# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 1940578'
loop_
_audit_author_name
_audit_author_address
'Lisa van Wyk'
;Stellenbosch University
South Africa
;
_audit_update_record             
;
2019-07-15 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            1
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 N2 O4 Zn'
_chemical_formula_sum            'C24 H16 N2 O4 Zn'
_chemical_formula_weight         461.76

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'

_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'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.5982(15)
_cell_length_b                   26.508(5)
_cell_length_c                   16.115(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.22(3)
_cell_angle_gamma                90
_cell_volume                     3204.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9564
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      28.06

_exptl_crystal_description       Rod
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.957
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.081
_exptl_absorpt_coefficient_mu    0.788
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7001
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            85516
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.000
_diffrn_reflns_theta_max         28.380
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8016
_reflns_number_gt                5775
_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.
 
 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.
;

_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  ?
_refine_special_details          SQUEEZE,Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+1.6644P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8016
_refine_ls_number_parameters     552
_refine_ls_number_restraints     1837
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1040
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.001
_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
Zn1 Zn 1.21641(3) 0.39298(2) 0.43199(2) 0.03396(8) Uani 1 1 d . U . . .
O1 O 0.9752(14) 0.3731(5) 0.3839(6) 0.0326(14) Uani 0.502(2) 1 d D U P A 1
O2 O 1.1276(4) 0.37020(15) 0.2796(3) 0.0399(9) Uani 0.502(2) 1 d D U P A 1
O3 O -0.2135(8) 0.1851(2) 0.0070(4) 0.0425(12) Uani 0.502(2) 1 d D U P A 1
O4 O -0.022(2) 0.1382(5) -0.0477(10) 0.0284(17) Uani 0.502(2) 1 d D U P A 1
C1 C 0.9864(7) 0.3649(2) 0.3072(4) 0.0317(11) Uani 0.502(2) 1 d D U P A 1
C2 C 0.8229(6) 0.34443(17) 0.2532(3) 0.0338(10) Uani 0.502(2) 1 d D U P A 1
C3 C 0.6628(12) 0.3414(6) 0.2838(8) 0.0365(16) Uani 0.502(2) 1 d D U P A 1
H3 H 0.654419 0.353748 0.338346 0.044 Uiso 0.502(2) 1 calc R U P A 1
C4 C 0.5140(15) 0.3201(4) 0.2342(6) 0.0414(18) Uani 0.502(2) 1 d D U P A 1
H4 H 0.403596 0.318928 0.254715 0.050 Uiso 0.502(2) 1 calc R U P A 1
C5 C 0.5254(5) 0.3007(2) 0.1551(3) 0.0495(12) Uani 0.502(2) 1 d D U P A 1
C6 C 0.6863(5) 0.3036(2) 0.1265(3) 0.0582(13) Uani 0.502(2) 1 d D U P A 1
H6 H 0.697731 0.289856 0.073224 0.070 Uiso 0.502(2) 1 calc R U P A 1
C7 C 0.8310(5) 0.3264(2) 0.1745(3) 0.0482(12) Uani 0.502(2) 1 d D U P A 1
H7 H 0.939030 0.329706 0.152349 0.058 Uiso 0.502(2) 1 calc R U P A 1
C8 C 0.3743(5) 0.2701(2) 0.1088(3) 0.0495(12) Uani 0.502(2) 1 d D U P A 1
C9 C 0.1989(5) 0.2853(2) 0.1093(4) 0.0636(14) Uani 0.502(2) 1 d D U P A 1
H9 H 0.174472 0.316041 0.135541 0.076 Uiso 0.502(2) 1 calc R U P A 1
C10 C 0.0596(5) 0.2549(2) 0.0706(4) 0.0586(13) Uani 0.502(2) 1 d D U P A 1
H10 H -0.060242 0.264657 0.071750 0.070 Uiso 0.502(2) 1 calc R U P A 1
C11 C 0.0942(6) 0.2105(2) 0.0305(3) 0.0390(11) Uani 0.502(2) 1 d D U P A 1
C12 C 0.2701(11) 0.1980(4) 0.0242(8) 0.0339(17) Uani 0.502(2) 1 d D U P A 1
H12 H 0.294219 0.169227 -0.007380 0.041 Uiso 0.502(2) 1 calc R U P A 1
C13 C 0.4098(13) 0.2274(3) 0.0640(6) 0.0376(17) Uani 0.502(2) 1 d D U P A 1
H13 H 0.529456 0.218453 0.060516 0.045 Uiso 0.502(2) 1 calc R U P A 1
C14 C -0.0567(9) 0.1764(2) -0.0050(5) 0.0358(13) Uani 0.502(2) 1 d D U P A 1
O1A O 0.9476(13) 0.3777(5) 0.3957(5) 0.0264(13) Uani 0.498(2) 1 d D U P A 2
O2A O 1.1283(4) 0.34759(16) 0.3134(3) 0.0426(9) Uani 0.498(2) 1 d D U P A 2
O3A O -0.2170(8) 0.1677(2) 0.0293(4) 0.0413(12) Uani 0.498(2) 1 d D U P A 2
O4A O -0.041(2) 0.1304(5) -0.0465(11) 0.0320(19) Uani 0.498(2) 1 d D U P A 2
C1A C 0.9755(7) 0.3521(2) 0.3333(4) 0.0313(12) Uani 0.498(2) 1 d D U P A 2
C2A C 0.8187(6) 0.32432(19) 0.2842(3) 0.0390(11) Uani 0.498(2) 1 d D U P A 2
C3A C 0.6446(12) 0.3377(6) 0.2908(8) 0.0363(16) Uani 0.498(2) 1 d D U P A 2
H3A H 0.622535 0.364939 0.326054 0.044 Uiso 0.498(2) 1 calc R U P A 2
C4A C 0.5038(15) 0.3113(4) 0.2460(7) 0.0413(19) Uani 0.498(2) 1 d D U P A 2
H4A H 0.385321 0.319560 0.252898 0.050 Uiso 0.498(2) 1 calc R U P A 2
C5A C 0.5319(5) 0.2729(2) 0.1914(3) 0.0427(11) Uani 0.498(2) 1 d D U P A 2
C6A C 0.7067(6) 0.2566(2) 0.1904(4) 0.0636(14) Uani 0.498(2) 1 d D U P A 2
H6A H 0.728171 0.227516 0.159110 0.076 Uiso 0.498(2) 1 calc R U P A 2
C7A C 0.8478(6) 0.2829(2) 0.2349(3) 0.0575(13) Uani 0.498(2) 1 d D U P A 2
H7A H 0.966446 0.272603 0.231934 0.069 Uiso 0.498(2) 1 calc R U P A 2
C8A C 0.3790(5) 0.24383(18) 0.1442(3) 0.0389(10) Uani 0.498(2) 1 d D U P A 2
C9A C 0.2119(5) 0.2453(2) 0.1689(3) 0.0549(12) Uani 0.498(2) 1 d D U P A 2
H9A H 0.195351 0.264683 0.216636 0.066 Uiso 0.498(2) 1 calc R U P A 2
C10A C 0.0703(5) 0.2192(2) 0.1251(3) 0.0455(11) Uani 0.498(2) 1 d D U P A 2
H10A H -0.043090 0.221252 0.142636 0.055 Uiso 0.498(2) 1 calc R U P A 2
C11A C 0.0898(6) 0.19025(19) 0.0568(3) 0.0329(10) Uani 0.498(2) 1 d D U P A 2
C12A C 0.2547(12) 0.1877(4) 0.0314(8) 0.0356(18) Uani 0.498(2) 1 d D U P A 2
H12A H 0.270561 0.167582 -0.015621 0.043 Uiso 0.498(2) 1 calc R U P A 2
C13A C 0.3964(13) 0.2145(3) 0.0742(6) 0.0380(17) Uani 0.498(2) 1 d D U P A 2
H13A H 0.508696 0.212834 0.055576 0.046 Uiso 0.498(2) 1 calc R U P A 2
C14A C -0.0657(9) 0.1614(2) 0.0102(5) 0.0331(13) Uani 0.498(2) 1 d D U P A 2
N1 N 1.2632(6) 0.4638(2) 0.3774(3) 0.0365(10) Uani 0.623(4) 1 d D U P A 1
C15 C 1.2940(6) 0.47155(19) 0.2987(3) 0.0445(11) Uani 0.623(4) 1 d D U P A 1
H15 H 1.286694 0.443678 0.261214 0.053 Uiso 0.623(4) 1 calc R U P A 1
C16 C 1.3361(6) 0.51862(18) 0.2699(4) 0.0577(12) Uani 0.623(4) 1 d D U P A 1
H16 H 1.355536 0.523299 0.213648 0.069 Uiso 0.623(4) 1 calc R U P A 1
C17 C 1.3489(6) 0.5587(2) 0.3260(4) 0.0575(12) Uani 0.623(4) 1 d D U P A 1
H17 H 1.378484 0.591380 0.308292 0.069 Uiso 0.623(4) 1 calc R U P A 1
C18 C 1.3190(7) 0.55139(19) 0.4073(4) 0.0496(13) Uani 0.623(4) 1 d D U P A 1
H18 H 1.326809 0.578715 0.445843 0.059 Uiso 0.623(4) 1 calc R U P A 1
C19 C 1.2771(5) 0.50305(16) 0.4315(3) 0.0367(9) Uani 0.623(4) 1 d D U P A 1
C20 C 1.2416(6) 0.49160(17) 0.5159(3) 0.0387(10) Uani 0.623(4) 1 d D U P A 1
C21 C 1.2458(6) 0.52792(18) 0.5780(3) 0.0505(11) Uani 0.623(4) 1 d D U P A 1
H21 H 1.276169 0.561863 0.567683 0.061 Uiso 0.623(4) 1 calc R U P A 1
C22 C 1.2052(7) 0.5138(2) 0.6550(3) 0.0567(12) Uani 0.623(4) 1 d D U P A 1
H22 H 1.207525 0.538456 0.697969 0.068 Uiso 0.623(4) 1 calc R U P A 1
C23 C 1.1609(7) 0.4645(2) 0.6709(3) 0.0531(12) Uani 0.623(4) 1 d D U P A 1
H23 H 1.131329 0.454536 0.723650 0.064 Uiso 0.623(4) 1 calc R U P A 1
C24 C 1.1621(6) 0.4302(2) 0.6054(3) 0.0476(11) Uani 0.623(4) 1 d D U P A 1
H24 H 1.135148 0.395901 0.614612 0.057 Uiso 0.623(4) 1 calc R U P A 1
N2 N 1.1994(8) 0.4435(2) 0.5300(3) 0.0421(11) Uani 0.623(4) 1 d D U P A 1
N1A N 1.2659(9) 0.4658(4) 0.4042(5) 0.0377(15) Uani 0.377(4) 1 d D U P A 2
C15A C 1.3016(10) 0.4811(3) 0.3310(6) 0.0436(16) Uani 0.377(4) 1 d D U P A 2
H15A H 1.304759 0.456535 0.288406 0.052 Uiso 0.377(4) 1 calc R U P A 2
C16A C 1.3354(9) 0.5317(3) 0.3120(6) 0.0487(15) Uani 0.377(4) 1 d D U P A 2
H16A H 1.358065 0.542236 0.258363 0.058 Uiso 0.377(4) 1 calc R U P A 2
C17A C 1.3326(12) 0.5646(3) 0.3785(7) 0.0485(17) Uani 0.377(4) 1 d D U P A 2
H17A H 1.358045 0.599165 0.370760 0.058 Uiso 0.377(4) 1 calc R U P A 2
C18A C 1.2949(8) 0.5494(3) 0.4550(5) 0.0460(14) Uani 0.377(4) 1 d D U P A 2
H18A H 1.294251 0.573254 0.498944 0.055 Uiso 0.377(4) 1 calc R U P A 2
C19A C 1.2576(9) 0.4990(3) 0.4678(6) 0.0360(14) Uani 0.377(4) 1 d D U P A 2
C20A C 1.2178(10) 0.4788(3) 0.5452(5) 0.0374(14) Uani 0.377(4) 1 d D U P A 2
C21A C 1.2035(11) 0.5094(4) 0.6141(6) 0.0497(15) Uani 0.377(4) 1 d D U P A 2
H21A H 1.219074 0.544895 0.611757 0.060 Uiso 0.377(4) 1 calc R U P A 2
C22A C 1.1665(12) 0.4867(4) 0.6847(6) 0.0525(17) Uani 0.377(4) 1 d D U P A 2
H22A H 1.156486 0.506663 0.732627 0.063 Uiso 0.377(4) 1 calc R U P A 2
C23A C 1.1429(10) 0.4348(4) 0.6883(5) 0.0558(17) Uani 0.377(4) 1 d D U P A 2
H23A H 1.116302 0.419150 0.737884 0.067 Uiso 0.377(4) 1 calc R U P A 2
C24A C 1.1594(11) 0.4063(3) 0.6169(5) 0.0463(16) Uani 0.377(4) 1 d D U P A 2
H24A H 1.143294 0.370728 0.617803 0.056 Uiso 0.377(4) 1 calc R U P A 2
N2A N 1.1976(14) 0.4285(3) 0.5474(5) 0.0366(15) Uani 0.377(4) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4A 1.922(15) 4_766 ?
Zn1 O1 1.944(11) . ?
Zn1 N1A 2.031(10) . ?
Zn1 O1A 2.072(10) . ?
Zn1 N2 2.092(5) . ?
Zn1 N2A 2.110(9) . ?
Zn1 N1 2.128(6) . ?
Zn1 O4 2.132(15) 4_766 ?
Zn1 O3A 2.246(7) 4_766 ?
Zn1 O2A 2.267(4) . ?
Zn1 O3 2.414(6) 4_766 ?
O1 C1 1.272(8) . ?
O2 C1 1.233(6) . ?
O3 C14 1.259(7) . ?
O4 C14 1.276(9) . ?
C1 C2 1.499(6) . ?
C2 C7 1.366(6) . ?
C2 C3 1.386(9) . ?
C3 C4 1.394(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(5) . ?
C5 C8 1.503(5) . ?
C6 C7 1.379(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.392(8) . ?
C8 C9 1.394(6) . ?
C9 C10 1.396(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(8) . ?
C11 C14 1.499(7) . ?
C12 C13 1.389(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
O1A C1A 1.259(8) . ?
O2A C1A 1.258(6) . ?
O3A C14A 1.247(7) . ?
O4A C14A 1.267(9) . ?
C1A C2A 1.512(6) . ?
C2A C3A 1.390(9) . ?
C2A C7A 1.394(6) . ?
C3A C4A 1.382(9) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.384(9) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.399(6) . ?
C5A C8A 1.496(6) . ?
C6A C7A 1.379(6) . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?
C8A C9A 1.391(5) . ?
C8A C13A 1.394(8) . ?
C9A C10A 1.376(5) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.370(6) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.381(8) . ?
C11A C14A 1.503(7) . ?
C12A C13A 1.378(8) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
N1 C15 1.343(5) . ?
N1 C19 1.349(5) . ?
C15 C16 1.386(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.461(6) . ?
C20 N2 1.342(5) . ?
C20 C21 1.385(5) . ?
C21 C22 1.377(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(6) . ?
C23 H23 0.9500 . ?
C24 N2 1.337(5) . ?
C24 H24 0.9500 . ?
N1A C15A 1.317(10) . ?
N1A C19A 1.360(10) . ?
C15A C16A 1.407(10) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.385(11) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.369(11) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.387(9) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.433(9) . ?
C20A N2A 1.343(9) . ?
C20A C21A 1.394(9) . ?
C21A C22A 1.355(12) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.390(11) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.400(9) . ?
C23A H23A 0.9500 . ?
C24A N2A 1.338(9) . ?
C24A H24A 0.9500 . ?

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
O4A Zn1 N1A 98.0(4) 4_766 . ?
O4A Zn1 O1A 149.4(6) 4_766 . ?
N1A Zn1 O1A 109.4(4) . . ?
O1 Zn1 N2 107.8(3) . . ?
O4A Zn1 N2A 100.6(7) 4_766 . ?
N1A Zn1 N2A 79.1(3) . . ?
O1A Zn1 N2A 97.7(3) . . ?
O1 Zn1 N1 106.5(4) . . ?
N2 Zn1 N1 77.36(18) . . ?
O1 Zn1 O4 138.9(6) . 4_766 ?
N2 Zn1 O4 107.5(6) . 4_766 ?
N1 Zn1 O4 101.1(3) . 4_766 ?
O1 Zn1 O3A 100.2(4) . 4_766 ?
N2 Zn1 O3A 88.00(19) . 4_766 ?
N1 Zn1 O3A 152.41(18) . 4_766 ?
O4 Zn1 O3A 61.0(3) 4_766 4_766 ?
O4A Zn1 O2A 97.3(6) 4_766 . ?
N1A Zn1 O2A 111.1(2) . . ?
O1A Zn1 O2A 60.9(2) . . ?
N2A Zn1 O2A 158.1(3) . . ?
O3A Zn1 O2A 102.24(17) 4_766 . ?
O1 Zn1 O3 94.9(4) . 4_766 ?
N2 Zn1 O3 101.91(19) . 4_766 ?
N1 Zn1 O3 157.83(18) . 4_766 ?
O4 Zn1 O3 57.6(3) 4_766 4_766 ?
C1 O1 Zn1 103.2(6) . . ?
C14 O3 Zn1 84.5(4) . 4_465 ?
C14 O4 Zn1 96.9(8) . 4_465 ?
O2 C1 O1 121.9(6) . . ?
O2 C1 C2 121.4(5) . . ?
O1 C1 C2 116.6(6) . . ?
C7 C2 C3 118.9(5) . . ?
C7 C2 C1 120.5(4) . . ?
C3 C2 C1 120.6(6) . . ?
C2 C3 C4 119.8(9) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.7(9) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 118.4(5) . . ?
C6 C5 C8 120.9(4) . . ?
C4 C5 C8 120.0(5) . . ?
C5 C6 C7 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 121.6(4) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C13 C8 C9 120.2(5) . . ?
C13 C8 C5 120.0(5) . . ?
C9 C8 C5 119.7(4) . . ?
C8 C9 C10 119.2(4) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.3(5) . . ?
C10 C11 C14 119.9(4) . . ?
C12 C11 C14 120.8(5) . . ?
C13 C12 C11 120.2(8) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 119.9(8) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
O3 C14 O4 120.9(8) . . ?
O3 C14 C11 121.0(6) . . ?
O4 C14 C11 118.1(8) . . ?
C1A O1A Zn1 92.7(5) . . ?
C1A O2A Zn1 84.0(3) . . ?
O2A C1A O1A 122.3(6) . . ?
O2A C1A C2A 120.2(5) . . ?
O1A C1A C2A 117.5(6) . . ?
C3A C2A C7A 119.0(6) . . ?
C3A C2A C1A 121.0(6) . . ?
C7A C2A C1A 119.9(4) . . ?
C4A C3A C2A 119.8(10) . . ?
C4A C3A H3A 120.1 . . ?
C2A C3A H3A 120.1 . . ?
C3A C4A C5A 121.3(9) . . ?
C3A C4A H4A 119.4 . . ?
C5A C4A H4A 119.4 . . ?
C4A C5A C6A 118.5(6) . . ?
C4A C5A C8A 121.0(5) . . ?
C6A C5A C8A 119.8(4) . . ?
C7A C6A C5A 119.9(4) . . ?
C7A C6A H6A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C7A C2A 120.8(4) . . ?
C6A C7A H7A 119.6 . . ?
C2A C7A H7A 119.6 . . ?
C9A C8A C13A 117.2(5) . . ?
C9A C8A C5A 120.7(4) . . ?
C13A C8A C5A 122.2(5) . . ?
C10A C9A C8A 120.9(4) . . ?
C10A C9A H9A 119.5 . . ?
C8A C9A H9A 119.5 . . ?
C11A C10A C9A 121.2(4) . . ?
C11A C10A H10A 119.4 . . ?
C9A C10A H10A 119.4 . . ?
C10A C11A C12A 119.1(5) . . ?
C10A C11A C14A 120.5(5) . . ?
C12A C11A C14A 120.4(6) . . ?
C13A C12A C11A 120.0(8) . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C12A C13A C8A 121.7(8) . . ?
C12A C13A H13A 119.2 . . ?
C8A C13A H13A 119.2 . . ?
O3A C14A O4A 120.8(8) . . ?
O3A C14A C11A 119.4(6) . . ?
O4A C14A C11A 119.7(8) . . ?
C15 N1 C19 119.0(5) . . ?
C15 N1 Zn1 126.2(4) . . ?
C19 N1 Zn1 114.5(3) . . ?
N1 C15 C16 122.5(5) . . ?
N1 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 117.9(5) . . ?
C15 C16 H16 121.1 . . ?
C17 C16 H16 121.1 . . ?
C18 C17 C16 120.4(5) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 118.4(5) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
N1 C19 C18 121.8(4) . . ?
N1 C19 C20 115.7(4) . . ?
C18 C19 C20 122.5(4) . . ?
N2 C20 C21 121.1(5) . . ?
N2 C20 C19 116.1(4) . . ?
C21 C20 C19 122.8(4) . . ?
C22 C21 C20 118.6(5) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C21 C22 C23 121.3(5) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 116.3(5) . . ?
C22 C23 H23 121.9 . . ?
C24 C23 H23 121.9 . . ?
N2 C24 C23 123.0(5) . . ?
N2 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C24 N2 C20 119.7(5) . . ?
C24 N2 Zn1 124.4(4) . . ?
C20 N2 Zn1 115.8(3) . . ?
C15A N1A C19A 121.1(8) . . ?
C15A N1A Zn1 124.2(6) . . ?
C19A N1A Zn1 114.7(6) . . ?
N1A C15A C16A 124.1(8) . . ?
N1A C15A H15A 118.0 . . ?
C16A C15A H15A 118.0 . . ?
C17A C16A C15A 113.9(8) . . ?
C17A C16A H16A 123.1 . . ?
C15A C16A H16A 123.1 . . ?
C18A C17A C16A 122.9(8) . . ?
C18A C17A H17A 118.5 . . ?
C16A C17A H17A 118.5 . . ?
C17A C18A C19A 119.6(7) . . ?
C17A C18A H18A 120.2 . . ?
C19A C18A H18A 120.2 . . ?
N1A C19A C18A 118.4(8) . . ?
N1A C19A C20A 117.0(7) . . ?
C18A C19A C20A 124.5(7) . . ?
N2A C20A C21A 122.2(8) . . ?
N2A C20A C19A 115.9(7) . . ?
C21A C20A C19A 122.0(8) . . ?
C22A C21A C20A 117.6(8) . . ?
C22A C21A H21A 121.2 . . ?
C20A C21A H21A 121.2 . . ?
C21A C22A C23A 121.4(8) . . ?
C21A C22A H22A 119.3 . . ?
C23A C22A H22A 119.3 . . ?
C22A C23A C24A 118.1(8) . . ?
C22A C23A H23A 120.9 . . ?
C24A C23A H23A 120.9 . . ?
N2A C24A C23A 120.7(8) . . ?
N2A C24A H24A 119.7 . . ?
C23A C24A H24A 119.7 . . ?
C24A N2A C20A 120.0(7) . . ?
C24A N2A Zn1 126.6(6) . . ?
C20A N2A Zn1 113.3(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 -0.3(10) . . . . ?
Zn1 O1 C1 C2 175.1(4) . . . . ?
O2 C1 C2 C7 6.6(7) . . . . ?
O1 C1 C2 C7 -168.8(8) . . . . ?
O2 C1 C2 C3 -176.3(9) . . . . ?
O1 C1 C2 C3 8.3(11) . . . . ?
C7 C2 C3 C4 0.1(15) . . . . ?
C1 C2 C3 C4 -177.0(9) . . . . ?
C2 C3 C4 C5 1.7(17) . . . . ?
C3 C4 C5 C6 -1.0(14) . . . . ?
C3 C4 C5 C8 169.5(9) . . . . ?
C4 C5 C6 C7 -1.5(11) . . . . ?
C8 C5 C6 C7 -171.9(5) . . . . ?
C3 C2 C7 C6 -2.6(11) . . . . ?
C1 C2 C7 C6 174.5(5) . . . . ?
C5 C6 C7 C2 3.4(9) . . . . ?
C6 C5 C8 C13 30.3(9) . . . . ?
C4 C5 C8 C13 -139.9(9) . . . . ?
C6 C5 C8 C9 -148.0(7) . . . . ?
C4 C5 C8 C9 41.8(9) . . . . ?
C13 C8 C9 C10 5.7(10) . . . . ?
C5 C8 C9 C10 -175.9(5) . . . . ?
C8 C9 C10 C11 -1.4(10) . . . . ?
C9 C10 C11 C12 -4.2(11) . . . . ?
C9 C10 C11 C14 175.4(6) . . . . ?
C10 C11 C12 C13 5.5(14) . . . . ?
C14 C11 C12 C13 -174.1(8) . . . . ?
C11 C12 C13 C8 -1.3(14) . . . . ?
C9 C8 C13 C12 -4.4(11) . . . . ?
C5 C8 C13 C12 177.2(7) . . . . ?
Zn1 O3 C14 O4 3.2(10) 4_465 . . . ?
Zn1 O3 C14 C11 -176.7(6) 4_465 . . . ?
Zn1 O4 C14 O3 -3.6(12) 4_465 . . . ?
Zn1 O4 C14 C11 176.3(5) 4_465 . . . ?
C10 C11 C14 O3 -6.1(9) . . . . ?
C12 C11 C14 O3 173.5(8) . . . . ?
C10 C11 C14 O4 174.1(11) . . . . ?
C12 C11 C14 O4 -6.3(13) . . . . ?
Zn1 O2A C1A O1A 3.7(8) . . . . ?
Zn1 O2A C1A C2A -173.3(4) . . . . ?
Zn1 O1A C1A O2A -4.1(9) . . . . ?
Zn1 O1A C1A C2A 173.1(4) . . . . ?
O2A C1A C2A C3A -164.2(9) . . . . ?
O1A C1A C2A C3A 18.6(11) . . . . ?
O2A C1A C2A C7A 19.3(7) . . . . ?
O1A C1A C2A C7A -157.9(8) . . . . ?
C7A C2A C3A C4A -2.7(15) . . . . ?
C1A C2A C3A C4A -179.2(9) . . . . ?
C2A C3A C4A C5A -3.0(17) . . . . ?
C3A C4A C5A C6A 8.5(14) . . . . ?
C3A C4A C5A C8A 178.9(9) . . . . ?
C4A C5A C6A C7A -8.4(11) . . . . ?
C8A C5A C6A C7A -179.0(5) . . . . ?
C5A C6A C7A C2A 2.9(10) . . . . ?
C3A C2A C7A C6A 2.7(11) . . . . ?
C1A C2A C7A C6A 179.2(5) . . . . ?
C4A C5A C8A C9A -16.4(9) . . . . ?
C6A C5A C8A C9A 153.9(6) . . . . ?
C4A C5A C8A C13A 163.4(9) . . . . ?
C6A C5A C8A C13A -26.3(8) . . . . ?
C13A C8A C9A C10A -0.6(9) . . . . ?
C5A C8A C9A C10A 179.2(5) . . . . ?
C8A C9A C10A C11A 1.0(9) . . . . ?
C9A C10A C11A C12A -0.4(10) . . . . ?
C9A C10A C11A C14A 179.3(5) . . . . ?
C10A C11A C12A C13A -0.6(13) . . . . ?
C14A C11A C12A C13A 179.7(7) . . . . ?
C11A C12A C13A C8A 1.0(14) . . . . ?
C9A C8A C13A C12A -0.4(11) . . . . ?
C5A C8A C13A C12A 179.8(7) . . . . ?
Zn1 O3A C14A O4A 2.0(11) 4_465 . . . ?
Zn1 O3A C14A C11A -176.4(5) 4_465 . . . ?
Zn1 O4A C14A O3A -2.4(13) 4_465 . . . ?
Zn1 O4A C14A C11A 176.1(5) 4_465 . . . ?
C10A C11A C14A O3A 6.6(8) . . . . ?
C12A C11A C14A O3A -173.7(8) . . . . ?
C10A C11A C14A O4A -171.8(11) . . . . ?
C12A C11A C14A O4A 7.9(13) . . . . ?
C19 N1 C15 C16 -1.4(3) . . . . ?
Zn1 N1 C15 C16 -175.2(3) . . . . ?
N1 C15 C16 C17 1.0(4) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C16 C17 C18 C19 0.4(7) . . . . ?
C15 N1 C19 C18 1.3(5) . . . . ?
Zn1 N1 C19 C18 175.8(4) . . . . ?
C15 N1 C19 C20 -180.0(3) . . . . ?
Zn1 N1 C19 C20 -5.5(5) . . . . ?
C17 C18 C19 N1 -0.8(7) . . . . ?
C17 C18 C19 C20 -179.5(4) . . . . ?
N1 C19 C20 N2 0.0(6) . . . . ?
C18 C19 C20 N2 178.7(4) . . . . ?
N1 C19 C20 C21 -178.3(4) . . . . ?
C18 C19 C20 C21 0.4(7) . . . . ?
N2 C20 C21 C22 -0.2(6) . . . . ?
C19 C20 C21 C22 178.0(4) . . . . ?
C20 C21 C22 C23 0.1(7) . . . . ?
C21 C22 C23 C24 0.7(7) . . . . ?
C22 C23 C24 N2 -1.5(7) . . . . ?
C23 C24 N2 C20 1.4(8) . . . . ?
C23 C24 N2 Zn1 176.5(4) . . . . ?
C21 C20 N2 C24 -0.5(7) . . . . ?
C19 C20 N2 C24 -178.9(4) . . . . ?
C21 C20 N2 Zn1 -176.1(3) . . . . ?
C19 C20 N2 Zn1 5.6(6) . . . . ?
C19A N1A C15A C16A 0.6(4) . . . . ?
Zn1 N1A C15A C16A 179.8(5) . . . . ?
N1A C15A C16A C17A 1.6(5) . . . . ?
C15A C16A C17A C18A -1.9(10) . . . . ?
C16A C17A C18A C19A 0.1(12) . . . . ?
C15A N1A C19A C18A -2.6(8) . . . . ?
Zn1 N1A C19A C18A 178.1(5) . . . . ?
C15A N1A C19A C20A 180.0(5) . . . . ?
Zn1 N1A C19A C20A 0.7(8) . . . . ?
C17A C18A C19A N1A 2.2(10) . . . . ?
C17A C18A C19A C20A 179.5(8) . . . . ?
N1A C19A C20A N2A 1.8(10) . . . . ?
C18A C19A C20A N2A -175.5(7) . . . . ?
N1A C19A C20A C21A -179.1(6) . . . . ?
C18A C19A C20A C21A 3.6(12) . . . . ?
N2A C20A C21A C22A -0.6(12) . . . . ?
C19A C20A C21A C22A -179.6(7) . . . . ?
C20A C21A C22A C23A -0.2(12) . . . . ?
C21A C22A C23A C24A 0.4(12) . . . . ?
C22A C23A C24A N2A 0.3(11) . . . . ?
C23A C24A N2A C20A -1.1(12) . . . . ?
C23A C24A N2A Zn1 -177.0(6) . . . . ?
C21A C20A N2A C24A 1.2(13) . . . . ?
C19A C20A N2A C24A -179.7(8) . . . . ?
C21A C20A N2A Zn1 177.6(6) . . . . ?
C19A C20A N2A Zn1 -3.3(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag


C21A^b H21A^b O1A^b 0.95 2.40 3.200(15) 141.2 3_766 yes
C24A^b H24A^b O3A^b 0.95 2.16 2.672(9) 112.2 4_766 yes

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.049




_exptl_crystal_recrystallization_method Solvothermal
####################################################################### 
# 
# 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_CoCP_LTphase
_database_code_depnum_ccdc_archive 'CCDC 2036091'
loop_
_audit_author_name
_audit_author_address
'Lisa Mercene van Wyk'
;Stellenbosch University
South Africa
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            CoCP_LTphase
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 Co N2 O4'
_chemical_formula_sum            'C24 H16 Co N2 O4'
_chemical_formula_weight         455.32

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.580(3)
_cell_length_b                   25.608(11)
_cell_length_c                   16.702(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.963(10)
_cell_angle_gamma                90
_cell_volume                     3211(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2945
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      24.69

_exptl_crystal_description       Rod
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.942
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    0.556
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21695
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.466
_diffrn_reflns_theta_max         26.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6485
_reflns_number_gt                4177
_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.
 
