# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_ov_pthcudch
_database_code_depnum_ccdc_archive 'CCDC 2126710'
loop_
_audit_author_name
_audit_author_address
'Farukh Arjmand'
;Aligarh Muslim University
India
;
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;
_audit_creation_date             2021-12-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H13 Cu0.5 N2, C10 H6 N O4'
_chemical_formula_sum            'C16 H19 Cu0.50 N3 O4'
_chemical_formula_weight         349.11
_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'
Cu Cu 0.3201 1.2651 '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'

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

_cell_length_a                   14.5779(2)
_cell_length_b                   14.4730(2)
_cell_length_c                   8.74790(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.819(2)
_cell_angle_gamma                90
_cell_volume                     1812.88(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24846
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      1.9890
_cell_measurement_theta_max      26.5090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_min  0.81657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       metallic
_exptl_crystal_F_000             730
_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  0.0364
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            52185
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.398
_diffrn_reflns_theta_min         2.001
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3122
_reflns_number_total             3988
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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         0.397
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3988
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.133
_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)+(0.0729P)²+0.3334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1328
_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,H,H,H) groups
2. Restrained distances
 N008-C4 \\sim N008-C4A
 with sigma of 0.02
 N00A-C3 \\sim N00A-C3A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 C4-C1 \\sim C4A-C1A
 with sigma of 0.02
 C4-C7 \\sim C4A-C7A
 with sigma of 0.04
 C2-C7 \\sim C2A-C7A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.02
 C1-C6 \\sim C1A-C6A
 with sigma of 0.04
 C1-C7 \\sim C1A-C7A
 with sigma of 0.02
 C4-C2 \\sim C4A-C2A
 with sigma of 0.04
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 N008-C3 \\sim N008-C3A
 with sigma of 0.04
 N008-C1 \\sim N008-C1A
 with sigma of 0.04
 N00A-C4 \\sim N00A-C4A
 with sigma of 0.04
 N00A-C2 \\sim N00A-C2A
 with sigma of 0.04
 C3-C1 \\sim C3A-C1A
 with sigma of 0.04
 C3-C6 \\sim C3A-C6A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C7) = Uanis(C7A)
Uanis(C6) = Uanis(C6A)
Uanis(C2A) = Uanis(C2)
4. Others
 Sof(H00C)=Sof(H00D)=Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=Sof(C1A)=Sof(H1AA)=
 Sof(H1AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C2A)=
 Sof(H2AA)=Sof(H2AB)=1-FVAR(1)
 Sof(H00A)=Sof(H00B)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C4A(H4A), C3A(H3A)
5.b Secondary CH2 refined with riding coordinates:
 N00A(H00A,H00B), N00A(H00C,H00D), C00E(H00E,H00F), C2(H2A,H2B), C1(H1A,H1B),
 C6(H6A,H6B), C7(H7A,H7B), C1A(H1AA,H1AB), C7A(H7AA,H7AB), C6A(H6AA,H6AB),
 C2A(H2AA,H2AB)
5.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K)
;
_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
Cu01 Cu 0.500000 0.500000 0.500000 0.04337(14) Uani 1 2 d S . P A .
O002 O 0.64657(12) 0.37668(11) 0.1878(2) 0.0651(5) Uani 1 1 d . . . . .
O003 O 0.78156(12) 0.41467(13) 0.51155(19) 0.0622(4) Uani 1 1 d . . . . .
N004 N 0.83339(12) 0.36572(13) 0.2932(2) 0.0490(4) Uani 1 1 d . . . . .
O007 O 0.90847(14) 0.35788(13) 0.0841(2) 0.0728(5) Uani 1 1 d . . . . .
N008 N 0.51424(17) 0.62620(14) 0.5984(3) 0.0553(5) Uani 1 1 d D . . . .
O009 O 0.62372(14) 0.22897(13) 0.2284(3) 0.0770(6) Uani 1 1 d . . . . .
N00A N 0.61673(13) 0.47012(15) 0.6527(2) 0.0535(5) Uani 1 1 d D . . . .
H00A H 0.607690 0.419293 0.705204 0.064 Uiso 0.540(3) 1 calc R U P A 1
H00B H 0.662976 0.459080 0.601701 0.064 Uiso 0.540(3) 1 calc R U P A 1
H00C H 0.612979 0.413752 0.691734 0.064 Uiso 0.460(3) 1 calc R U P A 2
H00D H 0.666119 0.472228 0.606491 0.064 Uiso 0.460(3) 1 calc R U P A 2
C00B C 0.89059(16) 0.39854(17) 0.1949(3) 0.0524(5) Uani 1 1 d . . . . .
C00C C 0.82526(15) 0.42844(16) 0.4101(3) 0.0473(5) Uani 1 1 d . . . . .
C00D C 0.67408(16) 0.29791(15) 0.2264(3) 0.0489(5) Uani 1 1 d . . . . .
C00E C 0.77904(16) 0.28108(16) 0.2707(3) 0.0514(5) Uani 1 1 d . . . . .
H00E H 0.791747 0.245156 0.365907 0.062 Uiso 1 1 calc R U . . .
H00F H 0.798958 0.244906 0.189436 0.062 Uiso 1 1 calc R U . . .
C00F C 0.92260(17) 0.49154(16) 0.2561(3) 0.0512(6) Uani 1 1 d . . . . .
C00G C 0.88197(16) 0.51022(15) 0.3832(3) 0.0488(5) Uani 1 1 d . . . . .
C00H C 0.9971(2) 0.6369(2) 0.2872(4) 0.0725(8) Uani 1 1 d . . . . .
H00H H 1.036481 0.680663 0.255730 0.087 Uiso 1 1 calc R U . . .
C00I C 0.98193(18) 0.5541(2) 0.2063(3) 0.0664(7) Uani 1 1 d . . . . .
H00I H 1.010566 0.541388 0.122226 0.080 Uiso 1 1 calc R U . . .
C00J C 0.95592(19) 0.65607(19) 0.4116(4) 0.0716(8) Uani 1 1 d . . . . .
H00J H 0.967174 0.712424 0.462822 0.086 Uiso 1 1 calc R U . . .
C00K C 0.89735(18) 0.59187(18) 0.4621(3) 0.0630(6) Uani 1 1 d . . . . .
H00K H 0.869411 0.604113 0.547207 0.076 Uiso 1 1 calc R U . . .
