# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_191105b_0m
_database_code_depnum_ccdc_archive 'CCDC 2143928'
loop_
_audit_author_name
_audit_author_address
'Yun-Shan Xue'
;Yancheng Teachers University
China
;
_audit_update_record             
;
2022-01-23 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2021-08-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H50 Cd3 N16 O16 S2, H2 O'
_chemical_formula_sum            'C50 H52 Cd3 N16 O17 S2'
_chemical_formula_weight         1550.39
_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                   9.0385(15)
_cell_length_b                   10.4711(17)
_cell_length_c                   16.391(3)
_cell_angle_alpha                79.025(5)
_cell_angle_beta                 82.828(5)
_cell_angle_gamma                66.964(4)
_cell_volume                     1399.3(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9690
_cell_measurement_temperature    298.42
_cell_measurement_theta_max      27.509
_cell_measurement_theta_min      3.054
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  0.9931
_exptl_absorpt_correction_T_min  0.6874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38668
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         2.823
_diffrn_ambient_temperature      298.42
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_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                5722
_reflns_number_total             6390
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.457
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.094
_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)+(0.0351P)²+4.0167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O2(0.5) H2C(0.5) H2D(0.5)
3.a Riding coordinates:
 O2(H2C,H2D)
3.b Rotating group:
 O6(H6A,H6B)
3.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C7(H7A,H7B), C15(H15A,H15B), C22(H22A,H22B)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C13(H13), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25)
;
_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 0.000000 1.000000 1.000000 0.02212(9) Uani 1 2 d S . P . .
Cd2 Cd 0.09908(3) 0.65493(2) 0.42749(2) 0.02113(8) Uani 1 1 d . . . . .
S1 S 0.39016(10) 0.17177(9) 0.11625(5) 0.02567(18) Uani 1 1 d . . . . .
O1 O 0.2206(3) -0.2091(2) 0.32957(18) 0.0378(6) Uani 1 1 d . . . . .
O3 O 0.4905(4) 0.2483(3) 0.12088(19) 0.0440(7) Uani 1 1 d . . . . .
O4 O 0.1979(3) 0.4643(2) 0.36153(16) 0.0302(5) Uani 1 1 d . . . . .
O5 O 0.0882(4) 0.3578(3) 0.46589(18) 0.0502(8) Uani 1 1 d . . . . .
O6 O 0.1988(3) 1.0983(3) 0.95552(17) 0.0355(6) Uani 1 1 d . . . . .
H6A H 0.226405 1.120278 0.997242 0.053 Uiso 1 1 d R U . . .
H6B H 0.285070 1.035542 0.938560 0.053 Uiso 1 1 d R U . . .
O7 O 0.2626(4) 0.2494(3) 0.05888(17) 0.0468(7) Uani 1 1 d . . . . .
O8 O 0.0339(4) -0.0947(3) 0.41761(17) 0.0379(6) Uani 1 1 d . . . . .
O9 O 0.4796(4) 0.0293(3) 0.10015(19) 0.0456(7) Uani 1 1 d . . . . .
N1 N 0.8165(4) 0.1934(3) 0.92355(18) 0.0280(6) Uani 1 1 d . . . . .
N2 N 0.5923(3) 0.3725(3) 0.88974(19) 0.0281(6) Uani 1 1 d . . . . .
N3 N 0.2786(5) 0.6217(4) 0.5249(2) 0.0440(8) Uani 1 1 d . . . . .
N4 N 0.1600(3) 0.7124(3) 0.81208(18) 0.0262(6) Uani 1 1 d . . . . .
N5 N 0.2837(4) 0.2824(3) 0.73836(19) 0.0283(6) Uani 1 1 d . . . . .
N6 N 0.0883(4) 0.8850(3) 0.88584(19) 0.0307(7) Uani 1 1 d . . . . .
N7 N 0.4005(4) 0.5579(4) 0.6432(2) 0.0387(8) Uani 1 1 d . . . . .
N8 N 0.1220(4) 0.2764(3) 0.65032(19) 0.0314(7) Uani 1 1 d . . . . .
C1 C 0.1852(4) 0.2499(3) 0.34446(19) 0.0192(6) Uani 1 1 d . . . . .
C2 C 0.4672(4) 0.4843(4) 0.7234(2) 0.0320(8) Uani 1 1 d . . . . .
H2A H 0.524709 0.535615 0.739980 0.038 Uiso 1 1 calc R U . . .
H2B H 0.546411 0.392855 0.714639 0.038 Uiso 1 1 calc R U . . .
C3 C 0.3782(6) 0.1943(5) 0.6835(3) 0.0573(14) Uani 1 1 d . . . . .
H3 H 0.489345 0.146858 0.682861 0.069 Uiso 1 1 calc R U . . .
C4 C 0.1390(4) -0.0992(3) 0.3597(2) 0.0235(7) Uani 1 1 d . . . . .
C5 C 0.3136(6) 0.5341(5) 0.5932(3) 0.0443(10) Uani 1 1 d . . . . .
H5 H 0.279843 0.459028 0.606371 0.053 Uiso 1 1 calc R U . . .
C6 C 0.1416(4) 0.1347(3) 0.3748(2) 0.0203(6) Uani 1 1 d . . . . .
H6 H 0.090644 0.127627 0.427445 0.024 Uiso 1 1 calc R U . . .
C7 C 0.3412(4) 0.3152(4) 0.8081(2) 0.0285(7) Uani 1 1 d . . . . .
H7A H 0.447063 0.244100 0.819826 0.034 Uiso 1 1 calc R U . . .
H7B H 0.270202 0.307135 0.856647 0.034 Uiso 1 1 calc R U . . .
C8 C 0.1542(4) 0.3650(3) 0.3951(2) 0.0221(6) Uani 1 1 d . . . . .
C9 C 0.7099(5) 0.4242(5) 0.8795(3) 0.0509(12) Uani 1 1 d . . . . .
H9 H 0.698331 0.517604 0.863918 0.061 Uiso 1 1 calc R U . . .
C10 C 0.2620(4) 0.2587(3) 0.2657(2) 0.0210(6) Uani 1 1 d . . . . .
H10 H 0.293415 0.334150 0.245883 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3474(7) 0.7173(5) 0.5306(3) 0.0539(12) Uani 1 1 d . . . . .
H11 H 0.342365 0.795254 0.491064 0.065 Uiso 1 1 calc R U . . .
C12 C 0.2919(4) 0.1564(3) 0.21673(19) 0.0190(6) Uani 1 1 d . . . . .
C13 C 0.1073(5) 0.7537(4) 0.8872(2) 0.0324(8) Uani 1 1 d . . . . .