 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.
;

_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0754P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6485
_refine_ls_number_parameters     552
_refine_ls_number_restraints     1503
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1467
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.002
_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
Co1 Co 0.72552(5) 0.88703(2) 0.92807(3) 0.02696(15) Uani 1 1 d . . . . .
O1A O 0.457(3) 0.8712(9) 0.8945(10) 0.023(2) Uani 0.504(3) 1 d D U P A 1
O2A O 0.6396(10) 0.8570(2) 0.8033(5) 0.0296(15) Uani 0.504(3) 1 d D U P A 1
O3A O -0.6955(17) 0.6880(5) 0.4967(9) 0.031(2) Uani 0.504(3) 1 d D U P A 1
O4A O -0.497(3) 0.6351(9) 0.4565(15) 0.024(2) Uani 0.504(3) 1 d D U P A 1
C1A C 0.4837(12) 0.8594(3) 0.8209(5) 0.0253(17) Uani 0.504(3) 1 d D U P A 1
C2A C 0.3268(8) 0.8417(3) 0.7630(4) 0.0269(13) Uani 0.504(3) 1 d D U P A 1
C3A C 0.1570(13) 0.8427(6) 0.7846(10) 0.027(2) Uani 0.504(3) 1 d D U P A 1
H3A H 0.137278 0.857639 0.834633 0.033 Uiso 0.504(3) 1 calc R U P A 1
C4A C 0.0153(15) 0.8216(4) 0.7328(6) 0.028(2) Uani 0.504(3) 1 d D U P A 1
H4A H -0.101064 0.823083 0.747748 0.034 Uiso 0.504(3) 1 calc R U P A 1
C5A C 0.0391(7) 0.7987(3) 0.6605(4) 0.0320(13) Uani 0.504(3) 1 d D U P A 1
C6A C 0.2098(7) 0.7994(2) 0.6360(4) 0.0359(14) Uani 0.504(3) 1 d D U P A 1
H6A H 0.228252 0.785216 0.585264 0.043 Uiso 0.504(3) 1 calc R U P A 1
C7A C 0.3529(7) 0.8214(2) 0.6882(4) 0.0308(13) Uani 0.504(3) 1 d D U P A 1
H7A H 0.468216 0.822389 0.672135 0.037 Uiso 0.504(3) 1 calc R U P A 1
C8A C -0.1083(7) 0.7706(3) 0.6105(4) 0.0319(13) Uani 0.504(3) 1 d D U P A 1
C9A C -0.2847(8) 0.7860(3) 0.6085(4) 0.0386(15) Uani 0.504(3) 1 d D U P A 1
H9A H -0.311828 0.817076 0.635365 0.046 Uiso 0.504(3) 1 calc R U P A 1
C10A C -0.4210(8) 0.7564(2) 0.5677(4) 0.0364(14) Uani 0.504(3) 1 d D U P A 1
H10A H -0.540424 0.768221 0.564948 0.044 Uiso 0.504(3) 1 calc R U P A 1
C11A C -0.3870(11) 0.7100(3) 0.5310(5) 0.0293(16) Uani 0.504(3) 1 d D U P A 1
C12A C -0.2113(14) 0.6942(9) 0.5311(12) 0.0290(18) Uani 0.504(3) 1 d D U P A 1
H12A H -0.185087 0.662706 0.505128 0.035 Uiso 0.504(3) 1 calc R U P A 1
C13A C -0.0742(18) 0.7253(6) 0.5696(11) 0.032(2) Uani 0.504(3) 1 d D U P A 1
H13A H 0.045791 0.715186 0.567944 0.039 Uiso 0.504(3) 1 calc R U P A 1
C14A C -0.5349(17) 0.6758(5) 0.4944(10) 0.0260(18) Uani 0.504(3) 1 d D U P A 1
N1A N 0.7718(17) 0.9596(3) 0.8785(5) 0.0309(14) Uani 0.69(2) 1 d D U P A 3
N2A N 0.712(2) 0.9376(3) 1.0271(5) 0.0288(12) Uani 0.69(2) 1 d D U P A 3
C15A C 0.8007(13) 0.9682(3) 0.8033(5) 0.0397(16) Uani 0.69(2) 1 d D U P A 3
H15A H 0.792671 0.939464 0.766883 0.048 Uiso 0.69(2) 1 calc R U P A 3
C16A C 0.8422(14) 1.0170(3) 0.7749(5) 0.0516(17) Uani 0.69(2) 1 d D U P A 3
H16A H 0.860789 1.021982 0.720342 0.062 Uiso 0.69(2) 1 calc R U P A 3
C17A C 0.8553(14) 1.0576(3) 0.8284(5) 0.0481(17) Uani 0.69(2) 1 d D U P A 3
H17A H 0.886497 1.091352 0.811267 0.058 Uiso 0.69(2) 1 calc R U P A 3
C18A C 0.8239(13) 1.0502(3) 0.9069(5) 0.0396(16) Uani 0.69(2) 1 d D U P A 3
H18A H 0.831746 1.078493 0.944021 0.047 Uiso 0.69(2) 1 calc R U P A 3
C19A C 0.7804(16) 1.0002(3) 0.9304(5) 0.0302(13) Uani 0.69(2) 1 d D U P A 3
C20A C 0.7458(15) 0.9883(3) 1.0128(5) 0.0278(12) Uani 0.69(2) 1 d D U P A 3
C21A C 0.7445(12) 1.0259(3) 1.0731(5) 0.0306(14) Uani 0.69(2) 1 d D U P A 3
H21A H 0.768541 1.061486 1.062524 0.037 Uiso 0.69(2) 1 calc R U P A 3
C22A C 0.7086(12) 1.0111(4) 1.1463(5) 0.0344(16) Uani 0.69(2) 1 d D U P A 3
H22A H 0.707121 1.036701 1.187399 0.041 Uiso 0.69(2) 1 calc R U P A 3
C23A C 0.6736(13) 0.9593(4) 1.1637(5) 0.0358(16) Uani 0.69(2) 1 d D U P A 3
H23A H 0.648363 0.948660 1.215362 0.043 Uiso 0.69(2) 1 calc R U P A 3
C24A C 0.6779(18) 0.9240(3) 1.1001(5) 0.0333(14) Uani 0.69(2) 1 d D U P A 3
H24A H 0.654873 0.888244 1.109689 0.040 Uiso 0.69(2) 1 calc R U P A 3
O1B O 0.459(3) 0.8783(9) 0.8890(10) 0.024(3) Uani 0.496(3) 1 d D U P A 2
O2B O 0.6467(10) 0.8371(2) 0.8203(5) 0.0300(15) Uani 0.496(3) 1 d D U P A 2
O3B O -0.7039(17) 0.6760(5) 0.5100(9) 0.026(2) Uani 0.496(3) 1 d D U P A 2
O4B O -0.517(3) 0.6313(9) 0.4484(16) 0.024(2) Uani 0.496(3) 1 d D U P A 2
C1B C 0.4899(11) 0.8442(3) 0.8340(5) 0.0246(17) Uani 0.496(3) 1 d D U P A 2
C2B C 0.3369(9) 0.8180(3) 0.7850(4) 0.0286(14) Uani 0.496(3) 1 d D U P A 2
C3B C 0.1633(14) 0.8333(6) 0.7907(10) 0.029(2) Uani 0.496(3) 1 d D U P A 2
H3B H 0.141533 0.860834 0.826133 0.035 Uiso 0.496(3) 1 calc R U P A 2
C4B C 0.0218(16) 0.8083(4) 0.7447(6) 0.029(2) Uani 0.496(3) 1 d D U P A 2
H4B H -0.096211 0.819290 0.749100 0.035 Uiso 0.496(3) 1 calc R U P A 2
C5B C 0.0469(7) 0.7682(3) 0.6927(4) 0.0297(13) Uani 0.496(3) 1 d D U P A 2
C6B C 0.2226(8) 0.7521(3) 0.6872(4) 0.0399(15) Uani 0.496(3) 1 d D U P A 2
H6B H 0.243934 0.724203 0.652350 0.048 Uiso 0.496(3) 1 calc R U P A 2
C7B C 0.3660(8) 0.7776(3) 0.7336(4) 0.0383(14) Uani 0.496(3) 1 d D U P A 2
H7B H 0.484469 0.766885 0.729504 0.046 Uiso 0.496(3) 1 calc R U P A 2
C8B C -0.1051(7) 0.7411(3) 0.6429(4) 0.0288(12) Uani 0.496(3) 1 d D U P A 2
C9B C -0.2726(7) 0.7399(2) 0.6684(4) 0.0319(13) Uani 0.496(3) 1 d D U P A 2
H9B H -0.288796 0.755590 0.718415 0.038 Uiso 0.496(3) 1 calc R U P A 2
C10B C -0.4164(7) 0.7159(2) 0.6216(4) 0.0293(13) Uani 0.496(3) 1 d D U P A 2
H10B H -0.529890 0.715667 0.639648 0.035 Uiso 0.496(3) 1 calc R U P A 2
C11B C -0.3950(11) 0.6926(3) 0.5490(5) 0.0259(15) Uani 0.496(3) 1 d D U P A 2
C12B C -0.2277(14) 0.6929(9) 0.5239(13) 0.0296(18) Uani 0.496(3) 1 d D U P A 2
H12B H -0.211045 0.676657 0.474348 0.035 Uiso 0.496(3) 1 calc R U P A 2
C13B C -0.0844(18) 0.7169(6) 0.5708(10) 0.0279(19) Uani 0.496(3) 1 d D U P A 2
H13B H 0.029436 0.716547 0.553135 0.033 Uiso 0.496(3) 1 calc R U P A 2
C14B C -0.5464(17) 0.6663(5) 0.4979(10) 0.0236(18) Uani 0.496(3) 1 d D U P A 2
N1B N 0.748(3) 0.9623(7) 0.8810(10) 0.030(2) Uani 0.31(2) 1 d D U P A 4
N2B N 0.711(5) 0.9304(7) 1.0285(11) 0.031(2) Uani 0.31(2) 1 d D U P A 4
C15B C 0.761(3) 0.9751(7) 0.8054(10) 0.041(3) Uani 0.31(2) 1 d D U P A 4
H15B H 0.753277 0.947974 0.766309 0.049 Uiso 0.31(2) 1 calc R U P A 4
C16B C 0.784(2) 1.0260(7) 0.7797(10) 0.047(2) Uani 0.31(2) 1 d D U P A 4
H16B H 0.791686 1.033843 0.724733 0.057 Uiso 0.31(2) 1 calc R U P A 4
C17B C 0.796(3) 1.0640(7) 0.8375(10) 0.048(2) Uani 0.31(2) 1 d D U P A 4
H17B H 0.815766 1.099169 0.822929 0.057 Uiso 0.31(2) 1 calc R U P A 4
C18B C 0.780(3) 1.0520(7) 0.9169(10) 0.040(2) Uani 0.31(2) 1 d D U P A 4
H18B H 0.784648 1.078814 0.956386 0.048 Uiso 0.31(2) 1 calc R U P A 4
C19B C 0.758(4) 1.0000(7) 0.9382(10) 0.032(2) Uani 0.31(2) 1 d D U P A 4
C20B C 0.730(4) 0.9826(7) 1.0195(10) 0.031(2) Uani 0.31(2) 1 d D U P A 4
C21B C 0.718(3) 1.0162(7) 1.0840(11) 0.035(2) Uani 0.31(2) 1 d D U P A 4
H21B H 0.730319 1.052816 1.077533 0.042 Uiso 0.31(2) 1 calc R U P A 4
C22B C 0.687(3) 0.9965(8) 1.1554(11) 0.036(2) Uani 0.31(2) 1 d D U P A 4
H22B H 0.679949 1.019600 1.199306 0.043 Uiso 0.31(2) 1 calc R U P A 4
C23B C 0.666(3) 0.9432(8) 1.1669(11) 0.039(2) Uani 0.31(2) 1 d D U P A 4
H23B H 0.642592 0.929077 1.217000 0.047 Uiso 0.31(2) 1 calc R U P A 4
C24B C 0.680(4) 0.9118(7) 1.0995(11) 0.033(2) Uani 0.31(2) 1 d D U P A 4
H24B H 0.667330 0.875150 1.104814 0.039 Uiso 0.31(2) 1 calc R U P A 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4B 1.99(2) 4_776 ?
Co1 N2B 2.026(18) . ?
Co1 O1B 2.04(2) . ?
Co1 O1A 2.08(2) . ?
Co1 N1A 2.085(8) . ?
Co1 N1B 2.098(17) . ?
Co1 N2A 2.114(8) . ?
Co1 O3B 2.136(15) 4_776 ?
Co1 O4A 2.16(2) 4_776 ?
Co1 O2B 2.220(8) . ?
Co1 O2A 2.231(8) . ?
Co1 O3A 2.274(14) 4_776 ?
O1A C1A 1.309(12) . ?
O2A C1A 1.258(8) . ?
O3A C14A 1.263(9) . ?
O4A C14A 1.272(10) . ?
C1A C2A 1.495(9) . ?
C2A C3A 1.384(10) . ?
C2A C7A 1.392(8) . ?
C3A C4A 1.391(10) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.377(10) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.410(7) . ?
C5A C8A 1.485(8) . ?
C6A C7A 1.412(8) . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?
C8A C13A 1.388(11) . ?
C8A C9A 1.390(8) . ?
C9A C10A 1.383(8) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.377(8) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.391(11) . ?
C11A C14A 1.485(9) . ?
C12A C13A 1.393(10) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
N1A C15A 1.322(5) . ?
N1A C19A 1.348(5) . ?
N2A C24A 1.328(5) . ?
N2A C20A 1.351(5) . ?
C15A C16A 1.389(6) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.365(7) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.378(6) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.393(5) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.469(6) . ?
C20A C21A 1.394(5) . ?
C21A C22A 1.345(6) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.390(6) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.399(6) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
O1B C1B 1.310(12) . ?
O2B C1B 1.253(8) . ?
O3B C14B 1.263(10) . ?
O4B C14B 1.263(11) . ?
C1B C2B 1.485(9) . ?
C2B C7B 1.382(8) . ?
C2B C3B 1.389(10) . ?
C3B C4B 1.386(10) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.375(9) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.409(8) . ?
C5B C8B 1.496(8) . ?
C6B C7B 1.405(8) . ?
C6B H6B 0.9500 . ?
C7B H7B 0.9500 . ?
C8B C13B 1.382(12) . ?
C8B C9B 1.395(7) . ?
C9B C10B 1.393(8) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.382(9) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.390(12) . ?
C11B C14B 1.491(10) . ?
C12B C13B 1.391(11) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
N1B C15B 1.320(8) . ?
N1B C19B 1.353(8) . ?
N2B C24B 1.329(8) . ?
N2B C20B 1.354(8) . ?
C15B C16B 1.390(9) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.365(9) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.382(9) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.395(8) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.471(8) . ?
C20B C21B 1.393(8) . ?
C21B C22B 1.345(9) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.390(9) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.400(9) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?

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
O4B Co1 O1B 158.4(10) 4_776 . ?
N2B Co1 N1B 79.8(6) . . ?
N1A Co1 N2A 78.1(3) . . ?
O1A Co1 O3B 100.1(8) . 4_776 ?
O1A Co1 O4A 153.4(9) . 4_776 ?
O4B Co1 O2B 98.7(10) 4_776 . ?
O1B Co1 O2B 62.3(3) . . ?
O3B Co1 O2B 95.7(4) 4_776 . ?
O1A Co1 O2A 62.1(3) . . ?
O4A Co1 O2A 105.3(9) 4_776 . ?
O1A Co1 O3A 98.7(8) . 4_776 ?
O4A Co1 O3A 59.2(4) 4_776 4_776 ?
O2A Co1 O3A 101.7(4) . 4_776 ?
C1A O1A Co1 91.4(11) . . ?
C1A O2A Co1 85.9(5) . . ?
C14A O3A Co1 87.9(7) . 4_475 ?
C14A O4A Co1 92.7(10) . 4_475 ?
O2A C1A O1A 120.2(12) . . ?
O2A C1A C2A 121.6(7) . . ?
O1A C1A C2A 117.6(12) . . ?
C3A C2A C7A 119.5(7) . . ?
C3A C2A C1A 120.8(8) . . ?
C7A C2A C1A 119.6(6) . . ?
C2A C3A C4A 119.8(11) . . ?
C2A C3A H3A 120.1 . . ?
C4A C3A H3A 120.1 . . ?
C5A C4A C3A 121.8(10) . . ?
C5A C4A H4A 119.1 . . ?
C3A C4A H4A 119.1 . . ?
C4A C5A C6A 119.1(7) . . ?
C4A C5A C8A 121.4(7) . . ?
C6A C5A C8A 119.5(6) . . ?
C5A C6A C7A 118.9(6) . . ?
C5A C6A H6A 120.5 . . ?
C7A C6A H6A 120.5 . . ?
C2A C7A C6A 120.7(5) . . ?
C2A C7A H7A 119.6 . . ?
C6A C7A H7A 119.6 . . ?
C13A C8A C9A 118.0(7) . . ?
C13A C8A C5A 120.3(7) . . ?
C9A C8A C5A 121.4(5) . . ?
C10A C9A C8A 120.4(6) . . ?
C10A C9A H9A 119.8 . . ?
C8A C9A H9A 119.8 . . ?
C11A C10A C9A 121.3(6) . . ?
C11A C10A H10A 119.4 . . ?
C9A C10A H10A 119.4 . . ?
C10A C11A C12A 119.2(8) . . ?
C10A C11A C14A 120.9(7) . . ?
C12A C11A C14A 119.8(9) . . ?
C11A C12A C13A 119.2(13) . . ?
C11A C12A H12A 120.4 . . ?
C13A C12A H12A 120.4 . . ?
C8A C13A C12A 121.8(12) . . ?
C8A C13A H13A 119.1 . . ?
C12A C13A H13A 119.1 . . ?
O3A C14A O4A 120.0(11) . . ?
O3A C14A C11A 121.2(9) . . ?
O4A C14A C11A 118.6(11) . . ?
C15A N1A C19A 119.0(5) . . ?
C15A N1A Co1 125.7(5) . . ?
C19A N1A Co1 115.2(4) . . ?
C24A N2A C20A 118.6(5) . . ?
C24A N2A Co1 126.5(4) . . ?
C20A N2A Co1 114.9(4) . . ?
N1A C15A C16A 123.2(5) . . ?
N1A C15A H15A 118.4 . . ?
C16A C15A H15A 118.4 . . ?
C17A C16A C15A 117.5(5) . . ?
C17A C16A H16A 121.2 . . ?
C15A C16A H16A 121.2 . . ?
C16A C17A C18A 120.7(5) . . ?
C16A C17A H17A 119.6 . . ?
C18A C17A H17A 119.6 . . ?
C17A C18A C19A 118.3(5) . . ?
C17A C18A H18A 120.9 . . ?
C19A C18A H18A 120.9 . . ?
N1A C19A C18A 121.2(5) . . ?
N1A C19A C20A 116.4(4) . . ?
C18A C19A C20A 122.3(5) . . ?
N2A C20A C21A 121.1(4) . . ?
N2A C20A C19A 115.3(4) . . ?
C21A C20A C19A 123.6(4) . . ?
C22A C21A C20A 119.0(4) . . ?
C22A C21A H21A 120.5 . . ?
C20A C21A H21A 120.5 . . ?
C21A C22A C23A 121.8(5) . . ?
C21A C22A H22A 119.1 . . ?
C23A C22A H22A 119.1 . . ?
C22A C23A C24A 115.7(5) . . ?
C22A C23A H23A 122.2 . . ?
C24A C23A H23A 122.2 . . ?
N2A C24A C23A 123.8(5) . . ?
N2A C24A H24A 118.1 . . ?
C23A C24A H24A 118.1 . . ?
C1B O1B Co1 92.0(11) . . ?
C1B O2B Co1 85.7(5) . . ?
O2B C1B O1B 119.1(12) . . ?
O2B C1B C2B 121.5(7) . . ?
O1B C1B C2B 119.2(12) . . ?
C7B C2B C3B 119.2(7) . . ?
C7B C2B C1B 120.1(6) . . ?
C3B C2B C1B 120.7(7) . . ?
C4B C3B C2B 120.0(10) . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C5B C4B C3B 122.0(10) . . ?
C5B C4B H4B 119.0 . . ?
C3B C4B H4B 119.0 . . ?
C4B C5B C6B 118.3(7) . . ?
C4B C5B C8B 122.3(7) . . ?
C6B C5B C8B 119.4(5) . . ?
C7B C6B C5B 119.7(6) . . ?
C7B C6B H6B 120.2 . . ?
C5B C6B H6B 120.2 . . ?
C2B C7B C6B 120.8(6) . . ?
C2B C7B H7B 119.6 . . ?
C6B C7B H7B 119.6 . . ?
C13B C8B C9B 118.3(7) . . ?
C13B C8B C5B 121.4(7) . . ?
C9B C8B C5B 120.3(6) . . ?
C10B C9B C8B 120.9(6) . . ?
C10B C9B H9B 119.6 . . ?
C8B C9B H9B 119.6 . . ?
C11B C10B C9B 120.3(6) . . ?
C11B C10B H10B 119.8 . . ?
C9B C10B H10B 119.8 . . ?
C10B C11B C12B 119.0(8) . . ?
C10B C11B C14B 121.4(8) . . ?
C12B C11B C14B 119.5(9) . . ?
C11B C12B C13B 120.4(12) . . ?
C11B C12B H12B 119.8 . . ?
C13B C12B H12B 119.8 . . ?
C8B C13B C12B 121.0(11) . . ?
C8B C13B H13B 119.5 . . ?
C12B C13B H13B 119.5 . . ?
O4B C14B O3B 120.2(12) . . ?
O4B C14B C11B 120.1(11) . . ?
O3B C14B C11B 119.4(11) . . ?
C15B N1B C19B 119.6(9) . . ?
C15B N1B Co1 127.4(10) . . ?
C19B N1B Co1 113.0(8) . . ?
C24B N2B C20B 119.1(9) . . ?
C24B N2B Co1 125.3(10) . . ?
C20B N2B Co1 115.5(8) . . ?
N1B C15B C16B 123.8(10) . . ?
N1B C15B H15B 118.1 . . ?
C16B C15B H15B 118.1 . . ?
C17B C16B C15B 116.7(10) . . ?
C17B C16B H16B 121.7 . . ?
C15B C16B H16B 121.7 . . ?
C16B C17B C18B 120.9(10) . . ?
C16B C17B H17B 119.6 . . ?
C18B C17B H17B 119.6 . . ?
C17B C18B C19B 119.1(9) . . ?
C17B C18B H18B 120.4 . . ?
C19B C18B H18B 120.4 . . ?
N1B C19B C18B 119.8(8) . . ?
N1B C19B C20B 115.8(8) . . ?
C18B C19B C20B 124.3(9) . . ?
N2B C20B C21B 120.3(8) . . ?
N2B C20B C19B 115.6(8) . . ?
C21B C20B C19B 124.1(9) . . ?
C22B C21B C20B 119.5(10) . . ?
C22B C21B H21B 120.2 . . ?
C20B C21B H21B 120.2 . . ?
C21B C22B C23B 121.9(10) . . ?
C21B C22B H22B 119.0 . . ?
C23B C22B H22B 119.0 . . ?
C22B C23B C24B 115.4(10) . . ?
C22B C23B H23B 122.3 . . ?
C24B C23B H23B 122.3 . . ?
N2B C24B C23B 123.8(10) . . ?
N2B C24B H24B 118.1 . . ?
C23B C24B H24B 118.1 . . ?

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
Co1 O2A C1A O1A -6.2(15) . . . . ?
Co1 O2A C1A C2A -177.3(7) . . . . ?
Co1 O1A C1A O2A 6.6(16) . . . . ?
Co1 O1A C1A C2A 178.1(6) . . . . ?
O2A C1A C2A C3A 177.4(10) . . . . ?
O1A C1A C2A C3A 6(2) . . . . ?
O2A C1A C2A C7A 1.0(11) . . . . ?
O1A C1A C2A C7A -170.4(15) . . . . ?
C7A C2A C3A C4A 2.3(17) . . . . ?
C1A C2A C3A C4A -174.1(9) . . . . ?
C2A C3A C4A C5A 1.3(17) . . . . ?
C3A C4A C5A C6A -3.9(13) . . . . ?
C3A C4A C5A C8A 172.4(9) . . . . ?
C4A C5A C6A C7A 2.9(11) . . . . ?
C8A C5A C6A C7A -173.4(6) . . . . ?
C3A C2A C7A C6A -3.2(12) . . . . ?
C1A C2A C7A C6A 173.2(6) . . . . ?
C5A C6A C7A C2A 0.6(10) . . . . ?
C4A C5A C8A C13A -141.9(13) . . . . ?
C6A C5A C8A C13A 34.3(14) . . . . ?
C4A C5A C8A C9A 32.5(12) . . . . ?
C6A C5A C8A C9A -151.3(7) . . . . ?
C13A C8A C9A C10A 0.8(15) . . . . ?
C5A C8A C9A C10A -173.8(7) . . . . ?
C8A C9A C10A C11A 2.8(11) . . . . ?
C9A C10A C11A C12A -3.8(17) . . . . ?
C9A C10A C11A C14A 173.9(10) . . . . ?
C10A C11A C12A C13A 1(3) . . . . ?
C14A C11A C12A C13A -176.5(18) . . . . ?
C9A C8A C13A C12A -3(3) . . . . ?
C5A C8A C13A C12A 171.3(17) . . . . ?
C11A C12A C13A C8A 2(3) . . . . ?
Co1 O3A C14A O4A 4(2) 4_475 . . . ?
Co1 O3A C14A C11A 179.9(13) 4_475 . . . ?
Co1 O4A C14A O3A -4(2) 4_475 . . . ?
Co1 O4A C14A C11A 179.9(12) 4_475 . . . ?
C10A C11A C14A O3A -0.9(19) . . . . ?
C12A C11A C14A O3A 176.8(17) . . . . ?
C10A C11A C14A O4A 175.4(19) . . . . ?
C12A C11A C14A O4A -7(3) . . . . ?
C19A N1A C15A C16A 0.9(9) . . . . ?
Co1 N1A C15A C16A -175.7(7) . . . . ?
N1A C15A C16A C17A 0.8(9) . . . . ?
C15A C16A C17A C18A -1.6(8) . . . . ?
C16A C17A C18A C19A 0.7(9) . . . . ?
C15A N1A C19A C18A -1.9(9) . . . . ?
Co1 N1A C19A C18A 175.1(8) . . . . ?
C15A N1A C19A C20A 179.6(9) . . . . ?
Co1 N1A C19A C20A -3.4(9) . . . . ?
C17A C18A C19A N1A 1.1(9) . . . . ?
C17A C18A C19A C20A 179.5(8) . . . . ?
C24A N2A C20A C21A -0.1(7) . . . . ?
Co1 N2A C20A C21A -179.0(9) . . . . ?
C24A N2A C20A C19A -179.3(10) . . . . ?
Co1 N2A C20A C19A 1.8(8) . . . . ?
N1A C19A C20A N2A 1.1(9) . . . . ?
C18A C19A C20A N2A -177.5(7) . . . . ?
N1A C19A C20A C21A -178.1(7) . . . . ?
C18A C19A C20A C21A 3.4(13) . . . . ?
N2A C20A C21A C22A -0.2(7) . . . . ?
C19A C20A C21A C22A 178.9(9) . . . . ?
C20A C21A C22A C23A 0.3(9) . . . . ?
C21A C22A C23A C24A -0.1(9) . . . . ?
C20A N2A C24A C23A 0.2(9) . . . . ?
Co1 N2A C24A C23A 179.0(10) . . . . ?
C22A C23A C24A N2A -0.1(10) . . . . ?
Co1 O2B C1B O1B 8.7(16) . . . . ?
Co1 O2B C1B C2B -176.2(7) . . . . ?
Co1 O1B C1B O2B -9.4(17) . . . . ?
Co1 O1B C1B C2B 175.3(7) . . . . ?
O2B C1B C2B C7B 12.5(12) . . . . ?
O1B C1B C2B C7B -172.3(16) . . . . ?
O2B C1B C2B C3B -168.1(11) . . . . ?
O1B C1B C2B C3B 7(2) . . . . ?
C7B C2B C3B C4B -0.5(19) . . . . ?
C1B C2B C3B C4B -179.9(10) . . . . ?
C2B C3B C4B C5B 0(2) . . . . ?
C3B C4B C5B C6B 0.4(15) . . . . ?
C3B C4B C5B C8B -180.0(10) . . . . ?
C4B C5B C6B C7B -0.8(12) . . . . ?
C8B C5B C6B C7B 179.6(7) . . . . ?
C3B C2B C7B C6B 0.1(14) . . . . ?
C1B C2B C7B C6B 179.5(7) . . . . ?
C5B C6B C7B C2B 0.5(11) . . . . ?
C4B C5B C8B C13B 154.1(12) . . . . ?
C6B C5B C8B C13B -26.3(14) . . . . ?
C4B C5B C8B C9B -25.9(12) . . . . ?
C6B C5B C8B C9B 153.7(7) . . . . ?
C13B C8B C9B C10B -1.5(13) . . . . ?
C5B C8B C9B C10B 178.4(6) . . . . ?
C8B C9B C10B C11B 0.5(10) . . . . ?
C9B C10B C11B C12B 0.6(16) . . . . ?
C9B C10B C11B C14B 179.6(9) . . . . ?
C10B C11B C12B C13B -1(3) . . . . ?
C14B C11B C12B C13B -179.6(18) . . . . ?
C9B C8B C13B C12B 2(2) . . . . ?
C5B C8B C13B C12B -178.4(17) . . . . ?
C11B C12B C13B C8B 0(3) . . . . ?
Co1 O4B C14B O3B -3(2) 4_475 . . . ?
Co1 O4B C14B C11B 170.5(12) 4_475 . . . ?
Co1 O3B C14B O4B 3(2) 4_475 . . . ?
Co1 O3B C14B C11B -170.7(12) 4_475 . . . ?
C10B C11B C14B O4B -156(2) . . . . ?
C12B C11B C14B O4B 23(3) . . . . ?
C10B C11B C14B O3B 17.4(16) . . . . ?
C12B C11B C14B O3B -163.7(17) . . . . ?
C19B N1B C15B C16B 0.1(6) . . . . ?
Co1 N1B C15B C16B -176.6(17) . . . . ?
N1B C15B C16B C17B 0.7(6) . . . . ?
C15B C16B C17B C18B -1.8(12) . . . . ?
C16B C17B C18B C19B 2.2(16) . . . . ?
C15B N1B C19B C18B 0.3(13) . . . . ?
Co1 N1B C19B C18B 177.4(17) . . . . ?
C15B N1B C19B C20B 176(2) . . . . ?
Co1 N1B C19B C20B -6.8(18) . . . . ?
C17B C18B C19B N1B -1.4(16) . . . . ?
C17B C18B C19B C20B -177(2) . . . . ?
C24B N2B C20B C21B 0.0(6) . . . . ?
Co1 N2B C20B C21B 178(2) . . . . ?
C24B N2B C20B C19B -178(2) . . . . ?
Co1 N2B C20B C19B 0.2(18) . . . . ?
N1B C19B C20B N2B 5(2) . . . . ?
C18B C19B C20B N2B -179.9(16) . . . . ?
N1B C19B C20B C21B -173.2(15) . . . . ?
C18B C19B C20B C21B 2(3) . . . . ?
N2B C20B C21B C22B 0.3(6) . . . . ?
C19B C20B C21B C22B 178(2) . . . . ?
C20B C21B C22B C23B -0.8(13) . . . . ?
C21B C22B C23B C24B 0.8(16) . . . . ?
C20B N2B C24B C23B 0.0(14) . . . . ?
Co1 N2B C24B C23B -178(2) . . . . ?
C22B C23B C24B N2B -0.4(17) . . . . ?

_refine_diff_density_max         0.531
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.061




####################################################################### 
# 
# 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_ZnCP_HTphase
_database_code_depnum_ccdc_archive 'CCDC 2036094'
loop_
_audit_author_name
_audit_author_address
'Lisa van Wyk'
;Stellenbosch University
South Africa
;
_audit_update_record             
;
2021-02-27 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ZnCP_HTphase
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 N2 O4 Zn'
_chemical_formula_sum            'C24 H16 N2 O4 Zn'
_chemical_formula_weight         461.76

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'

_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'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.700(4)
_cell_length_b                   25.487(13)
_cell_length_c                   17.427(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.184(15)
_cell_angle_gamma                90
_cell_volume                     3376(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    270(2)
_cell_measurement_reflns_used    5545
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.35

_exptl_crystal_description       Rod
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.908
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    0.748
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2159
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      270(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            34409
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.368
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6651
_reflns_number_gt                4243
_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.
 
 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.
;

_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0973P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6651
_refine_ls_number_parameters     552
_refine_ls_number_restraints     1512
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1662
_refine_ls_wR_factor_gt          0.1455
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.001
_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
Zn1 Zn 1.23113(5) 0.38497(2) 0.44366(2) 0.05710(17) Uani 1 1 d . . . . .
O1A O 0.976(3) 0.3685(15) 0.4021(13) 0.059(4) Uani 0.532(5) 1 d D U P A 1
O2A O 1.1435(14) 0.3552(4) 0.3157(8) 0.072(3) Uani 0.532(5) 1 d D U P A 1
O3A O -0.1875(18) 0.1908(5) 0.0227(12) 0.071(3) Uani 0.532(5) 1 d D U P A 1
O4A O -0.009(3) 0.1466(5) -0.0394(9) 0.049(3) Uani 0.532(5) 1 d D U P A 1
C1A C 0.9979(16) 0.3531(6) 0.3366(7) 0.058(3) Uani 0.532(5) 1 d D U P A 1
C2A C 0.8389(12) 0.3355(3) 0.2817(5) 0.056(2) Uani 0.532(5) 1 d D U P A 1
C3A C 0.6757(15) 0.3345(10) 0.3033(12) 0.054(4) Uani 0.532(5) 1 d D U P A 1
H3A H 0.660950 0.347983 0.351418 0.065 Uiso 0.532(5) 1 calc R U P A 1
C4A C 0.5326(18) 0.3140(8) 0.2548(9) 0.059(4) Uani 0.532(5) 1 d D U P A 1
H4A H 0.423428 0.313489 0.271213 0.071 Uiso 0.532(5) 1 calc R U P A 1
C5A C 0.5478(9) 0.2941(3) 0.1827(4) 0.063(2) Uani 0.532(5) 1 d D U P A 1
C6A C 0.7114(8) 0.2979(3) 0.1589(4) 0.073(2) Uani 0.532(5) 1 d D U P A 1
H6A H 0.725626 0.285649 0.109989 0.088 Uiso 0.532(5) 1 calc R U P A 1
C7A C 0.8496(8) 0.3191(3) 0.2061(4) 0.070(2) Uani 0.532(5) 1 d D U P A 1
H7A H 0.955723 0.323030 0.187605 0.084 Uiso 0.532(5) 1 calc R U P A 1
C8A C 0.3986(9) 0.2677(3) 0.1328(5) 0.065(2) Uani 0.532(5) 1 d D U P A 1
C9A C 0.2252(9) 0.2828(3) 0.1353(5) 0.084(3) Uani 0.532(5) 1 d D U P A 1
H9A H 0.203098 0.311315 0.165702 0.101 Uiso 0.532(5) 1 calc R U P A 1
C10A C 0.0859(8) 0.2556(3) 0.0929(4) 0.079(2) Uani 0.532(5) 1 d D U P A 1
H10A H -0.028756 0.267046 0.093030 0.095 Uiso 0.532(5) 1 calc R U P A 1
C11A C 0.1164(13) 0.2116(3) 0.0502(5) 0.055(2) Uani 0.532(5) 1 d D U P A 1
C12A C 0.2898(17) 0.1978(14) 0.0442(17) 0.058(3) Uani 0.532(5) 1 d D U P A 1
H12A H 0.311285 0.171672 0.009669 0.069 Uiso 0.532(5) 1 calc R U P A 1
C13A C 0.428(2) 0.2228(12) 0.0891(14) 0.064(3) Uani 0.532(5) 1 d D U P A 1
H13A H 0.542224 0.210099 0.090736 0.076 Uiso 0.532(5) 1 calc R U P A 1
C14A C -0.0356(18) 0.1811(6) 0.0104(9) 0.054(3) Uani 0.532(5) 1 d D U P A 1
O1B O 0.975(4) 0.3642(17) 0.4133(14) 0.052(4) Uani 0.468(5) 1 d D U P A 2
O2B O 1.1428(16) 0.3355(4) 0.3332(8) 0.066(3) Uani 0.468(5) 1 d D U P A 2
O3B O -0.1984(18) 0.1755(6) 0.0335(14) 0.061(3) Uani 0.468(5) 1 d D U P A 2
O4B O -0.020(3) 0.1344(6) -0.0307(11) 0.047(3) Uani 0.468(5) 1 d D U P A 2
C1B C 0.9935(18) 0.3417(7) 0.3520(9) 0.055(3) Uani 0.468(5) 1 d D U P A 2
C2B C 0.8396(14) 0.3159(4) 0.3036(5) 0.057(3) Uani 0.468(5) 1 d D U P A 2
C3B C 0.6701(18) 0.3258(12) 0.3131(13) 0.059(5) Uani 0.468(5) 1 d D U P A 2
H3B H 0.650606 0.348728 0.352376 0.071 Uiso 0.468(5) 1 calc R U P A 2
C4B C 0.526(2) 0.3035(9) 0.2676(11) 0.064(5) Uani 0.468(5) 1 d D U P A 2
H4B H 0.413362 0.312553 0.274944 0.077 Uiso 0.468(5) 1 calc R U P A 2
C5B C 0.5507(9) 0.2675(4) 0.2109(5) 0.059(2) Uani 0.468(5) 1 d D U P A 2
C6B C 0.7222(9) 0.2539(4) 0.2040(5) 0.079(3) Uani 0.468(5) 1 d D U P A 2
H6B H 0.741351 0.228413 0.168093 0.095 Uiso 0.468(5) 1 calc R U P A 2
C7B C 0.8653(9) 0.2773(4) 0.2494(5) 0.074(2) Uani 0.468(5) 1 d D U P A 2
H7B H 0.978798 0.267414 0.243817 0.089 Uiso 0.468(5) 1 calc R U P A 2
C8B C 0.3980(9) 0.2425(4) 0.1605(5) 0.057(2) Uani 0.468(5) 1 d D U P A 2
C9B C 0.2340(9) 0.2386(4) 0.1850(4) 0.069(2) Uani 0.468(5) 1 d D U P A 2
H9B H 0.220661 0.252037 0.233311 0.083 Uiso 0.468(5) 1 calc R U P A 2
C10B C 0.0924(9) 0.2155(3) 0.1399(4) 0.063(2) Uani 0.468(5) 1 d D U P A 2
H10B H -0.015327 0.214536 0.157533 0.076 Uiso 0.468(5) 1 calc R U P A 2
C11B C 0.1069(14) 0.1937(4) 0.0682(6) 0.050(2) Uani 0.468(5) 1 d D U P A 2
C12B C 0.2699(18) 0.1974(16) 0.0423(19) 0.054(4) Uani 0.468(5) 1 d D U P A 2
H12B H 0.283552 0.182194 -0.004921 0.065 Uiso 0.468(5) 1 calc R U P A 2
C13B C 0.410(2) 0.2231(13) 0.0852(15) 0.060(4) Uani 0.468(5) 1 d D U P A 2
H13B H 0.513413 0.227856 0.064660 0.071 Uiso 0.468(5) 1 calc R U P A 2
C14B C -0.0470(17) 0.1686(6) 0.0193(10) 0.050(3) Uani 0.468(5) 1 d D U P A 2
N1A N 1.277(3) 0.4567(4) 0.3894(6) 0.063(2) Uani 0.667(17) 1 d D U P A 3
N2A N 1.209(2) 0.4394(4) 0.5317(6) 0.064(2) Uani 0.667(17) 1 d D U P A 3
C15A C 1.307(2) 0.4624(5) 0.3156(7) 0.087(3) Uani 0.667(17) 1 d D U P A 3
H15A H 1.301125 0.432963 0.283909 0.104 Uiso 0.667(17) 1 calc R U P A 3
C16A C 1.345(2) 0.5104(5) 0.2854(8) 0.106(3) Uani 0.667(17) 1 d D U P A 3
H16A H 1.364838 0.513780 0.234382 0.127 Uiso 0.667(17) 1 calc R U P A 3
C17A C 1.3531(16) 0.5531(4) 0.3351(8) 0.100(3) Uani 0.667(17) 1 d D U P A 3
H17A H 1.385558 0.585621 0.317664 0.121 Uiso 0.667(17) 1 calc R U P A 3
C18A C 1.3147(15) 0.5490(4) 0.4091(7) 0.084(3) Uani 0.667(17) 1 d D U P A 3
H18A H 1.312230 0.578425 0.440605 0.100 Uiso 0.667(17) 1 calc R U P A 3
C19A C 1.2793(19) 0.4988(4) 0.4353(6) 0.065(2) Uani 0.667(17) 1 d D U P A 3
C20A C 1.2430(16) 0.4895(3) 0.5140(6) 0.060(2) Uani 0.667(17) 1 d D U P A 3
C21A C 1.2340(13) 0.5283(3) 0.5692(7) 0.075(2) Uani 0.667(17) 1 d D U P A 3
H21A H 1.256563 0.563009 0.557574 0.090 Uiso 0.667(17) 1 calc R U P A 3
C22A C 1.1923(13) 0.5159(4) 0.6401(7) 0.083(3) Uani 0.667(17) 1 d D U P A 3
H22A H 1.184913 0.542407 0.676158 0.100 Uiso 0.667(17) 1 calc R U P A 3
C23A C 1.1600(13) 0.4631(4) 0.6596(6) 0.082(2) Uani 0.667(17) 1 d D U P A 3
H23A H 1.132845 0.453462 0.707747 0.099 Uiso 0.667(17) 1 calc R U P A 3
C24A C 1.1722(17) 0.4272(4) 0.6014(6) 0.070(2) Uani 0.667(17) 1 d D U P A 3
H24A H 1.153460 0.392047 0.611723 0.084 Uiso 0.667(17) 1 calc R U P A 3
N1B N 1.272(6) 0.4613(8) 0.4084(13) 0.063(4) Uani 0.333(17) 1 d D U P A 4
N2B N 1.209(4) 0.4299(8) 0.5460(12) 0.061(4) Uani 0.333(17) 1 d D U P A 4
C15B C 1.312(4) 0.4730(8) 0.3387(12) 0.071(4) Uani 0.333(17) 1 d D U P A 4
H15B H 1.326575 0.445487 0.305274 0.085 Uiso 0.333(17) 1 calc R U P A 4
C16B C 1.334(4) 0.5243(8) 0.3130(13) 0.088(4) Uani 0.333(17) 1 d D U P A 4
H16B H 1.356269 0.532421 0.263424 0.106 Uiso 0.333(17) 1 calc R U P A 4
C17B C 1.320(4) 0.5617(7) 0.3694(14) 0.095(5) Uani 0.333(17) 1 d D U P A 4
H17B H 1.330315 0.596681 0.355718 0.114 Uiso 0.333(17) 1 calc R U P A 4
C18B C 1.292(3) 0.5513(6) 0.4449(13) 0.081(4) Uani 0.333(17) 1 d D U P A 4
H18B H 1.292678 0.577612 0.481969 0.097 Uiso 0.333(17) 1 calc R U P A 4
C19B C 1.263(4) 0.4990(6) 0.4612(12) 0.059(3) Uani 0.333(17) 1 d D U P A 4
C20B C 1.222(3) 0.4820(8) 0.5371(11) 0.057(3) Uani 0.333(17) 1 d D U P A 4
C21B C 1.201(3) 0.5161(8) 0.5975(12) 0.077(4) Uani 0.333(17) 1 d D U P A 4
H21B H 1.208806 0.552259 0.592137 0.092 Uiso 0.333(17) 1 calc R U P A 4
C22B C 1.169(3) 0.4935(10) 0.6655(12) 0.086(5) Uani 0.333(17) 1 d D U P A 4
H22B H 1.158876 0.515726 0.706911 0.103 Uiso 0.333(17) 1 calc R U P A 4
C23B C 1.151(3) 0.4394(10) 0.6772(12) 0.104(5) Uani 0.333(17) 1 d D U P A 4
H23B H 1.121348 0.425035 0.722495 0.124 Uiso 0.333(17) 1 calc R U P A 4
C24B C 1.181(4) 0.4095(9) 0.6139(12) 0.082(5) Uani 0.333(17) 1 d D U P A 4
H24B H 1.181190 0.373176 0.618899 0.098 Uiso 0.333(17) 1 calc R U P A 4


