# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_Compound_II
_database_code_depnum_ccdc_archive 'CCDC 1999009'
loop_
_audit_author_name
_audit_author_address
'Muhittin Aygun'
;Dokuz Eylul University
Turkey
;
_audit_update_record             
;
2020-04-24 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_audit_creation_date             2020-03-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H21 Cd N7 O6 S2'
_chemical_formula_sum            'C33 H21 Cd N7 O6 S2'
_chemical_formula_weight         788.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H21 Cd N7 O6 S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   10.1600(7)
_cell_length_b                   14.1135(9)
_cell_length_c                   21.9573(14)
_cell_angle_alpha                90
_cell_angle_beta                 97.560(6)
_cell_angle_gamma                90
_cell_volume                     3121.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2184
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0550
_cell_measurement_theta_min      3.7340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-14 1 4 0.1099
-14 -6 1 0.0998
-2 0 -30 0.0505
0 0 31 0.0460
-2 20 0 0.0493
0 -20 0 0.0362
-1 -15 21 0.0443
0 15 -21 0.0411
-1 13 23 0.0427
-1 -13 -22 0.0399
14 -1 -4 0.1099

_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.093
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-14.0000 1.0000 4.0000 -0.0371 -0.1428 0.9676
-14.0000 -6.0000 1.0000 -0.1529 0.2024 0.9958
-2.0000 -0.0000 -30.0000 0.8140 0.5349 0.2501
0.0000 0.0000 31.0000 -0.8348 -0.5571 -0.1131
-2.0000 20.0000 -0.0000 0.5678 -0.8363 0.0912
0.0000 -20.0000 -0.0000 -0.5617 0.8321 0.0494
-1.0000 -15.0000 21.0000 -0.9838 0.2446 0.0308
-0.0000 15.0000 -21.0000 0.9868 -0.2467 0.0395
-1.0000 13.0000 23.0000 -0.2512 -0.9563 -0.0457
-1.0000 -13.0000 -22.0000 0.2304 0.9342 0.1827
14.0000 -1.0000 -4.0000 0.0371 0.1428 -0.9676

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.678
_diffrn_reflns_theta_max         25.678
_diffrn_reflns_theta_min         2.946
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  51.00   1.00   83.11    --   20.07 -37.00  30.00   97
  2  ω    -50.00  50.00   1.00   83.11    --  -22.10  77.00 -90.00  100
  3  ω    -25.00  13.00   1.00   83.11    --  -22.10 -99.00   0.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0030394000
_diffrn_orient_matrix_UB_12      0.0280872000
_diffrn_orient_matrix_UB_13      -0.0269305000
_diffrn_orient_matrix_UB_21      0.0020924000
_diffrn_orient_matrix_UB_22      -0.0416074000
_diffrn_orient_matrix_UB_23      -0.0179711000
_diffrn_orient_matrix_UB_31      -0.0703306000
_diffrn_orient_matrix_UB_32      -0.0024713000
_diffrn_orient_matrix_UB_33      -0.0036469000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2403
_reflns_number_total             2968
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2968
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.074
_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)+(0.0284P)²+0.3649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0761
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C5-C4
 1.39 with sigma of 0.02
 C17-C12 = C13-C12 = C14-C13 = C15-C14 = C16-C15 = C17-C16
 1.395 with sigma of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Cd1 Cd 0.250000 0.31238(2) 0.500000 0.03353(12) Uani 1 2 d S T P . .
S1 S 0.32059(8) 0.24965(6) 0.35008(4) 0.0330(2) Uani 1 1 d . . . . .
O1 O 0.4244(3) 0.1421(2) 0.49940(11) 0.0743(9) Uani 1 1 d . . . . .
O2 O 0.3853(2) 0.33406(16) 0.33255(11) 0.0469(6) Uani 1 1 d . . . . .
O3 O 0.1860(2) 0.23917(17) 0.32283(10) 0.0468(6) Uani 1 1 d . . . . .
N1 N 0.250000 0.4795(3) 0.500000 0.0291(8) Uani 1 2 d S T P . .
N2 N 0.4377(2) 0.37261(19) 0.56557(11) 0.0331(6) Uani 1 1 d . . . . .
N3 N 0.5438(3) 0.4955(2) 0.61194(12) 0.0362(7) Uani 1 1 d . . . . .
H3 H 0.556(3) 0.553(2) 0.6251(14) 0.033(9) Uiso 1 1 d . . . . .
N4 N 0.3367(3) 0.2409(2) 0.42435(12) 0.0398(7) Uani 1 1 d . . . . .
C1 C 0.5473(3) 0.3393(2) 0.60458(14) 0.0345(8) Uani 1 1 d . . . . .
C2 C 0.5954(3) 0.2486(3) 0.61544(16) 0.0469(9) Uani 1 1 d . . . . .
H2 H 0.551737 0.196408 0.596491 0.056 Uiso 1 1 calc R U . . .
C3 C 0.7116(4) 0.2386(3) 0.65581(17) 0.0559(11) Uani 1 1 d . . . . .
H3A H 0.746916 0.178423 0.663898 0.067 Uiso 1 1 calc R U . . .
C4 C 0.7761(4) 0.3164(3) 0.68434(16) 0.0536(10) Uani 1 1 d D . . . .
H4 H 0.853800 0.306740 0.711112 0.064 Uiso 1 1 calc R U . . .
C5 C 0.7302(3) 0.4062(3) 0.67466(15) 0.0501(10) Uani 1 1 d D . . . .
H5 H 0.774142 0.457865 0.694154 0.060 Uiso 1 1 calc R U . . .
C6 C 0.6135(3) 0.4168(3) 0.63389(14) 0.0364(8) Uani 1 1 d . . . . .
C7 C 0.4398(3) 0.4656(2) 0.57143(13) 0.0307(7) Uani 1 1 d . . . . .
C8 C 0.3444(3) 0.5272(2) 0.53577(13) 0.0310(7) Uani 1 1 d . . . . .
C9 C 0.3478(3) 0.6249(2) 0.53676(15) 0.0384(8) Uani 1 1 d . . . . .
H9 H 0.414439 0.656968 0.561629 0.046 Uiso 1 1 calc R U . . .
C10 C 0.250000 0.6740(3) 0.500000 0.0419(12) Uani 1 2 d S T P . .
H10 H 0.250001 0.739846 0.499999 0.050 Uiso 1 2 calc R U P . .
C11 C 0.4057(4) 0.1627(3) 0.44509(16) 0.0473(9) Uani 1 1 d . . . . .
C12 C 0.4525(3) 0.1076(2) 0.39516(12) 0.0420(9) Uani 1 1 d D . . . .
C13 C 0.5260(4) 0.0240(2) 0.39940(15) 0.0600(11) Uani 1 1 d D . . . .
H13 H 0.553678 -0.003962 0.437291 0.072 Uiso 1 1 calc R U . . .
C14 C 0.5568(4) -0.0166(3) 0.34517(12) 0.0602(11) Uani 1 1 d D . . . .
H14 H 0.604330 -0.073040 0.346908 0.072 Uiso 1 1 calc R U . . .
C15 C 0.5178(3) 0.0259(2) 0.28841(14) 0.0516(10) Uani 1 1 d D . . . .
H15 H 0.540477 -0.002594 0.253046 0.062 Uiso 1 1 calc R U . . .
C16 C 0.4457(3) 0.1101(2) 0.28336(12) 0.0433(9) Uani 1 1 d D . . . .
H16 H 0.419880 0.138893 0.245566 0.052 Uiso 1 1 calc R U . . .
C17 C 0.4142(3) 0.1489(2) 0.33797(10) 0.0335(7) Uani 1 1 d 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
Cd1 N1 2.359(4) . ?
Cd1 N2 2.390(2) 2_556 ?
Cd1 N2 2.390(2) . ?
Cd1 N4 2.222(3) 2_556 ?
Cd1 N4 2.222(3) . ?
S1 O2 1.437(2) . ?
S1 O3 1.427(2) . ?
S1 N4 1.622(3) . ?
S1 C17 1.750(3) . ?
O1 C11 1.218(4) . ?
N1 C8 1.338(3) . ?
N1 C8 1.338(3) 2_556 ?
N2 C1 1.394(4) . ?
N2 C7 1.319(4) . ?
N3 H3 0.86(3) . ?
N3 C6 1.371(4) . ?
N3 C7 1.356(4) . ?
N4 C11 1.354(4) . ?
C1 C2 1.379(5) . ?
C1 C6 1.396(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(5) . ?
C3 H3A 0.9300 . ?
C3 C4 1.385(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.357(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(4) . ?
C7 C8 1.452(4) . ?
C8 C9 1.380(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.473(4) . ?
C12 C13 1.3929(10) . ?
C12 C17 1.3930(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.3932(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.3929(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.3931(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.3930(10) . ?