H13 H 0.086904 0.696166 0.934177 0.039 Uiso 1 1 calc R U . . .
C14 C 0.1748(4) 0.0305(3) 0.3258(2) 0.0201(6) Uani 1 1 d . . . . .
C15 C 0.4214(4) 0.4616(4) 0.8801(2) 0.0296(8) Uani 1 1 d . . . . .
H15A H 0.406525 0.557367 0.883484 0.036 Uiso 1 1 calc R U . . .
H15B H 0.358809 0.431011 0.926380 0.036 Uiso 1 1 calc R U . . .
C16 C 0.2484(4) 0.0420(3) 0.2464(2) 0.0204(6) Uani 1 1 d . . . . .
H16 H 0.268185 -0.026705 0.213352 0.025 Uiso 1 1 calc R U . . .
C17 C 0.1313(5) 0.9306(4) 0.8064(2) 0.0370(9) Uani 1 1 d . . . . .
H17 H 0.130893 1.020137 0.786954 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3530(4) 0.4612(3) 0.7973(2) 0.0225(6) Uani 1 1 d . . . . .
C19 C 0.8485(5) 0.3116(5) 0.8965(3) 0.0559(14) Uani 1 1 d . . . . .
H19 H 0.950694 0.314776 0.890488 0.067 Uiso 1 1 calc R U . . .
C20 C 0.6590(4) 0.2357(4) 0.9209(2) 0.0291(7) Uani 1 1 d . . . . .
H20 H 0.601335 0.177845 0.938478 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4227(6) 0.6791(5) 0.6025(3) 0.0478(11) Uani 1 1 d . . . . .
H21 H 0.478664 0.724901 0.621322 0.057 Uiso 1 1 calc R U . . .
C22 C 0.1792(4) 0.5756(4) 0.7936(2) 0.0278(7) Uani 1 1 d . . . . .
H22A H 0.142727 0.589000 0.738239 0.033 Uiso 1 1 calc R U . . .
H22B H 0.108961 0.540186 0.832472 0.033 Uiso 1 1 calc R U . . .
C23 C 0.2770(6) 0.1907(5) 0.6309(3) 0.0577(14) Uani 1 1 d . . . . .
H23 H 0.307816 0.137832 0.587659 0.069 Uiso 1 1 calc R U . . .
C24 C 0.1330(4) 0.3295(4) 0.7145(2) 0.0308(8) Uani 1 1 d . . . . .
H24 H 0.045369 0.393102 0.740588 0.037 Uiso 1 1 calc R U . . .
C25 C 0.1747(5) 0.8261(4) 0.7597(2) 0.0352(8) Uani 1 1 d . . . . .
H25 H 0.207726 0.830685 0.703476 0.042 Uiso 1 1 calc R U . . .
O2 O 0.014(2) 0.4819(14) -0.0306(8) 0.137(5) Uani 0.5 1 d . . P A -1
H2C H 0.042589 0.476627 0.017809 0.206 Uiso 0.5 1 d R U P A -1
H2D H -0.086861 0.518507 -0.035831 0.206 Uiso 0.5 1 d R U P A -1


_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 O6 2.377(3) 2_577 ?
Cd1 O6 2.377(3) . ?
Cd1 N1 2.312(3) 2_667 ?
Cd1 N1 2.312(3) 1_465 ?
Cd1 N6 2.307(3) . ?
Cd1 N6 2.307(3) 2_577 ?
Cd2 O1 2.392(3) 1_565 ?
Cd2 O4 2.266(2) . ?
Cd2 O5 2.299(3) 2_566 ?
Cd2 O8 2.429(3) 1_565 ?
Cd2 N3 2.301(4) . ?
Cd2 N8 2.302(3) 2_566 ?
Cd2 C4 2.744(3) 1_565 ?
S1 O3 1.443(3) . ?
S1 O7 1.456(3) . ?
S1 O9 1.450(3) . ?
S1 C12 1.781(3) . ?
O1 C4 1.255(4) . ?
O4 C8 1.261(4) . ?
O5 C8 1.239(4) . ?
O6 H6A 0.8549 . ?
O6 H6B 0.8553 . ?
O8 C4 1.250(4) . ?
N1 C19 1.360(6) . ?
N1 C20 1.319(5) . ?
N2 C9 1.350(5) . ?
N2 C15 1.469(4) . ?
N2 C20 1.341(4) . ?
N3 C5 1.291(5) . ?
N3 C11 1.392(6) . ?
N4 C13 1.351(4) . ?
N4 C22 1.460(4) . ?
N4 C25 1.370(5) . ?
N5 C3 1.377(5) . ?
N5 C7 1.460(4) . ?
N5 C24 1.337(5) . ?
N6 C13 1.313(5) . ?
N6 C17 1.363(5) . ?
N7 C2 1.461(5) . ?
N7 C5 1.320(5) . ?
N7 C21 1.393(6) . ?
N8 C23 1.372(6) . ?
N8 C24 1.311(5) . ?
C1 C6 1.397(4) . ?
C1 C8 1.510(4) . ?
C1 C10 1.392(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C18 1.538(5) . ?
C3 H3 0.9300 . ?
C3 C23 1.348(7) . ?
C4 C14 1.508(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C14 1.394(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C18 1.549(5) . ?
C9 H9 0.9300 . ?
C9 C19 1.358(6) . ?
C10 H10 0.9300 . ?
C10 C12 1.384(4) . ?
C11 H11 0.9300 . ?
C11 C21 1.350(6) . ?
C12 C16 1.388(4) . ?
C13 H13 0.9300 . ?
C14 C16 1.392(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C18 1.561(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C25 1.359(5) . ?
C18 C22 1.558(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
O2 H2C 0.8494 . ?
O2 H2D 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
O6 Cd1 O6 180.0 2_577 . ?
N1 Cd1 O6 91.22(10) 1_465 2_577 ?
N1 Cd1 O6 88.78(10) 1_465 . ?
N1 Cd1 O6 88.78(10) 2_667 2_577 ?
N1 Cd1 O6 91.22(10) 2_667 . ?
N1 Cd1 N1 180.0 2_667 1_465 ?
N6 Cd1 O6 86.43(11) 2_577 2_577 ?
N6 Cd1 O6 93.57(11) . 2_577 ?
N6 Cd1 O6 93.57(11) 2_577 . ?
N6 Cd1 O6 86.43(11) . . ?
N6 Cd1 N1 91.88(10) 2_577 2_667 ?
N6 Cd1 N1 88.12(10) . 2_667 ?
N6 Cd1 N1 91.88(10) . 1_465 ?
N6 Cd1 N1 88.12(10) 2_577 1_465 ?
