# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_17janc
_database_code_depnum_ccdc_archive 'CCDC 2491283'
loop_
_audit_author_name
_audit_author_address
'Narottam Mukhopadhyay'
;IIT Kanpur
India
;
_audit_update_record             
;
2025-12-14 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-12-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Cl Co N9 Ni O3, 6[H2O]'
_chemical_formula_sum            'C36 H42 Cl Co N9 Ni O9'
_chemical_formula_weight         897.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   15.380(2)
_cell_length_b                   15.380(2)
_cell_length_c                   10.4419(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2139.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2187
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      23.76
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.677
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0521 before and 0.0360 after correction.
The Ratio of minimum to maximum transmission is 0.6110.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11101
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.012
_diffrn_reflns_theta_max         25.012
_diffrn_reflns_theta_min         2.478
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1988
_reflns_number_total             2512
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0724P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1228
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C11(H11), C2(H2), C4(H4), C10(H10), C3(H3)
2.b Idealised Me refined as rotating group:
 C00J(H00a,H00b,H00c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.666667 0.333333 0.14241(5) 0.0223(2) Uani 1 3 d S T P . .
Co1 Co 0.666667 0.333333 0.48207(6) 0.0266(2) Uani 1 3 d S T P . .
Cl1 Cl 0.666667 0.333333 0.69878(11) 0.0352(3) Uani 1 3 d S T P . .
O004 O 0.70223(14) 0.09340(14) 0.25089(19) 0.0311(5) Uani 1 1 d . . . . .
N2 N 0.64740(16) 0.20840(16) 0.2430(2) 0.0233(5) Uani 1 1 d . . . . .
N1 N 0.76270(17) 0.29793(17) 0.0428(2) 0.0249(5) Uani 1 1 d . . . . .
N3 N 0.56332(18) 0.19087(17) 0.4357(2) 0.0264(6) Uani 1 1 d . . . . .
C7 C 0.5651(2) 0.1505(2) 0.3232(3) 0.0245(6) Uani 1 1 d . . . . .
C6 C 0.7030(2) 0.1688(2) 0.2070(3) 0.0247(6) Uani 1 1 d . . . . .
C5 C 0.7731(2) 0.2249(2) 0.0968(3) 0.0264(6) Uani 1 1 d . . . . .
C1 C 0.8224(2) 0.3474(2) -0.0566(3) 0.0288(7) Uani 1 1 d . . . . .
H1 H 0.815634 0.399553 -0.095466 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4025(2) 0.0050(2) 0.3620(3) 0.0318(7) Uani 1 1 d . . . . .
C8 C 0.4847(2) 0.0587(2) 0.2837(3) 0.0288(7) Uani 1 1 d . . . . .
H8 H 0.486476 0.032806 0.201748 0.035 Uiso 1 1 calc R U . . .
C11 C 0.4837(2) 0.1370(2) 0.5153(3) 0.0312(7) Uani 1 1 d . . . . .
H11 H 0.483544 0.164064 0.597042 0.037 Uiso 1 1 calc R U . . .
C2 C 0.8925(2) 0.3261(2) -0.1048(3) 0.0337(7) Uani 1 1 d . . . . .
H2 H 0.933127 0.362487 -0.175708 0.040 Uiso 1 1 calc R U . . .
C4 C 0.8425(2) 0.1994(2) 0.0536(3) 0.0345(7) Uani 1 1 d . . . . .
H4 H 0.848292 0.147015 0.093619 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4039(2) 0.0454(2) 0.4823(3) 0.0346(7) Uani 1 1 d . . . . .
H10 H 0.350135 0.009811 0.540658 0.041 Uiso 1 1 calc R U . . .
C3 C 0.9031(2) 0.2512(2) -0.0486(3) 0.0381(8) Uani 1 1 d . . . . .
H3 H 0.951608 0.235350 -0.079654 0.046 Uiso 1 1 calc R U . . .
C00J C 0.3152(2) -0.0926(2) 0.3194(4) 0.0451(9) Uani 1 1 d . . . . .
H00A H 0.294471 -0.084811 0.233373 0.068 Uiso 1 1 calc R U . . .
H00B H 0.259167 -0.112721 0.379087 0.068 Uiso 1 1 calc R U . . .
H00C H 0.334731 -0.144271 0.317686 0.068 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 2.077(2) . ?
Ni1 N2 2.077(2) 2_655 ?
Ni1 N2 2.077(2) 3_665 ?
Ni1 N1 2.089(2) . ?
Ni1 N1 2.089(2) 2_655 ?
Ni1 N1 2.089(2) 3_665 ?
Co1 Cl1 2.2628(14) . ?
Co1 N3 2.020(2) . ?
Co1 N3 2.020(2) 2_655 ?
Co1 N3 2.020(2) 3_665 ?
O004 C6 1.242(3) . ?
N2 C7 1.403(3) . ?
N2 C6 1.328(3) . ?
N1 C5 1.337(4) . ?
N1 C1 1.342(3) . ?
N3 C7 1.336(4) . ?
N3 C11 1.365(4) . ?
C7 C8 1.395(4) . ?
C6 C5 1.517(4) . ?
C5 C4 1.384(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.370(4) . ?
C9 C8 1.380(4) . ?
C9 C10 1.396(4) . ?
C9 C00J 1.497(4) . ?
C8 H8 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.371(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.378(4) . ?
C10 H10 0.9500 . ?
C3 H3 0.9500 . ?
C00J H00A 0.9800 . ?
C00J H00B 0.9800 . ?
C00J H00C 0.9800 . ?

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
N2 Ni1 N2 96.69(8) . 2_655 ?
N2 Ni1 N2 96.69(8) . 3_665 ?
N2 Ni1 N2 96.68(8) 2_655 3_665 ?
N2 Ni1 N1 78.64(9) 3_665 3_665 ?
N2 Ni1 N1 174.05(8) . 2_655 ?
N2 Ni1 N1 78.64(9) 2_655 2_655 ?
N2 Ni1 N1 78.64(9) . . ?
N2 Ni1 N1 174.04(8) 2_655 3_665 ?
N2 Ni1 N1 87.57(8) 3_665 2_655 ?
N2 Ni1 N1 174.05(8) 3_665 . ?
N2 Ni1 N1 87.58(8) . 3_665 ?
N2 Ni1 N1 87.58(8) 2_655 . ?
N1 Ni1 N1 97.37(8) . 2_655 ?
N1 Ni1 N1 97.36(8) 3_665 2_655 ?
N1 Ni1 N1 97.37(8) . 3_665 ?
N3 Co1 Cl1 103.88(7) . . ?
N3 Co1 Cl1 103.88(7) 3_665 . ?
N3 Co1 Cl1 103.88(7) 2_655 . ?
N3 Co1 N3 114.44(5) 3_665 . ?
N3 Co1 N3 114.44(5) 2_655 3_665 ?
N3 Co1 N3 114.44(5) 2_655 . ?
C7 N2 Ni1 123.74(18) . . ?
C6 N2 Ni1 117.04(18) . . ?
C6 N2 C7 117.4(2) . . ?
C5 N1 Ni1 114.00(18) . . ?
C5 N1 C1 117.9(2) . . ?
C1 N1 Ni1 127.6(2) . . ?
C7 N3 Co1 121.85(19) . . ?
C7 N3 C11 118.3(3) . . ?
C11 N3 Co1 119.54(19) . . ?
N3 C7 N2 116.8(2) . . ?
N3 C7 C8 121.1(3) . . ?
C8 C7 N2 121.9(3) . . ?
O004 C6 N2 128.1(3) . . ?
O004 C6 C5 118.8(2) . . ?
N2 C6 C5 113.1(2) . . ?
N1 C5 C6 116.6(2) . . ?
N1 C5 C4 122.3(3) . . ?
C4 C5 C6 121.1(3) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(3) . . ?
C2 C1 H1 118.5 . . ?
C8 C9 C10 117.5(3) . . ?
C8 C9 C00J 121.2(3) . . ?
C10 C9 C00J 121.4(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
N3 C11 H11 118.6 . . ?
N3 C11 C10 122.7(3) . . ?
C10 C11 H11 118.6 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 H4 120.6 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.3 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C9 C00J H00A 109.5 . . ?
C9 C00J H00B 109.5 . . ?
C9 C00J H00C 109.5 . . ?
H00A C00J H00B 109.5 . . ?
H00A C00J H00C 109.5 . . ?
H00B C00J H00C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N2 C7 N3 -73.6(3) . . . . ?
Ni1 N2 C7 C8 101.2(3) . . . . ?
Ni1 N2 C6 O004 -178.1(2) . . . . ?
Ni1 N2 C6 C5 0.7(3) . . . . ?
Ni1 N1 C5 C6 9.3(3) . . . . ?
Ni1 N1 C5 C4 -172.1(2) . . . . ?
Ni1 N1 C1 C2 171.0(2) . . . . ?
Co1 N3 C7 N2 5.6(3) . . . . ?
Co1 N3 C7 C8 -169.2(2) . . . . ?
Co1 N3 C11 C10 171.0(2) . . . . ?
O004 C6 C5 N1 172.2(2) . . . . ?
O004 C6 C5 C4 -6.5(4) . . . . ?
N2 C7 C8 C9 -177.2(3) . . . . ?
N2 C6 C5 N1 -6.7(3) . . . . ?
N2 C6 C5 C4 174.6(3) . . . . ?
N1 C5 C4 C3 0.1(4) . . . . ?
N1 C1 C2 C3 -0.4(4) . . . . ?
N3 C7 C8 C9 -2.6(4) . . . . ?
N3 C11 C10 C9 -0.6(4) . . . . ?
C7 N2 C6 O004 -12.8(4) . . . . ?
C7 N2 C6 C5 166.0(2) . . . . ?
C7 N3 C11 C10 -2.8(4) . . . . ?
C6 N2 C7 N3 122.2(3) . . . . ?
C6 N2 C7 C8 -63.0(4) . . . . ?
C6 C5 C4 C3 178.7(3) . . . . ?
C5 N1 C1 C2 0.2(4) . . . . ?
C5 C4 C3 C2 -0.4(5) . . . . ?
C1 N1 C5 C6 -178.6(2) . . . . ?
C1 N1 C5 C4 0.0(4) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C8 C9 C10 C11 2.4(4) . . . . ?
C11 N3 C7 N2 179.2(2) . . . . ?
C11 N3 C7 C8 4.4(4) . . . . ?
C10 C9 C8 C7 -0.9(4) . . . . ?
C00J C9 C8 C7 178.9(3) . . . . ?
C00J C9 C10 C11 -177.4(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 119 electrons were 
found in a volume of 558Å³ in 1 void per unit cell. 
This is consistent with the presence of 
6[H2O] per Asymmetric Unit 
which account for 120 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.325 557.8 118.7 '12 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12sepb
_database_code_depnum_ccdc_archive 'CCDC 2491287'
loop_
_audit_author_name
_audit_author_address
'Narottam Mukhopadhyay'
;IIT Kanpur
India
;
_audit_update_record             
;
2025-12-14 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-12-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H27 Cl N12 Ni O3 Zn, H2 O'
_chemical_formula_sum            'C33 H29 Cl N12 Ni O4 Zn'
_chemical_formula_weight         817.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.385(5)
_cell_length_b                   16.393(5)
_cell_length_c                   22.388(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6747(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.766
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  0.7661
_exptl_absorpt_correction_T_min  0.7661
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33345
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.215
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4638
_reflns_number_total             5960
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'Bruker SAINT PLUS'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR97(Altomare, et. al. 1999)'
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         5960
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+4.8047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1023
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C29(H29),
  C32(H32), C33(H33)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.00166(2) 0.26659(2) 0.74280(2) 0.02056(12) Uani 1 1 d . . . . .
Ni Ni -0.01901(2) 0.24634(2) 0.58447(2) 0.01736(12) Uani 1 1 d . . . . .
Cl Cl 0.01109(5) 0.28108(5) 0.84324(4) 0.0268(2) Uani 1 1 d . . . . .
O1 O 0.09095(13) 0.03425(13) 0.62697(11) 0.0292(6) Uani 1 1 d . . . . .
O2 O -0.22768(12) 0.28707(14) 0.64769(10) 0.0268(5) Uani 1 1 d . . . . .
O3 O 0.12171(14) 0.43705(14) 0.62155(10) 0.0343(6) Uani 1 1 d . . . . .
N1 N -0.05104(14) 0.13219(15) 0.54918(11) 0.0191(6) Uani 1 1 d . . . . .
N2 N -0.10314(15) -0.02784(16) 0.53949(13) 0.0285(7) Uani 1 1 d . . . . .
N3 N 0.04904(13) 0.16772(15) 0.63121(11) 0.0186(6) Uani 1 1 d . . . . .
N4 N 0.10159(15) 0.23584(15) 0.71212(12) 0.0207(6) Uani 1 1 d . . . . .
N5 N -0.09303(14) 0.31866(15) 0.53724(12) 0.0216(6) Uani 1 1 d . . . . .
N6 N -0.19027(17) 0.43995(17) 0.50110(14) 0.0318(7) Uani 1 1 d . . . . .
N7 N -0.10885(14) 0.23985(15) 0.63955(12) 0.0187(6) Uani 1 1 d . . . . .
N8 N -0.07223(14) 0.17782(15) 0.72860(11) 0.0200(6) Uani 1 1 d . . . . .
N9 N 0.07048(14) 0.27054(15) 0.52878(12) 0.0197(6) Uani 1 1 d . . . . .
N10 N 0.20628(15) 0.30317(18) 0.47809(13) 0.0303(7) Uani 1 1 d . . . . .
N11 N 0.02109(15) 0.35249(15) 0.62150(12) 0.0214(6) Uani 1 1 d . . . . .
N12 N -0.03110(15) 0.37856(16) 0.71544(12) 0.0241(6) Uani 1 1 d . . . . .
C1 C -0.10839(18) 0.1140(2) 0.51525(15) 0.0243(8) Uani 1 1 d . . . . .
H1 H -0.132063 0.156255 0.493638 0.029 Uiso 1 1 calc R U . . .