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
N1 Cd1 N2 69.16(6) . 2_556 ?
N1 Cd1 N2 69.16(6) . . ?
N2 Cd1 N2 138.32(13) 2_556 . ?
N4 Cd1 N1 117.01(8) . . ?
N4 Cd1 N1 117.01(8) 2_556 . ?
N4 Cd1 N2 94.28(9) . 2_556 ?
N4 Cd1 N2 104.39(9) . . ?
N4 Cd1 N2 104.39(9) 2_556 2_556 ?
N4 Cd1 N2 94.28(9) 2_556 . ?
N4 Cd1 N4 125.97(15) . 2_556 ?
O2 S1 N4 110.08(15) . . ?
O2 S1 C17 110.84(15) . . ?
O3 S1 O2 114.87(15) . . ?
O3 S1 N4 112.21(15) . . ?
O3 S1 C17 111.23(15) . . ?
N4 S1 C17 96.08(12) . . ?
C8 N1 Cd1 120.2(2) . . ?
C8 N1 Cd1 120.2(2) 2_556 . ?
C8 N1 C8 119.7(4) . 2_556 ?
C1 N2 Cd1 139.5(2) . . ?
C7 N2 Cd1 114.5(2) . . ?
C7 N2 C1 105.9(3) . . ?
C6 N3 H3 127(2) . . ?
C7 N3 H3 125(2) . . ?
C7 N3 C6 107.5(3) . . ?
S1 N4 Cd1 136.00(16) . . ?
C11 N4 Cd1 110.9(2) . . ?
C11 N4 S1 112.3(2) . . ?
N2 C1 C6 108.5(3) . . ?
C2 C1 N2 130.9(3) . . ?
C2 C1 C6 120.6(3) . . ?
C1 C2 H2 121.4 . . ?
C1 C2 C3 117.2(4) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3A 119.3 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.4(3) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 121.7 . . ?
C4 C5 C6 116.5(4) . . ?
C6 C5 H5 121.7 . . ?
N3 C6 C1 106.1(3) . . ?
N3 C6 C5 132.0(4) . . ?
C1 C6 C5 121.9(3) . . ?
N2 C7 N3 112.0(3) . . ?
N2 C7 C8 122.8(3) . . ?
N3 C7 C8 125.1(3) . . ?
N1 C8 C7 113.1(3) . . ?
N1 C8 C9 121.7(3) . . ?
C9 C8 C7 125.2(3) . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.5(3) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 C9 119.8(5) 2_556 . ?
C9 C10 H10 120.1 2_556 . ?
C9 C10 H10 120.1 . . ?
O1 C11 N4 122.1(3) . . ?
O1 C11 C12 125.3(3) . . ?
N4 C11 C12 112.6(3) . . ?
C13 C12 C11 128.3(3) . . ?
C13 C12 C17 119.9(3) . . ?
C17 C12 C11 111.7(2) . . ?
C12 C13 H13 121.0 . . ?
C12 C13 C14 118.0(3) . . ?
C14 C13 H13 121.0 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.5(3) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 121.8 . . ?
C17 C16 C15 116.4(3) . . ?
C17 C16 H16 121.8 . . ?
C12 C17 S1 107.23(18) . . ?
C12 C17 C16 122.9(3) . . ?
C16 C17 S1 129.9(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 O2 0.86(3) 1.90(3) 2.749(4) 167(3) 5_666 ?
C2 H2 O1 0.93 2.47 3.257(5) 143.0 . ?
C13 H13 O1 0.93 2.39 3.223(4) 149.4 5_656 ?
C14 H14 O3 0.93 2.57 3.464(4) 162.8 6_655 ?
C16 H16 O3 0.93 2.44 3.306(4) 155.1 7 ?

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
Cd1 N1 C8 C7 0.4(3) . . . . ?
Cd1 N1 C8 C9 179.7(2) . . . . ?
Cd1 N2 C1 C2 7.2(6) . . . . ?
Cd1 N2 C1 C6 -174.6(2) . . . . ?
Cd1 N2 C7 N3 176.25(18) . . . . ?
Cd1 N2 C7 C8 -6.6(4) . . . . ?
Cd1 N4 C11 O1 -5.8(5) . . . . ?
Cd1 N4 C11 C12 173.8(2) . . . . ?
S1 N4 C11 O1 -177.5(3) . . . . ?
S1 N4 C11 C12 2.1(4) . . . . ?
O1 C11 C12 C13 -0.5(7) . . . . ?
O1 C11 C12 C17 179.4(4) . . . . ?
O2 S1 N4 Cd1 73.7(3) . . . . ?
O2 S1 N4 C11 -117.4(3) . . . . ?
O2 S1 C17 C12 116.6(2) . . . . ?
O2 S1 C17 C16 -65.5(4) . . . . ?
O3 S1 N4 Cd1 -55.6(3) . . . . ?
O3 S1 N4 C11 113.3(3) . . . . ?
O3 S1 C17 C12 -114.3(2) . . . . ?
O3 S1 C17 C16 63.6(4) . . . . ?
N1 C8 C9 C10 0.5(4) . . . . ?
N2 C1 C2 C3 177.5(3) . . . . ?
N2 C1 C6 N3 -0.4(3) . . . . ?
N2 C1 C6 C5 -178.1(3) . . . . ?
N2 C7 C8 N1 4.3(4) . . . . ?
N2 C7 C8 C9 -175.0(3) . . . . ?
N3 C7 C8 N1 -178.9(2) . . . . ?
N3 C7 C8 C9 1.8(5) . . . . ?
N4 S1 C17 C12 2.4(3) . . . . ?
N4 S1 C17 C16 -179.7(3) . . . . ?
N4 C11 C12 C13 179.9(4) . . . . ?
N4 C11 C12 C17 -0.2(5) . . . . ?
C1 N2 C7 N3 -0.1(4) . . . . ?
C1 N2 C7 C8 177.0(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 C1 C6 N3 178.0(3) . . . . ?
C2 C1 C6 C5 0.4(5) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C4 C5 C6 N3 -176.9(3) . . . . ?
C4 C5 C6 C1 0.0(5) . . . . ?
C6 N3 C7 N2 -0.2(4) . . . . ?
C6 N3 C7 C8 -177.2(3) . . . . ?
C6 C1 C2 C3 -0.6(5) . . . . ?
C7 N2 C1 C2 -177.9(3) . . . . ?
C7 N2 C1 C6 0.3(3) . . . . ?
C7 N3 C6 C1 0.4(3) . . . . ?
C7 N3 C6 C5 177.7(3) . . . . ?
C7 C8 C9 C10 179.8(2) . . . . ?
C8 N1 C8 C7 -179.6(3) 2_556 . . . ?
C8 N1 C8 C9 -0.3(2) 2_556 . . . ?
C8 C9 C10 C9 -0.3(2) . . . 2_556 ?
C11 C12 C13 C14 178.8(4) . . . . ?
C11 C12 C17 S1 -1.6(4) . . . . ?
C11 C12 C17 C16 -179.6(3) . . . . ?
C12 C13 C14 C15 1.2(6) . . . . ?
C13 C12 C17 S1 178.3(3) . . . . ?
C13 C12 C17 C16 0.2(5) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C15 C16 C17 S1 -177.1(3) . . . . ?
C15 C16 C17 C12 0.5(5) . . . . ?
C17 S1 N4 Cd1 -171.5(2) . . . . ?
C17 S1 N4 C11 -2.6(3) . . . . ?
C17 C12 C13 C14 -1.1(6) . . . . ?

_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 1.048
_oxdiff_exptl_absorpt_empirical_full_min 0.962
####################################################################### 
# 
# 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_Compound_III
_database_code_depnum_ccdc_archive 'CCDC 1999010'
loop_
_audit_author_name
_audit_author_address
'Muhittin Aygun'
;Dokuz Eylul University
Turkey
;
_audit_update_record             
;
2020-04-24 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_audit_creation_date             2020-03-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H21 Hg N7 O6 S2'
_chemical_formula_sum            'C33 H21 Hg N7 O6 S2'
_chemical_formula_weight         876.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H21 Hg N7 O6 S2 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   10.2014(6)
_cell_length_b                   14.2651(7)
_cell_length_c                   21.9691(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.393(6)
_cell_angle_gamma                90
_cell_volume                     3170.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2178
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5390
_cell_measurement_theta_min      3.6780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.045
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
14 2 -7 0.1218
0 -19 10 0.0721
-2 20 -3 0.0378
0 -15 -20 0.0312
-1 -2 -30 0.0345
1 2 30 0.0443
1 -6 29 0.0525
1 8 28 0.0443
9 14 -14 0.0847
-14 -2 7 0.1364
14 1 -5 0.1265

_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.079
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
14.0245 2.0065 -6.9871 0.0293 0.0755 0.9819
-0.0075 -19.0208 9.9945 -0.4321 -0.9004 -0.0472
-1.9955 20.0199 -2.9910 0.2418 0.9763 -0.1079
-0.0060 -15.0108 -20.0251 0.5585 -0.8182 0.0380
-1.0025 -1.9962 -30.0249 0.9708 -0.2146 0.0101
1.0025 1.9962 30.0249 -0.9708 0.2146 -0.0101
0.9994 -6.0115 29.0187 -0.9847 -0.1846 -0.0159
1.0049 8.0026 28.0275 -0.8717 0.5034 0.0017
9.0208 14.0186 -13.9901 0.3985 0.6403 0.6704
-14.0245 -2.0065 6.9871 -0.0293 -0.0755 -0.9819
14.0241 1.0051 -4.9863 -0.0410 0.0338 0.9755

