# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

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

data_w14
_database_code_depnum_ccdc_archive 'CCDC 2087741'
loop_
_audit_author_name
_audit_author_address
wang
;wang
China
;
_audit_update_record             
;
2021-06-03 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_audit_creation_date             2021-06-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H21 N3 O2 S2'
_chemical_formula_sum            'C29 H21 N3 O2 S2'
_chemical_formula_weight         507.61
_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      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                   8.8221(2)
_cell_length_b                   9.7361(2)
_cell_length_c                   13.9712(3)
_cell_angle_alpha                97.598(2)
_cell_angle_beta                 90.425(2)
_cell_angle_gamma                95.061(2)
_cell_volume                     1184.63(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16350
_cell_measurement_temperature    108(4)
_cell_measurement_theta_max      29.4940
_cell_measurement_theta_min      1.4820
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27101
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.453
_diffrn_reflns_theta_min         1.471
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      108(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  38.00   0.50    0.20    --   10.36 -57.00   0.00  196
  2  ω    -17.00  81.00   0.50    0.20    --   10.36  57.00   0.00  196
  3  ω    -20.00  86.00   0.50    0.20    --   10.36  77.00 120.00  212
  4  ω     10.00  36.00   0.50    0.20    --   10.36 -77.00 -60.00   52
  5  ω    -63.00  -2.00   0.50    0.20    --   10.36 -77.00 -60.00  122
  6  ω    -93.00 -37.00   0.50    0.20    --  -11.46 -37.00-120.00  112
  7  ω    -21.00  13.00   0.50    0.20    --  -11.46 -37.00-120.00   68
  8  ω     -9.00  34.00   0.50    0.20    --  -11.46 -99.00  30.00   86
  9  ω    -10.00  30.00   0.50    0.20    --  -11.46 -99.00 150.00   80
 10  ω    -11.00  56.00   0.50    0.20    --   10.36 -99.00   0.00  134
 11  ω     19.00  63.00   0.50    0.20    --   10.36-112.00 -27.00   88
 12  ω     24.00  66.00   0.50    0.20    --   10.36-117.00-167.63   84
 13  ω    -64.00 -15.00   0.50    0.20    --  -11.46 112.00  65.00   98
 14  ω    -26.00  24.00   0.50    0.20    --  -11.46  19.00 120.00  100
 15  ω     42.00  68.00   0.50    0.20    --  -11.46  19.00 120.00   52
 16  ω    -32.00  62.00   0.50    0.20    --  -11.46  57.00-150.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0223352000
_diffrn_orient_matrix_UB_12      -0.0088656000
_diffrn_orient_matrix_UB_13      0.0476233000
_diffrn_orient_matrix_UB_21      0.0271332000
_diffrn_orient_matrix_UB_22      0.0700389000
_diffrn_orient_matrix_UB_23      0.0162020000
_diffrn_orient_matrix_UB_31      -0.0726791000
_diffrn_orient_matrix_UB_32      0.0214951000
_diffrn_orient_matrix_UB_33      -0.0096868000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4833
_reflns_number_total             5624
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.089
_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)+(0.0530P)²+0.2873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C13(H13), C14(H14), C16(H16), C17(H17), C19(H19), C20(H20),
 C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.37683(4) 0.66014(4) 0.63544(2) 0.01701(10) Uani 1 1 d . . . . .
S2 S -0.08265(4) 0.14574(4) 0.45537(3) 0.01936(10) Uani 1 1 d . . . . .
O1 O 0.62929(11) 0.88409(11) 0.47222(7) 0.0241(2) Uani 1 1 d . . . . .
O2 O 0.58264(11) 0.89454(10) 0.63170(7) 0.0196(2) Uani 1 1 d . . . . .
N1 N -0.02142(13) 0.22985(12) 0.55759(8) 0.0187(3) Uani 1 1 d . . . . .
N2 N 0.01419(13) 0.22733(12) 0.37994(8) 0.0183(3) Uani 1 1 d . . . . .
N3 N 0.23930(13) 0.44815(12) -0.01081(8) 0.0186(3) Uani 1 1 d . . . . .
C1 C 0.6562(2) 1.07596(17) 0.75721(12) 0.0309(4) Uani 1 1 d . . . . .
H1A H 0.552072 1.103487 0.762577 0.046 Uiso 1 1 calc R U . . .
H1B H 0.728465 1.157015 0.777778 0.046 Uiso 1 1 calc R U . . .
H1C H 0.669257 1.003800 0.798514 0.046 Uiso 1 1 calc R U . . .
C2 C 0.68503(16) 1.02008(15) 0.65404(11) 0.0218(3) Uani 1 1 d . . . . .
H2A H 0.663952 1.088943 0.610618 0.026 Uiso 1 1 calc R U . . .
H2B H 0.792212 0.998544 0.646377 0.026 Uiso 1 1 calc R U . . .
C3 C 0.56469(15) 0.83930(14) 0.53880(10) 0.0169(3) Uani 1 1 d . . . . .
C4 C 0.45257(15) 0.71573(14) 0.53075(10) 0.0162(3) Uani 1 1 d . . . . .
C5 C 0.39638(15) 0.63993(14) 0.44781(10) 0.0157(3) Uani 1 1 d . . . . .
H5 H 0.427608 0.657822 0.385371 0.019 Uiso 1 1 calc R U . . .
C6 C 0.28428(14) 0.52931(14) 0.46437(9) 0.0148(3) Uani 1 1 d . . . . .
C7 C 0.26247(15) 0.52715(14) 0.56669(10) 0.0154(3) Uani 1 1 d . . . . .
C8 C 0.16373(15) 0.43225(14) 0.60380(10) 0.0169(3) Uani 1 1 d . . . . .
H8 H 0.150353 0.434291 0.671360 0.020 Uiso 1 1 calc R U . . .
C9 C 0.08289(15) 0.33120(14) 0.53610(10) 0.0159(3) Uani 1 1 d . . . . .
C10 C 0.10389(15) 0.33033(14) 0.43363(10) 0.0153(3) Uani 1 1 d . . . . .
C11 C 0.20371(15) 0.43176(14) 0.39601(10) 0.0151(3) Uani 1 1 d . . . . .
C12 C 0.21464(14) 0.43553(14) 0.29070(9) 0.0156(3) Uani 1 1 d . . . . .
C13 C 0.18734(15) 0.55563(14) 0.25135(10) 0.0157(3) Uani 1 1 d . . . . .
H13 H 0.164434 0.636229 0.292865 0.019 Uiso 1 1 calc R U . . .
C14 C 0.19315(15) 0.55917(14) 0.15227(10) 0.0160(3) Uani 1 1 d . . . . .
H14 H 0.171241 0.641055 0.126666 0.019 Uiso 1 1 calc R U . . .
C15 C 0.23104(15) 0.44300(15) 0.08995(9) 0.0161(3) Uani 1 1 d . . . . .
C16 C 0.25952(16) 0.32326(15) 0.12950(10) 0.0187(3) Uani 1 1 d . . . . .
H16 H 0.286137 0.243612 0.088401 0.022 Uiso 1 1 calc R U . . .
C17 C 0.24943(16) 0.31922(14) 0.22783(10) 0.0182(3) Uani 1 1 d . . . . .
H17 H 0.266467 0.235829 0.253067 0.022 Uiso 1 1 calc R U . . .
C18 C 0.26971(15) 0.57936(15) -0.04473(10) 0.0178(3) Uani 1 1 d . . . . .
C19 C 0.38709(16) 0.67365(16) -0.00228(10) 0.0214(3) Uani 1 1 d . . . . .
H19 H 0.451429 0.647648 0.045824 0.026 Uiso 1 1 calc R U . . .
C20 C 0.40994(17) 0.80510(17) -0.03016(11) 0.0261(3) Uani 1 1 d . . . . .
H20 H 0.488149 0.869762 0.000395 0.031 Uiso 1 1 calc R U . . .
C21 C 0.31956(18) 0.84345(17) -0.10244(11) 0.0265(3) Uani 1 1 d . . . . .
H21 H 0.335597 0.933701 -0.121400 0.032 Uiso 1 1 calc R U . . .
C22 C 0.20584(17) 0.74823(17) -0.14640(11) 0.0241(3) Uani 1 1 d . . . . .
H22 H 0.144822 0.773032 -0.196621 0.029 Uiso 1 1 calc R U . . .
C23 C 0.18008(16) 0.61734(16) -0.11801(10) 0.0196(3) Uani 1 1 d . . . . .
H23 H 0.101275 0.553237 -0.148443 0.023 Uiso 1 1 calc R U . . .
C24 C 0.19840(16) 0.32699(15) -0.07842(10) 0.0190(3) Uani 1 1 d . . . . .
C25 C 0.27230(18) 0.30832(17) -0.16636(10) 0.0250(3) Uani 1 1 d . . . . .
H25 H 0.351938 0.374508 -0.180339 0.030 Uiso 1 1 calc R U . . .
C26 C 0.2292(2) 0.19218(18) -0.23396(11) 0.0326(4) Uani 1 1 d . . . . .
H26 H 0.277954 0.180888 -0.294525 0.039 Uiso 1 1 calc R U . . .
C27 C 0.1164(2) 0.09393(18) -0.21337(12) 0.0365(4) Uani 1 1 d . . . . .
H27 H 0.088303 0.014656 -0.259357 0.044 Uiso 1 1 calc R U . . .
