# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2428761'
loop_
_audit_author_name
_audit_author_address
'Jia Li'
;ningbo university
China
;
_audit_update_record             
;
2025-03-04 deposited with the CCDC.	2025-05-01 downloaded from the CCDC.
;
_audit_creation_date             2025-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ni7Me
_chemical_formula_moiety         '0.5(C101.38 H82.46 N8 Ni14 O52)'
_chemical_formula_sum            'C50 H42 N4 Ni7 O26'
_chemical_formula_weight         1525.84
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           32
_space_group_name_H-M_alt        'P b a 2'
_space_group_name_Hall           'P 2 -2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   13.721(2)
_cell_length_b                   19.762(3)
_cell_length_c                   12.978(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3519.1(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8575
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5840
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1914 before and 0.0800 after correction.
The Ratio of minimum to maximum transmission is 0.7837.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18961
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.086
_diffrn_reflns_theta_max         25.086
_diffrn_reflns_theta_min         2.393
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    0.952
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                5319
_reflns_number_total             6109
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Flack x determined using 2079 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6109
_refine_ls_number_restraints     447
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.040
_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)+(0.0351P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0754
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H7-O7
 0.8 with sigma of 0.02
 H6A-O6
 0.8 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C18 \\sim C17 \\sim C16 \\sim C15 \\sim C14: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.001
Uanis(C18) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
5.a Rotating group:
 O5(H5A,H5B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C16(H16), C21(H21), C23(H23), C25(H25)
5.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
C1 C 0.3515(4) 0.3275(3) 0.2909(5) 0.0174(13) Uani 1 1 d . U . . .
C2 C 0.2742(4) 0.2760(3) 0.2755(5) 0.0197(13) Uani 1 1 d . U . . .
C3 C 0.2960(4) 0.2081(3) 0.2581(6) 0.0311(15) Uani 1 1 d . U . . .
H3 H 0.359704 0.192783 0.265244 0.037 Uiso 1 1 calc R . . . .
C4 C 0.2247(4) 0.1645(3) 0.2309(6) 0.0293(15) Uani 1 1 d . U . . .
H4 H 0.241186 0.119422 0.219526 0.035 Uiso 1 1 calc R . . . .
C5 C 0.1769(4) 0.2939(3) 0.2713(6) 0.0259(14) Uani 1 1 d . U . . .
H5 H 0.157534 0.337573 0.288548 0.031 Uiso 1 1 calc R . . . .
C6 C 0.1091(5) 0.2467(3) 0.2412(6) 0.0274(15) Uani 1 1 d . U . . .
H6 H 0.044375 0.260157 0.235722 0.033 Uiso 1 1 calc R . . . .
C7 C 0.4969(4) 0.6522(3) 0.5579(5) 0.0215(14) Uani 1 1 d . U . . .
C8 C 0.4298(4) 0.7138(3) 0.5466(5) 0.0215(13) Uani 1 1 d . U . . .
C9 C 0.4611(5) 0.7781(3) 0.5381(7) 0.0383(17) Uani 1 1 d . U . . .
H9 H 0.527581 0.787404 0.539384 0.046 Uiso 1 1 calc R . . . .
C10 C 0.3954(5) 0.8303(3) 0.5276(7) 0.0409(18) Uani 1 1 d . U . . .
H10 H 0.419198 0.874044 0.520034 0.049 Uiso 1 1 calc R . . . .
C11 C 0.3301(4) 0.7042(3) 0.5464(7) 0.0368(17) Uani 1 1 d . U . . .
H11 H 0.304643 0.660708 0.551393 0.044 Uiso 1 1 calc R . . . .
C12 C 0.2683(4) 0.7587(3) 0.5387(7) 0.0376(17) Uani 1 1 d . U . . .
H12 H 0.201465 0.750963 0.541548 0.045 Uiso 1 1 calc R . . . .
C13 C 0.8150(4) 0.5115(3) 0.3619(5) 0.0183(13) Uani 1 1 d . U . . .