N6 Cd1 N6 180.0 2_577 . ?
O1 Cd2 O8 54.26(8) 1_565 1_565 ?
O1 Cd2 C4 27.19(9) 1_565 1_565 ?
O4 Cd2 O1 95.25(9) . 1_565 ?
O4 Cd2 O5 113.45(10) . 2_566 ?
O4 Cd2 O8 147.15(9) . 1_565 ?
O4 Cd2 N3 107.25(12) . . ?
O4 Cd2 N8 85.22(10) . 2_566 ?
O4 Cd2 C4 121.81(10) . 1_565 ?
O5 Cd2 O1 149.95(10) 2_566 1_565 ?
O5 Cd2 O8 95.73(10) 2_566 1_565 ?
O5 Cd2 N3 88.96(13) 2_566 . ?
O5 Cd2 N8 81.41(12) 2_566 2_566 ?
O5 Cd2 C4 122.83(11) 2_566 1_565 ?
O8 Cd2 C4 27.09(10) 1_565 1_565 ?
N3 Cd2 O1 90.92(12) . 1_565 ?
N3 Cd2 O8 87.18(12) . 1_565 ?
N3 Cd2 N8 166.61(13) . 2_566 ?
N3 Cd2 C4 88.14(12) . 1_565 ?
N8 Cd2 O1 92.79(11) 2_566 1_565 ?
N8 Cd2 O8 84.56(10) 2_566 1_565 ?
N8 Cd2 C4 89.29(10) 2_566 1_565 ?
O3 S1 O7 112.0(2) . . ?
O3 S1 O9 113.78(19) . . ?
O3 S1 C12 106.24(16) . . ?
O7 S1 C12 106.00(16) . . ?
O9 S1 O7 112.2(2) . . ?
O9 S1 C12 105.91(16) . . ?
C4 O1 Cd2 92.2(2) . 1_545 ?
C8 O4 Cd2 114.6(2) . . ?
C8 O5 Cd2 161.2(3) . 2_566 ?
Cd1 O6 H6A 109.6 . . ?
Cd1 O6 H6B 109.6 . . ?
H6A O6 H6B 104.3 . . ?
C4 O8 Cd2 90.6(2) . 1_545 ?
C19 N1 Cd1 120.4(3) . 1_645 ?
C20 N1 Cd1 131.1(2) . 1_645 ?
C20 N1 C19 104.6(3) . . ?
C9 N2 C15 123.1(3) . . ?
C20 N2 C9 107.2(3) . . ?
C20 N2 C15 129.0(3) . . ?
C5 N3 Cd2 130.6(3) . . ?
C5 N3 C11 103.7(4) . . ?
C11 N3 Cd2 124.3(3) . . ?
C13 N4 C22 123.7(3) . . ?
C13 N4 C25 106.5(3) . . ?
C25 N4 C22 129.5(3) . . ?
C3 N5 C7 125.6(3) . . ?
C24 N5 C3 106.2(3) . . ?
C24 N5 C7 128.2(3) . . ?
C13 N6 Cd1 123.8(2) . . ?
C13 N6 C17 105.5(3) . . ?
C17 N6 Cd1 130.6(2) . . ?
C5 N7 C2 132.9(4) . . ?
C5 N7 C21 104.5(3) . . ?
C21 N7 C2 122.6(3) . . ?
C23 N8 Cd2 127.2(3) . 2_566 ?
C24 N8 Cd2 127.0(3) . 2_566 ?
C24 N8 C23 104.8(3) . . ?
C6 C1 C8 122.0(3) . . ?
C10 C1 C6 119.5(3) . . ?
C10 C1 C8 118.5(3) . . ?
N7 C2 H2A 107.5 . . ?
N7 C2 H2B 107.5 . . ?
N7 C2 C18 119.1(3) . . ?
H2A C2 H2B 107.0 . . ?
C18 C2 H2A 107.5 . . ?
C18 C2 H2B 107.5 . . ?
N5 C3 H3 126.9 . . ?
C23 C3 N5 106.1(4) . . ?
C23 C3 H3 126.9 . . ?
O1 C4 Cd2 60.60(17) . 1_545 ?
O1 C4 C14 117.7(3) . . ?
O8 C4 Cd2 62.29(17) . 1_545 ?
O8 C4 O1 122.8(3) . . ?
O8 C4 C14 119.4(3) . . ?
C14 C4 Cd2 175.1(2) . 1_545 ?
N3 C5 N7 115.7(4) . . ?
N3 C5 H5 122.1 . . ?
N7 C5 H5 122.1 . . ?
C1 C6 H6 120.2 . . ?
C14 C6 C1 119.6(3) . . ?
C14 C6 H6 120.2 . . ?
N5 C7 H7A 108.0 . . ?
N5 C7 H7B 108.0 . . ?
N5 C7 C18 117.0(3) . . ?
H7A C7 H7B 107.3 . . ?
C18 C7 H7A 108.0 . . ?
C18 C7 H7B 108.0 . . ?
O4 C8 C1 116.7(3) . . ?
O5 C8 O4 123.9(3) . . ?
O5 C8 C1 119.4(3) . . ?
N2 C9 H9 127.1 . . ?
N2 C9 C19 105.8(4) . . ?
C19 C9 H9 127.1 . . ?
C1 C10 H10 119.7 . . ?
C12 C10 C1 120.6(3) . . ?
C12 C10 H10 119.7 . . ?
N3 C11 H11 125.4 . . ?
C21 C11 N3 109.3(4) . . ?
C21 C11 H11 125.4 . . ?
C10 C12 S1 119.2(2) . . ?
C10 C12 C16 120.2(3) . . ?
C16 C12 S1 120.6(2) . . ?
N4 C13 H13 124.1 . . ?
N6 C13 N4 111.8(3) . . ?
N6 C13 H13 124.1 . . ?
C6 C14 C4 120.4(3) . . ?
C16 C14 C4 119.1(3) . . ?
C16 C14 C6 120.4(3) . . ?
N2 C15 H15A 108.5 . . ?
N2 C15 H15B 108.5 . . ?
N2 C15 C18 115.2(3) . . ?
H15A C15 H15B 107.5 . . ?
C18 C15 H15A 108.5 . . ?
C18 C15 H15B 108.5 . . ?
C12 C16 C14 119.6(3) . . ?
C12 C16 H16 120.2 . . ?
C14 C16 H16 120.2 . . ?
N6 C17 H17 125.0 . . ?
C25 C17 N6 110.1(3) . . ?
C25 C17 H17 125.0 . . ?
C2 C18 C7 112.8(3) . . ?
C2 C18 C15 109.5(3) . . ?
