# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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. 
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data_mo_0121_2_0m
_audit_block_doi                 10.5517/ccdc.csd.cc29c1wm
_database_code_depnum_ccdc_archive 'CCDC 2125790'
loop_
_audit_author_name
_audit_author_address
aaaa
;aaa
China
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2022-03-11 downloaded from the CCDC.
;
_audit_creation_date             2021-01-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H36 N12 Ni, O4 S, 4(B H3 O3)'
_chemical_formula_sum            'C24 H48 B4 N12 Ni O16 S'
_chemical_formula_weight         894.75
_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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   20.8015(5)
_cell_length_b                   20.8015(5)
_cell_length_c                   9.7315(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4210.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0645 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.4022.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_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  0.0436
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            61995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.381
_diffrn_reflns_theta_min         2.093
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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           30.0
_diffrn_source_power             1.5
_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                3324
_reflns_number_total             4315
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.028
_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)+(0.0516P)²+1.7035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1093
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: O2(0.375) O2A(0.375)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13)
3.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C11(H11A,H11B,H11C)
3.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O5(H5), O6(H6A), O7(H7A), O8(H8A), O9(H9A)
;
_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
Ni1 Ni 0.500000 0.500000 0.000000 0.04802(13) Uani 1 2 d S . P . .
N1 N 0.50817(9) 0.40888(9) 0.39203(18) 0.0548(4) Uani 1 1 d . . . . .
N2 N 0.59586(9) 0.67523(9) 0.0978(2) 0.0576(5) Uani 1 1 d . . . . .
N3 N 0.48977(9) 0.46050(9) 0.19938(18) 0.0527(4) Uani 1 1 d . . . . .
N4 N 0.58171(9) 0.44270(9) -0.04221(18) 0.0522(4) Uani 1 1 d . . . . .
N5 N 0.55784(8) 0.57694(9) 0.07348(18) 0.0527(4) Uani 1 1 d . . . . .
N6 N 0.68295(9) 0.41400(10) -0.0689(2) 0.0604(5) Uani 1 1 d . . . . .
C2 C 0.58035(11) 0.58514(11) 0.2059(2) 0.0601(6) Uani 1 1 d . . . . .
H2 H 0.579629 0.553065 0.275366 0.072 Uiso 1 1 calc R U . . .
C3 C 0.75238(12) 0.41159(16) -0.0483(3) 0.0804(8) Uani 1 1 d . . . . .
H3A H 0.773852 0.435495 -0.121955 0.121 Uiso 1 1 calc R U . . .
H3B H 0.766783 0.366732 -0.049766 0.121 Uiso 1 1 calc R U . . .
H3C H 0.763158 0.430907 0.040602 0.121 Uiso 1 1 calc R U . . .
C4 C 0.53243(11) 0.42774(11) 0.2701(2) 0.0550(5) Uani 1 1 d . . . . .
H4 H 0.574787 0.418548 0.239341 0.066 Uiso 1 1 calc R U . . .
C5 C 0.54379(13) 0.37468(13) 0.4994(2) 0.0689(7) Uani 1 1 d . . . . .
H5A H 0.578790 0.349983 0.457518 0.103 Uiso 1 1 calc R U . . .
H5B H 0.514696 0.345387 0.547943 0.103 Uiso 1 1 calc R U . . .
H5C H 0.561692 0.405795 0.564638 0.103 Uiso 1 1 calc R U . . .
C6 C 0.58581(12) 0.39388(11) -0.1376(2) 0.0569(5) Uani 1 1 d . . . . .
H6 H 0.550223 0.375316 -0.184175 0.068 Uiso 1 1 calc R U . . .
C7 C 0.44664(12) 0.42969(11) 0.3994(2) 0.0606(6) Uani 1 1 d . . . . .
H7 H 0.417344 0.423173 0.473017 0.073 Uiso 1 1 calc R U . . .
C8 C 0.64178(11) 0.45282(12) -0.0033(2) 0.0572(5) Uani 1 1 d . . . . .
H8 H 0.654214 0.483866 0.063221 0.069 Uiso 1 1 calc R U . . .
C9 C 0.60353(12) 0.64531(12) 0.2224(3) 0.0630(6) Uani 1 1 d . . . . .
H9 H 0.621465 0.663239 0.303592 0.076 Uiso 1 1 calc R U . . .
C10 C 0.56841(11) 0.63258(11) 0.0122(2) 0.0560(5) Uani 1 1 d . . . . .
H10 H 0.557897 0.641388 -0.080913 0.067 Uiso 1 1 calc R U . . .
C11 C 0.61282(14) 0.74173(12) 0.0666(3) 0.0743(7) Uani 1 1 d . . . . .
H11A H 0.584402 0.770772 0.117584 0.112 Uiso 1 1 calc R U . . .
H11B H 0.607922 0.749409 -0.032184 0.112 Uiso 1 1 calc R U . . .
H11C H 0.657520 0.749656 0.093529 0.112 Uiso 1 1 calc R U . . .
C12 C 0.43526(12) 0.46172(11) 0.2806(2) 0.0583(5) Uani 1 1 d . . . . .
H12 H 0.395845 0.481927 0.256821 0.070 Uiso 1 1 calc R U . . .
C13 C 0.64777(12) 0.37628(12) -0.1553(2) 0.0621(6) Uani 1 1 d . . . . .
H13 H 0.663627 0.344107 -0.215684 0.075 Uiso 1 1 calc R U . . .
S1 S 0.750000 0.750000 0.45551(10) 0.0403(2) Uani 1 4 d S T P . .
O2 O 0.7011(9) 0.7049(10) 0.4202(6) 0.0742(19) Uani 0.375 1 d . . P A 1
O4 O 0.750000 0.750000 0.6084(3) 0.0558(7) Uani 1 4 d S T P A .
S2 S 0.750000 0.250000 0.500000 0.0495(2) Uani 1 4 d S T P . .
O1 O 0.76193(7) 0.30676(7) 0.58793(16) 0.0549(4) Uani 1 1 d . . . . .
O3 O 0.74155(10) 0.51397(8) 0.70003(19) 0.0776(5) Uani 1 1 d . . . . .
H3 H 0.726087 0.487539 0.643755 0.116 Uiso 1 1 calc R U . . .
O5 O 0.75977(10) 0.62304(8) 0.72447(17) 0.0761(5) Uani 1 1 d . . . . .
H5 H 0.761670 0.656882 0.677539 0.114 Uiso 1 1 calc R U . . .
O6 O 0.71735(9) 0.42089(8) 0.50133(16) 0.0617(4) Uani 1 1 d . . . . .
H6A H 0.725957 0.382287 0.518784 0.093 Uiso 1 1 calc R U . . .
O7 O 0.72695(11) 0.57958(8) 0.50684(17) 0.0750(5) Uani 1 1 d . . . . .
H7A H 0.732354 0.617920 0.482353 0.112 Uiso 1 1 calc R U . . .
O8 O 0.69550(9) 0.37798(8) 0.27698(18) 0.0723(5) Uani 1 1 d . . . . .
H8A H 0.698815 0.343033 0.319658 0.109 Uiso 1 1 calc R U . . .
O9 O 0.70166(11) 0.48785(8) 0.31080(19) 0.0791(5) Uani 1 1 d . . . . .
H9A H 0.707097 0.515082 0.373465 0.119 Uiso 1 1 calc R U . . .
B1 B 0.74253(14) 0.57329(14) 0.6427(3) 0.0608(6) Uani 1 1 d . . . . .
B2 B 0.70537(13) 0.42748(13) 0.3649(3) 0.0606(7) Uani 1 1 d . . . . .
O2A O 0.7457(17) 0.6864(3) 0.3941(6) 0.092(3) Uani 0.375 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N3 2.1178(17) . ?
Ni1 N3 2.1178(17) 5_665 ?
Ni1 N4 2.1163(19) . ?
Ni1 N4 2.1163(18) 5_665 ?
Ni1 N5 2.1262(18) . ?
Ni1 N5 2.1262(18) 5_665 ?
N1 C4 1.348(3) . ?
N1 C5 1.465(3) . ?
N1 C7 1.353(3) . ?
N2 C9 1.372(3) . ?
N2 C10 1.344(3) . ?
N2 C11 1.459(3) . ?
N3 C4 1.313(3) . ?
N3 C12 1.383(3) . ?
N4 C6 1.378(3) . ?
N4 C8 1.323(3) . ?
N5 C2 1.382(3) . ?
N5 C10 1.320(3) . ?
N6 C3 1.459(3) . ?
N6 C8 1.339(3) . ?
N6 C13 1.363(3) . ?
C2 H2 0.9500 . ?
C2 C9 1.351(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C13 1.351(3) . ?
C7 H7 0.9500 . ?
C7 C12 1.355(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
S1 O2 1.426(5) . ?
S1 O2 1.426(5) 4_565 ?
S1 O2 1.426(5) 3_655 ?
S1 O2 1.426(5) 2_665 ?
S1 O4 1.488(3) . ?
S1 O2A 1.454(5) 3_655 ?
S1 O2A 1.454(5) 4_565 ?
S1 O2A 1.454(5) . ?
S1 O2A 1.454(5) 2_665 ?
S2 O1 1.4792(14) . ?
S2 O1 1.4792(14) 7_666 ?
S2 O1 1.4792(14) 8_656 ?
S2 O1 1.4792(14) 2_655 ?
O3 H3 0.8400 . ?
O3 B1 1.355(3) . ?
O5 H5 0.8400 . ?
O5 B1 1.354(3) . ?
O6 H6A 0.8400 . ?
O6 B2 1.358(3) . ?
O7 H7A 0.8400 . ?
O7 B1 1.367(3) . ?
O8 H8A 0.8400 . ?
O8 B2 1.354(3) . ?
O9 H9A 0.8400 . ?
O9 B2 1.364(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
N3 Ni1 N3 180.0 5_665 . ?
N3 Ni1 N5 87.66(7) . 5_665 ?
N3 Ni1 N5 92.34(7) 5_665 5_665 ?
N3 Ni1 N5 92.34(7) . . ?
N3 Ni1 N5 87.66(7) 5_665 . ?
N4 Ni1 N3 92.29(7) 5_665 5_665 ?
N4 Ni1 N3 92.29(7) . . ?
N4 Ni1 N3 87.71(7) . 5_665 ?
N4 Ni1 N3 87.71(7) 5_665 . ?
N4 Ni1 N4 180.0 5_665 . ?
N4 Ni1 N5 88.01(7) . 5_665 ?
N4 Ni1 N5 91.99(7) . . ?
N4 Ni1 N5 91.99(7) 5_665 5_665 ?
N4 Ni1 N5 88.01(7) 5_665 . ?
N5 Ni1 N5 180.0 . 5_665 ?
C4 N1 C5 125.5(2) . . ?
C4 N1 C7 107.93(19) . . ?
C7 N1 C5 126.56(19) . . ?
C9 N2 C11 125.8(2) . . ?
C10 N2 C9 107.32(19) . . ?
C10 N2 C11 126.8(2) . . ?
C4 N3 Ni1 127.84(15) . . ?
C4 N3 C12 105.31(18) . . ?
C12 N3 Ni1 126.81(14) . . ?
C6 N4 Ni1 126.53(15) . . ?
C8 N4 Ni1 127.84(16) . . ?
C8 N4 C6 104.6(2) . . ?
C2 N5 Ni1 126.75(15) . . ?
C10 N5 Ni1 127.02(15) . . ?
C10 N5 C2 104.87(19) . . ?
C8 N6 C3 126.0(2) . . ?
C8 N6 C13 107.3(2) . . ?
C13 N6 C3 126.6(2) . . ?
N5 C2 H2 124.9 . . ?
C9 C2 N5 110.3(2) . . ?
C9 C2 H2 124.9 . . ?
N6 C3 H3A 109.5 . . ?
N6 C3 H3B 109.5 . . ?
N6 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4 124.5 . . ?
N3 C4 N1 111.1(2) . . ?
N3 C4 H4 124.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 H6 124.9 . . ?
C13 C6 N4 110.1(2) . . ?
C13 C6 H6 124.9 . . ?
N1 C7 H7 127.0 . . ?
N1 C7 C12 106.1(2) . . ?
C12 C7 H7 127.0 . . ?
N4 C8 N6 111.8(2) . . ?
N4 C8 H8 124.1 . . ?
N6 C8 H8 124.1 . . ?
N2 C9 H9 127.1 . . ?
C2 C9 N2 105.9(2) . . ?
C2 C9 H9 127.1 . . ?
N2 C10 H10 124.2 . . ?
N5 C10 N2 111.7(2) . . ?
N5 C10 H10 124.2 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12 125.2 . . ?
C7 C12 N3 109.6(2) . . ?
C7 C12 H12 125.2 . . ?
N6 C13 H13 126.9 . . ?
C6 C13 N6 106.1(2) . . ?
C6 C13 H13 126.9 . . ?
O2 S1 O2 152.1(5) 4_565 3_655 ?
O2 S1 O2 86.68(11) 2_665 4_565 ?
O2 S1 O2 152.1(5) 2_665 . ?
O2 S1 O2 86.68(11) 2_665 3_655 ?
O2 S1 O2 86.68(11) 4_565 . ?
O2 S1 O2 86.67(11) 3_655 . ?
O2 S1 O4 103.9(2) 4_565 . ?
O2 S1 O4 103.9(2) . . ?
O2 S1 O4 103.9(2) 3_655 . ?
O2 S1 O4 103.9(2) 2_665 . ?
O2 S1 O2A 122.9(4) 3_655 4_565 ?
O2 S1 O2A 42.2(5) 4_565 4_565 ?
O2 S1 O2A 42.2(5) 3_655 3_655 ?
O2 S1 O2A 45.0(5) 2_665 3_655 ?
O2 S1 O2A 122.9(4) 4_565 3_655 ?
O2 S1 O2A 120.6(4) 3_655 2_665 ?
O2 S1 O2A 42.2(5) 2_665 2_665 ?
O2 S1 O2A 120.6(4) . 3_655 ?
O2 S1 O2A 122.9(4) . 2_665 ?
O2 S1 O2A 45.0(5) 4_565 2_665 ?
O2 S1 O2A 120.6(4) 2_665 4_565 ?
O2 S1 O2A 45.0(5) . 4_565 ?
O2A S1 O4 114.2(2) . . ?
O2A S1 O4 114.2(2) 2_665 . ?
O2A S1 O4 114.2(2) 4_565 . ?
O2A S1 O4 114.2(2) 3_655 . ?
O2A S1 O2A 80.29(17) 4_565 2_665 ?
O2A S1 O2A 80.29(17) 3_655 2_665 ?
O2A S1 O2A 131.5(5) 4_565 3_655 ?
O2A S1 O2A 80.29(17) . 3_655 ?
O2A S1 O2A 80.29(17) . 4_565 ?
O2A S1 O2A 131.5(5) . 2_665 ?
O1 S2 O1 109.31(12) . 2_655 ?
O1 S2 O1 109.55(6) 8_656 2_655 ?
O1 S2 O1 109.55(6) 2_655 7_666 ?
O1 S2 O1 109.55(6) . 7_666 ?
O1 S2 O1 109.55(6) . 8_656 ?
O1 S2 O1 109.31(12) 8_656 7_666 ?
B1 O3 H3 109.5 . . ?
B1 O5 H5 109.5 . . ?
B2 O6 H6A 109.5 . . ?
B1 O7 H7A 109.5 . . ?
B2 O8 H8A 109.5 . . ?
B2 O9 H9A 109.5 . . ?
O3 B1 O7 118.8(2) . . ?
O5 B1 O3 117.3(2) . . ?
O5 B1 O7 123.9(2) . . ?
O6 B2 O9 118.7(2) . . ?
O8 B2 O6 124.6(2) . . ?
O8 B2 O9 116.6(2) . . ?

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 N3 C4 N1 -178.40(14) . . . . ?
Ni1 N3 C12 C7 178.00(16) . . . . ?
Ni1 N4 C6 C13 168.30(15) . . . . ?
Ni1 N4 C8 N6 -168.29(14) . . . . ?
Ni1 N5 C2 C9 -166.96(16) . . . . ?
Ni1 N5 C10 N2 167.10(15) . . . . ?
N1 C7 C12 N3 0.2(3) . . . . ?
N4 C6 C13 N6 0.6(3) . . . . ?
N5 C2 C9 N2 -0.4(3) . . . . ?
C2 N5 C10 N2 -0.2(3) . . . . ?
C3 N6 C8 N4 -178.6(2) . . . . ?
C3 N6 C13 C6 178.2(2) . . . . ?
C4 N1 C7 C12 -0.7(3) . . . . ?
C4 N3 C12 C7 0.3(3) . . . . ?
C5 N1 C4 N3 -176.3(2) . . . . ?
C5 N1 C7 C12 176.5(2) . . . . ?
C6 N4 C8 N6 0.6(2) . . . . ?
C7 N1 C4 N3 0.9(3) . . . . ?
C8 N4 C6 C13 -0.7(2) . . . . ?
C8 N6 C13 C6 -0.3(3) . . . . ?
C9 N2 C10 N5 0.0(3) . . . . ?
C10 N2 C9 C2 0.3(3) . . . . ?
C10 N5 C2 C9 0.4(3) . . . . ?
C11 N2 C9 C2 178.6(2) . . . . ?
C11 N2 C10 N5 -178.3(2) . . . . ?
C12 N3 C4 N1 -0.7(2) . . . . ?
C13 N6 C8 N4 -0.2(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_mo_1215_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2125793'
loop_
_audit_author_name
_audit_author_address
'Shusheng Xin'
;GuangGong University
China
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-03-11 downloaded from the CCDC.
;
_audit_creation_date             2021-05-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H24 N6 Ni O3, 2(B5 H4 O10)'
_chemical_formula_sum            'C12 H32 B10 N6 Ni O23'
_chemical_formula_weight         795.24
_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'
B B 0.0013 0.0007 '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                   17.8428(3)
_cell_length_b                   11.2042(2)
_cell_length_c                   33.9565(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.0460(10)
_cell_angle_gamma                90
_cell_volume                     6585.4(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0707 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.4058.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_colour_primary    .
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            92669
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         1.920
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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           30.0
_diffrn_source_power             1.5
_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                10627
_reflns_number_total             13456
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         13456
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+4.4924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1106
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H00C(0.051) H00I(0.05) H00M(0.047) H00O(0.047) H00P(0.049)
 H00V(0.049) H00X(0.051) H00Y(0.053) H00A(0.052) H00B(0.052) H01A(0.051)
 H01B(0.051) H011(0.051) H012(0.052) H013(0.05) H014(0.054) H015(0.053)
 H016(0.055) H01H(0.053) H01I(0.053) H018(0.057) H019(0.058) H01J(0.054)
 H01K(0.054) H01C(0.058) H01D(0.058) H01L(0.062) H01M(0.062) H01P(0.043)
 H01Q(0.048) H01R(0.042) H01S(0.039) H01T(0.047) H01E(0.065) H01F(0.065)
 H01G(0.065) H01V(0.047) H01W(0.042) H01N(0.067) H01O(0.067) H01U(0.067)
 H01Y(0.05) H01Z(0.051) H020(0.044) H022(0.056) H023(0.055) H024(0.052)
 H02H(0.072) H02I(0.072) H02J(0.072) H02A(0.075) H02B(0.075) H02C(0.075)
 H028(0.053) H029(0.064) H02D(0.057) H02E(0.08) H02F(0.08) H02G(0.08)
 H02Q(0.054) H02V(0.059) H02K(0.09) H02L(0.09) H02M(0.09)
 Fixed X: H00C(0.714342) H00I(0.783573) H00M(1.079093) H00O(-0.075655)
 H00P(0.422327) H00V(0.206642) H00X(0.064571) H00Y(0.575479) H00A(0.761565)
 H00B(0.802164) H01A(0.737785) H01B(0.692729) H011(0.948653) H012(0.42664)
 H013(0.293361) H014(0.578639) H015(0.435391) H016(1.072487) H01H(0.762531)
 H01I(0.805721) H018(0.545774) H019(-0.077451) H01J(0.732899) H01K(0.693045)
 H01C(0.756479) H01D(0.691483) H01L(0.713135) H01M(0.789318) H01P(0.732209)
 H01Q(0.907224) H01R(0.772349) H01S(0.886616) H01T(0.585527) H01E(1.073659)
 H01F(1.083818) H01G(1.02623) H01V(0.585078) H01W(0.615451) H01N(0.429401)
 H01O(0.416671) H01U(0.477877) H01Y(0.730169) H01Z(1.039191) H020(0.612224)
 H022(0.722987) H023(0.912405) H024(0.456052) H02H(0.715302) H02I(0.805904)
 H02J(0.774462) H02A(0.473153) H02B(0.40933) H02C(0.434409) H028(0.454482)
 H029(0.770607) H02D(0.767895) H02E(0.73699) H02F(0.789434) H02G(0.697412)
 H02Q(0.883235) H02V(1.042596) H02K(1.021567) H02L(1.084306) H02M(1.065922)
 Fixed Y: H00C(0.682016) H00I(0.753504) H00M(0.427422) H00O(1.014377)
 H00P(0.482759) H00V(0.689676) H00X(0.704368) H00Y(0.43101) H00A(0.591946)
 H00B(0.490474) H01A(0.640573) H01B(0.539427) H011(0.744375) H012(1.01009)
 H013(0.749636) H014(0.960855) H015(0.705689) H016(0.954548) H01H(0.697241)
 H01I(0.594352) H018(0.741254) H019(0.486841) H01J(0.663091) H01K(0.559616)
 H01C(0.361497) H01D(0.360263) H01L(0.394834) H01M(0.393137) H01P(0.815583)
 H01Q(0.616744) H01R(0.866625) H01S(0.522589) H01T(0.679851) H01E(0.45896)
 H01F(0.599682) H01G(0.525925) H01V(0.656876) H01W(0.57925) H01N(0.513318)
 H01O(0.653662) H01U(0.58391) H01Y(1.067862) H01Z(0.602552) H020(0.49268)
 H022(0.855151) H023(0.708317) H024(0.663962) H02H(1.156156) H02I(1.158958)
 H02J(1.086248) H02A(0.451015) H02B(0.475371) H02C(0.580193) H028(0.627454)
 H029(0.784456) H02D(0.99975) H02E(1.037893) H02F(1.102739) H02G(1.102169)
 H02Q(0.549246) H02V(0.678539) H02K(0.513215) H02L(0.522056) H02M(0.636289)
 Fixed Z: H00C(0.261963) H00I(0.485055) H00M(0.256849) H00O(0.496234)
 H00P(0.497395) H00V(0.249658) H00X(0.363873) H00Y(0.25014) H00A(0.200782)
 H00B(0.196243) H01A(0.054269) H01B(0.050542) H011(0.393966) H012(0.501489)
 H013(0.499354) H014(0.25315) H015(0.384503) H016(0.247889) H01H(0.693415)
 H01I(0.696002) H018(0.354181) H019(0.496941) H01J(0.546364) H01K(0.549656)
 H01C(0.096919) H01D(0.112051) H01L(0.625793) H01M(0.623948) H01P(0.074838)
 H01Q(0.193881) H01R(0.675282) H01S(0.079607) H01T(0.555432) H01E(0.114638)
 H01F(0.109742) H01G(0.074701) H01V(0.063636) H01W(0.669653) H01N(0.639201)
 H01O(0.643462) H01U(0.678063) H01Y(0.575478) H01Z(0.182909) H020(0.169315)
 H022(0.555752) H023(0.683369) H024(0.569276) H02H(0.653259) H02I(0.65547)
 H02J(0.688725) H02A(0.170261) H02B(0.128984) H02C(0.161533) H028(0.075955)
 H029(0.193439) H02D(0.177864) H02E(0.066317) H02F(0.105388) H02G(0.098206)
 H02Q(0.576409) H02V(0.670839) H02K(0.574981) H02L(0.617476) H02M(0.588437)
;
_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
Ni01 Ni 0.74720(2) 0.56881(3) 0.12556(2) 0.02884(8) Uani 1 1 d . . . . .
