# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_WLO-ZYQ-L6-3-100K
_database_code_depnum_ccdc_archive 'CCDC 2171268'
loop_
_audit_author_name
_audit_author_address
'shufang xue'
;ZSTU
China
;
_audit_update_record             
;
2022-05-07 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2022-04-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H24 N6 Ni2 O4'
_chemical_formula_sum            'C32 H24 N6 Ni2 O4'
_chemical_formula_weight         673.99
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4320(4)
_cell_length_b                   7.3863(3)
_cell_length_c                   14.9045(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.356(2)
_cell_angle_gamma                90
_cell_volume                     1368.60(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4672
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0930
_cell_measurement_theta_min      2.1300
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.795
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7958
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.185
_diffrn_reflns_theta_min         2.127
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2547
_reflns_number_total             2948
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2948
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.065
_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)+(0.0305P)²+1.2597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0819
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C15(H15)
;
_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 0.08585(2) 0.36493(4) 0.40918(2) 0.01611(10) Uani 1 1 d . . . . .
N1 N 0.16375(14) 0.4697(3) 0.31883(12) 0.0173(4) Uani 1 1 d . . . . .
N2 N 0.27146(14) 0.5077(3) 0.34002(11) 0.0175(4) Uani 1 1 d . . . . .
N3 N 0.01346(14) 0.2554(3) 0.51156(11) 0.0165(4) Uani 1 1 d . . . . .
O1 O -0.04027(12) 0.3611(2) 0.34635(10) 0.0208(4) Uani 1 1 d . . . . .
O2 O 0.21554(12) 0.3735(2) 0.47053(10) 0.0185(3) Uani 1 1 d . . . . .
C1 C 0.02202(19) 0.5029(3) 0.21014(14) 0.0202(5) Uani 1 1 d . . . . .
C2 C -0.05958(19) 0.4301(3) 0.26590(14) 0.0204(5) Uani 1 1 d . . . . .
C3 C -0.16602(19) 0.4369(4) 0.23532(15) 0.0241(5) Uani 1 1 d . . . . .
H3 H -0.2217 0.3887 0.2716 0.029 Uiso 1 1 calc R U . . .
C4 C -0.1914(2) 0.5128(4) 0.15294(16) 0.0282(6) Uani 1 1 d . . . . .
H4 H -0.2645 0.5186 0.1341 0.034 Uiso 1 1 calc R U . . .
C5 C -0.1112(2) 0.5811(4) 0.09702(16) 0.0284(6) Uani 1 1 d . . . . .
H5 H -0.1290 0.6311 0.0401 0.034 Uiso 1 1 calc R U . . .
C6 C -0.0069(2) 0.5746(3) 0.12574(14) 0.0229(5) Uani 1 1 d . . . . .
H6 H 0.0480 0.6197 0.0877 0.027 Uiso 1 1 calc R U . . .
C7 C 0.13060(18) 0.5194(3) 0.24006(14) 0.0195(5) Uani 1 1 d . . . . .
H7 H 0.1816 0.5699 0.2000 0.023 Uiso 1 1 calc R U . . .
C8 C 0.28953(17) 0.4518(3) 0.42196(14) 0.0166(5) Uani 1 1 d . . . . .
C9 C 0.39735(17) 0.4782(3) 0.46213(14) 0.0165(5) Uani 1 1 d . . . . .
C10 C 0.42045(17) 0.4118(3) 0.54806(14) 0.0181(5) Uani 1 1 d . . . . .
H10 H 0.3660 0.3513 0.5810 0.022 Uiso 1 1 calc R U . . .
C11 C 0.47904(18) 0.5669(3) 0.41465(14) 0.0184(5) Uani 1 1 d . . . . .
H11 H 0.4647 0.6126 0.3562 0.022 Uiso 1 1 calc R U . . .
C12 C -0.08900(17) 0.2009(3) 0.50705(14) 0.0192(5) Uani 1 1 d . . . . .
H12 H -0.1284 0.2226 0.4533 0.023 Uiso 1 1 calc R U . . .
