# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

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

data_exp_7069
_database_code_depnum_ccdc_archive 'CCDC 2270095'
loop_
_audit_author_name
_audit_author_address
L-a
;Hubei university
China
;
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_date             2021-12-29
_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            Ni3(H3sal-dahp)?DMF
_chemical_name_systematic        C42H50N6Ni3O12
_chemical_formula_moiety         '2(C21 H24 N3 Ni1.5 O6)'
_chemical_formula_sum            'C42 H50 N6 Ni3 O12'
_chemical_formula_weight         1007.01
_chemical_melting_point          293
_chemical_oxdiff_formula         'C H O N Ni Cl'
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'
Ni Ni -3.0029 0.5091 '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'

_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                   10.6889(7)
_cell_length_b                   14.1596(9)
_cell_length_c                   15.3942(9)
_cell_angle_alpha                82.996(5)
_cell_angle_beta                 87.336(5)
_cell_angle_gamma                68.730(6)
_cell_volume                     2155.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8094
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.1280
_cell_measurement_theta_min      2.8480
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.816
_exptl_absorpt_coefficient_mu    2.114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brown gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18905
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.070
_diffrn_reflns_theta_max         67.070
_diffrn_reflns_theta_min         2.892
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  92.00   0.50    2.13    --   37.97  57.00 -60.00  120
  2  ω     81.00 106.00   0.50    2.13    --   37.97  37.00 -60.00   50
  3  ω    121.00 178.00   0.50    2.13    --  112.45 111.00-180.00  114
  4  ω    109.00 148.00   0.50    2.13    --  112.45 178.00 -60.00   78
  5  ω    106.00 158.00   0.50    2.13    --  112.45 111.00  60.00  104
  6  ω    106.00 163.00   0.50    2.13    --  112.45 100.00 159.00  114
  7  ω     75.00 162.00   0.50    2.13    --  112.45  77.00  60.00  174
  8  ω     98.00 176.00   0.50    2.13    --  112.45  77.00 -60.00  156
  9  ω     80.00 155.00   0.50    2.13    --  112.45  61.00-150.00  150
 10  ω     62.00  98.00   0.50    2.13    --  112.45 178.00 -60.00   72
 11  ω     61.00 106.00   0.50    2.13    --   37.97 178.00  60.00   90
 12  ω     63.00 138.00   0.50    2.13    --  112.45 178.00  90.00  150
 13  ω      1.00  56.00   0.50    2.13    --   37.97  37.00 -60.00  110
 14  ω     29.00  92.00   0.50    2.13    --  112.45 -94.00-180.00  126
 15  ω     44.00 115.00   0.50    2.13    --  112.45-111.00 -90.00  142
 16  ω     55.00 105.00   0.50    2.13    --  112.45-111.00  30.00  100
 17  ω     58.00 111.00   0.50    2.13    --  112.45-100.00  54.00  106
 18  ω     80.00 105.00   0.50    2.13    --  112.45-111.00 150.00   50
 19  ω     30.00  76.00   0.50    2.13    --  112.45-111.00 150.00   92
 20  ω      0.00  87.00   0.50    2.13    --   37.97-100.00  54.00  174
 21  ω     29.00 105.00   0.50    2.13    --  112.45 -94.00 -90.00  152
 22  ω     34.00  86.00   0.50    2.13    --   37.97 -99.00-150.00  104
 23  ω     -1.00  24.00   0.50    0.53    --    0.00-100.00  54.00   50
 24  ω      1.00 116.00   0.50    2.13    --   37.97  77.00 150.00  230
 25  ω    -36.00 -11.00   0.50    0.53    --    0.00 100.00 159.00   50
 26  ω    -58.00  11.00   0.50    2.13    --  -37.97 100.00 159.00  138
 27  ω    -46.00 -21.00   0.50    2.13    --  -98.50 100.00 159.00   50
 28  ω    -77.00 -52.00   0.50    2.13    --  -98.50 100.00 159.00   50
 29  ω   -113.00 -10.00   0.50    2.13    --  -37.97 -57.00  30.00  206
 30  ω   -122.00 -82.00   0.50    2.13    --  -98.50-100.00  54.00   80
 31  ω   -131.00 -96.00   0.50    2.13    --  -98.50 -94.00 150.00   70
 32  ω   -164.00 -61.00   0.50    2.13    --  -98.50 -77.00  90.00  206
 33  ω   -169.00-144.00   0.50    2.13    --  -98.50 -94.00 150.00   50
 34  ω   -173.00 -78.00   0.50    2.13    --  -98.50-111.00   0.00  190
 35  ω    -67.00 -23.00   0.50    2.13    --  -98.50 111.00 -90.00   88
 36  ω    -70.00 -36.00   0.50    2.13    --  -98.50 178.00-120.00   68
 37  ω   -102.00 -47.00   0.50    2.13    --  -98.50 178.00 -90.00  110
 38  ω   -119.00 -94.00   0.50    2.13    --  -98.50 178.00-120.00   50
;
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0569712000
_diffrn_orient_matrix_UB_12      0.0851119000
_diffrn_orient_matrix_UB_13      -0.0256704000
_diffrn_orient_matrix_UB_21      0.0673712000
_diffrn_orient_matrix_UB_22      -0.0222603000
_diffrn_orient_matrix_UB_23      0.0903350000
_diffrn_orient_matrix_UB_31      0.1270278000
_diffrn_orient_matrix_UB_32      -0.0778943000
_diffrn_orient_matrix_UB_33      -0.0366968000
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_type              ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6569
_reflns_number_total             7664
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_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         0.563
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7664
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0683
_refine_ls_restrained_S_all      1.076
_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)+(0.1178P)²+2.2161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2012
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 O6(H6), O00I(H00I)
2.b Ternary CH refined with riding coordinates:
 C9(H9), C01J(H01J)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C01G(H01A,H01B), C01K(H01C,H01D)
2.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C11(H11), C14(H14), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C00T(H00T), C00Z(H00Z), C01E(H01E),
 C01H(H01H), C01I(H01I), C01L(H01L), C01O(H01O), C01Q(H01Q), C010(H010),
 C013(H013), C016(H016), C019(H019)
2.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C01M(H01F,H01G,H01K), C01P(H01M,
 H01N,H01P)
;
_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 0.500000 1.000000 0.500000 0.0398(2) Uani 1 2 d S . P . .