C2 C18 C22 113.9(3) . . ?
C7 C18 C15 104.4(3) . . ?
C7 C18 C22 108.4(3) . . ?
C22 C18 C15 107.3(3) . . ?
N1 C19 H19 124.8 . . ?
C9 C19 N1 110.3(4) . . ?
C9 C19 H19 124.8 . . ?
N1 C20 N2 111.6(3) . . ?
N1 C20 H20 124.2 . . ?
N2 C20 H20 124.2 . . ?
N7 C21 H21 126.6 . . ?
C11 C21 N7 106.7(4) . . ?
C11 C21 H21 126.6 . . ?
N4 C22 C18 116.2(3) . . ?
N4 C22 H22A 108.2 . . ?
N4 C22 H22B 108.2 . . ?
C18 C22 H22A 108.2 . . ?
C18 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
N8 C23 H23 124.9 . . ?
C3 C23 N8 110.1(4) . . ?
C3 C23 H23 124.9 . . ?
N5 C24 H24 123.6 . . ?
N8 C24 N5 112.7(3) . . ?
N8 C24 H24 123.6 . . ?
N4 C25 H25 127.0 . . ?
C17 C25 N4 106.1(3) . . ?
C17 C25 H25 127.0 . . ?
H2C O2 H2D 114.5 . . ?

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 N1 C19 C9 -159.0(4) 1_645 . . . ?
Cd1 N1 C20 N2 160.2(2) 1_645 . . . ?
Cd1 N6 C13 N4 179.9(2) . . . . ?
Cd1 N6 C17 C25 -179.6(3) . . . . ?
Cd2 O1 C4 O8 -3.3(4) 1_545 . . . ?
Cd2 O1 C4 C14 174.7(3) 1_545 . . . ?
Cd2 O4 C8 O5 -12.9(5) . . . . ?
Cd2 O4 C8 C1 166.9(2) . . . . ?
Cd2 O5 C8 O4 119.9(7) 2_566 . . . ?
Cd2 O5 C8 C1 -59.9(10) 2_566 . . . ?
Cd2 O8 C4 O1 3.2(4) 1_545 . . . ?
Cd2 O8 C4 C14 -174.7(3) 1_545 . . . ?
Cd2 N3 C5 N7 -168.1(3) . . . . ?
Cd2 N3 C11 C21 168.8(3) . . . . ?
Cd2 N8 C23 C3 169.0(4) 2_566 . . . ?
Cd2 N8 C24 N5 -170.2(2) 2_566 . . . ?
S1 C12 C16 C14 178.6(2) . . . . ?
O1 C4 C14 C6 -153.9(3) . . . . ?
O1 C4 C14 C16 23.2(5) . . . . ?
O3 S1 C12 C10 28.6(3) . . . . ?
O3 S1 C12 C16 -150.3(3) . . . . ?
O7 S1 C12 C10 -90.8(3) . . . . ?
O7 S1 C12 C16 90.4(3) . . . . ?
O8 C4 C14 C6 24.2(5) . . . . ?
O8 C4 C14 C16 -158.8(3) . . . . ?
O9 S1 C12 C10 149.9(3) . . . . ?
O9 S1 C12 C16 -28.9(3) . . . . ?
N2 C9 C19 N1 -4.9(6) . . . . ?
N2 C15 C18 C2 -48.6(4) . . . . ?
N2 C15 C18 C7 72.5(4) . . . . ?
N2 C15 C18 C22 -172.6(3) . . . . ?
N3 C11 C21 N7 -0.3(6) . . . . ?
N5 C3 C23 N8 1.2(7) . . . . ?
N5 C7 C18 C2 -59.7(4) . . . . ?
N5 C7 C18 C15 -178.4(3) . . . . ?
N5 C7 C18 C22 67.4(4) . . . . ?
N6 C17 C25 N4 -0.8(5) . . . . ?
N7 C2 C18 C7 95.6(4) . . . . ?
N7 C2 C18 C15 -148.6(3) . . . . ?
N7 C2 C18 C22 -28.5(5) . . . . ?
C1 C6 C14 C4 175.8(3) . . . . ?
C1 C6 C14 C16 -1.2(5) . . . . ?
C1 C10 C12 S1 179.9(2) . . . . ?
C1 C10 C12 C16 -1.3(5) . . . . ?
C2 N7 C5 N3 -178.4(4) . . . . ?
C2 N7 C21 C11 179.2(4) . . . . ?
C2 C18 C22 N4 -73.9(4) . . . . ?
C3 N5 C7 C18 104.5(5) . . . . ?
C3 N5 C24 N8 1.6(5) . . . . ?
C4 C14 C16 C12 -175.6(3) . . . . ?
C5 N3 C11 C21 1.0(6) . . . . ?
C5 N7 C2 C18 -57.7(6) . . . . ?
C5 N7 C21 C11 -0.4(5) . . . . ?
C6 C1 C8 O4 -179.7(3) . . . . ?
C6 C1 C8 O5 0.1(5) . . . . ?
C6 C1 C10 C12 1.5(5) . . . . ?
C6 C14 C16 C12 1.4(5) . . . . ?
C7 N5 C3 C23 178.3(4) . . . . ?
C7 N5 C24 N8 -178.3(3) . . . . ?
C7 C18 C22 N4 159.7(3) . . . . ?
C8 C1 C6 C14 -179.2(3) . . . . ?
C8 C1 C10 C12 -179.5(3) . . . . ?
C9 N2 C15 C18 103.8(4) . . . . ?
C9 N2 C20 N1 -6.2(5) . . . . ?
C10 C1 C6 C14 -0.3(5) . . . . ?
C10 C1 C8 O4 1.3(5) . . . . ?
C10 C1 C8 O5 -178.9(3) . . . . ?
C10 C12 C16 C14 -0.2(5) . . . . ?
C11 N3 C5 N7 -1.3(6) . . . . ?
C13 N4 C22 C18 -98.2(4) . . . . ?
C13 N4 C25 C17 0.6(4) . . . . ?
C13 N6 C17 C25 0.6(5) . . . . ?
C15 N2 C9 C19 177.8(4) . . . . ?
C15 N2 C20 N1 -176.7(3) . . . . ?
C15 C18 C22 N4 47.5(4) . . . . ?
C17 N6 C13 N4 -0.2(4) . . . . ?
C19 N1 C20 N2 3.1(5) . . . . ?
C20 N1 C19 C9 1.2(6) . . . . ?
C20 N2 C9 C19 6.6(5) . . . . ?
C20 N2 C15 C18 -87.1(5) . . . . ?
C21 N7 C2 C18 122.8(4) . . . . ?
