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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2266709'
loop_
_audit_author_name
_audit_author_address
'subash Ch Sahoo'
;Panjab University
India
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_audit_creation_date             2023-05-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_formula_moiety         'C18 H14 Cd N12 O14'
_chemical_formula_sum            'C18 H14 Cd N12 O14'
_chemical_formula_weight         734.82
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cd -0.80532 1.22853 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06940 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration ?
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
_cell_length_a                   10.7851(4)
_cell_length_b                   5.4371(2)
_cell_length_c                   22.4992(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.358(4)
_cell_angle_gamma                90
_cell_volume                     1318.97(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8308
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2470
_cell_measurement_theta_min      3.3470
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      293
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.018
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.9779
_diffrn_reflns_Laue_measured_fraction_max 0.9346
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12582
_diffrn_reflns_point_group_measured_fraction_full 0.9779
_diffrn_reflns_point_group_measured_fraction_max 0.9346
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.82
_diffrn_reflns_theta_min         3.27
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.9346
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  35.00   0.50   20.00    --   -9.95  85.00 179.00   96
  2  ω    -12.00  13.00   0.50   20.00    --   -9.95 -85.00  60.00   50
  3  ω    -35.00  20.00   0.50   20.00    --   10.22 -85.00  60.00  110
  4  ω     -9.00  32.00   0.50   20.00    --   10.22  85.00 179.00   82
  5  ω    -66.00 -40.00   0.50   20.00    --   -9.95 -57.00   0.00   52
  6  ω    -55.00 -30.00   0.50   20.00    --   -9.95 125.00 -90.00   50
  7  ω    -79.00   2.00   0.50   20.00    --   -9.95 -19.00  30.00  162
  8  ω    -57.00 -11.00   0.50   20.00    --   -9.95 125.00 -60.00   92
  9  ω    -58.00 -28.00   0.50   20.00    --   -9.95 125.00-180.00   60
 10  ω    -66.00   0.00   0.50   20.00    --   -9.95 -57.00-150.00  132
 11  ω    -72.00 -47.00   0.50   20.00    --   -9.95 -77.00  30.00   50
 12  ω    -38.00  16.00   0.50   20.00    --   -9.95 -77.00  30.00  108
 13  ω     -3.00  68.00   0.50   20.00    --   10.22  38.00-150.00  142
 14  ω    -54.00 -16.50   0.50   20.00    --   10.22 -38.00 -30.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocused sealed tube x-ray'
_diffrn_source_type              'supernova Mo'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              -11
_reflns_number_gt                2206
_reflns_number_total             2771
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.5882
_refine_diff_density_min         -0.5787
_refine_diff_density_rms         0.1432
_refine_ls_d_res_high            0.7743
_refine_ls_d_res_low             6.2252
_refine_ls_goodness_of_fit_ref   0.9008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    13
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2771
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      0.9008
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+2.6675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0868
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O7(H7a,H7b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C2(H2), C4(H4), C8(H8)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.5 0.5 0.5 0.02540(11) Uani 1.000000 2 S T P
O7 O 0.3965(2) 0.1724(4) 0.45594(10) 0.0371(5) Uani 1.000000 1 . . .
H7a H 0.4471(6) 0.048(2) 0.4497(12) 0.0556(8) Uiso 1.000000 1 GR . .
H7b H 0.363(2) 0.2151(15) 0.4212(6) 0.0556(8) Uiso 1.000000 1 GR . .
O1 O 0.5182(2) 0.2856(4) 0.58876(9) 0.0337(5) Uani 1.000000 1 . . .
O2 O 0.6488(2) 0.5363(5) 0.63780(11) 0.0452(7) Uani 1.000000 1 . . .
O6 O 0.3218(3) -0.3753(5) 0.70455(14) 0.0571(7) Uani 1.000000 1 . . .
O4 O 0.5951(3) 0.2132(6) 0.90081(11) 0.0564(7) Uani 1.000000 1 . . .
N5 N 0.1387(2) 0.8589(6) 0.51307(12) 0.0363(7) Uani 1.000000 1 . . .
N3 N 0.3125(2) 0.6713(5) 0.52216(12) 0.0344(6) Uani 1.000000 1 . . .
N6 N 0.0237(3) 0.9168(6) 0.48601(13) 0.0399(7) Uani 1.000000 1 . . .