C3 C 0.6420(8) 0.5436(5) 0.7578(16) 0.176(8) Uani 0.540(3) 1 d D . P A 1
H3 H 0.610457 0.521422 0.840382 0.212 Uiso 0.540(3) 1 calc R U P A 1
C4 C 0.5948(5) 0.6336(5) 0.7322(8) 0.069(2) Uani 0.540(3) 1 d D . P A 1
H4 H 0.556972 0.624990 0.812642 0.083 Uiso 0.540(3) 1 calc R U P A 1
C2 C 0.7419(5) 0.5335(5) 0.8459(8) 0.0728(15) Uani 0.540(3) 1 d D . P A 1
H2A H 0.785675 0.537257 0.775220 0.087 Uiso 0.540(3) 1 calc R U P A 1
H2B H 0.750342 0.474804 0.900215 0.087 Uiso 0.540(3) 1 calc R U P A 1
C1 C 0.6360(3) 0.7087(3) 0.7933(6) 0.0601(13) Uani 0.540(3) 1 d D . P A 1
H1A H 0.595413 0.736594 0.856456 0.072 Uiso 0.540(3) 1 calc R U P A 1
H1B H 0.638923 0.751134 0.708564 0.072 Uiso 0.540(3) 1 calc R U P A 1
C6 C 0.7561(5) 0.6149(5) 0.9625(8) 0.0967(15) Uani 0.540(3) 1 d D . P A 1
H6A H 0.717969 0.604410 1.040540 0.116 Uiso 0.540(3) 1 calc R U P A 1
H6B H 0.820912 0.615665 1.015285 0.116 Uiso 0.540(3) 1 calc R U P A 1
C7 C 0.7332(4) 0.7036(4) 0.8926(9) 0.0962(17) Uani 0.540(3) 1 d D . P A 1
H7A H 0.778506 0.718961 0.828410 0.115 Uiso 0.540(3) 1 calc R U P A 1
H7B H 0.738202 0.749691 0.974276 0.115 Uiso 0.540(3) 1 calc R U P A 1
C4A C 0.6157(4) 0.6278(4) 0.6759(8) 0.0487(15) Uani 0.460(3) 1 d D . P A 2
H4A H 0.600518 0.664998 0.761401 0.058 Uiso 0.460(3) 1 calc R U P A 2
C3A C 0.6255(5) 0.5411(5) 0.7793(8) 0.056(2) Uani 0.460(3) 1 d D . P A 2
H3A H 0.571010 0.536762 0.829655 0.067 Uiso 0.460(3) 1 calc R U P A 2
C1A C 0.6699(4) 0.6814(4) 0.6557(8) 0.0765(19) Uani 0.460(3) 1 d D . P A 2
H1AA H 0.639841 0.741478 0.645319 0.092 Uiso 0.460(3) 1 calc R U P A 2
H1AB H 0.688030 0.667570 0.556952 0.092 Uiso 0.460(3) 1 calc R U P A 2
C7A C 0.7594(5) 0.6893(5) 0.7799(10) 0.0962(17) Uani 0.460(3) 1 d D . P A 2
H7AA H 0.808956 0.714754 0.732660 0.115 Uiso 0.460(3) 1 calc R U P A 2
H7AB H 0.748469 0.731661 0.860535 0.115 Uiso 0.460(3) 1 calc R U P A 2
C6A C 0.7893(5) 0.6004(6) 0.8503(10) 0.0967(15) Uani 0.460(3) 1 d D . P A 2
H6AA H 0.839773 0.611192 0.937765 0.116 Uiso 0.460(3) 1 calc R U P A 2
H6AB H 0.814330 0.563913 0.774616 0.116 Uiso 0.460(3) 1 calc R U P A 2
C2A C 0.7152(6) 0.5440(7) 0.9066(9) 0.0728(15) Uani 0.460(3) 1 d D . P A 2
H2AA H 0.701063 0.571223 1.000916 0.087 Uiso 0.460(3) 1 calc R U P A 2
H2AB H 0.737841 0.481686 0.930560 0.087 Uiso 0.460(3) 1 calc R U P A 2
H008 H 0.480(2) 0.641(2) 0.633(4) 0.073(11) 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
Cu01 N008 2.013(2) 3_666 ?
Cu01 N008 2.013(2) . ?
Cu01 N00A 2.0034(19) 3_666 ?
Cu01 N00A 2.0034(19) . ?
O002 C00D 1.234(3) . ?
O003 C00C 1.202(3) . ?
N004 C00B 1.390(3) . ?
N004 C00C 1.389(3) . ?
N004 C00E 1.452(3) . ?
O007 C00B 1.203(3) . ?
N008 C4 1.498(7) . ?
N008 C4A 1.508(6) . ?
N008 H008 0.67(3) . ?
O009 C00D 1.241(3) . ?
N00A H00A 0.8900 . ?
N00A H00B 0.8900 . ?
N00A H00C 0.8900 . ?
N00A H00D 0.8900 . ?
N00A C3 1.409(8) . ?
N00A C3A 1.499(8) . ?
C00B C00F 1.491(3) . ?
C00C C00G 1.487(3) . ?
C00D C00E 1.526(3) . ?
C00E H00E 0.9700 . ?
C00E H00F 0.9700 . ?
C00F C00G 1.381(4) . ?
C00F C00I 1.378(3) . ?
C00G C00K 1.366(3) . ?
C00H H00H 0.9300 . ?
C00H C00I 1.388(4) . ?
C00H C00J 1.367(4) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00K 1.389(4) . ?
C00K H00K 0.9300 . ?
C3 H3 0.9800 . ?
C3 C4 1.470(9) . ?
C3 C2 1.521(9) . ?
C4 H4 0.9800 . ?
C4 C1 1.307(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C6 1.547(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C7 1.518(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.435(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C4A H4A 0.9800 . ?
C4A C3A 1.538(8) . ?
C4A C1A 1.144(7) . ?
C3A H3A 0.9800 . ?
C3A C2A 1.551(9) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C7A 1.537(9) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C6A 1.457(10) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A C2A 1.509(10) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?

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
N008 Cu01 N008 180.0 3_666 . ?
N00A Cu01 N008 84.50(9) 3_666 3_666 ?
N00A Cu01 N008 95.50(9) 3_666 . ?
N00A Cu01 N008 95.50(9) . 3_666 ?
N00A Cu01 N008 84.50(9) . . ?
N00A Cu01 N00A 180.0 3_666 . ?
C00B N004 C00E 125.44(19) . . ?
C00C N004 C00B 112.10(19) . . ?
C00C N004 C00E 122.12(18) . . ?
Cu01 N008 H008 117(3) . . ?
C4 N008 Cu01 113.7(3) . . ?
C4 N008 H008 100(3) . . ?
C4A N008 Cu01 102.7(3) . . ?
C4A N008 H008 124(3) . . ?
Cu01 N00A H00A 109.5 . . ?
Cu01 N00A H00B 109.5 . . ?
Cu01 N00A H00C 110.4 . . ?
Cu01 N00A H00D 110.4 . . ?
H00A N00A H00B 108.0 . . ?
H00C N00A H00D 108.6 . . ?
C3 N00A Cu01 110.9(3) . . ?
C3 N00A H00A 109.5 . . ?
C3 N00A H00B 109.5 . . ?
C3A N00A Cu01 106.8(3) . . ?
C3A N00A H00C 110.4 . . ?
C3A N00A H00D 110.4 . . ?
N004 C00B C00F 105.65(19) . . ?
O007 C00B N004 125.3(2) . . ?
O007 C00B C00F 129.1(2) . . ?
O003 C00C N004 124.4(2) . . ?
