# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 2155857'
loop_
_audit_author_name
_audit_author_address
wang
;Bohai university
China
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_audit_creation_date             2021-09-14
_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         'C64 H48 Co2 N8 O12 S2, 3(H2 O)'
_chemical_formula_sum            'C64 H54 Co2 N8 O15 S2'
_chemical_formula_weight         1357.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.4327(11)
_cell_length_b                   9.4880(6)
_cell_length_c                   35.303(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6509.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8571
_cell_measurement_temperature    294.72
_cell_measurement_theta_max      66.51
_cell_measurement_theta_min      3.38
_shelx_estimated_absorpt_T_max   0.423
_shelx_estimated_absorpt_T_min   0.369
_exptl_absorpt_coefficient_mu    5.191
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            17565
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.009
_diffrn_reflns_theta_max         67.009
_diffrn_reflns_theta_min         2.503
_diffrn_ambient_temperature      294.72
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_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                3869
_reflns_number_total             5655
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         1.772
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5655
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.1054
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.640
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1568P)²+36.0389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2906
_refine_ls_wR_factor_ref         0.3188
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O8(0.5) H8A(0.5) H8B(0.5)
4.a Free rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
4.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C32(H32A,H32B)
4.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C5(H5), C7(H7), C10(H10), C13(H13), C15(H15), C16(H16),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31)
;
_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
Co1 Co 0.22820(6) 0.47318(12) 0.84092(3) 0.0263(4) Uani 1 1 d . . . . .
S1 S 0.43974(14) 0.2496(3) 0.59602(10) 0.0782(9) Uani 1 1 d . . . . .
O1 O 0.3507(3) 0.1203(5) 0.82965(14) 0.0301(11) Uani 1 1 d . . . . .
O2 O 0.3011(3) 0.3167(5) 0.85098(13) 0.0292(11) Uani 1 1 d . . . . .
O3 O 0.3490(3) 0.8234(5) 0.85266(14) 0.0315(11) Uani 1 1 d . . . . .
O4 O 0.3028(3) 0.6257(5) 0.83019(13) 0.0296(11) Uani 1 1 d . . . . .
O5 O 0.2050(3) 0.1443(6) 0.63115(16) 0.0479(15) Uani 1 1 d . . . . .
N1 N 0.2172(3) 0.4340(6) 0.78001(17) 0.0312(14) Uani 1 1 d . . . . .
N2 N 0.2190(3) -0.0018(6) 0.40271(17) 0.0316(14) Uani 1 1 d . . . . .
O6 O 0.2980(4) -0.0836(8) 0.54743(19) 0.069(2) Uani 1 1 d . . . . .
C1 C 0.3427(4) 0.6925(8) 0.85154(19) 0.0281(15) Uani 1 1 d . . . . .
N3 N 0.2276(4) 0.3776(7) 0.63771(17) 0.0408(17) Uani 1 1 d . . . . .
H3 H 0.254166 0.446074 0.631296 0.049 Uiso 1 1 calc R U . . .
C2 C 0.3448(4) 0.2525(7) 0.83174(19) 0.0284(15) Uani 1 1 d . . . . .
N4 N 0.2204(4) 0.0932(10) 0.5445(2) 0.056(2) Uani 1 1 d . . . . .
H4 H 0.210270 0.178015 0.551042 0.067 Uiso 1 1 calc R U . . .
C3 C 0.3957(4) 0.3391(8) 0.8090(2) 0.0364(18) Uani 1 1 d . . . . .
C4 C 0.3857(4) 0.6076(8) 0.8788(2) 0.0350(18) Uani 1 1 d . . . . .
C5 C 0.1673(5) -0.0736(9) 0.4174(2) 0.043(2) Uani 1 1 d . . . . .
H5 H 0.140276 -0.128565 0.401404 0.051 Uiso 1 1 calc R U . . .
C6 C 0.2425(5) 0.2482(9) 0.6256(2) 0.041(2) Uani 1 1 d . . . . .
C7 C 0.2566(5) 0.0735(9) 0.4261(2) 0.042(2) Uani 1 1 d . . . . .
H7 H 0.293400 0.124278 0.416172 0.051 Uiso 1 1 calc R U . . .
C8 C 0.2796(5) 0.0367(10) 0.5556(2) 0.047(2) Uani 1 1 d . . . . .
C9 C 0.1862(4) 0.4177(8) 0.7025(2) 0.0356(18) Uani 1 1 d . . . . .
O7 O 0.4761(4) 0.9719(9) 0.8454(3) 0.086(3) Uani 1 1 d G . . . .
H7A H 0.512215 1.019091 0.840860 0.129 Uiso 1 1 d G U . . .
H7B H 0.445067 0.992978 0.829373 0.129 Uiso 1 1 d G U . . .
C10 C 0.1467(5) 0.3515(11) 0.7295(2) 0.051(2) Uani 1 1 d . . . . .
H10 H 0.108681 0.298640 0.722179 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3105(5) 0.2336(9) 0.6064(2) 0.043(2) Uani 1 1 d . . . . .
C12 C 0.3268(5) 0.1311(9) 0.5773(2) 0.043(2) Uani 1 1 d . . . . .
C13 C 0.1520(5) -0.0703(11) 0.4551(2) 0.051(2) Uani 1 1 d . . . . .
H13 H 0.114893 -0.121800 0.464271 0.061 Uiso 1 1 calc R U . . .
C14 C 0.1911(4) 0.0085(10) 0.4795(2) 0.044(2) Uani 1 1 d . . . . .
C15 C 0.1633(5) 0.3631(11) 0.7676(2) 0.052(2) Uani 1 1 d . . . . .
H15 H 0.135060 0.318714 0.785179 0.062 Uiso 1 1 calc R U . . .
C16 C 0.2560(5) 0.4980(10) 0.7544(2) 0.048(2) Uani 1 1 d . . . . .
H16 H 0.293935 0.549943 0.762417 0.058 Uiso 1 1 calc R U . . .
C17 C 0.4281(4) 0.4572(8) 0.8257(3) 0.043(2) Uani 1 1 d . . . . .
C18 C 0.4215(4) 0.4897(8) 0.8665(3) 0.0399(19) Uani 1 1 d . . . . .
C19 C 0.3857(5) 0.6431(10) 0.9169(2) 0.049(2) Uani 1 1 d . . . . .
H19 H 0.363500 0.724845 0.924716 0.059 Uiso 1 1 calc R U . . .
C20 C 0.4051(5) 0.3058(10) 0.7711(3) 0.053(2) Uani 1 1 d . . . . .
H20 H 0.384136 0.226632 0.760640 0.064 Uiso 1 1 calc R U . . .
C21 C 0.4684(5) 0.5382(10) 0.8016(3) 0.060(3) Uani 1 1 d . . . . .
H21 H 0.490649 0.616938 0.811428 0.072 Uiso 1 1 calc R U . . .
C22 C 0.3672(5) 0.3024(10) 0.6182(3) 0.056(2) Uani 1 1 d . . . . .
H22 H 0.366491 0.372263 0.636634 0.067 Uiso 1 1 calc R U . . .
C23 C 0.2445(5) 0.0808(11) 0.4641(2) 0.051(2) Uani 1 1 d . . . . .
H23 H 0.272847 0.135370 0.479487 0.061 Uiso 1 1 calc R U . . .
C24 C 0.4546(5) 0.4058(9) 0.8939(4) 0.062(3) Uani 1 1 d . . . . .
H24 H 0.478711 0.325900 0.886277 0.075 Uiso 1 1 calc R U . . .
C25 C 0.3948(6) 0.1320(12) 0.5694(3) 0.064(3) Uani 1 1 d . . . . .
H25 H 0.415010 0.074233 0.551245 0.077 Uiso 1 1 calc R U . . .
C26 C 0.1679(5) 0.4079(10) 0.6615(2) 0.046(2) Uani 1 1 d . . . . .
H26A H 0.133892 0.334102 0.658092 0.055 Uiso 1 1 calc R U . . .
H26B H 0.147361 0.496141 0.653455 0.055 Uiso 1 1 calc R U . . .
C27 C 0.4462(6) 0.3925(11) 0.7489(3) 0.071(3) Uani 1 1 d . . . . .
H27 H 0.452874 0.372294 0.723345 0.086 Uiso 1 1 calc R U . . .
C28 C 0.2417(6) 0.4896(11) 0.7159(2) 0.056(3) Uani 1 1 d . . . . .
H28 H 0.270781 0.534409 0.698778 0.067 Uiso 1 1 calc R U . . .
C29 C 0.4768(6) 0.5075(11) 0.7648(4) 0.075(4) Uani 1 1 d . . . . .
H29 H 0.503933 0.565918 0.749816 0.090 Uiso 1 1 calc R U . . .
C30 C 0.4519(6) 0.4402(12) 0.9315(4) 0.075(4) Uani 1 1 d . . . . .
H30 H 0.473280 0.381969 0.949184 0.090 Uiso 1 1 calc R U . . .
C31 C 0.4183(6) 0.5587(13) 0.9437(3) 0.070(3) Uani 1 1 d . . . . .
H31 H 0.417284 0.582231 0.969251 0.084 Uiso 1 1 calc R U . . .
C32 C 0.1728(6) 0.0125(14) 0.5214(2) 0.073(3) Uani 1 1 d . . . . .
H32A H 0.127130 0.052415 0.524204 0.088 Uiso 1 1 calc R U . . .
H32B H 0.171227 -0.083400 0.530945 0.088 Uiso 1 1 calc R U . . .
O8 O 0.5626(8) 1.1299(16) 0.8972(6) 0.083(5) Uani 0.5 1 d G U P . .
H8A H 0.538219 1.063587 0.906200 0.125 Uiso 0.5 1 d G U P . .
H8B H 0.550533 1.135062 0.874050 0.125 Uiso 0.5 1 d G U P . .


_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
Co1 O1 2.112(5) 8_665 ?
Co1 O2 2.082(5) . ?
Co1 O3 2.107(5) 8_655 ?
Co1 O4 2.083(5) . ?
Co1 N1 2.193(6) . ?
Co1 N2 2.205(6) 7_566 ?
S1 C22 1.688(11) . ?
S1 C25 1.700(11) . ?
O1 C2 1.261(8) . ?
O2 C2 1.247(8) . ?
O3 C1 1.249(8) . ?
O4 C1 1.253(8) . ?
O5 C6 1.241(10) . ?
N1 C15 1.320(11) . ?
N1 C16 1.325(11) . ?
N2 C5 1.319(10) . ?
N2 C7 1.314(10) . ?
O6 C8 1.231(11) . ?
C1 C4 1.508(10) . ?
N3 H3 0.8600 . ?
N3 C6 1.333(11) . ?
N3 C26 1.461(11) . ?
C2 C3 1.515(10) . ?
N4 H4 0.8600 . ?
N4 C8 1.328(12) . ?
N4 C32 1.452(12) . ?
C3 C17 1.413(12) . ?
C3 C20 1.390(12) . ?
C4 C18 1.387(12) . ?
C4 C19 1.388(11) . ?
C5 H5 0.9300 . ?
C5 C13 1.365(11) . ?
C6 C11 1.490(13) . ?
C7 H7 0.9300 . ?
C7 C23 1.366(11) . ?
C8 C12 1.493(13) . ?
C9 C10 1.376(11) . ?
C9 C26 1.494(10) . ?
C9 C28 1.360(12) . ?
O7 H7A 0.8488 . ?
O7 H7B 0.8512 . ?
C10 H10 0.9300 . ?
C10 C15 1.386(11) . ?
C11 C12 1.451(11) . ?
C11 C22 1.346(13) . ?
C12 C25 1.352(14) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(12) . ?
C14 C23 1.358(13) . ?
C14 C32 1.522(11) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C28 1.391(12) . ?
C17 C18 1.480(13) . ?
C17 C21 1.388(12) . ?
C18 C24 1.409(12) . ?
C19 H19 0.9300 . ?
C19 C31 1.391(13) . ?
C20 H20 0.9300 . ?
C20 C27 1.389(13) . ?
C21 H21 0.9300 . ?
C21 C29 1.342(16) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C30 1.371(16) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C29 1.363(16) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.369(17) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
O8 H8A 0.8497 . ?
O8 H8B 0.8502 . ?

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 Co1 N1 81.8(2) 8_665 . ?
O1 Co1 N2 92.6(2) 8_665 7_566 ?
O2 Co1 O1 175.9(2) . 8_665 ?
O2 Co1 O3 88.3(2) . 8_655 ?
O2 Co1 O4 93.0(2) . . ?
O2 Co1 N1 96.5(2) . . ?
O2 Co1 N2 88.6(2) . 7_566 ?
O3 Co1 O1 88.06(19) 8_655 8_665 ?
O3 Co1 N1 90.5(2) 8_655 . ?
O3 Co1 N2 80.3(2) 8_655 7_566 ?
O4 Co1 O1 90.7(2) . 8_665 ?
O4 Co1 O3 178.3(2) . 8_655 ?
O4 Co1 N1 90.4(2) . . ?
O4 Co1 N2 98.7(2) . 7_566 ?
N1 Co1 N2 169.4(2) . 7_566 ?
C22 S1 C25 91.3(5) . . ?
C2 O1 Co1 125.5(5) . 8_655 ?
C2 O2 Co1 136.0(5) . . ?
C1 O3 Co1 126.5(5) . 8_665 ?
C1 O4 Co1 132.3(5) . . ?
C15 N1 Co1 119.4(5) . . ?
C15 N1 C16 117.3(7) . . ?
C16 N1 Co1 122.4(5) . . ?
C5 N2 Co1 120.9(5) . 7_565 ?
C7 N2 Co1 120.5(5) . 7_565 ?
C7 N2 C5 117.3(7) . . ?
O3 C1 O4 125.7(7) . . ?
O3 C1 C4 117.2(6) . . ?
O4 C1 C4 117.1(6) . . ?
C6 N3 H3 118.7 . . ?
C6 N3 C26 122.6(8) . . ?
C26 N3 H3 118.7 . . ?
O1 C2 C3 116.7(6) . . ?
O2 C2 O1 125.4(7) . . ?
O2 C2 C3 117.9(6) . . ?
C8 N4 H4 119.8 . . ?
C8 N4 C32 120.3(10) . . ?
C32 N4 H4 119.9 . . ?
C17 C3 C2 120.1(7) . . ?
C20 C3 C2 118.2(7) . . ?
C20 C3 C17 121.5(8) . . ?
C18 C4 C1 120.7(7) . . ?
C18 C4 C19 119.9(8) . . ?
C19 C4 C1 119.3(7) . . ?
N2 C5 H5 118.8 . . ?
N2 C5 C13 122.4(7) . . ?
C13 C5 H5 118.8 . . ?
O5 C6 N3 123.6(8) . . ?
O5 C6 C11 121.2(8) . . ?
N3 C6 C11 115.1(8) . . ?
N2 C7 H7 118.3 . . ?
N2 C7 C23 123.3(8) . . ?
