# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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. 
# 
#######################################################################

data_BUT-150
_database_code_depnum_ccdc_archive 'CCDC 2142458'
loop_
_audit_author_name
_audit_author_address
'haotian wang'
;BJUT
China
;
_audit_update_record             
;
2022-04-25 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H58.50 N6.50 Ni2 O15.50'
_chemical_formula_weight         1043.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   40.5215(5)
_cell_length_b                   40.5215(5)
_cell_length_c                   40.5215(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     66536(2)
_cell_formula_units_Z            48
_cell_measurement_temperature    271(2)
_cell_measurement_reflns_used    6995
_cell_measurement_theta_min      3.5660
_cell_measurement_theta_max      70.3170

_exptl_crystal_description       cubic
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             26304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.396
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.33163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      271(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1688
_diffrn_reflns_number            37719
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.779
_diffrn_reflns_theta_max         68.141
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.954
_reflns_number_total             2759
_reflns_number_gt                2030
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  'WINGX (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+590.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2759
_refine_ls_number_parameters     139
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0857
_refine_ls_wR_factor_ref         0.2175
_refine_ls_wR_factor_gt          0.2057
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.37826(14) 0.53358(11) 0.30355(11) 0.0726(14) Uani 1 1 d . U . . .
C2 C 0.37768(17) 0.49106(11) 0.25894(11) 0.0634(17) Uani 1 2 d S TU P . .
H2 H 0.373845 0.475066 0.274935 0.076 Uiso 1 2 calc R U P . .
C3 C 0.38050(13) 0.52366(10) 0.26808(10) 0.0655(13) Uani 1 1 d . U . . .
C4 C 0.38470(13) 0.54740(11) 0.24396(11) 0.0676(13) Uani 1 1 d . U . . .
H4 H 0.386275 0.569488 0.249993 0.081 Uiso 1 1 calc R U . . .
C5 C 0.38657(17) 0.53885(10) 0.21115(10) 0.0604(15) Uani 1 2 d S TU P A .
C6 C 0.39171(18) 0.56433(11) 0.18567(11) 0.0640(16) Uani 1 2 d S TU P . .
C7 C 0.3720(2) 0.56636(19) 0.15937(19) 0.0526(18) Uani 0.5 1 d . U P A -1
H7 H 0.355563 0.550557 0.156751 0.063 Uiso 0.5 1 calc R U P A -1
C8 C 0.39757(16) 0.61191(10) 0.13809(10) 0.0605(15) Uani 1 2 d S TU P . .
C9 C 0.4183(3) 0.6141(3) 0.1661(3) 0.097(4) Uani 0.5 1 d . U P A -1
H9 H 0.433707 0.631036 0.168089 0.116 Uiso 0.5 1 calc R U P A -1
C10 C 0.4149(3) 0.5900(3) 0.1907(3) 0.090(3) Uani 0.5 1 d . U P A -1
H10 H 0.427552 0.590902 0.209861 0.108 Uiso 0.5 1 calc R U P A -1
N1 N 0.37490(16) 0.59075(16) 0.13595(15) 0.0507(15) Uani 0.5 1 d . U P A -1
O1 O 0.39156(19) 0.5633(2) 0.3083(2) 0.061(2) Uani 0.5 1 d . U P . 1
O2 O 0.37506(8) 0.51155(7) 0.32460(7) 0.0657(9) Uani 1 1 d . U . . .
O3 O 0.375000 0.56429(13) 0.375000 0.0550(13) Uani 1 4 d S TU P . .
H3A H 0.397567 0.570869 0.379516 0.066 Uiso 0.25 1 calc R U P . .
H3B H 0.370484 0.570869 0.352433 0.066 Uiso 0.25 1 calc R U P . .
O4 O 0.375000 0.46165(17) 0.375000 0.107(3) Uani 1 4 d S TU P . .
O5 O 0.31660(17) 0.6193(2) 0.43340(17) 0.079(3) Uani 0.5 2 d S TU P . .
Ni1 Ni 0.375000 0.51416(3) 0.375000 0.0440(4) Uani 1 4 d S TU P . .
Ni2 Ni 0.34781(3) 0.59165(4) 0.40219(3) 0.0406(5) Uani 0.5 2 d S TU P . .
O1' O 0.3702(3) 0.5629(2) 0.3108(2) 0.092(3) Uani 0.5 1 d . U P . 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
C1 O2 1.241(5) . ?
C1 O1' 1.266(9) . ?
C1 O1 1.335(10) . ?
C1 C3 1.495(6) . ?
C2 C3 1.377(5) . ?
C2 C3 1.377(5) 186_566 ?
C2 H2 0.9300 . ?
C3 C4 1.382(6) . ?
C4 C5 1.376(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.475(9) . ?
C6 C7 1.334(9) . ?
C6 C7 1.334(9) 186_566 ?
C6 C10 1.418(11) . ?
C6 C10 1.418(11) 186_566 ?
C7 N1 1.375(9) . ?
C7 H7 0.9300 . ?
C8 N1 1.260(8) . ?
C8 N1 1.260(8) 186_566 ?
C8 C9 1.415(11) . ?
C8 C9 1.415(11) 186_566 ?
C8 C8 1.500(12) 76_455 ?
C9 C10 1.403(14) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
O1 Ni2 2.017(8) 75_545 ?
O2 Ni1 2.045(3) . ?
O3 Ni2 1.912(4) . ?
O3 Ni1 2.031(5) . ?
O3 H3A 0.9700 . ?
O3 H3B 0.9700 . ?
O4 Ni1 2.128(7) . ?
O5 Ni2 2.111(9) . ?
Ni2 O1' 2.298(10) 120 ?
Ni2 O1' 2.298(10) 75_545 ?