_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 O4B 1.96(2) 4_766 ?
Zn1 O1B 2.03(3) . ?
Zn1 O1A 2.03(2) . ?
Zn1 N1B 2.08(2) . ?
Zn1 N2A 2.097(10) . ?
Zn1 N1A 2.114(9) . ?
Zn1 O4A 2.132(19) 4_766 ?
Zn1 N2B 2.149(19) . ?
Zn1 O3B 2.20(2) 4_766 ?
Zn1 O2B 2.312(15) . ?
Zn1 O2A 2.351(14) . ?
Zn1 O3A 2.397(17) 4_766 ?
O1A C1A 1.244(10) . ?
O2A C1A 1.234(9) . ?
O3A C14A 1.247(10) . ?
O4A C14A 1.274(10) . ?
C1A C2A 1.498(9) . ?
C2A C3A 1.368(10) . ?
C2A C7A 1.397(9) . ?
C3A C4A 1.381(10) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.376(11) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.391(8) . ?
C5A C8A 1.488(8) . ?
C6A C7A 1.351(8) . ?
C6A H6A 0.9300 . ?
C7A H7A 0.9300 . ?
C8A C9A 1.397(9) . ?
C8A C13A 1.413(16) . ?
C9A C10A 1.387(8) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.388(9) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.400(14) . ?
C11A C14A 1.481(10) . ?
C12A C13A 1.375(10) . ?
C12A H12A 0.9300 . ?
C13A H13A 0.9300 . ?
O1B C1B 1.239(11) . ?
O2B C1B 1.255(11) . ?
O3B C14B 1.243(10) . ?
O4B C14B 1.274(11) . ?
C1B C2B 1.494(11) . ?
C2B C3B 1.365(12) . ?
C2B C7B 1.399(10) . ?
C3B C4B 1.377(11) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.381(12) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.389(9) . ?
C5B C8B 1.494(9) . ?
C6B C7B 1.385(9) . ?
C6B H6B 0.9300 . ?
C7B H7B 0.9300 . ?
C8B C9B 1.400(9) . ?
C8B C13B 1.419(16) . ?
C9B C10B 1.371(9) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.389(10) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.403(15) . ?
C11B C14B 1.488(10) . ?
C12B C13B 1.378(11) . ?
C12B H12B 0.9300 . ?
C13B H13B 0.9300 . ?
N1A C19A 1.337(8) . ?
N1A C15A 1.349(8) . ?
N2A C24A 1.326(8) . ?
N2A C20A 1.348(8) . ?
C15A C16A 1.381(9) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.387(11) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.373(11) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.401(9) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.463(9) . ?
C20A C21A 1.388(8) . ?
C21A C22A 1.363(10) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.420(10) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.380(9) . ?
C23A H23A 0.9300 . ?
C24A H24A 0.9300 . ?
N1B C15B 1.335(14) . ?
N1B C19B 1.339(13) . ?
N2B C24B 1.341(14) . ?
N2B C20B 1.344(14) . ?
C15B C16B 1.402(15) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.385(17) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.393(17) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.389(14) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.472(14) . ?
C20B C21B 1.394(14) . ?
C21B C22B 1.375(17) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.405(17) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.390(15) . ?
C23B H23B 0.9300 . ?
C24B H24B 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
O4B Zn1 O1B 150.2(13) 4_766 . ?
N2A Zn1 N1A 78.1(3) . . ?
O1A Zn1 O4A 143.7(10) . 4_766 ?
N1B Zn1 N2B 77.4(6) . . ?
O1A Zn1 O3B 102.9(12) . 4_766 ?
O4A Zn1 O3B 61.2(7) 4_766 4_766 ?
O4B Zn1 O2B 101.5(6) 4_766 . ?
O1B Zn1 O2B 59.7(4) . . ?
O3B Zn1 O2B 102.5(5) 4_766 . ?
O1A Zn1 O2A 58.6(4) . . ?
O4A Zn1 O2A 97.5(5) 4_766 . ?
O1A Zn1 O3A 100.9(12) . 4_766 ?
O4A Zn1 O3A 57.5(3) 4_766 4_766 ?
O2A Zn1 O3A 107.1(5) . 4_766 ?
C1A O1A Zn1 97.1(13) . . ?
C1A O2A Zn1 82.5(7) . . ?
C14A O3A Zn1 84.7(9) . 4_465 ?
C14A O4A Zn1 96.1(10) . 4_465 ?
O2A C1A O1A 121.5(13) . . ?
O2A C1A C2A 120.8(10) . . ?
O1A C1A C2A 117.5(12) . . ?
C3A C2A C7A 116.7(8) . . ?
C3A C2A C1A 121.5(9) . . ?
C7A C2A C1A 121.8(8) . . ?
C2A C3A C4A 121.2(11) . . ?
C2A C3A H3A 119.4 . . ?
C4A C3A H3A 119.4 . . ?
C5A C4A C3A 121.4(11) . . ?
C5A C4A H4A 119.3 . . ?
C3A C4A H4A 119.3 . . ?
C4A C5A C6A 117.4(7) . . ?
C4A C5A C8A 122.0(8) . . ?
C6A C5A C8A 120.5(6) . . ?
C7A C6A C5A 120.6(6) . . ?
C7A C6A H6A 119.7 . . ?
C5A C6A H6A 119.7 . . ?
C6A C7A C2A 122.3(6) . . ?
C6A C7A H7A 118.8 . . ?
C2A C7A H7A 118.8 . . ?
C9A C8A C13A 118.7(8) . . ?
C9A C8A C5A 120.6(7) . . ?
C13A C8A C5A 120.3(8) . . ?
C10A C9A C8A 120.4(6) . . ?
C10A C9A H9A 119.8 . . ?
C8A C9A H9A 119.8 . . ?
C9A C10A C11A 120.5(7) . . ?
C9A C10A H10A 119.8 . . ?
C11A C10A H10A 119.8 . . ?
C10A C11A C12A 119.2(9) . . ?
C10A C11A C14A 119.1(9) . . ?
C12A C11A C14A 121.7(10) . . ?
C13A C12A C11A 120.3(13) . . ?
C13A C12A H12A 119.8 . . ?
C11A C12A H12A 119.8 . . ?
C12A C13A C8A 120.2(16) . . ?
C12A C13A H13A 119.9 . . ?
C8A C13A H13A 119.9 . . ?
O3A C14A O4A 120.7(12) . . ?
O3A C14A C11A 120.6(11) . . ?
O4A C14A C11A 118.7(11) . . ?
O3A C14A Zn1 66.7(8) . 4_465 ?
O4A C14A Zn1 54.7(9) . 4_465 ?
C11A C14A Zn1 171.0(10) . 4_465 ?
C1B O1B Zn1 96.0(14) . . ?
C1B O2B Zn1 82.7(8) . . ?
O1B C1B O2B 121.3(14) . . ?
O1B C1B C2B 120.0(14) . . ?
O2B C1B C2B 118.3(11) . . ?
C3B C2B C7B 116.9(9) . . ?
C3B C2B C1B 122.5(10) . . ?
C7B C2B C1B 120.4(9) . . ?
C2B C3B C4B 123.3(13) . . ?
C2B C3B H3B 118.4 . . ?
C4B C3B H3B 118.4 . . ?
C3B C4B C5B 119.9(13) . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B C6B 117.8(8) . . ?
C4B C5B C8B 121.4(8) . . ?
C6B C5B C8B 120.8(7) . . ?
C7B C6B C5B 121.5(7) . . ?
C7B C6B H6B 119.2 . . ?
C5B C6B H6B 119.2 . . ?
C6B C7B C2B 120.2(7) . . ?
C6B C7B H7B 119.9 . . ?
C2B C7B H7B 119.9 . . ?
C9B C8B C13B 117.0(8) . . ?
C9B C8B C5B 121.0(6) . . ?
C13B C8B C5B 122.0(8) . . ?
C10B C9B C8B 122.0(6) . . ?
C10B C9B H9B 119.0 . . ?
C8B C9B H9B 119.0 . . ?
C9B C10B C11B 121.1(7) . . ?
C9B C10B H10B 119.4 . . ?
C11B C10B H10B 119.4 . . ?
C10B C11B C12B 117.8(9) . . ?
C10B C11B C14B 121.0(9) . . ?
C12B C11B C14B 121.1(10) . . ?
C13B C12B C11B 121.4(14) . . ?
C13B C12B H12B 119.3 . . ?
C11B C12B H12B 119.3 . . ?
C12B C13B C8B 120.4(15) . . ?
C12B C13B H13B 119.8 . . ?
C8B C13B H13B 119.8 . . ?
O3B C14B O4B 119.7(13) . . ?
O3B C14B C11B 120.8(12) . . ?
O4B C14B C11B 118.8(12) . . ?
C19A N1A C15A 119.7(7) . . ?
C19A N1A Zn1 114.4(5) . . ?
C15A N1A Zn1 125.9(6) . . ?
C24A N2A C20A 120.6(8) . . ?
C24A N2A Zn1 124.7(6) . . ?
C20A N2A Zn1 114.6(6) . . ?
N1A C15A C16A 122.6(8) . . ?
N1A C15A H15A 118.7 . . ?
C16A C15A H15A 118.7 . . ?
C15A C16A C17A 116.6(9) . . ?
C15A C16A H16A 121.7 . . ?
C17A C16A H16A 121.7 . . ?
C18A C17A C16A 122.2(8) . . ?
C18A C17A H17A 118.9 . . ?
C16A C17A H17A 118.9 . . ?
C17A C18A C19A 117.2(8) . . ?
C17A C18A H18A 121.4 . . ?
C19A C18A H18A 121.4 . . ?
N1A C19A C18A 121.6(7) . . ?
N1A C19A C20A 116.4(7) . . ?
C18A C19A C20A 122.0(8) . . ?
N2A C20A C21A 118.9(8) . . ?
N2A C20A C19A 116.2(6) . . ?
C21A C20A C19A 124.9(7) . . ?
C22A C21A C20A 120.5(8) . . ?
C22A C21A H21A 119.7 . . ?
C20A C21A H21A 119.7 . . ?
C21A C22A C23A 120.8(7) . . ?
C21A C22A H22A 119.6 . . ?
C23A C22A H22A 119.6 . . ?
C24A C23A C22A 114.7(7) . . ?
C24A C23A H23A 122.7 . . ?
C22A C23A H23A 122.7 . . ?
N2A C24A C23A 124.5(8) . . ?
N2A C24A H24A 117.8 . . ?
C23A C24A H24A 117.8 . . ?
C15B N1B C19B 120.6(15) . . ?
C15B N1B Zn1 123.1(12) . . ?
C19B N1B Zn1 116.2(11) . . ?
C24B N2B C20B 120.7(14) . . ?
C24B N2B Zn1 124.9(12) . . ?
C20B N2B Zn1 114.4(10) . . ?
N1B C15B C16B 123.9(15) . . ?
N1B C15B H15B 118.1 . . ?
C16B C15B H15B 118.1 . . ?
C17B C16B C15B 112.8(14) . . ?
C17B C16B H16B 123.6 . . ?
C15B C16B H16B 123.6 . . ?
C16B C17B C18B 125.6(15) . . ?
C16B C17B H17B 117.2 . . ?
C18B C17B H17B 117.2 . . ?
C19B C18B C17B 115.4(14) . . ?
C19B C18B H18B 122.3 . . ?
C17B C18B H18B 122.3 . . ?
N1B C19B C18B 121.4(14) . . ?
N1B C19B C20B 116.6(12) . . ?
C18B C19B C20B 122.0(13) . . ?
N2B C20B C21B 120.5(13) . . ?
N2B C20B C19B 115.2(11) . . ?
C21B C20B C19B 124.3(14) . . ?
C22B C21B C20B 116.7(14) . . ?
C22B C21B H21B 121.6 . . ?
C20B C21B H21B 121.6 . . ?
C21B C22B C23B 124.8(14) . . ?
C21B C22B H22B 117.6 . . ?
C23B C22B H22B 117.6 . . ?
C24B C23B C22B 112.9(15) . . ?
C24B C23B H23B 123.5 . . ?
C22B C23B H23B 123.5 . . ?
N2B C24B C23B 124.0(16) . . ?
N2B C24B H24B 118.0 . . ?
C23B C24B H24B 118.0 . . ?

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 O2A C1A O1A 4(2) . . . . ?
Zn1 O2A C1A C2A 179.5(14) . . . . ?
Zn1 O1A C1A O2A -5(3) . . . . ?
Zn1 O1A C1A C2A 179.7(13) . . . . ?
O2A C1A C2A C3A -178.0(17) . . . . ?
O1A C1A C2A C3A -2(3) . . . . ?
O2A C1A C2A C7A 2.2(19) . . . . ?
O1A C1A C2A C7A 178(2) . . . . ?
C7A C2A C3A C4A 6(3) . . . . ?
C1A C2A C3A C4A -174.2(18) . . . . ?
C2A C3A C4A C5A -1(3) . . . . ?
C3A C4A C5A C6A -3(3) . . . . ?
C3A C4A C5A C8A 174.6(17) . . . . ?
C4A C5A C6A C7A 1.6(17) . . . . ?
C8A C5A C6A C7A -176.1(8) . . . . ?
C5A C6A C7A C2A 3.6(14) . . . . ?
C3A C2A C7A C6A -7.1(18) . . . . ?
C1A C2A C7A C6A 172.7(11) . . . . ?
C4A C5A C8A C9A 31.6(17) . . . . ?
C6A C5A C8A C9A -150.8(9) . . . . ?
C4A C5A C8A C13A -141(2) . . . . ?
C6A C5A C8A C13A 37(2) . . . . ?
C13A C8A C9A C10A -3(2) . . . . ?
C5A C8A C9A C10A -175.4(8) . . . . ?
C8A C9A C10A C11A 3.0(15) . . . . ?
C9A C10A C11A C12A -6(2) . . . . ?
C9A C10A C11A C14A 175.3(10) . . . . ?
C10A C11A C12A C13A 10(4) . . . . ?
C14A C11A C12A C13A -172(3) . . . . ?
C11A C12A C13A C8A -10(5) . . . . ?
C9A C8A C13A C12A 6(4) . . . . ?
C5A C8A C13A C12A 179(2) . . . . ?
Zn1 O3A C14A O4A 9.6(16) 4_465 . . . ?
Zn1 O3A C14A C11A -174.0(14) 4_465 . . . ?
Zn1 O4A C14A O3A -10.8(18) 4_465 . . . ?
Zn1 O4A C14A C11A 172.7(12) 4_465 . . . ?
C10A C11A C14A O3A -9(2) . . . . ?
C12A C11A C14A O3A 173(2) . . . . ?
C10A C11A C14A O4A 167.7(13) . . . . ?
C12A C11A C14A O4A -11(3) . . . . ?
Zn1 O1B C1B O2B 5(3) . . . . ?
Zn1 O1B C1B C2B 178.1(15) . . . . ?
Zn1 O2B C1B O1B -5(3) . . . . ?
Zn1 O2B C1B C2B -177.6(15) . . . . ?
O1B C1B C2B C3B 16(3) . . . . ?
O2B C1B C2B C3B -171(2) . . . . ?
O1B C1B C2B C7B -160(3) . . . . ?
O2B C1B C2B C7B 13(2) . . . . ?
C7B C2B C3B C4B -6(3) . . . . ?
C1B C2B C3B C4B 178(2) . . . . ?
C2B C3B C4B C5B 3(4) . . . . ?
C3B C4B C5B C6B 2(3) . . . . ?
C3B C4B C5B C8B 179.8(19) . . . . ?
C4B C5B C6B C7B -3.4(19) . . . . ?
C8B C5B C6B C7B 179.0(9) . . . . ?
C5B C6B C7B C2B -0.2(16) . . . . ?
C3B C2B C7B C6B 5(2) . . . . ?
C1B C2B C7B C6B -179.3(11) . . . . ?
C4B C5B C8B C9B -23.6(19) . . . . ?
C6B C5B C8B C9B 153.9(10) . . . . ?
C4B C5B C8B C13B 154(2) . . . . ?
C6B C5B C8B C13B -28(2) . . . . ?
C13B C8B C9B C10B 2(2) . . . . ?
C5B C8B C9B C10B -179.7(9) . . . . ?
C8B C9B C10B C11B 1.7(15) . . . . ?
C9B C10B C11B C12B -2(3) . . . . ?
C9B C10B C11B C14B 179.9(11) . . . . ?
C10B C11B C12B C13B -2(5) . . . . ?
C14B C11B C12B C13B 176(3) . . . . ?
C11B C12B C13B C8B 6(6) . . . . ?
C9B C8B C13B C12B -6(4) . . . . ?
C5B C8B C13B C12B 176(3) . . . . ?
Zn1 O3B C14B O4B -1.5(17) 4_465 . . . ?
Zn1 O3B C14B C11B -172.1(15) 4_465 . . . ?
Zn1 O4B C14B O3B 1.7(19) 4_465 . . . ?
Zn1 O4B C14B C11B 172.4(13) 4_465 . . . ?
C10B C11B C14B O3B 14(2) . . . . ?
C12B C11B C14B O3B -164(3) . . . . ?
C10B C11B C14B O4B -156.4(14) . . . . ?
C12B C11B C14B O4B 26(3) . . . . ?
C19A N1A C15A C16A 2(3) . . . . ?
Zn1 N1A C15A C16A -176.3(14) . . . . ?
N1A C15A C16A C17A 0(2) . . . . ?
C15A C16A C17A C18A -4(2) . . . . ?
C16A C17A C18A C19A 4.7(17) . . . . ?
C15A N1A C19A C18A -1(2) . . . . ?
Zn1 N1A C19A C18A 177.5(11) . . . . ?
C15A N1A C19A C20A 179.1(14) . . . . ?
Zn1 N1A C19A C20A -2.6(18) . . . . ?
C17A C18A C19A N1A -2.4(19) . . . . ?
C17A C18A C19A C20A 177.8(11) . . . . ?
C24A N2A C20A C21A -2.0(14) . . . . ?
Zn1 N2A C20A C21A -179.1(10) . . . . ?
C24A N2A C20A C19A -179.2(13) . . . . ?
Zn1 N2A C20A C19A 3.7(12) . . . . ?
N1A C19A C20A N2A -0.7(17) . . . . ?
C18A C19A C20A N2A 179.2(11) . . . . ?
N1A C19A C20A C21A -177.7(13) . . . . ?
C18A C19A C20A C21A 2.2(18) . . . . ?
N2A C20A C21A C22A 0.4(12) . . . . ?
C19A C20A C21A C22A 177.3(11) . . . . ?
C20A C21A C22A C23A 1.0(14) . . . . ?
C21A C22A C23A C24A -0.9(14) . . . . ?
C20A N2A C24A C23A 2.2(18) . . . . ?
Zn1 N2A C24A C23A 179.0(11) . . . . ?
C22A C23A C24A N2A -0.8(16) . . . . ?
C19B N1B C15B C16B -5(5) . . . . ?
Zn1 N1B C15B C16B 178(3) . . . . ?
N1B C15B C16B C17B 4(4) . . . . ?
C15B C16B C17B C18B 2(4) . . . . ?
C16B C17B C18B C19B -5(4) . . . . ?
C15B N1B C19B C18B 1(5) . . . . ?
Zn1 N1B C19B C18B 178(2) . . . . ?
C15B N1B C19B C20B -178(3) . . . . ?
Zn1 N1B C19B C20B -1(4) . . . . ?
C17B C18B C19B N1B 4(4) . . . . ?
C17B C18B C19B C20B -177(2) . . . . ?
C24B N2B C20B C21B -2(2) . . . . ?
Zn1 N2B C20B C21B 177(2) . . . . ?
C24B N2B C20B C19B 177(3) . . . . ?
Zn1 N2B C20B C19B -4(2) . . . . ?
N1B C19B C20B N2B 4(3) . . . . ?
C18B C19B C20B N2B -176(2) . . . . ?
N1B C19B C20B C21B -177(3) . . . . ?
C18B C19B C20B C21B 3(4) . . . . ?
N2B C20B C21B C22B 0.9(18) . . . . ?
C19B C20B C21B C22B -178(2) . . . . ?
C20B C21B C22B C23B -2(3) . . . . ?
C21B C22B C23B C24B 4(3) . . . . ?
C20B N2B C24B C23B 5(4) . . . . ?
Zn1 N2B C24B C23B -174(2) . . . . ?
C22B C23B C24B N2B -6(4) . . . . ?

_refine_diff_density_max         0.418
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.059




_exptl_crystal_recrystallization_method Solvothermal
_chemical_properties_physical    Deliquescent
####################################################################### 
# 
# 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_CdNiCP_LTphase
_database_code_depnum_ccdc_archive 'CCDC 2036095'
loop_
_audit_author_name
_audit_author_address
'Lisa Mercene van Wyk'
;Stellenbosch University
South Africa
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            CdNiCP_LTphase
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 Cd0.17 N2 Ni0.83 O4'
_chemical_formula_sum            'C24 H16 Cd0.17 N2 Ni0.83 O4'
_chemical_formula_weight         464.22

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'
Ni Ni 0.3393 1.1124 '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'

_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'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.5011(3)
_cell_length_b                   25.9846(10)
_cell_length_c                   16.5982(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.1530(10)
_cell_angle_gamma                90
_cell_volume                     3202.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      26.55

_exptl_crystal_description       Rod
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.963
_exptl_crystal_F_000             949.6
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    0.641
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6591
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55707
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.466
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6303
_reflns_number_gt                5475
_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.
 
 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.
;

_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0558P)²+8.4854P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6303
_refine_ls_number_parameters     561
_refine_ls_number_restraints     1610
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1537
_refine_ls_wR_factor_gt          0.1500
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      0.999
_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
Cd1 Cd 1.2073(18) 0.3861(5) 0.4292(5) 0.0148(9) Uani 0.17 1 d . U P . .
Ni1 Ni 1.2238(6) 0.38967(19) 0.4275(2) 0.0241(8) Uani 0.83 1 d . U P . .
O1A O 0.946(3) 0.3754(9) 0.3892(10) 0.022(3) Uani 0.496(5) 1 d D U P A 1
O2A O 1.1310(17) 0.3554(8) 0.3028(10) 0.047(4) Uani 0.496(5) 1 d D U P A 1
O3A O -0.2115(12) 0.1877(4) -0.0146(6) 0.034(2) Uani 0.496(5) 1 d D U P A 1
O4A O -0.006(3) 0.1352(6) -0.0471(12) 0.021(3) Uani 0.496(5) 1 d D U P A 1
C1A C 0.9717(16) 0.3602(7) 0.3188(8) 0.029(3) Uani 0.496(5) 1 d D U P A 1
C2A C 0.8142(12) 0.3437(4) 0.2579(6) 0.030(2) Uani 0.496(5) 1 d D U P A 1
C3A C 0.6387(14) 0.3471(7) 0.2771(10) 0.029(4) Uani 0.496(5) 1 d D U P A 1
H3A H 0.617140 0.364161 0.325422 0.035 Uiso 0.496(5) 1 calc R U P A 1
C4A C 0.4973(15) 0.3257(4) 0.2259(6) 0.028(3) Uani 0.496(5) 1 d D U P A 1
H4A H 0.378493 0.328332 0.239133 0.033 Uiso 0.496(5) 1 calc R U P A 1
C5A C 0.5264(9) 0.3004(3) 0.1553(5) 0.0321(18) Uani 0.496(5) 1 d D U P A 1
C6A C 0.7004(10) 0.2996(4) 0.1343(5) 0.039(2) Uani 0.496(5) 1 d D U P A 1
H6A H 0.721124 0.284234 0.084501 0.047 Uiso 0.496(5) 1 calc R U P A 1
C7A C 0.8438(10) 0.3213(3) 0.1859(5) 0.036(2) Uani 0.496(5) 1 d D U P A 1
H7A H 0.961744 0.320502 0.171291 0.043 Uiso 0.496(5) 1 calc R U P A 1
C8A C 0.3794(9) 0.2716(4) 0.1053(6) 0.0338(18) Uani 0.496(5) 1 d D U P A 1
C9A C 0.1976(10) 0.2867(3) 0.0993(6) 0.039(2) Uani 0.496(5) 1 d D U P A 1
H9A H 0.167982 0.318236 0.123259 0.047 Uiso 0.496(5) 1 calc R U P A 1
C10A C 0.0638(10) 0.2569(3) 0.0598(5) 0.037(2) Uani 0.496(5) 1 d D U P A 1
H10A H -0.057436 0.268341 0.055878 0.045 Uiso 0.496(5) 1 calc R U P A 1
C11A C 0.1001(10) 0.2101(3) 0.0250(5) 0.0253(17) Uani 0.496(5) 1 d D U P A 1
C12A C 0.2788(15) 0.1974(10) 0.0242(17) 0.030(4) Uani 0.496(5) 1 d D U P A 1
H12A H 0.307846 0.167257 -0.003523 0.036 Uiso 0.496(5) 1 calc R U P A 1
C13A C 0.4160(18) 0.2279(5) 0.0631(10) 0.030(4) Uani 0.496(5) 1 d D U P A 1
H13A H 0.537605 0.218518 0.060815 0.036 Uiso 0.496(5) 1 calc R U P A 1
C14A C -0.0451(12) 0.1757(4) -0.0135(6) 0.023(2) Uani 0.496(5) 1 d D U P A 1
N1A N 1.247(3) 0.4609(3) 0.3767(5) 0.0240(18) Uani 0.69(3) 1 d D U P A 3
N2A N 1.218(3) 0.4376(4) 0.5289(6) 0.0266(18) Uani 0.69(3) 1 d D U P A 3
C15A C 1.257(3) 0.4691(4) 0.2989(6) 0.035(2) Uani 0.69(3) 1 d D U P A 3
H15A H 1.243935 0.440639 0.262553 0.042 Uiso 0.69(3) 1 calc R U P A 3
C16A C 1.288(2) 0.5177(5) 0.2680(7) 0.043(2) Uani 0.69(3) 1 d D U P A 3
H16A H 1.291608 0.522685 0.211611 0.051 Uiso 0.69(3) 1 calc R U P A 3
C17A C 1.3119(17) 0.5574(4) 0.3208(9) 0.043(3) Uani 0.69(3) 1 d D U P A 3
H17A H 1.336746 0.590681 0.301625 0.052 Uiso 0.69(3) 1 calc R U P A 3
C18A C 1.3008(17) 0.5502(3) 0.4029(8) 0.035(2) Uani 0.69(3) 1 d D U P A 3
H18A H 1.316303 0.578158 0.440160 0.042 Uiso 0.69(3) 1 calc R U P A 3
C19A C 1.2660(16) 0.5007(3) 0.4285(6) 0.0262(16) Uani 0.69(3) 1 d D U P A 3
C20A C 1.2467(17) 0.4879(3) 0.5145(5) 0.0206(16) Uani 0.69(3) 1 d D U P A 3
C21A C 1.2573(13) 0.5244(4) 0.5769(6) 0.0278(18) Uani 0.69(3) 1 d D U P A 3
H21A H 1.282428 0.559468 0.566849 0.033 Uiso 0.69(3) 1 calc R U P A 3
C22A C 1.2308(12) 0.5085(5) 0.6525(6) 0.032(2) Uani 0.69(3) 1 d D U P A 3
H22A H 1.236560 0.532988 0.695303 0.039 Uiso 0.69(3) 1 calc R U P A 3
C23A C 1.1963(13) 0.4584(6) 0.6683(5) 0.034(2) Uani 0.69(3) 1 d D U P A 3
H23A H 1.175767 0.447535 0.720841 0.040 Uiso 0.69(3) 1 calc R U P A 3
C24A C 1.192(2) 0.4236(5) 0.6037(5) 0.0312(19) Uani 0.69(3) 1 d D U P A 3
H24A H 1.170249 0.388374 0.613568 0.037 Uiso 0.69(3) 1 calc R U P A 3
O1B O 0.944(3) 0.3813(10) 0.3931(12) 0.030(4) Uani 0.504(5) 1 d D U P A 2
O2B O 1.1456(17) 0.3457(7) 0.3245(9) 0.029(2) Uani 0.504(5) 1 d D U P A 2
O3B O -0.2047(11) 0.1731(3) 0.0119(6) 0.0234(17) Uani 0.504(5) 1 d D U P A 2
O4B O -0.009(3) 0.1267(5) -0.0427(12) 0.021(3) Uani 0.504(5) 1 d D U P A 2
C1B C 0.9837(17) 0.3508(6) 0.3378(7) 0.025(3) Uani 0.504(5) 1 d D U P A 2
C2B C 0.8336(11) 0.3235(4) 0.2851(5) 0.0279(19) Uani 0.504(5) 1 d D U P A 2
C3B C 0.6547(14) 0.3367(7) 0.2914(9) 0.023(3) Uani 0.504(5) 1 d D U P A 2
H3B H 0.629347 0.363257 0.327367 0.028 Uiso 0.504(5) 1 calc R U P A 2
C4B C 0.5157(16) 0.3107(4) 0.2449(6) 0.027(3) Uani 0.504(5) 1 d D U P A 2
H4B H 0.394892 0.320155 0.248797 0.032 Uiso 0.504(5) 1 calc R U P A 2
C5B C 0.5480(9) 0.2712(3) 0.1929(5) 0.0278(16) Uani 0.504(5) 1 d D U P A 2
C6B C 0.7272(10) 0.2570(4) 0.1900(6) 0.044(2) Uani 0.504(5) 1 d D U P A 2
H6B H 0.752360 0.229274 0.156007 0.053 Uiso 0.504(5) 1 calc R U P A 2
C7B C 0.8692(10) 0.2829(3) 0.2361(5) 0.037(2) Uani 0.504(5) 1 d D U P A 2
H7B H 0.990041 0.272774 0.233704 0.045 Uiso 0.504(5) 1 calc R U P A 2
C8B C 0.3969(9) 0.2432(3) 0.1435(5) 0.0257(16) Uani 0.504(5) 1 d D U P A 2
C9B C 0.2244(9) 0.2416(3) 0.1684(5) 0.0357(19) Uani 0.504(5) 1 d D U P A 2
H9B H 0.205770 0.258332 0.217423 0.043 Uiso 0.504(5) 1 calc R U P A 2
C10B C 0.0838(9) 0.2164(3) 0.1235(5) 0.0327(18) Uani 0.504(5) 1 d D U P A 2
H10B H -0.031850 0.217159 0.140584 0.039 Uiso 0.504(5) 1 calc R U P A 2
C11B C 0.1079(10) 0.1898(3) 0.0533(5) 0.0237(16) Uani 0.504(5) 1 d D U P A 2
C12B C 0.2781(15) 0.1890(9) 0.0314(16) 0.024(3) Uani 0.504(5) 1 d D U P A 2
H12B H 0.298184 0.170058 -0.015424 0.029 Uiso 0.504(5) 1 calc R U P A 2
C13B C 0.4210(17) 0.2149(5) 0.0759(8) 0.021(3) Uani 0.504(5) 1 d D U P A 2
H13B H 0.537047 0.213126 0.059329 0.025 Uiso 0.504(5) 1 calc R U P A 2
C14B C -0.0420(13) 0.1616(4) 0.0042(6) 0.020(2) Uani 0.504(5) 1 d D U P A 2
N1B N 1.255(7) 0.4607(8) 0.3877(12) 0.032(4) Uani 0.31(3) 1 d D U P A 4
N2B N 1.209(6) 0.4265(8) 0.5331(11) 0.025(4) Uani 0.31(3) 1 d D U P A 4
C15B C 1.275(6) 0.4748(9) 0.3129(13) 0.041(5) Uani 0.31(3) 1 d D U P A 4
H15B H 1.273007 0.448903 0.272394 0.049 Uiso 0.31(3) 1 calc R U P A 4
C16B C 1.297(5) 0.5258(10) 0.2905(14) 0.047(5) Uani 0.31(3) 1 d D U P A 4
H16B H 1.307615 0.534984 0.235942 0.057 Uiso 0.31(3) 1 calc R U P A 4
C17B C 1.303(4) 0.5617(8) 0.3497(17) 0.045(5) Uani 0.31(3) 1 d D U P A 4
H17B H 1.326696 0.596528 0.337363 0.054 Uiso 0.31(3) 1 calc R U P A 4
C18B C 1.276(4) 0.5487(7) 0.4279(15) 0.034(4) Uani 0.31(3) 1 d D U P A 4
H18B H 1.272139 0.574396 0.468387 0.041 Uiso 0.31(3) 1 calc R U P A 4
C19B C 1.255(5) 0.4968(7) 0.4453(12) 0.028(4) Uani 0.31(3) 1 d D U P A 4
C20B C 1.231(4) 0.4778(8) 0.5277(10) 0.027(3) Uani 0.31(3) 1 d D U P A 4
C21B C 1.228(4) 0.5111(8) 0.5938(12) 0.034(4) Uani 0.31(3) 1 d D U P A 4
H21B H 1.238715 0.547289 0.588158 0.040 Uiso 0.31(3) 1 calc R U P A 4
C22B C 1.208(3) 0.4893(10) 0.6664(11) 0.038(4) Uani 0.31(3) 1 d D U P A 4
H22B H 1.205719 0.510788 0.712565 0.045 Uiso 0.31(3) 1 calc R U P A 4
C23B C 1.192(4) 0.4376(11) 0.6747(10) 0.035(4) Uani 0.31(3) 1 d D U P A 4
H23B H 1.179834 0.422823 0.726036 0.042 Uiso 0.31(3) 1 calc R U P A 4
C24B C 1.193(5) 0.4068(9) 0.6059(11) 0.031(4) Uani 0.31(3) 1 d D U P A 4
H24B H 1.181410 0.370585 0.611091 0.037 Uiso 0.31(3) 1 calc R U P A 4


_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 O1B 1.98(3) . ?
Cd1 O1A 2.00(2) . ?
Cd1 N2B 2.02(2) . ?
Cd1 O2B 2.03(2) . ?
Cd1 O3B 2.103(15) 4_766 ?
Cd1 N1B 2.11(2) . ?
Cd1 N2A 2.121(14) . ?
Cd1 O4B 2.14(2) 4_766 ?
Cd1 N1A 2.168(16) . ?
Cd1 O3A 2.180(16) 4_766 ?
Cd1 O4A 2.20(2) 4_766 ?
Cd1 O2A 2.24(2) . ?
Ni1 N1B 1.98(2) . ?
Ni1 N2B 2.013(17) . ?
Ni1 O4B 2.04(2) 4_766 ?
Ni1 N1A 2.051(9) . ?
Ni1 O2B 2.070(19) . ?
Ni1 N2A 2.098(9) . ?
Ni1 O1B 2.11(2) . ?
Ni1 O4A 2.11(2) 4_766 ?
Ni1 O1A 2.13(2) . ?
Ni1 O3B 2.166(11) 4_766 ?
Ni1 O3A 2.251(12) 4_766 ?
Ni1 O2A 2.271(18) . ?
O1A C1A 1.274(12) . ?
O2A C1A 1.267(10) . ?
O3A C14A 1.285(9) . ?
O4A C14A 1.246(10) . ?
C1A C2A 1.504(11) . ?
C2A C7A 1.376(10) . ?
C2A C3A 1.400(11) . ?
C3A C4A 1.379(11) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.388(10) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.398(9) . ?
C5A C8A 1.485(10) . ?
C6A C7A 1.394(10) . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?
C8A C13A 1.384(11) . ?
C8A C9A 1.409(10) . ?
C9A C10A 1.361(10) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.388(10) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.382(12) . ?
C11A C14A 1.483(10) . ?
C12A C13A 1.383(11) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
N1A C15A 1.323(7) . ?
N1A C19A 1.340(7) . ?
N2A C24A 1.333(7) . ?
N2A C20A 1.351(7) . ?
C15A C16A 1.394(8) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.349(10) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.388(10) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.392(8) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.493(8) . ?
C20A C21A 1.399(7) . ?
C21A C22A 1.362(9) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.358(10) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.400(9) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
O1B C1B 1.278(12) . ?
O2B C1B 1.271(10) . ?
O3B C14B 1.280(9) . ?
O4B C14B 1.244(11) . ?
C1B C2B 1.503(10) . ?
C2B C7B 1.381(10) . ?
C2B C3B 1.403(11) . ?
C3B C4B 1.382(11) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.385(10) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.401(9) . ?
C5B C8B 1.491(9) . ?
C6B C7B 1.394(10) . ?
C6B H6B 0.9500 . ?
C7B H7B 0.9500 . ?
C8B C13B 1.375(11) . ?
C8B C9B 1.413(8) . ?
C9B C10B 1.369(10) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.388(10) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.376(13) . ?
C11B C14B 1.485(10) . ?
C12B C13B 1.387(11) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
N1B C15B 1.323(10) . ?
N1B C19B 1.341(9) . ?
N2B C24B 1.334(10) . ?
N2B C20B 1.348(10) . ?
C15B C16B 1.394(11) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.350(13) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.384(13) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.393(10) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.490(10) . ?
C20B C21B 1.401(10) . ?
C21B C22B 1.358(12) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.357(13) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.397(11) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?

