# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2025

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2341403'
loop_
_audit_author_name
_audit_author_address
'Wensheng Liu'
;Hunan University
China
;
_audit_update_record             
;
2024-03-19 deposited with the CCDC.	2024-12-11 downloaded from the CCDC.
;
_audit_creation_date             2024-03-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 Co N4 O4'
_chemical_formula_sum            'C28 H22 Co N4 O4'
_chemical_formula_weight         537.42
_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'
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'

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

_cell_length_a                   21.2534(6)
_cell_length_b                   15.7610(5)
_cell_length_c                   16.5913(9)
_cell_angle_alpha                90
_cell_angle_beta                 122.0060(10)
_cell_angle_gamma                90
_cell_volume                     4712.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5955
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1089 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.7986.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27273
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_min         2.260
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5173
_reflns_number_total             5861
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5861
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.059
_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)+(0.0292P)²+5.5432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0792
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24),
  C25(H25)
;
_atom_sites_solution_hydrogens   geom
_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
Co1 Co 0.67458(2) 1.06039(2) 0.45013(2) 0.01725(6) Uani 1 1 d . . . . .
O5 O 0.72295(6) 0.99295(7) 0.56843(8) 0.0264(2) Uani 1 1 d . . . . .
O6 O 0.61135(7) 0.93950(8) 0.52084(8) 0.0307(3) Uani 1 1 d . . . . .
O7 O 0.66302(6) 0.82953(7) 0.81616(8) 0.0246(2) Uani 1 1 d . . . . .
O8 O 0.75778(6) 0.88122(7) 0.95044(8) 0.0276(2) Uani 1 1 d . . . . .
N1 N 0.62499(7) 0.98006(8) 0.33884(9) 0.0202(2) Uani 1 1 d . . . . .
N2 N 0.58426(7) 0.86211(8) 0.25514(9) 0.0193(2) Uani 1 1 d . . . . .
N3 N 0.47505(7) 0.25253(8) 0.09992(9) 0.0192(2) Uani 1 1 d . . . . .
N4 N 0.40323(7) 0.13981(8) 0.05781(9) 0.0194(2) Uani 1 1 d . . . . .
C1 C 0.62586(8) 0.89657(9) 0.34252(10) 0.0206(3) Uani 1 1 d . . . . .
H1 H 0.651913 0.865276 0.398385 0.025 Uiso 1 1 calc R U . . .
C2 C 0.58008(10) 1.00074(10) 0.24438(11) 0.0295(4) Uani 1 1 d . . . . .
H2 H 0.569060 1.055638 0.220190 0.035 Uiso 1 1 calc R U . . .
C3 C 0.55435(10) 0.92896(10) 0.19195(12) 0.0313(4) Uani 1 1 d . . . . .
H3 H 0.522751 0.925362 0.126318 0.038 Uiso 1 1 calc R U . . .
C4 C 0.57477(8) 0.77368(9) 0.23263(10) 0.0190(3) Uani 1 1 d . . . . .
C5 C 0.52516(9) 0.74814(10) 0.14018(11) 0.0270(3) Uani 1 1 d . . . . .
H5 H 0.498771 0.788286 0.092839 0.032 Uiso 1 1 calc R U . . .
C6 C 0.51496(10) 0.66244(10) 0.11846(11) 0.0277(3) Uani 1 1 d . . . . .
H6 H 0.482077 0.645708 0.055965 0.033 Uiso 1 1 calc R U . . .
C7 C 0.55279(8) 0.60074(9) 0.18798(11) 0.0210(3) Uani 1 1 d . . . . .
C8 C 0.60422(9) 0.62806(10) 0.27993(11) 0.0249(3) Uani 1 1 d . . . . .
H8 H 0.631482 0.588157 0.327217 0.030 Uiso 1 1 calc R U . . .
C9 C 0.61545(9) 0.71369(10) 0.30216(11) 0.0256(3) Uani 1 1 d . . . . .
H9 H 0.650320 0.730833 0.363811 0.031 Uiso 1 1 calc R U . . .
C10 C 0.53552(8) 0.50936(9) 0.16562(11) 0.0218(3) Uani 1 1 d . . . . .
C11 C 0.46256(9) 0.48546(10) 0.09881(12) 0.0289(3) Uani 1 1 d . . . . .
H11 H 0.426557 0.527204 0.067991 0.035 Uiso 1 1 calc R U . . .
C12 C 0.44278(9) 0.40136(10) 0.07757(12) 0.0286(3) Uani 1 1 d . . . . .
H12 H 0.393906 0.386367 0.033417 0.034 Uiso 1 1 calc R U . . .
C13 C 0.49680(8) 0.33953(9) 0.12300(11) 0.0203(3) Uani 1 1 d . . . . .
C14 C 0.56972(9) 0.36058(10) 0.18963(12) 0.0250(3) Uani 1 1 d . . . . .
H14 H 0.605486 0.318516 0.219861 0.030 Uiso 1 1 calc R U . . .
C15 C 0.58853(9) 0.44573(10) 0.21053(12) 0.0260(3) Uani 1 1 d . . . . .
H15 H 0.637348 0.460440 0.255277 0.031 Uiso 1 1 calc R U . . .
C16 C 0.41139(8) 0.21973(9) 0.08577(11) 0.0215(3) Uani 1 1 d . . . . .
H16 H 0.377644 0.249428 0.094522 0.026 Uiso 1 1 calc R U . . .
C17 C 0.51020(8) 0.18934(9) 0.08029(11) 0.0214(3) Uani 1 1 d . . . . .
H17 H 0.555502 0.193155 0.084451 0.026 Uiso 1 1 calc R U . . .
C18 C 0.46496(8) 0.12064(9) 0.05371(10) 0.0206(3) Uani 1 1 d . . . . .
H18 H 0.474098 0.068561 0.035495 0.025 Uiso 1 1 calc R U . . .
C19 C 0.67839(9) 0.94678(9) 0.58025(11) 0.0225(3) Uani 1 1 d . . . . .
C20 C 0.71298(9) 0.90077(10) 0.67515(11) 0.0239(3) Uani 1 1 d . . . . .
H20A H 0.763095 0.921876 0.716447 0.029 Uiso 1 1 calc R U . . .
H20B H 0.685077 0.915294 0.704249 0.029 Uiso 1 1 calc R U . . .
C21 C 0.71625(8) 0.80471(9) 0.67075(11) 0.0205(3) Uani 1 1 d . . . . .
C22 C 0.68644(9) 0.76102(10) 0.58528(11) 0.0255(3) Uani 1 1 d . . . . .
H22 H 0.662162 0.791154 0.528464 0.031 Uiso 1 1 calc R U . . .
C23 C 0.69213(10) 0.67314(11) 0.58287(13) 0.0307(4) Uani 1 1 d . . . . .
H23 H 0.672195 0.645212 0.524958 0.037 Uiso 1 1 calc R U . . .
C24 C 0.72747(10) 0.62759(11) 0.66671(14) 0.0318(4) Uani 1 1 d . . . . .
H24 H 0.731316 0.568878 0.665616 0.038 Uiso 1 1 calc R U . . .
C25 C 0.75714(9) 0.67006(10) 0.75246(13) 0.0278(3) Uani 1 1 d . . . . .