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 C1 O1' 119.2(6) . . ?
O2 C1 O1 126.4(5) . . ?
O2 C1 C3 118.3(4) . . ?
O1' C1 C3 119.5(5) . . ?
O1 C1 C3 110.9(5) . . ?
C3 C2 C3 120.7(6) . 186_566 ?
C3 C2 H2 119.7 . . ?
C3 C2 H2 119.7 186_566 . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 C1 120.8(4) . . ?
C4 C3 C1 120.0(4) . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C4 118.9(6) 186_566 . ?
C4 C5 C6 120.5(3) 186_566 . ?
C4 C5 C6 120.5(3) . . ?
C7 C6 C7 62.8(7) . 186_566 ?
C7 C6 C10 117.8(7) . . ?
C7 C6 C10 79.6(6) 186_566 . ?
C7 C6 C10 79.6(6) . 186_566 ?
C7 C6 C10 117.8(7) 186_566 186_566 ?
C10 C6 C10 76.9(12) . 186_566 ?
C7 C6 C5 121.2(6) . . ?
C7 C6 C5 121.2(6) 186_566 . ?
C10 C6 C5 120.4(6) . . ?
C10 C6 C5 120.4(6) 186_566 . ?
C6 C7 N1 123.0(7) . . ?
C6 C7 H7 118.5 . . ?
N1 C7 H7 118.5 . . ?
N1 C8 N1 64.0(7) . 186_566 ?
N1 C8 C9 122.1(7) . . ?
N1 C8 C9 83.3(7) 186_566 . ?
N1 C8 C9 83.3(7) . 186_566 ?
N1 C8 C9 122.1(7) 186_566 186_566 ?
C9 C8 C9 75.5(11) . 186_566 ?
N1 C8 C8 115.6(4) . 76_455 ?
N1 C8 C8 115.6(4) 186_566 76_455 ?
C9 C8 C8 121.5(5) . 76_455 ?
C9 C8 C8 121.5(5) 186_566 76_455 ?
C10 C9 C8 117.9(9) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C9 C10 C6 118.2(8) . . ?
C9 C10 H10 120.9 . . ?
C6 C10 H10 120.9 . . ?
C8 N1 C7 120.3(6) . . ?
C1 O1 Ni2 135.6(6) . 75_545 ?
C1 O2 Ni1 130.5(3) . . ?
Ni2 O3 Ni1 125.43(14) . . ?
Ni2 O3 H3A 106.0 . . ?
Ni1 O3 H3A 106.0 . . ?
Ni2 O3 H3B 106.0 . . ?
Ni1 O3 H3B 106.0 . . ?
H3A O3 H3B 106.3 . . ?
O3 Ni1 O2 92.97(9) . . ?
O3 Ni1 O2 92.97(9) . 120 ?
O2 Ni1 O2 89.99(19) . 120 ?
O3 Ni1 O2 92.97(9) . 142_656 ?
O2 Ni1 O2 89.70(19) . 142_656 ?
O2 Ni1 O2 174.06(18) 120 142_656 ?
O3 Ni1 O2 92.97(9) . 75_545 ?
O2 Ni1 O2 174.06(18) . 75_545 ?
O2 Ni1 O2 89.70(19) 120 75_545 ?
O2 Ni1 O2 89.99(19) 142_656 75_545 ?
O3 Ni1 O4 180.0 . . ?
O2 Ni1 O4 87.03(9) . . ?
O2 Ni1 O4 87.03(9) 120 . ?
O2 Ni1 O4 87.03(9) 142_656 . ?
O2 Ni1 O4 87.03(9) 75_545 . ?
O3 Ni2 O1 90.3(3) . 120 ?
O3 Ni2 O1 90.3(3) . 75_545 ?
O1 Ni2 O1 90.9(5) 120 75_545 ?
O3 Ni2 O5 176.6(3) . . ?
O1 Ni2 O5 87.4(3) 120 . ?
O1 Ni2 O5 87.4(3) 75_545 . ?
O3 Ni2 O1' 75.9(3) . 120 ?
O1 Ni2 O1' 22.1(3) 120 120 ?
O1 Ni2 O1' 107.4(3) 75_545 120 ?
O5 Ni2 O1' 102.5(3) . 120 ?
O3 Ni2 O1' 75.9(3) . 75_545 ?
O1 Ni2 O1' 107.4(3) 120 75_545 ?
O1 Ni2 O1' 22.1(3) 75_545 75_545 ?
O5 Ni2 O1' 102.5(3) . 75_545 ?
C1 O1' Ni2 118.9(7) . 75_545 ?

