#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:35:02 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/52/7715226.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7715226
loop_
_publ_author_name
'Luff, Martin S.'
'Walther, Luis'
'Finze, Maik'
'Radius, Udo'
_publ_section_title
;
 NHC-ligated nickel(II) cyanoborate complexes and salts.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5391
_journal_page_last               5400
_journal_paper_doi               10.1039/d4dt00231h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C36 H66 N8 Ni2 O2,2(B C4 N4)'
_chemical_formula_sum            'C44 H66 B2 N16 Ni2 O2'
_chemical_formula_weight         990.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.3610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.60270(10)
_cell_length_b                   13.97570(10)
_cell_length_c                   17.11730(10)
_cell_measurement_reflns_used    39465
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      80.0300
_cell_measurement_theta_min      3.6870
_cell_volume                     5571.19(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57956
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         80.337
_diffrn_reflns_theta_min         3.688
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         11812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0362
_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)+(0.0528P)²+1.9242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0990
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10693
_reflns_number_total             11812
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00231h2.cif
_cod_data_source_block           Compound_8d
_cod_depositor_comments
'Adding full bibliography for 7715213--7715230.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715226
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.675
_shelx_estimated_absorpt_t_max   0.784
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.79463(2) 0.47487(2) 0.23144(2) 0.02180(7) Uani 1 1 d . . . . .
Ni02 Ni 0.69554(2) 0.58971(2) 0.24310(2) 0.02134(7) Uani 1 1 d . . . . .
O003 O 0.74590(4) 0.56371(7) 0.17058(6) 0.0257(2) Uani 1 1 d . . . . .
H1A H 0.7599(9) 0.5991(15) 0.1485(13) 0.039 Uiso 1 1 d . U . . .
O004 O 0.73469(4) 0.48209(7) 0.29133(6) 0.0280(2) Uani 1 1 d . . . . .
H1 H 0.7384(9) 0.4780(15) 0.3376(14) 0.042 Uiso 1 1 d . U . . .
N005 N 0.86694(5) 0.41539(8) 0.37721(7) 0.0249(2) Uani 1 1 d . . . . .
N006 N 0.68600(5) 0.78680(8) 0.18591(7) 0.0238(2) Uani 1 1 d . . . . .
N007 N 0.62946(5) 0.65647(9) 0.36460(7) 0.0250(2) Uani 1 1 d . . . . .
N008 N 0.85185(5) 0.29868(8) 0.29459(7) 0.0259(2) Uani 1 1 d . . . . .
N009 N 0.89994(5) 0.48279(9) 0.16089(7) 0.0266(2) Uani 1 1 d . . . . .
N00A N 0.60754(5) 0.70850(8) 0.15118(7) 0.0243(2) Uani 1 1 d . . . . .
N00B N 0.60716(5) 0.51376(9) 0.32440(7) 0.0269(2) Uani 1 1 d . . . . .
N00C N 0.82871(5) 0.42009(8) 0.08341(7) 0.0268(2) Uani 1 1 d . . . . .
N00D N 1.09522(6) -0.01977(9) 0.64045(8) 0.0332(3) Uani 1 1 d . . . . .
N00E N 1.17434(6) 0.15293(10) 0.45961(9) 0.0379(3) Uani 1 1 d . . . . .
N00F N 1.13663(6) 0.28616(10) 0.68406(9) 0.0396(3) Uani 1 1 d . . . . .
N00G N 0.99228(6) 0.19821(11) 0.49506(9) 0.0419(3) Uani 1 1 d . . . . .
C00H C 0.84369(6) 0.46090(10) 0.15595(8) 0.0245(3) Uani 1 1 d . . . . .
N00I N 0.47891(6) 0.63539(13) 0.50194(9) 0.0460(4) Uani 1 1 d . . . . .
C00J C 0.66197(5) 0.69907(10) 0.19090(7) 0.0223(2) Uani 1 1 d . . . . .
C00K C 0.64223(6) 0.58829(10) 0.31404(8) 0.0235(3) Uani 1 1 d . . . . .
N00L N 0.29669(7) 0.55076(12) 0.45478(11) 0.0489(4) Uani 1 1 d . . . . .
C00M C 0.83953(5) 0.39224(10) 0.30330(8) 0.0233(3) Uani 1 1 d . . . . .