C28 C 0.0439(2) 0.11084(17) -0.12556(12) 0.0300(4) Uani 1 1 d . . . . .
H28 H -0.032996 0.042422 -0.111064 0.036 Uiso 1 1 calc R U . . .
C29 C 0.08319(17) 0.22771(15) -0.05845(11) 0.0226(3) Uani 1 1 d . . . . .
H29 H 0.031496 0.239920 0.001061 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.7431(14) . ?
S1 C7 1.7445(14) . ?
S2 N1 1.6133(12) . ?
S2 N2 1.6082(12) . ?
O1 C3 1.2048(17) . ?
O2 C2 1.4517(16) . ?
O2 C3 1.3402(16) . ?
N1 C9 1.3538(18) . ?
N2 C10 1.3590(17) . ?
N3 C15 1.4173(17) . ?
N3 C18 1.4248(18) . ?
N3 C24 1.4281(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.504(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.480(2) . ?
C4 C5 1.3543(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.4397(19) . ?
C6 C7 1.4465(18) . ?
C6 C11 1.3966(18) . ?
C7 C8 1.3684(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.4112(19) . ?
C9 C10 1.4438(19) . ?
C10 C11 1.4204(19) . ?
C11 C12 1.4802(18) . ?
C12 C13 1.3947(19) . ?
C12 C17 1.3966(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.3905(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.3998(19) . ?
C15 C16 1.396(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.3829(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.3950(19) . ?
C18 C23 1.396(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(2) . ?
C24 C29 1.395(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(2) . ?
C29 H29 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 S1 C7 90.63(6) . . ?
N2 S2 N1 101.86(6) . . ?
C3 O2 C2 117.71(11) . . ?
C9 N1 S2 105.95(10) . . ?
C10 N2 S2 106.30(9) . . ?
C15 N3 C18 119.21(11) . . ?
C15 N3 C24 120.82(12) . . ?
C18 N3 C24 119.48(11) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O2 C2 C1 106.09(12) . . ?
O2 C2 H2A 110.5 . . ?
O2 C2 H2B 110.5 . . ?
C1 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
O1 C3 O2 125.12(13) . . ?
O1 C3 C4 125.40(13) . . ?
O2 C3 C4 109.48(12) . . ?
C3 C4 S1 119.34(10) . . ?
C5 C4 S1 114.31(11) . . ?
C5 C4 C3 126.32(13) . . ?
C4 C5 H5 123.6 . . ?
C4 C5 C6 112.79(12) . . ?
C6 C5 H5 123.6 . . ?
C5 C6 C7 110.77(12) . . ?
C11 C6 C5 128.14(12) . . ?
C11 C6 C7 121.08(12) . . ?
C6 C7 S1 111.48(10) . . ?
C8 C7 S1 124.86(11) . . ?
C8 C7 C6 123.65(12) . . ?
C7 C8 H8 121.9 . . ?
C7 C8 C9 116.27(12) . . ?
C9 C8 H8 121.9 . . ?
N1 C9 C8 125.59(13) . . ?
N1 C9 C10 113.30(12) . . ?
C8 C9 C10 121.09(12) . . ?
N2 C10 C9 112.58(12) . . ?
N2 C10 C11 125.32(12) . . ?
C11 C10 C9 122.05(12) . . ?
C6 C11 C10 115.82(12) . . ?
C6 C11 C12 122.97(12) . . ?
C10 C11 C12 121.16(12) . . ?
C13 C12 C11 120.49(12) . . ?
C13 C12 C17 118.10(12) . . ?
C17 C12 C11 121.40(12) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.00(12) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.51(13) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 N3 120.21(12) . . ?
C16 C15 N3 121.38(12) . . ?
C16 C15 C14 118.41(12) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.75(13) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.18(13) . . ?
C16 C17 H17 119.4 . . ?
C19 C18 N3 119.90(13) . . ?
C19 C18 C23 119.18(14) . . ?
C23 C18 N3 120.88(13) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.08(14) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.69(14) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.10(14) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.78(14) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.13(13) . . ?
C22 C23 H23 119.9 . . ?
C25 C24 N3 119.80(13) . . ?
C25 C24 C29 119.30(13) . . ?
C29 C24 N3 120.90(13) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.94(16) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.43(16) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.93(15) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.25(17) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 H29 119.9 . . ?
C28 C29 C24 120.13(15) . . ?
C28 C29 H29 119.9 . . ?

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
S1 C4 C5 C6 0.42(15) . . . . ?
S1 C7 C8 C9 -179.07(10) . . . . ?
S2 N1 C9 C8 178.51(11) . . . . ?
S2 N1 C9 C10 -0.07(14) . . . . ?
S2 N2 C10 C9 0.16(13) . . . . ?
S2 N2 C10 C11 -177.18(11) . . . . ?
O1 C3 C4 S1 176.82(11) . . . . ?
O1 C3 C4 C5 -5.3(2) . . . . ?
O2 C3 C4 S1 -3.62(15) . . . . ?
O2 C3 C4 C5 174.30(12) . . . . ?
N1 S2 N2 C10 -0.18(10) . . . . ?
N1 C9 C10 N2 -0.06(16) . . . . ?
N1 C9 C10 C11 177.38(12) . . . . ?
N2 S2 N1 C9 0.15(10) . . . . ?
N2 C10 C11 C6 179.31(12) . . . . ?
N2 C10 C11 C12 1.9(2) . . . . ?
N3 C15 C16 C17 -179.29(12) . . . . ?
N3 C18 C19 C20 -175.28(13) . . . . ?
N3 C18 C23 C22 176.40(13) . . . . ?
N3 C24 C25 C26 -177.92(13) . . . . ?
N3 C24 C29 C28 179.42(13) . . . . ?
C2 O2 C3 O1 1.6(2) . . . . ?
C2 O2 C3 C4 -178.00(11) . . . . ?
C3 O2 C2 C1 167.38(12) . . . . ?
C3 C4 C5 C6 -177.59(12) . . . . ?
C4 S1 C7 C6 -0.51(10) . . . . ?
C4 S1 C7 C8 179.68(12) . . . . ?
C4 C5 C6 C7 -0.79(16) . . . . ?
C4 C5 C6 C11 -179.95(12) . . . . ?
C5 C6 C7 S1 0.82(14) . . . . ?
C5 C6 C7 C8 -179.37(12) . . . . ?
C5 C6 C11 C10 177.56(12) . . . . ?
C5 C6 C11 C12 -5.1(2) . . . . ?
C6 C7 C8 C9 1.1(2) . . . . ?
C6 C11 C12 C13 -54.15(18) . . . . ?
C6 C11 C12 C17 127.09(14) . . . . ?
C7 S1 C4 C3 178.22(11) . . . . ?
C7 S1 C4 C5 0.05(11) . . . . ?
C7 C6 C11 C10 -1.53(18) . . . . ?
C7 C6 C11 C12 175.84(12) . . . . ?
C7 C8 C9 N1 -178.93(12) . . . . ?
C7 C8 C9 C10 -0.45(19) . . . . ?
C8 C9 C10 N2 -178.71(12) . . . . ?
C8 C9 C10 C11 -1.3(2) . . . . ?
C9 C10 C11 C6 2.20(19) . . . . ?
C9 C10 C11 C12 -175.22(12) . . . . ?
C10 C11 C12 C13 123.08(14) . . . . ?
C10 C11 C12 C17 -55.68(18) . . . . ?
C11 C6 C7 S1 -179.95(10) . . . . ?
C11 C6 C7 C8 -0.1(2) . . . . ?
C11 C12 C13 C14 -178.21(12) . . . . ?
C11 C12 C17 C16 180.00(12) . . . . ?
C12 C13 C14 C15 -1.9(2) . . . . ?
C13 C12 C17 C16 1.2(2) . . . . ?
C13 C14 C15 N3 -178.91(12) . . . . ?
C13 C14 C15 C16 1.3(2) . . . . ?
C14 C15 C16 C17 0.5(2) . . . . ?
C15 N3 C18 C19 46.63(18) . . . . ?
C15 N3 C18 C23 -131.14(14) . . . . ?
C15 N3 C24 C25 -147.79(13) . . . . ?
C15 N3 C24 C29 33.36(19) . . . . ?
C15 C16 C17 C12 -1.8(2) . . . . ?
C17 C12 C13 C14 0.60(19) . . . . ?
C18 N3 C15 C14 24.97(18) . . . . ?
C18 N3 C15 C16 -155.27(13) . . . . ?
C18 N3 C24 C25 40.39(18) . . . . ?
C18 N3 C24 C29 -138.46(14) . . . . ?
C18 C19 C20 C21 -1.9(2) . . . . ?
C19 C18 C23 C22 -1.4(2) . . . . ?
C19 C20 C21 C22 0.0(2) . . . . ?
C20 C21 C22 C23 1.1(2) . . . . ?
C21 C22 C23 C18 -0.4(2) . . . . ?
C23 C18 C19 C20 2.5(2) . . . . ?
C24 N3 C15 C14 -146.88(13) . . . . ?
C24 N3 C15 C16 32.88(19) . . . . ?
C24 N3 C18 C19 -141.42(13) . . . . ?
C24 N3 C18 C23 40.81(18) . . . . ?
C24 C25 C26 C27 -1.6(2) . . . . ?
C25 C24 C29 C28 0.6(2) . . . . ?
C25 C26 C27 C28 0.7(2) . . . . ?
C26 C27 C28 C29 0.8(2) . . . . ?
C27 C28 C29 C24 -1.5(2) . . . . ?