Ni02 Ni 0.74941(2) 0.62870(3) 0.62121(2) 0.02926(8) Uani 1 1 d D . . . .
O003 O 0.12489(8) 0.75115(14) 0.49979(4) 0.0287(3) Uani 1 1 d . . . . .
O004 O 0.37467(8) 0.69678(14) 0.24762(4) 0.0291(3) Uani 1 1 d . . . . .
O005 O 0.04637(8) 0.74117(14) 0.43076(5) 0.0301(3) Uani 1 1 d . . . . .
O006 O 0.53174(8) 0.74785(14) 0.42323(4) 0.0295(3) Uani 1 1 d . . . . .
O007 O 0.50125(8) 0.85538(14) 0.47918(5) 0.0291(3) Uani 1 1 d . . . . .
O008 O 0.96411(8) 0.70692(14) 0.32644(4) 0.0297(3) Uani 1 1 d . . . . .
O009 O 0.45480(8) 0.69590(15) 0.31660(5) 0.0304(3) Uani 1 1 d . . . . .
O00A O 1.00164(8) 0.58435(14) 0.27580(5) 0.0292(3) Uani 1 1 d . . . . .
O00B O 0.74872(9) 0.67458(16) 0.24906(5) 0.0342(4) Uani 1 1 d . . . . .
H00C H 0.714342 0.682016 0.261963 0.051 Uiso 1 1 calc R U . . .
O00C O 0.49988(8) 0.63892(14) 0.47787(5) 0.0292(3) Uani 1 1 d . . . . .
O00D O 0.61797(8) 0.74557(14) 0.49059(5) 0.0303(3) Uani 1 1 d . . . . .
O00E O 0.38982(8) 0.74719(14) 0.48569(5) 0.0305(3) Uani 1 1 d . . . . .
O00F O 0.88168(8) 0.68479(15) 0.25870(4) 0.0301(3) Uani 1 1 d . . . . .
O00G O 0.99698(8) 0.79994(14) 0.26915(5) 0.0288(3) Uani 1 1 d . . . . .
O00H O 0.00698(8) 0.64258(13) 0.48508(5) 0.0292(3) Uani 1 1 d . . . . .
O00I O 0.75046(8) 0.75118(16) 0.49890(5) 0.0332(4) Uani 1 1 d . . . . .
H00I H 0.783573 0.753504 0.485055 0.050 Uiso 1 1 calc R U . . .
O00J O -0.10951(8) 0.75135(14) 0.48103(5) 0.0305(3) Uani 1 1 d . . . . .
O00K O 0.66798(8) 0.77327(15) 0.43231(5) 0.0307(3) Uani 1 1 d . . . . .
O00L O 0.00639(8) 0.85783(13) 0.48168(5) 0.0287(3) Uani 1 1 d . . . . .
O00M O 1.11021(8) 0.48492(14) 0.26147(5) 0.0314(3) Uani 1 1 d . . . . .
H00M H 1.079093 0.427422 0.256849 0.047 Uiso 1 1 calc R U . . .
O00N O 1.10988(8) 0.69247(14) 0.26480(5) 0.0308(3) Uani 1 1 d . . . . .
O00O O -0.10707(8) 0.95774(14) 0.48971(5) 0.0314(3) Uani 1 1 d . . . . .
H00O H -0.075655 1.014377 0.496234 0.047 Uiso 1 1 calc R U . . .
O00P O 0.39086(9) 0.53968(14) 0.49201(5) 0.0329(4) Uani 1 1 d . . . . .
H00P H 0.422327 0.482759 0.497395 0.049 Uiso 1 1 calc R U . . .
O00Q O 0.60881(8) 0.69511(14) 0.26535(5) 0.0318(3) Uani 1 1 d . . . . .
O00R O 0.49333(8) 0.80359(14) 0.26364(5) 0.0292(3) Uani 1 1 d . . . . .
O00S O 0.82679(8) 0.71199(15) 0.31553(5) 0.0332(4) Uani 1 1 d . . . . .
O00T O 0.18355(8) 0.72444(15) 0.44420(5) 0.0328(4) Uani 1 1 d . . . . .
O00U O 0.49275(8) 0.58791(14) 0.26330(5) 0.0292(3) Uani 1 1 d . . . . .
O00V O 0.24126(8) 0.69276(16) 0.23677(5) 0.0327(4) Uani 1 1 d . . . . .
H00V H 0.206642 0.689676 0.249658 0.049 Uiso 1 1 calc R U . . .
O00W O 0.31835(8) 0.67404(15) 0.30429(5) 0.0326(4) Uani 1 1 d . . . . .
O00X O 0.11045(9) 0.70389(16) 0.37779(5) 0.0339(4) Uani 1 1 d . . . . .
H00X H 0.064571 0.704368 0.363873 0.051 Uiso 1 1 calc R U . . .
O00Y O 0.60502(9) 0.49039(15) 0.25274(5) 0.0354(4) Uani 1 1 d . . . . .
H00Y H 0.575479 0.431010 0.250140 0.053 Uiso 1 1 calc R U . . .
O00Z O 0.75818(9) 0.52639(15) 0.18670(5) 0.0348(4) Uani 1 1 d . . . . .
H00A H 0.761565 0.591946 0.200782 0.052 Uiso 1 1 d R U . . .
H00B H 0.802164 0.490474 0.196243 0.052 Uiso 1 1 d R U . . .
O010 O 0.73784(9) 0.56743(15) 0.06298(5) 0.0339(4) Uani 1 1 d . . . . .
H01A H 0.737785 0.640573 0.054269 0.051 Uiso 1 1 d R U . . .
H01B H 0.692729 0.539427 0.050542 0.051 Uiso 1 1 d R U . . .
O011 O 0.90250(9) 0.74325(16) 0.38044(5) 0.0340(4) Uani 1 1 d . . . . .
H011 H 0.948653 0.744375 0.393966 0.051 Uiso 1 1 calc R U . . .
O012 O 0.39658(9) 0.95143(14) 0.49927(5) 0.0345(4) Uani 1 1 d . . . . .
H012 H 0.426640 1.010090 0.501489 0.052 Uiso 1 1 calc R U . . .
O013 O 0.25827(9) 0.74996(16) 0.51197(5) 0.0332(4) Uani 1 1 d . . . . .
H013 H 0.293361 0.749636 0.499354 0.050 Uiso 1 1 calc R U . . .
O014 O 0.60900(9) 0.90249(15) 0.25830(6) 0.0360(4) Uani 1 1 d . . . . .
H014 H 0.578639 0.960855 0.253150 0.054 Uiso 1 1 calc R U . . .
O015 O 0.39086(9) 0.68849(16) 0.37080(5) 0.0352(4) Uani 1 1 d . . . . .
H015 H 0.435391 0.705689 0.384503 0.053 Uiso 1 1 calc R U . . .
O016 O 1.10257(9) 0.89588(15) 0.25028(6) 0.0369(4) Uani 1 1 d . . . . .
H016 H 1.072487 0.954548 0.247889 0.055 Uiso 1 1 calc R U . . .
O017 O 0.76088(9) 0.62447(15) 0.68414(5) 0.0356(4) Uani 1 1 d . . . . .
H01H H 0.762531 0.697241 0.693415 0.053 Uiso 1 1 d R U . . .
H01I H 0.805721 0.594352 0.696002 0.053 Uiso 1 1 d R U . . .
O018 O 0.59166(9) 0.75140(17) 0.36735(5) 0.0382(4) Uani 1 1 d . . . . .
H018 H 0.545774 0.741254 0.354181 0.057 Uiso 1 1 calc R U . . .
O019 O -0.10733(9) 0.54592(15) 0.49313(6) 0.0390(4) Uani 1 1 d . . . . .
H019 H -0.077451 0.486841 0.496941 0.058 Uiso 1 1 calc R U . . .
O01A O 0.73699(9) 0.59552(15) 0.55951(5) 0.0361(4) Uani 1 1 d . . . . .
H01J H 0.732899 0.663091 0.546364 0.054 Uiso 1 1 d R U . . .
H01K H 0.693045 0.559616 0.549656 0.054 Uiso 1 1 d R U . . .
O01B O 0.73993(10) 0.38164(15) 0.11814(5) 0.0387(4) Uani 1 1 d . . . . .
H01C H 0.756479 0.361497 0.096919 0.058 Uiso 1 1 d R U . . .
H01D H 0.691483 0.360263 0.112051 0.058 Uiso 1 1 d R U . . .
O01C O 0.75211(10) 0.44145(16) 0.62572(6) 0.0414(4) Uani 1 1 d G . . . .
H01L H 0.713135 0.394834 0.625793 0.062 Uiso 1 1 d DG U . . .
H01M H 0.789318 0.393137 0.623948 0.062 Uiso 1 1 d DG U . . .
N01D N 0.74992(11) 0.75310(18) 0.13185(6) 0.0329(4) Uani 1 1 d . . . . .
N01E N 0.63085(11) 0.62795(17) 0.61513(6) 0.0318(4) Uani 1 1 d . . . . .
N01F N 0.74835(11) 0.81410(18) 0.61686(6) 0.0327(4) Uani 1 1 d . . . . .
N01G N 0.75507(11) 1.00386(18) 0.63470(6) 0.0332(4) Uani 1 1 d . . . . .
N01H N 0.86650(11) 0.56708(17) 0.13348(6) 0.0314(4) Uani 1 1 d . . . . .
N01I N 0.62840(11) 0.57140(17) 0.11884(6) 0.0331(4) Uani 1 1 d . . . . .
N01J N 0.98385(11) 0.55525(18) 0.12379(6) 0.0348(4) Uani 1 1 d . . . . .
N01K N 0.74683(11) 0.94506(18) 0.11797(6) 0.0346(4) Uani 1 1 d . . . . .
N01L N 0.51552(11) 0.61341(19) 0.62743(6) 0.0356(4) Uani 1 1 d . . . . .
N01M N 0.86794(11) 0.62678(18) 0.62730(6) 0.0368(5) Uani 1 1 d . . . . .
N01N N 0.51297(12) 0.54614(19) 0.12951(7) 0.0401(5) Uani 1 1 d . . . . .
N01O N 0.98368(13) 0.6010(2) 0.61780(8) 0.0495(4) Uani 1 1 d . . . . .
C01P C 0.74127(14) 0.8339(2) 0.10292(7) 0.0362(5) Uani 1 1 d . . . . .
H01P H 0.732209 0.815583 0.074838 0.043 Uiso 1 1 calc R U . . .
C01Q C 0.91956(14) 0.5954(2) 0.16912(7) 0.0398(6) Uani 1 1 d . . . . .
H01Q H 0.907224 0.616744 0.193881 0.048 Uiso 1 1 calc R U . . .
C01R C 0.76079(14) 0.8898(2) 0.64755(7) 0.0349(5) Uani 1 1 d . . . . .
H01R H 0.772349 0.866625 0.675282 0.042 Uiso 1 1 calc R U . . .
C01S C 0.90793(13) 0.5442(2) 0.10710(7) 0.0327(5) Uani 1 1 d . . . . .
H01S H 0.886616 0.522589 0.079607 0.039 Uiso 1 1 calc R U . . .
C01T C 0.57539(14) 0.6571(2) 0.58059(7) 0.0395(6) Uani 1 1 d . . . . .
H01T H 0.585527 0.679851 0.555432 0.047 Uiso 1 1 calc R U . . .
C01U C 1.04714(14) 0.5331(3) 0.10408(8) 0.0434(6) Uani 1 1 d . . . . .
H01E H 1.073659 0.458960 0.114638 0.065 Uiso 1 1 calc R U . . .
H01F H 1.083818 0.599682 0.109742 0.065 Uiso 1 1 calc R U . . .
H01G H 1.026230 0.525925 0.074701 0.065 Uiso 1 1 calc R U . . .
C01V C 0.57417(14) 0.6191(2) 0.08667(8) 0.0390(6) Uani 1 1 d . . . . .
H01V H 0.585078 0.656876 0.063636 0.047 Uiso 1 1 calc R U . . .
C01W C 0.59209(13) 0.6025(2) 0.64255(7) 0.0346(5) Uani 1 1 d . . . . .
H01W H 0.615451 0.579250 0.669653 0.042 Uiso 1 1 calc R U . . .
C01X C 0.45482(14) 0.5890(3) 0.64882(8) 0.0444(6) Uani 1 1 d . . . . .
H01N H 0.429401 0.513318 0.639201 0.067 Uiso 1 1 calc R U . . .
H01O H 0.416671 0.653662 0.643462 0.067 Uiso 1 1 calc R U . . .
H01U H 0.477877 0.583910 0.678063 0.067 Uiso 1 1 calc R U . . .
C01Y C 0.73788(16) 1.0012(2) 0.59332(8) 0.0416(6) Uani 1 1 d . . . . .
H01Y H 0.730169 1.067862 0.575478 0.050 Uiso 1 1 calc R U . . .
C01Z C 0.99213(15) 0.5879(3) 0.16335(8) 0.0422(6) Uani 1 1 d . . . . .
H01Z H 1.039191 0.602552 0.182909 0.051 Uiso 1 1 calc R U . . .
C020 C 0.58942(14) 0.5297(2) 0.14408(8) 0.0366(5) Uani 1 1 d . . . . .
H020 H 0.612224 0.492680 0.169315 0.044 Uiso 1 1 calc R U . . .
B021 B 0.18810(14) 0.7410(2) 0.48498(8) 0.0292(5) Uani 1 1 d . . . . .
C022 C 0.73403(17) 0.8843(2) 0.58283(8) 0.0466(7) Uani 1 1 d . . . . .
H022 H 0.722987 0.855151 0.555752 0.056 Uiso 1 1 calc R U . . .
C023 C 0.92300(15) 0.6719(3) 0.66005(8) 0.0459(6) Uani 1 1 d . . . . .
H023 H 0.912405 0.708317 0.683369 0.055 Uiso 1 1 calc R U . . .
C024 C 0.50415(15) 0.6486(3) 0.58789(8) 0.0434(6) Uani 1 1 d . . . . .
H024 H 0.456052 0.663962 0.569276 0.052 Uiso 1 1 calc R U . . .
B025 B 0.31227(14) 0.6866(2) 0.26341(8) 0.0289(5) Uani 1 1 d . . . . .
C026 C 0.76336(17) 1.1100(2) 0.66011(8) 0.0477(7) Uani 1 1 d . . . . .
H02H H 0.715302 1.156156 0.653259 0.072 Uiso 1 1 calc R U . . .
H02I H 0.805904 1.158958 0.655470 0.072 Uiso 1 1 calc R U . . .
H02J H 0.774462 1.086248 0.688725 0.072 Uiso 1 1 calc R U . . .
C027 C 0.45252(15) 0.5102(3) 0.14918(9) 0.0497(7) Uani 1 1 d . . . . .
H02A H 0.473153 0.451015 0.170261 0.075 Uiso 1 1 calc R U . . .
H02B H 0.409330 0.475371 0.128984 0.075 Uiso 1 1 calc R U . . .
H02C H 0.434409 0.580193 0.161533 0.075 Uiso 1 1 calc R U . . .
C028 C 0.50231(15) 0.6033(3) 0.09324(8) 0.0441(6) Uani 1 1 d . . . . .
H028 H 0.454482 0.627454 0.075955 0.053 Uiso 1 1 calc R U . . .
C029 C 0.76220(19) 0.8179(3) 0.16701(8) 0.0534(8) Uani 1 1 d . . . . .
H029 H 0.770607 0.784456 0.193439 0.064 Uiso 1 1 calc R U . . .
B02A B 1.07231(14) 0.5854(2) 0.26811(7) 0.0280(5) Uani 1 1 d . . . . .
C02B C 0.76070(17) 0.9361(2) 0.15883(8) 0.0474(7) Uani 1 1 d . . . . .
H02D H 0.767895 0.999750 0.177864 0.057 Uiso 1 1 calc R U . . .
B02C B 0.81961(14) 0.6917(2) 0.27477(8) 0.0287(5) Uani 1 1 d . . . . .
B02D B -0.06843(14) 0.8576(2) 0.48369(7) 0.0277(5) Uani 1 1 d . . . . .
B02E B 0.45325(14) 0.6961(2) 0.27274(8) 0.0281(5) Uani 1 1 d . . . . .
B02F B 0.67830(14) 0.7582(2) 0.47377(8) 0.0285(5) Uani 1 1 d . . . . .
B02G B 0.96070(14) 0.6936(2) 0.28247(8) 0.0282(5) Uani 1 1 d . . . . .
B02H B 0.04674(14) 0.7483(2) 0.47442(8) 0.0277(5) Uani 1 1 d . . . . .
B02I B 0.42839(14) 0.6399(2) 0.48444(7) 0.0283(5) Uani 1 1 d . . . . .
C02J C 0.74229(18) 1.0561(2) 0.09509(9) 0.0530(7) Uani 1 1 d . . . . .
H02E H 0.736990 1.037893 0.066317 0.080 Uiso 1 1 calc R U . . .
H02F H 0.789434 1.102739 0.105388 0.080 Uiso 1 1 calc R U . . .
H02G H 0.697412 1.102169 0.098206 0.080 Uiso 1 1 calc R U . . .
B02K B 0.53806(14) 0.7469(2) 0.46762(8) 0.0281(5) Uani 1 1 d . . . . .
B02L B 0.56714(14) 0.5885(2) 0.26073(8) 0.0292(5) Uani 1 1 d . . . . .
B02M B 0.43077(14) 0.8541(2) 0.48765(8) 0.0277(5) Uani 1 1 d . . . . .
B02N B -0.06839(14) 0.6439(2) 0.48613(8) 0.0288(5) Uani 1 1 d . . . . .
B02O B 0.39043(15) 0.6863(2) 0.33071(8) 0.0305(5) Uani 1 1 d . . . . .
B02P B 0.59421(15) 0.7577(2) 0.40724(8) 0.0298(5) Uani 1 1 d . . . . .
C02Q C 0.90587(15) 0.5850(2) 0.60189(9) 0.0454(6) Uani 1 1 d . . . . .
H02Q H 0.883235 0.549246 0.576409 0.054 Uiso 1 1 calc R U . . .
B02R B 0.11151(14) 0.7236(2) 0.41756(8) 0.0289(5) Uani 1 1 d . . . . .
B02S B 1.06806(14) 0.7986(2) 0.26171(8) 0.0287(5) Uani 1 1 d . . . . .
B02T B 0.56875(14) 0.8025(2) 0.26315(8) 0.0296(5) Uani 1 1 d . . . . .
B02U B 0.90026(15) 0.7207(2) 0.34082(8) 0.0302(5) Uani 1 1 d . . . . .