C2 C -0.13432(19) 0.0343(2) 0.51084(16) 0.0279(8) Uani 1 1 d . . . . .
H2 H -0.175668 0.023936 0.486557 0.033 Uiso 1 1 calc R U . . .
C3 C -0.04403(18) -0.00949(19) 0.57218(15) 0.0238(7) Uani 1 1 d . . . . .
H3 H -0.019294 -0.052196 0.592435 0.029 Uiso 1 1 calc R U . . .
C4 C -0.01771(17) 0.07001(19) 0.57743(14) 0.0189(7) Uani 1 1 d . . . . .
C5 C 0.04776(18) 0.08980(19) 0.61451(14) 0.0213(7) Uani 1 1 d . . . . .
C6 C 0.11146(17) 0.19501(18) 0.66090(14) 0.0206(7) Uani 1 1 d . . . . .
C7 C 0.18025(17) 0.18793(19) 0.63578(15) 0.0233(7) Uani 1 1 d . . . . .
H7 H 0.186062 0.158115 0.599705 0.028 Uiso 1 1 calc R U . . .
C8 C 0.24085(18) 0.2236(2) 0.66236(16) 0.0276(8) Uani 1 1 d . . . . .
C9 C 0.31362(19) 0.2233(3) 0.63286(19) 0.0399(10) Uani 1 1 d . . . . .
H9A H 0.343862 0.266634 0.649944 0.060 Uiso 1 1 calc R U . . .
H9B H 0.307652 0.232604 0.589906 0.060 Uiso 1 1 calc R U . . .
H9C H 0.337158 0.170378 0.639369 0.060 Uiso 1 1 calc R U . . .
C10 C 0.22950(19) 0.2623(2) 0.71715(16) 0.0283(8) Uani 1 1 d . . . . .
H10 H 0.269295 0.285558 0.738202 0.034 Uiso 1 1 calc R U . . .
C11 C 0.16059(18) 0.26660(19) 0.74040(15) 0.0227(7) Uani 1 1 d . . . . .
H11 H 0.153979 0.292315 0.778035 0.027 Uiso 1 1 calc R U . . .
C12 C -0.08121(19) 0.36332(19) 0.48834(15) 0.0257(8) Uani 1 1 d . . . . .
H12 H -0.038717 0.353767 0.465232 0.031 Uiso 1 1 calc R U . . .
C13 C -0.12953(19) 0.4231(2) 0.47068(16) 0.0302(8) Uani 1 1 d . . . . .
H13 H -0.119209 0.453509 0.435550 0.036 Uiso 1 1 calc R U . . .
C14 C -0.20189(19) 0.3945(2) 0.54948(15) 0.0277(8) Uani 1 1 d . . . . .
H14 H -0.244917 0.403515 0.572048 0.033 Uiso 1 1 calc R U . . .
C15 C -0.15336(17) 0.33420(18) 0.56843(14) 0.0201(7) Uani 1 1 d . . . . .
C16 C -0.16752(17) 0.28320(19) 0.62347(14) 0.0211(7) Uani 1 1 d . . . . .
C17 C -0.11751(17) 0.17718(18) 0.68090(14) 0.0198(7) Uani 1 1 d . . . . .
C18 C -0.16425(17) 0.11179(19) 0.67099(14) 0.0216(7) Uani 1 1 d . . . . .
H18 H -0.196857 0.113230 0.638094 0.026 Uiso 1 1 calc R U . . .
C19 C -0.16379(18) 0.0449(2) 0.70841(15) 0.0241(8) Uani 1 1 d . . . . .
C20 C -0.2087(2) -0.0295(2) 0.69484(17) 0.0327(9) Uani 1 1 d . . . . .
H20A H -0.250007 -0.014103 0.669524 0.049 Uiso 1 1 calc R U . . .
H20B H -0.226800 -0.053078 0.732230 0.049 Uiso 1 1 calc R U . . .
H20C H -0.178714 -0.069791 0.673916 0.049 Uiso 1 1 calc R U . . .
C21 C -0.11695(19) 0.0462(2) 0.75719(16) 0.0281(8) Uani 1 1 d . . . . .
H21 H -0.115348 0.001501 0.784181 0.034 Uiso 1 1 calc R U . . .
C22 C -0.07315(18) 0.1128(2) 0.76576(15) 0.0247(8) Uani 1 1 d . . . . .
H22 H -0.041841 0.113278 0.799515 0.030 Uiso 1 1 calc R U . . .
C23 C 0.09409(18) 0.22992(18) 0.48123(14) 0.0212(7) Uani 1 1 d . . . . .
H23 H 0.064412 0.188472 0.464337 0.025 Uiso 1 1 calc R U . . .
C24 C 0.16118(18) 0.2468(2) 0.45575(15) 0.0249(8) Uani 1 1 d . . . . .
H24 H 0.175655 0.217274 0.421219 0.030 Uiso 1 1 calc R U . . .
C25 C 0.18167(19) 0.3437(2) 0.52604(15) 0.0291(8) Uani 1 1 d . . . . .
H25 H 0.211944 0.384224 0.543491 0.035 Uiso 1 1 calc R U . . .
C26 C 0.11458(18) 0.32936(18) 0.55106(14) 0.0213(7) Uani 1 1 d . . . . .
C27 C 0.08527(19) 0.37794(19) 0.60225(14) 0.0245(8) Uani 1 1 d . . . . .
C28 C -0.01822(18) 0.4042(2) 0.65939(15) 0.0238(8) Uani 1 1 d . . . . .
C29 C -0.04879(19) 0.47597(19) 0.63788(15) 0.0255(8) Uani 1 1 d . . . . .
H29 H -0.039445 0.492549 0.597949 0.031 Uiso 1 1 calc R U . . .
C30 C -0.09264(19) 0.52343(19) 0.67400(16) 0.0268(8) Uani 1 1 d . . . . .
C31 C -0.1289(2) 0.5996(2) 0.65030(18) 0.0348(9) Uani 1 1 d . . . . .
H31A H -0.092269 0.642410 0.644782 0.052 Uiso 1 1 calc R U . . .
H31B H -0.165701 0.618250 0.678845 0.052 Uiso 1 1 calc R U . . .
H31C H -0.152116 0.587543 0.611915 0.052 Uiso 1 1 calc R U . . .
C32 C -0.1021(2) 0.4984(2) 0.73280(16) 0.0301(8) Uani 1 1 d . . . . .
H32 H -0.129467 0.530961 0.759756 0.036 Uiso 1 1 calc R U . . .
C33 C -0.07168(19) 0.4260(2) 0.75190(16) 0.0280(8) Uani 1 1 d . . . . .
H33 H -0.079499 0.408939 0.791945 0.034 Uiso 1 1 calc R U . . .
O4 O 0.2863(2) 0.4304(2) 0.63577(19) 0.0815(13) Uani 1 1 d G . . . .
H4A H 0.322022 0.430129 0.610240 0.122 Uiso 1 1 d G U . . .
H4B H 0.253928 0.462376 0.619832 0.122 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn Cl 2.2677(10) . ?
Zn N4 2.025(3) . ?
Zn N8 2.016(3) . ?
Zn N12 2.027(3) . ?
Ni N1 2.115(3) . ?
Ni N3 2.079(3) . ?
Ni N5 2.092(3) . ?
Ni N7 2.064(3) . ?
Ni N9 2.102(3) . ?
Ni N11 2.064(3) . ?
O1 C5 1.240(4) . ?
O2 C16 1.234(4) . ?
O3 C27 1.255(4) . ?
N1 C1 1.333(4) . ?
N1 C4 1.347(4) . ?
N2 C2 1.334(4) . ?
N2 C3 1.344(4) . ?
N3 C5 1.331(4) . ?
N3 C6 1.400(4) . ?
N4 C6 1.340(4) . ?
N4 C11 1.354(4) . ?
N5 C12 1.335(4) . ?
N5 C15 1.335(4) . ?
N6 C13 1.337(5) . ?
N6 C14 1.332(4) . ?
N7 C16 1.341(4) . ?
N7 C17 1.392(4) . ?
N8 C17 1.354(4) . ?
N8 C22 1.353(4) . ?
N9 C23 1.329(4) . ?
N9 C26 1.355(4) . ?
N10 C24 1.339(4) . ?
N10 C25 1.341(4) . ?
N11 C27 1.324(4) . ?
N11 C28 1.401(4) . ?
N12 C28 1.345(4) . ?
N12 C33 1.352(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.394(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.395(4) . ?
C4 C5 1.498(4) . ?
C6 C7 1.389(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(5) . ?
C8 C9 1.492(5) . ?
C8 C10 1.397(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.371(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.381(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.398(4) . ?
C15 C16 1.512(4) . ?
C17 C18 1.392(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(4) . ?
C19 C20 1.504(5) . ?
C19 C21 1.391(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.370(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.387(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.375(5) . ?
C26 C27 1.496(5) . ?
C28 C29 1.390(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(5) . ?
C30 C31 1.511(5) . ?
C30 C32 1.390(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.380(5) . ?
C33 H33 0.9500 . ?
O4 H4A 0.8700 . ?
O4 H4B 0.8700 . ?

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
N4 Zn Cl 107.04(8) . . ?
N4 Zn N12 113.11(11) . . ?
N8 Zn Cl 106.47(8) . . ?
N8 Zn N4 112.22(10) . . ?
N8 Zn N12 113.95(11) . . ?
N12 Zn Cl 103.16(8) . . ?
N3 Ni N1 78.88(10) . . ?
N3 Ni N5 175.86(10) . . ?
N3 Ni N9 86.82(10) . . ?
N5 Ni N1 97.56(10) . . ?
N5 Ni N9 95.87(10) . . ?
N7 Ni N1 87.41(10) . . ?
N7 Ni N3 98.56(10) . . ?
N7 Ni N5 79.09(10) . . ?
N7 Ni N9 172.07(10) . . ?
N9 Ni N1 99.40(10) . . ?
N11 Ni N1 174.64(10) . . ?
N11 Ni N3 96.06(10) . . ?
N11 Ni N5 87.57(10) . . ?
N11 Ni N7 95.13(10) . . ?
N11 Ni N9 78.43(10) . . ?
C1 N1 Ni 129.1(2) . . ?
C1 N1 C4 117.3(3) . . ?
C4 N1 Ni 111.6(2) . . ?
C2 N2 C3 116.0(3) . . ?
C5 N3 Ni 116.3(2) . . ?
C5 N3 C6 117.0(3) . . ?
C6 N3 Ni 122.30(19) . . ?
C6 N4 Zn 122.5(2) . . ?
C6 N4 C11 118.5(3) . . ?
C11 N4 Zn 118.4(2) . . ?
C12 N5 Ni 128.3(2) . . ?
C12 N5 C15 117.4(3) . . ?
C15 N5 Ni 112.6(2) . . ?
C14 N6 C13 115.7(3) . . ?
C16 N7 Ni 117.1(2) . . ?
C16 N7 C17 118.5(3) . . ?
C17 N7 Ni 121.8(2) . . ?
C17 N8 Zn 123.0(2) . . ?
C22 N8 Zn 118.7(2) . . ?
C22 N8 C17 118.1(3) . . ?
C23 N9 Ni 129.5(2) . . ?
C23 N9 C26 117.1(3) . . ?
C26 N9 Ni 112.6(2) . . ?
C24 N10 C25 115.6(3) . . ?
C27 N11 Ni 117.0(2) . . ?
C27 N11 C28 117.8(3) . . ?
C28 N11 Ni 124.7(2) . . ?
C28 N12 Zn 120.9(2) . . ?
C28 N12 C33 118.7(3) . . ?
C33 N12 Zn 120.2(2) . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.3(3) . . ?
C2 C1 H1 119.3 . . ?
N2 C2 C1 122.4(3) . . ?
N2 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
N2 C3 H3 118.8 . . ?
N2 C3 C4 122.4(3) . . ?
C4 C3 H3 118.8 . . ?
N1 C4 C3 120.6(3) . . ?
N1 C4 C5 117.5(3) . . ?
C3 C4 C5 121.9(3) . . ?
O1 C5 N3 129.1(3) . . ?
O1 C5 C4 118.7(3) . . ?
N3 C5 C4 112.2(3) . . ?
N4 C6 N3 117.1(3) . . ?
N4 C6 C7 120.8(3) . . ?
C7 C6 N3 121.8(3) . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.4(3) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C9 121.8(3) . . ?
C7 C8 C10 116.5(3) . . ?
C10 C8 C9 121.6(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10 120.2 . . ?
C11 C10 C8 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
N4 C11 C10 122.9(3) . . ?
N4 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
N5 C12 H12 119.3 . . ?
N5 C12 C13 121.3(3) . . ?
C13 C12 H12 119.3 . . ?
N6 C13 C12 122.5(3) . . ?
N6 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
N6 C14 H14 118.7 . . ?
N6 C14 C15 122.7(3) . . ?
C15 C14 H14 118.7 . . ?
N5 C15 C14 120.4(3) . . ?
N5 C15 C16 117.6(3) . . ?
C14 C15 C16 121.9(3) . . ?
O2 C16 N7 129.1(3) . . ?
O2 C16 C15 119.0(3) . . ?
N7 C16 C15 111.9(3) . . ?
N8 C17 N7 116.6(3) . . ?
N8 C17 C18 120.8(3) . . ?
C18 C17 N7 122.2(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 121.2(3) . . ?
C18 C19 C21 117.9(3) . . ?
C21 C19 C20 120.7(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21 120.5 . . ?
C22 C21 C19 119.1(3) . . ?
C22 C21 H21 120.5 . . ?
N8 C22 C21 123.3(3) . . ?
N8 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
N9 C23 H23 119.3 . . ?
N9 C23 C24 121.4(3) . . ?
C24 C23 H23 119.3 . . ?
N10 C24 C23 122.3(3) . . ?
N10 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
N10 C25 H25 118.5 . . ?
N10 C25 C26 122.9(3) . . ?
C26 C25 H25 118.5 . . ?
N9 C26 C25 120.6(3) . . ?