Ni3 Ni 0.39071(7) 0.87561(5) 0.39540(4) 0.0414(2) Uani 1 1 d . . . . .
O1 O 0.4057(3) 1.1017(2) 0.39259(19) 0.0515(7) Uani 1 1 d . . . . .
O2 O 0.3282(4) 1.0105(2) 0.3144(2) 0.0565(8) Uani 1 1 d . . . . .
O3 O 0.3396(3) 0.9469(2) 0.50384(17) 0.0445(6) Uani 1 1 d . . . . .
O4 O 0.5734(3) 0.8813(2) 0.41709(19) 0.0451(7) Uani 1 1 d . . . . .
O5 O 0.4478(3) 0.7246(2) 0.4763(2) 0.0560(8) Uani 1 1 d . . . . .
O6 O 0.2998(5) 0.6723(3) 0.3298(3) 0.0802(11) Uani 1 1 d . . . . .
H6 H 0.344853 0.680848 0.371692 0.096 Uiso 1 1 d R U . . .
N1 N 0.6132(5) 0.6268(3) 0.5700(3) 0.0684(12) Uani 1 1 d . . . . .
N2 N 0.4705(4) 0.7919(3) 0.2952(2) 0.0481(8) Uani 1 1 d . . . . .
N3 N 0.2059(4) 0.8697(3) 0.3901(2) 0.0473(8) Uani 1 1 d . . . . .
C1 C 0.2645(5) 0.9468(3) 0.6506(3) 0.0501(10) Uani 1 1 d . . . . .
H1 H 0.329963 0.970748 0.665526 0.060 Uiso 1 1 calc R U . . .
C2 C 0.1789(5) 0.9288(4) 0.7146(3) 0.0575(12) Uani 1 1 d . . . . .
H2 H 0.189123 0.938428 0.772136 0.069 Uiso 1 1 calc R U . . .
C3 C 0.0773(5) 0.8963(4) 0.6935(3) 0.0618(12) Uani 1 1 d . . . . .
H3 H 0.019173 0.884408 0.736633 0.074 Uiso 1 1 calc R U . . .
C4 C 0.0636(5) 0.8818(4) 0.6088(3) 0.0570(11) Uani 1 1 d . . . . .
H4 H -0.006324 0.862044 0.594620 0.068 Uiso 1 1 calc R U . . .
C5 C 0.1516(4) 0.8959(3) 0.5428(3) 0.0452(9) Uani 1 1 d . . . . .
C6 C 0.2557(4) 0.9301(3) 0.5642(3) 0.0415(9) Uani 1 1 d . . . . .
C7 C 0.1277(5) 0.8776(3) 0.4561(3) 0.0501(10) Uani 1 1 d . . . . .
H7 H 0.045958 0.870854 0.447354 0.060 Uiso 1 1 calc R U . . .
C8 C 0.1581(5) 0.8515(4) 0.3081(3) 0.0587(12) Uani 1 1 d . . . . .
H8A H 0.139228 0.912119 0.266363 0.070 Uiso 1 1 calc R U . . .
H8B H 0.075115 0.838976 0.319151 0.070 Uiso 1 1 calc R U . . .
C9 C 0.2612(5) 0.7606(4) 0.2685(3) 0.0579(12) Uani 1 1 d . . . . .
H9 H 0.216464 0.746253 0.220316 0.069 Uiso 1 1 calc R U . . .
C10 C 0.3834(6) 0.7822(4) 0.2295(3) 0.0600(12) Uani 1 1 d . . . . .
H10A H 0.435020 0.727366 0.195568 0.072 Uiso 1 1 calc R U . . .
H10B H 0.352960 0.844788 0.189854 0.072 Uiso 1 1 calc R U . . .
C11 C 0.5185(5) 0.7112(4) 0.5408(3) 0.0553(11) Uani 1 1 d . . . . .
H11 H 0.502718 0.766921 0.571639 0.066 Uiso 1 1 calc R U . . .
C12 C 0.6940(8) 0.6206(6) 0.6446(5) 0.103(2) Uani 1 1 d . . . . .
H12A H 0.781337 0.618864 0.624928 0.155 Uiso 1 1 calc R U . . .