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
O1B Cd1 O2B 67.2(5) . . ?
O1A Cd1 O3B 108.5(10) . 4_766 ?
N2B Cd1 N1B 79.6(8) . . ?
O1B Cd1 O4B 166.6(11) . 4_766 ?
O1A Cd1 O4B 161.8(10) . 4_766 ?
N2B Cd1 O4B 90.5(15) . 4_766 ?
O2B Cd1 O4B 101.9(9) . 4_766 ?
O3B Cd1 O4B 62.2(4) 4_766 4_766 ?
N1B Cd1 O4B 90.1(15) . 4_766 ?
N2A Cd1 O4B 90.0(9) . 4_766 ?
N2A Cd1 N1A 75.8(5) . . ?
O1A Cd1 O3A 102.8(10) . 4_766 ?
O1A Cd1 O4A 155.9(10) . 4_766 ?
O3A Cd1 O4A 59.8(4) 4_766 4_766 ?
O1A Cd1 O2A 62.1(5) . . ?
O3A Cd1 O2A 96.1(7) 4_766 . ?
O4A Cd1 O2A 101.0(8) 4_766 . ?
N1B Ni1 N2B 82.7(7) . . ?
N1B Ni1 O4B 96.6(15) . 4_766 ?
N2B Ni1 O4B 93.5(14) . 4_766 ?
O4B Ni1 O2B 103.8(7) 4_766 . ?
N1A Ni1 N2A 78.9(3) . . ?
O4B Ni1 O1B 162.0(8) 4_766 . ?
O2B Ni1 O1B 64.2(4) . . ?
O4A Ni1 O1A 151.6(8) 4_766 . ?
O4A Ni1 O3B 59.9(4) 4_766 4_766 ?
O1A Ni1 O3B 101.8(7) . 4_766 ?
O4A Ni1 O3A 60.0(3) 4_766 4_766 ?
O1A Ni1 O3A 96.6(7) . 4_766 ?
O4A Ni1 O2A 102.9(7) 4_766 . ?
O1A Ni1 O2A 59.9(4) . . ?
O3A Ni1 O2A 93.4(5) 4_766 . ?
C1A O1A Cd1 94.4(11) . . ?
C1A O1A Ni1 93.3(10) . . ?
C1A O2A Cd1 83.8(10) . . ?
C1A O2A Ni1 86.9(9) . . ?
C14A O3A Cd1 90.2(7) . 4_465 ?
C14A O3A Ni1 86.5(6) . 4_465 ?
C14A O4A Ni1 93.7(11) . 4_465 ?
C14A O4A Cd1 90.2(11) . 4_465 ?
O2A C1A O1A 119.7(13) . . ?
O2A C1A C2A 120.3(11) . . ?
O1A C1A C2A 119.8(12) . . ?
C7A C2A C3A 119.8(8) . . ?
C7A C2A C1A 119.8(8) . . ?
C3A C2A C1A 120.2(9) . . ?
C4A C3A C2A 120.0(11) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.8(10) . . ?
C3A C4A H4A 119.6 . . ?
C5A C4A H4A 119.6 . . ?
C4A C5A C6A 118.8(8) . . ?
C4A C5A C8A 121.1(7) . . ?
C6A C5A C8A 119.9(7) . . ?
C7A C6A C5A 120.4(7) . . ?
C7A C6A H6A 119.8 . . ?
C5A C6A H6A 119.8 . . ?
C2A C7A C6A 119.9(7) . . ?
C2A C7A H7A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C13A C8A C9A 116.9(8) . . ?
C13A C8A C5A 120.8(8) . . ?
C9A C8A C5A 122.3(7) . . ?
C10A C9A C8A 121.1(7) . . ?
C10A C9A H9A 119.5 . . ?
C8A C9A H9A 119.5 . . ?
C9A C10A C11A 121.6(7) . . ?
C9A C10A H10A 119.2 . . ?
C11A C10A H10A 119.2 . . ?
C12A C11A C10A 117.4(9) . . ?
C12A C11A C14A 120.3(9) . . ?
C10A C11A C14A 122.2(7) . . ?
C11A C12A C13A 121.1(12) . . ?
C11A C12A H12A 119.4 . . ?
C13A C12A H12A 119.4 . . ?
C12A C13A C8A 121.2(12) . . ?
C12A C13A H13A 119.4 . . ?
C8A C13A H13A 119.4 . . ?
O4A C14A O3A 119.4(11) . . ?
O4A C14A C11A 119.8(11) . . ?
O3A C14A C11A 120.8(8) . . ?
O4A C14A Cd1 60.4(10) . 4_465 ?
O3A C14A Cd1 59.3(7) . 4_465 ?
C11A C14A Cd1 176.4(8) . 4_465 ?
C15A N1A C19A 119.1(6) . . ?
C15A N1A Ni1 124.5(5) . . ?
C19A N1A Ni1 116.1(5) . . ?
C15A N1A Cd1 124.5(6) . . ?
C19A N1A Cd1 116.3(5) . . ?
C24A N2A C20A 118.3(6) . . ?
C24A N2A Ni1 127.4(6) . . ?
C20A N2A Ni1 114.2(5) . . ?
C24A N2A Cd1 124.1(7) . . ?
C20A N2A Cd1 117.5(6) . . ?
N1A C15A C16A 122.7(7) . . ?
N1A C15A H15A 118.7 . . ?
C16A C15A H15A 118.7 . . ?
C17A C16A C15A 117.9(7) . . ?
C17A C16A H16A 121.1 . . ?
C15A C16A H16A 121.1 . . ?
C16A C17A C18A 120.9(6) . . ?
C16A C17A H17A 119.5 . . ?
C18A C17A H17A 119.5 . . ?
C17A C18A C19A 117.6(7) . . ?
C17A C18A H18A 121.2 . . ?
C19A C18A H18A 121.2 . . ?
N1A C19A C18A 121.7(6) . . ?
N1A C19A C20A 115.2(5) . . ?
C18A C19A C20A 123.1(6) . . ?
N2A C20A C21A 121.3(6) . . ?
N2A C20A C19A 115.1(5) . . ?
C21A C20A C19A 123.6(6) . . ?
C22A C21A C20A 118.4(6) . . ?
C22A C21A H21A 120.8 . . ?
C20A C21A H21A 120.8 . . ?
C23A C22A C21A 121.7(6) . . ?
C23A C22A H22A 119.2 . . ?
C21A C22A H22A 119.2 . . ?
C22A C23A C24A 117.0(6) . . ?
C22A C23A H23A 121.5 . . ?
C24A C23A H23A 121.5 . . ?
N2A C24A C23A 123.2(7) . . ?
N2A C24A H24A 118.4 . . ?
C23A C24A H24A 118.4 . . ?
C1B O1B Cd1 86.1(11) . . ?
C1B O1B Ni1 86.2(11) . . ?
C1B O2B Cd1 84.6(10) . . ?
C1B O2B Ni1 88.0(9) . . ?
O2B C1B O1B 121.0(13) . . ?
O2B C1B C2B 120.3(11) . . ?
O1B C1B C2B 118.6(12) . . ?
C7B C2B C3B 119.8(8) . . ?
C7B C2B C1B 120.8(8) . . ?
C3B C2B C1B 119.1(9) . . ?
C4B C3B C2B 119.6(10) . . ?
C4B C3B H3B 120.2 . . ?
C2B C3B H3B 120.2 . . ?
C3B C4B C5B 121.7(10) . . ?
C3B C4B H4B 119.2 . . ?
C5B C4B H4B 119.2 . . ?
C4B C5B C6B 118.0(7) . . ?
C4B C5B C8B 121.2(7) . . ?
C6B C5B C8B 120.7(6) . . ?
C7B C6B C5B 121.1(7) . . ?
C7B C6B H6B 119.5 . . ?
C5B C6B H6B 119.5 . . ?
C2B C7B C6B 119.7(7) . . ?
C2B C7B H7B 120.1 . . ?
C6B C7B H7B 120.1 . . ?
C13B C8B C9B 117.1(8) . . ?
C13B C8B C5B 122.1(7) . . ?
C9B C8B C5B 120.6(6) . . ?
C10B C9B C8B 121.4(7) . . ?
C10B C9B H9B 119.3 . . ?
C8B C9B H9B 119.3 . . ?
C9B C10B C11B 120.8(6) . . ?
C9B C10B H10B 119.6 . . ?
C11B C10B H10B 119.6 . . ?
C12B C11B C10B 117.8(9) . . ?
C12B C11B C14B 120.3(9) . . ?
C10B C11B C14B 121.8(7) . . ?
C11B C12B C13B 121.9(13) . . ?
C11B C12B H12B 119.1 . . ?
C13B C12B H12B 119.1 . . ?
C8B C13B C12B 120.8(11) . . ?
C8B C13B H13B 119.6 . . ?
C12B C13B H13B 119.6 . . ?
O4B C14B O3B 120.7(11) . . ?
O4B C14B C11B 120.0(11) . . ?
O3B C14B C11B 119.3(8) . . ?
C15B N1B C19B 119.0(10) . . ?
C15B N1B Ni1 127.2(11) . . ?
C19B N1B Ni1 113.7(9) . . ?
C15B N1B Cd1 127.6(11) . . ?
C19B N1B Cd1 113.3(9) . . ?
C24B N2B C20B 117.8(10) . . ?
C24B N2B Ni1 129.1(11) . . ?
C20B N2B Ni1 112.9(8) . . ?
C24B N2B Cd1 125.8(11) . . ?
C20B N2B Cd1 116.4(9) . . ?
N1B C15B C16B 123.3(12) . . ?
N1B C15B H15B 118.4 . . ?
C16B C15B H15B 118.4 . . ?
C17B C16B C15B 117.1(12) . . ?
C17B C16B H16B 121.5 . . ?
C15B C16B H16B 121.5 . . ?
C16B C17B C18B 121.4(11) . . ?
C16B C17B H17B 119.3 . . ?
C18B C17B H17B 119.3 . . ?
C17B C18B C19B 117.7(11) . . ?
C17B C18B H18B 121.1 . . ?
C19B C18B H18B 121.1 . . ?
N1B C19B C18B 121.4(10) . . ?
N1B C19B C20B 115.7(9) . . ?
C18B C19B C20B 123.0(10) . . ?
N2B C20B C21B 122.9(10) . . ?
N2B C20B C19B 114.9(8) . . ?
C21B C20B C19B 122.1(10) . . ?
C22B C21B C20B 117.0(11) . . ?
C22B C21B H21B 121.5 . . ?
C20B C21B H21B 121.5 . . ?
C23B C22B C21B 121.7(11) . . ?
C23B C22B H22B 119.1 . . ?
C21B C22B H22B 119.1 . . ?
C22B C23B C24B 118.2(11) . . ?
C22B C23B H23B 120.9 . . ?
C24B C23B H23B 120.9 . . ?
N2B C24B C23B 122.3(12) . . ?
N2B C24B H24B 118.9 . . ?
C23B C24B H24B 118.9 . . ?

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 O2A C1A O1A -3(2) . . . . ?
Ni1 O2A C1A O1A -5(2) . . . . ?
Cd1 O2A C1A C2A -177.5(15) . . . . ?
Ni1 O2A C1A C2A -180.0(14) . . . . ?
Cd1 O1A C1A O2A 3(2) . . . . ?
Ni1 O1A C1A O2A 6(2) . . . . ?
Cd1 O1A C1A C2A 177.8(13) . . . . ?
Ni1 O1A C1A C2A -179.6(13) . . . . ?
O2A C1A C2A C7A 3(2) . . . . ?
O1A C1A C2A C7A -171.8(18) . . . . ?
O2A C1A C2A C3A 177.3(16) . . . . ?
O1A C1A C2A C3A 3(3) . . . . ?
C7A C2A C3A C4A 3(2) . . . . ?
C1A C2A C3A C4A -171.3(14) . . . . ?
C2A C3A C4A C5A 0(2) . . . . ?
C3A C4A C5A C6A -3.8(18) . . . . ?
C3A C4A C5A C8A 172.2(13) . . . . ?
C4A C5A C6A C7A 3.7(15) . . . . ?
C8A C5A C6A C7A -172.3(9) . . . . ?
C3A C2A C7A C6A -3.3(17) . . . . ?
C1A C2A C7A C6A 171.3(11) . . . . ?
C5A C6A C7A C2A -0.2(15) . . . . ?
C4A C5A C8A C13A -147.3(13) . . . . ?
C6A C5A C8A C13A 28.7(17) . . . . ?
C4A C5A C8A C9A 31.8(15) . . . . ?
C6A C5A C8A C9A -152.3(10) . . . . ?
C13A C8A C9A C10A 5.7(16) . . . . ?
C5A C8A C9A C10A -173.4(9) . . . . ?
C8A C9A C10A C11A 1.1(15) . . . . ?
C9A C10A C11A C12A -7(2) . . . . ?
C9A C10A C11A C14A 175.9(9) . . . . ?
C10A C11A C12A C13A 6(3) . . . . ?
C14A C11A C12A C13A -176.9(19) . . . . ?
C11A C12A C13A C8A 1(4) . . . . ?
C9A C8A C13A C12A -7(2) . . . . ?
C5A C8A C13A C12A 172.3(19) . . . . ?
Ni1 O4A C14A O3A -6.3(15) 4_465 . . . ?
Cd1 O4A C14A O3A -5.9(15) 4_465 . . . ?
Ni1 O4A C14A C11A 175.4(9) 4_465 . . . ?
Cd1 O4A C14A C11A 175.8(9) 4_465 . . . ?
Ni1 O4A C14A Cd1 -0.4(4) 4_465 . . 4_465 ?
Cd1 O3A C14A O4A 6.0(15) 4_465 . . . ?
Ni1 O3A C14A O4A 5.9(15) 4_465 . . . ?
Cd1 O3A C14A C11A -175.8(9) 4_465 . . . ?
Ni1 O3A C14A C11A -175.8(9) 4_465 . . . ?
Ni1 O3A C14A Cd1 0.0(4) 4_465 . . 4_465 ?
C12A C11A C14A O4A 0(2) . . . . ?
C10A C11A C14A O4A 176.8(15) . . . . ?
C12A C11A C14A O3A -178.6(19) . . . . ?
C10A C11A C14A O3A -1.4(16) . . . . ?
C19A N1A C15A C16A -0.1(14) . . . . ?
Ni1 N1A C15A C16A -174.5(15) . . . . ?
Cd1 N1A C15A C16A -178.2(15) . . . . ?
N1A C15A C16A C17A 1.8(13) . . . . ?
C15A C16A C17A C18A -2.0(16) . . . . ?
C16A C17A C18A C19A 0.7(16) . . . . ?
C15A N1A C19A C18A -1.3(18) . . . . ?
Ni1 N1A C19A C18A 173.5(11) . . . . ?
Cd1 N1A C19A C18A 176.9(11) . . . . ?
C15A N1A C19A C20A 178.4(11) . . . . ?
Ni1 N1A C19A C20A -6.8(17) . . . . ?
Cd1 N1A C19A C20A -3.4(17) . . . . ?
C17A C18A C19A N1A 1.1(18) . . . . ?
C17A C18A C19A C20A -178.6(11) . . . . ?
C24A N2A C20A C21A 3(2) . . . . ?
Ni1 N2A C20A C21A -176.4(10) . . . . ?
Cd1 N2A C20A C21A -179.5(11) . . . . ?
C24A N2A C20A C19A -177.3(14) . . . . ?
Ni1 N2A C20A C19A 3.3(16) . . . . ?
Cd1 N2A C20A C19A 0.2(17) . . . . ?
N1A C19A C20A N2A 2.2(17) . . . . ?
C18A C19A C20A N2A -178.1(13) . . . . ?
N1A C19A C20A C21A -178.2(13) . . . . ?
C18A C19A C20A C21A 1.5(18) . . . . ?
N2A C20A C21A C22A -2.8(16) . . . . ?
C19A C20A C21A C22A 177.6(10) . . . . ?
C20A C21A C22A C23A 0.6(13) . . . . ?
C21A C22A C23A C24A 1.1(14) . . . . ?
C20A N2A C24A C23A -1(2) . . . . ?
Ni1 N2A C24A C23A 178.1(13) . . . . ?
Cd1 N2A C24A C23A -178.5(13) . . . . ?
C22A C23A C24A N2A -0.9(19) . . . . ?
Cd1 O2B C1B O1B 11(2) . . . . ?
Ni1 O2B C1B O1B 8(2) . . . . ?
Cd1 O2B C1B C2B -173.1(13) . . . . ?
Ni1 O2B C1B C2B -175.7(12) . . . . ?
Cd1 O1B C1B O2B -11(2) . . . . ?
Ni1 O1B C1B O2B -8(2) . . . . ?
Cd1 O1B C1B C2B 172.8(12) . . . . ?
Ni1 O1B C1B C2B 175.8(12) . . . . ?
O2B C1B C2B C7B 16.7(19) . . . . ?
O1B C1B C2B C7B -167.0(19) . . . . ?
O2B C1B C2B C3B -168.8(15) . . . . ?
O1B C1B C2B C3B 8(2) . . . . ?
C7B C2B C3B C4B -3(2) . . . . ?
C1B C2B C3B C4B -178.1(13) . . . . ?
C2B C3B C4B C5B 1(2) . . . . ?
C3B C4B C5B C6B 1.7(17) . . . . ?
C3B C4B C5B C8B 179.6(12) . . . . ?
C4B C5B C6B C7B -2.0(15) . . . . ?
C8B C5B C6B C7B -179.9(9) . . . . ?
C3B C2B C7B C6B 3.2(17) . . . . ?
C1B C2B C7B C6B 177.7(10) . . . . ?
C5B C6B C7B C2B -0.4(16) . . . . ?
C4B C5B C8B C13B 160.9(11) . . . . ?
C6B C5B C8B C13B -21.2(15) . . . . ?
C4B C5B C8B C9B -23.9(14) . . . . ?
C6B C5B C8B C9B 153.9(9) . . . . ?
C13B C8B C9B C10B -5.1(15) . . . . ?
C5B C8B C9B C10B 179.5(9) . . . . ?
C8B C9B C10B C11B 2.5(14) . . . . ?
C9B C10B C11B C12B 1(2) . . . . ?
C9B C10B C11B C14B 179.1(9) . . . . ?
C10B C11B C12B C13B -2(3) . . . . ?
C14B C11B C12B C13B 179.9(17) . . . . ?
C9B C8B C13B C12B 4(2) . . . . ?
C5B C8B C13B C12B 179.5(17) . . . . ?
C11B C12B C13B C8B -1(3) . . . . ?
Ni1 O4B C14B O3B -2.2(14) 4_465 . . . ?
Cd1 O4B C14B O3B -1.3(14) 4_465 . . . ?
Ni1 O4B C14B C11B 176.4(8) 4_465 . . . ?
Cd1 O4B C14B C11B 177.4(9) 4_465 . . . ?
Cd1 O4B C14B Ni1 0.9(4) 4_465 . . 4_465 ?
Ni1 O4B C14B Cd1 -0.9(4) 4_465 . . 4_465 ?
Cd1 O3B C14B O4B 1.3(14) 4_465 . . . ?
Ni1 O3B C14B O4B 2.1(14) 4_465 . . . ?
Cd1 O3B C14B C11B -177.4(8) 4_465 . . . ?
Ni1 O3B C14B C11B -176.6(8) 4_465 . . . ?
Cd1 O3B C14B Ni1 -0.8(4) 4_465 . . 4_465 ?
Ni1 O3B C14B Cd1 0.8(4) 4_465 . . 4_465 ?
C12B C11B C14B O4B 19(2) . . . . ?
C10B C11B C14B O4B -158.8(14) . . . . ?
C12B C11B C14B O3B -162.1(17) . . . . ?
C10B C11B C14B O3B 19.9(14) . . . . ?
C19B N1B C15B C16B 1(2) . . . . ?
Ni1 N1B C15B C16B -180(4) . . . . ?
Cd1 N1B C15B C16B 177(4) . . . . ?
N1B C15B C16B C17B 2(2) . . . . ?
C15B C16B C17B C18B -4(4) . . . . ?
C16B C17B C18B C19B 5(4) . . . . ?
C15B N1B C19B C18B -1(4) . . . . ?
Ni1 N1B C19B C18B 180(3) . . . . ?
Cd1 N1B C19B C18B -177(3) . . . . ?
C15B N1B C19B C20B 180(3) . . . . ?
Ni1 N1B C19B C20B 0(4) . . . . ?
Cd1 N1B C19B C20B 3(4) . . . . ?
C17B C18B C19B N1B -2(4) . . . . ?
C17B C18B C19B C20B 178(3) . . . . ?
C24B N2B C20B C21B -4(5) . . . . ?
Ni1 N2B C20B C21B -179(2) . . . . ?
Cd1 N2B C20B C21B 177(2) . . . . ?
C24B N2B C20B C19B 178(3) . . . . ?
Ni1 N2B C20B C19B 2(4) . . . . ?
Cd1 N2B C20B C19B -1(4) . . . . ?
N1B C19B C20B N2B -1(4) . . . . ?
C18B C19B C20B N2B 179(3) . . . . ?
N1B C19B C20B C21B -180(3) . . . . ?
C18B C19B C20B C21B 0(4) . . . . ?
N2B C20B C21B C22B 3(4) . . . . ?
C19B C20B C21B C22B -179(2) . . . . ?
C20B C21B C22B C23B 0(4) . . . . ?
C21B C22B C23B C24B -1(4) . . . . ?
C20B N2B C24B C23B 2(5) . . . . ?
Ni1 N2B C24B C23B 177(3) . . . . ?
Cd1 N2B C24B C23B -179(3) . . . . ?
C22B C23B C24B N2B 0(4) . . . . ?

_refine_diff_density_max         0.874
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.088




# start Validation Reply Form
_vrf_PLAT307_CdNiCP_LTphase      
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual)        Ni1 Check 
RESPONSE:These metals represent the components in a solid solution, 
both are connected to the rest of the framework.
;
####################################################################### 
# 
# 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_CdCP_LTphase
_database_code_depnum_ccdc_archive 'CCDC 2036089'
loop_
_audit_author_name
_audit_author_address
'Lisa Mercene van Wyk'
;Stellenbosch University
South Africa
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            CdCP_LTphase
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 Cd N2 O4'
_chemical_formula_sum            'C24 H16 Cd N2 O4'
_chemical_formula_weight         508.79

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.6350(9)
_cell_length_b                   22.768(3)
_cell_length_c                   19.177(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.897(2)
_cell_angle_gamma                90
_cell_volume                     3321.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.16

_exptl_crystal_description       Rod
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.127
_exptl_absorpt_coefficient_mu    0.679
_shelx_estimated_absorpt_T_min   0.761
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6654
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48126
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.312
_diffrn_reflns_theta_max         28.305
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8254
_reflns_number_gt                6751
_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.
 
 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.
;

_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+6.2921P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8254
_refine_ls_number_parameters     552
_refine_ls_number_restraints     1509
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_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
Cd1 Cd 0.29443(3) 0.86783(2) 0.05639(2) 0.03290(8) Uani 1 1 d . . . . .
O1A O 0.566(3) 0.8409(12) 0.0941(7) 0.027(2) Uani 0.506(3) 1 d D U P A 1
O2A O 0.3911(5) 0.8547(3) 0.1790(2) 0.0296(10) Uani 0.506(3) 1 d D U P A 1
O3A O 1.7013(12) 0.7118(4) 0.4737(6) 0.0298(17) Uani 0.506(3) 1 d D U P A 1
O4A O 1.510(2) 0.6729(5) 0.5389(6) 0.028(2) Uani 0.506(3) 1 d D U P A 1
C1A C 0.5388(10) 0.8435(4) 0.1586(4) 0.0264(14) Uani 0.506(3) 1 d D U P A 1
C2A C 0.6930(7) 0.8326(3) 0.2120(3) 0.0233(11) Uani 0.506(3) 1 d D U P A 1
C3A C 0.8595(13) 0.8255(10) 0.1917(7) 0.026(2) Uani 0.506(3) 1 d D U P A 1
H3A H 0.879896 0.830140 0.143837 0.031 Uiso 0.506(3) 1 calc R U P A 1
C4A C 0.9987(16) 0.8117(6) 0.2401(5) 0.0244(19) Uani 0.506(3) 1 d D U P A 1
H4A H 1.112895 0.806967 0.224789 0.029 Uiso 0.506(3) 1 calc R U P A 1
C5A C 0.9745(7) 0.8047(3) 0.3104(3) 0.0263(11) Uani 0.506(3) 1 d D U P A 1
C6A C 0.8068(7) 0.8160(3) 0.3320(3) 0.0294(12) Uani 0.506(3) 1 d D U P A 1
H6A H 0.788309 0.814232 0.380277 0.035 Uiso 0.506(3) 1 calc R U P A 1
C7A C 0.6663(7) 0.8301(3) 0.2829(3) 0.0268(11) Uani 0.506(3) 1 d D U P A 1
H7A H 0.553220 0.837780 0.297963 0.032 Uiso 0.506(3) 1 calc R U P A 1
C8A C 1.1197(6) 0.7853(3) 0.3615(3) 0.0257(11) Uani 0.506(3) 1 d D U P A 1
C9A C 1.2955(7) 0.7996(3) 0.3524(3) 0.0367(13) Uani 0.506(3) 1 d D U P A 1
H9A H 1.320934 0.826187 0.316475 0.044 Uiso 0.506(3) 1 calc R U P A 1
C10A C 1.4315(7) 0.7755(3) 0.3951(3) 0.0340(12) Uani 0.506(3) 1 d D U P A 1
H10A H 1.549631 0.785416 0.388143 0.041 Uiso 0.506(3) 1 calc R U P A 1
C11A C 1.3964(8) 0.7368(3) 0.4479(3) 0.0283(12) Uani 0.506(3) 1 d D U P A 1
C12A C 1.2241(12) 0.7245(7) 0.4601(6) 0.0239(19) Uani 0.506(3) 1 d D U P A 1
H12A H 1.199441 0.699647 0.497808 0.029 Uiso 0.506(3) 1 calc R U P A 1
C13A C 1.0871(13) 0.7488(4) 0.4170(5) 0.0263(18) Uani 0.506(3) 1 d D U P A 1
H13A H 0.969160 0.740183 0.425688 0.032 Uiso 0.506(3) 1 calc R U P A 1
C14A C 1.5448(12) 0.7055(4) 0.4886(5) 0.0273(16) Uani 0.506(3) 1 d D U P A 1
N1A N 0.2226(14) 0.9546(3) 0.1022(4) 0.0329(14) Uani 0.593(9) 1 d D U P A 3
N2A N 0.314(3) 0.9351(5) -0.0295(6) 0.0359(14) Uani 0.593(9) 1 d D U P A 3
C15A C 0.1859(11) 0.9627(4) 0.1688(4) 0.0410(15) Uani 0.593(9) 1 d D U P A 3
H15A H 0.189130 0.929496 0.198878 0.049 Uiso 0.593(9) 1 calc R U P A 3
C16A C 0.1443(10) 1.0159(4) 0.1956(5) 0.0516(17) Uani 0.593(9) 1 d D U P A 3
H16A H 0.120819 1.020237 0.243202 0.062 Uiso 0.593(9) 1 calc R U P A 3
C17A C 0.1381(10) 1.0630(4) 0.1507(5) 0.0484(17) Uani 0.593(9) 1 d D U P A 3
H17A H 0.108319 1.100735 0.167246 0.058 Uiso 0.593(9) 1 calc R U P A 3
C18A C 0.1744(10) 1.0564(3) 0.0817(5) 0.0434(15) Uani 0.593(9) 1 d D U P A 3
H18A H 0.169881 1.089035 0.050721 0.052 Uiso 0.593(9) 1 calc R U P A 3
C19A C 0.2176(12) 1.0010(3) 0.0588(4) 0.0341(14) Uani 0.593(9) 1 d D U P A 3
C20A C 0.2616(14) 0.9898(4) -0.0146(4) 0.0334(13) Uani 0.593(9) 1 d D U P A 3
C21A C 0.2544(12) 1.0334(4) -0.0650(5) 0.0407(16) Uani 0.593(9) 1 d D U P A 3
H21A H 0.218452 1.071986 -0.054129 0.049 Uiso 0.593(9) 1 calc R U P A 3
C22A C 0.2999(13) 1.0201(4) -0.1313(5) 0.0468(18) Uani 0.593(9) 1 d D U P A 3
H22A H 0.294859 1.049775 -0.166244 0.056 Uiso 0.593(9) 1 calc R U P A 3
C23A C 0.3523(18) 0.9645(4) -0.1471(5) 0.0435(17) Uani 0.593(9) 1 d D U P A 3
H23A H 0.380580 0.954368 -0.192810 0.052 Uiso 0.593(9) 1 calc R U P A 3
C24A C 0.362(3) 0.9237(4) -0.0931(5) 0.0412(17) Uani 0.593(9) 1 d D U P A 3
H24A H 0.405283 0.885575 -0.102145 0.049 Uiso 0.593(9) 1 calc R U P A 3
O1B O 0.578(3) 0.8481(12) 0.0902(7) 0.026(2) Uani 0.494(3) 1 d D U P A 2
O2B O 0.3888(6) 0.8191(3) 0.1654(3) 0.0349(12) Uani 0.494(3) 1 d D U P A 2
O3B O 1.7122(12) 0.6935(4) 0.4635(5) 0.0260(16) Uani 0.494(3) 1 d D U P A 2
O4B O 1.518(2) 0.6575(5) 0.5321(6) 0.0243(19) Uani 0.494(3) 1 d D U P A 2
C1B C 0.5430(9) 0.8238(4) 0.1472(4) 0.0270(15) Uani 0.494(3) 1 d D U P A 2
C2B C 0.6956(8) 0.8032(3) 0.1960(3) 0.0261(12) Uani 0.494(3) 1 d D U P A 2
C3B C 0.8647(13) 0.8192(11) 0.1850(8) 0.027(2) Uani 0.494(3) 1 d D U P A 2
H3B H 0.886154 0.842542 0.145552 0.033 Uiso 0.494(3) 1 calc R U P A 2
C4B C 1.0035(17) 0.8015(7) 0.2312(5) 0.027(2) Uani 0.494(3) 1 d D U P A 2
H4B H 1.119437 0.813228 0.223012 0.032 Uiso 0.494(3) 1 calc R U P A 2
C5B C 0.9783(7) 0.7672(3) 0.2891(3) 0.0257(11) Uani 0.494(3) 1 d D U P A 2
C6B C 0.8075(7) 0.7485(3) 0.2969(3) 0.0316(13) Uani 0.494(3) 1 d D U P A 2
H6B H 0.787004 0.723277 0.334779 0.038 Uiso 0.494(3) 1 calc R U P A 2
C7B C 0.6657(7) 0.7656(3) 0.2509(3) 0.0310(12) Uani 0.494(3) 1 d D U P A 2
H7B H 0.550575 0.751743 0.256864 0.037 Uiso 0.494(3) 1 calc R U P A 2
C8B C 1.1272(6) 0.7484(3) 0.3384(3) 0.0238(11) Uani 0.494(3) 1 d D U P A 2
C9B C 1.2973(7) 0.7431(3) 0.3166(3) 0.0274(11) Uani 0.494(3) 1 d D U P A 2
H9B H 1.317703 0.752355 0.269701 0.033 Uiso 0.494(3) 1 calc R U P A 2
C10B C 1.4352(7) 0.7246(3) 0.3625(3) 0.0258(11) Uani 0.494(3) 1 d D U P A 2
H10B H 1.549540 0.721580 0.346830 0.031 Uiso 0.494(3) 1 calc R U P A 2
C11B C 1.4091(8) 0.7104(3) 0.4317(3) 0.0219(11) Uani 0.494(3) 1 d D U P A 2
C12B C 1.2414(13) 0.7154(7) 0.4534(7) 0.025(2) Uani 0.494(3) 1 d D U P A 2
H12B H 1.221445 0.705694 0.500285 0.030 Uiso 0.494(3) 1 calc R U P A 2
C13B C 1.1019(14) 0.7343(4) 0.4076(5) 0.0239(18) Uani 0.494(3) 1 d D U P A 2
H13B H 0.988021 0.737680 0.423608 0.029 Uiso 0.494(3) 1 calc R U P A 2
C14B C 1.5577(11) 0.6872(4) 0.4802(5) 0.0240(15) Uani 0.494(3) 1 d D U P A 2
N1B N 0.226(2) 0.9674(5) 0.0860(5) 0.0351(19) Uani 0.407(9) 1 d D U P A 4
N2B N 0.326(5) 0.9343(6) -0.0397(8) 0.0356(19) Uani 0.407(9) 1 d D U P A 4
C15B C 0.1817(16) 0.9821(5) 0.1497(6) 0.0426(18) Uani 0.407(9) 1 d D U P A 4
H15B H 0.185845 0.952284 0.184541 0.051 Uiso 0.407(9) 1 calc R U P A 4
C16B C 0.1309(16) 1.0370(5) 0.1679(6) 0.047(2) Uani 0.407(9) 1 d D U P A 4
H16B H 0.098085 1.045685 0.213447 0.056 Uiso 0.407(9) 1 calc R U P A 4
C17B C 0.1300(13) 1.0792(5) 0.1166(6) 0.046(2) Uani 0.407(9) 1 d D U P A 4
H17B H 0.095612 1.118150 0.127020 0.055 Uiso 0.407(9) 1 calc R U P A 4
C18B C 0.1778(14) 1.0666(4) 0.0501(6) 0.0429(18) Uani 0.407(9) 1 d D U P A 4
H18B H 0.178537 1.096256 0.015204 0.051 Uiso 0.407(9) 1 calc R U P A 4
C19B C 0.2245(17) 1.0092(4) 0.0363(6) 0.0341(17) Uani 0.407(9) 1 d D U P A 4
C20B C 0.276(2) 0.9905(5) -0.0339(6) 0.0341(17) Uani 0.407(9) 1 d D U P A 4
C21B C 0.2663(18) 1.0284(5) -0.0907(6) 0.040(2) Uani 0.407(9) 1 d D U P A 4
H21B H 0.228836 1.067915 -0.086121 0.048 Uiso 0.407(9) 1 calc R U P A 4
C22B C 0.313(2) 1.0075(6) -0.1541(6) 0.045(2) Uani 0.407(9) 1 d D U P A 4
H22B H 0.306431 1.032506 -0.193915 0.054 Uiso 0.407(9) 1 calc R U P A 4
C23B C 0.368(3) 0.9508(6) -0.1596(7) 0.043(2) Uani 0.407(9) 1 d D U P A 4
H23B H 0.408222 0.936572 -0.201969 0.052 Uiso 0.407(9) 1 calc R U P A 4
C24B C 0.363(4) 0.9145(7) -0.1019(8) 0.040(2) Uani 0.407(9) 1 d D U P A 4
H24B H 0.386615 0.873858 -0.106987 0.048 Uiso 0.407(9) 1 calc R U P A 4


_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 O4B 2.199(15) 4_475 ?
Cd1 O1A 2.22(2) . ?
Cd1 N1A 2.248(7) . ?
Cd1 O1B 2.25(2) . ?
Cd1 N2A 2.264(9) . ?
Cd1 O3B 2.308(11) 4_475 ?
Cd1 O4A 2.358(15) 4_475 ?
Cd1 N1B 2.407(10) . ?
Cd1 N2B 2.411(13) . ?
Cd1 O2B 2.422(5) . ?
Cd1 O2A 2.423(4) . ?
Cd1 O3A 2.473(11) 4_475 ?
O1A C1A 1.273(13) . ?
O2A C1A 1.251(8) . ?
O3A C14A 1.261(9) . ?
O4A C14A 1.263(9) . ?
C1A C2A 1.513(8) . ?
C2A C3A 1.370(11) . ?
C2A C7A 1.394(7) . ?
C3A C4A 1.386(10) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.384(10) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.403(7) . ?
C5A C8A 1.483(7) . ?
C6A C7A 1.402(7) . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?
C8A C13A 1.391(9) . ?
C8A C9A 1.406(7) . ?
C9A C10A 1.379(7) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.386(8) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.384(10) . ?
C11A C14A 1.500(9) . ?
C12A C13A 1.390(9) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
N1A C15A 1.343(7) . ?
N1A C19A 1.344(8) . ?
N2A C24A 1.328(7) . ?
N2A C20A 1.345(6) . ?
C15A C16A 1.365(8) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.374(10) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.384(10) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.383(7) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.498(8) . ?
C20A C21A 1.383(8) . ?
C21A C22A 1.379(9) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.369(9) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.388(7) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
O1B C1B 1.274(12) . ?
O2B C1B 1.261(8) . ?
O3B C14B 1.257(9) . ?
O4B C14B 1.261(9) . ?
C1B C2B 1.506(8) . ?
C2B C3B 1.375(11) . ?
C2B C7B 1.391(8) . ?
C3B C4B 1.383(10) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.384(10) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.392(7) . ?
C5B C8B 1.478(7) . ?
C6B C7B 1.392(7) . ?
C6B H6B 0.9500 . ?
C7B H7B 0.9500 . ?
C8B C13B 1.394(9) . ?
C8B C9B 1.403(7) . ?
C9B C10B 1.379(7) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.396(7) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.384(10) . ?
C11B C14B 1.501(8) . ?
C12B C13B 1.390(10) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
N1B C15B 1.337(8) . ?
N1B C19B 1.347(9) . ?
N2B C24B 1.327(8) . ?
N2B C20B 1.344(8) . ?
C15B C16B 1.364(10) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.375(12) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.387(11) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.386(8) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.495(9) . ?
C20B C21B 1.388(9) . ?
C21B C22B 1.380(10) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.364(10) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.385(8) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?