C13 C -0.14011(19) 0.1143(3) 0.57733(15) 0.0224(5) Uani 1 1 d . . . . .
H13 H -0.2128 0.0765 0.5713 0.027 Uiso 1 1 calc R U . . .
C14 C -0.08392(19) 0.0833(3) 0.65658(15) 0.0224(5) Uani 1 1 d . . . . .
H14 H -0.1169 0.0236 0.7057 0.027 Uiso 1 1 calc R U . . .
C16 C 0.06731(18) 0.2283(3) 0.58953(14) 0.0210(5) Uani 1 1 d . . . . .
H16 H 0.1394 0.2701 0.5947 0.025 Uiso 1 1 calc R U . . .
C15 C 0.02109(18) 0.1417(3) 0.66188(14) 0.0210(5) Uani 1 1 d . . . . .
H15 H 0.0617 0.1226 0.7152 0.025 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 N1 1.8347(18) . ?
Ni1 N3 1.9518(18) . ?
Ni1 O1 1.8214(15) . ?
Ni1 O2 1.8498(15) . ?
N1 N2 1.402(2) . ?
N1 C7 1.295(3) . ?
N2 C8 1.307(3) . ?
N3 C12 1.337(3) . ?
N3 C16 1.353(3) . ?
O1 C2 1.324(3) . ?
O2 C8 1.309(3) . ?
C1 C2 1.421(3) . ?
C1 C6 1.409(3) . ?
C1 C7 1.424(3) . ?
C2 C3 1.398(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.364(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.477(3) . ?
C9 C10 1.400(3) . ?
C9 C11 1.404(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(3) 3_666 ?
C11 C10 1.374(3) 3_666 ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.385(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.382(3) . ?
C15 H15 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
N1 Ni1 N3 175.29(8) . . ?
N1 Ni1 O2 83.45(7) . . ?
O1 Ni1 N1 94.92(7) . . ?
O1 Ni1 N3 89.77(7) . . ?
O1 Ni1 O2 178.32(7) . . ?
O2 Ni1 N3 91.85(7) . . ?
N2 N1 Ni1 115.26(13) . . ?
C7 N1 Ni1 128.22(16) . . ?
C7 N1 N2 116.45(18) . . ?
C8 N2 N1 107.79(17) . . ?
C12 N3 Ni1 121.95(15) . . ?
C12 N3 C16 117.70(19) . . ?
C16 N3 Ni1 120.34(15) . . ?
C2 O1 Ni1 127.63(15) . . ?
C8 O2 Ni1 110.80(13) . . ?
C2 C1 C7 121.9(2) . . ?
C6 C1 C2 119.0(2) . . ?
C6 C1 C7 118.9(2) . . ?
O1 C2 C1 123.3(2) . . ?
O1 C2 C3 118.4(2) . . ?
C3 C2 C1 118.3(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.7(2) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 H6 119.0 . . ?
C5 C6 C1 122.0(2) . . ?
C5 C6 H6 119.0 . . ?
N1 C7 C1 123.7(2) . . ?
N1 C7 H7 118.1 . . ?
C1 C7 H7 118.1 . . ?
N2 C8 O2 122.6(2) . . ?
N2 C8 C9 119.15(19) . . ?
O2 C8 C9 118.23(19) . . ?
C10 C9 C8 120.33(19) . . ?
C10 C9 C11 118.7(2) . . ?
C11 C9 C8 120.98(19) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(2) 3_666 . ?
C11 C10 H10 119.6 3_666 . ?
C9 C11 H11 119.7 . . ?
C10 C11 C9 120.6(2) 3_666 . ?
C10 C11 H11 119.7 3_666 . ?
N3 C12 H12 118.6 . . ?
N3 C12 C13 122.8(2) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.3(2) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 118.0(2) . . ?
C15 C14 H14 121.0 . . ?
N3 C16 H16 118.9 . . ?
N3 C16 C15 122.2(2) . . ?
