# 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_ZnL1
_database_code_depnum_ccdc_archive 'CCDC 2099170'
loop_
_audit_author_name
_audit_author_address
zhengxiangjun
;Beijing Normal University
China
;
_audit_update_record             
;
2021-07-26 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;
_audit_creation_date             2021-06-02
_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         'C40 H26 N4 O2 S2 Zn'
_chemical_formula_sum            'C40 H26 N4 O2 S2 Zn'
_chemical_formula_weight         724.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S Zn'
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'

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

_cell_length_a                   11.4929(5)
_cell_length_b                   12.7136(5)
_cell_length_c                   13.8590(4)
_cell_angle_alpha                66.694(4)
_cell_angle_beta                 89.324(3)
_cell_angle_gamma                65.169(4)
_cell_volume                     1658.66(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8321
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.4430
_cell_measurement_theta_min      3.4850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75044
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20225
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.390
_diffrn_reflns_theta_min         3.534
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  27.00   0.50    0.42    --   46.70 -19.00 -90.00  108
  2  ω     93.00 123.00   0.50    1.69    --  104.75  45.00-120.00   60
  3  ω    142.00 171.00   0.50    1.69    --  104.75  45.00-120.00   58
  4  ω    119.00 170.00   0.50    1.69    --  104.75  86.00-169.00  102
  5  ω    100.00 150.00   0.50    1.69    --  104.75  45.00-180.00  100
  6  ω     90.00 116.00   0.50    1.69    --  104.75  86.00-169.00   52
  7  ω     92.00 177.00   0.50    1.69    --  104.75  45.00 -90.00  170
  8  ω    107.00 132.00   0.50    1.69    --  104.75 -86.00  72.00   50
  9  ω     72.00 115.00   0.50    1.69    --  104.75-125.00   0.00   86
 10  ω     63.00  93.00   0.50    1.69    --  104.75 -86.00  72.00   60
 11  ω     36.00  62.00   0.50    1.69    --  104.75-125.00   0.00   52
 12  ω     32.00 114.00   0.50    1.69    --  104.75-125.00  60.00  164
 13  ω     59.00 108.00   0.50    1.69    --  104.75 -94.00-120.00   98
 14  ω     72.00 115.00   0.50    1.69    --  104.75-125.00-180.00   86
 15  ω     32.00 113.00   0.50    1.69    --  104.75-125.00-120.00  162
 16  ω     18.00  89.00   0.50    0.42    --   46.70-125.00 -90.00  142
 17  ω    -21.00  67.00   0.50    0.42    --   46.70 -86.00  72.00  176
 18  ω    -23.00  25.00   0.50    0.42    --  -46.70  19.00 120.00   96
 19  ω    -25.00  20.00   0.50    0.42    --   46.70 -19.00 150.00   90
 20  ω     79.00 122.00   0.50    1.69    --  104.75 125.00 -60.00   86
 21  ω    -10.00  25.00   0.50    0.42    --  -46.70  86.00-169.00   70
 22  ω    -44.00 -17.00   0.50    0.42    --  -46.70  86.00-169.00   54
 23  ω   -107.00 -72.00   0.50    0.42    --  -46.70-125.00-120.00   70
 24  ω   -116.00 -74.00   0.50    0.42    --  -46.70-125.00-150.00   84
 25  ω   -125.00 -89.00   0.50    1.69    -- -102.00 -94.00-180.00   72
 26  ω   -174.00-144.00   0.50    1.69    -- -102.00 -94.00-180.00   60
 27  ω   -114.00 -79.00   0.50    0.42    --  -46.70-125.00  60.00   70
 28  ω   -174.00 -90.00   0.50    1.69    -- -102.00 -30.00  90.00  168
 29  ω    -68.00 -29.00   0.50    1.69    -- -102.00  61.00  30.00   78
 30  ω    -69.00 -34.00   0.50    1.69    -- -102.00  61.00  60.00   70
 31  ω    -67.00 -42.00   0.50    1.69    -- -102.00  61.00 120.00   50
 32  ω    -96.00 -30.00   0.50    1.69    -- -102.00  77.00 120.00  132
 33  ω    -91.00 -64.00   0.50    1.69    -- -102.00 125.00 -30.00   54
 34  ω   -101.00 -41.00   0.50    1.69    -- -102.00  77.00 -60.00  120
 35  ω    -84.00 -58.00   0.50    1.69    -- -102.00  77.00 -90.00   52
 36  ω    -79.00 -54.00   0.50    1.69    -- -102.00  86.00-169.00   50
 37  ω    -95.00 -40.00   0.50    1.69    -- -102.00  77.00-180.00  110
 38  ω    -83.00 -32.00   0.50    1.69    -- -102.00 125.00 -60.00  102
 39  ω   -175.00-111.00   0.50    1.69    -- -102.00 -15.00 150.00  128
 40  ω   -148.00 -78.00   0.50    1.69    -- -102.00 -86.00  72.00  140
;
_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      -0.1027251000
_diffrn_orient_matrix_UB_12      0.0152780000
_diffrn_orient_matrix_UB_13      0.0724437000
_diffrn_orient_matrix_UB_21      -0.0967859000
_diffrn_orient_matrix_UB_22      0.0092695000
_diffrn_orient_matrix_UB_23      -0.0825499000
_diffrn_orient_matrix_UB_31      0.0516695000
_diffrn_orient_matrix_UB_32      -0.1468451000
_diffrn_orient_matrix_UB_33      0.0557412000
_diffrn_oxdiff_digest_frames     
;
01f7ab16545a896137f4fea28e2d4187360003935d8
;
_diffrn_oxdiff_digest_hkl        
;
010a9d52539f27b562a8646c3a7992b177e0c3
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5850
_reflns_number_total             6587
_reflns_odcompleteness_completeness 99.75
_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 1.171.40.84a (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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.058
_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)+(0.0683P)²+0.9456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1211
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C18(H18), C3(H3), C12(H12), C5(H5), C10(H10), C37(H37), C38(H38),
 C40(H40), C11(H11), C24(H24), C9(H9), C4(H4), C30(H30), C29(H29), C25(H25),
 C23(H23), C39(H39), C32(H32), C36(H36), C19(H19), C17(H17), C31(H31), C34(H34),
  C20(H20), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.23900(3) 0.01167(3) 0.76672(2) 0.02411(11) Uani 1 1 d . . . . .
S1 S -0.14367(6) 0.29622(5) 0.71802(4) 0.02642(14) Uani 1 1 d . . . . .
S2 S 0.11300(6) -0.21531(5) 0.69703(5) 0.02602(14) Uani 1 1 d . . . . .
C14 C 0.3156(2) -0.0979(2) 0.99652(19) 0.0273(5) Uani 1 1 d . . . . .
H14 H 0.3730 -0.1578 1.0609 0.033 Uiso 1 1 calc R . . . .
C2 C 0.1949(2) -0.0025(2) 1.00334(19) 0.0268(5) Uani 1 1 d . . . . .
O1 O 0.09156(16) 0.10228(15) 0.81776(13) 0.0274(4) Uani 1 1 d . . . . .
C1 C 0.0895(2) 0.0916(2) 0.91492(19) 0.0243(5) Uani 1 1 d . . . . .
N1 N -0.2323(2) 0.36731(18) 0.86712(16) 0.0267(4) Uani 1 1 d . . . . .
O2 O 0.22055(17) -0.06304(15) 0.67565(13) 0.0261(3) Uani 1 1 d . . . . .
N4 N 0.30673(19) 0.12553(18) 0.66318(16) 0.0249(4) Uani 1 1 d . . . . .
C18 C 0.7272(3) -0.4112(3) 0.9622(2) 0.0387(6) Uani 1 1 d . . . . .
H18 H 0.8110 -0.4765 0.9749 0.046 Uiso 1 1 calc R . . . .
C3 C 0.1827(2) -0.0072(2) 1.1058(2) 0.0294(5) Uani 1 1 d . . . . .
H3 H 0.2515 -0.0688 1.1626 0.035 Uiso 1 1 calc R . . . .
C8 C -0.3224(2) 0.4554(2) 0.7739(2) 0.0266(5) Uani 1 1 d . . . . .