C5 C 0.5508(3) 0.2266(5) 0.69248(13) 0.0268(6) Uani 1.000000 1 . . .
N1 N 0.3665(3) -0.2983(5) 0.75105(15) 0.0402(7) Uani 1.000000 1 . . .
C6 C 0.6022(3) 0.3186(6) 0.74507(14) 0.0306(7) Uani 1.000000 1 . . .
H6 H 0.6552(3) 0.4534(6) 0.74447(14) 0.0367(8) Uiso 1.000000 1 R . .
O5 O 0.3480(3) -0.3870(6) 0.79999(14) 0.0623(8) Uani 1.000000 1 . . .
C9 C 0.2151(3) 0.6971(7) 0.48838(15) 0.0371(8) Uani 1.000000 1 . . .
H9 H 0.2004(3) 0.6159(7) 0.45252(15) 0.0445(9) Uiso 1.000000 1 R . .
N4 N 0.3018(3) 0.8236(7) 0.57114(13) 0.0493(8) Uani 1.000000 1 . . .
O3 O 0.6777(3) 0.5096(5) 0.85216(13) 0.0621(8) Uani 1.000000 1 . . .
N2 N 0.6202(3) 0.3179(6) 0.85459(13) 0.0426(7) Uani 1.000000 1 . . .
C1 C 0.5738(3) 0.2081(6) 0.79823(14) 0.0324(7) Uani 1.000000 1 . . .
C2 C 0.4975(3) 0.0058(6) 0.80114(15) 0.0352(8) Uani 1.000000 1 . . .
H2 H 0.4793(3) -0.0675(6) 0.83723(15) 0.0422(9) Uiso 1.000000 1 R . .
C4 C 0.4723(3) 0.0227(5) 0.69409(14) 0.0295(7) Uani 1.000000 1 . . .
H4 H 0.4362(3) -0.0403(5) 0.65936(14) 0.0354(8) Uiso 1.000000 1 R . .
C7 C 0.5750(3) 0.3610(6) 0.63472(14) 0.0302(7) Uani 1.000000 1 . . .
C3 C 0.4497(3) -0.0826(6) 0.74828(14) 0.0315(7) Uani 1.000000 1 . . .
C8 C 0.1966(4) 0.9358(9) 0.56425(17) 0.0548(11) Uani 1.000000 1 . . .
H8 H 0.1653(4) 1.0517(9) 0.59033(17) 0.0657(14) Uiso 1.000000 1 R . .


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 O7 2.313(2) . ?
Cd1 O7 2.313(2) 3_666 ?
Cd1 O1 2.317(2) 3_666 ?
Cd1 O1 2.317(2) . ?
Cd1 N3 2.292(3) 3_666 ?
Cd1 N3 2.292(3) . ?
O7 H7a 0.8837 . ?
O7 H7b 0.8845 . ?
O1 C7 1.258(4) . ?
O2 C7 1.243(4) . ?
O6 N1 1.216(4) . ?
O4 N2 1.221(4) . ?
N5 N6 1.405(4) . ?
N5 C9 1.335(4) . ?
N5 C8 1.363(5) . ?
N3 C9 1.290(4) . ?
N3 N4 1.385(4) . ?
N6 N6 1.221(6) 3_576 ?
C5 C6 1.388(4) . ?
C5 C4 1.396(4) . ?
C5 C7 1.519(4) . ?
N1 O5 1.223(4) . ?
N1 C3 1.479(4) . ?
C6 H6 0.9300 . ?
C6 C1 1.380(4) . ?
C9 H9 0.9300 . ?
N4 C8 1.294(4) . ?
O3 N2 1.215(4) . ?
N2 C1 1.478(4) . ?
C1 C2 1.376(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.374(4) . ?
C8 H8 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
O7 Cd1 O7 180.0 3_666 . ?
O1 Cd1 O7 89.30(8) . 3_666 ?
O1 Cd1 O7 89.30(8) 3_666 . ?
O1 Cd1 O7 90.70(8) . . ?
O1 Cd1 O7 90.70(8) 3_666 3_666 ?
O1 Cd1 O1 180.0 3_666 . ?
N3 Cd1 O7 90.75(9) 3_666 . ?
N3 Cd1 O7 89.25(9) 3_666 3_666 ?
N3 Cd1 O7 90.75(9) . 3_666 ?
N3 Cd1 O7 89.25(9) . . ?