H25 H 0.780752 0.639222 0.808809 0.033 Uiso 1 1 calc R U . . .
C26 C 0.75234(8) 0.75821(10) 0.75611(11) 0.0211(3) Uani 1 1 d . . . . .
C27 C 0.78634(8) 0.80153(10) 0.85100(11) 0.0239(3) Uani 1 1 d . . . . .
H27A H 0.818588 0.846577 0.853913 0.029 Uiso 1 1 calc R U . . .
H27B H 0.816960 0.760843 0.900390 0.029 Uiso 1 1 calc R U . . .
C28 C 0.73029(8) 0.83931(9) 0.87212(11) 0.0212(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O5 1.9749(11) . ?
Co1 O8 1.9911(11) 6_575 ?
Co1 N1 2.0150(12) . ?
Co1 N4 2.0219(12) 2_665 ?
O5 C19 1.2890(19) . ?
O6 C19 1.235(2) . ?
O7 C28 1.2341(19) . ?
O8 C28 1.2890(19) . ?
N1 C1 1.3170(19) . ?
N1 C2 1.3739(19) . ?
N2 C1 1.3490(19) . ?
N2 C3 1.381(2) . ?
N2 C4 1.4293(18) . ?
N3 C13 1.4327(18) . ?
N3 C16 1.3476(18) . ?
N3 C17 1.3836(19) . ?
N4 C16 1.3216(19) . ?
N4 C18 1.3828(19) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.353(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(2) . ?
C4 C9 1.384(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.393(2) . ?
C7 C8 1.393(2) . ?
C7 C10 1.484(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.398(2) . ?
C10 C15 1.393(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(2) . ?
C13 C14 1.385(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(2) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.357(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.523(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.519(2) . ?
C21 C22 1.391(2) . ?
C21 C26 1.407(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.393(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.397(2) . ?
C26 C27 1.504(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.529(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
O5 Co1 O8 104.62(5) . 6_575 ?
O5 Co1 N1 108.45(5) . . ?
O5 Co1 N4 112.02(5) . 2_665 ?
O8 Co1 N1 108.98(5) 6_575 . ?
O8 Co1 N4 114.12(5) 6_575 2_665 ?
N1 Co1 N4 108.47(5) . 2_665 ?
C19 O5 Co1 114.68(10) . . ?
C28 O8 Co1 107.87(9) . 6_576 ?
C1 N1 Co1 126.70(10) . . ?
C1 N1 C2 105.91(12) . . ?
C2 N1 Co1 127.29(10) . . ?
C1 N2 C3 106.53(12) . . ?
C1 N2 C4 126.50(12) . . ?
C3 N2 C4 126.96(13) . . ?
C16 N3 C13 124.45(12) . . ?
C16 N3 C17 107.48(12) . . ?
C17 N3 C13 127.86(12) . . ?
C16 N4 Co1 124.31(10) . 2_645 ?
C16 N4 C18 105.91(12) . . ?
C18 N4 Co1 128.76(10) . 2_645 ?
N1 C1 N2 111.55(13) . . ?
N1 C1 H1 124.2 . . ?
N2 C1 H1 124.2 . . ?
N1 C2 H2 125.2 . . ?
C3 C2 N1 109.55(14) . . ?
C3 C2 H2 125.2 . . ?
N2 C3 H3 126.8 . . ?
C2 C3 N2 106.46(14) . . ?
C2 C3 H3 126.8 . . ?
C5 C4 N2 119.53(13) . . ?
C5 C4 C9 119.86(14) . . ?
C9 C4 N2 120.61(13) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.65(15) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.56(15) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C8 117.70(14) . . ?
C6 C7 C10 120.86(14) . . ?
C8 C7 C10 121.35(14) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.13(15) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C8 120.00(14) . . ?
C4 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C7 118.90(14) . . ?
C15 C10 C7 122.83(14) . . ?
C15 C10 C11 118.23(14) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.44(15) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.01(15) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 N3 118.09(13) . . ?
C14 C13 N3 120.58(13) . . ?
C14 C13 C12 121.32(14) . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.85(14) . . ?
C15 C14 H14 120.6 . . ?
C10 C15 H15 119.4 . . ?
C14 C15 C10 121.14(14) . . ?
C14 C15 H15 119.4 . . ?
N3 C16 H16 124.5 . . ?
N4 C16 N3 111.08(13) . . ?
N4 C16 H16 124.5 . . ?
N3 C17 H17 127.1 . . ?
C18 C17 N3 105.84(13) . . ?
C18 C17 H17 127.1 . . ?
N4 C18 H18 125.2 . . ?
C17 C18 N4 109.69(13) . . ?
C17 C18 H18 125.2 . . ?
O5 C19 C20 115.79(14) . . ?
O6 C19 O5 124.10(14) . . ?
O6 C19 C20 120.10(14) . . ?
C19 C20 H20A 108.3 . . ?
C19 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
C21 C20 C19 115.74(13) . . ?
C21 C20 H20A 108.3 . . ?
C21 C20 H20B 108.3 . . ?
C22 C21 C20 122.33(13) . . ?
C22 C21 C26 118.63(14) . . ?
C26 C21 C20 119.02(13) . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.48(15) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.81(16) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.46(15) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.42(15) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C27 121.36(13) . . ?
C25 C26 C21 119.20(15) . . ?
C25 C26 C27 119.44(14) . . ?
C26 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
C26 C27 C28 114.60(13) . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
O7 C28 O8 123.22(14) . . ?
O7 C28 C27 120.77(14) . . ?
O8 C28 C27 116.01(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O5 C19 O6 4.7(2) . . . . ?
Co1 O5 C19 C20 -174.30(10) . . . . ?
Co1 O8 C28 O7 -9.39(18) 6_576 . . . ?
Co1 O8 C28 C27 170.40(10) 6_576 . . . ?
Co1 N1 C1 N2 177.16(10) . . . . ?
Co1 N1 C2 C3 -176.72(12) . . . . ?
Co1 N4 C16 N3 169.18(9) 2_645 . . . ?
Co1 N4 C18 C17 -168.06(10) 2_645 . . . ?
O5 C19 C20 C21 -112.51(16) . . . . ?
O6 C19 C20 C21 68.49(19) . . . . ?
N1 C2 C3 N2 -0.4(2) . . . . ?
N2 C4 C5 C6 -178.96(15) . . . . ?
N2 C4 C9 C8 178.21(14) . . . . ?
N3 C13 C14 C15 -179.57(14) . . . . ?
N3 C17 C18 N4 -0.82(17) . . . . ?
C1 N1 C2 C3 -0.1(2) . . . . ?
C1 N2 C3 C2 0.6(2) . . . . ?
C1 N2 C4 C5 174.53(15) . . . . ?
C1 N2 C4 C9 -6.3(2) . . . . ?
C2 N1 C1 N2 0.49(18) . . . . ?
C3 N2 C1 N1 -0.71(18) . . . . ?
C3 N2 C4 C5 -7.2(2) . . . . ?
C3 N2 C4 C9 171.92(16) . . . . ?
C4 N2 C1 N1 177.83(13) . . . . ?
C4 N2 C3 C2 -177.90(15) . . . . ?
C4 C5 C6 C7 1.0(3) . . . . ?
C5 C4 C9 C8 -2.6(2) . . . . ?