C12 C -0.3753(3) 0.5148(2) 0.5838(2) 0.0324(5) Uani 1 1 d . . . . .
H12 H -0.3552 0.4997 0.5238 0.039 Uiso 1 1 calc R . . . .
C6 C -0.0231(2) 0.1783(2) 0.93627(19) 0.0249(5) Uani 1 1 d . . . . .
C7 C -0.1339(2) 0.2804(2) 0.85031(19) 0.0247(5) Uani 1 1 d . . . . .
C35 C 0.3426(2) 0.2052(2) 0.69289(19) 0.0272(5) Uani 1 1 d . . . . .
C5 C -0.0298(2) 0.1694(2) 1.0390(2) 0.0288(5) Uani 1 1 d . . . . .
H5 H -0.1045 0.2269 1.0510 0.035 Uiso 1 1 calc R . . . .
C10 C -0.5175(3) 0.6432(2) 0.6668(2) 0.0337(6) Uani 1 1 d . . . . .
H10 H -0.5934 0.7149 0.6598 0.040 Uiso 1 1 calc R . . . .
C13 C -0.2921(2) 0.4331(2) 0.6836(2) 0.0284(5) Uani 1 1 d . . . . .
C22 C 0.2888(2) 0.0578(2) 0.52344(19) 0.0261(5) Uani 1 1 d . . . . .
C37 C 0.2890(3) 0.3596(3) 0.7648(3) 0.0422(7) Uani 1 1 d . . . . .
H37 H 0.2318 0.4101 0.7946 0.051 Uiso 1 1 calc R . . . .
C38 C 0.4044(3) 0.3658(3) 0.7466(2) 0.0379(6) Uani 1 1 d . . . . .
H38 H 0.4245 0.4209 0.7635 0.045 Uiso 1 1 calc R . . . .
C28 C 0.0414(2) -0.2886(2) 0.5704(2) 0.0272(5) Uani 1 1 d . . . . .
C40 C 0.4599(3) 0.2092(2) 0.6770(2) 0.0312(5) Uani 1 1 d . . . . .
H40 H 0.5183 0.1576 0.6486 0.037 Uiso 1 1 calc R . . . .
C11 C -0.4883(3) 0.6188(2) 0.5777(2) 0.0356(6) Uani 1 1 d . . . . .
H11 H -0.5460 0.6736 0.5127 0.043 Uiso 1 1 calc R . . . .
C24 C 0.2671(3) 0.0324(2) 0.36036(19) 0.0293(5) Uani 1 1 d . . . . .
H24 H 0.2779 0.0520 0.2898 0.035 Uiso 1 1 calc R . . . .
C33 C 0.0413(2) -0.3017(2) 0.6760(2) 0.0282(5) Uani 1 1 d . . . . .
C9 C -0.4362(3) 0.5632(2) 0.7654(2) 0.0313(5) Uani 1 1 d . . . . .
H9 H -0.4562 0.5802 0.8245 0.038 Uiso 1 1 calc R . . . .
C27 C 0.1371(2) -0.1677(2) 0.56343(18) 0.0238(5) Uani 1 1 d . . . . .
C4 C 0.0722(3) 0.0765(2) 1.1247(2) 0.0315(5) Uani 1 1 d . . . . .
H4 H 0.0657 0.0712 1.1932 0.038 Uiso 1 1 calc R . . . .
C30 C -0.0696(3) -0.4190(2) 0.6038(2) 0.0358(6) Uani 1 1 d . . . . .
H30 H -0.1071 -0.4592 0.5809 0.043 Uiso 1 1 calc R . . . .
C29 C -0.0145(3) -0.3491(2) 0.5340(2) 0.0311(5) Uani 1 1 d . . . . .
H29 H -0.0142 -0.3420 0.4646 0.037 Uiso 1 1 calc R . . . .
C25 C 0.2132(2) -0.0503(2) 0.41064(19) 0.0262(5) Uani 1 1 d . . . . .
H25 H 0.1881 -0.0860 0.3729 0.031 Uiso 1 1 calc R . . . .
C23 C 0.3044(2) 0.0852(2) 0.41653(19) 0.0276(5) Uani 1 1 d . . . . .
H23 H 0.3408 0.1402 0.3830 0.033 Uiso 1 1 calc R . . . .
N3 N 0.0967(2) -0.21339(19) 0.50873(17) 0.0274(4) Uani 1 1 d . . . . .
C21 C 0.2346(2) -0.0284(2) 0.57602(18) 0.0230(5) Uani 1 1 d . . . . .
C39 C 0.4905(3) 0.2901(3) 0.7032(2) 0.0367(6) Uani 1 1 d . . . . .
H39 H 0.5690 0.2934 0.6917 0.044 Uiso 1 1 calc R . . . .
C32 C -0.0145(3) -0.3728(2) 0.7455(2) 0.0333(6) Uani 1 1 d . . . . .
H32 H -0.0143 -0.3813 0.8153 0.040 Uiso 1 1 calc R . . . .
C36 C 0.2568(3) 0.2787(3) 0.7390(2) 0.0352(6) Uani 1 1 d . . . . .
H36 H 0.1792 0.2739 0.7523 0.042 Uiso 1 1 calc R . . . .
C19 C 0.6355(3) -0.4366(2) 1.0189(2) 0.0347(6) Uani 1 1 d . . . . .
H19 H 0.6573 -0.5198 1.0693 0.042 Uiso 1 1 calc R . . . .
C26 C 0.1962(2) -0.0808(2) 0.51609(18) 0.0239(5) Uani 1 1 d . . . . .
C17 C 0.6938(3) -0.2874(3) 0.8860(3) 0.0448(7) Uani 1 1 d . . . . .
H17 H 0.7551 -0.2702 0.8468 0.054 Uiso 1 1 calc R . . . .
C31 C -0.0699(3) -0.4303(3) 0.7085(2) 0.0369(6) Uani 1 1 d . . . . .
H31 H -0.1082 -0.4775 0.7538 0.044 Uiso 1 1 calc R . . . .
C34 C 0.3222(2) 0.1271(2) 0.56999(19) 0.0261(5) Uani 1 1 d . . . . .
H34 H 0.3590 0.1785 0.5285 0.031 Uiso 1 1 calc R . . . .
C20 C 0.5105(3) -0.3388(2) 1.0014(2) 0.0310(5) Uani 1 1 d . . . . .
H20 H 0.4485 -0.3565 1.0391 0.037 Uiso 1 1 calc R . . . .
C16 C 0.5698(3) -0.1893(3) 0.8680(2) 0.0402(7) Uani 1 1 d . . . . .
H16 H 0.5477 -0.1067 0.8164 0.048 Uiso 1 1 calc R . . . .
N2 N 0.3538(2) -0.11013(19) 0.91166(16) 0.0266(4) Uani 1 1 d . . . . .
C15 C 0.4792(2) -0.2143(2) 0.92691(19) 0.0276(5) 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 O1 1.9173(17) . ?
Zn1 O2 1.9142(17) . ?
Zn1 N4 2.009(2) . ?
Zn1 N2 2.015(2) . ?
S1 C7 1.763(2) . ?
S1 C13 1.742(3) . ?
S2 C33 1.730(3) . ?
S2 C27 1.764(2) . ?
C14 H14 0.9300 . ?
C14 C2 1.442(3) . ?
C14 N2 1.294(3) . ?
C2 C1 1.434(3) . ?
C2 C3 1.406(3) . ?
O1 C1 1.300(3) . ?
C1 C6 1.424(3) . ?
N1 C8 1.382(3) . ?
N1 C7 1.305(3) . ?
O2 C21 1.304(3) . ?
N4 C35 1.431(3) . ?
N4 C34 1.295(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(4) . ?
C18 C17 1.388(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(4) . ?
C8 C13 1.398(4) . ?
C8 C9 1.405(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.403(3) . ?
C12 C11 1.384(4) . ?
C6 C7 1.466(3) . ?
C6 C5 1.387(3) . ?
C35 C40 1.383(4) . ?
C35 C36 1.392(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.392(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(4) . ?
