# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_20161221a
_database_code_depnum_ccdc_archive 'CCDC 2046924'
loop_
_audit_author_name
_audit_author_address
'Xiang-Jun Zheng'
;Beijing Normal University
China
;
_audit_update_record             
;
2020-11-28 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;
_audit_creation_date             2019-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H16 N2 O S'
_chemical_formula_sum            'C21 H16 N2 O S'
_chemical_formula_weight         344.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1O1S1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.81310(10)
_cell_length_b                   22.3451(3)
_cell_length_c                   15.3199(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.7770(10)
_cell_angle_gamma                90
_cell_volume                     1644.06(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7712
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.3400
_cell_measurement_theta_min      4.8980
_shelx_estimated_absorpt_T_max   0.838
_shelx_estimated_absorpt_T_min   0.407
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.6a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15079
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.626
_diffrn_reflns_theta_min         3.503
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  34.00   1.00    1.00    --   41.49 -99.00 -90.00   27
  2  ω     35.00  95.00   1.00    1.00    --   41.49-125.00-120.00   60
  3  ω     37.00  77.00   1.00    1.00    --   41.49 -99.00   0.00   40
  4  ω     25.00  59.00   1.00    1.00    --   41.49-125.00   0.00   34
  5  ω     39.00  97.00   1.00    1.00    --  112.00 -45.00 -30.00   58
  6  ω     63.00  89.00   1.00    1.00    --  112.00 -94.00  30.00   26
  7  ω     63.00 115.00   1.00    1.00    --  112.00-111.00   0.00   52
  8  ω     80.00 107.00   1.00    1.00    --  112.00 -94.00  90.00   27
  9  ω     71.00 109.00   1.00    1.00    --  112.00-111.00  90.00   38
 10  ω     45.00  71.00   1.00    1.00    --  112.00 -94.00 -30.00   26
 11  ω     77.00 103.00   1.00    1.00    --  112.00 -94.00 -90.00   26
 12  ω     53.00  79.00   1.00    1.00    --  112.00 -94.00-180.00   26
 13  ω     48.00 110.00   1.00    1.00    --  112.00 -61.00-180.00   62
 14  ω     43.00 105.00   1.00    1.00    --  112.00-111.00-120.00   62
 15  ω     37.00 136.00   1.00    1.00    --  112.00 -30.00-180.00   99
 16  ω     92.00 150.00   1.00    1.00    --  112.00  45.00-150.00   58
 17  ω    134.00 166.00   1.00    1.00    --  112.00  45.00 -90.00   32
 18  ω    134.00 174.00   1.00    1.00    --  112.00 111.00-120.00   40
 19  ω    116.00 170.00   1.00    1.00    --  112.00 111.00 -60.00   54
 20  ω    118.00 144.00   1.00    1.00    --  112.00 111.00-180.00   26
 21  ω    106.00 171.00   1.00    1.00    --  112.00 111.00-150.00   65
 22  ω    104.00 164.00   1.00    1.00    --  112.00 111.00 -90.00   60
 23  ω     98.00 140.00   1.00    1.00    --  112.00  30.00   0.00   42
 24  ω    148.00 175.00   1.00    1.00    --  112.00 111.00  60.00   27
 25  ω    103.00 128.00   1.00    1.00    --  112.00 111.00 -30.00   25
 26  ω     84.00 176.00   1.00    1.00    --  112.00  30.00  60.00   92
 27  ω     57.00  88.00   1.00    1.00    --  112.00 178.00  60.00   31
 28  ω    -57.00  28.00   1.00    1.00    --  -41.49  37.00 150.00   85
 29  ω   -122.00 -10.00   1.00    1.00    --  -41.49 -19.00 -30.00  112
 30  ω     35.00  89.00   1.00    1.00    --  112.00 -94.00   0.00   54
 31  ω     34.00  61.00   1.00    1.00    --  112.00 -94.00  90.00   27
 32  ω     32.00  82.00   1.00    1.00    --  112.00 -94.00 150.00   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      0.1057831000
_diffrn_orient_matrix_UB_12      -0.0003108000
_diffrn_orient_matrix_UB_13      0.0971275000
_diffrn_orient_matrix_UB_21      0.0740119000
_diffrn_orient_matrix_UB_22      0.0668950000
_diffrn_orient_matrix_UB_23      -0.0061150000
_diffrn_orient_matrix_UB_31      -0.2935919000
_diffrn_orient_matrix_UB_32      0.0167145000
_diffrn_orient_matrix_UB_33      0.0261932000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_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                3137
_reflns_number_total             3385
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_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         0.440
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.049
_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)+(0.0660P)²+0.5275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1145
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.044) H2(0.045) H3(0.046) H4(0.045) H5(0.041) H11(0.043)
 H12(0.044) H13(0.038) H14(0.04) H15A(0.044) H15B(0.044) H16(0.04) H17(0.047)
 H18(0.051) H19(0.056) H20(0.049)
 Fixed X: H1(1.098303) H2(0.230186) H3(-0.125042) H4(-0.268426) H5(-0.065567)
 H11(1.187135) H12(0.835808) H13(0.555621) H14(1.448492) H15A(1.701899)
 H15B(1.695132) H16(1.213502) H17(1.020852) H18(1.145762) H19(1.465972)
 H20(1.659292)
 Fixed Y: H1(0.458962) H2(0.463416) H3(0.411597) H4(0.317601) H5(0.273584)
 H11(0.311481) H12(0.245533) H13(0.266747) H14(0.404315) H15A(0.519092)
 H15B(0.484077) H16(0.515208) H17(0.598502) H18(0.694912) H19(0.707072)
 H20(0.623719)
 Fixed Z: H1(0.699195) H2(0.380609) H3(0.30094) H4(0.346656) H5(0.472761)
 H11(0.884833) H12(0.837051) H13(0.71085) H14(0.871032) H15A(0.779741)
 H15B(0.870855) H16(0.948295) H17(1.012508) H18(0.970381) H19(0.864019)
 H20(0.799517)
;
_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 0.56093(8) 0.42520(2) 0.54450(2) 0.03126(14) Uani 1 1 d . . . . .
O1 O 0.9718(3) 0.43888(6) 0.67258(9) 0.0294(4) Uani 0.818(3) 1 d . . P A 1
H1 H 1.098303 0.458962 0.699195 0.044 Uiso 0.818(3) 1 calc GR . P A 1
N1 N 0.3566(3) 0.32061(6) 0.57673(9) 0.0296(3) Uani 1 1 d . . . . .
N2 N 1.3605(3) 0.46707(7) 0.78767(9) 0.0341(3) Uani 1 1 d . . . . .
C1 C 0.2938(3) 0.39847(7) 0.47429(11) 0.0304(3) Uani 1 1 d . . . . .
C2 C 0.1714(4) 0.42516(7) 0.39919(12) 0.0372(4) Uani 1 1 d . . . . .
H2 H 0.230186 0.463416 0.380609 0.045 Uiso 1 1 calc R . . . .
C3 C -0.0383(4) 0.39431(8) 0.35243(12) 0.0386(4) Uani 1 1 d . . . . .
H3 H -0.125042 0.411597 0.300940 0.046 Uiso 1 1 calc R . . . .
C4 C -0.1243(4) 0.33802(8) 0.37991(12) 0.0374(4) Uani 1 1 d . . . . .
H4 H -0.268426 0.317601 0.346656 0.045 Uiso 1 1 calc R . . . .
C5 C -0.0039(3) 0.31163(7) 0.45425(12) 0.0344(4) Uani 1 1 d . . . . .
H5 H -0.065567 0.273584 0.472761 0.041 Uiso 1 1 calc R . . . .
C6 C 0.2117(3) 0.34186(7) 0.50237(10) 0.0286(3) Uani 1 1 d . . . . .
C7 C 0.5448(3) 0.35907(6) 0.60577(10) 0.0269(3) Uani 1 1 d . . . . .
C8 C 0.7296(3) 0.34759(6) 0.68405(10) 0.0269(3) Uani 1 1 d . . . . .
C9 C 0.9377(3) 0.38785(6) 0.71454(10) 0.0267(3) Uani 1 1 d . . . . .
C10 C 1.1095(3) 0.37452(7) 0.79013(10) 0.0300(3) Uani 1 1 d . . . . .
C11 C 1.0701(3) 0.32093(8) 0.83434(11) 0.0355(4) Uani 1 1 d . . . . .
H11 H 1.187135 0.311481 0.884833 0.043 Uiso 1 1 calc R . . . .
C12 C 0.8634(4) 0.28148(8) 0.80565(12) 0.0365(4) Uani 1 1 d . . . . .
H12 H 0.835808 0.245533 0.837051 0.044 Uiso 1 1 calc R . . . .
C13 C 0.6957(3) 0.29441(7) 0.73076(11) 0.0316(3) Uani 1 1 d . . . . .
H13 H 0.555621 0.266747 0.710850 0.038 Uiso 0.818(3) 1 calc R . P A 1
C14 C 1.3274(3) 0.41587(8) 0.82248(11) 0.0331(3) Uani 1 1 d . . . . .
H14 H 1.448492 0.404315 0.871032 0.040 Uiso 1 1 calc R . . . .
C15 C 1.5799(3) 0.50634(8) 0.82586(11) 0.0365(4) Uani 1 1 d . . . . .
H15A H 1.701899 0.519092 0.779741 0.044 Uiso 1 1 calc R . . . .
H15B H 1.695132 0.484077 0.870855 0.044 Uiso 1 1 calc R . . . .
C16 C 1.2654(3) 0.55421(7) 0.93082(11) 0.0334(3) Uani 1 1 d . . . . .
H16 H 1.213502 0.515208 0.948295 0.040 Uiso 1 1 calc R . . . .
C17 C 1.1508(4) 0.60371(8) 0.96906(12) 0.0390(4) Uani 1 1 d . . . . .
H17 H 1.020852 0.598502 1.012508 0.047 Uiso 1 1 calc R . . . .
C18 C 1.2248(4) 0.66091(8) 0.94423(13) 0.0425(4) Uani 1 1 d . . . . .
H18 H 1.145762 0.694912 0.970381 0.051 Uiso 1 1 calc R . . . .
C19 C 1.4141(4) 0.66801(9) 0.88122(14) 0.0464(4) Uani 1 1 d . . . . .
H19 H 1.465972 0.707072 0.864019 0.056 Uiso 1 1 calc R . . . .
C20 C 1.5291(4) 0.61831(8) 0.84283(12) 0.0408(4) Uani 1 1 d . . . . .
H20 H 1.659292 0.623719 0.799517 0.049 Uiso 1 1 calc R . . . .
C21 C 1.4562(3) 0.56091(8) 0.86695(10) 0.0314(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.7277(16) . ?
S1 C7 1.7551(15) . ?
O1 H1 0.8400 . ?
O1 C9 1.325(2) . ?
N1 C6 1.380(2) . ?
N1 C7 1.305(2) . ?
N2 C14 1.277(2) . ?
N2 C15 1.465(2) . ?
C1 C2 1.392(2) . ?
C1 C6 1.401(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(2) . ?
C7 C8 1.468(2) . ?
C8 C9 1.403(2) . ?
C8 C13 1.402(2) . ?
C9 C10 1.410(2) . ?
C10 C11 1.395(2) . ?
C10 C14 1.460(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C21 1.512(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(2) . ?
C16 C21 1.393(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(2) . ?

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
C1 S1 C7 89.12(7) . . ?
C9 O1 H1 109.5 . . ?
C7 N1 C6 110.89(13) . . ?
C14 N2 C15 118.45(14) . . ?
C2 C1 S1 128.58(13) . . ?
C2 C1 C6 121.88(14) . . ?
C6 C1 S1 109.53(12) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 117.99(16) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.88(16) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.20(15) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 118.97(15) . . ?
C6 C5 H5 120.5 . . ?
N1 C6 C1 115.24(14) . . ?
N1 C6 C5 125.67(14) . . ?
C1 C6 C5 119.08(15) . . ?
N1 C7 S1 115.22(12) . . ?
N1 C7 C8 122.21(14) . . ?
C8 C7 S1 122.57(11) . . ?
C9 C8 C7 122.74(13) . . ?
C13 C8 C7 118.71(14) . . ?
C13 C8 C9 118.54(14) . . ?
O1 C9 C8 119.92(14) . . ?
O1 C9 C10 119.72(14) . . ?
C8 C9 C10 120.36(14) . . ?
C9 C10 C14 120.98(15) . . ?
C11 C10 C9 119.27(15) . . ?
C11 C10 C14 119.75(15) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.81(15) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.87(15) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 H13 119.4 . . ?
C12 C13 C8 121.13(15) . . ?
C12 C13 H13 119.4 . . ?
N2 C14 C10 122.14(15) . . ?
N2 C14 H14 118.9 . . ?
C10 C14 H14 118.9 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 C21 110.87(13) . . ?
H15A C15 H15B 108.1 . . ?
C21 C15 H15A 109.5 . . ?
C21 C15 H15B 109.5 . . ?
C17 C16 H16 119.6 . . ?
C17 C16 C21 120.74(16) . . ?
C21 C16 H16 119.6 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.26(16) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.43(17) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.30(17) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.81(16) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C15 120.08(15) . . ?
C20 C21 C15 121.46(15) . . ?