C00N C 0.59786(6) 0.80069(11) 0.12238(8) 0.0283(3) Uani 1 1 d . . . . .
H00N H 0.563149 0.824846 0.093141 0.034 Uiso 1 1 calc R U . . .
C00O C 1.09830(6) 0.05202(10) 0.60971(8) 0.0271(3) Uani 1 1 d . . . . .
C00P C 0.65794(6) 0.75011(10) 0.37746(8) 0.0273(3) Uani 1 1 d . . . . .
H00P H 0.688096 0.753415 0.342720 0.033 Uiso 1 1 calc R U . . .
C00Q C 0.74594(6) 0.81300(10) 0.21859(8) 0.0265(3) Uani 1 1 d . . . . .
H00Q H 0.764258 0.757513 0.249886 0.032 Uiso 1 1 calc R U . . .
C00R C 0.64702(6) 0.84937(10) 0.14376(8) 0.0277(3) Uani 1 1 d . . . . .
H00R H 0.653759 0.914454 0.132136 0.033 Uiso 1 1 calc R U . . .
C00S C 1.14371(6) 0.15237(10) 0.50526(9) 0.0305(3) Uani 1 1 d . . . . .
C00T C 0.89603(6) 0.33669(10) 0.41310(9) 0.0286(3) Uani 1 1 d . . . . .
H00T H 0.918306 0.334750 0.464561 0.034 Uiso 1 1 calc R U . . .
C00U C 0.88687(6) 0.26373(10) 0.36159(9) 0.0288(3) Uani 1 1 d . . . . .
H00U H 0.901492 0.200522 0.369443 0.035 Uiso 1 1 calc R U . . .
C00V C 1.12180(6) 0.23125(11) 0.63571(9) 0.0309(3) Uani 1 1 d . . . . .
C00W C 0.57303(6) 0.53619(11) 0.38036(9) 0.0312(3) Uani 1 1 d . . . . .
H00W H 0.544993 0.496130 0.397637 0.037 Uiso 1 1 calc R U . . .
C00X C 0.86373(6) 0.50884(10) 0.41610(8) 0.0277(3) Uani 1 1 d . . . . .
H00X H 0.845290 0.555557 0.375517 0.033 Uiso 1 1 calc R U . . .
C00Y C 1.03788(6) 0.18064(11) 0.52503(9) 0.0310(3) Uani 1 1 d . . . . .
C00Z C 0.56527(6) 0.63056(11) 0.13804(8) 0.0297(3) Uani 1 1 d . . . . .
H00Z H 0.582786 0.572319 0.166129 0.036 Uiso 1 1 calc R U . . .
C010 C 0.58708(6) 0.62515(11) 0.40554(8) 0.0298(3) Uani 1 1 d . . . . .
H010 H 0.570965 0.660090 0.444188 0.036 Uiso 1 1 calc R U . . .
C011 C 0.93535(6) 0.53061(11) 0.22860(9) 0.0309(3) Uani 1 1 d . . . . .
H011 H 0.910041 0.545579 0.268510 0.037 Uiso 1 1 calc R U . . .
C012 C 0.82818(7) 0.23943(10) 0.22618(9) 0.0322(3) Uani 1 1 d . . . . .
H012 H 0.805686 0.282125 0.185628 0.039 Uiso 1 1 calc R U . . .
C013 C 0.91989(6) 0.45595(11) 0.09251(9) 0.0316(3) Uani 1 1 d . . . . .
H013 H 0.957825 0.464055 0.081704 0.038 Uiso 1 1 calc R U . . .
C014 C 0.77007(6) 0.38866(11) 0.04843(9) 0.0308(3) Uani 1 1 d . . . . .
H014 H 0.746252 0.386874 0.091674 0.037 Uiso 1 1 calc R U . . .
C015 C 0.87560(7) 0.41630(11) 0.04430(9) 0.0321(3) Uani 1 1 d . . . . .
H015 H 0.876285 0.390538 -0.006902 0.038 Uiso 1 1 calc R U . . .
C016 C 0.60582(6) 0.42006(11) 0.28398(9) 0.0312(3) Uani 1 1 d . . . . .
H016 H 0.630676 0.424349 0.242041 0.037 Uiso 1 1 calc R U . . .
C017 C 0.77956(6) 0.83320(12) 0.15170(9) 0.0329(3) Uani 1 1 d . . . . .