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
O4B Cd1 O1B 152.9(8) 4_475 . ?
N1A Cd1 N2A 74.0(2) . . ?
O1A Cd1 O3B 105.6(7) . 4_475 ?
O1A Cd1 O4A 139.4(7) . 4_475 ?
N1B Cd1 N2B 68.1(3) . . ?
O4B Cd1 O2B 105.8(3) 4_475 . ?
O1B Cd1 O2B 56.8(3) . . ?
O3B Cd1 O2B 115.5(3) 4_475 . ?
O1A Cd1 O2A 56.8(4) . . ?
O4A Cd1 O2A 106.9(3) 4_475 . ?
O1A Cd1 O3A 102.4(8) . 4_475 ?
O4A Cd1 O3A 53.8(3) 4_475 4_475 ?
O2A Cd1 O3A 125.4(2) . 4_475 ?
C1A O1A Cd1 94.5(11) . . ?
C1A O2A Cd1 86.0(4) . . ?
C14A O3A Cd1 89.8(6) . 4_776 ?
C14A O4A Cd1 95.1(8) . 4_776 ?
O2A C1A O1A 122.7(11) . . ?
O2A C1A C2A 119.5(6) . . ?
O1A C1A C2A 117.9(11) . . ?
C3A C2A C7A 119.2(7) . . ?
C3A C2A C1A 121.0(7) . . ?
C7A C2A C1A 119.8(5) . . ?
C2A C3A C4A 120.9(10) . . ?
C2A C3A H3A 119.6 . . ?
C4A C3A H3A 119.6 . . ?
C5A C4A C3A 121.3(10) . . ?
C5A C4A H4A 119.3 . . ?
C3A C4A H4A 119.3 . . ?
C4A C5A C6A 117.8(6) . . ?
C4A C5A C8A 121.6(6) . . ?
C6A C5A C8A 120.6(5) . . ?
C7A C6A C5A 120.6(5) . . ?
C7A C6A H6A 119.7 . . ?
C5A C6A H6A 119.7 . . ?
C2A C7A C6A 119.8(5) . . ?
C2A C7A H7A 120.1 . . ?
C6A C7A H7A 120.1 . . ?
C13A C8A C9A 117.9(6) . . ?
C13A C8A C5A 120.8(6) . . ?
C9A C8A C5A 121.2(5) . . ?
C10A C9A C8A 120.9(5) . . ?
C10A C9A H9A 119.6 . . ?
C8A C9A H9A 119.6 . . ?
C9A C10A C11A 120.2(5) . . ?
C9A C10A H10A 119.9 . . ?
C11A C10A H10A 119.9 . . ?
C12A C11A C10A 119.8(7) . . ?
C12A C11A C14A 120.2(7) . . ?
C10A C11A C14A 119.8(6) . . ?
C11A C12A C13A 119.8(9) . . ?
C11A C12A H12A 120.1 . . ?
C13A C12A H12A 120.1 . . ?
C12A C13A C8A 121.2(9) . . ?
C12A C13A H13A 119.4 . . ?
C8A C13A H13A 119.4 . . ?
O3A C14A O4A 120.3(9) . . ?
O3A C14A C11A 121.1(8) . . ?
O4A C14A C11A 118.6(9) . . ?
C15A N1A C19A 118.8(6) . . ?
C15A N1A Cd1 124.8(5) . . ?
C19A N1A Cd1 116.4(4) . . ?
C24A N2A C20A 119.1(6) . . ?
C24A N2A Cd1 125.2(5) . . ?
C20A N2A Cd1 115.5(5) . . ?
N1A C15A C16A 123.7(7) . . ?
N1A C15A H15A 118.1 . . ?
C16A C15A H15A 118.1 . . ?
C15A C16A C17A 116.9(7) . . ?
C15A C16A H16A 121.5 . . ?
C17A C16A H16A 121.5 . . ?
C16A C17A C18A 121.1(7) . . ?
C16A C17A H17A 119.5 . . ?
C18A C17A H17A 119.5 . . ?
C19A C18A C17A 118.4(7) . . ?
C19A C18A H18A 120.8 . . ?
C17A C18A H18A 120.8 . . ?
N1A C19A C18A 121.1(6) . . ?
N1A C19A C20A 116.7(5) . . ?
C18A C19A C20A 122.2(7) . . ?
N2A C20A C21A 120.6(6) . . ?
N2A C20A C19A 117.0(5) . . ?
C21A C20A C19A 122.4(6) . . ?
C22A C21A C20A 119.3(6) . . ?
C22A C21A H21A 120.4 . . ?
C20A C21A H21A 120.4 . . ?
C23A C22A C21A 120.5(6) . . ?
C23A C22A H22A 119.8 . . ?
C21A C22A H22A 119.8 . . ?
C22A C23A C24A 116.9(7) . . ?
C22A C23A H23A 121.5 . . ?
C24A C23A H23A 121.5 . . ?
N2A C24A C23A 123.5(7) . . ?
N2A C24A H24A 118.3 . . ?
C23A C24A H24A 118.3 . . ?
C1B O1B Cd1 93.7(11) . . ?
C1B O2B Cd1 86.4(4) . . ?
O2B C1B O1B 123.0(11) . . ?
O2B C1B C2B 119.5(6) . . ?
O1B C1B C2B 117.3(11) . . ?
C3B C2B C7B 119.7(7) . . ?
C3B C2B C1B 120.6(7) . . ?
C7B C2B C1B 119.6(6) . . ?
C2B C3B C4B 120.2(11) . . ?
C2B C3B H3B 119.9 . . ?
C4B C3B H3B 119.9 . . ?
C3B C4B C5B 121.8(11) . . ?
C3B C4B H4B 119.1 . . ?
C5B C4B H4B 119.1 . . ?
C4B C5B C6B 117.0(7) . . ?
C4B C5B C8B 121.7(7) . . ?
C6B C5B C8B 121.2(5) . . ?
C7B C6B C5B 122.1(5) . . ?
C7B C6B H6B 118.9 . . ?
C5B C6B H6B 118.9 . . ?
C2B C7B C6B 118.9(5) . . ?
C2B C7B H7B 120.6 . . ?
C6B C7B H7B 120.6 . . ?
C13B C8B C9B 118.0(6) . . ?
C13B C8B C5B 120.9(6) . . ?
C9B C8B C5B 121.0(5) . . ?
C10B C9B C8B 120.8(5) . . ?
C10B C9B H9B 119.6 . . ?
C8B C9B H9B 119.6 . . ?
C9B C10B C11B 120.9(5) . . ?
C9B C10B H10B 119.5 . . ?
C11B C10B H10B 119.5 . . ?
C12B C11B C10B 118.6(6) . . ?
C12B C11B C14B 120.7(7) . . ?
C10B C11B C14B 120.6(6) . . ?
C11B C12B C13B 120.8(9) . . ?
C11B C12B H12B 119.6 . . ?
C13B C12B H12B 119.6 . . ?
C12B C13B C8B 120.8(9) . . ?
C12B C13B H13B 119.6 . . ?
C8B C13B H13B 119.6 . . ?
O3B C14B O4B 123.8(9) . . ?
O3B C14B C11B 118.5(7) . . ?
O4B C14B C11B 117.3(8) . . ?
C15B N1B C19B 119.0(8) . . ?
C15B N1B Cd1 121.8(7) . . ?
C19B N1B Cd1 119.1(5) . . ?
C24B N2B C20B 118.7(8) . . ?
C24B N2B Cd1 121.1(8) . . ?
C20B N2B Cd1 119.1(7) . . ?
N1B C15B C16B 124.1(10) . . ?
N1B C15B H15B 117.9 . . ?
C16B C15B H15B 117.9 . . ?
C15B C16B C17B 116.3(9) . . ?
C15B C16B H16B 121.9 . . ?
C17B C16B H16B 121.9 . . ?
C16B C17B C18B 121.9(8) . . ?
C16B C17B H17B 119.1 . . ?
C18B C17B H17B 119.1 . . ?
C19B C18B C17B 117.6(9) . . ?
C19B C18B H18B 121.2 . . ?
C17B C18B H18B 121.2 . . ?
N1B C19B C18B 121.2(8) . . ?
N1B C19B C20B 116.7(6) . . ?
C18B C19B C20B 122.1(8) . . ?
N2B C20B C21B 121.6(8) . . ?
N2B C20B C19B 116.4(7) . . ?
C21B C20B C19B 122.0(8) . . ?
C22B C21B C20B 118.5(8) . . ?
C22B C21B H21B 120.7 . . ?
C20B C21B H21B 120.7 . . ?
C23B C22B C21B 119.9(9) . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C22B C23B C24B 118.2(9) . . ?
C22B C23B H23B 120.9 . . ?
C24B C23B H23B 120.9 . . ?
N2B C24B C23B 122.6(9) . . ?
N2B C24B H24B 118.7 . . ?
C23B C24B H24B 118.7 . . ?

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 O2A C1A O1A -3.6(18) . . . . ?
Cd1 O2A C1A C2A 176.1(7) . . . . ?
Cd1 O1A C1A O2A 4(2) . . . . ?
Cd1 O1A C1A C2A -175.8(6) . . . . ?
O2A C1A C2A C3A -173.9(13) . . . . ?
O1A C1A C2A C3A 6(2) . . . . ?
O2A C1A C2A C7A 5.7(11) . . . . ?
O1A C1A C2A C7A -174.5(17) . . . . ?
C7A C2A C3A C4A 5(2) . . . . ?
C1A C2A C3A C4A -175.7(12) . . . . ?
C2A C3A C4A C5A 0(2) . . . . ?
C3A C4A C5A C6A -4.4(16) . . . . ?
C3A C4A C5A C8A 175.1(12) . . . . ?
C4A C5A C6A C7A 4.4(12) . . . . ?
C8A C5A C6A C7A -175.2(6) . . . . ?
C3A C2A C7A C6A -4.7(15) . . . . ?
C1A C2A C7A C6A 175.7(7) . . . . ?
C5A C6A C7A C2A 0.1(10) . . . . ?
C4A C5A C8A C13A -144.2(10) . . . . ?
C6A C5A C8A C13A 35.3(11) . . . . ?
C4A C5A C8A C9A 30.9(12) . . . . ?
C6A C5A C8A C9A -149.6(7) . . . . ?
C13A C8A C9A C10A 3.4(11) . . . . ?
C5A C8A C9A C10A -171.8(7) . . . . ?
C8A C9A C10A C11A -0.3(11) . . . . ?
C9A C10A C11A C12A -3.1(13) . . . . ?
C9A C10A C11A C14A 173.0(7) . . . . ?
C10A C11A C12A C13A 3.2(17) . . . . ?
C14A C11A C12A C13A -172.8(9) . . . . ?
C11A C12A C13A C8A 0.0(17) . . . . ?
C9A C8A C13A C12A -3.3(13) . . . . ?
C5A C8A C13A C12A 172.0(9) . . . . ?
Cd1 O3A C14A O4A 9.4(9) 4_776 . . . ?
Cd1 O3A C14A C11A -171.3(7) 4_776 . . . ?
Cd1 O4A C14A O3A -9.9(10) 4_776 . . . ?
Cd1 O4A C14A C11A 170.8(7) 4_776 . . . ?
C12A C11A C14A O3A 173.0(10) . . . . ?
C10A C11A C14A O3A -3.0(12) . . . . ?
C12A C11A C14A O4A -7.6(14) . . . . ?
C10A C11A C14A O4A 176.3(9) . . . . ?
C19A N1A C15A C16A -0.4(13) . . . . ?
Cd1 N1A C15A C16A 179.3(7) . . . . ?
N1A C15A C16A C17A 1.0(12) . . . . ?
C15A C16A C17A C18A -0.7(12) . . . . ?
C16A C17A C18A C19A -0.1(12) . . . . ?
C15A N1A C19A C18A -0.4(13) . . . . ?
Cd1 N1A C19A C18A 179.8(7) . . . . ?
C15A N1A C19A C20A 179.3(8) . . . . ?
Cd1 N1A C19A C20A -0.4(11) . . . . ?
C17A C18A C19A N1A 0.6(12) . . . . ?
C17A C18A C19A C20A -179.0(8) . . . . ?
C24A N2A C20A C21A 1(2) . . . . ?
Cd1 N2A C20A C21A -174.7(10) . . . . ?
C24A N2A C20A C19A -177.1(16) . . . . ?
Cd1 N2A C20A C19A 7.1(17) . . . . ?
N1A C19A C20A N2A -4.5(15) . . . . ?
C18A C19A C20A N2A 175.2(13) . . . . ?
N1A C19A C20A C21A 177.3(9) . . . . ?
C18A C19A C20A C21A -3.0(13) . . . . ?
N2A C20A C21A C22A 0.8(16) . . . . ?
C19A C20A C21A C22A 178.8(9) . . . . ?
C20A C21A C22A C23A -0.2(13) . . . . ?
C21A C22A C23A C24A -2.0(16) . . . . ?
C20A N2A C24A C23A -3(3) . . . . ?
Cd1 N2A C24A C23A 171.8(14) . . . . ?
C22A C23A C24A N2A 4(2) . . . . ?
Cd1 O2B C1B O1B 0.6(18) . . . . ?
Cd1 O2B C1B C2B 176.9(7) . . . . ?
Cd1 O1B C1B O2B -1(2) . . . . ?
Cd1 O1B C1B C2B -177.0(6) . . . . ?
O2B C1B C2B C3B -165.5(13) . . . . ?
O1B C1B C2B C3B 11(2) . . . . ?
O2B C1B C2B C7B 17.3(12) . . . . ?
O1B C1B C2B C7B -166.2(17) . . . . ?
C7B C2B C3B C4B -5(2) . . . . ?
C1B C2B C3B C4B 178.2(12) . . . . ?
C2B C3B C4B C5B 0(2) . . . . ?
C3B C4B C5B C6B 3.4(17) . . . . ?
C3B C4B C5B C8B 180.0(12) . . . . ?
C4B C5B C6B C7B -3.2(13) . . . . ?
C8B C5B C6B C7B -179.7(7) . . . . ?
C3B C2B C7B C6B 4.9(16) . . . . ?
C1B C2B C7B C6B -177.9(7) . . . . ?
C5B C6B C7B C2B -0.9(11) . . . . ?
C4B C5B C8B C13B 155.3(11) . . . . ?
C6B C5B C8B C13B -28.3(11) . . . . ?
C4B C5B C8B C9B -25.9(13) . . . . ?
C6B C5B C8B C9B 150.5(7) . . . . ?
C13B C8B C9B C10B -0.1(11) . . . . ?
C5B C8B C9B C10B -179.0(6) . . . . ?
C8B C9B C10B C11B 0.4(10) . . . . ?
C9B C10B C11B C12B -0.2(13) . . . . ?
C9B C10B C11B C14B 176.6(7) . . . . ?
C10B C11B C12B C13B -0.2(18) . . . . ?
C14B C11B C12B C13B -177.0(10) . . . . ?
C11B C12B C13B C8B 0.5(18) . . . . ?
C9B C8B C13B C12B -0.3(13) . . . . ?
C5B C8B C13B C12B 178.6(10) . . . . ?
Cd1 O3B C14B O4B 2.2(9) 4_776 . . . ?
Cd1 O3B C14B C11B -170.7(7) 4_776 . . . ?
Cd1 O4B C14B O3B -2.3(10) 4_776 . . . ?
Cd1 O4B C14B C11B 170.7(7) 4_776 . . . ?
C12B C11B C14B O3B -166.9(11) . . . . ?
C10B C11B C14B O3B 16.4(11) . . . . ?
C12B C11B C14B O4B 19.7(14) . . . . ?
C10B C11B C14B O4B -157.0(8) . . . . ?
C19B N1B C15B C16B 1(2) . . . . ?
Cd1 N1B C15B C16B -175.7(11) . . . . ?
N1B C15B C16B C17B -1.3(19) . . . . ?
C15B C16B C17B C18B 0.1(17) . . . . ?
C16B C17B C18B C19B 1.0(16) . . . . ?
C15B N1B C19B C18B -0.2(19) . . . . ?
Cd1 N1B C19B C18B 177.0(9) . . . . ?
C15B N1B C19B C20B 179.8(13) . . . . ?
Cd1 N1B C19B C20B -3.1(16) . . . . ?
C17B C18B C19B N1B -1.0(17) . . . . ?
C17B C18B C19B C20B 179.0(12) . . . . ?
C24B N2B C20B C21B -2(4) . . . . ?
Cd1 N2B C20B C21B -170.4(15) . . . . ?
C24B N2B C20B C19B 176(2) . . . . ?
Cd1 N2B C20B C19B 8(3) . . . . ?
N1B C19B C20B N2B -3(2) . . . . ?
C18B C19B C20B N2B 177.0(19) . . . . ?
N1B C19B C20B C21B 175.0(14) . . . . ?
C18B C19B C20B C21B -5(2) . . . . ?
N2B C20B C21B C22B -1(2) . . . . ?
C19B C20B C21B C22B -178.8(13) . . . . ?
C20B C21B C22B C23B -1(2) . . . . ?
C21B C22B C23B C24B 5(2) . . . . ?
C20B N2B C24B C23B 6(4) . . . . ?
Cd1 N2B C24B C23B 175(2) . . . . ?
C22B C23B C24B N2B -8(3) . . . . ?

_refine_diff_density_max         0.932
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.082




####################################################################### 
# 
# 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_ZnCdCP_LTphase
_database_code_depnum_ccdc_archive 'CCDC 2036096'
loop_
_audit_author_name
_audit_author_address
'Lisa Mercene van Wyk'
;Stellenbosch University
South Africa
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ZnCdCP_LTphase
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 Cd0.08 N2 O4 Zn0.92'
_chemical_formula_sum            'C24 H16 Cd0.08 N2 O4 Zn0.92'
_chemical_formula_weight         465.52

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.6038(4)
_cell_length_b                   26.5229(15)
_cell_length_c                   16.1227(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.049(2)
_cell_angle_gamma                90
_cell_volume                     3211.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      26.19

_exptl_crystal_description       Rod
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.963
_exptl_crystal_F_000             949.8
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    0.780
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7074
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58598
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.492
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6582
_reflns_number_gt                5352
_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.
 
 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.
;

_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0695P)²+1.5065P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6582
_refine_ls_number_parameters     561
_refine_ls_number_restraints     1579
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1238
_refine_ls_wR_factor_gt          0.1180
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_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
Cd1 Cd 0.7313(18) 0.8892(4) 0.9326(6) 0.0205(11) Uani 0.08 1 d . U P . .
Zn1 Zn 0.7132(2) 0.89316(6) 0.93197(9) 0.0336(4) Uani 0.92 1 d . U P . .
O1A O 0.4755(13) 0.8727(5) 0.8845(6) 0.0301(15) Uani 0.503(3) 1 d D U P A 1
O2A O 0.6261(5) 0.87020(17) 0.7795(3) 0.0381(9) Uani 0.503(3) 1 d D U P A 1
O3A O -0.7129(9) 0.6855(2) 0.5074(4) 0.0424(14) Uani 0.503(3) 1 d D U P A 1
O4A O -0.521(2) 0.6382(6) 0.4536(12) 0.0278(19) Uani 0.503(3) 1 d D U P A 1
C1A C 0.4853(8) 0.8637(3) 0.8088(4) 0.0307(13) Uani 0.503(3) 1 d D U P A 1
C2A C 0.3206(7) 0.8453(2) 0.7525(4) 0.0356(11) Uani 0.503(3) 1 d D U P A 1
C3A C 0.1629(13) 0.8408(8) 0.7844(11) 0.0385(18) Uani 0.503(3) 1 d D U P A 1
H3A H 0.156222 0.851895 0.839860 0.046 Uiso 0.503(3) 1 calc R U P A 1
C4A C 0.0133(16) 0.8197(5) 0.7350(8) 0.041(2) Uani 0.503(3) 1 d D U P A 1
H4A H -0.097111 0.819041 0.755526 0.049 Uiso 0.503(3) 1 calc R U P A 1
C5A C 0.0241(6) 0.7998(3) 0.6564(4) 0.0474(13) Uani 0.503(3) 1 d D U P A 1
C6A C 0.1855(6) 0.8037(3) 0.6268(4) 0.0560(14) Uani 0.503(3) 1 d D U P A 1
H6A H 0.196509 0.790812 0.572844 0.067 Uiso 0.503(3) 1 calc R U P A 1
C7A C 0.3298(6) 0.8262(2) 0.6752(3) 0.0490(13) Uani 0.503(3) 1 d D U P A 1
H7A H 0.439030 0.828477 0.653792 0.059 Uiso 0.503(3) 1 calc R U P A 1
C8A C -0.1265(6) 0.7706(3) 0.6076(4) 0.0499(13) Uani 0.503(3) 1 d D U P A 1
C9A C -0.3021(7) 0.7849(3) 0.6097(5) 0.0639(16) Uani 0.503(3) 1 d D U P A 1
H9A H -0.326410 0.815094 0.637510 0.077 Uiso 0.503(3) 1 calc R U P A 1
C10A C -0.4415(7) 0.7552(2) 0.5714(4) 0.0576(14) Uani 0.503(3) 1 d D U P A 1
H10A H -0.561162 0.764995 0.572801 0.069 Uiso 0.503(3) 1 calc R U P A 1
C11A C -0.4057(8) 0.7106(2) 0.5306(4) 0.0405(13) Uani 0.503(3) 1 d D U P A 1
C12A C -0.2282(13) 0.6972(6) 0.5272(12) 0.0370(19) Uani 0.503(3) 1 d D U P A 1
H12A H -0.202769 0.667369 0.498789 0.044 Uiso 0.503(3) 1 calc R U P A 1
C13A C -0.0904(14) 0.7275(4) 0.5651(8) 0.039(2) Uani 0.503(3) 1 d D U P A 1
H13A H 0.029435 0.718567 0.561889 0.047 Uiso 0.503(3) 1 calc R U P A 1
C14A C -0.5569(10) 0.6765(3) 0.4959(5) 0.0344(14) Uani 0.503(3) 1 d D U P A 1
N1A N 0.7661(11) 0.96422(19) 0.8785(3) 0.0335(11) Uani 0.619(5) 1 d D U P A 3
N2A N 0.6999(9) 0.9439(2) 1.0310(3) 0.0375(11) Uani 0.619(5) 1 d D U P A 3
C15A C 0.7938(9) 0.9717(2) 0.7982(4) 0.0451(12) Uani 0.619(5) 1 d D U P A 3
H15A H 0.783586 0.944009 0.760465 0.054 Uiso 0.619(5) 1 calc R U P A 3
C16A C 0.8364(8) 1.0188(2) 0.7700(4) 0.0574(13) Uani 0.619(5) 1 d D U P A 3
H16A H 0.856219 1.023536 0.713769 0.069 Uiso 0.619(5) 1 calc R U P A 3
C17A C 0.8491(7) 1.0584(2) 0.8256(5) 0.0576(13) Uani 0.619(5) 1 d D U P A 3
H17A H 0.878571 1.090900 0.807190 0.069 Uiso 0.619(5) 1 calc R U P A 3
C18A C 0.8201(8) 1.0521(2) 0.9079(4) 0.0463(13) Uani 0.619(5) 1 d D U P A 3
H18A H 0.828247 1.079555 0.946260 0.056 Uiso 0.619(5) 1 calc R U P A 3
C19A C 0.7782(6) 1.00337(17) 0.9313(4) 0.0359(10) Uani 0.619(5) 1 d D U P A 3
C20A C 0.7419(6) 0.9922(2) 1.0163(4) 0.0364(11) Uani 0.619(5) 1 d D U P A 3
C21A C 0.7474(7) 1.0284(2) 1.0781(3) 0.0477(11) Uani 0.619(5) 1 d D U P A 3
H21A H 0.779416 1.062240 1.068174 0.057 Uiso 0.619(5) 1 calc R U P A 3
C22A C 0.7046(8) 1.0138(3) 1.1554(4) 0.0535(13) Uani 0.619(5) 1 d D U P A 3
H22A H 0.705996 1.038326 1.198484 0.064 Uiso 0.619(5) 1 calc R U P A 3
C23A C 0.6602(8) 0.9648(3) 1.1709(4) 0.0522(13) Uani 0.619(5) 1 d D U P A 3
H23A H 0.631077 0.954690 1.223595 0.063 Uiso 0.619(5) 1 calc R U P A 3
C24A C 0.6604(7) 0.9305(2) 1.1048(3) 0.0463(11) Uani 0.619(5) 1 d D U P A 3
H24A H 0.630974 0.896260 1.113433 0.056 Uiso 0.619(5) 1 calc R U P A 3
O1B O 0.4441(13) 0.8775(5) 0.8953(6) 0.0258(14) Uani 0.497(3) 1 d D U P A 2
O2B O 0.6268(5) 0.84752(19) 0.8141(3) 0.0430(10) Uani 0.497(3) 1 d D U P A 2
O3B O -0.7164(9) 0.6680(2) 0.5294(5) 0.0407(14) Uani 0.497(3) 1 d D U P A 2
O4B O -0.541(2) 0.6307(6) 0.4532(13) 0.031(2) Uani 0.497(3) 1 d D U P A 2
C1B C 0.4723(9) 0.8522(3) 0.8341(5) 0.0340(14) Uani 0.497(3) 1 d D U P A 2
C2B C 0.3168(7) 0.8254(2) 0.7817(4) 0.0380(12) Uani 0.497(3) 1 d D U P A 2
C3B C 0.1441(13) 0.8383(8) 0.7907(11) 0.0361(18) Uani 0.497(3) 1 d D U P A 2
H3B H 0.122742 0.864942 0.827263 0.043 Uiso 0.497(3) 1 calc R U P A 2
C4B C 0.0025(17) 0.8119(5) 0.7455(8) 0.041(2) Uani 0.497(3) 1 d D U P A 2
H4B H -0.115836 0.820637 0.751817 0.049 Uiso 0.497(3) 1 calc R U P A 2
C5B C 0.0302(6) 0.7730(3) 0.6916(4) 0.0429(12) Uani 0.497(3) 1 d D U P A 2
C6B C 0.2062(7) 0.7568(3) 0.6904(4) 0.0604(15) Uani 0.497(3) 1 d D U P A 2
H6B H 0.228044 0.727959 0.658632 0.073 Uiso 0.497(3) 1 calc R U P A 2
C7B C 0.3471(7) 0.7830(2) 0.7353(4) 0.0544(14) Uani 0.497(3) 1 d D U P A 2
H7B H 0.465592 0.771899 0.734492 0.065 Uiso 0.497(3) 1 calc R U P A 2
C8B C -0.1216(6) 0.7450(2) 0.6439(4) 0.0383(11) Uani 0.497(3) 1 d D U P A 2
C9B C -0.2887(6) 0.7455(3) 0.6697(4) 0.0539(13) Uani 0.497(3) 1 d D U P A 2
H9B H -0.305089 0.763959 0.718400 0.065 Uiso 0.497(3) 1 calc R U P A 2
C10B C -0.4302(6) 0.7194(2) 0.6254(3) 0.0471(13) Uani 0.497(3) 1 d D U P A 2
H10B H -0.543829 0.721415 0.642583 0.056 Uiso 0.497(3) 1 calc R U P A 2
C11B C -0.4097(7) 0.6904(2) 0.5567(4) 0.0322(11) Uani 0.497(3) 1 d D U P A 2
C12B C -0.2454(13) 0.6898(6) 0.5294(12) 0.0352(19) Uani 0.497(3) 1 d D U P A 2
H12B H -0.230940 0.671512 0.480241 0.042 Uiso 0.497(3) 1 calc R U P A 2
C13B C -0.1031(14) 0.7156(4) 0.5736(7) 0.0362(19) Uani 0.497(3) 1 d D U P A 2
H13B H 0.010086 0.713376 0.555897 0.043 Uiso 0.497(3) 1 calc R U P A 2
C14B C -0.5652(10) 0.6613(3) 0.5105(5) 0.0340(15) Uani 0.497(3) 1 d D U P A 2
N1B N 0.7618(19) 0.9653(3) 0.9051(5) 0.0350(16) Uani 0.381(5) 1 d D U P A 4
N2B N 0.6950(15) 0.9279(3) 1.0477(5) 0.0353(16) Uani 0.381(5) 1 d D U P A 4
C15B C 0.8023(13) 0.9806(3) 0.8309(6) 0.0412(17) Uani 0.381(5) 1 d D U P A 4
H15B H 0.807596 0.956063 0.788486 0.049 Uiso 0.381(5) 1 calc R U P A 4
C16B C 0.8369(12) 1.0306(3) 0.8132(7) 0.0491(16) Uani 0.381(5) 1 d D U P A 4
H16B H 0.861875 1.040921 0.759833 0.059 Uiso 0.381(5) 1 calc R U P A 4
C17B C 0.8326(15) 1.0641(3) 0.8779(7) 0.0492(19) Uani 0.381(5) 1 d D U P A 4
H17B H 0.857518 1.098567 0.869034 0.059 Uiso 0.381(5) 1 calc R U P A 4
C18B C 0.7932(10) 1.0496(2) 0.9560(6) 0.0445(15) Uani 0.381(5) 1 d D U P A 4
H18B H 0.790868 1.073344 0.999933 0.053 Uiso 0.381(5) 1 calc R U P A 4
C19B C 0.7576(11) 0.9988(2) 0.9667(6) 0.0336(15) Uani 0.381(5) 1 d D U P A 4
C20B C 0.7157(11) 0.9783(3) 1.0456(5) 0.0353(15) Uani 0.381(5) 1 d D U P A 4
C21B C 0.7018(12) 1.0090(4) 1.1133(5) 0.0471(16) Uani 0.381(5) 1 d D U P A 4
H21B H 0.717026 1.044439 1.110420 0.057 Uiso 0.381(5) 1 calc R U P A 4
C22B C 0.6646(14) 0.9860(4) 1.1859(6) 0.0524(18) Uani 0.381(5) 1 d D U P A 4
H22B H 0.654783 1.005939 1.233804 0.063 Uiso 0.381(5) 1 calc R U P A 4
C23B C 0.6418(11) 0.9346(4) 1.1893(5) 0.0560(18) Uani 0.381(5) 1 d D U P A 4
H23B H 0.614112 0.918804 1.238556 0.067 Uiso 0.381(5) 1 calc R U P A 4
C24B C 0.6608(12) 0.9063(4) 1.1178(5) 0.0444(16) Uani 0.381(5) 1 d D U P A 4
H24B H 0.648768 0.870685 1.119553 0.053 Uiso 0.381(5) 1 calc R U P A 4


_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 O4B 1.79(2) 4_776 ?
Cd1 O4A 2.00(2) 4_776 ?
Cd1 O1A 2.026(15) . ?
Cd1 N1B 2.088(14) . ?
Cd1 O3B 2.170(13) 4_776 ?
Cd1 N2B 2.175(13) . ?
Cd1 N2A 2.189(13) . ?
Cd1 O1B 2.194(16) . ?
Cd1 N1A 2.204(11) . ?
Cd1 O2B 2.243(10) . ?
Cd1 O3A 2.324(14) 4_776 ?
Cd1 C14A 2.481(17) 4_776 ?
Zn1 O1A 1.927(11) . ?
Zn1 O4B 1.955(17) 4_776 ?
Zn1 N1B 2.010(9) . ?
Zn1 O1B 2.080(10) . ?
Zn1 N2A 2.102(5) . ?
Zn1 N2B 2.104(8) . ?
Zn1 N1A 2.137(5) . ?
Zn1 O4A 2.161(16) 4_776 ?
Zn1 O2B 2.262(4) . ?
Zn1 O3B 2.264(8) 4_776 ?
Zn1 O3A 2.436(7) 4_776 ?
O1A C1A 1.258(9) . ?
O2A C1A 1.249(7) . ?
O3A C14A 1.253(8) . ?
O4A C14A 1.275(9) . ?
C1A C2A 1.508(7) . ?
C2A C7A 1.357(7) . ?
C2A C3A 1.383(11) . ?
C3A C4A 1.398(10) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.387(10) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.390(6) . ?
C5A C8A 1.499(6) . ?
C6A C7A 1.379(6) . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?
C8A C13A 1.384(9) . ?
C8A C9A 1.394(7) . ?
C9A C10A 1.386(7) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.400(7) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.405(10) . ?
C11A C14A 1.501(8) . ?
C12A C13A 1.383(9) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
N1A C19A 1.337(6) . ?
N1A C15A 1.359(6) . ?
N2A C24A 1.322(6) . ?
N2A C20A 1.350(6) . ?
C15A C16A 1.383(6) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.375(8) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.390(9) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.398(7) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.470(7) . ?
C20A C21A 1.379(6) . ?
C21A C22A 1.391(9) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.378(9) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.401(6) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
O1B C1B 1.241(9) . ?
O2B C1B 1.273(7) . ?
O3B C14B 1.248(8) . ?
O4B C14B 1.265(10) . ?
C1B C2B 1.517(7) . ?
C2B C3B 1.387(10) . ?
C2B C7B 1.390(7) . ?
C3B C4B 1.391(10) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.385(10) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.409(7) . ?
C5B C8B 1.483(6) . ?
C6B C7B 1.382(7) . ?
C6B H6B 0.9500 . ?
C7B H7B 0.9500 . ?
C8B C9B 1.398(6) . ?
C8B C13B 1.401(9) . ?
C9B C10B 1.381(6) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.376(7) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.388(10) . ?
C11B C14B 1.508(8) . ?
C12B C13B 1.380(9) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
N1B C19B 1.336(8) . ?
N1B C15B 1.344(8) . ?
N2B C24B 1.329(8) . ?
N2B C20B 1.348(8) . ?
C15B C16B 1.389(8) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.375(11) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.393(11) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.391(8) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.464(9) . ?
C20B C21B 1.378(8) . ?
C21B C22B 1.387(12) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.375(11) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.402(8) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?

