# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2007963'
loop_
_audit_author_name
_audit_author_address
'Jia-Ming Li'
;Beibu Gulf University
China
;
_audit_update_record             
;
2020-06-04 deposited with the CCDC.	2020-07-17 downloaded from the CCDC.
;
_audit_creation_date             2019-12-22
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H14 N4 O6 S Zn, H2 O'
_chemical_formula_sum            'C19 H16 N4 O7 S Zn'
_chemical_formula_weight         509.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.1989(6)
_cell_length_b                   18.1118(11)
_cell_length_c                   12.3062(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.226(7)
_cell_angle_gamma                90
_cell_volume                     1958.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3191
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      30.1250
_cell_measurement_theta_min      2.6190
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.719
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6450
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.094
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_min         2.249
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 117.00   1.00   13.00    --   30.00  54.00 -30.00  182
  2  ω     85.00 112.00   1.00   13.00    --   30.00  54.00-150.00   27
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0286643000
_diffrn_orient_matrix_UB_12      -0.0357801000
_diffrn_orient_matrix_UB_13      -0.0180825000
_diffrn_orient_matrix_UB_21      0.0464226000
_diffrn_orient_matrix_UB_22      -0.0149201000
_diffrn_orient_matrix_UB_23      0.0519617000
_diffrn_orient_matrix_UB_31      -0.0595540000
_diffrn_orient_matrix_UB_32      0.0054969000
_diffrn_orient_matrix_UB_33      0.0248286000
_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              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2972
_reflns_number_total             3472
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_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         0.266
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.063
_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)+(0.0350P)²+0.7079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0832
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C17(H17), C9(H9), C8(H8), C5(H5), C18(H18), C15(H15), C19(H19),
 C10(H10), C16(H16), C13(H13), C4(H4), C12(H12)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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
Zn1 Zn -0.14545(3) 0.61267(2) -0.02727(2) 0.02501(11) Uani 1 1 d . . . . .
S1 S 0.62377(7) 0.72421(4) 0.02184(5) 0.02801(16) Uani 1 1 d . . . . .
O1 O 0.0587(2) 0.63427(11) -0.03866(15) 0.0327(4) Uani 1 1 d . . . . .
O4 O 0.7446(2) 0.70745(10) -0.03171(16) 0.0349(4) Uani 1 1 d . . . . .
N3 N 0.5127(2) 0.52084(12) 0.71114(16) 0.0254(5) Uani 1 1 d . . . . .
O2 O -0.0800(2) 0.66478(12) -0.21266(17) 0.0451(5) Uani 1 1 d . . . . .
N4 N 0.7048(2) 0.55008(12) 0.85924(17) 0.0283(5) Uani 1 1 d . . . . .
N2 N 0.0431(2) 0.53383(12) 0.29814(16) 0.0258(5) Uani 1 1 d . . . . .
O6 O 0.6116(2) 0.66779(12) 0.10092(17) 0.0449(5) Uani 1 1 d . . . . .
O5 O 0.6412(2) 0.79795(12) 0.06638(19) 0.0495(6) Uani 1 1 d . . . . .
N1 N -0.0934(2) 0.56394(12) 0.12589(17) 0.0280(5) Uani 1 1 d . . . . .
O3 O 0.0426(2) 0.73249(15) -0.34695(17) 0.0535(6) Uani 1 1 d . . . . .
H3 H -0.025042 0.710883 -0.328783 0.080 Uiso 1 1 calc R U . . .
C14 C 0.3964(3) 0.52509(14) 0.6036(2) 0.0257(5) Uani 1 1 d . . . . .
C7 C 0.3232(3) 0.69141(14) -0.0746(2) 0.0246(5) Uani 1 1 d . . . . .
H7 H 0.330185 0.668507 -0.005570 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4521(3) 0.72254(14) -0.0913(2) 0.0263(5) Uani 1 1 d . . . . .
C17 C 0.6182(3) 0.57262(15) 0.7587(2) 0.0276(6) Uani 1 1 d . . . . .
H17 H 0.628365 0.617678 0.725466 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1656(3) 0.53152(15) 0.4024(2) 0.0264(6) Uani 1 1 d . . . . .
C2 C 0.1836(3) 0.69345(14) -0.1581(2) 0.0258(5) Uani 1 1 d . . . . .
C9 C -0.1736(3) 0.51392(16) 0.1695(2) 0.0315(6) Uani 1 1 d . . . . .
H9 H -0.270431 0.496309 0.131796 0.038 Uiso 1 1 calc R U . . .
C8 C 0.0363(3) 0.57498(15) 0.2065(2) 0.0279(6) Uani 1 1 d . . . . .
H8 H 0.112513 0.607019 0.200441 0.033 Uiso 1 1 calc R U . . .
C1 C 0.0442(3) 0.66208(14) -0.1363(2) 0.0290(6) Uani 1 1 d . . . . .
C5 C 0.4422(3) 0.75608(17) -0.1954(2) 0.0373(7) Uani 1 1 d . . . . .
H5 H 0.528136 0.776866 -0.208224 0.045 Uiso 1 1 calc R U . . .
C18 C 0.5335(3) 0.46248(15) 0.7859(2) 0.0333(6) Uani 1 1 d . . . . .
H18 H 0.477052 0.419071 0.776282 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3348(3) 0.46078(15) 0.5499(2) 0.0333(6) Uani 1 1 d . . . . .
H15 H 0.371663 0.415371 0.581561 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6519(3) 0.48107(15) 0.8757(2) 0.0346(6) Uani 1 1 d . . . . .
H19 H 0.692237 0.451665 0.939453 0.042 Uiso 1 1 calc R U . . .
C10 C -0.0906(3) 0.49437(16) 0.2750(2) 0.0309(6) Uani 1 1 d . . . . .
H10 H -0.118030 0.460905 0.322864 0.037 Uiso 1 1 calc R U . . .
C3 C 0.1737(3) 0.72739(16) -0.2620(2) 0.0337(6) Uani 1 1 d . . . . .
C16 C 0.2179(3) 0.46372(15) 0.4486(2) 0.0325(6) Uani 1 1 d . . . . .
H16 H 0.175252 0.420457 0.412173 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3452(3) 0.59312(15) 0.5563(2) 0.0366(7) Uani 1 1 d . . . . .
H13 H 0.388367 0.636398 0.592408 0.044 Uiso 1 1 calc R U . . .
C4 C 0.3042(3) 0.75816(17) -0.2791(2) 0.0411(7) Uani 1 1 d . . . . .
H4 H 0.298004 0.780515 -0.348375 0.049 Uiso 1 1 calc R U . . .
C12 C 0.2290(3) 0.59599(16) 0.4546(2) 0.0384(7) Uani 1 1 d . . . . .
H12 H 0.194012 0.641330 0.421715 0.046 Uiso 1 1 calc R U . . .
O7 O 0.8502(5) 0.83197(17) -0.1535(3) 0.1199(14) Uani 1 1 d . . . . .
H7A H 0.820061 0.798483 -0.116821 0.180 Uiso 1 1 d R U . . .
H7B H 0.811291 0.820273 -0.222981 0.180 Uiso 1 1 d 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 O1 1.9635(18) . ?
Zn1 O4 1.9852(19) 1_455 ?
Zn1 N4 1.998(2) 1_454 ?
Zn1 N1 2.007(2) . ?
S1 O4 1.4815(19) . ?
S1 O6 1.438(2) . ?
S1 O5 1.435(2) . ?
S1 C6 1.769(3) . ?
O1 C1 1.273(3) . ?
N3 C14 1.437(3) . ?
N3 C17 1.352(3) . ?