C23 C7 H7 118.3 . . ?
O6 C8 N4 123.9(9) . . ?
O6 C8 C12 119.9(9) . . ?
N4 C8 C12 116.2(8) . . ?
C10 C9 C26 120.7(8) . . ?
C28 C9 C10 115.5(7) . . ?
C28 C9 C26 123.8(8) . . ?
H7A O7 H7B 109.5 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C15 120.4(8) . . ?
C15 C10 H10 119.8 . . ?
C12 C11 C6 125.2(8) . . ?
C22 C11 C6 122.8(8) . . ?
C22 C11 C12 111.4(8) . . ?
C11 C12 C8 129.2(8) . . ?
C25 C12 C8 119.9(8) . . ?
C25 C12 C11 110.8(8) . . ?
C5 C13 H13 119.8 . . ?
C5 C13 C14 120.4(8) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C32 119.8(8) . . ?
C23 C14 C13 116.5(8) . . ?
C23 C14 C32 123.7(8) . . ?
N1 C15 C10 123.2(8) . . ?
N1 C15 H15 118.4 . . ?
C10 C15 H15 118.4 . . ?
N1 C16 H16 119.1 . . ?
N1 C16 C28 121.8(8) . . ?
C28 C16 H16 119.1 . . ?
C3 C17 C18 122.1(7) . . ?
C21 C17 C3 115.9(9) . . ?
C21 C17 C18 122.0(8) . . ?
C4 C18 C17 121.1(7) . . ?
C4 C18 C24 118.1(9) . . ?
C24 C18 C17 120.7(8) . . ?
C4 C19 H19 119.3 . . ?
C4 C19 C31 121.3(10) . . ?
C31 C19 H19 119.3 . . ?
C3 C20 H20 120.5 . . ?
C27 C20 C3 119.0(9) . . ?
C27 C20 H20 120.5 . . ?
C17 C21 H21 118.6 . . ?
C29 C21 C17 122.7(10) . . ?
C29 C21 H21 118.6 . . ?
S1 C22 H22 123.3 . . ?
C11 C22 S1 113.4(7) . . ?
C11 C22 H22 123.3 . . ?
C7 C23 H23 120.0 . . ?
C14 C23 C7 120.0(8) . . ?
C14 C23 H23 120.0 . . ?
C18 C24 H24 119.5 . . ?
C30 C24 C18 120.9(10) . . ?
C30 C24 H24 119.5 . . ?
S1 C25 H25 123.5 . . ?
C12 C25 S1 113.1(8) . . ?
C12 C25 H25 123.5 . . ?
N3 C26 C9 112.3(7) . . ?
N3 C26 H26A 109.1 . . ?
N3 C26 H26B 109.1 . . ?
C9 C26 H26A 109.1 . . ?
C9 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C20 C27 H27 120.3 . . ?
C29 C27 C20 119.5(10) . . ?
C29 C27 H27 120.3 . . ?
C9 C28 C16 121.8(8) . . ?
C9 C28 H28 119.1 . . ?
C16 C28 H28 119.1 . . ?
C21 C29 C27 121.4(9) . . ?
C21 C29 H29 119.3 . . ?
C27 C29 H29 119.3 . . ?
C24 C30 H30 119.4 . . ?
C31 C30 C24 121.2(9) . . ?
C31 C30 H30 119.4 . . ?
C19 C31 H31 120.8 . . ?
C30 C31 C19 118.5(11) . . ?
C30 C31 H31 120.7 . . ?
N4 C32 C14 114.2(8) . . ?
N4 C32 H32A 108.7 . . ?
N4 C32 H32B 108.7 . . ?
C14 C32 H32A 108.7 . . ?
C14 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
H8A O8 H8B 104.4 . . ?

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
Co1 O1 C2 O2 23.1(10) 8_655 . . . ?
Co1 O1 C2 C3 -157.4(5) 8_655 . . . ?
Co1 O2 C2 O1 -127.4(7) . . . . ?
Co1 O2 C2 C3 53.0(10) . . . . ?
Co1 O3 C1 O4 30.3(10) 8_665 . . . ?
Co1 O3 C1 C4 -148.4(5) 8_665 . . . ?
Co1 O4 C1 O3 -126.9(7) . . . . ?
Co1 O4 C1 C4 51.8(9) . . . . ?
Co1 N1 C15 C10 170.0(8) . . . . ?
Co1 N1 C16 C28 -169.7(8) . . . . ?
Co1 N2 C5 C13 -166.6(8) 7_565 . . . ?
Co1 N2 C7 C23 167.1(8) 7_565 . . . ?
O1 C2 C3 C17 -135.0(7) . . . . ?
O1 C2 C3 C20 50.0(10) . . . . ?
O2 C2 C3 C17 44.6(10) . . . . ?
O2 C2 C3 C20 -130.4(8) . . . . ?
O3 C1 C4 C18 -133.9(8) . . . . ?
O3 C1 C4 C19 50.4(10) . . . . ?
O4 C1 C4 C18 47.3(10) . . . . ?
O4 C1 C4 C19 -128.5(8) . . . . ?
O5 C6 C11 C12 32.2(12) . . . . ?
O5 C6 C11 C22 -138.2(9) . . . . ?
N1 C16 C28 C9 1.4(16) . . . . ?
N2 C5 C13 C14 -0.6(15) . . . . ?
N2 C7 C23 C14 -0.3(16) . . . . ?
O6 C8 C12 C11 -143.1(9) . . . . ?
O6 C8 C12 C25 40.0(13) . . . . ?
C1 C4 C18 C17 10.3(11) . . . . ?
C1 C4 C18 C24 -173.1(7) . . . . ?
C1 C4 C19 C31 172.7(8) . . . . ?
N3 C6 C11 C12 -151.3(8) . . . . ?
N3 C6 C11 C22 38.3(11) . . . . ?
C2 C3 C17 C18 8.4(11) . . . . ?
C2 C3 C17 C21 -173.7(7) . . . . ?
C2 C3 C20 C27 173.6(8) . . . . ?
N4 C8 C12 C11 40.5(12) . . . . ?
N4 C8 C12 C25 -136.4(9) . . . . ?
C3 C17 C18 C4 -112.0(9) . . . . ?
C3 C17 C18 C24 71.5(11) . . . . ?
C3 C17 C21 C29 -0.1(14) . . . . ?
C3 C20 C27 C29 0.4(16) . . . . ?
C4 C18 C24 C30 -0.3(14) . . . . ?
C4 C19 C31 C30 1.3(16) . . . . ?
C5 N2 C7 C23 -0.3(13) . . . . ?
C5 C13 C14 C23 -0.1(15) . . . . ?
C5 C13 C14 C32 179.3(10) . . . . ?
C6 N3 C26 C9 98.3(9) . . . . ?
C6 C11 C12 C8 11.2(13) . . . . ?
C6 C11 C12 C25 -171.7(8) . . . . ?
C6 C11 C22 S1 171.3(7) . . . . ?
C7 N2 C5 C13 0.8(13) . . . . ?
C8 N4 C32 C14 -80.4(13) . . . . ?
C8 C12 C25 S1 178.2(7) . . . . ?
C9 C10 C15 N1 -1.3(16) . . . . ?
C10 C9 C26 N3 -134.5(8) . . . . ?
C10 C9 C28 C16 -1.6(15) . . . . ?
C11 C12 C25 S1 0.8(11) . . . . ?
C12 C11 C22 S1 -0.3(10) . . . . ?
C13 C14 C23 C7 0.5(15) . . . . ?
C13 C14 C32 N4 176.7(10) . . . . ?
C15 N1 C16 C28 -1.0(14) . . . . ?
C16 N1 C15 C10 1.0(14) . . . . ?
C17 C3 C20 C27 -1.3(13) . . . . ?
C17 C18 C24 C30 176.2(9) . . . . ?
C17 C21 C29 C27 -0.8(18) . . . . ?
C18 C4 C19 C31 -3.1(13) . . . . ?
C18 C17 C21 C29 177.8(10) . . . . ?
C18 C24 C30 C31 -1.5(16) . . . . ?
C19 C4 C18 C17 -174.0(7) . . . . ?
C19 C4 C18 C24 2.6(12) . . . . ?
C20 C3 C17 C18 -176.7(8) . . . . ?
C20 C3 C17 C21 1.1(12) . . . . ?
C20 C27 C29 C21 0.6(18) . . . . ?
C21 C17 C18 C4 70.3(11) . . . . ?
C21 C17 C18 C24 -106.2(10) . . . . ?
C22 S1 C25 C12 -0.8(9) . . . . ?
C22 C11 C12 C8 -177.4(9) . . . . ?
C22 C11 C12 C25 -0.3(11) . . . . ?
C23 C14 C32 N4 -4.0(16) . . . . ?
C24 C30 C31 C19 1.0(17) . . . . ?
C25 S1 C22 C11 0.6(8) . . . . ?
C26 N3 C6 O5 4.9(12) . . . . ?
C26 N3 C6 C11 -171.4(7) . . . . ?
C26 C9 C10 C15 -178.9(9) . . . . ?
C26 C9 C28 C16 178.8(9) . . . . ?
C28 C9 C10 C15 1.5(14) . . . . ?
C28 C9 C26 N3 45.0(12) . . . . ?
C32 N4 C8 O6 0.2(14) . . . . ?
C32 N4 C8 C12 176.5(8) . . . . ?
C32 C14 C23 C7 -178.8(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_20210521wy1_0m
_database_code_depnum_ccdc_archive 'CCDC 2180652'
loop_
_audit_author_name
_audit_author_address
wyy
;Bohai university
China
;
_audit_update_record             
;
2022-06-21 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_audit_creation_date             2021-06-11
_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         'C32 H28 N4 Ni O9 S, H2 O'
_chemical_formula_sum            'C32 H30 N4 Ni O10 S'
_chemical_formula_weight         721.37
_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'
Ni Ni 0.3393 1.1124 '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      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                   9.2921(3)
_cell_length_b                   13.1111(4)
_cell_length_c                   13.6693(5)
_cell_angle_alpha                76.7520(10)
_cell_angle_beta                 73.6660(10)
_cell_angle_gamma                80.3940(10)
_cell_volume                     1546.20(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6880
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0110
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11411
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.315
_diffrn_reflns_theta_min         1.605
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6700
_reflns_number_total             7631
_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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.042
_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)+(0.0388P)²+0.5551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0777
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C10(H10), C12(H12), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28),
  C29(H29), C30(H30), 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
Ni1 Ni 0.51703(2) 0.80461(2) 0.48722(2) 0.02108(6) Uani 1 1 d . . . . .
S1 S -0.01212(6) 0.23568(4) 1.08861(4) 0.04442(11) Uani 1 1 d . . . . .
O1 O 1.48789(12) 0.85589(8) -0.37193(7) 0.0270(2) Uani 1 1 d . . . . .
O2 O 0.72120(12) 0.85414(9) 0.40286(8) 0.0331(2) Uani 1 1 d . . . . .
O1W O 0.41494(12) 0.94672(8) 0.42735(8) 0.0277(2) Uani 1 1 d . . . . .
H1WA H 0.347654 0.970557 0.475933 0.042 Uiso 1 1 d R U . . .
H1WB H 0.478564 0.991887 0.405692 0.042 Uiso 1 1 d R U . . .
O2W O 0.63278(12) 0.66012(8) 0.54032(8) 0.0319(2) Uani 1 1 d . . . . .
H2WA H 0.621834 0.652023 0.605335 0.048 Uiso 1 1 d R U . . .
H2WB H 0.726993 0.662443 0.514255 0.048 Uiso 1 1 d R U . . .
O5 O -0.28171(14) 0.58382(9) 0.99271(9) 0.0377(3) Uani 1 1 d . . . . .
O6 O 1.53332(13) 0.70036(8) -0.27121(8) 0.0349(2) Uani 1 1 d . . . . .
O7 O 0.82248(13) 0.92873(10) 0.49564(9) 0.0380(3) Uani 1 1 d . . . . .
O8 O 0.00120(15) 0.38568(10) 0.76008(9) 0.0419(3) Uani 1 1 d . . . . .
N1 N -0.48932(14) 0.74572(9) 1.35595(9) 0.0257(2) Uani 1 1 d . . . . .
N2 N -0.42208(14) 0.47686(10) 1.12415(10) 0.0279(3) Uani 1 1 d . . . . .
H2 H -0.430875 0.414214 1.160358 0.033 Uiso 1 1 calc R U . . .
N3 N 0.31104(14) 0.73971(9) 0.56307(9) 0.0263(2) Uani 1 1 d . . . . .
N4 N -0.10438(14) 0.53871(10) 0.81188(10) 0.0297(3) Uani 1 1 d . . . . .
H4 H -0.136905 0.570539 0.863661 0.036 Uiso 1 1 calc R U . . .
O9 O 1.31910(16) 0.98805(12) 0.06929(9) 0.0519(4) Uani 1 1 d . . . . .
C1 C -0.51907(16) 0.62634(11) 1.21838(10) 0.0240(3) Uani 1 1 d . . . . .
O3W O 0.0490(2) 0.37533(19) 0.55073(13) 0.0716(5) Uani 1 1 d . . . . .
H3WA H 0.028(4) 0.376(3) 0.612(3) 0.107 Uiso 1 1 d . U . . .
C2 C 0.95997(15) 0.91432(11) 0.32475(11) 0.0236(3) Uani 1 1 d . . . . .
C3 C 1.49193(15) 0.79802(11) -0.28492(11) 0.0249(3) Uani 1 1 d . . . . .
C4 C -0.05679(16) 0.43629(12) 0.82993(11) 0.0274(3) Uani 1 1 d . . . . .
C5 C 1.44374(16) 0.84883(12) -0.19102(11) 0.0267(3) Uani 1 1 d . . . . .
C6 C 0.82462(15) 0.89686(11) 0.41598(11) 0.0239(3) Uani 1 1 d . . . . .
C7 C -0.17891(16) 0.40403(11) 1.03504(11) 0.0260(3) Uani 1 1 d . . . . .
C8 C -0.29787(17) 0.49537(11) 1.04725(11) 0.0260(3) Uani 1 1 d . . . . .
C9 C 0.04118(16) 0.64909(12) 0.65571(11) 0.0261(3) Uani 1 1 d . . . . .
C10 C 1.07176(16) 0.97206(11) 0.32744(11) 0.0261(3) Uani 1 1 d . . . . .
H10 H 1.065972 0.995636 0.387775 0.031 Uiso 1 1 calc R U . . .
C11 C -0.07301(16) 0.38149(11) 0.94078(11) 0.0265(3) Uani 1 1 d . . . . .
C12 C -0.38240(16) 0.62500(12) 1.24043(12) 0.0295(3) Uani 1 1 d . . . . .
H12 H -0.297622 0.584086 1.209254 0.035 Uiso 1 1 calc R U . . .
C13 C -0.54199(17) 0.56048(12) 1.14749(12) 0.0296(3) Uani 1 1 d . . . . .