C15 C16 H16 118.9 . . ?
C14 C15 C16 119.9(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 N2 C8 1.5(2) . . . . ?
Ni1 N1 C7 C1 1.3(4) . . . . ?
Ni1 N3 C12 C13 176.48(18) . . . . ?
Ni1 N3 C16 C15 -176.15(18) . . . . ?
Ni1 O1 C2 C1 7.6(3) . . . . ?
Ni1 O1 C2 C3 -170.41(17) . . . . ?
Ni1 O2 C8 N2 -2.6(3) . . . . ?
Ni1 O2 C8 C9 177.19(15) . . . . ?
N1 Ni1 O1 C2 -4.9(2) . . . . ?
N1 Ni1 O2 C8 2.53(15) . . . . ?
N1 N2 C8 O2 0.8(3) . . . . ?
N1 N2 C8 C9 -179.01(18) . . . . ?
N2 N1 C7 C1 -175.4(2) . . . . ?
N2 C8 C9 C10 -176.8(2) . . . . ?
N2 C8 C9 C11 2.0(3) . . . . ?
N3 Ni1 O1 C2 174.6(2) . . . . ?
N3 Ni1 O2 C8 -177.02(15) . . . . ?
N3 C12 C13 C14 0.6(4) . . . . ?
N3 C16 C15 C14 -1.3(4) . . . . ?
O1 Ni1 N1 N2 177.27(15) . . . . ?
O1 Ni1 N1 C7 0.5(2) . . . . ?
O1 C2 C3 C4 177.9(2) . . . . ?
O2 Ni1 N1 N2 -2.30(15) . . . . ?
O2 Ni1 N1 C7 -179.0(2) . . . . ?
O2 C8 C9 C10 3.4(3) . . . . ?
O2 C8 C9 C11 -177.8(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C1 C6 C5 2.0(4) . . . . ?
C2 C1 C7 N1 0.4(4) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C3 C4 C5 C6 -1.1(4) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C6 C1 C2 O1 -179.5(2) . . . . ?
C6 C1 C2 C3 -1.5(3) . . . . ?
C6 C1 C7 N1 175.0(2) . . . . ?
C7 N1 N2 C8 178.6(2) . . . . ?
C7 C1 C2 O1 -4.9(4) . . . . ?
C7 C1 C2 C3 173.1(2) . . . . ?
C7 C1 C6 C5 -172.8(2) . . . . ?
C8 C9 C10 C11 178.9(2) . . . 3_666 ?
C8 C9 C11 C10 -178.9(2) . . . 3_666 ?
C10 C9 C11 C10 -0.1(4) . . . 3_666 ?
C11 C9 C10 C11 0.1(4) . . . 3_666 ?
C12 N3 C16 C15 2.3(3) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C16 N3 C12 C13 -1.9(3) . . . . ?

_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_WL-ZYQ-L6-100K
_database_code_depnum_ccdc_archive 'CCDC 2171269'
loop_
_audit_author_name
_audit_author_address
'shufang xue'
;ZSTU
China
;
_audit_update_record             
;
2022-05-07 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2022-04-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H44 N10 Ni2 O4, 2(C H4 O)'
_chemical_formula_sum            'C54 H52 N10 Ni2 O6'
_chemical_formula_weight         1054.47
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.0951(2)
_cell_length_b                   17.7060(3)
_cell_length_c                   15.7973(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.189(2)
_cell_angle_gamma                90
_cell_volume                     2533.54(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18844
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      29.5400
_cell_measurement_theta_min      1.7370
_shelx_estimated_absorpt_T_max   1.00000
_shelx_estimated_absorpt_T_min   0.93307
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34634
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.267
_diffrn_reflns_theta_min         1.732
_diffrn_ambient_temperature      101(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5197
_reflns_number_total             6050
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6050
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.080
_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)+(0.0530P)²+2.3043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1091
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
1.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
1.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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 0.53115(3) 0.18006(2) 0.71556(2) 0.01378(9) Uani 1 1 d . . . . .