C14 C 1.000000 0.500000 0.3629(7) 0.0215(16) Uani 1 2 d S TU P . .
H14 H 0.999999 0.500002 0.434577 0.026 Uiso 1 2 calc RS T P . .
C15 C 0.9132(4) 0.5028(4) 0.3086(5) 0.0252(13) Uani 1 1 d . U . . .
C16 C 0.9135(5) 0.5013(4) 0.2006(6) 0.0373(15) Uani 1 1 d . U . . .
H16 H 0.854722 0.501095 0.165019 0.045 Uiso 1 1 calc R . . . .
C17 C 1.000000 0.500000 0.1467(9) 0.046(2) Uani 0.95(3) 2 d S TU P . .
C18 C 1.000000 0.500000 0.0326(12) 0.047(2) Uani 0.74(2) 2 d S TU P . .
H18A H 1.023180 0.457121 0.007958 0.071 Uiso 0.372(12) 1 calc GR . . A -1
H18B H 1.041892 0.535378 0.007958 0.071 Uiso 0.372(12) 1 calc GR . . A -1
H18C H 0.934927 0.507501 0.007958 0.071 Uiso 0.372(12) 1 calc GR . . A -1
C19 C 0.6731(4) 0.5481(3) 0.7216(5) 0.0186(13) Uani 1 1 d . U . . .
C20 C 0.7023(4) 0.5611(3) 0.8314(5) 0.0221(12) Uani 1 1 d . U . . .
C21 C 0.7697(6) 0.6112(4) 0.8536(6) 0.0409(17) Uani 1 1 d . U . . .
H21 H 0.802038 0.632808 0.799863 0.049 Uiso 1 1 calc R . . . .
C22 C 0.7900(6) 0.6301(4) 0.9558(6) 0.0447(17) Uani 1 1 d . U . . .
C23 C 0.7405(5) 0.5962(4) 1.0332(5) 0.0359(16) Uani 1 1 d . U . . .
H23 H 0.750047 0.609348 1.101308 0.043 Uiso 1 1 calc R . . . .
C24 C 0.6779(4) 0.5438(3) 1.0126(5) 0.0199(12) Uani 1 1 d . U . . .
C25 C 0.6574(5) 0.5265(3) 0.9109(5) 0.0214(13) Uani 1 1 d . U . . .
H25 H 0.613630 0.491863 0.896528 0.026 Uiso 1 1 calc R . . . .
C26 C 0.8667(8) 0.6834(6) 0.9754(8) 0.093(4) Uani 1 1 d . U . . .
H26A H 0.918356 0.664340 1.015898 0.140 Uiso 1 1 calc GR . . . .
H26B H 0.838042 0.720697 1.011807 0.140 Uiso 1 1 calc GR . . . .
H26C H 0.892334 0.699002 0.910787 0.140 Uiso 1 1 calc GR . . . .
C27 C 0.6254(4) 0.5087(3) 1.0997(5) 0.0168(12) Uani 1 1 d . U . . .
N1 N 0.1311(4) 0.1831(2) 0.2196(4) 0.0163(11) Uani 1 1 d . . . . .
N2 N 0.2988(3) 0.8210(2) 0.5277(4) 0.0185(12) Uani 1 1 d . . . . .
Ni4 Ni 0.52426(5) 0.38593(3) 0.18263(6) 0.01359(17) Uani 1 1 d . . . . .
Ni3 Ni 0.60252(5) 0.52608(3) 0.32903(6) 0.01090(17) Uani 1 1 d . . . . .
Ni1 Ni 0.70055(5) 0.59788(3) 0.50902(6) 0.01228(17) Uani 1 1 d . . . . .
Ni2 Ni 0.500000 0.500000 0.58649(8) 0.0110(2) Uani 1 2 d S T P . .
O1 O 0.4271(3) 0.3187(2) 0.2397(4) 0.0238(10) Uani 1 1 d . . . . .