C29 C24 C25 C26 0.9(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 4.779
_oxdiff_exptl_absorpt_empirical_full_min 0.582
####################################################################### 
# 
# 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_123
_database_code_depnum_ccdc_archive 'CCDC 2098861'
loop_
_audit_author_name
_audit_author_address
'xinguo chen'
;wang
China
;
_audit_update_record             
;
2021-07-23 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_audit_creation_date             2021-07-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H34 N4 O2 S2'
_chemical_formula_sum            'C47 H34 N4 O2 S2'
_chemical_formula_weight         750.90
_chemical_absolute_configuration ?
_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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   14.9693(6)
_cell_length_b                   27.0694(10)
_cell_length_c                   10.1398(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.721(4)
_cell_angle_gamma                90
_cell_volume                     4049.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5631
_cell_measurement_theta_max      75.5720
_cell_measurement_theta_min      3.2530
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.750
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10911
_diffrn_reflns_point_group_measured_fraction_full 0.612
_diffrn_reflns_point_group_measured_fraction_max 0.612
_diffrn_reflns_theta_full        66.586
_diffrn_reflns_theta_max         66.586
_diffrn_reflns_theta_min         3.411
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.246
_reflns_Friedel_fraction_full    0.242
_reflns_Friedel_fraction_max     0.242
_reflns_number_gt                3648
_reflns_number_total             4372
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         4372
_refine_ls_number_restraints     339
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0899
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1947P)²+3.8993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2536
_refine_ls_wR_factor_ref         0.2668
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.57(12)
 0.43(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{C003, N5, N6, S4}
{S004, N4, N7, C5}
{N005, S0, C2, N8}
{C001, S1, S6, C7}
{N007, C1, S3, N9}
{S002, C9, C10, S2}
{O015, O0}
{C4, C4A}
{C6, C6A}
{C8, C8A}
{C01A, C11}
{C3, C3A}
{O1, O1A}
{O01C, O01D}
{O4, O4A}
{C01E, C12}
4. Restrained distances
 N6-C00H \\sim N5-C00H \\sim C00H-C003 \\sim S4-C00H
 with sigma of 0.02
 N7-C006 \\sim N4-C006 \\sim S004-C006 \\sim C5-C006
 with sigma of 0.02
 S3-C01G \\sim C1-C01G \\sim N007-C01G \\sim N9-C01G
 with sigma of 0.02
 C2-C00Y \\sim N005-C00Y \\sim S0-C00Y \\sim N8-C00Y
 with sigma of 0.02
 C2-C10 \\sim S0-C9 \\sim S002-N005 \\sim S2-N8
 with sigma of 0.02
 S2-N9 \\sim S002-N007 \\sim C1-C9 \\sim S3-C10
 with sigma of 0.02
 S6-N6 \\sim S1-N5 \\sim C003-C001 \\sim C7-S4
 with sigma of 0.02
 S6-N7 \\sim S1-N4 \\sim S004-C001 \\sim C5-C7
 with sigma of 0.02
5. Uiso/Uaniso restraints and constraints
O015 \\sim C01A \\sim O01C \\sim C01E \\sim C8 \\sim C11 \\sim O0 \\sim O01D
\\sim C12 \\sim C8A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C4 \\sim O1 \\sim C3 \\sim O4 \\sim C6 \\sim C4A \\sim O1A \\sim C3A \\sim O4A
\\sim C6A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C013 \\sim C00E \\sim C016 \\sim C01D \\sim C017 \\sim C01L: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C8) = Uanis(C8A)
Uanis(O015) = Uanis(O0)
Uanis(C4) = Uanis(C4A)
Uanis(C6) = Uanis(C6A)
Uanis(C003) = Uanis(N5) = Uanis(N6) = Uanis(S4)
Uanis(S004) = Uanis(N4) = Uanis(N7) = Uanis(C5)
Uanis(C01A) = Uanis(C11)
Uanis(C3) = Uanis(C3A)
Uanis(N005) = Uanis(S0) = Uanis(C2) = Uanis(N8)
Uanis(O1) = Uanis(O1A)
Uanis(O01C) = Uanis(O01D)
Uanis(O4) = Uanis(O4A)
Uanis(C001) = Uanis(S1) = Uanis(S6) = Uanis(C7)
Uanis(C01E) = Uanis(C12)
Uanis(N007) = Uanis(C1) = Uanis(S3) = Uanis(N9)
Uanis(S002) = Uanis(C9) = Uanis(C10) = Uanis(S2)
6. Others
 1*[Sof(C001)+Sof(S002)+Sof(C003)+Sof(H003)+Sof(S004)+Sof(N005)+Sof(N007)]+1*
 [Sof(C7)+Sof(N8)+Sof(C5)+Sof(H5)+Sof(S2)+Sof(N9)+Sof(S4)]+1*[Sof(S1)+Sof(N5)+
 Sof(N4)+Sof(C9)+Sof(S0)+Sof(C1)+Sof(H1)]+1*[Sof(S6)+Sof(C2)+Sof(H2)+Sof(N7)+
 Sof(C10)+Sof(S3)+Sof(N6)]=1 with esd of 0.0001
 Sof(C001)=Sof(S002)=Sof(C003)=Sof(H003)=Sof(S004)=Sof(N005)=Sof(N007)=FVAR(1)
 Sof(C7)=Sof(N8)=Sof(C5)=Sof(H5)=Sof(S2)=Sof(N9)=Sof(S4)=FVAR(2)
 Sof(S1)=Sof(N5)=Sof(N4)=Sof(C9)=Sof(S0)=Sof(C1)=Sof(H1)=FVAR(3)
 Sof(S6)=Sof(C2)=Sof(H2)=Sof(N7)=Sof(C10)=Sof(S3)=Sof(N6)=FVAR(4)
 Fixed Sof: O015(0.25) C01A(0.25) O01C(0.25) C01E(0.25) H01A(0.25) H01C(0.25)
 C4(0.25) H4A(0.25) H4B(0.25) H4C(0.25) O1(0.25) C3(0.25) H3A(0.25) H3B(0.25)
 O4(0.25) C6(0.25) C8(0.25) H8A(0.25) H8B(0.25) H8C(0.25) C4A(0.25) H4AA(0.25)
 H4AB(0.25) H4AC(0.25) O1A(0.25) C3A(0.25) H3AA(0.25) H3AB(0.25) O4A(0.25)
 C6A(0.25) C11(0.25) O0(0.25) O01D(0.25) C12(0.25) H12A(0.25) H12B(0.25)
 C8A(0.25) H8AA(0.25) H8AB(0.25) H8AC(0.25)
7.a Riding coordinates:
 C8A(H8AA,H8AB,H8AC)
7.b Secondary CH2 refined with riding coordinates:
 C01E(H01A,H01C), C3(H3A,H3B), C3A(H3AA,H3AB), C12(H12A,H12B)
7.c Aromatic/amide H refined with riding coordinates:
 C003(H003), C013(H013), C01L(H01L), C017(H017), C01D(H01D), C016(H016),
 C00F(H00F), C00V(H00V), C00K(H00K), C00X(H00X), C00R(H00R), C00T(H00T),
 C00C(H00C), C00B(H00B), C00I(H00I), C018(H018), C01F(H01F), C012(H012),
 C010(H010), C00U(H00U), C01B(H01B), C00Z(H00Z), C00Q(H00Q), C019(H019),
 C01I(H01I), C014(H014), C011(H011), C00S(H00S), C00P(H00P), C1(H1), C2(H2),
 C5(H5)
7.d Fitted hexagon refined as free rotating group:
 C00E(C013,C01L,C017,C01D,C016), C00F(C00V,C00N,C00K,C00X,C00L), C00G(C00R,
 C00T,C00D,C00C,C00B), C00I(C018,C01F,C012,C010,C00O), C00J(C00U,C01B,C00Z,C00Q,
 C019), C00W(C01I,C014,C011,C00S,C00P)
7.e Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C4A(H4AA,H4AB,H4AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C001 C 0.7049(3) 0.50744(13) 0.3142(5) 0.0556(11) Uani 0.250(4) 1 d D . P A 1
S002 S 0.3743(2) 0.50673(10) 0.7384(4) 0.0437(8) Uani 0.250(4) 1 d D . P A 1
C003 C 0.6609(3) 0.56058(15) 0.3731(4) 0.0416(10) Uani 0.250(4) 1 d D . P A 1
H003 H 0.673639 0.593699 0.360329 0.050 Uiso 0.250(4) 1 calc R U P A 1
S004 S 0.6631(3) 0.4573(2) 0.3728(5) 0.0569(13) Uani 0.250(4) 1 d D . P A 1
N005 N 0.4215(3) 0.55877(17) 0.6788(4) 0.0497(11) Uani 0.250(4) 1 d D . P A 1
C006 C 0.5948(7) 0.4813(3) 0.4512(10) 0.052(2) Uani 1 1 d D . . . .
N007 N 0.4208(3) 0.45809(19) 0.6796(4) 0.0398(12) Uani 0.250(4) 1 d D . P A 1
N008 N 0.5420(5) 0.24294(15) 0.5277(9) 0.0422(10) Uani 1 1 d . . . . .
N009 N 0.5403(5) 0.77348(14) 0.5234(9) 0.0402(10) Uani 1 1 d . . . . .
C00A C 0.5391(7) 0.45339(18) 0.5235(11) 0.0403(12) Uani 1 1 d . . . . .
