# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_19042407
_database_code_depnum_ccdc_archive 'CCDC 1966101'
loop_
_audit_author_name
_audit_author_address
'Wei Weichun'
;SYSU
China
;
_audit_update_record             
;
2019-11-16 deposited with the CCDC.	2020-01-26 downloaded from the CCDC.
;
_audit_creation_date             2019-06-10
_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         'C42 H28 N2 O2 S2'
_chemical_formula_sum            'C42 H28 N2 O2 S2'
_chemical_formula_weight         656.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
_chemical_oxdiff_usercomment     3PHPZ
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.2748(2)
_cell_length_b                   37.3539(6)
_cell_length_c                   11.7108(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.004(2)
_cell_angle_gamma                90
_cell_volume                     3177.95(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3532
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      72.7390
_cell_measurement_theta_min      3.5260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.849
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9760
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.961
_diffrn_reflns_theta_min         3.961
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5826
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -4.00   1.00    1.32    --  -36.27 -57.00 150.00   83
  2  ω   -122.00 -79.00   1.00    1.32    --  -36.27 -99.00 -60.00   43
  3  ω   -118.00 -90.00   1.00    1.32    --  -36.27 -57.00 150.00   28
  4  ω      5.00  82.00   1.00    1.32    --   36.27 -99.00   0.00   77
  5  ω     71.00 110.00   1.00    4.00    --  110.16-111.00-120.00   39
  6  ω     46.00 146.00   1.00    4.00    --  110.16 -61.00-180.00  100
  7  ω     86.00 168.00   1.00    4.00    --  110.16  45.00 -90.00   82
  8  ω    100.00 178.00   1.00    4.00    --  110.16 111.00 -90.00   78
  9  ω     69.00 176.00   1.00    4.00    --  110.16  30.00-120.00  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1080816000
_diffrn_orient_matrix_UB_12      0.0204985000
_diffrn_orient_matrix_UB_13      0.0887678000
_diffrn_orient_matrix_UB_21      0.1056838000
_diffrn_orient_matrix_UB_22      0.0344802000
_diffrn_orient_matrix_UB_23      -0.0268409000
_diffrn_orient_matrix_UB_31      -0.1487363000
_diffrn_orient_matrix_UB_32      0.0096169000
_diffrn_orient_matrix_UB_33      -0.0935200000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5249
_reflns_number_total             6110
_reflns_odcompleteness_completeness 98.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.064
_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)+(0.0774P)²+0.6792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1459
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00O(H00O), C00Q(H00Q), C00S(H00S), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C)
;
_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
S001 S 0.79660(8) 0.55542(2) 0.00239(4) 0.02612(15) Uani 1 1 d . . . . .
S002 S -0.29136(9) 0.81470(2) 0.34865(6) 0.04092(18) Uani 1 1 d . . . . .
O003 O 0.6850(2) 0.53635(4) -0.08361(14) 0.0321(4) Uani 1 1 d . . . . .
O004 O 0.9718(2) 0.56979(4) -0.02555(14) 0.0331(4) Uani 1 1 d . . . . .
N005 N -0.0043(3) 0.75777(5) 0.30600(16) 0.0286(4) Uani 1 1 d . . . . .
N006 N 0.9307(3) 0.45463(5) 0.39058(16) 0.0310(4) Uani 1 1 d . . . . .
C007 C 0.1102(3) 0.72959(6) 0.26449(19) 0.0264(4) Uani 1 1 d . . . . .
C008 C 0.8332(3) 0.52646(5) 0.12066(18) 0.0253(4) Uani 1 1 d . . . . .
C009 C 0.6602(3) 0.59098(6) 0.05109(18) 0.0259(4) Uani 1 1 d . . . . .
C00A C 0.3305(3) 0.67554(6) 0.17700(18) 0.0253(4) Uani 1 1 d . . . . .
C00B C 1.0859(3) 0.43264(6) 0.40422(19) 0.0310(5) Uani 1 1 d . . . . .
C00C C -0.1263(3) 0.74915(6) 0.39181(19) 0.0286(5) Uani 1 1 d . . . . .
C00D C 0.4454(3) 0.64675(6) 0.13075(18) 0.0250(4) Uani 1 1 d . . . . .
C00E C 0.8956(3) 0.47944(6) 0.30033(19) 0.0282(5) Uani 1 1 d . . . . .
C00F C 0.7438(3) 0.61841(6) 0.1165(2) 0.0293(5) Uani 1 1 d . . . . .
H00F H 0.8701 0.6181 0.1336 0.035 Uiso 1 1 calc R . . . .
C00G C 0.0622(3) 0.71412(6) 0.16045(19) 0.0294(5) Uani 1 1 d . . . . .
H00G H -0.0436 0.7217 0.1193 0.035 Uiso 1 1 calc R . . . .
C00H C 1.0024(3) 0.52675(6) 0.18037(19) 0.0276(4) Uani 1 1 d . . . . .
H00H H 1.0943 0.5424 0.1597 0.033 Uiso 1 1 calc R . . . .
C00I C 0.4722(3) 0.59162(6) 0.02302(19) 0.0289(5) Uani 1 1 d . . . . .
H00I H 0.4179 0.5735 -0.0216 0.035 Uiso 1 1 calc R . . . .
C00J C 0.6941(3) 0.50330(6) 0.14930(19) 0.0281(4) Uani 1 1 d . . . . .
H00J H 0.5804 0.5038 0.1091 0.034 Uiso 1 1 calc R . . . .
C00K C 0.7266(3) 0.47942(6) 0.23854(19) 0.0296(5) Uani 1 1 d . . . . .
H00K H 0.6354 0.4633 0.2573 0.035 Uiso 1 1 calc R . . . .
C00L C 0.3666(3) 0.61943(6) 0.06205(19) 0.0285(4) Uani 1 1 d . . . . .
H00L H 0.2411 0.6200 0.0424 0.034 Uiso 1 1 calc R . . . .
C00M C 1.0333(3) 0.50330(6) 0.27184(19) 0.0297(5) Uani 1 1 d . . . . .
H00M H 1.1454 0.5036 0.3138 0.036 Uiso 1 1 calc R . . . .
C00N C 0.0522(3) 0.79341(6) 0.2883(2) 0.0302(5) Uani 1 1 d . . . . .
C00O C 0.6366(3) 0.64604(6) 0.1554(2) 0.0286(5) Uani 1 1 d . . . . .
H00O H 0.6918 0.6644 0.1985 0.034 Uiso 1 1 calc R . . . .
C00P C 0.8916(4) 0.41950(6) 0.5467(2) 0.0343(5) Uani 1 1 d . . . . .
C00Q C 0.1705(3) 0.68731(6) 0.11634(18) 0.0281(4) Uani 1 1 d . . . . .
H00Q H 0.1364 0.6771 0.0460 0.034 Uiso 1 1 calc R . . . .
C00R C -0.2614(3) 0.77376(7) 0.4212(2) 0.0321(5) Uani 1 1 d . . . . .
C00S C 0.3774(3) 0.69152(6) 0.2824(2) 0.0307(5) Uani 1 1 d . . . . .
H00S H 0.4829 0.6841 0.3240 0.037 Uiso 1 1 calc R . . . .
C00T C 1.0644(4) 0.41032(6) 0.5004(2) 0.0335(5) Uani 1 1 d . . . . .
C00U C 0.8123(4) 0.44672(6) 0.47731(19) 0.0320(5) Uani 1 1 d . . . . .
C00V C 0.2690(3) 0.71839(6) 0.3261(2) 0.0317(5) Uani 1 1 d . . . . .
H00V H 0.3024 0.7289 0.3962 0.038 Uiso 1 1 calc R . . . .
C00W C 0.6454(4) 0.46241(7) 0.5005(2) 0.0354(5) Uani 1 1 d . . . . .
H00W H 0.5947 0.4805 0.4541 0.042 Uiso 1 1 calc R . . . .
C00X C 1.2352(4) 0.42944(6) 0.3362(2) 0.0341(5) Uani 1 1 d . . . . .
H00X H 1.2470 0.4440 0.2726 0.041 Uiso 1 1 calc R . . . .
C00Y C -0.1155(3) 0.71660(7) 0.4505(2) 0.0353(5) Uani 1 1 d . . . . .
H00Y H -0.0278 0.6998 0.4317 0.042 Uiso 1 1 calc R . . . .
C00Z C 0.7984(4) 0.40737(7) 0.6412(2) 0.0400(6) Uani 1 1 d . . . . .
H00Z H 0.8478 0.3892 0.6875 0.048 Uiso 1 1 calc R . . . .
C010 C -0.0635(3) 0.82218(7) 0.3130(2) 0.0330(5) Uani 1 1 d . . . . .
C011 C 1.3663(4) 0.40378(7) 0.3663(2) 0.0390(6) Uani 1 1 d . . . . .
H011 H 1.4672 0.4010 0.3216 0.047 Uiso 1 1 calc R . . . .
C012 C -0.3794(3) 0.76565(8) 0.5076(2) 0.0409(6) Uani 1 1 d . . . . .
H012 H -0.4682 0.7822 0.5269 0.049 Uiso 1 1 calc R . . . .
C013 C 1.2007(4) 0.38496(7) 0.5291(2) 0.0418(6) Uani 1 1 d . . . . .
H013 H 1.1901 0.3703 0.5925 0.050 Uiso 1 1 calc R . . . .
C014 C -0.0055(4) 0.85740(7) 0.2992(3) 0.0450(6) Uani 1 1 d . . . . .
H014 H -0.0804 0.8762 0.3204 0.054 Uiso 1 1 calc R . . . .
C015 C 0.6321(4) 0.42286(7) 0.6642(2) 0.0419(6) Uani 1 1 d . . . . .