C02V C 0.99461(16) 0.6555(3) 0.65346(10) 0.0495(4) Uani 1 1 d . . . . .
H02V H 1.042596 0.678539 0.670839 0.059 Uiso 1 1 calc R U . . .
C02W C 1.04375(17) 0.5652(3) 0.59807(11) 0.0602(8) Uani 1 1 d . . . . .
H02K H 1.021567 0.513215 0.574981 0.090 Uiso 1 1 calc R U . . .
H02L H 1.084306 0.522056 0.617476 0.090 Uiso 1 1 calc R U . . .
H02M H 1.065922 0.636289 0.588437 0.090 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
Ni01 O00Z 2.0921(16) . ?
Ni01 O010 2.0909(16) . ?
Ni01 O01B 2.1123(17) . ?
Ni01 N01D 2.075(2) . ?
Ni01 N01H 2.0800(19) . ?
Ni01 N01I 2.0764(19) . ?
Ni02 O017 2.0973(16) . ?
Ni02 O01A 2.0858(16) . ?
Ni02 O01C 2.1032(18) . ?
Ni02 N01E 2.0750(19) . ?
Ni02 N01F 2.082(2) . ?
Ni02 N01M 2.075(2) . ?
O003 B021 1.347(3) . ?
O003 B02H 1.451(3) . ?
O004 B025 1.353(3) . ?
O004 B02E 1.454(3) . ?
O005 B02H 1.483(3) . ?
O005 B02R 1.358(3) . ?
O006 B02K 1.484(3) . ?
O006 B02P 1.358(3) . ?
O007 B02K 1.480(3) . ?
O007 B02M 1.356(3) . ?
O008 B02G 1.487(3) . ?
O008 B02U 1.353(3) . ?
O009 B02E 1.483(3) . ?
O009 B02O 1.352(3) . ?
O00A B02A 1.349(3) . ?
O00A B02G 1.471(3) . ?
O00B H00C 0.8400 . ?
O00B B02C 1.365(3) . ?
O00C B02I 1.347(3) . ?
O00C B02K 1.471(3) . ?
O00D B02F 1.343(3) . ?
O00D B02K 1.450(3) . ?
O00E B02I 1.391(3) . ?
O00E B02M 1.396(3) . ?
O00F B02C 1.350(3) . ?
O00F B02G 1.448(3) . ?
O00G B02G 1.478(3) . ?
O00G B02S 1.352(3) . ?
O00H B02H 1.470(3) . ?
O00H B02N 1.354(3) . ?
O00I H00I 0.8400 . ?
O00I B02F 1.363(3) . ?
O00J B02D 1.389(3) . ?
O00J B02N 1.399(3) . ?
O00K B02F 1.385(3) . ?
O00K B02P 1.394(3) . ?
O00L B02D 1.353(3) . ?
O00L B02H 1.474(3) . ?
O00M H00M 0.8400 . ?
O00M B02A 1.360(3) . ?
O00N B02A 1.392(3) . ?
O00N B02S 1.394(3) . ?
O00O H00O 0.8400 . ?
O00O B02D 1.358(3) . ?
O00P H00P 0.8400 . ?
O00P B02I 1.364(3) . ?
O00Q B02L 1.396(3) . ?
O00Q B02T 1.392(3) . ?
O00R B02E 1.471(3) . ?
O00R B02T 1.350(3) . ?
O00S B02C 1.378(3) . ?
O00S B02U 1.385(3) . ?
O00T B021 1.380(3) . ?
O00T B02R 1.381(3) . ?
O00U B02E 1.476(3) . ?
O00U B02L 1.351(3) . ?
O00V H00V 0.8400 . ?
O00V B025 1.368(3) . ?
O00W B025 1.373(3) . ?
O00W B02O 1.385(3) . ?
O00X H00X 0.8400 . ?
O00X B02R 1.364(3) . ?
O00Y H00Y 0.8400 . ?
O00Y B02L 1.352(3) . ?
O00Z H00A 0.8705 . ?
O00Z H00B 0.8714 . ?
O010 H01A 0.8712 . ?
O010 H01B 0.8717 . ?
O011 H011 0.8400 . ?
O011 B02U 1.360(3) . ?
O012 H012 0.8400 . ?
O012 B02M 1.354(3) . ?
O013 H013 0.8400 . ?
O013 B021 1.364(3) . ?
O014 H014 0.8400 . ?
O014 B02T 1.362(3) . ?
O015 H015 0.8400 . ?
O015 B02O 1.360(3) . ?
O016 H016 0.8400 . ?
O016 B02S 1.354(3) . ?
O017 H01H 0.8719 . ?
O017 H01I 0.8717 . ?
O018 H018 0.8400 . ?
O018 B02P 1.346(3) . ?
O019 H019 0.8400 . ?
O019 B02N 1.351(3) . ?
O01A H01J 0.8730 . ?
O01A H01K 0.8725 . ?
O01B H01C 0.8723 . ?
O01B H01D 0.8722 . ?
O01C H01L 0.8702 . ?
O01C H01M 0.8700 . ?
N01D C01P 1.317(3) . ?
N01D C029 1.369(3) . ?
N01E C01T 1.378(3) . ?
N01E C01W 1.319(3) . ?
N01F C01R 1.320(3) . ?
N01F C022 1.370(3) . ?
N01G C01R 1.346(3) . ?
N01G C01Y 1.364(3) . ?
N01G C026 1.455(3) . ?
N01H C01Q 1.380(3) . ?
N01H C01S 1.317(3) . ?
N01I C01V 1.379(3) . ?
N01I C020 1.314(3) . ?
N01J C01S 1.341(3) . ?
N01J C01U 1.467(3) . ?
N01J C01Z 1.365(3) . ?
N01K C01P 1.341(3) . ?
N01K C02B 1.353(3) . ?
N01K C02J 1.458(3) . ?
N01L C01W 1.343(3) . ?
N01L C01X 1.469(3) . ?
N01L C024 1.366(3) . ?
N01M C023 1.388(3) . ?
N01M C02Q 1.306(3) . ?
N01N C020 1.346(3) . ?
N01N C027 1.456(3) . ?
N01N C028 1.360(3) . ?
N01O C02Q 1.374(3) . ?
N01O C02V 1.328(4) . ?
N01O C02W 1.451(4) . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C01Z 1.358(3) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01T H01T 0.9500 . ?
C01T C024 1.356(4) . ?
C01U H01E 0.9800 . ?
C01U H01F 0.9800 . ?
C01U H01G 0.9800 . ?
C01V H01V 0.9500 . ?
C01V C028 1.365(4) . ?
C01W H01W 0.9500 . ?
C01X H01N 0.9800 . ?
C01X H01O 0.9800 . ?
C01X H01U 0.9800 . ?
C01Y H01Y 0.9500 . ?
C01Y C022 1.356(4) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C023 C02V 1.362(4) . ?
C024 H024 0.9500 . ?
C026 H02H 0.9800 . ?
C026 H02I 0.9800 . ?
C026 H02J 0.9800 . ?
C027 H02A 0.9800 . ?
C027 H02B 0.9800 . ?
C027 H02C 0.9800 . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
C029 C02B 1.353(4) . ?
C02B H02D 0.9500 . ?
C02J H02E 0.9800 . ?
C02J H02F 0.9800 . ?
C02J H02G 0.9800 . ?
C02Q H02Q 0.9500 . ?
C02V H02V 0.9500 . ?
C02W H02K 0.9800 . ?
C02W H02L 0.9800 . ?
C02W H02M 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00Z Ni01 O01B 83.17(7) . . ?
O010 Ni01 O00Z 166.42(7) . . ?
O010 Ni01 O01B 83.34(7) . . ?
N01D Ni01 O00Z 97.46(7) . . ?
N01D Ni01 O010 96.08(7) . . ?
N01D Ni01 O01B 177.84(7) . . ?
N01D Ni01 N01H 89.90(8) . . ?
N01D Ni01 N01I 89.72(8) . . ?
N01H Ni01 O00Z 91.33(7) . . ?
N01H Ni01 O010 87.59(7) . . ?
N01H Ni01 O01B 92.15(7) . . ?
N01I Ni01 O00Z 87.68(7) . . ?
N01I Ni01 O010 93.49(7) . . ?
N01I Ni01 O01B 88.24(7) . . ?
N01I Ni01 N01H 178.89(8) . . ?
O017 Ni02 O01C 84.75(7) . . ?
O01A Ni02 O017 168.43(7) . . ?
O01A Ni02 O01C 83.70(7) . . ?
N01E Ni02 O017 86.92(7) . . ?
N01E Ni02 O01A 92.42(7) . . ?
N01E Ni02 O01C 90.46(7) . . ?
N01E Ni02 N01F 90.32(8) . . ?
N01F Ni02 O017 95.26(7) . . ?
N01F Ni02 O01A 96.30(7) . . ?
N01F Ni02 O01C 179.23(7) . . ?
N01M Ni02 O017 93.05(7) . . ?
N01M Ni02 O01A 87.45(8) . . ?
N01M Ni02 O01C 88.72(7) . . ?
N01M Ni02 N01E 179.17(8) . . ?
N01M Ni02 N01F 90.51(8) . . ?
B021 O003 B02H 123.22(18) . . ?
B025 O004 B02E 122.44(18) . . ?
B02R O005 B02H 122.78(18) . . ?
B02P O006 B02K 122.65(18) . . ?
B02M O007 B02K 122.80(18) . . ?
B02U O008 B02G 122.76(18) . . ?
B02O O009 B02E 123.08(18) . . ?
B02A O00A B02G 123.02(18) . . ?
B02C O00B H00C 109.5 . . ?
B02I O00C B02K 122.95(18) . . ?
B02F O00D B02K 123.74(18) . . ?
B02I O00E B02M 119.06(18) . . ?
B02C O00F B02G 123.64(18) . . ?
B02S O00G B02G 123.25(18) . . ?
B02N O00H B02H 122.64(18) . . ?
B02F O00I H00I 109.5 . . ?
B02D O00J B02N 118.48(18) . . ?
B02F O00K B02P 118.58(18) . . ?
B02D O00L B02H 122.34(18) . . ?
B02A O00M H00M 109.5 . . ?
B02A O00N B02S 118.78(18) . . ?
B02D O00O H00O 109.5 . . ?
B02I O00P H00P 109.5 . . ?
B02T O00Q B02L 118.76(18) . . ?
B02T O00R B02E 122.13(18) . . ?
B02C O00S B02U 118.54(18) . . ?
B021 O00T B02R 118.48(18) . . ?
B02L O00U B02E 122.58(18) . . ?
B025 O00V H00V 109.5 . . ?
B025 O00W B02O 118.54(19) . . ?
B02R O00X H00X 109.5 . . ?
B02L O00Y H00Y 109.5 . . ?
Ni01 O00Z H00A 109.3 . . ?
Ni01 O00Z H00B 109.4 . . ?
H00A O00Z H00B 104.4 . . ?
Ni01 O010 H01A 109.4 . . ?
Ni01 O010 H01B 109.4 . . ?
H01A O010 H01B 104.4 . . ?
B02U O011 H011 109.5 . . ?
B02M O012 H012 109.5 . . ?
B021 O013 H013 109.5 . . ?
B02T O014 H014 109.5 . . ?
B02O O015 H015 109.5 . . ?
B02S O016 H016 109.5 . . ?
Ni02 O017 H01H 109.5 . . ?
Ni02 O017 H01I 109.3 . . ?
H01H O017 H01I 104.4 . . ?
B02P O018 H018 109.5 . . ?
B02N O019 H019 109.5 . . ?
Ni02 O01A H01J 109.5 . . ?
Ni02 O01A H01K 109.5 . . ?
H01J O01A H01K 104.3 . . ?
Ni01 O01B H01C 109.4 . . ?
Ni01 O01B H01D 109.2 . . ?
H01C O01B H01D 104.3 . . ?
Ni02 O01C H01L 126.5 . . ?
Ni02 O01C H01M 128.3 . . ?
H01L O01C H01M 104.5 . . ?
C01P N01D Ni01 127.69(17) . . ?
C01P N01D C029 104.6(2) . . ?
C029 N01D Ni01 127.73(17) . . ?
C01T N01E Ni02 126.01(16) . . ?
C01W N01E Ni02 128.85(16) . . ?
C01W N01E C01T 105.1(2) . . ?
C01R N01F Ni02 126.02(16) . . ?
C01R N01F C022 105.0(2) . . ?
C022 N01F Ni02 128.99(17) . . ?
C01R N01G C01Y 107.1(2) . . ?
C01R N01G C026 126.5(2) . . ?
C01Y N01G C026 126.4(2) . . ?
C01Q N01H Ni01 125.01(16) . . ?
C01S N01H Ni01 129.75(16) . . ?
C01S N01H C01Q 105.20(19) . . ?
C01V N01I Ni01 126.42(17) . . ?
C020 N01I Ni01 127.68(17) . . ?
C020 N01I C01V 105.9(2) . . ?
C01S N01J C01U 127.0(2) . . ?
C01S N01J C01Z 107.3(2) . . ?
C01Z N01J C01U 125.7(2) . . ?
C01P N01K C02B 107.5(2) . . ?
C01P N01K C02J 126.9(2) . . ?
C02B N01K C02J 125.6(2) . . ?
C01W N01L C01X 126.7(2) . . ?
C01W N01L C024 107.2(2) . . ?
C024 N01L C01X 126.0(2) . . ?
C023 N01M Ni02 125.62(18) . . ?
C02Q N01M Ni02 128.11(19) . . ?
C02Q N01M C023 106.3(2) . . ?
C020 N01N C027 126.2(2) . . ?
C020 N01N C028 107.7(2) . . ?
C028 N01N C027 126.1(2) . . ?
C02Q N01O C02W 124.9(3) . . ?
C02V N01O C02Q 109.2(2) . . ?
C02V N01O C02W 125.9(3) . . ?
N01D C01P N01K 111.7(2) . . ?
N01D C01P H01P 124.2 . . ?
N01K C01P H01P 124.2 . . ?
N01H C01Q H01Q 125.2 . . ?
C01Z C01Q N01H 109.5(2) . . ?
C01Z C01Q H01Q 125.2 . . ?
N01F C01R N01G 111.7(2) . . ?
N01F C01R H01R 124.2 . . ?
N01G C01R H01R 124.2 . . ?
N01H C01S N01J 111.8(2) . . ?
N01H C01S H01S 124.1 . . ?
N01J C01S H01S 124.1 . . ?
N01E C01T H01T 125.1 . . ?
C024 C01T N01E 109.8(2) . . ?
C024 C01T H01T 125.1 . . ?
N01J C01U H01E 109.5 . . ?
N01J C01U H01F 109.5 . . ?
N01J C01U H01G 109.5 . . ?
H01E C01U H01F 109.5 . . ?
H01E C01U H01G 109.5 . . ?
H01F C01U H01G 109.5 . . ?
N01I C01V H01V 125.5 . . ?
C028 C01V N01I 109.1(2) . . ?
C028 C01V H01V 125.5 . . ?
N01E C01W N01L 111.7(2) . . ?
N01E C01W H01W 124.2 . . ?
N01L C01W H01W 124.2 . . ?
N01L C01X H01N 109.5 . . ?
N01L C01X H01O 109.5 . . ?
N01L C01X H01U 109.5 . . ?
H01N C01X H01O 109.5 . . ?
H01N C01X H01U 109.5 . . ?
H01O C01X H01U 109.5 . . ?
N01G C01Y H01Y 127.0 . . ?
C022 C01Y N01G 106.0(2) . . ?
C022 C01Y H01Y 127.0 . . ?
N01J C01Z H01Z 126.9 . . ?
C01Q C01Z N01J 106.2(2) . . ?
C01Q C01Z H01Z 126.9 . . ?
N01I C020 N01N 111.2(2) . . ?
N01I C020 H020 124.4 . . ?
N01N C020 H020 124.4 . . ?
O003 B021 O00T 122.4(2) . . ?
O003 B021 O013 117.3(2) . . ?
O013 B021 O00T 120.3(2) . . ?
N01F C022 H022 124.9 . . ?
C01Y C022 N01F 110.2(2) . . ?
C01Y C022 H022 124.9 . . ?
N01M C023 H023 125.4 . . ?
C02V C023 N01M 109.2(3) . . ?
C02V C023 H023 125.4 . . ?
N01L C024 H024 126.9 . . ?
C01T C024 N01L 106.1(2) . . ?
C01T C024 H024 126.9 . . ?
O004 B025 O00V 116.9(2) . . ?
O004 B025 O00W 122.6(2) . . ?
O00V B025 O00W 120.5(2) . . ?
N01G C026 H02H 109.5 . . ?
N01G C026 H02I 109.5 . . ?
N01G C026 H02J 109.5 . . ?
H02H C026 H02I 109.5 . . ?
H02H C026 H02J 109.5 . . ?
H02I C026 H02J 109.5 . . ?
N01N C027 H02A 109.5 . . ?
N01N C027 H02B 109.5 . . ?
N01N C027 H02C 109.5 . . ?
H02A C027 H02B 109.5 . . ?
H02A C027 H02C 109.5 . . ?
H02B C027 H02C 109.5 . . ?
N01N C028 C01V 106.2(2) . . ?
N01N C028 H028 126.9 . . ?
C01V C028 H028 126.9 . . ?
N01D C029 H029 124.8 . . ?
C02B C029 N01D 110.4(2) . . ?
C02B C029 H029 124.8 . . ?
O00A B02A O00M 123.4(2) . . ?
O00A B02A O00N 121.0(2) . . ?
O00M B02A O00N 115.6(2) . . ?
N01K C02B H02D 127.1 . . ?
C029 C02B N01K 105.8(2) . . ?
C029 C02B H02D 127.1 . . ?
O00B B02C O00S 120.8(2) . . ?
O00F B02C O00B 117.2(2) . . ?
O00F B02C O00S 122.0(2) . . ?
O00L B02D O00J 120.6(2) . . ?
O00L B02D O00O 123.3(2) . . ?
O00O B02D O00J 116.0(2) . . ?
O004 B02E O009 111.68(18) . . ?
O004 B02E O00R 108.74(18) . . ?
O004 B02E O00U 108.68(18) . . ?
O00R B02E O009 108.70(18) . . ?
O00R B02E O00U 110.16(18) . . ?
O00U B02E O009 108.87(18) . . ?
O00D B02F O00I 117.4(2) . . ?
O00D B02F O00K 121.5(2) . . ?
O00I B02F O00K 121.1(2) . . ?
O00A B02G O008 109.71(18) . . ?
O00A B02G O00G 110.67(17) . . ?
O00F B02G O008 111.31(18) . . ?
O00F B02G O00A 108.08(18) . . ?
O00F B02G O00G 108.89(18) . . ?
O00G B02G O008 108.19(18) . . ?
O003 B02H O005 111.43(18) . . ?
O003 B02H O00H 108.85(18) . . ?
O003 B02H O00L 108.69(18) . . ?
O00H B02H O005 108.51(18) . . ?
O00H B02H O00L 110.19(17) . . ?
O00L B02H O005 109.16(18) . . ?
O00C B02I O00E 120.5(2) . . ?
O00C B02I O00P 123.5(2) . . ?
O00P B02I O00E 115.9(2) . . ?
N01K C02J H02E 109.5 . . ?
N01K C02J H02F 109.5 . . ?
N01K C02J H02G 109.5 . . ?
H02E C02J H02F 109.5 . . ?
H02E C02J H02G 109.5 . . ?
H02F C02J H02G 109.5 . . ?
O007 B02K O006 109.52(18) . . ?
O00C B02K O006 108.73(18) . . ?
O00C B02K O007 110.62(17) . . ?
O00D B02K O006 111.64(18) . . ?
O00D B02K O007 107.91(18) . . ?
O00D B02K O00C 108.42(19) . . ?
O00U B02L O00Q 120.1(2) . . ?
O00U B02L O00Y 123.8(2) . . ?
O00Y B02L O00Q 116.1(2) . . ?
O007 B02M O00E 120.0(2) . . ?
O012 B02M O007 124.0(2) . . ?
O012 B02M O00E 115.9(2) . . ?
O00H B02N O00J 120.1(2) . . ?
O019 B02N O00H 123.5(2) . . ?
O019 B02N O00J 116.4(2) . . ?
O009 B02O O00W 120.9(2) . . ?
O009 B02O O015 123.7(2) . . ?
O015 B02O O00W 115.4(2) . . ?
O006 B02P O00K 120.7(2) . . ?
O018 B02P O006 124.6(2) . . ?
O018 B02P O00K 114.7(2) . . ?
N01M C02Q N01O 109.3(3) . . ?
N01M C02Q H02Q 125.4 . . ?
N01O C02Q H02Q 125.4 . . ?
O005 B02R O00T 121.2(2) . . ?
O005 B02R O00X 122.9(2) . . ?
O00X B02R O00T 115.9(2) . . ?
O00G B02S O00N 120.3(2) . . ?
O00G B02S O016 123.8(2) . . ?
O016 B02S O00N 115.8(2) . . ?
O00R B02T O00Q 120.5(2) . . ?
O00R B02T O014 123.4(2) . . ?
O014 B02T O00Q 116.0(2) . . ?
O008 B02U O00S 121.4(2) . . ?
O008 B02U O011 123.6(2) . . ?
O011 B02U O00S 115.0(2) . . ?
N01O C02V C023 106.0(3) . . ?