C10 C9 1.381(4) . ?
C22 C23 1.410(3) . ?
C22 C21 1.433(3) . ?
C22 C34 1.442(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.376(4) . ?
C37 C36 1.392(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.383(4) . ?
C28 C33 1.406(4) . ?
C28 C29 1.410(4) . ?
C28 N3 1.378(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.384(4) . ?
C11 H11 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.390(4) . ?
C24 C23 1.379(4) . ?
C33 C32 1.392(4) . ?
C9 H9 0.9300 . ?
C27 N3 1.308(3) . ?
C27 C26 1.469(3) . ?
C4 H4 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.380(4) . ?
C30 C31 1.400(4) . ?
C29 H29 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.390(3) . ?
C23 H23 0.9300 . ?
C21 C26 1.422(3) . ?
C39 H39 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.377(4) . ?
C36 H36 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.392(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.385(4) . ?
C31 H31 0.9300 . ?
C34 H34 0.9300 . ?
C20 H20 0.9300 . ?
C20 C15 1.392(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.380(4) . ?
N2 C15 1.435(3) . ?

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 113.46(8) . . ?
O1 Zn1 N2 96.01(8) . . ?
O2 Zn1 O1 120.67(7) . . ?
O2 Zn1 N4 95.37(8) . . ?
O2 Zn1 N2 116.80(8) . . ?
N4 Zn1 N2 116.03(8) . . ?
C13 S1 C7 88.65(12) . . ?
C33 S2 C27 88.85(12) . . ?
C2 C14 H14 116.1 . . ?
N2 C14 H14 116.1 . . ?
N2 C14 C2 127.8(2) . . ?
C1 C2 C14 124.7(2) . . ?
C3 C2 C14 115.6(2) . . ?
C3 C2 C1 119.7(2) . . ?
C1 O1 Zn1 126.15(15) . . ?
O1 C1 C2 124.0(2) . . ?
O1 C1 C6 118.8(2) . . ?
C6 C1 C2 117.2(2) . . ?
C7 N1 C8 111.1(2) . . ?
C21 O2 Zn1 126.59(15) . . ?
C35 N4 Zn1 119.93(16) . . ?
C34 N4 Zn1 121.74(16) . . ?
C34 N4 C35 118.3(2) . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(2) . . ?
C4 C3 H3 119.0 . . ?
N1 C8 C13 115.3(2) . . ?
N1 C8 C9 124.5(2) . . ?
C13 C8 C9 120.2(2) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C11 C12 C13 117.6(3) . . ?
C1 C6 C7 121.1(2) . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 C7 118.2(2) . . ?
N1 C7 S1 115.33(18) . . ?
N1 C7 C6 121.5(2) . . ?
C6 C7 S1 123.12(18) . . ?
C40 C35 N4 121.2(2) . . ?
C40 C35 C36 120.3(2) . . ?
C36 C35 N4 118.6(2) . . ?
C6 C5 H5 119.1 . . ?
C6 C5 C4 121.7(2) . . ?
C4 C5 H5 119.1 . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(2) . . ?
C8 C13 S1 109.63(18) . . ?
C8 C13 C12 121.3(2) . . ?
C12 C13 S1 129.1(2) . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 C34 116.0(2) . . ?
C21 C22 C34 124.5(2) . . ?
C38 C37 H37 119.6 . . ?
C38 C37 C36 120.8(3) . . ?
C36 C37 H37 119.6 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 119.9(3) . . ?
C39 C38 H38 120.0 . . ?
C33 C28 C29 119.8(2) . . ?
N3 C28 C33 115.6(2) . . ?
N3 C28 C29 124.6(2) . . ?
C35 C40 H40 120.0 . . ?
C35 C40 C39 120.1(3) . . ?
C39 C40 H40 120.0 . . ?
C12 C11 C10 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.1(2) . . ?
C28 C33 S2 109.54(18) . . ?
C32 C33 S2 129.4(2) . . ?
C32 C33 C28 121.0(2) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 118.1(3) . . ?
C10 C9 H9 121.0 . . ?
N3 C27 S2 115.40(18) . . ?
N3 C27 C26 122.2(2) . . ?
C26 C27 S2 122.41(18) . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.0(3) . . ?
C31 C30 H30 119.5 . . ?
C28 C29 H29 120.8 . . ?
C30 C29 C28 118.5(3) . . ?
C30 C29 H29 120.8 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.5(2) . . ?
C26 C25 H25 119.3 . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.7(2) . . ?
C24 C23 H23 119.1 . . ?
C27 N3 C28 110.6(2) . . ?
O2 C21 C22 123.9(2) . . ?
O2 C21 C26 118.4(2) . . ?
C26 C21 C22 117.7(2) . . ?
C38 C39 C40 120.0(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C33 C32 H32 120.7 . . ?
C31 C32 C33 118.5(3) . . ?
C31 C32 H32 120.7 . . ?
C35 C36 H36 120.6 . . ?
C37 C36 C35 118.8(3) . . ?
C37 C36 H36 120.6 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C25 C26 C27 118.4(2) . . ?
C25 C26 C21 120.6(2) . . ?
C21 C26 C27 121.1(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(2) . . ?
C32 C31 H31 119.4 . . ?
N4 C34 C22 127.2(2) . . ?
N4 C34 H34 116.4 . . ?
C22 C34 H34 116.4 . . ?
C19 C20 H20 120.3 . . ?
C15 C20 C19 119.4(3) . . ?
C15 C20 H20 120.3 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.9(2) . . ?
C15 C16 H16 120.1 . . ?
C14 N2 Zn1 120.55(17) . . ?
C14 N2 C15 116.8(2) . . ?
C15 N2 Zn1 122.68(16) . . ?
C20 C15 N2 120.7(2) . . ?
C16 C15 C20 120.2(2) . . ?
C16 C15 N2 119.1(2) . . ?

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 O1 C1 C2 -7.9(3) . . . . ?
Zn1 O1 C1 C6 171.75(16) . . . . ?
Zn1 O2 C21 C22 11.4(3) . . . . ?
Zn1 O2 C21 C26 -169.78(15) . . . . ?
Zn1 N4 C35 C40 132.0(2) . . . . ?
Zn1 N4 C35 C36 -47.7(3) . . . . ?
Zn1 N4 C34 C22 3.8(3) . . . . ?
Zn1 N2 C15 C20 -128.0(2) . . . . ?
Zn1 N2 C15 C16 53.2(3) . . . . ?
S2 C33 C32 C31 177.8(2) . . . . ?
S2 C27 N3 C28 1.0(2) . . . . ?
S2 C27 C26 C25 178.95(17) . . . . ?
S2 C27 C26 C21 -1.4(3) . . . . ?
C14 C2 C1 O1 -0.6(4) . . . . ?
C14 C2 C1 C6 179.7(2) . . . . ?
C14 C2 C3 C4 -179.0(2) . . . . ?
C14 N2 C15 C20 51.3(3) . . . . ?
C14 N2 C15 C16 -127.5(3) . . . . ?
C2 C14 N2 Zn1 -0.6(4) . . . . ?
C2 C14 N2 C15 -179.8(2) . . . . ?
C2 C1 C6 C7 178.0(2) . . . . ?
C2 C1 C6 C5 -1.0(3) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
O1 C1 C6 C7 -1.7(3) . . . . ?
O1 C1 C6 C5 179.3(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C1 C6 C7 S1 5.5(3) . . . . ?
C1 C6 C7 N1 -173.7(2) . . . . ?
C1 C6 C5 C4 0.1(4) . . . . ?
N1 C8 C13 S1 -0.4(3) . . . . ?
N1 C8 C13 C12 179.8(2) . . . . ?
N1 C8 C9 C10 180.0(2) . . . . ?
O2 C21 C26 C27 2.5(3) . . . . ?
O2 C21 C26 C25 -177.8(2) . . . . ?
N4 C35 C40 C39 178.0(2) . . . . ?
N4 C35 C36 C37 -177.9(2) . . . . ?
C18 C19 C20 C15 -0.9(4) . . . . ?
C18 C17 C16 C15 0.6(5) . . . . ?