H015 H 0.5695 0.4149 0.7266 0.050 Uiso 1 1 calc R . . . .
C016 C -0.2340(4) 0.70901(8) 0.5363(2) 0.0434(6) Uani 1 1 d . . . . .
H016 H -0.2244 0.6873 0.5748 0.052 Uiso 1 1 calc R . . . .
C017 C -0.3658(4) 0.73341(9) 0.5648(2) 0.0463(7) Uani 1 1 d . . . . .
H017 H -0.4452 0.7282 0.6222 0.056 Uiso 1 1 calc R . . . .
C018 C 1.3505(4) 0.38195(7) 0.4626(3) 0.0431(6) Uani 1 1 d . . . . .
H018 H 1.4420 0.3653 0.4818 0.052 Uiso 1 1 calc R . . . .
C019 C 0.5560(4) 0.45027(7) 0.5955(2) 0.0403(6) Uani 1 1 d . . . . .
H019 H 0.4446 0.4605 0.6133 0.048 Uiso 1 1 calc R . . . .
C01A C 0.2221(4) 0.80138(7) 0.2452(3) 0.0429(6) Uani 1 1 d . . . . .
H01A H 0.3021 0.7829 0.2284 0.051 Uiso 1 1 calc R . . . .
C01B C 0.1615(4) 0.86462(8) 0.2544(3) 0.0555(8) Uani 1 1 d . . . . .
H01B H 0.1980 0.8881 0.2428 0.067 Uiso 1 1 calc R . . . .
C01C C 0.2736(4) 0.83677(8) 0.2271(3) 0.0566(9) Uani 1 1 d . . . . .
H01C H 0.3859 0.8416 0.1959 0.068 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 O003 1.4472(18) . ?
S001 O004 1.4366(18) . ?
S001 C008 1.766(2) . ?
S001 C009 1.771(2) . ?
S002 C00R 1.758(3) . ?
S002 C010 1.753(3) . ?
N005 C007 1.442(3) . ?
N005 C00C 1.412(3) . ?
N005 C00N 1.412(3) . ?
N006 C00B 1.399(3) . ?
N006 C00E 1.419(3) . ?
N006 C00U 1.397(3) . ?
C007 C00G 1.377(3) . ?
C007 C00V 1.394(3) . ?
C008 C00H 1.383(3) . ?
C008 C00J 1.386(3) . ?
C009 C00F 1.399(3) . ?
C009 C00I 1.390(3) . ?
C00A C00D 1.482(3) . ?
C00A C00Q 1.402(3) . ?
C00A C00S 1.397(3) . ?
C00B C00T 1.417(3) . ?
C00B C00X 1.385(4) . ?
C00C C00R 1.402(3) . ?
C00C C00Y 1.397(3) . ?
C00D C00L 1.403(3) . ?
C00D C00O 1.406(3) . ?
C00E C00K 1.393(3) . ?
C00E C00M 1.394(3) . ?
C00F H00F 0.9300 . ?
C00F C00O 1.385(3) . ?
C00G H00G 0.9300 . ?
C00G C00Q 1.390(3) . ?
C00H H00H 0.9300 . ?
C00H C00M 1.393(3) . ?
C00I H00I 0.9300 . ?
C00I C00L 1.384(3) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.385(3) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00N C010 1.404(3) . ?
C00N C01A 1.392(4) . ?
C00O H00O 0.9300 . ?
C00P C00T 1.436(4) . ?
C00P C00U 1.406(3) . ?
C00P C00Z 1.403(3) . ?
C00Q H00Q 0.9300 . ?
C00R C012 1.394(3) . ?
C00S H00S 0.9300 . ?
C00S C00V 1.391(3) . ?
C00T C013 1.399(4) . ?
C00U C00W 1.388(4) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C019 1.393(3) . ?
C00X H00X 0.9300 . ?
C00X C011 1.385(4) . ?
C00Y H00Y 0.9300 . ?
C00Y C016 1.387(4) . ?
C00Z H00Z 0.9300 . ?
C00Z C015 1.380(4) . ?
C010 C014 1.394(4) . ?
C011 H011 0.9300 . ?
C011 C018 1.401(4) . ?
C012 H012 0.9300 . ?
C012 C017 1.379(4) . ?
C013 H013 0.9300 . ?
C013 C018 1.377(4) . ?
C014 H014 0.9300 . ?
C014 C01B 1.375(5) . ?
C015 H015 0.9300 . ?
C015 C019 1.398(4) . ?
C016 H016 0.9300 . ?
C016 C017 1.377(4) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01A C01C 1.393(4) . ?
C01B H01B 0.9300 . ?
C01B C01C 1.370(5) . ?
C01C H01C 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
O003 S001 C008 107.48(10) . . ?
O003 S001 C009 106.86(11) . . ?
O004 S001 O003 119.83(10) . . ?
O004 S001 C008 107.95(11) . . ?
O004 S001 C009 108.17(10) . . ?
C008 S001 C009 105.73(10) . . ?
C010 S002 C00R 99.14(11) . . ?
C00C N005 C007 117.96(19) . . ?
C00N N005 C007 117.49(18) . . ?
C00N N005 C00C 121.18(19) . . ?
C00B N006 C00E 125.5(2) . . ?
C00U N006 C00B 108.5(2) . . ?
C00U N006 C00E 125.9(2) . . ?
C00G C007 N005 118.7(2) . . ?
C00G C007 C00V 119.8(2) . . ?
C00V C007 N005 121.5(2) . . ?
C00H C008 S001 119.03(17) . . ?
C00H C008 C00J 121.6(2) . . ?
C00J C008 S001 119.32(18) . . ?
C00F C009 S001 119.38(17) . . ?
C00I C009 S001 119.86(18) . . ?
C00I C009 C00F 120.7(2) . . ?
C00Q C00A C00D 120.8(2) . . ?
C00S C00A C00D 121.1(2) . . ?
C00S C00A C00Q 118.1(2) . . ?
N006 C00B C00T 108.3(2) . . ?
C00X C00B N006 129.6(2) . . ?
C00X C00B C00T 121.9(2) . . ?
C00R C00C N005 120.0(2) . . ?
C00Y C00C N005 121.8(2) . . ?
C00Y C00C C00R 118.1(2) . . ?
C00L C00D C00A 121.0(2) . . ?
C00L C00D C00O 118.3(2) . . ?
C00O C00D C00A 120.6(2) . . ?
C00K C00E N006 120.4(2) . . ?
C00K C00E C00M 120.1(2) . . ?
C00M C00E N006 119.5(2) . . ?
C009 C00F H00F 120.4 . . ?
C00O C00F C009 119.3(2) . . ?
C00O C00F H00F 120.4 . . ?
C007 C00G H00G 119.7 . . ?
C007 C00G C00Q 120.6(2) . . ?
C00Q C00G H00G 119.7 . . ?
C008 C00H H00H 120.4 . . ?
C008 C00H C00M 119.2(2) . . ?
C00M C00H H00H 120.4 . . ?
C009 C00I H00I 120.3 . . ?
C00L C00I C009 119.4(2) . . ?
C00L C00I H00I 120.3 . . ?
C008 C00J H00J 120.4 . . ?
C00K C00J C008 119.1(2) . . ?
C00K C00J H00J 120.4 . . ?
C00E C00K H00K 119.9 . . ?
C00J C00K C00E 120.2(2) . . ?
C00J C00K H00K 119.9 . . ?
C00D C00L H00L 119.4 . . ?
C00I C00L C00D 121.2(2) . . ?
C00I C00L H00L 119.4 . . ?
C00E C00M H00M 120.1 . . ?
C00H C00M C00E 119.8(2) . . ?
C00H C00M H00M 120.1 . . ?
C010 C00N N005 120.6(2) . . ?
C01A C00N N005 121.7(2) . . ?
C01A C00N C010 117.7(2) . . ?
C00D C00O H00O 119.5 . . ?
C00F C00O C00D 121.0(2) . . ?
C00F C00O H00O 119.5 . . ?
C00U C00P C00T 107.2(2) . . ?
C00Z C00P C00T 133.6(2) . . ?
C00Z C00P C00U 119.2(3) . . ?
C00A C00Q H00Q 119.7 . . ?
C00G C00Q C00A 120.6(2) . . ?
C00G C00Q H00Q 119.7 . . ?
C00C C00R S002 121.49(18) . . ?
C012 C00R S002 118.3(2) . . ?
C012 C00R C00C 120.2(2) . . ?
C00A C00S H00S 119.4 . . ?
C00V C00S C00A 121.1(2) . . ?
C00V C00S H00S 119.4 . . ?
C00B C00T C00P 107.1(2) . . ?
C013 C00T C00B 118.9(2) . . ?
C013 C00T C00P 134.0(2) . . ?
N006 C00U C00P 108.9(2) . . ?
C00W C00U N006 129.2(2) . . ?
C00W C00U C00P 121.9(2) . . ?
C007 C00V H00V 120.1 . . ?
C00S C00V C007 119.8(2) . . ?
C00S C00V H00V 120.1 . . ?
C00U C00W H00W 121.0 . . ?
C00U C00W C019 117.9(2) . . ?
C019 C00W H00W 121.0 . . ?
C00B C00X H00X 121.2 . . ?
C011 C00X C00B 117.6(2) . . ?
C011 C00X H00X 121.2 . . ?
C00C C00Y H00Y 119.6 . . ?
C016 C00Y C00C 120.9(3) . . ?
C016 C00Y H00Y 119.6 . . ?
C00P C00Z H00Z 120.5 . . ?
C015 C00Z C00P 118.9(2) . . ?
C015 C00Z H00Z 120.5 . . ?
C00N C010 S002 120.7(2) . . ?