N3 C18 1.377(3) . ?
O2 C1 1.247(3) . ?
N4 C17 1.322(3) . ?
N4 C19 1.378(3) . ?
N2 C11 1.436(3) . ?
N2 C8 1.337(3) . ?
N2 C10 1.377(3) . ?
N1 C9 1.374(3) . ?
N1 C8 1.322(3) . ?
O3 H3 0.8200 . ?
O3 C3 1.345(3) . ?
C14 C15 1.375(4) . ?
C14 C13 1.384(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.383(3) . ?
C7 C2 1.387(3) . ?
C6 C5 1.397(4) . ?
C17 H17 0.9300 . ?
C11 C16 1.379(4) . ?
C11 C12 1.376(4) . ?
C2 C1 1.497(3) . ?
C2 C3 1.397(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.345(4) . ?
C8 H8 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.378(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.345(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(4) . ?
C19 H19 0.9300 . ?
C10 H10 0.9300 . ?
C3 C4 1.395(4) . ?
C16 H16 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.385(4) . ?
C4 H4 0.9300 . ?
C12 H12 0.9300 . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O4 108.43(8) . 1_455 ?
O1 Zn1 N4 122.61(8) . 1_454 ?
O1 Zn1 N1 100.80(8) . . ?
O4 Zn1 N4 103.37(8) 1_455 1_454 ?
O4 Zn1 N1 112.60(8) 1_455 . ?
N4 Zn1 N1 109.29(9) 1_454 . ?
O4 S1 C6 104.99(11) . . ?
O6 S1 O4 111.97(12) . . ?
O6 S1 C6 106.88(12) . . ?
O5 S1 O4 110.32(13) . . ?
O5 S1 O6 115.16(14) . . ?
O5 S1 C6 106.81(12) . . ?
C1 O1 Zn1 108.15(16) . . ?
S1 O4 Zn1 127.46(12) . 1_655 ?
C17 N3 C14 127.2(2) . . ?
C17 N3 C18 107.7(2) . . ?
C18 N3 C14 125.1(2) . . ?
C17 N4 Zn1 125.35(18) . 1_656 ?
C17 N4 C19 106.0(2) . . ?
C19 N4 Zn1 127.76(17) . 1_656 ?
C8 N2 C11 126.7(2) . . ?
C8 N2 C10 107.4(2) . . ?
C10 N2 C11 125.9(2) . . ?
C9 N1 Zn1 130.56(17) . . ?
C8 N1 Zn1 123.38(18) . . ?
C8 N1 C9 106.0(2) . . ?
C3 O3 H3 109.5 . . ?
C15 C14 N3 119.0(2) . . ?
C15 C14 C13 120.8(2) . . ?
C13 C14 N3 120.2(2) . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C2 121.7(2) . . ?
C2 C7 H7 119.1 . . ?
C7 C6 S1 119.67(19) . . ?
C7 C6 C5 119.2(2) . . ?
C5 C6 S1 121.0(2) . . ?
N3 C17 H17 124.8 . . ?
N4 C17 N3 110.3(2) . . ?
N4 C17 H17 124.8 . . ?
C16 C11 N2 118.7(2) . . ?
C12 C11 N2 120.3(2) . . ?
C12 C11 C16 121.0(2) . . ?
C7 C2 C1 120.7(2) . . ?
C7 C2 C3 119.0(2) . . ?
C3 C2 C1 120.2(2) . . ?
N1 C9 H9 125.3 . . ?
C10 C9 N1 109.5(2) . . ?
C10 C9 H9 125.3 . . ?
N2 C8 H8 124.6 . . ?
N1 C8 N2 110.8(2) . . ?
N1 C8 H8 124.6 . . ?
O1 C1 C2 117.6(2) . . ?
O2 C1 O1 122.9(2) . . ?
O2 C1 C2 119.5(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.2 . . ?
N3 C18 H18 127.0 . . ?
C19 C18 N3 106.0(2) . . ?
C19 C18 H18 127.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(2) . . ?
C16 C15 H15 120.0 . . ?
N4 C19 H19 125.0 . . ?
C18 C19 N4 110.0(2) . . ?
C18 C19 H19 125.0 . . ?
N2 C10 H10 126.9 . . ?
C9 C10 N2 106.2(2) . . ?
C9 C10 H10 126.9 . . ?
O3 C3 C2 122.8(2) . . ?
O3 C3 C4 118.0(2) . . ?
C4 C3 C2 119.2(2) . . ?
C11 C16 C15 119.2(2) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C12 119.2(3) . . ?
C12 C13 H13 120.4 . . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
H7A O7 H7B 104.5 . . ?

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 O1 C1 O2 -8.2(3) . . . . ?
Zn1 O1 C1 C2 171.06(18) . . . . ?
Zn1 N4 C17 N3 -169.89(17) 1_656 . . . ?
Zn1 N4 C19 C18 169.2(2) 1_656 . . . ?
Zn1 N1 C9 C10 177.62(19) . . . . ?
Zn1 N1 C8 N2 -177.94(16) . . . . ?
S1 C6 C5 C4 -175.6(2) . . . . ?
O4 S1 C6 C7 140.1(2) . . . . ?
O4 S1 C6 C5 -43.7(3) . . . . ?
N3 C14 C15 C16 177.2(2) . . . . ?
N3 C14 C13 C12 -177.6(3) . . . . ?
N3 C18 C19 N4 0.6(3) . . . . ?
N2 C11 C16 C15 -179.2(2) . . . . ?
N2 C11 C12 C13 178.8(3) . . . . ?
O6 S1 O4 Zn1 12.15(19) . . . 1_655 ?
O6 S1 C6 C7 21.0(2) . . . . ?
O6 S1 C6 C5 -162.8(2) . . . . ?
O5 S1 O4 Zn1 141.82(14) . . . 1_655 ?
O5 S1 C6 C7 -102.7(2) . . . . ?
O5 S1 C6 C5 73.5(3) . . . . ?
N1 C9 C10 N2 0.8(3) . . . . ?
O3 C3 C4 C5 179.0(3) . . . . ?
C14 N3 C17 N4 178.9(2) . . . . ?
C14 N3 C18 C19 -179.2(2) . . . . ?
C14 C15 C16 C11 0.5(4) . . . . ?
C14 C13 C12 C11 0.4(5) . . . . ?
C7 C6 C5 C4 0.6(4) . . . . ?
C7 C2 C1 O1 0.5(4) . . . . ?
C7 C2 C1 O2 179.8(3) . . . . ?
C7 C2 C3 O3 -179.2(3) . . . . ?
C7 C2 C3 C4 0.1(4) . . . . ?
C6 S1 O4 Zn1 -103.45(15) . . . 1_655 ?
C6 C7 C2 C1 -177.5(2) . . . . ?
C6 C7 C2 C3 0.5(4) . . . . ?
C6 C5 C4 C3 0.0(5) . . . . ?
C17 N3 C14 C15 157.3(3) . . . . ?
C17 N3 C14 C13 -24.1(4) . . . . ?
C17 N3 C18 C19 -0.5(3) . . . . ?
C17 N4 C19 C18 -0.5(3) . . . . ?
C11 N2 C8 N1 -179.6(2) . . . . ?
C11 N2 C10 C9 178.9(2) . . . . ?
C2 C7 C6 S1 175.4(2) . . . . ?
C2 C7 C6 C5 -0.9(4) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C9 N1 C8 N2 0.9(3) . . . . ?
C8 N2 C11 C16 -133.1(3) . . . . ?
C8 N2 C11 C12 46.9(4) . . . . ?