N3 Cd1 O1 94.25(9) 3_666 3_666 ?
N3 Cd1 O1 85.75(9) 3_666 . ?
N3 Cd1 O1 85.75(9) . 3_666 ?
N3 Cd1 O1 94.25(9) . . ?
N3 Cd1 N3 180.0 3_666 . ?
H7a O7 Cd1 111.4 . . ?
H7b O7 Cd1 111.0 . . ?
H7b O7 H7a 107.6 . . ?
C7 O1 Cd1 125.1(2) . 3_666 ?
C9 N5 N6 121.0(3) . . ?
C8 N5 N6 132.9(3) . . ?
C8 N5 C9 106.2(3) . . ?
C9 N3 Cd1 128.8(2) . . ?
N4 N3 Cd1 120.43(19) . . ?
N4 N3 C9 108.8(3) . . ?
N6 N6 N5 108.5(4) 3_576 . ?
C4 C5 C6 119.6(3) . . ?
C7 C5 C6 118.9(3) . . ?
C7 C5 C4 121.4(3) . . ?
O5 N1 O6 124.7(3) . . ?
C3 N1 O6 117.7(3) . . ?
C3 N1 O5 117.5(3) . . ?
H6 C6 C5 120.34(18) . . ?
C1 C6 C5 119.3(3) . . ?
C1 C6 H6 120.34(19) . . ?
N3 C9 N5 109.2(3) . . ?
H9 C9 N5 125.41(19) . . ?
H9 C9 N3 125.41(19) . . ?
C8 N4 N3 106.0(3) . . ?
O3 N2 O4 124.2(3) . . ?
C1 N2 O4 117.7(3) . . ?
C1 N2 O3 118.1(3) . . ?
N2 C1 C6 119.4(3) . . ?
C2 C1 C6 122.3(3) . . ?
C2 C1 N2 118.2(3) . . ?
H2 C2 C1 121.57(19) . . ?
C3 C2 C1 116.9(3) . . ?
C3 C2 H2 121.57(19) . . ?
H4 C4 C5 120.85(18) . . ?
C3 C4 C5 118.3(3) . . ?
C3 C4 H4 120.85(19) . . ?
O2 C7 O1 126.5(3) . . ?
C5 C7 O1 117.2(3) . . ?
C5 C7 O2 116.4(3) . . ?
C2 C3 N1 117.2(3) . . ?
C4 C3 N1 119.2(3) . . ?
C4 C3 C2 123.5(3) . . ?
N4 C8 N5 109.9(3) . . ?
H8 C8 N5 125.07(19) . . ?
H8 C8 N4 125.1(2) . . ?

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 C7 O2 -14.1(3) . . . . ?
Cd1 O1 C7 O2 -14.1(3) 3_666 . . . ?
Cd1 O1 C7 C5 165.4(2) . . . . ?
Cd1 O1 C7 C5 165.4(2) 3_666 . . . ?
Cd1 N3 C9 N5 -164.3(3) . . . . ?
Cd1 N3 C9 N5 -164.3(3) 3_666 . . . ?
Cd1 N3 N4 C8 165.2(3) 3_666 . . . ?
Cd1 N3 N4 C8 165.2(3) . . . . ?
O1 C7 C5 C6 -173.8(3) . . . . ?
O1 C7 C5 C4 2.2(3) . . . . ?
O2 C7 C5 C6 5.7(3) . . . . ?
O2 C7 C5 C4 -178.2(3) . . . . ?
O6 N1 C3 C2 178.7(3) . . . . ?
O6 N1 C3 C4 0.6(4) . . . . ?
O4 N2 C1 C6 -178.8(3) . . . . ?
O4 N2 C1 C2 4.8(4) . . . . ?
N5 N6 N6 N5 -180.0(4) . . 3_576 3_576 ?
N5 C9 N3 N4 -0.6(3) . . . . ?
N5 C8 N4 N3 0.8(4) . . . . ?
C5 C6 C1 N2 -175.1(3) . . . . ?
C5 C6 C1 C2 1.2(4) . . . . ?
C5 C4 C3 N1 179.8(3) . . . . ?
C5 C4 C3 C2 1.8(4) . . . . ?
N1 C3 C2 C1 -179.3(3) . . . . ?
C6 C1 N2 O3 3.2(4) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
O3 N2 C1 C2 -173.2(3) . . . . ?
