# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_exp_6194_auto
_database_code_depnum_ccdc_archive 'CCDC 2251129'
loop_
_audit_author_name
_audit_author_address
'Huili Sun'
;SYSU
China
;
_audit_update_record             
;
2023-03-23 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2023-03-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        ..
_chemical_formula_moiety         'C39 H27 N3 O11 S4 Zn2'
_chemical_formula_sum            'C39 H27 N3 O11 S4 Zn2'
_chemical_formula_weight         972.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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                   5.9240(3)
_cell_length_b                   18.3064(13)
_cell_length_c                   18.6204(12)
_cell_angle_alpha                106.425(6)
_cell_angle_beta                 98.852(5)
_cell_angle_gamma                92.567(5)
_cell_volume                     1905.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3860
_cell_measurement_temperature    240.00(10)
_cell_measurement_theta_max      50.6420
_cell_measurement_theta_min      4.9080
_shelx_estimated_absorpt_T_max   0.229
_shelx_estimated_absorpt_T_min   0.103
_exptl_absorpt_coefficient_mu    4.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_preparation       ..
_exptl_crystal_recrystallization_method ..
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.5
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.571
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6903
_diffrn_reflns_point_group_measured_fraction_full 0.571
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         50.550
_diffrn_reflns_theta_min         4.055
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.571
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  72.00   1.00   10.00    --    0.00  19.00  30.00   40
  2  ω    -26.00  18.00   1.00   10.00    --    0.00  19.00  30.00   44
  3  ω    -16.00  11.00   1.00   10.00    --    0.00 -77.00-150.00   27
  4  ω     43.00  69.00   1.00   50.00    --   59.18  57.00-120.00   26
  5  ω     36.00 130.00   1.00   50.00    --   59.18  57.00 150.00   94
  6  ω    -15.00  82.00   1.00   50.00    --   59.18 -38.00   0.00   97
  7  ω     51.00  97.00   1.00   50.00    --   59.18 -99.00   0.00   46
  8  ω    -15.00  83.00   1.00   50.00    --   59.18 -38.00 -90.00   98
  9  ω     34.00  86.00   1.00   50.00    --   59.18-125.00-150.00   52
 10  ω    -16.00  87.00   1.00   50.00    --   59.18 -77.00-120.00  103
 11  ω     99.00 131.00   1.00   50.00    --   59.18  57.00-120.00   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0468762000
_diffrn_orient_matrix_UB_12      0.0874178000
_diffrn_orient_matrix_UB_13      0.0189323000
_diffrn_orient_matrix_UB_21      -0.0410072000
_diffrn_orient_matrix_UB_22      -0.0069857000
_diffrn_orient_matrix_UB_23      -0.0855094000
_diffrn_orient_matrix_UB_31      -0.2568980000
_diffrn_orient_matrix_UB_32      0.0086160000
_diffrn_orient_matrix_UB_33      0.0014330000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                3231
_reflns_number_total             3933
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         3933
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.053
_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)+(0.0778P)²+6.0374P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1488
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O10(H10A,H10B), O11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C35(H35), C31(H31), C25(H25), C21(H21), C27(H27), C24(H24),
 C32(H32), C7(H7), C17(H17), C6(H6), C5(H5), C37(H37), C28(H28), C18(H18),
 C20(H20), C3(H3)
2.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.32647(15) 0.31979(5) 0.03139(5) 0.0327(3) Uani 1 1 d . . . . .
Zn2 Zn 0.01687(17) 1.11389(5) 0.98435(5) 0.0400(4) Uani 1 1 d . . . . .
S3 S 0.5451(3) 0.86127(10) 0.40965(9) 0.0304(5) Uani 1 1 d . . . . .
S1 S 0.1229(3) 0.65906(9) 0.59156(10) 0.0329(5) Uani 1 1 d . . . . .
S4 S 0.2028(3) 0.92892(10) 0.52121(10) 0.0369(5) Uani 1 1 d . . . . .
S2 S 0.4941(3) 0.59212(10) 0.48205(10) 0.0385(5) Uani 1 1 d . . . . .
