) Uani 1 1 d . . . . .
C00M C 0.66395(10) 0.3193(3) 0.51421(12) 0.0567(6) Uani 1 1 d . . . . .
H00M H 0.6949 0.2957 0.5151 0.068 Uiso 1 1 calc R U . . .
C00N C 0.73367(10) 0.5714(3) 0.34188(13) 0.0623(7) Uani 1 1 d . . . . .
H00N H 0.7512 0.6121 0.3821 0.075 Uiso 1 1 calc R U . . .
C00O C 0.51794(10) 0.6735(3) 0.34158(12) 0.0583(6) Uani 1 1 d . . . . .
H00A H 0.4818 0.6546 0.3054 0.070 Uiso 1 1 calc R U . . .
H00B H 0.5298 0.7582 0.3327 0.070 Uiso 1 1 calc R U . . .
C00P C 0.57276(10) 0.3906(3) 0.51194(13) 0.0583(6) Uani 1 1 d . . . . .
H00P H 0.5420 0.4143 0.5114 0.070 Uiso 1 1 calc R U . . .
C00Q C 0.58298(11) 0.2562(3) 0.50617(14) 0.0656(7) Uani 1 1 d . . . . .
H00Q H 0.5586 0.1894 0.5013 0.079 Uiso 1 1 calc R U . . .
C00R C 0.41940(10) 0.7628(3) 0.35193(13) 0.0701(8) Uani 1 1 d . . . . .
H00R H 0.4097 0.6737 0.3368 0.084 Uiso 1 1 calc R U . . .
C00S C 0.74411(11) 0.6147(3) 0.29679(14) 0.0722(8) Uani 1 1 d . . . . .
H00S H 0.7687 0.6851 0.3071 0.087 Uiso 1 1 calc R U . . .
C00T C 0.67045(11) 0.4092(3) 0.26643(14) 0.0704(8) Uani 1 1 d . . . . .
H00T H 0.6452 0.3404 0.2558 0.085 Uiso 1 1 calc R U . . .
C00U C 0.71885(13) 0.5558(4) 0.23693(14) 0.0791(9) Uani 1 1 d . . . . .
C00V C 0.49064(11) 0.3548(3) 0.32808(15) 0.0800(9) Uani 1 1 d . . . . .
H00C H 0.4875 0.3677 0.3642 0.120 Uiso 1 1 calc R U . . .
H00D H 0.4906 0.2587 0.3200 0.120 Uiso 1 1 calc R U . . .
H00E H 0.4607 0.3980 0.2911 0.120 Uiso 1 1 calc R U . . .
C00W C 0.37955(12) 0.8588(4) 0.33692(16) 0.0881(10) Uani 1 1 d . . . . .
H00W H 0.3434 0.8337 0.3114 0.106 Uiso 1 1 calc R U . . .
C00X C 0.68145(13) 0.4536(4) 0.22240(14) 0.0824(9) Uani 1 1 d . . . . .
H00X H 0.6634 0.4141 0.1819 0.099 Uiso 1 1 calc R U . . .
C00Y C 0.68948(13) 0.9049(3) 0.40620(17) 0.0815(9) Uani 1 1 d . . . . .
H00Y H 0.7139 0.9735 0.4308 0.098 Uiso 0.541(9) 1 calc R U P A 1
H00F H 0.7162 0.9655 0.4344 0.098 Uiso 0.48(2) 1 calc R U P A 2
C00Z C 0.63901(13) 0.0710(3) 0.50056(18) 0.0899(10) Uani 1 1 d . . . . .
H00I H 0.6172 0.0451 0.4563 0.135 Uiso 1 1 calc R U . . .
H00K H 0.6300 0.0146 0.5250 0.135 Uiso 1 1 calc R U . . .
H00L H 0.6764 0.0591 0.5160 0.135 Uiso 1 1 calc R U . . .
C010 C 0.39277(14) 0.9883(4) 0.35906(18) 0.0931(11) Uani 1 1 d . . . . .
H010 H 0.3659 1.0522 0.3488 0.112 Uiso 1 1 calc R U . . .
C011 C 0.44534(14) 1.0246(4) 0.3962(2) 0.1025(12) Uani 1 1 d . . . . .
H011 H 0.4547 1.1135 0.4117 0.123 Uiso 1 1 calc R U . . .
C012 C 0.65843(15) 0.9159(4) 0.34406(18) 0.0929(10) Uani 1 1 d . . . . .