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5075
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.676
_diffrn_reflns_theta_min         3.148
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  50.00   1.00   23.35    --   20.07 -77.00 -60.00   97
  2  ω    -49.00  49.00   1.00   23.35    --   20.07 -77.00-150.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0147949000
_diffrn_orient_matrix_UB_12      0.0057892000
_diffrn_orient_matrix_UB_13      -0.0322233000
_diffrn_orient_matrix_UB_21      0.0002426000
_diffrn_orient_matrix_UB_22      0.0493652000
_diffrn_orient_matrix_UB_23      0.0038563000
_diffrn_orient_matrix_UB_31      0.0685254000
_diffrn_orient_matrix_UB_32      0.0010371000
_diffrn_orient_matrix_UB_33      -0.0026938000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2599
_reflns_number_total             3001
_reflns_odcompleteness_completeness 98.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3001
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0686
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C3(H3A), C4(H4), C5(H5), C9(H9), C10(H10), C13(H13), C14(H14),
  C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.250000 0.30956(2) 0.500000 0.04058(11) Uani 1 2 d S T P . .
S1 S 0.32022(11) 0.24749(8) 0.35312(5) 0.0345(3) Uani 1 1 d . . . . .
O1 O 0.4354(5) 0.1344(3) 0.49988(18) 0.0930(16) Uani 1 1 d . . . . .
O2 O 0.1855(3) 0.2376(2) 0.32739(16) 0.0489(9) Uani 1 1 d . . . . .
O3 O 0.3832(3) 0.3327(2) 0.33656(16) 0.0489(9) Uani 1 1 d . . . . .
N1 N 0.250000 0.4792(3) 0.500000 0.0337(12) Uani 1 2 d S T P . .
N2 N 0.4381(3) 0.3735(3) 0.56675(18) 0.0385(9) Uani 1 1 d . . . . .
N3 N 0.5445(3) 0.4966(3) 0.61119(17) 0.0390(9) Uani 1 1 d . . . . .
H3 H 0.562803 0.554017 0.620830 0.047 Uiso 1 1 calc R U . . .
N4 N 0.3398(4) 0.2350(3) 0.42716(17) 0.0433(10) Uani 1 1 d . . . . .
C1 C 0.5484(4) 0.3416(3) 0.6055(2) 0.0379(11) Uani 1 1 d . . . . .
C2 C 0.5980(5) 0.2518(4) 0.6170(3) 0.0510(14) Uani 1 1 d . . . . .
H2 H 0.555109 0.199452 0.598684 0.061 Uiso 1 1 calc R U . . .
C3 C 0.7128(5) 0.2437(5) 0.6565(3) 0.0615(16) Uani 1 1 d . . . . .
H3A H 0.748505 0.184261 0.664545 0.074 Uiso 1 1 calc R U . . .
C4 C 0.7779(5) 0.3202(4) 0.6849(3) 0.0588(16) Uani 1 1 d . . . . .
H4 H 0.854762 0.310736 0.711964 0.071 Uiso 1 1 calc R U . . .
C5 C 0.7315(5) 0.4097(4) 0.6741(2) 0.0520(14) Uani 1 1 d . . . . .
H5 H 0.775104 0.461485 0.692668 0.062 Uiso 1 1 calc R U . . .
C6 C 0.6144(4) 0.4186(4) 0.6333(2) 0.0397(11) Uani 1 1 d . . . . .
C7 C 0.4409(4) 0.4655(3) 0.5712(2) 0.0329(10) Uani 1 1 d . . . . .
C8 C 0.3446(4) 0.5260(3) 0.5357(2) 0.0331(10) Uani 1 1 d . . . . .
C9 C 0.3480(4) 0.6232(3) 0.5363(2) 0.0409(12) Uani 1 1 d . . . . .
H9 H 0.414782 0.655196 0.560577 0.049 Uiso 1 1 calc R U . . .
C10 C 0.250000 0.6712(5) 0.500000 0.0481(19) Uani 1 2 d S T P . .
H10 H 0.249998 0.736374 0.500000 0.058 Uiso 1 2 calc R U P . .
C11 C 0.4101(6) 0.1568(4) 0.4464(3) 0.0571(15) Uani 1 1 d . . . . .
C12 C 0.4555(5) 0.1058(3) 0.3936(2) 0.0499(13) Uani 1 1 d . . . . .
C13 C 0.5262(6) 0.0227(4) 0.3943(3) 0.0699(18) Uani 1 1 d . . . . .
H13 H 0.554925 -0.007336 0.431216 0.084 Uiso 1 1 calc R U . . .
C14 C 0.5533(6) -0.0145(4) 0.3392(3) 0.0681(17) Uani 1 1 d . . . . .
H14 H 0.599480 -0.070690 0.338906 0.082 Uiso 1 1 calc R U . . .
C15 C 0.5129(5) 0.0302(4) 0.2853(3) 0.0537(14) Uani 1 1 d . . . . .
H15 H 0.533985 0.004471 0.248848 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4414(5) 0.1126(3) 0.2831(2) 0.0438(12) Uani 1 1 d . . . . .
H16 H 0.414009 0.142931 0.246143 0.053 Uiso 1 1 calc R U . . .
C17 C 0.4127(4) 0.1478(3) 0.3381(2) 0.0349(11) 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
Hg1 N1 2.420(5) . ?
Hg1 N2 2.437(3) 2_556 ?
Hg1 N2 2.437(3) . ?
Hg1 N4 2.215(4) . ?
Hg1 N4 2.215(4) 2_556 ?
S1 O2 1.424(3) . ?
S1 O3 1.443(3) . ?
S1 N4 1.623(4) . ?
S1 C17 1.761(5) . ?
O1 C11 1.212(6) . ?
N1 C8 1.340(5) . ?
N1 C8 1.340(5) 2_556 ?
N2 C1 1.397(6) . ?
N2 C7 1.317(5) . ?
N3 H3 0.8600 . ?
N3 C6 1.377(6) . ?
N3 C7 1.359(5) . ?
N4 C11 1.364(6) . ?
C1 C2 1.389(7) . ?
C1 C6 1.387(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(7) . ?
C3 H3A 0.9300 . ?
C3 C4 1.384(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.404(6) . ?
C7 C8 1.455(6) . ?
C8 C9 1.387(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.493(7) . ?
C12 C13 1.386(7) . ?
C12 C17 1.377(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.362(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(6) . ?

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
N1 Hg1 N2 68.02(9) . 2_556 ?
N1 Hg1 N2 68.02(9) . . ?
N2 Hg1 N2 136.04(18) 2_556 . ?
N4 Hg1 N1 118.69(11) . . ?
N4 Hg1 N1 118.69(10) 2_556 . ?
N4 Hg1 N2 104.34(14) 2_556 2_556 ?
N4 Hg1 N2 96.41(13) . 2_556 ?
N4 Hg1 N2 96.41(13) 2_556 . ?
N4 Hg1 N2 104.34(14) . . ?
N4 Hg1 N4 122.6(2) 2_556 . ?
O2 S1 O3 114.9(2) . . ?
O2 S1 N4 112.0(2) . . ?
O2 S1 C17 111.0(2) . . ?
O3 S1 N4 110.1(2) . . ?
O3 S1 C17 111.5(2) . . ?
N4 S1 C17 95.7(2) . . ?
C8 N1 Hg1 119.8(3) . . ?
C8 N1 Hg1 119.8(3) 2_556 . ?
C8 N1 C8 120.3(5) 2_556 . ?
C1 N2 Hg1 139.0(3) . . ?
C7 N2 Hg1 115.2(3) . . ?
C7 N2 C1 105.7(4) . . ?
C6 N3 H3 126.6 . . ?
C7 N3 H3 126.6 . . ?
C7 N3 C6 106.8(4) . . ?
S1 N4 Hg1 131.5(2) . . ?
C11 N4 Hg1 114.7(3) . . ?
C11 N4 S1 113.1(3) . . ?
C2 C1 N2 131.0(5) . . ?
C6 C1 N2 108.5(4) . . ?
C6 C1 C2 120.4(4) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 117.0(5) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3A 118.6 . . ?
C2 C3 C4 122.7(5) . . ?
C4 C3 H3A 118.6 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.3(5) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 121.9 . . ?
C4 C5 C6 116.2(5) . . ?
C6 C5 H5 121.9 . . ?
N3 C6 C1 106.6(4) . . ?
N3 C6 C5 131.2(5) . . ?
C1 C6 C5 122.3(5) . . ?
N2 C7 N3 112.4(4) . . ?
N2 C7 C8 123.0(4) . . ?
N3 C7 C8 124.6(4) . . ?
N1 C8 C7 113.8(4) . . ?
N1 C8 C9 121.2(4) . . ?
C9 C8 C7 125.0(4) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.5(4) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 C9 120.4(6) 2_556 . ?
C9 C10 H10 119.8 2_556 . ?
C9 C10 H10 119.8 . . ?
O1 C11 N4 123.6(5) . . ?
O1 C11 C12 125.2(5) . . ?
N4 C11 C12 111.1(4) . . ?
C13 C12 C11 128.3(5) . . ?
C17 C12 C11 112.4(4) . . ?
C17 C12 C13 119.2(5) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.7(5) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.9(5) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 121.6 . . ?
C17 C16 C15 116.8(5) . . ?
C17 C16 H16 121.6 . . ?
C12 C17 S1 107.6(4) . . ?
C16 C17 S1 129.7(4) . . ?
C16 C17 C12 122.7(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 O3 0.86 1.91 2.752(5) 164.7 5_666 ?