N9 C26 C27 116.4(3) . . ?
C25 C26 C27 122.9(3) . . ?
O3 C27 N11 127.4(3) . . ?
O3 C27 C26 118.9(3) . . ?
N11 C27 C26 113.7(3) . . ?
N12 C28 N11 117.8(3) . . ?
N12 C28 C29 121.1(3) . . ?
C29 C28 N11 120.8(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C31 121.1(3) . . ?
C29 C30 C32 117.5(3) . . ?
C32 C30 C31 121.4(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32 120.1 . . ?
C33 C32 C30 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
N12 C33 C32 122.1(3) . . ?
N12 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
H4A O4 H4B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn N4 C6 N3 -5.3(4) . . . . ?
Zn N4 C6 C7 168.2(2) . . . . ?
Zn N4 C11 C10 -167.6(3) . . . . ?
Zn N8 C17 N7 2.7(4) . . . . ?
Zn N8 C17 C18 175.7(2) . . . . ?
Zn N8 C22 C21 -174.4(3) . . . . ?
Zn N12 C28 N11 -2.6(4) . . . . ?
Zn N12 C28 C29 171.3(2) . . . . ?
Zn N12 C33 C32 -172.4(3) . . . . ?
Ni N1 C1 C2 -160.0(3) . . . . ?
Ni N1 C4 C3 163.5(2) . . . . ?
Ni N1 C4 C5 -16.2(3) . . . . ?
Ni N3 C5 O1 165.8(3) . . . . ?
Ni N3 C5 C4 -16.6(3) . . . . ?
Ni N3 C6 N4 74.3(3) . . . . ?
Ni N3 C6 C7 -99.1(3) . . . . ?
Ni N5 C12 C13 -163.7(2) . . . . ?
Ni N5 C15 C14 166.8(2) . . . . ?
Ni N5 C15 C16 -14.6(3) . . . . ?
Ni N7 C16 O2 177.4(3) . . . . ?
Ni N7 C16 C15 -4.0(3) . . . . ?
Ni N7 C17 N8 70.2(3) . . . . ?
Ni N7 C17 C18 -102.7(3) . . . . ?
Ni N9 C23 C24 -169.0(2) . . . . ?
Ni N9 C26 C25 169.1(2) . . . . ?
Ni N9 C26 C27 -12.5(3) . . . . ?
Ni N11 C27 O3 -174.5(3) . . . . ?
Ni N11 C27 C26 6.5(4) . . . . ?
Ni N11 C28 N12 72.6(4) . . . . ?
Ni N11 C28 C29 -101.3(3) . . . . ?
N1 C1 C2 N2 -0.7(5) . . . . ?
N1 C4 C5 O1 -160.0(3) . . . . ?
N1 C4 C5 N3 22.1(4) . . . . ?
N2 C3 C4 N1 -0.3(5) . . . . ?
N2 C3 C4 C5 179.3(3) . . . . ?
N3 C6 C7 C8 172.4(3) . . . . ?
N4 C6 C7 C8 -0.8(5) . . . . ?
N5 C12 C13 N6 0.1(5) . . . . ?
N5 C15 C16 O2 -168.7(3) . . . . ?
N5 C15 C16 N7 12.6(4) . . . . ?
N6 C14 C15 N5 -1.4(5) . . . . ?
N6 C14 C15 C16 -180.0(3) . . . . ?
N7 C17 C18 C19 170.4(3) . . . . ?
N8 C17 C18 C19 -2.2(5) . . . . ?
N9 C23 C24 N10 1.4(5) . . . . ?
N9 C26 C27 O3 -174.7(3) . . . . ?
N9 C26 C27 N11 4.3(4) . . . . ?
N10 C25 C26 N9 2.0(5) . . . . ?
N10 C25 C26 C27 -176.2(3) . . . . ?
N11 C28 C29 C30 174.5(3) . . . . ?
N12 C28 C29 C30 0.8(5) . . . . ?
C1 N1 C4 C3 -1.7(5) . . . . ?
C1 N1 C4 C5 178.7(3) . . . . ?
C2 N2 C3 C4 1.7(5) . . . . ?
C3 N2 C2 C1 -1.3(5) . . . . ?
C3 C4 C5 O1 20.4(5) . . . . ?
C3 C4 C5 N3 -157.5(3) . . . . ?
C4 N1 C1 C2 2.2(5) . . . . ?
C5 N3 C6 N4 -130.1(3) . . . . ?
C5 N3 C6 C7 56.5(4) . . . . ?
C6 N3 C5 O1 8.7(5) . . . . ?
C6 N3 C5 C4 -173.7(3) . . . . ?
C6 N4 C11 C10 4.2(5) . . . . ?
C6 C7 C8 C9 -174.0(3) . . . . ?
C6 C7 C8 C10 3.8(5) . . . . ?
C7 C8 C10 C11 -2.9(5) . . . . ?
C8 C10 C11 N4 -1.1(5) . . . . ?
C9 C8 C10 C11 174.9(3) . . . . ?
C11 N4 C6 N3 -176.7(3) . . . . ?
C11 N4 C6 C7 -3.2(4) . . . . ?
C12 N5 C15 C14 0.7(4) . . . . ?
C12 N5 C15 C16 179.3(3) . . . . ?
C13 N6 C14 C15 1.3(5) . . . . ?
C14 N6 C13 C12 -0.7(5) . . . . ?
C14 C15 C16 O2 10.0(5) . . . . ?
C14 C15 C16 N7 -168.8(3) . . . . ?
C15 N5 C12 C13 -0.1(5) . . . . ?
C16 N7 C17 N8 -128.4(3) . . . . ?
C16 N7 C17 C18 58.7(4) . . . . ?
C17 N7 C16 O2 15.2(5) . . . . ?
C17 N7 C16 C15 -166.2(3) . . . . ?
C17 N8 C22 C21 0.7(5) . . . . ?
C17 C18 C19 C20 -174.0(3) . . . . ?
C17 C18 C19 C21 2.0(5) . . . . ?
C18 C19 C21 C22 -0.6(5) . . . . ?
C19 C21 C22 N8 -0.8(5) . . . . ?
C20 C19 C21 C22 175.5(3) . . . . ?
C22 N8 C17 N7 -172.2(3) . . . . ?
C22 N8 C17 C18 0.8(4) . . . . ?
C23 N9 C26 C25 -2.0(4) . . . . ?
C23 N9 C26 C27 176.4(3) . . . . ?
C24 N10 C25 C26 -0.2(5) . . . . ?
C25 N10 C24 C23 -1.5(5) . . . . ?
C25 C26 C27 O3 3.6(5) . . . . ?
C25 C26 C27 N11 -177.4(3) . . . . ?
C26 N9 C23 C24 0.3(4) . . . . ?
C27 N11 C28 N12 -115.9(3) . . . . ?
C27 N11 C28 C29 70.2(4) . . . . ?
C28 N11 C27 O3 13.3(5) . . . . ?
C28 N11 C27 C26 -165.7(3) . . . . ?
C28 N12 C33 C32 2.1(5) . . . . ?
C28 C29 C30 C31 -177.3(3) . . . . ?
C28 C29 C30 C32 2.7(5) . . . . ?
C29 C30 C32 C33 -3.7(5) . . . . ?
C30 C32 C33 N12 1.4(5) . . . . ?
C31 C30 C32 C33 176.2(3) . . . . ?
C33 N12 C28 N11 -177.1(3) . . . . ?
C33 N12 C28 C29 -3.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12sepd
_database_code_depnum_ccdc_archive 'CCDC 2491285'
loop_
_audit_author_name
_audit_author_address
'Narottam Mukhopadhyay'
;IIT Kanpur
India
;
_audit_update_record             
;
2025-12-14 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-12-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H27 Cl Co N12 O3 Zn, H2 O'
_chemical_formula_sum            'C33 H29 Cl Co N12 O4 Zn'
_chemical_formula_weight         817.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.578(5)
_cell_length_b                   16.484(5)
_cell_length_c                   22.217(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6804(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6019
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_T_max  0.8785
_exptl_absorpt_correction_T_min  0.7768
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33577
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.192
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4164
_reflns_number_total             6014
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'Bruker SAINT PLUS'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6014
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²+0.9049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1213
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
3. Others
 Fixed Sof: O4(0.85) H4A(0.85) H4B(0.85) O5(0.15) H5A(0.15) H5B(0.15)
4.a Free rotating group:
 O4(H4A,H4B), O5(H5A,H5B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C29(H29),
  C32(H32), C33(H33)
4.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.00059(3) 0.26596(3) 0.24200(2) 0.02483(15) Uani 1 1 d . . . . .
Co Co -0.01913(3) 0.24572(3) 0.08321(2) 0.02149(16) Uani 1 1 d . . . . .
Cl Cl 0.00885(6) 0.27936(7) 0.34326(4) 0.0314(3) Uani 1 1 d . . . . .
O1 O 0.09111(17) 0.03328(16) 0.12622(13) 0.0333(8) Uani 1 1 d . . . . .
O2 O -0.22650(16) 0.28911(17) 0.14794(12) 0.0298(7) Uani 1 1 d . . . . .
O3 O 0.12183(18) 0.43573(17) 0.12218(13) 0.0399(8) Uani 1 1 d . . . . .
N1 N -0.05090(18) 0.12899(18) 0.04845(14) 0.0214(8) Uani 1 1 d . . . . .
N2 N -0.1029(2) -0.0302(2) 0.04149(16) 0.0316(9) Uani 1 1 d . . . . .
N3 N 0.04940(18) 0.16606(18) 0.13039(14) 0.0213(8) Uani 1 1 d . . . . .
N4 N 0.09987(19) 0.23563(18) 0.21154(14) 0.0240(8) Uani 1 1 d . . . . .
N5 N -0.09455(19) 0.31951(19) 0.03545(14) 0.0253(8) Uani 1 1 d . . . . .
N6 N -0.1911(2) 0.4406(2) -0.00004(17) 0.0360(9) Uani 1 1 d . . . . .
N7 N -0.10998(18) 0.24000(18) 0.13845(14) 0.0220(8) Uani 1 1 d . . . . .
N8 N -0.07252(18) 0.17787(19) 0.22769(14) 0.0240(8) Uani 1 1 d . . . . .
N9 N 0.07225(18) 0.27152(18) 0.02704(14) 0.0224(8) Uani 1 1 d . . . . .
N10 N 0.2078(2) 0.3043(2) -0.02193(16) 0.0347(9) Uani 1 1 d . . . . .
N11 N 0.02139(19) 0.35286(19) 0.11974(14) 0.0244(8) Uani 1 1 d . . . . .
N12 N -0.0307(2) 0.37795(19) 0.21498(15) 0.0274(8) Uani 1 1 d . . . . .
C1 C -0.1087(2) 0.1098(2) 0.01561(18) 0.0268(10) Uani 1 1 d . . . . .
H1 H -0.132823 0.151330 -0.006123 0.032 Uiso 1 1 calc R U . . .
C2 C -0.1345(2) 0.0312(3) 0.01234(19) 0.0314(11) Uani 1 1 d . . . . .
H2 H -0.176026 0.020522 -0.011360 0.038 Uiso 1 1 calc R U . . .
C3 C -0.0444(2) -0.0112(2) 0.07365(19) 0.0285(10) Uani 1 1 d . . . . .
H3 H -0.020082 -0.052987 0.094919 0.034 Uiso 1 1 calc R U . . .
C4 C -0.0179(2) 0.0674(2) 0.07708(17) 0.0221(9) Uani 1 1 d . . . . .
C5 C 0.0477(2) 0.0879(2) 0.11410(17) 0.0251(10) Uani 1 1 d . . . . .
C6 C 0.1110(2) 0.1936(2) 0.16020(17) 0.0218(9) Uani 1 1 d . . . . .
C7 C 0.1794(2) 0.1863(2) 0.13634(18) 0.0263(10) Uani 1 1 d . . . . .
H7 H 0.186157 0.155243 0.100750 0.032 Uiso 1 1 calc R U . . .
C8 C 0.2383(2) 0.2232(3) 0.1632(2) 0.0321(11) Uani 1 1 d . . . . .
C9 C 0.3111(2) 0.2224(3) 0.1341(2) 0.0456(13) Uani 1 1 d . . . . .
H9A H 0.335426 0.171140 0.143251 0.068 Uiso 1 1 calc R U . . .
H9B H 0.339835 0.267726 0.149537 0.068 Uiso 1 1 calc R U . . .
H9C H 0.305666 0.227909 0.090381 0.068 Uiso 1 1 calc R U . . .
C10 C 0.2262(3) 0.2629(3) 0.2176(2) 0.0336(11) Uani 1 1 d . . . . .
H10 H 0.265127 0.286843 0.238921 0.040 Uiso 1 1 calc R U . . .
C11 C 0.1582(2) 0.2672(2) 0.24004(18) 0.0265(10) Uani 1 1 d . . . . .
H11 H 0.151091 0.293640 0.277573 0.032 Uiso 1 1 calc R U . . .
C12 C -0.0837(3) 0.3636(2) -0.01428(18) 0.0310(11) Uani 1 1 d . . . . .
H12 H -0.042648 0.353222 -0.038581 0.037 Uiso 1 1 calc R U . . .
C13 C -0.1312(3) 0.4238(3) -0.0308(2) 0.0360(12) Uani 1 1 d . . . . .
H13 H -0.120833 0.454941 -0.065713 0.043 Uiso 1 1 calc R U . . .
C14 C -0.2019(2) 0.3943(2) 0.04936(19) 0.0317(11) Uani 1 1 d . . . . .
H14 H -0.244144 0.402843 0.072644 0.038 Uiso 1 1 calc R U . . .
C15 C -0.1539(2) 0.3350(2) 0.06732(18) 0.0243(10) Uani 1 1 d . . . . .
C16 C -0.1675(2) 0.2845(2) 0.12280(18) 0.0234(9) Uani 1 1 d . . . . .
C17 C -0.1185(2) 0.1777(2) 0.18033(17) 0.0216(9) Uani 1 1 d . . . . .