O1 O 0.59947(15) 0.20711(8) 0.60303(9) 0.0178(3) Uani 1 1 d . . . . .
O2 O 0.48689(14) 0.14009(7) 0.83121(8) 0.0140(3) Uani 1 1 d . . . . .
O3 O -0.0479(2) -0.01356(15) 0.86117(16) 0.0611(6) Uani 1 1 d . . . . .
H3 H -0.1322 0.0024 0.8504 0.092 Uiso 1 1 calc R U . . .
N1 N 0.69605(18) 0.10727(8) 0.73960(10) 0.0132(3) Uani 1 1 d . . . . .
N2 N 0.68661(18) 0.06227(9) 0.81184(10) 0.0138(3) Uani 1 1 d . . . . .
N3 N 0.34811(19) 0.24924(9) 0.69585(11) 0.0184(3) Uani 1 1 d . . . . .
N4 N 0.39367(18) 0.08487(9) 0.66207(10) 0.0177(3) Uani 1 1 d . . . . .
N5 N 0.66826(19) 0.26751(9) 0.77895(11) 0.0183(3) Uani 1 1 d . . . . .
C1 C 0.8350(2) 0.14179(10) 0.62198(12) 0.0154(4) Uani 1 1 d . . . . .
C2 C 0.7313(2) 0.19409(11) 0.58057(12) 0.0151(4) Uani 1 1 d . . . . .
C3 C 0.7788(2) 0.23341(11) 0.50941(12) 0.0189(4) Uani 1 1 d . . . . .
H3A H 0.7146 0.2678 0.4811 0.023 Uiso 1 1 calc R U . . .
C4 C 0.9155(2) 0.22280(11) 0.48054(13) 0.0199(4) Uani 1 1 d . . . . .
H4 H 0.9421 0.2502 0.4341 0.024 Uiso 1 1 calc R U . . .
C5 C 1.0147(2) 0.17088(12) 0.52076(13) 0.0212(4) Uani 1 1 d . . . . .
H5 H 1.1069 0.1631 0.5012 0.025 Uiso 1 1 calc R U . . .
C6 C 0.9733(2) 0.13159(11) 0.58981(13) 0.0191(4) Uani 1 1 d . . . . .
H6 H 1.0390 0.0969 0.6163 0.023 Uiso 1 1 calc R U . . .
C7 C 0.8090(2) 0.09818(10) 0.69691(12) 0.0155(4) Uani 1 1 d . . . . .
H7 H 0.8778 0.0615 0.7152 0.019 Uiso 1 1 calc R U . . .
C8 C 0.5722(2) 0.08434(10) 0.85245(11) 0.0129(4) Uani 1 1 d . . . . .
C9 C 0.5385(2) 0.04020(10) 0.92875(11) 0.0128(3) Uani 1 1 d . . . . .
C10 C 0.4210(2) 0.06376(10) 0.97320(12) 0.0148(4) Uani 1 1 d . . . . .
H10 H 0.3678 0.1066 0.9554 0.018 Uiso 1 1 calc R U . . .
C11 C 0.6178(2) -0.02418(10) 0.95644(12) 0.0153(4) Uani 1 1 d . . . . .
H11 H 0.6967 -0.0405 0.9276 0.018 Uiso 1 1 calc R U . . .
C12 C 0.3312(2) 0.29932(12) 0.63186(14) 0.0229(4) Uani 1 1 d . . . . .
H12 H 0.4090 0.3065 0.5983 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2035(3) 0.34061(13) 0.61365(14) 0.0270(5) Uani 1 1 d . . . . .
H13 H 0.1966 0.3756 0.5696 0.032 Uiso 1 1 calc R U . . .
C14 C 0.0860(3) 0.32907(13) 0.66194(15) 0.0279(5) Uani 1 1 d . . . . .
H14 H -0.0019 0.3555 0.6504 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1020(2) 0.27735(13) 0.72780(14) 0.0262(5) Uani 1 1 d . . . . .