H012 H 0.6594 0.9942 0.3235 0.112 Uiso 0.52(2) 1 calc R U P A 1
H01A H 0.6609 0.9901 0.3223 0.112 Uiso 0.459(9) 1 calc R U P A 2
C013 C 0.48534(12) 0.9290(3) 0.41120(17) 0.0855(10) Uani 1 1 d . . . . .
H013 H 0.5213 0.9550 0.4371 0.103 Uiso 1 1 calc R U . . .
C014 C 0.73152(18) 0.6006(5) 0.18876(18) 0.1251(15) Uani 1 1 d . . . . .
H01B H 0.7035 0.6603 0.1580 0.188 Uiso 1 1 calc R U . . .
H01C H 0.7338 0.5218 0.1673 0.188 Uiso 1 1 calc R U . . .
H01D H 0.7654 0.6483 0.2102 0.188 Uiso 1 1 calc R U . . .
S1 S 0.68441(17) 0.7736(4) 0.43795(17) 0.0677(8) Uani 0.541(9) 1 d . . P A 1
C2 C 0.6170(5) 0.788(2) 0.3022(9) 0.063(3) Uani 0.52(2) 1 d . . P A 1
H2 H 0.5931 0.7709 0.2588 0.076 Uiso 0.52(2) 1 calc R U P A 1
S1A S 0.6180(3) 0.8009(8) 0.3090(4) 0.0990(17) Uani 0.459(9) 1 d . . P A 2
C2A C 0.6718(5) 0.7639(17) 0.4241(7) 0.063(3) Uani 0.48(2) 1 d . . P A 2
H2A H 0.6843 0.7307 0.4649 0.076 Uiso 0.48(2) 1 calc R U 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
S002 O006 1.4192(19) . ?
S002 O00A 1.420(2) . ?
S002 N009 1.6698(19) . ?
S002 C00E 1.748(3) . ?
O005 S001 1.4297(18) . ?
O007 S001 1.4283(18) . ?
N008 H008 0.8600 . ?
N008 S001 1.617(2) . ?
N008 C00G 1.466(3) . ?
N009 C00D 1.405(3) . ?
N009 C00J 1.386(3) . ?
S001 C00B 1.756(2) . ?
C00B C00H 1.383(3) . ?
C00B C00P 1.381(3) . ?
C00C C00D 1.371(3) . ?
C00C C00F 1.425(3) . ?
C00C C00O 1.495(3) . ?
C00D C00I 1.469(3) . ?
C00E C00N 1.374(4) . ?
C00E C00T 1.382(4) . ?
C00F C00J 1.349(3) . ?
C00F C00V 1.508(3) . ?
C00G H00G 0.9800 . ?
C00G C00K 1.514(3) . ?
C00G C00O 1.542(3) . ?
C00H H00H 0.9300 . ?
C00H C00M 1.370(3) . ?
C00I S1 1.707(4) . ?
C00I C2 1.63(2) . ?
C00I S1A 1.572(9) . ?
C00I C2A 1.366(13) . ?
C00J H00J 0.9300 . ?
C00K C00R 1.377(3) . ?
C00K C013 1.366(4) . ?
C00L C00M 1.382(4) . ?
C00L C00Q 1.385(3) . ?
C00L C00Z 1.493(4) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00S 1.382(4) . ?
C00O H00A 0.9700 . ?
C00O H00B 0.9700 . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.372(4) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00W 1.388(4) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.378(4) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.371(4) . ?
C00U C00X 1.383(4) . ?
C00U C014 1.502(4) . ?
C00V H00C 0.9600 . ?
C00V H00D 0.9600 . ?
C00V H00E 0.9600 . ?
C00W H00W 0.9300 . ?
C00W C010 1.350(5) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y H00F 0.9300 . ?
C00Y C012 1.304(4) . ?
C00Y S1 1.556(5) . ?
C00Y C2A 1.619(16) . ?
C00Z H00I 0.9600 . ?
C00Z H00K 0.9600 . ?
C00Z H00L 0.9600 . ?
C010 H010 0.9300 . ?
C010 C011 1.353(5) . ?
C011 H011 0.9300 . ?
C011 C013 1.388(4) . ?
C012 H012 0.9300 . ?
C012 H01A 0.9300 . ?
C012 C2 1.663(16) . ?
C012 S1A 1.522(7) . ?
C013 H013 0.9300 . ?
C014 H01B 0.9600 . ?
C014 H01C 0.9600 . ?
C014 H01D 0.9600 . ?
C2 H2 0.9300 . ?