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
Hg1 N1 C8 C7 0.7(4) . . . . ?
Hg1 N1 C8 C9 179.4(3) . . . . ?
Hg1 N2 C1 C2 5.5(9) . . . . ?
Hg1 N2 C1 C6 -176.7(3) . . . . ?
Hg1 N2 C7 N3 177.1(3) . . . . ?
Hg1 N2 C7 C8 -4.2(6) . . . . ?
Hg1 N4 C11 O1 -8.1(8) . . . . ?
Hg1 N4 C11 C12 174.3(4) . . . . ?
S1 N4 C11 O1 -179.8(6) . . . . ?
S1 N4 C11 C12 2.6(6) . . . . ?
O1 C11 C12 C13 4.2(11) . . . . ?
O1 C11 C12 C17 -179.4(6) . . . . ?
O2 S1 N4 Hg1 -56.7(4) . . . . ?
O2 S1 N4 C11 113.3(4) . . . . ?
O2 S1 C17 C12 -115.3(4) . . . . ?
O2 S1 C17 C16 64.4(5) . . . . ?
O3 S1 N4 Hg1 72.5(3) . . . . ?
O3 S1 N4 C11 -117.5(4) . . . . ?
O3 S1 C17 C12 115.2(4) . . . . ?
O3 S1 C17 C16 -65.1(5) . . . . ?
N1 C8 C9 C10 1.2(6) . . . . ?
N2 C1 C2 C3 177.6(5) . . . . ?
N2 C1 C6 N3 -0.3(5) . . . . ?
N2 C1 C6 C5 -178.6(4) . . . . ?
N2 C7 C8 N1 2.5(6) . . . . ?
N2 C7 C8 C9 -176.2(5) . . . . ?
N3 C7 C8 N1 -179.0(4) . . . . ?
N3 C7 C8 C9 2.3(7) . . . . ?
N4 S1 C17 C12 0.9(4) . . . . ?
N4 S1 C17 C16 -179.4(5) . . . . ?
N4 C11 C12 C13 -178.3(6) . . . . ?
N4 C11 C12 C17 -1.9(7) . . . . ?
C1 N2 C7 N3 -1.2(5) . . . . ?
C1 N2 C7 C8 177.5(4) . . . . ?
C1 C2 C3 C4 0.7(8) . . . . ?
C2 C1 C6 N3 177.7(4) . . . . ?
C2 C1 C6 C5 -0.6(8) . . . . ?
C2 C3 C4 C5 -1.2(9) . . . . ?
C3 C4 C5 C6 0.7(9) . . . . ?
C4 C5 C6 N3 -177.7(5) . . . . ?
C4 C5 C6 C1 0.2(8) . . . . ?
C6 N3 C7 N2 1.0(5) . . . . ?
C6 N3 C7 C8 -177.7(4) . . . . ?
C6 C1 C2 C3 0.1(8) . . . . ?
C7 N2 C1 C2 -176.9(5) . . . . ?
C7 N2 C1 C6 0.9(5) . . . . ?
C7 N3 C6 C1 -0.4(5) . . . . ?
C7 N3 C6 C5 177.7(5) . . . . ?
C7 C8 C9 C10 179.8(3) . . . . ?
C8 N1 C8 C7 -179.3(4) 2_556 . . . ?
C8 N1 C8 C9 -0.6(3) 2_556 . . . ?
C8 C9 C10 C9 -0.6(3) . . . 2_556 ?
C11 C12 C13 C14 177.2(6) . . . . ?
C11 C12 C17 S1 0.4(6) . . . . ?
C11 C12 C17 C16 -179.3(5) . . . . ?
C12 C13 C14 C15 0.9(10) . . . . ?
C13 C12 C17 S1 177.1(5) . . . . ?
C13 C12 C17 C16 -2.6(8) . . . . ?
C13 C14 C15 C16 -1.5(10) . . . . ?
C14 C15 C16 C17 0.0(8) . . . . ?
C15 C16 C17 S1 -177.6(4) . . . . ?
C15 C16 C17 C12 2.1(7) . . . . ?
C17 S1 N4 Hg1 -172.1(3) . . . . ?
C17 S1 N4 C11 -2.1(4) . . . . ?
C17 C12 C13 C14 1.0(9) . . . . ?

_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 1.218
_oxdiff_exptl_absorpt_empirical_full_min 0.924
####################################################################### 
# 
# 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_Compound_I
_database_code_depnum_ccdc_archive 'CCDC 1999011'
loop_
_audit_author_name
_audit_author_address
'Muhittin Aygun'
;Dokuz Eylul University
Turkey
;
_audit_update_record             
;
2020-04-24 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_audit_creation_date             2020-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H26 N10 Zn, 2(C7 H4 N O3 S), 2(H2 O)'
_chemical_formula_sum            'C52 H38 N12 O8 S2 Zn'
_chemical_formula_weight         1088.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H38 N12 O8 S2 Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   10.1938(5)
_cell_length_b                   12.5434(9)
_cell_length_c                   19.5581(14)
_cell_angle_alpha                88.570(6)
_cell_angle_beta                 82.144(5)
_cell_angle_gamma                76.167(5)
_cell_volume                     2405.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2942
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.9840
_cell_measurement_theta_min      3.3140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 16 -11 0.0608
-14 -5 1 0.2198
14 5 -1 0.2198
-2 6 25 0.0919
-2 -7 -25 0.1131
-1 17 0 0.0492
0 -17 0 0.0444
0 -13 18 0.0791
4 -12 18 0.1002
10 8 21 0.2087
-1 -16 -11 0.0607

_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.117
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9187 15.5371 -10.9672 0.2323 0.9685 -0.0898
-14.1243 -4.8446 1.2295 0.0106 0.0451 0.9989
14.1243 4.8446 -1.2295 -0.0106 -0.0451 -0.9989
-1.5420 5.6578 24.8746 0.9393 -0.2252 0.2590
-2.0902 -7.3141 -25.2967 -0.9724 0.2332 -0.0055
-1.4584 16.6418 0.4106 0.6084 0.7933 0.0243
-0.0495 -17.1837 -0.2236 -0.6065 -0.7908 0.0828
-0.3917 -13.0127 18.0789 0.0768 -0.9727 0.2191
3.7878 -11.6447 17.9586 0.0785 -0.9941 -0.0744
9.9968 7.8708 20.5474 0.7727 -0.2734 -0.5729
-0.6520 -15.7516 -11.4587 -0.8781 -0.4771 0.0360