C21 N7 C5 N3 1.2(6) . . . . ?
C22 N4 C13 N6 -174.9(3) . . . . ?
C22 N4 C25 C17 174.8(3) . . . . ?
C23 N8 C24 N5 -0.9(5) . . . . ?
C24 N5 C3 C23 -1.7(6) . . . . ?
C24 N5 C7 C18 -75.7(5) . . . . ?
C24 N8 C23 C3 -0.2(6) . . . . ?
C25 N4 C13 N6 -0.2(4) . . . . ?
C25 N4 C22 C18 88.5(4) . . . . ?

_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_191120f_0m
_database_code_depnum_ccdc_archive 'CCDC 2143929'
loop_
_audit_author_name
_audit_author_address
'Yun-Shan Xue'
;Yancheng Teachers University
China
;
_audit_update_record             
;
2022-01-23 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2021-08-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H24 N8 O8 S Zn2, 5(H2 O)'
_chemical_formula_sum            'C25 H34 N8 O13 S Zn2'
_chemical_formula_weight         817.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.413(2)
_cell_length_b                   17.351(2)
_cell_length_c                   20.090(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.808(4)
_cell_angle_gamma                90
_cell_volume                     6395.6(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9440
_cell_measurement_temperature    298.42
_cell_measurement_theta_max      27.558
_cell_measurement_theta_min      3.107
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.644
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0764 before and 0.0409 after correction.
The Ratio of minimum to maximum transmission is 0.7937.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            92780
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         2.670
_diffrn_ambient_temperature      298.42
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_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                6873
_reflns_number_total             7374
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+9.6238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0751
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O2(H2A,H2B), O3(H3A,H3B), O5(H5A,H5B), O9(H9A,H9B), O11(H11A,H11B)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C16(H16),
 C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
;
_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 0.53530(2) 0.32819(2) 0.45941(2) 0.02270(6) Uani 1 1 d . . . . .
Zn2 Zn 0.41603(2) 0.20031(2) 0.38685(2) 0.02756(6) Uani 1 1 d . . . . .
S1 S 0.19135(2) 0.62139(2) 0.41503(2) 0.02159(9) Uani 1 1 d . . . . .
O1 O 0.51341(7) 0.23750(8) 0.40665(8) 0.0339(3) Uani 1 1 d . . . . .
H1 H 0.5426(16) 0.2058(17) 0.4068(14) 0.051 Uiso 1 1 d . U . . .
O4 O 0.11314(7) 0.60842(8) 0.40559(8) 0.0358(3) Uani 1 1 d . . . . .
O6 O 0.22307(8) 0.64437(8) 0.35442(7) 0.0344(3) Uani 1 1 d . . . . .
O7 O 0.21453(13) 0.30869(13) 0.57199(12) 0.0785(7) Uani 1 1 d . . . . .
O8 O 0.21167(9) 0.67334(8) 0.47001(7) 0.0366(3) Uani 1 1 d . . . . .
O10 O 0.43817(7) 0.36791(9) 0.46827(8) 0.0392(3) Uani 1 1 d . . . . .
O12 O 0.11196(9) 0.35526(10) 0.52997(10) 0.0537(4) Uani 1 1 d . . . . .
O13 O 0.44792(9) 0.47384(12) 0.40875(11) 0.0626(5) Uani 1 1 d . . . . .
N1 N 0.88520(8) 0.11323(8) 0.57921(7) 0.0252(3) Uani 1 1 d . . . . .
N2 N 0.62499(8) 0.25017(8) 0.64468(7) 0.0241(3) Uani 1 1 d . . . . .
N3 N 0.58020(9) -0.10595(9) 0.67259(8) 0.0327(3) Uani 1 1 d . . . . .
N4 N 0.56731(8) 0.30007(9) 0.55478(8) 0.0267(3) Uani 1 1 d . . . . .
N5 N 0.79472(8) 0.13732(8) 0.77062(7) 0.0237(3) Uani 1 1 d . . . . .
N6 N 0.77754(7) 0.08646(8) 0.61209(7) 0.0218(3) Uani 1 1 d . . . . .
N7 N 0.59005(8) 0.01568(9) 0.70260(7) 0.0262(3) Uani 1 1 d . . . . .
N8 N 0.86910(8) 0.21701(9) 0.82778(8) 0.0283(3) Uani 1 1 d . . . . .
C1 C 0.67930(8) 0.12451(9) 0.68927(8) 0.0196(3) Uani 1 1 d . . . . .
C2 C 0.41301(10) 0.42897(12) 0.44019(9) 0.0307(4) Uani 1 1 d . . . . .
C3 C 0.55761(13) 0.27322(15) 0.66136(11) 0.0458(6) Uani 1 1 d . . . . .
H3 H 0.539525 0.268746 0.703041 0.055 Uiso 1 1 calc R U . . .
C4 C 0.30236(9) 0.51487(10) 0.42753(8) 0.0229(3) Uani 1 1 d . . . . .
H4 H 0.329822 0.551131 0.406543 0.027 Uiso 1 1 calc R U . . .
C5 C 0.59326(12) -0.10200(12) 0.74100(10) 0.0398(5) Uani 1 1 d . . . . .
H5 H 0.597289 -0.144219 0.769595 0.048 Uiso 1 1 calc R U . . .
C6 C 0.23000(8) 0.53010(9) 0.43783(8) 0.0207(3) Uani 1 1 d . . . . .
C7 C 0.57745(10) -0.03410(10) 0.65137(9) 0.0280(3) Uani 1 1 d . . . . .
H7 H 0.568050 -0.019599 0.606912 0.034 Uiso 1 1 calc R U . . .
C8 C 0.82024(9) 0.14142(10) 0.58876(9) 0.0252(3) Uani 1 1 d . . . . .
H8 H 0.806017 0.192194 0.580497 0.030 Uiso 1 1 calc R U . . .
C9 C 0.59934(11) -0.02748(12) 0.76034(10) 0.0354(4) Uani 1 1 d . . . . .
H9 H 0.608026 -0.009066 0.803748 0.043 Uiso 1 1 calc R U . . .
C10 C 0.33350(9) 0.44494(10) 0.44884(8) 0.0235(3) Uani 1 1 d . . . . .
C11 C 0.90841(11) 0.17115(15) 0.78834(12) 0.0451(6) Uani 1 1 d . . . . .
H11 H 0.958626 0.173572 0.786242 0.054 Uiso 1 1 calc R U . . .
C12 C 0.29269(10) 0.39172(10) 0.48107(9) 0.0268(3) Uani 1 1 d . . . . .
H12 H 0.313683 0.345315 0.495692 0.032 Uiso 1 1 calc R U . . .