C3 C2 C1 O1 -179.3(2) . . . . ?
C3 C2 C1 C6 1.0(3) . . . . ?
C8 N1 C7 S1 -1.2(3) . . . . ?
C8 N1 C7 C6 178.1(2) . . . . ?
C6 C5 C4 C3 0.7(4) . . . . ?
C7 S1 C13 C8 -0.21(18) . . . . ?
C7 S1 C13 C12 179.5(2) . . . . ?
C7 N1 C8 C13 1.1(3) . . . . ?
C7 N1 C8 C9 -177.3(2) . . . . ?
C7 C6 C5 C4 -178.9(2) . . . . ?
C35 N4 C34 C22 -177.9(2) . . . . ?
C35 C40 C39 C38 0.8(4) . . . . ?
C5 C6 C7 S1 -175.43(18) . . . . ?
C5 C6 C7 N1 5.3(3) . . . . ?
C13 S1 C7 N1 0.86(19) . . . . ?
C13 S1 C7 C6 -178.4(2) . . . . ?
C13 C8 C9 C10 1.6(4) . . . . ?
C13 C12 C11 C10 1.3(4) . . . . ?
C22 C21 C26 C27 -178.6(2) . . . . ?
C22 C21 C26 C25 1.1(3) . . . . ?
C37 C38 C39 C40 0.8(4) . . . . ?
C38 C37 C36 C35 -0.9(4) . . . . ?
C28 C33 C32 C31 -0.1(4) . . . . ?
C40 C35 C36 C37 2.4(4) . . . . ?
C11 C12 C13 S1 -179.5(2) . . . . ?
C11 C12 C13 C8 0.2(4) . . . . ?
C11 C10 C9 C8 -0.2(4) . . . . ?
C24 C25 C26 C27 179.3(2) . . . . ?
C24 C25 C26 C21 -0.4(3) . . . . ?
C33 S2 C27 N3 -0.72(19) . . . . ?
C33 S2 C27 C26 178.20(19) . . . . ?
C33 C28 C29 C30 0.7(4) . . . . ?
C33 C28 N3 C27 -0.7(3) . . . . ?
C33 C32 C31 C30 0.6(4) . . . . ?
C9 C8 C13 S1 178.05(19) . . . . ?
C9 C8 C13 C12 -1.7(4) . . . . ?
C9 C10 C11 C12 -1.3(4) . . . . ?
C27 S2 C33 C28 0.26(18) . . . . ?
C27 S2 C33 C32 -177.8(2) . . . . ?
C29 C28 C33 S2 -178.85(19) . . . . ?
C29 C28 C33 C32 -0.6(4) . . . . ?
C29 C28 N3 C27 178.3(2) . . . . ?
C29 C30 C31 C32 -0.4(4) . . . . ?
C25 C24 C23 C22 -0.3(4) . . . . ?
C23 C22 C21 O2 177.5(2) . . . . ?
C23 C22 C21 C26 -1.3(3) . . . . ?
C23 C22 C34 N4 174.3(2) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
N3 C28 C33 S2 0.2(3) . . . . ?
N3 C28 C33 C32 178.5(2) . . . . ?
N3 C28 C29 C30 -178.3(2) . . . . ?
N3 C27 C26 C25 -2.2(3) . . . . ?
N3 C27 C26 C21 177.5(2) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C21 C22 C34 N4 -1.7(4) . . . . ?
C36 C35 C40 C39 -2.4(4) . . . . ?
C36 C37 C38 C39 -0.7(5) . . . . ?
C19 C18 C17 C16 1.1(5) . . . . ?
C19 C20 C15 C16 2.6(4) . . . . ?
C19 C20 C15 N2 -176.2(2) . . . . ?
C26 C27 N3 C28 -178.0(2) . . . . ?
C17 C18 C19 C20 -0.9(5) . . . . ?
C17 C16 C15 C20 -2.5(5) . . . . ?
C17 C16 C15 N2 176.4(3) . . . . ?
C31 C30 C29 C28 -0.2(4) . . . . ?
C34 N4 C35 C40 -46.3(3) . . . . ?
C34 N4 C35 C36 134.0(2) . . . . ?
C34 C22 C23 C24 -175.3(2) . . . . ?
C34 C22 C21 O2 -6.6(4) . . . . ?
C34 C22 C21 C26 174.6(2) . . . . ?
N2 C14 C2 C1 5.1(4) . . . . ?
N2 C14 C2 C3 -176.1(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 1.350
_oxdiff_exptl_absorpt_empirical_full_min 0.727
####################################################################### 
# 
# 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_HL1
_database_code_depnum_ccdc_archive 'CCDC 2099172'
loop_
_audit_author_name
_audit_author_address
zhengxiangjun
;Beijing Normal University
China
;
_audit_update_record             
;
2021-07-26 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;
_audit_creation_date             2021-06-02
_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         'C20 H14 N2 O S'
_chemical_formula_sum            'C20 H14 N2 O S'
_chemical_formula_weight         330.39
_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           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                   10.8786(5)
_cell_length_b                   14.3556(6)
_cell_length_c                   11.6830(11)
_cell_angle_alpha                90
_cell_angle_beta                 120.899(4)
_cell_angle_gamma                90
_cell_volume                     1565.57(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3762
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.0490
_cell_measurement_theta_min      4.7070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.898
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78514
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9713
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.367
_diffrn_reflns_theta_min         4.737
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  17.00   0.50    0.68    --  -46.45  19.00 -30.00   82
  2  ω    -24.00  28.00   0.50    0.68    --  -46.45  19.00   0.00  104
  3  ω    -56.00  25.00   0.50    0.68    --  -46.45  89.00-132.00  162
  4  ω    -66.00 -29.00   0.50    2.74    -- -102.00  61.00  60.00   74
  5  ω    -69.00 -29.00   0.50    2.74    -- -102.00  61.00  90.00   80
  6  ω    -68.00 -29.00   0.50    2.74    -- -102.00  61.00  30.00   78
  7  ω    -69.00 -30.00   0.50    2.74    -- -102.00  61.00 -60.00   78
  8  ω    -69.00 -43.00   0.50    2.74    -- -102.00  61.00-180.00   52
  9  ω   -127.00 -30.00   0.50    2.74    -- -102.00  89.00-132.00  194
 10  ω   -150.00-125.00   0.50    2.74    -- -102.00 -89.00 111.00   50
 11  ω   -104.00 -71.00   0.50    0.68    --  -46.45-125.00-120.00   66
 12  ω      0.00  75.00   0.50    0.68    --   46.45 -89.00 111.00  150
 13  ω     61.00  87.00   0.50    2.74    --  104.75 -89.00 111.00   52
 14  ω     34.00  73.00   0.50    2.74    --  104.75 -61.00 120.00   78
 15  ω     33.00  73.00   0.50    2.74    --  104.75 -61.00 150.00   80
 16  ω     94.00 174.00   0.50    2.74    --  104.75  30.00 150.00  160
 17  ω     44.00  73.00   0.50    2.74    --  104.75 -61.00 -60.00   58
 18  ω     37.00  63.00   0.50    2.74    --  104.75 -61.00 -90.00   52
 19  ω    137.00 176.00   0.50    2.74    --  104.75  45.00-150.00   78
 20  ω    142.00 178.00   0.50    2.74    --  104.75  30.00-180.00   72
 21  ω    124.00 173.00   0.50    2.74    --  104.75  89.00-132.00   98
 22  ω     97.00 131.00   0.50    2.74    --  104.75  45.00-150.00   68
;
_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      0.0716131000
_diffrn_orient_matrix_UB_12      -0.0954690000
_diffrn_orient_matrix_UB_13      0.0285741000
_diffrn_orient_matrix_UB_21      0.0525688000
_diffrn_orient_matrix_UB_22      0.0168256000
_diffrn_orient_matrix_UB_23      0.1508915000
_diffrn_orient_matrix_UB_31      -0.1301726000
_diffrn_orient_matrix_UB_32      -0.0459910000
_diffrn_orient_matrix_UB_33      -0.0048602000
_diffrn_oxdiff_digest_frames     
;
01f8f5ab2457e861510022145f791b4ba0000327fe2
;
_diffrn_oxdiff_digest_hkl        
;
0131858c65b90976257e37989bd283524b08fa
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2783
_reflns_number_total             3132
_reflns_odcompleteness_completeness 99.69
_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 1.171.40.84a (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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.091
_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)+(0.0757P)²+2.4019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1745
_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 Riding coordinates:
 O1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.38660(7) -0.52878(5) -0.17100(7) 0.0290(2) Uani 1 1 d . . . . .