C18 C -0.1658(2) 0.1132(2) 0.17094(18) 0.0255(10) Uani 1 1 d . . . . .
H18 H -0.199238 0.115544 0.138607 0.031 Uiso 1 1 calc R U . . .
C19 C -0.1648(2) 0.0460(2) 0.20801(18) 0.0256(10) Uani 1 1 d . . . . .
C20 C -0.2100(3) -0.0271(2) 0.1951(2) 0.0373(12) Uani 1 1 d . . . . .
H20A H -0.252724 -0.010825 0.172285 0.056 Uiso 1 1 calc R U . . .
H20B H -0.224851 -0.052210 0.233133 0.056 Uiso 1 1 calc R U . . .
H20C H -0.181962 -0.066180 0.171530 0.056 Uiso 1 1 calc R U . . .
C21 C -0.1171(2) 0.0468(3) 0.2566(2) 0.0329(11) Uani 1 1 d . . . . .
H21 H -0.114809 0.002075 0.283496 0.040 Uiso 1 1 calc R U . . .
C22 C -0.0738(2) 0.1127(2) 0.26510(18) 0.0286(10) Uani 1 1 d . . . . .
H22 H -0.042872 0.113084 0.299118 0.034 Uiso 1 1 calc R U . . .
C23 C 0.0969(2) 0.2312(2) -0.02047(17) 0.0241(10) Uani 1 1 d . . . . .
H23 H 0.068154 0.189800 -0.038038 0.029 Uiso 1 1 calc R U . . .
C24 C 0.1638(2) 0.2484(2) -0.04481(18) 0.0285(10) Uani 1 1 d . . . . .
H24 H 0.179066 0.219017 -0.079335 0.034 Uiso 1 1 calc R U . . .
C25 C 0.1823(2) 0.3442(3) 0.02622(19) 0.0318(11) Uani 1 1 d . . . . .
H25 H 0.211889 0.384333 0.044445 0.038 Uiso 1 1 calc R U . . .
C26 C 0.1154(2) 0.3299(2) 0.05039(17) 0.0255(10) Uani 1 1 d . . . . .
C27 C 0.0857(3) 0.3780(2) 0.10207(18) 0.0288(11) Uani 1 1 d . . . . .
C28 C -0.0176(2) 0.4042(2) 0.15871(18) 0.0257(10) Uani 1 1 d . . . . .
C29 C -0.0476(2) 0.4762(2) 0.13730(19) 0.0280(10) Uani 1 1 d . . . . .
H29 H -0.038029 0.493171 0.097234 0.034 Uiso 1 1 calc R U . . .
C30 C -0.0912(2) 0.5231(2) 0.1739(2) 0.0294(11) Uani 1 1 d . . . . .
C31 C -0.1263(3) 0.5993(2) 0.1497(2) 0.0367(12) Uani 1 1 d . . . . .
H31A H -0.089550 0.641162 0.143648 0.055 Uiso 1 1 calc R U . . .
H31B H -0.162256 0.618823 0.178542 0.055 Uiso 1 1 calc R U . . .
H31C H -0.149801 0.587273 0.111221 0.055 Uiso 1 1 calc R U . . .
C32 C -0.1010(3) 0.4970(3) 0.2323(2) 0.0333(11) Uani 1 1 d . . . . .
H32 H -0.128451 0.528833 0.259534 0.040 Uiso 1 1 calc R U . . .
C33 C -0.0710(2) 0.4249(3) 0.25134(19) 0.0310(11) Uani 1 1 d . . . . .
H33 H -0.079085 0.407674 0.291596 0.037 Uiso 1 1 calc R U . . .
O4 O 0.2844(3) 0.4312(3) 0.1378(3) 0.0643(15) Uani 0.85 1 d G . P A 1
H4A H 0.313767 0.464250 0.119613 0.097 Uiso 0.85 1 d G U P A 1
H4B H 0.244369 0.458264 0.140775 0.097 Uiso 0.85 1 d G U P A 1
O5 O 0.3184(12) 0.4190(13) 0.1121(10) 0.023(5) Uani 0.15 1 d G U P B 2
H5A H 0.301042 0.421110 0.075778 0.034 Uiso 0.15 1 d G U P B 2
H5B H 0.365179 0.419517 0.110578 0.034 Uiso 0.15 1 d G U P B 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
Zn Cl 2.2658(12) . ?
Zn N4 2.027(4) . ?
Zn N8 2.014(3) . ?
Zn N12 2.026(3) . ?
Co N1 2.156(3) . ?
Co N3 2.108(3) . ?
Co N5 2.138(3) . ?
Co N7 2.089(3) . ?
Co N9 2.149(3) . ?
Co N11 2.084(3) . ?
O1 C5 1.238(5) . ?
O2 C16 1.233(5) . ?
O3 C27 1.247(5) . ?
N1 C1 1.337(5) . ?
N1 C4 1.346(5) . ?
N2 C2 1.338(5) . ?
N2 C3 1.339(5) . ?
N3 C5 1.339(5) . ?
N3 C6 1.398(5) . ?
N4 C6 1.351(5) . ?
N4 C11 1.359(5) . ?
N5 C12 1.338(5) . ?
N5 C15 1.334(5) . ?
N6 C13 1.335(6) . ?
N6 C14 1.352(5) . ?
N7 C16 1.341(5) . ?
N7 C17 1.395(5) . ?
N8 C17 1.355(5) . ?
N8 C22 1.358(5) . ?
N9 C23 1.329(5) . ?
N9 C26 1.355(5) . ?
N10 C24 1.332(5) . ?
N10 C25 1.342(5) . ?
N11 C27 1.324(5) . ?
N11 C28 1.411(5) . ?
N12 C28 1.345(5) . ?
N12 C33 1.345(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(6) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.388(5) . ?
C4 C5 1.509(6) . ?
C6 C7 1.381(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(6) . ?
C8 C9 1.499(6) . ?
C8 C10 1.394(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.360(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.378(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.383(5) . ?
C15 C16 1.509(5) . ?
C17 C18 1.396(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(5) . ?
C19 C20 1.496(6) . ?
C19 C21 1.397(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.364(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.385(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.374(6) . ?
C26 C27 1.501(6) . ?
C28 C29 1.394(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(6) . ?
C30 C31 1.514(5) . ?
C30 C32 1.379(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.380(6) . ?
C33 H33 0.9500 . ?
O4 H4A 0.8701 . ?
O4 H4B 0.8700 . ?
O5 H5A 0.8699 . ?
O5 H5B 0.8701 . ?

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
N4 Zn Cl 107.08(10) . . ?
N8 Zn Cl 105.83(10) . . ?
N8 Zn N4 112.53(13) . . ?
N8 Zn N12 114.62(14) . . ?
N12 Zn Cl 102.99(10) . . ?
N12 Zn N4 112.77(14) . . ?
N3 Co N1 77.73(12) . . ?
N3 Co N5 175.73(13) . . ?
N3 Co N9 86.27(12) . . ?
N5 Co N1 98.67(12) . . ?
N5 Co N9 96.72(13) . . ?
N7 Co N1 87.07(12) . . ?
N7 Co N3 99.65(12) . . ?
N7 Co N5 77.74(13) . . ?
N7 Co N9 171.17(12) . . ?
N9 Co N1 100.65(12) . . ?
N11 Co N1 174.08(13) . . ?
N11 Co N3 96.66(13) . . ?
N11 Co N5 87.01(13) . . ?
N11 Co N7 95.82(13) . . ?
N11 Co N9 76.89(13) . . ?
C1 N1 Co 128.8(3) . . ?
C1 N1 C4 116.5(3) . . ?
C4 N1 Co 112.3(3) . . ?
C2 N2 C3 115.9(4) . . ?
C5 N3 Co 116.8(3) . . ?
C5 N3 C6 117.3(3) . . ?
C6 N3 Co 121.9(2) . . ?
C6 N4 Zn 123.2(3) . . ?
C6 N4 C11 117.9(4) . . ?
C11 N4 Zn 118.4(3) . . ?
C12 N5 Co 128.3(3) . . ?
C15 N5 Co 112.7(3) . . ?
C15 N5 C12 117.3(4) . . ?
C13 N6 C14 115.0(4) . . ?
C16 N7 Co 117.8(3) . . ?
C16 N7 C17 119.0(3) . . ?
C17 N7 Co 121.1(3) . . ?
C17 N8 Zn 123.3(3) . . ?
C17 N8 C22 117.5(3) . . ?
C22 N8 Zn 119.1(3) . . ?
C23 N9 Co 129.4(3) . . ?
C23 N9 C26 117.1(4) . . ?
C26 N9 Co 112.7(3) . . ?
C24 N10 C25 115.3(4) . . ?
C27 N11 Co 118.4(3) . . ?
C27 N11 C28 117.2(3) . . ?
C28 N11 Co 124.2(3) . . ?
C28 N12 Zn 121.1(3) . . ?
C28 N12 C33 118.3(4) . . ?
C33 N12 Zn 120.3(3) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 121.9(4) . . ?
C2 C1 H1 119.0 . . ?
N2 C2 C1 122.1(4) . . ?
N2 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
N2 C3 H3 118.8 . . ?
N2 C3 C4 122.5(4) . . ?
C4 C3 H3 118.8 . . ?
N1 C4 C3 121.1(4) . . ?
N1 C4 C5 117.2(3) . . ?
C3 C4 C5 121.7(4) . . ?
O1 C5 N3 128.8(4) . . ?
O1 C5 C4 118.8(4) . . ?
N3 C5 C4 112.4(4) . . ?
N4 C6 N3 116.1(4) . . ?
N4 C6 C7 120.7(4) . . ?
C7 C6 N3 122.9(4) . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.5(4) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C9 121.5(4) . . ?
C7 C8 C10 116.8(4) . . ?
C10 C8 C9 121.6(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10 120.2 . . ?
C11 C10 C8 119.5(4) . . ?
C11 C10 H10 120.2 . . ?
N4 C11 C10 123.4(4) . . ?
N4 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
N5 C12 H12 119.5 . . ?
N5 C12 C13 121.0(4) . . ?
C13 C12 H12 119.5 . . ?
N6 C13 C12 123.1(4) . . ?
N6 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
N6 C14 H14 118.7 . . ?
N6 C14 C15 122.5(4) . . ?
C15 C14 H14 118.7 . . ?
N5 C15 C14 121.0(4) . . ?
N5 C15 C16 117.8(3) . . ?
C14 C15 C16 121.2(4) . . ?
O2 C16 N7 128.7(4) . . ?
O2 C16 C15 119.0(4) . . ?
N7 C16 C15 112.3(4) . . ?
N7 C17 C18 122.2(4) . . ?
N8 C17 N7 116.4(3) . . ?
N8 C17 C18 121.0(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 121.6(4) . . ?
C18 C19 C21 117.5(4) . . ?
C21 C19 C20 120.8(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21 120.4 . . ?
C22 C21 C19 119.2(4) . . ?
C22 C21 H21 120.4 . . ?
N8 C22 C21 123.8(4) . . ?
N8 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
N9 C23 H23 119.4 . . ?
N9 C23 C24 121.1(4) . . ?
C24 C23 H23 119.4 . . ?
N10 C24 C23 122.9(4) . . ?
N10 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
N10 C25 H25 118.5 . . ?
N10 C25 C26 123.1(4) . . ?
C26 C25 H25 118.5 . . ?
N9 C26 C25 120.5(4) . . ?
N9 C26 C27 116.8(4) . . ?
C25 C26 C27 122.7(4) . . ?
O3 C27 N11 128.2(4) . . ?
O3 C27 C26 118.7(4) . . ?
N11 C27 C26 113.1(4) . . ?
N12 C28 N11 118.0(4) . . ?
N12 C28 C29 121.2(4) . . ?
C29 C28 N11 120.4(4) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C31 120.4(4) . . ?
C32 C30 C29 117.1(4) . . ?
C32 C30 C31 122.5(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32 119.8 . . ?
C30 C32 C33 120.3(4) . . ?
C33 C32 H32 119.8 . . ?
N12 C33 C32 122.4(4) . . ?
N12 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
H4A O4 H4B 104.5 . . ?
H5A O5 H5B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn N4 C6 N3 -4.6(5) . . . . ?
Zn N4 C6 C7 169.1(3) . . . . ?
Zn N4 C11 C10 -168.1(3) . . . . ?
Zn N8 C17 N7 4.1(5) . . . . ?
Zn N8 C17 C18 176.9(3) . . . . ?
Zn N8 C22 C21 -174.5(3) . . . . ?
Zn N12 C28 N11 -2.6(5) . . . . ?
Zn N12 C28 C29 170.9(3) . . . . ?
Zn N12 C33 C32 -171.8(3) . . . . ?
Co N1 C1 C2 -159.2(3) . . . . ?
Co N1 C4 C3 162.1(3) . . . . ?
Co N1 C4 C5 -16.4(4) . . . . ?
Co N3 C5 O1 164.9(4) . . . . ?
Co N3 C5 C4 -16.3(4) . . . . ?
Co N3 C6 N4 72.8(4) . . . . ?
Co N3 C6 C7 -100.7(4) . . . . ?
Co N5 C12 C13 -162.9(3) . . . . ?
Co N5 C15 C14 166.8(3) . . . . ?
Co N5 C15 C16 -14.4(4) . . . . ?
Co N7 C16 O2 178.6(3) . . . . ?
Co N7 C16 C15 -2.5(4) . . . . ?
Co N7 C17 N8 68.3(4) . . . . ?
Co N7 C17 C18 -104.4(4) . . . . ?
Co N9 C23 C24 -168.4(3) . . . . ?
Co N9 C26 C25 168.7(3) . . . . ?
Co N9 C26 C27 -12.7(4) . . . . ?
Co N11 C27 O3 -173.0(3) . . . . ?
Co N11 C27 C26 8.4(5) . . . . ?
Co N11 C28 N12 70.7(4) . . . . ?
Co N11 C28 C29 -102.9(4) . . . . ?
N1 C1 C2 N2 -0.4(7) . . . . ?