C8 N2 C10 C9 -0.3(3) . . . . ?
C8 N1 C9 C10 -1.1(3) . . . . ?
C1 C2 C3 O3 -1.3(4) . . . . ?
C1 C2 C3 C4 178.1(3) . . . . ?
C18 N3 C14 C15 -24.3(4) . . . . ?
C18 N3 C14 C13 154.4(3) . . . . ?
C18 N3 C17 N4 0.2(3) . . . . ?
C15 C14 C13 C12 1.0(4) . . . . ?
C19 N4 C17 N3 0.1(3) . . . . ?
C10 N2 C11 C16 47.8(4) . . . . ?
C10 N2 C11 C12 -132.2(3) . . . . ?
C10 N2 C8 N1 -0.4(3) . . . . ?
C3 C2 C1 O1 -177.4(2) . . . . ?
C3 C2 C1 O2 1.8(4) . . . . ?
C16 C11 C12 C13 -1.3(5) . . . . ?
C13 C14 C15 C16 -1.4(4) . . . . ?
C12 C11 C16 C15 0.8(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
O3 H3 O2 0.82 1.85 2.574(3) 146.2 . yes
O7 H7A O4 0.85 2.18 3.026(3) 175.5 . yes
O7 H7B O6 0.85 2.41 3.168(4) 149.6 4_575 yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.183
_oxdiff_exptl_absorpt_empirical_full_min 0.863
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2007964'
loop_
_audit_author_name
_audit_author_address
'Jia-Ming Li'
;Beibu Gulf University
China
;
_audit_update_record             
;
2020-06-04 deposited with the CCDC.	2020-07-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT260_2                   
;
PROBLEM: Large Average Ueq of Residue Including       O15      0.379 Check
RESPONSE: Large average Ueq of residue may be related to O15 disordered.
;
_vrf_PLAT420_2                   
;
PROBLEM: D-H Without Acceptor       O15      --H15A     .     Please Check
RESPONSE:  D-H without acceptor O15--H15A may  be related to O15 disordered.
;
_vrf_PLAT420_2_2                 
;
PROBLEM: D-H Without Acceptor       O17      --H17B     .     Please Check
RESPONSE:  D-H without acceptor O17--H17B may  be related to O17 disordered.
;
_vrf_PLAT260_2_2                 
;
PROBLEM: Large Average Ueq of Residue Including       O14      0.128 Check
RESPONSE: Large average Ueq of residue may be related to O14 disordered.
;
_vrf_PLAT260_2_3                 
;
PROBLEM: Large Average Ueq of Residue Including       O16      0.163 Check
RESPONSE: Large average Ueq of residue may be related to O16 disordered.
;
_vrf_PLAT260_2_4                 
;
PROBLEM: Large Average Ueq of Residue Including       O17      0.174 Check
RESPONSE: Large average Ueq of residue may be related to O17 disordered.
;
# Added during the CSD deposition process: Thursday 04 June 2020 11:03 AM
# end Validation Reply Form

_audit_creation_date             2020-06-04
_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         'C50 H36 N12 O12 S2 Zn3, 3(H2 O), H2 O0.5'
_chemical_formula_sum            'C50 H44 N12 O15.50 S2 Zn3'
_chemical_formula_weight         1321.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6892(9)
_cell_length_b                   18.5404(13)
_cell_length_c                   22.1736(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.7550(10)
_cell_angle_gamma                90
_cell_volume                     5205.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7761
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.17
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.700
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43409
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.356
_diffrn_reflns_theta_min         1.433
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           45.0
_diffrn_source_power             2.25
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7125
_reflns_number_total             9487
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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         0.636
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         9487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.042
_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)+(0.0433P)²+5.8127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1025
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O14(0.5) O15(0.5) H15A(0.5) H15B(0.5) O17(0.5) H17A(0.5) H17B(0.5)
3.a Riding coordinates:
 O13(H13A,H13B), O16(H16A,H16B), O14(H14A,H14B), O15(H15A,H15B), O17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C17(H17), C26(H26), C11(H11), C7(H7), C50(H50), C22(H22),
 C41(H41), C46(H46), C23(H23), C5(H5), C29(H29), C4(H4), C43(H43), C47(H47),
 C35(H35), C34(H34), C20(H20), C44(H44), C40(H40), C36(H36), C37(H37), C38(H38),
  C49(H49), C15(H15), C19(H19), C27(H27), C39(H39), C28(H28), C16(H16),
 C25(H25), C48(H48), C24(H24), C31(H31), C32(H32)
;
_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 0.74585(3) 0.59936(2) 0.74123(2) 0.02611(11) Uani 1 1 d . . . . .
Zn3 Zn 0.70437(3) 0.66850(2) 0.93896(2) 0.02658(11) Uani 1 1 d . . . . .
Zn2 Zn 0.22059(3) 0.49220(2) 0.45129(2) 0.02859(11) Uani 1 1 d . . . . .
S2 S 0.23141(7) 0.58414(5) 0.57467(4) 0.0330(2) Uani 1 1 d . . . . .
S1 S 1.25389(8) 0.59340(7) 0.91121(5) 0.0433(3) Uani 1 1 d . . . . .
O9 O 0.61072(19) 0.65177(13) 0.73315(11) 0.0303(6) Uani 1 1 d . . . . .
O7 O 0.72574(18) 0.57837(14) 0.64908(10) 0.0314(6) Uani 1 1 d . . . . .
O1 O 0.76988(19) 0.64172(14) 0.82764(10) 0.0312(6) Uani 1 1 d . . . . .
O3 O 0.89499(19) 0.62100(15) 0.73003(11) 0.0353(6) Uani 1 1 d . . . . .
O10 O 0.2632(2) 0.52854(16) 0.53255(12) 0.0452(7) Uani 1 1 d . . . . .
O8 O 0.6371(2) 0.53710(16) 0.56851(12) 0.0410(7) Uani 1 1 d . . . . .
O2 O 0.8529(2) 0.65514(17) 0.91705(11) 0.0427(7) Uani 1 1 d . . . . .
N1 N 0.6192(2) 0.58004(16) 0.92155(13) 0.0289(7) Uani 1 1 d . . . . .
N11 N -0.2383(2) 0.67358(16) 0.12675(13) 0.0277(7) Uani 1 1 d . . . . .
N2 N 0.5356(2) 0.49214(16) 0.87227(13) 0.0289(7) Uani 1 1 d . . . . .
N12 N -0.2876(2) 0.68135(16) 0.02983(13) 0.0303(7) Uani 1 1 d . . . . .
N4 N 0.3391(2) 0.26325(16) 0.59732(13) 0.0317(7) Uani 1 1 d . . . . .
N6 N 0.0390(2) 0.30772(17) 0.44694(13) 0.0322(7) Uani 1 1 d . . . . .
N3 N 0.3769(3) 0.34780(16) 0.66417(13) 0.0321(7) Uani 1 1 d . . . . .
N9 N 0.1410(2) 0.56479(17) 0.39968(13) 0.0329(7) Uani 1 1 d . . . . .
N7 N -0.2047(3) 0.10941(16) 0.30630(14) 0.0351(8) Uani 1 1 d . . . . .
N5 N 0.1311(2) 0.40623(17) 0.46600(14) 0.0349(8) Uani 1 1 d . . . . .
N10 N 0.0293(2) 0.61528(16) 0.33237(13) 0.0310(7) Uani 1 1 d . . . . .
N8 N -0.2600(3) 0.00692(17) 0.26597(14) 0.0347(8) Uani 1 1 d . . . . .
O11 O 0.2025(3) 0.64984(18) 0.54354(17) 0.0714(11) Uani 1 1 d . . . . .