O1 O 0.1401(2) -0.44146(16) -0.2285(2) 0.0334(5) Uani 1 1 d . . . . .
H1 H 0.0753 -0.4318 -0.2137 0.050 Uiso 1 1 d R . . . .
N1 N 0.3857(3) -0.51715(18) -0.3936(2) 0.0307(6) Uani 1 1 d . . . . .
N2 N -0.0984(3) -0.38219(18) -0.2650(3) 0.0315(6) Uani 1 1 d . . . . .
C1 C 0.0989(3) -0.4142(2) -0.3527(3) 0.0272(6) Uani 1 1 d . . . . .
C2 C -0.0337(3) -0.3662(2) -0.4305(3) 0.0299(6) Uani 1 1 d . . . . .
C3 C -0.0744(3) -0.3380(2) -0.5592(3) 0.0298(6) Uani 1 1 d . . . . .
H3 H -0.1600 -0.3057 -0.6099 0.036 Uiso 1 1 calc R . . . .
C4 C 0.0097(3) -0.3571(2) -0.6125(3) 0.0321(7) Uani 1 1 d . . . . .
H4 H -0.0184 -0.3373 -0.6984 0.039 Uiso 1 1 calc R . . . .
C5 C 0.1369(3) -0.4060(2) -0.5382(3) 0.0290(6) Uani 1 1 d . . . . .
H5 H 0.1926 -0.4195 -0.5754 0.035 Uiso 1 1 calc R . . . .
C6 C 0.1827(3) -0.4355(2) -0.4077(3) 0.0268(6) Uani 1 1 d . . . . .
C7 C 0.3151(3) -0.4916(2) -0.3362(3) 0.0266(6) Uani 1 1 d . . . . .
C8 C 0.5060(3) -0.5694(2) -0.3060(3) 0.0292(6) Uani 1 1 d . . . . .
C9 C 0.6031(3) -0.6074(2) -0.3368(3) 0.0357(7) Uani 1 1 d . . . . .
H9 H 0.5908 -0.5993 -0.4211 0.043 Uiso 1 1 calc R . . . .
C10 C 0.7176(3) -0.6570(2) -0.2402(3) 0.0357(7) Uani 1 1 d . . . . .
H10 H 0.7830 -0.6830 -0.2598 0.043 Uiso 1 1 calc R . . . .
C11 C 0.7376(3) -0.6692(2) -0.1125(3) 0.0335(7) Uani 1 1 d . . . . .
H11 H 0.8161 -0.7028 -0.0487 0.040 Uiso 1 1 calc R . . . .
C12 C 0.6421(3) -0.6319(2) -0.0803(3) 0.0311(7) Uani 1 1 d . . . . .
H12 H 0.6557 -0.6396 0.0045 0.037 Uiso 1 1 calc R . . . .
C13 C 0.5244(3) -0.5823(2) -0.1790(3) 0.0274(6) Uani 1 1 d . . . . .
C14 C -0.1296(3) -0.3519(2) -0.3813(3) 0.0303(6) Uani 1 1 d . . . . .
H14 H -0.2153 -0.3202 -0.4339 0.036 Uiso 1 1 calc R . . . .
C15 C -0.1925(3) -0.3718(2) -0.2153(3) 0.0289(6) Uani 1 1 d . . . . .
C16 C -0.1381(3) -0.3986(2) -0.0825(3) 0.0325(7) Uani 1 1 d . . . . .
H16 H -0.0460 -0.4231 -0.0336 0.039 Uiso 1 1 calc R . . . .
C17 C -0.2195(3) -0.3891(2) -0.0235(3) 0.0345(7) Uani 1 1 d . . . . .
H17 H -0.1830 -0.4082 0.0642 0.041 Uiso 1 1 calc R . . . .
C18 C -0.3564(3) -0.3509(2) -0.0956(3) 0.0337(7) Uani 1 1 d . . . . .
H18 H -0.4107 -0.3428 -0.0555 0.040 Uiso 1 1 calc R . . . .
C19 C -0.4114(3) -0.3251(2) -0.2274(3) 0.0343(7) Uani 1 1 d . . . . .
H19 H -0.5033 -0.3004 -0.2758 0.041 Uiso 1 1 calc R . . . .
C20 C -0.3318(3) -0.3355(2) -0.2875(3) 0.0332(7) Uani 1 1 d . . . . .
H20 H -0.3705 -0.3185 -0.3763 0.040 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 1.753(3) . ?
S1 C13 1.729(3) . ?
O1 H1 0.8194 . ?
O1 C1 1.339(3) . ?
N1 C7 1.306(4) . ?
N1 C8 1.395(4) . ?
N2 C14 1.295(4) . ?
N2 C15 1.420(4) . ?
C1 C2 1.427(4) . ?
C1 C6 1.393(4) . ?
C2 C3 1.391(4) . ?
C2 C14 1.441(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.404(4) . ?
C6 C7 1.478(4) . ?
C8 C9 1.390(5) . ?
C8 C13 1.404(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.404(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.400(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.400(4) . ?
C15 C20 1.403(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(5) . ?
C20 H20 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
C13 S1 C7 89.04(14) . . ?
C1 O1 H1 109.5 . . ?
C7 N1 C8 110.6(3) . . ?
C14 N2 C15 122.6(3) . . ?
O1 C1 C2 119.9(3) . . ?
O1 C1 C6 120.1(3) . . ?
C6 C1 C2 120.0(3) . . ?
C1 C2 C14 121.1(3) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 C14 119.7(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(3) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 118.9(3) . . ?
C1 C6 C7 122.5(3) . . ?
C5 C6 C7 118.6(3) . . ?
N1 C7 S1 115.8(2) . . ?
N1 C7 C6 121.5(3) . . ?
C6 C7 S1 122.8(2) . . ?
N1 C8 C13 114.7(3) . . ?
C9 C8 N1 124.8(3) . . ?
C9 C8 C13 120.5(3) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 121.0 . . ?
C11 C12 C13 118.1(3) . . ?
C13 C12 H12 121.0 . . ?
C8 C13 S1 109.9(2) . . ?
C12 C13 S1 129.3(2) . . ?
C12 C13 C8 120.7(3) . . ?
N2 C14 C2 121.2(3) . . ?
N2 C14 H14 119.4 . . ?
C2 C14 H14 119.4 . . ?
C16 C15 N2 116.2(3) . . ?
C16 C15 C20 118.7(3) . . ?
C20 C15 N2 125.1(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.2(3) . . ?
C19 C20 H20 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 179.7(3) . . . . ?
O1 C1 C2 C14 -4.3(4) . . . . ?
O1 C1 C6 C5 -180.0(3) . . . . ?
O1 C1 C6 C7 2.8(4) . . . . ?
N1 C8 C9 C10 179.6(3) . . . . ?
N1 C8 C13 S1 0.7(3) . . . . ?
N1 C8 C13 C12 -178.8(3) . . . . ?
N2 C15 C16 C17 178.3(3) . . . . ?
N2 C15 C20 C19 -177.3(3) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C1 C2 C14 N2 -0.1(4) . . . . ?
C1 C6 C7 S1 -5.2(4) . . . . ?
C1 C6 C7 N1 174.4(3) . . . . ?
C2 C1 C6 C5 2.3(4) . . . . ?
C2 C1 C6 C7 -175.0(3) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C2 C14 N2 175.9(3) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C4 C5 C6 C7 176.8(3) . . . . ?
C5 C6 C7 S1 177.6(2) . . . . ?
C5 C6 C7 N1 -2.9(4) . . . . ?
C6 C1 C2 C3 -2.6(4) . . . . ?
C6 C1 C2 C14 173.4(3) . . . . ?