C20 C21 C16 118.46(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 N2 0.84 1.80 2.5633(19) 150.4 . yes

_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 2.072
_oxdiff_exptl_absorpt_empirical_full_min 0.515
####################################################################### 
# 
# 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_20181226a
_database_code_depnum_ccdc_archive 'CCDC 2046926'
loop_
_audit_author_name
_audit_author_address
'Xiang-Jun Zheng'
;Beijing Normal University
China
;
_audit_update_record             
;
2020-11-28 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;
_audit_creation_date             2019-02-25
_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         'C33 H24 N2 O S'
_chemical_formula_sum            'C33 H24 N2 O S'
_chemical_formula_weight         496.60
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   7.4154(2)
_cell_length_b                   12.5669(2)
_cell_length_c                   13.4796(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.107(2)
_cell_angle_gamma                90
_cell_volume                     1251.16(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5882
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.7460
_cell_measurement_theta_min      4.8110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8222
_diffrn_reflns_point_group_measured_fraction_full 0.844
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.974
_diffrn_reflns_theta_min         3.517
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  32.00   1.00    1.00    --  -41.49  57.00-150.00  101
  2  ω   -108.00 -21.00   1.00    1.00    --  -41.49 -57.00  60.00   87
  3  ω    -89.00 -39.00   1.00    1.00    --  -41.49 125.00 -90.00   50
  4  ω    -65.00  33.00   1.00    1.00    --  -41.49  37.00   0.00   98
  5  ω     23.00 109.00   1.00    1.40    --  104.69 -94.00-180.00   86
  6  ω    105.00 175.00   1.00    1.40    --  104.69  77.00 -30.00   70
  7  ω     42.00  85.00   1.00    1.40    --  104.69 -45.00-180.00   43
  8  ω     34.00 127.00   1.00    1.40    --  104.69 -45.00 -90.00   93
  9  ω    109.00 134.00   1.00    1.40    --  104.69 -61.00  30.00   25
 10  ω     56.00 104.00   1.00    1.40    --  104.69 -94.00 120.00   48
 11  ω     59.00  88.00   1.00    1.40    --  104.69 -94.00 -90.00   29
 12  ω     56.00 108.00   1.00    1.40    --  104.69 -94.00  30.00   52
 13  ω     23.00 106.00   1.00    1.40    --  104.69 -94.00 -60.00   83
 14  ω     48.00 124.00   1.00    1.40    --  104.69 -45.00   0.00   76
 15  ω     19.00 167.00   1.00    1.40    --  104.69   0.00 -30.00  148
;
_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      0.1538823000
_diffrn_orient_matrix_UB_12      -0.0048263000
_diffrn_orient_matrix_UB_13      0.0847080000
_diffrn_orient_matrix_UB_21      0.1274401000
_diffrn_orient_matrix_UB_22      -0.0476428000
_diffrn_orient_matrix_UB_23      -0.0726413000
_diffrn_orient_matrix_UB_31      0.0602929000
_diffrn_orient_matrix_UB_32      0.1126848000
_diffrn_orient_matrix_UB_33      -0.0270619000
_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         0.658
_reflns_Friedel_fraction_full    0.688
_reflns_Friedel_fraction_max     0.653
_reflns_number_gt                3940
_reflns_number_total             4031
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 1520 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.198(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4031
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.054
_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)+(0.0422P)²+0.1219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0726
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C21(H21), C23(H23), C4(H4), C25(H25), C29(H29), C32(H32), C33(H33),
 C5(H5), C27(H27), C18(H18), C19(H19), C2(H2), C13(H13), C14(H14), C30(H30),
 C26(H26), C24(H24), C20(H20), C3(H3), C31(H31), C17(H17), C11(H11)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 0.45099(7) 0.80683(4) 0.70179(4) 0.02781(14) Uani 1 1 d . . . . .
O1 O 0.4991(2) 0.74555(14) 0.51742(12) 0.0266(4) Uani 1 1 d . . . . .
H1 H 0.4606 0.7198 0.4638 0.040 Uiso 1 1 calc GR . . . .
N2 N 0.4992(3) 0.67987(14) 0.34237(14) 0.0218(4) Uani 1 1 d . . . . .
N1 N 0.7658(3) 0.87949(16) 0.77025(15) 0.0279(4) Uani 1 1 d . . . . .
C12 C 1.0411(3) 0.82069(19) 0.51217(19) 0.0286(5) Uani 1 1 d . . . . .
H12 H 1.1627 0.8385 0.5114 0.034 Uiso 1 1 calc R . . . .
C21 C 0.6140(3) 0.52132(18) 0.18361(18) 0.0278(5) Uani 1 1 d . . . . .
H21 H 0.6320 0.4884 0.2455 0.033 Uiso 1 1 calc R . . . .
C23 C 0.2779(3) 0.83392(18) 0.25141(18) 0.0266(5) Uani 1 1 d . . . . .
H23 H 0.3861 0.8526 0.2874 0.032 Uiso 1 1 calc R . . . .
C4 C 0.5632(4) 0.9550(2) 1.00134(19) 0.0384(6) Uani 1 1 d . . . . .
H4 H 0.5929 0.9865 1.0630 0.046 Uiso 1 1 calc R . . . .
C25 C -0.0101(4) 0.88606(19) 0.1684(2) 0.0313(5) Uani 1 1 d . . . . .
H25 H -0.0954 0.9385 0.1505 0.038 Uiso 1 1 calc R . . . .
C9 C 0.6732(3) 0.76878(16) 0.51556(16) 0.0211(4) Uani 1 1 d . . . . .
C29 C 0.2162(3) 0.54774(19) 0.39027(18) 0.0280(5) Uani 1 1 d . . . . .
H29 H 0.2489 0.6049 0.4319 0.034 Uiso 1 1 calc R . . . .
C15 C 0.3821(3) 0.63888(16) 0.25577(16) 0.0208(4) Uani 1 1 d . . . . .
C32 C 0.1148(4) 0.37771(19) 0.2689(2) 0.0381(6) Uani 1 1 d . . . . .
H32 H 0.0801 0.3207 0.2275 0.046 Uiso 1 1 calc R . . . .
C1 C 0.4708(3) 0.86065(17) 0.82045(17) 0.0257(5) Uani 1 1 d . . . . .
C33 C 0.2237(3) 0.45783(18) 0.2346(2) 0.0296(5) Uani 1 1 d . . . . .
H33 H 0.2621 0.4534 0.1710 0.036 Uiso 1 1 calc R . . . .
C8 C 0.7698(3) 0.81253(16) 0.60127(17) 0.0212(4) Uani 1 1 d . . . . .
C5 C 0.6954(4) 0.9437(2) 0.93632(19) 0.0383(6) Uani 1 1 d . . . . .
H5 H 0.8128 0.9676 0.9535 0.046 Uiso 1 1 calc R . . . .
C27 C 0.0836(3) 0.70346(17) 0.16858(17) 0.0241(5) Uani 1 1 d . . . . .
H27 H 0.0600 0.6333 0.1498 0.029 Uiso 1 1 calc R . . . .
C18 C 0.5642(3) 0.6190(2) -0.00105(19) 0.0330(6) Uani 1 1 d . . . . .
H18 H 0.5475 0.6521 -0.0629 0.040 Uiso 1 1 calc R . . . .
C28 C 0.2753(3) 0.54447(16) 0.29498(17) 0.0219(4) Uani 1 1 d . . . . .
C7 C 0.6809(3) 0.83499(16) 0.69162(17) 0.0229(5) Uani 1 1 d . . . . .
C19 C 0.6828(3) 0.5345(2) 0.01293(19) 0.0330(6) Uani 1 1 d . . . . .
H19 H 0.7443 0.5097 -0.0396 0.040 Uiso 1 1 calc R . . . .
C6 C 0.6491(4) 0.89549(17) 0.84376(18) 0.0271(5) Uani 1 1 d . . . . .
C10 C 0.7633(3) 0.75080(17) 0.42919(17) 0.0224(4) Uani 1 1 d . . . . .
C2 C 0.3374(4) 0.8730(2) 0.88603(18) 0.0311(5) Uani 1 1 d . . . . .
H2 H 0.2193 0.8502 0.8692 0.037 Uiso 1 1 calc R . . . .
C13 C 0.9524(3) 0.83709(17) 0.59703(18) 0.0242(5) Uani 1 1 d . . . . .
H13 H 1.0169 0.8655 0.6532 0.029 Uiso 1 1 calc R . . . .
C14 C 0.6660(3) 0.70595(16) 0.34025(17) 0.0228(5) Uani 1 1 d . . . . .
H14 H 0.7241 0.6963 0.2826 0.027 Uiso 1 1 calc R . . . .
C16 C 0.4900(3) 0.60567(17) 0.16986(17) 0.0222(4) Uani 1 1 d . . . . .
C30 C 0.1096(4) 0.4671(2) 0.4240(2) 0.0357(6) Uani 1 1 d . . . . .
H30 H 0.0727 0.4705 0.4880 0.043 Uiso 1 1 calc R . . . .
C26 C -0.0420(3) 0.78155(18) 0.13976(18) 0.0280(5) Uani 1 1 d . . . . .
H26 H -0.1478 0.7637 0.1011 0.034 Uiso 1 1 calc R . . . .
C24 C 0.1500(4) 0.91186(18) 0.22405(19) 0.0319(5) Uani 1 1 d . . . . .
H24 H 0.1721 0.9820 0.2433 0.038 Uiso 1 1 calc R . . . .
C20 C 0.7096(4) 0.48652(19) 0.1062(2) 0.0334(5) Uani 1 1 d . . . . .
H20 H 0.7920 0.4310 0.1165 0.040 Uiso 1 1 calc R . . . .
C3 C 0.3865(4) 0.92050(19) 0.97714(19) 0.0338(6) Uani 1 1 d . . . . .
H3 H 0.3005 0.9294 1.0226 0.041 Uiso 1 1 calc R . . . .
C22 C 0.2451(3) 0.72812(16) 0.22529(16) 0.0199(4) Uani 1 1 d . . . . .
C31 C 0.0580(4) 0.3822(2) 0.3637(2) 0.0391(6) Uani 1 1 d . . . . .
H31 H -0.0143 0.3285 0.3864 0.047 Uiso 1 1 calc R . . . .
C17 C 0.4695(3) 0.65483(18) 0.07735(17) 0.0251(5) Uani 1 1 d . . . . .
H17 H 0.3915 0.7126 0.0675 0.030 Uiso 1 1 calc R . . . .
C11 C 0.9465(3) 0.77729(18) 0.42826(18) 0.0267(5) Uani 1 1 d . . . . .
H11 H 1.0052 0.7658 0.3711 0.032 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
S1 C1 1.731(2) . ?
S1 C7 1.759(2) . ?
O1 H1 0.8200 . ?
O1 C9 1.326(3) . ?
N2 C15 1.483(3) . ?
N2 C14 1.282(3) . ?
N1 C7 1.309(3) . ?
N1 C6 1.387(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(4) . ?
C12 C11 1.388(3) . ?
C21 H21 0.9300 . ?
C21 C16 1.405(3) . ?
C21 C20 1.384(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(3) . ?
C23 C22 1.391(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(4) . ?
C4 C3 1.391(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.383(3) . ?
C25 C24 1.385(4) . ?
C9 C8 1.415(3) . ?
C9 C10 1.411(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.394(3) . ?
C29 C30 1.386(4) . ?
C15 C28 1.546(3) . ?
C15 C16 1.523(3) . ?
C15 C22 1.544(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.395(4) . ?
C32 C31 1.382(4) . ?
C1 C6 1.402(4) . ?
C1 C2 1.393(4) . ?
C33 H33 0.9300 . ?
C33 C28 1.392(3) . ?
C8 C7 1.463(3) . ?
C8 C13 1.395(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.402(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.384(3) . ?
C27 C22 1.397(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(4) . ?
C18 C17 1.395(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.392(4) . ?
C10 C14 1.457(3) . ?
C10 C11 1.399(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 C17 1.388(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.375(4) . ?
C26 H26 0.9300 . ?
C24 H24 0.9300 . ?
C20 H20 0.9300 . ?
C3 H3 0.9300 . ?
C31 H31 0.9300 . ?
C17 H17 0.9300 . ?
C11 H11 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
C1 S1 C7 89.44(11) . . ?
C9 O1 H1 109.5 . . ?
C14 N2 C15 124.7(2) . . ?
C7 N1 C6 110.8(2) . . ?
C13 C12 H12 120.4 . . ?
C13 C12 C11 119.3(2) . . ?
C11 C12 H12 120.4 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C16 120.8(2) . . ?
C24 C23 H23 119.8 . . ?
C24 C23 C22 120.4(2) . . ?
C22 C23 H23 119.8 . . ?
C5 C4 H4 119.1 . . ?
C5 C4 C3 121.8(2) . . ?
C3 C4 H4 119.1 . . ?
C26 C25 H25 120.3 . . ?
C26 C25 C24 119.4(2) . . ?
C24 C25 H25 120.3 . . ?
O1 C9 C8 119.5(2) . . ?
O1 C9 C10 120.92(19) . . ?
C10 C9 C8 119.5(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C30 C29 C28 121.0(2) . . ?
N2 C15 C28 106.21(17) . . ?
N2 C15 C16 112.55(19) . . ?
N2 C15 C22 106.40(16) . . ?
C16 C15 C28 111.68(17) . . ?
C16 C15 C22 111.98(18) . . ?
C22 C15 C28 107.64(18) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(2) . . ?
C6 C1 S1 109.28(18) . . ?
C2 C1 S1 128.56(19) . . ?
C2 C1 C6 122.1(2) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 C32 120.6(3) . . ?
C28 C33 H33 119.7 . . ?
C9 C8 C7 121.5(2) . . ?