H12B H 0.702866 0.559720 0.682835 0.155 Uiso 1 1 calc R U . . .
H12C H 0.651684 0.679100 0.675477 0.155 Uiso 1 1 calc R U . . .
C13 C 0.6517(9) 0.5376(5) 0.5228(6) 0.113(3) Uani 1 1 d . . . . .
H13A H 0.592534 0.551422 0.473931 0.169 Uiso 1 1 calc R U . . .
H13B H 0.645606 0.480693 0.561133 0.169 Uiso 1 1 calc R U . . .
H13C H 0.742254 0.521935 0.501998 0.169 Uiso 1 1 calc R U . . .
C14 C 0.5934(5) 0.7323(3) 0.2957(3) 0.0519(11) Uani 1 1 d . . . . .
H14 H 0.617866 0.685476 0.254786 0.062 Uiso 1 1 calc R U . . .
C15 C 0.6987(5) 0.7296(3) 0.3528(3) 0.0529(11) Uani 1 1 d . . . . .
C16 C 0.6867(4) 0.8049(3) 0.4090(3) 0.0447(9) Uani 1 1 d . . . . .
C17 C 0.8015(5) 0.7941(4) 0.4563(3) 0.0563(11) Uani 1 1 d . . . . .
H17 H 0.797177 0.843405 0.492306 0.068 Uiso 1 1 calc R U . . .
C18 C 0.9185(6) 0.7138(4) 0.4509(4) 0.0705(14) Uani 1 1 d . . . . .
H18 H 0.991338 0.708173 0.484601 0.085 Uiso 1 1 calc R U . . .
C19 C 0.9314(6) 0.6395(5) 0.3959(5) 0.0840(18) Uani 1 1 d . . . . .
H19 H 1.011944 0.584889 0.392300 0.101 Uiso 1 1 calc R U . . .
C20 C 0.8227(6) 0.6491(4) 0.3472(4) 0.0697(14) Uani 1 1 d . . . . .
H20 H 0.830977 0.600845 0.309247 0.084 Uiso 1 1 calc R U . . .
C21 C 0.3388(5) 1.0903(3) 0.3339(3) 0.0533(11) Uani 1 1 d . . . . .
H21 H 0.289242 1.149754 0.299379 0.064 Uiso 1 1 calc R U . . .
Ni2 Ni 1.000000 0.500000 0.000000 0.0406(3) Uani 1 2 d S . P . .
Ni1 Ni 0.70410(7) 0.63196(5) -0.02573(5) 0.0455(2) Uani 1 1 d . . . . .
O00B O 0.9433(3) 0.4467(2) -0.1076(2) 0.0532(8) Uani 1 1 d . . . . .
O00E O 0.7241(3) 0.5394(3) -0.1235(2) 0.0618(9) Uani 1 1 d . . . . .
O00I O 0.3832(4) 0.8361(3) -0.0050(3) 0.0771(11) Uani 1 1 d . . . . .
H00I H 0.463852 0.832452 0.005408 0.093 Uiso 1 1 d R U . . .
O007 O 0.8834(3) 0.6477(2) -0.05370(19) 0.0462(7) Uani 1 1 d . . . . .
O008 O 0.8141(3) 0.5156(2) 0.05833(19) 0.0466(7) Uani 1 1 d . . . . .
O009 O 0.6647(3) 0.7394(2) 0.07420(19) 0.0487(7) Uani 1 1 d . . . . .
N00H N 0.5323(4) 0.6150(3) 0.0211(3) 0.0554(10) Uani 1 1 d . . . . .
N00J N 0.7616(4) 0.8261(3) 0.1452(3) 0.0545(9) Uani 1 1 d . . . . .
N00K N 0.6163(4) 0.7585(3) -0.1085(3) 0.0571(10) Uani 1 1 d . . . . .
C00O C 0.7747(5) 0.4860(3) 0.1360(3) 0.0482(10) Uani 1 1 d . . . . .
C00R C 0.7898(5) 0.8289(3) -0.0926(3) 0.0542(11) Uani 1 1 d . . . . .
C00T C 0.7615(5) 0.7439(3) 0.1118(3) 0.0460(9) Uani 1 1 d . . . . .
H00T H 0.839294 0.686100 0.117054 0.055 Uiso 1 1 calc R U . . .
C00U C 0.6360(5) 0.5116(3) 0.1571(3) 0.0553(11) Uani 1 1 d . . . . .
C00V C 0.8957(5) 0.7384(3) -0.0604(3) 0.0482(10) Uani 1 1 d . . . . .
C00Z C 0.5273(5) 0.5687(4) 0.0978(4) 0.0606(13) Uani 1 1 d . . . . .
H00Z H 0.442134 0.572660 0.117549 0.073 Uiso 1 1 calc R U . . .
C01E C 0.8071(7) 0.9230(4) -0.0976(4) 0.0726(16) Uani 1 1 d . . . . .
H01E H 0.738322 0.981716 -0.120397 0.087 Uiso 1 1 calc R U . . .
C01G C 0.4821(5) 0.7782(5) -0.1418(4) 0.0726(15) Uani 1 1 d . . . . .
H01A H 0.487365 0.729042 -0.181857 0.087 Uiso 1 1 calc R U . . .