H13A H -0.635932 0.529473 1.179554 0.036 Uiso 1 1 calc R U . . .
H13B H -0.552219 0.606605 1.082742 0.036 Uiso 1 1 calc R U . . .
C14 C 0.97372(17) 0.87721(13) 0.23483(12) 0.0308(3) Uani 1 1 d . . . . .
H14 H 0.901450 0.837089 0.232648 0.037 Uiso 1 1 calc R U . . .
C15 C 0.18112(18) 0.79832(12) 0.59479(13) 0.0335(3) Uani 1 1 d . . . . .
H15 H 0.182036 0.870677 0.586153 0.040 Uiso 1 1 calc R U . . .
C16 C 1.19992(17) 0.95868(12) 0.15206(11) 0.0296(3) Uani 1 1 d . . . . .
C17 C -0.37209(16) 0.68489(12) 1.30920(12) 0.0295(3) Uani 1 1 d . . . . .
H17 H -0.279292 0.682582 1.323403 0.035 Uiso 1 1 calc R U . . .
C18 C -0.61964(17) 0.75079(12) 1.33050(12) 0.0315(3) Uani 1 1 d . . . . .
H18 H -0.701099 0.795669 1.359393 0.038 Uiso 1 1 calc R U . . .
C19 C -0.63950(17) 0.69285(13) 1.26354(12) 0.0315(3) Uani 1 1 d . . . . .
H19 H -0.732669 0.698367 1.248875 0.038 Uiso 1 1 calc R U . . .
C20 C 0.30630(17) 0.63545(12) 0.57723(13) 0.0327(3) Uani 1 1 d . . . . .
H20 H 0.395376 0.593180 0.555436 0.039 Uiso 1 1 calc R U . . .
C21 C 0.04519(18) 0.75637(12) 0.63991(13) 0.0339(3) Uani 1 1 d . . . . .
H21 H -0.042978 0.800346 0.659458 0.041 Uiso 1 1 calc R U . . .
C22 C 1.19093(17) 0.99462(12) 0.24154(11) 0.0284(3) Uani 1 1 d . . . . .
H22 H 1.264463 1.033615 0.243808 0.034 Uiso 1 1 calc R U . . .
C23 C 0.17546(18) 0.58828(12) 0.62256(14) 0.0344(3) Uani 1 1 d . . . . .
H23 H 0.177377 0.515697 0.630874 0.041 Uiso 1 1 calc R U . . .
C24 C 1.09299(19) 0.89877(14) 0.14823(12) 0.0358(4) Uani 1 1 d . . . . .
H24 H 1.101014 0.873365 0.088508 0.043 Uiso 1 1 calc R U . . .
C25 C 1.35451(19) 0.93820(15) -0.01570(12) 0.0381(4) Uani 1 1 d . . . . .
C26 C -0.10370(17) 0.59923(13) 0.70800(12) 0.0324(3) Uani 1 1 d . . . . .
H26A H -0.188052 0.654114 0.712642 0.039 Uiso 1 1 calc R U . . .
H26B H -0.117141 0.553132 0.665719 0.039 Uiso 1 1 calc R U . . .
C27 C 1.4860(2) 0.79785(13) -0.10073(12) 0.0387(4) Uani 1 1 d . . . . .
H27 H 1.544205 0.732768 -0.098954 0.046 Uiso 1 1 calc R U . . .
C28 C -0.15742(19) 0.33010(13) 1.11938(12) 0.0350(3) Uani 1 1 d . . . . .
H28 H -0.216090 0.331206 1.186671 0.042 Uiso 1 1 calc R U . . .
C29 C 1.4421(2) 0.84334(15) -0.01331(13) 0.0454(4) Uani 1 1 d . . . . .
H29 H 1.472043 0.809547 0.046597 0.054 Uiso 1 1 calc R U . . .
C30 C 0.02150(19) 0.29217(13) 0.96049(13) 0.0358(3) Uani 1 1 d . . . . .
H30 H 0.096667 0.264962 0.909058 0.043 Uiso 1 1 calc R U . . .
C31 C 1.3570(2) 0.94520(15) -0.19206(13) 0.0409(4) Uani 1 1 d . . . . .
H31 H 1.328557 0.980310 -0.252163 0.049 Uiso 1 1 calc R U . . .
C32 C 1.3118(2) 0.99025(17) -0.10388(14) 0.0474(4) Uani 1 1 d . . . . .
H32 H 1.253027 1.055095 -0.104783 0.057 Uiso 1 1 calc R U . . .
H3WB H 0.016(10) 0.335(7) 0.542(7) 0.37(6) 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
Ni1 O1 2.1146(10) 1_456 ?
Ni1 O2 2.0464(10) . ?
Ni1 O1W 2.0467(10) . ?
Ni1 O2W 2.0979(11) . ?
Ni1 N1 2.1281(12) 1_654 ?
Ni1 N3 2.1179(12) . ?
S1 C28 1.7011(18) . ?
S1 C30 1.6995(17) . ?
O1 C3 1.2624(17) . ?
O2 C6 1.2617(17) . ?
O1W H1WA 0.8520 . ?
O1W H1WB 0.8520 . ?
O2W H2WA 0.8491 . ?
O2W H2WB 0.8501 . ?
O5 C8 1.2337(18) . ?
O6 C3 1.2604(18) . ?
O7 C6 1.2467(17) . ?
O8 C4 1.2345(18) . ?
N1 C17 1.3354(18) . ?
N1 C18 1.3384(19) . ?
N2 H2 0.8600 . ?
N2 C8 1.3379(19) . ?
N2 C13 1.4484(19) . ?
N3 C15 1.3358(19) . ?
N3 C20 1.3424(19) . ?
N4 H4 0.8600 . ?
N4 C4 1.331(2) . ?
N4 C26 1.4581(19) . ?
O9 C16 1.3757(18) . ?
O9 C25 1.3950(19) . ?
C1 C12 1.382(2) . ?
C1 C13 1.5136(19) . ?
C1 C19 1.388(2) . ?
O3W H3WA 0.81(4) . ?
O3W H3WB 0.70(9) . ?
C2 C6 1.5074(19) . ?
C2 C10 1.3966(19) . ?
C2 C14 1.3889(19) . ?
C3 C5 1.5036(19) . ?
C4 C11 1.498(2) . ?
C5 C27 1.390(2) . ?
C5 C31 1.380(2) . ?
C7 C8 1.493(2) . ?
C7 C11 1.442(2) . ?
C7 C28 1.364(2) . ?
C9 C21 1.378(2) . ?
C9 C23 1.383(2) . ?
C9 C26 1.5129(19) . ?
C10 H10 0.9300 . ?
C10 C22 1.382(2) . ?
C11 C30 1.364(2) . ?
C12 H12 0.9300 . ?
C12 C17 1.387(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14 0.9300 . ?
C14 C24 1.387(2) . ?
C15 H15 0.9300 . ?
C15 C21 1.384(2) . ?
C16 C22 1.385(2) . ?
C16 C24 1.384(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.382(2) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C23 1.377(2) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C29 1.367(3) . ?
C25 C32 1.370(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C29 1.386(2) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.392(2) . ?
C32 H32 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N1 170.78(4) 1_456 1_654 ?
O1 Ni1 N3 84.43(4) 1_456 . ?
O2 Ni1 O1 101.86(4) . 1_456 ?
O2 Ni1 O1W 88.66(4) . . ?
O2 Ni1 O2W 88.17(5) . . ?
O2 Ni1 N1 87.32(4) . 1_654 ?
O2 Ni1 N3 173.13(4) . . ?
O1W Ni1 O1 90.16(4) . 1_456 ?
O1W Ni1 O2W 176.46(4) . . ?
O1W Ni1 N1 89.20(4) . 1_654 ?
O1W Ni1 N3 94.13(4) . . ?
O2W Ni1 O1 92.04(4) . 1_456 ?
O2W Ni1 N1 89.07(4) . 1_654 ?
O2W Ni1 N3 88.85(5) . . ?
N3 Ni1 N1 86.44(5) . 1_654 ?
C30 S1 C28 91.33(8) . . ?
C3 O1 Ni1 126.46(9) . 1_654 ?
C6 O2 Ni1 138.18(9) . . ?
Ni1 O1W H1WA 109.4 . . ?
Ni1 O1W H1WB 109.4 . . ?
H1WA O1W H1WB 104.4 . . ?
Ni1 O2W H2WA 109.5 . . ?
Ni1 O2W H2WB 109.1 . . ?
H2WA O2W H2WB 104.5 . . ?
C17 N1 Ni1 121.09(10) . 1_456 ?
C17 N1 C18 117.01(12) . . ?
C18 N1 Ni1 120.62(10) . 1_456 ?
C8 N2 H2 119.4 . . ?
C8 N2 C13 121.16(13) . . ?
C13 N2 H2 119.4 . . ?
C15 N3 Ni1 123.10(10) . . ?
C15 N3 C20 117.08(13) . . ?
C20 N3 Ni1 119.76(10) . . ?
C4 N4 H4 118.6 . . ?
C4 N4 C26 122.77(13) . . ?
C26 N4 H4 118.6 . . ?
C16 O9 C25 118.91(12) . . ?
C12 C1 C13 123.35(13) . . ?
C12 C1 C19 117.28(13) . . ?
C19 C1 C13 119.37(13) . . ?
H3WA O3W H3WB 111(8) . . ?
C10 C2 C6 120.45(12) . . ?
C14 C2 C6 121.05(13) . . ?
C14 C2 C10 118.45(13) . . ?
O1 C3 C5 117.88(12) . . ?
O6 C3 O1 124.49(13) . . ?
O6 C3 C5 117.63(12) . . ?
O8 C4 N4 123.18(14) . . ?
O8 C4 C11 119.20(14) . . ?
N4 C4 C11 117.61(13) . . ?
C27 C5 C3 119.69(14) . . ?
C31 C5 C3 121.38(13) . . ?
C31 C5 C27 118.93(15) . . ?
O2 C6 C2 116.32(12) . . ?
O7 C6 O2 126.05(13) . . ?
O7 C6 C2 117.59(13) . . ?
C11 C7 C8 127.93(13) . . ?
C28 C7 C8 120.70(13) . . ?
C28 C7 C11 111.36(14) . . ?
O5 C8 N2 121.43(14) . . ?
O5 C8 C7 122.62(13) . . ?
N2 C8 C7 115.91(12) . . ?
C21 C9 C23 117.36(13) . . ?
C21 C9 C26 121.57(14) . . ?
C23 C9 C26 121.07(14) . . ?
C2 C10 H10 119.6 . . ?
C22 C10 C2 120.83(13) . . ?
C22 C10 H10 119.6 . . ?
C7 C11 C4 130.93(13) . . ?
C30 C11 C4 117.81(14) . . ?
C30 C11 C7 111.21(13) . . ?
C1 C12 H12 120.1 . . ?
C1 C12 C17 119.78(13) . . ?
C17 C12 H12 120.1 . . ?
N2 C13 C1 114.78(12) . . ?
N2 C13 H13A 108.6 . . ?
N2 C13 H13B 108.6 . . ?
C1 C13 H13A 108.6 . . ?
C1 C13 H13B 108.6 . . ?
H13A C13 H13B 107.5 . . ?
C2 C14 H14 119.3 . . ?
C24 C14 C2 121.35(14) . . ?
C24 C14 H14 119.3 . . ?
N3 C15 H15 118.5 . . ?
N3 C15 C21 123.07(14) . . ?
C21 C15 H15 118.5 . . ?
O9 C16 C22 115.48(13) . . ?
O9 C16 C24 123.60(13) . . ?
C24 C16 C22 120.91(13) . . ?
N1 C17 C12 123.00(14) . . ?
N1 C17 H17 118.5 . . ?
C12 C17 H17 118.5 . . ?
N1 C18 H18 118.3 . . ?
N1 C18 C19 123.45(13) . . ?
C19 C18 H18 118.3 . . ?
C1 C19 H19 120.3 . . ?
C18 C19 C1 119.36(14) . . ?
C18 C19 H19 120.3 . . ?
N3 C20 H20 118.5 . . ?
N3 C20 C23 122.95(14) . . ?
C23 C20 H20 118.5 . . ?
C9 C21 C15 119.67(14) . . ?
C9 C21 H21 120.2 . . ?
C15 C21 H21 120.2 . . ?
C10 C22 C16 119.46(13) . . ?
C10 C22 H22 120.3 . . ?
C16 C22 H22 120.3 . . ?
C9 C23 H23 120.1 . . ?
C20 C23 C9 119.86(14) . . ?
C20 C23 H23 120.1 . . ?
C14 C24 H24 120.5 . . ?
C16 C24 C14 118.96(13) . . ?
C16 C24 H24 120.5 . . ?
C29 C25 O9 119.84(17) . . ?
C29 C25 C32 121.08(15) . . ?
C32 C25 O9 118.81(17) . . ?
N4 C26 C9 112.37(12) . . ?
N4 C26 H26A 109.1 . . ?
N4 C26 H26B 109.1 . . ?
C9 C26 H26A 109.1 . . ?
C9 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C5 C27 H27 119.8 . . ?
C29 C27 C5 120.46(17) . . ?
C29 C27 H27 119.8 . . ?
S1 C28 H28 123.5 . . ?
C7 C28 S1 112.97(12) . . ?
C7 C28 H28 123.5 . . ?
C25 C29 C27 119.58(16) . . ?
C25 C29 H29 120.2 . . ?
C27 C29 H29 120.2 . . ?
S1 C30 H30 123.4 . . ?
C11 C30 S1 113.13(12) . . ?
C11 C30 H30 123.4 . . ?
C5 C31 H31 119.7 . . ?
C5 C31 C32 120.52(16) . . ?
C32 C31 H31 119.7 . . ?
C25 C32 C31 119.41(17) . . ?
C25 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?

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
Ni1 O1 C3 O6 9.5(2) 1_654 . . . ?
Ni1 O1 C3 C5 -170.29(9) 1_654 . . . ?
Ni1 O2 C6 O7 -4.4(3) . . . . ?
Ni1 O2 C6 C2 178.17(10) . . . . ?
Ni1 N1 C17 C12 164.41(12) 1_456 . . . ?
Ni1 N1 C18 C19 -163.84(13) 1_456 . . . ?
Ni1 N3 C15 C21 176.83(13) . . . . ?
Ni1 N3 C20 C23 -177.66(13) . . . . ?
O1 C3 C5 C27 -161.45(14) . . . . ?
O1 C3 C5 C31 19.0(2) . . . . ?
O6 C3 C5 C27 18.7(2) . . . . ?
O6 C3 C5 C31 -160.82(15) . . . . ?
O8 C4 C11 C7 -153.74(15) . . . . ?
O8 C4 C11 C30 23.3(2) . . . . ?
N1 C18 C19 C1 -0.8(3) . . . . ?
N3 C15 C21 C9 1.4(3) . . . . ?