N01O C02V H02V 127.0 . . ?
C023 C02V H02V 127.0 . . ?
N01O C02W H02K 109.5 . . ?
N01O C02W H02L 109.5 . . ?
N01O C02W H02M 109.5 . . ?
H02K C02W H02L 109.5 . . ?
H02K C02W H02M 109.5 . . ?
H02L C02W H02M 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni01 N01D C01P N01K -179.66(15) . . . . ?
Ni01 N01D C029 C02B 179.2(2) . . . . ?
Ni01 N01H C01Q C01Z -178.46(18) . . . . ?
Ni01 N01H C01S N01J 178.39(15) . . . . ?
Ni01 N01I C01V C028 179.85(17) . . . . ?
Ni01 N01I C020 N01N -179.51(16) . . . . ?
Ni02 N01E C01T C024 -178.98(18) . . . . ?
Ni02 N01E C01W N01L 179.10(16) . . . . ?
Ni02 N01F C01R N01G -179.16(15) . . . . ?
Ni02 N01F C022 C01Y 179.06(18) . . . . ?
Ni02 N01M C023 C02V -179.72(18) . . . . ?
Ni02 N01M C02Q N01O -179.68(17) . . . . ?
N01D C029 C02B N01K 0.3(4) . . . . ?
N01E C01T C024 N01L -0.1(3) . . . . ?
N01G C01Y C022 N01F 0.1(3) . . . . ?
N01H C01Q C01Z N01J 0.2(3) . . . . ?
N01I C01V C028 N01N 0.1(3) . . . . ?
N01M C023 C02V N01O -0.5(3) . . . . ?
C01P N01D C029 C02B 0.1(3) . . . . ?
C01P N01K C02B C029 -0.6(3) . . . . ?
C01Q N01H C01S N01J 0.5(3) . . . . ?
C01R N01F C022 C01Y -0.1(3) . . . . ?
C01R N01G C01Y C022 -0.1(3) . . . . ?
C01S N01H C01Q C01Z -0.4(3) . . . . ?
C01S N01J C01Z C01Q 0.1(3) . . . . ?
C01T N01E C01W N01L 0.2(3) . . . . ?
C01U N01J C01S N01H 177.9(2) . . . . ?
C01U N01J C01Z C01Q -178.2(2) . . . . ?
C01V N01I C020 N01N 1.1(3) . . . . ?
C01W N01E C01T C024 0.0(3) . . . . ?
C01W N01L C024 C01T 0.2(3) . . . . ?
C01X N01L C01W N01E 178.2(2) . . . . ?
C01X N01L C024 C01T -178.2(2) . . . . ?
C01Y N01G C01R N01F 0.1(3) . . . . ?
C01Z N01J C01S N01H -0.4(3) . . . . ?
C020 N01I C01V C028 -0.7(3) . . . . ?
C020 N01N C028 C01V 0.5(3) . . . . ?
B021 O003 B02H O005 -3.8(3) . . . . ?
B021 O003 B02H O00H 115.8(2) . . . . ?
B021 O003 B02H O00L -124.1(2) . . . . ?
B021 O00T B02R O005 1.4(3) . . . . ?
B021 O00T B02R O00X -178.4(2) . . . . ?
C022 N01F C01R N01G 0.0(3) . . . . ?
C023 N01M C02Q N01O 0.7(3) . . . . ?
C024 N01L C01W N01E -0.3(3) . . . . ?
B025 O004 B02E O009 -5.9(3) . . . . ?
B025 O004 B02E O00R -125.9(2) . . . . ?
B025 O004 B02E O00U 114.2(2) . . . . ?
B025 O00W B02O O009 -7.9(3) . . . . ?
B025 O00W B02O O015 171.7(2) . . . . ?
C026 N01G C01R N01F 178.4(2) . . . . ?
C026 N01G C01Y C022 -178.4(3) . . . . ?
C027 N01N C020 N01I 179.5(2) . . . . ?
C027 N01N C028 C01V -180.0(2) . . . . ?
C028 N01N C020 N01I -1.0(3) . . . . ?
C029 N01D C01P N01K -0.5(3) . . . . ?
B02A O00A B02G O008 -104.5(2) . . . . ?
B02A O00A B02G O00F 134.0(2) . . . . ?
B02A O00A B02G O00G 14.8(3) . . . . ?
B02A O00N B02S O00G 11.8(3) . . . . ?
B02A O00N B02S O016 -166.9(2) . . . . ?
C02B N01K C01P N01D 0.7(3) . . . . ?
B02C O00F B02G O008 1.9(3) . . . . ?
B02C O00F B02G O00A 122.4(2) . . . . ?
B02C O00F B02G O00G -117.3(2) . . . . ?
B02C O00S B02U O008 -1.6(3) . . . . ?
B02C O00S B02U O011 178.7(2) . . . . ?
B02D O00J B02N O00H -13.6(3) . . . . ?
B02D O00J B02N O019 164.5(2) . . . . ?
B02D O00L B02H O003 -140.4(2) . . . . ?
B02D O00L B02H O005 97.9(2) . . . . ?
B02D O00L B02H O00H -21.2(3) . . . . ?
B02E O004 B025 O00V 177.7(2) . . . . ?
B02E O004 B025 O00W -0.5(3) . . . . ?
B02E O009 B02O O00W 1.0(3) . . . . ?
B02E O009 B02O O015 -178.6(2) . . . . ?
B02E O00R B02T O00Q 9.6(3) . . . . ?
B02E O00R B02T O014 -174.1(2) . . . . ?
B02E O00U B02L O00Q -2.8(3) . . . . ?
B02E O00U B02L O00Y 179.0(2) . . . . ?
B02F O00D B02K O006 7.4(3) . . . . ?
B02F O00D B02K O007 -113.0(2) . . . . ?
B02F O00D B02K O00C 127.2(2) . . . . ?
B02F O00K B02P O006 10.9(3) . . . . ?
B02F O00K B02P O018 -167.9(2) . . . . ?
B02G O008 B02U O00S 6.2(3) . . . . ?
B02G O008 B02U O011 -174.1(2) . . . . ?
B02G O00A B02A O00M -179.3(2) . . . . ?
B02G O00A B02A O00N -2.0(3) . . . . ?
B02G O00F B02C O00B -176.1(2) . . . . ?
B02G O00F B02C O00S 2.3(3) . . . . ?
B02G O00G B02S O00N 2.7(3) . . . . ?
B02G O00G B02S O016 -178.6(2) . . . . ?
B02H O003 B021 O00T -1.4(4) . . . . ?
B02H O003 B021 O013 177.4(2) . . . . ?
B02H O005 B02R O00T -7.2(3) . . . . ?
B02H O005 B02R O00X 172.5(2) . . . . ?
B02H O00H B02N O00J -6.7(3) . . . . ?
B02H O00H B02N O019 175.3(2) . . . . ?
B02H O00L B02D O00J 3.4(3) . . . . ?
B02H O00L B02D O00O -178.9(2) . . . . ?
B02I O00C B02K O006 -101.0(2) . . . . ?
B02I O00C B02K O007 19.3(3) . . . . ?
B02I O00C B02K O00D 137.4(2) . . . . ?
B02I O00E B02M O007 14.9(3) . . . . ?
B02I O00E B02M O012 -163.5(2) . . . . ?
C02J N01K C01P N01D 178.3(2) . . . . ?
C02J N01K C02B C029 -178.2(3) . . . . ?
B02K O006 B02P O00K -3.1(3) . . . . ?
B02K O006 B02P O018 175.6(2) . . . . ?
B02K O007 B02M O00E 0.1(3) . . . . ?
B02K O007 B02M O012 178.3(2) . . . . ?
B02K O00C B02I O00E -6.4(3) . . . . ?
B02K O00C B02I O00P 176.7(2) . . . . ?
B02K O00D B02F O00I -177.8(2) . . . . ?
B02K O00D B02F O00K -0.2(3) . . . . ?
B02L O00Q B02T O00R 11.4(3) . . . . ?
B02L O00Q B02T O014 -165.2(2) . . . . ?
B02L O00U B02E O004 140.1(2) . . . . ?
B02L O00U B02E O009 -98.0(2) . . . . ?
B02L O00U B02E O00R 21.1(3) . . . . ?
B02M O007 B02K O006 103.8(2) . . . . ?
B02M O007 B02K O00C -16.0(3) . . . . ?
B02M O007 B02K O00D -134.5(2) . . . . ?
B02M O00E B02I O00C -11.8(3) . . . . ?
B02M O00E B02I O00P 165.3(2) . . . . ?
B02N O00H B02H O003 141.9(2) . . . . ?
B02N O00H B02H O005 -96.6(2) . . . . ?
B02N O00H B02H O00L 22.8(3) . . . . ?
B02N O00J B02D O00L 15.3(3) . . . . ?
B02N O00J B02D O00O -162.6(2) . . . . ?
B02O O009 B02E O004 5.7(3) . . . . ?
B02O O009 B02E O00R 125.7(2) . . . . ?
B02O O009 B02E O00U -114.3(2) . . . . ?
B02O O00W B025 O004 7.8(3) . . . . ?
B02O O00W B025 O00V -170.4(2) . . . . ?
B02P O006 B02K O007 113.7(2) . . . . ?
B02P O006 B02K O00C -125.3(2) . . . . ?
B02P O006 B02K O00D -5.7(3) . . . . ?
B02P O00K B02F O00D -9.3(3) . . . . ?
B02P O00K B02F O00I 168.2(2) . . . . ?
C02Q N01M C023 C02V -0.1(3) . . . . ?
C02Q N01O C02V C023 1.0(3) . . . . ?
B02R O005 B02H O003 8.1(3) . . . . ?
B02R O005 B02H O00H -111.8(2) . . . . ?
B02R O005 B02H O00L 128.1(2) . . . . ?
B02R O00T B021 O003 3.0(3) . . . . ?
B02R O00T B021 O013 -175.8(2) . . . . ?
B02S O00G B02G O008 105.0(2) . . . . ?
B02S O00G B02G O00A -15.2(3) . . . . ?
B02S O00G B02G O00F -133.9(2) . . . . ?
B02S O00N B02A O00A -12.2(3) . . . . ?
B02S O00N B02A O00M 165.2(2) . . . . ?
B02T O00Q B02L O00U -14.7(3) . . . . ?
B02T O00Q B02L O00Y 163.6(2) . . . . ?
B02T O00R B02E O004 -143.5(2) . . . . ?
B02T O00R B02E O009 94.7(2) . . . . ?
B02T O00R B02E O00U -24.5(3) . . . . ?
B02U O008 B02G O00A -125.6(2) . . . . ?
B02U O008 B02G O00F -6.1(3) . . . . ?
B02U O008 B02G O00G 113.5(2) . . . . ?
B02U O00S B02C O00B 175.7(2) . . . . ?
B02U O00S B02C O00F -2.6(3) . . . . ?
C02V N01O C02Q N01M -1.1(3) . . . . ?
C02W N01O C02Q N01M 179.9(3) . . . . ?
C02W N01O C02V C023 180.0(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_mo_0510_5_0m
_database_code_depnum_ccdc_archive 'CCDC 2125795'
loop_
_audit_author_name
_audit_author_address
'Shusheng Xin'
;GuangGong University
China
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-03-11 downloaded from the CCDC.
;
_audit_creation_date             2021-11-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'1.5(C4 H20 B6 N2 Ni O14), 0.5(C4 H18 B6 N2 Ni O14), 7(H2 O)'
_chemical_formula_sum            'C8 H53 B12 N4 Ni2 O35'
_chemical_formula_weight         1012.68
_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'
B B 0.0013 0.0007 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3437(3)
_cell_length_b                   15.1083(6)
_cell_length_c                   28.2743(9)
_cell_angle_alpha                89.0930(10)
_cell_angle_beta                 85.6290(10)
_cell_angle_gamma                84.979(2)
_cell_volume                     3964.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0913 before and 0.0742 after correction.
The Ratio of minimum to maximum transmission is 0.3659.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_colour_lustre     .
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            107931
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         1.970
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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           30.0
_diffrn_source_power             1.5
_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                13815
_reflns_number_total             16225
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         16225
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0751
_refine_ls_restrained_S_all      1.193
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0671P)²+14.4638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed U11: B1(0.020818) B2(0.022061) B3(0.019415) B4(0.022926) B5(0.023245)
 B6(0.020266) C1(0.031002) C2(0.019428) C3(0.047194) C4(0.046584) N1(0.027507)
 N2(0.027474) Ni1(0.019123) O1(0.032551) O2(0.021919) O3(0.021175) O4(0.027503)
 O5(0.032846) O6(0.024381) O7(0.021307) O8(0.023021) O9(0.028855) O10(0.025411)
 O11(0.021608) O12(0.024825) O13(0.044897) O14(0.046256) B7(0.022777)
 B8(0.029095) B9(0.028286) B10(0.016614) B11(0.026082) B12(0.025942)
 C5(0.02814) C6(0.041232) C7(0.06733) C8(0.052498) N3(0.025496) N4(0.029469)
 Ni2(0.022384) O15(0.03228) O16(0.027267) O17(0.029431) O18(0.044732)
 O19(0.024934) O20(0.025513) O21(0.030431) O22(0.027059) O23(0.033828)
 O24(0.041197) O25(0.026407) O26(0.0299) O27(0.024775) O28(0.042683)
 B19(0.029861) B20(0.028109) B21(0.028199) B22(0.025695) B23(0.028632)
 B24(0.018308) C13(0.032377) C14(0.03255) C15(0.065759) C16(0.042945)
 N7(0.026061) N8(0.032583) Ni4(0.022756) O42(0.060609) O43(0.028681)
 O44(0.030048) O45(0.036248) O46(0.02798) O47(0.022419) O48(0.031669)
 O49(0.029206) O50(0.035102) O51(0.042953) O52(0.028225) O53(0.031131)
 O54(0.025491) O55(0.06051) B13(0.027896) B14(0.029503) B15(0.028475)
 B16(0.023704) B17(0.021759) B18(0.021175) C9(0.053173) C10(0.040526)
 C11(0.033991) C12(0.030963) N5(0.02549) N6(0.028122) Ni3(0.02155)
 O29(0.046583) O30(0.02765) O31(0.025998) O32(0.037646) O33(0.027419)
 O34(0.021332) O35(0.025792) O36(0.026971) O37(0.027477) O38(0.056559)
 O39(0.026674) O40(0.02508) O41(0.064076) O70(0.025138) O62(0.113263)
 O65(0.05885) O67(0.039977) O69(0.053048) O61(0.045102) O56(0.049268)
 O64(0.062553) O57(0.105006) O66(0.040203) O58(0.082315) O68(0.045295)
 O59(0.068473) O60(0.050028)
 Fixed U12: B1(-0.00074) B2(-0.000164) B3(-0.001594) B4(-0.000173)
 B5(0.001103) B6(-0.003767) C1(0.011817) C2(0.010882) C3(-0.001319)
 C4(0.000476) N1(-0.00702) N2(-0.001307) Ni1(-0.002139) O1(-0.003017) O2(-
 0.000172) O3(-0.001055) O4(0.001008) O5(-0.001613) O6(-0.002534) O7(-0.000477)
 O8(-0.002236) O9(0.003863) O10(-0.000025) O11(-0.000523) O12(-0.001018)
 O13(0.013209) O14(-0.011649) B7(-0.000235) B8(-0.000485) B9(-0.000307) B10(-
 0.001581) B11(-0.002071) B12(-0.000974) C5(-0.006054) C6(-0.025646)
 C7(0.007977) C8(0.00757) N3(-0.00037) N4(0.002833) Ni2(0.00003) O15(0.006251)
 O16(-0.001065) O17(-0.002041) O18(-0.004859) O19(-0.000996) O20(-0.0013) O21(-
 0.002863) O22(-0.0024) O23(-0.004917) O24(-0.01329) O25(-0.000027)
 O26(0.000962) O27(-0.002757) O28(0.006483) B19(-0.001911) B20(-0.002827)
 B21(0.00033) B22(-0.003315) B23(0.000862) B24(0.001682) C13(0.003842)
 C14(0.017333) C15(-0.012093) C16(0.005528) N7(-0.002068) N8(-0.003505) Ni4(-
 0.002658) O42(-0.005522) O43(-0.003772) O44(0.006419) O45(0.000239) O46(-
 0.002486) O47(0.001029) O48(0.000214) O49(0.002472) O50(0.00314) O51(0.01081)
 O52(-0.00107) O53(-0.00286) O54(0.00087) O55(-0.019199) B13(-0.001503)
 B14(0.000831) B15(-0.001073) B16(0.000268) B17(-0.001672) B18(-0.001163)
 C9(0.00808) C10(-0.002213) C11(-0.039899) C12(-0.053691) N5(0.000094)
 N6(0.002371) Ni3(0.001124) O29(-0.006577) O30(-0.002745) O31(0.00312)
 O32(0.001561) O33(-0.002633) O34(-0.001143) O35(-0.001838) O36(-0.002561) O37(-
 0.003093) O38(-0.025981) O39(0.00059) O40(-0.001074) O41(0.015503) O70(-
 0.002308) O62(0.002989) O65(-0.00682) O67(-0.00033) O69(-0.004947)
 O61(0.010049) O56(0.005746) O64(-0.019244) O57(-0.029369) O66(0.00359)
 O58(0.011911) O68(0.000594) O59(0.038952) O60(0.000395)
 Fixed U13: B1(0.006539) B2(0.000446) B3(-0.001709) B4(-0.000485) B5(0.000063)
 B6(-0.000015) C1(0.009192) C2(0.002895) C3(-0.017239) C4(-0.017498)
 N1(0.005302) N2(-0.001669) Ni1(0.003378) O1(-0.000408) O2(-0.000408)
 O3(0.002295) O4(0.001857) O5(0.006967) O6(0.005491) O7(0.002207) O8(0.002448)
 O9(0.000522) O10(0.002348) O11(0.004197) O12(0.006245) O13(-0.004656)
 O14(0.006627) B7(-0.001373) B8(0.000029) B9(0.001506) B10(0.006704)
 B11(0.002535) B12(0.00027) C5(0.004842) C6(-0.001095) C7(-0.027953) C8(-
 0.014417) N3(0.004024) N4(-0.000202) Ni2(0.002459) O15(0.000499) O16(0.002459)
 O17(0.004537) O18(0.008576) O19(0.000369) O20(0.004308) O21(0.005468)
 O22(0.002436) O23(0.003554) O24(0.008946) O25(0.002119) O26(0.004912)
 O27(0.001628) O28(0.009034) B19(0.000751) B20(0.003565) B21(0.000633)
 B22(0.008488) B23(0.002535) B24(0.001103) C13(0.001545) C14(0.001948) C15(-
 0.033787) C16(0.001816) N7(0.003419) N8(-0.004227) Ni4(0.001617) O42(0.000774)
 O43(0.002022) O44(0.005896) O45(0.007262) O46(0.002482) O47(0.001605)
 O48(0.003389) O49(0.005042) O50(0.002688) O51(0.005961) O52(0.002898)
 O53(0.003355) O54(0.002205) O55(0.002895) B13(0.001091) B14(0.001705)
 B15(0.004024) B16(0.004197) B17(0.000545) B18(0.003598) C9(-0.030155) C10(-
 0.012303) C11(-0.001109) C12(0.017249) N5(-0.00287) N6(0.005401) Ni3(0.002383)
 O29(0.00956) O30(0.000446) O31(0.002941) O32(-0.00496) O33(0.005578)
 O34(0.003466) O35(0.000457) O36(0.002623) O37(-0.00042) O38(-0.007518)
 O39(0.003916) O40(0.001376) O41(0.005949) O70(0.003882) O62(0.00239)
 O65(0.018693) O67(-0.005731) O69(-0.006946) O61(0.008603) O56(0.001254)
 O64(0.018927) O57(-0.018304) O66(-0.003663) O58(0.005589) O68(0.000607)
 O59(0.012745) O60(0.007935)
 Fixed U22: B1(0.026967) B2(0.021003) B3(0.027022) B4(0.021003) B5(0.024003)
 B6(0.025023) C1(0.098772) C2(0.106142) C3(0.038136) C4(0.037842) N1(0.034987)
 N2(0.031987) Ni1(0.021985) O1(0.023004) O2(0.021004) O3(0.022985) O4(0.021041)
 O5(0.025041) O6(0.027022) O7(0.018966) O8(0.020985) O9(0.021003) O10(0.024949)
 O11(0.01993) O12(0.022985) O13(0.029894) O14(0.027986) B7(0.022949)
 B8(0.019948) B9(0.020967) B10(0.027986) B11(0.022004) B12(0.024967)
 C5(0.091011) C6(0.072808) C7(0.055101) C8(0.052529) N3(0.028041) N4(0.033968)
 Ni2(0.023004) O15(0.026967) O16(0.022003) O17(0.022985) O18(0.024004)
 O19(0.023003) O20(0.019985) O21(0.024985) O22(0.019967) O23(0.023022)
 O24(0.031986) O25(0.024948) O26(0.029096) O27(0.024041) O28(0.027005)
 B19(0.024004) B20(0.02304) B21(0.024059) B22(0.030986) B23(0.021003)
 B24(0.027078) C13(0.091957) C14(0.08838) C15(0.081067) C16(0.062266)
 N7(0.035951) N8(0.047117) Ni4(0.026022) O42(0.027041) O43(0.023059)
 O44(0.024059) O45(0.024023) O46(0.027041) O47(0.023004) O48(0.025004)
 O49(0.025059) O50(0.024004) O51(0.029041) O52(0.029096) O53(0.026949)
 O54(0.021986) O55(0.034968) B13(0.02606) B14(0.01904) B15(0.020041)
 B16(0.02893) B17(0.025041) B18(0.027115) C9(0.048531) C10(0.045248)
 C11(0.134181) C12(0.25338) N5(0.034042) N6(0.037024) Ni3(0.024004)
 O29(0.028967) O30(0.026004) O31(0.022041) O32(0.028041) O33(0.025041)
 O34(0.021003) O35(0.024022) O36(0.027022) O37(0.022985) O38(0.041171)