O8 O 0.1047(8) 0.7939(2) 0.0400(2) 0.0295(11) Uani 1 1 d . . . . .
O7 O -0.1528(8) 0.7213(3) 0.0711(3) 0.0371(13) Uani 1 1 d . . . . .
O1 O 0.2395(9) 0.3467(3) 0.1310(3) 0.0417(13) Uani 1 1 d . . . . .
O9 O 0.3166(9) 0.4340(3) 0.0322(3) 0.0440(13) Uani 1 1 d . . . . .
O3 O 0.6112(9) 0.7955(3) 0.9602(3) 0.0508(15) Uani 1 1 d . . . . .
O4 O 0.8135(9) 0.8686(3) 0.9138(3) 0.0481(14) Uani 1 1 d . . . . .
O10 O 0.6496(8) 0.3240(3) 0.0170(3) 0.0471(14) Uani 1 1 d . . . . .
H10A H 0.7362 0.3479 0.0597 0.071 Uiso 1 1 d R U . . .
H10B H 0.6929 0.2784 0.0060 0.071 Uiso 1 1 d R U . . .
O2 O -0.0735(9) 0.4117(3) 0.1307(3) 0.0484(14) Uani 1 1 d . . . . .
O5 O 0.3508(9) 1.0015(3) 0.9004(3) 0.0501(15) Uani 1 1 d . . . . .
O11 O -0.2510(9) 1.0634(4) 0.9937(3) 0.0634(18) Uani 1 1 d . . . . .
H11A H -0.3455 1.0525 0.9514 0.095 Uiso 1 1 d R U . . .
H11B H -0.2213 1.0196 0.9995 0.095 Uiso 1 1 d R U . . .
O6 O 0.0537(11) 1.0670(3) 0.8820(3) 0.0542(15) Uani 1 1 d . . . . .
N3 N 0.3782(10) 0.5531(3) 0.1141(3) 0.0379(16) Uani 1 1 d . . . . .
N2 N -0.1755(12) 0.8265(3) 0.6080(4) 0.0440(17) Uani 1 1 d . . . . .
C12 C 0.1659(11) 0.7848(3) 0.5416(3) 0.0217(16) Uani 1 1 d . . . . .
C15 C 0.4158(11) 0.8033(3) 0.4563(3) 0.0215(16) Uani 1 1 d . . . . .
C14 C 0.2647(11) 0.8332(4) 0.5059(4) 0.0233(16) Uani 1 1 d . . . . .
C33 C 0.1516(11) 0.7878(3) 0.1676(4) 0.0237(16) Uani 1 1 d . . . . .
C34 C 0.3714(11) 0.8252(4) 0.1873(4) 0.0279(17) Uani 1 1 d . . . . .
H34 H 0.4412 0.8378 0.1498 0.033 Uiso 1 1 calc R U . . .
C26 C 0.2066(12) 1.0027(3) 0.7754(4) 0.0264(17) Uani 1 1 d . . . . .
C9 C 0.4729(11) 0.7288(4) 0.4475(3) 0.0250(17) Uani 1 1 d . . . . .
C35 C 0.4882(11) 0.8440(4) 0.2605(4) 0.0278(17) Uani 1 1 d . . . . .
H35 H 0.6376 0.8687 0.2726 0.033 Uiso 1 1 calc R U . . .
C30 C 0.3877(11) 0.8270(3) 0.3159(4) 0.0241(16) Uani 1 1 d . . . . .
C36 C 0.0264(12) 0.7665(4) 0.0877(4) 0.0275(17) Uani 1 1 d . . . . .
C23 C 0.2094(12) 0.9586(4) 0.6206(4) 0.0251(17) Uani 1 1 d . . . . .
C11 C 0.2340(11) 0.7111(4) 0.5356(4) 0.0253(17) Uani 1 1 d . . . . .
C4 C 0.3810(12) 0.5392(4) 0.3861(4) 0.0263(17) Uani 1 1 d . . . . .