C7 S1 C13 C8 -0.7(2) . . . . ?
C7 S1 C13 C12 178.7(3) . . . . ?
C7 N1 C8 C9 179.6(3) . . . . ?
C7 N1 C8 C13 -0.3(4) . . . . ?
C8 N1 C7 S1 -0.3(3) . . . . ?
C8 N1 C7 C6 -179.9(2) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
C9 C8 C13 S1 -179.2(2) . . . . ?
C9 C8 C13 C12 1.3(4) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C11 C12 C13 S1 179.3(2) . . . . ?
C11 C12 C13 C8 -1.3(4) . . . . ?
C13 S1 C7 N1 0.6(2) . . . . ?
C13 S1 C7 C6 -179.9(2) . . . . ?
C13 C8 C9 C10 -0.5(5) . . . . ?
C14 N2 C15 C16 -173.1(3) . . . . ?
C14 N2 C15 C20 5.4(5) . . . . ?
C14 C2 C3 C4 -175.0(3) . . . . ?
C15 N2 C14 C2 -177.9(3) . . . . ?
C15 C16 C17 C18 -1.2(5) . . . . ?
C16 C15 C20 C19 1.2(4) . . . . ?
C16 C17 C18 C19 1.8(5) . . . . ?
C17 C18 C19 C20 -0.9(5) . . . . ?
C18 C19 C20 C15 -0.6(5) . . . . ?
C20 C15 C16 C17 -0.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.837
####################################################################### 
# 
# 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_ZnL1a
_database_code_depnum_ccdc_archive 'CCDC 2099171'
loop_
_audit_author_name
_audit_author_address
zhengxiangjun
;Beijing Normal University
China
;
_audit_update_record             
;
2021-07-26 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;
_audit_creation_date             2021-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C40 H26 N4 O2 S2 Zn'
_chemical_formula_sum            'C40 H26 N4 O2 S2 Zn'
_chemical_formula_weight         724.21
_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      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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   13.1878(3)
_cell_length_b                   15.1875(3)
_cell_length_c                   16.8527(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.139(2)
_cell_angle_gamma                90
_cell_volume                     3207.68(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16572
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2390
_cell_measurement_theta_min      3.4960
_exptl_absorpt_coefficient_mu    2.637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83354
_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 orange'
_exptl_crystal_density_diffrn    1.4995
_exptl_crystal_description       block
_exptl_crystal_F_000             1488.2158
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23215
_diffrn_reflns_theta_full        74.4582
_diffrn_reflns_theta_max         74.46
_diffrn_reflns_theta_min         3.53
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9754
_diffrn_measured_fraction_theta_max 0.9754
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  24.00   0.50    0.15    --  -46.95  19.00 -90.00   96
  2  ω    -57.00 -31.00   0.50    0.58    -- -102.00  61.00-120.00   52
  3  ω    -69.00 -31.00   0.50    0.58    -- -102.00  61.00 -60.00   76
  4  ω    -66.00 -40.00   0.50    0.58    -- -102.00  61.00 -30.00   52
  5  ω    -67.00 -29.00   0.50    0.58    -- -102.00  61.00   0.00   76
  6  ω    -68.00 -29.00   0.50    0.58    -- -102.00  61.00  60.00   78
  7  ω    -75.00 -17.00   0.50    0.15    --  -46.95  99.00 146.00  116
  8  ω    -19.00  80.00   0.50    0.15    --   46.95 -99.00  40.00  198
  9  ω     46.00 104.00   0.50    0.58    --  104.75 -99.00  40.00  116
 10  ω     35.00  70.00   0.50    0.58    --  104.75 -61.00  30.00   70
 11  ω     46.00  72.00   0.50    0.58    --  104.75 -61.00  60.00   52
 12  ω     37.00  63.00   0.50    0.58    --  104.75 -61.00  90.00   52
 13  ω     39.00  82.00   0.50    0.58    --  104.75 -94.00-120.00   86
 14  ω     32.00  66.00   0.50    0.58    --  104.75 -61.00-180.00   68
 15  ω      0.00  25.00   0.50    0.15    --  -46.95  99.00 146.00   50
 16  ω   -109.00 -51.00   0.50    0.58    -- -102.00  99.00 146.00  116
 17  ω   -103.00 -47.00   0.50    0.58    -- -102.00  77.00 120.00  112
 18  ω   -148.00 -90.00   0.50    0.58    -- -102.00 -45.00  90.00  116
 19  ω   -118.00 -76.00   0.50    0.15    --  -46.95-125.00 120.00   84
 20  ω   -118.00 -92.00   0.50    0.15    --  -46.95-125.00  60.00   52
 21  ω   -153.00 -88.00   0.50    0.58    -- -102.00 -99.00  40.00  130
 22  ω   -173.00-111.00   0.50    0.58    -- -102.00 -30.00-120.00  124
 23  ω   -102.00 -72.00   0.50    0.15    --  -46.95-125.00-180.00   60
 24  ω    -81.00 -30.00   0.50    0.58    -- -102.00  77.00-150.00  102
 25  ω    109.00 134.00   0.50    0.58    --  104.75  99.00 146.00   50
;
_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      0.0586238000
_diffrn_orient_matrix_UB_12      0.0056343000
_diffrn_orient_matrix_UB_13      -0.0658761000
_diffrn_orient_matrix_UB_21      -0.0320585000
_diffrn_orient_matrix_UB_22      -0.0957747000
_diffrn_orient_matrix_UB_23      -0.0263823000
_diffrn_orient_matrix_UB_31      -0.1031578000
_diffrn_orient_matrix_UB_32      0.0329781000
_diffrn_orient_matrix_UB_33      -0.0649633000
_diffrn_oxdiff_digest_frames     
;
01070db9827fde7cf636a97a343fc0bb4a0007521b8
;
_diffrn_oxdiff_digest_hkl        
;
019196d8897a0ab875c69f2a468540a10e05d8
;
_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              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                5797
_reflns_number_total             6393
_reflns_odcompleteness_completeness 99.90
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.6989
_refine_diff_density_min         -0.6447
_refine_diff_density_rms         0.0871
_refine_ls_d_res_high            0.8002
_refine_ls_d_res_low             12.5324
_refine_ls_goodness_of_fit_ref   1.0264
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.0264
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+3.5624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1086
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C23(H23), C20(H20), C25(H25), C12(H12), C14(H14), C32(H32),
 C36(H36), C24(H24), C18(H18), C29(H29), C40(H40), C30(H30), C9(H9), C3(H3),
 C5(H5), C17(H17), C16(H16), C4(H4), C19(H19), C39(H39), C11(H11), C31(H31),
 C37(H37), C10(H10), C38(H38)
;
_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 0.26233(2) 0.625239(18) 0.578589(17) 0.01882(10) Uani 1.000000 .
S2 S 0.17468(4) 0.88454(3) 0.48979(3) 0.02002(13) Uani 1.000000 .
S1 S 0.23780(4) 0.50090(3) 0.35157(3) 0.02266(13) Uani 1.000000 .
O2 O 0.29408(11) 0.74042(10) 0.54839(9) 0.0211(3) Uani 1.000000 .
O1 O 0.20244(12) 0.53909(10) 0.49250(9) 0.0216(3) Uani 1.000000 .
N4 N 0.41602(14) 0.58722(12) 0.62669(11) 0.0199(4) Uani 1.000000 .
N2 N 0.17123(14) 0.59588(12) 0.64901(11) 0.0199(4) Uani 1.000000 .
N1 N 0.17756(14) 0.33774(13) 0.32527(11) 0.0222(4) Uani 1.000000 .
N3 N 0.29420(14) 0.96965(12) 0.41862(11) 0.0218(4) Uani 1.000000 .
C1 C 0.15446(16) 0.46797(14) 0.50539(13) 0.0190(4) Uani 1.000000 .
C35 C 0.43674(17) 0.50159(15) 0.66357(13) 0.0220(4) Uani 1.000000 .
C34 C 0.49018(17) 0.62828(14) 0.60654(13) 0.0204(4) Uani 1.000000 .