H01B H 0.448146 0.845768 -0.173969 0.087 Uiso 1 1 calc R U . . .
C01H C 1.0264(6) 0.8433(4) -0.0401(4) 0.0716(15) Uani 1 1 d . . . . .
H01H H 1.105645 0.847682 -0.021794 0.086 Uiso 1 1 calc R U . . .
C01I C 0.8294(7) 0.3902(4) 0.2789(4) 0.0740(15) Uani 1 1 d . . . . .
H01I H 0.894193 0.349425 0.319421 0.089 Uiso 1 1 calc R U . . .
C01J C 0.3867(5) 0.7710(4) -0.0682(4) 0.0695(15) Uani 1 1 d . . . . .
H01J H 0.296965 0.797649 -0.094368 0.083 Uiso 1 1 calc R U . . .
C01K C 0.4061(5) 0.6644(5) -0.0260(5) 0.0776(17) Uani 1 1 d . . . . .
H01C H 0.332564 0.667725 0.014313 0.093 Uiso 1 1 calc R U . . .
H01D H 0.402682 0.623120 -0.071042 0.093 Uiso 1 1 calc R U . . .
C01L C 0.9221(7) 0.9308(4) -0.0698(5) 0.0812(17) Uani 1 1 d . . . . .
H01L H 0.929804 0.994283 -0.071015 0.097 Uiso 1 1 calc R U . . .
C01M C 0.8816(6) 0.8248(5) 0.1877(4) 0.0770(16) Uani 1 1 d . . . . .
H01F H 0.949537 0.757867 0.189351 0.116 Uiso 1 1 calc R U . . .
H01G H 0.859851 0.842088 0.246316 0.116 Uiso 1 1 calc R U . . .
H01K H 0.914436 0.873474 0.155392 0.116 Uiso 1 1 calc R U . . .
C01O C 0.5990(7) 0.4753(5) 0.2393(4) 0.0769(17) Uani 1 1 d . . . . .
H01O H 0.508396 0.492253 0.253125 0.092 Uiso 1 1 calc R U . . .
C01P C 0.6457(6) 0.9194(4) 0.1391(4) 0.0742(16) Uani 1 1 d . . . . .
H01M H 0.580435 0.914054 0.101107 0.111 Uiso 1 1 calc R U . . .
H01N H 0.672261 0.975396 0.115933 0.111 Uiso 1 1 calc R U . . .
H01P H 0.607278 0.930827 0.196257 0.111 Uiso 1 1 calc R U . . .
C01Q C 0.6947(8) 0.4147(5) 0.3003(4) 0.0839(19) Uani 1 1 d . . . . .
H01Q H 0.669003 0.390776 0.354603 0.101 Uiso 1 1 calc R U . . .
C010 C 0.8328(5) 0.4724(4) -0.1421(3) 0.0536(11) Uani 1 1 d . . . . .
H010 H 0.829390 0.437179 -0.188552 0.064 Uiso 1 1 calc R U . . .
C013 C 0.8689(6) 0.4249(4) 0.1994(3) 0.0594(12) Uani 1 1 d . . . . .
H013 H 0.960031 0.407724 0.187146 0.071 Uiso 1 1 calc R U . . .
C016 C 0.6616(5) 0.8309(4) -0.1212(3) 0.0596(13) Uani 1 1 d . . . . .
H016 H 0.606547 0.891285 -0.151974 0.071 Uiso 1 1 calc R U . . .
C019 C 1.0143(5) 0.7481(4) -0.0372(3) 0.0574(11) Uani 1 1 d . . . . .
H019 H 1.087256 0.689698 -0.019225 0.069 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 O1 2.085(3) 2_676 ?
Ni01 O1 2.085(3) . ?
Ni01 O3 2.103(3) 2_676 ?
Ni01 O3 2.103(3) . ?
Ni01 O4 2.132(3) 2_676 ?
Ni01 O4 2.132(3) . ?
Ni3 O2 2.054(3) . ?
Ni3 O3 2.008(3) . ?
Ni3 O4 2.027(3) . ?
Ni3 O5 2.229(3) . ?
Ni3 N2 2.025(3) . ?
Ni3 N3 2.014(4) . ?
O1 C21 1.238(5) . ?
O2 C21 1.248(5) . ?
O3 C6 1.322(5) . ?
O4 C16 1.312(5) . ?
O5 C11 1.230(6) . ?
O6 H6 0.8671 . ?
O6 C9 1.414(6) . ?
N1 C11 1.299(6) . ?
N1 C12 1.443(8) . ?
N1 C13 1.453(9) . ?
N2 C10 1.458(6) . ?
N2 C14 1.278(6) . ?
N3 C7 1.275(6) . ?
N3 C8 1.467(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(7) . ?
C1 C6 1.391(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(6) . ?
C5 C6 1.431(6) . ?
C5 C7 1.441(6) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.531(7) . ?
C9 H9 0.9800 . ?
C9 C10 1.528(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.447(7) . ?
C15 C16 1.420(6) . ?
C15 C20 1.407(7) . ?
C16 C17 1.407(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.359(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.394(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.368(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
Ni2 O00B 2.100(3) 2_765 ?
Ni2 O00B 2.100(3) . ?
Ni2 O007 2.096(3) 2_765 ?
Ni2 O007 2.096(3) . ?