C014 C010 S002 118.3(2) . . ?
C014 C010 C00N 120.7(3) . . ?
C00X C011 H011 119.2 . . ?
C00X C011 C018 121.6(3) . . ?
C018 C011 H011 119.2 . . ?
C00R C012 H012 119.6 . . ?
C017 C012 C00R 120.7(3) . . ?
C017 C012 H012 119.6 . . ?
C00T C013 H013 120.3 . . ?
C018 C013 C00T 119.4(2) . . ?
C018 C013 H013 120.3 . . ?
C010 C014 H014 119.7 . . ?
C01B C014 C010 120.5(3) . . ?
C01B C014 H014 119.7 . . ?
C00Z C015 H015 119.4 . . ?
C00Z C015 C019 121.3(2) . . ?
C019 C015 H015 119.4 . . ?
C00Y C016 H016 119.8 . . ?
C017 C016 C00Y 120.5(3) . . ?
C017 C016 H016 119.8 . . ?
C012 C017 H017 120.2 . . ?
C016 C017 C012 119.6(2) . . ?
C016 C017 H017 120.2 . . ?
C011 C018 H018 119.7 . . ?
C013 C018 C011 120.5(2) . . ?
C013 C018 H018 119.7 . . ?
C00W C019 C015 120.7(3) . . ?
C00W C019 H019 119.7 . . ?
C015 C019 H019 119.7 . . ?
C00N C01A H01A 119.7 . . ?
C00N C01A C01C 120.6(3) . . ?
C01C C01A H01A 119.7 . . ?
C014 C01B H01B 120.4 . . ?
C01C C01B C014 119.3(3) . . ?
C01C C01B H01B 120.4 . . ?
C01A C01C H01C 119.4 . . ?
C01B C01C C01A 121.1(3) . . ?
C01B C01C H01C 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C008 C00H C00M -178.36(17) . . . . ?
S001 C008 C00J C00K 176.83(17) . . . . ?
S001 C009 C00F C00O -179.39(17) . . . . ?
S001 C009 C00I C00L 179.63(16) . . . . ?
S002 C00R C012 C017 177.9(2) . . . . ?
S002 C010 C014 C01B -169.9(2) . . . . ?
O003 S001 C008 C00H 142.50(17) . . . . ?
O003 S001 C008 C00J -35.6(2) . . . . ?
O003 S001 C009 C00F -166.51(17) . . . . ?
O003 S001 C009 C00I 12.7(2) . . . . ?
O004 S001 C008 C00H 11.9(2) . . . . ?
O004 S001 C008 C00J -166.19(17) . . . . ?
O004 S001 C009 C00F -36.2(2) . . . . ?
O004 S001 C009 C00I 143.02(18) . . . . ?
N005 C007 C00G C00Q 178.9(2) . . . . ?
N005 C007 C00V C00S -179.0(2) . . . . ?
N005 C00C C00R S002 3.2(3) . . . . ?
N005 C00C C00R C012 -178.6(2) . . . . ?
N005 C00C C00Y C016 178.5(2) . . . . ?
N005 C00N C010 S002 -8.3(3) . . . . ?
N005 C00N C010 C014 177.9(2) . . . . ?
N005 C00N C01A C01C 179.1(3) . . . . ?
N006 C00B C00T C00P -0.6(3) . . . . ?
N006 C00B C00T C013 177.9(2) . . . . ?
N006 C00B C00X C011 -176.3(2) . . . . ?
N006 C00E C00K C00J -179.0(2) . . . . ?
N006 C00E C00M C00H 177.4(2) . . . . ?
N006 C00U C00W C019 -177.9(2) . . . . ?
C007 N005 C00C C00R -169.3(2) . . . . ?
C007 N005 C00C C00Y 11.5(3) . . . . ?
C007 N005 C00N C010 171.8(2) . . . . ?
C007 N005 C00N C01A -7.6(3) . . . . ?
C007 C00G C00Q C00A 0.0(4) . . . . ?
C008 S001 C009 C00F 79.20(19) . . . . ?
C008 S001 C009 C00I -101.55(19) . . . . ?
C008 C00H C00M C00E 1.4(3) . . . . ?
C008 C00J C00K C00E 1.7(3) . . . . ?
C009 S001 C008 C00H -103.64(19) . . . . ?
C009 S001 C008 C00J 78.23(19) . . . . ?
C009 C00F C00O C00D 0.4(3) . . . . ?
C009 C00I C00L C00D -0.9(3) . . . . ?
C00A C00D C00L C00I -177.0(2) . . . . ?
C00A C00D C00O C00F 177.3(2) . . . . ?
C00A C00S C00V C007 0.3(4) . . . . ?
C00B N006 C00E C00K 129.9(2) . . . . ?
C00B N006 C00E C00M -48.5(3) . . . . ?
C00B N006 C00U C00P -0.1(3) . . . . ?
C00B N006 C00U C00W 177.7(2) . . . . ?
C00B C00T C013 C018 -0.9(4) . . . . ?
C00B C00X C011 C018 -0.6(4) . . . . ?
C00C N005 C007 C00G 102.6(2) . . . . ?
C00C N005 C007 C00V -78.8(3) . . . . ?
C00C N005 C00N C010 -29.3(3) . . . . ?
C00C N005 C00N C01A 151.2(2) . . . . ?
C00C C00R C012 C017 -0.4(4) . . . . ?
C00C C00Y C016 C017 0.5(4) . . . . ?
C00D C00A C00Q C00G 179.5(2) . . . . ?
C00D C00A C00S C00V -179.6(2) . . . . ?
C00E N006 C00B C00T -176.5(2) . . . . ?
C00E N006 C00B C00X -0.7(4) . . . . ?
C00E N006 C00U C00P 176.9(2) . . . . ?
C00E N006 C00U C00W -5.3(4) . . . . ?
C00F C009 C00I C00L -1.1(3) . . . . ?
C00G C007 C00V C00S -0.4(4) . . . . ?
C00H C008 C00J C00K -1.3(3) . . . . ?
C00I C009 C00F C00O 1.4(3) . . . . ?
C00J C008 C00H C00M -0.3(3) . . . . ?
C00K C00E C00M C00H -1.0(3) . . . . ?
C00L C00D C00O C00F -2.3(3) . . . . ?
C00M C00E C00K C00J -0.6(3) . . . . ?
C00N N005 C007 C00G -97.9(3) . . . . ?
C00N N005 C007 C00V 80.8(3) . . . . ?
C00N N005 C00C C00R 32.0(3) . . . . ?
C00N N005 C00C C00Y -147.2(2) . . . . ?
C00N C010 C014 C01B 4.0(4) . . . . ?
C00N C01A C01C C01B 2.1(5) . . . . ?
C00O C00D C00L C00I 2.6(3) . . . . ?
C00P C00T C013 C018 177.2(3) . . . . ?
C00P C00U C00W C019 -0.3(4) . . . . ?
C00P C00Z C015 C019 -0.1(4) . . . . ?
C00Q C00A C00D C00L -31.2(3) . . . . ?
C00Q C00A C00D C00O 149.3(2) . . . . ?
C00Q C00A C00S C00V -0.1(3) . . . . ?
C00R S002 C010 C00N 33.5(2) . . . . ?
C00R S002 C010 C014 -152.6(2) . . . . ?
C00R C00C C00Y C016 -0.7(4) . . . . ?
C00R C012 C017 C016 0.1(4) . . . . ?
C00S C00A C00D C00L 148.3(2) . . . . ?
C00S C00A C00D C00O -31.2(3) . . . . ?
C00S C00A C00Q C00G 0.0(3) . . . . ?
C00T C00B C00X C011 -0.9(4) . . . . ?
C00T C00P C00U N006 -0.2(3) . . . . ?
C00T C00P C00U C00W -178.3(2) . . . . ?
C00T C00P C00Z C015 178.3(3) . . . . ?
C00T C013 C018 C011 -0.6(4) . . . . ?
C00U N006 C00B C00T 0.5(3) . . . . ?
C00U N006 C00B C00X 176.3(2) . . . . ?
C00U N006 C00E C00K -46.6(3) . . . . ?
C00U N006 C00E C00M 135.0(2) . . . . ?
C00U C00P C00T C00B 0.5(3) . . . . ?
C00U C00P C00T C013 -177.7(3) . . . . ?
C00U C00P C00Z C015 -0.8(4) . . . . ?
C00U C00W C019 C015 -0.6(4) . . . . ?
C00V C007 C00G C00Q 0.2(3) . . . . ?
C00X C00B C00T C00P -176.8(2) . . . . ?
C00X C00B C00T C013 1.7(4) . . . . ?
C00X C011 C018 C013 1.4(4) . . . . ?
C00Y C00C C00R S002 -177.55(18) . . . . ?
C00Y C00C C00R C012 0.6(3) . . . . ?
C00Y C016 C017 C012 -0.2(4) . . . . ?
C00Z C00P C00T C00B -178.6(3) . . . . ?
C00Z C00P C00T C013 3.2(5) . . . . ?
C00Z C00P C00U N006 179.1(2) . . . . ?
C00Z C00P C00U C00W 1.0(4) . . . . ?
C00Z C015 C019 C00W 0.9(4) . . . . ?
C010 S002 C00R C00C -31.1(2) . . . . ?
C010 S002 C00R C012 150.7(2) . . . . ?
C010 C00N C01A C01C -0.3(4) . . . . ?
C010 C014 C01B C01C -2.2(5) . . . . ?
C014 C01B C01C C01A -0.8(6) . . . . ?
C01A C00N C010 S002 171.2(2) . . . . ?