O003 C00C C00G 129.5(2) . . ?
N004 C00C C00G 106.08(18) . . ?
O002 C00D O009 125.7(2) . . ?
O002 C00D C00E 118.4(2) . . ?
O009 C00D C00E 115.8(2) . . ?
N004 C00E C00D 113.29(18) . . ?
N004 C00E H00E 108.9 . . ?
N004 C00E H00F 108.9 . . ?
C00D C00E H00E 108.9 . . ?
C00D C00E H00F 108.9 . . ?
H00E C00E H00F 107.7 . . ?
C00G C00F C00B 108.3(2) . . ?
C00I C00F C00B 130.7(2) . . ?
C00I C00F C00G 121.0(2) . . ?
C00F C00G C00C 107.9(2) . . ?
C00K C00G C00C 130.7(2) . . ?
C00K C00G C00F 121.5(2) . . ?
C00I C00H H00H 119.0 . . ?
C00J C00H H00H 119.0 . . ?
C00J C00H C00I 121.9(3) . . ?
C00F C00I C00H 117.1(3) . . ?
C00F C00I H00I 121.4 . . ?
C00H C00I H00I 121.4 . . ?
C00H C00J H00J 119.8 . . ?
C00H C00J C00K 120.4(3) . . ?
C00K C00J H00J 119.8 . . ?
C00G C00K C00J 118.1(3) . . ?
C00G C00K H00K 121.0 . . ?
C00J C00K H00K 121.0 . . ?
N00A C3 H3 97.6 . . ?
N00A C3 C4 120.7(6) . . ?
N00A C3 C2 111.4(7) . . ?
C4 C3 H3 97.6 . . ?
C4 C3 C2 122.6(7) . . ?
C2 C3 H3 97.6 . . ?
N008 C4 H4 95.1 . . ?
C3 C4 N008 109.4(5) . . ?
C3 C4 H4 95.1 . . ?
C1 C4 N008 127.7(6) . . ?
C1 C4 C3 120.5(6) . . ?
C1 C4 H4 95.1 . . ?
C3 C2 H2A 110.8 . . ?
C3 C2 H2B 110.8 . . ?
C3 C2 C6 105.0(6) . . ?
H2A C2 H2B 108.8 . . ?
C6 C2 H2A 110.8 . . ?
C6 C2 H2B 110.8 . . ?
C4 C1 H1A 107.3 . . ?
C4 C1 H1B 107.3 . . ?
C4 C1 C7 120.1(5) . . ?
H1A C1 H1B 106.9 . . ?
C7 C1 H1A 107.3 . . ?
C7 C1 H1B 107.3 . . ?
C2 C6 H6A 108.7 . . ?
C2 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C2 114.1(6) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C1 C7 H7A 108.8 . . ?
C1 C7 H7B 108.8 . . ?
C6 C7 C1 113.9(5) . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N008 C4A H4A 90.5 . . ?
N008 C4A C3A 103.1(5) . . ?
C3A C4A H4A 90.5 . . ?
C1A C4A N008 126.1(6) . . ?
C1A C4A H4A 90.5 . . ?
C1A C4A C3A 130.8(6) . . ?
N00A C3A C4A 98.0(5) . . ?
N00A C3A H3A 108.9 . . ?
N00A C3A C2A 119.5(7) . . ?
C4A C3A H3A 108.9 . . ?
C4A C3A C2A 111.9(6) . . ?
C2A C3A H3A 108.9 . . ?
C4A C1A H1AA 108.0 . . ?
C4A C1A H1AB 108.0 . . ?
C4A C1A C7A 117.3(7) . . ?
H1AA C1A H1AB 107.2 . . ?
C7A C1A H1AA 108.0 . . ?
C7A C1A H1AB 108.0 . . ?
C1A C7A H7AA 109.1 . . ?
C1A C7A H7AB 109.1 . . ?
H7AA C7A H7AB 107.9 . . ?
C6A C7A C1A 112.3(6) . . ?
C6A C7A H7AA 109.1 . . ?
C6A C7A H7AB 109.1 . . ?
C7A C6A H6AA 108.3 . . ?
C7A C6A H6AB 108.3 . . ?
C7A C6A C2A 116.1(7) . . ?
H6AA C6A H6AB 107.4 . . ?
C2A C6A H6AA 108.3 . . ?
C2A C6A H6AB 108.3 . . ?
C3A C2A H2AA 109.7 . . ?
C3A C2A H2AB 109.7 . . ?
C6A C2A C3A 109.8(6) . . ?
C6A C2A H2AA 109.7 . . ?
C6A C2A H2AB 109.7 . . ?
H2AA C2A H2AB 108.2 . . ?

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
Cu01 N008 C4 C3 -1.0(10) . . . . ?
Cu01 N008 C4 C1 161.4(6) . . . . ?
Cu01 N008 C4A C3A -54.8(5) . . . . ?
Cu01 N008 C4A C1A 123.7(8) . . . . ?
Cu01 N00A C3 C4 -10.0(16) . . . . ?
Cu01 N00A C3 C2 -165.1(7) . . . . ?
Cu01 N00A C3A C4A -52.1(4) . . . . ?
Cu01 N00A C3A C2A -173.0(5) . . . . ?
O002 C00D C00E N004 12.4(3) . . . . ?
O003 C00C C00G C00F 177.0(2) . . . . ?
O003 C00C C00G C00K -2.3(4) . . . . ?
N004 C00B C00F C00G -1.4(2) . . . . ?
N004 C00B C00F C00I 178.3(3) . . . . ?
N004 C00C C00G C00F -1.6(2) . . . . ?
N004 C00C C00G C00K 179.1(2) . . . . ?
O007 C00B C00F C00G 178.4(3) . . . . ?
O007 C00B C00F C00I -1.8(4) . . . . ?
N008 C4 C1 C7 -161.0(6) . . . . ?
N008 C4A C3A N00A 70.9(6) . . . . ?
N008 C4A C3A C2A -162.7(6) . . . . ?
N008 C4A C1A C7A 161.1(6) . . . . ?
O009 C00D C00E N004 -169.7(2) . . . . ?
N00A C3 C4 N008 7.3(17) . . . . ?
N00A C3 C4 C1 -156.5(9) . . . . ?
N00A C3 C2 C6 -176.3(9) . . . . ?
N00A C3A C2A C6A 85.1(8) . . . . ?
C00B N004 C00C O003 -178.0(2) . . . . ?
C00B N004 C00C C00G 0.7(2) . . . . ?
C00B N004 C00E C00D -109.4(2) . . . . ?
C00B C00F C00G C00C 1.8(3) . . . . ?
C00B C00F C00G C00K -178.8(2) . . . . ?
C00B C00F C00I C00H 178.9(2) . . . . ?
C00C N004 C00B O007 -179.5(2) . . . . ?
C00C N004 C00B C00F 0.4(2) . . . . ?
C00C N004 C00E C00D 63.4(3) . . . . ?
C00C C00G C00K C00J 178.8(2) . . . . ?