C5 C6 C7 C8 -3.0(2) . . . . ?
C5 C6 C7 C10 173.55(15) . . . . ?
C6 C7 C8 C9 2.2(2) . . . . ?
C6 C7 C10 C11 -33.4(2) . . . . ?
C6 C7 C10 C15 148.63(16) . . . . ?
C7 C8 C9 C4 0.6(2) . . . . ?
C7 C10 C11 C12 -177.79(16) . . . . ?
C7 C10 C15 C14 178.10(15) . . . . ?
C8 C7 C10 C11 143.03(16) . . . . ?
C8 C7 C10 C15 -35.0(2) . . . . ?
C9 C4 C5 C6 1.9(2) . . . . ?
C10 C7 C8 C9 -174.31(15) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C11 C10 C15 C14 0.1(3) . . . . ?
C11 C12 C13 N3 179.97(15) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C12 C13 C14 C15 -0.2(2) . . . . ?
C13 N3 C16 N4 174.74(13) . . . . ?
C13 N3 C17 C18 -174.17(14) . . . . ?
C13 C14 C15 C10 -0.1(3) . . . . ?
C15 C10 C11 C12 0.3(3) . . . . ?
C16 N3 C13 C12 -40.0(2) . . . . ?
C16 N3 C13 C14 139.35(16) . . . . ?
C16 N3 C17 C18 0.72(16) . . . . ?
C16 N4 C18 C17 0.60(17) . . . . ?
C17 N3 C13 C12 134.09(16) . . . . ?
C17 N3 C13 C14 -46.6(2) . . . . ?
C17 N3 C16 N4 -0.37(17) . . . . ?
C18 N4 C16 N3 -0.13(17) . . . . ?
C19 C20 C21 C22 -3.0(2) . . . . ?
C19 C20 C21 C26 175.36(13) . . . . ?
C20 C21 C22 C23 177.86(15) . . . . ?
C20 C21 C26 C25 -178.36(14) . . . . ?
C20 C21 C26 C27 1.1(2) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C21 C26 C27 C28 70.11(18) . . . . ?
C22 C21 C26 C25 0.0(2) . . . . ?
C22 C21 C26 C27 179.49(14) . . . . ?
C22 C23 C24 C25 -0.2(2) . . . . ?
C23 C24 C25 C26 -0.2(2) . . . . ?
C24 C25 C26 C21 0.3(2) . . . . ?
C24 C25 C26 C27 -179.16(15) . . . . ?
C25 C26 C27 C28 -110.42(16) . . . . ?
C26 C21 C22 C23 -0.5(2) . . . . ?
C26 C27 C28 O7 3.8(2) . . . . ?
C26 C27 C28 O8 -176.03(13) . . . . ?

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2342678'
loop_
_audit_author_name
_audit_author_address
'Wensheng Liu'
;Hunan University
China
;
_audit_update_record             
;
2024-03-23 deposited with the CCDC.	2024-12-11 downloaded from the CCDC.
;
_audit_creation_date             2024-03-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 N4 Ni O5'
_chemical_formula_sum            'C28 H24 N4 Ni O5'
_chemical_formula_weight         555.22
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.3491(4)
_cell_length_b                   18.2658(13)
_cell_length_c                   25.0892(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.10
_cell_angle_gamma                90
_cell_volume                     2451.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9635
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5199
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1046 before and 0.0536 after correction.
The Ratio of minimum to maximum transmission is 0.6977.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26900
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.230
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4188
_reflns_number_total             4343
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0251
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+1.7228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0667
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O5(H5A,H5B)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24),
  C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.99672(3) 0.57536(2) 0.80834(2) 0.01190(8) Uani 1 1 d . . . . .
O1 O 1.23595(19) 0.49139(6) 0.78658(4) 0.0160(2) Uani 1 1 d . . . . .
O2 O 0.9852(2) 0.39824(6) 0.80878(5) 0.0263(3) Uani 1 1 d . . . . .
O3 O 1.16582(19) 0.18190(6) 0.67784(4) 0.0160(2) Uani 1 1 d . . . . .
O4 O 0.79321(19) 0.16839(6) 0.71378(4) 0.0160(2) Uani 1 1 d . . . . .
O5 O 0.71331(19) 0.50915(6) 0.83867(4) 0.0173(2) Uani 1 1 d . . . . .
H5A H 0.751859 0.464484 0.834033 0.026 Uiso 1 1 d R U . . .
H5B H 0.581347 0.515163 0.820300 0.026 Uiso 1 1 d R U . . .
N1 N 0.8530(2) 0.57544(7) 0.73242(5) 0.0153(3) Uani 1 1 d . . . . .
N2 N 0.6470(2) 0.61631(7) 0.66268(5) 0.0149(3) Uani 1 1 d . . . . .
N3 N -0.5935(2) 0.89415(7) 0.44950(5) 0.0154(3) Uani 1 1 d . . . . .
N4 N -0.8349(2) 0.92363(7) 0.38187(5) 0.0155(3) Uani 1 1 d . . . . .
C1 C 0.6557(3) 0.61261(8) 0.71672(6) 0.0162(3) Uani 1 1 d . . . . .
H1 H 0.538491 0.633464 0.739448 0.019 Uiso 1 1 calc R U . . .
C2 C 0.9763(3) 0.55394(9) 0.68662(6) 0.0164(3) Uani 1 1 d . . . . .
H2 H 1.122862 0.526563 0.685746 0.020 Uiso 1 1 calc R U . . .
C3 C 0.8526(3) 0.57858(8) 0.64360(6) 0.0167(3) Uani 1 1 d . . . . .
H3 H 0.896296 0.571670 0.608092 0.020 Uiso 1 1 calc R U . . .
C4 C 0.4661(3) 0.65537(8) 0.63235(6) 0.0158(3) Uani 1 1 d . . . . .
C5 C 0.3328(3) 0.71211(8) 0.65578(6) 0.0171(3) Uani 1 1 d . . . . .
H5 H 0.360387 0.724073 0.691339 0.020 Uiso 1 1 calc R U . . .
C6 C 0.1593(3) 0.75071(8) 0.62628(6) 0.0173(3) Uani 1 1 d . . . . .
H6 H 0.070618 0.788564 0.642288 0.021 Uiso 1 1 calc R U . . .
C7 C 0.1146(3) 0.73394(8) 0.57285(6) 0.0163(3) Uani 1 1 d . . . . .
C8 C 0.2501(3) 0.67646(9) 0.55037(6) 0.0195(3) Uani 1 1 d . . . . .
H8 H 0.222651 0.664209 0.514858 0.023 Uiso 1 1 calc R U . . .
C9 C 0.4242(3) 0.63721(9) 0.57952(6) 0.0193(3) Uani 1 1 d . . . . .
H9 H 0.512251 0.599011 0.563788 0.023 Uiso 1 1 calc R U . . .
C10 C -0.0684(3) 0.77693(8) 0.54122(6) 0.0159(3) Uani 1 1 d . . . . .
C11 C -0.2618(3) 0.81565(9) 0.56548(6) 0.0188(3) Uani 1 1 d . . . . .
H11 H -0.274784 0.815434 0.602438 0.023 Uiso 1 1 calc R U . . .