C2 C 0.2099(11) 0.4474(4) 0.2402(4) 0.0253(17) Uani 1 1 d . . . . .
C19 C 0.5096(12) 0.7865(4) 0.8283(4) 0.0300(18) Uani 1 1 d . . . . .
C16 C 0.2699(11) 0.7134(4) 0.6831(4) 0.0264(17) Uani 1 1 d . . . . .
C10 C 0.3898(11) 0.6818(4) 0.4877(4) 0.0255(17) Uani 1 1 d . . . . .
C13 C -0.0192(13) 0.8084(4) 0.5815(4) 0.0293(18) Uani 1 1 d . . . . .
C31 C 0.1655(11) 0.7900(4) 0.2978(4) 0.0310(18) Uani 1 1 d . . . . .
H31 H 0.0937 0.7793 0.3358 0.037 Uiso 1 1 calc R U . . .
C25 C 0.0320(11) 1.0194(3) 0.7261(4) 0.0249(16) Uani 1 1 d . . . . .
H25 H -0.0883 1.0460 0.7454 0.030 Uiso 1 1 calc R U . . .
C21 C 0.1711(12) 0.7157(4) 0.7451(4) 0.0335(18) Uani 1 1 d . . . . .
H21 H 0.0204 0.6934 0.7385 0.040 Uiso 1 1 calc R U . . .
C27 C 0.3856(12) 0.9643(4) 0.7467(4) 0.0296(18) Uani 1 1 d . . . . .
H27 H 0.5052 0.9527 0.7799 0.036 Uiso 1 1 calc R U . . .
C24 C 0.0323(11) 0.9978(4) 0.6498(4) 0.0275(17) Uani 1 1 d . . . . .
H24 H -0.0879 1.0095 0.6168 0.033 Uiso 1 1 calc R U . . .
N1 N 0.7712(13) 0.6802(4) 0.3621(4) 0.056(2) Uani 1 1 d . . . . .
C32 C 0.0543(11) 0.7698(4) 0.2239(4) 0.0300(18) Uani 1 1 d . . . . .
H32 H -0.0922 0.7429 0.2112 0.036 Uiso 1 1 calc R U . . .
C7 C 0.4242(12) 0.4407(4) 0.2762(4) 0.0334(18) Uani 1 1 d . . . . .
H7 H 0.5138 0.4041 0.2508 0.040 Uiso 1 1 calc R U . . .
C29 C 0.2054(14) 1.0242(4) 0.8585(4) 0.0334(19) Uani 1 1 d . . . . .
C17 C 0.4926(12) 0.7489(4) 0.6941(4) 0.0357(19) Uani 1 1 d . . . . .
H17 H 0.5643 0.7469 0.6521 0.043 Uiso 1 1 calc R U . . .
C1 C 0.1160(14) 0.3989(4) 0.1613(4) 0.0323(18) Uani 1 1 d . . . . .
C6 C 0.5112(13) 0.4864(4) 0.3487(4) 0.0355(19) Uani 1 1 d . . . . .
H6 H 0.6593 0.4813 0.3724 0.043 Uiso 1 1 calc R U . . .
C5 C 0.1639(12) 0.5459(4) 0.3515(4) 0.039(2) Uani 1 1 d . . . . .
H5 H 0.0725 0.5812 0.3778 0.046 Uiso 1 1 calc R U . . .
C37 C 0.4406(13) 0.4867(5) 0.0821(5) 0.040(2) Uani 1 1 d . . . . .
H37 H 0.5923 0.4774 0.0978 0.048 Uiso 1 1 calc R U . . .
C28 C 0.3882(12) 0.9433(4) 0.6696(4) 0.0320(18) Uani 1 1 d . . . . .
H28 H 0.5115 0.9186 0.6505 0.038 Uiso 1 1 calc R U . . .
C18 C 0.6059(12) 0.7863(4) 0.7660(4) 0.0325(18) Uani 1 1 d . . . . .
H18 H 0.7516 0.8123 0.7726 0.039 Uiso 1 1 calc R U . . .
C20 C 0.2897(12) 0.7503(4) 0.8170(4) 0.0367(19) Uani 1 1 d . . . . .