H01A H 0.776858 0.777930 0.116046 0.049 Uiso 1 1 calc R U . . .
H01B H 0.819916 0.844943 0.173823 0.049 Uiso 1 1 calc R U . . .
H01C H 0.763548 0.889717 0.122152 0.049 Uiso 1 1 calc R U . . .
C018 C 0.43794(6) 0.64164(12) 0.45639(9) 0.0327(3) Uani 1 1 d . . . . .
N019 N 0.39018(9) 0.57671(15) 0.25142(10) 0.0609(5) Uani 1 1 d . . . . .
C01A C 0.33084(6) 0.59414(12) 0.43027(10) 0.0341(3) Uani 1 1 d . . . . .
C01B C 0.92351(7) 0.54572(12) 0.44978(10) 0.0354(3) Uani 1 1 d . . . . .
H01D H 0.946188 0.552309 0.406940 0.053 Uiso 1 1 calc R U . . .
H01E H 0.942483 0.500401 0.489291 0.053 Uiso 1 1 calc R U . . .
H01F H 0.920297 0.608144 0.474765 0.053 Uiso 1 1 calc R U . . .
C01C C 0.68778(7) 0.75875(13) 0.46275(9) 0.0363(3) Uani 1 1 d . . . . .
H01G H 0.713391 0.703886 0.476070 0.055 Uiso 1 1 calc R U . . .
H01H H 0.658970 0.759924 0.498003 0.055 Uiso 1 1 calc R U . . .
H01I H 0.710245 0.818026 0.469206 0.055 Uiso 1 1 calc R U . . .
C01D C 0.54470(7) 0.39622(13) 0.24397(11) 0.0396(4) Uani 1 1 d . . . . .
H01J H 0.530699 0.446548 0.205809 0.059 Uiso 1 1 calc R U . . .
H01K H 0.519569 0.392028 0.284121 0.059 Uiso 1 1 calc R U . . .
H01L H 0.544678 0.334800 0.216332 0.059 Uiso 1 1 calc R U . . .
C01E C 0.74273(8) 0.45964(13) -0.01373(10) 0.0414(4) Uani 1 1 d . . . . .
H01M H 0.766018 0.464055 -0.056052 0.062 Uiso 1 1 calc R U . . .
H01N H 0.740579 0.522663 0.010721 0.062 Uiso 1 1 calc R U . . .
H01O H 0.703958 0.437978 -0.035934 0.062 Uiso 1 1 calc R U . . .
C01F C 0.74776(7) 0.89912(11) 0.27373(9) 0.0331(3) Uani 1 1 d . . . . .
H01P H 0.728619 0.953618 0.244546 0.050 Uiso 1 1 calc R U . . .
H01Q H 0.787813 0.915762 0.293872 0.050 Uiso 1 1 calc R U . . .
H01R H 0.728035 0.883302 0.318200 0.050 Uiso 1 1 calc R U . . .
C01G C 0.98232(7) 0.46303(14) 0.26723(10) 0.0416(4) Uani 1 1 d . . . . .
H01S H 1.006893 0.445233 0.228589 0.062 Uiso 1 1 calc R U . . .
H01T H 0.964798 0.405362 0.285489 0.062 Uiso 1 1 calc R U . . .
H01U H 1.005492 0.495010 0.312450 0.062 Uiso 1 1 calc R U . . .
C01H C 0.63015(7) 0.34252(12) 0.34249(10) 0.0378(3) Uani 1 1 d . . . . .
H01V H 0.630933 0.281460 0.314531 0.057 Uiso 1 1 calc R U . . .
H01W H 0.605927 0.336326 0.383599 0.057 Uiso 1 1 calc R U . . .
H01X H 0.669249 0.359873 0.366994 0.057 Uiso 1 1 calc R U . . .
C01I C 0.95881(7) 0.62476(13) 0.20240(10) 0.0392(4) Uani 1 1 d . . . . .
H01Y H 0.985706 0.611779 0.165696 0.059 Uiso 1 1 calc R U . . .
H01Z H 0.978788 0.659007 0.248793 0.059 Uiso 1 1 calc R U . . .
H017 H 0.927018 0.664065 0.175839 0.059 Uiso 1 1 calc R U . . .
C01J C 0.61517(7) 0.83026(11) 0.35267(10) 0.0359(3) Uani 1 1 d . . . . .