H34 H 0.55639(17) 0.60081(14) 0.61983(13) 0.0244(5) Uiso 1.000000 R
C15 C 0.16679(17) 0.65489(14) 0.71406(13) 0.0202(4) Uani 1.000000 .
C26 C 0.38950(16) 0.84566(14) 0.49834(12) 0.0189(4) Uani 1.000000 .
C7 C 0.18285(16) 0.40307(14) 0.37677(13) 0.0188(4) Uani 1.000000 .
C27 C 0.29431(17) 0.90207(14) 0.46627(13) 0.0191(4) Uani 1.000000 .
C2 C 0.11223(16) 0.45742(14) 0.57346(13) 0.0201(4) Uani 1.000000 .
C21 C 0.38451(16) 0.76449(14) 0.53826(12) 0.0182(4) Uani 1.000000 .
C23 C 0.57439(17) 0.74524(15) 0.55310(13) 0.0211(4) Uani 1.000000 .
H23 H 0.63639(17) 0.71178(15) 0.57139(13) 0.0253(5) Uiso 1.000000 R
C22 C 0.48032(16) 0.71292(14) 0.56526(13) 0.0198(4) Uani 1.000000 .
C20 C 0.08326(17) 0.65350(15) 0.74840(13) 0.0226(4) Uani 1.000000 .
H20 H 0.02885(17) 0.61222(15) 0.73024(13) 0.0271(5) Uiso 1.000000 R
C13 C 0.25208(17) 0.44937(15) 0.26372(13) 0.0224(4) Uani 1.000000 .
C25 C 0.48405(18) 0.87449(14) 0.48675(13) 0.0207(4) Uani 1.000000 .
H25 H 0.48491(18) 0.92774(14) 0.45972(13) 0.0248(5) Uiso 1.000000 R
C12 C 0.29288(19) 0.48262(16) 0.20263(14) 0.0263(5) Uani 1.000000 .
H12 H 0.31659(19) 0.54051(16) 0.20494(14) 0.0316(6) Uiso 1.000000 R
C14 C 0.11962(17) 0.52232(14) 0.63768(13) 0.0208(4) Uani 1.000000 .
H14 H 0.08288(17) 0.50962(14) 0.67529(13) 0.0249(5) Uiso 1.000000 R
C32 C 0.01424(18) 1.00553(16) 0.40355(14) 0.0257(5) Uani 1.000000 .
H32 H -0.03732(18) 0.97879(16) 0.42252(14) 0.0308(6) Uiso 1.000000 R
C36 C 0.46739(18) 0.43279(15) 0.62177(14) 0.0246(5) Uani 1.000000 .
H36 H 0.47811(18) 0.44271(15) 0.57051(14) 0.0296(5) Uiso 1.000000 R
C24 C 0.57736(17) 0.82516(15) 0.51483(13) 0.0223(4) Uani 1.000000 .
H24 H 0.64055(17) 0.84564(15) 0.50794(13) 0.0267(5) Uiso 1.000000 R
C18 C 0.16197(19) 0.77555(16) 0.83750(14) 0.0260(5) Uani 1.000000 .
H18 H 0.16027(19) 0.81569(16) 0.87874(14) 0.0312(6) Uiso 1.000000 R
C28 C 0.19583(17) 1.01146(14) 0.39535(13) 0.0217(4) Uani 1.000000 .
C29 C 0.16933(19) 1.08527(15) 0.34314(14) 0.0258(5) Uani 1.000000 .
H29 H 0.22002(19) 1.11155(15) 0.32288(14) 0.0310(6) Uiso 1.000000 R
C8 C 0.21657(17) 0.36202(15) 0.26094(14) 0.0221(4) Uani 1.000000 .
C6 C 0.14204(16) 0.39664(14) 0.44810(13) 0.0195(4) Uani 1.000000 .
C40 C 0.41933(18) 0.48666(17) 0.74000(14) 0.0264(5) Uani 1.000000 .
H40 H 0.39652(18) 0.53228(17) 0.76711(14) 0.0317(6) Uiso 1.000000 R
C30 C 0.0672(2) 1.11837(15) 0.32221(15) 0.0279(5) Uani 1.000000 .
H30 H 0.0493(2) 1.16808(15) 0.28850(15) 0.0335(6) Uiso 1.000000 R
C9 C 0.22207(19) 0.30653(16) 0.19608(15) 0.0276(5) Uani 1.000000 .
H9 H 0.19951(19) 0.24831(16) 0.19391(15) 0.0331(6) Uiso 1.000000 R
C33 C 0.11921(17) 0.97383(14) 0.42701(13) 0.0212(4) Uani 1.000000 .
C3 C 0.05597(18) 0.38008(15) 0.57895(14) 0.0233(4) Uani 1.000000 .
H3 H 0.02659(18) 0.37441(15) 0.62221(14) 0.0279(5) Uiso 1.000000 R
C5 C 0.08788(18) 0.32078(15) 0.45749(13) 0.0232(4) Uani 1.000000 .
H5 H 0.08132(18) 0.27460(15) 0.41998(13) 0.0278(5) Uiso 1.000000 R
C17 C 0.2450(2) 0.77706(16) 0.80346(15) 0.0285(5) Uani 1.000000 .
H17 H 0.2994(2) 0.81827(16) 0.82198(15) 0.0342(6) Uiso 1.000000 R
C16 C 0.24711(18) 0.71698(15) 0.74156(15) 0.0257(5) Uani 1.000000 .
H16 H 0.30269(18) 0.71854(15) 0.71857(15) 0.0308(6) Uiso 1.000000 R
C4 C 0.04316(18) 0.31254(15) 0.52210(14) 0.0257(5) Uani 1.000000 .
H4 H 0.00526(18) 0.26217(15) 0.52669(14) 0.0308(6) Uiso 1.000000 R
C19 C 0.08163(18) 0.71380(16) 0.80959(13) 0.0243(5) Uani 1.000000 .
H19 H 0.02573(18) 0.71277(16) 0.83225(13) 0.0292(5) Uiso 1.000000 R
C39 C 0.43625(19) 0.40343(17) 0.77514(15) 0.0300(5) Uani 1.000000 .
H39 H 0.42673(19) 0.39364(17) 0.82683(15) 0.0359(6) Uiso 1.000000 R
C11 C 0.29714(19) 0.42734(17) 0.13867(15) 0.0290(5) Uani 1.000000 .
H11 H 0.32384(19) 0.44837(17) 0.09731(15) 0.0348(6) Uiso 1.000000 R
C31 C -0.01010(19) 1.07789(16) 0.35123(15) 0.0281(5) Uani 1.000000 .
H31 H -0.07921(19) 1.10019(16) 0.33493(15) 0.0337(6) Uiso 1.000000 R
C37 C 0.4820(2) 0.34913(16) 0.65677(16) 0.0304(5) Uani 1.000000 .
H37 H 0.5016(2) 0.30282(16) 0.62854(16) 0.0364(6) Uiso 1.000000 R
C10 C 0.2617(2) 0.33994(18) 0.13526(15) 0.0317(5) Uani 1.000000 .
H10 H 0.2650(2) 0.30391(18) 0.09149(15) 0.0380(6) Uiso 1.000000 R
C38 C 0.4673(2) 0.33442(17) 0.73382(16) 0.0326(5) Uani 1.000000 .
H38 H 0.4783(2) 0.27860(17) 0.75764(16) 0.0391(7) Uiso 1.000000 R


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 O2 1.9045(15) . ?
Zn1 O1 1.9306(15) . ?
Zn1 N4 2.0187(18) . ?
Zn1 N2 1.9845(18) . ?
S2 C27 1.763(2) . ?
S2 C33 1.735(2) . ?
S1 C7 1.762(2) . ?
S1 C13 1.736(2) . ?
O2 C21 1.308(3) . ?
O1 C1 1.304(3) . ?
N4 C35 1.431(3) . ?
N4 C34 1.291(3) . ?
N2 C15 1.431(3) . ?
N2 C14 1.291(3) . ?
N1 C7 1.306(3) . ?
N1 C8 1.387(3) . ?
N3 C27 1.303(3) . ?
N3 C28 1.387(3) . ?