C1 C 0.8549(3) 0.64238(19) 0.86074(16) 0.0270(8) Uani 1 1 d . . . . .
O6 O 1.3462(2) 0.6208(2) 0.88463(17) 0.0750(11) Uani 1 1 d . . . . .
C8 C 0.6392(3) 0.56978(19) 0.61893(15) 0.0265(8) Uani 1 1 d . . . . .
C10 C 0.5307(3) 0.63545(18) 0.69494(15) 0.0239(7) Uani 1 1 d . . . . .
C14 C 0.4459(3) 0.58079(19) 0.60416(15) 0.0257(8) Uani 1 1 d . . . . .
H14 H 0.451205 0.555098 0.568461 0.031 Uiso 1 1 calc R U . . .
C45 C -0.1782(3) 0.65460(19) 0.18109(16) 0.0283(8) Uani 1 1 d . . . . .
C9 C 0.5379(3) 0.59607(18) 0.64021(15) 0.0238(7) Uani 1 1 d . . . . .
C3 C 0.9708(3) 0.6193(2) 0.77297(16) 0.0288(8) Uani 1 1 d . . . . .
C2 C 0.9584(3) 0.62776(19) 0.83571(16) 0.0263(8) Uani 1 1 d . . . . .
C12 C 0.3398(3) 0.64296(19) 0.67308(15) 0.0271(8) Uani 1 1 d . . . . .
H12 H 0.274150 0.659036 0.683709 0.032 Uiso 1 1 calc R U . . .
C17 C 0.5707(3) 0.56052(19) 0.86952(16) 0.0290(8) Uani 1 1 d . . . . .
H17 H 0.562052 0.590001 0.835620 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3654(3) 0.27651(19) 0.65452(16) 0.0299(8) Uani 1 1 d . . . . .
H26 H 0.374894 0.241375 0.684312 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4286(3) 0.65857(19) 0.70918(16) 0.0270(8) Uani 1 1 d . . . . .
H11 H 0.421823 0.685248 0.744232 0.032 Uiso 1 1 calc R U . . .
C7 C 1.0466(3) 0.62232(19) 0.87673(16) 0.0283(8) Uani 1 1 d . . . . .
H7 H 1.037538 0.627410 0.917794 0.034 Uiso 1 1 calc R U . . .
C18 C 0.4866(3) 0.45289(19) 0.82251(16) 0.0286(8) Uani 1 1 d . . . . .
C13 C 0.3482(3) 0.60256(19) 0.61992(15) 0.0244(7) Uani 1 1 d . . . . .
C42 C -0.0483(3) 0.6248(2) 0.28275(16) 0.0296(8) Uani 1 1 d . . . . .
C21 C 0.4101(3) 0.38229(19) 0.72000(17) 0.0307(8) Uani 1 1 d . . . . .
O5 O 1.2297(3) 0.6252(3) 0.96611(16) 0.1015(17) Uani 1 1 d . . . . .
C50 C -0.2199(3) 0.6526(2) 0.07035(16) 0.0307(8) Uani 1 1 d . . . . .
H50 H -0.165740 0.621453 0.061115 0.037 Uiso 1 1 calc R U . . .
O12 O 0.1544(3) 0.5588(2) 0.61306(15) 0.0825(13) Uani 1 1 d . . . . .
C22 C 0.3796(3) 0.4526(2) 0.73013(18) 0.0368(9) Uani 1 1 d . . . . .
H22 H 0.332986 0.475953 0.702475 0.044 Uiso 1 1 calc R U . . .
C41 C 0.0638(3) 0.5533(2) 0.35811(17) 0.0350(9) Uani 1 1 d . . . . .
H41 H 0.036707 0.507985 0.347873 0.042 Uiso 1 1 calc R U . . .
C30 C -0.0210(3) 0.2549(2) 0.41233(16) 0.0313(8) Uani 1 1 d . . . . .
C46 C -0.1754(3) 0.7005(2) 0.23025(16) 0.0340(9) Uani 1 1 d . . . . .
H46 H -0.216765 0.741922 0.228857 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4188(3) 0.4880(2) 0.78170(18) 0.0359(9) Uani 1 1 d . . . . .
H23 H 0.399378 0.535523 0.788680 0.043 Uiso 1 1 calc R U . . .
C5 C 1.1594(3) 0.6030(2) 0.79657(17) 0.0355(9) Uani 1 1 d . . . . .
H5 H 1.226526 0.595374 0.783273 0.043 Uiso 1 1 calc R U . . .
C29 C 0.0960(3) 0.3605(2) 0.42339(17) 0.0363(9) Uani 1 1 d . . . . .
H29 H 0.108986 0.364433 0.382729 0.044 Uiso 1 1 calc R U . . .
C4 C 1.0746(3) 0.6075(2) 0.75570(16) 0.0323(9) Uani 1 1 d . . . . .
H4 H 1.085573 0.602610 0.714840 0.039 Uiso 1 1 calc R U . . .
C43 C -0.0536(3) 0.5772(2) 0.23482(17) 0.0376(9) Uani 1 1 d . . . . .
H43 H -0.012326 0.535682 0.236509 0.045 Uiso 1 1 calc R U . . .
O4 O 1.2610(4) 0.5156(2) 0.9155(2) 0.0955(15) Uani 1 1 d . . . . .
C6 C 1.1459(3) 0.6097(2) 0.85837(17) 0.0323(9) Uani 1 1 d . . . . .
C47 C -0.1117(3) 0.6851(2) 0.28135(17) 0.0365(9) Uani 1 1 d . . . . .
H47 H -0.111586 0.715360 0.314802 0.044 Uiso 1 1 calc R U . . .
C35 C -0.0350(3) 0.2640(2) 0.35065(17) 0.0365(9) Uani 1 1 d . . . . .
H35 H -0.002484 0.302255 0.332076 0.044 Uiso 1 1 calc R U . . .
C34 C -0.0974(3) 0.2162(2) 0.31643(17) 0.0358(9) Uani 1 1 d . . . . .
H34 H -0.107679 0.222555 0.274861 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4744(3) 0.3464(2) 0.76240(18) 0.0378(10) Uani 1 1 d . . . . .
H20 H 0.492416 0.298468 0.756144 0.045 Uiso 1 1 calc R U . . .
C44 C -0.1199(3) 0.5911(2) 0.18437(17) 0.0369(9) Uani 1 1 d . . . . .
H44 H -0.125644 0.558183 0.152709 0.044 Uiso 1 1 calc R U . . .
C40 C 0.0903(3) 0.6697(2) 0.35898(17) 0.0352(9) Uani 1 1 d . . . . .
H40 H 0.085355 0.718670 0.350174 0.042 Uiso 1 1 calc R U . . .
C36 C -0.2575(3) 0.1254(2) 0.25166(18) 0.0397(10) Uani 1 1 d . . . . .
H36 H -0.267858 0.170935 0.234682 0.048 Uiso 1 1 calc R U . . .
C37 C -0.2909(3) 0.0623(2) 0.22783(18) 0.0387(9) Uani 1 1 d . . . . .
H37 H -0.329356 0.056877 0.190930 0.046 Uiso 1 1 calc R U . . .
C38 C -0.2092(3) 0.0374(2) 0.31310(18) 0.0375(9) Uani 1 1 d . . . . .
H38 H -0.180291 0.012400 0.346592 0.045 Uiso 1 1 calc R U . . .
C49 C -0.3540(3) 0.7234(2) 0.06205(17) 0.0423(10) Uani 1 1 d . . . . .
H49 H -0.410459 0.750258 0.045244 0.051 Uiso 1 1 calc R U . . .