C00E C 0.4644(3) 0.2156(2) 0.4655(5) 0.0501(19) Uani 1 1 d G U . . .
C013 C 0.4210(5) 0.1856(3) 0.5463(5) 0.099(3) Uani 1 1 d G U . . .
H013 H 0.443073 0.183482 0.637552 0.119 Uiso 1 1 calc R U . . .
C01L C 0.3448(5) 0.1588(3) 0.4907(6) 0.108(4) Uani 1 1 d G U . . .
H01L H 0.315786 0.138664 0.544750 0.130 Uiso 1 1 calc R U . . .
C017 C 0.3119(4) 0.1619(3) 0.3543(6) 0.072(3) Uani 1 1 d G U . . .
H017 H 0.260842 0.143975 0.317146 0.086 Uiso 1 1 calc R U . . .
C01D C 0.3552(4) 0.1920(3) 0.2736(4) 0.064(2) Uani 1 1 d G U . . .
H01D H 0.333185 0.194104 0.182341 0.076 Uiso 1 1 calc R U . . .
C016 C 0.4315(4) 0.2188(3) 0.3292(5) 0.065(2) Uani 1 1 d G U . . .
H016 H 0.460472 0.238923 0.275141 0.078 Uiso 1 1 calc R U . . .
C00F C 0.5564(4) 0.69513(16) 0.6456(5) 0.0462(19) Uani 1 1 d G . . . .
H00F H 0.568348 0.712383 0.725946 0.055 Uiso 1 1 calc R U . . .
C00V C 0.5573(4) 0.64378(16) 0.6459(6) 0.052(2) Uani 1 1 d G . . . .
H00V H 0.569800 0.626681 0.726420 0.062 Uiso 1 1 calc R U . . .
C00N C 0.5395(5) 0.61800(8) 0.5257(7) 0.0502(14) Uani 1 1 d G . . . .
C00K C 0.5209(4) 0.64356(15) 0.4053(6) 0.051(2) Uani 1 1 d G . . . .
H00K H 0.508956 0.626304 0.324976 0.061 Uiso 1 1 calc R U . . .
C00X C 0.5200(4) 0.69490(15) 0.4051(5) 0.0454(19) Uani 1 1 d G . . . .
H00X H 0.507504 0.712005 0.324500 0.055 Uiso 1 1 calc R U . . .
C00L C 0.5378(5) 0.72069(8) 0.5252(6) 0.0405(12) Uani 1 1 d G . . . .
C00G C 0.5403(4) 0.29498(7) 0.5219(6) 0.0330(10) Uani 1 1 d G . . . .
C00R C 0.6216(3) 0.32073(14) 0.5515(6) 0.0432(18) Uani 1 1 d G . . . .
H00R H 0.676079 0.303599 0.570278 0.052 Uiso 1 1 calc R U . . .
C00T C 0.6213(3) 0.37207(14) 0.5529(6) 0.0354(15) Uani 1 1 d G . . . .
H00T H 0.675702 0.389299 0.572730 0.043 Uiso 1 1 calc R U . . .
C00D C 0.5398(4) 0.39768(7) 0.5249(7) 0.0382(11) Uani 1 1 d G . . . .
C00C C 0.4586(3) 0.37193(14) 0.4953(6) 0.047(2) Uani 1 1 d G . . . .
H00C H 0.404058 0.389063 0.476496 0.057 Uiso 1 1 calc R U . . .
C00B C 0.4588(3) 0.32059(14) 0.4938(5) 0.0329(15) Uani 1 1 d G . . . .
H00B H 0.404434 0.303363 0.474042 0.040 Uiso 1 1 calc R U . . .
C00H C 0.5939(6) 0.5360(3) 0.4535(9) 0.049(2) Uani 1 1 d D . . . .
C00I C 0.7024(3) 0.77708(19) 0.6037(6) 0.056(2) Uani 1 1 d G . . . .
H00I H 0.708152 0.745907 0.567551 0.068 Uiso 1 1 calc R U . . .
C018 C 0.7788(3) 0.8019(3) 0.6679(7) 0.078(4) Uani 1 1 d G . . . .
H018 H 0.835655 0.787369 0.674680 0.094 Uiso 1 1 calc R U . . .
C01F C 0.7702(4) 0.8485(3) 0.7220(7) 0.089(4) Uani 1 1 d G . . . .
H01F H 0.821295 0.865144 0.764933 0.107 Uiso 1 1 calc R U . . .
C012 C 0.6852(5) 0.87028(19) 0.7119(7) 0.070(3) Uani 1 1 d G . . . .
H012 H 0.679432 0.901455 0.748057 0.084 Uiso 1 1 calc R U . . .
C010 C 0.6088(3) 0.84544(19) 0.6477(7) 0.058(2) Uani 1 1 d G . . . .
H010 H 0.551928 0.859994 0.640928 0.069 Uiso 1 1 calc R U . . .
C00O C 0.6174(3) 0.79884(18) 0.5936(5) 0.0443(19) Uani 1 1 d G . . . .
C00J C 0.4643(3) 0.79938(18) 0.4500(5) 0.0406(17) Uani 1 1 d G . . . .
C00U C 0.4767(3) 0.84540(18) 0.3951(7) 0.054(2) Uani 1 1 d G . . . .
H00U H 0.534761 0.858464 0.401437 0.065 Uiso 1 1 calc R U . . .
C01B C 0.4025(5) 0.87190(17) 0.3307(7) 0.076(3) Uani 1 1 d G . . . .
H01B H 0.410784 0.902694 0.293958 0.091 Uiso 1 1 calc R U . . .
C00Z C 0.3157(4) 0.8524(2) 0.3212(7) 0.072(3) Uani 1 1 d G . . . .
H00Z H 0.266020 0.870109 0.278160 0.086 Uiso 1 1 calc R U . . .
C00Q C 0.3033(3) 0.8064(2) 0.3762(6) 0.062(3) Uani 1 1 d G . . . .
H00Q H 0.245233 0.793295 0.369844 0.074 Uiso 1 1 calc R U . . .
C019 C 0.3775(3) 0.77986(18) 0.4406(6) 0.0489(19) Uani 1 1 d G . . . .
H019 H 0.369210 0.749065 0.477324 0.059 Uiso 1 1 calc R U . . .
C00M C 0.5397(8) 0.56191(18) 0.5244(12) 0.0482(14) Uani 1 1 d . . . . .
C00W C 0.6244(3) 0.21527(18) 0.5828(5) 0.0353(16) Uani 1 1 d G . . . .
C01I C 0.6809(4) 0.1952(2) 0.5012(4) 0.059(2) Uani 1 1 d G . . . .
H01I H 0.666830 0.198954 0.408820 0.071 Uiso 1 1 calc R U . . .
C014 C 0.7586(4) 0.1696(2) 0.5575(5) 0.062(2) Uani 1 1 d G . . . .
H014 H 0.796373 0.156245 0.502906 0.074 Uiso 1 1 calc R U . . .
C011 C 0.7797(4) 0.1641(3) 0.6956(6) 0.057(2) Uani 1 1 d G . . . .
H011 H 0.831583 0.146970 0.733294 0.069 Uiso 1 1 calc R U . . .
C00S C 0.7231(4) 0.1841(3) 0.7772(4) 0.087(4) Uani 1 1 d G . . . .
H00S H 0.737250 0.180403 0.869598 0.104 Uiso 1 1 calc R U . . .
C00P C 0.6455(4) 0.2097(3) 0.7209(5) 0.082(4) Uani 1 1 d G . . . .
H00P H 0.607707 0.223113 0.775515 0.099 Uiso 1 1 calc R U . . .
C00Y C 0.4839(6) 0.5337(3) 0.5944(9) 0.047(2) Uani 1 1 d D . . . .
O015 O 0.7905(6) 0.5496(4) 0.2047(10) 0.0440(18) Uani 0.25 1 d . U P A 1
C01A C 0.7621(9) 0.5046(6) 0.2298(13) 0.039(2) Uani 0.25 1 d . U P A 1
O01C O 0.7867(7) 0.4646(5) 0.1925(11) 0.050(2) Uani 0.25 1 d . U P A 1
C01E C 0.8649(10) 0.5484(7) 0.1184(15) 0.051(2) Uani 0.25 1 d . U P A 1
H01A H 0.857658 0.519515 0.060913 0.061 Uiso 0.25 1 calc R U P A 1
H01C H 0.861230 0.577610 0.062454 0.061 Uiso 0.25 1 calc R U P A 1
C01G C 0.4834(5) 0.4808(3) 0.5926(8) 0.0371(16) Uani 1 1 d D . . . .