C13 C8 C9 118.4(2) . . ?
C13 C8 C7 120.1(2) . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(3) . . ?
C6 C5 H5 120.7 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C22 121.2(2) . . ?
C22 C27 H27 119.4 . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C17 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C29 C28 C15 120.3(2) . . ?
C33 C28 C29 117.9(2) . . ?
C33 C28 C15 121.6(2) . . ?
N1 C7 S1 114.98(18) . . ?
N1 C7 C8 122.5(2) . . ?
C8 C7 S1 122.52(16) . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(2) . . ?
C20 C19 H19 120.2 . . ?
N1 C6 C1 115.5(2) . . ?
N1 C6 C5 125.4(2) . . ?
C1 C6 C5 119.1(2) . . ?
C9 C10 C14 120.3(2) . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 C14 119.7(2) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.7(2) . . ?
C3 C2 H2 121.1 . . ?
C12 C13 C8 122.3(2) . . ?
C12 C13 H13 118.8 . . ?
C8 C13 H13 118.8 . . ?
N2 C14 C10 119.3(2) . . ?
N2 C14 H14 120.4 . . ?
C10 C14 H14 120.4 . . ?
C21 C16 C15 119.2(2) . . ?
C17 C16 C21 118.2(2) . . ?
C17 C16 C15 122.6(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.7(3) . . ?
C31 C30 H30 119.7 . . ?
C25 C26 C27 120.1(2) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(2) . . ?
C25 C24 H24 119.7 . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.7 . . ?
C23 C22 C15 122.0(2) . . ?
C23 C22 C27 118.2(2) . . ?
C27 C22 C15 119.75(18) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 C32 119.1(2) . . ?
C30 C31 H31 120.4 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 C18 121.0(2) . . ?
C16 C17 H17 119.5 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?

_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 1.728
_oxdiff_exptl_absorpt_empirical_full_min 0.756

####################################################################### 
# 
# 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_20181220b
_database_code_depnum_ccdc_archive 'CCDC 2046925'
loop_
_audit_author_name
_audit_author_address
'Xiang-Jun Zheng'
;Beijing Normal University
China
;
_audit_update_record             
;
2020-11-28 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;
_audit_creation_date             2019-02-25
_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         'C27 H20 N2 O S'
_chemical_formula_sum            'C27 H20 N2 O S'
_chemical_formula_weight         420.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   13.3315(2)
_cell_length_b                   6.79410(10)
_cell_length_c                   23.9317(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.2320(10)
_cell_angle_gamma                90
_cell_volume                     2101.10(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8348
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      71.9400
_cell_measurement_theta_min      3.7950
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.514
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13662
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.067
_diffrn_reflns_theta_min         3.420
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -123.00  34.00   1.00    1.00    --  -41.49   0.00-180.00  157
  2  ω    -66.00 -28.00   1.00    1.00    --  -41.49 125.00 120.00   38
  3  ω   -108.00 -56.00   1.00    1.00    --  -41.49 -37.00 -30.00   52
  4  ω     29.00  92.00   1.00    1.00    --   41.49-125.00 -90.00   63
  5  ω     38.00  75.00   1.00    1.00    --   41.49-125.00  90.00   37
  6  ω     96.00 163.00   1.00    2.99    --  104.69 125.00   0.00   67
  7  ω     76.00 177.00   1.00    2.99    --  104.69  30.00-180.00  101
  8  ω     92.00 118.00   1.00    2.99    --  104.69-125.00  30.00   26
  9  ω     91.00 178.00   1.00    2.99    --  104.69  77.00  90.00   87
 10  ω     89.00 162.00   1.00    2.99    --  104.69  61.00  60.00   73
 11  ω     70.00 109.00   1.00    2.99    --  104.69 -94.00  90.00   39
 12  ω     33.00  87.00   1.00    2.99    --  104.69 -94.00 -60.00   54
 13  ω    109.00 177.00   1.00    2.99    --  104.69 125.00 120.00   68
 14  ω     84.00 110.00   1.00    2.99    --  104.69-125.00 -90.00   26
 15  ω     45.00  71.00   1.00    2.99    --  104.69-125.00 -90.00   26
 16  ω     36.00 133.00   1.00    2.99    --  104.69 -61.00   0.00   97
 17  ω     65.00 132.00   1.00    2.99    --  104.69 -61.00  90.00   67
 18  ω     32.00  58.00   1.00    2.99    --  104.69-125.00  30.00   26
;
_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      0.0046098000
_diffrn_orient_matrix_UB_12      0.0450688000
_diffrn_orient_matrix_UB_13      0.0636959000
_diffrn_orient_matrix_UB_21      -0.1122989000
_diffrn_orient_matrix_UB_22      0.0762305000
_diffrn_orient_matrix_UB_23      -0.0174088000
_diffrn_orient_matrix_UB_31      -0.0400138000
_diffrn_orient_matrix_UB_32      -0.2084831000
_diffrn_orient_matrix_UB_33      0.0073789000
_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                3761
_reflns_number_total             4084
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4084
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.035
_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)+(0.0416P)²+0.6083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0818
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C18(H18), C3(H3), C25(H25), C12(H12), C26(H26), C19(H19), C23(H23),
 C14(H14), C21(H21), C5(H5), C13(H13), C20(H20), C17(H17), C4(H4), C2(H2),
 C24(H24), C11(H11)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 0.44862(2) 0.52000(4) 0.41743(2) 0.02959(10) Uani 1 1 d . . . . .
O1 O 0.55213(6) 0.24162(13) 0.37033(4) 0.0299(2) Uani 1 1 d . . . . .
H1 H 0.6047 0.1799 0.3698 0.045 Uiso 1 1 calc GR . . . .
N2 N 0.66459(7) -0.02430(14) 0.34135(4) 0.0226(2) Uani 1 1 d . . . . .
N1 N 0.26245(8) 0.49370(15) 0.35170(4) 0.0266(2) Uani 1 1 d . . . . .
C27 C 0.90890(9) -0.00841(18) 0.30101(5) 0.0279(3) Uani 1 1 d . . . . .
H27 H 0.9022 -0.1276 0.2813 0.033 Uiso 1 1 calc R . . . .
C18 C 0.92293(10) -0.28461(19) 0.49387(6) 0.0325(3) Uani 1 1 d . . . . .
H18 H 0.9864 -0.2587 0.5193 0.039 Uiso 1 1 calc R . . . .
C3 C 0.28758(13) 0.9767(2) 0.46051(7) 0.0438(4) Uani 1 1 d . . . . .
H3 H 0.2940 1.0834 0.4855 0.053 Uiso 1 1 calc R . . . .
C25 C 0.99619(9) 0.30192(19) 0.32418(5) 0.0295(3) Uani 1 1 d . . . . .
H25 H 1.0483 0.3891 0.3210 0.035 Uiso 1 1 calc R . . . .
C12 C 0.29497(9) -0.04973(19) 0.27278(5) 0.0278(3) Uani 1 1 d . . . . .
H12 H 0.2368 -0.1156 0.2517 0.033 Uiso 1 1 calc R . . . .
C22 C 0.84242(8) 0.03569(17) 0.33558(5) 0.0214(2) Uani 1 1 d . . . . .
C26 C 0.98536(10) 0.1236(2) 0.29541(5) 0.0330(3) Uani 1 1 d . . . . .
H26 H 1.0296 0.0920 0.2722 0.040 Uiso 1 1 calc R . . . .
C8 C 0.37006(8) 0.22461(17) 0.33434(5) 0.0218(2) Uani 1 1 d . . . . .
C19 C 0.85770(11) -0.4230(2) 0.50801(6) 0.0364(3) Uani 1 1 d . . . . .
H19 H 0.8770 -0.4901 0.5429 0.044 Uiso 1 1 calc R . . . .
C9 C 0.46914(8) 0.14736(17) 0.33802(5) 0.0218(2) Uani 1 1 d . . . . .
C7 C 0.35229(8) 0.40728(17) 0.36341(5) 0.0237(2) Uani 1 1 d . . . . .
C16 C 0.79962(9) -0.22039(16) 0.40354(5) 0.0227(2) Uani 1 1 d . . . . .
C23 C 0.85222(9) 0.21731(17) 0.36349(5) 0.0256(2) Uani 1 1 d . . . . .
H23 H 0.8072 0.2504 0.3861 0.031 Uiso 1 1 calc R . . . .
C14 C 0.58324(9) -0.10708(17) 0.31099(5) 0.0229(2) Uani 1 1 d . . . . .
H14 H 0.5896 -0.2209 0.2905 0.027 Uiso 1 1 calc R . . . .
C21 C 0.73445(9) -0.36129(18) 0.41808(6) 0.0288(3) Uani 1 1 d . . . . .
H21 H 0.6710 -0.3883 0.3927 0.035 Uiso 1 1 calc R . . . .
C15 C 0.76567(8) -0.11657(16) 0.34507(5) 0.0217(2) Uani 1 1 d . . . . .
H15 H 0.7575 -0.2160 0.3146 0.026 Uiso 1 1 calc R . . . .
C1 C 0.35910(10) 0.69610(18) 0.42512(6) 0.0300(3) Uani 1 1 d . . . . .
C10 C 0.48063(9) -0.02661(17) 0.30781(5) 0.0221(2) Uani 1 1 d . . . . .
C5 C 0.18024(11) 0.7850(2) 0.38357(6) 0.0355(3) Uani 1 1 d . . . . .
H5 H 0.1171 0.7629 0.3574 0.043 Uiso 1 1 calc R . . . .
C13 C 0.28447(8) 0.12189(18) 0.30191(5) 0.0247(2) Uani 1 1 d . . . . .
H13 H 0.2184 0.1705 0.2999 0.030 Uiso 1 1 calc R . . . .
C20 C 0.76320(11) -0.46152(19) 0.47002(6) 0.0355(3) Uani 1 1 d . . . . .
H20 H 0.7190 -0.5548 0.4794 0.043 Uiso 1 1 calc R . . . .
C17 C 0.89449(9) -0.18362(17) 0.44190(5) 0.0265(2) Uani 1 1 d . . . . .
H17 H 0.9392 -0.0909 0.4327 0.032 Uiso 1 1 calc R . . . .
C4 C 0.19309(12) 0.9426(2) 0.42083(7) 0.0412(3) Uani 1 1 d . . . . .
H4 H 0.1380 1.0278 0.4196 0.049 Uiso 1 1 calc R . . . .
C6 C 0.26432(9) 0.65864(18) 0.38589(5) 0.0277(3) Uani 1 1 d . . . . .
C2 C 0.37163(12) 0.8547(2) 0.46328(6) 0.0393(3) Uani 1 1 d . . . . .
H2 H 0.4345 0.8775 0.4897 0.047 Uiso 1 1 calc R . . . .
C24 C 0.92855(9) 0.34921(18) 0.35779(5) 0.0280(3) Uani 1 1 d . . . . .
H24 H 0.9343 0.4700 0.3766 0.034 Uiso 1 1 calc R . . . .
C11 C 0.39295(9) -0.12244(18) 0.27539(5) 0.0259(2) Uani 1 1 d . . . . .
H11 H 0.4004 -0.2365 0.2553 0.031 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
S1 C7 1.7581(12) . ?
S1 C1 1.7313(13) . ?
O1 C9 1.3459(13) . ?
N2 C14 1.2778(15) . ?
N2 C15 1.4689(13) . ?
N1 C7 1.3010(15) . ?
N1 C6 1.3842(16) . ?
C27 C22 1.3858(16) . ?
C27 C26 1.3889(17) . ?
C18 C19 1.378(2) . ?
C18 C17 1.3891(18) . ?
C3 C4 1.398(2) . ?
C3 C2 1.382(2) . ?
C25 C26 1.3832(19) . ?
C25 C24 1.3855(18) . ?
C12 C13 1.3832(18) . ?
C12 C11 1.3834(17) . ?
C22 C23 1.3939(16) . ?
C22 C15 1.5109(15) . ?
C8 C9 1.4039(15) . ?
C8 C7 1.4702(16) . ?
C8 C13 1.3986(16) . ?
C19 C20 1.385(2) . ?
C9 C10 1.4134(16) . ?
C16 C21 1.3933(17) . ?
C16 C15 1.5326(16) . ?
C16 C17 1.3906(17) . ?
C23 C24 1.3876(17) . ?
C14 C10 1.4577(15) . ?
C21 C20 1.3860(19) . ?
C1 C6 1.3998(18) . ?
C1 C2 1.3955(19) . ?
C10 C11 1.3951(16) . ?
C5 C4 1.377(2) . ?
C5 C6 1.4023(17) . ?

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
C1 S1 C7 88.92(6) . . ?
C14 N2 C15 118.97(9) . . ?
C7 N1 C6 110.87(10) . . ?
C22 C27 C26 120.68(11) . . ?
C19 C18 C17 120.47(12) . . ?
C2 C3 C4 121.16(13) . . ?
C26 C25 C24 119.27(11) . . ?
C13 C12 C11 119.32(11) . . ?
C27 C22 C23 118.63(11) . . ?
C27 C22 C15 119.86(10) . . ?
C23 C22 C15 121.42(10) . . ?
C25 C26 C27 120.46(11) . . ?
C9 C8 C7 122.99(10) . . ?
C13 C8 C9 118.36(10) . . ?
C13 C8 C7 118.65(10) . . ?
C18 C19 C20 119.64(12) . . ?
O1 C9 C8 119.08(10) . . ?
O1 C9 C10 120.97(10) . . ?
C8 C9 C10 119.94(10) . . ?