H018 H 0.598735 0.822770 0.296633 0.054 Uiso 1 1 calc R U . . .
H019 H 0.634810 0.892125 0.360629 0.054 Uiso 1 1 calc R U . . .
H020 H 0.584408 0.827527 0.384775 0.054 Uiso 1 1 calc R U . . .
C01K C 0.77089(8) 0.28843(12) 0.01390(10) 0.0393(4) Uani 1 1 d . . . . .
H021 H 0.731430 0.267276 -0.004825 0.059 Uiso 1 1 calc R U . . .
H022 H 0.789392 0.244371 0.054785 0.059 Uiso 1 1 calc R U . . .
H023 H 0.792370 0.289107 -0.030514 0.059 Uiso 1 1 calc R U . . .
C01L C 0.82652(8) 0.50121(13) 0.48083(10) 0.0396(4) Uani 1 1 d . . . . .
H024 H 0.820998 0.565025 0.502093 0.059 Uiso 1 1 calc R U . . .
H025 H 0.845533 0.459830 0.523399 0.059 Uiso 1 1 calc R U . . .
H026 H 0.789137 0.473872 0.458576 0.059 Uiso 1 1 calc R U . . .
C01M C 0.38665(7) 0.60845(14) 0.31171(10) 0.0417(4) Uani 1 1 d . . . . .
C01N C 0.78723(9) 0.16527(13) 0.25049(12) 0.0485(4) Uani 1 1 d . . . . .
H027 H 0.770055 0.128372 0.203923 0.073 Uiso 1 1 calc R U . . .
H028 H 0.756856 0.197586 0.273246 0.073 Uiso 1 1 calc R U . . .
H029 H 0.808374 0.122070 0.289954 0.073 Uiso 1 1 calc R U . . .
C01O C 0.36374(8) 0.76259(14) 0.38838(12) 0.0471(4) Uani 1 1 d . . . . .
N01P N 0.35415(10) 0.84267(15) 0.38494(14) 0.0743(6) Uani 1 1 d . . . . .
C01Q C 0.87685(9) 0.19525(14) 0.18964(11) 0.0475(4) Uani 1 1 d . . . . .
H02A H 0.860756 0.158281 0.142587 0.071 Uiso 1 1 calc R U . . .
H02B H 0.899577 0.152920 0.228313 0.071 Uiso 1 1 calc R U . . .
H02C H 0.901498 0.246159 0.174534 0.071 Uiso 1 1 calc R U . . .
B01R B 1.10087(7) 0.15414(12) 0.56827(10) 0.0278(3) Uani 1 1 d . . . . .
C01S C 0.51227(7) 0.65772(15) 0.17356(13) 0.0477(4) Uani 1 1 d . . . . .
H02D H 0.493988 0.713971 0.146012 0.072 Uiso 1 1 calc R U . . .
H02E H 0.523649 0.672474 0.229894 0.072 Uiso 1 1 calc R U . . .
H02F H 0.485113 0.604151 0.167584 0.072 Uiso 1 1 calc R U . . .
C01T C 0.55113(10) 0.60787(16) 0.05055(11) 0.0548(5) Uani 1 1 d . . . . .
H02G H 0.534554 0.664557 0.021793 0.082 Uiso 1 1 calc R U . . .
H02H H 0.523407 0.555163 0.042385 0.082 Uiso 1 1 calc R U . . .
H02I H 0.586258 0.589194 0.030852 0.082 Uiso 1 1 calc R U . . .
B01U B 0.37961(7) 0.65180(13) 0.39576(10) 0.0322(3) Uani 1 1 d . . . . .
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'
B B 0.0090 0.0039 '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'
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
O004 Ni01 C00H 169.25(6) . . ?
O004 Ni01 C00M 94.02(5) . . ?
C00H Ni01 C00M 92.37(6) . . ?
O004 Ni01 O003 79.66(4) . . ?
C00H Ni01 O003 94.42(5) . . ?
C00M Ni01 O003 172.76(5) . . ?
O004 Ni01 Ni02 40.37(3) . . ?
C00H Ni01 Ni02 134.89(4) . . ?
C00M Ni01 Ni02 132.52(4) . . ?
O003 Ni01 Ni02 40.53(3) . . ?
C00J Ni02 O004 175.14(5) . . ?
C00J Ni02 C00K 92.34(6) . . ?