C4 C 0.1322(15) 0.5515(8) 0.807(3) 0.077(4) Uani 0.25 1 d . U P A 3
H4A H 0.132965 0.572473 0.730740 0.116 Uiso 0.25 1 calc R U P A 3
H4B H 0.081840 0.560194 0.849503 0.116 Uiso 0.25 1 calc R U P A 3
H4C H 0.126296 0.517655 0.777989 0.116 Uiso 0.25 1 calc R U P A 3
O1 O 0.2875(12) 0.4718(8) 0.8532(19) 0.090(4) Uani 0.25 1 d . U P A 3
C3 C 0.2148(16) 0.5575(9) 0.899(3) 0.084(3) Uani 0.25 1 d . U P A 3
H3A H 0.217061 0.590171 0.939094 0.101 Uiso 0.25 1 calc R U P A 3
H3B H 0.218207 0.533249 0.970565 0.101 Uiso 0.25 1 calc R U P A 3
O4 O 0.2851(11) 0.5515(6) 0.8330(18) 0.080(3) Uani 0.25 1 d . U P A 3
C6 C 0.3138(17) 0.5060(9) 0.805(3) 0.076(3) Uani 0.25 1 d . U P A 3
S1 S 0.7049(3) 0.50744(13) 0.3142(5) 0.0556(11) Uani 0.314(4) 1 d D . P A 3
N5 N 0.6609(3) 0.56058(15) 0.3731(4) 0.0416(10) Uani 0.314(4) 1 d D . P A 3
N4 N 0.6631(3) 0.4573(2) 0.3728(5) 0.0569(13) Uani 0.314(4) 1 d D . P A 3
C9 C 0.3743(2) 0.50673(10) 0.7384(4) 0.0437(8) Uani 0.314(4) 1 d D . P A 3
S0 S 0.4215(3) 0.55877(17) 0.6788(4) 0.0497(11) Uani 0.314(4) 1 d D . P A 3
C1 C 0.4208(3) 0.45809(19) 0.6796(4) 0.0398(12) Uani 0.314(4) 1 d D . P A 3
H1 H 0.411169 0.424851 0.695762 0.048 Uiso 0.314(4) 1 calc R U P A 3
S6 S 0.7049(3) 0.50744(13) 0.3142(5) 0.0556(11) Uani 0.153(4) 1 d D . P A 4
C2 C 0.4215(3) 0.55877(17) 0.6788(4) 0.0497(11) Uani 0.153(4) 1 d D . P A 4
H2 H 0.411738 0.592084 0.693647 0.060 Uiso 0.153(4) 1 calc R U P A 4
N7 N 0.6631(3) 0.4573(2) 0.3728(5) 0.0569(13) Uani 0.153(4) 1 d D . P A 4
C10 C 0.3743(2) 0.50673(10) 0.7384(4) 0.0437(8) Uani 0.153(4) 1 d D . P A 4
S3 S 0.4208(3) 0.45809(19) 0.6796(4) 0.0398(12) Uani 0.153(4) 1 d D . P A 4
N6 N 0.6609(3) 0.56058(15) 0.3731(4) 0.0416(10) Uani 0.153(4) 1 d D . P A 4
C7 C 0.7049(3) 0.50744(13) 0.3142(5) 0.0556(11) Uani 0.283(4) 1 d D . P A 2
N8 N 0.4215(3) 0.55877(17) 0.6788(4) 0.0497(11) Uani 0.283(4) 1 d D . P A 2
C5 C 0.6631(3) 0.4573(2) 0.3728(5) 0.0569(13) Uani 0.283(4) 1 d D . P A 2
H5 H 0.676663 0.424182 0.361675 0.068 Uiso 0.283(4) 1 calc R U P A 2
S2 S 0.3743(2) 0.50673(10) 0.7384(4) 0.0437(8) Uani 0.283(4) 1 d D . P A 2
N9 N 0.4208(3) 0.45809(19) 0.6796(4) 0.0398(12) Uani 0.283(4) 1 d D . P A 2
S4 S 0.6609(3) 0.56058(15) 0.3731(4) 0.0416(10) Uani 0.283(4) 1 d D . P A 2
C8 C 0.9548(12) 0.5466(8) 0.210(2) 0.067(4) Uani 0.25 1 d . U P A 1
H8A H 0.962995 0.576302 0.262171 0.100 Uiso 0.25 1 calc R U P A 1
H8B H 1.002340 0.543894 0.157347 0.100 Uiso 0.25 1 calc R U P A 1
H8C H 0.956539 0.518562 0.267947 0.100 Uiso 0.25 1 calc R U P A 1
C4A C 0.1322(15) 0.5515(8) 0.807(3) 0.077(4) Uani 0.25 1 d . U P A 4
H4AA H 0.138992 0.565294 0.721886 0.116 Uiso 0.25 1 calc R U P A 4
H4AB H 0.083946 0.568099 0.840193 0.116 Uiso 0.25 1 calc R U P A 4
H4AC H 0.118162 0.516929 0.796151 0.116 Uiso 0.25 1 calc R U P A 4
O1A O 0.2875(12) 0.4718(8) 0.8532(19) 0.090(4) Uani 0.25 1 d . U P A 4
C3A C 0.2148(16) 0.5575(9) 0.899(3) 0.084(3) Uani 0.25 1 d . U P A 4
H3AA H 0.217061 0.590171 0.939094 0.101 Uiso 0.25 1 calc R U P A 4
H3AB H 0.218207 0.533249 0.970565 0.101 Uiso 0.25 1 calc R U P A 4
O4A O 0.2851(11) 0.5515(6) 0.8330(18) 0.080(3) Uani 0.25 1 d . U P A 4
C6A C 0.3138(17) 0.5060(9) 0.805(3) 0.076(3) Uani 0.25 1 d . U P A 4
C11 C 0.7621(9) 0.5046(6) 0.2298(13) 0.039(2) Uani 0.25 1 d . U P A 2
O0 O 0.7905(6) 0.5496(4) 0.2047(10) 0.0440(18) Uani 0.25 1 d . U P A 2
O01D O 0.7867(7) 0.4646(5) 0.1925(11) 0.050(2) Uani 0.25 1 d . U P A 2
C12 C 0.8649(10) 0.5484(7) 0.1184(15) 0.051(2) Uani 0.25 1 d . U P A 2
H12A H 0.857658 0.519515 0.060913 0.061 Uiso 0.25 1 calc R U P A 2
H12B H 0.861230 0.577610 0.062454 0.061 Uiso 0.25 1 calc R U P A 2
C8A C 0.9548(12) 0.5466(8) 0.210(2) 0.067(4) Uani 0.25 1 d . U P A 2
H8AA H 0.976546 0.513376 0.224251 0.100 Uiso 0.25 1 d R U P A 2
H8AB H 0.948356 0.561286 0.293761 0.100 Uiso 0.25 1 d R U P A 2
H8AC H 0.997156 0.565506 0.169051 0.100 Uiso 0.25 1 d 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
C001 C003 1.730(6) . ?
C001 S004 1.647(6) . ?
C001 C01A 1.312(14) . ?
S002 N005 1.730(6) . ?
S002 N007 1.647(6) . ?
C003 H003 0.9300 . ?
C003 C00H 1.546(11) . ?
S004 C006 1.540(12) . ?
N005 C00Y 1.528(11) . ?
C006 C00A 1.417(14) . ?
C006 C00H 1.481(10) . ?
C006 N4 1.540(12) . ?
C006 N7 1.540(12) . ?
C006 C5 1.540(12) . ?
N007 C01G 1.521(10) . ?
N008 C00E 1.431(8) . ?
N008 C00G 1.410(4) . ?
N008 C00W 1.470(8) . ?
N009 C00L 1.430(4) . ?
N009 C00O 1.425(8) . ?
N009 C00J 1.434(8) . ?
C00A C00D 1.508(5) . ?
C00A C01G 1.390(12) . ?
C00E C013 1.3900 . ?
C00E C016 1.3900 . ?
C013 H013 0.9300 . ?
C013 C01L 1.3900 . ?
C01L H01L 0.9300 . ?
C01L C017 1.3900 . ?
C017 H017 0.9300 . ?
C017 C01D 1.3900 . ?
C01D H01D 0.9300 . ?
C01D C016 1.3900 . ?
C016 H016 0.9300 . ?
C00F H00F 0.9300 . ?
C00F C00V 1.3900 . ?
C00F C00L 1.3900 . ?
C00V H00V 0.9300 . ?
C00V C00N 1.3900 . ?
C00N C00K 1.3900 . ?
C00N C00M 1.518(5) . ?
C00K H00K 0.9300 . ?
C00K C00X 1.3900 . ?
C00X H00X 0.9300 . ?
C00X C00L 1.3900 . ?
C00G C00R 1.3900 . ?
C00G C00B 1.3900 . ?
C00R H00R 0.9300 . ?
C00R C00T 1.3900 . ?
C00T H00T 0.9300 . ?
C00T C00D 1.3900 . ?
C00D C00C 1.3900 . ?
C00C H00C 0.9300 . ?
C00C C00B 1.3900 . ?
C00B H00B 0.9300 . ?
C00H C00M 1.366(16) . ?
C00H N5 1.546(11) . ?
C00H N6 1.546(11) . ?
C00H S4 1.546(11) . ?
C00I H00I 0.9300 . ?
C00I C018 1.3900 . ?
C00I C00O 1.3900 . ?
C018 H018 0.9300 . ?
C018 C01F 1.3900 . ?
C01F H01F 0.9300 . ?
C01F C012 1.3900 . ?
C012 H012 0.9300 . ?
C012 C010 1.3900 . ?
C010 H010 0.9300 . ?
C010 C00O 1.3900 . ?
C00J C00U 1.3900 . ?
C00J C019 1.3900 . ?
C00U H00U 0.9300 . ?
C00U C01B 1.3900 . ?
C01B H01B 0.9300 . ?
C01B C00Z 1.3900 . ?
C00Z H00Z 0.9300 . ?
C00Z C00Q 1.3900 . ?
C00Q H00Q 0.9300 . ?
C00Q C019 1.3900 . ?
C019 H019 0.9300 . ?
C00M C00Y 1.408(15) . ?
C00W C01I 1.3900 . ?
C00W C00P 1.3900 . ?
C01I H01I 0.9300 . ?