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13899
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         3.042
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1333
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  59.00   1.00    7.67    --   17.28 -99.00 120.00   67
  2  ω    -13.00  39.00   1.00    7.67    --   17.28  77.00-120.00   52
  3  ω    -90.00   7.00   1.00    7.67    --  -19.16 -37.00-120.00   97
  4  ω    -45.00  49.00   1.00    7.67    --  -19.16  37.00  60.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0101983000
_diffrn_orient_matrix_UB_12      0.0349427000
_diffrn_orient_matrix_UB_13      0.0291801000
_diffrn_orient_matrix_UB_21      -0.0209067000
_diffrn_orient_matrix_UB_22      0.0463516000
_diffrn_orient_matrix_UB_23      -0.0208919000
_diffrn_orient_matrix_UB_31      -0.0684755000
_diffrn_orient_matrix_UB_32      -0.0047179000
_diffrn_orient_matrix_UB_33      0.0072395000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6580
_reflns_number_total             9069
_reflns_odcompleteness_completeness 99.08
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         9069
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.1000
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N5(H5), N9(H9), N10(H10), C2(H2), C3(H3), C4(H4A), C5(H5A), C9(H9A),
 C10(H10A), C11(H11), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21),
 C22(H22), C23(H23), C24(H24), C28(H28), C29(H29), C30(H30), C34(H34), C35(H35),
  C36(H36), C37(H37), C41(H41), C42(H42), C43(H43), C44(H44), C48(H48),
 C49(H49), C50(H50), C51(H51)
;
_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 0.46275(3) 0.58674(3) 0.25496(2) 0.01774(10) Uani 1 1 d . . . . .
N1 N 0.2977(2) 0.5158(2) 0.22820(12) 0.0190(6) Uani 1 1 d . . . . .
N2 N 0.5276(2) 0.5230(2) 0.15222(12) 0.0183(6) Uani 1 1 d . . . . .
N3 N 0.6547(2) 0.6282(2) 0.22454(12) 0.0184(6) Uani 1 1 d . . . . .
N4 N 0.8311(2) 0.6248(2) 0.14341(12) 0.0222(6) Uani 1 1 d . . . . .
H4 H 0.884306 0.609436 0.105076 0.027 Uiso 1 1 calc R U . . .
N5 N 0.2341(2) 0.4077(2) 0.15673(12) 0.0212(6) Uani 1 1 d . . . . .
H5 H 0.235957 0.368721 0.120900 0.025 Uiso 1 1 calc R U . . .
N6 N 0.3485(2) 0.7551(2) 0.26062(12) 0.0192(6) Uani 1 1 d . . . . .
N7 N 0.3766(2) 0.6126(2) 0.36081(12) 0.0170(6) Uani 1 1 d . . . . .
N8 N 0.5445(2) 0.4341(2) 0.30681(12) 0.0175(6) Uani 1 1 d . . . . .
N9 N 0.5397(2) 0.3367(2) 0.40379(12) 0.0184(6) Uani 1 1 d . . . . .
H9 H 0.517463 0.320390 0.446077 0.022 Uiso 1 1 calc R U . . .
N10 N 0.2026(2) 0.8885(2) 0.32394(12) 0.0192(6) Uani 1 1 d . . . . .
H10 H 0.151261 0.922340 0.359198 0.023 Uiso 1 1 calc R U . . .
C1 C 0.1744(3) 0.4949(3) 0.25779(15) 0.0195(7) Uani 1 1 d . . . . .
C2 C 0.0965(3) 0.5278(3) 0.32089(16) 0.0254(8) Uani 1 1 d . . . . .
H2 H 0.122084 0.573738 0.350458 0.030 Uiso 1 1 calc R U . . .
C3 C -0.0194(3) 0.4903(3) 0.33827(17) 0.0327(9) Uani 1 1 d . . . . .
H3 H -0.072925 0.510644 0.380473 0.039 Uiso 1 1 calc R U . . .
C4 C -0.0580(3) 0.4223(3) 0.29366(17) 0.0358(9) Uani 1 1 d . . . . .
H4A H -0.136980 0.398050 0.307105 0.043 Uiso 1 1 calc R U . . .
C5 C 0.0161(3) 0.3897(3) 0.23045(17) 0.0294(8) Uani 1 1 d . . . . .
H5A H -0.010831 0.344636 0.200801 0.035 Uiso 1 1 calc R U . . .
C6 C 0.1333(3) 0.4277(3) 0.21339(15) 0.0216(7) Uani 1 1 d . . . . .
C7 C 0.3287(3) 0.4616(2) 0.16889(15) 0.0183(7) Uani 1 1 d . . . . .
C8 C 0.4593(3) 0.4590(3) 0.12548(15) 0.0203(7) Uani 1 1 d . . . . .
C9 C 0.5131(3) 0.3962(3) 0.06704(16) 0.0265(8) Uani 1 1 d . . . . .
H9A H 0.466000 0.350003 0.049953 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6401(3) 0.4043(3) 0.03453(16) 0.0280(8) Uani 1 1 d . . . . .
H10A H 0.678321 0.363914 -0.005565 0.034 Uiso 1 1 calc R U . . .
C11 C 0.7102(3) 0.4712(3) 0.06087(15) 0.0236(7) Uani 1 1 d . . . . .
H11 H 0.794647 0.477864 0.038803 0.028 Uiso 1 1 calc R U . . .
C12 C 0.6513(3) 0.5282(3) 0.12106(15) 0.0198(7) Uani 1 1 d . . . . .
C13 C 0.7129(3) 0.5942(2) 0.16236(15) 0.0176(7) Uani 1 1 d . . . . .
C14 C 0.8495(3) 0.6855(3) 0.19773(16) 0.0228(7) Uani 1 1 d . . . . .
C15 C 0.9508(3) 0.7383(3) 0.20672(17) 0.0303(8) Uani 1 1 d . . . . .
H15 H 1.025443 0.736201 0.173193 0.036 Uiso 1 1 calc R U . . .
C16 C 0.9345(3) 0.7937(3) 0.26789(19) 0.0378(9) Uani 1 1 d . . . . .
H16 H 0.998896 0.832002 0.275518 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8241(3) 0.7949(3) 0.31942(18) 0.0334(9) Uani 1 1 d . . . . .
H17 H 0.817699 0.832995 0.360380 0.040 Uiso 1 1 calc R U . . .
C18 C 0.7260(3) 0.7411(3) 0.31066(16) 0.0257(8) Uani 1 1 d . . . . .
H18 H 0.653365 0.741082 0.345067 0.031 Uiso 1 1 calc R U . . .
C19 C 0.7388(3) 0.6866(3) 0.24843(15) 0.0205(7) Uani 1 1 d . . . . .
C20 C 0.3134(3) 0.8455(3) 0.21938(16) 0.0216(7) Uani 1 1 d . . . . .
C21 C 0.3548(3) 0.8610(3) 0.14949(17) 0.0316(8) Uani 1 1 d . . . . .
H21 H 0.416065 0.805760 0.122820 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3013(3) 0.9610(3) 0.12175(18) 0.0362(9) Uani 1 1 d . . . . .
H22 H 0.326787 0.973520 0.075304 0.043 Uiso 1 1 calc R U . . .
C23 C 0.2089(3) 1.0451(3) 0.16191(18) 0.0353(9) Uani 1 1 d . . . . .
H23 H 0.175032 1.111897 0.141408 0.042 Uiso 1 1 calc R U . . .
C24 C 0.1677(3) 1.0309(3) 0.23048(17) 0.0279(8) Uani 1 1 d . . . . .
H24 H 0.106618 1.086548 0.256978 0.033 Uiso 1 1 calc R U . . .
C25 C 0.2210(3) 0.9300(3) 0.25852(15) 0.0197(7) Uani 1 1 d . . . . .
C26 C 0.2795(3) 0.7854(2) 0.32261(15) 0.0171(7) Uani 1 1 d . . . . .
C27 C 0.2902(3) 0.7076(2) 0.37953(15) 0.0170(7) Uani 1 1 d . . . . .
C28 C 0.2167(3) 0.7236(3) 0.44537(15) 0.0203(7) Uani 1 1 d . . . . .
H28 H 0.157406 0.790718 0.458502 0.024 Uiso 1 1 calc R U . . .
C29 C 0.2346(3) 0.6366(3) 0.49057(15) 0.0240(7) Uani 1 1 d . . . . .
H29 H 0.185955 0.644729 0.534716 0.029 Uiso 1 1 calc R U . . .
C30 C 0.3241(3) 0.5376(3) 0.47080(15) 0.0235(7) Uani 1 1 d . . . . .
H30 H 0.336708 0.478637 0.500928 0.028 Uiso 1 1 calc R U . . .
C31 C 0.3943(3) 0.5293(3) 0.40456(15) 0.0173(7) Uani 1 1 d . . . . .