 O39(0.024114) O40(0.022003) O41(0.026023) O70(0.028059) O62(0.163936)
 O65(0.035007) O67(0.026118) O69(0.05901) O61(0.03497) O56(0.038099)
 O64(0.045937) O57(0.050897) O66(0.034896) O58(0.032246) O68(0.027061)
 O59(0.072324) O60(0.044866)
 Fixed U23: B1(-0.001797) B2(0.000175) B3(0.001148) B4(0.000184) B5(0.000129)
 B6(0.001231) C1(-0.012604) C2(0.007397) C3(0.007397) C4(-0.008466) N1(-
 0.000714) N2(-0.000705) Ni1(-0.000825) O1(0.000194) O2(0.000194) O3(-0.000834)
 O4(0.002203) O5(0.002212) O6(0.001166) O7(-0.001834) O8(-0.000816)
 O9(0.000184) O10(-0.002806) O11(-0.003816) O12(-0.000843) O13(-0.00577) O14(-
 0.000797) B7(-0.00277) B8(-0.002843) B9(-0.001797) B10(-0.000788)
 B11(0.000184) B12(-0.001825) C5(0.000341) C6(-0.01053) C7(0.005461) C8(-
 0.025522) N3(0.002221) N4(-0.00176) Ni2(0.000175) O15(-0.001797) O16(0.000175)
 O17(-0.000806) O18(0.000184) O19(0.000166) O20(-0.000834) O21(-0.000816) O22(-
 0.001806) O23(0.001175) O24(-0.00076) O25(-0.002834) O26(0.005175)
 O27(0.002175) O28(0.00024) B19(0.000212) B20(0.002166) B21(0.003166) B22(-
 0.000816) B23(0.000184) B24(0.004212) C13(-0.002539) C14(0.020388)
 C15(0.003507) C16(0.014314) N7(-0.002677) N8(0.006277) Ni4(0.001184)
 O42(0.002194) O43(0.003212) O44(0.003194) O45(0.001258) O46(0.002157)
 O47(0.000194) O48(0.000166) O49(0.003212) O50(0.000203) O51(0.002212)
 O52(0.005175) O53(-0.002806) O54(-0.000723) O55(-0.001751) B13(0.003221)
 B14(0.002185) B15(0.002221) B16(-0.003816) B17(0.002166) B18(0.006249) C9(-
 0.025356) C10(0.013443) C11(0.009378) C12(-0.034614) N5(0.00224) N6(0.001277)
 Ni3(0.000166) O29(-0.001797) O30(0.000175) O31(0.002212) O32(0.002231)
 O33(0.002166) O34(0.000175) O35(0.001166) O36(0.001184) O37(-0.000797)
 O38(0.009212) O39(0.006166) O40(0.000166) O41(0.001221) O70(0.003194)
 O62(0.050957) O65(0.000433) O67(0.006581) O69(0.000498) O61(-0.001548)
 O56(0.005341) O64(-0.003253) O57(-0.005595) O66(-0.00565) O58(0.013416)
 O68(0.003406) O59(0.017508) O60(-0.006958)
 Fixed U33: B1(0.022) B2(0.019) B3(0.016) B4(0.02) B5(0.014) B6(0.025)
 C1(0.043) C2(0.043) C3(0.043) C4(0.058) N1(0.031) N2(0.032) Ni1(0.019)
 O1(0.021) O2(0.021) O3(0.018) O4(0.022) O5(0.023) O6(0.018) O7(0.018) O8(0.02)
 O9(0.02) O10(0.021) O11(0.02) O12(0.017) O13(0.025) O14(0.022) B7(0.025)
 B8(0.017) B9(0.022) B10(0.023) B11(0.02) B12(0.019) C5(0.037) C6(0.051)
 C7(0.05) C8(0.052) N3(0.024) N4(0.026) Ni2(0.019) O15(0.022) O16(0.019)
 O17(0.021) O18(0.02) O19(0.018) O20(0.018) O21(0.02) O22(0.021) O23(0.019)
 O24(0.026) O25(0.018) O26(0.019) O27(0.019) O28(0.026) B19(0.023) B20(0.018)
 B21(0.018) B22(0.02) B23(0.02) B24(0.023) C13(0.05) C14(0.042) C15(0.055)
 C16(0.034) N7(0.035) N8(0.03) Ni4(0.02) O42(0.021) O43(0.023) O44(0.021)
 O45(0.028) O46(0.017) O47(0.021) O48(0.018) O49(0.023) O50(0.022) O51(0.023)
 O52(0.019) O53(0.021) O54(0.03) O55(0.027) B13(0.024) B14(0.02) B15(0.024)
 B16(0.02) B17(0.018) B18(0.027) C9(0.07) C10(0.048) C11(0.041) C12(0.042)
 N5(0.026) N6(0.03) Ni3(0.018) O29(0.022) O30(0.019) O31(0.023) O32(0.025)
 O33(0.018) O34(0.019) O35(0.018) O36(0.02) O37(0.022) O38(0.023) O39(0.018)
 O40(0.018) O41(0.024) O70(0.021) O62(0.212) O65(0.047) O67(0.063) O69(0.054)
 O61(0.049) O56(0.037) O64(0.081) O57(0.044) O66(0.038) O58(0.045) O68(0.044)
 O59(0.055) O60(0.113)
 Fixed Uiso: B1(0.023) B2(0.021) B3(0.021) B4(0.021) B5(0.021) B6(0.023)
 C1(0.058) H1A(0.069) H1B(0.069) C2(0.056) H2A(0.067) H2B(0.067) C3(0.043)
 H3A(0.064) H3B(0.064) H3C(0.064) C4(0.047) H4A(0.071) H4B(0.071) H4C(0.071)
 N1(0.031) H1C(0.037) H1D(0.037) N2(0.03) Ni1(0.02) O1(0.025) H1(0.038)
 O2(0.021) O3(0.021) O4(0.024) O5(0.027) H5(0.041) O6(0.023) O7(0.019)
 O8(0.021) H8(0.032) O9(0.023) O10(0.024) O11(0.021) H11(0.031) O12(0.021)
 H12(0.032) O13(0.033) H13(0.05) O14(0.032) H14A(0.048) H14B(0.048) B7(0.024)
 B8(0.022) B9(0.024) B10(0.023) B11(0.023) B12(0.023) C5(0.052) H5A(0.063)
 H5B(0.063) C6(0.055) H6A(0.066) H6B(0.066) C7(0.057) H7A(0.086) H7B(0.086)
 H7C(0.086) C8(0.052) H8A(0.078) H8B(0.078) H8C(0.078) N3(0.026) H3D(0.031)
 H3E(0.031) N4(0.029) Ni2(0.021) O15(0.027) H15(0.04) O16(0.023) O17(0.025)
 O18(0.03) H18(0.044) O19(0.022) O20(0.021) O21(0.025) O22(0.023) O23(0.025)
 O24(0.033) H24(0.049) O25(0.023) H25(0.035) O26(0.026) H26(0.039) O27(0.023)
 H27(0.034) O28(0.032) H28A(0.048) H28B(0.048) B19(0.026) B20(0.023) B21(0.024)
 B22(0.026) B23(0.023) B24(0.023) C13(0.058) H13A(0.07) H13B(0.07) C14(0.054)
 H14C(0.065) H14D(0.065) C15(0.067) H15A(0.101) H15B(0.101) H15C(0.101)
 C16(0.047) H16A(0.07) H16B(0.07) H16C(0.07) N7(0.032) H7D(0.039) H7E(0.039)
 N8(0.037) Ni4(0.023) O42(0.036) H42(0.055) O43(0.025) O44(0.025) O45(0.029)
 H45(0.044) O46(0.024) O47(0.022) O48(0.025) O49(0.026) O50(0.027) O51(0.032)
 H51(0.035) O52(0.026) H52(0.038) O53(0.026) H53(0.039) O54(0.026) H54(0.039)
 O55(0.041) H55A(0.061) H55B(0.061) B13(0.026) B14(0.023) B15(0.024) B16(0.024)
 B17(0.022) B18(0.025) C9(0.057) H9A(0.085) H9B(0.085) H9C(0.085) C10(0.045)
 H10A(0.067) H10B(0.067) H10C(0.067) C11(0.07) H11A(0.084) C12(0.109)
 H12A(0.13) N5(0.029) N6(0.032) H6C(0.038) H6D(0.038) Ni3(0.021) O29(0.033)
 H29(0.049) O30(0.024) O31(0.023) O32(0.03) H32(0.045) O33(0.023) O34(0.02)
 O35(0.022) O36(0.024) O37(0.024) O38(0.04) H38(0.06) O39(0.023) H39(0.034)
 O40(0.022) H40(0.033) O41(0.038) H41A(0.057) H41B(0.057) O70(0.025) H70(0.037)
 O62(0.163) H62A(0.245) H62B(0.245) O65(0.047) H65A(0.07) H65B(0.07) O67(0.043)
 H67A(0.065) H67B(0.065) O69(0.055) H69A(0.083) H69B(0.083) O61(0.043)
 H61A(0.064) H61B(0.064) O56(0.041) H56A(0.062) H56B(0.062) O64(0.063)
 H64A(0.095) H64B(0.095) O57(0.067) H57A(0.1) H57B(0.1) O66(0.038) H66A(0.057)
 H66B(0.057) O58(0.053) H58A(0.08) H58B(0.08) O68(0.039) H68A(0.058)
 H68B(0.058) O59(0.065) H59A(0.098) H59B(0.098) O60(0.069) H60A(0.104)
 H60B(0.104) H63A(0.124) H63B(0.124)
 Fixed X: B1(0.20322) B2(0.31235) B3(0.19125) B4(0.22768) B5(0.22294)
 B6(0.09228) C1(0.8134) H1A(0.80467) H1B(0.901178) C2(0.8278) H2A(0.855377)
 H2B(0.90665) C3(0.68505) H3A(0.594025) H3B(0.765793) H3C(0.688357) C4(0.70436)
 H4A(0.717029) H4B(0.786519) H4C(0.615367) N1(0.68619) H1C(0.658098)
 H1D(0.706697) N2(0.69555) Ni1(0.52417) O1(0.15751) H1(0.175608) O2(0.26521)
 O3(0.18312) O4(0.2799) O5(0.12854) H5(0.075472) O6(0.16351) O7(0.22818)
 O8(0.4669) H8(0.50492) O9(0.12822) O10(0.12931) O11(0.37182) H11(0.37058)
 O12(0.37421) H12(0.412773) O13(0.0111) H13(-0.029215) O14(0.53381)
 H14A(0.59932) H14B(0.56527) B7(0.45043) B8(0.57445) B9(0.55852) B10(0.48642)
 B11(0.58903) B12(0.50577) C5(1.14949) H5A(1.204524) H5B(1.213105) C6(1.10304)
 H6A(1.060133) H6B(1.188151) C7(1.06789) H7A(0.995188) H7B(1.122591)
 H7C(1.133568) C8(0.91625) H8A(0.874672) H8B(0.981842) H8C(0.838878)
 N3(1.02157) H3D(1.044006) H3E(0.990478) N4(0.99625) Ni2(0.86286) O15(0.41912)
 H15(0.364069) O16(0.51722) O17(0.54184) O18(0.47493) H18(0.444457)
 O19(0.52121) O20(0.54401) O21(0.49961) O22(0.49627) O23(0.47753) O24(0.37254)
 H24(0.351348) O25(0.73047) H25(0.74945) O26(0.71296) H26(0.727196)
 O27(0.74607) H27(0.770228) O28(0.96989) H28A(1.00751) H28B(0.94841) B19(-
 0.02802) B20(0.11901) B21(0.105) B22(0.09204) B23(0.17729) B24(0.06317)
 C13(0.71213) H13A(0.757337) H13B(0.777296) C14(0.68607) H14C(0.777503)
 H14D(0.654215) C15(0.63598) H15A(0.563425) H15B(0.667293) H15C(0.718928)
 C16(0.52069) H16A(0.487203) H16B(0.440735) H16C(0.598809) N7(0.5719)
 H7D(0.549224) H7E(0.576869) N8(0.57378) Ni4(0.41286) O42(0.06401)
 H42(0.100709) O43(0.12871) O44(0.12989) O45(0.00924) H45(-0.04249)
 O46(0.07862) O47(0.10628) O48(0.0495) O49(0.02261) O50(0.0084) O51(-0.12109)
 H51(-0.15849) O52(0.26914) H52(0.28941) O53(0.25483) H53(0.25782) O54(0.3319)
 H54(0.37582) O55(0.46893) H55A(0.47384) H55B(0.49321) B13(0.42216)
 B14(0.30923) B15(0.3132) B16(0.34845) B17(0.27083) B18(0.39228) C9(-0.09015)
 H9A(-0.005468) H9B(-0.163958) H9C(-0.06252) C10(-0.20249) H10A(-0.248516)
 H10B(-0.272984) H10C(-0.122002) C11(-0.26433) H11A(-0.330452) C12(-0.27409)
 H12A(-0.364851) N5(-0.14826) N6(-0.14209) H6C(-0.115081) H6D(-0.153006)
 Ni3(0.01137) O29(0.3737) H29(0.405422) O30(0.29956) O31(0.34794) O32(0.46366)
 H32(0.455288) O33(0.37112) O34(0.32637) O35(0.37244) O36(0.38732) O37(0.39049)
 O38(0.48999) H38(0.504421) O39(0.15528) H39(0.139708) O40(0.15766)
 H40(0.14548) O41(-0.0545) H41A(-0.10271) H41B(-0.06602) O70(0.11427)
 H70(0.09976) O62(0.23113) H62A(0.25665) H62B(0.29183) O65(0.28399)
 H65A(0.20549) H65B(0.30109) O67(0.46933) H67A(0.55066) H67B(0.49278)
 O69(0.02451) H69A(-0.01985) H69B(-0.01474) O61(0.4405) H61A(0.5125)
 H61B(0.44971) O56(-0.23138) H56A(-0.32365) H56B(-0.20052) O64(0.03191)
 H64A(0.02931) H64B(-0.01434) O57(0.32021) H57A(0.34696) H57B(0.33511)
 O66(0.21579) H66A(0.2405) H66B(0.29966) O58(0.21659) H58A(0.16149)
 H58B(0.20537) O68(0.23953) H68A(0.24955) H68B(0.17532) O59(0.45476)
 H59A(0.3906) H59B(0.53012) O60(0.15211) H60A(0.16887) H60B(0.23517)
 O63(0.13103) H63A(0.08815) H63B(0.19749)
 Fixed Y: B1(0.19866) B2(0.20525) B3(0.19734) B4(0.34667) B5(0.34622)
 B6(0.46475) C1(0.28704) H1A(0.222244) H1B(0.296784) C2(0.32032) H2A(0.382061)
 H2B(0.284103) C3(0.23298) H3A(0.234233) H3B(0.221539) H3C(0.18578) C4(0.38578)
 H4A(0.443986) H4B(0.367938) H4C(0.389397) N1(0.33077) H1C(0.29602)
 H1D(0.38399) N2(0.31938) Ni1(0.34889) O1(0.15173) H1(0.097069) O2(0.15708)
 O3(0.28927) O4(0.16013) O5(0.14086) H5(0.17064) O6(0.28781) O7(0.29588)
 O8(0.21764) H8(0.17502) O9(0.42498) O10(0.42717) O11(0.36345) H11(0.40026)
 O12(0.3723) H12(0.340429) O13(0.54414) H13(0.552786) O14(0.4853) H14A(0.50057)
 H14B(0.50079) B7(0.56078) B8(0.66482) B9(0.68049) B10(0.80361) B11(0.81917)
 B12(0.83326) C5(0.73541) H5A(0.679943) H5B(0.768482) C6(0.78944) H6A(0.848106)
 H6B(0.799378) C7(0.68232) H7A(0.65026) H7B(0.713578) H7C(0.64001) C8(0.81646)
 H8A(0.863617) H8B(0.841404) H8C(0.79062) N3(0.71379) H3D(0.665357)
 H3E(0.760274) N4(0.7471) Ni2(0.68808) O15(0.83649) H15(0.88171) O16(0.85661)
 O17(0.87011) O18(0.88857) H18(0.85968) O19(0.714) O20(0.72506) O21(0.74338)
 O22(0.58688) O23(0.60398) O24(0.4874) H24(0.476049) O25(0.64073) H25(0.63403)
 O26(0.65944) H26(0.630099) O27(0.81295) H27(0.831028) O28(0.55793)
 H28A(0.52609) H28B(0.51918) B19(0.95189) B20(0.84164) B21(0.83141)
 B22(0.69893) B23(0.69129) B24(0.68017) C13(0.76899) H13A(0.824675)
 H13B(0.731006) C14(0.72186) H14C(0.713043) H14D(0.66253) C15(0.84397)
 H15A(0.873073) H15B(0.887516) H15C(0.819297) C16(0.70974) H16A(0.658654)
 H16B(0.739539) H16C(0.689324) N7(0.78879) H7D(0.740662) H7E(0.835) N8(0.77242)
 Ni4(0.82102) O42(0.65853) H42(0.605748) O43(0.6503) O44(0.64198) O45(0.62364)
 H45(0.653155) O46(0.79041) O47(0.78473) O48(0.77008) O49(0.92138) O50(0.90998)
 O51(1.02712) H51(1.03532) O52(0.86293) H52(0.86299) O53(0.84821) H53(0.8846)
 O54(0.69777) H54(0.64694) O55(0.95249) H55A(0.98792) H55B(0.98369)
 B13(0.96103) B14(0.84719) B15(0.84582) B16(0.70219) B17(0.70491) B18(0.69745)
 C9(0.72758) H9A(0.74388) H9B(0.711663) H9C(0.67672) C10(0.87483)
 H10A(0.924895) H10B(0.85204) H10C(0.894778) C11(0.77753) H11A(0.73753)
 C12(0.81264) H12A(0.829877) N5(0.80376) N6(0.82251) H6C(0.772603)
 H6D(0.869446) Ni3(0.8437) O29(0.65104) H29(0.681696) O30(0.66146) O31(0.65485)
 O32(0.65072) H32(0.596221) O33(0.7901) O34(0.79604) O35(0.788) O36(0.92644)
 O37(0.92439) O38(1.03764) H38(1.054591) O39(0.86708) H39(0.903703)
 O40(0.87201) H40(0.86308) O41(0.97751) H41A(1.00973) H41B(1.00792)
 O70(0.71481) H70(0.67738) O62(0.37444) H62A(0.42558) H62B(0.34209)
 O65(0.49339) H65A(0.49015) H65B(0.54897) O67(-0.04003) H67A(-0.07157)
 H67B(0.01432) O69(0.99817) H69A(1.01879) H69B(1.02431) O61(0.47289)
 H61A(0.43516) H61B(0.47994) O56(1.029) H56A(1.03405) H56B(0.97896)
 O64(0.49203) H64A(0.52051) H64B(0.44545) O57(0.96303) H57A(0.95239)
 H57B(1.01852) O66(-0.02841) H66A(-0.03416) H66B(-0.03643) O58(0.46392)
 H58A(0.45561) H58B(0.52092) O68(0.98048) H68A(1.03895) H68B(0.98349)
 O59(0.51811) H59A(0.48015) H59B(0.49434) O60(0.47779) H60A(0.47447)
 H60B(0.46253) O63(0.51793) H63A(0.53034) H63B(0.55408)
 Fixed Z: B1(-0.01985) B2(0.05674) B3(0.13765) B4(0.01236) B5(0.10479)
 B6(0.06083) C1(0.0203) H1A(0.022475) H1B(-0.000331) C2(0.06647) H2A(0.063418)
 H2B(0.081026) C3(0.12271) H3A(0.14245) H3B(0.14278) H3C(0.099173) C4(0.13555)
 H4A(0.120799) H4B(0.154181) H4C(0.156403) N1(-0.00131) H1C(-0.024302) H1D(-
 0.014459) N2(0.09821) Ni1(0.05373) O1(-0.05619) H1(-0.051252) O2(0.01758) O3(-
 0.02382) O4(0.10131) O5(0.16991) H5(0.190279) O6(0.14165) O7(0.05848)
 O8(0.04916) H8(0.03021) O9(0.01779) O10(0.10234) O11(0.11027) H11(0.13395)
 O12(-0.00039) H12(-0.022741) O13(0.06277) H13(0.037341) O14(0.05415)
 H14A(0.03255) H14B(0.08095) B7(0.17776) B8(0.12381) B9(0.21467) B10(0.08311)
 B11(0.15949) B12(0.24558) C5(0.13757) H5A(0.147234) H5B(0.115433) C6(0.17936)
 H6A(0.168973) H6B(0.196767) C7(0.24366) H7A(0.26198) H7B(0.265373)
 H7C(0.224851) C8(0.24151) H8A(0.221215) H8B(0.262158) H8C(0.260993) N3(0.1137)
 H3D(0.094978) H3E(0.095165) N4(0.21177) Ni2(0.16573) O15(0.04427)
 H15(0.052038) O16(0.11884) O17(0.20199) O18(0.28285) H18(0.306593)
 O19(0.08268) O20(0.16678) O21(0.25073) O22(0.13296) O23(0.2174) O24(0.18134)
 H24(0.210072) O25(0.11687) H25(0.08615) O26(0.21773) H26(0.242672)
 O27(0.15218) H27(0.124723) O28(0.17149) H28A(0.14757) H28B(0.19342)
 B19(0.68222) B20(0.63129) B21(0.72343) B22(0.59217) B23(0.67222) B24(0.7543)
 C13(0.63978) H13A(0.644669) H13B(0.617759) C14(0.68593) H14C(0.70161)
 H14D(0.679928) C15(0.74211) H15A(0.764961) H15B(0.718325) H15C(0.758748)
 C16(0.75498) H16A(0.739449) H16B(0.774808) H16C(0.774828) N7(0.62009)
 H7D(0.604169) H7E(0.599163) N8(0.71869) Ni4(0.67378) O42(0.55123)
 H42(0.551158) O43(0.63058) O44(0.7145) O45(0.78819) H45(0.80899) O46(0.59143)
 O47(0.67556) O48(0.76021) O49(0.63832) O50(0.723) O51(0.68415) H51(0.71071)
 O52(0.62314) H52(0.59225) O53(0.72759) H53(0.75111) O54(0.66854) H54(0.6595)
 O55(0.67232) H55A(0.6478) H55B(0.69559) B13(0.43924) B14(0.39782) B15(0.48957)
 B16(0.36018) B17(0.44655) B18(0.52062) C9(0.37722) H9A(0.35749) H9B(0.356814)
 H9C(0.397519) C10(0.3751) H10A(0.393894) H10B(0.355515) H10C(0.354589)
 C11(0.44069) H11A(0.431883) C12(0.48507) H12A(0.501261) N5(0.40716)
 N6(0.50632) H6C(0.522995) H6D(0.526438) Ni3(0.45142) O29(0.32113)
 H29(0.298267) O30(0.40174) O31(0.48294) O32(0.5548) H32(0.551829) O33(0.35921)
 O34(0.44375) O35(0.52604) O36(0.39867) O37(0.48313) O38(0.4357) H38(0.462952)
 O39(0.39566) H39(0.373588) O40(0.50293) H40(0.53391) O41(0.4469) H41A(0.46898)
 H41B(0.4209) O70(0.45911) H70(0.48295) O62(0.46332) H62A(0.45284)
 H62B(0.48451) O65(0.27682) H65A(0.29513) H65B(0.27762) O67(-0.11379) H67A(-
 0.11087) H67B(-0.11711) O69(0.113) H69A(0.13924) H69B(0.08896) O61(0.56171)
 H61A(0.55241) H61B(0.59175) O56(0.77914) H56A(0.78688) H56B(0.79207)
 O64(0.33504) H64A(0.36161) H64B(0.34205) O57(0.798) H57A(0.82647)
 H57B(0.79256) O66(-0.05656) H66A(-0.02744) H66B(-0.07209) O58(0.71344)
 H58A(0.69077) H58B(0.71833) O68(0.04177) H68A(0.0402) H68B(0.06583)
 O59(0.65601) H59A(0.66124) H59B(0.66923) O60(0.53866) H60A(0.508)
 H60B(0.54977) O63(0.41925) H63A(0.44706) H63B(0.41265)
;
_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
B1 B 0.203220 0.198660 -0.019850 0.023 Uani 1 1 d . . . . .