_refine_diff_density_max         0.941
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.078




####################################################################### 
# 
# 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_BUT-151
_database_code_depnum_ccdc_archive 'CCDC 2142608'
loop_
_audit_author_name
_audit_author_address
'haotian wang'
;BJUT
China
;
_audit_update_record             
;
2022-05-05 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H58.50 N6.50 Ni2 O15.50'
_chemical_formula_weight         1067.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   40.5322(3)
_cell_length_b                   40.5322(3)
_cell_length_c                   40.5322(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     66588.7(15)
_cell_formula_units_Z            48
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    5841
_cell_measurement_theta_min      3.8470
_cell_measurement_theta_max      26.9370

_exptl_crystal_description       cubic
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             26880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.745
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91962
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3376
_diffrn_reflns_number            18945
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.482
_diffrn_reflns_theta_max         29.379
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3882
_reflns_number_gt                3033
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  'WINGX (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0911P)²+739.8386P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3882
_refine_ls_number_parameters     148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0806
_refine_ls_wR_factor_ref         0.2318
_refine_ls_wR_factor_gt          0.2212
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.53445(11) 0.37911(14) 0.80361(10) 0.0676(14) Uani 1 1 d . . . . .
C2 C 0.49139(10) 0.37816(16) 0.75861(10) 0.0555(15) Uani 1 2 d S T P . .
H2 H 0.475227 0.374211 0.774772 0.067 Uiso 1 2 calc R U P . .
C3 C 0.52401(10) 0.38103(12) 0.76774(9) 0.0558(10) Uani 1 1 d . . . . .
C4 C 0.54820(10) 0.38634(12) 0.74375(10) 0.0601(11) Uani 1 1 d . . . . .