H20 H 0.2217 0.7496 0.8593 0.044 Uiso 1 1 calc R U . . .
C8 C 0.6381(14) 0.7010(4) 0.3993(4) 0.0347(19) Uani 1 1 d . . . . .
C22 C 0.6497(13) 0.8192(4) 0.9050(4) 0.039(2) Uani 1 1 d . . . . .
C3 C 0.0805(12) 0.5014(4) 0.2789(4) 0.039(2) Uani 1 1 d . . . . .
H3 H -0.0662 0.5075 0.2550 0.047 Uiso 1 1 calc R U . . .
C38 C 0.1453(14) 0.5704(5) 0.0952(6) 0.061(3) Uani 1 1 d . . . . .
H38A H 0.1386 0.6001 0.0594 0.092 Uiso 1 1 calc R U . . .
H38B H 0.0940 0.5995 0.1409 0.092 Uiso 1 1 calc R U . . .
H38C H 0.0468 0.5231 0.0724 0.092 Uiso 1 1 calc R U . . .
C39 C 0.5389(16) 0.6122(5) 0.1672(6) 0.079(3) Uani 1 1 d . . . . .
H39A H 0.4921 0.6251 0.2166 0.118 Uiso 1 1 calc R U . . .
H39B H 0.5427 0.6572 0.1495 0.118 Uiso 1 1 calc R U . . .
H39C H 0.6905 0.5941 0.1713 0.118 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O7 1.944(4) 2_565 ?
Zn1 O1 1.937(5) . ?
Zn1 O9 2.090(5) . ?
Zn1 O3 2.203(6) 2_666 ?
Zn1 O10 1.974(5) . ?
Zn2 O8 2.004(5) 2_576 ?
Zn2 O4 1.937(5) 2_677 ?
Zn2 O11 1.857(5) . ?
Zn2 O6 1.907(5) . ?
Zn2 C22 2.598(8) 2_677 ?
S3 C15 1.767(6) . ?
S3 C30 1.772(6) . ?
S1 C11 1.773(7) . ?
S1 C16 1.777(7) . ?
S4 C14 1.758(6) . ?
S4 C23 1.769(7) . ?
S2 C4 1.782(7) . ?
S2 C10 1.762(7) . ?
O8 Zn2 2.004(5) 2_576 ?
O8 C36 1.270(8) . ?
O7 Zn1 1.944(4) 2_565 ?
O7 C36 1.258(8) . ?
O1 C1 1.285(8) . ?
O9 C37 1.247(9) . ?
O3 Zn1 2.203(6) 2_666 ?
O3 C22 1.269(9) . ?
O4 Zn2 1.937(5) 2_677 ?
O4 C22 1.255(9) . ?
O10 H10A 0.8624 . ?
O10 H10B 0.8620 . ?
O2 C1 1.241(9) . ?
O5 C29 1.238(9) . ?
O11 H11A 0.8606 . ?
O11 H11B 0.8604 . ?
O6 C29 1.266(9) . ?
N3 C37 1.291(9) . ?
N3 C38 1.442(10) . ?
N3 C39 1.437(10) . ?
N2 C13 1.133(9) . ?
C12 C14 1.406(9) . ?
C12 C11 1.405(9) . ?
C12 C13 1.433(11) . ?
C15 C14 1.403(9) . ?
C15 C9 1.391(9) . ?
C33 C34 1.389(9) . ?
C33 C36 1.491(9) . ?
C33 C32 1.382(9) . ?
C34 H34 0.9400 . ?
C34 C35 1.369(9) . ?
C26 C25 1.379(9) . ?
C26 C27 1.390(9) . ?
C26 C29 1.487(10) . ?
C9 C10 1.407(9) . ?
C9 C8 1.441(11) . ?
C35 H35 0.9400 . ?
C35 C30 1.368(9) . ?
C30 C31 1.400(9) . ?
C23 C24 1.391(9) . ?
C23 C28 1.381(9) . ?
C11 C10 1.401(9) . ?