C33 C -0.1443(3) 0.1593(2) 0.34380(18) 0.0369(9) Uani 1 1 d . . . . .
C15 C 0.6149(4) 0.5212(2) 0.95914(18) 0.0447(11) Uani 1 1 d . . . . .
H15 H 0.642004 0.519500 0.999112 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5122(3) 0.3815(2) 0.81404(18) 0.0371(9) Uani 1 1 d . . . . .
H19 H 0.554719 0.357152 0.843111 0.044 Uiso 1 1 calc R U . . .
C27 C 0.0944(3) 0.3807(3) 0.51865(19) 0.0529(13) Uani 1 1 d . . . . .
H27 H 0.106902 0.401776 0.556493 0.064 Uiso 1 1 calc R U . . .
C39 C 0.1581(3) 0.6383(2) 0.40007(17) 0.0381(9) Uani 1 1 d . . . . .
H39 H 0.208611 0.662367 0.424850 0.046 Uiso 1 1 calc R U . . .
C28 C 0.0381(4) 0.3209(3) 0.50734(19) 0.0560(13) Uani 1 1 d . . . . .
H28 H 0.004491 0.293419 0.535427 0.067 Uiso 1 1 calc R U . . .
C16 C 0.5656(4) 0.4668(2) 0.92930(18) 0.0474(11) Uani 1 1 d . . . . .
H16 H 0.553881 0.420839 0.944175 0.057 Uiso 1 1 calc R U . . .
O13 O 1.3739(4) 0.7594(2) 0.8372(2) 0.1004(15) Uani 1 1 d . . . . .
H13A H 1.356316 0.719837 0.853167 0.151 Uiso 1 1 d R U . . .
H13B H 1.390186 0.786887 0.867067 0.151 Uiso 1 1 d R U . . .
C25 C 0.3340(4) 0.3295(2) 0.56901(19) 0.0510(12) Uani 1 1 d . . . . .
H25 H 0.318004 0.336949 0.527950 0.061 Uiso 1 1 calc R U . . .
C48 C -0.3248(3) 0.7198(2) 0.12145(17) 0.0420(10) Uani 1 1 d . . . . .
H48 H -0.356093 0.743369 0.152669 0.050 Uiso 1 1 calc R U . . .
C24 C 0.3555(4) 0.3813(2) 0.6098(2) 0.0573(14) Uani 1 1 d . . . . .
H24 H 0.355956 0.430686 0.602590 0.069 Uiso 1 1 calc R U . . .
C31 C -0.0683(4) 0.1980(3) 0.43929(19) 0.0599(14) Uani 1 1 d . . . . .
H31 H -0.058633 0.191578 0.480887 0.072 Uiso 1 1 calc R U . . .
C32 C -0.1303(5) 0.1502(3) 0.4051(2) 0.0638(15) Uani 1 1 d . . . . .
H32 H -0.162471 0.111760 0.423626 0.077 Uiso 1 1 calc R U . . .
O16 O 0.8928(5) 0.5176(3) 0.9859(3) 0.163(3) Uani 1 1 d . . . . .
H16A H 0.917066 0.523997 1.022175 0.244 Uiso 1 1 d R U . . .
H16B H 0.882476 0.559907 0.972055 0.244 Uiso 1 1 d R U . . .
O14 O 1.4092(6) 0.8616(6) 0.9303(5) 0.128(4) Uani 0.5 1 d . . P . .
H14A H 1.406465 0.830157 0.958106 0.192 Uiso 1 1 d R U . . .
H14B H 1.415465 0.903287 0.946075 0.192 Uiso 1 1 d R U . . .
O15 O 1.395(2) 0.7423(11) 0.9923(10) 0.38(2) Uani 0.5 1 d . . P A 1
H15A H 1.461645 0.741668 0.999891 0.569 Uiso 0.5 1 d R U P A 1
H15B H 1.376055 0.783538 1.004471 0.569 Uiso 0.5 1 d R U P A 1
O17 O 1.3552(10) 0.7296(7) 1.0388(7) 0.174(9) Uani 0.5 1 d . . P B 2
H17A H 1.316953 0.697945 1.020307 0.261 Uiso 0.5 1 d R U P B 2
H17B H 1.413773 0.708445 1.047177 0.261 Uiso 0.5 1 d R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O9 1.969(2) . ?
Zn1 O7 2.079(2) . ?
Zn1 O1 2.075(2) . ?
Zn1 O3 1.966(2) . ?
Zn1 N8 2.048(3) 4_666 ?
Zn3 O2 1.992(3) . ?
Zn3 N1 1.988(3) . ?
Zn3 N12 2.025(3) 1_656 ?
Zn3 N4 1.995(3) 2_656 ?
Zn2 O10 1.966(3) . ?
Zn2 O8 1.963(2) 3_666 ?
Zn2 N9 1.998(3) . ?
Zn2 N5 1.996(3) . ?
S2 O10 1.465(3) . ?
S2 O11 1.436(3) . ?
S2 C13 1.767(3) . ?
S2 O12 1.417(3) . ?
S1 O6 1.439(4) . ?
S1 O5 1.404(3) . ?
S1 O4 1.447(4) . ?
S1 C6 1.770(4) . ?
O9 C10 1.315(4) . ?
O7 C8 1.258(4) . ?
O1 C1 1.264(4) . ?
O3 C3 1.308(4) . ?
O8 C8 1.270(4) . ?
O2 C1 1.273(4) . ?
N1 C17 1.322(4) . ?
N1 C15 1.376(5) . ?
N11 C45 1.427(4) . ?
N11 C50 1.345(4) . ?
N11 C48 1.391(5) . ?
N2 C17 1.347(4) . ?
N2 C18 1.430(4) . ?
N2 C16 1.379(5) . ?
N12 C50 1.316(4) . ?
N12 C49 1.381(5) . ?
N4 C26 1.314(4) . ?
N4 C25 1.379(5) . ?
N6 C30 1.432(5) . ?
N6 C29 1.342(5) . ?
N6 C28 1.362(5) . ?
N3 C26 1.345(4) . ?
N3 C21 1.432(5) . ?
N3 C24 1.367(5) . ?
N9 C41 1.317(5) . ?
N9 C39 1.381(5) . ?
N7 C36 1.378(5) . ?
N7 C38 1.345(5) . ?
N7 C33 1.432(5) . ?
N5 C29 1.325(5) . ?
N5 C27 1.369(5) . ?
N10 C42 1.439(4) . ?
N10 C41 1.344(5) . ?
N10 C40 1.380(5) . ?
N8 C37 1.371(5) . ?
N8 C38 1.319(5) . ?
C1 C2 1.485(5) . ?
C8 C9 1.481(5) . ?
C10 C9 1.424(5) . ?
C10 C11 1.419(5) . ?
C14 H14 0.9300 . ?
C14 C9 1.400(5) . ?
C14 C13 1.371(5) . ?
C45 C46 1.381(5) . ?
C45 C44 1.389(5) . ?
C3 C2 1.419(5) . ?
C3 C4 1.413(5) . ?
C2 C7 1.399(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.370(5) . ?
C12 C13 1.406(5) . ?
C17 H17 0.9300 . ?
C26 H26 0.9300 . ?
C11 H11 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.369(5) . ?
C18 C23 1.372(5) . ?
C18 C19 1.379(5) . ?
C42 C43 1.379(5) . ?
C42 C47 1.377(5) . ?
C21 C22 1.383(5) . ?
C21 C20 1.376(5) . ?
C50 H50 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.383(5) . ?
C41 H41 0.9300 . ?