N1 C7 S1 115.41(9) . . ?
N1 C7 C8 121.73(10) . . ?
C8 C7 S1 122.83(8) . . ?
C21 C16 C15 118.81(10) . . ?
C17 C16 C21 118.71(11) . . ?
C17 C16 C15 122.45(10) . . ?
C24 C23 C22 120.61(11) . . ?
N2 C14 C10 121.27(10) . . ?
C20 C21 C16 120.63(12) . . ?
N2 C15 C22 110.10(9) . . ?
N2 C15 C16 108.21(9) . . ?
C22 C15 C16 113.17(9) . . ?
C6 C1 S1 109.58(9) . . ?
C2 C1 S1 128.93(11) . . ?
C2 C1 C6 121.49(12) . . ?
C9 C10 C14 120.35(10) . . ?
C11 C10 C9 119.56(10) . . ?
C11 C10 C14 120.08(10) . . ?
C4 C5 C6 118.65(14) . . ?
C12 C13 C8 122.04(11) . . ?
C19 C20 C21 120.14(12) . . ?
C18 C17 C16 120.41(12) . . ?
C5 C4 C3 121.12(13) . . ?
N1 C6 C1 115.20(11) . . ?
N1 C6 C5 125.05(12) . . ?
C1 C6 C5 119.75(12) . . ?
C3 C2 C1 117.81(14) . . ?
C25 C24 C23 120.33(11) . . ?
C12 C11 C10 120.75(11) . . ?

_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 1.491
_oxdiff_exptl_absorpt_empirical_full_min 0.821
####################################################################### 
# 
# 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_20201230d
_database_code_depnum_ccdc_archive 'CCDC 2055759'
loop_
_audit_author_name
_audit_author_address
'Xiang-Jun Zheng'
;Beijing Normal University
China
;
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H38 N4 O2 S2 Zn'
_chemical_formula_weight         904.37

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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   22.0411(3)
_cell_length_b                   10.85114(13)
_cell_length_c                   17.7456(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.2506(13)
_cell_angle_gamma                90
_cell_volume                     4094.76(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(12)
_cell_measurement_reflns_used    16806
_cell_measurement_theta_min      4.1310
_cell_measurement_theta_max      76.2640

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.189
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90879
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(12)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32103
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.158
_diffrn_reflns_theta_max         76.794
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8327
_reflns_number_gt                7332
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+6.4295P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8327
_refine_ls_number_parameters     593
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.72025(2) 0.29804(4) 0.70946(2) 0.02982(11) Uani 1 1 d . . . . .
C1 C 0.48171(11) 0.2833(2) 0.45909(13) 0.0227(5) Uani 1 1 d . . . . .
C2 C 0.47857(11) 0.1830(2) 0.40828(13) 0.0229(5) Uani 1 1 d . . . . .
C3 C 0.42816(12) 0.1743(3) 0.34095(14) 0.0292(5) Uani 1 1 d . . . . .
H3 H 0.425547 0.108987 0.306311 0.035 Uiso 1 1 calc R U . . .
C4 C 0.38259(12) 0.2649(3) 0.32733(15) 0.0318(6) Uani 1 1 d . . . . .
H4 H 0.348908 0.259800 0.283041 0.038 Uiso 1 1 calc R U . . .
C5 C 0.38588(12) 0.3640(3) 0.37856(15) 0.0293(5) Uani 1 1 d . . . . .
H5 H 0.354415 0.423569 0.367863 0.035 Uiso 1 1 calc R U . . .
C6 C 0.43525(11) 0.3748(2) 0.44486(14) 0.0260(5) Uani 1 1 d . . . . .
H6 H 0.437582 0.440712 0.478980 0.031 Uiso 1 1 calc R U . . .
C7 C 0.56741(10) 0.1339(2) 0.49495(13) 0.0200(4) Uani 1 1 d . . . . .
C8 C 0.62368(11) 0.0613(2) 0.53155(13) 0.0206(4) Uani 1 1 d . . . . .
C9 C 0.67240(11) 0.1094(2) 0.59359(13) 0.0223(5) Uani 1 1 d . . . . .
C10 C 0.72550(12) 0.0323(3) 0.62477(14) 0.0327(6) Uani 1 1 d . . . . .
C11 C 0.72815(14) -0.0865(3) 0.59395(15) 0.0372(6) Uani 1 1 d . . . . .
H11 H 0.763313 -0.135434 0.614172 0.045 Uiso 1 1 calc R U . . .
C12 C 0.68020(14) -0.1317(3) 0.53497(16) 0.0336(6) Uani 1 1 d . . . . .
H12 H 0.682577 -0.210590 0.515463 0.040 Uiso 1 1 calc R U . . .
C13 C 0.62790(12) -0.0581(2) 0.50459(14) 0.0264(5) Uani 1 1 d . . . . .
H13 H 0.594876 -0.089409 0.465257 0.032 Uiso 1 1 calc R U . . .
C14 C 0.77806(15) 0.0637(4) 0.68784(18) 0.0607(12) Uani 1 1 d . . . . .
H14 H 0.811944 0.009819 0.695424 0.073 Uiso 1 1 calc R U . A 1
C15 C 0.84649(16) 0.1469(3) 0.7959(2) 0.0237(6) Uani 0.680(3) 1 d . . P B 1
H15 H 0.848526 0.069078 0.824480 0.028 Uiso 0.680(3) 1 calc R U P B 1
C15A C 0.8531(3) 0.2573(7) 0.7582(4) 0.0237(6) Uani 0.320(3) 1 d . . P B 2
H15A H 0.858006 0.342057 0.741640 0.028 Uiso 0.320(3) 1 calc R U P B 2
C16 C 0.9017(4) 0.1509(6) 0.7597(5) 0.0236(12) Uani 0.680(3) 1 d . U P B 1
C16A C 0.9073(11) 0.1809(16) 0.7520(13) 0.0236(12) Uani 0.320(3) 1 d . . P B 2
C17 C 0.9001(2) 0.2287(4) 0.6965(3) 0.0384(9) Uani 0.680(3) 1 d . U P B 1
H17 H 0.865964 0.280937 0.678099 0.046 Uiso 0.680(3) 1 calc R U P B 1
C17A C 0.9405(5) 0.2084(10) 0.6988(6) 0.0384(9) Uani 0.320(3) 1 d . . P B 2
H17A H 0.924161 0.272462 0.664681 0.046 Uiso 0.320(3) 1 calc R U P B 2
C18 C 0.9495(2) 0.2285(5) 0.6608(3) 0.0441(11) Uani 0.680(3) 1 d . U P B 1
H18 H 0.951043 0.282663 0.620724 0.053 Uiso 0.680(3) 1 calc R U P B 1
C18A C 1.0002(17) 0.150(3) 0.6871(19) 0.0441(11) Uani 0.320(3) 1 d . . P B 2
H18A H 1.025979 0.177392 0.656708 0.053 Uiso 0.320(3) 1 calc R U P B 2
C19 C 0.9956(7) 0.1432(15) 0.6890(8) 0.0446(17) Uani 0.680(3) 1 d . . P B 1
H19 H 1.026572 0.136080 0.662362 0.054 Uiso 0.680(3) 1 calc R U P B 1
C19A C 1.0069(7) 0.0348(15) 0.7379(8) 0.0446(17) Uani 0.320(3) 1 d . . P B 2
H19A H 1.036181 -0.022537 0.730628 0.054 Uiso 0.320(3) 1 calc R U P B 2
C20 C 1.0009(3) 0.0711(6) 0.7486(3) 0.0388(11) Uani 0.680(3) 1 d . . P B 1
H20 H 1.036001 0.021052 0.766713 0.047 Uiso 0.680(3) 1 calc R U P B 1
C20A C 0.9757(4) 0.0037(11) 0.7932(5) 0.0388(11) Uani 0.320(3) 1 d . . P B 2
H20A H 0.987230 -0.066093 0.824075 0.047 Uiso 0.320(3) 1 calc R U P B 2
C21 C 0.9518(2) 0.0721(4) 0.7843(2) 0.0310(8) Uani 0.680(3) 1 d . . P B 1
H21 H 0.952880 0.018496 0.825488 0.037 Uiso 0.680(3) 1 calc R U P B 1
C21A C 0.9269(4) 0.0784(9) 0.8019(6) 0.0310(8) Uani 0.320(3) 1 d . . P B 2
H21A H 0.906820 0.060990 0.840671 0.037 Uiso 0.320(3) 1 calc R U P B 2
C22 C 0.84836(13) 0.2552(4) 0.8546(2) 0.0577(11) Uani 1 1 d . . . . .
C23 C 0.81736(14) 0.2233(3) 0.9081(2) 0.0553(10) Uani 1 1 d . . . . .
H23 H 0.794747 0.149941 0.901864 0.066 Uiso 1 1 calc R U . . .
C24 C 0.81861(15) 0.2965(4) 0.97092(19) 0.0543(9) Uani 1 1 d . . . . .
H24 H 0.797066 0.272840 1.007126 0.065 Uiso 1 1 calc R U . . .
C25 C 0.85158(15) 0.4050(4) 0.98075(19) 0.0534(9) Uani 1 1 d . . . . .
H25 H 0.852660 0.454457 1.023889 0.064 Uiso 1 1 calc R U . . .
C26 C 0.88267(14) 0.4405(3) 0.9277(2) 0.0501(9) Uani 1 1 d . . . . .
H26 H 0.904854 0.514342 0.933978 0.060 Uiso 1 1 calc R U . . .
C27 C 0.88089(15) 0.3652(4) 0.86413(19) 0.0581(11) Uani 1 1 d . . . . .
H27 H 0.901868 0.389139 0.827383 0.070 Uiso 1 1 calc R U . . .
C28 C 0.88654(12) 0.6008(3) 0.56290(15) 0.0304(5) Uani 1 1 d . . . . .
C29 C 0.90130(12) 0.7153(3) 0.59978(16) 0.0319(6) Uani 1 1 d . . . . .
C30 C 0.94323(13) 0.7948(3) 0.57624(18) 0.0386(7) Uani 1 1 d . . . . .
H30 H 0.953497 0.871024 0.600119 0.046 Uiso 1 1 calc R U . . .
C31 C 0.96876(14) 0.7574(3) 0.51715(18) 0.0427(7) Uani 1 1 d . . . . .
H31 H 0.996377 0.809539 0.500957 0.051 Uiso 1 1 calc R U . . .
C32 C 0.95420(13) 0.6432(3) 0.48100(17) 0.0407(7) Uani 1 1 d . . . . .
H32 H 0.972400 0.620366 0.441387 0.049 Uiso 1 1 calc R U . . .
C33 C 0.91298(13) 0.5632(3) 0.50319(16) 0.0355(6) Uani 1 1 d . . . . .
H33 H 0.903240 0.486930 0.479106 0.043 Uiso 1 1 calc R U . . .
C34 C 0.84046(11) 0.6441(2) 0.67151(15) 0.0286(5) Uani 1 1 d . . . . .
C35 C 0.81123(11) 0.6400(2) 0.73670(15) 0.0285(5) Uani 1 1 d . . . . .
C36 C 0.76942(11) 0.5440(2) 0.74433(14) 0.0271(5) Uani 1 1 d . . . . .
C37 C 0.74199(11) 0.5503(2) 0.80882(14) 0.0262(5) Uani 1 1 d . . . . .
C38 C 0.76003(12) 0.6445(2) 0.86420(16) 0.0309(5) Uani 1 1 d . . . . .
H38 H 0.742042 0.647848 0.906048 0.037 Uiso 1 1 calc R U . . .
C39 C 0.80379(13) 0.7325(3) 0.85835(18) 0.0359(6) Uani 1 1 d . . . . .
H39 H 0.816606 0.792120 0.896927 0.043 Uiso 1 1 calc R U . . .
C40 C 0.82815(12) 0.7305(2) 0.79437(17) 0.0331(6) Uani 1 1 d . . . . .
H40 H 0.856667 0.791202 0.789450 0.040 Uiso 1 1 calc R U . . .
C41 C 0.69568(11) 0.4653(2) 0.82288(14) 0.0248(5) Uani 1 1 d . . . . .
H41 H 0.677659 0.486770 0.862907 0.030 Uiso 1 1 calc R U . . .
C42 C 0.62626(10) 0.2971(2) 0.81369(13) 0.0221(5) Uani 1 1 d . . . . .
H42 H 0.618315 0.345015 0.856925 0.027 Uiso 1 1 calc R U . . .
C43 C 0.65208(10) 0.1736(2) 0.84726(13) 0.0231(5) Uani 1 1 d . . . . .
C44 C 0.66619(11) 0.0793(2) 0.80101(14) 0.0264(5) Uani 1 1 d . . . . .
H44 H 0.657081 0.089284 0.747144 0.032 Uiso 1 1 calc R U . . .
C45 C 0.69370(12) -0.0291(2) 0.83495(15) 0.0300(5) Uani 1 1 d . . . . .
H45 H 0.703945 -0.090577 0.803920 0.036 Uiso 1 1 calc R U . . .
C46 C 0.70599(12) -0.0462(3) 0.91506(16) 0.0307(5) Uani 1 1 d . . . . .
H46 H 0.724585 -0.118937 0.937627 0.037 Uiso 1 1 calc R U . . .
C47 C 0.69055(11) 0.0452(2) 0.96150(14) 0.0275(5) Uani 1 1 d . . . . .
H47 H 0.697588 0.033072 1.014991 0.033 Uiso 1 1 calc R U . . .