C32 C 0.4913(3) 0.4320(2) 0.37261(15) 0.0169(7) Uani 1 1 d . . . . .
C33 C 0.6324(3) 0.2695(3) 0.35499(14) 0.0176(7) Uani 1 1 d . . . . .
C34 C 0.7144(3) 0.1657(3) 0.35962(16) 0.0220(7) Uani 1 1 d . . . . .
H34 H 0.712433 0.125929 0.400348 0.026 Uiso 1 1 calc R U . . .
C35 C 0.7994(3) 0.1242(3) 0.30064(16) 0.0261(8) Uani 1 1 d . . . . .
H35 H 0.856203 0.054183 0.301266 0.031 Uiso 1 1 calc R U . . .
C36 C 0.8023(3) 0.1853(3) 0.23957(16) 0.0248(8) Uani 1 1 d . . . . .
H36 H 0.862428 0.155058 0.201009 0.030 Uiso 1 1 calc R U . . .
C37 C 0.7194(3) 0.2880(3) 0.23493(15) 0.0199(7) Uani 1 1 d . . . . .
H37 H 0.720616 0.327109 0.193906 0.024 Uiso 1 1 calc R U . . .
C38 C 0.6328(3) 0.3317(2) 0.29459(15) 0.0171(7) Uani 1 1 d . . . . .
S1 S 0.82987(8) 0.80402(7) 0.54615(5) 0.0305(2) Uani 1 1 d . . . . .
O1 O 0.96529(19) 0.7957(2) 0.56376(12) 0.0370(6) Uani 1 1 d . . . . .
O2 O 0.8132(2) 0.7089(2) 0.51144(12) 0.0431(7) Uani 1 1 d . . . . .
O3 O 0.6263(2) 1.0779(2) 0.52024(13) 0.0451(7) Uani 1 1 d . . . . .
N11 N 0.7817(2) 0.9133(2) 0.50314(13) 0.0309(7) Uani 1 1 d . . . . .
C39 C 0.6759(3) 0.9859(3) 0.54023(18) 0.0305(8) Uani 1 1 d . . . . .
C40 C 0.6301(3) 0.9421(3) 0.60903(16) 0.0241(7) Uani 1 1 d . . . . .
C41 C 0.5287(3) 0.9931(3) 0.65982(18) 0.0343(9) Uani 1 1 d . . . . .
H41 H 0.475498 1.062971 0.653275 0.041 Uiso 1 1 calc R U . . .
C42 C 0.5079(3) 0.9373(4) 0.72095(18) 0.0405(10) Uani 1 1 d . . . . .
H42 H 0.440018 0.970392 0.755838 0.049 Uiso 1 1 calc R U . . .
C43 C 0.5863(3) 0.8337(4) 0.73084(18) 0.0427(10) Uani 1 1 d . . . . .
H43 H 0.570410 0.797988 0.772309 0.051 Uiso 1 1 calc R U . . .
C44 C 0.6889(3) 0.7814(3) 0.67989(18) 0.0373(9) Uani 1 1 d . . . . .
H44 H 0.741724 0.711246 0.685920 0.045 Uiso 1 1 calc R U . . .
C45 C 0.7079(3) 0.8392(3) 0.62009(16) 0.0256(8) Uani 1 1 d . . . . .
S2 S 0.93763(7) 0.72057(7) -0.02320(4) 0.02223(19) Uani 1 1 d . . . . .
O4 O 0.99829(19) 0.63008(18) 0.01924(11) 0.0300(5) Uani 1 1 d . . . . .
O5 O 1.02350(19) 0.73392(18) -0.08599(10) 0.0283(5) Uani 1 1 d . . . . .
O6 O 0.5674(2) 0.8096(2) -0.00580(12) 0.0429(7) Uani 1 1 d . . . . .
N12 N 0.7885(2) 0.7136(2) -0.03692(13) 0.0262(6) Uani 1 1 d . . . . .
C46 C 0.6895(3) 0.7971(3) -0.00445(16) 0.0272(8) Uani 1 1 d . . . . .
C47 C 0.7475(3) 0.8744(3) 0.03307(15) 0.0222(7) Uani 1 1 d . . . . .
C48 C 0.6794(3) 0.9686(3) 0.06920(16) 0.0301(8) Uani 1 1 d . . . . .
H48 H 0.584741 0.990956 0.074103 0.036 Uiso 1 1 calc R U . . .
C49 C 0.7549(3) 1.0291(3) 0.09797(18) 0.0403(10) Uani 1 1 d . . . . .
H49 H 0.710881 1.093678 0.121933 0.048 Uiso 1 1 calc R U . . .
C50 C 0.8960(3) 0.9943(3) 0.09143(18) 0.0430(11) Uani 1 1 d . . . . .
H50 H 0.945108 1.035748 0.111632 0.052 Uiso 1 1 calc R U . . .
C51 C 0.9650(3) 0.8996(3) 0.05559(17) 0.0329(9) Uani 1 1 d . . . . .
H51 H 1.059454 0.875784 0.051387 0.039 Uiso 1 1 calc R U . . .
C52 C 0.8872(3) 0.8422(3) 0.02639(15) 0.0221(7) Uani 1 1 d . . . . .
O1W O 0.9924(3) 0.9883(2) 0.41781(13) 0.0326(6) Uani 1 1 d . . . . .
H1WA H 0.934(3) 0.971(3) 0.435(2) 0.045(14) Uiso 1 1 d . . . . .
H1WB H 0.997(3) 1.052(3) 0.4319(18) 0.051(13) Uiso 1 1 d . . . . .
O2W O 0.4444(3) 0.2724(2) 0.53181(12) 0.0307(6) Uani 1 1 d . . . . .
H2WA H 0.492(4) 0.209(3) 0.5367(19) 0.052(13) Uiso 1 1 d . . . . .
H2WB H 0.364(4) 0.269(3) 0.525(2) 0.079(17) Uiso 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 N1 2.208(2) . ?
Zn1 N2 2.139(2) . ?
Zn1 N3 2.146(2) . ?
Zn1 N6 2.151(3) . ?
Zn1 N7 2.136(2) . ?
Zn1 N8 2.181(3) . ?
N1 C1 1.391(3) . ?
N1 C7 1.320(3) . ?
N2 C8 1.338(3) . ?
N2 C12 1.339(3) . ?
N3 C13 1.312(3) . ?
N3 C19 1.384(3) . ?
N4 H4 0.8600 . ?
N4 C13 1.352(3) . ?
N4 C14 1.381(3) . ?
N5 H5 0.8600 . ?
N5 C6 1.388(3) . ?
N5 C7 1.351(3) . ?
N6 C20 1.380(4) . ?
N6 C26 1.331(3) . ?
N7 C27 1.328(3) . ?
N7 C31 1.329(4) . ?
N8 C32 1.329(3) . ?
N8 C38 1.386(4) . ?
N9 H9 0.8600 . ?
N9 C32 1.345(4) . ?
N9 C33 1.388(3) . ?
N10 H10 0.8600 . ?
N10 C25 1.376(4) . ?
N10 C26 1.341(4) . ?
C1 C2 1.387(4) . ?
C1 C6 1.395(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(4) . ?
C4 H4A 0.9300 . ?
C4 C5 1.374(4) . ?
C5 H5A 0.9300 . ?
C5 C6 1.386(4) . ?
C7 C8 1.472(4) . ?
C8 C9 1.376(4) . ?
C9 H9A 0.9300 . ?
C9 C10 1.388(4) . ?
C10 H10A 0.9300 . ?
C10 C11 1.375(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(4) . ?
C12 C13 1.466(4) . ?
C14 C15 1.385(4) . ?
C14 C19 1.394(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.369(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.402(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.363(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(4) . ?
C20 C21 1.397(4) . ?
C20 C25 1.401(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.373(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.407(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(4) . ?
C26 C27 1.459(4) . ?
C27 C28 1.392(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(4) . ?
C31 C32 1.466(4) . ?
C33 C34 1.377(4) . ?
C33 C38 1.399(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.404(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.370(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.400(4) . ?
S1 O1 1.447(2) . ?
S1 O2 1.443(2) . ?
S1 N11 1.601(3) . ?
S1 C45 1.764(3) . ?
O3 C39 1.222(4) . ?
N11 C39 1.366(4) . ?
C39 C40 1.498(4) . ?
C40 C41 1.378(4) . ?
C40 C45 1.373(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.387(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.378(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.391(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.376(4) . ?
S2 O4 1.455(2) . ?
S2 O5 1.438(2) . ?
S2 N12 1.602(2) . ?
S2 C52 1.759(3) . ?
O6 C46 1.220(3) . ?
N12 C46 1.368(4) . ?
C46 C47 1.502(4) . ?
C47 C48 1.376(4) . ?
C47 C52 1.373(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.380(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.389(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.380(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.375(4) . ?
O1W H1WA 0.72(3) . ?
O1W H1WB 0.86(4) . ?
O2W H2WA 0.84(4) . ?
O2W H2WB 0.86(4) . ?