C2A H2A 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
O006 S002 O00A 120.09(13) . . ?
O006 S002 N009 108.12(10) . . ?
O006 S002 C00E 108.51(12) . . ?
O00A S002 N009 104.69(11) . . ?
O00A S002 C00E 109.12(12) . . ?
N009 S002 C00E 105.30(11) . . ?
S001 N008 H008 119.1 . . ?
C00G N008 H008 119.1 . . ?
C00G N008 S001 121.76(16) . . ?
C00D N009 S002 127.84(16) . . ?
C00J N009 S002 123.34(18) . . ?
C00J N009 C00D 108.20(19) . . ?
O005 S001 N008 107.44(11) . . ?
O005 S001 C00B 107.49(11) . . ?
O007 S001 O005 119.95(12) . . ?
O007 S001 N008 105.80(11) . . ?
O007 S001 C00B 108.29(11) . . ?
N008 S001 C00B 107.26(11) . . ?
C00H C00B S001 120.16(19) . . ?
C00P C00B S001 119.81(18) . . ?
C00P C00B C00H 120.0(2) . . ?
C00D C00C C00F 108.4(2) . . ?
C00D C00C C00O 125.7(2) . . ?
C00F C00C C00O 125.9(2) . . ?
N009 C00D C00I 124.2(2) . . ?
C00C C00D N009 106.9(2) . . ?
C00C C00D C00I 128.8(2) . . ?
C00N C00E S002 120.07(19) . . ?
C00N C00E C00T 120.2(2) . . ?
C00T C00E S002 119.6(2) . . ?
C00C C00F C00V 126.0(2) . . ?
C00J C00F C00C 107.4(2) . . ?
C00J C00F C00V 126.6(3) . . ?
N008 C00G H00G 108.1 . . ?
N008 C00G C00K 112.67(19) . . ?
N008 C00G C00O 109.27(19) . . ?
C00K C00G H00G 108.1 . . ?
C00K C00G C00O 110.44(19) . . ?
C00O C00G H00G 108.1 . . ?
C00B C00H H00H 120.2 . . ?
C00M C00H C00B 119.7(2) . . ?
C00M C00H H00H 120.2 . . ?
C00D C00I S1 125.4(2) . . ?
C00D C00I C2 117.5(6) . . ?
C00D C00I S1A 122.4(3) . . ?
C2 C00I S1 117.0(6) . . ?
C2A C00I C00D 125.0(7) . . ?
C2A C00I S1A 111.5(7) . . ?
N009 C00J H00J 125.4 . . ?
C00F C00J N009 109.1(2) . . ?
C00F C00J H00J 125.4 . . ?
C00R C00K C00G 120.1(2) . . ?
C013 C00K C00G 122.6(2) . . ?
C013 C00K C00R 117.2(2) . . ?
C00M C00L C00Q 117.9(2) . . ?
C00M C00L C00Z 121.1(2) . . ?
C00Q C00L C00Z 121.1(3) . . ?
C00H C00M C00L 121.4(2) . . ?
C00H C00M H00M 119.3 . . ?
C00L C00M H00M 119.3 . . ?
C00E C00N H00N 120.3 . . ?
C00E C00N C00S 119.4(3) . . ?
C00S C00N H00N 120.3 . . ?
C00C C00O C00G 113.9(2) . . ?
C00C C00O H00A 108.8 . . ?
C00C C00O H00B 108.8 . . ?
C00G C00O H00A 108.8 . . ?
C00G C00O H00B 108.8 . . ?
H00A C00O H00B 107.7 . . ?
C00B C00P H00P 120.4 . . ?
C00Q C00P C00B 119.3(2) . . ?
C00Q C00P H00P 120.4 . . ?
C00L C00Q H00Q 119.1 . . ?
C00P C00Q C00L 121.7(2) . . ?
C00P C00Q H00Q 119.1 . . ?
C00K C00R H00R 119.5 . . ?
C00K C00R C00W 120.9(3) . . ?
C00W C00R H00R 119.5 . . ?
C00N C00S H00S 119.3 . . ?
C00U C00S C00N 121.4(3) . . ?
C00U C00S H00S 119.3 . . ?
C00E C00T H00T 120.2 . . ?
C00X C00T C00E 119.5(3) . . ?
C00X C00T H00T 120.2 . . ?
C00S C00U C00X 118.1(3) . . ?
C00S C00U C014 121.2(3) . . ?
C00X C00U C014 120.8(3) . . ?