O2 O 0.3328(3) 0.37867(18) 0.3473(3) 0.0186(9) Uani 1 1 d . . . . .
O3 O 0.5855(3) 0.6627(2) 0.5437(4) 0.0232(11) Uani 1 1 d . . . . .
O4 O 0.4558(3) 0.59853(19) 0.5785(4) 0.0304(12) Uani 1 1 d . . . . .
O5 O 0.4978(3) 0.3388(2) 0.0400(4) 0.0364(12) Uani 1 1 d . . . . .
H5A H 0.447945 0.309965 0.022785 0.055 Uiso 1 1 d GR . . . .
H5B H 0.533261 0.342336 -0.019671 0.055 Uiso 1 1 d GR . . . .
O6 O 0.5361(3) 0.43509(19) 0.3172(3) 0.0152(9) Uani 1 1 d D . . . .
O7 O 0.6096(3) 0.5200(2) 0.4834(3) 0.0137(9) Uani 1 1 d D . . . .
O8 O 0.7420(3) 0.49138(19) 0.3109(3) 0.0191(10) Uani 1 1 d . . . . .
O9 O 0.8152(3) 0.5396(2) 0.4499(3) 0.0208(10) Uani 1 1 d . . . . .
O10 O 0.7306(3) 0.5705(2) 0.6534(3) 0.0266(11) Uani 1 1 d . . . . .
O11 O 0.5952(3) 0.5178(2) 0.7067(3) 0.0269(11) Uani 1 1 d . . . . .
O12 O 0.5966(3) 0.5459(2) 1.1724(3) 0.0174(9) Uani 1 1 d . . . . .
O13 O 0.6137(3) 0.4464(2) 1.0943(3) 0.0218(10) Uani 1 1 d . . . . .
H7 H 0.644(4) 0.489(2) 0.496(6) 0.04(2) Uiso 1 1 d D . . . .
H6A H 0.554(6) 0.405(3) 0.355(6) 0.08(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.482(8) . ?
C1 O1 1.244(7) . ?
C1 O2 1.274(7) . ?
C2 C3 1.394(8) . ?
C2 C5 1.381(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.351(8) . ?
C4 H4 0.9300 . ?
C4 N1 1.344(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(8) . ?
C6 H6 0.9300 . ?
C6 N1 1.323(8) . ?
C7 C8 1.533(8) . ?
C7 O3 1.248(7) . ?
C7 O4 1.230(7) . ?
C8 C9 1.348(9) . ?
C8 C11 1.381(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(9) . ?
C10 H10 0.9300 . ?
C10 N2 1.337(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(9) . ?
C12 H12 0.9300 . ?
C12 N2 1.308(8) . ?
C13 C15 1.525(8) . ?
C13 O8 1.264(7) . ?
C13 O9 1.271(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(8) . ?
C14 C15 1.385(8) 2_765 ?
C15 C16 1.401(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(9) . ?
C17 C18 1.481(17) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.502(9) . ?
C19 O10 1.266(7) . ?
C19 O11 1.240(7) . ?
C20 C21 1.385(8) . ?
C20 C25 1.383(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.407(10) . ?
C22 C23 1.385(10) . ?
C22 C26 1.510(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(9) . ?
C24 C25 1.391(9) . ?
C24 C27 1.509(9) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 O12 1.261(7) . ?
C27 O13 1.242(7) . ?
N1 Ni4 2.059(5) 3_455 ?
N2 Ni1 2.109(5) 3_465 ?
Ni4 O1 2.023(4) . ?
Ni4 O5 2.104(5) . ?
Ni4 O6 2.005(4) . ?
Ni4 O12 2.140(4) 2_664 ?
Ni4 O13 2.062(4) 1_554 ?
Ni3 Ni3 2.9964(14) 2_665 ?
Ni3 O2 2.094(4) 2_665 ?
Ni3 O6 2.057(4) 2_665 ?
Ni3 O6 2.022(4) . ?