C12 C -0.4347(3) 0.85438(9) 0.53569(6) 0.0186(3) Uani 1 1 d . . . . .
H12 H -0.563371 0.879703 0.552441 0.022 Uiso 1 1 calc R U . . .
C13 C -0.4145(3) 0.85508(8) 0.48055(6) 0.0156(3) Uani 1 1 d . . . . .
C14 C -0.2220(3) 0.81788(8) 0.45538(6) 0.0182(3) Uani 1 1 d . . . . .
H14 H -0.208282 0.818661 0.418433 0.022 Uiso 1 1 calc R U . . .
C15 C -0.0510(3) 0.77969(9) 0.48583(6) 0.0185(3) Uani 1 1 d . . . . .
H15 H 0.079091 0.755176 0.468963 0.022 Uiso 1 1 calc R U . . .
C16 C -0.7369(3) 0.95284(9) 0.46545(6) 0.0201(3) Uani 1 1 d . . . . .
H16 H -0.733685 0.975695 0.498571 0.024 Uiso 1 1 calc R U . . .
C17 C -0.8828(3) 0.97053(9) 0.42357(6) 0.0199(3) Uani 1 1 d . . . . .
H17 H -0.998174 1.008601 0.422925 0.024 Uiso 1 1 calc R U . . .
C18 C -0.6588(3) 0.87886(8) 0.39840(6) 0.0154(3) Uani 1 1 d . . . . .
H18 H -0.588632 0.841774 0.377910 0.018 Uiso 1 1 calc R U . . .
C19 C 1.1779(3) 0.42393(8) 0.78784(6) 0.0174(3) Uani 1 1 d . . . . .
C20 C 1.3558(3) 0.37150(9) 0.75934(7) 0.0218(3) Uani 1 1 d . . . . .
H20A H 1.527229 0.384366 0.767807 0.026 Uiso 1 1 calc R U . . .
H20B H 1.326297 0.321897 0.771632 0.026 Uiso 1 1 calc R U . . .
C21 C 1.3167(3) 0.37527(8) 0.69979(6) 0.0185(3) Uani 1 1 d . . . . .
C22 C 1.4769(3) 0.41820(9) 0.66890(7) 0.0256(4) Uani 1 1 d . . . . .
H22 H 1.607797 0.442874 0.685446 0.031 Uiso 1 1 calc R U . . .
C23 C 1.4460(4) 0.42497(10) 0.61449(8) 0.0346(5) Uani 1 1 d . . . . .
H23 H 1.556433 0.453201 0.594595 0.042 Uiso 1 1 calc R U . . .
C24 C 1.2500(4) 0.38945(11) 0.59001(8) 0.0387(5) Uani 1 1 d . . . . .
H24 H 1.226101 0.393725 0.553421 0.046 Uiso 1 1 calc R U . . .
C25 C 1.0889(4) 0.34734(10) 0.62032(7) 0.0317(4) Uani 1 1 d . . . . .
H25 H 0.955755 0.324064 0.603505 0.038 Uiso 1 1 calc R U . . .
C26 C 1.1189(3) 0.33862(8) 0.67486(6) 0.0206(3) Uani 1 1 d . . . . .
C27 C 0.9357(3) 0.29071(9) 0.70444(7) 0.0225(3) Uani 1 1 d . . . . .
H27A H 0.768230 0.303274 0.692705 0.027 Uiso 1 1 calc R U . . .
H27B H 0.946762 0.302318 0.742101 0.027 Uiso 1 1 calc R U . . .
C28 C 0.9702(3) 0.20902(8) 0.69795(5) 0.0139(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.0713(10) . ?
Ni1 O3 2.1598(10) 2_756 ?
Ni1 O4 2.1120(11) 2_756 ?
Ni1 O5 2.0841(11) . ?
Ni1 N1 2.0528(13) . ?
Ni1 N4 2.0515(13) 4_776 ?
Ni1 C28 2.4530(15) 2_756 ?
O1 C19 1.2712(19) . ?
O2 C19 1.249(2) . ?
O3 C28 1.2637(18) . ?
O4 C28 1.2672(18) . ?
O5 H5A 0.8496 . ?
O5 H5B 0.8495 . ?
N1 C1 1.315(2) . ?
N1 C2 1.383(2) . ?
N2 C1 1.3581(19) . ?
N2 C3 1.384(2) . ?
N2 C4 1.4218(19) . ?
N3 C13 1.4251(19) . ?
N3 C16 1.378(2) . ?
N3 C18 1.3571(19) . ?
N4 C17 1.377(2) . ?
N4 C18 1.3138(19) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.343(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(2) . ?
C4 C9 1.384(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.395(2) . ?
C7 C8 1.396(2) . ?
C7 C10 1.484(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(2) . ?
C10 C15 1.394(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(2) . ?
C13 C14 1.387(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(2) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.347(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.529(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.510(2) . ?
C21 C22 1.397(2) . ?
C21 C26 1.399(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(2) . ?
C26 C27 1.510(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.512(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
O1 Ni1 O3 163.45(4) . 2_756 ?
O1 Ni1 O4 101.37(4) . 2_756 ?
O1 Ni1 O5 96.71(4) . . ?
O1 Ni1 C28 132.47(5) . 2_756 ?
O3 Ni1 C28 30.97(4) 2_756 2_756 ?
O4 Ni1 O3 62.07(4) 2_756 2_756 ?
O4 Ni1 C28 31.10(4) 2_756 2_756 ?
O5 Ni1 O3 99.84(4) . 2_756 ?
O5 Ni1 O4 161.89(4) . 2_756 ?
O5 Ni1 C28 130.82(5) . 2_756 ?
N1 Ni1 O1 89.23(5) . . ?
N1 Ni1 O3 89.89(4) . 2_756 ?
N1 Ni1 O4 87.37(4) . 2_756 ?
N1 Ni1 O5 93.89(5) . . ?
N1 Ni1 C28 88.08(5) . 2_756 ?
N4 Ni1 O1 88.46(5) 4_776 . ?
N4 Ni1 O3 91.37(4) 4_776 2_756 ?
N4 Ni1 O4 89.77(5) 4_776 2_756 ?
N4 Ni1 O5 89.74(5) 4_776 . ?
N4 Ni1 N1 175.90(5) 4_776 . ?
N4 Ni1 C28 90.99(5) 4_776 2_756 ?
C19 O1 Ni1 124.06(10) . . ?
C28 O3 Ni1 87.43(9) . 2_746 ?
C28 O4 Ni1 89.47(9) . 2_746 ?
Ni1 O5 H5A 109.3 . . ?
Ni1 O5 H5B 109.3 . . ?
H5A O5 H5B 104.6 . . ?
C1 N1 Ni1 125.28(10) . . ?
C1 N1 C2 106.35(13) . . ?
C2 N1 Ni1 126.33(10) . . ?
C1 N2 C3 107.13(12) . . ?
C1 N2 C4 125.55(13) . . ?
C3 N2 C4 127.24(13) . . ?
C16 N3 C13 127.20(13) . . ?
C18 N3 C13 125.80(13) . . ?
C18 N3 C16 106.98(12) . . ?
C17 N4 Ni1 126.57(10) . 4_375 ?
C18 N4 Ni1 127.07(10) . 4_375 ?
C18 N4 C17 106.36(13) . . ?