C30 C35 1.378(5) . ?
C30 C31 1.371(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.378(5) . ?
C23 H23 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.363(5) . ?
C5 C6 1.398(5) . ?
C29 H29 0.9300 . ?
C4 H4 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.380(5) . ?
C47 H47 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.383(5) . ?
C34 H34 0.9300 . ?
C34 C33 1.371(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.375(5) . ?
C44 H44 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.344(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.342(6) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C49 H49 0.9300 . ?
C49 C48 1.346(5) . ?
C33 C32 1.370(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.338(6) . ?
C19 H19 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.333(6) . ?
C39 H39 0.9300 . ?
C28 H28 0.9300 . ?
C16 H16 0.9300 . ?
O13 H13A 0.8508 . ?
O13 H13B 0.8505 . ?
C25 H25 0.9300 . ?
C25 C24 1.335(6) . ?
C48 H48 0.9300 . ?
C24 H24 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.378(6) . ?
C32 H32 0.9300 . ?
O16 H16A 0.8501 . ?
O16 H16B 0.8498 . ?
O14 H14A 0.8499 . ?
O14 H14B 0.8504 . ?
O15 H15A 0.8501 . ?
O15 H15B 0.8502 . ?
O17 H17A 0.8497 . ?
O17 H17B 0.8499 . ?

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
O9 Zn1 O7 87.30(9) . . ?
O9 Zn1 O1 88.38(10) . . ?
O9 Zn1 N8 116.90(12) . 4_666 ?
O1 Zn1 O7 168.39(10) . . ?
O3 Zn1 O9 136.69(11) . . ?
O3 Zn1 O7 88.35(10) . . ?
O3 Zn1 O1 87.42(10) . . ?
O3 Zn1 N8 106.39(12) . 4_666 ?
N8 Zn1 O7 94.52(11) 4_666 . ?
N8 Zn1 O1 97.04(11) 4_666 . ?
O2 Zn3 N12 105.71(11) . 1_656 ?
O2 Zn3 N4 104.59(13) . 2_656 ?
N1 Zn3 O2 111.14(12) . . ?
N1 Zn3 N12 106.35(12) . 1_656 ?
N1 Zn3 N4 121.07(12) . 2_656 ?
N4 Zn3 N12 106.99(12) 2_656 1_656 ?
O10 Zn2 N9 113.12(12) . . ?
O10 Zn2 N5 104.43(13) . . ?
O8 Zn2 O10 95.61(11) 3_666 . ?
O8 Zn2 N9 119.77(12) 3_666 . ?
O8 Zn2 N5 110.91(13) 3_666 . ?
N5 Zn2 N9 111.09(13) . . ?
O10 S2 C13 104.00(16) . . ?
O11 S2 O10 111.3(2) . . ?
O11 S2 C13 106.71(18) . . ?
O12 S2 O10 112.3(2) . . ?
O12 S2 O11 113.9(3) . . ?
O12 S2 C13 107.95(18) . . ?
O6 S1 O4 109.3(3) . . ?
O6 S1 C6 106.51(19) . . ?
O5 S1 O6 115.9(3) . . ?
O5 S1 O4 112.2(3) . . ?
O5 S1 C6 107.4(2) . . ?
O4 S1 C6 104.8(2) . . ?
C10 O9 Zn1 125.2(2) . . ?
C8 O7 Zn1 126.4(2) . . ?
C1 O1 Zn1 127.4(2) . . ?
C3 O3 Zn1 124.8(2) . . ?
S2 O10 Zn2 138.97(18) . . ?
C8 O8 Zn2 111.2(2) . 3_666 ?
C1 O2 Zn3 110.0(2) . . ?
C17 N1 Zn3 127.7(2) . . ?
C17 N1 C15 106.1(3) . . ?
C15 N1 Zn3 125.4(3) . . ?
C50 N11 C45 126.7(3) . . ?
C50 N11 C48 106.5(3) . . ?
C48 N11 C45 126.7(3) . . ?
C17 N2 C18 124.9(3) . . ?
C17 N2 C16 106.8(3) . . ?
C16 N2 C18 127.9(3) . . ?
C50 N12 Zn3 128.3(2) . 1_454 ?
C50 N12 C49 105.6(3) . . ?
C49 N12 Zn3 126.1(2) . 1_454 ?
C26 N4 Zn3 126.9(3) . 2_646 ?
C26 N4 C25 105.9(3) . . ?
C25 N4 Zn3 126.7(3) . 2_646 ?
C29 N6 C30 124.8(3) . . ?
C29 N6 C28 106.9(3) . . ?
C28 N6 C30 127.7(3) . . ?
C26 N3 C21 126.8(3) . . ?
C26 N3 C24 107.0(3) . . ?
C24 N3 C21 126.1(3) . . ?
C41 N9 Zn2 128.1(3) . . ?
C41 N9 C39 105.9(3) . . ?
C39 N9 Zn2 126.0(3) . . ?
C36 N7 C33 125.6(3) . . ?
C38 N7 C36 106.9(3) . . ?
C38 N7 C33 127.0(3) . . ?
C29 N5 Zn2 124.3(3) . . ?
C29 N5 C27 105.6(3) . . ?
C27 N5 Zn2 130.1(3) . . ?
C41 N10 C42 128.1(3) . . ?
C41 N10 C40 106.6(3) . . ?
C40 N10 C42 125.0(3) . . ?
C37 N8 Zn1 124.7(3) . 4_465 ?
C38 N8 Zn1 126.9(3) . 4_465 ?
C38 N8 C37 105.9(3) . . ?
O1 C1 O2 120.0(3) . . ?
O1 C1 C2 121.6(3) . . ?
O2 C1 C2 118.4(3) . . ?
O7 C8 O8 119.7(3) . . ?
O7 C8 C9 122.3(3) . . ?
O8 C8 C9 117.9(3) . . ?
O9 C10 C9 125.2(3) . . ?
O9 C10 C11 117.7(3) . . ?
C11 C10 C9 117.1(3) . . ?
C9 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C9 121.9(3) . . ?
C46 C45 N11 119.9(3) . . ?
C46 C45 C44 119.6(3) . . ?
C44 C45 N11 120.4(3) . . ?
C10 C9 C8 123.1(3) . . ?
C14 C9 C8 117.4(3) . . ?
C14 C9 C10 119.5(3) . . ?
O3 C3 C2 126.0(3) . . ?
O3 C3 C4 117.4(3) . . ?
C4 C3 C2 116.6(3) . . ?
C3 C2 C1 123.0(3) . . ?
C7 C2 C1 117.4(3) . . ?
C7 C2 C3 119.7(3) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
N1 C17 N2 110.8(3) . . ?
N1 C17 H17 124.6 . . ?
N2 C17 H17 124.6 . . ?
N4 C26 N3 110.8(3) . . ?
N4 C26 H26 124.6 . . ?
N3 C26 H26 124.6 . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.3(3) . . ?
C12 C11 H11 118.9 . . ?
C2 C7 H7 118.9 . . ?
C6 C7 C2 122.1(3) . . ?
C6 C7 H7 118.9 . . ?
C23 C18 N2 119.3(3) . . ?
C23 C18 C19 120.6(3) . . ?
C19 C18 N2 120.0(3) . . ?
C14 C13 S2 122.5(3) . . ?
C14 C13 C12 119.3(3) . . ?
C12 C13 S2 118.2(3) . . ?
C43 C42 N10 120.5(3) . . ?
C47 C42 N10 119.1(3) . . ?
C47 C42 C43 120.2(3) . . ?
C22 C21 N3 119.5(3) . . ?