C00F C00V H00C 109.5 . . ?
C00F C00V H00D 109.5 . . ?
C00F C00V H00E 109.5 . . ?
H00C C00V H00D 109.5 . . ?
H00C C00V H00E 109.5 . . ?
H00D C00V H00E 109.5 . . ?
C00R C00W H00W 119.7 . . ?
C010 C00W C00R 120.6(3) . . ?
C010 C00W H00W 119.7 . . ?
C00T C00X C00U 121.4(3) . . ?
C00T C00X H00X 119.3 . . ?
C00U C00X H00X 119.3 . . ?
C012 C00Y H00Y 121.0 . . ?
C012 C00Y H00F 127.1 . . ?
C012 C00Y S1 118.0(3) . . ?
C012 C00Y C2A 105.7(5) . . ?
S1 C00Y H00Y 121.0 . . ?
C2A C00Y H00F 127.1 . . ?
C00L C00Z H00I 109.5 . . ?
C00L C00Z H00K 109.5 . . ?
C00L C00Z H00L 109.5 . . ?
H00I C00Z H00K 109.5 . . ?
H00I C00Z H00L 109.5 . . ?
H00K C00Z H00L 109.5 . . ?
C00W C010 H010 120.2 . . ?
C00W C010 C011 119.6(3) . . ?
C011 C010 H010 120.2 . . ?
C010 C011 H011 120.0 . . ?
C010 C011 C013 120.0(3) . . ?
C013 C011 H011 120.0 . . ?
C00Y C012 H012 120.5 . . ?
C00Y C012 H01A 121.8 . . ?
C00Y C012 C2 119.0(7) . . ?
C00Y C012 S1A 116.5(4) . . ?
C2 C012 H012 120.5 . . ?
S1A C012 H01A 121.8 . . ?
C00K C013 C011 121.7(3) . . ?
C00K C013 H013 119.2 . . ?
C011 C013 H013 119.2 . . ?
C00U C014 H01B 109.5 . . ?
C00U C014 H01C 109.5 . . ?
C00U C014 H01D 109.5 . . ?
H01B C014 H01C 109.5 . . ?
H01B C014 H01D 109.5 . . ?
H01C C014 H01D 109.5 . . ?
C00Y S1 C00I 94.2(2) . . ?
C00I C2 C012 91.7(9) . . ?
C00I C2 H2 134.2 . . ?
C012 C2 H2 134.2 . . ?
C012 S1A C00I 99.4(4) . . ?
C00I C2A C00Y 106.2(10) . . ?
C00I C2A H2A 126.9 . . ?
C00Y C2A H2A 126.9 . . ?

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
S002 N009 C00D C00C -171.67(17) . . . . ?
S002 N009 C00D C00I 11.7(3) . . . . ?
S002 N009 C00J C00F 171.93(18) . . . . ?
S002 C00E C00N C00S 174.0(2) . . . . ?
S002 C00E C00T C00X -173.9(2) . . . . ?
O005 S001 C00B C00H -163.77(19) . . . . ?
O005 S001 C00B C00P 16.1(2) . . . . ?
O006 S002 N009 C00D 48.0(2) . . . . ?
O006 S002 N009 C00J -121.9(2) . . . . ?
O006 S002 C00E C00N -2.4(2) . . . . ?
O006 S002 C00E C00T 173.0(2) . . . . ?
O007 S001 C00B C00H -32.8(2) . . . . ?
O007 S001 C00B C00P 147.0(2) . . . . ?
O00A S002 N009 C00D 177.1(2) . . . . ?
O00A S002 N009 C00J 7.2(2) . . . . ?
O00A S002 C00E C00N -134.9(2) . . . . ?
O00A S002 C00E C00T 40.5(2) . . . . ?
N008 S001 C00B C00H 81.0(2) . . . . ?
N008 S001 C00B C00P -99.2(2) . . . . ?
N008 C00G C00K C00R -163.0(2) . . . . ?
N008 C00G C00K C013 18.9(4) . . . . ?
N008 C00G C00O C00C 62.5(3) . . . . ?
N009 S002 C00E C00N 113.2(2) . . . . ?
N009 S002 C00E C00T -71.4(2) . . . . ?
N009 C00D C00I S1 -81.2(3) . . . . ?
N009 C00D C00I C2 101.5(8) . . . . ?
N009 C00D C00I S1A 107.2(4) . . . . ?
N009 C00D C00I C2A -86.0(9) . . . . ?
S001 N008 C00G C00K 101.9(2) . . . . ?
