# Supplementary Information (SI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_NiMOF
_database_code_depnum_ccdc_archive 'CCDC 2370376'
loop_
_audit_author_name
_audit_author_address
'Liming Fan'
;North University of China
China
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-10-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_NiMOF               
;
PROBLEM: D-H Bond Without Acceptor  O5       --H5       .     Please Check
RESPONSE: The solvent molecules inside pores are highly disordered, which supposed to form hydrogen bond with water molecules have been removed by the SQUEEZE routine in the PLATON software package.
;
# Added during the CSD deposition process: Saturday 13 July 2024 05:30 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H40 Ni3 O20'
_chemical_formula_sum            'C48 H40 Ni3 O20'
_chemical_formula_weight         1112.93

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   23.2911(15)
_cell_length_b                   18.3233(11)
_cell_length_c                   16.5576(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.174(2)
_cell_angle_gamma                90
_cell_volume                     6851.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.56

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.872
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6919
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0783 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.9282.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42535
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.537
_diffrn_reflns_theta_max         26.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7044
_reflns_number_gt                5436
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0519P)²+10.5710P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7044
_refine_ls_number_parameters     422
_refine_ls_number_restraints     391
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1143
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.12391(2) 0.23633(2) 0.62714(2) 0.01573(10) Uani 1 1 d . . . . .
Ni2 Ni 0.000000 0.75329(2) 0.250000 0.01289(12) Uani 1 2 d S T P . .
O1 O 0.09134(10) 0.61904(10) 0.28631(13) 0.0300(5) Uani 1 1 d . . . . .
O1W O 0.08621(8) 0.25334(9) 0.72729(11) 0.0149(4) Uani 1 1 d D . . . .
H1WA H 0.0898(12) 0.2980(6) 0.7413(15) 0.018 Uiso 1 1 d D U . . .
H1WB H 0.1086(11) 0.2275(10) 0.7654(13) 0.018 Uiso 1 1 d D U . . .
O2 O 0.02533(8) 0.67488(9) 0.34311(11) 0.0175(4) Uani 1 1 d . . . . .
O3 O 0.34116(11) 0.66440(12) 0.68441(13) 0.0380(6) Uani 1 1 d . . . . .
O4 O 0.32110(9) 0.65473(10) 0.80925(12) 0.0247(5) Uani 1 1 d . . . . .
O5 O 0.18891(12) 0.31505(13) 0.66132(17) 0.0475(7) Uani 1 1 d D . . . .
H5 H 0.199(2) 0.329(2) 0.7129(10) 0.071 Uiso 1 1 d D U . . .
O6 O 0.07428(11) 0.32187(12) 0.56431(14) 0.0362(6) Uani 1 1 d D . . . .
H6 H 0.0648(18) 0.313(2) 0.5110(8) 0.054 Uiso 1 1 d D U . . .
O7 O 0.13478(9) 0.18673(10) 0.51155(12) 0.0257(5) Uani 1 1 d . . . . .
O8 O 0.06154(9) 0.15967(10) 0.56786(11) 0.0212(4) Uani 1 1 d . . . . .
O9 O 0.02666(11) -0.16127(12) 0.33451(14) 0.0329(5) Uani 1 1 d D U . . .
H9B H 0.0648(6) -0.165(3) 0.352(4) 0.049 Uiso 0.617(11) 1 d D U P A 4
H9A H 0.014(4) -0.163(5) 0.379(4) 0.049 Uiso 0.383(11) 1 d D U P A 3
C1 C 0.06100(13) 0.62321(14) 0.33936(17) 0.0198(6) Uani 1 1 d . . . . .
C2 C 0.06805(13) 0.56265(14) 0.40235(18) 0.0210(6) Uani 1 1 d . . . . .
C3 C 0.08548(16) 0.49403(16) 0.3816(2) 0.0354(8) Uani 1 1 d . . . . .
H3 H 0.090483 0.484975 0.327278 0.043 Uiso 1 1 calc R U . . .
C4 C 0.09558(16) 0.43852(16) 0.4411(2) 0.0391(9) Uani 1 1 d . . . . .
H4 H 0.106604 0.391314 0.426536 0.047 Uiso 1 1 calc R U . . .
C5 C 0.08966(14) 0.45153(16) 0.52202(19) 0.0270(7) Uani 1 1 d . . . . .