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
N2 Zn1 N1 74.01(8) . . ?
N2 Zn1 N3 75.16(8) . . ?
N2 Zn1 N6 114.40(9) . . ?
N2 Zn1 N8 95.91(9) . . ?
N3 Zn1 N1 149.08(9) . . ?
N3 Zn1 N6 93.85(9) . . ?
N3 Zn1 N8 96.31(9) . . ?
N6 Zn1 N1 96.67(9) . . ?
N6 Zn1 N8 149.59(9) . . ?
N7 Zn1 N1 93.66(8) . . ?
N7 Zn1 N2 164.78(9) . . ?
N7 Zn1 N3 117.16(8) . . ?
N7 Zn1 N6 75.24(9) . . ?
N7 Zn1 N8 74.61(9) . . ?
N8 Zn1 N1 89.12(9) . . ?
C1 N1 Zn1 140.36(19) . . ?
C7 N1 Zn1 113.54(17) . . ?
C7 N1 C1 105.3(2) . . ?
C8 N2 Zn1 120.05(18) . . ?
C8 N2 C12 119.6(2) . . ?
C12 N2 Zn1 118.85(18) . . ?
C13 N3 Zn1 114.19(17) . . ?
C13 N3 C19 105.6(2) . . ?
C19 N3 Zn1 140.11(18) . . ?
C13 N4 H4 126.8 . . ?
C13 N4 C14 106.5(2) . . ?
C14 N4 H4 126.8 . . ?
C6 N5 H5 126.7 . . ?
C7 N5 H5 126.7 . . ?
C7 N5 C6 106.5(2) . . ?
C20 N6 Zn1 141.1(2) . . ?
C26 N6 Zn1 113.8(2) . . ?
C26 N6 C20 105.0(3) . . ?
C27 N7 Zn1 118.9(2) . . ?
C27 N7 C31 120.6(2) . . ?
C31 N7 Zn1 119.75(19) . . ?
C32 N8 Zn1 113.53(19) . . ?
C32 N8 C38 104.6(2) . . ?
C38 N8 Zn1 141.78(19) . . ?
C32 N9 H9 126.4 . . ?
C32 N9 C33 107.2(2) . . ?
C33 N9 H9 126.4 . . ?
C25 N10 H10 126.3 . . ?
C26 N10 H10 126.3 . . ?
C26 N10 C25 107.4(2) . . ?
N1 C1 C6 109.1(2) . . ?
C2 C1 N1 130.5(3) . . ?
C2 C1 C6 120.4(2) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4A 118.8 . . ?
C5 C4 C3 122.5(3) . . ?
C5 C4 H4A 118.8 . . ?
C4 C5 H5A 121.9 . . ?
C4 C5 C6 116.2(3) . . ?
C6 C5 H5A 121.9 . . ?
N5 C6 C1 105.9(2) . . ?
C5 C6 N5 131.9(3) . . ?
C5 C6 C1 122.1(3) . . ?
N1 C7 N5 113.2(2) . . ?
N1 C7 C8 120.2(2) . . ?
N5 C7 C8 126.6(2) . . ?
N2 C8 C7 110.9(2) . . ?
N2 C8 C9 122.1(3) . . ?
C9 C8 C7 126.9(3) . . ?
C8 C9 H9A 121.2 . . ?
C8 C9 C10 117.6(3) . . ?
C10 C9 H9A 121.2 . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10A 119.6 . . ?
C10 C11 H11 121.1 . . ?
C10 C11 C12 117.9(3) . . ?
C12 C11 H11 121.1 . . ?
N2 C12 C11 122.0(3) . . ?
N2 C12 C13 110.5(2) . . ?
C11 C12 C13 127.4(2) . . ?
N3 C13 N4 113.1(2) . . ?
N3 C13 C12 120.7(2) . . ?
N4 C13 C12 126.2(3) . . ?
N4 C14 C15 131.9(3) . . ?
N4 C14 C19 105.9(2) . . ?
C15 C14 C19 122.2(3) . . ?
C14 C15 H15 122.0 . . ?
C16 C15 C14 116.0(3) . . ?
C16 C15 H15 122.0 . . ?
C15 C16 H16 118.8 . . ?
C15 C16 C17 122.3(3) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 121.3 . . ?
C17 C18 C19 117.3(3) . . ?
C19 C18 H18 121.3 . . ?
N3 C19 C14 108.9(2) . . ?
N3 C19 C18 130.2(3) . . ?
C18 C19 C14 120.8(3) . . ?
N6 C20 C21 130.3(3) . . ?
N6 C20 C25 109.4(3) . . ?
C21 C20 C25 120.3(3) . . ?
C20 C21 H21 121.3 . . ?
C22 C21 C20 117.4(3) . . ?
C22 C21 H21 121.3 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.6(3) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 121.5 . . ?
C23 C24 C25 116.9(3) . . ?
C25 C24 H24 121.5 . . ?
N10 C25 C20 105.5(3) . . ?
N10 C25 C24 132.3(3) . . ?
C24 C25 C20 122.2(3) . . ?
N6 C26 N10 112.8(3) . . ?
N6 C26 C27 119.9(3) . . ?
N10 C26 C27 127.2(3) . . ?
N7 C27 C26 111.7(2) . . ?
N7 C27 C28 121.4(3) . . ?
C28 C27 C26 126.8(3) . . ?
C27 C28 H28 121.1 . . ?
C29 C28 C27 117.9(3) . . ?
C29 C28 H28 121.1 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 121.1 . . ?
C29 C30 C31 117.7(3) . . ?
C31 C30 H30 121.1 . . ?
N7 C31 C30 121.8(3) . . ?
N7 C31 C32 111.4(2) . . ?
C30 C31 C32 126.8(3) . . ?
N8 C32 N9 113.2(3) . . ?
N8 C32 C31 120.0(3) . . ?
N9 C32 C31 126.7(3) . . ?
N9 C33 C38 105.0(3) . . ?
C34 C33 N9 131.6(3) . . ?
C34 C33 C38 123.3(3) . . ?
C33 C34 H34 121.9 . . ?
C35 C34 C33 116.3(3) . . ?
C35 C34 H34 121.9 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.4(3) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 118.9 . . ?
C37 C36 C35 122.1(3) . . ?
C37 C36 H36 118.9 . . ?
C36 C37 H37 121.4 . . ?
C36 C37 C38 117.2(3) . . ?
C38 C37 H37 121.4 . . ?
N8 C38 C33 109.9(2) . . ?
N8 C38 C37 130.3(3) . . ?
C33 C38 C37 119.7(3) . . ?
O1 S1 N11 110.58(14) . . ?
O1 S1 C45 110.01(14) . . ?
O2 S1 O1 114.86(14) . . ?
O2 S1 N11 111.08(15) . . ?
O2 S1 C45 111.40(14) . . ?
N11 S1 C45 97.61(15) . . ?
C39 N11 S1 111.1(2) . . ?
O3 C39 N11 123.6(3) . . ?
O3 C39 C40 123.5(3) . . ?
N11 C39 C40 112.9(3) . . ?
C41 C40 C39 128.6(3) . . ?
C45 C40 C39 111.6(3) . . ?
C45 C40 C41 119.8(3) . . ?
C40 C41 H41 120.9 . . ?
C40 C41 C42 118.2(4) . . ?
C42 C41 H41 120.9 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.1(3) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.2(4) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 121.8 . . ?
C45 C44 C43 116.4(4) . . ?
C45 C44 H44 121.8 . . ?
C40 C45 S1 106.8(2) . . ?
C40 C45 C44 123.3(3) . . ?
C44 C45 S1 129.9(3) . . ?
O4 S2 N12 111.46(14) . . ?
O4 S2 C52 109.42(14) . . ?
O5 S2 O4 113.88(13) . . ?
O5 S2 N12 112.20(13) . . ?
O5 S2 C52 111.50(14) . . ?
N12 S2 C52 97.17(13) . . ?
C46 N12 S2 111.6(2) . . ?
O6 C46 N12 124.7(3) . . ?
O6 C46 C47 122.8(3) . . ?
N12 C46 C47 112.4(2) . . ?
C48 C47 C46 128.5(3) . . ?
C52 C47 C46 111.3(3) . . ?
C52 C47 C48 120.2(3) . . ?
C47 C48 H48 120.8 . . ?
C47 C48 C49 118.4(3) . . ?
C49 C48 H48 120.8 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.6(3) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 119.3 . . ?
C51 C50 C49 121.4(3) . . ?
C51 C50 H50 119.3 . . ?
C50 C51 H51 121.6 . . ?
C52 C51 C50 116.7(3) . . ?
C52 C51 H51 121.6 . . ?
C47 C52 S2 107.4(2) . . ?
C47 C52 C51 122.7(3) . . ?
C51 C52 S2 129.8(2) . . ?
H1WA O1W H1WB 112(4) . . ?
H2WA O2W H2WB 110(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4 O4 0.86 1.96 2.779(3) 159.9 . yes
N5 H5 N12 0.86 2.04 2.890(3) 171.8 2_665 yes
N9 H9 O2W 0.86 1.88 2.734(3) 168.9 . yes
N10 H10 O1W 0.86 1.88 2.700(3) 159.7 1_455 yes
O1W H1WA N11 0.72(3) 2.15(4) 2.861(4) 170(4) . yes
O1W H1WB O1 0.86(4) 2.05(4) 2.883(4) 163(3) 2_776 yes
O2W H2WA O3 0.84(4) 1.87(4) 2.682(4) 162(4) 1_545 yes
O2W H2WB O2 0.86(4) 1.99(4) 2.822(3) 164(4) 2_666 yes