N1 C4 C5 O1 -159.1(4) . . . . ?
N1 C4 C5 N3 22.0(5) . . . . ?
N2 C3 C4 N1 0.9(6) . . . . ?
N2 C3 C4 C5 179.3(4) . . . . ?
N3 C6 C7 C8 171.6(4) . . . . ?
N4 C6 C7 C8 -1.6(6) . . . . ?
N5 C12 C13 N6 -2.0(7) . . . . ?
N5 C15 C16 O2 -169.4(4) . . . . ?
N5 C15 C16 N7 11.5(5) . . . . ?
N6 C14 C15 N5 -1.4(6) . . . . ?
N6 C14 C15 C16 179.9(4) . . . . ?
N7 C17 C18 C19 169.3(4) . . . . ?
N8 C17 C18 C19 -3.1(6) . . . . ?
N9 C23 C24 N10 1.4(6) . . . . ?
N9 C26 C27 O3 -175.3(4) . . . . ?
N9 C26 C27 N11 3.4(5) . . . . ?
N10 C25 C26 N9 2.0(6) . . . . ?
N10 C25 C26 C27 -176.5(4) . . . . ?
N11 C28 C29 C30 174.2(4) . . . . ?
N12 C28 C29 C30 0.8(6) . . . . ?
C1 N1 C4 C3 -1.8(6) . . . . ?
C1 N1 C4 C5 179.7(3) . . . . ?
C2 N2 C3 C4 0.3(6) . . . . ?
C3 N2 C2 C1 -0.6(6) . . . . ?
C3 C4 C5 O1 22.5(6) . . . . ?
C3 C4 C5 N3 -156.4(4) . . . . ?
C4 N1 C1 C2 1.6(6) . . . . ?
C5 N3 C6 N4 -130.3(4) . . . . ?
C5 N3 C6 C7 56.1(5) . . . . ?
C6 N3 C5 O1 6.9(6) . . . . ?
C6 N3 C5 C4 -174.3(3) . . . . ?
C6 N4 C11 C10 4.2(6) . . . . ?
C6 C7 C8 C9 -173.7(4) . . . . ?
C6 C7 C8 C10 4.6(6) . . . . ?
C7 C8 C10 C11 -3.2(6) . . . . ?
C8 C10 C11 N4 -1.2(7) . . . . ?
C9 C8 C10 C11 175.1(4) . . . . ?
C11 N4 C6 N3 -176.5(3) . . . . ?
C11 N4 C6 C7 -2.8(5) . . . . ?
C12 N5 C15 C14 0.0(6) . . . . ?
C12 N5 C15 C16 178.8(3) . . . . ?
C13 N6 C14 C15 1.1(6) . . . . ?
C14 N6 C13 C12 0.6(6) . . . . ?
C14 C15 C16 O2 9.4(6) . . . . ?
C14 C15 C16 N7 -169.7(4) . . . . ?
C15 N5 C12 C13 1.6(6) . . . . ?
C16 N7 C17 N8 -128.4(4) . . . . ?
C16 N7 C17 C18 58.9(5) . . . . ?
C17 N7 C16 O2 14.7(6) . . . . ?
C17 N7 C16 C15 -166.3(3) . . . . ?
C17 N8 C22 C21 1.9(6) . . . . ?
C17 C18 C19 C20 -173.9(4) . . . . ?
C17 C18 C19 C21 2.9(6) . . . . ?
C18 C19 C21 C22 -0.5(6) . . . . ?
C19 C21 C22 N8 -2.0(7) . . . . ?
C20 C19 C21 C22 176.4(4) . . . . ?
C22 N8 C17 N7 -172.2(3) . . . . ?
C22 N8 C17 C18 0.6(5) . . . . ?
C23 N9 C26 C25 -1.6(5) . . . . ?
C23 N9 C26 C27 177.0(3) . . . . ?
C24 N10 C25 C26 -0.7(6) . . . . ?
C25 N10 C24 C23 -1.0(6) . . . . ?
C25 C26 C27 O3 3.2(6) . . . . ?
C25 C26 C27 N11 -178.0(4) . . . . ?
C26 N9 C23 C24 0.0(5) . . . . ?
C27 N11 C28 N12 -114.5(4) . . . . ?
C27 N11 C28 C29 71.9(5) . . . . ?
C28 N11 C27 O3 12.0(6) . . . . ?
C28 N11 C27 C26 -166.7(3) . . . . ?
C28 N12 C33 C32 2.2(6) . . . . ?
C28 C29 C30 C31 -177.4(4) . . . . ?
C28 C29 C30 C32 2.4(6) . . . . ?
C29 C30 C32 C33 -3.3(6) . . . . ?
C30 C32 C33 N12 1.0(7) . . . . ?
C31 C30 C32 C33 176.6(4) . . . . ?
C33 N12 C28 N11 -176.7(4) . . . . ?
C33 N12 C28 C29 -3.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_25deccm
_database_code_depnum_ccdc_archive 'CCDC 2491284'
loop_
_audit_author_name
_audit_author_address
'Narottam Mukhopadhyay'
;IIT Kanpur
India
;
_audit_update_record             
;
2025-12-14 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-12-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C33 H27 Cl Co N12 O3 Zn, F6 P, 1[C4H10O], 1[C2H3N], 1[H2O]'
_chemical_formula_sum            'C39 H42 Cl Co F6 N13 O5 P Zn'
_chemical_formula_weight         1077.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.484(4)
_cell_length_b                   13.730(4)
_cell_length_c                   14.952(4)
_cell_angle_alpha                85.618(5)
_cell_angle_beta                 68.888(5)
_cell_angle_gamma                86.867(5)
_cell_volume                     2383.0(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8418
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.027
_cell_measurement_theta_min      2.022
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.729
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .2
_exptl_special_details           
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12195
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.022
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5793
_reflns_number_total             8219
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL 2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1012P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1803
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C29(H29),
  C32(H32), C33(H33)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.69421(5) 0.52711(4) 0.12386(4) 0.02577(18) Uani 1 1 d . . . . .
Co Co 0.65935(5) 0.27755(4) 0.23665(4) 0.02284(19) Uani 1 1 d . . . . .
Cl Cl 0.72622(12) 0.67666(9) 0.05139(10) 0.0405(3) Uani 1 1 d . . . . .
P P 0.70329(19) 0.90624(12) 0.39628(12) 0.0642(6) Uani 1 1 d . . . . .
O1 O 0.5876(3) 0.2718(3) -0.0036(2) 0.0362(9) Uani 1 1 d . . . . .
O2 O 0.9873(3) 0.3467(3) 0.1767(3) 0.0369(9) Uani 1 1 d . . . . .
O3 O 0.4401(3) 0.4509(2) 0.4279(2) 0.0309(8) Uani 1 1 d . . . . .
F1 F 0.6302(3) 0.9854(3) 0.3590(3) 0.0676(11) Uani 1 1 d . . . . .
F2 F 0.8160(4) 0.9716(3) 0.3355(3) 0.0854(14) Uani 1 1 d . . . . .
F3 F 0.6881(4) 0.9687(2) 0.4849(3) 0.0766(13) Uani 1 1 d . . . . .
F4 F 0.7855(5) 0.8319(3) 0.4311(4) 0.1051(17) Uani 1 1 d . . . . .
F5 F 0.5981(5) 0.8451(3) 0.4569(3) 0.0998(17) Uani 1 1 d . . . . .
F6 F 0.7276(4) 0.8463(3) 0.3057(3) 0.0858(14) Uani 1 1 d . . . . .
N1 N 0.5311(3) 0.2007(3) 0.2399(3) 0.0274(9) Uani 1 1 d . . . . .
N2 N 0.3280(5) 0.1312(4) 0.2308(4) 0.0622(16) Uani 1 1 d . . . . .
N3 N 0.6719(3) 0.3064(3) 0.1045(3) 0.0250(9) Uani 1 1 d . . . . .
N4 N 0.7962(3) 0.4352(3) 0.0278(3) 0.0237(9) Uani 1 1 d . . . . .
N5 N 0.7792(3) 0.1767(3) 0.1876(3) 0.0260(9) Uani 1 1 d . . . . .
N6 N 0.9719(4) 0.0597(3) 0.0985(3) 0.0461(12) Uani 1 1 d . . . . .
N7 N 0.7898(3) 0.3564(3) 0.2251(3) 0.0223(8) Uani 1 1 d . . . . .
N8 N 0.7375(3) 0.5225(3) 0.2418(3) 0.0235(9) Uani 1 1 d . . . . .
N9 N 0.6399(3) 0.2538(3) 0.3716(3) 0.0244(9) Uani 1 1 d . . . . .
N10 N 0.6232(4) 0.2612(3) 0.5618(3) 0.0346(10) Uani 1 1 d . . . . .
N11 N 0.5468(3) 0.3814(3) 0.2857(3) 0.0236(9) Uani 1 1 d . . . . .
N12 N 0.5271(3) 0.4962(3) 0.1664(3) 0.0242(9) Uani 1 1 d . . . . .
C1 C 0.4589(5) 0.1489(4) 0.3154(4) 0.0386(13) Uani 1 1 d . . . . .
H1 H 0.475690 0.135483 0.372364 0.046 Uiso 1 1 calc R U . . .
C2 C 0.3581(6) 0.1150(5) 0.3084(4) 0.0557(18) Uani 1 1 d . . . . .
H2 H 0.308042 0.078126 0.362168 0.067 Uiso 1 1 calc R U . . .
C3 C 0.4068(5) 0.1787(4) 0.1550(4) 0.0448(15) Uani 1 1 d . . . . .
H3 H 0.392987 0.188605 0.096454 0.054 Uiso 1 1 calc R U . . .
C4 C 0.5063(4) 0.2133(4) 0.1592(4) 0.0305(11) Uani 1 1 d . . . . .
C5 C 0.5938(4) 0.2667(3) 0.0765(3) 0.0258(11) Uani 1 1 d . . . . .
C6 C 0.7729(4) 0.3401(3) 0.0306(3) 0.0235(10) Uani 1 1 d . . . . .
C7 C 0.8459(4) 0.2767(4) -0.0329(3) 0.0267(11) Uani 1 1 d . . . . .
H7 H 0.825846 0.210397 -0.029336 0.032 Uiso 1 1 calc R U . . .
C8 C 0.9480(4) 0.3083(4) -0.1018(3) 0.0310(12) Uani 1 1 d . . . . .
C9 C 1.0330(5) 0.2390(4) -0.1666(4) 0.0418(14) Uani 1 1 d . . . . .
H9A H 0.997774 0.175505 -0.160251 0.063 Uiso 1 1 calc R U . . .
H9B H 1.101068 0.230741 -0.148427 0.063 Uiso 1 1 calc R U . . .
H9C H 1.055444 0.265441 -0.233314 0.063 Uiso 1 1 calc R U . . .
C10 C 0.9701(4) 0.4074(4) -0.1060(3) 0.0300(11) Uani 1 1 d . . . . .
H10 H 1.037658 0.433376 -0.153252 0.036 Uiso 1 1 calc R U . . .
C11 C 0.8933(4) 0.4674(4) -0.0412(3) 0.0278(11) Uani 1 1 d . . . . .
H11 H 0.909611 0.534689 -0.045406 0.033 Uiso 1 1 calc R U . . .
C12 C 0.7675(5) 0.0865(4) 0.1648(4) 0.0336(12) Uani 1 1 d . . . . .
H12 H 0.693037 0.061793 0.179437 0.040 Uiso 1 1 calc R U . . .
C13 C 0.8636(6) 0.0294(4) 0.1201(4) 0.0469(15) Uani 1 1 d . . . . .
H13 H 0.853396 -0.033982 0.103631 0.056 Uiso 1 1 calc R U . . .
C14 C 0.9811(5) 0.1502(4) 0.1213(4) 0.0445(14) Uani 1 1 d . . . . .
H14 H 1.055495 0.174565 0.107575 0.053 Uiso 1 1 calc R U . . .
C15 C 0.8855(4) 0.2100(3) 0.1645(3) 0.0268(11) Uani 1 1 d . . . . .
C16 C 0.8943(4) 0.3120(4) 0.1887(3) 0.0294(11) Uani 1 1 d . . . . .
C17 C 0.7833(4) 0.4418(3) 0.2722(3) 0.0246(10) Uani 1 1 d . . . . .
C18 C 0.8193(4) 0.4426(4) 0.3499(3) 0.0297(11) Uani 1 1 d . . . . .
H18 H 0.852550 0.384711 0.369217 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8080(4) 0.5252(4) 0.3994(4) 0.0348(12) Uani 1 1 d . . . . .
C20 C 0.8418(5) 0.5250(4) 0.4866(4) 0.0441(14) Uani 1 1 d . . . . .
H20A H 0.773934 0.514016 0.544741 0.066 Uiso 1 1 calc R U . . .
H20B H 0.873946 0.588210 0.487929 0.066 Uiso 1 1 calc R U . . .
H20C H 0.899479 0.472827 0.483689 0.066 Uiso 1 1 calc R U . . .
C21 C 0.7587(4) 0.6079(4) 0.3675(4) 0.0325(12) Uani 1 1 d . . . . .
H21 H 0.748292 0.666783 0.399539 0.039 Uiso 1 1 calc R U . . .
C22 C 0.7258(4) 0.6041(4) 0.2910(4) 0.0317(12) Uani 1 1 d . . . . .
H22 H 0.692655 0.661422 0.270574 0.038 Uiso 1 1 calc R U . . .
C23 C 0.6959(4) 0.1875(4) 0.4108(4) 0.0306(11) Uani 1 1 d . . . . .
H23 H 0.742788 0.137759 0.373371 0.037 Uiso 1 1 calc R U . . .
C24 C 0.6850(4) 0.1919(4) 0.5071(4) 0.0350(13) Uani 1 1 d . . . . .
H24 H 0.723354 0.143225 0.534112 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5671(4) 0.3256(4) 0.5218(3) 0.0314(12) Uani 1 1 d . . . . .
H25 H 0.519922 0.375139 0.559441 0.038 Uiso 1 1 calc R U . . .