N2 C1 C2 C3 176.0(3) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

####################################################################### 
# 
# 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 2266710'
loop_
_audit_author_name
_audit_author_address
'subash Ch Sahoo'
;Panjab University
India
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_audit_creation_date             2023-05-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H14 N12 O14 Zn'
_chemical_formula_sum            'C18 H14 N12 O14 Zn'
_chemical_formula_weight         687.80
_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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.5932(2)
_cell_length_b                   5.32850(10)
_cell_length_c                   22.3376(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.928(2)
_cell_angle_gamma                90
_cell_volume                     1259.22(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10912
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3870
_cell_measurement_theta_min      3.4130
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.008
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16449
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.424
_diffrn_reflns_theta_min         3.267
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  -8.00   0.50    7.00    --   -9.95 135.00-148.00  112
  2  ω    -60.00 -35.00   0.50    7.00    --   -9.95 135.00  31.00   50
  3  ω     12.00  37.00   0.50    7.00    --   10.22-135.00 -34.00   50
  4  ω     12.00  37.00   0.50    7.00    --   10.22-135.00 145.00   50
  5  ω     18.00  58.00   0.50    7.00    --   -9.95  19.00  30.00   80
  6  ω    -16.00  55.00   0.50    7.00    --   -9.95  19.00 -60.00  142
  7  ω    -35.00  50.00   0.50    7.00    --   -9.95  77.00 -30.00  170
  8  ω     13.00  47.00   0.50    7.00    --   -9.95  38.00  60.00   68
  9  ω    -18.00  43.00   0.50    7.00    --   10.22 -99.00-120.00  122
 10  ω    -43.00 -14.00   0.50    7.00    --   10.22 -77.00 -30.00   58
 11  ω      3.00  57.00   0.50    7.00    --   10.22-125.00-150.00  108
 12  ω      1.00  43.00   0.50    7.00    --   10.22 -99.00  60.00   84
 13  ω     -3.00  70.00   0.50    7.00    --   10.22  38.00-180.00  146
 14  ω      0.00  25.00   0.50    7.00    --   10.22  38.00  90.00   50
 15  ω     49.00  74.00   0.50    7.00    --   10.22  38.00  90.00   50
 16  ω    -39.00  -6.00   0.50    7.00    --   10.22 127.00 140.17   66
 17  ω    -25.00   7.00   0.50    7.00    --   10.22 113.00  15.13   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2337
_reflns_number_total             2748
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2748
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.054
_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)+(0.0492P)²+0.6928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0940
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C3(H3), C9(H9), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.500000 0.500000 0.500000 0.02301(12) Uani 1 2 d S . P . .
O1 O 0.51359(14) 0.3026(3) 0.58420(6) 0.0277(3) Uani 1 1 d . . . . .
O7 O 0.59224(14) 0.8168(3) 0.53879(7) 0.0300(3) Uani 1 1 d . . . . .
H7A H 0.651264 0.868994 0.516322 0.045 Uiso 1 1 d R U . . .
H7B H 0.626404 0.778924 0.573722 0.045 Uiso 1 1 d R U . . .
O2 O 0.64971(17) 0.5542(3) 0.63519(7) 0.0379(4) Uani 1 1 d . . . . .
N3 N 0.32132(17) 0.6594(4) 0.51881(8) 0.0296(4) Uani 1 1 d . . . . .
O4 O 0.59662(19) 0.2351(4) 0.89927(7) 0.0504(5) Uani 1 1 d . . . . .
O6 O 0.31599(18) -0.3748(4) 0.70168(10) 0.0518(5) Uani 1 1 d . . . . .
O3 O 0.6819(2) 0.5337(4) 0.85038(9) 0.0536(5) Uani 1 1 d . . . . .
O5 O 0.34768(19) -0.3873(4) 0.79769(9) 0.0539(5) Uani 1 1 d . . . . .
N1 N 0.6223(2) 0.3391(4) 0.85253(8) 0.0362(5) Uani 1 1 d . . . . .
N5 N 0.14038(17) 0.8473(4) 0.51171(8) 0.0336(5) Uani 1 1 d . . . . .
N2 N 0.36407(19) -0.2957(4) 0.74825(10) 0.0367(5) Uani 1 1 d . . . . .