N3 C20 C23 C9 0.0(3) . . . . ?
N4 C4 C11 C7 27.2(2) . . . . ?
N4 C4 C11 C30 -155.74(14) . . . . ?
O9 C16 C22 C10 177.72(15) . . . . ?
O9 C16 C24 C14 -177.33(17) . . . . ?
O9 C25 C29 C27 -175.33(15) . . . . ?
O9 C25 C32 C31 174.75(16) . . . . ?
C1 C12 C17 N1 -0.4(2) . . . . ?
C2 C10 C22 C16 -0.5(2) . . . . ?
C2 C14 C24 C16 -0.1(3) . . . . ?
C3 C5 C27 C29 -179.75(15) . . . . ?
C3 C5 C31 C32 179.09(16) . . . . ?
C4 N4 C26 C9 -91.32(17) . . . . ?
C4 C11 C30 S1 -178.20(11) . . . . ?
C5 C27 C29 C25 1.1(3) . . . . ?
C5 C31 C32 C25 0.2(3) . . . . ?
C6 C2 C10 C22 -175.53(13) . . . . ?
C6 C2 C14 C24 175.83(15) . . . . ?
C7 C11 C30 S1 -0.62(17) . . . . ?
C8 N2 C13 C1 -84.59(17) . . . . ?
C8 C7 C11 C4 -4.4(2) . . . . ?
C8 C7 C11 C30 178.38(14) . . . . ?
C8 C7 C28 S1 -177.79(11) . . . . ?
C10 C2 C6 O2 172.41(13) . . . . ?
C10 C2 C6 O7 -5.3(2) . . . . ?
C10 C2 C14 C24 -1.7(2) . . . . ?
C11 C7 C8 O5 -33.5(2) . . . . ?
C11 C7 C8 N2 149.00(14) . . . . ?
C11 C7 C28 S1 0.87(17) . . . . ?
C12 C1 C13 N2 14.5(2) . . . . ?
C12 C1 C19 C18 -2.4(2) . . . . ?
C13 N2 C8 O5 -0.9(2) . . . . ?
C13 N2 C8 C7 176.62(12) . . . . ?
C13 C1 C12 C17 -177.67(14) . . . . ?
C13 C1 C19 C18 178.23(14) . . . . ?
C14 C2 C6 O2 -5.0(2) . . . . ?
C14 C2 C6 O7 177.28(14) . . . . ?
C14 C2 C10 C22 2.0(2) . . . . ?
C15 N3 C20 C23 -0.3(2) . . . . ?
C16 O9 C25 C29 -83.3(2) . . . . ?
C16 O9 C25 C32 102.6(2) . . . . ?
C17 N1 C18 C19 3.4(2) . . . . ?
C18 N1 C17 C12 -2.8(2) . . . . ?
C19 C1 C12 C17 3.0(2) . . . . ?
C19 C1 C13 N2 -166.21(13) . . . . ?
C20 N3 C15 C21 -0.5(2) . . . . ?
C21 C9 C23 C20 0.9(2) . . . . ?
C21 C9 C26 N4 -109.05(17) . . . . ?
C22 C16 C24 C14 1.6(3) . . . . ?
C23 C9 C21 C15 -1.6(2) . . . . ?
C23 C9 C26 N4 70.43(19) . . . . ?
C24 C16 C22 C10 -1.3(2) . . . . ?
C25 O9 C16 C22 166.97(16) . . . . ?
C25 O9 C16 C24 -14.0(3) . . . . ?
C26 N4 C4 O8 5.1(2) . . . . ?
C26 N4 C4 C11 -175.93(12) . . . . ?
C26 C9 C21 C15 177.91(15) . . . . ?
C26 C9 C23 C20 -178.59(15) . . . . ?
C27 C5 C31 C32 -0.4(3) . . . . ?
C28 S1 C30 C11 0.94(14) . . . . ?
C28 C7 C8 O5 144.89(16) . . . . ?
C28 C7 C8 N2 -32.6(2) . . . . ?
C28 C7 C11 C4 177.01(15) . . . . ?
C28 C7 C11 C30 -0.16(18) . . . . ?
C29 C25 C32 C31 0.7(3) . . . . ?
C30 S1 C28 C7 -1.04(14) . . . . ?
C31 C5 C27 C29 -0.2(3) . . . . ?
C32 C25 C29 C27 -1.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2155859'
loop_
_audit_author_name
_audit_author_address
wang
;Bohai university
China
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_audit_creation_date             2021-05-25
_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         'C32 H28 Cd N4 O9 S, H2 O'
_chemical_formula_sum            'C32 H30 Cd N4 O10 S'
_chemical_formula_weight         775.06
_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'
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      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                   9.2776(3)
_cell_length_b                   13.4671(5)
_cell_length_c                   13.8215(5)
_cell_angle_alpha                75.8360(10)
_cell_angle_beta                 75.0890(10)
_cell_angle_gamma                79.2650(10)
_cell_volume                     1603.94(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4392
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18502
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.558
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4837
_reflns_number_total             5653
_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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5653
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.145
_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)+4.6915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0833
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H2WB-H2B
 2.1 with sigma of 0.02
3.a Free rotating group:
 O2(H2A,H2B)
3.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C18(H18A,H18B)
3.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), C1(H1A), C4(H4A), C9(H9), C10(H10), C15(H15), C16(H16),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), 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
Cd1 Cd 0.97992(4) 0.19163(2) 0.01914(2) 0.02919(9) Uani 1 1 d . . . . .
S1 S 0.50225(16) 0.76870(10) 0.41143(10) 0.0541(3) Uani 1 1 d . . . . .
O1 O 0.0177(4) 0.1471(2) 0.8633(2) 0.0382(7) Uani 1 1 d . . . . .
O1W O 1.0937(3) 0.0356(2) 0.0824(2) 0.0385(7) Uani 1 1 d . . . . .
H1WA H 1.162907 0.014712 0.035227 0.058 Uiso 1 1 d R U . . .
H1WB H 1.031518 -0.008177 0.098828 0.058 Uiso 1 1 d R U . . .
O3 O 0.7754(3) 0.4231(2) 0.5074(2) 0.0404(7) Uani 1 1 d . . . . .
O4 O 0.4988(4) 0.6146(2) 0.7356(2) 0.0456(8) Uani 1 1 d . . . . .
O5 O -0.0272(4) 0.3032(2) 0.7669(2) 0.0425(8) Uani 1 1 d . . . . .
O2W O 0.8645(4) 0.3577(3) -0.0476(3) 0.0497(9) Uani 1 1 d . . . . .
H2WA H 0.868377 0.363484 -0.111077 0.075 Uiso 1 1 d R U . . .
H2WB H 0.770347 0.363690 -0.020060 0.075 Uiso 1 1 d DR U . . .
O7 O 0.6695(4) 0.0597(3) 0.0247(3) 0.0552(9) Uani 1 1 d . . . . .
N1 N 0.6016(4) 0.4654(3) 0.6843(3) 0.0350(8) Uani 1 1 d . . . . .
H1 H 0.629402 0.435094 0.633223 0.042 Uiso 1 1 calc R U . . .
O8 O 0.1660(4) 0.0245(3) 0.4323(3) 0.0690(13) Uani 1 1 d . . . . .
O9 O 0.7498(4) 0.1560(3) 0.1043(3) 0.0608(11) Uani 1 1 d . . . . .
N2 N 0.9965(4) 0.2617(3) 0.1562(3) 0.0341(8) Uani 1 1 d . . . . .
N3 N 0.2108(4) 0.2608(3) 0.9388(3) 0.0363(9) Uani 1 1 d . . . . .
N4 N 0.9126(4) 0.5287(3) 0.3799(3) 0.0330(8) Uani 1 1 d . . . . .
H4 H 0.919402 0.590184 0.343725 0.040 Uiso 1 1 calc R U . . .
C1 C 0.4154(5) 0.0279(3) 0.1847(3) 0.0343(10) Uani 1 1 d . . . . .
H1A H 0.422981 0.001262 0.127275 0.041 Uiso 1 1 calc R U . . .
C2 C 0.0570(5) 0.1603(3) 0.6855(3) 0.0322(10) Uani 1 1 d . . . . .
C3 C 1.0187(4) 0.3829(3) 0.2888(3) 0.0281(9) Uani 1 1 d . . . . .
C4 C 1.1436(5) 0.3255(4) 0.2406(3) 0.0388(11) Uani 1 1 d . . . . .
H4A H 1.238073 0.326812 0.251327 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4702(5) 0.3535(3) 0.8399(3) 0.0316(10) Uani 1 1 d . . . . .
C6 C 0.0121(4) 0.2075(3) 0.7785(3) 0.0310(9) Uani 1 1 d . . . . .
C7 C 0.5671(5) 0.6223(3) 0.5572(3) 0.0307(9) Uani 1 1 d . . . . .
C8 C 0.6099(5) 0.4042(4) 0.7855(3) 0.0401(11) Uani 1 1 d . . . . .
H8A H 0.625521 0.448308 0.826809 0.048 Uiso 1 1 calc R U . . .
H8B H 0.696115 0.351048 0.779319 0.048 Uiso 1 1 calc R U . . .
C9 C 0.2974(5) 0.0093(3) 0.2671(3) 0.0366(10) Uani 1 1 d . . . . .
H9 H 0.225591 -0.029768 0.265579 0.044 Uiso 1 1 calc R U . . .
C10 C 0.8824(5) 0.3754(3) 0.2705(3) 0.0369(10) Uani 1 1 d . . . . .
H10 H 0.794583 0.411362 0.302378 0.044 Uiso 1 1 calc R U . . .
C11 C 0.6710(5) 0.6009(3) 0.4648(3) 0.0296(9) Uani 1 1 d . . . . .
C12 C 0.2856(5) 0.0489(4) 0.3523(3) 0.0384(11) Uani 1 1 d . . . . .
C13 C 0.5241(5) 0.0861(3) 0.1857(3) 0.0308(9) Uani 1 1 d . . . . .
C14 C 0.7891(5) 0.5106(3) 0.4533(3) 0.0305(9) Uani 1 1 d . . . . .
C15 C 0.4730(5) 0.7107(4) 0.5375(3) 0.0412(11) Uani 1 1 d . . . . .
H15 H 0.399454 0.737087 0.588039 0.049 Uiso 1 1 calc R U . . .
C16 C 0.6454(5) 0.6755(4) 0.3823(3) 0.0427(11) Uani 1 1 d . . . . .
H16 H 0.701538 0.675124 0.316076 0.051 Uiso 1 1 calc R U . . .
C17 C 0.5534(4) 0.5655(3) 0.6668(3) 0.0323(10) Uani 1 1 d . . . . .
C18 C 1.0350(5) 0.4472(3) 0.3598(3) 0.0337(10) Uani 1 1 d . . . . .
H18A H 1.045506 0.401626 0.424496 0.040 Uiso 1 1 calc R U . . .
H18B H 1.127293 0.478025 0.330749 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6590(5) 0.1014(3) 0.0970(3) 0.0364(10) Uani 1 1 d . . . . .
C20 C 1.1277(5) 0.2666(4) 0.1767(3) 0.0433(12) Uani 1 1 d . . . . .
H20 H 1.213285 0.227837 0.145959 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3334(5) 0.4114(4) 0.8673(4) 0.0430(11) Uani 1 1 d . . . . .
H21 H 0.325709 0.483099 0.852673 0.052 Uiso 1 1 calc R U . . .
C22 C 0.0042(6) 0.2094(4) 0.5985(3) 0.0458(12) Uani 1 1 d . . . . .
H22 H -0.057472 0.272411 0.597055 0.055 Uiso 1 1 calc R U . . .
C23 C 0.8760(5) 0.3151(4) 0.2054(3) 0.0392(11) Uani 1 1 d . . . . .
H23 H 0.782314 0.311152 0.194937 0.047 Uiso 1 1 calc R U . . .
C24 C 0.3896(5) 0.1088(4) 0.3547(3) 0.0428(12) Uani 1 1 d . . . . .
H24 H 0.380402 0.136518 0.411660 0.051 Uiso 1 1 calc R U . . .
C25 C 0.1469(5) 0.0669(4) 0.6853(4) 0.0475(12) Uani 1 1 d . . . . .
H25 H 0.181147 0.032402 0.743805 0.057 Uiso 1 1 calc R U . . .
C26 C 0.4740(5) 0.2475(3) 0.8639(3) 0.0412(11) Uani 1 1 d . . . . .
H26 H 0.564038 0.205222 0.847043 0.049 Uiso 1 1 calc R U . . .
C27 C 0.5079(5) 0.1267(4) 0.2709(3) 0.0391(11) Uani 1 1 d . . . . .
H27 H 0.578170 0.167233 0.272033 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2084(5) 0.3636(4) 0.9161(4) 0.0447(12) Uani 1 1 d . . . . .
H28 H 0.117445 0.404548 0.934325 0.054 Uiso 1 1 calc R U . . .
C29 C 0.3435(5) 0.2045(4) 0.9130(4) 0.0443(12) Uani 1 1 d . . . . .
H29 H 0.348478 0.132937 0.928817 0.053 Uiso 1 1 calc R U . . .
C30 C 0.1342(6) 0.0731(4) 0.5152(3) 0.0478(13) Uani 1 1 d . . . . .
C31 C 0.1873(6) 0.0230(4) 0.6001(4) 0.0550(14) Uani 1 1 d . . . . .
H31 H 0.249847 -0.039612 0.600622 0.066 Uiso 1 1 calc R U . . .
C32 C 0.0436(7) 0.1642(4) 0.5133(3) 0.0559(15) Uani 1 1 d . . . . .
H32 H 0.007430 0.196782 0.455015 0.067 Uiso 1 1 calc R U . . .
O2 O 0.5560(5) 0.3828(4) 0.0515(3) 0.0879(14) Uani 1 1 d G . . . .
H2A H 0.538014 0.391745 0.112506 0.132 Uiso 1 1 d G U . . .
H2B H 0.560084 0.317938 0.058084 0.132 Uiso 1 1 d DG 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
Cd1 O1 2.299(3) 1_654 ?
Cd1 O1W 2.246(3) . ?
Cd1 O2W 2.367(3) . ?
Cd1 O9 2.233(3) . ?
Cd1 N2 2.362(3) . ?
Cd1 N3 2.388(3) 1_654 ?
S1 C15 1.701(5) . ?
S1 C16 1.689(5) . ?
O1 C6 1.259(5) . ?
O1W H1WA 0.8503 . ?
O1W H1WB 0.8511 . ?
O3 C14 1.241(5) . ?
O4 C17 1.238(5) . ?
O5 C6 1.255(5) . ?
O2W H2WA 0.8540 . ?
O2W H2WB 0.8552 . ?
O7 C19 1.235(5) . ?
N1 H1 0.8600 . ?
N1 C8 1.453(5) . ?
N1 C17 1.322(5) . ?
O8 C12 1.374(5) . ?
O8 C30 1.396(5) . ?