C48 C 0.66455(11) 0.1548(2) 0.92757(14) 0.0252(5) Uani 1 1 d . . . . .
H48 H 0.655272 0.216808 0.958963 0.030 Uiso 1 1 calc R U . . .
C49 C 0.56454(10) 0.2938(2) 0.74967(13) 0.0213(5) Uani 1 1 d . . . . .
C50 C 0.54060(11) 0.4034(2) 0.71226(14) 0.0254(5) Uani 1 1 d . . . . .
H50 H 0.564576 0.475009 0.722476 0.030 Uiso 1 1 calc R U . . .
C51 C 0.48130(12) 0.4068(2) 0.65992(14) 0.0266(5) Uani 1 1 d . . . . .
H51 H 0.465735 0.480308 0.635425 0.032 Uiso 1 1 calc R U . . .
C52 C 0.44536(12) 0.3001(3) 0.64427(14) 0.0281(5) Uani 1 1 d . . . . .
H52 H 0.405494 0.302197 0.609726 0.034 Uiso 1 1 calc R U . . .
C53 C 0.46902(12) 0.1909(3) 0.68021(14) 0.0279(5) Uani 1 1 d . . . . .
H53 H 0.445277 0.119075 0.669235 0.033 Uiso 1 1 calc R U . . .
C54 C 0.52829(11) 0.1879(2) 0.73279(14) 0.0255(5) Uani 1 1 d . . . . .
H54 H 0.543765 0.114059 0.756883 0.031 Uiso 1 1 calc R U . . .
N1 N 0.52770(9) 0.09953(19) 0.42970(11) 0.0223(4) Uani 1 1 d . . . . .
N2 N 0.78576(13) 0.1497(3) 0.73342(17) 0.0205(6) Uani 0.680(3) 1 d . U P B 1
N2A N 0.7899(3) 0.2075(7) 0.7155(4) 0.0205(6) Uani 0.320(3) 1 d . U P B 2
N3 N 0.87434(10) 0.7382(2) 0.66046(14) 0.0327(5) Uani 1 1 d . . . . .
N4 N 0.67613(9) 0.3638(2) 0.78722(11) 0.0241(4) Uani 1 1 d . . . . .
O1 O 0.66656(8) 0.22093(16) 0.61873(10) 0.0255(4) Uani 1 1 d . . . . .
O2 O 0.75727(8) 0.4550(2) 0.69226(10) 0.0344(4) Uani 1 1 d . . . . .
S1 S 0.54918(3) 0.27175(5) 0.53544(3) 0.02136(13) Uani 1 1 d . . . . .
S2 S 0.83593(3) 0.52135(6) 0.60568(4) 0.02868(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2A 1.802(7) . ?
Zn1 O1 1.9210(16) . ?
Zn1 O2 1.946(2) . ?
Zn1 N4 2.0161(19) . ?
Zn1 N2 2.129(3) . ?
C1 C6 1.401(3) . ?
C1 C2 1.403(3) . ?
C1 S1 1.733(2) . ?
C2 N1 1.386(3) . ?
C2 C3 1.405(3) . ?
C3 C4 1.380(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.309(3) . ?
C7 C8 1.469(3) . ?
C7 S1 1.752(2) . ?
C8 C13 1.393(3) . ?
C8 C9 1.420(3) . ?
C9 O1 1.308(3) . ?
C9 C10 1.426(3) . ?
C10 C11 1.408(4) . ?
C10 C14 1.424(4) . ?
C11 C12 1.368(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N2 1.217(5) . ?
C14 N2A 1.636(8) . ?
C14 H14 0.9300 . ?
C15 N2 1.497(4) . ?
C15 C16 1.519(9) . ?
C15 C22 1.565(5) . ?
C15 H15 0.9800 . ?
C15A C16A 1.48(2) . ?
C15A N2A 1.500(10) . ?
C15A C22 1.742(8) . ?
C15A H15A 0.9800 . ?
C16 C21 1.374(10) . ?
C16 C17 1.396(7) . ?
C16A C17A 1.37(2) . ?
C16A C21A 1.42(2) . ?
C17 C18 1.397(6) . ?
C17 H17 0.9300 . ?
C17A C18A 1.52(4) . ?
C17A H17A 0.9300 . ?
C18 C19 1.368(19) . ?
C18 H18 0.9300 . ?
C18A C19A 1.52(4) . ?
C18A H18A 0.9300 . ?
C19 C20 1.296(18) . ?
C19 H19 0.9300 . ?
C19A C20A 1.379(19) . ?
C19A H19A 0.9300 . ?
C20 C21 1.391(8) . ?
C20 H20 0.9300 . ?
C20A C21A 1.389(12) . ?
C20A H20A 0.9300 . ?
C21 H21 0.9300 . ?
C21A H21A 0.9300 . ?
C22 C23 1.351(6) . ?
C22 C27 1.380(6) . ?
C23 C24 1.364(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.358(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.385(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.398(4) . ?
C28 C29 1.403(4) . ?
C28 S2 1.735(3) . ?
C29 N3 1.382(4) . ?
C29 C30 1.405(4) . ?
C30 C31 1.375(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.393(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.387(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 N3 1.310(3) . ?
C34 C35 1.465(4) . ?
C34 S2 1.757(3) . ?
C35 C40 1.397(4) . ?
C35 C36 1.421(4) . ?
C36 O2 1.315(3) . ?
C36 C37 1.430(4) . ?
C37 C38 1.401(4) . ?
C37 C41 1.446(3) . ?
C38 C39 1.380(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.378(4) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 N4 1.287(3) . ?
C41 H41 0.9300 . ?
C42 N4 1.491(3) . ?
C42 C43 1.515(3) . ?
C42 C49 1.526(3) . ?
C42 H42 0.9800 . ?
C43 C48 1.394(3) . ?
C43 C44 1.397(3) . ?
C44 C45 1.386(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.388(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.388(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.387(4) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C54 1.386(3) . ?
C49 C50 1.397(3) . ?
C50 C51 1.391(3) . ?
C50 H50 0.9300 . ?
C51 C52 1.389(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.382(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.392(3) . ?
C53 H53 0.9300 . ?
C54 H54 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
N2A Zn1 O1 98.0(2) . . ?
N2A Zn1 O2 95.8(2) . . ?
O1 Zn1 O2 116.16(8) . . ?
N2A Zn1 N4 135.2(2) . . ?
O1 Zn1 N4 115.21(8) . . ?
O2 Zn1 N4 95.48(8) . . ?
O1 Zn1 N2 94.24(10) . . ?
O2 Zn1 N2 113.73(11) . . ?
N4 Zn1 N2 123.68(10) . . ?
C6 C1 C2 121.6(2) . . ?
C6 C1 S1 128.92(19) . . ?
C2 C1 S1 109.49(18) . . ?
N1 C2 C1 115.3(2) . . ?
N1 C2 C3 125.1(2) . . ?
C1 C2 C3 119.5(2) . . ?
C4 C3 C2 118.5(2) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 121.5(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 117.9(2) . . ?
C5 C6 H6 121.0 . . ?
C1 C6 H6 121.0 . . ?
N1 C7 C8 121.9(2) . . ?
N1 C7 S1 115.72(18) . . ?
C8 C7 S1 122.34(17) . . ?
C13 C8 C9 120.2(2) . . ?
C13 C8 C7 118.2(2) . . ?
C9 C8 C7 121.6(2) . . ?
O1 C9 C8 118.9(2) . . ?
O1 C9 C10 123.7(2) . . ?
C8 C9 C10 117.5(2) . . ?
C11 C10 C14 114.6(3) . . ?
C11 C10 C9 120.0(2) . . ?
C14 C10 C9 125.4(3) . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C12 C13 C8 121.7(2) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
N2 C14 C10 130.4(3) . . ?
C10 C14 N2A 119.7(4) . . ?
N2 C14 H14 114.8 . . ?
C10 C14 H14 114.8 . . ?
N2 C15 C16 110.3(4) . . ?
N2 C15 C22 109.8(3) . . ?
C16 C15 C22 112.1(4) . . ?
N2 C15 H15 108.2 . . ?
C16 C15 H15 108.2 . . ?
C22 C15 H15 108.2 . . ?
C16A C15A N2A 114.9(10) . . ?
C16A C15A C22 108.9(9) . . ?
N2A C15A C22 101.8(5) . . ?
C16A C15A H15A 110.3 . . ?
N2A C15A H15A 110.3 . . ?
C22 C15A H15A 110.3 . . ?
C21 C16 C17 118.7(7) . . ?
C21 C16 C15 120.9(5) . . ?
C17 C16 C15 120.2(7) . . ?
C17A C16A C21A 118.1(18) . . ?
C17A C16A C15A 121.1(14) . . ?
C21A C16A C15A 120.7(14) . . ?
C16 C17 C18 120.3(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C16A C17A C18A 129.8(17) . . ?
C16A C17A H17A 115.1 . . ?
C18A C17A H17A 115.1 . . ?
C19 C18 C17 115.3(7) . . ?
C19 C18 H18 122.3 . . ?
C17 C18 H18 122.3 . . ?
C17A C18A C19A 102.4(17) . . ?
C17A C18A H18A 128.8 . . ?
C19A C18A H18A 128.8 . . ?
C20 C19 C18 127.3(10) . . ?
C20 C19 H19 116.3 . . ?
C18 C19 H19 116.3 . . ?
C20A C19A C18A 129.2(17) . . ?
C20A C19A H19A 115.4 . . ?
C18A C19A H19A 115.4 . . ?
C19 C20 C21 116.9(7) . . ?
C19 C20 H20 121.5 . . ?
C21 C20 H20 121.5 . . ?
C19A C20A C21A 118.8(11) . . ?
C19A C20A H20A 120.6 . . ?
C21A C20A H20A 120.6 . . ?
C16 C21 C20 121.1(5) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C20A C21A C16A 120.4(13) . . ?
C20A C21A H21A 119.8 . . ?
C16A C21A H21A 119.8 . . ?
C23 C22 C27 118.6(3) . . ?
C23 C22 C15 110.2(4) . . ?
C27 C22 C15 130.8(3) . . ?
C23 C22 C15A 149.8(4) . . ?
C27 C22 C15A 86.8(4) . . ?
C22 C23 C24 121.3(3) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.1(3) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C22 C27 C26 120.8(3) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C33 C28 C29 121.4(2) . . ?
C33 C28 S2 129.1(2) . . ?
C29 C28 S2 109.5(2) . . ?
N3 C29 C28 115.3(2) . . ?
N3 C29 C30 124.9(3) . . ?
C28 C29 C30 119.7(3) . . ?
C31 C30 C29 118.6(3) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C32 121.5(3) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C28 117.9(3) . . ?
C32 C33 H33 121.1 . . ?
C28 C33 H33 121.1 . . ?
N3 C34 C35 121.9(2) . . ?
N3 C34 S2 115.2(2) . . ?
C35 C34 S2 122.83(19) . . ?
C40 C35 C36 120.0(2) . . ?
C40 C35 C34 118.0(2) . . ?
C36 C35 C34 121.9(2) . . ?
O2 C36 C35 119.3(2) . . ?
O2 C36 C37 123.2(2) . . ?
C35 C36 C37 117.5(2) . . ?
C38 C37 C36 119.7(2) . . ?
C38 C37 C41 115.3(2) . . ?
C36 C37 C41 125.0(2) . . ?
C39 C38 C37 121.8(3) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C40 C39 C38 118.9(3) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C39 C40 C35 121.9(2) . . ?
C39 C40 H40 119.1 . . ?
C35 C40 H40 119.1 . . ?
N4 C41 C37 128.5(2) . . ?
N4 C41 H41 115.8 . . ?
C37 C41 H41 115.8 . . ?
N4 C42 C43 108.72(18) . . ?
N4 C42 C49 111.31(18) . . ?
C43 C42 C49 116.2(2) . . ?
N4 C42 H42 106.7 . . ?
C43 C42 H42 106.7 . . ?
C49 C42 H42 106.7 . . ?
C48 C43 C44 118.6(2) . . ?
C48 C43 C42 119.0(2) . . ?
C44 C43 C42 122.4(2) . . ?
C45 C44 C43 120.4(2) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.3(2) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C47 120.0(2) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 119.5(2) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C43 121.2(2) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
C54 C49 C50 118.6(2) . . ?
C54 C49 C42 122.0(2) . . ?
C50 C49 C42 119.0(2) . . ?
C51 C50 C49 120.7(2) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C52 C51 C50 119.9(2) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C53 C52 C51 119.8(2) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 120.2(2) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 120.8(2) . . ?
C49 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C7 N1 C2 110.4(2) . . ?
C14 N2 C15 114.7(3) . . ?
C14 N2 Zn1 118.6(2) . . ?
C15 N2 Zn1 126.2(2) . . ?
C15A N2A C14 123.3(5) . . ?
C15A N2A Zn1 119.8(5) . . ?
C14 N2A Zn1 115.8(4) . . ?
C34 N3 C29 110.9(2) . . ?
C41 N4 C42 116.08(19) . . ?
C41 N4 Zn1 118.68(16) . . ?
C42 N4 Zn1 124.91(15) . . ?
C9 O1 Zn1 126.49(16) . . ?
C36 O2 Zn1 123.30(16) . . ?
C1 S1 C7 89.03(11) . . ?
C28 S2 C34 89.08(13) . . ?

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
C6 C1 C2 N1 -179.9(2) . . . . ?
S1 C1 C2 N1 0.6(3) . . . . ?
C6 C1 C2 C3 0.7(3) . . . . ?