H4 H 0.570467 0.388218 0.749937 0.072 Uiso 1 1 calc R U . . .
C5 C 0.53929(10) 0.38885(16) 0.71071(10) 0.0552(14) Uani 1 2 d S T P A .
C6 C 0.56482(10) 0.39383(17) 0.68518(10) 0.0580(15) Uani 1 2 d S T P . .
C7 C 0.5900(2) 0.4170(2) 0.6888(2) 0.072(3) Uani 0.5 1 d . . P A -1
H7 H 0.590273 0.431127 0.707166 0.086 Uiso 0.5 1 calc R U P A -1
C8 C 0.6155(2) 0.4192(2) 0.6644(2) 0.066(2) Uani 0.5 1 d . . P A -1
C9 C 0.61242(9) 0.39704(13) 0.63758(9) 0.0484(12) Uani 1 2 d S T P . .
C10 C 0.56629(16) 0.37264(17) 0.65871(18) 0.0414(15) Uani 0.5 1 d . . P A -1
H10 H 0.549853 0.356384 0.656844 0.050 Uiso 0.5 1 calc R U P A -1
C11 C 0.6422(3) 0.4427(3) 0.6648(3) 0.106(5) Uani 0.5 1 d . . P . .
H11 H 0.643182 0.458391 0.681896 0.128 Uiso 0.5 1 calc R U P A .
N1 N 0.58939(14) 0.37373(14) 0.63576(13) 0.0400(13) Uani 0.5 1 d . . P A -1
O1 O 0.51130(7) 0.37499(8) 0.82471(7) 0.0592(8) Uani 1 1 d . . . . .
O2 O 0.56443(16) 0.39089(17) 0.80762(15) 0.0481(15) Uani 0.5 1 d . . P B 1
O2' O 0.56301(18) 0.3690(3) 0.81067(18) 0.080(3) Uani 0.5 1 d . . P B 2
O3 O 0.56420(11) 0.375000 0.875000 0.0431(11) Uani 1 4 d S T P B .
H3A H 0.570940 0.379618 0.897756 0.052 Uiso 0.25 1 calc R U P . .
H3B H 0.570940 0.352244 0.870382 0.052 Uiso 0.25 1 calc R U P . .
O4 O 0.46254(17) 0.375000 0.875000 0.108(3) Uani 1 4 d S T P . .
O5 O 0.61886(19) 0.43405(13) 0.81595(13) 0.0556(19) Uani 0.5 2 d S T P B .
Ni1 Ni 0.51389(2) 0.375000 0.875000 0.0394(3) Uani 1 4 d S T P . .
Ni2 Ni 0.59151(3) 0.40305(2) 0.84695(2) 0.0328(3) Uani 0.5 2 d S T P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2' 1.261(8) . ?
C1 O1 1.281(5) . ?
C1 O2 1.316(8) . ?
C1 C3 1.516(5) . ?
C2 C3 1.378(5) 190_657 ?
C2 C3 1.378(5) . ?
C2 H2 0.9400 . ?
C3 C4 1.397(6) . ?
C4 C5 1.391(5) . ?
C4 H4 0.9400 . ?
C5 C6 1.477(8) . ?
C6 C10 1.376(8) . ?
C6 C10 1.376(8) 190_657 ?
C6 C7 1.395(10) . ?
C6 C7 1.395(10) 190_657 ?
C7 C8 1.432(13) . ?
C7 H7 0.9400 . ?
C8 C9 1.416(9) . ?
C8 C11 1.441(14) . ?
C9 N1 1.330(7) . ?
C9 C9 1.442(11) 27_645 ?
C10 N1 1.320(9) . ?
C10 H10 0.9400 . ?
C11 C11 1.30(2) 120 ?
C11 H11 0.9400 . ?
O1 Ni1 2.041(3) . ?
O2 Ni2 1.997(6) . ?
O2' Ni2 2.325(9) . ?
O3 Ni2 1.952(3) . ?
O3 Ni1 2.039(5) . ?
O3 H3A 0.9800 . ?
O3 H3B 0.9800 . ?
O4 Ni1 2.082(7) . ?
O5 Ni2 2.094(7) . ?