C01A C00N C010 C014 -2.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.435
_oxdiff_exptl_absorpt_empirical_full_min 0.836
####################################################################### 
# 
# 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_18122508
_database_code_depnum_ccdc_archive 'CCDC 1966103'
loop_
_audit_author_name
_audit_author_address
'Wei Weichun'
;SYSU
China
;
_audit_update_record             
;
2019-11-16 deposited with the CCDC.	2020-01-26 downloaded from the CCDC.
;
_audit_creation_date             2018-12-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H32 N2 O2 S2'
_chemical_formula_sum            'C48 H32 N2 O2 S2'
_chemical_formula_weight         732.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S'
_chemical_oxdiff_usercomment     pzsph3cz
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.9760(2)
_cell_length_b                   12.8803(2)
_cell_length_c                   13.15260(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.5990(10)
_cell_angle_gamma                90
_cell_volume                     3646.91(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8836
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.6460
_cell_measurement_theta_min      3.9670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.670
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14103
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.757
_diffrn_reflns_theta_min         4.000
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  25.00   1.00    2.00    --  -41.14  38.00 150.00   91
  2  ω   -100.00 -25.00   1.00    2.00    --  -41.14 -77.00-120.00   75
  3  ω   -109.00 -17.00   1.00    2.00    --  -41.14 -38.00 -30.00   92
  4  ω     36.00 130.00   1.00   10.00    --  109.40 -45.00 -30.00   94
  5  ω     95.00 141.00   1.00   10.00    --  109.40 125.00-120.00   46
  6  ω     94.00 152.00   1.00   10.00    --  109.40 125.00  90.00   58
  7  ω     79.00 105.00   1.00   10.00    --  109.40-125.00  90.00   26
  8  ω     38.00 121.00   1.00   10.00    --  109.40 -30.00-180.00   83
  9  ω    122.00 176.00   1.00   10.00    --  109.40  45.00   0.00   54
 10  ω     95.00 160.00   1.00   10.00    --  109.40  45.00  60.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0196781000
_diffrn_orient_matrix_UB_12      -0.0677829000
_diffrn_orient_matrix_UB_13      0.0976226000
_diffrn_orient_matrix_UB_21      0.0400784000
_diffrn_orient_matrix_UB_22      -0.0672480000
_diffrn_orient_matrix_UB_23      -0.0577985000
_diffrn_orient_matrix_UB_31      0.0559140000
_diffrn_orient_matrix_UB_32      0.0720064000
_diffrn_orient_matrix_UB_33      0.0379032000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6390
_reflns_number_total             7263
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.46
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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         0.790
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0665
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1272P)²+0.2946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1850
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00C(H00C), C00D(H00D), C00I(H00I), C00K(H00K),
 C00M(H00M), C00N(H00N), C00O(H00O), C00R(H00R), C00S(H00S), C00U(H00U),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), 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), C01I(H01I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.19901(2) 0.39995(4) 0.03195(3) 0.02457(16) Uani 1 1 d . . . . .
S002 S 0.11328(2) 0.93316(5) 0.25445(4) 0.03347(17) Uani 1 1 d . . . . .
O003 O 0.15396(7) 0.31798(12) 0.02910(12) 0.0330(3) Uani 1 1 d . . . . .
O004 O 0.23095(7) 0.41109(14) -0.05304(11) 0.0345(3) Uani 1 1 d . . . . .
N005 N 0.06226(8) 0.78852(13) 0.08208(12) 0.0262(3) Uani 1 1 d . . . . .
N006 N 0.64786(8) 0.31699(16) 1.00855(13) 0.0310(4) Uani 1 1 d . . . . .
C007 C 0.09722(8) 0.70018(15) 0.07353(13) 0.0223(4) Uani 1 1 d . . . . .
C008 C 0.16240(8) 0.51771(15) 0.04899(13) 0.0234(4) Uani 1 1 d . . . . .
C009 C 0.17711(8) 0.60964(16) 0.00428(13) 0.0244(4) Uani 1 1 d . . . . .
H009 H 0.2087 0.6106 -0.0334 0.029 Uiso 1 1 calc R . . . .
C00A C 0.14482(9) 0.70000(15) 0.01569(14) 0.0243(4) Uani 1 1 d . . . . .
H00A H 0.1546 0.7611 -0.0151 0.029 Uiso 1 1 calc R . . . .
C00B C 0.08005(9) 0.88741(15) 0.04749(15) 0.0251(4) Uani 1 1 d . . . . .
C00C C 0.08524(9) 0.60682(16) 0.12251(15) 0.0266(4) Uani 1 1 d . . . . .
H00C H 0.0554 0.6057 0.1637 0.032 Uiso 1 1 calc R . . . .
C00D C 0.11727(9) 0.51764(16) 0.10978(15) 0.0271(4) Uani 1 1 d . . . . .
H00D H 0.1087 0.4566 0.1421 0.033 Uiso 1 1 calc R . . . .
C00E C 0.02566(9) 0.79345(16) 0.16056(14) 0.0269(4) Uani 1 1 d . . . . .
C00F C 0.10628(9) 0.96074(17) 0.12069(15) 0.0280(4) Uani 1 1 d . . . . .
C00G C 0.68612(9) 0.23242(18) 1.04312(15) 0.0296(4) Uani 1 1 d . . . . .
C00H C 0.72267(9) 0.25631(18) 1.14094(15) 0.0298(4) Uani 1 1 d . . . . .
C00I C 0.07029(10) 0.91118(17) -0.05794(15) 0.0295(4) Uani 1 1 d . . . . .
H00I H 0.0504 0.8639 -0.1069 0.035 Uiso 1 1 calc R . . . .
C00J C 0.25493(9) 0.38312(16) 0.14769(15) 0.0264(4) Uani 1 1 d . . . . .
C00K C 0.12679(10) 1.05528(17) 0.08890(18) 0.0333(4) Uani 1 1 d . . . . .
H00K H 0.1452 1.1038 0.1379 0.040 Uiso 1 1 calc R . . . .
C00L C 0.65956(10) 0.39496(18) 1.08382(16) 0.0315(4) Uani 1 1 d . . . . .
C00M C 0.11970(10) 1.07682(17) -0.01618(19) 0.0343(4) Uani 1 1 d . . . . .
H00M H 0.1346 1.1389 -0.0377 0.041 Uiso 1 1 calc R . . . .
C00N C -0.02868(9) 0.73620(17) 0.15146(17) 0.0318(4) Uani 1 1 d . . . . .
H00N H -0.0436 0.6983 0.0914 0.038 Uiso 1 1 calc R . . . .
C00O C 0.24263(10) 0.31574(17) 0.22368(16) 0.0311(4) Uani 1 1 d . . . . .
H00O H 0.2056 0.2787 0.2133 0.037 Uiso 1 1 calc R . . . .
C00P C 0.04587(9) 0.85663(17) 0.24708(15) 0.0295(4) Uani 1 1 d . . . . .
C00Q C 0.34195(9) 0.36045(17) 0.33219(16) 0.0300(4) Uani 1 1 d . . . . .
C00R C 0.09035(10) 1.00554(17) -0.08933(16) 0.0322(4) Uani 1 1 d . . . . .
H00R H 0.0842 1.0214 -0.1596 0.039 Uiso 1 1 calc R . . . .
C00S C -0.06084(11) 0.7357(2) 0.23249(19) 0.0393(5) Uani 1 1 d . . . . .
H00S H -0.0966 0.6959 0.2277 0.047 Uiso 1 1 calc R . . . .
C00T C 0.60527(10) 0.32322(18) 0.91207(16) 0.0314(4) Uani 1 1 d . . . . .
C00U C 0.76470(10) 0.1832(2) 1.19340(16) 0.0361(5) Uani 1 1 d . . . . .
H00U H 0.7896 0.1987 1.2575 0.043 Uiso 1 1 calc R . . . .
C00V C 0.47575(10) 0.3355(2) 0.62048(16) 0.0349(5) Uani 1 1 d . . . . .
C00W C 0.70586(9) 0.35945(19) 1.16678(15) 0.0311(4) Uani 1 1 d . . . . .
C00X C 0.28635(10) 0.30443(18) 0.31524(16) 0.0324(4) Uani 1 1 d . . . . .
H00X H 0.2785 0.2589 0.3660 0.039 Uiso 1 1 calc R . . . .
C00Y C 0.62395(10) 0.29531(19) 0.82094(16) 0.0338(5) Uani 1 1 d . . . . .
H00Y H 0.6647 0.2745 0.8230 0.041 Uiso 1 1 calc R . . . .
C00Z C 0.63402(10) 0.49405(19) 1.08356(18) 0.0362(5) Uani 1 1 d . . . . .
H00Z H 0.6037 0.5172 1.0284 0.043 Uiso 1 1 calc R . . . .
C010 C 0.58177(10) 0.2985(2) 0.72663(16) 0.0359(5) Uani 1 1 d . . . . .
H010 H 0.5945 0.2781 0.6664 0.043 Uiso 1 1 calc R . . . .
C011 C 0.30948(10) 0.43999(18) 0.16264(17) 0.0332(4) Uani 1 1 d . . . . .
H011 H 0.3171 0.4852 0.1115 0.040 Uiso 1 1 calc R . . . .
C012 C 0.38833(10) 0.34949(18) 0.43096(17) 0.0329(4) Uani 1 1 d . . . . .
C013 C 0.52110(10) 0.3317(2) 0.72085(17) 0.0350(5) Uani 1 1 d . . . . .
C014 C 0.72638(10) 0.4246(2) 1.25238(17) 0.0376(5) Uani 1 1 d . . . . .
H014 H 0.7567 0.4022 1.3078 0.045 Uiso 1 1 calc R . . . .
C015 C -0.03929(11) 0.7949(2) 0.32027(18) 0.0397(5) Uani 1 1 d . . . . .