C6 C 0.07183(13) 0.51932(15) 0.54108(19) 0.0256(7) Uani 1 1 d . . . . .
H6A H 0.066915 0.528623 0.595427 0.031 Uiso 1 1 calc R U . . .
C7 C 0.06087(13) 0.57456(15) 0.48181(18) 0.0237(6) Uani 1 1 d . . . . .
H7 H 0.048273 0.621100 0.496026 0.028 Uiso 1 1 calc R U . . .
C8 C 0.10509(15) 0.39304(16) 0.5888(2) 0.0192(8) Uani 0.860(6) 1 d . U P B 1
H8 H 0.095242 0.411229 0.640766 0.023 Uiso 0.860(6) 1 calc R U P B 1
C8' C 0.1248(10) 0.3715(11) 0.5516(15) 0.024(3) Uani 0.140(6) 1 d . U P B 2
H8' H 0.149995 0.352027 0.515567 0.028 Uiso 0.140(6) 1 calc R U P B 2
C9 C 0.17256(16) 0.37948(17) 0.6064(2) 0.0241(9) Uani 0.860(6) 1 d . U P B 1
H9 H 0.182339 0.368367 0.552181 0.029 Uiso 0.860(6) 1 calc R U P B 1
C9' C 0.1574(9) 0.3860(9) 0.6493(13) 0.012(3) Uani 0.140(6) 1 d . U P B 2
H9' H 0.131070 0.396822 0.687348 0.015 Uiso 0.140(6) 1 calc R U P B 2
C10 C 0.20619(15) 0.44875(16) 0.6421(2) 0.0354(8) Uani 1 1 d . . . . .
C11 C 0.23744(15) 0.48382(18) 0.5934(2) 0.0381(8) Uani 1 1 d . . . . .
H11 H 0.236274 0.466119 0.539129 0.046 Uiso 1 1 calc R U . . .
C12 C 0.27074(15) 0.54512(18) 0.6235(2) 0.0358(8) Uani 1 1 d . . . . .
H12 H 0.292311 0.568757 0.589185 0.043 Uiso 1 1 calc R U . . .
C13 C 0.27342(13) 0.57287(15) 0.70214(19) 0.0252(7) Uani 1 1 d . . . . .
C14 C 0.24084(15) 0.53894(18) 0.7506(2) 0.0356(8) Uani 1 1 d . . . . .
H14 H 0.241367 0.557382 0.804430 0.043 Uiso 1 1 calc R U . . .
C15 C 0.20680(16) 0.47686(18) 0.7199(2) 0.0418(9) Uani 1 1 d . . . . .
H15 H 0.183956 0.453981 0.753063 0.050 Uiso 1 1 calc R U . . .
C16 C 0.31460(13) 0.63590(15) 0.73411(18) 0.0232(6) Uani 1 1 d . . . . .
C17 C 0.08871(13) 0.14963(14) 0.51142(17) 0.0207(6) Uani 1 1 d . . . . .
C18' C 0.0618(4) 0.0930(8) 0.4479(9) 0.0172(16) Uani 0.617(11) 1 d . U P A 4
C18 C 0.0739(7) 0.0933(14) 0.4447(15) 0.018(2) Uani 0.383(11) 1 d . U P A 3
C19' C 0.0989(4) 0.0559(4) 0.4067(5) 0.0249(14) Uani 0.617(11) 1 d . U P A 4
H19' H 0.138991 0.070626 0.414128 0.030 Uiso 0.617(11) 1 calc R U P A 4
C19 C 0.1098(6) 0.0707(7) 0.3952(8) 0.0204(17) Uani 0.383(11) 1 d . U P A 3
H19 H 0.146100 0.095255 0.397946 0.024 Uiso 0.383(11) 1 calc R U P A 3
C20' C 0.0766(4) -0.0031(4) 0.3544(4) 0.0231(13) Uani 0.617(11) 1 d . U P A 4
H20' H 0.101415 -0.027751 0.325452 0.028 Uiso 0.617(11) 1 calc R U P A 4
C20 C 0.0939(5) 0.0134(5) 0.3422(6) 0.0205(17) Uani 0.383(11) 1 d . U P A 3
H20 H 0.119799 -0.001888 0.309233 0.025 Uiso 0.383(11) 1 calc R U P A 3