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 N1 C1 C2 9.5(6) . . . . ?
Zn1 N1 C1 C6 -169.0(2) . . . . ?
Zn1 N1 C7 N5 172.70(19) . . . . ?
Zn1 N1 C7 C8 -3.9(4) . . . . ?
Zn1 N2 C8 C7 11.8(3) . . . . ?
Zn1 N2 C8 C9 -164.8(3) . . . . ?
Zn1 N2 C12 C11 167.5(2) . . . . ?
Zn1 N2 C12 C13 -8.4(3) . . . . ?
Zn1 N3 C13 N4 177.68(19) . . . . ?
Zn1 N3 C13 C12 -3.4(4) . . . . ?
Zn1 N3 C19 C14 -175.7(2) . . . . ?
Zn1 N3 C19 C18 3.8(6) . . . . ?
Zn1 N6 C20 C21 -5.2(5) . . . . ?
Zn1 N6 C20 C25 174.4(2) . . . . ?
Zn1 N6 C26 N10 -176.23(16) . . . . ?
Zn1 N6 C26 C27 2.2(3) . . . . ?
Zn1 N7 C27 C26 -5.9(3) . . . . ?
Zn1 N7 C27 C28 171.02(18) . . . . ?
Zn1 N7 C31 C30 -170.13(19) . . . . ?
Zn1 N7 C31 C32 8.2(3) . . . . ?
Zn1 N8 C32 N9 178.50(17) . . . . ?
Zn1 N8 C32 C31 -3.8(3) . . . . ?
Zn1 N8 C38 C33 -177.7(2) . . . . ?
Zn1 N8 C38 C37 5.1(5) . . . . ?
N1 C1 C2 C3 -177.0(3) . . . . ?
N1 C1 C6 N5 0.4(3) . . . . ?
N1 C1 C6 C5 177.5(3) . . . . ?
N1 C7 C8 N2 -4.8(4) . . . . ?
N1 C7 C8 C9 171.7(3) . . . . ?
N2 C8 C9 C10 -2.4(5) . . . . ?
N2 C12 C13 N3 7.8(4) . . . . ?
N2 C12 C13 N4 -173.4(3) . . . . ?
N4 C14 C15 C16 178.7(3) . . . . ?
N4 C14 C19 N3 -0.5(4) . . . . ?
N4 C14 C19 C18 179.9(3) . . . . ?
N5 C7 C8 N2 179.1(3) . . . . ?
N5 C7 C8 C9 -4.4(5) . . . . ?
N6 C20 C21 C22 179.5(3) . . . . ?
N6 C20 C25 N10 0.5(3) . . . . ?
N6 C20 C25 C24 -179.8(2) . . . . ?
N6 C26 C27 N7 2.3(3) . . . . ?
N6 C26 C27 C28 -174.4(2) . . . . ?
N7 C27 C28 C29 -1.1(4) . . . . ?
N7 C31 C32 N8 -2.6(3) . . . . ?
N7 C31 C32 N9 174.7(2) . . . . ?
N9 C33 C34 C35 -177.6(3) . . . . ?
N9 C33 C38 N8 0.9(3) . . . . ?
N9 C33 C38 C37 178.4(2) . . . . ?
N10 C26 C27 N7 -179.5(2) . . . . ?
N10 C26 C27 C28 3.8(4) . . . . ?
C1 N1 C7 N5 0.8(3) . . . . ?
C1 N1 C7 C8 -175.7(3) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C2 C1 C6 N5 -178.3(3) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 N5 176.5(4) . . . . ?
C4 C5 C6 C1 0.2(5) . . . . ?
C6 N5 C7 N1 -0.6(4) . . . . ?
C6 N5 C7 C8 175.7(3) . . . . ?
C6 C1 C2 C3 1.3(5) . . . . ?
C7 N1 C1 C2 177.7(3) . . . . ?
C7 N1 C1 C6 -0.7(3) . . . . ?
C7 N5 C6 C1 0.1(3) . . . . ?
C7 N5 C6 C5 -176.6(3) . . . . ?
C7 C8 C9 C10 -178.5(3) . . . . ?
C8 N2 C12 C11 1.5(5) . . . . ?
C8 N2 C12 C13 -174.5(3) . . . . ?
C8 C9 C10 C11 1.2(5) . . . . ?
C9 C10 C11 C12 1.1(5) . . . . ?
C10 C11 C12 N2 -2.6(5) . . . . ?
C10 C11 C12 C13 172.7(3) . . . . ?
C11 C12 C13 N3 -168.0(3) . . . . ?
C11 C12 C13 N4 10.8(5) . . . . ?
C12 N2 C8 C7 177.7(3) . . . . ?
C12 N2 C8 C9 1.1(5) . . . . ?
C13 N3 C19 C14 -0.1(3) . . . . ?
C13 N3 C19 C18 179.4(3) . . . . ?
C13 N4 C14 C15 -179.0(3) . . . . ?
C13 N4 C14 C19 1.0(3) . . . . ?
C14 N4 C13 N3 -1.1(3) . . . . ?
C14 N4 C13 C12 180.0(3) . . . . ?
C14 C15 C16 C17 1.7(5) . . . . ?
C15 C14 C19 N3 179.5(3) . . . . ?
C15 C14 C19 C18 -0.1(5) . . . . ?
C15 C16 C17 C18 -0.7(6) . . . . ?
C16 C17 C18 C19 -0.8(5) . . . . ?
C17 C18 C19 N3 -178.3(3) . . . . ?
C17 C18 C19 C14 1.2(5) . . . . ?
C19 N3 C13 N4 0.8(3) . . . . ?
C19 N3 C13 C12 179.7(3) . . . . ?
C19 C14 C15 C16 -1.3(5) . . . . ?
C20 N6 C26 N10 0.2(3) . . . . ?
C20 N6 C26 C27 178.6(2) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C21 C20 C25 N10 -179.9(2) . . . . ?
C21 C20 C25 C24 -0.2(4) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C23 C24 C25 N10 179.9(3) . . . . ?
C23 C24 C25 C20 0.2(4) . . . . ?
C25 N10 C26 N6 0.1(3) . . . . ?
C25 N10 C26 C27 -178.2(2) . . . . ?
C25 C20 C21 C22 0.0(4) . . . . ?
C26 N6 C20 C21 -180.0(3) . . . . ?
C26 N6 C20 C25 -0.4(3) . . . . ?
C26 N10 C25 C20 -0.3(3) . . . . ?
C26 N10 C25 C24 180.0(3) . . . . ?
C26 C27 C28 C29 175.4(3) . . . . ?
C27 N7 C31 C30 0.2(4) . . . . ?
C27 N7 C31 C32 178.6(2) . . . . ?
C27 C28 C29 C30 0.7(4) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C29 C30 C31 N7 -0.5(4) . . . . ?
C29 C30 C31 C32 -178.6(3) . . . . ?
C30 C31 C32 N8 175.6(2) . . . . ?
C30 C31 C32 N9 -7.0(4) . . . . ?
C31 N7 C27 C26 -176.3(2) . . . . ?
C31 N7 C27 C28 0.6(4) . . . . ?
C32 N8 C38 C33 -1.0(3) . . . . ?
C32 N8 C38 C37 -178.2(3) . . . . ?
C32 N9 C33 C34 177.4(3) . . . . ?
C32 N9 C33 C38 -0.5(3) . . . . ?
C33 N9 C32 N8 -0.2(3) . . . . ?
C33 N9 C32 C31 -177.7(2) . . . . ?
C33 C34 C35 C36 0.5(4) . . . . ?
C34 C33 C38 N8 -177.2(2) . . . . ?
C34 C33 C38 C37 0.3(4) . . . . ?
C34 C35 C36 C37 -1.3(4) . . . . ?
C35 C36 C37 C38 1.5(4) . . . . ?
C36 C37 C38 N8 175.9(3) . . . . ?
C36 C37 C38 C33 -1.0(4) . . . . ?
C38 N8 C32 N9 0.7(3) . . . . ?
C38 N8 C32 C31 178.4(2) . . . . ?
C38 C33 C34 C35 0.0(4) . . . . ?
S1 N11 C39 O3 175.7(3) . . . . ?
S1 N11 C39 C40 -2.5(3) . . . . ?
O1 S1 N11 C39 -112.6(2) . . . . ?
O1 S1 C45 C40 114.0(2) . . . . ?
O1 S1 C45 C44 -64.6(3) . . . . ?
O2 S1 N11 C39 118.6(2) . . . . ?
O2 S1 C45 C40 -117.4(2) . . . . ?
O2 S1 C45 C44 64.0(3) . . . . ?
O3 C39 C40 C41 0.7(5) . . . . ?
O3 C39 C40 C45 -176.6(3) . . . . ?
N11 S1 C45 C40 -1.2(2) . . . . ?
N11 S1 C45 C44 -179.8(3) . . . . ?
N11 C39 C40 C41 178.9(3) . . . . ?
N11 C39 C40 C45 1.6(4) . . . . ?
C39 C40 C41 C42 -177.5(3) . . . . ?
C39 C40 C45 S1 -0.1(3) . . . . ?
C39 C40 C45 C44 178.6(3) . . . . ?
C40 C41 C42 C43 -0.1(5) . . . . ?
C41 C40 C45 S1 -177.6(2) . . . . ?
C41 C40 C45 C44 1.1(5) . . . . ?
C41 C42 C43 C44 0.0(5) . . . . ?
C42 C43 C44 C45 0.6(5) . . . . ?
C43 C44 C45 S1 177.2(2) . . . . ?
C43 C44 C45 C40 -1.2(4) . . . . ?
C45 S1 N11 C39 2.2(2) . . . . ?
C45 C40 C41 C42 -0.4(4) . . . . ?
S2 N12 C46 O6 -178.9(3) . . . . ?
S2 N12 C46 C47 1.9(4) . . . . ?
O4 S2 N12 C46 112.0(2) . . . . ?
O4 S2 C52 C47 -114.0(2) . . . . ?
O4 S2 C52 C51 65.5(3) . . . . ?
O5 S2 N12 C46 -118.9(2) . . . . ?
O5 S2 C52 C47 119.1(2) . . . . ?
O5 S2 C52 C51 -61.4(3) . . . . ?
O6 C46 C47 C48 -1.5(6) . . . . ?
O6 C46 C47 C52 -179.8(3) . . . . ?
N12 S2 C52 C47 1.8(3) . . . . ?
N12 S2 C52 C51 -178.7(3) . . . . ?
N12 C46 C47 C48 177.8(3) . . . . ?
N12 C46 C47 C52 -0.6(4) . . . . ?
C46 C47 C48 C49 -178.0(3) . . . . ?
C46 C47 C52 S2 -0.9(3) . . . . ?
C46 C47 C52 C51 179.6(3) . . . . ?
C47 C48 C49 C50 -1.1(5) . . . . ?
C48 C47 C52 S2 -179.4(3) . . . . ?
C48 C47 C52 C51 1.1(5) . . . . ?
C48 C49 C50 C51 0.7(6) . . . . ?
C49 C50 C51 C52 0.5(6) . . . . ?
C50 C51 C52 S2 179.2(3) . . . . ?
C50 C51 C52 C47 -1.4(5) . . . . ?
C52 S2 N12 C46 -2.2(3) . . . . ?
C52 C47 C48 C49 0.2(5) . . . . ?

_olex2_date_sample_data_collection 2020-04-09
_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 1.100
_oxdiff_exptl_absorpt_empirical_full_min 0.870
# start Validation Reply Form
_vrf_PLAT910_veysel_zn_2         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 16 Note
RESPONSE: 
This error may be caused by the small distance between the detector 
and the sample during experiment. There are only 16 missing low 
angle reflections in the FCF file. Data completeness for this structure
 is 99.1%, which is enough for a good quality refinement of data.
;