N6 N 0.02313(18) 0.9136(4) 0.48565(9) 0.0361(5) Uani 1 1 d . . . . .
C1 C 0.5733(2) 0.3755(4) 0.63133(9) 0.0245(4) Uani 1 1 d . . . . .
C2 C 0.54944(19) 0.2389(4) 0.68925(9) 0.0240(4) Uani 1 1 d . . . . .
N4 N 0.3099(2) 0.8053(5) 0.56938(9) 0.0463(6) Uani 1 1 d . . . . .
C7 C 0.4702(2) 0.0304(4) 0.69046(10) 0.0267(5) Uani 1 1 d . . . . .
H7 H 0.433113 -0.035480 0.655241 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4981(2) 0.0170(4) 0.79908(11) 0.0317(5) Uani 1 1 d . . . . .
H5 H 0.480571 -0.055753 0.835579 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4482(2) -0.0761(4) 0.74552(10) 0.0292(5) Uani 1 1 d . . . . .
C3 C 0.6035(2) 0.3337(4) 0.74230(9) 0.0261(5) Uani 1 1 d . . . . .
H3 H 0.658145 0.470144 0.741878 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5751(2) 0.2229(4) 0.79575(9) 0.0282(5) Uani 1 1 d . . . . .
C9 C 0.2186(2) 0.6884(5) 0.48515(11) 0.0336(5) Uani 1 1 d . . . . .
H9 H 0.201775 0.610950 0.448298 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2014(3) 0.9179(6) 0.56358(12) 0.0479(7) Uani 1 1 d . . . . .
H8 H 0.170275 1.030509 0.591025 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.1533(14) . ?
Zn1 O1 2.1533(14) 3_666 ?
Zn1 O7 2.1141(15) 3_666 ?
Zn1 O7 2.1141(15) . ?
Zn1 N3 2.1359(17) . ?
Zn1 N3 2.1359(17) 3_666 ?
O1 C1 1.261(3) . ?
O7 H7A 0.8673 . ?
O7 H7B 0.8670 . ?
O2 C1 1.250(3) . ?
N3 N4 1.382(3) . ?
N3 C9 1.300(3) . ?
O4 N1 1.225(3) . ?
O6 N2 1.210(3) . ?
O3 N1 1.216(3) . ?
O5 N2 1.228(3) . ?
N1 C4 1.475(3) . ?
N5 N6 1.390(3) . ?
N5 C9 1.343(3) . ?
N5 C8 1.351(3) . ?
N2 C6 1.474(3) . ?
N6 N6 1.237(4) 3_576 ?
C1 C2 1.517(3) . ?
C2 C7 1.393(3) . ?
C2 C3 1.385(3) . ?
N4 C8 1.297(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.385(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(3) . ?
C5 C4 1.372(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(3) . ?
C9 H9 0.9300 . ?
C8 H8 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 Zn1 O1 180.0 3_666 . ?
O7 Zn1 O1 91.33(6) 3_666 3_666 ?
O7 Zn1 O1 91.32(6) . . ?
O7 Zn1 O1 88.67(6) 3_666 . ?
O7 Zn1 O1 88.68(6) . 3_666 ?
O7 Zn1 O7 180.0 3_666 . ?
O7 Zn1 N3 89.85(7) 3_666 3_666 ?
O7 Zn1 N3 90.14(7) 3_666 . ?
O7 Zn1 N3 89.86(7) . . ?
O7 Zn1 N3 90.15(7) . 3_666 ?
N3 Zn1 O1 92.45(6) . . ?
N3 Zn1 O1 87.55(6) 3_666 . ?
N3 Zn1 O1 92.45(6) 3_666 3_666 ?
N3 Zn1 O1 87.55(6) . 3_666 ?
N3 Zn1 N3 180.0 . 3_666 ?
C1 O1 Zn1 125.94(14) . . ?
Zn1 O7 H7A 110.5 . . ?
Zn1 O7 H7B 110.2 . . ?
H7A O7 H7B 108.4 . . ?
N4 N3 Zn1 120.00(14) . . ?
C9 N3 Zn1 131.12(16) . . ?
C9 N3 N4 107.48(18) . . ?
O4 N1 C4 117.6(2) . . ?
O3 N1 O4 123.9(2) . . ?
O3 N1 C4 118.51(19) . . ?
C9 N5 N6 122.2(2) . . ?
C9 N5 C8 106.0(2) . . ?