C00E N004 C00B O007 -6.0(4) . . . . ?
C00E N004 C00B C00F 173.8(2) . . . . ?
C00E N004 C00C O003 8.3(3) . . . . ?
C00E N004 C00C C00G -173.01(18) . . . . ?
C00F C00G C00K C00J -0.4(4) . . . . ?
C00G C00F C00I C00H -1.4(4) . . . . ?
C00H C00J C00K C00G -0.5(4) . . . . ?
C00I C00F C00G C00C -177.9(2) . . . . ?
C00I C00F C00G C00K 1.4(4) . . . . ?
C00I C00H C00J C00K 0.5(4) . . . . ?
C00J C00H C00I C00F 0.5(4) . . . . ?
C3 C4 C1 C7 -0.4(13) . . . . ?
C3 C2 C6 C7 -52.9(10) . . . . ?
C4 C3 C2 C6 29.0(16) . . . . ?
C4 C1 C7 C6 -24.3(10) . . . . ?
C2 C3 C4 N008 159.7(10) . . . . ?
C2 C3 C4 C1 -4.2(19) . . . . ?
C2 C6 C7 C1 53.0(9) . . . . ?
C4A C3A C2A C6A -28.5(10) . . . . ?
C4A C1A C7A C6A 34.4(11) . . . . ?
C3A C4A C1A C7A -20.8(13) . . . . ?
C1A C4A C3A N00A -107.5(9) . . . . ?
C1A C4A C3A C2A 18.9(13) . . . . ?
C1A C7A C6A C2A -49.4(10) . . . . ?
C7A C6A C2A C3A 47.3(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 92.0 37.0 '4 water'
2 0.500 0.500 0.000 92.0 37.0 '4 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_npthnidch
_database_code_depnum_ccdc_archive 'CCDC 2130104'
loop_
_audit_author_name
_audit_author_address
'Farukh Arjmand'
;Aligarh Muslim University
India
;
_audit_update_record             
;
2021-12-21 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H24 N3 Ni0.50 O6'
_chemical_formula_weight         383.74

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.34116(7)
_cell_length_b                   8.80306(8)
_cell_length_c                   14.56151(12)
_cell_angle_alpha                84.4454(7)
_cell_angle_beta                 79.6175(7)
_cell_angle_gamma                89.0041(8)
_cell_volume                     921.279(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    28997
_cell_measurement_theta_min      2.3170
_cell_measurement_theta_max      26.1650

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             406
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.594
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.50614
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            52455
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.324
_diffrn_reflns_theta_max         27.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4078
_reflns_number_gt                3722
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0808P)²+0.9440P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4078
_refine_ls_number_parameters     235
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1630
_refine_ls_wR_factor_gt          0.1576
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.000000 0.500000 0.500000 0.03734(17) Uani 1 2 d DS . P . .
O2 O -0.1185(3) 0.6591(2) 0.59378(15) 0.0471(5) Uani 1 1 d D . . . .
H2A H -0.046(4) 0.692(4) 0.627(2) 0.071 Uiso 1 1 d D U . . .
H2B H -0.170(5) 0.735(3) 0.569(2) 0.071 Uiso 1 1 d D U . . .
O15 O 0.1255(3) 0.7023(3) 0.70354(15) 0.0531(5) Uani 1 1 d . . . . .
N24 N -0.1306(3) 0.6065(3) 0.39464(18) 0.0456(5) Uani 1 1 d . . . . .
H24A H -0.173758 0.536471 0.363924 0.055 Uiso 1 1 calc R U . . .
H24B H -0.225670 0.662058 0.419962 0.055 Uiso 1 1 calc R U . . .
N25 N 0.2158(3) 0.6503(3) 0.43779(17) 0.0447(5) Uani 1 1 d . . . . .
H25A H 0.258666 0.695617 0.481670 0.054 Uiso 1 1 calc R U . . .
H25B H 0.308439 0.599458 0.406098 0.054 Uiso 1 1 calc R U . . .
O14 O 0.3119(3) 0.8425(3) 0.59083(16) 0.0591(6) Uani 1 1 d . . . . .
N3 N 0.3815(4) 0.6735(3) 0.81601(18) 0.0514(6) Uani 1 1 d . . . . .
O17 O 0.4547(4) 0.4632(3) 0.73487(18) 0.0712(7) Uani 1 1 d . . . . .
O16 O 0.2693(5) 0.8293(4) 0.9314(2) 0.0882(9) Uani 1 1 d . . . . .
C13 C 0.2696(4) 0.7747(3) 0.6716(2) 0.0448(6) Uani 1 1 d . . . . .
C10 C 0.3331(4) 0.4421(4) 0.9030(2) 0.0568(8) Uani 1 1 d . . . . .
C12 C 0.4124(5) 0.7849(4) 0.7355(2) 0.0565(8) Uani 1 1 d . . . . .
H12A H 0.535260 0.770176 0.699751 0.068 Uiso 1 1 calc R U . . .
H12B H 0.407946 0.886242 0.756739 0.068 Uiso 1 1 calc R U . . .
C11 C 0.3991(4) 0.5191(4) 0.8075(2) 0.0529(7) Uani 1 1 d . . . . .
C5 C 0.2758(4) 0.5519(5) 0.9616(2) 0.0608(9) Uani 1 1 d . . . . .
C4 C 0.3038(5) 0.7041(5) 0.9068(2) 0.0596(8) Uani 1 1 d . . . . .
C22 C 0.2879(5) 0.8618(4) 0.3085(3) 0.0666(10) Uani 1 1 d . . . . .
H22A H 0.371320 0.796564 0.270304 0.080 Uiso 1 1 calc R U . . .
H22B H 0.359875 0.915155 0.345041 0.080 Uiso 1 1 calc R U . . .
C9 C 0.3227(6) 0.2874(5) 0.9327(3) 0.0777(12) Uani 1 1 d . . . . .
H9 H 0.363533 0.213388 0.892224 0.093 Uiso 1 1 calc R U . . .
C18 C 0.0027(6) 0.7046(5) 0.3298(3) 0.0799(13) Uani 1 1 d . . . . .
H18 H 0.073026 0.631628 0.290462 0.096 Uiso 1 1 calc R U . . .
C19 C -0.0737(6) 0.8092(4) 0.2608(3) 0.0676(10) Uani 1 1 d . . . . .
H19A H -0.170670 0.869682 0.294268 0.081 Uiso 1 1 calc R U . . .
H19B H -0.130376 0.748637 0.221277 0.081 Uiso 1 1 calc R U . . .
C6 C 0.2011(6) 0.5125(7) 1.0554(3) 0.0878(15) Uani 1 1 d . . . . .
H6 H 0.160888 0.586102 1.096258 0.105 Uiso 1 1 calc R U . . .
C23 C 0.1416(7) 0.7649(6) 0.3740(3) 0.0879(16) Uani 1 1 d . . . . .
H23 H 0.074274 0.836565 0.415320 0.105 Uiso 1 1 calc R U . . .