C21' C 0.0182(4) -0.0258(4) 0.3448(5) 0.0194(14) Uani 0.617(11) 1 d . U P A 4
C21 C 0.0402(6) -0.0238(5) 0.3350(6) 0.010(2) Uani 0.383(11) 1 d . . P A 3
C22' C -0.0176(4) 0.0132(3) 0.3826(4) 0.0225(13) Uani 0.617(11) 1 d . U P A 4
H22' H -0.058253 0.000433 0.372682 0.027 Uiso 0.617(11) 1 calc R U P A 4
C22 C 0.0019(5) -0.0001(6) 0.3801(8) 0.0210(16) Uani 0.383(11) 1 d . U P A 3
H22 H -0.035456 -0.022994 0.374166 0.025 Uiso 0.383(11) 1 calc R U P A 3
C23' C 0.0038(4) 0.0708(4) 0.4350(6) 0.0222(13) Uani 0.617(11) 1 d . U P A 4
H23' H -0.021832 0.095509 0.462578 0.027 Uiso 0.617(11) 1 calc R U P A 4
C23 C 0.0188(6) 0.0588(8) 0.4355(10) 0.0222(18) Uani 0.383(11) 1 d . U P A 3
H23 H -0.007529 0.075490 0.467204 0.027 Uiso 0.383(11) 1 calc R U P A 3
C24' C -0.0047(3) -0.0943(2) 0.2947(3) 0.0165(12) Uani 0.617(11) 1 d . U P A 4
H24' H -0.047947 -0.099580 0.291267 0.020 Uiso 0.617(11) 1 calc R U P A 4
C24 C 0.0269(6) -0.0926(4) 0.2810(5) 0.020(2) Uani 0.383(11) 1 d . . P A 3
H24 H 0.059682 -0.098419 0.252183 0.024 Uiso 0.383(11) 1 calc R 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
Ni1 O5 2.067(2) . ?
Ni1 O6 2.070(2) . ?
Ni1 O4 2.0795(19) 4_546 ?
Ni1 O1W 2.0812(18) . ?
Ni1 O8 2.0853(19) . ?
Ni1 O7 2.1886(19) . ?
Ni1 C17 2.469(3) . ?
Ni2 O2 2.0841(17) . ?
Ni2 O2 2.0841(17) 2 ?
Ni2 O9 2.090(2) 1_565 ?
Ni2 O9 2.090(2) 2_565 ?
Ni2 O1W 2.1349(19) 5_566 ?
Ni2 O1W 2.1349(19) 6_565 ?
O1 C1 1.257(3) . ?
O1W H1WA 0.848(10) . ?
O1W H1WB 0.856(10) . ?
O2 C1 1.271(3) . ?
O3 C16 1.258(3) . ?
O4 C16 1.264(3) . ?
O5 C9 1.482(4) . ?
O5 C9' 1.483(18) . ?
O5 H5 0.867(10) . ?
O6 C8 1.496(4) . ?
O6 C8' 1.54(2) . ?
O6 H6 0.872(10) . ?
O7 C17 1.270(3) . ?
O8 C17 1.264(3) . ?
O9 C24' 1.496(5) . ?
O9 C24 1.540(8) . ?
O9 H9B 0.866(10) . ?
O9 H9A 0.863(10) . ?
C1 C2 1.504(4) . ?
C2 C7 1.384(4) . ?
C2 C3 1.390(4) . ?
C3 C4 1.395(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(4) . ?
C5 C8 1.519(4) . ?
C5 C8' 1.69(2) . ?
C6 C7 1.389(4) . ?
C6 H6A 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.547(5) . ?
C8 H8 1.0000 . ?
C8' C9' 1.63(3) . ?
C8' H8' 1.0000 . ?
C9 C10 1.532(4) . ?
C9 H9 1.0000 . ?
C9' C10 1.642(18) . ?
C9' H9' 1.0000 . ?
C10 C11 1.371(5) . ?
C10 C15 1.384(5) . ?
C11 C12 1.386(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(4) . ?
C13 C16 1.512(4) . ?
C14 C15 1.408(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.49(2) . ?
C17 C18' 1.502(14) . ?
C18' C23' 1.377(11) . ?
C18' C19' 1.400(14) . ?
C18 C19 1.37(2) . ?