H015 H -0.0598 0.7923 0.3755 0.048 Uiso 1 1 calc R . . . .
C016 C 0.76832(11) 0.0867(2) 1.14750(18) 0.0398(5) Uani 1 1 d . . . . .
H016 H 0.7957 0.0368 1.1814 0.048 Uiso 1 1 calc R . . . .
C017 C 0.35271(10) 0.4288(2) 0.25473(18) 0.0357(5) Uani 1 1 d . . . . .
H017 H 0.3893 0.4671 0.2652 0.043 Uiso 1 1 calc R . . . .
C018 C 0.01236(11) 0.8578(2) 0.32690(16) 0.0364(5) Uani 1 1 d . . . . .
H018 H 0.0248 0.9007 0.3842 0.044 Uiso 1 1 calc R . . . .
C019 C 0.50374(10) 0.3630(2) 0.81295(18) 0.0420(6) Uani 1 1 d . . . . .
H019 H 0.4639 0.3884 0.8105 0.050 Uiso 1 1 calc R . . . .
C01A C 0.68939(10) 0.13496(19) 0.99746(16) 0.0350(5) Uani 1 1 d . . . . .
H01A H 0.6643 0.1188 0.9337 0.042 Uiso 1 1 calc R . . . .
C01B C 0.70091(11) 0.5221(2) 1.25297(19) 0.0441(6) Uani 1 1 d . . . . .
H01B H 0.7138 0.5656 1.3096 0.053 Uiso 1 1 calc R . . . .
C01C C 0.49408(10) 0.3638(2) 0.52864(18) 0.0402(5) Uani 1 1 d . . . . .
H01C H 0.5357 0.3781 0.5297 0.048 Uiso 1 1 calc R . . . .
C01D C 0.45119(11) 0.3707(2) 0.43572(18) 0.0404(5) Uani 1 1 d . . . . .
H01D H 0.4645 0.3898 0.3756 0.048 Uiso 1 1 calc R . . . .
C01E C 0.37024(10) 0.3181(2) 0.52253(18) 0.0400(5) Uani 1 1 d . . . . .
H01E H 0.3289 0.3016 0.5211 0.048 Uiso 1 1 calc R . . . .
C01F C 0.41318(11) 0.3112(2) 0.61535(17) 0.0413(5) Uani 1 1 d . . . . .
H01F H 0.4001 0.2901 0.6751 0.050 Uiso 1 1 calc R . . . .
C01G C 0.73073(12) 0.0641(2) 1.04984(18) 0.0390(5) Uani 1 1 d . . . . .
H01G H 0.7341 -0.0007 1.0201 0.047 Uiso 1 1 calc R . . . .
C01H C 0.54478(10) 0.3570(2) 0.90777(17) 0.0394(5) Uani 1 1 d . . . . .
H01H H 0.5318 0.3755 0.9684 0.047 Uiso 1 1 calc R . . . .
C01I C 0.65560(11) 0.5564(2) 1.1686(2) 0.0418(5) Uani 1 1 d . . . . .
H01I H 0.6396 0.6231 1.1701 0.050 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 O003 1.4425(16) . ?
S001 O004 1.4416(15) . ?
S001 C008 1.752(2) . ?
S001 C00J 1.767(2) . ?
S002 C00F 1.7708(19) . ?
S002 C00P 1.766(2) . ?
N005 C007 1.390(2) . ?
N005 C00B 1.433(2) . ?
N005 C00E 1.432(2) . ?
N006 C00G 1.395(3) . ?
N006 C00L 1.397(3) . ?
N006 C00T 1.420(3) . ?
C007 C00A 1.412(2) . ?
C007 C00C 1.414(3) . ?
C008 C009 1.389(3) . ?
C008 C00D 1.393(3) . ?
C009 H009 0.9300 . ?
C009 C00A 1.387(3) . ?
C00A H00A 0.9300 . ?
C00B C00F 1.389(3) . ?
C00B C00I 1.394(3) . ?
C00C H00C 0.9300 . ?
C00C C00D 1.375(3) . ?
C00D H00D 0.9300 . ?
C00E C00N 1.388(3) . ?
C00E C00P 1.397(3) . ?
C00F C00K 1.392(3) . ?
C00G C00H 1.407(3) . ?
C00G C01A 1.400(3) . ?
C00H C00U 1.400(3) . ?
C00H C00W 1.438(3) . ?
C00I H00I 0.9300 . ?
C00I C00R 1.384(3) . ?
C00J C00O 1.391(3) . ?
C00J C011 1.385(3) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.387(3) . ?
C00L C00W 1.410(3) . ?
C00L C00Z 1.394(3) . ?
C00M H00M 0.9300 . ?
C00M C00R 1.391(3) . ?
C00N H00N 0.9300 . ?
C00N C00S 1.392(3) . ?
C00O H00O 0.9300 . ?
C00O C00X 1.389(3) . ?
C00P C018 1.398(3) . ?
C00Q C00X 1.398(3) . ?
C00Q C012 1.488(3) . ?
C00Q C017 1.402(3) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C015 1.385(4) . ?
C00T C00Y 1.390(3) . ?
C00T C01H 1.389(3) . ?
C00U H00U 0.9300 . ?
C00U C016 1.391(4) . ?
C00V C013 1.486(3) . ?
C00V C01C 1.396(3) . ?
C00V C01F 1.398(3) . ?
C00W C014 1.404(3) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.392(3) . ?
C00Z H00Z 0.9300 . ?
C00Z C01I 1.381(4) . ?
C010 H010 0.9300 . ?
C010 C013 1.388(3) . ?
C011 H011 0.9300 . ?
C011 C017 1.389(3) . ?
C012 C01D 1.397(3) . ?
C012 C01E 1.402(3) . ?
C013 C019 1.400(3) . ?
C014 H014 0.9300 . ?
C014 C01B 1.375(4) . ?
C015 H015 0.9300 . ?
C015 C018 1.383(4) . ?
C016 H016 0.9300 . ?
C016 C01G 1.411(3) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01H 1.387(3) . ?
C01A H01A 0.9300 . ?
C01A C01G 1.372(3) . ?
C01B H01B 0.9300 . ?
C01B C01I 1.405(4) . ?
C01C H01C 0.9300 . ?
C01C C01D 1.388(3) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01E C01F 1.388(3) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01I H01I 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
O003 S001 C008 107.85(9) . . ?
O003 S001 C00J 106.70(9) . . ?
O004 S001 O003 119.42(10) . . ?
O004 S001 C008 108.70(9) . . ?
O004 S001 C00J 108.51(9) . . ?
C008 S001 C00J 104.69(9) . . ?
C00P S002 C00F 98.81(9) . . ?
C007 N005 C00B 120.76(15) . . ?
C007 N005 C00E 119.62(16) . . ?
C00E N005 C00B 114.71(16) . . ?
C00G N006 C00L 108.50(18) . . ?
C00G N006 C00T 125.54(19) . . ?
C00L N006 C00T 125.94(19) . . ?
N005 C007 C00A 121.75(17) . . ?
N005 C007 C00C 120.20(16) . . ?
C00A C007 C00C 118.05(17) . . ?
C009 C008 S001 122.13(14) . . ?
C009 C008 C00D 119.78(17) . . ?
C00D C008 S001 118.09(14) . . ?
C008 C009 H009 119.9 . . ?
C00A C009 C008 120.13(16) . . ?
C00A C009 H009 119.9 . . ?
C007 C00A H00A 119.7 . . ?
C009 C00A C007 120.69(17) . . ?
C009 C00A H00A 119.7 . . ?
C00F C00B N005 119.09(17) . . ?
C00F C00B C00I 119.98(19) . . ?
C00I C00B N005 120.92(18) . . ?
C007 C00C H00C 119.7 . . ?
C00D C00C C007 120.56(17) . . ?
C00D C00C H00C 119.7 . . ?
C008 C00D H00D 119.7 . . ?
C00C C00D C008 120.68(18) . . ?
C00C C00D H00D 119.7 . . ?
C00N C00E N005 120.83(18) . . ?
C00N C00E C00P 120.45(18) . . ?
C00P C00E N005 118.72(18) . . ?
C00B C00F S002 119.56(16) . . ?
C00B C00F C00K 120.08(18) . . ?
C00K C00F S002 120.36(16) . . ?
N006 C00G C00H 108.85(19) . . ?
N006 C00G C01A 129.8(2) . . ?
C01A C00G C00H 121.3(2) . . ?
C00G C00H C00W 106.96(19) . . ?
C00U C00H C00G 120.1(2) . . ?
C00U C00H C00W 132.9(2) . . ?
C00B C00I H00I 120.2 . . ?
C00R C00I C00B 119.68(19) . . ?
C00R C00I H00I 120.2 . . ?
C00O C00J S001 119.58(16) . . ?
C011 C00J S001 119.32(16) . . ?
C011 C00J C00O 121.06(19) . . ?
C00F C00K H00K 120.1 . . ?
C00M C00K C00F 119.7(2) . . ?
C00M C00K H00K 120.1 . . ?
N006 C00L C00W 108.4(2) . . ?
C00Z C00L N006 129.8(2) . . ?
C00Z C00L C00W 121.8(2) . . ?
C00K C00M H00M 120.0 . . ?
C00K C00M C00R 120.0(2) . . ?
C00R C00M H00M 120.0 . . ?
C00E C00N H00N 120.1 . . ?
C00E C00N C00S 119.8(2) . . ?
C00S C00N H00N 120.1 . . ?
C00J C00O H00O 120.4 . . ?
C00X C00O C00J 119.21(19) . . ?
C00X C00O H00O 120.4 . . ?
C00E C00P S002 119.71(15) . . ?
C00E C00P C018 119.3(2) . . ?