C01I C014 1.3900 . ?
C014 H014 0.9300 . ?
C014 C011 1.3900 . ?
C011 H011 0.9300 . ?
C011 C00S 1.3900 . ?
C00S H00S 0.9300 . ?
C00S C00P 1.3900 . ?
C00P H00P 0.9300 . ?
C00Y C01G 1.433(11) . ?
C00Y S0 1.528(11) . ?
C00Y C2 1.528(11) . ?
C00Y N8 1.528(11) . ?
O015 C01A 1.33(2) . ?
O015 C01E 1.528(15) . ?
C01A O01C 1.22(2) . ?
C01E H01A 0.9700 . ?
C01E H01C 0.9700 . ?
C01E C8 1.50(2) . ?
C01G C1 1.521(10) . ?
C01G S3 1.521(10) . ?
C01G N9 1.521(10) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C3 1.43(4) . ?
O1 C6 1.15(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 O4 1.35(3) . ?
O4 C6 1.35(3) . ?
C6 C9 1.22(2) . ?
S1 N5 1.730(6) . ?
S1 N4 1.647(6) . ?
C9 S0 1.730(6) . ?
C9 C1 1.647(6) . ?
C1 H1 0.9300 . ?
S6 N7 1.647(6) . ?
S6 N6 1.730(6) . ?
C2 H2 0.9300 . ?
C2 C10 1.730(6) . ?
C10 S3 1.647(6) . ?
C10 C6A 1.22(2) . ?
C7 C5 1.647(6) . ?
C7 S4 1.730(6) . ?
C7 C11 1.312(14) . ?
N8 S2 1.730(6) . ?
C5 H5 0.9300 . ?
S2 N9 1.647(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C4A C3A 1.43(4) . ?
O1A C6A 1.15(3) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A O4A 1.35(3) . ?
O4A C6A 1.35(3) . ?
C11 O0 1.33(2) . ?
C11 O01D 1.22(2) . ?
O0 C12 1.528(15) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C8A 1.50(2) . ?
C8A H8AA 0.9601 . ?
C8A H8AB 0.9598 . ?
C8A H8AC 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
S004 C001 C003 111.8(4) . . ?
C01A C001 C003 127.0(8) . . ?
C01A C001 S004 121.1(8) . . ?
N007 S002 N005 107.6(3) . . ?
C001 C003 H003 130.9 . . ?
C00H C003 C001 98.2(4) . . ?
C00H C003 H003 130.9 . . ?
C006 S004 C001 99.5(5) . . ?
C00Y N005 S002 99.1(4) . . ?
C00A C006 S004 122.8(6) . . ?
C00A C006 C00H 121.1(8) . . ?
C00A C006 N4 122.8(6) . . ?
C00A C006 N7 122.8(6) . . ?
C00A C006 C5 122.8(6) . . ?
C00H C006 S004 116.0(8) . . ?
C00H C006 N4 116.0(8) . . ?
C00H C006 N7 116.0(8) . . ?
C00H C006 C5 116.0(8) . . ?
C01G N007 S002 103.1(4) . . ?
C00E N008 C00W 118.1(4) . . ?
C00G N008 C00E 119.3(6) . . ?
C00G N008 C00W 122.2(6) . . ?
C00L N009 C00J 118.3(6) . . ?
C00O N009 C00L 119.8(6) . . ?
C00O N009 C00J 121.9(3) . . ?
C006 C00A C00D 122.2(8) . . ?
C01G C00A C006 115.6(5) . . ?
C01G C00A C00D 122.2(8) . . ?
C013 C00E N008 117.9(5) . . ?
C013 C00E C016 120.0 . . ?
C016 C00E N008 122.1(5) . . ?
C00E C013 H013 120.0 . . ?
C00E C013 C01L 120.0 . . ?
C01L C013 H013 120.0 . . ?
C013 C01L H01L 120.0 . . ?
C017 C01L C013 120.0 . . ?
C017 C01L H01L 120.0 . . ?
C01L C017 H017 120.0 . . ?
C01L C017 C01D 120.0 . . ?
C01D C017 H017 120.0 . . ?
C017 C01D H01D 120.0 . . ?
C016 C01D C017 120.0 . . ?
C016 C01D H01D 120.0 . . ?
C00E C016 H016 120.0 . . ?
C01D C016 C00E 120.0 . . ?
C01D C016 H016 120.0 . . ?
C00V C00F H00F 120.0 . . ?
C00V C00F C00L 120.0 . . ?
C00L C00F H00F 120.0 . . ?
C00F C00V H00V 120.0 . . ?
C00N C00V C00F 120.0 . . ?
C00N C00V H00V 120.0 . . ?
C00V C00N C00K 120.0 . . ?
C00V C00N C00M 120.7(6) . . ?
C00K C00N C00M 119.3(6) . . ?
C00N C00K H00K 120.0 . . ?
C00X C00K C00N 120.0 . . ?
C00X C00K H00K 120.0 . . ?
C00K C00X H00X 120.0 . . ?
C00K C00X C00L 120.0 . . ?
C00L C00X H00X 120.0 . . ?
C00F C00L N009 120.4(5) . . ?
C00X C00L N009 119.5(5) . . ?
C00X C00L C00F 120.0 . . ?
C00R C00G N008 118.9(5) . . ?
C00R C00G C00B 120.0 . . ?
C00B C00G N008 121.1(5) . . ?
C00G C00R H00R 120.0 . . ?
C00T C00R C00G 120.0 . . ?
C00T C00R H00R 120.0 . . ?
C00R C00T H00T 120.0 . . ?
C00R C00T C00D 120.0 . . ?
C00D C00T H00T 120.0 . . ?
C00T C00D C00A 120.4(5) . . ?
C00C C00D C00A 119.6(5) . . ?
C00C C00D C00T 120.0 . . ?
C00D C00C H00C 120.0 . . ?
C00B C00C C00D 120.0 . . ?
C00B C00C H00C 120.0 . . ?
C00G C00B H00B 120.0 . . ?
C00C C00B C00G 120.0 . . ?
C00C C00B H00B 120.0 . . ?
C006 C00H C003 114.5(7) . . ?
C006 C00H N5 114.5(7) . . ?
C006 C00H N6 114.5(7) . . ?
C006 C00H S4 114.5(7) . . ?
C00M C00H C003 123.5(6) . . ?
C00M C00H C006 122.0(8) . . ?
C00M C00H N5 123.5(6) . . ?
C00M C00H N6 123.5(6) . . ?
C00M C00H S4 123.5(6) . . ?
C018 C00I H00I 120.0 . . ?
C018 C00I C00O 120.0 . . ?
C00O C00I H00I 120.0 . . ?
C00I C018 H018 120.0 . . ?
C01F C018 C00I 120.0 . . ?
C01F C018 H018 120.0 . . ?
C018 C01F H01F 120.0 . . ?
C012 C01F C018 120.0 . . ?
C012 C01F H01F 120.0 . . ?
C01F C012 H012 120.0 . . ?
C010 C012 C01F 120.0 . . ?
C010 C012 H012 120.0 . . ?
C012 C010 H010 120.0 . . ?
C012 C010 C00O 120.0 . . ?
C00O C010 H010 120.0 . . ?
C00I C00O N009 119.1(4) . . ?
C010 C00O N009 120.9(4) . . ?
C010 C00O C00I 120.0 . . ?
C00U C00J N009 119.9(4) . . ?
C00U C00J C019 120.0 . . ?
C019 C00J N009 120.0(4) . . ?
C00J C00U H00U 120.0 . . ?
C00J C00U C01B 120.0 . . ?
C01B C00U H00U 120.0 . . ?
C00U C01B H01B 120.0 . . ?
C00Z C01B C00U 120.0 . . ?
C00Z C01B H01B 120.0 . . ?
C01B C00Z H00Z 120.0 . . ?
C01B C00Z C00Q 120.0 . . ?
C00Q C00Z H00Z 120.0 . . ?
C00Z C00Q H00Q 120.0 . . ?
C019 C00Q C00Z 120.0 . . ?
C019 C00Q H00Q 120.0 . . ?
C00J C019 H019 120.0 . . ?
C00Q C019 C00J 120.0 . . ?
C00Q C019 H019 120.0 . . ?
C00H C00M C00N 121.4(9) . . ?
C00H C00M C00Y 116.3(5) . . ?
C00Y C00M C00N 122.3(10) . . ?
C01I C00W N008 121.9(5) . . ?
C01I C00W C00P 120.0 . . ?
C00P C00W N008 118.1(5) . . ?
C00W C01I H01I 120.0 . . ?
C014 C01I C00W 120.0 . . ?
C014 C01I H01I 120.0 . . ?
C01I C014 H014 120.0 . . ?
C01I C014 C011 120.0 . . ?
C011 C014 H014 120.0 . . ?
C014 C011 H011 120.0 . . ?
C00S C011 C014 120.0 . . ?
C00S C011 H011 120.0 . . ?
C011 C00S H00S 120.0 . . ?
C011 C00S C00P 120.0 . . ?
C00P C00S H00S 120.0 . . ?
C00W C00P H00P 120.0 . . ?
C00S C00P C00W 120.0 . . ?
C00S C00P H00P 120.0 . . ?
C00M C00Y N005 120.8(7) . . ?
C00M C00Y C01G 122.5(8) . . ?
C00M C00Y S0 120.8(7) . . ?
C00M C00Y C2 120.8(7) . . ?
C00M C00Y N8 120.8(7) . . ?