H15 H 0.0247 0.2683 0.7613 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2341(2) 0.23933(12) 0.74310(13) 0.0207(4) Uani 1 1 d . . . . .
H16 H 0.2447 0.2054 0.7881 0.025 Uiso 1 1 calc R U . . .
C17 C 0.3913(2) 0.06966(12) 0.57872(13) 0.0223(4) Uani 1 1 d . . . . .
H17 H 0.4433 0.1013 0.5450 0.027 Uiso 1 1 calc R U . . .
C18 C 0.3151(3) 0.00906(13) 0.54047(14) 0.0278(5) Uani 1 1 d . . . . .
H18 H 0.3154 0.0008 0.4824 0.033 Uiso 1 1 calc R U . . .
C19 C 0.2384(3) -0.03899(12) 0.58986(15) 0.0275(5) Uani 1 1 d . . . . .
H19 H 0.1866 -0.0802 0.5658 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2409(3) -0.02407(13) 0.67565(15) 0.0277(5) Uani 1 1 d . . . . .
H20 H 0.1917 -0.0556 0.7108 0.033 Uiso 1 1 calc R U . . .
C21 C 0.3175(2) 0.03841(12) 0.70881(13) 0.0224(4) Uani 1 1 d . . . . .
H21 H 0.3159 0.0487 0.7665 0.027 Uiso 1 1 calc R U . . .
C22 C 0.6887(2) 0.33498(12) 0.74313(15) 0.0238(4) Uani 1 1 d . . . . .
H22 H 0.6358 0.3461 0.6915 0.029 Uiso 1 1 calc R U . . .
C23 C 0.7853(3) 0.38898(12) 0.77981(16) 0.0281(5) Uani 1 1 d . . . . .
H23 H 0.7952 0.4355 0.7535 0.034 Uiso 1 1 calc R U . . .
C24 C 0.8664(3) 0.37296(13) 0.85562(15) 0.0279(5) Uani 1 1 d . . . . .
H24 H 0.9331 0.4080 0.8806 0.033 Uiso 1 1 calc R U . . .
C25 C 0.8467(3) 0.30374(13) 0.89391(14) 0.0251(5) Uani 1 1 d . . . . .
H25 H 0.8992 0.2913 0.9453 0.030 Uiso 1 1 calc R U . . .
C26 C 0.7465(2) 0.25360(11) 0.85345(13) 0.0207(4) Uani 1 1 d . . . . .
H26 H 0.7326 0.2074 0.8796 0.025 Uiso 1 1 calc R U . . .
C27 C 0.0421(5) 0.0443(4) 0.8986(3) 0.111(2) Uani 1 1 d . . . . .
H27A H 0.0010 0.0623 0.9487 0.166 Uiso 1 1 calc R U . . .
H27B H 0.0471 0.0851 0.8589 0.166 Uiso 1 1 calc R U . . .
H27C H 0.1395 0.0250 0.9137 0.166 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 O1 1.9939(13) . ?
Ni1 O2 2.0330(13) . ?
Ni1 N1 1.9878(16) . ?
Ni1 N3 2.0676(17) . ?
Ni1 N4 2.2196(17) . ?
Ni1 N5 2.1747(17) . ?
O1 C2 1.302(2) . ?
O2 C8 1.281(2) . ?
O3 C27 1.408(5) . ?
N1 N2 1.401(2) . ?
N1 C7 1.289(2) . ?
N2 C8 1.330(2) . ?
N3 C12 1.343(3) . ?
N3 C16 1.343(3) . ?
N4 C17 1.342(3) . ?
N4 C21 1.340(3) . ?
N5 C22 1.342(3) . ?
N5 C26 1.342(3) . ?
C1 C2 1.436(3) . ?
C1 C6 1.410(3) . ?
C1 C7 1.451(3) . ?
C2 C3 1.422(3) . ?
C3 C4 1.375(3) . ?
C4 C5 1.400(3) . ?
C5 C6 1.375(3) . ?
C8 C9 1.491(2) . ?
C9 C10 1.395(3) . ?