Ni3 O7 2.009(4) . ?
Ni3 O8 2.046(4) . ?
Ni3 O12 2.071(4) 1_554 ?
Ni1 O2 2.198(4) 2_665 ?
Ni1 O3 2.083(4) . ?
Ni1 O7 2.009(4) . ?
Ni1 O9 2.095(4) . ?
Ni1 O10 1.993(4) . ?
Ni2 O4 2.042(4) 2_665 ?
Ni2 O4 2.042(4) . ?
Ni2 O7 2.052(4) . ?
Ni2 O7 2.052(4) 2_665 ?
Ni2 O11 2.065(4) . ?
Ni2 O11 2.065(4) 2_665 ?
O5 H5A 0.9178 . ?
O5 H5B 0.9172 . ?
O6 H6A 0.81(3) . ?
O7 H7 0.80(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 C1 C2 115.4(5) . . ?
O1 C1 O2 125.8(5) . . ?
O2 C1 C2 118.5(5) . . ?
C3 C2 C1 121.9(5) . . ?
C5 C2 C1 121.4(5) . . ?
C5 C2 C3 116.6(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(6) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 118.5 . . ?
N1 C4 C3 123.1(6) . . ?
N1 C4 H4 118.5 . . ?
C2 C5 H5 120.3 . . ?
C6 C5 C2 119.4(6) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 118.3 . . ?
N1 C6 C5 123.4(6) . . ?
N1 C6 H6 118.3 . . ?
O3 C7 C8 116.0(5) . . ?
O4 C7 C8 115.5(5) . . ?
O4 C7 O3 128.5(6) . . ?
C9 C8 C7 124.4(6) . . ?
C9 C8 C11 116.4(6) . . ?
C11 C8 C7 119.1(5) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(6) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 118.4 . . ?
N2 C10 C9 123.2(6) . . ?
N2 C10 H10 118.4 . . ?
C8 C11 H11 119.9 . . ?
C12 C11 C8 120.3(6) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 118.4 . . ?
N2 C12 C11 123.2(6) . . ?
N2 C12 H12 118.4 . . ?
O8 C13 C15 115.3(6) . . ?
O8 C13 O9 127.6(5) . . ?
O9 C13 C15 117.0(5) . . ?
C15 C14 H14 120.6 . . ?
C15 C14 H14 120.6 2_765 . ?
C15 C14 C15 118.8(9) 2_765 . ?
C14 C15 C13 122.2(6) . . ?
C14 C15 C16 120.4(6) . . ?
C16 C15 C13 117.3(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(7) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C16 118.9(11) 2_765 . ?
C16 C17 C18 120.5(5) 2_765 . ?
C16 C17 C18 120.5(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O10 C19 C20 115.9(5) . . ?
O11 C19 C20 117.4(5) . . ?
O11 C19 O10 126.7(6) . . ?
C21 C20 C19 119.8(6) . . ?
C25 C20 C19 120.3(5) . . ?
C25 C20 C21 119.7(6) . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(6) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C26 118.8(7) . . ?
C23 C22 C21 117.3(6) . . ?
C23 C22 C26 123.9(7) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 122.0(7) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C25 119.8(6) . . ?
C23 C24 C27 119.9(6) . . ?
C25 C24 C27 120.1(5) . . ?
C20 C25 C24 119.8(6) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O12 C27 C24 116.3(5) . . ?
O13 C27 C24 118.3(5) . . ?
O13 C27 O12 125.5(6) . . ?
C4 N1 Ni4 121.7(4) . 3_455 ?
C6 N1 C4 117.1(5) . . ?
C6 N1 Ni4 121.1(4) . 3_455 ?
C10 N2 Ni1 121.9(4) . 3_465 ?
C12 N2 C10 116.5(5) . . ?
C12 N2 Ni1 121.5(4) . 3_465 ?
N1 Ni4 O5 92.03(19) 3 . ?
N1 Ni4 O12 169.35(18) 3 2_664 ?