S1 C1 C2 C3 -178.75(18) . . . . ?
N1 C2 C3 C4 -180.0(2) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
S1 C1 C6 C5 179.05(19) . . . . ?
N1 C7 C8 C13 -13.0(3) . . . . ?
S1 C7 C8 C13 167.20(17) . . . . ?
N1 C7 C8 C9 168.0(2) . . . . ?
S1 C7 C8 C9 -11.8(3) . . . . ?
C13 C8 C9 O1 -178.6(2) . . . . ?
C7 C8 C9 O1 0.4(3) . . . . ?
C13 C8 C9 C10 1.7(3) . . . . ?
C7 C8 C9 C10 -179.3(2) . . . . ?
O1 C9 C10 C11 -179.7(2) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
O1 C9 C10 C14 1.7(4) . . . . ?
C8 C9 C10 C14 -178.6(3) . . . . ?
C14 C10 C11 C12 177.8(3) . . . . ?
C9 C10 C11 C12 -1.0(4) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C11 C12 C13 C8 1.4(4) . . . . ?
C9 C8 C13 C12 -2.4(3) . . . . ?
C7 C8 C13 C12 178.6(2) . . . . ?
C11 C10 C14 N2 -168.2(4) . . . . ?
C9 C10 C14 N2 10.5(7) . . . . ?
C11 C10 C14 N2A 165.4(4) . . . . ?
C9 C10 C14 N2A -15.9(5) . . . . ?
N2 C15 C16 C21 -133.8(6) . . . . ?
C22 C15 C16 C21 103.4(7) . . . . ?
N2 C15 C16 C17 41.2(8) . . . . ?
C22 C15 C16 C17 -81.6(8) . . . . ?
N2A C15A C16A C17A 97.8(17) . . . . ?
C22 C15A C16A C17A -148.8(15) . . . . ?
N2A C15A C16A C21A -83.2(19) . . . . ?
C22 C15A C16A C21A 30.2(19) . . . . ?
C21 C16 C17 C18 -1.9(10) . . . . ?
C15 C16 C17 C18 -177.0(5) . . . . ?
C21A C16A C17A C18A -5(3) . . . . ?
C15A C16A C17A C18A 174(2) . . . . ?
C16 C17 C18 C19 3.9(10) . . . . ?
C16A C17A C18A C19A 11(3) . . . . ?
C17 C18 C19 C20 -6.4(16) . . . . ?
C17A C18A C19A C20A -12(3) . . . . ?
C18 C19 C20 C21 6.1(17) . . . . ?
C18A C19A C20A C21A 6(2) . . . . ?
C17 C16 C21 C20 1.5(10) . . . . ?
C15 C16 C21 C20 176.6(5) . . . . ?
C19 C20 C21 C16 -3.4(11) . . . . ?
C19A C20A C21A C16A 3.3(17) . . . . ?
C17A C16A C21A C20A -4(2) . . . . ?
C15A C16A C21A C20A 176.8(12) . . . . ?
N2 C15 C22 C23 82.7(4) . . . . ?
C16 C15 C22 C23 -154.3(4) . . . . ?
N2 C15 C22 C27 -105.1(4) . . . . ?
C16 C15 C22 C27 17.9(6) . . . . ?
C16A C15A C22 C23 -114.3(10) . . . . ?
N2A C15A C22 C23 7.4(11) . . . . ?
C16A C15A C22 C27 96.5(9) . . . . ?
N2A C15A C22 C27 -141.8(5) . . . . ?
C27 C22 C23 C24 -1.0(5) . . . . ?
C15 C22 C23 C24 172.3(3) . . . . ?
C15A C22 C23 C24 -145.4(7) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
C24 C25 C26 C27 -0.5(5) . . . . ?
C23 C22 C27 C26 1.1(5) . . . . ?
C15 C22 C27 C26 -170.5(3) . . . . ?
C15A C22 C27 C26 164.0(4) . . . . ?
C25 C26 C27 C22 -0.4(5) . . . . ?
C33 C28 C29 N3 -176.9(2) . . . . ?
S2 C28 C29 N3 1.0(3) . . . . ?
C33 C28 C29 C30 0.4(4) . . . . ?
S2 C28 C29 C30 178.2(2) . . . . ?
N3 C29 C30 C31 176.9(3) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C29 C30 C31 C32 -0.4(4) . . . . ?
C30 C31 C32 C33 0.3(5) . . . . ?
C31 C32 C33 C28 0.0(4) . . . . ?
C29 C28 C33 C32 -0.4(4) . . . . ?
S2 C28 C33 C32 -177.8(2) . . . . ?
N3 C34 C35 C40 -9.7(4) . . . . ?
S2 C34 C35 C40 167.2(2) . . . . ?
N3 C34 C35 C36 173.6(2) . . . . ?
S2 C34 C35 C36 -9.5(3) . . . . ?
C40 C35 C36 O2 -175.5(2) . . . . ?
C34 C35 C36 O2 1.2(4) . . . . ?
C40 C35 C36 C37 5.1(4) . . . . ?
C34 C35 C36 C37 -178.2(2) . . . . ?
O2 C36 C37 C38 176.5(2) . . . . ?
C35 C36 C37 C38 -4.2(3) . . . . ?
O2 C36 C37 C41 -3.4(4) . . . . ?
C35 C36 C37 C41 176.0(2) . . . . ?
C36 C37 C38 C39 0.2(4) . . . . ?
C41 C37 C38 C39 -179.9(2) . . . . ?
C37 C38 C39 C40 2.9(4) . . . . ?
C38 C39 C40 C35 -2.0(4) . . . . ?
C36 C35 C40 C39 -2.2(4) . . . . ?
C34 C35 C40 C39 -178.9(2) . . . . ?
C38 C37 C41 N4 -171.4(2) . . . . ?
C36 C37 C41 N4 8.5(4) . . . . ?
N4 C42 C43 C48 109.3(2) . . . . ?
C49 C42 C43 C48 -124.2(2) . . . . ?
N4 C42 C43 C44 -68.1(3) . . . . ?
C49 C42 C43 C44 58.3(3) . . . . ?
C48 C43 C44 C45 -1.8(4) . . . . ?
C42 C43 C44 C45 175.6(2) . . . . ?
C43 C44 C45 C46 1.7(4) . . . . ?
C44 C45 C46 C47 0.2(4) . . . . ?
C45 C46 C47 C48 -1.9(4) . . . . ?
C46 C47 C48 C43 1.7(4) . . . . ?
C44 C43 C48 C47 0.2(4) . . . . ?
C42 C43 C48 C47 -177.4(2) . . . . ?
N4 C42 C49 C54 136.4(2) . . . . ?
C43 C42 C49 C54 11.3(3) . . . . ?
N4 C42 C49 C50 -50.2(3) . . . . ?
C43 C42 C49 C50 -175.3(2) . . . . ?
C54 C49 C50 C51 0.8(3) . . . . ?
C42 C49 C50 C51 -172.8(2) . . . . ?
C49 C50 C51 C52 -0.2(3) . . . . ?
C50 C51 C52 C53 -0.7(4) . . . . ?
C51 C52 C53 C54 0.9(4) . . . . ?
C50 C49 C54 C53 -0.6(3) . . . . ?
C42 C49 C54 C53 172.9(2) . . . . ?
C52 C53 C54 C49 -0.3(4) . . . . ?
C8 C7 N1 C2 179.3(2) . . . . ?
S1 C7 N1 C2 -0.9(2) . . . . ?
C1 C2 N1 C7 0.2(3) . . . . ?
C3 C2 N1 C7 179.4(2) . . . . ?
C10 C14 N2 C15 176.1(4) . . . . ?
C10 C14 N2 Zn1 -11.9(6) . . . . ?
C16 C15 N2 C14 60.8(5) . . . . ?
C22 C15 N2 C14 -175.1(4) . . . . ?
C16 C15 N2 Zn1 -110.5(4) . . . . ?
C22 C15 N2 Zn1 13.5(4) . . . . ?
C16A C15A N2A C14 18.8(12) . . . . ?
C22 C15A N2A C14 -98.7(6) . . . . ?
C16A C15A N2A Zn1 -173.7(8) . . . . ?
C22 C15A N2A Zn1 68.9(6) . . . . ?
C10 C14 N2A C15A -156.6(5) . . . . ?
C10 C14 N2A Zn1 35.4(6) . . . . ?
O1 Zn1 N2A C15A 157.9(5) . . . . ?
O2 Zn1 N2A C15A 40.4(6) . . . . ?
N4 Zn1 N2A C15A -63.3(7) . . . . ?
O1 Zn1 N2A C14 -33.6(4) . . . . ?
O2 Zn1 N2A C14 -151.1(4) . . . . ?
N4 Zn1 N2A C14 105.1(4) . . . . ?
C35 C34 N3 C29 174.6(2) . . . . ?
S2 C34 N3 C29 -2.6(3) . . . . ?
C28 C29 N3 C34 1.0(3) . . . . ?
C30 C29 N3 C34 -176.1(3) . . . . ?
C37 C41 N4 C42 -178.4(2) . . . . ?
C37 C41 N4 Zn1 7.9(3) . . . . ?
C43 C42 N4 C41 -116.5(2) . . . . ?
C49 C42 N4 C41 114.3(2) . . . . ?
C43 C42 N4 Zn1 56.7(2) . . . . ?
C49 C42 N4 Zn1 -72.5(2) . . . . ?
C8 C9 O1 Zn1 171.61(15) . . . . ?
C10 C9 O1 Zn1 -8.7(3) . . . . ?
C35 C36 O2 Zn1 162.93(18) . . . . ?
C37 C36 O2 Zn1 -17.7(3) . . . . ?
C6 C1 S1 C7 179.7(2) . . . . ?
C2 C1 S1 C7 -0.84(17) . . . . ?
N1 C7 S1 C1 1.02(18) . . . . ?
C8 C7 S1 C1 -179.16(19) . . . . ?
C33 C28 S2 C34 175.7(3) . . . . ?
C29 C28 S2 C34 -1.94(19) . . . . ?
N3 C34 S2 C28 2.7(2) . . . . ?
C35 C34 S2 C28 -174.4(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C15A H15A O2 0.98 2.49 3.022(8) 114.2 .