C018 C00P S002 121.02(18) . . ?
C00X C00Q C012 120.91(19) . . ?
C00X C00Q C017 118.55(19) . . ?
C017 C00Q C012 120.5(2) . . ?
C00I C00R C00M 120.29(19) . . ?
C00I C00R H00R 119.9 . . ?
C00M C00R H00R 119.9 . . ?
C00N C00S H00S 120.2 . . ?
C015 C00S C00N 119.6(2) . . ?
C015 C00S H00S 120.2 . . ?
C00Y C00T N006 120.01(19) . . ?
C01H C00T N006 120.52(19) . . ?
C01H C00T C00Y 119.5(2) . . ?
C00H C00U H00U 120.8 . . ?
C016 C00U C00H 118.5(2) . . ?
C016 C00U H00U 120.8 . . ?
C01C C00V C013 121.2(2) . . ?
C01C C00V C01F 117.9(2) . . ?
C01F C00V C013 120.8(2) . . ?
C00L C00W C00H 107.25(19) . . ?
C014 C00W C00H 133.3(2) . . ?
C014 C00W C00L 119.5(2) . . ?
C00O C00X C00Q 120.95(19) . . ?
C00O C00X H00X 119.5 . . ?
C00Q C00X H00X 119.5 . . ?
C00T C00Y H00Y 119.9 . . ?
C00T C00Y C010 120.10(19) . . ?
C010 C00Y H00Y 119.9 . . ?
C00L C00Z H00Z 121.4 . . ?
C01I C00Z C00L 117.2(2) . . ?
C01I C00Z H00Z 121.4 . . ?
C00Y C010 H010 119.4 . . ?
C013 C010 C00Y 121.23(19) . . ?
C013 C010 H010 119.4 . . ?
C00J C011 H011 120.3 . . ?
C00J C011 C017 119.32(19) . . ?
C017 C011 H011 120.3 . . ?
C01D C012 C00Q 121.2(2) . . ?
C01D C012 C01E 117.8(2) . . ?
C01E C012 C00Q 121.0(2) . . ?
C010 C013 C00V 121.60(19) . . ?
C010 C013 C019 117.8(2) . . ?
C019 C013 C00V 120.55(19) . . ?
C00W C014 H014 120.5 . . ?
C01B C014 C00W 119.0(2) . . ?
C01B C014 H014 120.5 . . ?
C00S C015 H015 119.5 . . ?
C018 C015 C00S 120.91(19) . . ?
C018 C015 H015 119.5 . . ?
C00U C016 H016 119.8 . . ?
C00U C016 C01G 120.4(2) . . ?
C01G C016 H016 119.8 . . ?
C00Q C017 H017 119.5 . . ?
C011 C017 C00Q 120.9(2) . . ?
C011 C017 H017 119.5 . . ?
C00P C018 H018 120.1 . . ?
C015 C018 C00P 119.7(2) . . ?
C015 C018 H018 120.1 . . ?
C013 C019 H019 119.3 . . ?
C01H C019 C013 121.4(2) . . ?
C01H C019 H019 119.3 . . ?
C00G C01A H01A 121.1 . . ?
C01G C01A C00G 117.9(2) . . ?
C01G C01A H01A 121.1 . . ?
C014 C01B H01B 119.7 . . ?
C014 C01B C01I 120.5(2) . . ?
C01I C01B H01B 119.7 . . ?
C00V C01C H01C 119.5 . . ?
C01D C01C C00V 121.0(2) . . ?
C01D C01C H01C 119.5 . . ?
C012 C01D H01D 119.4 . . ?
C01C C01D C012 121.1(2) . . ?
C01C C01D H01D 119.4 . . ?
C012 C01E H01E 119.5 . . ?
C01F C01E C012 120.9(2) . . ?
C01F C01E H01E 119.5 . . ?
C00V C01F H01F 119.5 . . ?
C01E C01F C00V 121.1(2) . . ?
C01E C01F H01F 119.5 . . ?
C016 C01G H01G 119.1 . . ?
C01A C01G C016 121.8(2) . . ?
C01A C01G H01G 119.1 . . ?
C00T C01H H01H 120.1 . . ?
C019 C01H C00T 119.89(19) . . ?
C019 C01H H01H 120.1 . . ?
C00Z C01I C01B 122.0(2) . . ?
C00Z C01I H01I 119.0 . . ?
C01B C01I H01I 119.0 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.860
_oxdiff_exptl_absorpt_empirical_full_min 0.421
####################################################################### 
# 
# 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_19071006
_database_code_depnum_ccdc_archive 'CCDC 1966102'
loop_
_audit_author_name
_audit_author_address
'Wei Weichun'
;SYSU
China
;
_audit_update_record             
;
2019-11-16 deposited with the CCDC.	2020-01-26 downloaded from the CCDC.
;
_audit_creation_date             2019-07-16
_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         'C48 H32 N2 O2 S2'
_chemical_formula_sum            'C48 H32 N2 O2 S2'
_chemical_formula_weight         732.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N S O'
_chemical_oxdiff_usercomment     3PhPz-W
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                   9.7123(6)
_cell_length_b                   9.8393(7)
_cell_length_c                   19.3562(15)
_cell_angle_alpha                88.375(6)
_cell_angle_beta                 76.960(6)
_cell_angle_gamma                78.020(6)
_cell_volume                     1762.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3580
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.5170
_cell_measurement_theta_min      4.5750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.728
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11768
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.679
_diffrn_reflns_theta_min         4.595
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00 -16.00   1.00   10.00    --  -40.39 -38.00 -30.00   82
  2  ω    -69.00  31.00   1.00   10.00    --  -40.39  57.00-120.00  100
  3  ω   -113.00 -17.00   1.00   10.00    --  -40.39 -57.00  90.00   96
  4  ω     54.00  89.00   1.00   10.00    --   40.39-125.00 -30.00   35
  5  ω     33.00 104.00   1.00   10.00    --   40.39  38.00 -30.00   71
  6  ω     50.00  91.00   1.00   10.00    --   40.39-125.00  60.00   41
  7  ω     60.00 137.00   1.00   40.00    --  109.04 -61.00 -30.00   77
  8  ω     47.00 118.00   1.00   40.00    --  109.04-125.00 150.00   71
  9  ω     57.00 142.00   1.00   40.00    --  109.04 -77.00 120.00   85
 10  ω     36.00 131.00   1.00   40.00    --  109.04 -45.00 -90.00   95
 11  ω     36.00 118.00   1.00   40.00    --  109.04-125.00 -30.00   82
 12  ω     83.00 111.00   1.00   40.00    --  109.04-125.00  60.00   28
 13  ω     56.00 177.00   1.00   40.00    --  109.04  15.00 120.00  121
 14  ω    135.00 176.00   1.00   40.00    --  109.04  77.00 -90.00   41
 15  ω     76.00 103.00   1.00   40.00    --  109.04  77.00 -90.00   27
 16  ω     33.00 133.00   1.00   40.00    --  109.04 -30.00 120.00  100
 17  ω    108.00 158.00   1.00   40.00    --  109.04  15.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1256014000
_diffrn_orient_matrix_UB_12      0.0039863000
_diffrn_orient_matrix_UB_13      -0.0643724000
_diffrn_orient_matrix_UB_21      -0.0494878000
_diffrn_orient_matrix_UB_22      0.1588947000
_diffrn_orient_matrix_UB_23      -0.0028314000
_diffrn_orient_matrix_UB_31      0.0972990000
_diffrn_orient_matrix_UB_32      0.0191090000
_diffrn_orient_matrix_UB_33      0.0502499000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4979
_reflns_number_total             6898
_reflns_odcompleteness_completeness 99.19
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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         1.708
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.472
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6898
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.1377
_refine_ls_restrained_S_all      1.472
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3891
_refine_ls_wR_factor_ref         0.4110
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A), C00B(H00B), C00F(H00F), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010),
 C011(H011), C012(H012), C014(H014), C016(H016), C018(H018), C019(H019),
 C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G),
 C01H(H01H), C01I(H01I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.39221(15) -0.50267(15) 0.36541(8) 0.0390(4) Uani 1 1 d . . . . .
S002 S -0.14098(18) 1.14966(17) 0.79083(11) 0.0517(5) Uani 1 1 d . . . . .
O003 O 0.2611(5) -0.5394(5) 0.3567(3) 0.0468(11) Uani 1 1 d . . . . .
O004 O 0.4882(5) -0.5982(5) 0.3999(3) 0.0487(11) Uani 1 1 d . . . . .
N005 N -0.0334(5) 0.8482(5) 0.7276(3) 0.0405(11) Uani 1 1 d . . . . .
N006 N 0.7221(6) -0.3634(6) 0.0832(3) 0.0447(12) Uani 1 1 d . . . . .
C007 C 0.0171(6) 0.7112(6) 0.6951(3) 0.0385(12) Uani 1 1 d . . . . .
C008 C 0.0278(6) 0.4639(7) 0.6996(3) 0.0383(12) Uani 1 1 d . . . . .
H008 H 0.0052 0.3867 0.7250 0.046 Uiso 1 1 calc R . . . .
C009 C 0.1480(6) 0.3101(6) 0.5932(3) 0.0388(13) Uani 1 1 d . . . . .
C00A C 0.4322(6) -0.3118(7) 0.4551(3) 0.0393(12) Uani 1 1 d . . . . .
H00A H 0.5135 -0.3762 0.4608 0.047 Uiso 1 1 calc R . . . .
C00B C 0.2334(7) 0.0604(7) 0.5926(3) 0.0415(13) Uani 1 1 d . . . . .
H00B H 0.2628 -0.0194 0.6169 0.050 Uiso 1 1 calc R . . . .