C26 C 0.5756(4) 0.3223(3) 0.4283(3) 0.0245(10) Uani 1 1 d . . . . .
C27 C 0.5121(4) 0.3932(3) 0.3819(3) 0.0232(10) Uani 1 1 d . . . . .
C28 C 0.4768(4) 0.4298(3) 0.2389(3) 0.0251(10) Uani 1 1 d . . . . .
C29 C 0.3632(4) 0.4082(4) 0.2673(3) 0.0289(11) Uani 1 1 d . . . . .
H29 H 0.331566 0.360045 0.317930 0.035 Uiso 1 1 calc R U . . .
C30 C 0.2939(5) 0.4568(4) 0.2219(4) 0.0360(13) Uani 1 1 d . . . . .
C31 C 0.1704(5) 0.4304(6) 0.2494(5) 0.064(2) Uani 1 1 d . . . . .
H31A H 0.162025 0.392520 0.199463 0.096 Uiso 1 1 calc R U . . .
H31B H 0.122292 0.490219 0.256109 0.096 Uiso 1 1 calc R U . . .
H31C H 0.146301 0.391286 0.310597 0.096 Uiso 1 1 calc R U . . .
C32 C 0.3460(4) 0.5269(4) 0.1496(4) 0.0383(13) Uani 1 1 d . . . . .
H32 H 0.301352 0.563150 0.118126 0.046 Uiso 1 1 calc R U . . .
C33 C 0.4590(5) 0.5448(4) 0.1230(4) 0.0345(12) Uani 1 1 d . . . . .
H33 H 0.491908 0.592800 0.072529 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn Cl 2.2333(14) . ?
Zn N4 2.015(4) . ?
Zn N8 2.018(4) . ?
Zn N12 2.009(4) . ?
Co N1 1.949(4) . ?
Co N3 1.936(4) . ?
Co N5 1.958(4) . ?
Co N7 1.953(4) . ?
Co N9 1.948(4) . ?
Co N11 1.934(4) . ?
P F1 1.577(4) . ?
P F2 1.644(5) . ?
P F3 1.583(4) . ?
P F4 1.600(5) . ?
P F5 1.549(5) . ?
P F6 1.566(4) . ?
O1 C5 1.223(6) . ?
O2 C16 1.227(6) . ?
O3 C27 1.211(5) . ?
N1 C1 1.344(6) . ?
N1 C4 1.346(6) . ?
N2 C2 1.343(8) . ?
N2 C3 1.354(7) . ?
N3 C5 1.346(6) . ?
N3 C6 1.417(6) . ?
N4 C6 1.348(6) . ?
N4 C11 1.348(6) . ?
N5 C12 1.340(6) . ?
N5 C15 1.342(6) . ?
N6 C13 1.354(8) . ?
N6 C14 1.334(7) . ?
N7 C16 1.350(6) . ?
N7 C17 1.398(6) . ?
N8 C17 1.343(6) . ?
N8 C22 1.358(6) . ?
N9 C23 1.342(6) . ?
N9 C26 1.341(6) . ?
N10 C24 1.324(6) . ?
N10 C25 1.335(6) . ?
N11 C27 1.365(6) . ?
N11 C28 1.415(6) . ?
N12 C28 1.350(6) . ?
N12 C33 1.363(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.407(8) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.378(7) . ?
C4 C5 1.495(7) . ?
C6 C7 1.381(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(7) . ?
C8 C9 1.504(7) . ?
C8 C10 1.395(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.380(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.378(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.391(7) . ?
C15 C16 1.492(7) . ?
C17 C18 1.389(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(7) . ?
C19 C20 1.508(7) . ?
C19 C21 1.395(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.354(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.401(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.368(7) . ?
C26 C27 1.505(6) . ?
C28 C29 1.369(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(7) . ?
C30 C31 1.503(8) . ?
C30 C32 1.386(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.352(7) . ?
C33 H33 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
N4 Zn Cl 105.92(11) . . ?
N4 Zn N8 110.78(15) . . ?
N8 Zn Cl 108.63(11) . . ?
N12 Zn Cl 110.83(11) . . ?
N12 Zn N4 112.71(15) . . ?
N12 Zn N8 107.93(15) . . ?
N1 Co N5 96.53(17) . . ?
N1 Co N7 176.53(16) . . ?
N3 Co N1 82.50(16) . . ?
N3 Co N5 86.43(16) . . ?
N3 Co N7 94.04(16) . . ?
N3 Co N9 176.89(16) . . ?
N7 Co N5 83.03(16) . . ?
N9 Co N1 96.92(16) . . ?
N9 Co N5 96.68(16) . . ?
N9 Co N7 86.55(15) . . ?
N11 Co N1 86.40(16) . . ?
N11 Co N3 94.19(16) . . ?
N11 Co N5 177.06(17) . . ?
N11 Co N7 94.06(16) . . ?
N11 Co N9 82.72(16) . . ?
F1 P F2 86.9(2) . . ?
F1 P F3 90.2(2) . . ?
F1 P F4 175.5(3) . . ?
F3 P F2 87.4(2) . . ?
F3 P F4 88.5(3) . . ?
F4 P F2 88.7(3) . . ?
F5 P F1 94.2(3) . . ?
F5 P F2 177.9(3) . . ?
F5 P F3 90.9(2) . . ?
F5 P F4 90.2(3) . . ?
F5 P F6 92.8(2) . . ?
F6 P F1 91.2(2) . . ?
F6 P F2 88.9(2) . . ?
F6 P F3 175.9(3) . . ?
F6 P F4 89.7(3) . . ?
C1 N1 Co 127.7(4) . . ?
C1 N1 C4 118.3(4) . . ?
C4 N1 Co 113.4(3) . . ?
C2 N2 C3 114.5(5) . . ?
C5 N3 Co 116.8(3) . . ?
C5 N3 C6 116.5(4) . . ?
C6 N3 Co 124.0(3) . . ?
C6 N4 Zn 122.4(3) . . ?
C11 N4 Zn 120.2(3) . . ?
C11 N4 C6 117.4(4) . . ?
C12 N5 Co 128.0(4) . . ?
C12 N5 C15 118.7(4) . . ?
C15 N5 Co 112.8(3) . . ?
C14 N6 C13 115.9(5) . . ?
C16 N7 Co 115.7(3) . . ?
C16 N7 C17 116.8(4) . . ?
C17 N7 Co 125.3(3) . . ?
C17 N8 Zn 122.3(3) . . ?
C17 N8 C22 117.5(4) . . ?
C22 N8 Zn 120.2(3) . . ?
C23 N9 Co 128.1(3) . . ?
C26 N9 Co 114.1(3) . . ?
C26 N9 C23 117.0(4) . . ?
C24 N10 C25 116.5(4) . . ?
C27 N11 Co 116.4(3) . . ?
C27 N11 C28 115.2(4) . . ?
C28 N11 Co 126.5(3) . . ?
C28 N12 Zn 122.7(3) . . ?
C28 N12 C33 117.3(4) . . ?
C33 N12 Zn 120.0(3) . . ?
N1 C1 H1 120.7 . . ?
N1 C1 C2 118.7(5) . . ?
C2 C1 H1 120.7 . . ?
N2 C2 C1 124.3(6) . . ?
N2 C2 H2 117.8 . . ?
C1 C2 H2 117.8 . . ?
N2 C3 H3 118.7 . . ?
N2 C3 C4 122.7(5) . . ?
C4 C3 H3 118.7 . . ?
N1 C4 C3 121.3(5) . . ?
N1 C4 C5 115.3(4) . . ?
C3 C4 C5 123.4(5) . . ?
O1 C5 N3 128.1(4) . . ?
O1 C5 C4 120.9(4) . . ?
N3 C5 C4 110.9(4) . . ?
N4 C6 N3 117.0(4) . . ?
N4 C6 C7 122.0(4) . . ?
C7 C6 N3 120.9(4) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 121.9(5) . . ?
C7 C8 C10 116.7(5) . . ?
C10 C8 C9 121.4(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10 120.2 . . ?
C11 C10 C8 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
N4 C11 C10 123.3(5) . . ?
N4 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
N5 C12 H12 120.1 . . ?
N5 C12 C13 119.8(5) . . ?
C13 C12 H12 120.1 . . ?
N6 C13 C12 123.0(5) . . ?
N6 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
N6 C14 H14 118.9 . . ?
N6 C14 C15 122.3(6) . . ?
C15 C14 H14 118.9 . . ?
N5 C15 C14 120.3(5) . . ?
N5 C15 C16 116.7(4) . . ?
C14 C15 C16 123.0(5) . . ?
O2 C16 N7 126.9(5) . . ?
O2 C16 C15 121.6(4) . . ?
N7 C16 C15 111.5(4) . . ?
N8 C17 N7 117.6(4) . . ?
N8 C17 C18 121.1(4) . . ?
C18 C17 N7 121.3(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.5(5) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 121.7(5) . . ?
C18 C19 C21 116.6(5) . . ?
C21 C19 C20 121.6(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21 120.1 . . ?
C22 C21 C19 119.9(5) . . ?
C22 C21 H21 120.1 . . ?
N8 C22 H22 118.3 . . ?
C21 C22 N8 123.5(5) . . ?
C21 C22 H22 118.3 . . ?
N9 C23 H23 120.0 . . ?
N9 C23 C24 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
N10 C24 C23 122.5(5) . . ?
N10 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
N10 C25 H25 119.0 . . ?
N10 C25 C26 122.0(5) . . ?
C26 C25 H25 119.0 . . ?
N9 C26 C25 122.0(4) . . ?
N9 C26 C27 115.1(4) . . ?
C25 C26 C27 123.0(4) . . ?
O3 C27 N11 127.4(4) . . ?
O3 C27 C26 121.9(4) . . ?
N11 C27 C26 110.8(4) . . ?
N12 C28 N11 117.3(4) . . ?
N12 C28 C29 122.7(4) . . ?
C29 C28 N11 120.0(4) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(5) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 120.5(5) . . ?
C32 C30 C29 116.6(5) . . ?
C32 C30 C31 123.0(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32 119.3 . . ?
C33 C32 C30 121.4(5) . . ?
C33 C32 H32 119.3 . . ?
N12 C33 H33 119.0 . . ?
C32 C33 N12 122.0(5) . . ?
C32 C33 H33 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
Zn N4 C6 N3 0.4(5) . . . . ?
Zn N4 C6 C7 -177.0(3) . . . . ?
Zn N4 C11 C10 176.4(4) . . . . ?
Zn N8 C17 N7 -6.4(5) . . . . ?
Zn N8 C17 C18 175.7(3) . . . . ?
Zn N8 C22 C21 -176.4(4) . . . . ?
Zn N12 C28 N11 0.1(6) . . . . ?
Zn N12 C28 C29 -179.4(3) . . . . ?
Zn N12 C33 C32 -179.6(4) . . . . ?
Co N1 C1 C2 167.1(4) . . . . ?
Co N1 C4 C3 -168.5(4) . . . . ?
Co N1 C4 C5 11.5(5) . . . . ?
Co N3 C5 O1 -177.0(4) . . . . ?
Co N3 C5 C4 4.4(5) . . . . ?
Co N3 C6 N4 -77.8(5) . . . . ?
Co N3 C6 C7 99.6(5) . . . . ?
Co N5 C12 C13 172.1(4) . . . . ?
Co N5 C15 C14 -174.8(4) . . . . ?
Co N5 C15 C16 6.0(5) . . . . ?
Co N7 C16 O2 -178.6(4) . . . . ?
Co N7 C16 C15 0.4(5) . . . . ?
Co N7 C17 N8 -72.4(5) . . . . ?
Co N7 C17 C18 105.5(5) . . . . ?
Co N9 C23 C24 169.0(4) . . . . ?
Co N9 C26 C25 -169.9(4) . . . . ?
Co N9 C26 C27 11.3(5) . . . . ?
Co N11 C27 O3 -177.2(4) . . . . ?
Co N11 C27 C26 2.3(5) . . . . ?
Co N11 C28 N12 -75.6(5) . . . . ?
Co N11 C28 C29 104.0(5) . . . . ?
N1 C1 C2 N2 -0.3(10) . . . . ?
N1 C4 C5 O1 170.8(4) . . . . ?
N1 C4 C5 N3 -10.5(6) . . . . ?
N2 C3 C4 N1 0.6(9) . . . . ?
N2 C3 C4 C5 -179.4(5) . . . . ?
N3 C6 C7 C8 -176.3(4) . . . . ?
N4 C6 C7 C8 1.1(7) . . . . ?
N5 C12 C13 N6 1.0(8) . . . . ?
N5 C15 C16 O2 174.8(4) . . . . ?
N5 C15 C16 N7 -4.3(6) . . . . ?
N6 C14 C15 N5 2.1(8) . . . . ?
N6 C14 C15 C16 -178.8(5) . . . . ?
N7 C17 C18 C19 -176.8(4) . . . . ?
N8 C17 C18 C19 1.0(7) . . . . ?
N9 C23 C24 N10 -1.9(8) . . . . ?
N9 C26 C27 O3 170.7(4) . . . . ?
N9 C26 C27 N11 -8.9(5) . . . . ?
N10 C25 C26 N9 0.6(7) . . . . ?
N10 C25 C26 C27 179.2(4) . . . . ?
N11 C28 C29 C30 179.3(4) . . . . ?
N12 C28 C29 C30 -1.2(7) . . . . ?
C1 N1 C4 C3 3.3(7) . . . . ?
C1 N1 C4 C5 -176.6(4) . . . . ?
C2 N2 C3 C4 -4.1(9) . . . . ?
C3 N2 C2 C1 4.0(10) . . . . ?
C3 C4 C5 O1 -9.1(8) . . . . ?
C3 C4 C5 N3 169.6(5) . . . . ?
C4 N1 C1 C2 -3.4(7) . . . . ?
C5 N3 C6 N4 121.6(5) . . . . ?
C5 N3 C6 C7 -61.0(6) . . . . ?
C6 N3 C5 O1 -15.0(7) . . . . ?