C18 C23 1.40(2) . ?
C19' C20' 1.403(10) . ?
C19' H19' 0.9500 . ?
C19 C20 1.360(15) . ?
C19 H19 0.9500 . ?
C20' C21' 1.394(8) . ?
C20' H20' 0.9500 . ?
C20 C21 1.403(12) . ?
C20 H20 0.9500 . ?
C21' C22' 1.361(8) . ?
C21' C24' 1.528(9) . ?
C21 C22 1.365(13) . ?
C21 C24 1.532(12) . ?
C22' C23' 1.380(10) . ?
C22' H22' 0.9500 . ?
C22 C23 1.409(17) . ?
C22 H22 0.9500 . ?
C23' H23' 0.9500 . ?
C23 H23 0.9500 . ?
C24' C24' 1.547(12) 2 ?
C24' H24' 1.0000 . ?
C24 C24 1.41(2) 2 ?
C24 H24 1.0000 . ?

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 Ni1 O6 83.72(9) . . ?
O5 Ni1 O4 92.53(9) . 4_546 ?
O6 Ni1 O4 176.09(9) . 4_546 ?
O5 Ni1 O1W 95.79(10) . . ?
O6 Ni1 O1W 89.68(8) . . ?
O4 Ni1 O1W 91.82(7) 4_546 . ?
O5 Ni1 O8 167.95(10) . . ?
O6 Ni1 O8 91.98(8) . . ?
O4 Ni1 O8 91.47(8) 4_546 . ?
O1W Ni1 O8 95.44(7) . . ?
O5 Ni1 O7 107.18(10) . . ?
O6 Ni1 O7 92.57(9) . . ?
O4 Ni1 O7 87.45(8) 4_546 . ?
O1W Ni1 O7 157.02(7) . . ?
O8 Ni1 O7 61.64(7) . . ?
O5 Ni1 C17 137.99(11) . . ?
O6 Ni1 C17 93.37(9) . . ?
O4 Ni1 C17 88.66(8) 4_546 . ?
O1W Ni1 C17 126.15(8) . . ?
O8 Ni1 C17 30.77(8) . . ?
O7 Ni1 C17 30.89(8) . . ?
O2 Ni2 O2 92.85(10) . 2 ?
O2 Ni2 O9 92.13(8) . 1_565 ?
O2 Ni2 O9 174.50(8) 2 1_565 ?
O2 Ni2 O9 174.51(8) . 2_565 ?
O2 Ni2 O9 92.13(8) 2 2_565 ?
O9 Ni2 O9 82.99(12) 1_565 2_565 ?
O2 Ni2 O1W 86.48(7) . 5_566 ?
O2 Ni2 O1W 89.03(7) 2 5_566 ?
O9 Ni2 O1W 93.60(8) 1_565 5_566 ?
O9 Ni2 O1W 91.28(8) 2_565 5_566 ?
O2 Ni2 O1W 89.03(7) . 6_565 ?
O2 Ni2 O1W 86.47(7) 2 6_565 ?
O9 Ni2 O1W 91.28(8) 1_565 6_565 ?
O9 Ni2 O1W 93.60(8) 2_565 6_565 ?
O1W Ni2 O1W 173.48(9) 5_566 6_565 ?
Ni1 O1W Ni2 136.92(9) . 5_566 ?
Ni1 O1W H1WA 109.2(19) . . ?
Ni2 O1W H1WA 92.3(19) 5_566 . ?
Ni1 O1W H1WB 101.8(19) . . ?
Ni2 O1W H1WB 106(2) 5_566 . ?
H1WA O1W H1WB 109.3(15) . . ?
C1 O2 Ni2 123.18(17) . . ?
C16 O4 Ni1 127.25(18) . 4_556 ?
C9 O5 Ni1 109.09(19) . . ?
C9' O5 Ni1 105.6(7) . . ?
C9 O5 H5 110(3) . . ?
C9' O5 H5 83(3) . . ?
Ni1 O5 H5 119(3) . . ?
C8 O6 Ni1 110.61(18) . . ?
C8' O6 Ni1 99.5(8) . . ?
C8 O6 H6 115(3) . . ?
C8' O6 H6 89(3) . . ?
Ni1 O6 H6 110(3) . . ?
C17 O7 Ni1 86.86(16) . . ?