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' C1 O1 118.6(5) . . ?
O1 C1 O2 129.9(4) . . ?
O2' C1 C3 119.4(5) . . ?
O1 C1 C3 116.3(4) . . ?
O2 C1 C3 110.9(5) . . ?
C3 C2 C3 120.5(5) 190_657 . ?
C3 C2 H2 119.7 190_657 . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 C1 121.4(4) . . ?
C4 C3 C1 118.7(4) . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C4 119.6(5) 190_657 . ?
C4 C5 C6 120.2(3) 190_657 . ?
C4 C5 C6 120.2(3) . . ?
C10 C6 C10 62.8(6) . 190_657 ?
C10 C6 C7 118.0(7) . . ?
C10 C6 C7 81.6(6) 190_657 . ?
C10 C6 C7 81.6(6) . 190_657 ?
C10 C6 C7 118.0(7) 190_657 190_657 ?
C7 C6 C7 72.6(10) . 190_657 ?
C10 C6 C5 119.4(5) . . ?
C10 C6 C5 119.4(5) 190_657 . ?
C7 C6 C5 122.1(6) . . ?
C7 C6 C5 122.1(6) 190_657 . ?
C6 C7 C8 119.8(7) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 115.3(7) . . ?
C9 C8 C11 119.7(8) . . ?
C7 C8 C11 125.0(8) . . ?
N1 C9 C8 123.7(6) . . ?
N1 C9 C9 117.2(3) . 27_645 ?
C8 C9 C9 118.7(4) . 27_645 ?
N1 C10 C6 124.0(6) . . ?
N1 C10 H10 118.0 . . ?
C6 C10 H10 118.0 . . ?
C11 C11 C8 121.4(6) 120 . ?
C11 C11 H11 119.3 120 . ?
C8 C11 H11 119.3 . . ?
C10 N1 C9 118.8(5) . . ?
C1 O1 Ni1 129.0(3) . . ?
C1 O2 Ni2 134.1(5) . . ?
C1 O2' Ni2 113.9(6) . . ?
Ni2 O3 Ni1 124.54(12) . . ?
Ni2 O3 H3A 106.2 . . ?
Ni1 O3 H3A 106.2 . . ?
Ni2 O3 H3B 106.2 . . ?
Ni1 O3 H3B 106.2 . . ?
H3A O3 H3B 106.4 . . ?
O3 Ni1 O1 92.95(8) . . ?
O3 Ni1 O1 92.95(8) . 139_545 ?
O1 Ni1 O1 89.82(18) . 139_545 ?
O3 Ni1 O1 92.95(8) . 162_576 ?
O1 Ni1 O1 89.88(18) . 162_576 ?
O1 Ni1 O1 174.10(16) 139_545 162_576 ?
O3 Ni1 O1 92.95(8) . 52_456 ?
O1 Ni1 O1 174.10(16) . 52_456 ?
O1 Ni1 O1 89.88(18) 139_545 52_456 ?
O1 Ni1 O1 89.82(18) 162_576 52_456 ?
O3 Ni1 O4 180.0 . . ?
O1 Ni1 O4 87.05(8) . . ?
O1 Ni1 O4 87.05(8) 139_545 . ?
O1 Ni1 O4 87.05(8) 162_576 . ?
O1 Ni1 O4 87.05(8) 52_456 . ?
O3 Ni2 O2 90.5(2) . 162_576 ?
O3 Ni2 O2 90.5(2) . . ?
O2 Ni2 O2 95.3(4) 162_576 . ?
O3 Ni2 O5 177.4(3) . . ?
O2 Ni2 O5 87.7(3) 162_576 . ?
O2 Ni2 O5 87.7(3) . . ?
O3 Ni2 O2' 75.0(2) . . ?
O5 Ni2 O2' 103.9(2) . . ?
O3 Ni2 O2' 75.0(2) . 162_576 ?
O2 Ni2 O2' 22.4(2) 162_576 162_576 ?
O2 Ni2 O2' 110.9(3) . 162_576 ?
O5 Ni2 O2' 103.9(2) . 162_576 ?
O2' Ni2 O2' 120.3(4) . 162_576 ?

_refine_diff_density_max         0.547
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.076




# start Validation Reply Form
_vrf_PLAT910_BUT-151             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: These reflection spots at low theta angles were probably
blocked by beamstop during the data collection process.
;
# end Validation Reply Form