C00C C 0.2320(6) 0.0495(7) 0.5213(3) 0.0400(13) Uani 1 1 d . . . . .
C00D C 0.1050(6) 0.4479(6) 0.6300(3) 0.0394(13) Uani 1 1 d . . . . .
C00E C 0.3469(6) -0.3416(6) 0.4101(3) 0.0369(12) Uani 1 1 d . . . . .
C00F C 0.1918(7) 0.1879(7) 0.6284(4) 0.0434(13) Uani 1 1 d . . . . .
H00F H 0.1930 0.1922 0.6762 0.052 Uiso 1 1 calc R . . . .
C00G C 0.4917(6) -0.4695(6) 0.2803(3) 0.0379(12) Uani 1 1 d . . . . .
C00H C 0.2737(6) -0.0868(7) 0.4820(3) 0.0406(13) Uani 1 1 d . . . . .
C00I C 0.4524(6) -0.5026(7) 0.2190(4) 0.0427(13) Uani 1 1 d . . . . .
H00I H 0.3733 -0.5436 0.2216 0.051 Uiso 1 1 calc R . . . .
C00J C 0.2289(6) -0.2432(7) 0.4004(3) 0.0396(13) Uani 1 1 d . . . . .
H00J H 0.1741 -0.2625 0.3696 0.048 Uiso 1 1 calc R . . . .
C00K C 0.0960(7) 0.6966(7) 0.6260(4) 0.0450(14) Uani 1 1 d . . . . .
H00K H 0.1196 0.7739 0.6012 0.054 Uiso 1 1 calc R . . . .
C00L C 0.3933(6) -0.1850(7) 0.4909(3) 0.0404(13) Uani 1 1 d . . . . .
H00L H 0.4482 -0.1651 0.5215 0.049 Uiso 1 1 calc R . . . .
C00M C -0.1792(6) 0.9118(7) 0.7306(3) 0.0394(12) Uani 1 1 d . . . . .
C00N C 0.0518(6) 0.8936(7) 0.7690(3) 0.0410(13) Uani 1 1 d . . . . .
C00O C 0.1845(7) 0.1727(8) 0.4869(4) 0.0474(15) Uani 1 1 d . . . . .
H00O H 0.1773 0.1686 0.4399 0.057 Uiso 1 1 calc R . . . .
C00P C 0.1489(7) 0.2984(7) 0.5219(4) 0.0462(14) Uani 1 1 d . . . . .
H00P H 0.1245 0.3787 0.4970 0.055 Uiso 1 1 calc R . . . .
C00Q C 0.6120(7) -0.4098(7) 0.2758(4) 0.0422(13) Uani 1 1 d . . . . .
H00Q H 0.6406 -0.3923 0.3169 0.051 Uiso 1 1 calc R . . . .
C00R C -0.0163(6) 0.5952(7) 0.7319(3) 0.0414(13) Uani 1 1 d . . . . .
H00R H -0.0687 0.6052 0.7787 0.050 Uiso 1 1 calc R . . . .
C00S C 0.1919(6) -0.1168(7) 0.4359(3) 0.0439(14) Uani 1 1 d . . . . .
H00S H 0.1123 -0.0513 0.4291 0.053 Uiso 1 1 calc R . . . .
C00T C 0.1401(7) 0.5656(7) 0.5936(3) 0.0425(13) Uani 1 1 d . . . . .
H00T H 0.1938 0.5560 0.5471 0.051 Uiso 1 1 calc R . . . .
C00U C -0.2411(6) 1.0460(6) 0.7592(3) 0.0395(13) Uani 1 1 d . . . . .
C00V C 0.0082(6) 1.0236(7) 0.8040(3) 0.0394(13) Uani 1 1 d . . . . .
C00W C 0.5337(7) -0.4729(7) 0.1539(3) 0.0418(13) Uani 1 1 d . . . . .
H00W H 0.5115 -0.4989 0.1126 0.050 Uiso 1 1 calc R . . . .
C00X C -0.2668(7) 0.8396(7) 0.7030(4) 0.0442(14) Uani 1 1 d . . . . .
H00X H -0.2293 0.7496 0.6850 0.053 Uiso 1 1 calc R . . . .
C00Y C 0.6878(6) -0.3769(7) 0.2112(4) 0.0435(14) Uani 1 1 d . . . . .
H00Y H 0.7666 -0.3355 0.2085 0.052 Uiso 1 1 calc R . . . .
C00Z C 0.6473(6) -0.4054(7) 0.1490(3) 0.0420(13) Uani 1 1 d . . . . .
C010 C -0.3835(7) 1.1051(7) 0.7605(4) 0.0469(15) Uani 1 1 d . . . . .
H010 H -0.4236 1.1926 0.7814 0.056 Uiso 1 1 calc R . . . .
C011 C 0.0909(7) 1.0634(7) 0.8471(4) 0.0495(15) Uani 1 1 d . . . . .
H011 H 0.0595 1.1486 0.8712 0.059 Uiso 1 1 calc R . . . .
C012 C 0.1810(7) 0.8086(7) 0.7772(4) 0.0456(14) Uani 1 1 d . . . . .
H012 H 0.2115 0.7217 0.7548 0.055 Uiso 1 1 calc R . . . .
C013 C 0.8701(7) -0.3602(8) 0.0654(4) 0.0468(15) Uani 1 1 d . . . . .
C014 C -0.4099(7) 0.9025(8) 0.7027(4) 0.0495(15) Uani 1 1 d . . . . .
H014 H -0.4661 0.8550 0.6834 0.059 Uiso 1 1 calc R . . . .
C015 C 0.6570(7) -0.2848(7) 0.0322(4) 0.0451(14) Uani 1 1 d . . . . .
C016 C 0.2647(7) 0.8515(8) 0.8183(4) 0.0493(15) Uani 1 1 d . . . . .
H016 H 0.3524 0.7949 0.8217 0.059 Uiso 1 1 calc R . . . .
C017 C 0.8997(7) -0.2840(8) 0.0043(4) 0.0484(15) Uani 1 1 d . . . . .
C018 C 0.2184(8) 0.9784(8) 0.8545(4) 0.0518(16) Uani 1 1 d . . . . .
H018 H 0.2728 1.0057 0.8834 0.062 Uiso 1 1 calc R . . . .
C019 C 1.1176(8) -0.4110(8) 0.0686(4) 0.0555(18) Uani 1 1 d . . . . .
H019 H 1.1921 -0.4521 0.0900 0.067 Uiso 1 1 calc R . . . .
C01A C 0.7643(8) -0.2368(8) -0.0178(4) 0.0510(16) Uani 1 1 d . . . . .
C01B C 0.5124(8) -0.2510(9) 0.0276(4) 0.0551(17) Uani 1 1 d . . . . .
H01B H 0.4406 -0.2800 0.0616 0.066 Uiso 1 1 calc R . . . .
C01C C -0.4677(7) 1.0349(8) 0.7309(4) 0.0519(16) Uani 1 1 d . . . . .
H01C H -0.5624 1.0770 0.7301 0.062 Uiso 1 1 calc R . . . .
C01D C 0.9787(7) -0.4293(7) 0.0973(4) 0.0484(15) Uani 1 1 d . . . . .
H01D H 0.9591 -0.4854 0.1362 0.058 Uiso 1 1 calc R . . . .
C01E C 1.0400(8) -0.2669(9) -0.0239(4) 0.0550(17) Uani 1 1 d . . . . .
H01E H 1.0599 -0.2125 -0.0635 0.066 Uiso 1 1 calc R . . . .
C01F C 1.1481(8) -0.3316(10) 0.0077(5) 0.064(2) Uani 1 1 d . . . . .
H01F H 1.2427 -0.3229 -0.0113 0.077 Uiso 1 1 calc R . . . .
C01G C 0.4802(10) -0.1743(11) -0.0285(5) 0.070(2) Uani 1 1 d . . . . .
H01G H 0.3842 -0.1486 -0.0316 0.084 Uiso 1 1 calc R . . . .
C01H C 0.7277(10) -0.1613(10) -0.0748(4) 0.067(2) Uani 1 1 d . . . . .
H01H H 0.7982 -0.1299 -0.1086 0.080 Uiso 1 1 calc R . . . .
C01I C 0.5855(11) -0.1330(12) -0.0812(5) 0.078(3) Uani 1 1 d . . . . .
H01I H 0.5606 -0.0866 -0.1206 0.094 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 O003 1.440(4) . ?
S001 O004 1.441(5) . ?
S001 C00E 1.752(6) . ?
S001 C00G 1.771(6) . ?
S002 C00U 1.755(6) . ?
S002 C00V 1.763(6) . ?
N005 C007 1.444(7) . ?
N005 C00M 1.413(7) . ?
N005 C00N 1.414(8) . ?
N006 C00Z 1.414(9) . ?
N006 C013 1.408(8) . ?
N006 C015 1.417(9) . ?
C007 C00K 1.377(9) . ?
C007 C00R 1.386(9) . ?
C008 H008 0.9300 . ?
C008 C00D 1.383(9) . ?
C008 C00R 1.393(9) . ?
C009 C00D 1.485(8) . ?
C009 C00F 1.401(9) . ?
C009 C00P 1.387(9) . ?
C00A H00A 0.9300 . ?
C00A C00E 1.404(8) . ?
C00A C00L 1.384(9) . ?
C00B H00B 0.9300 . ?
C00B C00C 1.392(9) . ?
C00B C00F 1.389(9) . ?
C00C C00H 1.495(9) . ?
C00C C00O 1.410(10) . ?
C00D C00T 1.400(9) . ?
C00E C00J 1.383(8) . ?
C00F H00F 0.9300 . ?
C00G C00I 1.393(9) . ?