C9 C11 1.398(3) . ?
C10 C11 1.386(3) 3_657 ?
C11 C10 1.386(3) 3_657 ?
C12 C13 1.380(3) . ?
C13 C14 1.383(3) . ?
C14 C15 1.384(3) . ?
C15 C16 1.380(3) . ?
C17 C18 1.386(3) . ?
C18 C19 1.385(3) . ?
C19 C20 1.379(3) . ?
C20 C21 1.385(3) . ?
C22 C23 1.389(3) . ?
C23 C24 1.378(4) . ?
C24 C25 1.386(3) . ?
C25 C26 1.386(3) . ?

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 O2 171.03(5) . . ?
O1 Ni1 N3 92.00(6) . . ?
O1 Ni1 N4 93.05(6) . . ?
O1 Ni1 N5 91.57(6) . . ?
O2 Ni1 N3 96.86(6) . . ?
O2 Ni1 N4 85.83(6) . . ?
O2 Ni1 N5 89.20(6) . . ?
N1 Ni1 O1 92.03(6) . . ?
N1 Ni1 O2 79.04(6) . . ?
N1 Ni1 N3 174.97(7) . . ?
N1 Ni1 N4 88.27(6) . . ?
N1 Ni1 N5 88.99(6) . . ?
N3 Ni1 N4 88.53(6) . . ?
N3 Ni1 N5 93.89(7) . . ?
N5 Ni1 N4 174.70(6) . . ?
C2 O1 Ni1 124.72(12) . . ?
C8 O2 Ni1 109.83(11) . . ?
N2 N1 Ni1 115.07(11) . . ?
C7 N1 Ni1 127.17(13) . . ?
C7 N1 N2 117.76(15) . . ?
C8 N2 N1 109.52(14) . . ?
C12 N3 Ni1 122.70(14) . . ?
C16 N3 Ni1 119.38(13) . . ?
C16 N3 C12 117.59(18) . . ?
C17 N4 Ni1 118.97(14) . . ?
C21 N4 Ni1 123.92(14) . . ?
C21 N4 C17 117.01(18) . . ?
C22 N5 Ni1 122.35(15) . . ?
C26 N5 Ni1 120.64(13) . . ?
C26 N5 C22 116.79(18) . . ?
C2 C1 C7 124.45(17) . . ?
C6 C1 C2 119.26(17) . . ?
C6 C1 C7 116.29(17) . . ?
O1 C2 C1 124.98(17) . . ?
O1 C2 C3 118.81(17) . . ?
C3 C2 C1 116.22(17) . . ?
C4 C3 C2 122.91(18) . . ?
C3 C4 C5 120.27(18) . . ?
C6 C5 C4 118.75(19) . . ?
C5 C6 C1 122.58(19) . . ?
N1 C7 C1 123.87(17) . . ?
O2 C8 N2 125.57(16) . . ?
O2 C8 C9 116.85(16) . . ?
N2 C8 C9 117.57(16) . . ?
C10 C9 C8 118.23(16) . . ?
C10 C9 C11 118.92(17) . . ?
C11 C9 C8 122.84(17) . . ?
C11 C10 C9 120.98(17) 3_657 . ?
C10 C11 C9 120.11(17) 3_657 . ?
N3 C12 C13 122.9(2) . . ?
C12 C13 C14 119.0(2) . . ?
C13 C14 C15 118.6(2) . . ?
C16 C15 C14 119.0(2) . . ?
N3 C16 C15 122.90(19) . . ?
N4 C17 C18 123.1(2) . . ?
C19 C18 C17 119.2(2) . . ?
C20 C19 C18 118.1(2) . . ?
C19 C20 C21 119.2(2) . . ?
N4 C21 C20 123.3(2) . . ?
N5 C22 C23 122.9(2) . . ?
C24 C23 C22 119.3(2) . . ?
C23 C24 C25 118.8(2) . . ?
C24 C25 C26 118.1(2) . . ?
N5 C26 C25 124.14(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