C01G C00Y N005 116.6(7) . . ?
C01G C00Y S0 116.6(7) . . ?
C01G C00Y C2 116.6(7) . . ?
C01G C00Y N8 116.6(7) . . ?
C01A O015 C01E 112.2(12) . . ?
C001 C01A O015 109.7(13) . . ?
O01C C01A C001 121.2(14) . . ?
O01C C01A O015 128.9(13) . . ?
O015 C01E H01A 110.1 . . ?
O015 C01E H01C 110.1 . . ?
H01A C01E H01C 108.4 . . ?
C8 C01E O015 108.2(12) . . ?
C8 C01E H01A 110.1 . . ?
C8 C01E H01C 110.1 . . ?
C00A C01G N007 123.9(6) . . ?
C00A C01G C00Y 122.5(7) . . ?
C00A C01G C1 123.9(6) . . ?
C00A C01G S3 123.9(6) . . ?
C00A C01G N9 123.9(6) . . ?
C00Y C01G N007 113.5(7) . . ?
C00Y C01G C1 113.5(7) . . ?
C00Y C01G S3 113.5(7) . . ?
C00Y C01G N9 113.5(7) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
O4 C3 C4 109(2) . . ?
O4 C3 H3A 110.0 . . ?
O4 C3 H3B 110.0 . . ?
C6 O4 C3 121.2(19) . . ?
O1 C6 O4 120(2) . . ?
O1 C6 C9 126(2) . . ?
C9 C6 O4 113.3(19) . . ?
N4 S1 N5 111.8(4) . . ?
C00H N5 S1 98.2(4) . . ?
C006 N4 S1 99.5(5) . . ?
C6 C9 S0 126.4(12) . . ?
C6 C9 C1 125.9(12) . . ?
C1 C9 S0 107.6(3) . . ?
C00Y S0 C9 99.1(4) . . ?
C01G C1 C9 103.1(4) . . ?
C01G C1 H1 128.5 . . ?
C9 C1 H1 128.5 . . ?
N7 S6 N6 111.8(4) . . ?
C00Y C2 H2 130.4 . . ?
C00Y C2 C10 99.1(4) . . ?
C10 C2 H2 130.4 . . ?
C006 N7 S6 99.5(5) . . ?
S3 C10 C2 107.6(3) . . ?
C6A C10 C2 126.4(12) . . ?
C6A C10 S3 125.9(12) . . ?
C01G S3 C10 103.1(4) . . ?
C00H N6 S6 98.2(4) . . ?
C5 C7 S4 111.8(4) . . ?
C11 C7 C5 121.1(8) . . ?
C11 C7 S4 127.0(8) . . ?
C00Y N8 S2 99.1(4) . . ?
C006 C5 C7 99.5(5) . . ?
C006 C5 H5 130.3 . . ?
C7 C5 H5 130.3 . . ?
N9 S2 N8 107.6(3) . . ?
C01G N9 S2 103.1(4) . . ?
C00H S4 C7 98.2(4) . . ?
C01E C8 H8A 109.5 . . ?
C01E C8 H8B 109.5 . . ?
C01E C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
C4A C3A H3AA 110.0 . . ?
C4A C3A H3AB 110.0 . . ?
H3AA C3A H3AB 108.4 . . ?
O4A C3A C4A 109(2) . . ?
O4A C3A H3AA 110.0 . . ?
O4A C3A H3AB 110.0 . . ?
C6A O4A C3A 121.2(19) . . ?
C10 C6A O4A 113.3(19) . . ?
O1A C6A C10 126(2) . . ?
O1A C6A O4A 120(2) . . ?
C7 C11 O0 109.7(13) . . ?
O01D C11 C7 121.2(14) . . ?
O01D C11 O0 128.9(13) . . ?
C11 O0 C12 112.2(12) . . ?
O0 C12 H12A 110.1 . . ?
O0 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
C8A C12 O0 108.2(12) . . ?
C8A C12 H12A 110.1 . . ?
C8A C12 H12B 110.1 . . ?
C12 C8A H8AA 111.7 . . ?
C12 C8A H8AB 108.7 . . ?
C12 C8A H8AC 107.9 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C001 C003 C00H C006 1.1(7) . . . . ?
C001 C003 C00H C00M 179.4(8) . . . . ?
C001 S004 C006 C00A -179.9(8) . . . . ?
C001 S004 C006 C00H -3.1(7) . . . . ?
S002 N005 C00Y C00M -179.2(7) . . . . ?
S002 N005 C00Y C01G -0.2(6) . . . . ?
S002 N007 C01G C00A 178.7(7) . . . . ?
S002 N007 C01G C00Y 2.1(6) . . . . ?
C003 C001 S004 C006 3.7(5) . . . . ?
C003 C001 C01A O015 6.6(14) . . . . ?
C003 C001 C01A O01C -178.0(9) . . . . ?
C003 C00H C00M C00N 1.9(14) . . . . ?
C003 C00H C00M C00Y -178.7(6) . . . . ?
S004 C001 C003 C00H -3.1(5) . . . . ?
S004 C001 C01A O015 -175.8(7) . . . . ?
S004 C001 C01A O01C -0.5(16) . . . . ?
S004 C006 C00A C00D -2.3(13) . . . . ?
S004 C006 C00A C01G 177.9(6) . . . . ?
S004 C006 C00H C003 1.3(9) . . . . ?
S004 C006 C00H C00M -177.0(8) . . . . ?
N005 S002 N007 C01G -2.2(5) . . . . ?
N005 C00Y C01G N007 -1.3(8) . . . . ?
N005 C00Y C01G C00A -177.9(7) . . . . ?
C006 C00A C00D C00T 49.8(10) . . . . ?
C006 C00A C00D C00C -128.9(7) . . . . ?
C006 C00A C01G N007 -177.9(5) . . . . ?
C006 C00A C01G C00Y -1.7(13) . . . . ?
C006 C00A C01G C1 -177.9(5) . . . . ?
C006 C00A C01G S3 -177.9(5) . . . . ?
C006 C00A C01G N9 -177.9(5) . . . . ?
C006 C00H C00M C00N 180.0(7) . . . . ?
C006 C00H C00M C00Y -0.6(14) . . . . ?
C006 C00H N5 S1 1.1(7) . . . . ?
C006 C00H N6 S6 1.1(7) . . . . ?
C006 C00H S4 C7 1.1(7) . . . . ?
N007 S002 N005 C00Y 1.5(5) . . . . ?
N008 C00E C013 C01L 179.3(7) . . . . ?
N008 C00E C016 C01D -179.3(7) . . . . ?
N008 C00G C00R C00T -176.8(7) . . . . ?
N008 C00G C00B C00C 176.7(7) . . . . ?
N008 C00W C01I C014 179.5(5) . . . . ?
N008 C00W C00P C00S -179.5(5) . . . . ?
N009 C00J C00U C01B -176.2(6) . . . . ?
N009 C00J C019 C00Q 176.2(6) . . . . ?
C00A C006 C00H C003 178.2(8) . . . . ?
C00A C006 C00H C00M -0.1(13) . . . . ?
C00A C006 C00H N5 178.2(8) . . . . ?
C00A C006 C00H N6 178.2(8) . . . . ?
C00A C006 C00H S4 178.2(8) . . . . ?
C00A C006 N4 S1 -179.9(8) . . . . ?
C00A C006 N7 S6 -179.9(8) . . . . ?
C00A C006 C5 C7 -179.9(8) . . . . ?
C00A C00D C00C C00B 178.8(7) . . . . ?
C00A C01G C1 C9 178.7(6) . . . . ?
C00A C01G S3 C10 178.7(6) . . . . ?
C00A C01G N9 S2 178.7(6) . . . . ?
C00E N008 C00G C00R -163.9(6) . . . . ?
C00E N008 C00G C00B 19.3(10) . . . . ?
C00E N008 C00W C01I 75.9(9) . . . . ?
C00E N008 C00W C00P -104.6(8) . . . . ?
C00E C013 C01L C017 0.0 . . . . ?
C013 C00E C016 C01D 0.0 . . . . ?
C013 C01L C017 C01D 0.0 . . . . ?
C01L C017 C01D C016 0.0 . . . . ?
C017 C01D C016 C00E 0.0 . . . . ?
C016 C00E C013 C01L 0.0 . . . . ?
C00F C00V C00N C00K 0.0 . . . . ?
C00F C00V C00N C00M -179.6(8) . . . . ?
C00V C00F C00L N009 -177.4(7) . . . . ?
C00V C00F C00L C00X 0.0 . . . . ?
C00V C00N C00K C00X 0.0 . . . . ?
C00V C00N C00M C00H -124.0(8) . . . . ?
C00V C00N C00M C00Y 56.6(11) . . . . ?
C00N C00K C00X C00L 0.0 . . . . ?
C00N C00M C00Y N005 -1.5(13) . . . . ?
C00N C00M C00Y C01G 179.6(7) . . . . ?
C00N C00M C00Y S0 -1.5(13) . . . . ?
C00N C00M C00Y C2 -1.5(13) . . . . ?
C00N C00M C00Y N8 -1.5(13) . . . . ?
C00K C00N C00M C00H 56.3(11) . . . . ?
C00K C00N C00M C00Y -123.0(8) . . . . ?
C00K C00X C00L N009 177.5(7) . . . . ?
C00K C00X C00L C00F 0.0 . . . . ?
C00L N009 C00O C00I 32.5(10) . . . . ?