C6 N3 C5 C4 166.4(4) . . . . ?
C6 N4 C11 C10 -2.0(7) . . . . ?
C6 C7 C8 C9 175.2(5) . . . . ?
C6 C7 C8 C10 -2.7(7) . . . . ?
C7 C8 C10 C11 2.0(7) . . . . ?
C8 C10 C11 N4 0.3(7) . . . . ?
C9 C8 C10 C11 -175.9(5) . . . . ?
C11 N4 C6 N3 178.7(4) . . . . ?
C11 N4 C6 C7 1.3(6) . . . . ?
C12 N5 C15 C14 -2.5(7) . . . . ?
C12 N5 C15 C16 178.3(4) . . . . ?
C13 N6 C14 C15 -0.1(8) . . . . ?
C14 N6 C13 C12 -1.4(8) . . . . ?
C14 C15 C16 O2 -4.4(8) . . . . ?
C14 C15 C16 N7 176.6(5) . . . . ?
C15 N5 C12 C13 1.1(7) . . . . ?
C16 N7 C17 N8 125.1(4) . . . . ?
C16 N7 C17 C18 -57.1(6) . . . . ?
C17 N7 C16 O2 -14.4(7) . . . . ?
C17 N7 C16 C15 164.6(4) . . . . ?
C17 N8 C22 C21 0.7(7) . . . . ?
C17 C18 C19 C20 177.1(5) . . . . ?
C17 C18 C19 C21 -0.1(7) . . . . ?
C18 C19 C21 C22 -0.5(7) . . . . ?
C19 C21 C22 N8 0.2(7) . . . . ?
C20 C19 C21 C22 -177.6(5) . . . . ?
C22 N8 C17 N7 176.6(4) . . . . ?
C22 N8 C17 C18 -1.3(6) . . . . ?
C23 N9 C26 C25 0.3(7) . . . . ?
C23 N9 C26 C27 -178.4(4) . . . . ?
C24 N10 C25 C26 -2.0(7) . . . . ?
C25 N10 C24 C23 2.7(7) . . . . ?
C25 C26 C27 O3 -8.1(7) . . . . ?
C25 C26 C27 N11 172.3(4) . . . . ?
C26 N9 C23 C24 0.3(7) . . . . ?
C27 N11 C28 N12 120.8(4) . . . . ?
C27 N11 C28 C29 -59.6(6) . . . . ?
C28 N11 C27 O3 -12.0(7) . . . . ?
C28 N11 C27 C26 167.6(4) . . . . ?
C28 N12 C33 C32 -1.1(7) . . . . ?
C28 C29 C30 C31 177.2(5) . . . . ?
C28 C29 C30 C32 -0.9(8) . . . . ?
C29 C30 C32 C33 1.9(8) . . . . ?
C30 C32 C33 N12 -0.9(9) . . . . ?
C31 C30 C32 C33 -176.2(6) . . . . ?
C33 N12 C28 N11 -178.3(4) . . . . ?
C33 N12 C28 C29 2.2(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 158 electrons were 
found in a volume of 739Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[C2H3N], 1[H2O] per Asymmetric Unit 
which account for 152 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.787 0.000 0.287 738.8 158.4 '2 Et2O,2 MeCN,2 H2O'

_smtbx_masks_void_probe_radius   1.1
_smtbx_masks_void_truncation_radius 1.1
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_29augc
_database_code_depnum_ccdc_archive 'CCDC 2491286'
loop_
_audit_author_name
_audit_author_address
'Narottam Mukhopadhyay'
;IIT Kanpur
India
;
_audit_update_record             
;
2025-12-14 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-12-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H27 Cl Co N12 Ni O3, H2 O'
_chemical_formula_sum            'C33 H29 Cl Co N12 Ni O4'
_chemical_formula_weight         810.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.257(5)
_cell_length_b                   16.417(5)
_cell_length_c                   22.303(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6685(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5908
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.14
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.8895
_exptl_absorpt_correction_T_min  0.7954
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32938
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.140
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4256
_reflns_number_total             5904
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'Bruker SAINT PLUS'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR97(Altomare, et. al. 1999)'
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         5904
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+3.2057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1208
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1W-H1WB = O1W-H1WA
 0.85 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C29(H29),
  C32(H32), C33(H33)
3.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni -0.01704(3) 0.24703(3) 0.08441(2) 0.01524(15) Uani 1 1 d . . . . .
Co Co 0.00370(3) 0.26785(3) 0.24312(2) 0.01775(16) Uani 1 1 d . . . . .
Cl Cl 0.01305(6) 0.28342(7) 0.34383(4) 0.0250(3) Uani 1 1 d . . . . .
O1 O 0.09254(16) 0.03470(16) 0.12712(12) 0.0243(7) Uani 1 1 d . . . . .
O2 O -0.22639(15) 0.29120(17) 0.14815(11) 0.0226(7) Uani 1 1 d . . . . .
O3 O 0.12673(15) 0.43490(16) 0.12260(12) 0.0230(7) Uani 1 1 d . . . . .
N1 N -0.05000(17) 0.13344(18) 0.04921(13) 0.0168(7) Uani 1 1 d . . . . .
N2 N -0.10265(19) -0.0265(2) 0.03858(15) 0.0247(8) Uani 1 1 d . . . . .
N3 N 0.05090(18) 0.16809(19) 0.13163(13) 0.0176(7) Uani 1 1 d . . . . .
N4 N 0.10393(18) 0.23683(18) 0.21265(13) 0.0177(7) Uani 1 1 d . . . . .
N5 N -0.09099(18) 0.32011(19) 0.03697(13) 0.0183(8) Uani 1 1 d . . . . .
N6 N -0.1879(2) 0.4420(2) 0.00010(15) 0.0265(9) Uani 1 1 d . . . . .
N7 N -0.10777(18) 0.24141(19) 0.13950(14) 0.0174(7) Uani 1 1 d . . . . .
N8 N -0.07093(18) 0.17981(19) 0.22911(14) 0.0187(8) Uani 1 1 d . . . . .
N9 N 0.07344(18) 0.27027(18) 0.02874(14) 0.0173(7) Uani 1 1 d . . . . .
N10 N 0.20981(18) 0.3010(2) -0.02268(15) 0.0241(8) Uani 1 1 d . . . . .
N11 N 0.02390(18) 0.35292(19) 0.12150(13) 0.0169(7) Uani 1 1 d . . . . .
N12 N -0.02917(18) 0.37948(19) 0.21538(14) 0.0189(8) Uani 1 1 d . . . . .
C1 C -0.1070(2) 0.1152(2) 0.01431(17) 0.0215(9) Uani 1 1 d . . . . .
H1 H -0.130183 0.157336 -0.007888 0.026 Uiso 1 1 calc R U . . .
C2 C -0.1334(2) 0.0360(3) 0.00962(18) 0.0240(10) Uani 1 1 d . . . . .
H2 H -0.174799 0.025887 -0.015091 0.029 Uiso 1 1 calc R U . . .
C3 C -0.0436(2) -0.0081(2) 0.07204(17) 0.0214(9) Uani 1 1 d . . . . .
H3 H -0.019317 -0.050648 0.092927 0.026 Uiso 1 1 calc R U . . .
C4 C -0.0167(2) 0.0711(2) 0.07725(16) 0.0168(9) Uani 1 1 d . . . . .
C5 C 0.0493(2) 0.0906(2) 0.11493(17) 0.0200(9) Uani 1 1 d . . . . .
C6 C 0.1140(2) 0.1953(2) 0.16088(17) 0.0192(9) Uani 1 1 d . . . . .
C7 C 0.1829(2) 0.1881(2) 0.13532(17) 0.0195(9) Uani 1 1 d . . . . .
H7 H 0.188643 0.157192 0.099632 0.023 Uiso 1 1 calc R U . . .
C8 C 0.2437(2) 0.2254(3) 0.16098(18) 0.0234(10) Uani 1 1 d . . . . .
C9 C 0.3169(2) 0.2259(3) 0.1309(2) 0.0328(11) Uani 1 1 d . . . . .
H9A H 0.344219 0.176994 0.142381 0.049 Uiso 1 1 calc R U . . .
H9B H 0.344196 0.274468 0.143216 0.049 Uiso 1 1 calc R U . . .
H9C H 0.310095 0.226599 0.087288 0.049 Uiso 1 1 calc R U . . .
C10 C 0.2333(2) 0.2643(2) 0.21648(18) 0.0231(10) Uani 1 1 d . . . . .
H10 H 0.273652 0.287453 0.237342 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1639(2) 0.2684(2) 0.24005(18) 0.0208(9) Uani 1 1 d . . . . .
H11 H 0.157562 0.294786 0.277598 0.025 Uiso 1 1 calc R U . . .
C12 C -0.0791(2) 0.3644(2) -0.01256(17) 0.0228(10) Uani 1 1 d . . . . .
H12 H -0.036669 0.354031 -0.036013 0.027 Uiso 1 1 calc R U . . .
C13 C -0.1268(2) 0.4245(2) -0.03019(19) 0.0250(10) Uani 1 1 d . . . . .
H13 H -0.115901 0.454827 -0.065351 0.030 Uiso 1 1 calc R U . . .
C14 C -0.1995(2) 0.3967(2) 0.04892(18) 0.0236(10) Uani 1 1 d . . . . .
H14 H -0.242613 0.406298 0.071682 0.028 Uiso 1 1 calc R U . . .
C15 C -0.1515(2) 0.3361(2) 0.06816(17) 0.0170(9) Uani 1 1 d . . . . .
C16 C -0.1659(2) 0.2861(2) 0.12353(17) 0.0178(9) Uani 1 1 d . . . . .
C17 C -0.1163(2) 0.1791(2) 0.18133(16) 0.0162(9) Uani 1 1 d . . . . .
C18 C -0.1644(2) 0.1143(2) 0.17144(17) 0.0211(9) Uani 1 1 d . . . . .
H18 H -0.197540 0.116220 0.138600 0.025 Uiso 1 1 calc R U . . .
C19 C -0.1643(2) 0.0476(2) 0.20891(18) 0.0205(9) Uani 1 1 d . . . . .
C20 C -0.2098(3) -0.0266(2) 0.1959(2) 0.0296(11) Uani 1 1 d . . . . .
H20A H -0.251139 -0.011479 0.170160 0.044 Uiso 1 1 calc R U . . .
H20B H -0.228361 -0.049267 0.233621 0.044 Uiso 1 1 calc R U . . .
H20C H -0.179648 -0.067419 0.175483 0.044 Uiso 1 1 calc R U . . .
C21 C -0.1173(2) 0.0488(3) 0.25775(18) 0.0247(10) Uani 1 1 d . . . . .
H21 H -0.116110 0.004212 0.284865 0.030 Uiso 1 1 calc R U . . .
C22 C -0.0726(2) 0.1149(2) 0.26665(17) 0.0199(9) Uani 1 1 d . . . . .
H22 H -0.041285 0.115185 0.300697 0.024 Uiso 1 1 calc R U . . .
C23 C 0.0963(2) 0.2290(2) -0.01920(17) 0.0195(9) Uani 1 1 d . . . . .
H23 H 0.066011 0.187854 -0.036056 0.023 Uiso 1 1 calc R U . . .
C24 C 0.1637(2) 0.2455(2) -0.04453(18) 0.0221(9) Uani 1 1 d . . . . .
H24 H 0.177818 0.215949 -0.079249 0.027 Uiso 1 1 calc R U . . .
C25 C 0.1854(2) 0.3422(2) 0.02628(17) 0.0231(10) Uani 1 1 d . . . . .
H25 H 0.216251 0.382144 0.043936 0.028 Uiso 1 1 calc R U . . .
C26 C 0.1178(2) 0.3280(2) 0.05111(17) 0.0185(9) Uani 1 1 d . . . . .
C27 C 0.0892(2) 0.3767(2) 0.10301(17) 0.0177(9) Uani 1 1 d . . . . .
C28 C -0.0157(2) 0.4053(2) 0.15940(17) 0.0183(9) Uani 1 1 d . . . . .
C29 C -0.0458(2) 0.4766(2) 0.13784(18) 0.0209(9) Uani 1 1 d . . . . .
H29 H -0.035212 0.493393 0.098001 0.025 Uiso 1 1 calc R U . . .
C30 C -0.0908(2) 0.5239(2) 0.17298(18) 0.0213(9) Uani 1 1 d . . . . .
C31 C -0.1270(2) 0.5997(2) 0.1480(2) 0.0297(11) Uani 1 1 d . . . . .
H31A H -0.089888 0.641989 0.141687 0.045 Uiso 1 1 calc R U . . .
H31B H -0.163794 0.619469 0.176527 0.045 Uiso 1 1 calc R U . . .
H31C H -0.150686 0.586722 0.109800 0.045 Uiso 1 1 calc R U . . .
C32 C -0.1017(2) 0.4990(2) 0.23185(19) 0.0246(10) Uani 1 1 d . . . . .
H32 H -0.130188 0.531286 0.258404 0.030 Uiso 1 1 calc R U . . .
C33 C -0.0710(2) 0.4270(2) 0.25144(18) 0.0241(10) Uani 1 1 d . . . . .
H33 H -0.079368 0.410176 0.291603 0.029 Uiso 1 1 calc R U . . .
O1W O 0.2870(2) 0.4296(2) 0.1365(2) 0.0542(11) Uani 1 1 d D . . . .
H1WA H 0.311(2) 0.4734(19) 0.136(2) 0.052(17) Uiso 1 1 d D . . . .
H1WB H 0.2431(17) 0.447(4) 0.135(3) 0.10(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni N1 2.111(3) . ?
Ni N3 2.080(3) . ?
Ni N5 2.093(3) . ?
Ni N7 2.064(3) . ?
Ni N9 2.102(3) . ?
Ni N11 2.065(3) . ?
Co Cl 2.2670(12) . ?
Co N4 2.017(3) . ?
Co N8 2.011(3) . ?
Co N12 2.025(3) . ?
O1 C5 1.241(5) . ?
O2 C16 1.236(5) . ?