N1 C1 N2 110.55(13) . . ?
N1 C1 H1 124.7 . . ?
N2 C1 H1 124.7 . . ?
N1 C2 H2 125.1 . . ?
C3 C2 N1 109.73(13) . . ?
C3 C2 H2 125.1 . . ?
N2 C3 H3 126.9 . . ?
C2 C3 N2 106.24(13) . . ?
C2 C3 H3 126.9 . . ?
C5 C4 N2 119.83(13) . . ?
C9 C4 N2 120.07(14) . . ?
C9 C4 C5 120.10(14) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.98(14) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.15(14) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C8 117.72(14) . . ?
C6 C7 C10 120.64(14) . . ?
C8 C7 C10 121.64(14) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.73(14) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 H9 120.3 . . ?
C8 C9 C4 119.33(14) . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C7 121.61(14) . . ?
C15 C10 C7 120.49(14) . . ?
C15 C10 C11 117.89(14) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.32(14) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.34(14) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 N3 119.73(14) . . ?
C14 C13 N3 119.69(13) . . ?
C14 C13 C12 120.58(14) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.17(14) . . ?
C15 C14 H14 120.4 . . ?
C10 C15 H15 119.2 . . ?
C14 C15 C10 121.67(14) . . ?
C14 C15 H15 119.2 . . ?
N3 C16 H16 126.8 . . ?
C17 C16 N3 106.37(13) . . ?
C17 C16 H16 126.8 . . ?
N4 C17 H17 125.2 . . ?
C16 C17 N4 109.59(14) . . ?
C16 C17 H17 125.2 . . ?
N3 C18 H18 124.7 . . ?
N4 C18 N3 110.69(13) . . ?
N4 C18 H18 124.7 . . ?
O1 C19 C20 116.32(14) . . ?
O2 C19 O1 125.20(14) . . ?
O2 C19 C20 118.43(14) . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 C19 110.43(12) . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C22 C21 C20 119.37(15) . . ?
C22 C21 C26 118.99(16) . . ?
C26 C21 C20 121.60(14) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.77(17) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.25(17) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.44(18) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.34(18) . . ?
C26 C25 H25 118.8 . . ?
C21 C26 C27 123.28(15) . . ?
C25 C26 C21 118.20(16) . . ?
C25 C26 C27 118.52(15) . . ?
C26 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
C26 C27 C28 116.08(13) . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
O3 C28 Ni1 61.60(8) . 2_746 ?
O3 C28 O4 121.01(14) . . ?
O3 C28 C27 122.06(13) . . ?
O4 C28 Ni1 59.43(8) . 2_746 ?
O4 C28 C27 116.92(13) . . ?
C27 C28 Ni1 176.18(11) . 2_746 ?

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 O1 C19 O2 -10.2(2) . . . . ?
Ni1 O1 C19 C20 167.28(9) . . . . ?
Ni1 O3 C28 O4 -1.07(13) 2_746 . . . ?
Ni1 O3 C28 C27 178.75(13) 2_746 . . . ?
Ni1 O4 C28 O3 1.09(13) 2_746 . . . ?
Ni1 O4 C28 C27 -178.73(12) 2_746 . . . ?
Ni1 N1 C1 N2 164.25(10) . . . . ?
Ni1 N1 C2 C3 -164.11(10) . . . . ?
Ni1 N4 C17 C16 179.69(11) 4_375 . . . ?
Ni1 N4 C18 N3 -179.64(10) 4_375 . . . ?
O1 C19 C20 C21 -76.92(17) . . . . ?
O2 C19 C20 C21 100.79(17) . . . . ?
N1 C2 C3 N2 -0.05(17) . . . . ?
N2 C4 C5 C6 179.21(14) . . . . ?
N2 C4 C9 C8 -179.08(14) . . . . ?
N3 C13 C14 C15 -179.41(14) . . . . ?
N3 C16 C17 N4 0.51(19) . . . . ?
C1 N1 C2 C3 0.20(17) . . . . ?
C1 N2 C3 C2 -0.12(17) . . . . ?
C1 N2 C4 C5 21.3(2) . . . . ?
C1 N2 C4 C9 -159.10(15) . . . . ?
C2 N1 C1 N2 -0.27(17) . . . . ?
C3 N2 C1 N1 0.25(17) . . . . ?
C3 N2 C4 C5 -154.98(15) . . . . ?
C3 N2 C4 C9 24.6(2) . . . . ?
C4 N2 C1 N1 -176.67(13) . . . . ?
C4 N2 C3 C2 176.73(14) . . . . ?
C4 C5 C6 C7 -0.1(2) . . . . ?
C5 C4 C9 C8 0.5(2) . . . . ?
C5 C6 C7 C8 0.4(2) . . . . ?
C5 C6 C7 C10 -178.63(14) . . . . ?
C6 C7 C8 C9 -0.3(2) . . . . ?
C6 C7 C10 C11 -23.5(2) . . . . ?
C6 C7 C10 C15 156.46(15) . . . . ?
C7 C8 C9 C4 -0.2(2) . . . . ?
C7 C10 C11 C12 -178.65(14) . . . . ?
C7 C10 C15 C14 178.50(14) . . . . ?
C8 C7 C10 C11 157.46(15) . . . . ?
C8 C7 C10 C15 -22.6(2) . . . . ?
C9 C4 C5 C6 -0.4(2) . . . . ?
C10 C7 C8 C9 178.75(15) . . . . ?
C10 C11 C12 C13 -0.4(2) . . . . ?
C11 C10 C15 C14 -1.5(2) . . . . ?
C11 C12 C13 N3 179.27(14) . . . . ?
C11 C12 C13 C14 -0.5(2) . . . . ?
C12 C13 C14 C15 0.4(2) . . . . ?
C13 N3 C16 C17 -178.49(14) . . . . ?
C13 N3 C18 N4 177.92(13) . . . . ?
C13 C14 C15 C10 0.7(2) . . . . ?
C15 C10 C11 C12 1.4(2) . . . . ?
C16 N3 C13 C12 25.0(2) . . . . ?
C16 N3 C13 C14 -155.21(15) . . . . ?
C16 N3 C18 N4 -0.67(17) . . . . ?
C17 N4 C18 N3 0.97(17) . . . . ?
C18 N3 C13 C12 -153.28(15) . . . . ?
C18 N3 C13 C14 26.5(2) . . . . ?
C18 N3 C16 C17 0.08(18) . . . . ?
C18 N4 C17 C16 -0.92(18) . . . . ?
C19 C20 C21 C22 98.41(17) . . . . ?
C19 C20 C21 C26 -79.54(18) . . . . ?
C20 C21 C22 C23 -178.45(15) . . . . ?
C20 C21 C26 C25 177.20(15) . . . . ?
C20 C21 C26 C27 -2.2(2) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C21 C26 C27 C28 -104.42(18) . . . . ?
C22 C21 C26 C25 -0.8(2) . . . . ?
C22 C21 C26 C27 179.80(14) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C24 C25 C26 C21 1.4(3) . . . . ?
C24 C25 C26 C27 -179.13(17) . . . . ?
C25 C26 C27 C28 76.1(2) . . . . ?
C26 C21 C22 C23 -0.4(2) . . . . ?
C26 C27 C28 O3 13.2(2) . . . . ?