N1 Ni4 O13 95.16(18) 3 1_554 ?
O1 Ni4 N1 87.09(18) . 3 ?
O1 Ni4 O5 85.28(19) . . ?
O1 Ni4 O12 85.71(16) . 2_664 ?
O1 Ni4 O13 167.67(18) . 1_554 ?
O5 Ni4 O12 95.17(17) . 2_664 ?
O6 Ni4 N1 93.43(18) . 3 ?
O6 Ni4 O1 93.03(18) . . ?
O6 Ni4 O5 174.20(17) . . ?
O6 Ni4 O12 79.15(16) . 2_664 ?
O6 Ni4 O13 98.93(17) . 1_554 ?
O13 Ni4 O5 82.53(18) 1_554 . ?
O13 Ni4 O12 93.55(16) 1_554 2_664 ?
O2 Ni3 Ni3 134.99(12) 2_665 2_665 ?
O6 Ni3 Ni3 43.18(11) . 2_665 ?
O6 Ni3 Ni3 42.26(11) 2_665 2_665 ?
O6 Ni3 O2 177.32(18) . 2_665 ?
O6 Ni3 O2 93.73(15) 2_665 2_665 ?
O6 Ni3 O6 84.79(16) . 2_665 ?
O6 Ni3 O8 96.59(16) . . ?
O6 Ni3 O12 79.61(16) 2_665 1_554 ?
O6 Ni3 O12 94.37(17) . 1_554 ?
O7 Ni3 Ni3 91.44(11) . 2_665 ?
O7 Ni3 O2 85.43(16) . 2_665 ?
O7 Ni3 O6 98.13(18) . 2_665 ?
O7 Ni3 O6 92.55(17) . . ?
O7 Ni3 O8 92.81(17) . . ?
O7 Ni3 O12 172.49(17) . 1_554 ?
O8 Ni3 Ni3 139.72(11) . 2_665 ?
O8 Ni3 O2 85.28(16) . 2_665 ?
O8 Ni3 O6 168.90(18) . 2_665 ?
O8 Ni3 O12 89.30(16) . 1_554 ?
O12 Ni3 Ni3 91.61(11) 1_554 2_665 ?
O12 Ni3 O2 87.55(16) 1_554 2_665 ?
N2 Ni1 O2 94.73(17) 3_565 2_665 ?
O3 Ni1 N2 89.54(17) . 3_565 ?
O3 Ni1 O2 85.36(17) . 2_665 ?
O3 Ni1 O9 170.60(18) . . ?
O7 Ni1 N2 176.88(19) . 3_565 ?
O7 Ni1 O2 82.76(15) . 2_665 ?
O7 Ni1 O3 92.09(16) . . ?
O7 Ni1 O9 89.14(17) . . ?
O9 Ni1 N2 88.82(18) . 3_565 ?
O9 Ni1 O2 85.55(16) . 2_665 ?
O10 Ni1 N2 88.04(19) . 3_565 ?
O10 Ni1 O2 176.43(17) . 2_665 ?
O10 Ni1 O3 96.92(18) . . ?
O10 Ni1 O7 94.39(18) . . ?
O10 Ni1 O9 92.27(18) . . ?
O4 Ni2 O4 174.2(3) 2_665 . ?
O4 Ni2 O7 90.04(18) . . ?
O4 Ni2 O7 86.16(18) . 2_665 ?
O4 Ni2 O7 90.04(18) 2_665 2_665 ?
O4 Ni2 O7 86.16(18) 2_665 . ?
O4 Ni2 O11 93.6(2) 2_665 2_665 ?
O4 Ni2 O11 93.6(2) . . ?
O4 Ni2 O11 90.8(2) 2_665 . ?
O4 Ni2 O11 90.8(2) . 2_665 ?
O7 Ni2 O7 98.6(2) . 2_665 ?
O7 Ni2 O11 171.62(17) 2_665 . ?
O7 Ni2 O11 89.80(16) . . ?