C20 C21 N3 120.2(3) . . ?
C20 C21 C22 120.3(3) . . ?
N11 C50 H50 124.1 . . ?
N12 C50 N11 111.8(3) . . ?
N12 C50 H50 124.1 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.2 . . ?
N9 C41 N10 111.4(3) . . ?
N9 C41 H41 124.3 . . ?
N10 C41 H41 124.3 . . ?
C35 C30 N6 118.5(3) . . ?
C31 C30 N6 121.7(3) . . ?
C31 C30 C35 119.7(4) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 H46 119.8 . . ?
C18 C23 C22 119.8(4) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
N6 C29 H29 124.6 . . ?
N5 C29 N6 110.7(3) . . ?
N5 C29 H29 124.6 . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.6(3) . . ?
C5 C4 H4 118.7 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.1(4) . . ?
C44 C43 H43 120.0 . . ?
C7 C6 S1 121.3(3) . . ?
C7 C6 C5 118.7(3) . . ?
C5 C6 S1 119.6(3) . . ?
C42 C47 C46 119.8(3) . . ?
C42 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C30 C35 H35 120.1 . . ?
C30 C35 C34 119.9(4) . . ?
C34 C35 H35 120.1 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0(4) . . ?
C33 C34 H34 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 119.9(4) . . ?
C19 C20 H20 120.0 . . ?
C45 C44 H44 120.1 . . ?
C43 C44 C45 119.7(3) . . ?
C43 C44 H44 120.1 . . ?
N10 C40 H40 126.6 . . ?
C39 C40 N10 106.8(4) . . ?
C39 C40 H40 126.6 . . ?
N7 C36 H36 126.8 . . ?
C37 C36 N7 106.4(4) . . ?
C37 C36 H36 126.8 . . ?
N8 C37 H37 125.1 . . ?
C36 C37 N8 109.9(4) . . ?
C36 C37 H37 125.1 . . ?
N7 C38 H38 124.5 . . ?
N8 C38 N7 111.0(4) . . ?
N8 C38 H38 124.5 . . ?
N12 C49 H49 125.1 . . ?
C48 C49 N12 109.8(3) . . ?
C48 C49 H49 125.1 . . ?
C34 C33 N7 118.1(3) . . ?
C32 C33 N7 121.8(4) . . ?
C32 C33 C34 120.1(4) . . ?
N1 C15 H15 125.3 . . ?
C16 C15 N1 109.5(4) . . ?
C16 C15 H15 125.3 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.7(4) . . ?
C20 C19 H19 120.2 . . ?
N5 C27 H27 125.2 . . ?
C28 C27 N5 109.6(4) . . ?
C28 C27 H27 125.2 . . ?
N9 C39 H39 125.4 . . ?
C40 C39 N9 109.2(3) . . ?
C40 C39 H39 125.4 . . ?
N6 C28 H28 126.4 . . ?
C27 C28 N6 107.2(4) . . ?
C27 C28 H28 126.4 . . ?
N2 C16 H16 126.6 . . ?
C15 C16 N2 106.8(4) . . ?
C15 C16 H16 126.6 . . ?
H13A O13 H13B 104.4 . . ?
N4 C25 H25 125.3 . . ?
C24 C25 N4 109.3(4) . . ?
C24 C25 H25 125.3 . . ?
N11 C48 H48 126.9 . . ?
C49 C48 N11 106.2(3) . . ?
C49 C48 H48 126.9 . . ?
N3 C24 H24 126.5 . . ?
C25 C24 N3 106.9(4) . . ?
C25 C24 H24 126.5 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 119.9(4) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
H16A O16 H16B 104.5 . . ?
H14A O14 H14B 109.4 . . ?
H15A O15 H15B 104.5 . . ?
H17A O17 H17B 104.5 . . ?

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
C29 H29 O7 0.93 2.49 3.076(4) 120.9 3_666 yes
C36 H36 O13 0.93 2.40 3.200(6) 144.8 3_666 yes
C15 H15 O4 0.93 2.28 3.178(5) 160.9 3_767 yes
O13 H13A O6 0.85 1.97 2.807(6) 167.3 . yes
O13 H13B O14 0.85 1.97 2.816(10) 170.3 . yes
O16 H16B O2 0.85 2.16 2.999(6) 166.9 . yes
O14 H14A O15 0.85 1.81 2.62(2) 158.5 . yes
O17 H17A O5 0.85 2.08 2.923(11) 173.5 . 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 O9 C10 C9 -23.4(5) . . . . ?
Zn1 O9 C10 C11 156.4(2) . . . . ?
Zn1 O7 C8 O8 -159.3(3) . . . . ?
Zn1 O7 C8 C9 20.2(5) . . . . ?
Zn1 O1 C1 O2 -164.1(3) . . . . ?
Zn1 O1 C1 C2 15.3(5) . . . . ?
Zn1 O3 C3 C2 -24.3(5) . . . . ?
Zn1 O3 C3 C4 155.3(3) . . . . ?
Zn1 N8 C37 C36 -162.0(3) 4_465 . . . ?
Zn1 N8 C38 N7 161.2(3) 4_465 . . . ?
Zn3 O2 C1 O1 1.9(4) . . . . ?
Zn3 O2 C1 C2 -177.5(3) . . . . ?
Zn3 N1 C17 N2 169.9(2) . . . . ?
Zn3 N1 C15 C16 -169.1(3) . . . . ?
Zn3 N12 C50 N11 179.7(2) 1_454 . . . ?
Zn3 N12 C49 C48 -179.4(3) 1_454 . . . ?
Zn3 N4 C26 N3 -172.0(2) 2_646 . . . ?
Zn3 N4 C25 C24 171.2(3) 2_646 . . . ?
Zn2 O8 C8 O7 -1.0(4) 3_666 . . . ?
Zn2 O8 C8 C9 179.5(2) 3_666 . . . ?
Zn2 N9 C41 N10 -179.8(2) . . . . ?
Zn2 N9 C39 C40 179.4(3) . . . . ?
Zn2 N5 C29 N6 179.3(2) . . . . ?
Zn2 N5 C27 C28 -179.4(3) . . . . ?
O9 C10 C9 C8 -1.4(5) . . . . ?
O9 C10 C9 C14 178.5(3) . . . . ?
O9 C10 C11 C12 -178.5(3) . . . . ?
O7 C8 C9 C10 2.6(5) . . . . ?
O7 C8 C9 C14 -177.3(3) . . . . ?
O1 C1 C2 C3 6.4(6) . . . . ?
O1 C1 C2 C7 -173.6(3) . . . . ?
O3 C3 C2 C1 -2.0(6) . . . . ?
O3 C3 C2 C7 178.0(3) . . . . ?
O3 C3 C4 C5 -178.5(4) . . . . ?
O10 S2 C13 C14 14.8(4) . . . . ?
O10 S2 C13 C12 -167.1(3) . . . . ?
O8 C8 C9 C10 -177.9(3) . . . . ?
O8 C8 C9 C14 2.2(5) . . . . ?
O2 C1 C2 C3 -174.2(3) . . . . ?
O2 C1 C2 C7 5.8(5) . . . . ?
N1 C15 C16 N2 -1.6(5) . . . . ?
N11 C45 C46 C47 -175.4(3) . . . . ?
N11 C45 C44 C43 173.2(4) . . . . ?
N2 C18 C23 C22 173.4(3) . . . . ?
N2 C18 C19 C20 -172.4(4) . . . . ?
N12 C49 C48 N11 -0.6(5) . . . . ?
N4 C25 C24 N3 1.4(6) . . . . ?
N6 C30 C35 C34 -176.4(4) . . . . ?