C00G C00Q 1.398(9) . ?
C00H C00L 1.388(9) . ?
C00H C00S 1.395(9) . ?
C00I H00I 0.9300 . ?
C00I C00W 1.386(10) . ?
C00J H00J 0.9300 . ?
C00J C00S 1.379(9) . ?
C00K H00K 0.9300 . ?
C00K C00T 1.390(9) . ?
C00L H00L 0.9300 . ?
C00M C00U 1.404(8) . ?
C00M C00X 1.411(9) . ?
C00N C00V 1.404(9) . ?
C00N C012 1.395(9) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.367(10) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00Y 1.368(10) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00U C010 1.379(8) . ?
C00V C011 1.395(9) . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.386(9) . ?
C00X H00X 0.9300 . ?
C00X C014 1.400(9) . ?
C00Y H00Y 0.9300 . ?
C00Y C00Z 1.399(10) . ?
C010 H010 0.9300 . ?
C010 C01C 1.395(10) . ?
C011 H011 0.9300 . ?
C011 C018 1.377(10) . ?
C012 H012 0.9300 . ?
C012 C016 1.388(10) . ?
C013 C017 1.390(11) . ?
C013 C01D 1.388(10) . ?
C014 H014 0.9300 . ?
C014 C01C 1.382(10) . ?
C015 C01A 1.404(10) . ?
C015 C01B 1.397(9) . ?
C016 H016 0.9300 . ?
C016 C018 1.388(10) . ?
C017 C01A 1.455(11) . ?
C017 C01E 1.391(9) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01D 1.384(10) . ?
C019 C01F 1.404(13) . ?
C01A C01H 1.385(12) . ?
C01B H01B 0.9300 . ?
C01B C01G 1.361(12) . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01E C01F 1.368(12) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01G C01I 1.390(13) . ?
C01H H01H 0.9300 . ?
C01H C01I 1.384(13) . ?
C01I H01I 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
O003 S001 O004 119.2(3) . . ?
O003 S001 C00E 108.3(3) . . ?
O003 S001 C00G 107.8(3) . . ?
O004 S001 C00E 108.6(3) . . ?
O004 S001 C00G 107.8(3) . . ?
C00E S001 C00G 104.2(3) . . ?
C00U S002 C00V 101.2(3) . . ?
C00M N005 C007 116.8(5) . . ?
C00M N005 C00N 123.4(5) . . ?
C00N N005 C007 117.8(5) . . ?
C00Z N006 C015 125.4(5) . . ?
C013 N006 C00Z 125.3(6) . . ?
C013 N006 C015 107.5(6) . . ?
C00K C007 N005 119.5(6) . . ?
C00K C007 C00R 119.8(6) . . ?
C00R C007 N005 120.7(6) . . ?
C00D C008 H008 119.9 . . ?
C00D C008 C00R 120.2(6) . . ?
C00R C008 H008 119.9 . . ?
C00F C009 C00D 121.7(6) . . ?
C00P C009 C00D 120.8(6) . . ?
C00P C009 C00F 117.5(6) . . ?
C00E C00A H00A 120.5 . . ?
C00L C00A H00A 120.5 . . ?
C00L C00A C00E 118.9(6) . . ?
C00C C00B H00B 119.3 . . ?
C00F C00B H00B 119.3 . . ?
C00F C00B C00C 121.5(6) . . ?
C00B C00C C00H 122.4(6) . . ?
C00B C00C C00O 117.4(6) . . ?
C00O C00C C00H 120.2(6) . . ?
C008 C00D C009 121.3(6) . . ?
C008 C00D C00T 118.6(6) . . ?
C00T C00D C009 120.0(6) . . ?
C00A C00E S001 119.8(5) . . ?
C00J C00E S001 120.2(4) . . ?
C00J C00E C00A 120.0(6) . . ?
C009 C00F H00F 119.7 . . ?
C00B C00F C009 120.6(6) . . ?
C00B C00F H00F 119.7 . . ?
C00I C00G S001 121.2(5) . . ?
C00I C00G C00Q 120.4(6) . . ?
C00Q C00G S001 118.4(5) . . ?
C00L C00H C00C 120.7(6) . . ?
C00L C00H C00S 119.2(6) . . ?
C00S C00H C00C 120.0(6) . . ?
C00G C00I H00I 120.8 . . ?
C00W C00I C00G 118.5(6) . . ?
C00W C00I H00I 120.8 . . ?
C00E C00J H00J 119.7 . . ?
C00S C00J C00E 120.5(5) . . ?
C00S C00J H00J 119.7 . . ?
C007 C00K H00K 120.2 . . ?
C007 C00K C00T 119.7(6) . . ?
C00T C00K H00K 120.2 . . ?
C00A C00L C00H 121.2(5) . . ?
C00A C00L H00L 119.4 . . ?
C00H C00L H00L 119.4 . . ?
C00U C00M N005 122.7(6) . . ?
C00U C00M C00X 118.0(6) . . ?
C00X C00M N005 119.3(6) . . ?
C00V C00N N005 121.3(5) . . ?
C012 C00N N005 120.6(6) . . ?
C012 C00N C00V 118.0(6) . . ?
C00C C00O H00O 119.6 . . ?
C00P C00O C00C 120.7(6) . . ?
C00P C00O H00O 119.6 . . ?
C009 C00P H00P 118.9 . . ?
C00O C00P C009 122.2(6) . . ?
C00O C00P H00P 118.9 . . ?
C00G C00Q H00Q 119.9 . . ?
C00Y C00Q C00G 120.1(6) . . ?
C00Y C00Q H00Q 119.9 . . ?
C007 C00R C008 120.7(6) . . ?
C007 C00R H00R 119.7 . . ?
C008 C00R H00R 119.7 . . ?
C00H C00S H00S 119.9 . . ?
C00J C00S C00H 120.1(6) . . ?
C00J C00S H00S 119.9 . . ?
C00D C00T H00T 119.5 . . ?
C00K C00T C00D 121.0(6) . . ?
C00K C00T H00T 119.5 . . ?
C00M C00U S002 122.3(5) . . ?
C010 C00U S002 116.6(5) . . ?
C010 C00U C00M 121.0(6) . . ?
C00N C00V S002 123.1(5) . . ?
C011 C00V S002 116.4(5) . . ?
C011 C00V C00N 120.3(6) . . ?
C00I C00W H00W 119.2 . . ?
C00Z C00W C00I 121.6(6) . . ?
C00Z C00W H00W 119.2 . . ?
C00M C00X H00X 119.8 . . ?
C014 C00X C00M 120.5(6) . . ?
C014 C00X H00X 119.8 . . ?
C00Q C00Y H00Y 119.8 . . ?
C00Q C00Y C00Z 120.3(6) . . ?
C00Z C00Y H00Y 119.8 . . ?
C00W C00Z N006 121.8(6) . . ?
C00W C00Z C00Y 118.9(6) . . ?
C00Y C00Z N006 119.2(6) . . ?
C00U C010 H010 119.7 . . ?
C00U C010 C01C 120.6(6) . . ?
C01C C010 H010 119.7 . . ?
C00V C011 H011 119.5 . . ?
C018 C011 C00V 120.9(6) . . ?
C018 C011 H011 119.5 . . ?
C00N C012 H012 119.4 . . ?
C016 C012 C00N 121.1(6) . . ?
C016 C012 H012 119.4 . . ?
C017 C013 N006 109.6(6) . . ?
C01D C013 N006 128.3(7) . . ?
C01D C013 C017 121.9(6) . . ?
C00X C014 H014 119.9 . . ?
C01C C014 C00X 120.3(6) . . ?
C01C C014 H014 119.9 . . ?
C01A C015 N006 108.7(6) . . ?
C01B C015 N006 130.3(6) . . ?
C01B C015 C01A 121.0(7) . . ?
C012 C016 H016 119.8 . . ?
C018 C016 C012 120.4(6) . . ?
C018 C016 H016 119.8 . . ?
C013 C017 C01A 107.2(6) . . ?
C013 C017 C01E 120.0(7) . . ?
C01E C017 C01A 132.8(7) . . ?
C011 C018 C016 119.2(6) . . ?
C011 C018 H018 120.4 . . ?
C016 C018 H018 120.4 . . ?
C01D C019 H019 119.3 . . ?
C01D C019 C01F 121.3(7) . . ?
C01F C019 H019 119.3 . . ?
C015 C01A C017 107.0(7) . . ?
C01H C01A C015 119.5(7) . . ?
C01H C01A C017 133.5(7) . . ?
C015 C01B H01B 121.2 . . ?
C01G C01B C015 117.7(7) . . ?
C01G C01B H01B 121.2 . . ?
C010 C01C H01C 120.2 . . ?
C014 C01C C010 119.7(6) . . ?
C014 C01C H01C 120.2 . . ?
C013 C01D H01D 121.4 . . ?
C019 C01D C013 117.1(7) . . ?
C019 C01D H01D 121.4 . . ?
C017 C01E H01E 120.6 . . ?
C01F C01E C017 118.9(8) . . ?
C01F C01E H01E 120.6 . . ?
C019 C01F H01F 119.7 . . ?
C01E C01F C019 120.6(7) . . ?
C01E C01F H01F 119.7 . . ?
C01B C01G H01G 118.8 . . ?
C01B C01G C01I 122.5(8) . . ?
C01I C01G H01G 118.8 . . ?
C01A C01H H01H 120.3 . . ?
C01I C01H C01A 119.5(8) . . ?
C01I C01H H01H 120.3 . . ?
C01G C01I H01I 120.2 . . ?
C01H C01I C01G 119.6(8) . . ?
C01H C01I H01I 120.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.980
_oxdiff_exptl_absorpt_empirical_full_min 0.543