C26 C27 C28 O4 -167.00(13) . . . . ?

_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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2347597'
loop_
_audit_author_name
_audit_author_address
'Wensheng Liu'
;Hunan University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-12-11 downloaded from the CCDC.
;
_audit_creation_date             2024-04-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 Co0.4 N4 Ni0.6 O5'
_chemical_formula_sum            'C28 H24 Co0.40 N4 Ni0.60 O5'
_chemical_formula_weight         555.31
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.3532(3)
_cell_length_b                   18.3442(9)
_cell_length_c                   25.1194(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.698(2)
_cell_angle_gamma                90
_cell_volume                     2466.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5354
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1731 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.7180.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blackish black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            32721
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_min         2.220
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5562
_reflns_number_total             6125
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6125
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.036
_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)+(0.0352P)²+1.5170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 Ni1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Ni1 \\sim Co1: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(Ni1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: Co1(0.4) Ni1(0.6)
5.a Rotating group:
 O5(H5A,H5B)
5.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C27(H27A,H27B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24),
  C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0068(19) 0.5774(5) 0.8097(4) 0.0115(4) Uani 0.4 1 d . U P A 4
O1 O -0.23833(19) 0.49046(5) 0.78676(4) 0.0160(2) Uani 1 1 d . . . . .
O2 O 0.0138(2) 0.39763(6) 0.80899(5) 0.0258(3) Uani 1 1 d . . . . .
O3 O -0.16848(19) 0.18241(5) 0.67806(4) 0.0162(2) Uani 1 1 d . . . . .
O4 O 0.20720(19) 0.16895(6) 0.71334(4) 0.0162(2) Uani 1 1 d . . . . .
O5 O 0.28657(19) 0.50823(6) 0.83929(4) 0.0169(2) Uani 1 1 d . . . . .
H5A H 0.246323 0.461902 0.834961 0.025 Uiso 1 1 d R U . A .
H5B H 0.403957 0.518787 0.819683 0.025 Uiso 1 1 d R U . . .
N1 N 0.1472(2) 0.57505(6) 0.73170(5) 0.0154(2) Uani 1 1 d . . . . .
N2 N 0.3518(2) 0.61614(7) 0.66212(5) 0.0146(2) Uani 1 1 d . . . . .
N3 N 1.5914(2) 0.89379(7) 0.44999(5) 0.0149(2) Uani 1 1 d . . . . .
N4 N 1.8313(2) 0.92359(6) 0.38244(5) 0.0149(2) Uani 1 1 d . . . . .
C1 C 0.0233(3) 0.55336(8) 0.68585(6) 0.0163(3) Uani 1 1 d . . . . .
H1 H -0.125743 0.525270 0.684712 0.020 Uiso 1 1 calc R U . . .
C2 C 0.1471(3) 0.57830(8) 0.64261(6) 0.0165(3) Uani 1 1 d . . . . .
H2 H 0.101987 0.571166 0.606282 0.020 Uiso 1 1 calc R U . . .
C3 C 0.3437(3) 0.61257(8) 0.71617(6) 0.0159(3) Uani 1 1 d . . . . .
H3 H 0.463298 0.634141 0.739562 0.019 Uiso 1 1 calc R U . . .
C4 C 0.5322(3) 0.65530(8) 0.63192(6) 0.0151(3) Uani 1 1 d . . . . .
C5 C 0.5733(3) 0.63715(8) 0.57900(6) 0.0188(3) Uani 1 1 d . . . . .
H5 H 0.483347 0.598240 0.562788 0.023 Uiso 1 1 calc R U . . .
C6 C 0.7477(3) 0.67653(8) 0.54994(6) 0.0190(3) Uani 1 1 d . . . . .
H6 H 0.774840 0.664131 0.513743 0.023 Uiso 1 1 calc R U . . .
C7 C 0.8836(3) 0.73379(8) 0.57277(6) 0.0156(3) Uani 1 1 d . . . . .
C8 C 0.8401(3) 0.75045(8) 0.62621(6) 0.0168(3) Uani 1 1 d . . . . .
H8 H 0.931278 0.788895 0.642726 0.020 Uiso 1 1 calc R U . . .
C9 C 0.6661(3) 0.71182(8) 0.65561(6) 0.0166(3) Uani 1 1 d . . . . .
H9 H 0.638709 0.724032 0.691822 0.020 Uiso 1 1 calc R U . . .
C10 C 1.0663(3) 0.77673(8) 0.54128(5) 0.0149(3) Uani 1 1 d . . . . .
C11 C 1.0485(3) 0.77918(8) 0.48577(6) 0.0181(3) Uani 1 1 d . . . . .
H11 H 0.915751 0.754089 0.468271 0.022 Uiso 1 1 calc R U . . .
C12 C 1.2206(3) 0.81749(8) 0.45546(6) 0.0175(3) Uani 1 1 d . . . . .
H12 H 1.206185 0.818068 0.417729 0.021 Uiso 1 1 calc R U . . .
C13 C 1.4126(3) 0.85469(8) 0.48084(6) 0.0147(3) Uani 1 1 d . . . . .
C14 C 1.4330(3) 0.85429(8) 0.53616(6) 0.0179(3) Uani 1 1 d . . . . .
H14 H 1.564172 0.880255 0.553525 0.022 Uiso 1 1 calc R U . . .
C15 C 1.2596(3) 0.81552(8) 0.56583(6) 0.0184(3) Uani 1 1 d . . . . .
H15 H 1.273313 0.815522 0.603575 0.022 Uiso 1 1 calc R U . . .
C16 C 1.6556(3) 0.87857(8) 0.39880(6) 0.0150(3) Uani 1 1 d . . . . .
H16 H 1.583801 0.840763 0.377791 0.018 Uiso 1 1 calc R U . . .
C17 C 1.7342(3) 0.95235(8) 0.46628(6) 0.0196(3) Uani 1 1 d . . . . .
H17 H 1.731700 0.975483 0.500101 0.024 Uiso 1 1 calc R U . . .
C18 C 1.8795(3) 0.97040(8) 0.42421(6) 0.0195(3) Uani 1 1 d . . . . .
H18 H 1.996387 1.009357 0.423710 0.023 Uiso 1 1 calc R U . . .
C19 C -0.1791(3) 0.42316(8) 0.78779(6) 0.0168(3) Uani 1 1 d . . . . .
C20 C -0.3571(3) 0.37074(8) 0.75898(6) 0.0217(3) Uani 1 1 d . . . . .
H20A H -0.325917 0.320305 0.771427 0.026 Uiso 1 1 calc R U . . .
H20B H -0.531985 0.383560 0.767247 0.026 Uiso 1 1 calc R U . . .
C21 C -0.3180(3) 0.37511(8) 0.69941(6) 0.0178(3) Uani 1 1 d . . . . .
C22 C -0.4784(3) 0.41800(8) 0.66853(7) 0.0247(3) Uani 1 1 d . . . . .
H22 H -0.612006 0.442898 0.685202 0.030 Uiso 1 1 calc R U . . .
C23 C -0.4479(4) 0.42520(9) 0.61418(8) 0.0335(4) Uani 1 1 d . . . . .
H23 H -0.560743 0.454161 0.593774 0.040 Uiso 1 1 calc R U . . .