B2 B 0.312350 0.205250 0.056740 0.021 Uani 1 1 d D . . . .
B3 B 0.191250 0.197340 0.137650 0.021 Uani 1 1 d . . . . .
B4 B 0.227680 0.346670 0.012360 0.021 Uani 1 1 d . . . . .
B5 B 0.222940 0.346220 0.104790 0.021 Uani 1 1 d D . . . .
B6 B 0.092280 0.464750 0.060830 0.023 Uani 1 1 d . . . . .
C1 C 0.813400 0.287040 0.020300 0.058 Uani 1 1 d . . . . .
H1A H 0.804670 0.222244 0.022475 0.069 Uiso 1 1 calc R U . . .
H1B H 0.901178 0.296784 -0.000331 0.069 Uiso 1 1 calc R U . . .
C2 C 0.827800 0.320320 0.066470 0.056 Uani 1 1 d . . . . .
H2A H 0.855377 0.382061 0.063418 0.067 Uiso 1 1 calc R U . . .
H2B H 0.906650 0.284103 0.081026 0.067 Uiso 1 1 calc R U . . .
C3 C 0.685050 0.232980 0.122710 0.043 Uani 1 1 d . . . . .
H3A H 0.594025 0.234233 0.142450 0.064 Uiso 1 1 calc R U . . .
H3B H 0.765793 0.221539 0.142780 0.064 Uiso 1 1 calc R U . . .
H3C H 0.688357 0.185780 0.099173 0.064 Uiso 1 1 calc R U . . .
C4 C 0.704360 0.385780 0.135550 0.047 Uani 1 1 d . . . . .
H4A H 0.717029 0.443986 0.120799 0.071 Uiso 1 1 calc R U . . .
H4B H 0.786519 0.367938 0.154181 0.071 Uiso 1 1 calc R U . . .
H4C H 0.615367 0.389397 0.156403 0.071 Uiso 1 1 calc R U . . .
N1 N 0.686190 0.330770 -0.001310 0.031 Uani 1 1 d . . . . .
H1C H 0.658098 0.296020 -0.024302 0.037 Uiso 1 1 calc R U . . .
H1D H 0.706697 0.383990 -0.014459 0.037 Uiso 1 1 calc R U . . .
N2 N 0.695550 0.319380 0.098210 0.030 Uani 1 1 d . . . . .
Ni1 Ni 0.524170 0.348890 0.053730 0.020 Uani 1 1 d D . . . .
O1 O 0.157510 0.151730 -0.056190 0.025 Uani 1 1 d . . . . .
H1 H 0.175608 0.097069 -0.051252 0.038 Uiso 1 1 calc R U . . .
O2 O 0.265210 0.157080 0.017580 0.021 Uani 1 1 d . . . . .
O3 O 0.183120 0.289270 -0.023820 0.021 Uani 1 1 d . . . . .
O4 O 0.279900 0.160130 0.101310 0.024 Uani 1 1 d . . . . .
O5 O 0.128540 0.140860 0.169910 0.027 Uani 1 1 d . . . . .
H5 H 0.075472 0.170640 0.190279 0.041 Uiso 1 1 calc R U . . .
O6 O 0.163510 0.287810 0.141650 0.023 Uani 1 1 d . . . . .
O7 O 0.228180 0.295880 0.058480 0.019 Uani 1 1 d . . . . .
O8 O 0.466900 0.217640 0.049160 0.021 Uani 1 1 d D . . . .
H8 H 0.504920 0.175020 0.030210 0.032 Uiso 1 1 d D U . . .
O9 O 0.128220 0.424980 0.017790 0.023 Uani 1 1 d . . . . .
O10 O 0.129310 0.427170 0.102340 0.024 Uani 1 1 d . . . . .
O11 O 0.371820 0.363450 0.110270 0.021 Uani 1 1 d D . . . .
H11 H 0.370580 0.400260 0.133950 0.031 Uiso 1 1 d D U . . .
O12 O 0.374210 0.372300 -0.000390 0.021 Uani 1 1 d . . . . .
H12 H 0.412773 0.340429 -0.022741 0.032 Uiso 1 1 calc R U . . .
O13 O 0.011100 0.544140 0.062770 0.033 Uani 1 1 d . . . . .
H13 H -0.029215 0.552786 0.037341 0.050 Uiso 1 1 calc R U . . .
O14 O 0.533810 0.485300 0.054150 0.032 Uani 1 1 d . . . . .
H14A H 0.599320 0.500570 0.032550 0.048 Uiso 1 1 d R U . . .
H14B H 0.565270 0.500790 0.080950 0.048 Uiso 1 1 d R U . . .
B7 B 0.450430 0.560780 0.177760 0.024 Uani 1 1 d . . . . .
B8 B 0.574450 0.664820 0.123810 0.022 Uani 1 1 d D . . . .
B9 B 0.558520 0.680490 0.214670 0.024 Uani 1 1 d . . . . .
B10 B 0.486420 0.803610 0.083110 0.023 Uani 1 1 d . . . . .
B11 B 0.589030 0.819170 0.159490 0.023 Uani 1 1 d . . . . .
B12 B 0.505770 0.833260 0.245580 0.023 Uani 1 1 d . . . . .
C5 C 1.149490 0.735410 0.137570 0.052 Uani 1 1 d . . . . .
H5A H 1.204524 0.679943 0.147234 0.063 Uiso 1 1 calc R U . . .
H5B H 1.213105 0.768482 0.115433 0.063 Uiso 1 1 calc R U . . .
C6 C 1.103040 0.789440 0.179360 0.055 Uani 1 1 d . . . . .
H6A H 1.060133 0.848106 0.168973 0.066 Uiso 1 1 calc R U . . .
H6B H 1.188151 0.799378 0.196767 0.066 Uiso 1 1 calc R U . . .
C7 C 1.067890 0.682320 0.243660 0.057 Uani 1 1 d . . . . .
H7A H 0.995188 0.650260 0.261980 0.086 Uiso 1 1 calc R U . . .
H7B H 1.122591 0.713578 0.265373 0.086 Uiso 1 1 calc R U . . .
H7C H 1.133568 0.640010 0.224851 0.086 Uiso 1 1 calc R U . . .
C8 C 0.916250 0.816460 0.241510 0.052 Uani 1 1 d . . . . .
H8A H 0.874672 0.863617 0.221215 0.078 Uiso 1 1 calc R U . . .
H8B H 0.981842 0.841404 0.262158 0.078 Uiso 1 1 calc R U . . .
H8C H 0.838878 0.790620 0.260993 0.078 Uiso 1 1 calc R U . . .
N3 N 1.021570 0.713790 0.113700 0.026 Uani 1 1 d . . . . .
H3D H 1.044006 0.665357 0.094978 0.031 Uiso 1 1 calc R U . . .
H3E H 0.990478 0.760274 0.095165 0.031 Uiso 1 1 calc R U . . .
N4 N 0.996250 0.747100 0.211770 0.029 Uani 1 1 d . . . . .
Ni2 Ni 0.862860 0.688080 0.165730 0.021 Uani 1 1 d D . . . .
O15 O 0.419120 0.836490 0.044270 0.027 Uani 1 1 d . . . . .
H15 H 0.364069 0.881710 0.052038 0.040 Uiso 1 1 calc R U . . .
O16 O 0.517220 0.856610 0.118840 0.023 Uani 1 1 d . . . . .
O17 O 0.541840 0.870110 0.201990 0.025 Uani 1 1 d . . . . .
O18 O 0.474930 0.888570 0.282850 0.030 Uani 1 1 d . . . . .
H18 H 0.444457 0.859680 0.306593 0.044 Uiso 1 1 calc R U . . .
O19 O 0.521210 0.714000 0.082680 0.022 Uani 1 1 d . . . . .
O20 O 0.544010 0.725060 0.166780 0.021 Uani 1 1 d . . . . .
O21 O 0.499610 0.743380 0.250730 0.025 Uani 1 1 d . . . . .
O22 O 0.496270 0.586880 0.132960 0.023 Uani 1 1 d . . . . .
O23 O 0.477530 0.603980 0.217400 0.025 Uani 1 1 d . . . . .
O24 O 0.372540 0.487400 0.181340 0.033 Uani 1 1 d . . . . .
H24 H 0.351348 0.476049 0.210072 0.049 Uiso 1 1 calc R U . . .
O25 O 0.730470 0.640730 0.116870 0.023 Uani 1 1 d D . . . .
H25 H 0.749450 0.634030 0.086150 0.035 Uiso 1 1 d D U . . .
O26 O 0.712960 0.659440 0.217730 0.026 Uani 1 1 d . . . . .
H26 H 0.727196 0.630099 0.242672 0.039 Uiso 1 1 calc R U . . .
O27 O 0.746070 0.812950 0.152180 0.023 Uani 1 1 d . . . . .
H27 H 0.770228 0.831028 0.124723 0.034 Uiso 1 1 calc R U . . .
O28 O 0.969890 0.557930 0.171490 0.032 Uani 1 1 d G . . . .
H28A H 1.007510 0.526090 0.147570 0.048 Uiso 1 1 d DG U . . .
H28B H 0.948410 0.519180 0.193420 0.048 Uiso 1 1 d DG U . . .
B19 B -0.028020 0.951890 0.682220 0.026 Uani 1 1 d . . . . .
B20 B 0.119010 0.841640 0.631290 0.023 Uani 1 1 d D . . . .
B21 B 0.105000 0.831410 0.723430 0.024 Uani 1 1 d D . . . .
B22 B 0.092040 0.698930 0.592170 0.026 Uani 1 1 d . . . . .
B23 B 0.177290 0.691290 0.672220 0.023 Uani 1 1 d D . . . .
B24 B 0.063170 0.680170 0.754300 0.023 Uani 1 1 d . . . . .
C13 C 0.712130 0.768990 0.639780 0.058 Uani 1 1 d . . . . .
H13A H 0.757337 0.824675 0.644669 0.070 Uiso 1 1 calc R U . . .
H13B H 0.777296 0.731006 0.617759 0.070 Uiso 1 1 calc R U . . .
C14 C 0.686070 0.721860 0.685930 0.054 Uani 1 1 d . . . . .
H14C H 0.777503 0.713043 0.701610 0.065 Uiso 1 1 calc R U . . .
H14D H 0.654215 0.662530 0.679928 0.065 Uiso 1 1 calc R U . . .
C15 C 0.635980 0.843970 0.742110 0.067 Uani 1 1 d . . . . .
H15A H 0.563425 0.873073 0.764961 0.101 Uiso 1 1 calc R U . . .
H15B H 0.667293 0.887516 0.718325 0.101 Uiso 1 1 calc R U . . .
H15C H 0.718928 0.819297 0.758748 0.101 Uiso 1 1 calc R U . . .
C16 C 0.520690 0.709740 0.754980 0.047 Uani 1 1 d . . . . .
H16A H 0.487203 0.658654 0.739449 0.070 Uiso 1 1 calc R U . . .
H16B H 0.440735 0.739539 0.774808 0.070 Uiso 1 1 calc R U . . .
H16C H 0.598809 0.689324 0.774828 0.070 Uiso 1 1 calc R U . . .
N7 N 0.571900 0.788790 0.620090 0.032 Uani 1 1 d . . . . .
H7D H 0.549224 0.740662 0.604169 0.039 Uiso 1 1 calc R U . . .
H7E H 0.576869 0.835000 0.599163 0.039 Uiso 1 1 calc R U . . .
N8 N 0.573780 0.772420 0.718690 0.037 Uani 1 1 d . . . . .
Ni4 Ni 0.412860 0.821020 0.673780 0.023 Uani 1 1 d D . . . .
O42 O 0.064010 0.658530 0.551230 0.036 Uani 1 1 d . . . . .
H42 H 0.100709 0.605748 0.551158 0.055 Uiso 1 1 calc R U . . .
O43 O 0.128710 0.650300 0.630580 0.025 Uani 1 1 d . . . . .
O44 O 0.129890 0.641980 0.714500 0.025 Uani 1 1 d . . . . .
O45 O 0.009240 0.623640 0.788190 0.029 Uani 1 1 d . . . . .
H45 H -0.042490 0.653155 0.808990 0.044 Uiso 1 1 calc R U . . .
O46 O 0.078620 0.790410 0.591430 0.024 Uani 1 1 d . . . . .
O47 O 0.106280 0.784730 0.675560 0.022 Uani 1 1 d . . . . .
O48 O 0.049500 0.770080 0.760210 0.025 Uani 1 1 d . . . . .
O49 O 0.022610 0.921380 0.638320 0.026 Uani 1 1 d . . . . .
O50 O 0.008400 0.909980 0.723000 0.027 Uani 1 1 d . . . . .
O51 O -0.121090 1.027120 0.684150 0.032 Uani 1 1 d . . . . .
H51 H -0.158490 1.035320 0.710710 0.035 Uiso 1 1 d . . . . .
O52 O 0.269140 0.862930 0.623140 0.026 Uani 1 1 d D . . . .
H52 H 0.289410 0.862990 0.592250 0.038 Uiso 1 1 d D U . . .
O53 O 0.254830 0.848210 0.727590 0.026 Uani 1 1 d D . . . .
H53 H 0.257820 0.884600 0.751110 0.039 Uiso 1 1 d D U . . .
O54 O 0.331900 0.697770 0.668540 0.026 Uani 1 1 d D . . . .
H54 H 0.375820 0.646940 0.659500 0.039 Uiso 1 1 d D U . . .
O55 O 0.468930 0.952490 0.672320 0.041 Uani 1 1 d G . . . .
H55A H 0.473840 0.987920 0.647800 0.061 Uiso 1 1 d DG U . . .
H55B H 0.493210 0.983690 0.695590 0.061 Uiso 1 1 d DG U . . .
B13 B 0.422160 0.961030 0.439240 0.026 Uani 1 1 d . . . . .
B14 B 0.309230 0.847190 0.397820 0.023 Uani 1 1 d . . . . .
B15 B 0.313200 0.845820 0.489570 0.024 Uani 1 1 d D . . . .
B16 B 0.348450 0.702190 0.360180 0.024 Uani 1 1 d . . . . .
B17 B 0.270830 0.704910 0.446550 0.022 Uani 1 1 d D . . . .
B18 B 0.392280 0.697450 0.520620 0.025 Uani 1 1 d . . . . .
C9 C -0.090150 0.727580 0.377220 0.057 Uani 1 1 d . . . . .
H9A H -0.005468 0.743880 0.357490 0.085 Uiso 1 1 calc R U . . .
H9B H -0.163958 0.711663 0.356814 0.085 Uiso 1 1 calc R U . . .
H9C H -0.062520 0.676720 0.397519 0.085 Uiso 1 1 calc R U . . .
C10 C -0.202490 0.874830 0.375100 0.045 Uani 1 1 d . . . . .
H10A H -0.248516 0.924895 0.393894 0.067 Uiso 1 1 calc R U . . .
H10B H -0.272984 0.852040 0.355515 0.067 Uiso 1 1 calc R U . . .
H10C H -0.122002 0.894778 0.354589 0.067 Uiso 1 1 calc R U . . .
C11 C -0.264330 0.777530 0.440690 0.070 Uani 1 1 d . . . . .
H11A H -0.330452 0.737530 0.431883 0.084 Uiso 1 1 calc R U . . .
C12 C -0.274090 0.812640 0.485070 0.109 Uani 1 1 d . . . . .
H12A H -0.364851 0.829877 0.501261 0.130 Uiso 1 1 calc R U . . .
N5 N -0.148260 0.803760 0.407160 0.029 Uani 1 1 d . . . . .
N6 N -0.142090 0.822510 0.506320 0.032 Uani 1 1 d . . . . .
H6C H -0.115081 0.772603 0.522995 0.038 Uiso 1 1 calc R U . . .
H6D H -0.153006 0.869446 0.526438 0.038 Uiso 1 1 calc R U . . .
Ni3 Ni 0.011370 0.843700 0.451420 0.021 Uani 1 1 d D . . . .
O29 O 0.373700 0.651040 0.321130 0.033 Uani 1 1 d . . . . .
H29 H 0.405422 0.681696 0.298267 0.049 Uiso 1 1 calc R U . . .
O30 O 0.299560 0.661460 0.401740 0.024 Uani 1 1 d . . . . .
O31 O 0.347940 0.654850 0.482940 0.023 Uani 1 1 d . . . . .
O32 O 0.463660 0.650720 0.554800 0.030 Uani 1 1 d . . . . .
H32 H 0.455288 0.596221 0.551829 0.045 Uiso 1 1 calc R U . . .
O33 O 0.371120 0.790100 0.359210 0.023 Uani 1 1 d . . . . .
O34 O 0.326370 0.796040 0.443750 0.020 Uani 1 1 d . . . . .
O35 O 0.372440 0.788000 0.526040 0.022 Uani 1 1 d . . . . .
O36 O 0.387320 0.926440 0.398670 0.024 Uani 1 1 d . . . . .
O37 O 0.390490 0.924390 0.483130 0.024 Uani 1 1 d . . . . .
O38 O 0.489990 1.037640 0.435700 0.040 Uani 1 1 d . . . . .
H38 H 0.504421 1.054591 0.462952 0.060 Uiso 1 1 calc R U . . .
O39 O 0.155280 0.867080 0.395660 0.023 Uani 1 1 d . . . . .
H39 H 0.139708 0.903703 0.373588 0.034 Uiso 1 1 calc R U . . .
O40 O 0.157660 0.872010 0.502930 0.022 Uani 1 1 d D . . . .
H40 H 0.145480 0.863080 0.533910 0.033 Uiso 1 1 d D U . . .