O9 C19 1.254(5) . ?
N2 C20 1.335(5) . ?
N2 C23 1.333(5) . ?
N3 C28 1.340(6) . ?
N3 C29 1.333(6) . ?
N4 H4 0.8600 . ?
N4 C14 1.336(5) . ?
N4 C18 1.447(5) . ?
C1 H1A 0.9300 . ?
C1 C9 1.371(6) . ?
C1 C13 1.393(6) . ?
C2 C6 1.502(5) . ?
C2 C22 1.384(6) . ?
C2 C25 1.374(6) . ?
C3 C4 1.380(6) . ?
C3 C10 1.378(6) . ?
C3 C18 1.508(5) . ?
C4 H4A 0.9300 . ?
C4 C20 1.373(6) . ?
C5 C8 1.512(6) . ?
C5 C21 1.375(6) . ?
C5 C26 1.379(6) . ?
C7 C11 1.444(5) . ?
C7 C15 1.353(6) . ?
C7 C17 1.505(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C12 1.379(6) . ?
C10 H10 0.9300 . ?
C10 C23 1.370(6) . ?
C11 C14 1.488(6) . ?
C11 C16 1.363(6) . ?
C12 C24 1.379(6) . ?
C13 C19 1.515(6) . ?
C13 C27 1.379(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C28 1.370(6) . ?
C22 H22 0.9300 . ?
C22 C32 1.392(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C27 1.382(6) . ?
C25 H25 0.9300 . ?
C25 C31 1.380(6) . ?
C26 H26 0.9300 . ?
C26 C29 1.381(6) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.365(7) . ?
C30 C32 1.351(7) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
O2 H2A 0.8499 . ?
O2 H2B 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 Cd1 O2W 89.99(11) 1_654 . ?
O1 Cd1 N2 164.63(11) 1_654 . ?
O1 Cd1 N3 81.74(11) 1_654 1_654 ?
O1W Cd1 O1 90.37(10) . 1_654 ?
O1W Cd1 O2W 178.81(12) . . ?
O1W Cd1 N2 92.84(11) . . ?
O1W Cd1 N3 93.99(12) . 1_654 ?
O2W Cd1 N3 84.93(12) . 1_654 ?
O9 Cd1 O1 106.05(12) . 1_654 ?
O9 Cd1 O1W 93.92(13) . . ?
O9 Cd1 O2W 87.08(14) . . ?
O9 Cd1 N2 88.73(12) . . ?
O9 Cd1 N3 168.86(13) . 1_654 ?
N2 Cd1 O2W 86.52(12) . . ?
N2 Cd1 N3 83.05(12) . 1_654 ?
C16 S1 C15 90.9(2) . . ?
C6 O1 Cd1 127.0(3) . 1_456 ?
Cd1 O1W H1WA 109.4 . . ?
Cd1 O1W H1WB 109.2 . . ?
H1WA O1W H1WB 104.5 . . ?
Cd1 O2W H2WA 109.7 . . ?
Cd1 O2W H2WB 109.6 . . ?
H2WA O2W H2WB 104.3 . . ?
C8 N1 H1 118.4 . . ?
C17 N1 H1 118.4 . . ?
C17 N1 C8 123.2(4) . . ?
C12 O8 C30 119.2(3) . . ?
C19 O9 Cd1 135.6(3) . . ?
C20 N2 Cd1 122.7(3) . . ?
C23 N2 Cd1 120.4(3) . . ?
C23 N2 C20 115.9(4) . . ?
C28 N3 Cd1 118.5(3) . 1_456 ?
C29 N3 Cd1 124.8(3) . 1_456 ?
C29 N3 C28 116.8(4) . . ?
C14 N4 H4 119.3 . . ?
C14 N4 C18 121.5(4) . . ?
C18 N4 H4 119.3 . . ?
C9 C1 H1A 119.5 . . ?
C9 C1 C13 121.0(4) . . ?
C13 C1 H1A 119.5 . . ?
C22 C2 C6 120.1(4) . . ?
C25 C2 C6 121.4(4) . . ?
C25 C2 C22 118.5(4) . . ?
C4 C3 C18 120.1(4) . . ?
C10 C3 C4 116.6(4) . . ?
C10 C3 C18 123.3(4) . . ?
C3 C4 H4A 120.1 . . ?
C20 C4 C3 119.7(4) . . ?
C20 C4 H4A 120.1 . . ?
C21 C5 C8 121.2(4) . . ?
C21 C5 C26 117.0(4) . . ?
C26 C5 C8 121.7(4) . . ?
O1 C6 C2 116.9(4) . . ?
O5 C6 O1 124.6(4) . . ?
O5 C6 C2 118.5(4) . . ?
C11 C7 C17 130.7(4) . . ?
C15 C7 C11 111.3(4) . . ?
C15 C7 C17 117.9(4) . . ?
N1 C8 C5 113.2(4) . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C5 C8 H8A 108.9 . . ?
C5 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C1 C9 H9 120.1 . . ?
C1 C9 C12 119.7(4) . . ?
C12 C9 H9 120.1 . . ?
C3 C10 H10 119.9 . . ?
C23 C10 C3 120.1(4) . . ?
C23 C10 H10 119.9 . . ?
C7 C11 C14 128.1(4) . . ?
C16 C11 C7 110.6(4) . . ?
C16 C11 C14 121.3(4) . . ?
O8 C12 C9 115.9(4) . . ?
O8 C12 C24 123.5(4) . . ?
C24 C12 C9 120.7(4) . . ?
C1 C13 C19 120.8(4) . . ?
C27 C13 C1 118.2(4) . . ?
C27 C13 C19 121.0(4) . . ?
O3 C14 N4 121.2(4) . . ?
O3 C14 C11 122.9(4) . . ?
N4 C14 C11 115.9(4) . . ?
S1 C15 H15 123.3 . . ?
C7 C15 S1 113.4(3) . . ?
C7 C15 H15 123.3 . . ?
S1 C16 H16 123.1 . . ?
C11 C16 S1 113.7(3) . . ?
C11 C16 H16 123.1 . . ?
O4 C17 N1 123.5(4) . . ?
O4 C17 C7 118.7(4) . . ?
N1 C17 C7 117.8(4) . . ?
N4 C18 C3 115.7(3) . . ?
N4 C18 H18A 108.4 . . ?
N4 C18 H18B 108.4 . . ?
C3 C18 H18A 108.4 . . ?
C3 C18 H18B 108.4 . . ?
H18A C18 H18B 107.4 . . ?
O7 C19 O9 126.2(4) . . ?
O7 C19 C13 117.7(4) . . ?
O9 C19 C13 116.1(4) . . ?
N2 C20 C4 123.9(4) . . ?
N2 C20 H20 118.1 . . ?
C4 C20 H20 118.1 . . ?
C5 C21 H21 119.9 . . ?
C28 C21 C5 120.1(4) . . ?
C28 C21 H21 119.9 . . ?
C2 C22 H22 120.1 . . ?
C2 C22 C32 119.9(5) . . ?
C32 C22 H22 120.1 . . ?
N2 C23 C10 123.7(4) . . ?
N2 C23 H23 118.1 . . ?
C10 C23 H23 118.1 . . ?
C12 C24 H24 120.6 . . ?
C12 C24 C27 118.8(4) . . ?
C27 C24 H24 120.6 . . ?
C2 C25 H25 119.3 . . ?
C2 C25 C31 121.5(5) . . ?
C31 C25 H25 119.3 . . ?
C5 C26 H26 120.1 . . ?
C5 C26 C29 119.8(4) . . ?
C29 C26 H26 120.1 . . ?
C13 C27 C24 121.6(4) . . ?
C13 C27 H27 119.2 . . ?
C24 C27 H27 119.2 . . ?
N3 C28 C21 123.2(4) . . ?
N3 C28 H28 118.4 . . ?
C21 C28 H28 118.4 . . ?
N3 C29 C26 123.1(4) . . ?
N3 C29 H29 118.5 . . ?
C26 C29 H29 118.5 . . ?
C31 C30 O8 118.6(5) . . ?
C32 C30 O8 120.1(5) . . ?
C32 C30 C31 121.2(4) . . ?
C25 C31 H31 120.5 . . ?
C30 C31 C25 118.9(5) . . ?
C30 C31 H31 120.5 . . ?
C22 C32 H32 120.0 . . ?
C30 C32 C22 120.0(5) . . ?
C30 C32 H32 120.0 . . ?
H2A O2 H2B 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
Cd1 O1 C6 O5 -5.9(6) 1_456 . . . ?
Cd1 O1 C6 C2 173.7(3) 1_456 . . . ?
Cd1 O9 C19 O7 -10.9(8) . . . . ?
Cd1 O9 C19 C13 169.3(3) . . . . ?
Cd1 N2 C20 C4 165.6(4) . . . . ?
Cd1 N2 C23 C10 -166.1(4) . . . . ?
Cd1 N3 C28 C21 -178.0(4) 1_456 . . . ?
Cd1 N3 C29 C26 178.1(4) 1_456 . . . ?
O8 C12 C24 C27 178.5(5) . . . . ?
O8 C30 C31 C25 -175.1(4) . . . . ?
O8 C30 C32 C22 175.9(4) . . . . ?
C1 C9 C12 O8 -178.5(4) . . . . ?
C1 C9 C12 C24 1.3(7) . . . . ?
C1 C13 C19 O7 -0.7(7) . . . . ?
C1 C13 C19 O9 179.2(4) . . . . ?
C1 C13 C27 C24 1.6(7) . . . . ?
C2 C22 C32 C30 -0.6(7) . . . . ?
C2 C25 C31 C30 -1.3(8) . . . . ?
C3 C4 C20 N2 1.0(8) . . . . ?
C3 C10 C23 N2 -0.5(7) . . . . ?
C4 C3 C10 C23 -1.4(6) . . . . ?
C4 C3 C18 N4 160.6(4) . . . . ?
C5 C21 C28 N3 -0.6(8) . . . . ?
C5 C26 C29 N3 0.3(7) . . . . ?
C6 C2 C22 C32 -178.6(4) . . . . ?
C6 C2 C25 C31 179.5(4) . . . . ?
C7 C11 C14 O3 32.4(6) . . . . ?
C7 C11 C14 N4 -148.1(4) . . . . ?
C7 C11 C16 S1 -0.3(5) . . . . ?
C8 N1 C17 O4 -6.5(6) . . . . ?
C8 N1 C17 C7 173.1(3) . . . . ?
C8 C5 C21 C28 179.7(4) . . . . ?
C8 C5 C26 C29 -179.6(4) . . . . ?
C9 C1 C13 C19 176.5(4) . . . . ?
C9 C1 C13 C27 -1.6(7) . . . . ?
C9 C12 C24 C27 -1.3(8) . . . . ?
C10 C3 C4 C20 1.2(7) . . . . ?
C10 C3 C18 N4 -21.2(6) . . . . ?
C11 C7 C15 S1 1.0(5) . . . . ?
C11 C7 C17 O4 152.8(4) . . . . ?
C11 C7 C17 N1 -26.8(6) . . . . ?
C12 O8 C30 C31 -96.9(6) . . . . ?
C12 O8 C30 C32 87.8(6) . . . . ?
C12 C24 C27 C13 -0.2(8) . . . . ?
C13 C1 C9 C12 0.1(7) . . . . ?
C14 N4 C18 C3 85.2(5) . . . . ?
C14 C11 C16 S1 177.8(3) . . . . ?
C15 S1 C16 C11 0.7(4) . . . . ?
C15 C7 C11 C14 -178.3(4) . . . . ?
C15 C7 C11 C16 -0.5(5) . . . . ?
C15 C7 C17 O4 -24.3(6) . . . . ?
C15 C7 C17 N1 156.0(4) . . . . ?
C16 S1 C15 C7 -1.0(4) . . . . ?
C16 C11 C14 O3 -145.2(4) . . . . ?
C16 C11 C14 N4 34.3(6) . . . . ?
C17 N1 C8 C5 92.9(5) . . . . ?
C17 C7 C11 C14 4.4(7) . . . . ?
C17 C7 C11 C16 -177.8(4) . . . . ?
C17 C7 C15 S1 178.7(3) . . . . ?
C18 N4 C14 O3 0.4(6) . . . . ?
C18 N4 C14 C11 -179.2(3) . . . . ?
C18 C3 C4 C20 179.5(4) . . . . ?
C18 C3 C10 C23 -179.7(4) . . . . ?
C19 C13 C27 C24 -176.5(4) . . . . ?
C20 N2 C23 C10 2.5(7) . . . . ?
C21 C5 C8 N1 -64.6(6) . . . . ?
C21 C5 C26 C29 0.2(7) . . . . ?
C22 C2 C6 O1 156.2(4) . . . . ?
C22 C2 C6 O5 -24.2(6) . . . . ?
C22 C2 C25 C31 1.5(7) . . . . ?
C23 N2 C20 C4 -2.7(7) . . . . ?
C25 C2 C6 O1 -21.8(6) . . . . ?
C25 C2 C6 O5 157.8(4) . . . . ?
C25 C2 C22 C32 -0.5(7) . . . . ?
C26 C5 C8 N1 115.2(5) . . . . ?
C26 C5 C21 C28 -0.1(7) . . . . ?
C27 C13 C19 O7 177.3(4) . . . . ?
C27 C13 C19 O9 -2.8(7) . . . . ?
C28 N3 C29 C26 -0.9(7) . . . . ?
C29 N3 C28 C21 1.1(7) . . . . ?
C30 O8 C12 C9 -171.1(5) . . . . ?
C30 O8 C12 C24 9.1(8) . . . . ?
C31 C30 C32 C22 0.8(8) . . . . ?
C32 C30 C31 C25 0.1(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 2155858'
loop_
_audit_author_name
_audit_author_address
wang
;Bohai university
China
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_audit_creation_date             2021-11-30
_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         
'2(C16 H12 N2 O3 S0.5 Zn0.5), 1.25(H2 O), 0.5(H O)'
_chemical_formula_sum            'C32 H27.75 N4 O8 S Zn'
_chemical_formula_weight         693.76
_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      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                   13.0347(6)
_cell_length_b                   15.9789(8)
_cell_length_c                   16.0282(7)
_cell_angle_alpha                70.5350(10)
_cell_angle_beta                 79.2800(10)
_cell_angle_gamma                87.9250(10)
_cell_volume                     3091.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4800
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1431
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23072
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.408
_diffrn_reflns_theta_min         1.352
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9247
_reflns_number_total             15396
_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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_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         0.765
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         15396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.005
_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)+(0.0434P)²+0.7447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1131
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O16(0.5) H16A(0.5) H16B(0.5)
3.a Free rotating group:
 O13(H13A,H13B), O14(H14A,H14B), O15(H15), O16(H16A,H16B)
3.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C49(H49A,H49B), C56(H56A,H56B), C60(H60A,H60B)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), N7(H7), N8(H8), C4(H4), C7(H7A), C10(H10), C21(H21), C22(H22),
  C25(H25), C26(H26), C28(H28), C29(H29), C31(H31), C33(H33), C36(H36),
 C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53),
 C54(H54), C55(H55), C57(H57), C58(H58), C59(H59), C61(H61), C62(H62), C63(H63),
  C64(H64)
;
_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 0.29815(2) 0.44483(2) 0.76421(2) 0.04187(9) Uani 1 1 d . . . . .