C00L N009 C00O C010 -149.7(6) . . . . ?
C00L N009 C00J C00U -151.4(6) . . . . ?
C00L N009 C00J C019 32.4(10) . . . . ?
C00L C00F C00V C00N 0.0 . . . . ?
C00G N008 C00E C013 -118.9(8) . . . . ?
C00G N008 C00E C016 60.4(10) . . . . ?
C00G N008 C00W C01I -97.3(8) . . . . ?
C00G N008 C00W C00P 82.2(9) . . . . ?
C00G C00R C00T C00D 0.0 . . . . ?
C00R C00G C00B C00C 0.0 . . . . ?
C00R C00T C00D C00A -178.7(7) . . . . ?
C00R C00T C00D C00C 0.0 . . . . ?
C00T C00D C00C C00B 0.0 . . . . ?
C00D C00A C01G N007 2.2(12) . . . . ?
C00D C00A C01G C00Y 178.5(7) . . . . ?
C00D C00A C01G C1 2.2(12) . . . . ?
C00D C00A C01G S3 2.2(12) . . . . ?
C00D C00A C01G N9 2.2(12) . . . . ?
C00D C00C C00B C00G 0.0 . . . . ?
C00B C00G C00R C00T 0.0 . . . . ?
C00H C006 C00A C00D -178.9(7) . . . . ?
C00H C006 C00A C01G 1.3(13) . . . . ?
C00H C006 N4 S1 -3.1(7) . . . . ?
C00H C006 N7 S6 -3.1(7) . . . . ?
C00H C006 C5 C7 -3.1(7) . . . . ?
C00H C00M C00Y N005 179.1(6) . . . . ?
C00H C00M C00Y C01G 0.2(14) . . . . ?
C00H C00M C00Y S0 179.1(6) . . . . ?
C00H C00M C00Y C2 179.1(6) . . . . ?
C00H C00M C00Y N8 179.1(6) . . . . ?
C00I C018 C01F C012 0.0 . . . . ?
C018 C00I C00O N009 177.9(6) . . . . ?
C018 C00I C00O C010 0.0 . . . . ?
C018 C01F C012 C010 0.0 . . . . ?
C01F C012 C010 C00O 0.0 . . . . ?
C012 C010 C00O N009 -177.8(6) . . . . ?
C012 C010 C00O C00I 0.0 . . . . ?
C00O N009 C00L C00F 50.5(9) . . . . ?
C00O N009 C00L C00X -126.9(7) . . . . ?
C00O N009 C00J C00U 28.5(10) . . . . ?
C00O N009 C00J C019 -147.7(6) . . . . ?
C00O C00I C018 C01F 0.0 . . . . ?
C00J N009 C00L C00F -129.5(6) . . . . ?
C00J N009 C00L C00X 53.0(9) . . . . ?
C00J N009 C00O C00I -147.4(6) . . . . ?
C00J N009 C00O C010 30.4(10) . . . . ?
C00J C00U C01B C00Z 0.0 . . . . ?
C00U C00J C019 C00Q 0.0 . . . . ?
C00U C01B C00Z C00Q 0.0 . . . . ?
C01B C00Z C00Q C019 0.0 . . . . ?
C00Z C00Q C019 C00J 0.0 . . . . ?
C019 C00J C00U C01B 0.0 . . . . ?
C00M C00N C00K C00X 179.7(8) . . . . ?
C00M C00H N5 S1 179.4(8) . . . . ?
C00M C00H N6 S6 179.4(8) . . . . ?
C00M C00H S4 C7 179.4(8) . . . . ?
C00M C00Y C01G N007 177.6(7) . . . . ?
C00M C00Y C01G C00A 1.1(11) . . . . ?
C00M C00Y C01G C1 177.6(7) . . . . ?
C00M C00Y C01G S3 177.6(7) . . . . ?
C00M C00Y C01G N9 177.6(7) . . . . ?
C00M C00Y S0 C9 -179.2(7) . . . . ?
C00M C00Y C2 C10 -179.2(7) . . . . ?
C00M C00Y N8 S2 -179.2(7) . . . . ?
C00W N008 C00E C013 67.6(9) . . . . ?
C00W N008 C00E C016 -113.1(7) . . . . ?
C00W N008 C00G C00R 9.2(10) . . . . ?
C00W N008 C00G C00B -167.5(6) . . . . ?
C00W C01I C014 C011 0.0 . . . . ?
C01I C00W C00P C00S 0.0 . . . . ?
C01I C014 C011 C00S 0.0 . . . . ?
C014 C011 C00S C00P 0.0 . . . . ?
C011 C00S C00P C00W 0.0 . . . . ?
C00P C00W C01I C014 0.0 . . . . ?
C00Y C01G C1 C9 2.1(6) . . . . ?
C00Y C01G S3 C10 2.1(6) . . . . ?
C00Y C01G N9 S2 2.1(6) . . . . ?
C00Y C2 C10 S3 1.5(5) . . . . ?
C00Y C2 C10 C6A -174.4(17) . . . . ?
C00Y N8 S2 N9 1.5(5) . . . . ?
C01A C001 C003 C00H 174.7(9) . . . . ?
C01A C001 S004 C006 -174.2(8) . . . . ?
C01A O015 C01E C8 -91.1(17) . . . . ?
C01E O015 C01A C001 174.0(9) . . . . ?
C01E O015 C01A O01C -1(2) . . . . ?
C01G C00A C00D C00T -130.4(7) . . . . ?
C01G C00A C00D C00C 50.8(10) . . . . ?
C01G C00Y S0 C9 -0.2(6) . . . . ?
C01G C00Y C2 C10 -0.2(6) . . . . ?
C01G C00Y N8 S2 -0.2(6) . . . . ?
C4 C3 O4 C6 -80(3) . . . . ?
O1 C6 C9 S0 -173(2) . . . . ?
O1 C6 C9 C1 11(4) . . . . ?
C3 O4 C6 O1 -11(4) . . . . ?
C3 O4 C6 C9 176(2) . . . . ?
O4 C6 C9 S0 -1(3) . . . . ?
O4 C6 C9 C1 -176.4(12) . . . . ?
C6 C9 S0 C00Y -174.4(17) . . . . ?
C6 C9 C1 C01G 173.7(17) . . . . ?
N5 C00H C00M C00N 1.9(14) . . . . ?
N5 C00H C00M C00Y -178.7(6) . . . . ?
N5 S1 N4 C006 3.7(5) . . . . ?
N4 C006 C00A C00D -2.3(13) . . . . ?
N4 C006 C00A C01G 177.9(6) . . . . ?
N4 C006 C00H C00M -177.0(8) . . . . ?
N4 C006 C00H N5 1.3(9) . . . . ?
N4 S1 N5 C00H -3.1(5) . . . . ?
S0 C00Y C01G C00A -177.9(7) . . . . ?
S0 C00Y C01G C1 -1.3(8) . . . . ?
S0 C9 C1 C01G -2.2(5) . . . . ?
C1 C9 S0 C00Y 1.5(5) . . . . ?
C2 C00Y C01G C00A -177.9(7) . . . . ?
C2 C00Y C01G S3 -1.3(8) . . . . ?
C2 C10 S3 C01G -2.2(5) . . . . ?
C2 C10 C6A O1A -173(2) . . . . ?
C2 C10 C6A O4A -1(3) . . . . ?
N7 C006 C00A C00D -2.3(13) . . . . ?
N7 C006 C00A C01G 177.9(6) . . . . ?
N7 C006 C00H C00M -177.0(8) . . . . ?
N7 C006 C00H N6 1.3(9) . . . . ?
N7 S6 N6 C00H -3.1(5) . . . . ?
S3 C10 C6A O1A 11(4) . . . . ?
S3 C10 C6A O4A -176.4(12) . . . . ?
N6 C00H C00M C00N 1.9(14) . . . . ?
N6 C00H C00M C00Y -178.7(6) . . . . ?
N6 S6 N7 C006 3.7(5) . . . . ?
C7 C11 O0 C12 174.0(9) . . . . ?
N8 C00Y C01G C00A -177.9(7) . . . . ?
N8 C00Y C01G N9 -1.3(8) . . . . ?
N8 S2 N9 C01G -2.2(5) . . . . ?
C5 C006 C00A C00D -2.3(13) . . . . ?
C5 C006 C00A C01G 177.9(6) . . . . ?
C5 C006 C00H C00M -177.0(8) . . . . ?
C5 C006 C00H S4 1.3(9) . . . . ?
C5 C7 S4 C00H -3.1(5) . . . . ?
C5 C7 C11 O0 -175.8(7) . . . . ?
C5 C7 C11 O01D -0.5(16) . . . . ?
S4 C00H C00M C00N 1.9(14) . . . . ?
S4 C00H C00M C00Y -178.7(6) . . . . ?
S4 C7 C5 C006 3.7(5) . . . . ?
S4 C7 C11 O0 6.6(14) . . . . ?
S4 C7 C11 O01D -178.0(9) . . . . ?
C4A C3A O4A C6A -80(3) . . . . ?
C3A O4A C6A C10 176(2) . . . . ?
C3A O4A C6A O1A -11(4) . . . . ?
C6A C10 S3 C01G 173.7(17) . . . . ?
C11 C7 C5 C006 -174.2(8) . . . . ?
C11 C7 S4 C00H 174.7(9) . . . . ?
C11 O0 C12 C8A -91.1(17) . . . . ?
O01D C11 O0 C12 -1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.57(12)
2 0.43(12)