C8 N5 N6 131.8(2) . . ?
O6 N2 O5 124.2(2) . . ?
O6 N2 C6 118.0(2) . . ?
O5 N2 C6 117.8(2) . . ?
N6 N6 N5 110.0(2) 3_576 . ?
O1 C1 C2 117.76(19) . . ?
O2 C1 O1 125.98(19) . . ?
O2 C1 C2 116.25(18) . . ?
C7 C2 C1 121.73(19) . . ?
C3 C2 C1 118.38(19) . . ?
C3 C2 C7 119.81(19) . . ?
C8 N4 N3 107.0(2) . . ?
C2 C7 H7 120.9 . . ?
C6 C7 C2 118.2(2) . . ?
C6 C7 H7 120.9 . . ?
C6 C5 H5 121.8 . . ?
C4 C5 H5 121.8 . . ?
C4 C5 C6 116.4(2) . . ?
C7 C6 N2 119.4(2) . . ?
C5 C6 N2 117.2(2) . . ?
C5 C6 C7 123.4(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H3 120.4 . . ?
C5 C4 N1 117.7(2) . . ?
C5 C4 C3 123.1(2) . . ?
C3 C4 N1 119.1(2) . . ?
N3 C9 N5 109.7(2) . . ?
N3 C9 H9 125.2 . . ?
N5 C9 H9 125.2 . . ?
N5 C8 H8 125.1 . . ?
N4 C8 N5 109.8(2) . . ?
N4 C8 H8 125.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 -11.3(3) . . . . ?
Zn1 O1 C1 C2 167.47(13) . . . . ?
Zn1 N3 N4 C8 167.2(2) . . . . ?
Zn1 N3 C9 N5 -166.16(16) . . . . ?
O1 C1 C2 C7 3.7(3) . . . . ?
O1 C1 C2 C3 -173.03(19) . . . . ?
O2 C1 C2 C7 -177.4(2) . . . . ?
O2 C1 C2 C3 5.9(3) . . . . ?
N3 N4 C8 N5 1.2(3) . . . . ?
O4 N1 C4 C5 4.6(3) . . . . ?
O4 N1 C4 C3 -179.3(2) . . . . ?
O6 N2 C6 C7 -0.5(3) . . . . ?
O6 N2 C6 C5 177.6(2) . . . . ?
O3 N1 C4 C5 -173.9(2) . . . . ?
O3 N1 C4 C3 2.1(3) . . . . ?
O5 N2 C6 C7 179.2(2) . . . . ?
O5 N2 C6 C5 -2.8(3) . . . . ?
N6 N5 C9 N3 179.8(2) . . . . ?
N6 N5 C8 N4 179.8(3) . . . . ?
C1 C2 C7 C6 -176.77(19) . . . . ?
C1 C2 C3 C4 175.20(19) . . . . ?
C2 C7 C6 N2 179.53(18) . . . . ?
C2 C7 C6 C5 1.6(3) . . . . ?
C2 C3 C4 N1 -173.91(19) . . . . ?
C2 C3 C4 C5 1.9(3) . . . . ?
N4 N3 C9 N5 0.0(3) . . . . ?
C7 C2 C3 C4 -1.6(3) . . . . ?
C6 C5 C4 N1 175.44(19) . . . . ?
C6 C5 C4 C3 -0.4(3) . . . . ?
C3 C2 C7 C6 -0.1(3) . . . . ?
C4 C5 C6 N2 -179.32(19) . . . . ?
C4 C5 C6 C7 -1.4(3) . . . . ?
C9 N3 N4 C8 -0.7(3) . . . . ?
C9 N5 N6 N6 -170.9(3) . . . 3_576 ?
C9 N5 C8 N4 -1.3(3) . . . . ?
C8 N5 N6 N6 7.9(5) . . . 3_576 ?
C8 N5 C9 N3 0.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
# start Validation Reply Form
_vrf_PLAT420_1                   
;
PROBLEM: D-H Bond Without Acceptor  O7       --H7A      .     Please Check 
RESPONSE:Ligand carboxylate groups are in close approximate to water in the 
structure of neighbouring carboxylate groups.
;
_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact  O2       ..N1       .       2.85 Ang.  
RESPONSE:Ligand carboxylate groups are in close approximate to water in the 
structure of neighbouring carboxylate groups.
;
# end Validation Reply Form