O7 Ni2 O11 171.62(17) . 2_665 ?
O7 Ni2 O11 89.80(16) 2_665 2_665 ?
O11 Ni2 O11 81.8(2) 2_665 . ?
C1 O1 Ni4 130.8(4) . . ?
C1 O2 Ni3 124.3(4) . 2_665 ?
C1 O2 Ni1 139.2(4) . 2_665 ?
Ni3 O2 Ni1 90.38(14) 2_665 2_665 ?
C7 O3 Ni1 131.9(4) . . ?
C7 O4 Ni2 134.2(4) . . ?
Ni4 O5 H5A 128.1 . . ?
Ni4 O5 H5B 128.1 . . ?
H5A O5 H5B 103.7 . . ?
Ni4 O6 Ni3 99.83(18) . 2_665 ?
Ni4 O6 Ni3 122.2(2) . . ?
Ni4 O6 H6A 101(7) . . ?
Ni3 O6 Ni3 94.55(16) . 2_665 ?
Ni3 O6 H6A 118(6) . . ?
Ni3 O6 H6A 120(6) 2_665 . ?
Ni3 O7 Ni1 98.61(17) . . ?
Ni3 O7 Ni2 128.8(2) . . ?
Ni3 O7 H7 107(6) . . ?
Ni1 O7 Ni2 119.7(2) . . ?
Ni1 O7 H7 101(5) . . ?
Ni2 O7 H7 99(6) . . ?
C13 O8 Ni3 125.1(4) . . ?
C13 O9 Ni1 124.6(4) . . ?
C19 O10 Ni1 128.5(4) . . ?
C19 O11 Ni2 138.1(4) . . ?
C27 O12 Ni4 131.0(4) . 2_666 ?
C27 O12 Ni3 127.7(4) . 1_556 ?
Ni3 O12 Ni4 95.11(16) 1_556 2_666 ?
C27 O13 Ni4 128.3(4) . 1_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
C1 C2 C3 C4 -171.2(7) . . . . ?
C1 C2 C5 C6 170.0(6) . . . . ?
C2 C1 O1 Ni4 150.0(4) . . . . ?
C2 C1 O2 Ni3 -151.0(4) . . . 2_665 ?
C2 C1 O2 Ni1 65.6(8) . . . 2_665 ?
C2 C3 C4 N1 -0.2(12) . . . . ?
C2 C5 C6 N1 2.9(11) . . . . ?
C3 C2 C5 C6 -6.0(10) . . . . ?
C3 C4 N1 C6 -3.2(10) . . . . ?
C3 C4 N1 Ni4 -178.0(6) . . . 3_455 ?
C5 C2 C3 C4 4.8(11) . . . . ?
C5 C6 N1 C4 1.8(11) . . . . ?
C5 C6 N1 Ni4 176.7(5) . . . 3_455 ?
C7 C8 C9 C10 179.6(7) . . . . ?
C7 C8 C11 C12 178.5(7) . . . . ?
C8 C7 O3 Ni1 -160.4(4) . . . . ?
C8 C7 O4 Ni2 171.6(4) . . . . ?
C8 C9 C10 N2 1.7(14) . . . . ?
C8 C11 C12 N2 2.5(13) . . . . ?
C9 C8 C11 C12 -0.6(12) . . . . ?
C9 C10 N2 C12 0.2(12) . . . . ?
C9 C10 N2 Ni1 -179.0(6) . . . 3_465 ?
C11 C8 C9 C10 -1.4(12) . . . . ?
C11 C12 N2 C10 -2.3(12) . . . . ?
C11 C12 N2 Ni1 176.9(6) . . . 3_465 ?
C13 C15 C16 C17 173.8(5) . . . . ?
C14 C15 C16 C17 -2.9(11) . . . . ?
C15 C13 O8 Ni3 -155.1(4) . . . . ?
C15 C13 O9 Ni1 149.8(4) . . . . ?