Ni2 O008 2.090(3) . ?
Ni2 O008 2.090(3) 2_765 ?
Ni1 O00E 2.067(3) . ?
Ni1 O007 2.029(3) . ?
Ni1 O008 1.997(3) . ?
Ni1 O009 2.215(3) . ?
Ni1 N00H 2.026(4) . ?
Ni1 N00K 2.012(4) . ?
O00B C010 1.228(6) . ?
O00E C010 1.252(6) . ?
O00I H00I 0.8668 . ?
O00I C01J 1.409(6) . ?
O007 C00V 1.330(5) . ?
O008 C00O 1.320(5) . ?
O009 C00T 1.233(5) . ?
N00H C00Z 1.288(7) . ?
N00H C01K 1.455(7) . ?
N00J C00T 1.328(5) . ?
N00J C01M 1.460(7) . ?
N00J C01P 1.443(7) . ?
N00K C01G 1.464(7) . ?
N00K C016 1.274(7) . ?
C00O C00U 1.425(7) . ?
C00O C013 1.402(7) . ?
C00R C00V 1.419(6) . ?
C00R C01E 1.403(7) . ?
C00R C016 1.448(8) . ?
C00T H00T 0.9300 . ?
C00U C00Z 1.440(8) . ?
C00U C01O 1.401(7) . ?
C00V C019 1.390(7) . ?
C00Z H00Z 0.9300 . ?
C01E H01E 0.9300 . ?
C01E C01L 1.365(9) . ?
C01G H01A 0.9700 . ?
C01G H01B 0.9700 . ?
C01G C01J 1.509(9) . ?
C01H H01H 0.9300 . ?
C01H C01L 1.376(9) . ?
C01H C019 1.396(7) . ?
C01I H01I 0.9300 . ?
C01I C01Q 1.387(9) . ?
C01I C013 1.369(7) . ?
C01J H01J 0.9800 . ?
C01J C01K 1.513(9) . ?
C01K H01C 0.9700 . ?
C01K H01D 0.9700 . ?
C01L H01L 0.9300 . ?
C01M H01F 0.9600 . ?
C01M H01G 0.9600 . ?
C01M H01K 0.9600 . ?
C01O H01O 0.9300 . ?
C01O C01Q 1.387(9) . ?
C01P H01M 0.9600 . ?
C01P H01N 0.9600 . ?
C01P H01P 0.9600 . ?
C01Q H01Q 0.9300 . ?
C010 H010 0.9300 . ?
C013 H013 0.9300 . ?
C016 H016 0.9300 . ?
C019 H019 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni01 O1 180.0 2_676 . ?
O1 Ni01 O3 92.84(12) . 2_676 ?
O1 Ni01 O3 87.16(12) 2_676 2_676 ?
O1 Ni01 O3 87.16(12) . . ?
O1 Ni01 O3 92.84(12) 2_676 . ?
O1 Ni01 O4 90.47(12) . 2_676 ?
O1 Ni01 O4 89.53(12) 2_676 2_676 ?
O1 Ni01 O4 90.47(12) 2_676 . ?
O1 Ni01 O4 89.53(12) . . ?
O3 Ni01 O3 180.0 . 2_676 ?
O3 Ni01 O4 101.38(11) . 2_676 ?
O3 Ni01 O4 78.62(11) 2_676 2_676 ?
O3 Ni01 O4 101.38(11) 2_676 . ?
O3 Ni01 O4 78.62(11) . . ?
O4 Ni01 O4 180.0 2_676 . ?
O2 Ni3 O5 175.03(12) . . ?
O3 Ni3 O2 92.71(12) . . ?
O3 Ni3 O4 83.37(11) . . ?
O3 Ni3 O5 90.41(12) . . ?
O3 Ni3 N2 171.02(15) . . ?
O3 Ni3 N3 90.39(13) . . ?
O4 Ni3 O2 94.02(13) . . ?
O4 Ni3 O5 90.17(12) . . ?
N2 Ni3 O2 92.94(14) . . ?
N2 Ni3 O4 89.28(14) . . ?
N2 Ni3 O5 84.44(14) . . ?
N3 Ni3 O2 89.68(15) . . ?
N3 Ni3 O4 172.87(13) . . ?
N3 Ni3 O5 86.44(14) . . ?
N3 Ni3 N2 96.61(15) . . ?
C21 O1 Ni01 129.4(3) . . ?
C21 O2 Ni3 123.0(3) . . ?
Ni3 O3 Ni01 96.55(12) . . ?
C6 O3 Ni01 136.0(2) . . ?
C6 O3 Ni3 124.3(2) . . ?
Ni3 O4 Ni01 95.08(11) . . ?
C16 O4 Ni01 135.6(3) . . ?
C16 O4 Ni3 123.5(3) . . ?
C11 O5 Ni3 117.3(3) . . ?
C9 O6 H6 109.3 . . ?
C11 N1 C12 121.9(6) . . ?
C11 N1 C13 120.7(5) . . ?
C12 N1 C13 117.0(6) . . ?
C10 N2 Ni3 120.2(3) . . ?
C14 N2 Ni3 121.4(3) . . ?
C14 N2 C10 117.2(4) . . ?
C7 N3 Ni3 123.1(3) . . ?