O004 Ni02 C00K 92.32(5) . . ?
C00J Ni02 O003 96.07(5) . . ?
O004 Ni02 O003 79.52(4) . . ?
C00K Ni02 O003 168.14(5) . . ?
C00J Ni02 Ni01 134.99(4) . . ?
O004 Ni02 Ni01 40.26(3) . . ?
C00K Ni02 Ni01 132.50(4) . . ?
O003 Ni02 Ni01 40.49(3) . . ?
Ni01 O003 Ni02 98.98(5) . . ?
Ni01 O003 H1A 116.3(17) . . ?
Ni02 O003 H1A 126.4(16) . . ?
Ni01 O004 Ni02 99.38(5) . . ?
Ni01 O004 H1 125.2(16) . . ?
Ni02 O004 H1 117.8(16) . . ?
C00M N005 C00T 110.43(12) . . ?
C00M N005 C00X 125.34(11) . . ?
C00T N005 C00X 124.14(12) . . ?
C00J N006 C00R 110.73(11) . . ?
C00J N006 C00Q 125.61(11) . . ?
C00R N006 C00Q 123.65(12) . . ?
C00K N007 C010 110.85(12) . . ?
C00K N007 C00P 125.30(11) . . ?
C010 N007 C00P 123.81(12) . . ?
C00M N008 C00U 111.01(12) . . ?
C00M N008 C012 124.90(12) . . ?
C00U N008 C012 123.95(12) . . ?
C00H N009 C013 110.61(12) . . ?
C00H N009 C011 125.25(12) . . ?
C013 N009 C011 124.12(12) . . ?
C00J N00A C00N 110.85(12) . . ?
C00J N00A C00Z 124.61(12) . . ?
C00N N00A C00Z 124.51(12) . . ?
C00K N00B C00W 110.60(12) . . ?
C00K N00B C016 125.76(12) . . ?
C00W N00B C016 123.62(12) . . ?
C00H N00C C015 110.37(12) . . ?
C00H N00C C014 125.46(12) . . ?
C015 N00C C014 124.09(12) . . ?
N009 C00H N00C 105.00(11) . . ?
N009 C00H Ni01 129.94(11) . . ?
N00C C00H Ni01 124.99(10) . . ?
N00A C00J N006 104.56(11) . . ?
N00A C00J Ni02 127.44(10) . . ?
N006 C00J Ni02 127.98(10) . . ?
N007 C00K N00B 104.61(11) . . ?
N007 C00K Ni02 130.21(10) . . ?
N00B C00K Ni02 125.18(10) . . ?
N008 C00M N005 104.69(11) . . ?
N008 C00M Ni01 128.98(10) . . ?
N005 C00M Ni01 126.33(10) . . ?
C00R C00N N00A 106.80(12) . . ?
C00R C00N H00N 126.6 . . ?
N00A C00N H00N 126.6 . . ?
N00D C00O B01R 177.92(15) . . ?
N007 C00P C01C 110.10(12) . . ?
N007 C00P C01J 110.29(12) . . ?
C01C C00P C01J 113.10(13) . . ?
N007 C00P H00P 107.7 . . ?
C01C C00P H00P 107.7 . . ?
C01J C00P H00P 107.7 . . ?
N006 C00Q C017 110.18(11) . . ?
N006 C00Q C01F 110.97(12) . . ?
C017 C00Q C01F 110.70(12) . . ?
N006 C00Q H00Q 108.3 . . ?
C017 C00Q H00Q 108.3 . . ?
C01F C00Q H00Q 108.3 . . ?
C00N C00R N006 107.06(13) . . ?
C00N C00R H00R 126.5 . . ?
N006 C00R H00R 126.5 . . ?
N00E C00S B01R 178.69(16) . . ?
C00U C00T N005 107.24(12) . . ?
C00U C00T H00T 126.4 . . ?
N005 C00T H00T 126.4 . . ?
C00T C00U N008 106.62(12) . . ?
C00T C00U H00U 126.7 . . ?
N008 C00U H00U 126.7 . . ?
N00F C00V B01R 179.75(19) . . ?
C010 C00W N00B 106.94(12) . . ?
C010 C00W H00W 126.5 . . ?
N00B C00W H00W 126.5 . . ?
N005 C00X C01B 110.98(12) . . ?
N005 C00X C01L 110.14(12) . . ?