C15 C14 C15 C13 -175.2(7) 2_765 . . . ?
C15 C14 C15 C16 1.4(5) 2_765 . . . ?
C15 C16 C17 C16 1.4(5) . . . 2_765 ?
C15 C16 C17 C18 -178.6(5) . . . . ?
C19 C20 C21 C22 172.4(7) . . . . ?
C19 C20 C25 C24 -173.5(6) . . . . ?
C20 C19 O10 Ni1 -153.2(4) . . . . ?
C20 C19 O11 Ni2 164.9(5) . . . . ?
C20 C21 C22 C23 0.5(13) . . . . ?
C20 C21 C22 C26 177.9(9) . . . . ?
C21 C20 C25 C24 2.0(10) . . . . ?
C21 C22 C23 C24 3.4(13) . . . . ?
C22 C23 C24 C25 -4.6(11) . . . . ?
C22 C23 C24 C27 -179.7(7) . . . . ?
C23 C24 C25 C20 1.8(10) . . . . ?
C23 C24 C27 O12 38.1(8) . . . . ?
C23 C24 C27 O13 -142.2(6) . . . . ?
C24 C27 O12 Ni4 76.0(7) . . . 2_666 ?
C24 C27 O12 Ni3 -138.6(4) . . . 1_556 ?
C24 C27 O13 Ni4 -167.0(4) . . . 1_556 ?
C25 C20 C21 C22 -3.2(12) . . . . ?
C25 C24 C27 O12 -137.0(6) . . . . ?
C25 C24 C27 O13 42.7(8) . . . . ?
C26 C22 C23 C24 -173.9(9) . . . . ?
C27 C24 C25 C20 176.9(6) . . . . ?
O1 C1 C2 C3 35.2(9) . . . . ?
O1 C1 C2 C5 -140.6(6) . . . . ?
O1 C1 O2 Ni3 22.7(9) . . . 2_665 ?
O1 C1 O2 Ni1 -120.7(6) . . . 2_665 ?
O2 C1 C2 C3 -150.4(7) . . . . ?
O2 C1 C2 C5 33.8(9) . . . . ?
O2 C1 O1 Ni4 -23.9(10) . . . . ?
O3 C7 C8 C9 -10.3(10) . . . . ?
O3 C7 C8 C11 170.7(7) . . . . ?
O3 C7 O4 Ni2 -7.4(12) . . . . ?
O4 C7 C8 C9 170.6(7) . . . . ?
O4 C7 C8 C11 -8.4(10) . . . . ?
O4 C7 O3 Ni1 18.6(11) . . . . ?
O8 C13 C15 C14 -157.6(5) . . . . ?
O8 C13 C15 C16 25.7(9) . . . . ?
O8 C13 O9 Ni1 -27.8(9) . . . . ?
O9 C13 C15 C14 24.5(9) . . . . ?
O9 C13 C15 C16 -152.2(7) . . . . ?
O9 C13 O8 Ni3 22.6(9) . . . . ?
O10 C19 C20 C21 18.9(9) . . . . ?
O10 C19 C20 C25 -165.5(6) . . . . ?
O10 C19 O11 Ni2 -13.9(11) . . . . ?
O11 C19 C20 C21 -160.0(6) . . . . ?
O11 C19 C20 C25 15.5(9) . . . . ?
O11 C19 O10 Ni1 25.6(10) . . . . ?
O12 C27 O13 Ni4 12.7(9) . . . 1_556 ?
O13 C27 O12 Ni4 -103.7(7) . . . 2_666 ?
O13 C27 O12 Ni3 41.6(8) . . . 1_556 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.285 0.333 0.791 1072.7 168.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_1                   
;
PROBLEM: D-H Bond Without Acceptor  O5       --H5A      .     Please Check 
RESPONSE: The solvent molecules are highly disordered, which supposed to form hydrogen bond with water 
molecules have been removed by the SQUEEZE routine in the PLATON .
# end Validation Reply Form

;