_refine_diff_density_max         0.834
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.070



####################################################################### 
# 
# 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_20201230e
_database_code_depnum_ccdc_archive 'CCDC 2055758'
loop_
_audit_author_name
_audit_author_address
'Xiang-Jun Zheng'
;Beijing Normal University
China
;
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;
_audit_creation_date             2021-01-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_formula_moiety         'C42 H30 N4 O2 S2 Zn'
_chemical_formula_sum            'C42 H30 N4 O2 S2 Zn'
_chemical_formula_weight         752.260
_chemical_oxdiff_formula         'C H O N S Zn'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn -1.55628 0.70462 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.16130(17)
_cell_length_b                   14.4849(3)
_cell_length_c                   14.8515(3)
_cell_angle_alpha                118.3611(19)
_cell_angle_beta                 94.9008(16)
_cell_angle_gamma                96.0026(15)
_cell_volume                     1704.06(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17915
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.3510
_cell_measurement_theta_min      3.3950
_exptl_absorpt_coefficient_mu    2.504
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       block
_exptl_crystal_F_000             776.221
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.9985
_diffrn_reflns_Laue_measured_fraction_max 0.9578
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23231
_diffrn_reflns_point_group_measured_fraction_full 0.9985
_diffrn_reflns_point_group_measured_fraction_max 0.9578
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.49
_diffrn_reflns_theta_min         3.42
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9578
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  26.00   0.50    0.05    --  -46.95  19.00 -90.00   98
  2  ω    -23.00  28.00   0.50    0.05    --  -46.95  19.00  30.00  102
  3  ω    -59.00 -29.00   0.50    0.12    -- -102.00  61.00-150.00   60
  4  ω    -69.00 -29.00   0.50    0.12    -- -102.00  61.00-180.00   80
  5  ω    -68.00 -29.00   0.50    0.12    -- -102.00  61.00-120.00   78
  6  ω    -80.00 -54.00   0.50    0.05    --  -46.95 127.00  18.00   52
  7  ω     64.00 119.00   0.50    0.05    --   46.95 143.00-171.00  110
  8  ω     65.00 136.00   0.50    0.12    --  104.75 143.00-171.00  142
  9  ω    130.00 177.00   0.50    0.12    --  104.75 125.00-120.00   94
 10  ω    134.00 160.00   0.50    0.12    --  104.75 125.00 -30.00   52
 11  ω     85.00 115.00   0.50    0.12    --  104.75 125.00-120.00   60
 12  ω     97.00 122.00   0.50    0.12    --  104.75  45.00-180.00   50
 13  ω    101.00 178.00   0.50    0.12    --  104.75  15.00-150.00  154
 14  ω    145.00 177.00   0.50    0.12    --  104.75  45.00-180.00   64
 15  ω     77.00 144.00   0.50    0.12    --  104.75 127.00  18.00  134
 16  ω    134.00 160.00   0.50    0.12    --  104.75  30.00 120.00   52
 17  ω     93.00 127.00   0.50    0.12    --  104.75  30.00 120.00   68
 18  ω     58.00 108.00   0.50    0.12    --  104.75 -77.00 -30.00  100
 19  ω     66.00 118.00   0.50    0.12    --  104.75-127.00 -57.00  104
 20  ω     54.00  96.00   0.50    0.05    --   46.95-127.00 -57.00   84
 21  ω     32.00 100.00   0.50    0.12    --  104.75 -77.00 -90.00  136
 22  ω     33.00  98.00   0.50    0.12    --  104.75 -94.00 -30.00  130
 23  ω     32.00  88.00   0.50    0.12    --  104.75-125.00 -30.00  112
 24  ω     38.00  63.00   0.50    0.12    --  104.75 -61.00 -90.00   50
 25  ω    -21.00  28.00   0.50    0.05    --   46.95 -19.00-180.00   98
 26  ω   -100.00 -75.00   0.50    0.05    --  -46.95 143.00-171.00   50
 27  ω    -69.00 -40.00   0.50    0.12    -- -102.00 143.00-171.00   58
 28  ω   -114.00 -83.00   0.50    0.12    -- -102.00 127.00  18.00   62
 29  ω   -102.00 -32.00   0.50    0.12    -- -102.00 125.00  60.00  140
 30  ω    -69.00 -29.00   0.50    0.12    -- -102.00  61.00  60.00   80
 31  ω   -117.00 -29.00   0.50    0.05    --  -46.95 -77.00 -30.00  176
 32  ω    -92.00 -59.00   0.50    0.05    --  -46.95-143.00 132.00   66
 33  ω   -117.00 -72.00   0.50    0.05    --  -46.95-125.00  30.00   90
 34  ω   -116.00 -72.00   0.50    0.05    --  -46.95-127.00 -57.00   88
 35  ω   -135.00 -90.00   0.50    0.12    -- -102.00 -30.00 -30.00   90
 36  ω   -147.00-102.00   0.50    0.12    -- -102.00-127.00 -57.00   90
 37  ω   -175.00-140.00   0.50    0.12    -- -102.00 -30.00 -30.00   70
 38  ω   -175.00 -97.00   0.50    0.12    -- -102.00 -30.00   0.00  156
 39  ω   -161.00-135.00   0.50    0.12    -- -102.00-143.00 132.00   52
 40  ω     65.00  90.00   0.50    0.05    --   46.95-143.00 132.00   50
 41  ω     97.00 130.00   0.50    0.12    --  104.75-143.00 132.00   66
 42  ω     73.00 108.00   0.50    0.12    --  104.75 -94.00 150.00   70
 43  ω     70.00 108.00   0.50    0.12    --  104.75 -77.00 120.00   76
 44  ω     32.00  60.00   0.50    0.12    --  104.75 -94.00 150.00   56
 45  ω   -127.00 -73.00   0.50    0.12    -- -102.00 143.00-171.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0290232000
_diffrn_orient_matrix_UB_12      -0.0423391000
_diffrn_orient_matrix_UB_13      -0.1124626000
_diffrn_orient_matrix_UB_21      0.1493593000
_diffrn_orient_matrix_UB_22      0.0765149000
_diffrn_orient_matrix_UB_23      0.0391830000
_diffrn_orient_matrix_UB_31      0.0783445000
_diffrn_orient_matrix_UB_32      -0.0858640000
_diffrn_orient_matrix_UB_33      0.0071977000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              15
_reflns_limit_k_min              -18
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                6420
_reflns_number_total             6862
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.3456
_refine_diff_density_min         -0.5568
_refine_diff_density_rms         0.0771
_refine_ls_d_res_high            0.7929
_refine_ls_d_res_low             12.9122
_refine_ls_goodness_of_fit_ref   1.0404
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    58
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6862
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.0404
_refine_ls_shift/su_max          0.0013
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²+0.8525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0964
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C36(H36a,H36b)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C35(H35), C5(H5), C3(H3), C14(H14), C26(H26), C11(H11), C33(H33),
 C19(H19), C20(H20), C32(H32), C13(H13), C34(H34), C39(H39), C23(H23), C18(H18),
  C38(H38), C41(H41), C24(H24), C25(H25), C17(H17), C12(H12), C2(H2), C4(H4),
 C40(H40), C42(H42)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Zn1 Zn 0.99397(2) -0.001905(16) 0.258133(17) 0.01566(8) Uani 1.000000 .
S1 S 0.62030(4) -0.13712(3) 0.02399(3) 0.01748(10) Uani 1.000000 .
S2 S 0.83572(4) 0.26506(3) 0.49288(3) 0.01913(10) Uani 1.000000 .
N4 N 1.11520(16) 0.02060(11) 0.16226(11) 0.0177(3) Uani 1.000000 .
C21 C 1.3691(2) 0.09876(15) 0.40977(14) 0.0228(4) Uani 1.000000 .
H21 H 1.3164(2) 0.15524(15) 0.43266(14) 0.0274(4) Uiso 1.000000 R
C9 C 0.79880(18) -0.20326(13) 0.16998(13) 0.0160(3) Uani 1.000000 .
C35 C 1.19326(19) 0.11197(14) 0.19114(14) 0.0186(3) Uani 1.000000 .
H35 H 1.25360(19) 0.11560(14) 0.14527(14) 0.0223(4) Uiso 1.000000 R
C7 C 0.60115(18) -0.26322(13) 0.01549(13) 0.0159(3) Uani 1.000000 .
C1 C 0.47880(19) -0.18746(13) -0.08123(13) 0.0179(3) Uani 1.000000 .
N1 N 0.50071(16) -0.33619(11) -0.05913(11) 0.0178(3) Uani 1.000000 .
O1 O 0.82001(13) -0.10796(9) 0.17961(9) 0.0174(2) Uani 1.000000 .
C5 C 0.3162(2) -0.35338(15) -0.20071(14) 0.0223(4) Uani 1.000000 .
H5 H 0.2838(2) -0.42539(15) -0.22515(14) 0.0267(4) Uiso 1.000000 R
C15 C 1.16337(19) -0.00577(15) 0.44219(13) 0.0216(4) Uani 1.000000 .
H15a H 1.13918(19) 0.06386(15) 0.48656(13) 0.0259(4) Uiso 1.000000 R
H15b H 1.16549(19) -0.04416(15) 0.48076(13) 0.0259(4) Uiso 1.000000 R
C3 C 0.3029(2) -0.19333(15) -0.21257(14) 0.0234(4) Uani 1.000000 .
H3 H 0.2585(2) -0.15976(15) -0.24500(14) 0.0280(4) Uiso 1.000000 R
C14 C 0.99069(19) -0.15924(14) 0.32483(13) 0.0185(3) Uani 1.000000 .
H14 H 1.02527(19) -0.18456(14) 0.36825(13) 0.0222(4) Uiso 1.000000 R
C6 C 0.42960(19) -0.29569(13) -0.11523(13) 0.0176(3) Uani 1.000000 .
C10 C 0.87801(19) -0.23130(13) 0.23830(13) 0.0176(3) Uani 1.000000 .
C26 C 0.8839(2) 0.53412(15) 0.75213(14) 0.0242(4) Uani 1.000000 .
H26 H 0.9599(2) 0.59230(15) 0.78731(14) 0.0291(4) Uiso 1.000000 R
C29 C 1.11021(18) 0.32665(13) 0.44676(13) 0.0170(3) Uani 1.000000 .
C11 C 0.8476(2) -0.33556(15) 0.22270(15) 0.0230(4) Uani 1.000000 .
H11 H 0.8977(2) -0.35245(15) 0.26863(15) 0.0276(4) Uiso 1.000000 R
C33 C 1.3284(2) 0.39075(15) 0.39755(15) 0.0239(4) Uani 1.000000 .
H33 H 1.4066(2) 0.44447(15) 0.41167(15) 0.0287(4) Uiso 1.000000 R
C19 C 1.5838(2) 0.02423(17) 0.34268(15) 0.0279(4) Uani 1.000000 .
H19 H 1.6732(2) 0.02968(17) 0.31880(15) 0.0335(5) Uiso 1.000000 R
C20 C 1.5027(2) 0.10734(16) 0.37444(16) 0.0265(4) Uani 1.000000 .
H20 H 1.5378(2) 0.16862(16) 0.37205(16) 0.0318(5) Uiso 1.000000 R
C32 C 1.3115(2) 0.29326(14) 0.30823(14) 0.0211(4) Uani 1.000000 .
H32 H 1.3773(2) 0.28293(14) 0.26118(14) 0.0253(4) Uiso 1.000000 R
N3 N 1.02071(16) 0.44160(12) 0.60655(11) 0.0197(3) Uani 1.000000 .
C13 C 0.6683(2) -0.38675(14) 0.07482(14) 0.0207(3) Uani 1.000000 .
H13 H 0.5998(2) -0.43903(14) 0.01945(14) 0.0248(4) Uiso 1.000000 R
C28 C 1.00320(19) 0.35201(13) 0.52005(13) 0.0175(3) Uani 1.000000 .
C34 C 1.2268(2) 0.40693(14) 0.46558(14) 0.0212(3) Uani 1.000000 .
H34 H 1.2365(2) 0.47269(14) 0.52505(14) 0.0255(4) Uiso 1.000000 R
N2 N 1.04903(15) -0.06424(11) 0.34909(11) 0.0173(3) Uani 1.000000 .
C39 C 1.2869(2) -0.25949(15) 0.12891(15) 0.0250(4) Uani 1.000000 .
H39 H 1.3704(2) -0.25940(15) 0.16923(15) 0.0299(5) Uiso 1.000000 R
C23 C 0.6520(2) 0.35782(15) 0.64671(15) 0.0246(4) Uani 1.000000 .
H23 H 0.5755(2) 0.29986(15) 0.61200(15) 0.0295(5) Uiso 1.000000 R
C18 C 1.5312(2) -0.06668(16) 0.34667(15) 0.0270(4) Uani 1.000000 .
H18 H 1.5867(2) -0.12153(16) 0.32720(15) 0.0324(5) Uiso 1.000000 R
C38 C 1.2679(2) -0.16821(14) 0.12396(14) 0.0231(4) Uani 1.000000 .
H38 H 1.3387(2) -0.10703(14) 0.16101(14) 0.0277(4) Uiso 1.000000 R
C37 C 1.1430(2) -0.16780(14) 0.06367(13) 0.0191(3) Uani 1.000000 .
C41 C 1.0574(2) -0.35152(15) 0.01318(16) 0.0271(4) Uani 1.000000 .
H41 H 0.9870(2) -0.41294(15) -0.02415(16) 0.0325(5) Uiso 1.000000 R
C24 C 0.6389(2) 0.44402(16) 0.74031(16) 0.0268(4) Uani 1.000000 .
H24 H 0.5523(2) 0.44426(16) 0.76879(16) 0.0321(5) Uiso 1.000000 R
C25 C 0.7546(2) 0.53091(16) 0.79261(15) 0.0269(4) Uani 1.000000 .
H25 H 0.7441(2) 0.58755(16) 0.85587(15) 0.0323(5) Uiso 1.000000 R
C22 C 0.78332(19) 0.36036(14) 0.60583(14) 0.0196(3) Uani 1.000000 .
C17 C 1.3957(2) -0.07634(15) 0.37968(14) 0.0235(4) Uani 1.000000 .
H17 H 1.3598(2) -0.13828(15) 0.38069(14) 0.0282(4) Uiso 1.000000 R
C12 C 0.7455(2) -0.41330(14) 0.14119(15) 0.0241(4) Uani 1.000000 .
H12 H 0.7287(2) -0.48228(14) 0.13098(15) 0.0289(5) Uiso 1.000000 R
C2 C 0.4172(2) -0.13566(14) -0.12996(14) 0.0219(4) Uani 1.000000 .
H2 H 0.4517(2) -0.06438(14) -0.10770(14) 0.0263(4) Uiso 1.000000 R
C27 C 0.89844(19) 0.44808(14) 0.65706(14) 0.0200(3) Uani 1.000000 .
C4 C 0.2534(2) -0.30143(15) -0.24791(15) 0.0240(4) Uani 1.000000 .
H4 H 0.1773(2) -0.33875(15) -0.30389(15) 0.0288(4) Uiso 1.000000 R
C40 C 1.1815(2) -0.35096(15) 0.07384(15) 0.0256(4) Uani 1.000000 .
H40 H 1.1942(2) -0.41197(15) 0.07762(15) 0.0307(5) Uiso 1.000000 R
C8 C 0.69061(18) -0.28368(13) 0.08867(13) 0.0164(3) Uani 1.000000 .
C31 C 1.19767(19) 0.20960(13) 0.28688(13) 0.0177(3) Uani 1.000000 .
C42 C 1.0385(2) -0.25984(14) 0.00833(14) 0.0222(4) Uani 1.000000 .
H42 H 0.9551(2) -0.26021(14) -0.03230(14) 0.0267(4) Uiso 1.000000 R
C16 C 1.31348(19) 0.00643(14) 0.41122(13) 0.0197(3) Uani 1.000000 .
C36 C 1.1215(2) -0.06830(14) 0.05868(13) 0.0221(4) Uani 1.000000 .
H36a H 1.0301(2) -0.08230(14) 0.01296(13) 0.0266(4) Uiso 1.000000 R
H36b H 1.2030(2) -0.04860(14) 0.03020(13) 0.0266(4) Uiso 1.000000 R
O2 O 0.98965(13) 0.14854(9) 0.34548(9) 0.0185(2) Uani 1.000000 .
C30 C 1.09488(18) 0.22439(13) 0.35814(13) 0.0162(3) Uani 1.000000 .


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
Zn1 N4 2.0006(14) . ?
Zn1 O1 1.9308(12) . ?
Zn1 N2 2.0080(14) . ?
Zn1 O2 1.9428(12) . ?
S1 C7 1.7587(16) . ?
S1 C1 1.7401(17) . ?
S2 C28 1.7637(17) . ?
S2 C22 1.7396(18) . ?