C13 C 0.68140(10) 0.21365(9) 0.68978(8) 0.0247(3) Uani 1 1 d . . . . .
H13A H 0.676193 0.231439 0.734907 0.030 Uiso 1 1 calc R U . . .
H13B H 0.728758 0.230385 0.677569 0.030 Uiso 1 1 calc R U . . .
C14 C 0.59904(9) 0.09897(10) 0.69641(9) 0.0241(3) Uani 1 1 d . . . . .
H14A H 0.581966 0.123713 0.735488 0.029 Uiso 1 1 calc R U . . .
H14B H 0.568665 0.116816 0.657686 0.029 Uiso 1 1 calc R U . . .
C15 C 0.70006(9) 0.09126(10) 0.62236(8) 0.0236(3) Uani 1 1 d . . . . .
H15A H 0.679685 0.039803 0.617637 0.028 Uiso 1 1 calc R U . . .
H15B H 0.676555 0.122418 0.586691 0.028 Uiso 1 1 calc R U . . .
C16 C 0.88388(10) 0.03625(10) 0.59630(9) 0.0266(3) Uani 1 1 d . . . . .
H16 H 0.922366 0.001822 0.594438 0.032 Uiso 1 1 calc R U . . .
C17 C 0.72730(9) 0.09452(10) 0.75127(8) 0.0246(3) Uani 1 1 d . . . . .
H17A H 0.697804 0.094376 0.789069 0.029 Uiso 1 1 calc R U . . .
H17B H 0.740323 0.041451 0.742837 0.029 Uiso 1 1 calc R U . . .
C18 C 0.81750(10) 0.01914(10) 0.61619(9) 0.0259(3) Uani 1 1 d . . . . .
H18 H 0.801770 -0.028766 0.629985 0.031 Uiso 1 1 calc R U . . .
C19 C 0.18023(13) 0.35262(12) 0.53352(12) 0.0415(5) Uani 1 1 d . . . . .
C20 C 0.22065(10) 0.40728(10) 0.49165(9) 0.0271(3) Uani 1 1 d . . . . .
C21 C 0.52259(12) 0.30358(14) 0.60587(11) 0.0448(5) Uani 1 1 d . . . . .
H21 H 0.475609 0.323688 0.602750 0.054 Uiso 1 1 calc R U . . .
C22 C 0.62840(9) 0.26789(10) 0.58001(9) 0.0255(3) Uani 1 1 d . . . . .
H22 H 0.668632 0.258676 0.556086 0.031 Uiso 1 1 calc R U . . .
C23 C 0.86342(11) 0.12209(15) 0.75309(11) 0.0446(5) Uani 1 1 d . . . . .
H23 H 0.876522 0.085126 0.722782 0.054 Uiso 1 1 calc R U . . .
C24 C 0.18874(9) 0.47631(10) 0.46928(9) 0.0253(3) Uani 1 1 d . . . . .
H24 H 0.140120 0.486332 0.475360 0.030 Uiso 1 1 calc R U . . .
C25 C 0.80106(10) 0.19416(11) 0.81620(9) 0.0278(3) Uani 1 1 d . . . . .
H25 H 0.762182 0.214778 0.836983 0.033 Uiso 1 1 calc R U . . .
O2 O 0.29929(15) 0.59472(14) 0.24546(11) 0.0818(7) Uani 1 1 d . . . . .
H2A H 0.273580 0.609983 0.276178 0.123 Uiso 1 1 d R U . . .
H2B H 0.339280 0.580713 0.265969 0.123 Uiso 1 1 d R U . . .
O3 O 0.43823(18) 0.54485(18) 0.28794(16) 0.1097(10) Uani 1 1 d . . . . .
H3A H 0.442006 0.516114 0.322350 0.165 Uiso 1 1 d R U . . .
H3B H 0.466996 0.584184 0.290420 0.165 Uiso 1 1 d R U . . .
O5 O -0.03249(14) 0.40987(18) 0.47001(13) 0.0960(9) Uani 1 1 d . . . . .
H5A H 0.008613 0.390063 0.485781 0.144 Uiso 1 1 d R U . . .
H5B H -0.053347 0.441403 0.498351 0.144 Uiso 1 1 d R U . . .
O9 O 0.34720(14) 0.30876(15) 0.64708(13) 0.0825(7) Uani 1 1 d . . . . .
H9A H 0.310615 0.309393 0.618330 0.124 Uiso 1 1 d R U . . .
H9B H 0.333335 0.333753 0.680140 0.124 Uiso 1 1 d R U . . .
O11 O 0.40160(16) 0.15752(18) 0.64584(13) 0.0985(9) Uani 1 1 d . . . . .
H11A H 0.384605 0.202811 0.640074 0.148 Uiso 1 1 d R U . . .
H11B H 0.425465 0.145261 0.613014 0.148 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9210(14) . ?
Zn1 O10 1.9388(13) . ?
Zn1 N1 1.9920(14) 7_656 ?
Zn1 N4 2.0167(15) . ?
Zn2 O1 1.9158(13) . ?
Zn2 O12 2.0328(17) 7_556 ?
Zn2 N3 2.0310(17) 5_656 ?
Zn2 N8 2.0102(15) 8_455 ?
S1 O4 1.4543(13) . ?
S1 O6 1.4497(14) . ?
S1 O8 1.4503(14) . ?
S1 C6 1.7806(16) . ?
O1 H1 0.77(3) . ?
O7 C19 1.223(3) . ?
O10 C2 1.269(2) . ?
O12 C19 1.254(3) . ?
O13 C2 1.219(3) . ?
N1 C8 1.321(2) . ?
N1 C16 1.380(2) . ?
N2 C3 1.372(2) . ?
N2 C13 1.464(2) . ?
N2 C22 1.342(2) . ?
N3 C5 1.377(3) . ?
N3 C7 1.317(2) . ?
N4 C21 1.370(2) . ?
N4 C22 1.318(2) . ?
N5 C17 1.470(2) . ?
N5 C23 1.367(2) . ?
N5 C25 1.344(2) . ?
N6 C8 1.345(2) . ?
N6 C15 1.461(2) . ?
N6 C18 1.379(2) . ?
N7 C7 1.349(2) . ?
N7 C9 1.379(2) . ?
N7 C14 1.461(2) . ?
N8 C11 1.372(2) . ?
N8 C25 1.316(2) . ?
C1 C13 1.547(2) . ?
C1 C14 1.561(2) . ?
C1 C15 1.540(2) . ?
C1 C17 1.555(2) . ?
C2 C10 1.514(2) . ?
C3 H3 0.9300 . ?
C3 C21 1.347(3) . ?