O41 O -0.054500 0.977510 0.446900 0.038 Uani 1 1 d G . . . .
H41A H -0.102710 1.009730 0.468980 0.057 Uiso 1 1 d DG U . . .
H41B H -0.066020 1.007920 0.420900 0.057 Uiso 1 1 d DG U . . .
O70 O 0.114270 0.714810 0.459110 0.025 Uani 1 1 d D . . . .
H70 H 0.099760 0.677380 0.482950 0.037 Uiso 1 1 d D U . . .
O62 O 0.231130 0.374440 0.463320 0.163 Uani 1 1 d G . . . .
H62A H 0.256650 0.425580 0.452840 0.245 Uiso 1 1 d DG U . . .
H62B H 0.291830 0.342090 0.484510 0.245 Uiso 1 1 d DG U . . .
O65 O 0.283990 0.493390 0.276820 0.047 Uani 1 1 d G . . . .
H65A H 0.205490 0.490150 0.295130 0.070 Uiso 1 1 d G U . . .
H65B H 0.301090 0.548970 0.277620 0.070 Uiso 1 1 d G U . . .
O67 O 0.469330 -0.040030 -0.113790 0.043 Uani 1 1 d G . . . .
H67A H 0.550660 -0.071570 -0.110870 0.065 Uiso 1 1 d G U . . .
H67B H 0.492780 0.014320 -0.117110 0.065 Uiso 1 1 d G U . . .
O69 O 0.024510 0.998170 0.113000 0.055 Uani 1 1 d G . . . .
H69A H -0.019850 1.018790 0.139240 0.083 Uiso 1 1 d G U . . .
H69B H -0.014740 1.024310 0.088960 0.083 Uiso 1 1 d G U . . .
O61 O 0.440500 0.472890 0.561710 0.043 Uani 1 1 d G . . . .
H61A H 0.512500 0.435160 0.552410 0.064 Uiso 1 1 d G U . . .
H61B H 0.449710 0.479940 0.591750 0.064 Uiso 1 1 d DG U . . .
O56 O -0.231380 1.029000 0.779140 0.041 Uani 1 1 d G . . . .
H56A H -0.323650 1.034050 0.786880 0.062 Uiso 1 1 d G U . . .
H56B H -0.200520 0.978960 0.792070 0.062 Uiso 1 1 d G U . . .
O64 O 0.031910 0.492030 0.335040 0.063 Uani 1 1 d G . . . .
H64A H 0.029310 0.520510 0.361610 0.095 Uiso 1 1 d G U . . .
H64B H -0.014340 0.445450 0.342050 0.095 Uiso 1 1 d G U . . .
O57 O 0.320210 0.963030 0.798000 0.067 Uani 1 1 d G . . . .
H57A H 0.346960 0.952390 0.826470 0.100 Uiso 1 1 d G U . . .
H57B H 0.335110 1.018520 0.792560 0.100 Uiso 1 1 d G U . . .
O66 O 0.215790 -0.028410 -0.056560 0.038 Uani 1 1 d DG . . . .
H66A H 0.240500 -0.034160 -0.027440 0.057 Uiso 1 1 d DG U . . .
H66B H 0.299660 -0.036430 -0.072090 0.057 Uiso 1 1 d G U . . .
O58 O 0.216590 0.463920 0.713440 0.053 Uani 1 1 d G . . . .
H58A H 0.161490 0.455610 0.690770 0.080 Uiso 1 1 d G U . . .
H58B H 0.205370 0.520920 0.718330 0.080 Uiso 1 1 d G U . . .
O68 O 0.239530 0.980480 0.041770 0.039 Uani 1 1 d G . . . .
H68A H 0.249550 1.038950 0.040200 0.058 Uiso 1 1 d G U . . .
H68B H 0.175320 0.983490 0.065830 0.058 Uiso 1 1 d G U . . .
O59 O 0.454760 0.518110 0.656010 0.065 Uani 1 1 d G . . . .
H59A H 0.390600 0.480150 0.661240 0.098 Uiso 1 1 d DG U . . .
H59B H 0.530120 0.494340 0.669230 0.098 Uiso 1 1 d G U . . .
O60 O 0.152110 0.477790 0.538660 0.069 Uani 1 1 d G . . . .
H60A H 0.168870 0.474470 0.508000 0.104 Uiso 1 1 d DG U . . .
H60B H 0.235170 0.462530 0.549770 0.104 Uiso 1 1 d G U . . .
O63 O 0.131030 0.517930 0.419250 0.0825(19) Uani 1 1 d G . . . .
H63A H 0.088150 0.530340 0.447060 0.124 Uiso 1 1 d G U . . .
H63B H 0.197490 0.554080 0.412650 0.124 Uiso 1 1 d DG 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
B1 O1 1.3725 . ?
B1 O2 1.3634 . ?
B1 O3 1.3694 . ?
B2 O2 1.4511 . ?
B2 O4 1.4476 . ?
B2 O7 1.5177 . ?
B2 O8 1.4715 . ?
B3 O4 1.3656 . ?
B3 O5 1.3729 . ?
B3 O6 1.3736 . ?
B4 O3 1.4588 . ?
B4 O7 1.5026 . ?
B4 O9 1.4417 . ?
B4 O12 1.4723 . ?
B5 O6 1.4635 . ?
B5 O7 1.5201 . ?
B5 O10 1.4440 . ?
B5 O11 1.4575 . ?
B6 O9 1.3712 . ?
B6 O10 1.3513 . ?
B6 O13 1.3614 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.4263 . ?
C1 N1 1.4775 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N2 1.4718 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 N2 1.4754 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 N2 1.4795 . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N1 Ni1 2.0905 . ?
N2 Ni1 2.1234 . ?
Ni1 O8 2.1070 . ?
Ni1 O11 2.0591 . ?
Ni1 O12 2.1571 . ?
Ni1 O14 2.0710 . ?
O1 H1 0.8400 . ?
O5 H5 0.8400 . ?
O8 H8 0.8774 . ?
O11 H11 0.8759 . ?
O12 H12 0.8400 . ?
O13 H13 0.8400 . ?
O14 H14A 0.8742 . ?
O14 H14B 0.8758 . ?
B7 O22 1.3691 . ?
B7 O23 1.3571 . ?
B7 O24 1.3768 . ?
B8 O19 1.4656 . ?
B8 O20 1.5239 . ?
B8 O22 1.4489 . ?
B8 O25 1.4704 . ?
B9 O20 1.5128 . ?
B9 O21 1.4488 . ?
B9 O23 1.4339 . ?
B9 O26 1.4590 . ?
B10 O15 1.3717 . ?
B10 O16 1.3619 . ?
B10 O19 1.3644 . ?
B11 O16 1.4566 . ?
B11 O17 1.4560 . ?
B11 O20 1.5242 . ?
B11 O27 1.4611 . ?
B12 O17 1.3749 . ?
B12 O18 1.3532 . ?
B12 O21 1.3692 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.4633 . ?
C5 N3 1.4796 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 N4 1.4827 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 N4 1.4725 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 N4 1.4693 . ?
N3 H3D 0.9100 . ?
N3 H3E 0.9100 . ?
N3 Ni2 2.0650 . ?
N4 Ni2 2.1264 . ?
Ni2 O25 2.0969 . ?
Ni2 O26 2.0206 . ?
Ni2 O27 2.1394 . ?
Ni2 O28 2.1363 . ?
O15 H15 0.8400 . ?
O18 H18 0.8400 . ?
O24 H24 0.8400 . ?
O25 H25 0.8788 . ?
O26 H26 0.8400 . ?
O27 H27 0.8400 . ?
O28 H28A 0.8700 . ?
O28 H28B 0.8704 . ?
B19 O49 1.3665 . ?
B19 O50 1.3584 . ?
B19 O51 1.3685 . ?
B20 O46 1.4681 . ?
B20 O47 1.5104 . ?
B20 O49 1.4466 . ?
B20 O52 1.4669 . ?
B21 O47 1.5348 . ?
B21 O48 1.4766 . ?
B21 O50 1.4274 . ?
B21 O53 1.4582 . ?
B22 O42 1.3703 . ?
B22 O43 1.3506 . ?
B22 O46 1.3768 . ?
B23 O43 1.4593 . ?
B23 O44 1.4591 . ?
B23 O47 1.5076 . ?
B23 O54 1.4522 . ?
B24 O44 1.3559 . ?
B24 O45 1.3702 . ?
B24 O48 1.3649 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.4905 . ?
C13 N7 1.4675 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 N8 1.5087 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 N8 1.4615 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 N8 1.4729 . ?
N7 H7D 0.9100 . ?
N7 H7E 0.9100 . ?
N7 Ni4 2.0743 . ?
N8 Ni4 2.1167 . ?
Ni4 O52 2.0904 . ?
Ni4 O53 2.0579 . ?
Ni4 O54 2.0818 . ?
Ni4 O55 2.0971 . ?
O42 H42 0.8400 . ?
O45 H45 0.8400 . ?
O51 H51 0.8104 . ?
O52 H52 0.8795 . ?
O53 H53 0.8731 . ?
O54 H54 0.8710 . ?
O55 H55A 0.8700 . ?
O55 H55B 0.8705 . ?
B13 O36 1.3419 . ?
B13 O37 1.3729 . ?
B13 O38 1.3662 . ?
B14 O33 1.4548 . ?
B14 O34 1.5125 . ?
B14 O36 1.4571 . ?
B14 O39 1.4493 . ?
B15 O34 1.4998 . ?
B15 O35 1.4514 . ?
B15 O37 1.4446 . ?
B15 O40 1.4939 . ?
B16 O29 1.3518 . ?
B16 O30 1.3830 . ?
B16 O33 1.3627 . ?
B17 O30 1.4324 . ?
B17 O31 1.4638 . ?
B17 O34 1.5121 . ?
B17 O70 1.4740 . ?
B18 O31 1.3626 . ?
B18 O32 1.3680 . ?
B18 O35 1.3738 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 N5 1.4790 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 N5 1.4749 . ?
C11 H11A 0.9500 . ?
C11 C12 1.3636 . ?
C11 N5 1.4624 . ?
C12 H12A 0.9500 . ?
C12 N6 1.4326 . ?
N5 Ni3 2.1496 . ?
N6 H6C 0.9100 . ?
N6 H6D 0.9100 . ?
N6 Ni3 2.0720 . ?
Ni3 O39 2.0398 . ?
Ni3 O40 2.1443 . ?
Ni3 O41 2.0660 . ?
Ni3 O70 2.1106 . ?
O29 H29 0.8400 . ?
O32 H32 0.8400 . ?
O38 H38 0.8400 . ?
O39 H39 0.8400 . ?
O40 H40 0.8844 . ?
O41 H41A 0.8706 . ?
O41 H41B 0.8694 . ?
O70 H70 0.8831 . ?
O62 H62A 0.8694 . ?
O62 H62B 0.9558 . ?
O65 H65A 0.8695 . ?
O65 H65B 0.8694 . ?
O67 H67A 0.8697 . ?
O67 H67B 0.8701 . ?
O69 H69A 0.8701 . ?
O69 H69B 0.8698 . ?
O61 H61A 0.8702 . ?
O61 H61B 0.8694 . ?
O56 H56A 0.8702 . ?
O56 H56B 0.8704 . ?
O64 H64A 0.8693 . ?
O64 H64B 0.8701 . ?
O57 H57A 0.8694 . ?
O57 H57B 0.8712 . ?
O66 H66A 0.8729 . ?
O66 H66B 0.8685 . ?
O58 H58A 0.8694 . ?
O58 H58B 0.8703 . ?
O68 H68A 0.8965 . ?
O68 H68B 0.8711 . ?
O59 H59A 0.8684 . ?
O59 H59B 0.8695 . ?
O60 H60A 0.8705 . ?
O60 H60B 0.8705 . ?
O63 H63A 0.8703 . ?
O63 H63B 0.8702 . ?

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
O2 B1 O1 121.7 . . ?
O2 B1 O3 122.5 . . ?
O3 B1 O1 115.8 . . ?
O2 B2 O7 107.6 . . ?
O2 B2 O8 110.6 . . ?
O4 B2 O2 110.6 . . ?
O4 B2 O7 107.8 . . ?
O4 B2 O8 111.4 . . ?
O8 B2 O7 108.7 . . ?
O4 B3 O5 117.5 . . ?
O4 B3 O6 121.6 . . ?
O5 B3 O6 120.8 . . ?
O3 B4 O7 108.3 . . ?
O3 B4 O12 110.5 . . ?
O9 B4 O3 110.1 . . ?
O9 B4 O7 109.4 . . ?
O9 B4 O12 109.9 . . ?
O12 B4 O7 108.6 . . ?
O6 B5 O7 106.2 . . ?
O10 B5 O6 109.4 . . ?
O10 B5 O7 110.2 . . ?
O10 B5 O11 112.2 . . ?
O11 B5 O6 113.6 . . ?
O11 B5 O7 104.9 . . ?
O10 B6 O9 123.0 . . ?
O10 B6 O13 117.5 . . ?
O13 B6 O9 119.5 . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
C2 C1 N1 111.9 . . ?
N1 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C1 C2 N2 113.5 . . ?
H2A C2 H2B 107.7 . . ?
N2 C2 H2A 108.9 . . ?
N2 C2 H2B 108.9 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
C1 N1 H1C 110.5 . . ?
C1 N1 H1D 110.5 . . ?
C1 N1 Ni1 106.1 . . ?
H1C N1 H1D 108.7 . . ?
Ni1 N1 H1C 110.5 . . ?
Ni1 N1 H1D 110.5 . . ?
C2 N2 C3 112.0 . . ?
C2 N2 C4 107.2 . . ?
C2 N2 Ni1 105.1 . . ?
C3 N2 C4 106.5 . . ?
C3 N2 Ni1 111.8 . . ?
C4 N2 Ni1 114.4 . . ?
N1 Ni1 N2 84.2 . . ?
N1 Ni1 O8 92.8 . . ?
N1 Ni1 O12 87.1 . . ?
N2 Ni1 O12 171.1 . . ?
O8 Ni1 N2 96.4 . . ?
O8 Ni1 O12 82.5 . . ?
O11 Ni1 N1 177.0 . . ?
O11 Ni1 N2 93.0 . . ?
O11 Ni1 O8 86.6 . . ?
O11 Ni1 O12 95.8 . . ?
O11 Ni1 O14 88.0 . . ?
O14 Ni1 N1 93.1 . . ?
O14 Ni1 N2 95.5 . . ?
O14 Ni1 O8 167.2 . . ?
O14 Ni1 O12 86.5 . . ?
B1 O1 H1 109.5 . . ?
B1 O2 B2 122.7 . . ?
B1 O3 B4 121.1 . . ?
B3 O4 B2 123.6 . . ?
B3 O5 H5 109.5 . . ?
B3 O6 B5 119.7 . . ?
B2 O7 B5 116.7 . . ?
B4 O7 B2 115.7 . . ?
B4 O7 B5 119.4 . . ?
B2 O8 Ni1 116.3 . . ?
B2 O8 H8 106.5 . . ?
Ni1 O8 H8 128.9 . . ?
B6 O9 B4 122.4 . . ?
B6 O10 B5 122.7 . . ?
B5 O11 Ni1 120.5 . . ?
B5 O11 H11 107.1 . . ?
Ni1 O11 H11 126.9 . . ?
B4 O12 Ni1 115.5 . . ?
B4 O12 H12 109.5 . . ?
Ni1 O12 H12 102.6 . . ?
B6 O13 H13 109.5 . . ?
Ni1 O14 H14A 109.8 . . ?
Ni1 O14 H14B 109.4 . . ?
H14A O14 H14B 104.2 . . ?
O22 B7 O24 116.7 . . ?
O23 B7 O22 123.1 . . ?
O23 B7 O24 120.2 . . ?
O19 B8 O20 107.6 . . ?
O19 B8 O25 111.1 . . ?
O22 B8 O19 110.1 . . ?
O22 B8 O20 107.7 . . ?
O22 B8 O25 111.3 . . ?
O25 B8 O20 109.0 . . ?
O21 B9 O20 107.9 . . ?
O21 B9 O26 111.3 . . ?
O23 B9 O20 109.1 . . ?
O23 B9 O21 109.4 . . ?
O23 B9 O26 113.7 . . ?
O26 B9 O20 105.2 . . ?
O16 B10 O15 122.5 . . ?
O16 B10 O19 123.0 . . ?
O19 B10 O15 114.6 . . ?
O16 B11 O20 106.8 . . ?
O16 B11 O27 113.2 . . ?
O17 B11 O16 110.5 . . ?
O17 B11 O20 108.5 . . ?
O17 B11 O27 110.0 . . ?
O27 B11 O20 107.5 . . ?
O18 B12 O17 118.0 . . ?
O18 B12 O21 121.3 . . ?
O21 B12 O17 120.7 . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
C6 C5 N3 109.4 . . ?
N3 C5 H5A 109.8 . . ?
N3 C5 H5B 109.8 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C5 C6 N4 112.4 . . ?
H6A C6 H6B 107.9 . . ?
N4 C6 H6A 109.1 . . ?
N4 C6 H6B 109.1 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
C5 N3 H3D 110.2 . . ?
C5 N3 H3E 110.2 . . ?
C5 N3 Ni2 107.7 . . ?
H3D N3 H3E 108.5 . . ?
Ni2 N3 H3D 110.2 . . ?
Ni2 N3 H3E 110.2 . . ?
C6 N4 Ni2 104.3 . . ?
C7 N4 C6 111.1 . . ?
C7 N4 Ni2 113.0 . . ?
C8 N4 C6 108.4 . . ?
C8 N4 C7 107.5 . . ?
C8 N4 Ni2 112.4 . . ?
N3 Ni2 N4 84.3 . . ?
N3 Ni2 O25 93.0 . . ?
N3 Ni2 O27 91.1 . . ?
N3 Ni2 O28 87.3 . . ?
N4 Ni2 O27 92.1 . . ?
N4 Ni2 O28 94.5 . . ?
O25 Ni2 N4 174.8 . . ?
O25 Ni2 O27 83.5 . . ?
O25 Ni2 O28 89.8 . . ?
O26 Ni2 N3 177.8 . . ?
O26 Ni2 N4 94.8 . . ?
O26 Ni2 O25 88.0 . . ?
O26 Ni2 O27 91.0 . . ?
O26 Ni2 O28 90.8 . . ?
O28 Ni2 O27 173.0 . . ?
B10 O15 H15 109.5 . . ?
B10 O16 B11 120.8 . . ?
B12 O17 B11 124.4 . . ?
B12 O18 H18 109.5 . . ?
B10 O19 B8 122.6 . . ?
B8 O20 B11 115.2 . . ?
B9 O20 B8 116.0 . . ?
B9 O20 B11 118.9 . . ?
B12 O21 B9 123.0 . . ?
B7 O22 B8 122.6 . . ?
B7 O23 B9 121.3 . . ?
B7 O24 H24 109.5 . . ?
B8 O25 Ni2 118.0 . . ?
B8 O25 H25 105.9 . . ?
Ni2 O25 H25 127.7 . . ?
B9 O26 Ni2 123.5 . . ?
B9 O26 H26 109.5 . . ?
Ni2 O26 H26 126.8 . . ?
B11 O27 Ni2 118.2 . . ?
B11 O27 H27 109.5 . . ?
Ni2 O27 H27 109.9 . . ?
Ni2 O28 H28A 124.7 . . ?
Ni2 O28 H28B 124.7 . . ?
H28A O28 H28B 104.5 . . ?
O49 B19 O51 117.4 . . ?
O50 B19 O49 122.8 . . ?
O50 B19 O51 119.9 . . ?
O46 B20 O47 108.1 . . ?
O49 B20 O46 110.6 . . ?
O49 B20 O47 108.4 . . ?
O49 B20 O52 111.1 . . ?
O52 B20 O46 110.1 . . ?
O52 B20 O47 108.3 . . ?
O48 B21 O47 107.1 . . ?
O50 B21 O47 108.8 . . ?
O50 B21 O48 108.7 . . ?
O50 B21 O53 114.0 . . ?
O53 B21 O47 104.5 . . ?
O53 B21 O48 113.4 . . ?
O42 B22 O46 115.9 . . ?
O43 B22 O42 120.8 . . ?
O43 B22 O46 123.2 . . ?
O43 B23 O47 107.9 . . ?
O44 B23 O43 108.9 . . ?
O44 B23 O47 108.4 . . ?
O54 B23 O43 112.3 . . ?
O54 B23 O44 112.1 . . ?
O54 B23 O47 107.1 . . ?
O44 B24 O45 116.4 . . ?
O44 B24 O48 121.9 . . ?
O48 B24 O45 121.7 . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
N7 C13 H13A 110.2 . . ?
N7 C13 H13B 110.2 . . ?
N7 C13 C14 107.4 . . ?
C13 C14 H14C 109.1 . . ?
C13 C14 H14D 109.1 . . ?
C13 C14 N8 112.3 . . ?
H14C C14 H14D 107.9 . . ?
N8 C14 H14C 109.1 . . ?
N8 C14 H14D 109.1 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N8 C15 H15A 109.5 . . ?
N8 C15 H15B 109.5 . . ?
N8 C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N8 C16 H16A 109.5 . . ?
N8 C16 H16B 109.5 . . ?
N8 C16 H16C 109.5 . . ?
C13 N7 H7D 109.5 . . ?