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
O4A Cd1 O1A 144.0(10) 4_776 . ?
O4A Cd1 O3B 64.0(6) 4_776 4_776 ?
O1A Cd1 O3B 100.4(5) . 4_776 ?
N1B Cd1 N2B 76.1(5) . . ?
O4B Cd1 O1B 154.3(10) 4_776 . ?
O3B Cd1 O1B 99.2(5) 4_776 . ?
N2A Cd1 N1A 73.9(4) . . ?
O4B Cd1 O2B 102.4(10) 4_776 . ?
O3B Cd1 O2B 105.6(5) 4_776 . ?
O1B Cd1 O2B 59.5(3) . . ?
O4A Cd1 O3A 60.7(5) 4_776 4_776 ?
O1A Cd1 O3A 95.7(5) . 4_776 ?
O4A Cd1 C14A 30.8(4) 4_776 4_776 ?
O1A Cd1 C14A 121.9(6) . 4_776 ?
O3A Cd1 C14A 30.0(3) 4_776 4_776 ?
O1A Zn1 O4B 142.3(7) . 4_776 ?
O4B Zn1 O1B 149.0(7) 4_776 . ?
N1B Zn1 N2B 79.3(3) . . ?
N2A Zn1 N1A 77.09(19) . . ?
O1A Zn1 O4A 138.6(7) . 4_776 ?
O4B Zn1 O2B 96.7(7) 4_776 . ?
O1B Zn1 O2B 60.8(2) . . ?
O1A Zn1 O3B 100.3(5) . 4_776 ?
O4A Zn1 O3B 60.0(4) 4_776 4_776 ?
O1A Zn1 O3A 94.9(5) . 4_776 ?
O4A Zn1 O3A 56.9(3) 4_776 4_776 ?
C1A O1A Zn1 104.1(6) . . ?
C1A O1A Cd1 102.3(7) . . ?
C1A O2A Cd1 79.4(4) . . ?
C14A O3A Cd1 81.9(5) . 4_475 ?
C14A O3A Zn1 84.9(4) . 4_475 ?
C14A O4A Cd1 96.1(9) . 4_475 ?
C14A O4A Zn1 96.9(9) . 4_475 ?
O2A C1A O1A 121.8(7) . . ?
O2A C1A C2A 119.8(5) . . ?
O1A C1A C2A 118.4(7) . . ?
C7A C2A C3A 118.9(6) . . ?
C7A C2A C1A 121.0(5) . . ?
C3A C2A C1A 119.4(7) . . ?
C2A C3A C4A 119.8(10) . . ?
C2A C3A H3A 120.1 . . ?
C4A C3A H3A 120.1 . . ?
C5A C4A C3A 120.9(10) . . ?
C5A C4A H4A 119.6 . . ?
C3A C4A H4A 119.6 . . ?
C4A C5A C6A 117.9(6) . . ?
C4A C5A C8A 121.8(6) . . ?
C6A C5A C8A 120.1(4) . . ?
C7A C6A C5A 120.3(4) . . ?
C7A C6A H6A 119.8 . . ?
C5A C6A H6A 119.8 . . ?
C2A C7A C6A 122.0(4) . . ?
C2A C7A H7A 119.0 . . ?
C6A C7A H7A 119.0 . . ?
C13A C8A C9A 120.2(6) . . ?
C13A C8A C5A 119.5(6) . . ?
C9A C8A C5A 120.2(5) . . ?
C10A C9A C8A 120.2(5) . . ?
C10A C9A H9A 119.9 . . ?
C8A C9A H9A 119.9 . . ?
C9A C10A C11A 119.9(5) . . ?
C9A C10A H10A 120.1 . . ?
C11A C10A H10A 120.1 . . ?
C10A C11A C12A 119.4(6) . . ?
C10A C11A C14A 119.3(5) . . ?
C12A C11A C14A 121.2(6) . . ?
C13A C12A C11A 120.2(9) . . ?
C13A C12A H12A 119.9 . . ?
C11A C12A H12A 119.9 . . ?
C12A C13A C8A 120.2(9) . . ?
C12A C13A H13A 119.9 . . ?
C8A C13A H13A 119.9 . . ?
O3A C14A O4A 121.2(9) . . ?
O3A C14A C11A 121.1(6) . . ?
O4A C14A C11A 117.7(8) . . ?
C19A N1A C15A 119.2(5) . . ?
C19A N1A Zn1 115.2(4) . . ?
C15A N1A Zn1 125.5(4) . . ?
C19A N1A Cd1 116.7(4) . . ?
C15A N1A Cd1 123.8(5) . . ?
C24A N2A C20A 120.4(5) . . ?
C24A N2A Zn1 123.9(4) . . ?
C20A N2A Zn1 115.7(4) . . ?
C24A N2A Cd1 122.7(5) . . ?
C20A N2A Cd1 116.5(4) . . ?
N1A C15A C16A 121.7(6) . . ?
N1A C15A H15A 119.1 . . ?
C16A C15A H15A 119.1 . . ?
C17A C16A C15A 118.1(6) . . ?
C17A C16A H16A 121.0 . . ?
C15A C16A H16A 121.0 . . ?
C16A C17A C18A 121.8(5) . . ?
C16A C17A H17A 119.1 . . ?
C18A C17A H17A 119.1 . . ?
C17A C18A C19A 116.4(6) . . ?
C17A C18A H18A 121.8 . . ?
C19A C18A H18A 121.8 . . ?
N1A C19A C18A 122.9(5) . . ?
N1A C19A C20A 115.7(4) . . ?
C18A C19A C20A 121.5(5) . . ?
N2A C20A C21A 121.1(6) . . ?
N2A C20A C19A 116.0(4) . . ?
C21A C20A C19A 122.9(5) . . ?
C20A C21A C22A 117.9(6) . . ?
C20A C21A H21A 121.0 . . ?
C22A C21A H21A 121.0 . . ?
C23A C22A C21A 121.6(5) . . ?
C23A C22A H22A 119.2 . . ?
C21A C22A H22A 119.2 . . ?
C22A C23A C24A 116.5(6) . . ?
C22A C23A H23A 121.7 . . ?
C24A C23A H23A 121.7 . . ?
N2A C24A C23A 122.6(6) . . ?
N2A C24A H24A 118.7 . . ?
C23A C24A H24A 118.7 . . ?
C1B O1B Zn1 92.8(5) . . ?
C1B O1B Cd1 90.3(6) . . ?
C1B O2B Cd1 87.3(5) . . ?
C1B O2B Zn1 83.8(4) . . ?
O1B C1B O2B 122.4(7) . . ?
O1B C1B C2B 118.7(7) . . ?
O2B C1B C2B 118.9(6) . . ?
C3B C2B C7B 119.7(7) . . ?
C3B C2B C1B 119.6(7) . . ?
C7B C2B C1B 119.9(5) . . ?
C2B C3B C4B 119.2(11) . . ?
C2B C3B H3B 120.4 . . ?
C4B C3B H3B 120.4 . . ?
C5B C4B C3B 121.5(11) . . ?
C5B C4B H4B 119.3 . . ?
C3B C4B H4B 119.3 . . ?
C4B C5B C6B 118.3(6) . . ?
C4B C5B C8B 121.1(6) . . ?
C6B C5B C8B 120.2(5) . . ?
C7B C6B C5B 119.9(5) . . ?
C7B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C7B C2B 120.5(5) . . ?
C6B C7B H7B 119.7 . . ?
C2B C7B H7B 119.7 . . ?
C9B C8B C13B 117.3(6) . . ?
C9B C8B C5B 120.7(4) . . ?
C13B C8B C5B 122.0(6) . . ?
C10B C9B C8B 120.8(4) . . ?
C10B C9B H9B 119.6 . . ?
C8B C9B H9B 119.6 . . ?
C11B C10B C9B 121.3(4) . . ?
C11B C10B H10B 119.4 . . ?
C9B C10B H10B 119.4 . . ?
C10B C11B C12B 118.9(6) . . ?
C10B C11B C14B 120.3(5) . . ?
C12B C11B C14B 120.8(7) . . ?
C13B C12B C11B 120.1(10) . . ?
C13B C12B H12B 119.9 . . ?
C11B C12B H12B 119.9 . . ?
C12B C13B C8B 121.5(9) . . ?
C12B C13B H13B 119.2 . . ?
C8B C13B H13B 119.2 . . ?
O3B C14B O4B 121.3(9) . . ?
O3B C14B C11B 119.1(7) . . ?
O4B C14B C11B 119.7(9) . . ?
C19B N1B C15B 119.8(8) . . ?
C19B N1B Zn1 116.4(6) . . ?
C15B N1B Zn1 123.7(6) . . ?
C19B N1B Cd1 117.8(6) . . ?
C15B N1B Cd1 122.0(6) . . ?
C24B N2B C20B 119.2(7) . . ?
C24B N2B Zn1 128.0(6) . . ?
C20B N2B Zn1 112.8(5) . . ?
C24B N2B Cd1 126.2(6) . . ?
C20B N2B Cd1 114.6(6) . . ?
N1B C15B C16B 123.2(8) . . ?
N1B C15B H15B 118.4 . . ?
C16B C15B H15B 118.4 . . ?
C17B C16B C15B 115.6(8) . . ?
C17B C16B H16B 122.2 . . ?
C15B C16B H16B 122.2 . . ?
C16B C17B C18B 122.8(8) . . ?
C16B C17B H17B 118.6 . . ?
C18B C17B H17B 118.6 . . ?
C19B C18B C17B 116.9(8) . . ?
C19B C18B H18B 121.5 . . ?
C17B C18B H18B 121.5 . . ?
N1B C19B C18B 121.5(8) . . ?
N1B C19B C20B 115.7(6) . . ?
C18B C19B C20B 122.7(7) . . ?
N2B C20B C21B 122.8(8) . . ?
N2B C20B C19B 115.6(6) . . ?
C21B C20B C19B 121.6(8) . . ?
C20B C21B C22B 117.3(8) . . ?
C20B C21B H21B 121.3 . . ?
C22B C21B H21B 121.3 . . ?
C23B C22B C21B 120.9(7) . . ?
C23B C22B H22B 119.5 . . ?
C21B C22B H22B 119.5 . . ?
C22B C23B C24B 117.8(8) . . ?
C22B C23B H23B 121.1 . . ?
C24B C23B H23B 121.1 . . ?
N2B C24B C23B 121.9(8) . . ?
N2B C24B H24B 119.0 . . ?
C23B C24B H24B 119.0 . . ?

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 O2A C1A O1A 4.8(10) . . . . ?
Cd1 O2A C1A C2A -176.2(7) . . . . ?
Zn1 O1A C1A O2A -2.3(13) . . . . ?
Cd1 O1A C1A O2A -6.0(13) . . . . ?
Zn1 O1A C1A C2A 178.7(5) . . . . ?
Cd1 O1A C1A C2A 174.9(6) . . . . ?
O2A C1A C2A C7A 13.2(10) . . . . ?
O1A C1A C2A C7A -167.8(10) . . . . ?
O2A C1A C2A C3A -176.6(13) . . . . ?
O1A C1A C2A C3A 2.4(17) . . . . ?
C7A C2A C3A C4A -4(2) . . . . ?
C1A C2A C3A C4A -174.5(13) . . . . ?
C2A C3A C4A C5A 5(3) . . . . ?
C3A C4A C5A C6A -3.2(19) . . . . ?
C3A C4A C5A C8A 171.2(14) . . . . ?
C4A C5A C6A C7A 0.8(13) . . . . ?
C8A C5A C6A C7A -173.7(7) . . . . ?
C3A C2A C7A C6A 1.8(16) . . . . ?
C1A C2A C7A C6A 172.1(6) . . . . ?
C5A C6A C7A C2A -0.1(11) . . . . ?
C4A C5A C8A C13A -138.4(12) . . . . ?
C6A C5A C8A C13A 35.9(12) . . . . ?
C4A C5A C8A C9A 37.2(14) . . . . ?
C6A C5A C8A C9A -148.5(8) . . . . ?
C13A C8A C9A C10A 1.9(13) . . . . ?
C5A C8A C9A C10A -173.6(7) . . . . ?
C8A C9A C10A C11A 0.2(12) . . . . ?
C9A C10A C11A C12A -1.7(15) . . . . ?
C9A C10A C11A C14A 174.7(7) . . . . ?
C10A C11A C12A C13A 1(2) . . . . ?
C14A C11A C12A C13A -175.2(11) . . . . ?
C11A C12A C13A C8A 1(2) . . . . ?
C9A C8A C13A C12A -2.5(16) . . . . ?
C5A C8A C13A C12A 173.1(11) . . . . ?
Cd1 O3A C14A O4A 2.3(13) 4_475 . . . ?
Zn1 O3A C14A O4A 3.2(13) 4_475 . . . ?
Cd1 O3A C14A C11A -178.5(7) 4_475 . . . ?
Zn1 O3A C14A C11A -177.5(7) 4_475 . . . ?
Cd1 O4A C14A O3A -2.6(16) 4_475 . . . ?
Zn1 O4A C14A O3A -3.7(15) 4_475 . . . ?
Cd1 O4A C14A C11A 178.1(7) 4_475 . . . ?
Zn1 O4A C14A C11A 177.1(6) 4_475 . . . ?
C10A C11A C14A O3A -4.5(11) . . . . ?
C12A C11A C14A O3A 171.8(12) . . . . ?
C10A C11A C14A O4A 174.7(13) . . . . ?
C12A C11A C14A O4A -9.0(18) . . . . ?
C19A N1A C15A C16A 0.8(10) . . . . ?
Zn1 N1A C15A C16A -176.6(5) . . . . ?
Cd1 N1A C15A C16A -172.0(7) . . . . ?
N1A C15A C16A C17A -0.4(9) . . . . ?
C15A C16A C17A C18A -0.2(9) . . . . ?
C16A C17A C18A C19A 0.4(9) . . . . ?
C15A N1A C19A C18A -0.6(10) . . . . ?
Zn1 N1A C19A C18A 177.0(5) . . . . ?
Cd1 N1A C19A C18A 172.7(6) . . . . ?
C15A N1A C19A C20A 178.5(6) . . . . ?
Zn1 N1A C19A C20A -3.8(7) . . . . ?
Cd1 N1A C19A C20A -8.2(8) . . . . ?
C17A C18A C19A N1A 0.0(9) . . . . ?
C17A C18A C19A C20A -179.0(5) . . . . ?
C24A N2A C20A C21A 1.1(8) . . . . ?
Zn1 N2A C20A C21A -176.4(4) . . . . ?
Cd1 N2A C20A C21A -172.1(5) . . . . ?
C24A N2A C20A C19A -178.2(5) . . . . ?
Zn1 N2A C20A C19A 4.3(6) . . . . ?
Cd1 N2A C20A C19A 8.6(8) . . . . ?
N1A C19A C20A N2A -0.3(7) . . . . ?
C18A C19A C20A N2A 178.9(5) . . . . ?
N1A C19A C20A C21A -179.5(5) . . . . ?
C18A C19A C20A C21A -0.4(8) . . . . ?
N2A C20A C21A C22A -1.4(7) . . . . ?
C19A C20A C21A C22A 177.8(5) . . . . ?
C20A C21A C22A C23A 0.9(7) . . . . ?
C21A C22A C23A C24A -0.1(8) . . . . ?
C20A N2A C24A C23A -0.2(9) . . . . ?
Zn1 N2A C24A C23A 177.1(5) . . . . ?
Cd1 N2A C24A C23A 172.6(6) . . . . ?
C22A C23A C24A N2A -0.3(9) . . . . ?
Zn1 O1B C1B O2B -4.0(11) . . . . ?
Cd1 O1B C1B O2B -6.4(11) . . . . ?
Zn1 O1B C1B C2B 175.5(6) . . . . ?
Cd1 O1B C1B C2B 173.1(6) . . . . ?
Cd1 O2B C1B O1B 6.3(11) . . . . ?
Zn1 O2B C1B O1B 3.7(10) . . . . ?
Cd1 O2B C1B C2B -173.2(7) . . . . ?
Zn1 O2B C1B C2B -175.8(6) . . . . ?
O1B C1B C2B C3B 14.4(17) . . . . ?
O2B C1B C2B C3B -166.1(13) . . . . ?
O1B C1B C2B C7B -155.5(10) . . . . ?
O2B C1B C2B C7B 24.0(10) . . . . ?
C7B C2B C3B C4B -7(2) . . . . ?
C1B C2B C3B C4B -176.8(13) . . . . ?
C2B C3B C4B C5B 0(2) . . . . ?
C3B C4B C5B C6B 7.1(19) . . . . ?
C3B C4B C5B C8B 179.8(13) . . . . ?
C4B C5B C6B C7B -6.9(13) . . . . ?
C8B C5B C6B C7B -179.6(7) . . . . ?
C5B C6B C7B C2B -0.2(11) . . . . ?
C3B C2B C7B C6B 7.2(15) . . . . ?
C1B C2B C7B C6B 177.1(7) . . . . ?
C4B C5B C8B C9B -19.9(13) . . . . ?
C6B C5B C8B C9B 152.7(7) . . . . ?
C4B C5B C8B C13B 162.5(11) . . . . ?
C6B C5B C8B C13B -25.0(12) . . . . ?
C13B C8B C9B C10B -2.3(12) . . . . ?
C5B C8B C9B C10B 179.9(7) . . . . ?
C8B C9B C10B C11B 2.8(11) . . . . ?
C9B C10B C11B C12B -3.3(14) . . . . ?
C9B C10B C11B C14B 178.5(6) . . . . ?
C10B C11B C12B C13B 4(2) . . . . ?
C14B C11B C12B C13B -178.3(11) . . . . ?
C11B C12B C13B C8B -3(2) . . . . ?
C9B C8B C13B C12B 2.6(15) . . . . ?
C5B C8B C13B C12B -179.7(11) . . . . ?
Cd1 O3B C14B O4B 1.8(13) 4_475 . . . ?
Zn1 O3B C14B O4B 3.3(13) 4_475 . . . ?
Cd1 O3B C14B C11B -178.6(7) 4_475 . . . ?
Zn1 O3B C14B C11B -177.1(6) 4_475 . . . ?
Zn1 O3B C14B Cd1 1.5(3) 4_475 . . 4_475 ?
Cd1 O3B C14B Zn1 -1.5(3) 4_475 . . 4_475 ?
Cd1 O4B C14B O3B -2.1(16) 4_475 . . . ?
Zn1 O4B C14B O3B -3.8(15) 4_475 . . . ?
Cd1 O4B C14B C11B 178.2(7) 4_475 . . . ?
Zn1 O4B C14B C11B 176.6(6) 4_475 . . . ?
Zn1 O4B C14B Cd1 -1.6(4) 4_475 . . 4_475 ?
Cd1 O4B C14B Zn1 1.6(4) 4_475 . . 4_475 ?
C10B C11B C14B O3B 7.8(10) . . . . ?
C12B C11B C14B O3B -170.3(11) . . . . ?
C10B C11B C14B O4B -172.5(13) . . . . ?
C12B C11B C14B O4B 9.3(18) . . . . ?
C19B N1B C15B C16B -1.7(18) . . . . ?
Zn1 N1B C15B C16B -179.5(8) . . . . ?
Cd1 N1B C15B C16B -174.9(9) . . . . ?
N1B C15B C16B C17B 1.9(15) . . . . ?
C15B C16B C17B C18B -1.1(15) . . . . ?
C16B C17B C18B C19B 0.1(15) . . . . ?
C15B N1B C19B C18B 0.5(17) . . . . ?
Zn1 N1B C19B C18B 178.5(7) . . . . ?
Cd1 N1B C19B C18B 173.9(8) . . . . ?
C15B N1B C19B C20B -178.8(10) . . . . ?
Zn1 N1B C19B C20B -0.8(13) . . . . ?
Cd1 N1B C19B C20B -5.3(14) . . . . ?
C17B C18B C19B N1B 0.3(13) . . . . ?
C17B C18B C19B C20B 179.5(9) . . . . ?
C24B N2B C20B C21B -0.4(15) . . . . ?
Zn1 N2B C20B C21B 177.3(7) . . . . ?
Cd1 N2B C20B C21B -178.5(8) . . . . ?
C24B N2B C20B C19B 178.5(9) . . . . ?
Zn1 N2B C20B C19B -3.7(11) . . . . ?
Cd1 N2B C20B C19B 0.4(12) . . . . ?
N1B C19B C20B N2B 3.1(13) . . . . ?
C18B C19B C20B N2B -176.1(8) . . . . ?
N1B C19B C20B C21B -178.0(9) . . . . ?
C18B C19B C20B C21B 2.8(13) . . . . ?
N2B C20B C21B C22B -0.1(13) . . . . ?
C19B C20B C21B C22B -178.9(8) . . . . ?
C20B C21B C22B C23B -0.4(14) . . . . ?
C21B C22B C23B C24B 1.2(14) . . . . ?
C20B N2B C24B C23B 1.3(15) . . . . ?
Zn1 N2B C24B C23B -176.0(8) . . . . ?
Cd1 N2B C24B C23B 179.2(9) . . . . ?
C22B C23B C24B N2B -1.7(14) . . . . ?

_refine_diff_density_max         0.429
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.066




# start Validation Reply Form
_vrf_PLAT307_ZnCdCP_LTphase      
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual)        Zn1 Check 
RESPONSE: These metals represent the components in a solid solution, 
both are connected to the rest of the framework.
;
####################################################################### 
# 
# 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_NiCP_HTphase
_database_code_depnum_ccdc_archive 'CCDC 2036084'
loop_
_audit_author_name
_audit_author_address
'Lisa van Wyk'
;Stellenbosch University
South Africa
;
_audit_update_record             
;
2021-02-27 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            NiCP_HTphase
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 N2 Ni O4'
_chemical_formula_sum            'C24 H16 N2 Ni O4'
_chemical_formula_weight         455.10

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.5873(2)
_cell_length_b                   26.0253(9)
_cell_length_c                   16.9377(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.2610(10)
_cell_angle_gamma                90
_cell_volume                     3300.95(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    270(2)
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      23.32

_exptl_crystal_description       Rod
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.916
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.158
_exptl_absorpt_coefficient_mu    0.609
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2327
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      270(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   multi-scan
_diffrn_measurement_device_type  'microfocus sealed tube'
_diffrn_measurement_method       'Bruker APEX DUO CCD'
_diffrn_detector_area_resol_mean '\f and \w scans'
_diffrn_reflns_number            47798
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.448
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6499
_reflns_number_gt                4856
_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.
 
 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.
;

_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0581P)²+0.5271P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6499
_refine_ls_number_parameters     552
_refine_ls_number_restraints     1533
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.002
_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 0.26536(3) 0.88569(2) 0.05718(2) 0.04238(11) Uani 1 1 d . U . . .
O1A O 0.537(2) 0.8806(5) 0.0970(8) 0.039(2) Uani 0.522(3) 1 d D U P A 1
O2A O 0.3561(13) 0.8474(5) 0.1731(6) 0.0424(18) Uani 0.522(3) 1 d D U P A 1
O3A O 1.6848(14) 0.6845(5) 0.4897(8) 0.0445(19) Uani 0.522(3) 1 d D U P A 1
O4A O 1.4849(19) 0.6354(5) 0.5344(9) 0.0360(19) Uani 0.522(3) 1 d D U P A 1
C1A C 0.5105(13) 0.8560(3) 0.1577(6) 0.039(2) Uani 0.522(3) 1 d D U P A 1
C2A C 0.6653(9) 0.8355(2) 0.2146(4) 0.0454(16) Uani 0.522(3) 1 d D U P A 1
C3A C 0.8383(11) 0.8398(4) 0.1992(7) 0.042(2) Uani 0.522(3) 1 d D U P A 1
H3A H 0.861199 0.858287 0.154971 0.050 Uiso 0.522(3) 1 calc R U P A 1
C4A C 0.9758(15) 0.8170(3) 0.2491(5) 0.045(2) Uani 0.522(3) 1 d D U P A 1
H4A H 1.090502 0.818610 0.236451 0.054 Uiso 0.522(3) 1 calc R U P A 1
C5A C 0.9489(6) 0.7918(2) 0.3168(3) 0.0506(12) Uani 0.522(3) 1 d D U P A 1
C6A C 0.7780(5) 0.7928(2) 0.3372(3) 0.0594(13) Uani 0.522(3) 1 d D U P A 1
H6A H 0.758283 0.778451 0.385237 0.071 Uiso 0.522(3) 1 calc R U P A 1
C7A C 0.6377(5) 0.8150(2) 0.2866(3) 0.0572(12) Uani 0.522(3) 1 d D U P A 1
H7A H 0.524647 0.816087 0.301117 0.069 Uiso 0.522(3) 1 calc R U P A 1
C8A C 1.0969(6) 0.7639(2) 0.3682(3) 0.0499(12) Uani 0.522(3) 1 d D U P A 1
C9A C 1.2735(5) 0.78008(18) 0.3725(3) 0.0602(13) Uani 0.522(3) 1 d D U P A 1
H9A H 1.298093 0.810715 0.348179 0.072 Uiso 0.522(3) 1 calc R U P A 1
C10A C 1.4114(5) 0.75123(18) 0.4123(3) 0.0571(13) Uani 0.522(3) 1 d D U P A 1
H10A H 1.528568 0.761893 0.412864 0.069 Uiso 0.522(3) 1 calc R U P A 1
C11A C 1.3783(9) 0.7065(2) 0.4516(4) 0.0392(13) Uani 0.522(3) 1 d D U P A 1
C12A C 1.1999(13) 0.6916(8) 0.4494(11) 0.048(3) Uani 0.522(3) 1 d D U P A 1
H12A H 1.174515 0.662324 0.476904 0.058 Uiso 0.522(3) 1 calc R U P A 1
C13A C 1.0618(17) 0.7195(8) 0.4073(12) 0.055(3) Uani 0.522(3) 1 d D U P A 1
H13A H 0.944579 0.708437 0.405280 0.066 Uiso 0.522(3) 1 calc R U P A 1
C14A C 1.5243(13) 0.6734(4) 0.4938(7) 0.037(2) Uani 0.522(3) 1 d D U P A 1
N1A N 0.251(2) 0.9539(3) 0.1179(5) 0.0462(16) Uani 0.680(19) 1 d D U P A 3
N2A N 0.2675(18) 0.9369(3) -0.0331(5) 0.0440(14) Uani 0.680(19) 1 d D U P A 3
C15A C 0.2407(18) 0.9591(4) 0.1957(5) 0.0649(18) Uani 0.680(19) 1 d D U P A 3
H15A H 0.250843 0.929858 0.227735 0.078 Uiso 0.680(19) 1 calc R U P A 3
C16A C 0.2155(18) 1.0060(4) 0.2305(6) 0.088(2) Uani 0.680(19) 1 d D U P A 3
H16A H 0.209573 1.008677 0.284792 0.105 Uiso 0.680(19) 1 calc R U P A 3
C17A C 0.1996(13) 1.0484(4) 0.1817(7) 0.086(2) Uani 0.680(19) 1 d D U P A 3
H17A H 0.179726 1.080359 0.203269 0.103 Uiso 0.680(19) 1 calc R U P A 3
C18A C 0.2121(13) 1.0451(3) 0.1026(6) 0.065(2) Uani 0.680(19) 1 d D U P A 3
H18A H 0.206152 1.074166 0.070484 0.078 Uiso 0.680(19) 1 calc R U P A 3
C19A C 0.2342(17) 0.9962(3) 0.0717(6) 0.0494(16) Uani 0.680(19) 1 d D U P A 3
C20A C 0.2499(14) 0.9868(3) -0.0128(6) 0.0437(15) Uani 0.680(19) 1 d D U P A 3
C21A C 0.2518(13) 1.0253(3) -0.0689(6) 0.0626(17) Uani 0.680(19) 1 d D U P A 3
H21A H 0.236585 1.059453 -0.055383 0.075 Uiso 0.680(19) 1 calc R U P A 3
C22A C 0.2766(11) 1.0123(4) -0.1448(6) 0.072(2) Uani 0.680(19) 1 d D U P A 3
H22A H 0.281442 1.038077 -0.182402 0.086 Uiso 0.680(19) 1 calc R U P A 3
C23A C 0.2943(13) 0.9619(4) -0.1662(5) 0.070(2) Uani 0.680(19) 1 d D U P A 3
H23A H 0.308554 0.952703 -0.217876 0.084 Uiso 0.680(19) 1 calc R U P A 3
C24A C 0.2899(17) 0.9255(3) -0.1068(5) 0.0583(17) Uani 0.680(19) 1 d D U P A 3
H24A H 0.303479 0.891140 -0.119528 0.070 Uiso 0.680(19) 1 calc R U P A 3
O1B O 0.533(3) 0.8695(5) 0.0864(8) 0.036(2) Uani 0.478(3) 1 d D U P A 2
O2B O 0.3404(14) 0.8380(6) 0.1543(7) 0.0423(18) Uani 0.478(3) 1 d D U P A 2
O3B O 1.6957(15) 0.6742(5) 0.4739(9) 0.042(2) Uani 0.478(3) 1 d D U P A 2
O4B O 1.510(2) 0.6268(5) 0.5272(10) 0.0330(18) Uani 0.478(3) 1 d D U P A 2
C1B C 0.5010(14) 0.8427(4) 0.1450(7) 0.0325(18) Uani 0.478(3) 1 d D U P A 2
C2B C 0.6533(10) 0.8166(2) 0.1966(4) 0.0416(16) Uani 0.478(3) 1 d D U P A 2
C3B C 0.8261(13) 0.8269(4) 0.1878(7) 0.036(2) Uani 0.478(3) 1 d D U P A 2
H3B H 0.847440 0.850751 0.149484 0.043 Uiso 0.478(3) 1 calc R U P A 2
C4B C 0.9700(15) 0.8030(4) 0.2340(6) 0.040(2) Uani 0.478(3) 1 d D U P A 2
H4B H 1.085588 0.812021 0.227774 0.049 Uiso 0.478(3) 1 calc R U P A 2
C5B C 0.9434(6) 0.7661(2) 0.2891(3) 0.0464(12) Uani 0.478(3) 1 d D U P A 2
C6B C 0.7679(5) 0.7529(2) 0.2937(3) 0.0551(13) Uani 0.478(3) 1 d D U P A 2
H6B H 0.745120 0.726606 0.327803 0.066 Uiso 0.478(3) 1 calc R U P A 2
C7B C 0.6259(5) 0.7785(2) 0.2482(3) 0.0529(13) Uani 0.478(3) 1 d D U P A 2
H7B H 0.509648 0.769388 0.253099 0.063 Uiso 0.478(3) 1 calc R U P A 2
C8B C 1.0942(6) 0.7390(2) 0.3386(3) 0.0444(12) Uani 0.478(3) 1 d D U P A 2
C9B C 1.2608(5) 0.7357(2) 0.3138(3) 0.0549(14) Uani 0.478(3) 1 d D U P A 2
H9B H 1.276524 0.749742 0.264955 0.066 Uiso 0.478(3) 1 calc R U P A 2
C10B C 1.4034(5) 0.71158(18) 0.3614(3) 0.0504(12) Uani 0.478(3) 1 d D U P A 2
H10B H 1.514682 0.710955 0.345141 0.061 Uiso 0.478(3) 1 calc R U P A 2
C11B C 1.3817(10) 0.6887(2) 0.4322(4) 0.0385(15) Uani 0.478(3) 1 d D U P A 2
C12B C 1.2170(14) 0.6909(8) 0.4581(12) 0.046(3) Uani 0.478(3) 1 d D U P A 2
H12B H 1.201160 0.675294 0.505786 0.055 Uiso 0.478(3) 1 calc R U P A 2
C13B C 1.0763(18) 0.7168(8) 0.4120(12) 0.046(3) Uani 0.478(3) 1 d D U P A 2
H13B H 0.967712 0.719364 0.430472 0.056 Uiso 0.478(3) 1 calc R U P A 2
C14B C 1.5389(14) 0.6627(4) 0.4810(7) 0.036(2) Uani 0.478(3) 1 d D U P A 2
N1B N 0.238(5) 0.9559(8) 0.0994(11) 0.050(3) Uani 0.320(19) 1 d D U P A 4
N2B N 0.278(4) 0.9274(7) -0.0456(11) 0.048(3) Uani 0.320(19) 1 d D U P A 4
C15B C 0.220(4) 0.9663(7) 0.1748(11) 0.061(3) Uani 0.320(19) 1 d D U P A 4
H15B H 0.214600 0.938875 0.209542 0.074 Uiso 0.320(19) 1 calc R U P A 4
C16B C 0.210(3) 1.0164(7) 0.2047(11) 0.071(4) Uani 0.320(19) 1 d D U P A 4
H16B H 0.200966 1.023345 0.257722 0.085 Uiso 0.320(19) 1 calc R U P A 4
C17B C 0.214(3) 1.0538(6) 0.1489(13) 0.072(4) Uani 0.320(19) 1 d D U P A 4
H17B H 0.209688 1.087805 0.165237 0.086 Uiso 0.320(19) 1 calc R U P A 4
C18B C 0.224(3) 1.0447(6) 0.0712(12) 0.064(3) Uani 0.320(19) 1 d D U P A 4
H18B H 0.215057 1.071346 0.034184 0.077 Uiso 0.320(19) 1 calc R U P A 4
C19B C 0.249(4) 0.9944(6) 0.0486(11) 0.044(3) Uani 0.320(19) 1 d D U P A 4
C20B C 0.267(3) 0.9782(7) -0.0327(10) 0.043(3) Uani 0.320(19) 1 d D U P A 4
C21B C 0.275(3) 1.0148(7) -0.0933(11) 0.061(4) Uani 0.320(19) 1 d D U P A 4
H21B H 0.271964 1.050026 -0.084443 0.073 Uiso 0.320(19) 1 calc R U P A 4
C22B C 0.286(3) 0.9937(8) -0.1667(11) 0.075(4) Uani 0.320(19) 1 d D U P A 4
H22B H 0.285833 1.016210 -0.209324 0.090 Uiso 0.320(19) 1 calc R U P A 4
C23B C 0.297(3) 0.9422(8) -0.1822(11) 0.078(4) Uani 0.320(19) 1 d D U P A 4
H23B H 0.309893 0.929879 -0.232473 0.093 Uiso 0.320(19) 1 calc R U P A 4
C24B C 0.287(4) 0.9096(7) -0.1183(10) 0.057(3) Uani 0.320(19) 1 d D U P A 4
H24B H 0.286238 0.874301 -0.126688 0.068 Uiso 0.320(19) 1 calc R U P A 4