Zn2 Zn 0.32283(2) 0.95024(2) 0.73952(2) 0.04147(9) Uani 1 1 d . . . . .
S1 S 0.81225(8) 0.41926(6) 0.83173(7) 0.0728(3) Uani 1 1 d . . . . .
S2 S -0.18909(8) -0.05962(6) 0.75651(8) 0.0830(3) Uani 1 1 d . . . . .
O1 O 0.26855(14) 1.04026(12) 0.64440(12) 0.0434(4) Uani 1 1 d . . . . .
O2 O 0.40072(14) 0.51997(13) 0.66657(12) 0.0458(5) Uani 1 1 d . . . . .
O3 O 0.20853(14) 0.46544(13) 0.86463(12) 0.0472(5) Uani 1 1 d . . . . .
O4 O 0.38033(14) 0.96495(12) 0.83614(12) 0.0462(5) Uani 1 1 d . . . . .
O5 O 0.12775(15) 1.11524(15) 0.61331(13) 0.0585(6) Uani 1 1 d . . . . .
O6 O 0.75416(15) 0.70572(14) 0.87175(14) 0.0579(6) Uani 1 1 d . . . . .
N1 N 1.19548(16) 0.87204(14) 0.80931(14) 0.0378(5) Uani 1 1 d . . . . .
N2 N 0.90187(16) 0.64709(15) 0.91946(14) 0.0405(5) Uani 1 1 d . . . . .
H2 H 0.944428 0.604204 0.922692 0.049 Uiso 1 1 calc R U . . .
O7 O 0.86449(15) 0.73440(14) 0.67552(15) 0.0617(6) Uani 1 1 d . . . . .
N3 N 0.44338(17) 0.89412(15) 0.68112(15) 0.0442(5) Uani 1 1 d . . . . .
N4 N -0.60614(17) 0.35417(15) 0.82929(15) 0.0420(5) Uani 1 1 d . . . . .
N5 N 0.72847(17) 0.68587(16) 0.63285(15) 0.0456(6) Uani 1 1 d . . . . .
H5 H 0.692051 0.640190 0.637481 0.055 Uiso 1 1 calc R U . . .
N6 N 0.19787(17) 0.40492(14) 0.70233(15) 0.0424(5) Uani 1 1 d . . . . .
O8 O -0.18006(16) 0.17984(15) 0.87680(16) 0.0666(6) Uani 1 1 d . . . . .
O9 O 0.08205(17) 0.54118(17) 0.91477(14) 0.0745(7) Uani 1 1 d . . . . .
O10 O -0.21242(17) 0.25782(15) 0.67935(16) 0.0697(7) Uani 1 1 d . . . . .
N7 N -0.34400(17) 0.12036(15) 0.91393(16) 0.0486(6) Uani 1 1 d . . . . .
H7 H -0.382846 0.079092 0.911664 0.058 Uiso 1 1 calc R U . . .
O11 O 0.50779(17) 1.01463(15) 0.88087(16) 0.0730(7) Uani 1 1 d . . . . .
N8 N -0.05036(18) 0.22537(17) 0.62026(16) 0.0538(6) Uani 1 1 d . . . . .
H8 H -0.009130 0.183252 0.615618 0.065 Uiso 1 1 calc R U . . .
O12 O 0.55762(16) 0.5820(2) 0.63138(16) 0.0881(9) Uani 1 1 d . . . . .
C1 C 0.1898(2) 1.08553(18) 0.66368(18) 0.0400(6) Uani 1 1 d . . . . .
C2 C 1.01822(19) 0.76854(17) 0.90653(17) 0.0381(6) Uani 1 1 d . . . . .
C3 C 0.82125(19) 0.64923(18) 0.87841(17) 0.0380(6) Uani 1 1 d . . . . .
C4 C 1.1294(2) 0.84534(18) 0.76786(18) 0.0441(7) Uani 1 1 d . . . . .
H4 H 1.144131 0.861647 0.705413 0.053 Uiso 1 1 calc R U . . .
C5 C 0.17412(19) 1.09879(17) 0.75443(17) 0.0373(6) Uani 1 1 d . . . . .
C6 C 0.2552(2) 1.12519(17) 0.78611(17) 0.0380(6) Uani 1 1 d . . . . .
C7 C 1.0410(2) 0.79490(18) 0.81397(18) 0.0432(7) Uani 1 1 d . . . . .
H7A H 0.996379 0.778475 0.782734 0.052 Uiso 1 1 calc R U . . .
C8 C 0.3548(2) 0.62752(17) 0.78827(18) 0.0395(6) Uani 1 1 d . . . . .
C9 C 0.81844(19) 0.57477(17) 0.84187(17) 0.0381(6) Uani 1 1 d . . . . .
C10 C -0.5172(2) 0.33472(19) 0.78358(19) 0.0467(7) Uani 1 1 d . . . . .
H10 H -0.503136 0.360419 0.721223 0.056 Uiso 1 1 calc R U . . .
C11 C -0.4652(2) 0.23924(18) 0.91717(18) 0.0419(6) Uani 1 1 d . . . . .
C12 C 0.44924(19) 0.59083(18) 0.76380(17) 0.0398(6) Uani 1 1 d . . . . .
C13 C 0.2723(2) 0.64787(17) 0.73182(17) 0.0391(6) Uani 1 1 d . . . . .
C14 C -0.2450(2) 0.12910(19) 0.8708(2) 0.0461(7) Uani 1 1 d . . . . .
C15 C 0.3598(2) 1.15348(17) 0.72860(17) 0.0379(6) Uani 1 1 d . . . . .
C16 C 0.1511(2) 0.5338(2) 0.85527(18) 0.0442(7) Uani 1 1 d . . . . .
C17 C 0.80173(19) 0.67500(19) 0.68357(18) 0.0421(6) Uani 1 1 d . . . . .
C18 C 0.17342(19) 0.60646(18) 0.76559(17) 0.0380(6) Uani 1 1 d . . . . .
C19 C 0.4508(2) 1.11001(18) 0.75005(18) 0.0409(6) Uani 1 1 d . . . . .
C20 C 0.80347(18) 0.58605(18) 0.75297(18) 0.0390(6) Uani 1 1 d . . . . .
C21 C 1.0861(2) 0.79689(18) 0.94965(18) 0.0431(6) Uani 1 1 d . . . . .
H21 H 1.073176 0.781022 1.012064 0.052 Uiso 1 1 calc R U . . .
C22 C 1.1727(2) 0.84861(18) 0.89922(18) 0.0416(6) Uani 1 1 d . . . . .
H22 H 1.217007 0.868049 0.928644 0.050 Uiso 1 1 calc R U . . .
C23 C 0.4719(2) 0.5633(2) 0.68136(19) 0.0488(7) Uani 1 1 d . . . . .
C24 C 0.4473(2) 1.02535(18) 0.82868(19) 0.0432(7) Uani 1 1 d . . . . .
C25 C -0.4456(2) 0.27839(19) 0.82478(19) 0.0480(7) Uani 1 1 d . . . . .
H25 H -0.384449 0.266756 0.790636 0.058 Uiso 1 1 calc R U . . .
C26 C -0.6247(2) 0.31735(19) 0.91896(19) 0.0461(7) Uani 1 1 d . . . . .
H26 H -0.685549 0.331308 0.951745 0.055 Uiso 1 1 calc R U . . .
C27 C 0.6164(2) 0.81519(18) 0.60944(18) 0.0435(7) Uani 1 1 d . . . . .
C28 C 0.5106(2) 0.8476(2) 0.7322(2) 0.0526(8) Uani 1 1 d . . . . .
H28 H 0.498443 0.842140 0.792818 0.063 Uiso 1 1 calc R U . . .
C29 C 0.5483(2) 0.86391(19) 0.55668(19) 0.0480(7) Uani 1 1 d . . . . .
H29 H 0.559599 0.871366 0.495578 0.058 Uiso 1 1 calc R U . . .
C30 C 0.0589(2) 0.34768(19) 0.61929(19) 0.0457(7) Uani 1 1 d . . . . .
C31 C 0.5959(2) 0.8079(2) 0.69948(19) 0.0518(8) Uani 1 1 d . . . . .
H31 H 0.639999 0.776114 0.737621 0.062 Uiso 1 1 calc R U . . .
C32 C -0.2182(2) 0.07308(19) 0.8128(2) 0.0466(7) Uani 1 1 d . . . . .
C33 C -0.5572(2) 0.25963(19) 0.96444(19) 0.0475(7) Uani 1 1 d . . . . .
H33 H -0.573242 0.234359 1.026790 0.057 Uiso 1 1 calc R U . . .
C34 C -0.1457(2) 0.2037(2) 0.6719(2) 0.0492(7) Uani 1 1 d . . . . .
C35 C -0.1663(2) 0.10676(19) 0.7214(2) 0.0469(7) Uani 1 1 d . . . . .
C36 C 0.3377(2) 0.6474(2) 0.8679(2) 0.0521(8) Uani 1 1 d . . . . .
H36 H 0.275116 0.672371 0.884786 0.063 Uiso 1 1 calc R U . . .
C37 C 0.1192(2) 0.34764(19) 0.75004(19) 0.0495(7) Uani 1 1 d . . . . .
H37 H 0.111756 0.326757 0.812440 0.059 Uiso 1 1 calc R U . . .
C38 C 0.2358(2) 1.1289(2) 0.87324(19) 0.0498(7) Uani 1 1 d . . . . .
H38 H 0.289533 1.145806 0.895690 0.060 Uiso 1 1 calc R U . . .
C39 C 0.4635(2) 0.90151(19) 0.5944(2) 0.0489(7) Uani 1 1 d . . . . .
H39 H 0.418227 0.933559 0.557638 0.059 Uiso 1 1 calc R U . . .
C40 C 0.9216(2) 0.7122(2) 0.95846(19) 0.0515(8) Uani 1 1 d . . . . .
H40A H 0.930245 0.682516 1.020169 0.062 Uiso 1 1 calc R U . . .
H40B H 0.861917 0.750149 0.959398 0.062 Uiso 1 1 calc R U . . .
C41 C 0.0751(2) 1.07957(19) 0.80846(19) 0.0475(7) Uani 1 1 d . . . . .
H41 H 0.020419 1.063643 0.786352 0.057 Uiso 1 1 calc R U . . .
C42 C 0.0488(2) 0.31808(19) 0.71151(19) 0.0499(7) Uani 1 1 d . . . . .
H42 H -0.005171 0.278473 0.747359 0.060 Uiso 1 1 calc R U . . .
C43 C 0.5239(2) 0.5749(2) 0.8189(2) 0.0523(8) Uani 1 1 d . . . . .
H43 H 0.587149 0.550753 0.802146 0.063 Uiso 1 1 calc R U . . .
C44 C 0.3683(2) 1.22953(19) 0.65233(19) 0.0494(7) Uani 1 1 d . . . . .
H44 H 0.308313 1.259681 0.637600 0.059 Uiso 1 1 calc R U . . .
C45 C 0.0577(2) 1.0840(2) 0.8942(2) 0.0563(8) Uani 1 1 d . . . . .
H45 H -0.008484 1.070765 0.929941 0.068 Uiso 1 1 calc R U . . .
C46 C 0.4118(2) 0.6308(2) 0.9221(2) 0.0608(9) Uani 1 1 d . . . . .
H46 H 0.398640 0.644125 0.975242 0.073 Uiso 1 1 calc R U . . .
C47 C 0.1377(2) 1.1080(2) 0.9270(2) 0.0581(8) Uani 1 1 d . . . . .
H47 H 0.126161 1.110144 0.985216 0.070 Uiso 1 1 calc R U . . .
C48 C 0.0967(2) 0.6315(2) 0.71311(19) 0.0525(8) Uani 1 1 d . . . . .
H48 H 0.030212 0.605266 0.735345 0.063 Uiso 1 1 calc R U . . .
C49 C 0.7077(2) 0.7710(2) 0.57050(19) 0.0554(8) Uani 1 1 d . . . . .
H49A H 0.693749 0.762880 0.516301 0.066 Uiso 1 1 calc R U . . .
H49B H 0.769302 0.809547 0.553776 0.066 Uiso 1 1 calc R U . . .
C50 C 0.2054(2) 0.4351(2) 0.6137(2) 0.0588(8) Uani 1 1 d . . . . .
H50 H 0.258556 0.476261 0.579467 0.071 Uiso 1 1 calc R U . . .
C51 C 0.5467(2) 1.1430(2) 0.6959(2) 0.0544(8) Uani 1 1 d . . . . .
H51 H 0.607523 1.114257 0.710617 0.065 Uiso 1 1 calc R U . . .
C52 C 0.8248(2) 0.4884(2) 0.8910(2) 0.0552(8) Uani 1 1 d . . . . .
H52 H 0.834913 0.468798 0.950289 0.066 Uiso 1 1 calc R U . . .
C53 C 0.4636(3) 1.2608(2) 0.5986(2) 0.0605(9) Uani 1 1 d . . . . .
H53 H 0.467558 1.310798 0.547386 0.073 Uiso 1 1 calc R U . . .
C54 C 0.5055(2) 0.5944(2) 0.8976(2) 0.0621(9) Uani 1 1 d . . . . .
H54 H 0.555713 0.583209 0.933996 0.075 Uiso 1 1 calc R U . . .
C55 C 0.7985(2) 0.5069(2) 0.7390(2) 0.0538(8) Uani 1 1 d . . . . .
H55 H 0.788705 0.501416 0.685059 0.065 Uiso 1 1 calc R U . . .
C56 C -0.3890(2) 0.1770(2) 0.9643(2) 0.0538(8) Uani 1 1 d . . . . .
H56A H -0.333687 0.211180 0.972122 0.065 Uiso 1 1 calc R U . . .
H56B H -0.424361 0.140596 1.023521 0.065 Uiso 1 1 calc R U . . .
C57 C 0.2914(2) 0.7111(2) 0.6463(2) 0.0562(8) Uani 1 1 d . . . . .
H57 H 0.357246 0.738497 0.623431 0.067 Uiso 1 1 calc R U . . .
C58 C 0.1175(3) 0.6943(3) 0.6289(2) 0.0666(10) Uani 1 1 d . . . . .
H58 H 0.065105 0.710117 0.594692 0.080 Uiso 1 1 calc R U . . .
C59 C -0.2352(2) -0.0160(2) 0.8390(2) 0.0616(9) Uani 1 1 d . . . . .
H59 H -0.268745 -0.049748 0.896387 0.074 Uiso 1 1 calc R U . . .