C4 C6 1.365(9) . ?
C4 C5 1.374(10) . ?
C2 C7 1.369(9) . ?
C2 C1 1.492(10) . ?
C2 C3 1.384(9) . ?
C19 C18 1.369(10) . ?
C19 C20 1.393(10) . ?
C19 C22 1.481(10) . ?
C16 C21 1.364(9) . ?
C16 C17 1.403(10) . ?
C31 H31 0.9400 . ?
C31 C32 1.368(9) . ?
C25 H25 0.9400 . ?
C25 C24 1.363(9) . ?
C21 H21 0.9400 . ?
C21 C20 1.371(10) . ?
C27 H27 0.9400 . ?
C27 C28 1.379(9) . ?
C24 H24 0.9400 . ?
N1 C8 1.138(9) . ?
C32 H32 0.9400 . ?
C7 H7 0.9400 . ?
C7 C6 1.378(10) . ?
C17 H17 0.9400 . ?
C17 C18 1.369(9) . ?
C6 H6 0.9400 . ?
C5 H5 0.9400 . ?
C5 C3 1.368(10) . ?
C37 H37 0.9400 . ?
C28 H28 0.9400 . ?
C18 H18 0.9400 . ?
C20 H20 0.9400 . ?
C22 Zn2 2.598(8) 2_677 ?
C3 H3 0.9400 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?

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
O7 Zn1 O9 94.7(2) 2_565 . ?
O7 Zn1 O3 91.97(19) 2_565 2_666 ?
O7 Zn1 O10 104.2(2) 2_565 . ?
O1 Zn1 O7 133.1(2) . 2_565 ?
O1 Zn1 O9 89.2(2) . . ?
O1 Zn1 O3 90.0(2) . 2_666 ?
O1 Zn1 O10 122.5(2) . . ?
O9 Zn1 O3 171.6(2) . 2_666 ?
O10 Zn1 O9 89.8(2) . . ?
O10 Zn1 O3 83.5(2) . 2_666 ?
O8 Zn2 C22 99.5(2) 2_576 2_677 ?
O4 Zn2 O8 115.9(2) 2_677 2_576 ?
O4 Zn2 C22 27.5(2) 2_677 2_677 ?
O11 Zn2 O8 100.9(2) . 2_576 ?
O11 Zn2 O4 99.3(2) . 2_677 ?
O11 Zn2 O6 104.1(3) . . ?
O11 Zn2 C22 125.6(3) . 2_677 ?
O6 Zn2 O8 92.7(2) . 2_576 ?
O6 Zn2 O4 138.6(3) . 2_677 ?
O6 Zn2 C22 124.6(3) . 2_677 ?
C15 S3 C30 102.0(3) . . ?
C11 S1 C16 99.5(3) . . ?
C14 S4 C23 101.4(3) . . ?
C10 S2 C4 101.8(3) . . ?
C36 O8 Zn2 121.3(4) . 2_576 ?
C36 O7 Zn1 123.7(5) . 2_565 ?
C1 O1 Zn1 130.1(5) . . ?
C37 O9 Zn1 121.9(5) . . ?
C22 O3 Zn1 123.8(5) . 2_666 ?
C22 O4 Zn2 107.0(5) . 2_677 ?
Zn1 O10 H10A 109.5 . . ?
Zn1 O10 H10B 109.4 . . ?
H10A O10 H10B 104.4 . . ?
Zn2 O11 H11A 109.1 . . ?
Zn2 O11 H11B 109.0 . . ?
H11A O11 H11B 104.4 . . ?
C29 O6 Zn2 128.2(5) . . ?
C37 N3 C38 120.3(6) . . ?
C37 N3 C39 121.3(7) . . ?
C39 N3 C38 118.4(7) . . ?
C14 C12 C13 119.9(6) . . ?
C11 C12 C14 121.8(6) . . ?
C11 C12 C13 118.2(6) . . ?
C14 C15 S3 120.4(5) . . ?
C9 C15 S3 120.2(5) . . ?
C9 C15 C14 119.3(6) . . ?