_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 O4B 1.948(15) 4_475 ?
Ni1 N1B 1.99(2) . ?
Ni1 N2A 2.031(8) . ?
Ni1 O1B 2.06(2) . ?
Ni1 N1A 2.063(8) . ?
Ni1 O1A 2.064(18) . ?
Ni1 O2B 2.066(15) . ?
Ni1 N2B 2.066(19) . ?
Ni1 O3B 2.111(16) 4_475 ?
Ni1 O4A 2.171(13) 4_475 ?
Ni1 O3A 2.190(15) 4_475 ?
Ni1 O2A 2.210(12) . ?
O1A C1A 1.254(9) . ?
O2A C1A 1.260(9) . ?
O3A C14A 1.264(9) . ?
O4A C14A 1.268(9) . ?
C1A C2A 1.493(8) . ?
C2A C7A 1.378(7) . ?
C2A C3A 1.383(9) . ?
C3A C4A 1.368(9) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.365(9) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.395(6) . ?
C5A C8A 1.493(6) . ?
C6A C7A 1.380(5) . ?
C6A H6A 0.9300 . ?
C7A H7A 0.9300 . ?
C8A C13A 1.380(13) . ?
C8A C9A 1.395(6) . ?
C9A C10A 1.373(5) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.383(7) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.403(10) . ?
C11A C14A 1.492(8) . ?
C12A C13A 1.376(10) . ?
C12A H12A 0.9300 . ?
C13A H13A 0.9300 . ?
N1A C15A 1.340(6) . ?
N1A C19A 1.345(7) . ?
N2A C24A 1.320(6) . ?
N2A C20A 1.356(6) . ?
C15A C16A 1.381(7) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.374(7) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.360(7) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.396(7) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.474(6) . ?
C20A C21A 1.383(6) . ?
C21A C22A 1.371(7) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.373(7) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.387(7) . ?
C23A H23A 0.9300 . ?
C24A H24A 0.9300 . ?
O1B C1B 1.270(10) . ?
O2B C1B 1.259(9) . ?
O3B C14B 1.252(10) . ?
O4B C14B 1.260(9) . ?
C1B C2B 1.495(9) . ?
C2B C7B 1.359(7) . ?
C2B C3B 1.370(9) . ?
C3B C4B 1.384(9) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.378(9) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.389(6) . ?
C5B C8B 1.484(6) . ?
C6B C7B 1.390(6) . ?
C6B H6B 0.9300 . ?
C7B H7B 0.9300 . ?
C8B C13B 1.396(12) . ?
C8B C9B 1.398(6) . ?
C9B C10B 1.390(5) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.371(7) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.390(12) . ?
C11B C14B 1.499(9) . ?
C12B C13B 1.390(10) . ?
C12B H12B 0.9300 . ?
C13B H13B 0.9300 . ?
N1B C15B 1.332(13) . ?
N1B C19B 1.334(13) . ?
N2B C24B 1.328(12) . ?
N2B C20B 1.345(13) . ?
C15B C16B 1.406(13) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.361(13) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.350(13) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.386(13) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.467(11) . ?
C20B C21B 1.407(13) . ?
C21B C22B 1.374(13) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.371(13) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.386(13) . ?
C23B H23B 0.9300 . ?
C24B H24B 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
O4B Ni1 O1B 158.5(5) 4_475 . ?
N2A Ni1 N1A 79.5(3) . . ?
O4B Ni1 O2B 104.0(6) 4_475 . ?
O1B Ni1 O2B 63.3(4) . . ?
N1B Ni1 N2B 80.9(6) . . ?
O1A Ni1 O3B 107.5(5) . 4_475 ?
O1A Ni1 O4A 159.9(5) . 4_475 ?
O1A Ni1 O3A 107.3(5) . 4_475 ?
O4A Ni1 O3A 60.9(3) 4_475 4_475 ?
O1A Ni1 O2A 61.9(3) . . ?
O4A Ni1 O2A 101.6(5) 4_475 . ?
O3A Ni1 O2A 96.3(4) 4_475 . ?
C1A O1A Ni1 91.2(9) . . ?
C1A O2A Ni1 84.5(7) . . ?
C14A O3A Ni1 88.3(8) . 4_776 ?
C14A O4A Ni1 89.1(7) . 4_776 ?
O1A C1A O2A 122.3(11) . . ?
O1A C1A C2A 120.0(10) . . ?
O2A C1A C2A 117.6(9) . . ?
C7A C2A C3A 118.8(7) . . ?
C7A C2A C1A 119.6(7) . . ?
C3A C2A C1A 121.4(7) . . ?
C4A C3A C2A 120.1(9) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C5A C4A C3A 121.7(9) . . ?
C5A C4A H4A 119.2 . . ?
C3A C4A H4A 119.2 . . ?
C4A C5A C6A 118.0(6) . . ?
C4A C5A C8A 121.5(6) . . ?
C6A C5A C8A 120.5(4) . . ?
C7A C6A C5A 120.6(4) . . ?
C7A C6A H6A 119.7 . . ?
C5A C6A H6A 119.7 . . ?
C2A C7A C6A 119.9(4) . . ?
C2A C7A H7A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C13A C8A C9A 119.1(6) . . ?
C13A C8A C5A 120.1(7) . . ?
C9A C8A C5A 120.7(4) . . ?
C10A C9A C8A 120.7(4) . . ?
C10A C9A H9A 119.7 . . ?
C8A C9A H9A 119.7 . . ?
C9A C10A C11A 120.9(4) . . ?
C9A C10A H10A 119.6 . . ?
C11A C10A H10A 119.6 . . ?
C10A C11A C12A 117.9(7) . . ?
C10A C11A C14A 122.6(6) . . ?
C12A C11A C14A 119.5(8) . . ?
C13A C12A C11A 121.3(12) . . ?
C13A C12A H12A 119.3 . . ?
C11A C12A H12A 119.3 . . ?
C12A C13A C8A 120.0(12) . . ?
C12A C13A H13A 120.0 . . ?
C8A C13A H13A 120.0 . . ?
O3A C14A O4A 121.5(10) . . ?
O3A C14A C11A 119.3(10) . . ?
O4A C14A C11A 119.3(9) . . ?
O3A C14A Ni1 61.3(7) . 4_776 ?
O4A C14A Ni1 60.4(7) . 4_776 ?
C11A C14A Ni1 176.5(7) . 4_776 ?
C15A N1A C19A 118.4(6) . . ?
C15A N1A Ni1 126.4(5) . . ?
C19A N1A Ni1 114.9(4) . . ?
C24A N2A C20A 119.3(6) . . ?
C24A N2A Ni1 125.6(5) . . ?
C20A N2A Ni1 115.1(4) . . ?
N1A C15A C16A 122.9(6) . . ?
N1A C15A H15A 118.6 . . ?
C16A C15A H15A 118.6 . . ?
C17A C16A C15A 117.3(6) . . ?
C17A C16A H16A 121.4 . . ?
C15A C16A H16A 121.4 . . ?
C18A C17A C16A 121.8(6) . . ?
C18A C17A H17A 119.1 . . ?
C16A C17A H17A 119.1 . . ?
C17A C18A C19A 117.4(6) . . ?
C17A C18A H18A 121.3 . . ?
C19A C18A H18A 121.3 . . ?
N1A C19A C18A 122.2(5) . . ?
N1A C19A C20A 114.5(5) . . ?
C18A C19A C20A 123.3(6) . . ?
N2A C20A C21A 120.4(6) . . ?
N2A C20A C19A 115.6(5) . . ?
C21A C20A C19A 124.0(5) . . ?
C22A C21A C20A 119.0(6) . . ?
C22A C21A H21A 120.5 . . ?
C20A C21A H21A 120.5 . . ?
C21A C22A C23A 121.2(6) . . ?
C21A C22A H22A 119.4 . . ?
C23A C22A H22A 119.4 . . ?
C22A C23A C24A 116.4(5) . . ?
C22A C23A H23A 121.8 . . ?
C24A C23A H23A 121.8 . . ?
N2A C24A C23A 123.7(6) . . ?
N2A C24A H24A 118.2 . . ?
C23A C24A H24A 118.2 . . ?
C1B O1B Ni1 89.5(10) . . ?
C1B O2B Ni1 89.5(8) . . ?
O2B C1B O1B 117.6(12) . . ?
O2B C1B C2B 123.8(10) . . ?
O1B C1B C2B 118.5(11) . . ?
C7B C2B C3B 117.5(7) . . ?
C7B C2B C1B 121.5(7) . . ?
C3B C2B C1B 120.7(8) . . ?
C2B C3B C4B 122.1(9) . . ?
C2B C3B H3B 118.9 . . ?
C4B C3B H3B 118.9 . . ?
C5B C4B C3B 120.6(9) . . ?
C5B C4B H4B 119.7 . . ?
C3B C4B H4B 119.7 . . ?
C4B C5B C6B 117.1(6) . . ?
C4B C5B C8B 122.1(6) . . ?
C6B C5B C8B 120.7(4) . . ?
C5B C6B C7B 121.0(4) . . ?
C5B C6B H6B 119.5 . . ?
C7B C6B H6B 119.5 . . ?
C2B C7B C6B 121.4(5) . . ?
C2B C7B H7B 119.3 . . ?
C6B C7B H7B 119.3 . . ?
C13B C8B C9B 117.7(6) . . ?
C13B C8B C5B 121.5(7) . . ?
C9B C8B C5B 120.8(4) . . ?
C10B C9B C8B 120.7(4) . . ?
C10B C9B H9B 119.7 . . ?
C8B C9B H9B 119.7 . . ?
C11B C10B C9B 120.8(4) . . ?
C11B C10B H10B 119.6 . . ?
C9B C10B H10B 119.6 . . ?
C10B C11B C12B 119.9(7) . . ?
C10B C11B C14B 118.8(7) . . ?
C12B C11B C14B 121.3(8) . . ?
C13B C12B C11B 119.4(12) . . ?
C13B C12B H12B 120.3 . . ?
C11B C12B H12B 120.3 . . ?
C12B C13B C8B 121.6(12) . . ?
C12B C13B H13B 119.2 . . ?
C8B C13B H13B 119.2 . . ?
O3B C14B O4B 119.9(11) . . ?
O3B C14B C11B 121.6(10) . . ?
O4B C14B C11B 118.5(10) . . ?
C15B N1B C19B 119.5(14) . . ?
C15B N1B Ni1 124.4(12) . . ?
C19B N1B Ni1 115.9(11) . . ?
C24B N2B C20B 120.4(13) . . ?
C24B N2B Ni1 128.0(12) . . ?
C20B N2B Ni1 111.6(9) . . ?
N1B C15B C16B 123.6(14) . . ?
N1B C15B H15B 118.2 . . ?
C16B C15B H15B 118.2 . . ?
C17B C16B C15B 113.9(12) . . ?
C17B C16B H16B 123.1 . . ?
C15B C16B H16B 123.1 . . ?
C18B C17B C16B 124.2(13) . . ?
C18B C17B H17B 117.9 . . ?
C16B C17B H17B 117.9 . . ?
C17B C18B C19B 117.8(13) . . ?
C17B C18B H18B 121.1 . . ?
C19B C18B H18B 121.1 . . ?
N1B C19B C18B 120.3(12) . . ?
N1B C19B C20B 114.6(11) . . ?
C18B C19B C20B 124.7(11) . . ?
N2B C20B C21B 122.4(11) . . ?
N2B C20B C19B 116.9(11) . . ?
C21B C20B C19B 120.7(12) . . ?
C22B C21B C20B 113.9(11) . . ?
C22B C21B H21B 123.0 . . ?
C20B C21B H21B 123.0 . . ?
C23B C22B C21B 125.3(12) . . ?
C23B C22B H22B 117.3 . . ?
C21B C22B H22B 117.3 . . ?
C22B C23B C24B 115.8(12) . . ?
C22B C23B H23B 122.1 . . ?
C24B C23B H23B 122.1 . . ?
N2B C24B C23B 121.9(13) . . ?
N2B C24B H24B 119.0 . . ?
C23B C24B H24B 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1A C1A O2A -4.0(11) . . . . ?
Ni1 O1A C1A C2A 175.7(7) . . . . ?
Ni1 O2A C1A O1A 3.7(11) . . . . ?
Ni1 O2A C1A C2A -176.0(7) . . . . ?
O1A C1A C2A C7A 170.8(9) . . . . ?
O2A C1A C2A C7A -9.5(11) . . . . ?
O1A C1A C2A C3A -4.6(13) . . . . ?
O2A C1A C2A C3A 175.1(9) . . . . ?
C7A C2A C3A C4A 9.9(12) . . . . ?
C1A C2A C3A C4A -174.6(8) . . . . ?
C2A C3A C4A C5A -3.4(14) . . . . ?
C3A C4A C5A C6A -4.2(12) . . . . ?
C3A C4A C5A C8A 175.8(7) . . . . ?
C4A C5A C6A C7A 5.3(9) . . . . ?
C8A C5A C6A C7A -174.7(5) . . . . ?
C3A C2A C7A C6A -8.8(9) . . . . ?
C1A C2A C7A C6A 175.6(6) . . . . ?
C5A C6A C7A C2A 1.2(9) . . . . ?
C4A C5A C8A C13A -145.9(14) . . . . ?
C6A C5A C8A C13A 34.1(15) . . . . ?
C4A C5A C8A C9A 29.4(9) . . . . ?
C6A C5A C8A C9A -150.6(5) . . . . ?
C13A C8A C9A C10A 2.7(15) . . . . ?
C5A C8A C9A C10A -172.6(5) . . . . ?
C8A C9A C10A C11A -2.5(8) . . . . ?
C9A C10A C11A C12A 0.1(13) . . . . ?
C9A C10A C11A C14A 178.4(6) . . . . ?
C10A C11A C12A C13A 2(3) . . . . ?
C14A C11A C12A C13A -176.2(18) . . . . ?
C11A C12A C13A C8A -2(3) . . . . ?
C9A C8A C13A C12A 0(3) . . . . ?
C5A C8A C13A C12A 174.8(17) . . . . ?
Ni1 O3A C14A O4A 5.5(12) 4_776 . . . ?
Ni1 O3A C14A C11A -176.0(8) 4_776 . . . ?
Ni1 O4A C14A O3A -5.6(13) 4_776 . . . ?
Ni1 O4A C14A C11A 176.0(8) 4_776 . . . ?
C10A C11A C14A O3A -4.5(12) . . . . ?
C12A C11A C14A O3A 173.8(13) . . . . ?
C10A C11A C14A O4A 174.0(10) . . . . ?
C12A C11A C14A O4A -7.7(17) . . . . ?
C19A N1A C15A C16A -0.9(19) . . . . ?
Ni1 N1A C15A C16A -174.0(11) . . . . ?
N1A C15A C16A C17A 0.5(18) . . . . ?
C15A C16A C17A C18A -1.5(17) . . . . ?
C16A C17A C18A C19A 2.7(15) . . . . ?
C15A N1A C19A C18A 2.2(19) . . . . ?
Ni1 N1A C19A C18A 176.1(9) . . . . ?
C15A N1A C19A C20A 179.2(12) . . . . ?
Ni1 N1A C19A C20A -6.8(15) . . . . ?
C17A C18A C19A N1A -3.1(17) . . . . ?
C17A C18A C19A C20A -179.9(10) . . . . ?
C24A N2A C20A C21A 1.3(17) . . . . ?
Ni1 N2A C20A C21A 179.1(8) . . . . ?
C24A N2A C20A C19A -177.2(12) . . . . ?
Ni1 N2A C20A C19A 0.7(13) . . . . ?
N1A C19A C20A N2A 4.1(15) . . . . ?
C18A C19A C20A N2A -178.9(11) . . . . ?
N1A C19A C20A C21A -174.3(11) . . . . ?
C18A C19A C20A C21A 2.8(17) . . . . ?
N2A C20A C21A C22A -1.7(15) . . . . ?
C19A C20A C21A C22A 176.6(10) . . . . ?
C20A C21A C22A C23A 1.8(14) . . . . ?
C21A C22A C23A C24A -1.4(14) . . . . ?
C20A N2A C24A C23A -0.9(19) . . . . ?
Ni1 N2A C24A C23A -178.5(9) . . . . ?
C22A C23A C24A N2A 1.0(16) . . . . ?
Ni1 O2B C1B O1B -2.1(11) . . . . ?
Ni1 O2B C1B C2B -179.1(8) . . . . ?
Ni1 O1B C1B O2B 2.2(11) . . . . ?
Ni1 O1B C1B C2B 179.3(7) . . . . ?
O2B C1B C2B C7B 12.2(13) . . . . ?
O1B C1B C2B C7B -164.8(9) . . . . ?
O2B C1B C2B C3B -174.1(10) . . . . ?
O1B C1B C2B C3B 8.9(14) . . . . ?
C7B C2B C3B C4B -5.4(14) . . . . ?
C1B C2B C3B C4B -179.4(9) . . . . ?
C2B C3B C4B C5B 2.5(16) . . . . ?
C3B C4B C5B C6B 2.3(12) . . . . ?
C3B C4B C5B C8B 178.8(8) . . . . ?
C4B C5B C6B C7B -4.1(9) . . . . ?
C8B C5B C6B C7B 179.3(5) . . . . ?
C3B C2B C7B C6B 3.6(10) . . . . ?
C1B C2B C7B C6B 177.4(6) . . . . ?
C5B C6B C7B C2B 1.2(9) . . . . ?
C4B C5B C8B C13B 156.0(14) . . . . ?
C6B C5B C8B C13B -27.6(15) . . . . ?
C4B C5B C8B C9B -22.7(10) . . . . ?
C6B C5B C8B C9B 153.7(5) . . . . ?
C13B C8B C9B C10B -0.7(14) . . . . ?
C5B C8B C9B C10B 178.1(5) . . . . ?
C8B C9B C10B C11B 2.7(8) . . . . ?
C9B C10B C11B C12B -2.0(15) . . . . ?
C9B C10B C11B C14B 179.3(7) . . . . ?
C10B C11B C12B C13B -1(3) . . . . ?
C14B C11B C12B C13B 178.1(18) . . . . ?
C11B C12B C13B C8B 2(4) . . . . ?
C9B C8B C13B C12B -2(3) . . . . ?
C5B C8B C13B C12B 179.4(18) . . . . ?
Ni1 O3B C14B O4B 0.0(13) 4_776 . . . ?
Ni1 O3B C14B C11B -176.6(9) 4_776 . . . ?
Ni1 O4B C14B O3B 0.0(14) 4_776 . . . ?
Ni1 O4B C14B C11B 176.7(8) 4_776 . . . ?
C10B C11B C14B O3B 22.7(13) . . . . ?
C12B C11B C14B O3B -156.0(15) . . . . ?
C10B C11B C14B O4B -154.0(11) . . . . ?
C12B C11B C14B O4B 27.4(19) . . . . ?
C19B N1B C15B C16B 1(4) . . . . ?
Ni1 N1B C15B C16B 177(2) . . . . ?
N1B C15B C16B C17B 2(4) . . . . ?
C15B C16B C17B C18B 1(3) . . . . ?
C16B C17B C18B C19B -6(4) . . . . ?
C15B N1B C19B C18B -7(4) . . . . ?
Ni1 N1B C19B C18B 177(2) . . . . ?
C15B N1B C19B C20B -180(3) . . . . ?
Ni1 N1B C19B C20B 5(3) . . . . ?
C17B C18B C19B N1B 9(4) . . . . ?
C17B C18B C19B C20B -179(2) . . . . ?
C24B N2B C20B C21B -4(4) . . . . ?
Ni1 N2B C20B C21B 179.4(18) . . . . ?
C24B N2B C20B C19B 177(3) . . . . ?
Ni1 N2B C20B C19B 0(3) . . . . ?
N1B C19B C20B N2B -3(4) . . . . ?
C18B C19B C20B N2B -175(3) . . . . ?
N1B C19B C20B C21B 178(2) . . . . ?
C18B C19B C20B C21B 5(4) . . . . ?
N2B C20B C21B C22B 3(3) . . . . ?
C19B C20B C21B C22B -178(2) . . . . ?
C20B C21B C22B C23B -3(3) . . . . ?
C21B C22B C23B C24B 3(4) . . . . ?
C20B N2B C24B C23B 4(4) . . . . ?
Ni1 N2B C24B C23B -179(2) . . . . ?
C22B C23B C24B N2B -4(4) . . . . ?

_refine_diff_density_max         0.211
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.045




_exptl_crystal_recrystallization_method Solvothermal
####################################################################### 
# 
# 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_ZnCoCP_HTphase
_database_code_depnum_ccdc_archive 'CCDC 2036086'
loop_
_audit_author_name
_audit_author_address
'Lisa van Wyk'
;Stellenbosch University
South Africa
;
_audit_update_record             
;
2021-02-27 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ZnCoCP_HTphase
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 Co0.08 N2 O4 Zn0.92'
_chemical_formula_sum            'C24 H16 Co0.08 N2 O4 Zn0.92'
_chemical_formula_weight         461.24

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'
Co Co 0.3494 0.9721 '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'

_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'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.716(2)
_cell_length_b                   25.819(6)
_cell_length_c                   17.144(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.260(8)
_cell_angle_gamma                90
_cell_volume                     3370.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    270(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      24.85

_exptl_crystal_description       Rod
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.909
_exptl_crystal_F_000             943
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    0.732
_shelx_estimated_absorpt_T_min   0.582
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2021
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_process_details   'SADABS, 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      270(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            69300
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.439
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6175
_reflns_number_gt                3931
_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.
 
 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.
;

_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1501P)²+1.1118P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6175
_refine_ls_number_parameters     561
_refine_ls_number_restraints     1590
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.2365
_refine_ls_wR_factor_gt          0.1936
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      0.948
_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
Zn1 Zn 0.2708(2) 0.88624(6) 0.05964(10) 0.0621(5) Uani 0.92 1 d . U P . .
Co1 Co 0.269(3) 0.8936(9) 0.0464(15) 0.051(3) Uani 0.08 1 d . U P . .
O1A O 0.514(3) 0.8699(12) 0.1005(12) 0.071(4) Uani 0.524(5) 1 d D U P A 1
O2A O 0.3581(15) 0.8559(4) 0.1897(7) 0.073(3) Uani 0.524(5) 1 d D U P A 1
O3A O 1.6899(17) 0.6894(5) 0.4819(10) 0.069(3) Uani 0.524(5) 1 d D U P A 1
O4A O 1.507(3) 0.6444(6) 0.5416(11) 0.056(3) Uani 0.524(5) 1 d D U P A 1
C1A C 0.5025(16) 0.8542(7) 0.1676(9) 0.065(3) Uani 0.524(5) 1 d D U P A 1
C2A C 0.6643(14) 0.8364(4) 0.2221(6) 0.066(3) Uani 0.524(5) 1 d D U P A 1
C3A C 0.8272(17) 0.8364(9) 0.2013(12) 0.061(4) Uani 0.524(5) 1 d D U P A 1
H3A H 0.841879 0.850698 0.153026 0.073 Uiso 0.524(5) 1 calc R U P A 1
C4A C 0.9710(19) 0.8158(7) 0.2493(9) 0.065(4) Uani 0.524(5) 1 d D U P A 1
H4A H 1.080475 0.817160 0.233279 0.078 Uiso 0.524(5) 1 calc R U P A 1
C5A C 0.9557(10) 0.7933(4) 0.3207(6) 0.068(2) Uani 0.524(5) 1 d D U P A 1
C6A C 0.7932(10) 0.7973(4) 0.3470(6) 0.079(3) Uani 0.524(5) 1 d D U P A 1
H6A H 0.780219 0.785515 0.396989 0.094 Uiso 0.524(5) 1 calc R U P A 1
C7A C 0.6520(10) 0.8190(4) 0.2975(6) 0.080(3) Uani 0.524(5) 1 d D U P A 1
H7A H 0.545059 0.821911 0.315526 0.096 Uiso 0.524(5) 1 calc R U P A 1
C8A C 1.1060(10) 0.7663(4) 0.3708(6) 0.069(2) Uani 0.524(5) 1 d D U P A 1
C9A C 1.2800(11) 0.7824(4) 0.3705(7) 0.086(3) Uani 0.524(5) 1 d D U P A 1
H9A H 1.301793 0.812705 0.344304 0.104 Uiso 0.524(5) 1 calc R U P A 1
C10A C 1.4194(10) 0.7534(4) 0.4090(6) 0.080(3) Uani 0.524(5) 1 d D U P A 1
H10A H 1.534303 0.762760 0.405566 0.096 Uiso 0.524(5) 1 calc R U P A 1
C11A C 1.3864(15) 0.7100(4) 0.4530(7) 0.063(3) Uani 0.524(5) 1 d D U P A 1
C12A C 1.2151(18) 0.6994(11) 0.4614(15) 0.063(4) Uani 0.524(5) 1 d D U P A 1
H12A H 1.192945 0.673827 0.496732 0.075 Uiso 0.524(5) 1 calc R U P A 1
C13A C 1.076(2) 0.7257(10) 0.4185(13) 0.063(4) Uani 0.524(5) 1 d D U P A 1
H13A H 0.961605 0.715837 0.421963 0.076 Uiso 0.524(5) 1 calc R U P A 1
C14A C 1.5378(18) 0.6791(5) 0.4925(9) 0.058(3) Uani 0.524(5) 1 d D U P A 1
N1A N 0.229(3) 0.9575(4) 0.1144(7) 0.070(2) Uani 0.654(16) 1 d D U P A 3
N2A N 0.292(2) 0.9406(4) -0.0311(7) 0.067(2) Uani 0.654(16) 1 d D U P A 3
C15A C 0.201(3) 0.9636(5) 0.1897(8) 0.090(3) Uani 0.654(16) 1 d D U P A 3
H15A H 0.207097 0.934749 0.222476 0.108 Uiso 0.654(16) 1 calc R U P A 3
C16A C 0.162(2) 1.0114(5) 0.2197(9) 0.101(3) Uani 0.654(16) 1 d D U P A 3
H16A H 0.142958 1.015181 0.271521 0.121 Uiso 0.654(16) 1 calc R U P A 3
C17A C 0.1548(18) 1.0534(5) 0.1683(9) 0.101(3) Uani 0.654(16) 1 d D U P A 3
H17A H 0.126167 1.085843 0.186196 0.122 Uiso 0.654(16) 1 calc R U P A 3
C18A C 0.1877(17) 1.0489(4) 0.0926(9) 0.085(3) Uani 0.654(16) 1 d D U P A 3
H18A H 0.186710 1.077597 0.059672 0.102 Uiso 0.654(16) 1 calc R U P A 3
C19A C 0.2231(19) 0.9991(4) 0.0671(7) 0.069(2) Uani 0.654(16) 1 d D U P A 3
C20A C 0.2584(15) 0.9898(4) -0.0137(7) 0.062(2) Uani 0.654(16) 1 d D U P A 3
C21A C 0.2631(15) 1.0287(4) -0.0707(8) 0.079(3) Uani 0.654(16) 1 d D U P A 3
H21A H 0.239568 1.062848 -0.058921 0.094 Uiso 0.654(16) 1 calc R U P A 3
C22A C 0.3016(17) 1.0165(5) -0.1424(8) 0.089(3) Uani 0.654(16) 1 d D U P A 3
H22A H 0.305585 1.042586 -0.179579 0.106 Uiso 0.654(16) 1 calc R U P A 3
C23A C 0.3354(17) 0.9654(5) -0.1617(7) 0.089(3) Uani 0.654(16) 1 d D U P A 3
H23A H 0.360519 0.956058 -0.211039 0.107 Uiso 0.654(16) 1 calc R U P A 3
C24A C 0.3288(19) 0.9292(5) -0.1011(7) 0.079(3) Uani 0.654(16) 1 d D U P A 3
H24A H 0.351773 0.894681 -0.111350 0.095 Uiso 0.654(16) 1 calc R U P A 3
O1B O 0.539(3) 0.8678(11) 0.0910(11) 0.052(3) Uani 0.476(5) 1 d D U P A 2
O2B O 0.3602(17) 0.8374(5) 0.1669(8) 0.074(3) Uani 0.476(5) 1 d D U P A 2
O3B O 1.6982(19) 0.6730(5) 0.4651(11) 0.063(3) Uani 0.476(5) 1 d D U P A 2
O4B O 1.521(3) 0.6324(6) 0.5324(12) 0.051(3) Uani 0.476(5) 1 d D U P A 2
C1B C 0.5106(18) 0.8440(8) 0.1507(9) 0.064(3) Uani 0.476(5) 1 d D U P A 2
C2B C 0.6648(16) 0.8169(5) 0.1994(7) 0.068(3) Uani 0.476(5) 1 d D U P A 2
C3B C 0.8335(19) 0.8275(11) 0.1900(14) 0.065(4) Uani 0.476(5) 1 d D U P A 2
H3B H 0.853510 0.851167 0.151508 0.078 Uiso 0.476(5) 1 calc R U P A 2
C4B C 0.975(2) 0.8042(8) 0.2358(11) 0.067(4) Uani 0.476(5) 1 d D U P A 2
H4B H 1.087914 0.813681 0.229808 0.081 Uiso 0.476(5) 1 calc R U P A 2
C5B C 0.9502(11) 0.7670(5) 0.2903(7) 0.070(3) Uani 0.476(5) 1 d D U P A 2
C6B C 0.7786(11) 0.7534(5) 0.2963(7) 0.083(3) Uani 0.476(5) 1 d D U P A 2
H6B H 0.758682 0.727900 0.332087 0.100 Uiso 0.476(5) 1 calc R U P A 2
C7B C 0.6348(12) 0.7772(5) 0.2496(7) 0.086(3) Uani 0.476(5) 1 d D U P A 2
H7B H 0.520958 0.766477 0.252326 0.103 Uiso 0.476(5) 1 calc R U P A 2
C8B C 1.1009(11) 0.7409(5) 0.3413(7) 0.065(2) Uani 0.476(5) 1 d D U P A 2
C9B C 1.2662(11) 0.7399(5) 0.3170(7) 0.081(3) Uani 0.476(5) 1 d D U P A 2
H9B H 1.280815 0.755926 0.269929 0.097 Uiso 0.476(5) 1 calc R U P A 2
C10B C 1.4074(11) 0.7155(4) 0.3620(6) 0.071(2) Uani 0.476(5) 1 d D U P A 2
H10B H 1.514489 0.714826 0.343649 0.085 Uiso 0.476(5) 1 calc R U P A 2
C11B C 1.3948(16) 0.6918(4) 0.4335(7) 0.058(3) Uani 0.476(5) 1 d D U P A 2
C12B C 1.229(2) 0.6912(11) 0.4549(17) 0.058(4) Uani 0.476(5) 1 d D U P A 2
H12B H 1.212092 0.673146 0.500006 0.070 Uiso 0.476(5) 1 calc R U P A 2
C13B C 1.088(2) 0.7164(11) 0.4113(15) 0.061(4) Uani 0.476(5) 1 d D U P A 2
H13B H 0.981377 0.716842 0.429833 0.073 Uiso 0.476(5) 1 calc R U P A 2
C14B C 1.5489(19) 0.6658(6) 0.4811(10) 0.056(3) Uani 0.476(5) 1 d D U P A 2
N1B N 0.228(6) 0.9616(8) 0.0948(13) 0.068(3) Uani 0.346(16) 1 d D U P A 4
N2B N 0.288(5) 0.9298(7) -0.0460(13) 0.066(3) Uani 0.346(16) 1 d D U P A 4
C15B C 0.191(5) 0.9738(9) 0.1668(14) 0.082(4) Uani 0.346(16) 1 d D U P A 4
H15B H 0.182057 0.947346 0.202697 0.098 Uiso 0.346(16) 1 calc R U P A 4
C16B C 0.167(4) 1.0250(9) 0.1894(15) 0.094(4) Uani 0.346(16) 1 d D U P A 4
H16B H 0.143860 1.034204 0.239202 0.113 Uiso 0.346(16) 1 calc R U P A 4
C17B C 0.181(4) 1.0609(8) 0.1296(16) 0.093(4) Uani 0.346(16) 1 d D U P A 4
H17B H 0.171067 1.095644 0.142802 0.112 Uiso 0.346(16) 1 calc R U P A 4
C18B C 0.207(3) 1.0509(7) 0.0530(15) 0.086(4) Uani 0.346(16) 1 d D U P A 4
H18B H 0.204979 1.076265 0.014407 0.103 Uiso 0.346(16) 1 calc R U P A 4
C19B C 0.236(4) 0.9984(7) 0.0398(13) 0.066(3) Uani 0.346(16) 1 d D U P A 4
C20B C 0.273(4) 0.9808(8) -0.0383(13) 0.070(3) Uani 0.346(16) 1 d D U P A 4
C21B C 0.293(4) 1.0162(8) -0.0993(14) 0.081(4) Uani 0.346(16) 1 d D U P A 4
H21B H 0.281504 1.051671 -0.092290 0.097 Uiso 0.346(16) 1 calc R U P A 4
C22B C 0.327(3) 0.9967(10) -0.1676(14) 0.089(4) Uani 0.346(16) 1 d D U P A 4
H22B H 0.338972 1.019029 -0.208991 0.107 Uiso 0.346(16) 1 calc R U P A 4
C23B C 0.347(4) 0.9438(9) -0.1776(13) 0.092(4) Uani 0.346(16) 1 d D U P A 4
H23B H 0.378131 0.930223 -0.223576 0.110 Uiso 0.346(16) 1 calc R U P A 4
C24B C 0.316(4) 0.9119(9) -0.1149(13) 0.081(4) Uani 0.346(16) 1 d D U P A 4
H24B H 0.315829 0.876179 -0.122314 0.097 Uiso 0.346(16) 1 calc R U P A 4