C60 C -0.0138(2) 0.3159(2) 0.5722(2) 0.0612(9) Uani 1 1 d . . . . .
H60A H -0.073344 0.354259 0.566137 0.073 Uiso 1 1 calc R U . . .
H60B H 0.022372 0.320383 0.512183 0.073 Uiso 1 1 calc R U . . .
C61 C 0.5525(3) 1.2177(2) 0.6208(2) 0.0648(9) Uani 1 1 d . . . . .
H61 H 0.617092 1.239034 0.585062 0.078 Uiso 1 1 calc R U . . .
C62 C -0.1460(2) 0.0425(2) 0.6835(2) 0.0643(9) Uani 1 1 d . . . . .
H62 H -0.112452 0.052979 0.624281 0.077 Uiso 1 1 calc R U . . .
C63 C 0.2146(3) 0.7339(2) 0.5948(2) 0.0690(10) Uani 1 1 d . . . . .
H63 H 0.228673 0.775866 0.537370 0.083 Uiso 1 1 calc R U . . .
C64 C 0.1386(3) 0.4084(2) 0.5700(2) 0.0637(9) Uani 1 1 d . . . . .
H64 H 0.146945 0.431174 0.507624 0.076 Uiso 1 1 calc R U . . .
O13 O 0.9655(4) 0.8954(2) 0.5720(4) 0.1833(19) Uani 1 1 d G . . . .
H13A H 0.946401 0.840890 0.593570 0.275 Uiso 1 1 d G U . . .
H13B H 1.031814 0.899664 0.562005 0.275 Uiso 1 1 d G U . . .
O14 O 0.7273(3) 0.43157(19) 0.5914(2) 0.1106(11) Uani 1 1 d G . . . .
H14A H 0.670182 0.425943 0.575121 0.166 Uiso 1 1 d G U . . .
H14B H 0.738705 0.379750 0.625029 0.166 Uiso 1 1 d G U . . .
O15 O 1.1648(6) 0.9741(3) 0.5206(3) 0.215(3) Uani 1 1 d G . . . .
H15 H 1.151079 1.019976 0.535844 0.322 Uiso 1 1 d G U . . .
O16 O 0.4438(5) 0.5302(4) 0.4781(4) 0.0855(16) Uani 0.5 1 d G . P . .
H16A H 0.501277 0.494227 0.473228 0.128 Uiso 0.5 1 d G U P . .
H16B H 0.409675 0.526129 0.439227 0.128 Uiso 0.5 1 d G U P . .


_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 O2 1.9400(18) . ?
Zn1 O3 1.9209(18) . ?
Zn1 N4 2.022(2) 1_655 ?
Zn1 N6 2.016(2) . ?
Zn2 O1 1.9392(18) . ?
Zn2 O4 1.9242(18) . ?
Zn2 N1 2.024(2) 1_455 ?
Zn2 N3 2.015(2) . ?
S1 C52 1.709(3) . ?
S1 C55 1.702(3) . ?
S2 C59 1.698(4) . ?
S2 C62 1.702(4) . ?
O1 C1 1.284(3) . ?
O2 C23 1.279(3) . ?
O3 C16 1.284(3) . ?
O4 C24 1.285(3) . ?
O5 C1 1.221(3) . ?
O6 C3 1.226(3) . ?
N1 C4 1.339(3) . ?
N1 C22 1.339(3) . ?
N2 H2 0.8600 . ?
N2 C3 1.333(3) . ?
N2 C40 1.432(3) . ?
O7 C17 1.234(3) . ?
N3 C28 1.343(4) . ?
N3 C39 1.331(4) . ?
N4 C10 1.337(3) . ?
N4 C26 1.337(3) . ?
N5 H5 0.8600 . ?
N5 C17 1.336(3) . ?
N5 C49 1.446(4) . ?
N6 C37 1.336(3) . ?
N6 C50 1.325(3) . ?
O8 C14 1.231(3) . ?
O9 C16 1.217(3) . ?
O10 C34 1.223(3) . ?
N7 H7 0.8600 . ?
N7 C14 1.334(3) . ?
N7 C56 1.445(4) . ?
O11 C24 1.221(3) . ?
N8 H8 0.8600 . ?
N8 C34 1.344(4) . ?
N8 C60 1.444(4) . ?
O12 C23 1.229(3) . ?
C1 C5 1.515(4) . ?
C2 C7 1.377(4) . ?
C2 C21 1.390(3) . ?
C2 C40 1.511(3) . ?
C3 C9 1.495(4) . ?
C4 H4 0.9300 . ?
C4 C7 1.370(4) . ?
C5 C6 1.389(3) . ?
C5 C41 1.395(4) . ?
C6 C15 1.487(3) . ?
C6 C38 1.393(4) . ?
C7 H7A 0.9300 . ?
C8 C12 1.391(4) . ?
C8 C13 1.491(4) . ?
C8 C36 1.392(4) . ?
C9 C20 1.425(4) . ?
C9 C52 1.350(4) . ?
C10 H10 0.9300 . ?
C10 C25 1.374(4) . ?
C11 C25 1.379(4) . ?
C11 C33 1.384(4) . ?
C11 C56 1.502(4) . ?
C12 C23 1.503(4) . ?
C12 C43 1.394(4) . ?
C13 C18 1.398(3) . ?
C13 C57 1.389(4) . ?
C14 C32 1.483(4) . ?
C15 C19 1.393(4) . ?
C15 C44 1.397(4) . ?
C16 C18 1.502(4) . ?
C17 C20 1.487(4) . ?
C18 C48 1.388(4) . ?
C19 C24 1.506(4) . ?
C19 C51 1.390(4) . ?
C20 C55 1.361(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(4) . ?
C22 H22 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C33 1.374(4) . ?
C27 C29 1.379(4) . ?
C27 C31 1.384(4) . ?
C27 C49 1.503(4) . ?
C28 H28 0.9300 . ?
C28 C31 1.366(4) . ?
C29 H29 0.9300 . ?
C29 C39 1.376(4) . ?
C30 C42 1.376(4) . ?
C30 C60 1.510(4) . ?
C30 C64 1.379(4) . ?
C31 H31 0.9300 . ?
C32 C35 1.422(4) . ?
C32 C59 1.357(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.494(4) . ?
C35 C62 1.353(4) . ?
C36 H36 0.9300 . ?
C36 C46 1.377(4) . ?
C37 H37 0.9300 . ?
C37 C42 1.372(4) . ?
C38 H38 0.9300 . ?
C38 C47 1.385(4) . ?
C39 H39 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41 0.9300 . ?
C41 C45 1.376(4) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C54 1.374(4) . ?
C44 H44 0.9300 . ?
C44 C53 1.376(4) . ?
C45 H45 0.9300 . ?
C45 C47 1.370(4) . ?
C46 H46 0.9300 . ?
C46 C54 1.381(4) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C48 C58 1.373(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50 0.9300 . ?
C50 C64 1.372(4) . ?
C51 H51 0.9300 . ?
C51 C61 1.377(4) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C53 C61 1.370(5) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57 0.9300 . ?
C57 C63 1.377(4) . ?
C58 H58 0.9300 . ?
C58 C63 1.369(5) . ?
C59 H59 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
O13 H13A 0.8500 . ?
O13 H13B 0.8505 . ?
O14 H14A 0.8502 . ?
O14 H14B 0.8497 . ?
O15 H15 0.8501 . ?
O16 H16A 0.9351 . ?
O16 H16B 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
O2 Zn1 N4 99.55(9) . 1_655 ?
O2 Zn1 N6 104.50(8) . . ?
O3 Zn1 O2 132.29(8) . . ?
O3 Zn1 N4 100.31(8) . 1_655 ?
O3 Zn1 N6 103.36(9) . . ?
N6 Zn1 N4 118.24(9) . 1_655 ?
O1 Zn2 N1 103.08(8) . 1_455 ?
O1 Zn2 N3 107.66(8) . . ?
O4 Zn2 O1 128.32(8) . . ?
O4 Zn2 N1 100.85(8) . 1_455 ?
O4 Zn2 N3 100.52(9) . . ?
N3 Zn2 N1 117.47(9) . 1_455 ?
C55 S1 C52 91.41(15) . . ?
C59 S2 C62 91.04(16) . . ?
C1 O1 Zn2 120.25(16) . . ?
C23 O2 Zn1 121.54(18) . . ?
C16 O3 Zn1 122.23(17) . . ?
C24 O4 Zn2 125.96(18) . . ?
C4 N1 Zn2 121.78(18) . 1_655 ?
C4 N1 C22 118.0(2) . . ?
C22 N1 Zn2 120.18(17) . 1_655 ?
C3 N2 H2 118.1 . . ?
C3 N2 C40 123.7(2) . . ?
C40 N2 H2 118.1 . . ?
C28 N3 Zn2 118.24(19) . . ?
C39 N3 Zn2 124.86(19) . . ?
C39 N3 C28 116.9(2) . . ?
C10 N4 Zn1 120.15(19) . 1_455 ?
C10 N4 C26 117.9(2) . . ?
C26 N4 Zn1 121.78(18) . 1_455 ?
C17 N5 H5 118.5 . . ?
C17 N5 C49 122.9(3) . . ?
C49 N5 H5 118.5 . . ?
C37 N6 Zn1 120.74(19) . . ?
C50 N6 Zn1 122.06(19) . . ?
C50 N6 C37 117.2(2) . . ?
C14 N7 H7 118.5 . . ?
C14 N7 C56 123.0(3) . . ?
C56 N7 H7 118.5 . . ?
C34 N8 H8 118.4 . . ?
C34 N8 C60 123.2(3) . . ?
C60 N8 H8 118.4 . . ?
O1 C1 C5 117.0(2) . . ?
O5 C1 O1 122.7(3) . . ?
O5 C1 C5 120.3(3) . . ?
C7 C2 C21 117.6(2) . . ?
C7 C2 C40 120.7(2) . . ?
C21 C2 C40 121.7(2) . . ?
O6 C3 N2 123.9(3) . . ?
O6 C3 C9 122.3(2) . . ?
N2 C3 C9 113.7(2) . . ?
N1 C4 H4 118.8 . . ?
N1 C4 C7 122.5(2) . . ?
C7 C4 H4 118.8 . . ?
C6 C5 C1 122.3(2) . . ?
C6 C5 C41 120.0(2) . . ?
C41 C5 C1 117.7(2) . . ?
C5 C6 C15 122.1(2) . . ?
C5 C6 C38 118.4(2) . . ?
C38 C6 C15 119.4(2) . . ?
C2 C7 H7A 120.0 . . ?
C4 C7 C2 120.0(2) . . ?
C4 C7 H7A 120.0 . . ?
C12 C8 C13 122.6(2) . . ?
C12 C8 C36 118.5(3) . . ?
C36 C8 C13 118.9(2) . . ?
C20 C9 C3 124.1(2) . . ?
C52 C9 C3 123.7(3) . . ?
C52 C9 C20 112.1(3) . . ?
N4 C10 H10 118.6 . . ?
N4 C10 C25 122.8(3) . . ?
C25 C10 H10 118.6 . . ?
C25 C11 C33 117.6(3) . . ?
C25 C11 C56 120.9(3) . . ?
C33 C11 C56 121.5(3) . . ?
C8 C12 C23 121.9(2) . . ?
C8 C12 C43 119.7(3) . . ?
C43 C12 C23 118.3(3) . . ?
C18 C13 C8 120.5(2) . . ?
C57 C13 C8 120.2(2) . . ?
C57 C13 C18 119.2(3) . . ?
O8 C14 N7 123.8(3) . . ?
O8 C14 C32 121.6(3) . . ?
N7 C14 C32 114.6(2) . . ?
C19 C15 C6 122.7(2) . . ?
C19 C15 C44 118.3(2) . . ?
C44 C15 C6 118.8(2) . . ?
O3 C16 C18 116.4(2) . . ?
O9 C16 O3 123.2(3) . . ?
O9 C16 C18 120.5(3) . . ?
O7 C17 N5 123.3(3) . . ?
O7 C17 C20 120.6(2) . . ?
N5 C17 C20 116.1(2) . . ?
C13 C18 C16 121.0(2) . . ?
C48 C18 C13 118.7(3) . . ?
C48 C18 C16 120.2(2) . . ?
C15 C19 C24 121.3(2) . . ?
C51 C19 C15 119.7(3) . . ?
C51 C19 C24 118.9(3) . . ?
C9 C20 C17 122.6(2) . . ?
C55 C20 C9 111.9(3) . . ?
C55 C20 C17 125.4(3) . . ?
C2 C21 H21 120.3 . . ?
C22 C21 C2 119.4(2) . . ?
C22 C21 H21 120.3 . . ?
N1 C22 C21 122.5(2) . . ?
N1 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
O2 C23 C12 118.1(2) . . ?
O12 C23 O2 122.4(3) . . ?
O12 C23 C12 119.5(3) . . ?
O4 C24 C19 116.9(2) . . ?
O11 C24 O4 122.3(3) . . ?
O11 C24 C19 120.7(2) . . ?
C10 C25 C11 119.5(3) . . ?
C10 C25 H25 120.2 . . ?
C11 C25 H25 120.2 . . ?
N4 C26 H26 118.8 . . ?
N4 C26 C33 122.4(3) . . ?
C33 C26 H26 118.8 . . ?
C29 C27 C31 117.0(3) . . ?
C29 C27 C49 121.1(3) . . ?
C31 C27 C49 121.9(3) . . ?
N3 C28 H28 118.3 . . ?
N3 C28 C31 123.3(3) . . ?
C31 C28 H28 118.3 . . ?
C27 C29 H29 120.0 . . ?
C39 C29 C27 120.0(3) . . ?
C39 C29 H29 120.0 . . ?
C42 C30 C60 122.1(3) . . ?
C42 C30 C64 117.6(3) . . ?
C64 C30 C60 120.3(3) . . ?
C27 C31 H31 120.1 . . ?
C28 C31 C27 119.8(3) . . ?
C28 C31 H31 120.1 . . ?
C35 C32 C14 123.3(3) . . ?
C59 C32 C14 125.7(3) . . ?
C59 C32 C35 110.9(3) . . ?
C11 C33 H33 120.1 . . ?
C26 C33 C11 119.8(3) . . ?
C26 C33 H33 120.1 . . ?
O10 C34 N8 123.8(3) . . ?
O10 C34 C35 120.9(3) . . ?
N8 C34 C35 115.3(3) . . ?
C32 C35 C34 122.8(3) . . ?
C62 C35 C32 112.6(3) . . ?
C62 C35 C34 124.4(3) . . ?
C8 C36 H36 119.4 . . ?
C46 C36 C8 121.3(3) . . ?
C46 C36 H36 119.4 . . ?
N6 C37 H37 118.4 . . ?
N6 C37 C42 123.2(3) . . ?
C42 C37 H37 118.4 . . ?
C6 C38 H38 119.5 . . ?
C47 C38 C6 121.1(3) . . ?
C47 C38 H38 119.5 . . ?