O3 C27 1.254(4) . ?
N1 C1 1.334(5) . ?
N1 C4 1.345(5) . ?
N2 C2 1.335(5) . ?
N2 C3 1.346(5) . ?
N3 C5 1.326(5) . ?
N3 C6 1.398(5) . ?
N4 C6 1.353(5) . ?
N4 C11 1.357(5) . ?
N5 C12 1.340(5) . ?
N5 C15 1.332(5) . ?
N6 C13 1.335(5) . ?
N6 C14 1.336(5) . ?
N7 C16 1.339(5) . ?
N7 C17 1.393(5) . ?
N8 C17 1.350(5) . ?
N8 C22 1.355(5) . ?
N9 C23 1.333(5) . ?
N9 C26 1.343(5) . ?
N10 C24 1.333(5) . ?
N10 C25 1.359(5) . ?
N11 C27 1.321(5) . ?
N11 C28 1.406(5) . ?
N12 C28 1.341(5) . ?
N12 C33 1.356(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(6) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.395(5) . ?
C4 C5 1.503(5) . ?
C6 C7 1.385(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(5) . ?
C8 C9 1.494(6) . ?
C8 C10 1.406(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.373(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.374(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.393(5) . ?
C15 C16 1.506(5) . ?
C17 C18 1.398(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(5) . ?
C19 C20 1.503(6) . ?
C19 C21 1.387(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.373(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.380(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.373(5) . ?
C26 C27 1.500(5) . ?
C28 C29 1.380(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(6) . ?
C30 C31 1.515(5) . ?
C30 C32 1.390(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.379(6) . ?
C33 H33 0.9500 . ?
O1W H1WA 0.843(19) . ?
O1W H1WB 0.85(2) . ?

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
N3 Ni N1 78.93(12) . . ?
N3 Ni N5 176.01(12) . . ?
N3 Ni N9 86.76(12) . . ?
N5 Ni N1 97.73(12) . . ?
N5 Ni N9 95.98(12) . . ?
N7 Ni N1 87.32(12) . . ?
N7 Ni N3 98.59(12) . . ?
N7 Ni N5 78.98(12) . . ?
N7 Ni N9 172.09(12) . . ?
N7 Ni N11 95.14(12) . . ?
N9 Ni N1 99.48(12) . . ?
N11 Ni N1 174.73(13) . . ?
N11 Ni N3 96.07(12) . . ?
N11 Ni N5 87.33(12) . . ?
N11 Ni N9 78.42(12) . . ?
N4 Co Cl 107.09(9) . . ?
N4 Co N12 113.23(13) . . ?
N8 Co Cl 106.62(9) . . ?
N8 Co N4 112.38(13) . . ?
N8 Co N12 113.71(13) . . ?
N12 Co Cl 102.89(9) . . ?
C1 N1 Ni 129.6(3) . . ?
C1 N1 C4 117.0(3) . . ?
C4 N1 Ni 111.7(2) . . ?
C2 N2 C3 115.6(4) . . ?
C5 N3 Ni 116.3(3) . . ?
C5 N3 C6 117.2(3) . . ?
C6 N3 Ni 121.9(2) . . ?
C6 N4 Co 122.6(3) . . ?
C6 N4 C11 117.8(3) . . ?
C11 N4 Co 118.9(3) . . ?
C12 N5 Ni 128.5(3) . . ?
C15 N5 Ni 112.6(2) . . ?
C15 N5 C12 117.3(3) . . ?
C13 N6 C14 115.1(4) . . ?
C16 N7 Ni 117.0(3) . . ?
C16 N7 C17 119.5(3) . . ?
C17 N7 Ni 121.4(2) . . ?
C17 N8 Co 123.0(3) . . ?
C17 N8 C22 117.9(3) . . ?
C22 N8 Co 118.9(3) . . ?
C23 N9 Ni 128.9(3) . . ?
C23 N9 C26 117.9(3) . . ?
C26 N9 Ni 112.5(2) . . ?
C24 N10 C25 115.2(3) . . ?
C27 N11 Ni 116.8(3) . . ?
C27 N11 C28 118.1(3) . . ?
C28 N11 Ni 124.7(2) . . ?
C28 N12 Co 121.1(3) . . ?
C28 N12 C33 118.2(3) . . ?
C33 N12 Co 120.4(3) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.6(4) . . ?
C2 C1 H1 119.2 . . ?
N2 C2 C1 122.4(4) . . ?
N2 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
N2 C3 H3 118.7 . . ?
N2 C3 C4 122.6(4) . . ?
C4 C3 H3 118.7 . . ?
N1 C4 C3 120.7(4) . . ?
N1 C4 C5 117.5(3) . . ?
C3 C4 C5 121.8(4) . . ?
O1 C5 N3 129.3(4) . . ?
O1 C5 C4 118.4(4) . . ?
N3 C5 C4 112.3(3) . . ?
N4 C6 N3 116.5(4) . . ?
N4 C6 C7 121.2(4) . . ?
C7 C6 N3 121.9(4) . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(4) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 122.1(4) . . ?
C7 C8 C10 117.0(4) . . ?
C10 C8 C9 120.9(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10 120.5 . . ?
C11 C10 C8 118.9(4) . . ?
C11 C10 H10 120.5 . . ?
N4 C11 C10 123.6(4) . . ?
N4 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N5 C12 H12 119.2 . . ?
N5 C12 C13 121.5(4) . . ?
C13 C12 H12 119.2 . . ?
N6 C13 C12 122.7(4) . . ?
N6 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
N6 C14 H14 118.3 . . ?
N6 C14 C15 123.3(4) . . ?
C15 C14 H14 118.3 . . ?
N5 C15 C14 120.1(4) . . ?
N5 C15 C16 117.8(3) . . ?
C14 C15 C16 122.1(4) . . ?
O2 C16 N7 128.8(4) . . ?
O2 C16 C15 118.9(3) . . ?
N7 C16 C15 112.2(3) . . ?
N7 C17 C18 121.6(3) . . ?
N8 C17 N7 117.0(3) . . ?
N8 C17 C18 121.1(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 121.7(4) . . ?
C18 C19 C21 117.8(4) . . ?
C21 C19 C20 120.3(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21 120.2 . . ?
C22 C21 C19 119.5(4) . . ?
C22 C21 H21 120.2 . . ?
N8 C22 C21 123.0(4) . . ?
N8 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
N9 C23 H23 119.8 . . ?
N9 C23 C24 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
N10 C24 C23 123.2(4) . . ?
N10 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
N10 C25 H25 118.8 . . ?
N10 C25 C26 122.3(4) . . ?
C26 C25 H25 118.8 . . ?
N9 C26 C25 120.8(4) . . ?
N9 C26 C27 117.0(3) . . ?
C25 C26 C27 122.3(4) . . ?
O3 C27 N11 127.6(4) . . ?
O3 C27 C26 119.0(4) . . ?
N11 C27 C26 113.4(3) . . ?
N12 C28 N11 117.4(3) . . ?
N12 C28 C29 121.3(4) . . ?
C29 C28 N11 121.0(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(4) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 121.0(4) . . ?
C29 C30 C32 117.3(4) . . ?
C32 C30 C31 121.7(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32 120.2 . . ?
C33 C32 C30 119.5(4) . . ?
C33 C32 H32 120.2 . . ?
N12 C33 C32 122.3(4) . . ?
N12 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
H1WA O1W H1WB 102(6) . . ?

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
Ni N1 C1 C2 -160.5(3) . . . . ?
Ni N1 C4 C3 163.5(3) . . . . ?
Ni N1 C4 C5 -15.4(4) . . . . ?
Ni N3 C5 O1 165.2(3) . . . . ?
Ni N3 C5 C4 -16.4(4) . . . . ?
Ni N3 C6 N4 74.8(4) . . . . ?
Ni N3 C6 C7 -98.5(4) . . . . ?
Ni N5 C12 C13 -163.6(3) . . . . ?
Ni N5 C15 C14 166.8(3) . . . . ?
Ni N5 C15 C16 -13.9(4) . . . . ?
Ni N7 C16 O2 178.1(3) . . . . ?
Ni N7 C16 C15 -2.7(4) . . . . ?
Ni N7 C17 N8 70.1(4) . . . . ?
Ni N7 C17 C18 -103.7(4) . . . . ?
Ni N9 C23 C24 -169.5(3) . . . . ?
Ni N9 C26 C25 169.4(3) . . . . ?
Ni N9 C26 C27 -11.9(4) . . . . ?
Ni N11 C27 O3 -174.0(3) . . . . ?
Ni N11 C27 C26 8.3(4) . . . . ?
Ni N11 C28 N12 72.3(4) . . . . ?
Ni N11 C28 C29 -101.3(4) . . . . ?
Co N4 C6 N3 -5.6(5) . . . . ?
Co N4 C6 C7 167.7(3) . . . . ?
Co N4 C11 C10 -167.0(3) . . . . ?
Co N8 C17 N7 2.4(5) . . . . ?
Co N8 C17 C18 176.2(3) . . . . ?
Co N8 C22 C21 -174.4(3) . . . . ?
Co N12 C28 N11 -1.8(5) . . . . ?
Co N12 C28 C29 171.7(3) . . . . ?
Co N12 C33 C32 -172.1(3) . . . . ?
N1 C1 C2 N2 -1.3(6) . . . . ?
N1 C4 C5 O1 -160.0(3) . . . . ?
N1 C4 C5 N3 21.5(5) . . . . ?
N2 C3 C4 N1 1.0(6) . . . . ?
N2 C3 C4 C5 179.9(4) . . . . ?
N3 C6 C7 C8 171.0(4) . . . . ?
N4 C6 C7 C8 -2.0(6) . . . . ?
N5 C12 C13 N6 -0.7(6) . . . . ?
N5 C15 C16 O2 -169.4(3) . . . . ?
N5 C15 C16 N7 11.2(5) . . . . ?
N6 C14 C15 N5 -0.9(6) . . . . ?
N6 C14 C15 C16 179.8(4) . . . . ?
N7 C17 C18 C19 170.5(4) . . . . ?
N8 C17 C18 C19 -3.0(6) . . . . ?
N9 C23 C24 N10 1.5(6) . . . . ?
N9 C26 C27 O3 -175.2(3) . . . . ?
N9 C26 C27 N11 2.8(5) . . . . ?
N10 C25 C26 N9 2.2(6) . . . . ?
N10 C25 C26 C27 -176.5(3) . . . . ?
N11 C28 C29 C30 173.2(4) . . . . ?
N12 C28 C29 C30 0.0(6) . . . . ?
C1 N1 C4 C3 -3.2(5) . . . . ?
C1 N1 C4 C5 177.9(3) . . . . ?
C2 N2 C3 C4 1.1(6) . . . . ?
C3 N2 C2 C1 -1.0(6) . . . . ?
C3 C4 C5 O1 21.2(6) . . . . ?
C3 C4 C5 N3 -157.4(4) . . . . ?
C4 N1 C1 C2 3.4(5) . . . . ?
C5 N3 C6 N4 -130.4(4) . . . . ?
C5 N3 C6 C7 56.3(5) . . . . ?
C6 N3 C5 O1 9.0(6) . . . . ?
C6 N3 C5 C4 -172.7(3) . . . . ?
C6 N4 C11 C10 3.7(6) . . . . ?
C6 C7 C8 C9 -173.4(4) . . . . ?
C6 C7 C8 C10 5.5(6) . . . . ?
C7 C8 C10 C11 -4.4(6) . . . . ?
C8 C10 C11 N4 -0.1(6) . . . . ?
C9 C8 C10 C11 174.5(4) . . . . ?
C11 N4 C6 N3 -176.0(3) . . . . ?
C11 N4 C6 C7 -2.6(5) . . . . ?
C12 N5 C15 C14 0.0(5) . . . . ?
C12 N5 C15 C16 179.4(3) . . . . ?
C13 N6 C14 C15 0.9(6) . . . . ?
C14 N6 C13 C12 -0.1(6) . . . . ?
C14 C15 C16 O2 9.9(6) . . . . ?
C14 C15 C16 N7 -169.4(3) . . . . ?
C15 N5 C12 C13 0.7(6) . . . . ?
C16 N7 C17 N8 -127.1(4) . . . . ?
C16 N7 C17 C18 59.1(5) . . . . ?
C17 N7 C16 O2 14.5(6) . . . . ?
C17 N7 C16 C15 -166.2(3) . . . . ?
C17 N8 C22 C21 0.8(6) . . . . ?
C17 C18 C19 C20 -173.6(4) . . . . ?
C17 C18 C19 C21 2.7(6) . . . . ?
C18 C19 C21 C22 -0.7(6) . . . . ?
C19 C21 C22 N8 -1.0(6) . . . . ?
C20 C19 C21 C22 175.6(4) . . . . ?
C22 N8 C17 N7 -172.6(3) . . . . ?
C22 N8 C17 C18 1.2(5) . . . . ?
C23 N9 C26 C25 -1.9(5) . . . . ?
C23 N9 C26 C27 176.8(3) . . . . ?
C24 N10 C25 C26 -0.5(6) . . . . ?
C25 N10 C24 C23 -1.3(6) . . . . ?
C25 C26 C27 O3 3.5(6) . . . . ?
C25 C26 C27 N11 -178.5(4) . . . . ?
C26 N9 C23 C24 0.2(5) . . . . ?
C27 N11 C28 N12 -115.2(4) . . . . ?
C27 N11 C28 C29 71.3(5) . . . . ?
C28 N11 C27 O3 12.9(6) . . . . ?
C28 N11 C27 C26 -164.9(3) . . . . ?
C28 N12 C33 C32 2.2(6) . . . . ?
C28 C29 C30 C31 -176.6(4) . . . . ?
C28 C29 C30 C32 3.1(6) . . . . ?
C29 C30 C32 C33 -3.4(6) . . . . ?
C30 C32 C33 N12 0.9(6) . . . . ?
C31 C30 C32 C33 176.3(4) . . . . ?
C33 N12 C28 N11 -176.1(3) . . . . ?
C33 N12 C28 C29 -2.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