C8 C 0.2476(7) 0.2499(7) 1.0265(4) 0.0955(17) Uani 1 1 d . . . . .
H8 H 0.236934 0.147568 1.049450 0.115 Uiso 1 1 calc R U . . .
C7 C 0.1895(7) 0.3568(8) 1.0852(3) 0.0981(18) Uani 1 1 d . . . . .
H7 H 0.140292 0.326139 1.147560 0.118 Uiso 1 1 calc R U . . .
C20 C 0.0640(8) 0.9154(6) 0.1990(4) 0.1016(13) Uani 1 1 d . . . . .
H20A H 0.128219 0.861160 0.147750 0.122 Uiso 1 1 calc R U . . .
H20B H -0.002697 0.999359 0.172036 0.122 Uiso 1 1 calc R U . . .
O1 O -0.3262(4) 0.8643(3) 0.5033(2) 0.0749(8) Uani 1 1 d G . . . .
H1C H -0.309955 0.949397 0.469956 0.112 Uiso 1 1 d G U . . .
H1D H -0.441513 0.861632 0.525462 0.112 Uiso 1 1 d G U . . .
C1 C 0.1995(8) 0.9770(6) 0.2454(4) 0.1016(13) Uani 1 1 d . . . . .
H1A H 0.140764 1.055822 0.282720 0.122 Uiso 1 1 calc R U . . .
H1B H 0.296545 1.025285 0.197980 0.122 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
Ni1 N24 2.091(2) . ?
Ni1 N24 2.091(2) 2_566 ?
Ni1 N25 2.099(2) 2_566 ?
Ni1 N25 2.099(2) . ?
Ni1 O2 2.117(2) 2_566 ?
Ni1 O2 2.117(2) . ?
O2 H2A 0.847(18) . ?
O2 H2B 0.846(17) . ?
O15 C13 1.237(4) . ?
N24 C18 1.460(4) . ?
N24 H24A 0.8900 . ?
N24 H24B 0.8900 . ?
N25 C23 1.469(4) . ?
N25 H25A 0.8900 . ?
N25 H25B 0.8900 . ?
O14 C13 1.255(3) . ?
N3 C11 1.378(4) . ?
N3 C4 1.392(4) . ?
N3 C12 1.441(4) . ?
O17 C11 1.211(4) . ?
O16 C4 1.200(5) . ?
C13 C12 1.531(4) . ?
C10 C5 1.362(6) . ?
C10 C9 1.388(5) . ?
C10 C11 1.488(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C5 C6 1.390(5) . ?
C5 C4 1.489(5) . ?
C22 C23 1.516(5) . ?
C22 C1 1.519(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C9 C8 1.388(7) . ?
C9 H9 0.9300 . ?
C18 C23 1.434(6) . ?
C18 C19 1.476(5) . ?
C18 H18 0.9800 . ?
C19 C20 1.499(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C6 C7 1.396(8) . ?
C6 H6 0.9300 . ?
C23 H23 0.9800 . ?
C8 C7 1.345(8) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
C20 C1 1.439(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
O1 H1C 0.8506 . ?
O1 H1D 0.8496 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?

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
N24 Ni1 N24 180.00(11) . 2_566 ?
N24 Ni1 N25 97.27(9) . 2_566 ?
N24 Ni1 N25 82.73(9) 2_566 2_566 ?
N24 Ni1 N25 82.74(9) . . ?
N24 Ni1 N25 97.27(9) 2_566 . ?
N25 Ni1 N25 180.0 2_566 . ?
N24 Ni1 O2 89.17(9) . 2_566 ?
N24 Ni1 O2 90.83(9) 2_566 2_566 ?
N25 Ni1 O2 92.05(9) 2_566 2_566 ?
N25 Ni1 O2 87.95(9) . 2_566 ?
N24 Ni1 O2 90.83(9) . . ?
N24 Ni1 O2 89.17(9) 2_566 . ?
N25 Ni1 O2 87.95(9) 2_566 . ?
N25 Ni1 O2 92.05(9) . . ?
O2 Ni1 O2 180.0 2_566 . ?
Ni1 O2 H2A 115(2) . . ?
Ni1 O2 H2B 115(2) . . ?
H2A O2 H2B 108(3) . . ?
C18 N24 Ni1 109.1(2) . . ?
C18 N24 H24A 109.9 . . ?
Ni1 N24 H24A 109.9 . . ?
C18 N24 H24B 109.9 . . ?
Ni1 N24 H24B 109.9 . . ?
H24A N24 H24B 108.3 . . ?
C23 N25 Ni1 107.8(2) . . ?
C23 N25 H25A 110.1 . . ?
Ni1 N25 H25A 110.1 . . ?
C23 N25 H25B 110.1 . . ?
Ni1 N25 H25B 110.1 . . ?
H25A N25 H25B 108.5 . . ?
C11 N3 C4 112.1(3) . . ?
C11 N3 C12 122.0(3) . . ?
C4 N3 C12 125.1(3) . . ?
O15 C13 O14 126.3(3) . . ?
O15 C13 C12 118.0(3) . . ?
O14 C13 C12 115.6(3) . . ?
C5 C10 C9 122.8(4) . . ?
C5 C10 C11 108.0(3) . . ?
C9 C10 C11 129.2(4) . . ?
N3 C12 C13 112.7(2) . . ?
N3 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
N3 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
O17 C11 N3 124.8(3) . . ?
O17 C11 C10 129.2(3) . . ?
N3 C11 C10 106.0(3) . . ?
C10 C5 C6 120.7(4) . . ?
C10 C5 C4 108.7(3) . . ?
C6 C5 C4 130.6(4) . . ?
O16 C4 N3 124.9(4) . . ?
O16 C4 C5 130.0(4) . . ?
N3 C4 C5 105.2(3) . . ?
C23 C22 C1 110.8(4) . . ?
C23 C22 H22A 109.5 . . ?
C1 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C1 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C10 C9 C8 115.8(5) . . ?
C10 C9 H9 122.1 . . ?
C8 C9 H9 122.1 . . ?
C23 C18 N24 113.0(3) . . ?
C23 C18 C19 117.1(3) . . ?
N24 C18 C19 116.2(3) . . ?
C23 C18 H18 102.5 . . ?
N24 C18 H18 102.5 . . ?
C19 C18 H18 102.5 . . ?
C18 C19 C20 115.2(4) . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C5 C6 C7 116.6(5) . . ?
C5 C6 H6 121.7 . . ?
C7 C6 H6 121.7 . . ?
C18 C23 N25 113.0(3) . . ?
C18 C23 C22 114.9(4) . . ?
N25 C23 C22 114.3(3) . . ?
C18 C23 H23 104.4 . . ?
N25 C23 H23 104.4 . . ?
C22 C23 H23 104.4 . . ?
C7 C8 C9 122.2(5) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C8 C7 C6 121.9(4) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C1 C20 C19 114.8(4) . . ?
C1 C20 H20A 108.6 . . ?
C19 C20 H20A 108.6 . . ?