C12 C14 S4 122.1(5) . . ?
C15 C14 S4 119.7(5) . . ?
C15 C14 C12 118.3(6) . . ?
C34 C33 C36 121.0(6) . . ?
C32 C33 C34 118.0(6) . . ?
C32 C33 C36 121.0(6) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(6) . . ?
C35 C34 H34 119.4 . . ?
C25 C26 C27 119.4(6) . . ?
C25 C26 C29 121.1(7) . . ?
C27 C26 C29 119.5(7) . . ?
C15 C9 C10 122.9(6) . . ?
C15 C9 C8 118.0(6) . . ?
C10 C9 C8 118.9(6) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 C34 120.1(6) . . ?
C30 C35 H35 119.9 . . ?
C35 C30 S3 116.0(5) . . ?
C35 C30 C31 120.0(6) . . ?
C31 C30 S3 123.8(5) . . ?
O8 C36 C33 119.2(6) . . ?
O7 C36 O8 123.4(6) . . ?
O7 C36 C33 117.4(7) . . ?
C24 C23 S4 119.7(5) . . ?
C28 C23 S4 120.8(5) . . ?
C28 C23 C24 119.5(6) . . ?
C12 C11 S1 118.0(5) . . ?
C10 C11 S1 122.2(5) . . ?
C10 C11 C12 119.7(6) . . ?
C6 C4 S2 117.7(5) . . ?
C6 C4 C5 119.9(6) . . ?
C5 C4 S2 122.2(5) . . ?
C7 C2 C1 121.6(6) . . ?
C7 C2 C3 118.3(6) . . ?
C3 C2 C1 120.1(6) . . ?
C18 C19 C20 118.6(6) . . ?
C18 C19 C22 118.9(7) . . ?
C20 C19 C22 122.3(7) . . ?
C21 C16 S1 119.1(5) . . ?
C21 C16 C17 118.8(6) . . ?
C17 C16 S1 121.9(6) . . ?
C9 C10 S2 120.5(5) . . ?
C11 C10 S2 121.7(5) . . ?
C11 C10 C9 117.7(6) . . ?
N2 C13 C12 174.9(8) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.0(7) . . ?
C32 C31 H31 120.5 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.6(6) . . ?
C24 C25 H25 119.7 . . ?
C16 C21 H21 119.7 . . ?
C16 C21 C20 120.6(7) . . ?
C20 C21 H21 119.7 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(6) . . ?
C28 C27 H27 119.9 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(6) . . ?
C25 C24 H24 119.8 . . ?
C33 C32 H32 119.1 . . ?
C31 C32 C33 121.7(6) . . ?
C31 C32 H32 119.1 . . ?
C2 C7 H7 119.3 . . ?
C2 C7 C6 121.3(6) . . ?
C6 C7 H7 119.3 . . ?
O5 C29 O6 124.1(7) . . ?
O5 C29 C26 119.7(7) . . ?
O6 C29 C26 116.2(7) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(7) . . ?
C18 C17 H17 119.9 . . ?
O1 C1 C2 116.5(6) . . ?
O2 C1 O1 125.7(6) . . ?
O2 C1 C2 117.8(7) . . ?
C4 C6 C7 119.6(7) . . ?
C4 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C4 C5 H5 119.9 . . ?
C3 C5 C4 120.1(7) . . ?
C3 C5 H5 119.9 . . ?
O9 C37 N3 125.5(7) . . ?
O9 C37 H37 117.2 . . ?
N3 C37 H37 117.2 . . ?
C23 C28 H28 120.1 . . ?
C27 C28 C23 119.9(7) . . ?
C27 C28 H28 120.1 . . ?
C19 C18 C17 120.9(6) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(7) . . ?
C21 C20 H20 119.6 . . ?
N1 C8 C9 178.8(8) . . ?
O3 C22 Zn2 75.2(4) . 2_677 ?
O3 C22 C19 120.8(7) . . ?
O4 C22 Zn2 45.5(4) . 2_677 ?
O4 C22 O3 120.5(7) . . ?