C17 O8 Ni1 91.66(16) . . ?
C24' O9 H9B 125(4) . . ?
Ni2 O9 H9B 106(4) 1_545 . ?
C24 O9 H9A 125(7) . . ?
Ni2 O9 H9A 116(7) 1_545 . ?
O1 C1 O2 124.4(2) . . ?
O1 C1 C2 117.1(2) . . ?
O2 C1 C2 118.5(2) . . ?
C7 C2 C3 119.2(3) . . ?
C7 C2 C1 121.7(2) . . ?
C3 C2 C1 119.0(3) . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 C8 120.2(3) . . ?
C4 C5 C8 121.0(3) . . ?
C6 C5 C8' 150.6(9) . . ?
C4 C5 C8' 88.6(9) . . ?
C5 C6 C7 120.7(3) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C2 C7 C6 120.8(3) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
O6 C8 C5 113.9(2) . . ?
O6 C8 C9 108.0(3) . . ?
C5 C8 C9 107.4(3) . . ?
O6 C8 H8 109.1 . . ?
C5 C8 H8 109.1 . . ?
C9 C8 H8 109.1 . . ?
O6 C8' C9' 98.4(15) . . ?
O6 C8' C5 102.7(14) . . ?
C9' C8' C5 102.7(15) . . ?
O6 C8' H8' 116.8 . . ?
C9' C8' H8' 116.8 . . ?
C5 C8' H8' 116.8 . . ?
O5 C9 C10 113.1(3) . . ?
O5 C9 C8 109.9(3) . . ?
C10 C9 C8 109.8(3) . . ?
O5 C9 H9 107.9 . . ?
C10 C9 H9 107.9 . . ?
C8 C9 H9 107.9 . . ?
O5 C9' C8' 94.9(14) . . ?
O5 C9' C10 107.1(12) . . ?
C8' C9' C10 101.8(14) . . ?
O5 C9' H9' 116.7 . . ?
C8' C9' H9' 116.7 . . ?
C10 C9' H9' 116.7 . . ?
C11 C10 C15 119.1(3) . . ?
C11 C10 C9 117.1(3) . . ?
C15 C10 C9 123.7(3) . . ?
C11 C10 C9' 147.9(8) . . ?
C15 C10 C9' 92.4(8) . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 121.8(3) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C14 C13 C12 118.5(3) . . ?
C14 C13 C16 122.2(3) . . ?
C12 C13 C16 119.2(3) . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C10 C15 C14 120.9(3) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
O3 C16 O4 124.8(3) . . ?
O3 C16 C13 117.4(3) . . ?
O4 C16 C13 117.8(2) . . ?
O8 C17 O7 119.8(2) . . ?
O8 C17 C18 125.6(8) . . ?
O7 C17 C18 114.5(7) . . ?
O8 C17 C18' 114.9(5) . . ?
O7 C17 C18' 125.3(5) . . ?
O8 C17 Ni1 57.58(14) . . ?
O7 C17 Ni1 62.25(14) . . ?
C18 C17 Ni1 173.8(8) . . ?
C18' C17 Ni1 172.2(5) . . ?
C23' C18' C19' 118.8(10) . . ?
C23' C18' C17 122.5(9) . . ?
C19' C18' C17 118.4(7) . . ?
C19 C18 C23 118.3(18) . . ?
C19 C18 C17 126.0(13) . . ?
C23 C18 C17 115.6(14) . . ?
C18' C19' C20' 119.7(7) . . ?
C18' C19' H19' 120.2 . . ?
C20' C19' H19' 120.2 . . ?
C20 C19 C18 120.6(12) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21' C20' C19' 120.2(6) . . ?
C21' C20' H20' 119.9 . . ?
C19' C20' H20' 119.9 . . ?
C19 C20 C21 121.7(9) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22' C21' C20' 118.8(7) . . ?
C22' C21' C24' 120.7(6) . . ?
C20' C21' C24' 120.5(6) . . ?
C22 C21 C20 119.1(8) . . ?
C22 C21 C24 121.0(9) . . ?
C20 C21 C24 119.8(9) . . ?
C21' C22' C23' 121.6(6) . . ?
C21' C22' H22' 119.2 . . ?
C23' C22' H22' 119.2 . . ?
C21 C22 C23 119.0(10) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C18' C23' C22' 120.8(8) . . ?