N4 C35 1.287(2) . ?
N4 C36 1.475(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.389(3) . ?
C21 C16 1.391(3) . ?
C9 O1 1.310(2) . ?
C9 C10 1.431(2) . ?
C9 C8 1.420(2) . ?
C35 H35 0.9300 . ?
C35 C31 1.446(2) . ?
C7 N1 1.304(2) . ?
C7 C8 1.465(2) . ?
C1 C6 1.406(2) . ?
C1 C2 1.393(2) . ?
N1 C6 1.384(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.405(2) . ?
C5 C4 1.382(3) . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
C15 N2 1.477(2) . ?
C15 C16 1.506(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.387(3) . ?
C3 C4 1.401(3) . ?
C14 H14 0.9300 . ?
C14 C10 1.442(2) . ?
C14 N2 1.285(2) . ?
C10 C11 1.407(2) . ?
C26 H26 0.9300 . ?
C26 C25 1.379(3) . ?
C26 C27 1.400(3) . ?
C29 C28 1.469(2) . ?
C29 C34 1.397(2) . ?
C29 C30 1.421(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.385(3) . ?
C33 C34 1.387(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(3) . ?
C19 C18 1.384(3) . ?
C20 H20 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.404(2) . ?
N3 C28 1.303(2) . ?
N3 C27 1.387(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.385(3) . ?
C13 C8 1.397(2) . ?
C34 H34 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.386(3) . ?
C39 C40 1.387(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(3) . ?
C23 C22 1.398(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.391(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.393(3) . ?
C37 C42 1.389(2) . ?
C37 C36 1.510(2) . ?
C41 H41 0.9300 . ?
C41 C40 1.386(3) . ?
C41 C42 1.391(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.401(3) . ?
C25 H25 0.9300 . ?
C22 C27 1.404(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.393(3) . ?
C12 H12 0.9300 . ?
C2 H2 0.9300 . ?
C4 H4 0.9300 . ?
C40 H40 0.9300 . ?
C31 C30 1.432(2) . ?
C42 H42 0.9300 . ?
C36 H36a 0.9700 . ?
C36 H36b 0.9700 . ?
O2 C30 1.313(2) . ?

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
O1 Zn1 N4 109.97(6) . . ?
N2 Zn1 N4 127.70(6) . . ?
N2 Zn1 O1 95.06(5) . . ?
O2 Zn1 N4 94.24(5) . . ?
O2 Zn1 O1 124.30(5) . . ?
O2 Zn1 N2 108.65(6) . . ?
C1 S1 C7 88.90(8) . . ?
C22 S2 C28 89.08(8) . . ?
C35 N4 Zn1 120.62(12) . . ?
C36 N4 Zn1 120.61(11) . . ?
C36 N4 C35 118.73(15) . . ?
C20 C21 H21 119.70(11) . . ?
C16 C21 H21 119.70(11) . . ?
C16 C21 C20 120.60(17) . . ?
C10 C9 O1 123.49(15) . . ?
C8 C9 O1 119.08(15) . . ?
C8 C9 C10 117.42(15) . . ?
H35 C35 N4 116.34(10) . . ?
C31 C35 N4 127.32(16) . . ?
C31 C35 H35 116.34(10) . . ?
N1 C7 S1 115.44(12) . . ?
C8 C7 S1 121.91(12) . . ?
C8 C7 N1 122.65(15) . . ?
C6 C1 S1 109.45(12) . . ?
C2 C1 S1 128.99(14) . . ?
C2 C1 C6 121.55(16) . . ?
C6 N1 C7 111.13(14) . . ?
C9 O1 Zn1 124.38(10) . . ?
C6 C5 H5 120.52(10) . . ?
C4 C5 H5 120.52(11) . . ?
C4 C5 C6 118.97(17) . . ?
H15b C15 H15a 108.2 . . ?
N2 C15 H15a 109.66(9) . . ?
N2 C15 H15b 109.66(9) . . ?
C16 C15 H15a 109.66(10) . . ?
C16 C15 H15b 109.66(10) . . ?
C16 C15 N2 110.00(14) . . ?
C2 C3 H3 119.50(11) . . ?
C4 C3 H3 119.50(10) . . ?
C4 C3 C2 120.99(16) . . ?
C10 C14 H14 116.12(9) . . ?
N2 C14 H14 116.12(10) . . ?
N2 C14 C10 127.77(15) . . ?
N1 C6 C1 115.07(15) . . ?
C5 C6 C1 119.40(16) . . ?
C5 C6 N1 125.53(16) . . ?
C14 C10 C9 124.51(15) . . ?
C11 C10 C9 119.78(16) . . ?
C11 C10 C14 115.71(15) . . ?
C25 C26 H26 120.65(11) . . ?
C27 C26 H26 120.65(11) . . ?
C27 C26 C25 118.70(18) . . ?
C34 C29 C28 118.00(15) . . ?
C30 C29 C28 121.38(15) . . ?
C30 C29 C34 120.61(16) . . ?
H11 C11 C10 119.11(10) . . ?
C12 C11 C10 121.78(16) . . ?
C12 C11 H11 119.11(10) . . ?
C32 C33 H33 120.56(11) . . ?
C34 C33 H33 120.56(10) . . ?
C34 C33 C32 118.88(16) . . ?
C20 C19 H19 120.09(12) . . ?
C18 C19 H19 120.09(11) . . ?
C18 C19 C20 119.82(18) . . ?
C19 C20 C21 119.90(18) . . ?
H20 C20 C21 120.05(11) . . ?
H20 C20 C19 120.05(12) . . ?
H32 C32 C33 119.16(11) . . ?
C31 C32 C33 121.68(17) . . ?
C31 C32 H32 119.16(10) . . ?
C27 N3 C28 111.05(15) . . ?
C12 C13 H13 119.07(10) . . ?
C8 C13 H13 119.07(10) . . ?
C8 C13 C12 121.86(16) . . ?
C29 C28 S2 121.73(12) . . ?
N3 C28 S2 115.20(13) . . ?
N3 C28 C29 122.99(15) . . ?
C33 C34 C29 121.47(16) . . ?
H34 C34 C29 119.27(10) . . ?
H34 C34 C33 119.27(10) . . ?
C15 N2 Zn1 121.63(11) . . ?
C14 N2 Zn1 120.61(12) . . ?
C14 N2 C15 117.67(15) . . ?
C38 C39 H39 119.94(11) . . ?
C40 C39 H39 119.94(11) . . ?
C40 C39 C38 120.11(18) . . ?
C24 C23 H23 120.94(11) . . ?
C22 C23 H23 120.94(11) . . ?
C22 C23 C24 118.12(18) . . ?
H18 C18 C19 119.86(11) . . ?
C17 C18 C19 120.28(18) . . ?
C17 C18 H18 119.86(11) . . ?
H38 C38 C39 119.87(11) . . ?
C37 C38 C39 120.25(17) . . ?
C37 C38 H38 119.87(10) . . ?
C42 C37 C38 119.28(16) . . ?
C36 C37 C38 120.37(16) . . ?
C36 C37 C42 120.34(16) . . ?
C40 C41 H41 120.12(11) . . ?
C42 C41 H41 120.12(11) . . ?
C42 C41 C40 119.75(17) . . ?
H24 C24 C23 119.63(11) . . ?
C25 C24 C23 120.74(18) . . ?
C25 C24 H24 119.63(11) . . ?
C24 C25 C26 121.32(18) . . ?
H25 C25 C26 119.34(11) . . ?
H25 C25 C24 119.34(11) . . ?
C23 C22 S2 129.46(14) . . ?
C27 C22 S2 109.23(13) . . ?
C27 C22 C23 121.31(17) . . ?
H17 C17 C18 119.89(11) . . ?
C16 C17 C18 120.21(18) . . ?
C16 C17 H17 119.89(11) . . ?
C13 C12 C11 118.74(16) . . ?
H12 C12 C11 120.63(10) . . ?
H12 C12 C13 120.63(10) . . ?
C3 C2 C1 118.14(17) . . ?
H2 C2 C1 120.93(10) . . ?
H2 C2 C3 120.93(11) . . ?
N3 C27 C26 124.83(17) . . ?
C22 C27 C26 119.80(17) . . ?
C22 C27 N3 115.37(16) . . ?
C3 C4 C5 120.92(17) . . ?
H4 C4 C5 119.54(11) . . ?
H4 C4 C3 119.54(10) . . ?
C41 C40 C39 120.06(17) . . ?
H40 C40 C39 119.97(11) . . ?
H40 C40 C41 119.97(11) . . ?
C7 C8 C9 122.02(15) . . ?
C13 C8 C9 120.34(15) . . ?
C13 C8 C7 117.62(15) . . ?
C32 C31 C35 115.94(16) . . ?
C30 C31 C35 124.18(15) . . ?
C30 C31 C32 119.88(16) . . ?
C41 C42 C37 120.54(17) . . ?
H42 C42 C37 119.73(11) . . ?
H42 C42 C41 119.73(11) . . ?
C15 C16 C21 120.46(16) . . ?
C17 C16 C21 119.14(17) . . ?
C17 C16 C15 120.35(16) . . ?
C37 C36 N4 111.21(14) . . ?
H36a C36 N4 109.39(9) . . ?
H36a C36 C37 109.39(10) . . ?
H36b C36 N4 109.39(9) . . ?
H36b C36 C37 109.39(10) . . ?
H36b C36 H36a 108.0 . . ?
C30 O2 Zn1 123.48(11) . . ?
C31 C30 C29 117.37(15) . . ?
O2 C30 C29 119.38(15) . . ?
O2 C30 C31 123.25(15) . . ?

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
Zn1 N4 C35 C31 -5.31(16) . . . . ?
Zn1 N4 C36 C37 -44.73(12) . . . . ?
Zn1 O1 C9 C10 18.64(14) . . . . ?
Zn1 O1 C9 C8 -162.17(13) . . . . ?
Zn1 N2 C15 C16 -66.66(13) . . . . ?
Zn1 N2 C14 C10 -3.51(16) . . . . ?
Zn1 O2 C30 C29 -158.80(12) . . . . ?
Zn1 O2 C30 C31 20.76(14) . . . . ?
S1 C7 N1 C6 -0.59(14) . . . . ?
S1 C7 C8 C9 -0.61(16) . . . . ?
S1 C7 C8 C13 -179.34(14) . . . . ?
S1 C1 C6 N1 0.59(14) . . . . ?
S1 C1 C6 C5 -179.28(12) . . . . ?
S1 C1 C2 C3 -179.25(17) . . . . ?
S2 C28 C29 C34 169.13(13) . . . . ?
S2 C28 C29 C30 -9.69(16) . . . . ?
S2 C28 N3 C27 -1.16(14) . . . . ?
S2 C22 C23 C24 178.51(17) . . . . ?
S2 C22 C27 C26 -178.01(12) . . . . ?
S2 C22 C27 N3 2.37(14) . . . . ?
N4 C35 C31 C32 168.72(19) . . . . ?
N4 C35 C31 C30 -11.4(2) . . . . ?
N4 C36 C37 C38 -59.63(18) . . . . ?
N4 C36 C37 C42 120.29(15) . . . . ?
C21 C20 C19 C18 -0.2(2) . . . . ?
C21 C16 C15 N2 95.54(17) . . . . ?
C21 C16 C17 C18 -0.3(2) . . . . ?
C9 C10 C14 N2 -7.6(2) . . . . ?
C9 C10 C11 C12 1.7(2) . . . . ?
C9 C8 C7 N1 -179.53(16) . . . . ?
C9 C8 C13 C12 2.6(2) . . . . ?
C35 C31 C32 C33 -179.71(16) . . . . ?
C35 C31 C30 C29 -177.36(16) . . . . ?
C35 C31 C30 O2 3.1(2) . . . . ?
C7 N1 C6 C1 -0.01(16) . . . . ?
C7 N1 C6 C5 179.85(14) . . . . ?
C7 C8 C13 C12 -178.70(16) . . . . ?
C1 C6 C5 C4 -1.40(19) . . . . ?
C1 C2 C3 C4 -1.7(2) . . . . ?
N1 C6 C5 C4 178.74(18) . . . . ?
C5 C4 C3 C2 0.7(2) . . . . ?
C15 N2 C14 C10 179.97(14) . . . . ?
C15 C16 C17 C18 177.09(16) . . . . ?
C14 C10 C11 C12 -178.15(16) . . . . ?
C10 C11 C12 C13 -1.7(2) . . . . ?
C26 C25 C24 C23 0.9(2) . . . . ?
C26 C27 N3 C28 179.58(19) . . . . ?
C26 C27 C22 C23 1.4(2) . . . . ?
C29 C28 N3 C27 175.48(16) . . . . ?
C29 C34 C33 C32 1.2(2) . . . . ?
C29 C30 C31 C32 2.50(18) . . . . ?
C11 C12 C13 C8 -0.4(2) . . . . ?
C33 C32 C31 C30 0.4(2) . . . . ?
C19 C18 C17 C16 -1.5(2) . . . . ?
C32 C31 C30 O2 -177.06(15) . . . . ?
N3 C27 C22 C23 -178.19(15) . . . . ?
C39 C38 C37 C42 -0.3(2) . . . . ?
C39 C38 C37 C36 179.60(17) . . . . ?
C39 C40 C41 C42 -0.4(2) . . . . ?
C38 C37 C42 C41 0.3(2) . . . . ?
C37 C42 C41 C40 0.1(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.280
_oxdiff_exptl_absorpt_empirical_full_min 0.778