C1 C20 H20B 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.5 . . ?
H1C O1 H1D 104.5 . . ?
C20 C1 C22 115.2(4) . . ?
C20 C1 H1A 108.5 . . ?
C22 C1 H1A 108.5 . . ?
C20 C1 H1B 108.5 . . ?
C22 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?

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
C11 N3 C12 C13 65.6(4) . . . . ?
C4 N3 C12 C13 -103.6(4) . . . . ?
O15 C13 C12 N3 16.0(4) . . . . ?
O14 C13 C12 N3 -164.1(3) . . . . ?
C4 N3 C11 O17 176.4(3) . . . . ?
C12 N3 C11 O17 6.0(5) . . . . ?
C4 N3 C11 C10 -2.4(4) . . . . ?
C12 N3 C11 C10 -172.8(3) . . . . ?
C5 C10 C11 O17 -177.0(4) . . . . ?
C9 C10 C11 O17 1.5(6) . . . . ?
C5 C10 C11 N3 1.7(4) . . . . ?
C9 C10 C11 N3 -179.8(4) . . . . ?
C9 C10 C5 C6 -0.7(5) . . . . ?
C11 C10 C5 C6 177.9(3) . . . . ?
C9 C10 C5 C4 -179.1(3) . . . . ?
C11 C10 C5 C4 -0.5(4) . . . . ?
C11 N3 C4 O16 -177.7(4) . . . . ?
C12 N3 C4 O16 -7.6(6) . . . . ?
C11 N3 C4 C5 2.1(4) . . . . ?
C12 N3 C4 C5 172.1(3) . . . . ?
C10 C5 C4 O16 178.9(4) . . . . ?
C6 C5 C4 O16 0.7(7) . . . . ?
C10 C5 C4 N3 -0.9(4) . . . . ?
C6 C5 C4 N3 -179.1(4) . . . . ?
C5 C10 C9 C8 0.8(6) . . . . ?
C11 C10 C9 C8 -177.6(4) . . . . ?
Ni1 N24 C18 C23 -30.1(5) . . . . ?
Ni1 N24 C18 C19 -169.6(3) . . . . ?
C23 C18 C19 C20 38.6(7) . . . . ?
N24 C18 C19 C20 176.4(4) . . . . ?
C10 C5 C6 C7 0.3(6) . . . . ?
C4 C5 C6 C7 178.3(4) . . . . ?
N24 C18 C23 N25 43.9(6) . . . . ?
C19 C18 C23 N25 -177.0(4) . . . . ?
N24 C18 C23 C22 177.5(4) . . . . ?
C19 C18 C23 C22 -43.5(7) . . . . ?
Ni1 N25 C23 C18 -34.0(5) . . . . ?
Ni1 N25 C23 C22 -167.8(3) . . . . ?
C1 C22 C23 C18 47.1(7) . . . . ?
C1 C22 C23 N25 -179.9(4) . . . . ?
C10 C9 C8 C7 -0.5(7) . . . . ?
C9 C8 C7 C6 0.1(8) . . . . ?
C5 C6 C7 C8 0.0(7) . . . . ?
C18 C19 C20 C1 -39.4(7) . . . . ?
C19 C20 C1 C22 46.0(8) . . . . ?
C23 C22 C1 C20 -49.1(7) . . . . ?

_refine_diff_density_max         1.068
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.067



####################################################################### 
# 
# 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_ov_pthzndch
_database_code_depnum_ccdc_archive 'CCDC 2128796'
loop_
_audit_author_name
_audit_author_address
'Farukh Arjmand'
;Aligarh Muslim University
India
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;
_audit_creation_date             2021-12-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H30 N4 O2 Zn, 2(C10 H6 N O4), 2(H2 O)'
_chemical_formula_sum            'C32 H46 N6 O12 Zn'
_chemical_formula_weight         772.12
_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      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                   7.34210(10)
_cell_length_b                   8.85610(10)
_cell_length_c                   14.57880(10)
_cell_angle_alpha                84.7290(10)
_cell_angle_beta                 78.9700(10)
_cell_angle_gamma                88.7750(10)
_cell_volume                     926.496(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    28123
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      2.2970
_cell_measurement_theta_max      26.0120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_min  0.85039
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             406
_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  0.0434
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53739
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.459
_diffrn_reflns_theta_min         2.309
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3551
_reflns_number_total             4092
_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_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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         0.923
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0629P)²+0.4691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1251
_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,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O007(H00U,H00V)
2.b Rotating group:
 O002(H00A,H00B)
2.c Ternary CH refined with riding coordinates:
 C00H(H00H), C00J(H00J)
2.d Secondary CH2 refined with riding coordinates:
 N005(H00C,H00D), C00D(H00O,H00P), C00G(H00E,H00F), C00K(H00G,H00I), C00N(H00K,
 H00L), C00O(H00M,H00N)
2.e Aromatic/amide H refined with riding coordinates:
 C00L(H00Q), C00M(H00R), C00P(H00S), C00Q(H00T)
;
_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
Zn01 Zn 0.500000 0.500000 0.000000 0.03941(14) Uani 1 2 d S . P . .
O002 O 0.3755(2) 0.66513(19) 0.09844(12) 0.0480(4) Uani 1 1 d . . . . .
H00A H 0.457471 0.695213 0.126961 0.072 Uiso 1 1 d R U . . .
H00B H 0.344560 0.745182 0.067702 0.072 Uiso 1 1 d R U . . .
O003 O 0.6277(2) 0.7013(2) 0.20370(12) 0.0538(4) Uani 1 1 d . . . . .
N004 N 0.6319(3) 0.3900(3) 0.10655(16) 0.0471(5) Uani 1 1 d . . . . .
N005 N 0.2814(3) 0.3460(2) 0.06460(14) 0.0438(4) Uani 1 1 d . . . . .
H00C H 0.189995 0.395190 0.099097 0.053 Uiso 1 1 calc R U . . .
H00D H 0.235761 0.303193 0.020951 0.053 Uiso 1 1 calc R U . . .
O006 O 0.8159(3) 0.8391(2) 0.09079(13) 0.0581(5) Uani 1 1 d . . . . .
O007 O 1.1791(3) 0.8702(3) 0.00270(17) 0.0747(7) Uani 1 1 d G . . . .
H00U H 1.064355 0.860960 0.026398 0.112 Uiso 1 1 d G U . . .
H00V H 1.188149 0.957756 -0.026983 0.112 Uiso 1 1 d G U . . .
O008 O 0.9559(3) 0.4614(3) 0.23458(15) 0.0685(6) Uani 1 1 d . . . . .
N009 N 0.8829(3) 0.6713(3) 0.31566(14) 0.0489(5) Uani 1 1 d . . . . .
O00A O 0.7701(4) 0.8290(3) 0.43121(18) 0.0860(7) Uani 1 1 d . . . . .
C00B C 0.8337(4) 0.4421(3) 0.40275(19) 0.0540(7) Uani 1 1 d . . . . .