N3 C39 C29 123.0(3) . . ?
N3 C39 H39 118.5 . . ?
C29 C39 H39 118.5 . . ?
N2 C40 C2 111.7(2) . . ?
N2 C40 H40A 109.3 . . ?
N2 C40 H40B 109.3 . . ?
C2 C40 H40A 109.3 . . ?
C2 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
C5 C41 H41 119.8 . . ?
C45 C41 C5 120.5(3) . . ?
C45 C41 H41 119.8 . . ?
C30 C42 H42 120.4 . . ?
C37 C42 C30 119.3(3) . . ?
C37 C42 H42 120.4 . . ?
C12 C43 H43 119.5 . . ?
C54 C43 C12 121.1(3) . . ?
C54 C43 H43 119.5 . . ?
C15 C44 H44 119.3 . . ?
C53 C44 C15 121.4(3) . . ?
C53 C44 H44 119.3 . . ?
C41 C45 H45 120.0 . . ?
C47 C45 C41 120.0(3) . . ?
C47 C45 H45 120.0 . . ?
C36 C46 H46 119.9 . . ?
C36 C46 C54 120.1(3) . . ?
C54 C46 H46 119.9 . . ?
C38 C47 H47 120.0 . . ?
C45 C47 C38 120.0(3) . . ?
C45 C47 H47 120.0 . . ?
C18 C48 H48 119.5 . . ?
C58 C48 C18 121.0(3) . . ?
C58 C48 H48 119.5 . . ?
N5 C49 C27 112.5(2) . . ?
N5 C49 H49A 109.1 . . ?
N5 C49 H49B 109.1 . . ?
C27 C49 H49A 109.1 . . ?
C27 C49 H49B 109.1 . . ?
H49A C49 H49B 107.8 . . ?
N6 C50 H50 118.4 . . ?
N6 C50 C64 123.1(3) . . ?
C64 C50 H50 118.4 . . ?
C19 C51 H51 119.7 . . ?
C61 C51 C19 120.6(3) . . ?
C61 C51 H51 119.7 . . ?
S1 C52 H52 123.8 . . ?
C9 C52 S1 112.4(2) . . ?
C9 C52 H52 123.8 . . ?
C44 C53 H53 120.2 . . ?
C61 C53 C44 119.6(3) . . ?
C61 C53 H53 120.2 . . ?
C43 C54 C46 119.4(3) . . ?
C43 C54 H54 120.3 . . ?
C46 C54 H54 120.3 . . ?
S1 C55 H55 123.9 . . ?
C20 C55 S1 112.2(2) . . ?
C20 C55 H55 123.9 . . ?
N7 C56 C11 111.4(2) . . ?
N7 C56 H56A 109.3 . . ?
N7 C56 H56B 109.3 . . ?
C11 C56 H56A 109.3 . . ?
C11 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
C13 C57 H57 119.4 . . ?
C63 C57 C13 121.1(3) . . ?
C63 C57 H57 119.4 . . ?
C48 C58 H58 119.7 . . ?
C63 C58 C48 120.6(3) . . ?
C63 C58 H58 119.7 . . ?
S2 C59 H59 123.4 . . ?
C32 C59 S2 113.2(3) . . ?
C32 C59 H59 123.4 . . ?
N8 C60 C30 112.3(2) . . ?
N8 C60 H60A 109.1 . . ?
N8 C60 H60B 109.1 . . ?
C30 C60 H60A 109.1 . . ?
C30 C60 H60B 109.1 . . ?
H60A C60 H60B 107.9 . . ?
C51 C61 H61 119.8 . . ?
C53 C61 C51 120.3(3) . . ?
C53 C61 H61 119.8 . . ?
S2 C62 H62 123.9 . . ?
C35 C62 S2 112.2(3) . . ?
C35 C62 H62 123.9 . . ?
C57 C63 H63 120.3 . . ?
C58 C63 C57 119.4(3) . . ?
C58 C63 H63 120.3 . . ?
C30 C64 H64 120.2 . . ?
C50 C64 C30 119.6(3) . . ?
C50 C64 H64 120.2 . . ?
H13A O13 H13B 109.4 . . ?
H14A O14 H14B 104.5 . . ?
H16A O16 H16B 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 O2 C23 O12 150.9(3) . . . . ?
Zn1 O2 C23 C12 -28.2(4) . . . . ?
Zn1 O3 C16 O9 167.9(2) . . . . ?
Zn1 O3 C16 C18 -12.4(3) . . . . ?
Zn1 N4 C10 C25 175.4(2) 1_455 . . . ?
Zn1 N4 C26 C33 -176.1(2) 1_455 . . . ?
Zn1 N6 C37 C42 -179.9(2) . . . . ?
Zn1 N6 C50 C64 179.5(3) . . . . ?
Zn2 O1 C1 O5 -150.3(2) . . . . ?
Zn2 O1 C1 C5 27.8(3) . . . . ?
Zn2 O4 C24 O11 -153.0(2) . . . . ?
Zn2 O4 C24 C19 25.0(3) . . . . ?
Zn2 N1 C4 C7 -177.7(2) 1_655 . . . ?
Zn2 N1 C22 C21 178.9(2) 1_655 . . . ?
Zn2 N3 C28 C31 -179.0(2) . . . . ?
Zn2 N3 C39 C29 178.3(2) . . . . ?
O1 C1 C5 C6 47.1(4) . . . . ?
O1 C1 C5 C41 -130.0(3) . . . . ?
O3 C16 C18 C13 -58.0(4) . . . . ?
O3 C16 C18 C48 119.6(3) . . . . ?
O5 C1 C5 C6 -134.7(3) . . . . ?
O5 C1 C5 C41 48.2(4) . . . . ?
O6 C3 C9 C20 49.2(4) . . . . ?
O6 C3 C9 C52 -127.5(3) . . . . ?
N1 C4 C7 C2 -1.1(4) . . . . ?
N2 C3 C9 C20 -131.8(3) . . . . ?
N2 C3 C9 C52 51.5(3) . . . . ?
O7 C17 C20 C9 41.3(4) . . . . ?
O7 C17 C20 C55 -134.0(3) . . . . ?
N3 C28 C31 C27 0.3(5) . . . . ?
N4 C10 C25 C11 0.3(5) . . . . ?
N4 C26 C33 C11 1.2(4) . . . . ?
N5 C17 C20 C9 -137.9(3) . . . . ?
N5 C17 C20 C55 46.9(4) . . . . ?
N6 C37 C42 C30 0.5(5) . . . . ?
N6 C50 C64 C30 0.2(5) . . . . ?
O8 C14 C32 C35 -49.4(4) . . . . ?
O8 C14 C32 C59 127.9(3) . . . . ?
O9 C16 C18 C13 121.7(3) . . . . ?
O9 C16 C18 C48 -60.7(4) . . . . ?
O10 C34 C35 C32 -42.5(4) . . . . ?
O10 C34 C35 C62 131.9(3) . . . . ?
N7 C14 C32 C35 129.9(3) . . . . ?
N7 C14 C32 C59 -52.8(4) . . . . ?
N8 C34 C35 C32 137.4(3) . . . . ?
N8 C34 C35 C62 -48.3(4) . . . . ?
C1 C5 C6 C15 8.0(4) . . . . ?
C1 C5 C6 C38 -175.0(2) . . . . ?
C1 C5 C41 C45 175.2(3) . . . . ?
C2 C21 C22 N1 -1.0(4) . . . . ?
C3 N2 C40 C2 -111.2(3) . . . . ?
C3 C9 C20 C17 7.5(4) . . . . ?
C3 C9 C20 C55 -176.6(2) . . . . ?
C3 C9 C52 S1 176.7(2) . . . . ?
C4 N1 C22 C21 1.6(4) . . . . ?
C5 C6 C15 C19 -119.7(3) . . . . ?
C5 C6 C15 C44 63.8(3) . . . . ?
C5 C6 C38 C47 -0.8(4) . . . . ?
C5 C41 C45 C47 0.4(5) . . . . ?
C6 C5 C41 C45 -1.9(4) . . . . ?
C6 C15 C19 C24 6.3(4) . . . . ?
C6 C15 C19 C51 -176.4(3) . . . . ?
C6 C15 C44 C53 177.5(3) . . . . ?
C6 C38 C47 C45 -0.7(5) . . . . ?
C7 C2 C21 C22 -0.6(4) . . . . ?
C7 C2 C40 N2 38.4(4) . . . . ?
C8 C12 C23 O2 -44.7(4) . . . . ?
C8 C12 C23 O12 136.2(3) . . . . ?
C8 C12 C43 C54 0.4(4) . . . . ?
C8 C13 C18 C16 -6.5(4) . . . . ?
C8 C13 C18 C48 175.9(3) . . . . ?
C8 C13 C57 C63 -176.9(3) . . . . ?
C8 C36 C46 C54 0.5(5) . . . . ?
C9 C20 C55 S1 -0.3(3) . . . . ?
C10 N4 C26 C33 -1.4(4) . . . . ?
C12 C8 C13 C18 118.9(3) . . . . ?
C12 C8 C13 C57 -63.8(4) . . . . ?
C12 C8 C36 C46 -0.5(4) . . . . ?
C12 C43 C54 C46 -0.4(5) . . . . ?
C13 C8 C12 C23 -4.2(4) . . . . ?
C13 C8 C12 C43 178.8(3) . . . . ?
C13 C8 C36 C46 -179.3(3) . . . . ?
C13 C18 C48 C58 1.3(4) . . . . ?
C13 C57 C63 C58 0.7(5) . . . . ?
C14 N7 C56 C11 108.6(3) . . . . ?
C14 C32 C35 C34 -7.8(4) . . . . ?
C14 C32 C35 C62 177.2(3) . . . . ?
C14 C32 C59 S2 -177.0(2) . . . . ?
C15 C6 C38 C47 176.3(3) . . . . ?
C15 C19 C24 O4 46.9(4) . . . . ?
C15 C19 C24 O11 -135.1(3) . . . . ?
C15 C19 C51 C61 -0.6(4) . . . . ?
C15 C44 C53 C61 -1.3(5) . . . . ?
C16 C18 C48 C58 -176.4(3) . . . . ?
C17 N5 C49 C27 -98.0(3) . . . . ?
C17 C20 C55 S1 175.4(2) . . . . ?
C18 C13 C57 C63 0.5(5) . . . . ?
C18 C48 C58 C63 -0.1(5) . . . . ?
C19 C15 C44 C53 0.8(4) . . . . ?
C19 C51 C61 C53 0.2(5) . . . . ?
C20 C9 C52 S1 -0.4(3) . . . . ?
C21 C2 C7 C4 1.6(4) . . . . ?
C21 C2 C40 N2 -142.7(3) . . . . ?
C22 N1 C4 C7 -0.6(4) . . . . ?
C23 C12 C43 C54 -176.7(3) . . . . ?
C24 C19 C51 C61 176.7(3) . . . . ?
C25 C11 C33 C26 -0.2(4) . . . . ?
C25 C11 C56 N7 -39.1(4) . . . . ?
C26 N4 C10 C25 0.6(4) . . . . ?
C27 C29 C39 N3 0.7(4) . . . . ?
C28 N3 C39 C29 0.2(4) . . . . ?
C29 C27 C31 C28 0.5(4) . . . . ?
C29 C27 C49 N5 -143.3(3) . . . . ?
C31 C27 C29 C39 -1.0(4) . . . . ?
C31 C27 C49 N5 35.7(4) . . . . ?
C32 C35 C62 S2 0.1(3) . . . . ?
C33 C11 C25 C10 -0.5(4) . . . . ?
C33 C11 C56 N7 141.1(3) . . . . ?
C34 N8 C60 C30 101.7(3) . . . . ?
C34 C35 C62 S2 -174.7(2) . . . . ?
C35 C32 C59 S2 0.5(3) . . . . ?
C36 C8 C12 C23 177.0(3) . . . . ?
C36 C8 C12 C43 0.0(4) . . . . ?
C36 C8 C13 C18 -62.3(4) . . . . ?
C36 C8 C13 C57 115.0(3) . . . . ?
C36 C46 C54 C43 -0.1(5) . . . . ?
C37 N6 C50 C64 -1.7(5) . . . . ?
C38 C6 C15 C19 63.4(4) . . . . ?
C38 C6 C15 C44 -113.2(3) . . . . ?
C39 N3 C28 C31 -0.7(4) . . . . ?
C40 N2 C3 O6 -1.9(4) . . . . ?
C40 N2 C3 C9 179.0(2) . . . . ?
C40 C2 C7 C4 -179.4(3) . . . . ?
C40 C2 C21 C22 -179.6(3) . . . . ?
C41 C5 C6 C15 -174.9(2) . . . . ?
C41 C5 C6 C38 2.1(4) . . . . ?
C41 C45 C47 C38 0.9(5) . . . . ?
C42 C30 C60 N8 -32.1(4) . . . . ?
C42 C30 C64 C50 1.6(5) . . . . ?
C43 C12 C23 O2 132.4(3) . . . . ?
C43 C12 C23 O12 -46.8(4) . . . . ?
C44 C15 C19 C24 -177.1(2) . . . . ?
C44 C15 C19 C51 0.2(4) . . . . ?
C44 C53 C61 C51 0.8(5) . . . . ?
C48 C58 C63 C57 -0.9(6) . . . . ?
C49 N5 C17 O7 -7.2(4) . . . . ?
C49 N5 C17 C20 171.9(2) . . . . ?
C49 C27 C29 C39 178.1(3) . . . . ?
C49 C27 C31 C28 -178.5(3) . . . . ?
C50 N6 C37 C42 1.4(4) . . . . ?
C51 C19 C24 O4 -130.4(3) . . . . ?
C51 C19 C24 O11 47.6(4) . . . . ?
C52 S1 C55 C20 0.1(2) . . . . ?
C52 C9 C20 C17 -175.4(2) . . . . ?
C52 C9 C20 C55 0.4(3) . . . . ?
C55 S1 C52 C9 0.2(2) . . . . ?
C56 N7 C14 O8 7.4(4) . . . . ?
C56 N7 C14 C32 -171.8(2) . . . . ?
C56 C11 C25 C10 179.7(3) . . . . ?
C56 C11 C33 C26 179.6(3) . . . . ?
C57 C13 C18 C16 176.2(3) . . . . ?
C57 C13 C18 C48 -1.5(4) . . . . ?
C59 S2 C62 C35 0.2(3) . . . . ?
C59 C32 C35 C34 174.5(3) . . . . ?
C59 C32 C35 C62 -0.4(3) . . . . ?
C60 N8 C34 O10 4.1(5) . . . . ?
C60 N8 C34 C35 -175.7(2) . . . . ?
C60 C30 C42 C37 178.2(3) . . . . ?
C60 C30 C64 C50 -178.5(3) . . . . ?
C62 S2 C59 C32 -0.4(3) . . . . ?
C64 C30 C42 C37 -2.0(5) . . . . ?
C64 C30 C60 N8 148.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