C24 C -0.2517(4) 0.38990(11) 0.58978(8) 0.0382(4) Uani 1 1 d . . . . .
H24 H -0.228436 0.394583 0.552498 0.046 Uiso 1 1 calc R U . . .
C25 C -0.0895(4) 0.34773(10) 0.62006(7) 0.0308(4) Uani 1 1 d . . . . .
H25 H 0.046350 0.324253 0.603117 0.037 Uiso 1 1 calc R U . . .
C26 C -0.1196(3) 0.33871(8) 0.67463(6) 0.0198(3) Uani 1 1 d . . . . .
C27 C 0.0639(3) 0.29108(8) 0.70433(7) 0.0222(3) Uani 1 1 d . . . . .
H27A H 0.054139 0.302929 0.742697 0.027 Uiso 1 1 calc R U . . .
H27B H 0.234270 0.303810 0.692565 0.027 Uiso 1 1 calc R U . . .
C28 C 0.0291(3) 0.20943(8) 0.69785(5) 0.0140(3) Uani 1 1 d . . . . .
Ni1 Ni -0.0004(12) 0.5736(3) 0.8076(2) 0.0109(3) Uani 0.6 1 d . U P A 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.140(10) . ?
Co1 O3 2.132(10) 2_556 ?
Co1 O4 2.109(10) 2_556 ?
Co1 O5 2.093(10) . ?
Co1 N1 2.107(10) . ?
Co1 N4 2.065(10) 4_376 ?
Co1 C28 2.436(10) 2_556 ?
O1 C19 1.2748(18) . ?
O1 Ni1 2.051(6) . ?
O2 C19 1.2471(19) . ?
O3 C28 1.2646(18) . ?
O4 C28 1.2660(18) . ?
O5 H5A 0.8832 . ?
O5 H5B 0.8261 . ?
O5 Ni1 2.099(6) . ?
N1 C1 1.3805(19) . ?
N1 C3 1.3201(18) . ?
N1 Ni1 2.072(6) . ?
N2 C2 1.3821(19) . ?
N2 C3 1.3605(18) . ?
N2 C4 1.4289(17) . ?
N3 C13 1.4313(17) . ?
N3 C16 1.3639(17) . ?
N3 C17 1.378(2) . ?
N4 C16 1.3209(18) . ?
N4 C18 1.3778(19) . ?
C1 H1 0.9500 . ?
C1 C2 1.3586(19) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.3906(19) . ?
C4 C9 1.390(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(2) . ?
C7 C8 1.3990(19) . ?
C7 C10 1.4904(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.3899(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(2) . ?
C10 C15 1.393(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.3924(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(2) . ?
C13 C14 1.393(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.3930(19) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.3608(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.530(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.515(2) . ?
C21 C22 1.394(2) . ?
C21 C26 1.406(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(2) . ?
C26 C27 1.506(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.518(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
O1 Co1 C28 132.3(5) . 2_556 ?
O3 Co1 O1 163.5(5) 2_556 . ?
O3 Co1 C28 31.24(15) 2_556 2_556 ?
O4 Co1 O1 101.0(4) 2_556 . ?
O4 Co1 O3 62.5(3) 2_556 2_556 ?
O4 Co1 C28 31.30(15) 2_556 2_556 ?
O5 Co1 O1 94.4(4) . . ?
O5 Co1 O3 102.1(4) . 2_556 ?
O5 Co1 O4 164.6(5) . 2_556 ?
O5 Co1 N1 93.2(4) . . ?
O5 Co1 C28 133.3(5) . 2_556 ?
N1 Co1 O1 87.6(4) . . ?
N1 Co1 O3 90.3(4) . 2_556 ?
N1 Co1 O4 87.7(4) . 2_556 ?
N1 Co1 C28 88.7(4) . 2_556 ?
N4 Co1 O1 87.0(4) 4_376 . ?
N4 Co1 O3 93.9(4) 4_376 2_556 ?
N4 Co1 O4 89.9(4) 4_376 2_556 ?
N4 Co1 O5 90.6(4) 4_376 . ?
N4 Co1 N1 173.6(6) 4_376 . ?
N4 Co1 C28 92.4(4) 4_376 2_556 ?
C19 O1 Co1 124.4(3) . . ?
C19 O1 Ni1 124.2(2) . . ?
C28 O3 Co1 87.8(3) . 2_546 ?
C28 O4 Co1 88.7(3) . 2_546 ?
Co1 O5 H5A 111.6 . . ?
Co1 O5 H5B 101.1 . . ?
H5A O5 H5B 109.8 . . ?
Ni1 O5 H5A 109.1 . . ?
Ni1 O5 H5B 101.4 . . ?
C1 N1 Co1 127.5(3) . . ?
C1 N1 Ni1 125.4(2) . . ?
C3 N1 Co1 123.9(3) . . ?
C3 N1 C1 106.28(12) . . ?
C3 N1 Ni1 126.3(2) . . ?
C2 N2 C4 127.04(12) . . ?
C3 N2 C2 107.16(12) . . ?
C3 N2 C4 125.73(13) . . ?
C16 N3 C13 125.86(12) . . ?
C16 N3 C17 107.10(11) . . ?
C17 N3 C13 127.03(12) . . ?
C16 N4 Co1 127.1(3) . 4_775 ?
C16 N4 C18 106.27(12) . . ?
C18 N4 Co1 126.6(3) . 4_775 ?
N1 C1 H1 125.2 . . ?
C2 C1 N1 109.63(13) . . ?
C2 C1 H1 125.2 . . ?
N2 C2 H2 126.9 . . ?
C1 C2 N2 106.13(13) . . ?
C1 C2 H2 126.9 . . ?
N1 C3 N2 110.80(13) . . ?
N1 C3 H3 124.6 . . ?
N2 C3 H3 124.6 . . ?
C5 C4 N2 120.20(13) . . ?
C9 C4 N2 119.74(12) . . ?
C9 C4 C5 120.06(13) . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.44(14) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.56(13) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C8 117.80(13) . . ?
C6 C7 C10 121.41(13) . . ?
C8 C7 C10 120.78(13) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.25(14) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 H9 120.1 . . ?
C8 C9 C4 119.89(13) . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C7 120.63(14) . . ?
C15 C10 C7 121.56(13) . . ?
C15 C10 C11 117.80(13) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.63(14) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.33(13) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 N3 119.72(13) . . ?
C12 C13 C14 120.41(13) . . ?
C14 C13 N3 119.87(13) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.46(14) . . ?
C15 C14 H14 120.3 . . ?
C10 C15 H15 119.3 . . ?
C14 C15 C10 121.34(13) . . ?
C14 C15 H15 119.3 . . ?
N3 C16 H16 124.6 . . ?
N4 C16 N3 110.74(13) . . ?
N4 C16 H16 124.6 . . ?
N3 C17 H17 126.9 . . ?
C18 C17 N3 106.24(13) . . ?
C18 C17 H17 126.9 . . ?
N4 C18 H18 125.2 . . ?
C17 C18 N4 109.64(13) . . ?
C17 C18 H18 125.2 . . ?
O1 C19 C20 116.48(14) . . ?
O2 C19 O1 125.23(14) . . ?
O2 C19 C20 118.26(13) . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 C19 109.96(12) . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C22 C21 C20 119.22(14) . . ?