C1 C2 1.432(3) . ?
C1 C6 1.426(3) . ?
C35 C36 1.389(3) . ?
C35 C40 1.395(3) . ?
C34 H34 0.9300 . ?
C34 C22 1.448(3) . ?
C15 C20 1.395(3) . ?
C15 C16 1.386(3) . ?
C26 C27 1.476(3) . ?
C26 C21 1.416(3) . ?
C26 C25 1.392(3) . ?
C7 C6 1.465(3) . ?
C2 C14 1.444(3) . ?
C2 C3 1.408(3) . ?
C21 C22 1.435(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.407(3) . ?
C23 C24 1.381(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.384(3) . ?
C13 C12 1.396(3) . ?
C13 C8 1.403(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.392(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.381(3) . ?
C14 H14 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.401(3) . ?
C32 C31 1.383(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.389(3) . ?
C24 H24 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.385(3) . ?
C18 C19 1.383(3) . ?
C28 C29 1.401(3) . ?
C28 C33 1.403(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.376(3) . ?
C8 C9 1.400(3) . ?
C6 C5 1.390(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.384(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.403(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.396(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.393(3) . ?
C16 H16 0.9300 . ?
C4 H4 0.9300 . ?
C19 H19 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.389(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.402(4) . ?
C31 H31 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.389(4) . ?
C10 H10 0.9300 . ?
C38 H38 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
O1 Zn1 O2 119.62(6) . . ?
N4 Zn1 O2 95.35(7) . . ?
N4 Zn1 O1 103.45(7) . . ?
N2 Zn1 O2 126.20(7) . . ?
N2 Zn1 O1 96.60(7) . . ?
N2 Zn1 N4 114.49(7) . . ?
C33 S2 C27 88.95(10) . . ?
C13 S1 C7 89.27(10) . . ?
C21 O2 Zn1 125.22(13) . . ?
C1 O1 Zn1 122.85(13) . . ?
C35 N4 Zn1 117.82(14) . . ?
C34 N4 Zn1 120.27(15) . . ?
C34 N4 C35 119.70(18) . . ?
C15 N2 Zn1 119.61(14) . . ?
C14 N2 Zn1 119.70(15) . . ?
C14 N2 C15 120.64(18) . . ?
C8 N1 C7 111.19(19) . . ?
C28 N3 C27 110.88(18) . . ?
C2 C1 O1 123.80(19) . . ?
C6 C1 O1 118.42(19) . . ?
C6 C1 C2 117.78(19) . . ?
C36 C35 N4 120.7(2) . . ?
C40 C35 N4 119.0(2) . . ?
C40 C35 C36 120.2(2) . . ?
H34 C34 N4 116.82(12) . . ?
C22 C34 N4 126.4(2) . . ?
C22 C34 H34 116.82(12) . . ?
C20 C15 N2 122.3(2) . . ?
C16 C15 N2 118.22(19) . . ?
C16 C15 C20 119.5(2) . . ?
C21 C26 C27 121.28(19) . . ?
C25 C26 C27 117.58(19) . . ?
C25 C26 C21 121.13(19) . . ?
N1 C7 S1 114.93(16) . . ?
C6 C7 S1 122.52(16) . . ?
C6 C7 N1 122.5(2) . . ?
N3 C27 S2 115.36(16) . . ?
C26 C27 S2 123.27(16) . . ?
C26 C27 N3 121.36(19) . . ?
C14 C2 C1 124.87(19) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 C14 115.73(19) . . ?
C26 C21 O2 118.98(18) . . ?
C22 C21 O2 123.67(19) . . ?
C22 C21 C26 117.35(18) . . ?
C22 C23 H23 119.02(12) . . ?
C24 C23 H23 119.02(13) . . ?
C24 C23 C22 122.0(2) . . ?
C21 C22 C34 125.13(19) . . ?
C23 C22 C34 115.36(19) . . ?
C23 C22 C21 119.51(19) . . ?
H20 C20 C15 120.12(13) . . ?
C19 C20 C15 119.8(2) . . ?
C19 C20 H20 120.12(13) . . ?
C12 C13 S1 129.41(18) . . ?
C8 C13 S1 109.33(17) . . ?
C8 C13 C12 121.2(2) . . ?
H25 C25 C26 119.37(12) . . ?
C24 C25 C26 121.3(2) . . ?
C24 C25 H25 119.37(13) . . ?
H12 C12 C13 120.84(14) . . ?
C11 C12 C13 118.3(2) . . ?
C11 C12 H12 120.84(14) . . ?
C2 C14 N2 127.6(2) . . ?
H14 C14 N2 116.18(12) . . ?
H14 C14 C2 116.18(12) . . ?
C33 C32 H32 121.12(14) . . ?
C31 C32 H32 121.12(14) . . ?
C31 C32 C33 117.8(2) . . ?
H36 C36 C35 120.11(13) . . ?
C37 C36 C35 119.8(2) . . ?
C37 C36 H36 120.11(15) . . ?
C25 C24 C23 118.8(2) . . ?
H24 C24 C23 120.61(13) . . ?
H24 C24 C25 120.61(13) . . ?
C17 C18 H18 120.30(14) . . ?
C19 C18 H18 120.30(13) . . ?
C19 C18 C17 119.4(2) . . ?
C29 C28 N3 124.9(2) . . ?
C33 C28 N3 115.28(19) . . ?
C33 C28 C29 119.8(2) . . ?
H29 C29 C28 120.45(13) . . ?
C30 C29 C28 119.1(2) . . ?
C30 C29 H29 120.45(14) . . ?
C13 C8 N1 115.3(2) . . ?
C9 C8 N1 124.9(2) . . ?
C9 C8 C13 119.8(2) . . ?
C7 C6 C1 120.70(19) . . ?
C5 C6 C1 120.48(19) . . ?
C5 C6 C7 118.8(2) . . ?
H40 C40 C35 120.25(14) . . ?
C39 C40 C35 119.5(2) . . ?
C39 C40 H40 120.25(15) . . ?
H30 C30 C29 119.67(14) . . ?
C31 C30 C29 120.7(2) . . ?
C31 C30 H30 119.67(13) . . ?
H9 C9 C8 120.63(14) . . ?
C10 C9 C8 118.7(2) . . ?
C10 C9 H9 120.63(14) . . ?
C32 C33 S2 129.22(18) . . ?
C28 C33 S2 109.48(16) . . ?
C28 C33 C32 121.2(2) . . ?
H3 C3 C2 119.05(13) . . ?
C4 C3 C2 121.9(2) . . ?
C4 C3 H3 119.05(13) . . ?
H5 C5 C6 119.34(13) . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.34(13) . . ?
H17 C17 C18 119.93(14) . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H17 119.93(14) . . ?
C17 C16 C15 120.3(2) . . ?
H16 C16 C15 119.84(13) . . ?
H16 C16 C17 119.84(14) . . ?
C5 C4 C3 119.1(2) . . ?
H4 C4 C3 120.47(13) . . ?
H4 C4 C5 120.47(13) . . ?
C18 C19 C20 120.9(2) . . ?
H19 C19 C20 119.54(13) . . ?
H19 C19 C18 119.54(13) . . ?
H39 C39 C40 119.74(15) . . ?
C38 C39 C40 120.5(2) . . ?
C38 C39 H39 119.74(14) . . ?
H11 C11 C12 119.55(14) . . ?
C10 C11 C12 120.9(2) . . ?
C10 C11 H11 119.55(14) . . ?
C30 C31 C32 121.4(2) . . ?
H31 C31 C32 119.30(14) . . ?
H31 C31 C30 119.30(13) . . ?
H37 C37 C36 119.90(15) . . ?
C38 C37 C36 120.2(2) . . ?
C38 C37 H37 119.90(15) . . ?
C11 C10 C9 121.0(2) . . ?
H10 C10 C9 119.52(14) . . ?
H10 C10 C11 119.52(14) . . ?
C37 C38 C39 119.7(2) . . ?
H38 C38 C39 120.13(14) . . ?
H38 C38 C37 120.13(15) . . ?


_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 1.259
_oxdiff_exptl_absorpt_empirical_full_min 0.832