O4 C22 C19 118.7(7) . . ?
C19 C22 Zn2 162.8(6) . 2_677 ?
C2 C3 H3 119.6 . . ?
C5 C3 C2 120.7(7) . . ?
C5 C3 H3 119.6 . . ?
N3 C38 H38A 109.5 . . ?
N3 C38 H38B 109.5 . . ?
N3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 H39A 109.5 . . ?
N3 C39 H39B 109.5 . . ?
N3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O7 C36 O8 4.7(9) 2_565 . . . ?
Zn1 O7 C36 C33 -174.9(4) 2_565 . . . ?
Zn1 O1 C1 O2 47.8(10) . . . . ?
Zn1 O1 C1 C2 -132.8(5) . . . . ?
Zn1 O9 C37 N3 -140.1(7) . . . . ?
Zn1 O3 C22 Zn2 -104.7(4) 2_666 . . 2_677 ?
Zn1 O3 C22 O4 -108.9(7) 2_666 . . . ?
Zn1 O3 C22 C19 68.2(8) 2_666 . . . ?
Zn2 O8 C36 O7 83.1(7) 2_576 . . . ?
Zn2 O8 C36 C33 -97.2(6) 2_576 . . . ?
Zn2 O4 C22 O3 5.7(8) 2_677 . . . ?
Zn2 O4 C22 C19 -171.5(5) 2_677 . . . ?
Zn2 O6 C29 O5 4.9(11) . . . . ?
Zn2 O6 C29 C26 -173.6(4) . . . . ?
S3 C15 C14 S4 0.4(7) . . . . ?
S3 C15 C14 C12 179.9(5) . . . . ?
S3 C15 C9 C10 174.9(5) . . . . ?
S3 C15 C9 C8 -0.3(8) . . . . ?
S3 C30 C31 C32 176.2(5) . . . . ?
S1 C11 C10 S2 -2.2(8) . . . . ?
S1 C11 C10 C9 -178.1(5) . . . . ?
S1 C16 C21 C20 173.2(5) . . . . ?
S1 C16 C17 C18 -176.0(5) . . . . ?
S4 C23 C24 C25 178.4(5) . . . . ?
S4 C23 C28 C27 -177.5(5) . . . . ?
S2 C4 C6 C7 175.8(6) . . . . ?
S2 C4 C5 C3 -176.9(6) . . . . ?
C12 C11 C10 S2 176.2(5) . . . . ?
C12 C11 C10 C9 0.4(9) . . . . ?
C15 S3 C30 C35 -161.3(5) . . . . ?
C15 S3 C30 C31 24.0(6) . . . . ?
C15 C9 C10 S2 -172.7(5) . . . . ?
C15 C9 C10 C11 3.2(9) . . . . ?
C14 S4 C23 C24 -132.3(5) . . . . ?
C14 S4 C23 C28 47.6(6) . . . . ?
C14 C12 C11 S1 172.9(5) . . . . ?
C14 C12 C11 C10 -5.6(9) . . . . ?
C14 C15 C9 C10 -1.5(9) . . . . ?
C14 C15 C9 C8 -176.7(6) . . . . ?
C33 C34 C35 C30 -0.8(10) . . . . ?
C34 C33 C36 O8 -12.0(9) . . . . ?
C34 C33 C36 O7 167.7(6) . . . . ?
C34 C33 C32 C31 2.2(10) . . . . ?
C34 C35 C30 S3 -174.8(5) . . . . ?
C34 C35 C30 C31 0.2(10) . . . . ?
C26 C25 C24 C23 -0.1(9) . . . . ?
C26 C27 C28 C23 -1.7(10) . . . . ?
C9 C15 C14 S4 176.7(5) . . . . ?
C9 C15 C14 C12 -3.7(9) . . . . ?
C35 C30 C31 C32 1.6(10) . . . . ?
C30 S3 C15 C14 -104.8(5) . . . . ?
C30 S3 C15 C9 78.8(6) . . . . ?
C30 C31 C32 C33 -2.9(10) . . . . ?
C36 C33 C34 C35 -179.1(6) . . . . ?