C22 C21 C26 119.03(15) . . ?
C26 C21 C20 121.72(14) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.59(16) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.49(17) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.52(18) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.89(17) . . ?
C26 C25 H25 119.1 . . ?
C21 C26 C27 123.23(14) . . ?
C25 C26 C21 118.46(15) . . ?
C25 C26 C27 118.30(15) . . ?
C26 C27 H27A 108.2 . . ?
C26 C27 H27B 108.2 . . ?
C26 C27 C28 116.17(13) . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 H27A 108.2 . . ?
C28 C27 H27B 108.2 . . ?
O3 C28 Co1 61.0(3) . 2_546 ?
O3 C28 O4 120.93(13) . . ?
O3 C28 C27 122.01(13) . . ?
O4 C28 Co1 60.0(3) . 2_546 ?
O4 C28 C27 117.07(13) . . ?
C27 C28 Co1 177.0(3) . 2_546 ?
O1 Ni1 O3 164.0(3) . 2_556 ?
O1 Ni1 O4 103.2(3) . 2_556 ?
O1 Ni1 O5 96.9(3) . . ?
O1 Ni1 N1 91.0(3) . . ?
O1 Ni1 N4 88.5(2) . 4_376 ?
O1 Ni1 C28 133.6(3) . 2_556 ?
O3 Ni1 C28 30.35(9) 2_556 2_556 ?
O4 Ni1 O3 60.77(17) 2_556 2_556 ?
O4 Ni1 C28 30.42(9) 2_556 2_556 ?
O5 Ni1 O3 99.1(3) . 2_556 ?
O5 Ni1 O4 159.7(3) . 2_556 ?
O5 Ni1 C28 129.4(3) . 2_556 ?
N1 Ni1 O3 88.8(2) . 2_556 ?
N1 Ni1 O4 88.0(2) . 2_556 ?
N1 Ni1 O5 94.1(3) . . ?
N1 Ni1 N4 176.3(4) . 4_376 ?
N1 Ni1 C28 87.8(2) . 2_556 ?
N4 Ni1 O3 90.6(2) 4_376 2_556 ?
N4 Ni1 O4 88.5(2) 4_376 2_556 ?
N4 Ni1 O5 89.7(2) 4_376 . ?
N4 Ni1 C28 89.9(2) 4_376 2_556 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C19 O2 10.7(4) . . . . ?
Co1 O1 C19 C20 -167.3(3) . . . . ?
Co1 O3 C28 O4 0.4(3) 2_546 . . . ?
Co1 O3 C28 C27 -179.4(3) 2_546 . . . ?
Co1 O4 C28 O3 -0.4(3) 2_546 . . . ?
Co1 O4 C28 C27 179.4(3) 2_546 . . . ?
Co1 N1 C1 C2 163.0(4) . . . . ?
Co1 N1 C3 N2 -163.8(3) . . . . ?
Co1 N4 C16 N3 177.4(4) 4_775 . . . ?
Co1 N4 C18 C17 -177.4(4) 4_775 . . . ?
O1 C19 C20 C21 77.20(16) . . . . ?
O2 C19 C20 C21 -100.90(16) . . . . ?
N1 C1 C2 N2 0.06(16) . . . . ?
N2 C4 C5 C6 179.19(14) . . . . ?
N2 C4 C9 C8 -179.43(13) . . . . ?
N3 C13 C14 C15 -179.39(13) . . . . ?
N3 C17 C18 N4 -0.69(18) . . . . ?
C1 N1 C3 N2 0.11(16) . . . . ?
C2 N2 C3 N1 -0.08(17) . . . . ?
C2 N2 C4 C5 -24.4(2) . . . . ?
C2 N2 C4 C9 155.38(14) . . . . ?
C3 N1 C1 C2 -0.10(17) . . . . ?
C3 N2 C2 C1 0.01(16) . . . . ?
C3 N2 C4 C5 159.25(15) . . . . ?
C3 N2 C4 C9 -20.9(2) . . . . ?
C4 N2 C2 C1 -176.87(13) . . . . ?
C4 N2 C3 N1 176.85(13) . . . . ?
C4 C5 C6 C7 0.3(2) . . . . ?
C5 C4 C9 C8 0.4(2) . . . . ?
C5 C6 C7 C8 0.3(2) . . . . ?
C5 C6 C7 C10 -178.78(14) . . . . ?
C6 C7 C8 C9 -0.5(2) . . . . ?
C6 C7 C10 C11 22.2(2) . . . . ?
C6 C7 C10 C15 -157.76(15) . . . . ?
C7 C8 C9 C4 0.2(2) . . . . ?
C7 C10 C11 C12 -178.43(14) . . . . ?
C7 C10 C15 C14 178.60(14) . . . . ?
C8 C7 C10 C11 -156.84(15) . . . . ?
C8 C7 C10 C15 23.2(2) . . . . ?
C9 C4 C5 C6 -0.6(2) . . . . ?
C10 C7 C8 C9 178.53(14) . . . . ?
C10 C11 C12 C13 -0.7(2) . . . . ?
C11 C10 C15 C14 -1.3(2) . . . . ?
C11 C12 C13 N3 179.56(13) . . . . ?
C11 C12 C13 C14 -0.4(2) . . . . ?
C12 C13 C14 C15 0.6(2) . . . . ?
C13 N3 C16 N4 -178.14(13) . . . . ?
C13 N3 C17 C18 178.80(14) . . . . ?
C13 C14 C15 C10 0.3(2) . . . . ?
C15 C10 C11 C12 1.5(2) . . . . ?
C16 N3 C13 C12 -26.2(2) . . . . ?
C16 N3 C13 C14 153.74(14) . . . . ?
C16 N3 C17 C18 0.06(17) . . . . ?
C16 N4 C18 C17 1.07(18) . . . . ?
C17 N3 C13 C12 155.26(15) . . . . ?
C17 N3 C13 C14 -24.8(2) . . . . ?
C17 N3 C16 N4 0.62(17) . . . . ?
C18 N4 C16 N3 -1.03(17) . . . . ?
C19 C20 C21 C22 -98.25(16) . . . . ?
C19 C20 C21 C26 79.84(17) . . . . ?
C20 C21 C22 C23 178.55(15) . . . . ?
C20 C21 C26 C25 -177.35(14) . . . . ?
C20 C21 C26 C27 1.9(2) . . . . ?
C21 C22 C23 C24 -0.9(3) . . . . ?
C21 C26 C27 C28 104.02(17) . . . . ?
C22 C21 C26 C25 0.7(2) . . . . ?
C22 C21 C26 C27 -179.96(14) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C24 C25 C26 C21 -1.4(3) . . . . ?
C24 C25 C26 C27 179.24(17) . . . . ?
C25 C26 C27 C28 -76.69(19) . . . . ?
C26 C21 C22 C23 0.4(2) . . . . ?
C26 C27 C28 O3 -13.9(2) . . . . ?
C26 C27 C28 O4 166.25(13) . . . . ?
Ni1 O1 C19 O2 11.8(3) . . . . ?
Ni1 O1 C19 C20 -166.2(2) . . . . ?
Ni1 N1 C1 C2 164.6(2) . . . . ?
Ni1 N1 C3 N2 -164.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