C18' C23' H23' 119.6 . . ?
C22' C23' H23' 119.6 . . ?
C18 C23 C22 121.1(13) . . ?
C18 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
O9 C24' C21' 111.6(4) . . ?
O9 C24' C24' 104.7(5) . 2 ?
O9 C24' H24' 108.8 . . ?
C21' C24' H24' 108.8 . . ?
C24' C24' H24' 108.8 2 . ?
C24 C24 C21 116.1(7) 2 . ?
C24 C24 O9 106.9(8) 2 . ?
C21 C24 O9 111.4(6) . . ?
C24 C24 H24 107.3 2 . ?
C21 C24 H24 107.3 . . ?
O9 C24 H24 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni2 O2 C1 O1 10.6(4) . . . . ?
Ni2 O2 C1 C2 -169.61(18) . . . . ?
O1 C1 C2 C7 149.7(3) . . . . ?
O2 C1 C2 C7 -30.1(4) . . . . ?
O1 C1 C2 C3 -26.6(4) . . . . ?
O2 C1 C2 C3 153.6(3) . . . . ?
C7 C2 C3 C4 -0.2(5) . . . . ?
C1 C2 C3 C4 176.2(3) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C3 C4 C5 C6 2.1(5) . . . . ?
C3 C4 C5 C8 -175.3(3) . . . . ?
C3 C4 C5 C8' -166.5(8) . . . . ?
C4 C5 C6 C7 -1.2(5) . . . . ?
C8 C5 C6 C7 176.3(3) . . . . ?
C8' C5 C6 C7 155.0(16) . . . . ?
C3 C2 C7 C6 1.1(4) . . . . ?
C1 C2 C7 C6 -175.2(3) . . . . ?
C5 C6 C7 C2 -0.4(4) . . . . ?
Ni1 O6 C8 C5 152.8(2) . . . . ?
Ni1 O6 C8 C9 33.6(3) . . . . ?
C6 C5 C8 O6 128.9(3) . . . . ?
C4 C5 C8 O6 -53.7(4) . . . . ?
C6 C5 C8 C9 -111.6(3) . . . . ?
C4 C5 C8 C9 65.8(4) . . . . ?
Ni1 O6 C8' C9' -61.5(13) . . . . ?
Ni1 O6 C8' C5 -166.6(9) . . . . ?
C6 C5 C8' O6 93.2(16) . . . . ?
C4 C5 C8' O6 -107.5(12) . . . . ?
C6 C5 C8' C9' -9(3) . . . . ?
C4 C5 C8' C9' 150.7(13) . . . . ?
Ni1 O5 C9 C10 161.9(3) . . . . ?
Ni1 O5 C9 C8 38.8(3) . . . . ?
O6 C8 C9 O5 -47.9(4) . . . . ?
C5 C8 C9 O5 -171.2(3) . . . . ?
O6 C8 C9 C10 -173.0(3) . . . . ?
C5 C8 C9 C10 63.7(4) . . . . ?
Ni1 O5 C9' C8' -55.8(13) . . . . ?
Ni1 O5 C9' C10 -159.7(8) . . . . ?
O6 C8' C9' O5 79.5(14) . . . . ?
C5 C8' C9' O5 -175.3(11) . . . . ?
O6 C8' C9' C10 -171.8(11) . . . . ?
C5 C8' C9' C10 -66.6(15) . . . . ?
O5 C9 C10 C11 124.3(4) . . . . ?
C8 C9 C10 C11 -112.5(4) . . . . ?
O5 C9 C10 C15 -55.3(5) . . . . ?
C8 C9 C10 C15 67.9(4) . . . . ?
O5 C9' C10 C11 81.3(16) . . . . ?
C8' C9' C10 C11 -18(2) . . . . ?
O5 C9' C10 C15 -108.1(11) . . . . ?
C8' C9' C10 C15 152.9(13) . . . . ?
C15 C10 C11 C12 2.2(5) . . . . ?
C9 C10 C11 C12 -177.4(3) . . . . ?
C9' C10 C11 C12 171.4(13) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C11 C12 C13 C14 -1.4(5) . . . . ?
C11 C12 C13 C16 174.8(3) . . . . ?
C12 C13 C14 C15 1.1(5) . . . . ?