C36 C33 C32 C31 -179.0(6) . . . . ?
C23 S4 C14 C12 42.4(6) . . . . ?
C23 S4 C14 C15 -138.1(5) . . . . ?
C11 S1 C16 C21 152.0(6) . . . . ?
C11 S1 C16 C17 -33.3(6) . . . . ?
C11 C12 C14 S4 -173.2(5) . . . . ?
C11 C12 C14 C15 7.3(9) . . . . ?
C4 S2 C10 C9 -68.7(6) . . . . ?
C4 S2 C10 C11 115.6(5) . . . . ?
C4 C5 C3 C2 2.1(12) . . . . ?
C2 C7 C6 C4 0.6(11) . . . . ?
C16 S1 C11 C12 -69.8(5) . . . . ?
C16 S1 C11 C10 108.6(5) . . . . ?
C16 C21 C20 C19 2.7(11) . . . . ?
C16 C17 C18 C19 3.4(11) . . . . ?
C10 S2 C4 C6 145.4(6) . . . . ?
C10 S2 C4 C5 -39.5(7) . . . . ?
C13 C12 C14 S4 10.8(8) . . . . ?
C13 C12 C14 C15 -168.7(6) . . . . ?
C13 C12 C11 S1 -11.0(8) . . . . ?
C13 C12 C11 C10 170.5(6) . . . . ?
C25 C26 C27 C28 0.0(9) . . . . ?
C25 C26 C29 O5 172.4(6) . . . . ?
C25 C26 C29 O6 -9.0(9) . . . . ?
C21 C16 C17 C18 -1.3(10) . . . . ?
C27 C26 C25 C24 0.9(9) . . . . ?
C27 C26 C29 O5 -7.0(9) . . . . ?
C27 C26 C29 O6 171.6(6) . . . . ?
C24 C23 C28 C27 2.4(10) . . . . ?
C32 C33 C34 C35 -0.3(10) . . . . ?
C32 C33 C36 O8 169.3(6) . . . . ?
C32 C33 C36 O7 -11.1(9) . . . . ?
C7 C2 C1 O1 5.1(10) . . . . ?
C7 C2 C1 O2 -175.5(7) . . . . ?
C7 C2 C3 C5 -0.9(11) . . . . ?
C29 C26 C25 C24 -178.5(6) . . . . ?
C29 C26 C27 C28 179.4(6) . . . . ?
C17 C16 C21 C20 -1.8(10) . . . . ?
C1 C2 C7 C6 179.1(7) . . . . ?
C1 C2 C3 C5 179.6(7) . . . . ?
C6 C4 C5 C3 -1.9(11) . . . . ?
C5 C4 C6 C7 0.5(11) . . . . ?
C28 C23 C24 C25 -1.5(9) . . . . ?
C18 C19 C20 C21 -0.5(10) . . . . ?
C18 C19 C22 Zn2 4(2) . . . 2_677 ?
C18 C19 C22 O3 -151.9(7) . . . . ?
C18 C19 C22 O4 25.2(10) . . . . ?
C20 C19 C18 C17 -2.5(10) . . . . ?
C20 C19 C22 Zn2 178.9(14) . . . 2_677 ?
C20 C19 C22 O3 22.7(11) . . . . ?
C20 C19 C22 O4 -160.2(7) . . . . ?
C8 C9 C10 S2 2.4(8) . . . . ?
C8 C9 C10 C11 178.3(6) . . . . ?
C22 C19 C18 C17 172.3(6) . . . . ?
C22 C19 C20 C21 -175.1(7) . . . . ?
C3 C2 C7 C6 -0.4(10) . . . . ?
C3 C2 C1 O1 -175.4(6) . . . . ?
C3 C2 C1 O2 4.0(10) . . . . ?
C38 N3 C37 O9 2.6(12) . . . . ?
C39 N3 C37 O9 -175.4(8) . . . . ?

_olex2_exptl_crystal_mounting_method ..
_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 1.767
_oxdiff_exptl_absorpt_empirical_full_min 0.374