C7 N3 C8 117.1(4) . . ?
C8 N3 Ni3 119.8(3) . . ?
C2 C1 H1 119.1 . . ?
C2 C1 C6 121.9(4) . . ?
C6 C1 H1 119.1 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.9(5) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 118.8(4) . . ?
C4 C5 C7 116.8(4) . . ?
C6 C5 C7 124.3(4) . . ?
O3 C6 C1 121.1(4) . . ?
O3 C6 C5 121.2(4) . . ?
C1 C6 C5 117.8(4) . . ?
N3 C7 C5 127.4(4) . . ?
N3 C7 H7 116.3 . . ?
C5 C7 H7 116.3 . . ?
N3 C8 H8A 109.2 . . ?
N3 C8 H8B 109.2 . . ?
N3 C8 C9 112.0(4) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
O6 C9 C8 111.1(4) . . ?
O6 C9 H9 106.9 . . ?
O6 C9 C10 111.3(4) . . ?
C8 C9 H9 106.9 . . ?
C10 C9 C8 113.4(4) . . ?
C10 C9 H9 106.9 . . ?
N2 C10 C9 113.3(4) . . ?
N2 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
O5 C11 N1 126.5(5) . . ?
O5 C11 H11 116.8 . . ?
N1 C11 H11 116.8 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 H14 116.4 . . ?
N2 C14 C15 127.2(4) . . ?
C15 C14 H14 116.4 . . ?
C16 C15 C14 124.5(4) . . ?
C20 C15 C14 116.4(4) . . ?
C20 C15 C16 119.1(5) . . ?
O4 C16 C15 121.7(4) . . ?
O4 C16 C17 121.1(4) . . ?
C17 C16 C15 117.3(4) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.9(5) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.3(5) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.9 . . ?
C20 C19 C18 118.3(5) . . ?
C20 C19 H19 120.9 . . ?
C15 C20 H20 118.9 . . ?
C19 C20 C15 122.1(5) . . ?
C19 C20 H20 118.9 . . ?
O1 C21 O2 129.3(4) . . ?
O1 C21 H21 115.4 . . ?
O2 C21 H21 115.4 . . ?
O00B Ni2 O00B 180.0 2_765 . ?
O007 Ni2 O00B 87.38(12) 2_765 2_765 ?
O007 Ni2 O00B 92.62(12) 2_765 . ?
O007 Ni2 O00B 87.38(12) . . ?
O007 Ni2 O00B 92.62(12) . 2_765 ?
O007 Ni2 O007 180.0 2_765 . ?
O008 Ni2 O00B 90.61(12) . 2_765 ?
O008 Ni2 O00B 90.62(12) 2_765 . ?
O008 Ni2 O00B 89.38(12) . . ?
O008 Ni2 O00B 89.39(12) 2_765 2_765 ?
O008 Ni2 O007 79.22(11) 2_765 2_765 ?
O008 Ni2 O007 79.22(11) . . ?
O008 Ni2 O007 100.78(11) 2_765 . ?
O008 Ni2 O007 100.78(11) . 2_765 ?
O008 Ni2 O008 180.0 2_765 . ?
O00E Ni1 O009 174.88(12) . . ?
O007 Ni1 O00E 93.27(13) . . ?
O007 Ni1 O009 89.98(12) . . ?
O008 Ni1 O00E 92.73(13) . . ?
O008 Ni1 O007 83.04(12) . . ?
O008 Ni1 O009 91.58(12) . . ?
O008 Ni1 N00H 91.27(15) . . ?
O008 Ni1 N00K 170.80(16) . . ?
N00H Ni1 O00E 93.32(15) . . ?
N00H Ni1 O007 171.49(15) . . ?
N00H Ni1 O009 83.83(13) . . ?
N00K Ni1 O00E 91.64(15) . . ?
N00K Ni1 O007 88.63(15) . . ?
N00K Ni1 O009 84.49(14) . . ?
N00K Ni1 N00H 96.56(18) . . ?
C010 O00B Ni2 129.6(3) . . ?
C010 O00E Ni1 123.6(3) . . ?
C01J O00I H00I 109.9 . . ?
Ni1 O007 Ni2 95.31(12) . . ?
C00V O007 Ni2 135.0(3) . . ?
C00V O007 Ni1 121.4(3) . . ?
Ni1 O008 Ni2 96.49(12) . . ?
C00O O008 Ni2 134.8(3) . . ?
C00O O008 Ni1 126.0(3) . . ?
C00T O009 Ni1 118.3(3) . . ?
C00Z N00H Ni1 121.2(4) . . ?
C00Z N00H C01K 117.0(5) . . ?
C01K N00H Ni1 121.4(4) . . ?
C00T N00J C01M 120.4(4) . . ?
C00T N00J C01P 121.6(4) . . ?
C01P N00J C01M 118.0(4) . . ?
C01G N00K Ni1 118.9(4) . . ?
C016 N00K Ni1 122.4(3) . . ?
C016 N00K C01G 117.5(5) . . ?
O008 C00O C00U 121.3(4) . . ?
O008 C00O C013 120.7(4) . . ?
C013 C00O C00U 117.9(4) . . ?
C00V C00R C016 123.7(4) . . ?
C01E C00R C00V 119.5(5) . . ?