S001 N008 C00G C00O -134.95(19) . . . . ?
S001 C00B C00H C00M 179.75(19) . . . . ?
S001 C00B C00P C00Q 179.8(2) . . . . ?
C00B C00H C00M C00L 0.2(4) . . . . ?
C00B C00P C00Q C00L 0.7(4) . . . . ?
C00C C00D C00I S1 102.9(3) . . . . ?
C00C C00D C00I C2 -74.4(8) . . . . ?
C00C C00D C00I S1A -68.7(5) . . . . ?
C00C C00D C00I C2A 98.1(9) . . . . ?
C00C C00F C00J N009 0.0(3) . . . . ?
C00D N009 C00J C00F 0.3(3) . . . . ?
C00D C00C C00F C00J -0.4(3) . . . . ?
C00D C00C C00F C00V -179.8(2) . . . . ?
C00D C00C C00O C00G -100.8(3) . . . . ?
C00D C00I S1 C00Y -174.6(2) . . . . ?
C00D C00I C2 C012 174.0(4) . . . . ?
C00D C00I S1A C012 176.2(3) . . . . ?
C00D C00I C2A C00Y -176.4(4) . . . . ?
C00E S002 N009 C00D -67.9(2) . . . . ?
C00E S002 N009 C00J 122.2(2) . . . . ?
C00E C00N C00S C00U -0.2(4) . . . . ?
C00E C00T C00X C00U 0.0(5) . . . . ?
C00F C00C C00D N009 0.6(3) . . . . ?
C00F C00C C00D C00I 177.0(2) . . . . ?
C00F C00C C00O C00G 77.5(3) . . . . ?
C00G N008 S001 O005 -47.8(2) . . . . ?
C00G N008 S001 O007 -177.02(17) . . . . ?
C00G N008 S001 C00B 67.5(2) . . . . ?
C00G C00K C00R C00W -176.6(3) . . . . ?
C00G C00K C013 C011 176.8(3) . . . . ?
C00H C00B C00P C00Q -0.4(4) . . . . ?
C00J N009 C00D C00C -0.6(3) . . . . ?
C00J N009 C00D C00I -177.2(2) . . . . ?
C00K C00G C00O C00C -173.0(2) . . . . ?
C00K C00R C00W C010 -0.9(5) . . . . ?
C00M C00L C00Q C00P -0.5(4) . . . . ?
C00N C00E C00T C00X 1.5(4) . . . . ?
C00N C00S C00U C00X 1.6(5) . . . . ?
C00N C00S C00U C014 -178.2(3) . . . . ?
C00O C00C C00D N009 179.2(2) . . . . ?
C00O C00C C00D C00I -4.4(4) . . . . ?
C00O C00C C00F C00J -179.0(2) . . . . ?
C00O C00C C00F C00V 1.6(4) . . . . ?
C00O C00G C00K C00R 74.5(3) . . . . ?
C00O C00G C00K C013 -103.6(3) . . . . ?
C00P C00B C00H C00M -0.1(4) . . . . ?
C00Q C00L C00M C00H 0.0(4) . . . . ?
C00R C00K C013 C011 -1.4(5) . . . . ?
C00R C00W C010 C011 0.0(6) . . . . ?
C00S C00U C00X C00T -1.5(5) . . . . ?
C00T C00E C00N C00S -1.4(4) . . . . ?
C00V C00F C00J N009 179.5(2) . . . . ?
C00W C010 C011 C013 0.2(6) . . . . ?
C00Y C012 C2 C00I 3.4(11) . . . . ?
C00Y C012 S1A C00I -4.0(6) . . . . ?
C00Z C00L C00M C00H 179.0(3) . . . . ?
C00Z C00L C00Q C00P -179.5(3) . . . . ?
C010 C011 C013 C00K 0.5(6) . . . . ?
C012 C00Y S1 C00I -0.4(4) . . . . ?
C012 C00Y C2A C00I 5.7(12) . . . . ?
C013 C00K C00R C00W 1.6(4) . . . . ?
C014 C00U C00X C00T 178.3(3) . . . . ?
S1 C00I C2 C012 -3.5(10) . . . . ?
S1 C00Y C012 C2 -2.1(9) . . . . ?
C2 C00I S1 C00Y 2.8(8) . . . . ?
S1A C00I C2A C00Y -8.3(11) . . . . ?
C2A C00I S1A C012 7.7(8) . . . . ?
C2A C00Y C012 S1A -0.6(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