N6 C30 C31 C32 176.5(5) . . . . ?
N3 C21 C22 C23 -174.5(4) . . . . ?
N3 C21 C20 C19 175.4(4) . . . . ?
N7 C36 C37 N8 -0.3(5) . . . . ?
N7 C33 C32 C31 177.6(5) . . . . ?
N5 C27 C28 N6 0.3(6) . . . . ?
N10 C42 C43 C44 -172.6(4) . . . . ?
N10 C42 C47 C46 170.5(4) . . . . ?
N10 C40 C39 N9 0.1(4) . . . . ?
O11 S2 O10 Zn2 -39.8(4) . . . . ?
O11 S2 C13 C14 -102.9(3) . . . . ?
O11 S2 C13 C12 75.2(3) . . . . ?
C1 C2 C7 C6 -179.3(3) . . . . ?
O6 S1 C6 C7 -149.3(3) . . . . ?
O6 S1 C6 C5 37.0(4) . . . . ?
C45 N11 C50 N12 -177.9(3) . . . . ?
C45 N11 C48 C49 178.1(4) . . . . ?
C45 C46 C47 C42 1.8(6) . . . . ?
C9 C10 C11 C12 1.3(5) . . . . ?
C9 C14 C13 S2 179.6(3) . . . . ?
C9 C14 C13 C12 1.6(5) . . . . ?
C3 C2 C7 C6 0.8(6) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C2 C7 C6 S1 -173.1(3) . . . . ?
C2 C7 C6 C5 0.7(6) . . . . ?
C17 N1 C15 C16 1.0(5) . . . . ?
C17 N2 C18 C23 -38.1(5) . . . . ?
C17 N2 C18 C19 138.3(4) . . . . ?
C17 N2 C16 C15 1.6(5) . . . . ?
C26 N4 C25 C24 -1.1(5) . . . . ?
C26 N3 C21 C22 -154.5(4) . . . . ?
C26 N3 C21 C20 27.5(6) . . . . ?
C26 N3 C24 C25 -1.2(5) . . . . ?
C11 C10 C9 C8 178.8(3) . . . . ?
C11 C10 C9 C14 -1.3(5) . . . . ?
C11 C12 C13 S2 -179.7(3) . . . . ?
C11 C12 C13 C14 -1.6(5) . . . . ?
C18 N2 C17 N1 -175.2(3) . . . . ?
C18 N2 C16 C15 175.6(4) . . . . ?
C13 S2 O10 Zn2 -154.3(3) . . . . ?
C13 C14 C9 C8 179.8(3) . . . . ?
C13 C14 C9 C10 -0.1(5) . . . . ?
C13 C12 C11 C10 0.1(5) . . . . ?
C42 N10 C41 N9 175.4(3) . . . . ?
C42 N10 C40 C39 -175.3(3) . . . . ?
C42 C43 C44 C45 2.5(6) . . . . ?
C21 N3 C26 N4 -176.8(3) . . . . ?
C21 N3 C24 C25 176.1(4) . . . . ?
C21 C22 C23 C18 -0.7(6) . . . . ?
C21 C20 C19 C18 -1.1(6) . . . . ?
O5 S1 C6 C7 -24.5(4) . . . . ?
O5 S1 C6 C5 161.7(4) . . . . ?
C50 N11 C45 C46 152.6(4) . . . . ?
C50 N11 C45 C44 -25.6(6) . . . . ?
C50 N11 C48 C49 0.5(5) . . . . ?
C50 N12 C49 C48 0.4(5) . . . . ?
O12 S2 O10 Zn2 89.2(4) . . . . ?
O12 S2 C13 C14 134.3(3) . . . . ?
O12 S2 C13 C12 -47.6(4) . . . . ?
C22 C21 C20 C19 -2.6(6) . . . . ?
C41 N9 C39 C40 0.5(4) . . . . ?
C41 N10 C42 C43 -38.0(6) . . . . ?
C41 N10 C42 C47 147.2(4) . . . . ?
C41 N10 C40 C39 -0.7(4) . . . . ?
C30 N6 C29 N5 171.8(3) . . . . ?
C30 N6 C28 C27 -171.6(4) . . . . ?
C30 C35 C34 C33 -0.8(6) . . . . ?
C30 C31 C32 C33 0.3(9) . . . . ?
C46 C45 C44 C43 -5.0(6) . . . . ?
C23 C18 C19 C20 3.9(6) . . . . ?
C29 N6 C30 C35 -10.0(6) . . . . ?
C29 N6 C30 C31 173.0(4) . . . . ?
C29 N6 C28 C27 -0.3(5) . . . . ?
C29 N5 C27 C28 -0.2(5) . . . . ?
C4 C3 C2 C1 178.4(3) . . . . ?
C4 C3 C2 C7 -1.7(5) . . . . ?
C4 C5 C6 S1 172.7(3) . . . . ?
C4 C5 C6 C7 -1.3(6) . . . . ?
C43 C42 C47 C46 -4.4(6) . . . . ?
O4 S1 C6 C7 95.0(4) . . . . ?
O4 S1 C6 C5 -78.8(4) . . . . ?
C6 C5 C4 C3 0.3(6) . . . . ?
C47 C42 C43 C44 2.2(6) . . . . ?
C35 C30 C31 C32 -0.4(8) . . . . ?
C35 C34 C33 N7 -177.4(4) . . . . ?
C35 C34 C33 C32 0.7(7) . . . . ?
C34 C33 C32 C31 -0.4(8) . . . . ?
C20 C21 C22 C23 3.5(6) . . . . ?
C44 C45 C46 C47 2.9(6) . . . . ?
C40 N10 C42 C43 135.5(4) . . . . ?
C40 N10 C42 C47 -39.4(5) . . . . ?
C40 N10 C41 N9 1.0(4) . . . . ?
C36 N7 C38 N8 0.9(5) . . . . ?
C36 N7 C33 C34 -28.8(6) . . . . ?
C36 N7 C33 C32 153.2(5) . . . . ?
C37 N8 C38 N7 -1.1(4) . . . . ?
C38 N7 C36 C37 -0.3(4) . . . . ?
C38 N7 C33 C34 141.6(4) . . . . ?
C38 N7 C33 C32 -36.5(6) . . . . ?
C38 N8 C37 C36 0.8(4) . . . . ?
C49 N12 C50 N11 -0.1(4) . . . . ?
C33 N7 C36 C37 171.6(4) . . . . ?
C33 N7 C38 N8 -170.9(3) . . . . ?
C15 N1 C17 N2 0.1(4) . . . . ?
C19 C18 C23 C22 -3.0(6) . . . . ?
C27 N5 C29 N6 0.1(5) . . . . ?
C39 N9 C41 N10 -0.9(4) . . . . ?
C28 N6 C30 C35 159.9(4) . . . . ?
C28 N6 C30 C31 -17.1(7) . . . . ?
C28 N6 C29 N5 0.1(5) . . . . ?
C16 N2 C17 N1 -1.1(4) . . . . ?
C16 N2 C18 C23 149.0(4) . . . . ?
C16 N2 C18 C19 -34.6(6) . . . . ?
C25 N4 C26 N3 0.3(4) . . . . ?
C48 N11 C45 C46 -24.5(6) . . . . ?
C48 N11 C45 C44 157.3(4) . . . . ?
C48 N11 C50 N12 -0.2(4) . . . . ?
C24 N3 C26 N4 0.5(5) . . . . ?
C24 N3 C21 C22 28.7(6) . . . . ?
C24 N3 C21 C20 -149.3(4) . . . . ?
C31 C30 C35 C34 0.6(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