C16 C13 C14 C15 -175.0(3) . . . . ?
C11 C10 C15 C14 -2.6(5) . . . . ?
C9 C10 C15 C14 177.1(3) . . . . ?
C9' C10 C15 C14 -176.8(7) . . . . ?
C13 C14 C15 C10 0.9(5) . . . . ?
Ni1 O4 C16 O3 0.0(4) 4_556 . . . ?
Ni1 O4 C16 C13 177.88(18) 4_556 . . . ?
C14 C13 C16 O3 -178.2(3) . . . . ?
C12 C13 C16 O3 5.8(4) . . . . ?
C14 C13 C16 O4 3.8(4) . . . . ?
C12 C13 C16 O4 -172.2(3) . . . . ?
Ni1 O8 C17 O7 -2.4(3) . . . . ?
Ni1 O8 C17 C18 173.5(11) . . . . ?
Ni1 O8 C17 C18' 178.0(6) . . . . ?
Ni1 O7 C17 O8 2.3(3) . . . . ?
Ni1 O7 C17 C18 -174.0(10) . . . . ?
Ni1 O7 C17 C18' -178.2(7) . . . . ?
O8 C17 C18' C23' 20.0(13) . . . . ?
O7 C17 C18' C23' -159.5(8) . . . . ?
O8 C17 C18' C19' -153.0(8) . . . . ?
O7 C17 C18' C19' 27.5(13) . . . . ?
O8 C17 C18 C19 -164.3(15) . . . . ?
O7 C17 C18 C19 12(2) . . . . ?
O8 C17 C18 C23 13(2) . . . . ?
O7 C17 C18 C23 -171.2(12) . . . . ?
C23' C18' C19' C20' -0.8(15) . . . . ?
C17 C18' C19' C20' 172.5(8) . . . . ?
C23 C18 C19 C20 -4(3) . . . . ?
C17 C18 C19 C20 173.0(15) . . . . ?
C18' C19' C20' C21' -1.3(11) . . . . ?
C18 C19 C20 C21 1.1(19) . . . . ?
C19' C20' C21' C22' 4.2(10) . . . . ?
C19' C20' C21' C24' -174.1(5) . . . . ?
C19 C20 C21 C22 2.4(15) . . . . ?
C19 C20 C21 C24 -174.0(9) . . . . ?
C20' C21' C22' C23' -5.0(11) . . . . ?
C24' C21' C22' C23' 173.3(6) . . . . ?
C20 C21 C22 C23 -3.0(15) . . . . ?
C24 C21 C22 C23 173.4(9) . . . . ?
C19' C18' C23' C22' 0.0(15) . . . . ?
C17 C18' C23' C22' -173.0(8) . . . . ?
C21' C22' C23' C18' 3.0(13) . . . . ?
C19 C18 C23 C22 3(3) . . . . ?
C17 C18 C23 C22 -174.0(13) . . . . ?
C21 C22 C23 C18 0(2) . . . . ?
Ni2 O9 C24' C21' -171.5(4) 1_545 . . . ?
Ni2 O9 C24' C24' -47.7(6) 1_545 . . 2 ?
C22' C21' C24' O9 -114.2(7) . . . . ?
C20' C21' C24' O9 64.1(8) . . . . ?
C22' C21' C24' C24' 127.5(7) . . . 2 ?
C20' C21' C24' C24' -54.3(9) . . . 2 ?
C22 C21 C24 C24 57.7(14) . . . 2 ?
C20 C21 C24 C24 -125.9(13) . . . 2 ?
C22 C21 C24 O9 -64.9(13) . . . . ?
C20 C21 C24 O9 111.4(10) . . . . ?
Ni2 O9 C24 C24 46.9(11) 1_545 . . 2 ?
Ni2 O9 C24 C21 174.7(6) 1_545 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA O1 0.848(10) 1.690(12) 2.526(2) 168(3) 6_566 yes
O1W H1WB O3 0.856(10) 1.709(12) 2.539(3) 162(3) 4_546 yes
O9 H9B^d O3 0.866(10) 2.41(4) 3.170(3) 147(5) 7_556 yes
O9 H9A^c O8 0.863(10) 2.15(6) 2.909(3) 147(9) 5_556 yes

_refine_diff_density_max         0.563
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.073



_exptl_crystal_preparation       Luminescent