C01E C00R C016 116.7(5) . . ?
O009 C00T N00J 124.2(4) . . ?
O009 C00T H00T 117.9 . . ?
N00J C00T H00T 117.9 . . ?
C00O C00U C00Z 124.8(4) . . ?
C01O C00U C00O 119.3(5) . . ?
C01O C00U C00Z 115.8(5) . . ?
O007 C00V C00R 121.6(4) . . ?
O007 C00V C019 121.1(4) . . ?
C019 C00V C00R 117.3(4) . . ?
N00H C00Z C00U 128.6(5) . . ?
N00H C00Z H00Z 115.7 . . ?
C00U C00Z H00Z 115.7 . . ?
C00R C01E H01E 119.1 . . ?
C01L C01E C00R 121.9(5) . . ?
C01L C01E H01E 119.1 . . ?
N00K C01G H01A 109.4 . . ?
N00K C01G H01B 109.4 . . ?
N00K C01G C01J 111.2(4) . . ?
H01A C01G H01B 108.0 . . ?
C01J C01G H01A 109.4 . . ?
C01J C01G H01B 109.4 . . ?
C01L C01H H01H 119.7 . . ?
C01L C01H C019 120.5(6) . . ?
C019 C01H H01H 119.7 . . ?
C01Q C01I H01I 119.3 . . ?
C013 C01I H01I 119.3 . . ?
C013 C01I C01Q 121.4(6) . . ?
O00I C01J C01G 111.4(5) . . ?
O00I C01J H01J 105.9 . . ?
O00I C01J C01K 111.3(5) . . ?
C01G C01J H01J 105.9 . . ?
C01G C01J C01K 115.8(5) . . ?
C01K C01J H01J 105.9 . . ?
N00H C01K C01J 113.4(5) . . ?
N00H C01K H01C 108.9 . . ?
N00H C01K H01D 108.9 . . ?
C01J C01K H01C 108.9 . . ?
C01J C01K H01D 108.9 . . ?
H01C C01K H01D 107.7 . . ?
C01E C01L C01H 119.0(5) . . ?
C01E C01L H01L 120.5 . . ?
C01H C01L H01L 120.5 . . ?
N00J C01M H01F 109.5 . . ?
N00J C01M H01G 109.5 . . ?
N00J C01M H01K 109.5 . . ?
H01F C01M H01G 109.5 . . ?
H01F C01M H01K 109.5 . . ?
H01G C01M H01K 109.5 . . ?
C00U C01O H01O 119.3 . . ?
C01Q C01O C00U 121.3(6) . . ?
C01Q C01O H01O 119.3 . . ?
N00J C01P H01M 109.5 . . ?
N00J C01P H01N 109.5 . . ?
N00J C01P H01P 109.5 . . ?
H01M C01P H01N 109.5 . . ?
H01M C01P H01P 109.5 . . ?
H01N C01P H01P 109.5 . . ?
C01I C01Q H01Q 120.6 . . ?
C01O C01Q C01I 118.8(6) . . ?
C01O C01Q H01Q 120.6 . . ?
O00B C010 O00E 129.1(4) . . ?
O00B C010 H010 115.5 . . ?
O00E C010 H010 115.5 . . ?
C00O C013 H013 119.4 . . ?
C01I C013 C00O 121.3(5) . . ?
C01I C013 H013 119.4 . . ?
N00K C016 C00R 126.8(4) . . ?
N00K C016 H016 116.6 . . ?
C00R C016 H016 116.6 . . ?
C00V C019 C01H 121.6(5) . . ?
C00V C019 H019 119.2 . . ?
C01H C019 H019 119.2 . . ?

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
Ni01 O1 C21 O2 -13.6(8) . . . . ?
Ni01 O3 C6 C1 -1.2(6) . . . . ?
Ni01 O3 C6 C5 177.7(3) . . . . ?
Ni01 O4 C16 C15 171.8(3) . . . . ?
Ni01 O4 C16 C17 -7.9(6) . . . . ?
Ni3 O2 C21 O1 14.3(8) . . . . ?
Ni3 O3 C6 C1 153.4(3) . . . . ?
Ni3 O3 C6 C5 -27.7(5) . . . . ?
Ni3 O4 C16 C15 25.9(5) . . . . ?
Ni3 O4 C16 C17 -153.8(3) . . . . ?
Ni3 O5 C11 N1 -143.6(4) . . . . ?
Ni3 N2 C10 C9 -44.8(5) . . . . ?
Ni3 N2 C14 C15 -13.9(7) . . . . ?
Ni3 N3 C7 C5 2.7(7) . . . . ?
Ni3 N3 C8 C9 48.9(5) . . . . ?
O4 C16 C17 C18 177.8(5) . . . . ?
O6 C9 C10 N2 -56.1(5) . . . . ?
N2 C14 C15 C16 -10.7(8) . . . . ?
N2 C14 C15 C20 172.9(5) . . . . ?
N3 C8 C9 O6 54.2(6) . . . . ?
N3 C8 C9 C10 -72.0(6) . . . . ?
C1 C2 C3 C4 0.3(8) . . . . ?
C2 C1 C6 O3 -179.4(4) . . . . ?
C2 C1 C6 C5 1.7(6) . . . . ?
C2 C3 C4 C5 2.0(8) . . . . ?