C00C C 0.9001(4) 0.5182(3) 0.30764(18) 0.0504(6) Uani 1 1 d . . . . .
C00D C 0.9144(4) 0.7819(3) 0.23486(19) 0.0533(6) Uani 1 1 d . . . . .
H00O H 1.037608 0.766521 0.198626 0.064 Uiso 1 1 calc R U . . .
H00P H 0.909983 0.882700 0.256153 0.064 Uiso 1 1 calc R U . . .
C00E C 0.7726(3) 0.7723(3) 0.17171(17) 0.0433(5) Uani 1 1 d . . . . .
C00F C 0.7759(4) 0.5529(4) 0.46187(18) 0.0579(7) Uani 1 1 d . . . . .
C00G C 0.2135(4) 0.1353(3) 0.1925(2) 0.0595(7) Uani 1 1 d . . . . .
H00E H 0.137408 0.084321 0.157406 0.071 Uiso 1 1 calc R U . . .
H00F H 0.133946 0.201936 0.232056 0.071 Uiso 1 1 calc R U . . .
C00H C 0.4919(4) 0.3009(3) 0.1746(2) 0.0608(7) Uani 1 1 d . . . . .
H00H H 0.418457 0.372948 0.213922 0.073 Uiso 1 1 calc R U . . .
C00I C 0.8041(4) 0.7038(4) 0.40675(19) 0.0575(7) Uani 1 1 d . . . . .
C00J C 0.3617(4) 0.2286(3) 0.1247(2) 0.0568(7) Uani 1 1 d . . . . .
H00J H 0.434526 0.159043 0.083310 0.068 Uiso 1 1 calc R U . . .
C00K C 0.5737(5) 0.1887(4) 0.2395(2) 0.0657(8) Uani 1 1 d . . . . .
H00G H 0.663267 0.126040 0.202027 0.079 Uiso 1 1 calc R U . . .
H00I H 0.639984 0.243845 0.277243 0.079 Uiso 1 1 calc R U . . .
C00L C 0.8234(5) 0.2894(4) 0.4330(2) 0.0729(9) Uani 1 1 d . . . . .
H00Q H 0.864972 0.215597 0.392421 0.087 Uiso 1 1 calc R U . . .
C00M C 0.7004(5) 0.5146(6) 0.5554(2) 0.0839(11) Uani 1 1 d . . . . .
H00R H 0.659384 0.588283 0.596159 0.101 Uiso 1 1 calc R U . . .
C00N C 0.4341(6) 0.0874(4) 0.3037(2) 0.0806(10) Uani 1 1 d . . . . .
H00K H 0.499015 0.007688 0.334759 0.097 Uiso 1 1 calc R U . . .
H00L H 0.363810 0.146022 0.351591 0.097 Uiso 1 1 calc R U . . .
C00O C 0.3035(6) 0.0175(4) 0.2539(3) 0.0838(11) Uani 1 1 d . . . . .
H00M H 0.207180 -0.035410 0.299610 0.101 Uiso 1 1 calc R U . . .
H00N H 0.369912 -0.056529 0.214784 0.101 Uiso 1 1 calc R U . . .
C00P C 0.6886(5) 0.3600(6) 0.5859(3) 0.0953(14) Uani 1 1 d . . . . .
H00S H 0.638552 0.330440 0.648324 0.114 Uiso 1 1 calc R U . . .
C00Q C 0.7487(6) 0.2518(5) 0.5262(3) 0.0914(13) Uani 1 1 d . . . . .
H00T H 0.738936 0.150112 0.548926 0.110 Uiso 1 1 calc R U . . .
H004 H 0.683(4) 0.440(4) 0.129(2) 0.051(9) 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
Zn01 O002 2.2047(17) . ?
Zn01 O002 2.2047(17) 2_665 ?
Zn01 N004 2.135(2) 2_665 ?
Zn01 N004 2.135(2) . ?
Zn01 N005 2.1454(19) 2_665 ?
Zn01 N005 2.1454(19) . ?
O002 H00A 0.8539 . ?
O002 H00B 0.8536 . ?
O003 C00E 1.236(3) . ?
N004 C00H 1.471(3) . ?
N004 H004 0.72(3) . ?
N005 H00C 0.8900 . ?
N005 H00D 0.8900 . ?
N005 C00J 1.483(3) . ?
O006 C00E 1.256(3) . ?
O007 H00U 0.8501 . ?
O007 H00V 0.8497 . ?
O008 C00C 1.216(3) . ?
N009 C00C 1.373(4) . ?
N009 C00D 1.447(3) . ?
N009 C00I 1.396(4) . ?
O00A C00I 1.202(4) . ?
C00B C00C 1.482(3) . ?
C00B C00F 1.372(4) . ?
C00B C00L 1.383(4) . ?
C00D H00O 0.9700 . ?
C00D H00P 0.9700 . ?
C00D C00E 1.525(3) . ?
C00F C00I 1.492(4) . ?
C00F C00M 1.384(4) . ?
C00G H00E 0.9700 . ?
C00G H00F 0.9700 . ?
C00G C00J 1.523(4) . ?
C00G C00O 1.534(4) . ?
C00H H00H 0.9800 . ?
C00H C00J 1.494(4) . ?
C00H C00K 1.504(4) . ?
C00J H00J 0.9800 . ?
C00K H00G 0.9700 . ?
C00K H00I 0.9700 . ?
C00K C00N 1.500(4) . ?
C00L H00Q 0.9300 . ?
C00L C00Q 1.377(5) . ?
C00M H00R 0.9300 . ?
C00M C00P 1.399(6) . ?
C00N H00K 0.9700 . ?
C00N H00L 0.9700 . ?
C00N C00O 1.484(5) . ?
C00O H00M 0.9700 . ?
C00O H00N 0.9700 . ?
C00P H00S 0.9300 . ?
C00P C00Q 1.364(6) . ?
C00Q H00T 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
O002 Zn01 O002 180.0 . 2_665 ?
N004 Zn01 O002 90.53(8) . 2_665 ?
N004 Zn01 O002 90.53(8) 2_665 . ?
N004 Zn01 O002 89.47(8) . . ?
N004 Zn01 O002 89.47(8) 2_665 2_665 ?
N004 Zn01 N004 180.0 2_665 . ?
N004 Zn01 N005 81.70(8) . . ?
N004 Zn01 N005 98.30(8) . 2_665 ?
N004 Zn01 N005 81.70(8) 2_665 2_665 ?
N004 Zn01 N005 98.30(8) 2_665 . ?
N005 Zn01 O002 88.28(7) 2_665 2_665 ?
N005 Zn01 O002 91.72(7) 2_665 . ?
N005 Zn01 O002 88.28(7) . . ?
N005 Zn01 O002 91.72(7) . 2_665 ?
N005 Zn01 N005 180.0 2_665 . ?
Zn01 O002 H00A 109.7 . . ?
Zn01 O002 H00B 109.5 . . ?
H00A O002 H00B 104.3 . . ?
Zn01 N004 H004 115(2) . . ?