C4 H4 0.9300 . ?
C4 C6 1.391(2) . ?
C4 C10 1.394(2) . ?
C5 H5 0.9300 . ?
C5 C9 1.352(3) . ?
C6 C24 1.388(2) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C12 1.385(2) . ?
C11 H11 0.9300 . ?
C11 C23 1.347(3) . ?
C12 H12 0.9300 . ?
C12 C20 1.387(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C18 1.350(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18 0.9300 . ?
C19 C20 1.505(3) . ?
C20 C24 1.392(2) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
O2 H2A 0.8509 . ?
O2 H2B 0.8486 . ?
O3 H3A 0.8505 . ?
O3 H3B 0.8628 . ?
O5 H5A 0.8666 . ?
O5 H5B 0.8987 . ?
O9 H9A 0.8498 . ?
O9 H9B 0.8501 . ?
O11 H11A 0.8502 . ?
O11 H11B 0.8496 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O10 100.91(6) . . ?
O1 Zn1 N1 109.28(6) . 7_656 ?
O1 Zn1 N4 110.92(6) . . ?
O10 Zn1 N1 124.61(6) . 7_656 ?
O10 Zn1 N4 101.37(6) . . ?
N1 Zn1 N4 109.13(6) 7_656 . ?
O1 Zn2 O12 106.65(7) . 7_556 ?
O1 Zn2 N3 108.43(6) . 5_656 ?
O1 Zn2 N8 103.34(6) . 8_455 ?
N3 Zn2 O12 97.15(7) 5_656 7_556 ?
N8 Zn2 O12 134.24(7) 8_455 7_556 ?
N8 Zn2 N3 105.21(7) 8_455 5_656 ?
O4 S1 C6 105.42(8) . . ?
O6 S1 O4 113.41(9) . . ?
O6 S1 O8 111.87(9) . . ?
O6 S1 C6 106.28(8) . . ?
O8 S1 O4 112.64(9) . . ?
O8 S1 C6 106.56(8) . . ?
Zn1 O1 H1 118(2) . . ?
Zn2 O1 Zn1 122.68(7) . . ?
Zn2 O1 H1 114(2) . . ?
C2 O10 Zn1 124.12(13) . . ?
C19 O12 Zn2 104.94(15) . 7_556 ?
C8 N1 Zn1 124.85(12) . 7_656 ?
C8 N1 C16 106.69(14) . . ?
C16 N1 Zn1 128.30(12) . 7_656 ?
C3 N2 C13 125.76(15) . . ?
C22 N2 C3 106.65(15) . . ?
C22 N2 C13 127.59(15) . . ?
C5 N3 Zn2 127.97(14) . 5_656 ?
C7 N3 Zn2 125.10(13) . 5_656 ?
C7 N3 C5 105.95(16) . . ?
C21 N4 Zn1 123.70(13) . . ?
C22 N4 Zn1 129.76(12) . . ?
C22 N4 C21 106.13(16) . . ?
C23 N5 C17 127.82(16) . . ?
C25 N5 C17 125.02(15) . . ?
C25 N5 C23 106.72(15) . . ?
C8 N6 C15 127.96(14) . . ?
C8 N6 C18 107.27(14) . . ?
C18 N6 C15 124.21(14) . . ?
C7 N7 C9 107.17(15) . . ?
C7 N7 C14 125.59(15) . . ?
C9 N7 C14 126.99(16) . . ?
C11 N8 Zn2 122.24(13) . 8_556 ?
C25 N8 Zn2 132.47(13) . 8_556 ?
C25 N8 C11 105.29(15) . . ?
C13 C1 C14 107.85(13) . . ?
C13 C1 C17 108.48(13) . . ?
C15 C1 C13 111.87(13) . . ?
C15 C1 C14 106.26(12) . . ?
C15 C1 C17 114.06(13) . . ?
C17 C1 C14 108.07(13) . . ?
O10 C2 C10 114.96(17) . . ?
O13 C2 O10 125.07(17) . . ?
O13 C2 C10 119.96(17) . . ?
N2 C3 H3 126.5 . . ?
C21 C3 N2 106.97(17) . . ?
C21 C3 H3 126.5 . . ?
C6 C4 H4 120.2 . . ?
C6 C4 C10 119.61(15) . . ?
C10 C4 H4 120.2 . . ?
N3 C5 H5 125.1 . . ?
C9 C5 N3 109.73(17) . . ?
C9 C5 H5 125.1 . . ?
C4 C6 S1 119.86(12) . . ?
C24 C6 S1 119.54(12) . . ?
C24 C6 C4 120.50(15) . . ?
N3 C7 N7 111.08(16) . . ?
N3 C7 H7 124.5 . . ?
N7 C7 H7 124.5 . . ?
N1 C8 N6 110.54(15) . . ?
N1 C8 H8 124.7 . . ?
N6 C8 H8 124.7 . . ?
N7 C9 H9 127.0 . . ?
C5 C9 N7 106.04(17) . . ?
C5 C9 H9 127.0 . . ?
C4 C10 C2 120.04(16) . . ?
C12 C10 C2 119.96(15) . . ?
C12 C10 C4 119.91(15) . . ?
N8 C11 H11 125.1 . . ?
C23 C11 N8 109.83(17) . . ?
C23 C11 H11 125.1 . . ?
C10 C12 H12 119.8 . . ?
C10 C12 C20 120.33(16) . . ?
C20 C12 H12 119.8 . . ?
N2 C13 C1 114.37(13) . . ?
N2 C13 H13A 108.7 . . ?
N2 C13 H13B 108.7 . . ?
C1 C13 H13A 108.7 . . ?
C1 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N7 C14 C1 113.80(13) . . ?
N7 C14 H14A 108.8 . . ?
N7 C14 H14B 108.8 . . ?
C1 C14 H14A 108.8 . . ?
C1 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N6 C15 C1 117.47(13) . . ?
N6 C15 H15A 107.9 . . ?
N6 C15 H15B 107.9 . . ?
C1 C15 H15A 107.9 . . ?
C1 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
N1 C16 H16 125.6 . . ?
C18 C16 N1 108.77(15) . . ?
C18 C16 H16 125.6 . . ?
N5 C17 C1 116.95(13) . . ?
N5 C17 H17A 108.1 . . ?
N5 C17 H17B 108.1 . . ?
C1 C17 H17A 108.1 . . ?
C1 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
N6 C18 H18 126.6 . . ?
C16 C18 N6 106.71(15) . . ?
C16 C18 H18 126.6 . . ?
O7 C19 O12 121.4(2) . . ?
O7 C19 C20 119.5(2) . . ?
O12 C19 C20 119.0(2) . . ?