C3 C4 C5 C6 -2.4(7) . . . . ?
C3 C4 C5 C7 179.5(5) . . . . ?
C4 C5 C6 O3 -178.4(4) . . . . ?
C4 C5 C6 C1 0.6(6) . . . . ?
C4 C5 C7 N3 -167.8(5) . . . . ?
C6 C1 C2 C3 -2.2(7) . . . . ?
C6 C5 C7 N3 14.3(7) . . . . ?
C7 N3 C8 C9 -128.8(5) . . . . ?
C7 C5 C6 O3 -0.5(6) . . . . ?
C7 C5 C6 C1 178.5(4) . . . . ?
C8 N3 C7 C5 -179.6(4) . . . . ?
C8 C9 C10 N2 70.0(5) . . . . ?
C10 N2 C14 C15 178.3(4) . . . . ?
C12 N1 C11 O5 177.4(6) . . . . ?
C13 N1 C11 O5 4.4(9) . . . . ?
C14 N2 C10 C9 123.2(5) . . . . ?
C14 C15 C16 O4 4.1(7) . . . . ?
C14 C15 C16 C17 -176.2(4) . . . . ?
C14 C15 C20 C19 178.1(6) . . . . ?
C15 C16 C17 C18 -1.9(7) . . . . ?
C16 C15 C20 C19 1.6(9) . . . . ?
C16 C17 C18 C19 2.0(9) . . . . ?
C17 C18 C19 C20 -0.3(10) . . . . ?
C18 C19 C20 C15 -1.5(10) . . . . ?
C20 C15 C16 O4 -179.6(4) . . . . ?
C20 C15 C16 C17 0.1(7) . . . . ?
Ni2 O00B C010 O00E 1.8(8) . . . . ?
Ni2 O007 C00V C00R -172.5(3) . . . . ?
Ni2 O007 C00V C019 8.3(6) . . . . ?
Ni2 O008 C00O C00U 178.3(3) . . . . ?
Ni2 O008 C00O C013 -4.0(6) . . . . ?
Ni1 O00E C010 O00B 1.9(8) . . . . ?
Ni1 O007 C00V C00R -32.6(5) . . . . ?
Ni1 O007 C00V C019 148.2(3) . . . . ?
Ni1 O008 C00O C00U 21.4(5) . . . . ?
Ni1 O008 C00O C013 -160.9(3) . . . . ?
Ni1 O009 C00T N00J 152.7(4) . . . . ?
Ni1 N00H C00Z C00U -8.8(6) . . . . ?
Ni1 N00H C01K C01J -38.8(6) . . . . ?
Ni1 N00K C01G C01J 51.2(5) . . . . ?
Ni1 N00K C016 C00R 11.2(7) . . . . ?
O00I C01J C01K N00H -61.9(6) . . . . ?
O007 C00V C019 C01H -177.0(4) . . . . ?
O008 C00O C00U C00Z 1.3(6) . . . . ?
O008 C00O C00U C01O 177.6(4) . . . . ?
O008 C00O C013 C01I -177.3(4) . . . . ?
N00K C01G C01J O00I 54.8(6) . . . . ?
N00K C01G C01J C01K -73.6(6) . . . . ?
C00O C00U C00Z N00H -7.8(7) . . . . ?
C00O C00U C01O C01Q -0.2(8) . . . . ?
C00R C00V C019 C01H 3.8(7) . . . . ?
C00R C01E C01L C01H 3.2(10) . . . . ?
C00U C00O C013 C01I 0.5(7) . . . . ?
C00U C01O C01Q C01I 0.2(9) . . . . ?
C00V C00R C01E C01L -2.0(8) . . . . ?
C00V C00R C016 N00K 12.8(8) . . . . ?
C00Z N00H C01K C01J 134.4(5) . . . . ?
C00Z C00U C01O C01Q 176.4(5) . . . . ?
C01E C00R C00V O007 179.3(4) . . . . ?
C01E C00R C00V C019 -1.5(7) . . . . ?
C01E C00R C016 N00K -167.1(5) . . . . ?
C01G N00K C016 C00R 178.7(5) . . . . ?
C01G C01J C01K N00H 66.6(7) . . . . ?
C01K N00H C00Z C00U 178.1(5) . . . . ?
C01L C01H C019 C00V -2.7(9) . . . . ?
C01M N00J C00T O009 -179.3(5) . . . . ?
C01O C00U C00Z N00H 175.8(5) . . . . ?
C01P N00J C00T O009 -0.7(8) . . . . ?
C01Q C01I C013 C00O -0.5(8) . . . . ?
C013 C00O C00U C00Z -176.4(4) . . . . ?
C013 C00O C00U C01O -0.1(6) . . . . ?
C013 C01I C01Q C01O 0.2(9) . . . . ?
C016 N00K C01G C01J -116.8(5) . . . . ?
C016 C00R C00V O007 -0.6(7) . . . . ?
C016 C00R C00V C019 178.6(4) . . . . ?
C016 C00R C01E C01L 177.9(5) . . . . ?
C019 C01H C01L C01E -0.9(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.860
_oxdiff_exptl_absorpt_empirical_full_min 0.321
_exptl_crystal_recrystallization_method 'From the Melt'
_chemical_properties_physical    Heat-sensitive