C00H N004 Zn01 108.49(16) . . ?
C00H N004 H004 112(2) . . ?
Zn01 N005 H00C 110.2 . . ?
Zn01 N005 H00D 110.2 . . ?
H00C N005 H00D 108.5 . . ?
C00J N005 Zn01 107.44(15) . . ?
C00J N005 H00C 110.2 . . ?
C00J N005 H00D 110.2 . . ?
H00U O007 H00V 104.5 . . ?
C00C N009 C00D 122.3(2) . . ?
C00C N009 C00I 112.2(2) . . ?
C00I N009 C00D 124.7(2) . . ?
C00F C00B C00C 107.6(2) . . ?
C00F C00B C00L 122.5(3) . . ?
C00L C00B C00C 129.9(3) . . ?
O008 C00C N009 124.6(2) . . ?
O008 C00C C00B 128.8(3) . . ?
N009 C00C C00B 106.6(2) . . ?
N009 C00D H00O 109.0 . . ?
N009 C00D H00P 109.0 . . ?
N009 C00D C00E 112.9(2) . . ?
H00O C00D H00P 107.8 . . ?
C00E C00D H00O 109.0 . . ?
C00E C00D H00P 109.0 . . ?
O003 C00E O006 126.2(2) . . ?
O003 C00E C00D 118.2(2) . . ?
O006 C00E C00D 115.6(2) . . ?
C00B C00F C00I 108.7(2) . . ?
C00B C00F C00M 120.4(3) . . ?
C00M C00F C00I 130.8(3) . . ?
H00E C00G H00F 108.1 . . ?
C00J C00G H00E 109.6 . . ?
C00J C00G H00F 109.6 . . ?
C00J C00G C00O 110.5(3) . . ?
C00O C00G H00E 109.6 . . ?
C00O C00G H00F 109.6 . . ?
N004 C00H H00H 106.8 . . ?
N004 C00H C00J 110.0(2) . . ?
N004 C00H C00K 113.6(3) . . ?
C00J C00H H00H 106.8 . . ?
C00J C00H C00K 112.5(2) . . ?
C00K C00H H00H 106.8 . . ?
N009 C00I C00F 104.9(3) . . ?
O00A C00I N009 125.0(3) . . ?
O00A C00I C00F 130.1(3) . . ?
N005 C00J C00G 112.5(2) . . ?
N005 C00J C00H 109.7(2) . . ?
N005 C00J H00J 107.5 . . ?
C00G C00J H00J 107.5 . . ?
C00H C00J C00G 111.9(2) . . ?
C00H C00J H00J 107.5 . . ?
C00H C00K H00G 108.7 . . ?
C00H C00K H00I 108.7 . . ?
H00G C00K H00I 107.6 . . ?
C00N C00K C00H 114.3(3) . . ?
C00N C00K H00G 108.7 . . ?
C00N C00K H00I 108.7 . . ?
C00B C00L H00Q 121.6 . . ?
C00Q C00L C00B 116.9(4) . . ?
C00Q C00L H00Q 121.6 . . ?
C00F C00M H00R 121.5 . . ?
C00F C00M C00P 117.1(4) . . ?
C00P C00M H00R 121.5 . . ?
C00K C00N H00K 109.0 . . ?
C00K C00N H00L 109.0 . . ?
H00K C00N H00L 107.8 . . ?
C00O C00N C00K 112.9(3) . . ?
C00O C00N H00K 109.0 . . ?
C00O C00N H00L 109.0 . . ?
C00G C00O H00M 109.2 . . ?
C00G C00O H00N 109.2 . . ?
C00N C00O C00G 112.2(3) . . ?
C00N C00O H00M 109.2 . . ?
C00N C00O H00N 109.2 . . ?
H00M C00O H00N 107.9 . . ?
C00M C00P H00S 119.2 . . ?
C00Q C00P C00M 121.5(3) . . ?
C00Q C00P H00S 119.2 . . ?
C00L C00Q H00T 119.2 . . ?
C00P C00Q C00L 121.6(4) . . ?
C00P C00Q H00T 119.2 . . ?

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
Zn01 N004 C00H C00J 38.7(3) . . . . ?
Zn01 N004 C00H C00K 165.8(2) . . . . ?
Zn01 N005 C00J C00G 166.0(2) . . . . ?
Zn01 N005 C00J C00H 40.7(3) . . . . ?
N004 C00H C00J N005 -54.2(3) . . . . ?
N004 C00H C00J C00G -179.8(2) . . . . ?
N004 C00H C00K C00N -174.9(3) . . . . ?
N009 C00D C00E O003 16.0(4) . . . . ?
N009 C00D C00E O006 -164.1(2) . . . . ?
C00B C00F C00I N009 -1.1(3) . . . . ?
C00B C00F C00I O00A 179.1(3) . . . . ?
C00B C00F C00M C00P 0.7(5) . . . . ?
C00B C00L C00Q C00P -0.4(5) . . . . ?
C00C N009 C00D C00E 65.6(3) . . . . ?
C00C N009 C00I O00A -178.0(3) . . . . ?
C00C N009 C00I C00F 2.2(3) . . . . ?
C00C C00B C00F C00I -0.2(3) . . . . ?
C00C C00B C00F C00M 177.8(3) . . . . ?
C00C C00B C00L C00Q -177.8(3) . . . . ?
C00D N009 C00C O008 5.8(4) . . . . ?
C00D N009 C00C C00B -172.7(2) . . . . ?
C00D N009 C00I O00A -7.9(4) . . . . ?
C00D N009 C00I C00F 172.3(2) . . . . ?
C00F C00B C00C O008 -176.9(3) . . . . ?
C00F C00B C00C N009 1.6(3) . . . . ?
C00F C00B C00L C00Q 1.1(5) . . . . ?
C00F C00M C00P C00Q 0.0(5) . . . . ?
C00H C00K C00N C00O 48.7(5) . . . . ?
C00I N009 C00C O008 176.1(3) . . . . ?
C00I N009 C00C C00B -2.4(3) . . . . ?
C00I N009 C00D C00E -103.5(3) . . . . ?
C00I C00F C00M C00P 178.3(3) . . . . ?
C00J C00G C00O C00N 54.6(4) . . . . ?
C00J C00H C00K C00N -49.1(4) . . . . ?
C00K C00H C00J N005 178.1(3) . . . . ?
C00K C00H C00J C00G 52.5(4) . . . . ?
C00K C00N C00O C00G -51.3(5) . . . . ?
C00L C00B C00C O008 2.1(5) . . . . ?
C00L C00B C00C N009 -179.4(3) . . . . ?
C00L C00B C00F C00I -179.4(3) . . . . ?
C00L C00B C00F C00M -1.3(4) . . . . ?
C00M C00F C00I N009 -178.9(3) . . . . ?
C00M C00F C00I O00A 1.3(5) . . . . ?
C00M C00P C00Q C00L -0.2(6) . . . . ?
C00O C00G C00J N005 -179.1(3) . . . . ?
C00O C00G C00J C00H -55.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