C13 N7 H7E 109.5 . . ?
C13 N7 Ni4 110.5 . . ?
H7D N7 H7E 108.1 . . ?
Ni4 N7 H7D 109.5 . . ?
Ni4 N7 H7E 109.5 . . ?
C14 N8 Ni4 104.2 . . ?
C15 N8 C14 110.7 . . ?
C15 N8 C16 109.0 . . ?
C15 N8 Ni4 112.3 . . ?
C16 N8 C14 107.9 . . ?
C16 N8 Ni4 112.6 . . ?
N7 Ni4 N8 83.7 . . ?
N7 Ni4 O52 90.0 . . ?
N7 Ni4 O54 91.1 . . ?
N7 Ni4 O55 90.0 . . ?
O52 Ni4 N8 173.6 . . ?
O52 Ni4 O55 85.9 . . ?
O53 Ni4 N7 177.9 . . ?
O53 Ni4 N8 95.5 . . ?
O53 Ni4 O52 90.7 . . ?
O53 Ni4 O54 87.0 . . ?
O53 Ni4 O55 91.9 . . ?
O54 Ni4 N8 93.7 . . ?
O54 Ni4 O52 85.2 . . ?
O54 Ni4 O55 171.1 . . ?
O55 Ni4 N8 95.3 . . ?
B22 O42 H42 109.5 . . ?
B22 O43 B23 121.6 . . ?
B24 O44 B23 124.2 . . ?
B24 O45 H45 109.5 . . ?
B22 O46 B20 121.3 . . ?
B20 O47 B21 117.3 . . ?
B23 O47 B20 116.6 . . ?
B23 O47 B21 117.0 . . ?
B24 O48 B21 122.0 . . ?
B19 O49 B20 122.9 . . ?
B19 O50 B21 122.6 . . ?
B19 O51 H51 111.4 . . ?
B20 O52 Ni4 118.2 . . ?
B20 O52 H52 106.7 . . ?
Ni4 O52 H52 125.5 . . ?
B21 O53 Ni4 122.5 . . ?
B21 O53 H53 108.3 . . ?
Ni4 O53 H53 126.6 . . ?
B23 O54 Ni4 119.9 . . ?
B23 O54 H54 109.4 . . ?
Ni4 O54 H54 129.8 . . ?
Ni4 O55 H55A 127.0 . . ?
Ni4 O55 H55B 128.4 . . ?
H55A O55 H55B 104.5 . . ?
O36 B13 O37 123.4 . . ?
O36 B13 O38 117.0 . . ?
O38 B13 O37 119.6 . . ?
O33 B14 O34 107.7 . . ?
O33 B14 O36 109.6 . . ?
O36 B14 O34 108.9 . . ?
O39 B14 O33 111.9 . . ?
O39 B14 O34 105.3 . . ?
O39 B14 O36 113.1 . . ?
O35 B15 O34 108.6 . . ?
O35 B15 O40 109.6 . . ?
O37 B15 O34 108.8 . . ?
O37 B15 O35 111.0 . . ?
O37 B15 O40 109.7 . . ?
O40 B15 O34 109.1 . . ?
O29 B16 O30 117.2 . . ?
O29 B16 O33 121.9 . . ?
O33 B16 O30 120.8 . . ?
O30 B17 O31 110.0 . . ?
O30 B17 O34 110.0 . . ?
O30 B17 O70 109.7 . . ?
O31 B17 O34 106.7 . . ?
O31 B17 O70 111.5 . . ?
O70 B17 O34 108.9 . . ?
O31 B18 O32 120.5 . . ?
O31 B18 O35 123.0 . . ?
O32 B18 O35 116.4 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C9 H9A 109.5 . . ?
N5 C9 H9B 109.5 . . ?
N5 C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
C12 C11 H11A 121.2 . . ?
C12 C11 N5 117.5 . . ?
N5 C11 H11A 121.2 . . ?
C11 C12 H12A 121.3 . . ?
C11 C12 N6 117.4 . . ?
N6 C12 H12A 121.3 . . ?
C9 N5 Ni3 111.0 . . ?
C10 N5 C9 107.2 . . ?
C10 N5 Ni3 113.6 . . ?
C11 N5 C9 110.2 . . ?
C11 N5 C10 110.6 . . ?
C11 N5 Ni3 104.3 . . ?
C12 N6 H6C 110.4 . . ?
C12 N6 H6D 110.4 . . ?
C12 N6 Ni3 106.8 . . ?
H6C N6 H6D 108.6 . . ?
Ni3 N6 H6C 110.4 . . ?
Ni3 N6 H6D 110.4 . . ?
N6 Ni3 N5 84.1 . . ?
N6 Ni3 O40 89.0 . . ?
N6 Ni3 O70 92.1 . . ?
O39 Ni3 N5 94.0 . . ?
O39 Ni3 N6 177.4 . . ?
O39 Ni3 O40 93.0 . . ?
O39 Ni3 O41 85.7 . . ?
O39 Ni3 O70 89.7 . . ?
O40 Ni3 N5 172.1 . . ?
O41 Ni3 N5 94.4 . . ?
O41 Ni3 N6 92.8 . . ?
O41 Ni3 O40 89.7 . . ?
O41 Ni3 O70 169.7 . . ?
O70 Ni3 N5 95.2 . . ?
O70 Ni3 O40 81.3 . . ?
B16 O29 H29 109.5 . . ?
B16 O30 B17 124.7 . . ?
B18 O31 B17 120.4 . . ?
B18 O32 H32 109.5 . . ?
B16 O33 B14 119.7 . . ?
B15 O34 B14 119.1 . . ?
B15 O34 B17 115.3 . . ?
B17 O34 B14 116.5 . . ?
B18 O35 B15 121.7 . . ?
B13 O36 B14 122.3 . . ?
B13 O37 B15 122.5 . . ?
B13 O38 H38 109.5 . . ?
B14 O39 Ni3 122.4 . . ?
B14 O39 H39 109.5 . . ?
Ni3 O39 H39 124.9 . . ?
B15 O40 Ni3 115.6 . . ?
B15 O40 H40 105.8 . . ?
Ni3 O40 H40 126.3 . . ?
Ni3 O41 H41A 126.5 . . ?
Ni3 O41 H41B 126.0 . . ?
H41A O41 H41B 104.6 . . ?
B17 O70 Ni3 116.1 . . ?
B17 O70 H70 105.3 . . ?
Ni3 O70 H70 126.8 . . ?
H62A O62 H62B 117.5 . . ?
H65A O65 H65B 104.5 . . ?
H67A O67 H67B 104.5 . . ?
H69A O69 H69B 109.4 . . ?
H61A O61 H61B 104.6 . . ?
H56A O56 H56B 104.4 . . ?
H64A O64 H64B 104.6 . . ?
H57A O57 H57B 104.6 . . ?
H66A O66 H66B 100.5 . . ?
H58A O58 H58B 104.5 . . ?
H68A O68 H68B 95.6 . . ?
H59A O59 H59B 104.6 . . ?
H60A O60 H60B 104.6 . . ?
H63A O63 H63B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 N2 C3 86.1 . . . . ?
C1 C2 N2 C4 -157.5 . . . . ?
C1 C2 N2 Ni1 -35.4 . . . . ?
C2 C1 N1 Ni1 -38.0 . . . . ?
N1 C1 C2 N2 51.6 . . . . ?
O1 B1 O2 B2 -179.0 . . . . ?
O1 B1 O3 B4 -179.7 . . . . ?
O2 B1 O3 B4 0.0 . . . . ?
O2 B2 O4 B3 -119.1 . . . . ?
O2 B2 O7 B4 -50.6 . . . . ?
O2 B2 O7 B5 161.0 . . . . ?
O2 B2 O8 Ni1 126.9 . . . . ?
O3 B1 O2 B2 1.3 . . . . ?
O3 B4 O7 B2 52.0 . . . . ?
O3 B4 O7 B5 -160.5 . . . . ?
O3 B4 O9 B6 144.6 . . . . ?
O3 B4 O12 Ni1 -127.9 . . . . ?
O4 B2 O2 B1 140.5 . . . . ?
O4 B2 O7 B4 -169.9 . . . . ?
O4 B2 O7 B5 41.7 . . . . ?
O4 B2 O8 Ni1 -109.6 . . . . ?
O4 B3 O6 B5 3.7 . . . . ?
O5 B3 O4 B2 157.3 . . . . ?
O5 B3 O6 B5 -175.3 . . . . ?
O6 B3 O4 B2 -21.8 . . . . ?
O6 B5 O7 B2 -56.6 . . . . ?
O6 B5 O7 B4 156.2 . . . . ?
O6 B5 O10 B6 -136.0 . . . . ?
O6 B5 O11 Ni1 130.6 . . . . ?
O7 B2 O2 B1 23.0 . . . . ?
O7 B2 O4 B3 -1.7 . . . . ?
O7 B2 O8 Ni1 9.0 . . . . ?
O7 B4 O3 B1 -25.6 . . . . ?
O7 B4 O9 B6 25.7 . . . . ?
O7 B4 O12 Ni1 -9.2 . . . . ?
O7 B5 O6 B3 32.4 . . . . ?
O7 B5 O10 B6 -19.6 . . . . ?
O7 B5 O11 Ni1 15.0 . . . . ?
O8 B2 O2 B1 -95.6 . . . . ?
O8 B2 O4 B3 117.5 . . . . ?
O8 B2 O7 B4 69.2 . . . . ?
O8 B2 O7 B5 -79.2 . . . . ?
O9 B4 O3 B1 -145.1 . . . . ?
O9 B4 O7 B2 172.1 . . . . ?
O9 B4 O7 B5 -40.5 . . . . ?
O9 B4 O12 Ni1 110.4 . . . . ?
O9 B6 O10 B5 6.7 . . . . ?
O10 B5 O6 B3 151.3 . . . . ?
O10 B5 O7 B2 -175.1 . . . . ?
O10 B5 O7 B4 37.8 . . . . ?
O10 B5 O11 Ni1 -104.6 . . . . ?
O10 B6 O9 B4 -10.1 . . . . ?
O11 B5 O6 B3 -82.4 . . . . ?
O11 B5 O7 B2 64.0 . . . . ?
O11 B5 O7 B4 -83.2 . . . . ?
O11 B5 O10 B6 96.9 . . . . ?
O12 B4 O3 B1 93.2 . . . . ?
O12 B4 O7 B2 -68.0 . . . . ?
O12 B4 O7 B5 79.5 . . . . ?
O12 B4 O9 B6 -93.4 . . . . ?
O13 B6 O9 B4 172.4 . . . . ?
O13 B6 O10 B5 -175.8 . . . . ?
C5 C6 N4 C7 83.5 . . . . ?
C5 C6 N4 C8 -158.7 . . . . ?
C5 C6 N4 Ni2 -38.7 . . . . ?
C6 C5 N3 Ni2 -39.1 . . . . ?
N3 C5 C6 N4 54.0 . . . . ?
O15 B10 O16 B11 -179.9 . . . . ?
O15 B10 O19 B8 -171.0 . . . . ?
O16 B10 O19 B8 9.7 . . . . ?
O16 B11 O17 B12 135.6 . . . . ?
O16 B11 O20 B8 56.0 . . . . ?
O16 B11 O20 B9 -159.6 . . . . ?
O16 B11 O27 Ni2 -128.5 . . . . ?
O17 B11 O16 B10 -148.2 . . . . ?
O17 B11 O20 B8 175.2 . . . . ?
O17 B11 O20 B9 -40.4 . . . . ?
O17 B11 O27 Ni2 107.3 . . . . ?
O17 B12 O21 B9 13.5 . . . . ?
O18 B12 O17 B11 174.8 . . . . ?
O18 B12 O21 B9 -167.3 . . . . ?
O19 B8 O20 B9 166.3 . . . . ?
O19 B8 O20 B11 -48.2 . . . . ?
O19 B8 O22 B7 -138.0 . . . . ?
O19 B8 O25 Ni2 120.4 . . . . ?
O19 B10 O16 B11 -0.7 . . . . ?
O20 B8 O19 B10 14.7 . . . . ?
O20 B8 O22 B7 -21.0 . . . . ?
O20 B8 O25 Ni2 2.0 . . . . ?
O20 B9 O21 B12 -32.0 . . . . ?
O20 B9 O23 B7 25.7 . . . . ?
O20 B9 O26 Ni2 -0.1 . . . . ?
O20 B11 O16 B10 -30.4 . . . . ?
O20 B11 O17 B12 18.8 . . . . ?
O20 B11 O27 Ni2 -10.7 . . . . ?
O21 B9 O20 B8 -169.2 . . . . ?
O21 B9 O20 B11 46.6 . . . . ?
O21 B9 O23 B7 143.5 . . . . ?
O21 B9 O26 Ni2 -116.7 . . . . ?
O21 B12 O17 B11 -6.1 . . . . ?
O22 B7 O23 B9 -0.6 . . . . ?
O22 B8 O19 B10 131.8 . . . . ?
O22 B8 O20 B9 47.6 . . . . ?
O22 B8 O20 B11 -166.9 . . . . ?
O22 B8 O25 Ni2 -116.6 . . . . ?
O23 B7 O22 B8 -1.9 . . . . ?
O23 B9 O20 B8 -50.5 . . . . ?
O23 B9 O20 B11 165.3 . . . . ?
O23 B9 O21 B12 -150.5 . . . . ?
O23 B9 O26 Ni2 119.2 . . . . ?
O24 B7 O22 B8 177.6 . . . . ?
O24 B7 O23 B9 179.9 . . . . ?
O25 B8 O19 B10 -104.5 . . . . ?
O25 B8 O20 B9 -73.2 . . . . ?
O25 B8 O20 B11 72.3 . . . . ?
O25 B8 O22 B7 98.4 . . . . ?
O26 B9 O20 B8 71.8 . . . . ?
O26 B9 O20 B11 -72.3 . . . . ?
O26 B9 O21 B12 83.0 . . . . ?
O26 B9 O23 B7 -91.4 . . . . ?
O27 B11 O16 B10 87.8 . . . . ?
O27 B11 O17 B12 -98.6 . . . . ?
O27 B11 O20 B8 -65.9 . . . . ?
O27 B11 O20 B9 78.6 . . . . ?
C13 C14 N8 C15 -79.6 . . . . ?
C13 C14 N8 C16 161.2 . . . . ?
C13 C14 N8 Ni4 41.3 . . . . ?
C14 C13 N7 Ni4 36.6 . . . . ?
N7 C13 C14 N8 -53.1 . . . . ?
O42 B22 O43 B23 171.8 . . . . ?
O42 B22 O46 B20 -174.0 . . . . ?
O43 B22 O46 B20 6.7 . . . . ?
O43 B23 O44 B24 -131.8 . . . . ?
O43 B23 O47 B20 -51.1 . . . . ?
O43 B23 O47 B21 162.6 . . . . ?
O43 B23 O54 Ni4 122.8 . . . . ?
O44 B23 O43 B22 147.1 . . . . ?
O44 B23 O47 B20 -168.9 . . . . ?
O44 B23 O47 B21 44.8 . . . . ?
O44 B23 O54 Ni4 -114.2 . . . . ?
O44 B24 O48 B21 0.7 . . . . ?
O45 B24 O44 B23 171.7 . . . . ?
O45 B24 O48 B21 -178.8 . . . . ?
O46 B20 O47 B21 -164.7 . . . . ?
O46 B20 O47 B23 49.1 . . . . ?
O46 B20 O49 B19 139.3 . . . . ?
O46 B20 O52 Ni4 -122.5 . . . . ?
O46 B22 O43 B23 -9.0 . . . . ?
O47 B20 O46 B22 -25.5 . . . . ?
O47 B20 O49 B19 20.9 . . . . ?
O47 B20 O52 Ni4 -4.5 . . . . ?
O47 B21 O48 B24 26.5 . . . . ?
O47 B21 O50 B19 -23.2 . . . . ?
O47 B21 O53 Ni4 5.2 . . . . ?
O47 B23 O43 B22 29.6 . . . . ?
O47 B23 O44 B24 -14.7 . . . . ?
O47 B23 O54 Ni4 4.6 . . . . ?
O48 B21 O47 B20 163.6 . . . . ?
O48 B21 O47 B23 -50.4 . . . . ?
O48 B21 O50 B19 -139.5 . . . . ?
O48 B21 O53 Ni4 121.5 . . . . ?
O48 B24 O44 B23 -7.8 . . . . ?
O49 B19 O50 B21 1.3 . . . . ?
O49 B20 O46 B22 -144.1 . . . . ?
O49 B20 O47 B21 -44.7 . . . . ?
O49 B20 O47 B23 169.1 . . . . ?
O49 B20 O52 Ni4 114.6 . . . . ?
O50 B19 O49 B20 0.2 . . . . ?
O50 B21 O47 B20 46.2 . . . . ?
O50 B21 O47 B23 -167.8 . . . . ?
O50 B21 O48 B24 143.9 . . . . ?
O50 B21 O53 Ni4 -113.4 . . . . ?
O51 B19 O49 B20 -178.6 . . . . ?
O51 B19 O50 B21 -179.9 . . . . ?
O52 B20 O46 B22 92.6 . . . . ?
O52 B20 O47 B21 76.0 . . . . ?
O52 B20 O47 B23 -70.2 . . . . ?
O52 B20 O49 B19 -98.0 . . . . ?
O53 B21 O47 B20 -75.9 . . . . ?
O53 B21 O47 B23 70.2 . . . . ?
O53 B21 O48 B24 -88.2 . . . . ?
O53 B21 O50 B19 92.9 . . . . ?
O54 B23 O43 B22 -88.1 . . . . ?
O54 B23 O44 B24 103.3 . . . . ?
O54 B23 O47 B20 70.0 . . . . ?
O54 B23 O47 B21 -76.3 . . . . ?
C11 C12 N6 Ni3 30.1 . . . . ?
C12 C11 N5 C9 142.9 . . . . ?
C12 C11 N5 C10 -98.8 . . . . ?
C12 C11 N5 Ni3 23.6 . . . . ?
N5 C11 C12 N6 -38.5 . . . . ?
O29 B16 O30 B17 178.4 . . . . ?
O29 B16 O33 B14 164.4 . . . . ?
O30 B16 O33 B14 -16.3 . . . . ?
O30 B17 O31 B18 150.3 . . . . ?
O30 B17 O34 B14 37.8 . . . . ?
O30 B17 O34 B15 -175.4 . . . . ?
O30 B17 O70 Ni3 -105.0 . . . . ?
O31 B17 O30 B16 -127.3 . . . . ?
O31 B17 O34 B14 157.1 . . . . ?
O31 B17 O34 B15 -56.2 . . . . ?
O31 B17 O70 Ni3 132.9 . . . . ?
O31 B18 O35 B15 -5.4 . . . . ?
O32 B18 O31 B17 179.6 . . . . ?
O32 B18 O35 B15 172.9 . . . . ?
O33 B14 O34 B15 162.0 . . . . ?
O33 B14 O34 B17 -52.6 . . . . ?
O33 B14 O36 B13 -138.5 . . . . ?
O33 B14 O39 Ni3 125.5 . . . . ?
O33 B16 O30 B17 -1.0 . . . . ?
O34 B14 O33 B16 41.0 . . . . ?
O34 B14 O36 B13 -20.9 . . . . ?
O34 B14 O39 Ni3 8.8 . . . . ?
O34 B15 O35 B18 -18.1 . . . . ?
O34 B15 O37 B13 21.2 . . . . ?
O34 B15 O40 Ni3 -5.9 . . . . ?
O34 B17 O30 B16 -10.0 . . . . ?
O34 B17 O31 B18 31.0 . . . . ?
O34 B17 O70 Ni3 15.4 . . . . ?
O35 B15 O34 B14 -164.2 . . . . ?
O35 B15 O34 B17 50.0 . . . . ?
O35 B15 O37 B13 140.7 . . . . ?
O35 B15 O40 Ni3 -124.7 . . . . ?
O35 B18 O31 B17 -2.2 . . . . ?
O36 B13 O37 B15 -1.5 . . . . ?
O36 B14 O33 B16 159.3 . . . . ?
O36 B14 O34 B15 43.2 . . . . ?
O36 B14 O34 B17 -171.4 . . . . ?
O36 B14 O39 Ni3 -110.0 . . . . ?
O37 B13 O36 B14 1.4 . . . . ?
O37 B15 O34 B14 -43.2 . . . . ?
O37 B15 O34 B17 171.0 . . . . ?
O37 B15 O35 B18 -137.7 . . . . ?
O37 B15 O40 Ni3 113.2 . . . . ?
O38 B13 O36 B14 -177.3 . . . . ?
O38 B13 O37 B15 177.1 . . . . ?
O39 B14 O33 B16 -74.3 . . . . ?
O39 B14 O34 B15 -78.4 . . . . ?
O39 B14 O34 B17 67.0 . . . . ?
O39 B14 O36 B13 95.8 . . . . ?
O40 B15 O34 B14 76.4 . . . . ?
O40 B15 O34 B17 -69.4 . . . . ?
O40 B15 O35 B18 101.0 . . . . ?
O40 B15 O37 B13 -98.0 . . . . ?
O70 B17 O30 B16 109.7 . . . . ?
O70 B17 O31 B18 -87.7 . . . . ?
O70 B17 O34 B14 -82.4 . . . . ?
O70 B17 O34 B15 64.3 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