C12 C20 C19 119.13(17) . . ?
C12 C20 C24 120.07(16) . . ?
C24 C20 C19 120.50(17) . . ?
N4 C21 H21 125.5 . . ?
C3 C21 N4 109.05(18) . . ?
C3 C21 H21 125.5 . . ?
N2 C22 H22 124.4 . . ?
N4 C22 N2 111.19(15) . . ?
N4 C22 H22 124.4 . . ?
N5 C23 H23 126.7 . . ?
C11 C23 N5 106.51(17) . . ?
C11 C23 H23 126.7 . . ?
C6 C24 C20 119.55(15) . . ?
C6 C24 H24 120.2 . . ?
C20 C24 H24 120.2 . . ?
N5 C25 H25 124.2 . . ?
N8 C25 N5 111.63(15) . . ?
N8 C25 H25 124.2 . . ?
H2A O2 H2B 104.5 . . ?
H3A O3 H3B 114.1 . . ?
H5A O5 H5B 114.6 . . ?
H9A O9 H9B 104.6 . . ?
H11A O11 H11B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O10 C2 O13 -6.4(3) . . . . ?
Zn1 O10 C2 C10 174.50(12) . . . . ?
Zn1 N1 C8 N6 176.56(11) 7_656 . . . ?
Zn1 N1 C16 C18 -175.60(12) 7_656 . . . ?
Zn1 N4 C21 C3 173.28(17) . . . . ?
Zn1 N4 C22 N2 -172.45(12) . . . . ?
Zn2 O12 C19 O7 15.0(3) 7_556 . . . ?
Zn2 O12 C19 C20 -162.21(16) 7_556 . . . ?
Zn2 N3 C5 C9 168.06(15) 5_656 . . . ?
Zn2 N3 C7 N7 -167.71(12) 5_656 . . . ?
Zn2 N8 C11 C23 -178.69(17) 8_556 . . . ?
Zn2 N8 C25 N5 178.12(13) 8_556 . . . ?
S1 C6 C24 C20 -175.16(13) . . . . ?
O4 S1 C6 C4 156.98(14) . . . . ?
O4 S1 C6 C24 -26.69(16) . . . . ?
O6 S1 C6 C4 36.33(16) . . . . ?
O6 S1 C6 C24 -147.34(14) . . . . ?
O7 C19 C20 C12 20.1(3) . . . . ?
O7 C19 C20 C24 -153.7(2) . . . . ?
O8 S1 C6 C4 -83.12(15) . . . . ?
O8 S1 C6 C24 93.21(15) . . . . ?
O10 C2 C10 C4 171.95(17) . . . . ?
O10 C2 C10 C12 -4.7(3) . . . . ?
O12 C19 C20 C12 -162.6(2) . . . . ?
O12 C19 C20 C24 23.6(3) . . . . ?
O13 C2 C10 C4 -7.2(3) . . . . ?
O13 C2 C10 C12 176.1(2) . . . . ?
N1 C16 C18 N6 -0.7(2) . . . . ?
N2 C3 C21 N4 -0.2(3) . . . . ?
N3 C5 C9 N7 -0.2(2) . . . . ?
N8 C11 C23 N5 0.0(3) . . . . ?
C2 C10 C12 C20 177.34(16) . . . . ?
C3 N2 C13 C1 92.3(2) . . . . ?
C3 N2 C22 N4 -0.5(2) . . . . ?
C4 C6 C24 C20 1.1(3) . . . . ?
C4 C10 C12 C20 0.7(3) . . . . ?
C5 N3 C7 N7 1.7(2) . . . . ?
C6 C4 C10 C2 -177.74(15) . . . . ?
C6 C4 C10 C12 -1.1(3) . . . . ?
C7 N3 C5 C9 -0.9(2) . . . . ?
C7 N7 C9 C5 1.2(2) . . . . ?
C7 N7 C14 C1 -88.5(2) . . . . ?
C8 N1 C16 C18 -0.1(2) . . . . ?
C8 N6 C15 C1 -85.9(2) . . . . ?
C8 N6 C18 C16 1.18(19) . . . . ?
C9 N7 C7 N3 -1.8(2) . . . . ?
C9 N7 C14 C1 85.1(2) . . . . ?
C10 C4 C6 S1 176.46(13) . . . . ?
C10 C4 C6 C24 0.2(2) . . . . ?
C10 C12 C20 C19 -173.13(17) . . . . ?
C10 C12 C20 C24 0.6(3) . . . . ?
C11 N8 C25 N5 -1.2(2) . . . . ?
C12 C20 C24 C6 -1.6(3) . . . . ?
C13 N2 C3 C21 -179.77(19) . . . . ?
C13 N2 C22 N4 179.71(16) . . . . ?
C13 C1 C14 N7 -174.89(13) . . . . ?
C13 C1 C15 N6 80.35(18) . . . . ?
C13 C1 C17 N5 -37.56(19) . . . . ?
C14 N7 C7 N3 172.81(16) . . . . ?
C14 N7 C9 C5 -173.36(18) . . . . ?
C14 C1 C13 N2 -48.49(18) . . . . ?
C14 C1 C15 N6 -162.19(14) . . . . ?
C14 C1 C17 N5 -154.24(14) . . . . ?
C15 N6 C8 N1 -172.86(15) . . . . ?
C15 N6 C18 C16 173.14(15) . . . . ?
C15 C1 C13 N2 68.01(18) . . . . ?
C15 C1 C14 N7 65.01(17) . . . . ?
C15 C1 C17 N5 87.85(17) . . . . ?
C16 N1 C8 N6 0.9(2) . . . . ?
C17 N5 C23 C11 -173.35(19) . . . . ?
C17 N5 C25 N8 174.13(16) . . . . ?
C17 C1 C13 N2 -165.31(14) . . . . ?
C17 C1 C14 N7 -57.80(18) . . . . ?
C17 C1 C15 N6 -43.2(2) . . . . ?
C18 N6 C8 N1 -1.3(2) . . . . ?
C18 N6 C15 C1 103.87(18) . . . . ?
C19 C20 C24 C6 172.13(18) . . . . ?
C21 N4 C22 N2 0.3(2) . . . . ?
C22 N2 C3 C21 0.4(3) . . . . ?
C22 N2 C13 C1 -87.9(2) . . . . ?
C22 N4 C21 C3 -0.1(3) . . . . ?
C23 N5 C17 C1 -94.6(2) . . . . ?
C23 N5 C25 N8 1.2(2) . . . . ?
C25 N5 C17 C1 94.0(2) . . . . ?
C25 N5 C23 C11 -0.7(3) . . . . ?
C25 N8 C11 C23 0.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