_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 O1A 1.94(2) . ?
Zn1 O4B 1.97(2) 4_475 ?
Zn1 N1B 2.08(2) . ?
Zn1 O1B 2.107(19) . ?
Zn1 N1A 2.114(11) . ?
Zn1 N2A 2.123(11) . ?
Zn1 N2B 2.15(2) . ?
Zn1 O4A 2.157(19) 4_475 ?
Zn1 O3B 2.234(17) 4_475 ?
Zn1 O2B 2.246(15) . ?
Zn1 O2A 2.357(13) . ?
Zn1 O3A 2.391(15) 4_475 ?
Co1 N2A 1.83(3) . ?
Co1 N2B 1.86(3) . ?
Co1 N1B 1.99(3) . ?
Co1 O4B 2.00(3) 4_475 ?
Co1 O1A 2.06(3) . ?
Co1 N1A 2.07(3) . ?
Co1 O1B 2.20(3) . ?
Co1 O3B 2.23(3) 4_475 ?
Co1 O4A 2.23(3) 4_475 ?
Co1 C14B 2.43(3) 4_475 ?
Co1 O2B 2.53(3) . ?
Co1 O2A 2.63(3) . ?
O1A C1A 1.236(12) . ?
O2A C1A 1.234(11) . ?
O3A C14A 1.245(10) . ?
O4A C14A 1.278(11) . ?
C1A C2A 1.505(11) . ?
C2A C3A 1.361(12) . ?
C2A C7A 1.385(11) . ?
C3A C4A 1.378(11) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.377(12) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.403(10) . ?
C5A C8A 1.500(10) . ?
C6A C7A 1.386(11) . ?
C6A H6A 0.9300 . ?
C7A H7A 0.9300 . ?
C8A C13A 1.372(13) . ?
C8A C9A 1.407(11) . ?
C9A C10A 1.388(11) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.396(11) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.380(12) . ?
C11A C14A 1.485(11) . ?
C12A C13A 1.377(11) . ?
C12A H12A 0.9300 . ?
C13A H13A 0.9300 . ?
N1A C19A 1.342(10) . ?
N1A C15A 1.352(11) . ?
N2A C24A 1.308(10) . ?
N2A C20A 1.341(10) . ?
C15A C16A 1.386(11) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.394(15) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.366(15) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.401(11) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.473(11) . ?
C20A C21A 1.405(10) . ?
C21A C22A 1.347(14) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.395(13) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.407(12) . ?
C23A H23A 0.9300 . ?
C24A H24A 0.9300 . ?
O1B C1B 1.243(12) . ?
O2B C1B 1.248(11) . ?
O3B C14B 1.240(11) . ?
O4B C14B 1.275(11) . ?
C1B C2B 1.510(11) . ?
C2B C3B 1.364(12) . ?
C2B C7B 1.381(12) . ?
C3B C4B 1.375(12) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.374(13) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.389(11) . ?
C5B C8B 1.498(11) . ?
C6B C7B 1.402(12) . ?
C6B H6B 0.9300 . ?
C7B H7B 0.9300 . ?
C8B C13B 1.373(14) . ?
C8B C9B 1.404(11) . ?
C9B C10B 1.382(12) . ?
C9B H9B 0.9300 . ?
C10B C11B 1.388(12) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.386(13) . ?
C11B C14B 1.489(11) . ?
C12B C13B 1.378(12) . ?
C12B H12B 0.9300 . ?
C13B H13B 0.9300 . ?
N1B C19B 1.346(15) . ?
N1B C15B 1.349(16) . ?
N2B C24B 1.320(15) . ?
N2B C20B 1.329(15) . ?
C15B C16B 1.398(16) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.40(2) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.39(2) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.398(15) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.485(16) . ?
C20B C21B 1.415(16) . ?
C21B C22B 1.34(2) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.386(19) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.406(16) . ?
C23B H23B 0.9300 . ?
C24B H24B 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
O1A Zn1 O4B 152.3(10) . 4_475 ?
O4B Zn1 O1B 152.7(9) 4_475 . ?
N1A Zn1 N2A 77.6(4) . . ?
N1B Zn1 N2B 77.8(7) . . ?
O1A Zn1 O4A 143.7(10) . 4_475 ?
O1A Zn1 O3B 103.2(11) . 4_475 ?
O4A Zn1 O3B 61.6(6) 4_475 4_475 ?
O4B Zn1 O2B 102.5(7) 4_475 . ?
O1B Zn1 O2B 60.3(4) . . ?
O3B Zn1 O2B 102.6(5) 4_475 . ?
O1A Zn1 O2A 58.2(4) . . ?
O4A Zn1 O2A 97.6(6) 4_475 . ?
O1A Zn1 O3A 100.0(11) . 4_475 ?
O4A Zn1 O3A 57.7(4) 4_475 4_475 ?
O2A Zn1 O3A 105.3(4) . 4_475 ?
N2B Co1 N1B 87.2(12) . . ?
N2A Co1 O4B 109.8(14) . 4_475 ?
N2B Co1 O4B 105.6(17) . 4_475 ?
N1B Co1 O4B 97.7(18) . 4_475 ?
N2A Co1 N1A 85.5(10) . . ?
O4B Co1 O1B 140.4(14) 4_475 . ?
O1A Co1 O3B 99.6(14) . 4_475 ?
O1A Co1 O4A 130.1(14) . 4_475 ?
O1A Co1 C14B 122.9(15) . 4_475 ?
O4A Co1 C14B 31.1(8) 4_475 4_475 ?
O4B Co1 O2B 92.3(11) 4_475 . ?
O1B Co1 O2B 54.5(6) . . ?
O3B Co1 O2B 94.3(9) 4_475 . ?
C14B Co1 O2B 95.5(9) 4_475 . ?
O1A Co1 O2A 52.1(7) . . ?
O4A Co1 O2A 88.3(10) 4_475 . ?
C1A O1A Zn1 101.4(11) . . ?
C1A O1A Co1 108.6(13) . . ?
C1A O2A Zn1 81.8(7) . . ?
C1A O2A Co1 80.8(9) . . ?
C14A O3A Zn1 84.9(8) . 4_776 ?
C14A O4A Zn1 94.7(10) . 4_776 ?
C14A O4A Co1 94.1(12) . 4_776 ?
O2A C1A O1A 118.4(12) . . ?
O2A C1A C2A 121.3(10) . . ?
O1A C1A C2A 120.1(12) . . ?
C3A C2A C7A 116.7(9) . . ?
C3A C2A C1A 123.1(10) . . ?
C7A C2A C1A 120.2(9) . . ?
C2A C3A C4A 122.2(12) . . ?
C2A C3A H3A 118.9 . . ?
C4A C3A H3A 118.9 . . ?
C5A C4A C3A 121.2(12) . . ?
C5A C4A H4A 119.4 . . ?
C3A C4A H4A 119.4 . . ?
C4A C5A C6A 117.6(9) . . ?
C4A C5A C8A 122.5(9) . . ?
C6A C5A C8A 119.9(8) . . ?
C7A C6A C5A 119.2(8) . . ?
C7A C6A H6A 120.4 . . ?
C5A C6A H6A 120.4 . . ?
C2A C7A C6A 122.5(8) . . ?
C2A C7A H7A 118.8 . . ?
C6A C7A H7A 118.8 . . ?
C13A C8A C9A 118.8(9) . . ?
C13A C8A C5A 120.6(9) . . ?
C9A C8A C5A 120.7(8) . . ?
C10A C9A C8A 120.3(8) . . ?
C10A C9A H9A 119.9 . . ?
C8A C9A H9A 119.9 . . ?
C9A C10A C11A 119.7(8) . . ?
C9A C10A H10A 120.1 . . ?
C11A C10A H10A 120.1 . . ?
C12A C11A C10A 118.5(9) . . ?
C12A C11A C14A 122.8(10) . . ?
C10A C11A C14A 118.6(9) . . ?
C13A C12A C11A 121.6(12) . . ?
C13A C12A H12A 119.2 . . ?
C11A C12A H12A 119.2 . . ?
C8A C13A C12A 120.2(12) . . ?
C8A C13A H13A 119.9 . . ?
C12A C13A H13A 119.9 . . ?
O3A C14A O4A 121.7(12) . . ?
O3A C14A C11A 120.6(10) . . ?
O4A C14A C11A 117.6(11) . . ?
O3A C14A Zn1 66.6(7) . 4_776 ?
O4A C14A Zn1 55.9(9) . 4_776 ?
C11A C14A Zn1 171.6(9) . 4_776 ?
C19A N1A C15A 119.3(8) . . ?
C19A N1A Co1 106.9(9) . . ?
C15A N1A Co1 133.8(10) . . ?
C19A N1A Zn1 114.9(6) . . ?
C15A N1A Zn1 125.8(8) . . ?
C24A N2A C20A 119.9(9) . . ?
C24A N2A Co1 125.1(11) . . ?
C20A N2A Co1 114.9(11) . . ?
C24A N2A Zn1 125.1(7) . . ?
C20A N2A Zn1 114.9(7) . . ?
N1A C15A C16A 122.3(11) . . ?
N1A C15A H15A 118.8 . . ?
C16A C15A H15A 118.8 . . ?
C15A C16A C17A 116.6(11) . . ?
C15A C16A H16A 121.7 . . ?
C17A C16A H16A 121.7 . . ?
C18A C17A C16A 122.6(10) . . ?
C18A C17A H17A 118.7 . . ?
C16A C17A H17A 118.7 . . ?
C17A C18A C19A 116.7(10) . . ?
C17A C18A H18A 121.6 . . ?
C19A C18A H18A 121.6 . . ?
N1A C19A C18A 122.4(9) . . ?
N1A C19A C20A 116.5(7) . . ?
C18A C19A C20A 121.1(9) . . ?
N2A C20A C21A 119.5(9) . . ?
N2A C20A C19A 115.8(7) . . ?
C21A C20A C19A 124.6(9) . . ?
C22A C21A C20A 120.3(10) . . ?
C22A C21A H21A 119.9 . . ?
C20A C21A H21A 119.9 . . ?
C21A C22A C23A 120.8(9) . . ?
C21A C22A H22A 119.6 . . ?
C23A C22A H22A 119.6 . . ?
C22A C23A C24A 115.1(10) . . ?
C22A C23A H23A 122.4 . . ?
C24A C23A H23A 122.4 . . ?
N2A C24A C23A 124.4(10) . . ?
N2A C24A H24A 117.8 . . ?
C23A C24A H24A 117.8 . . ?
C1B O1B Zn1 91.5(10) . . ?
C1B O1B Co1 98.9(12) . . ?
C1B O2B Zn1 85.1(8) . . ?
C1B O2B Co1 83.4(10) . . ?
O1B C1B O2B 122.9(12) . . ?
O1B C1B C2B 117.2(12) . . ?
O2B C1B C2B 119.5(12) . . ?
C3B C2B C7B 118.7(10) . . ?
C3B C2B C1B 121.6(10) . . ?
C7B C2B C1B 119.4(10) . . ?
C2B C3B C4B 121.8(13) . . ?
C2B C3B H3B 119.1 . . ?
C4B C3B H3B 119.1 . . ?
C5B C4B C3B 120.9(13) . . ?
C5B C4B H4B 119.6 . . ?
C3B C4B H4B 119.6 . . ?
C4B C5B C6B 117.5(10) . . ?
C4B C5B C8B 122.2(10) . . ?
C6B C5B C8B 120.2(8) . . ?
C5B C6B C7B 121.6(9) . . ?
C5B C6B H6B 119.2 . . ?
C7B C6B H6B 119.2 . . ?
C2B C7B C6B 119.0(9) . . ?
C2B C7B H7B 120.5 . . ?
C6B C7B H7B 120.5 . . ?
C13B C8B C9B 116.5(9) . . ?
C13B C8B C5B 124.0(9) . . ?
C9B C8B C5B 119.5(8) . . ?
C10B C9B C8B 121.0(9) . . ?
C10B C9B H9B 119.5 . . ?
C8B C9B H9B 119.5 . . ?
C9B C10B C11B 122.2(9) . . ?
C9B C10B H10B 118.9 . . ?
C11B C10B H10B 118.9 . . ?
C12B C11B C10B 116.0(10) . . ?
C12B C11B C14B 122.7(11) . . ?
C10B C11B C14B 121.2(10) . . ?
C13B C12B C11B 122.1(13) . . ?
C13B C12B H12B 119.0 . . ?
C11B C12B H12B 119.0 . . ?
C8B C13B C12B 122.0(13) . . ?
C8B C13B H13B 119.0 . . ?
C12B C13B H13B 119.0 . . ?
O3B C14B O4B 121.2(13) . . ?
O3B C14B C11B 120.0(12) . . ?
O4B C14B C11B 118.4(12) . . ?
C19B N1B C15B 121.0(16) . . ?
C19B N1B Co1 107.7(14) . . ?
C15B N1B Co1 131.3(15) . . ?
C19B N1B Zn1 115.5(12) . . ?
C15B N1B Zn1 123.5(13) . . ?
C24B N2B C20B 117.8(15) . . ?
C24B N2B Co1 129.1(15) . . ?
C20B N2B Co1 113.1(14) . . ?
C24B N2B Zn1 127.6(13) . . ?
C20B N2B Zn1 114.6(11) . . ?
N1B C15B C16B 122.2(17) . . ?
N1B C15B H15B 118.9 . . ?
C16B C15B H15B 118.9 . . ?
C15B C16B C17B 113.2(17) . . ?
C15B C16B H16B 123.4 . . ?
C17B C16B H16B 123.4 . . ?
C18B C17B C16B 127.6(17) . . ?
C18B C17B H17B 116.2 . . ?
C16B C17B H17B 116.2 . . ?
C17B C18B C19B 112.8(17) . . ?
C17B C18B H18B 123.6 . . ?
C19B C18B H18B 123.6 . . ?
N1B C19B C18B 123.0(16) . . ?
N1B C19B C20B 116.9(13) . . ?
C18B C19B C20B 120.1(15) . . ?
N2B C20B C21B 123.1(15) . . ?
N2B C20B C19B 115.1(13) . . ?
C21B C20B C19B 121.9(15) . . ?
C22B C21B C20B 117.6(17) . . ?
C22B C21B H21B 121.2 . . ?
C20B C21B H21B 121.2 . . ?
C21B C22B C23B 121.2(17) . . ?
C21B C22B H22B 119.4 . . ?
C23B C22B H22B 119.4 . . ?
C22B C23B C24B 116.7(17) . . ?
C22B C23B H23B 121.7 . . ?
C24B C23B H23B 121.7 . . ?
N2B C24B C23B 123.4(17) . . ?
N2B C24B H24B 118.3 . . ?
C23B C24B H24B 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O2A C1A O1A 3(2) . . . . ?
Co1 O2A C1A O1A 1(2) . . . . ?
Zn1 O2A C1A C2A 179.6(15) . . . . ?
Co1 O2A C1A C2A 177.2(16) . . . . ?
Zn1 O1A C1A O2A -4(3) . . . . ?
Co1 O1A C1A O2A -1(3) . . . . ?
Zn1 O1A C1A C2A 179.6(13) . . . . ?
Co1 O1A C1A C2A -177.5(15) . . . . ?
O2A C1A C2A C3A -176.7(17) . . . . ?
O1A C1A C2A C3A 0(3) . . . . ?
O2A C1A C2A C7A 3(2) . . . . ?
O1A C1A C2A C7A 180(2) . . . . ?
C7A C2A C3A C4A 6(3) . . . . ?
C1A C2A C3A C4A -174.3(16) . . . . ?
C2A C3A C4A C5A 1(3) . . . . ?
C3A C4A C5A C6A -7(2) . . . . ?
C3A C4A C5A C8A 174.2(15) . . . . ?
C4A C5A C6A C7A 6(2) . . . . ?
C8A C5A C6A C7A -175.3(11) . . . . ?
C3A C2A C7A C6A -7(2) . . . . ?
C1A C2A C7A C6A 173.3(12) . . . . ?
C5A C6A C7A C2A 0.9(19) . . . . ?
C4A C5A C8A C13A -150(2) . . . . ?
C6A C5A C8A C13A 32(2) . . . . ?
C4A C5A C8A C9A 31(2) . . . . ?
C6A C5A C8A C9A -147.5(12) . . . . ?
C13A C8A C9A C10A 9(2) . . . . ?
C5A C8A C9A C10A -171.8(11) . . . . ?
C8A C9A C10A C11A -4.6(19) . . . . ?
C9A C10A C11A C12A -4(2) . . . . ?
C9A C10A C11A C14A 179.0(12) . . . . ?
C10A C11A C12A C13A 9(3) . . . . ?
C14A C11A C12A C13A -174(2) . . . . ?
C9A C8A C13A C12A -4(3) . . . . ?
C5A C8A C13A C12A 176.7(19) . . . . ?
C11A C12A C13A C8A -5(4) . . . . ?
Zn1 O3A C14A O4A 9.9(14) 4_776 . . . ?
Zn1 O3A C14A C11A -175.1(13) 4_776 . . . ?
Zn1 O4A C14A O3A -11.0(16) 4_776 . . . ?
Co1 O4A C14A O3A -18.4(17) 4_776 . . . ?
Zn1 O4A C14A C11A 173.9(11) 4_776 . . . ?
Co1 O4A C14A C11A 166.5(13) 4_776 . . . ?
Co1 O4A C14A Zn1 -7.4(6) 4_776 . . 4_776 ?
C12A C11A C14A O3A 178(2) . . . . ?
C10A C11A C14A O3A -5.2(19) . . . . ?
C12A C11A C14A O4A -6(3) . . . . ?
C10A C11A C14A O4A 170.0(14) . . . . ?
N1A Co1 N2A C24A 178.1(15) . . . . ?
N1A Co1 N2A C20A -6.0(16) . . . . ?
N1A Co1 N2A Zn1 88(42) . . . . ?
C19A N1A C15A C16A 1(3) . . . . ?
Co1 N1A C15A C16A -174.6(19) . . . . ?
Zn1 N1A C15A C16A -175.7(15) . . . . ?
N1A C15A C16A C17A 0(2) . . . . ?
C15A C16A C17A C18A -2(2) . . . . ?
C16A C17A C18A C19A 2.6(19) . . . . ?
C15A N1A C19A C18A -1(2) . . . . ?
Co1 N1A C19A C18A 176.4(14) . . . . ?
Zn1 N1A C19A C18A 176.8(12) . . . . ?
C15A N1A C19A C20A 178.8(15) . . . . ?
Co1 N1A C19A C20A -4.3(18) . . . . ?
Zn1 N1A C19A C20A -3.9(18) . . . . ?
C17A C18A C19A N1A -1(2) . . . . ?
C17A C18A C19A C20A 179.3(12) . . . . ?
C24A N2A C20A C21A -0.4(19) . . . . ?
Co1 N2A C20A C21A -176.5(13) . . . . ?
Zn1 N2A C20A C21A -177.8(9) . . . . ?
C24A N2A C20A C19A -178.6(13) . . . . ?
Co1 N2A C20A C19A 5.2(18) . . . . ?
Zn1 N2A C20A C19A 3.9(16) . . . . ?
N1A C19A C20A N2A 0.0(18) . . . . ?
C18A C19A C20A N2A 179.3(13) . . . . ?
N1A C19A C20A C21A -178.2(13) . . . . ?
C18A C19A C20A C21A 1.1(18) . . . . ?
N2A C20A C21A C22A 0.0(16) . . . . ?
C19A C20A C21A C22A 178.1(12) . . . . ?
C20A C21A C22A C23A 0.7(17) . . . . ?
C21A C22A C23A C24A -1.0(17) . . . . ?
C20A N2A C24A C23A 0(2) . . . . ?
Co1 N2A C24A C23A 175.8(16) . . . . ?
Zn1 N2A C24A C23A 177.2(12) . . . . ?
C22A C23A C24A N2A 0.6(19) . . . . ?
Zn1 O1B C1B O2B 4(2) . . . . ?
Co1 O1B C1B O2B 5(3) . . . . ?
Zn1 O1B C1B C2B 176.4(15) . . . . ?
Co1 O1B C1B C2B 177.5(16) . . . . ?
Zn1 O2B C1B O1B -4(2) . . . . ?
Co1 O2B C1B O1B -4(2) . . . . ?
Zn1 O2B C1B C2B -176.0(16) . . . . ?
Co1 O2B C1B C2B -176.7(17) . . . . ?
O1B C1B C2B C3B 15(3) . . . . ?
O2B C1B C2B C3B -172(2) . . . . ?
O1B C1B C2B C7B -159(2) . . . . ?
O2B C1B C2B C7B 14(2) . . . . ?
C7B C2B C3B C4B -8(3) . . . . ?
C1B C2B C3B C4B 178.0(19) . . . . ?
C2B C3B C4B C5B 4(3) . . . . ?
C3B C4B C5B C6B 1(3) . . . . ?
C3B C4B C5B C8B -179.8(18) . . . . ?
C4B C5B C6B C7B -1(2) . . . . ?
C8B C5B C6B C7B 179.7(13) . . . . ?
C3B C2B C7B C6B 8(2) . . . . ?
C1B C2B C7B C6B -178.1(14) . . . . ?
C5B C6B C7B C2B -3(2) . . . . ?
C4B C5B C8B C13B 159(2) . . . . ?
C6B C5B C8B C13B -22(3) . . . . ?
C4B C5B C8B C9B -22(2) . . . . ?
C6B C5B C8B C9B 156.8(13) . . . . ?
C13B C8B C9B C10B 0(2) . . . . ?
C5B C8B C9B C10B -178.9(12) . . . . ?
C8B C9B C10B C11B -1(2) . . . . ?
C9B C10B C11B C12B 4(2) . . . . ?
C9B C10B C11B C14B -179.8(13) . . . . ?
C10B C11B C12B C13B -6(3) . . . . ?
C14B C11B C12B C13B 178(2) . . . . ?
C9B C8B C13B C12B -1(3) . . . . ?
C5B C8B C13B C12B 177(2) . . . . ?
C11B C12B C13B C8B 4(4) . . . . ?
Co1 O3B C14B O4B 5.1(16) 4_776 . . . ?
Zn1 O3B C14B O4B -2.5(15) 4_776 . . . ?
Co1 O3B C14B C11B -167.5(15) 4_776 . . . ?
Zn1 O3B C14B C11B -175.1(14) 4_776 . . . ?
Co1 O3B C14B Zn1 7.6(6) 4_776 . . 4_776 ?
Zn1 O4B C14B O3B 2.8(17) 4_776 . . . ?
Co1 O4B C14B O3B -5.6(18) 4_776 . . . ?
Zn1 O4B C14B C11B 175.5(12) 4_776 . . . ?
Co1 O4B C14B C11B 167.1(14) 4_776 . . . ?
Co1 O4B C14B Zn1 -8.4(7) 4_776 . . 4_776 ?
C12B C11B C14B O3B -171(2) . . . . ?
C10B C11B C14B O3B 13(2) . . . . ?
C12B C11B C14B O4B 16(3) . . . . ?
C10B C11B C14B O4B -159.5(15) . . . . ?
N1B Co1 N2B C24B -179(3) . . . . ?
N1B Co1 N2B C20B 2(3) . . . . ?
N1B Co1 N2B Zn1 155(28) . . . . ?
C19B N1B C15B C16B -3(5) . . . . ?
Co1 N1B C15B C16B -180(3) . . . . ?
Zn1 N1B C15B C16B 179(3) . . . . ?
N1B C15B C16B C17B 1(4) . . . . ?
C15B C16B C17B C18B 3(4) . . . . ?
C16B C17B C18B C19B -6(4) . . . . ?
C15B N1B C19B C18B 0(5) . . . . ?
Co1 N1B C19B C18B 178(2) . . . . ?
Zn1 N1B C19B C18B 179(2) . . . . ?
C15B N1B C19B C20B -179(3) . . . . ?
Co1 N1B C19B C20B -1(4) . . . . ?
Zn1 N1B C19B C20B 0(4) . . . . ?
C17B C18B C19B N1B 4(4) . . . . ?
C17B C18B C19B C20B -178(3) . . . . ?
C24B N2B C20B C21B -2(4) . . . . ?
Co1 N2B C20B C21B 177(2) . . . . ?
Zn1 N2B C20B C21B 176(2) . . . . ?
C24B N2B C20B C19B 178(3) . . . . ?
Co1 N2B C20B C19B -3(4) . . . . ?
Zn1 N2B C20B C19B -4(3) . . . . ?
N1B C19B C20B N2B 3(4) . . . . ?
C18B C19B C20B N2B -176(3) . . . . ?
N1B C19B C20B C21B -177(3) . . . . ?
C18B C19B C20B C21B 5(4) . . . . ?
N2B C20B C21B C22B 0(4) . . . . ?
C19B C20B C21B C22B 180(3) . . . . ?
C20B C21B C22B C23B -1(4) . . . . ?
C21B C22B C23B C24B 4(4) . . . . ?
C20B N2B C24B C23B 6(4) . . . . ?
Co1 N2B C24B C23B -173(3) . . . . ?
Zn1 N2B C24B C23B -172(2) . . . . ?
C22B C23B C24B N2B -7(4) . . . . ?

_refine_diff_density_max         0.398
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.101




# start Validation Reply Form
_vrf_PLAT307_ZnCoCP_HTphase      
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual)        Zn1 Check 
RESPONSE: These metal atoms represent individual nodes in a solid 
solution, both are connected to the ligands and have their site 
occupancies have been set accordingly.
;
# end Validation Reply Form

_exptl_crystal_recrystallization_method Solvothermal
####################################################################### 
# 
# 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_ZnCoCP_LTphase
_database_code_depnum_ccdc_archive 'CCDC 2036088'
loop_
_audit_author_name
_audit_author_address
'Lisa Mercene van Wyk'
;Stellenbosch University
South Africa
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ZnCoCP_LTphase
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 Co0.08 N2 O4 Zn0.92'
_chemical_formula_sum            'C24 H16 Co0.08 N2 O4 Zn0.92'
_chemical_formula_weight         461.24

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'
Co Co 0.3494 0.9721 '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'

_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'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.6004(2)
_cell_length_b                   26.5194(8)
_cell_length_c                   16.0294(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.2110(10)
_cell_angle_gamma                90
_cell_volume                     3189.19(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      25.68

_exptl_crystal_description       Rod
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.961
_exptl_crystal_F_000             943
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    0.774
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6980
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67084
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.499
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6283
_reflns_number_gt                5143
_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.
 
 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.
;

_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²+1.9936P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6283
_refine_ls_number_parameters     561
_refine_ls_number_restraints     1620
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1311
_refine_ls_wR_factor_gt          0.1238
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.001
_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
Zn1 Zn 0.71554(9) 0.89268(2) 0.93160(4) 0.03082(18) Uani 0.92 1 d . U P . .
Co1 Co 0.7112(14) 0.9023(4) 0.9174(7) 0.0284(16) Uani 0.08 1 d . U P . .
O1A O 0.4744(18) 0.8746(7) 0.8816(8) 0.0335(19) Uani 0.509(4) 1 d D U P A 1
O2A O 0.6250(5) 0.87054(18) 0.7768(3) 0.0394(11) Uani 0.509(4) 1 d D U P A 1
O3A O -0.7148(10) 0.6855(3) 0.5055(5) 0.0470(18) Uani 0.509(4) 1 d D U P A 1
O4A O -0.525(2) 0.6385(6) 0.4504(11) 0.025(2) Uani 0.509(4) 1 d D U P A 1
C1A C 0.4837(9) 0.8653(3) 0.8055(5) 0.0307(16) Uani 0.509(4) 1 d D U P A 1
C2A C 0.3195(7) 0.8466(2) 0.7498(4) 0.0334(13) Uani 0.509(4) 1 d D U P A 1
C3A C 0.1598(14) 0.8427(10) 0.7812(13) 0.038(3) Uani 0.509(4) 1 d D U P A 1
H3A H 0.152242 0.854131 0.836682 0.046 Uiso 0.509(4) 1 calc R U P A 1
C4A C 0.0110(17) 0.8219(6) 0.7311(9) 0.042(3) Uani 0.509(4) 1 d D U P A 1
H4A H -0.100475 0.822173 0.750739 0.050 Uiso 0.509(4) 1 calc R U P A 1
C5A C 0.0223(7) 0.8010(3) 0.6535(4) 0.0514(16) Uani 0.509(4) 1 d D U P A 1
C6A C 0.1832(7) 0.8053(3) 0.6225(4) 0.0550(16) Uani 0.509(4) 1 d D U P A 1
H6A H 0.192774 0.793023 0.567748 0.066 Uiso 0.509(4) 1 calc R U P A 1
C7A C 0.3280(6) 0.8273(2) 0.6716(4) 0.0476(14) Uani 0.509(4) 1 d D U P A 1
H7A H 0.437555 0.829127 0.650388 0.057 Uiso 0.509(4) 1 calc R U P A 1
C8A C -0.1280(7) 0.7719(3) 0.6039(5) 0.0555(17) Uani 0.509(4) 1 d D U P A 1
C9A C -0.3038(7) 0.7866(3) 0.6038(6) 0.074(2) Uani 0.509(4) 1 d D U P A 1
H9A H -0.328732 0.817741 0.628879 0.089 Uiso 0.509(4) 1 calc R U P A 1
C10A C -0.4437(7) 0.7558(3) 0.5667(5) 0.066(2) Uani 0.509(4) 1 d D U P A 1
H10A H -0.563629 0.765463 0.567907 0.079 Uiso 0.509(4) 1 calc R U P A 1
C11A C -0.4075(8) 0.7110(3) 0.5281(5) 0.0407(15) Uani 0.509(4) 1 d D U P A 1
C12A C -0.2304(13) 0.6980(6) 0.5230(13) 0.036(3) Uani 0.509(4) 1 d D U P A 1
H12A H -0.205236 0.668328 0.493937 0.043 Uiso 0.509(4) 1 calc R U P A 1
C13A C -0.0931(16) 0.7286(4) 0.5603(8) 0.041(3) Uani 0.509(4) 1 d D U P A 1
H13A H 0.026579 0.720007 0.556126 0.049 Uiso 0.509(4) 1 calc R U P A 1
C14A C -0.5593(11) 0.6768(3) 0.4934(6) 0.0370(19) Uani 0.509(4) 1 d D U P A 1
N1A N 0.7663(14) 0.9645(2) 0.8776(4) 0.0334(12) Uani 0.633(7) 1 d D U P A 3
N2A N 0.7003(10) 0.9432(2) 1.0302(4) 0.0382(13) Uani 0.633(7) 1 d D U P A 3
C15A C 0.7926(12) 0.9720(3) 0.7963(5) 0.0479(16) Uani 0.633(7) 1 d D U P A 3
H15A H 0.782019 0.944285 0.758227 0.057 Uiso 0.633(7) 1 calc R U P A 3
C16A C 0.8345(9) 1.0193(2) 0.7682(5) 0.0601(15) Uani 0.633(7) 1 d D U P A 3
H16A H 0.853376 1.024277 0.711582 0.072 Uiso 0.633(7) 1 calc R U P A 3
C17A C 0.8480(8) 1.0593(2) 0.8253(6) 0.0591(16) Uani 0.633(7) 1 d D U P A 3
H17A H 0.876890 1.092055 0.807529 0.071 Uiso 0.633(7) 1 calc R U P A 3
C18A C 0.8199(10) 1.0519(2) 0.9078(5) 0.0485(16) Uani 0.633(7) 1 d D U P A 3
H18A H 0.829253 1.079082 0.946889 0.058 Uiso 0.633(7) 1 calc R U P A 3
C19A C 0.7776(8) 1.0035(2) 0.9314(5) 0.0376(12) Uani 0.633(7) 1 d D U P A 3
C20A C 0.7418(7) 0.9915(2) 1.0167(4) 0.0367(13) Uani 0.633(7) 1 d D U P A 3
C21A C 0.7488(7) 1.0279(2) 1.0789(4) 0.0510(13) Uani 0.633(7) 1 d D U P A 3
H21A H 0.781071 1.061715 1.069086 0.061 Uiso 0.633(7) 1 calc R U P A 3
C22A C 0.7068(9) 1.0128(3) 1.1560(4) 0.0557(16) Uani 0.633(7) 1 d D U P A 3
H22A H 0.709799 1.037169 1.199680 0.067 Uiso 0.633(7) 1 calc R U P A 3
C23A C 0.6601(9) 0.9631(3) 1.1720(4) 0.0542(17) Uani 0.633(7) 1 d D U P A 3
H23A H 0.629899 0.952813 1.224655 0.065 Uiso 0.633(7) 1 calc R U P A 3
C24A C 0.6613(8) 0.9298(3) 1.1045(4) 0.0486(14) Uani 0.633(7) 1 d D U P A 3
H24A H 0.632285 0.895493 1.112448 0.058 Uiso 0.633(7) 1 calc R U P A 3
O1B O 0.4462(17) 0.8775(7) 0.8942(7) 0.0248(16) Uani 0.491(4) 1 d D U P A 2
O2B O 0.6276(5) 0.8482(2) 0.8125(3) 0.0415(11) Uani 0.491(4) 1 d D U P A 2
O3B O -0.7180(10) 0.6675(3) 0.5267(6) 0.0418(16) Uani 0.491(4) 1 d D U P A 2
O4B O -0.539(3) 0.6286(6) 0.4529(13) 0.031(3) Uani 0.491(4) 1 d D U P A 2
C1B C 0.4731(9) 0.8526(3) 0.8313(5) 0.0316(17) Uani 0.491(4) 1 d D U P A 2
C2B C 0.3175(7) 0.8260(3) 0.7800(4) 0.0365(14) Uani 0.491(4) 1 d D U P A 2
C3B C 0.1440(14) 0.8386(9) 0.7886(12) 0.033(2) Uani 0.491(4) 1 d D U P A 2
H3B H 0.122171 0.865293 0.825108 0.040 Uiso 0.491(4) 1 calc R U P A 2
C4B C 0.0031(17) 0.8120(6) 0.7438(9) 0.034(3) Uani 0.491(4) 1 d D U P A 2
H4B H -0.115238 0.820531 0.750619 0.041 Uiso 0.491(4) 1 calc R U P A 2
C5B C 0.0300(7) 0.7736(3) 0.6898(4) 0.0416(14) Uani 0.491(4) 1 d D U P A 2
C6B C 0.2069(7) 0.7575(3) 0.6879(5) 0.067(2) Uani 0.491(4) 1 d D U P A 2
H6B H 0.228293 0.728659 0.655870 0.080 Uiso 0.491(4) 1 calc R U P A 2
C7B C 0.3473(7) 0.7835(3) 0.7326(4) 0.0585(18) Uani 0.491(4) 1 d D U P A 2
H7B H 0.465867 0.772580 0.731192 0.070 Uiso 0.491(4) 1 calc R U P A 2
C8B C -0.1218(6) 0.7455(2) 0.6416(4) 0.0365(13) Uani 0.491(4) 1 d D U P A 2
C9B C -0.2903(7) 0.7468(3) 0.6661(4) 0.0571(18) Uani 0.491(4) 1 d D U P A 2
H9B H -0.307605 0.766594 0.713485 0.068 Uiso 0.491(4) 1 calc R U P A 2
C10B C -0.4318(6) 0.7201(2) 0.6228(4) 0.0433(14) Uani 0.491(4) 1 d D U P A 2
H10B H -0.545199 0.722203 0.640364 0.052 Uiso 0.491(4) 1 calc R U P A 2
C11B C -0.4111(7) 0.6904(2) 0.5546(4) 0.0283(12) Uani 0.491(4) 1 d D U P A 2
C12B C -0.2451(14) 0.6884(7) 0.5288(13) 0.035(3) Uani 0.491(4) 1 d D U P A 2
H12B H -0.229435 0.668592 0.481099 0.042 Uiso 0.491(4) 1 calc R U P A 2
C13B C -0.1022(15) 0.7151(4) 0.5723(8) 0.031(2) Uani 0.491(4) 1 d D U P A 2
H13B H 0.011095 0.712752 0.554704 0.037 Uiso 0.491(4) 1 calc R U P A 2
C14B C -0.5658(10) 0.6608(3) 0.5079(6) 0.0307(17) Uani 0.491(4) 1 d D U P A 2
N1B N 0.758(3) 0.9657(4) 0.9033(7) 0.036(2) Uani 0.367(7) 1 d D U P A 4
N2B N 0.6944(19) 0.9271(3) 1.0468(5) 0.035(2) Uani 0.367(7) 1 d D U P A 4
C15B C 0.7986(16) 0.9809(3) 0.8279(7) 0.037(2) Uani 0.367(7) 1 d D U P A 4
H15B H 0.801925 0.956608 0.784674 0.045 Uiso 0.367(7) 1 calc R U P A 4
C16B C 0.8355(13) 1.0312(4) 0.8119(8) 0.047(2) Uani 0.367(7) 1 d D U P A 4
H16B H 0.861930 1.041913 0.758724 0.057 Uiso 0.367(7) 1 calc R U P A 4
C17B C 0.8311(19) 1.0647(4) 0.8786(9) 0.049(3) Uani 0.367(7) 1 d D U P A 4
H17B H 0.854990 1.099341 0.870420 0.058 Uiso 0.367(7) 1 calc R U P A 4
C18B C 0.7933(11) 1.0492(3) 0.9560(8) 0.046(2) Uani 0.367(7) 1 d D U P A 4
H18B H 0.792358 1.072661 1.000786 0.055 Uiso 0.367(7) 1 calc R U P A 4
C19B C 0.7567(13) 0.9987(3) 0.9668(7) 0.0321(19) Uani 0.367(7) 1 d D U P A 4
C20B C 0.7169(14) 0.9774(4) 1.0459(6) 0.0359(19) Uani 0.367(7) 1 d D U P A 4
C21B C 0.7030(14) 1.0082(4) 1.1137(7) 0.049(2) Uani 0.367(7) 1 d D U P A 4
H21B H 0.717092 1.043750 1.110700 0.059 Uiso 0.367(7) 1 calc R U P A 4
C22B C 0.6674(17) 0.9848(5) 1.1863(7) 0.053(3) Uani 0.367(7) 1 d D U P A 4
H22B H 0.658826 1.004834 1.234681 0.063 Uiso 0.367(7) 1 calc R U P A 4
C23B C 0.6437(13) 0.9325(5) 1.1909(5) 0.055(2) Uani 0.367(7) 1 d D U P A 4
H23B H 0.616346 0.916377 1.240183 0.066 Uiso 0.367(7) 1 calc R U P A 4
C24B C 0.6631(14) 0.9056(4) 1.1177(5) 0.042(2) Uani 0.367(7) 1 d D U P A 4
H24B H 0.653325 0.869933 1.118980 0.050 Uiso 0.367(7) 1 calc R U P A 4


_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 O4B 1.926(19) 4_776 ?
Zn1 O1A 1.940(14) . ?
Zn1 N1B 2.026(10) . ?
Zn1 O1B 2.078(14) . ?
Zn1 N2B 2.088(9) . ?
Zn1 N2A 2.091(5) . ?
Zn1 O4A 2.114(17) 4_776 ?
Zn1 N1A 2.152(6) . ?
Zn1 O3B 2.210(9) 4_776 ?
Zn1 O2B 2.253(4) . ?
Zn1 O3A 2.405(8) 4_776 ?
Zn1 O2A 2.536(5) . ?
Co1 N1B 1.740(14) . ?
Co1 N1A 1.841(12) . ?
Co1 O1A 1.944(18) . ?
Co1 O4B 2.06(2) 4_776 ?
Co1 O1B 2.094(18) . ?
Co1 N2A 2.123(13) . ?
Co1 N2B 2.199(14) . ?
Co1 O2B 2.223(13) . ?
Co1 O4A 2.264(19) 4_776 ?
Co1 O2A 2.397(13) . ?
O1A C1A 1.256(10) . ?
O2A C1A 1.243(7) . ?
O3A C14A 1.250(8) . ?
O4A C14A 1.278(9) . ?
C1A C2A 1.498(7) . ?
C2A C7A 1.364(7) . ?
C2A C3A 1.391(11) . ?
C3A C4A 1.392(10) . ?
C4A C5A 1.377(10) . ?
C5A C6A 1.396(7) . ?
C5A C8A 1.497(7) . ?
C6A C7A 1.376(7) . ?
C8A C13A 1.392(10) . ?
C8A C9A 1.392(7) . ?
C9A C10A 1.397(7) . ?
C10A C11A 1.387(8) . ?
C11A C12A 1.405(10) . ?
C11A C14A 1.503(8) . ?
C12A C13A 1.380(10) . ?
N1A C19A 1.342(6) . ?
N1A C15A 1.364(7) . ?
N2A C24A 1.320(7) . ?
N2A C20A 1.344(7) . ?
C15A C16A 1.387(7) . ?
C16A C17A 1.396(9) . ?
C17A C18A 1.386(10) . ?
C18A C19A 1.391(8) . ?
C19A C20A 1.471(8) . ?
C20A C21A 1.380(6) . ?
C21A C22A 1.384(10) . ?
C22A C23A 1.400(11) . ?
C23A C24A 1.398(7) . ?
O1B C1B 1.249(10) . ?
O2B C1B 1.264(8) . ?
O3B C14B 1.253(8) . ?
O4B C14B 1.266(10) . ?
C1B C2B 1.503(8) . ?
C2B C3B 1.388(11) . ?
C2B C7B 1.399(8) . ?
C3B C4B 1.383(10) . ?
C4B C5B 1.373(10) . ?
C5B C6B 1.416(7) . ?
C5B C8B 1.483(7) . ?
C6B C7B 1.372(8) . ?
C8B C9B 1.398(7) . ?
C8B C13B 1.399(9) . ?
C9B C10B 1.379(7) . ?
C10B C11B 1.377(7) . ?
C11B C12B 1.390(10) . ?
C11B C14B 1.509(8) . ?
C12B C13B 1.388(9) . ?
N1B C19B 1.343(8) . ?
N1B C15B 1.355(9) . ?
N2B C24B 1.327(8) . ?
N2B C20B 1.345(9) . ?
C15B C16B 1.394(8) . ?
C16B C17B 1.395(12) . ?
C17B C18B 1.380(12) . ?
C18B C19B 1.386(9) . ?
C19B C20B 1.463(10) . ?
C20B C21B 1.378(9) . ?
C21B C22B 1.384(13) . ?
C22B C23B 1.403(12) . ?
C23B C24B 1.400(9) . ?

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
O4B Zn1 O1B 151.1(7) 4_776 . ?
N1B Zn1 N2B 79.5(3) . . ?
O1A Zn1 O4A 139.4(7) . 4_776 ?
N2A Zn1 N1A 76.8(2) . . ?
O1A Zn1 O3B 101.7(6) . 4_776 ?
O4A Zn1 O3B 60.9(4) 4_776 4_776 ?
O4B Zn1 O2B 98.3(7) 4_776 . ?
O1B Zn1 O2B 60.6(3) . . ?
O3B Zn1 O2B 102.1(2) 4_776 . ?
O1A Zn1 O3A 96.3(6) . 4_776 ?
O4A Zn1 O3A 57.7(3) 4_776 4_776 ?
O1A Zn1 O2A 56.5(3) . . ?
O4A Zn1 O2A 98.6(5) 4_776 . ?
O3A Zn1 O2A 106.7(2) 4_776 . ?
N1B Co1 O4B 102.7(10) . 4_776 ?
N1A Co1 O4B 101.6(7) . 4_776 ?
O1A Co1 O4B 134.4(10) . 4_776 ?
O4B Co1 O1B 137.8(9) 4_776 . ?
N1A Co1 N2A 83.0(5) . . ?
N1B Co1 N2B 83.0(6) . . ?
O4B Co1 O2B 95.3(8) 4_776 . ?
O1B Co1 O2B 60.9(4) . . ?
O1A Co1 O4A 129.2(9) . 4_776 ?
O1A Co1 O2A 59.3(4) . . ?
O4A Co1 O2A 98.7(7) 4_776 . ?
C1A O1A Zn1 104.7(8) . . ?
C1A O1A Co1 99.6(9) . . ?
C1A O2A Co1 79.2(5) . . ?
C1A O2A Zn1 77.2(4) . . ?
C14A O3A Zn1 84.4(5) . 4_475 ?
C14A O4A Zn1 97.0(9) . 4_475 ?
C14A O4A Co1 104.9(10) . 4_475 ?
O2A C1A O1A 121.6(8) . . ?
O2A C1A C2A 120.1(6) . . ?
O1A C1A C2A 118.2(8) . . ?
C7A C2A C3A 118.5(7) . . ?
C7A C2A C1A 121.0(5) . . ?
C3A C2A C1A 120.0(7) . . ?
C2A C3A C4A 119.7(11) . . ?
C5A C4A C3A 121.2(10) . . ?
C4A C5A C6A 118.2(6) . . ?
C4A C5A C8A 122.3(7) . . ?
C6A C5A C8A 119.4(5) . . ?
C7A C6A C5A 119.8(5) . . ?
C2A C7A C6A 122.2(5) . . ?
C13A C8A C9A 119.4(7) . . ?
C13A C8A C5A 120.1(7) . . ?
C9A C8A C5A 120.5(5) . . ?
C8A C9A C10A 120.1(5) . . ?
C11A C10A C9A 120.0(5) . . ?
C10A C11A C12A 119.8(6) . . ?
C10A C11A C14A 119.1(5) . . ?
C12A C11A C14A 121.1(7) . . ?
C13A C12A C11A 119.8(10) . . ?
C12A C13A C8A 120.7(10) . . ?
O3A C14A O4A 120.7(10) . . ?
O3A C14A C11A 121.3(7) . . ?
O4A C14A C11A 118.0(9) . . ?
C19A N1A C15A 119.9(5) . . ?
C19A N1A Co1 117.6(6) . . ?
C15A N1A Co1 122.5(5) . . ?
C19A N1A Zn1 114.9(4) . . ?
C15A N1A Zn1 125.2(4) . . ?
C24A N2A C20A 119.6(5) . . ?
C24A N2A Zn1 123.8(4) . . ?
C20A N2A Zn1 116.5(4) . . ?
C24A N2A Co1 132.4(5) . . ?
C20A N2A Co1 108.0(5) . . ?
N1A C15A C16A 121.2(6) . . ?
C15A C16A C17A 118.1(6) . . ?
C18A C17A C16A 120.8(6) . . ?
C17A C18A C19A 117.9(6) . . ?
N1A C19A C18A 122.0(6) . . ?
N1A C19A C20A 115.4(5) . . ?
C18A C19A C20A 122.6(6) . . ?
N2A C20A C21A 122.1(7) . . ?
N2A C20A C19A 116.0(4) . . ?
C21A C20A C19A 121.9(6) . . ?
C20A C21A C22A 117.1(6) . . ?
C21A C22A C23A 122.4(5) . . ?
C24A C23A C22A 114.8(7) . . ?
N2A C24A C23A 123.9(7) . . ?
C1B O1B Zn1 93.1(7) . . ?
C1B O1B Co1 91.9(7) . . ?
C1B O2B Co1 85.7(5) . . ?
C1B O2B Zn1 84.9(4) . . ?
O1B C1B O2B 121.3(8) . . ?
O1B C1B C2B 118.2(8) . . ?
O2B C1B C2B 120.4(7) . . ?
C3B C2B C7B 119.1(8) . . ?
C3B C2B C1B 120.7(7) . . ?
C7B C2B C1B 119.5(5) . . ?
C4B C3B C2B 119.7(12) . . ?
C5B C4B C3B 121.6(11) . . ?
C4B C5B C6B 118.4(7) . . ?
C4B C5B C8B 121.3(7) . . ?
C6B C5B C8B 119.9(5) . . ?
C7B C6B C5B 119.9(6) . . ?
C6B C7B C2B 120.6(5) . . ?
C9B C8B C13B 117.1(6) . . ?
C9B C8B C5B 120.8(5) . . ?
C13B C8B C5B 122.0(6) . . ?
C10B C9B C8B 121.5(5) . . ?
C11B C10B C9B 120.9(5) . . ?
C10B C11B C12B 118.9(7) . . ?
C10B C11B C14B 120.8(6) . . ?
C12B C11B C14B 120.3(7) . . ?
C13B C12B C11B 120.3(10) . . ?
C12B C13B C8B 121.3(9) . . ?
O3B C14B O4B 121.3(11) . . ?
O3B C14B C11B 118.9(8) . . ?
O4B C14B C11B 119.8(10) . . ?
C19B N1B C15B 120.7(8) . . ?
C19B N1B Co1 120.3(8) . . ?
C15B N1B Co1 119.0(7) . . ?
C19B N1B Zn1 115.6(6) . . ?
C15B N1B Zn1 123.5(6) . . ?
C24B N2B C20B 118.3(8) . . ?
C24B N2B Zn1 128.4(7) . . ?
C20B N2B Zn1 113.3(6) . . ?
C24B N2B Co1 136.6(7) . . ?
C20B N2B Co1 105.0(6) . . ?
N1B C15B C16B 122.1(9) . . ?
C15B C16B C17B 115.9(9) . . ?
C18B C17B C16B 122.3(8) . . ?
C17B C18B C19B 118.3(9) . . ?
N1B C19B C18B 120.7(9) . . ?
N1B C19B C20B 115.6(7) . . ?
C18B C19B C20B 123.7(8) . . ?
N2B C20B C21B 123.7(9) . . ?
N2B C20B C19B 115.9(6) . . ?
C21B C20B C19B 120.4(9) . . ?
C20B C21B C22B 116.6(9) . . ?
C21B C22B C23B 122.1(8) . . ?
C24B C23B C22B 115.3(9) . . ?
N2B C24B C23B 123.9(9) . . ?

_refine_diff_density_max         0.513
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.065