C01B C00X C01L 110.84(13) . . ?
N005 C00X H00X 108.3 . . ?
C01B C00X H00X 108.3 . . ?
C01L C00X H00X 108.3 . . ?
N00G C00Y B01R 178.52(16) . . ?
N00A C00Z C01T 109.99(13) . . ?
N00A C00Z C01S 109.57(13) . . ?
C01T C00Z C01S 112.53(15) . . ?
N00A C00Z H00Z 108.2 . . ?
C01T C00Z H00Z 108.2 . . ?
C01S C00Z H00Z 108.2 . . ?
C00W C010 N007 107.00(13) . . ?
C00W C010 H010 126.5 . . ?
N007 C010 H010 126.5 . . ?
N009 C011 C01I 110.29(12) . . ?
N009 C011 C01G 109.85(13) . . ?
C01I C011 C01G 112.94(13) . . ?
N009 C011 H011 107.9 . . ?
C01I C011 H011 107.9 . . ?
C01G C011 H011 107.9 . . ?
N008 C012 C01N 110.03(13) . . ?
N008 C012 C01Q 109.94(13) . . ?
C01N C012 C01Q 113.02(15) . . ?
N008 C012 H012 107.9 . . ?
C01N C012 H012 107.9 . . ?
C01Q C012 H012 107.9 . . ?
C015 C013 N009 107.11(13) . . ?
C015 C013 H013 126.4 . . ?
N009 C013 H013 126.4 . . ?
N00C C014 C01E 110.59(12) . . ?
N00C C014 C01K 111.08(13) . . ?
C01E C014 C01K 111.08(13) . . ?
N00C C014 H014 108.0 . . ?
C01E C014 H014 108.0 . . ?
C01K C014 H014 108.0 . . ?
C013 C015 N00C 106.91(13) . . ?
C013 C015 H015 126.5 . . ?
N00C C015 H015 126.5 . . ?
N00B C016 C01H 110.20(13) . . ?
N00B C016 C01D 110.43(13) . . ?
C01H C016 C01D 111.51(13) . . ?
N00B C016 H016 108.2 . . ?
C01H C016 H016 108.2 . . ?
C01D C016 H016 108.2 . . ?
C00Q C017 H01A 109.5 . . ?
C00Q C017 H01B 109.5 . . ?
H01A C017 H01B 109.5 . . ?
C00Q C017 H01C 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
N00I C018 B01U 177.69(17) . . ?
N00L C01A B01U 178.24(18) . . ?
C00X C01B H01D 109.5 . . ?
C00X C01B H01E 109.5 . . ?
H01D C01B H01E 109.5 . . ?
C00X C01B H01F 109.5 . . ?
H01D C01B H01F 109.5 . . ?
H01E C01B H01F 109.5 . . ?
C00P C01C H01G 109.5 . . ?
C00P C01C H01H 109.5 . . ?
H01G C01C H01H 109.5 . . ?
C00P C01C H01I 109.5 . . ?
H01G C01C H01I 109.5 . . ?
H01H C01C H01I 109.5 . . ?
C016 C01D H01J 109.5 . . ?
C016 C01D H01K 109.5 . . ?
H01J C01D H01K 109.5 . . ?
C016 C01D H01L 109.5 . . ?
H01J C01D H01L 109.5 . . ?
H01K C01D H01L 109.5 . . ?
C014 C01E H01M 109.5 . . ?
C014 C01E H01N 109.5 . . ?
H01M C01E H01N 109.5 . . ?
C014 C01E H01O 109.5 . . ?
H01M C01E H01O 109.5 . . ?
H01N C01E H01O 109.5 . . ?
C00Q C01F H01P 109.5 . . ?
C00Q C01F H01Q 109.5 . . ?
H01P C01F H01Q 109.5 . . ?
C00Q C01F H01R 109.5 . . ?
H01P C01F H01R 109.5 . . ?
H01Q C01F H01R 109.5 . . ?
C011 C01G H01S 109.5 . . ?
C011 C01G H01T 109.5 . . ?
H01S C01G H01T 109.5 . . ?
C011 C01G H01U 109.5 . . ?
H01S C01G H01U 109.5 . . ?
H01T C01G H01U 109.5 . . ?
C016 C01H H01V 109.5 . . ?
C016 C01H H01W 109.5 . . ?
H01V C01H H01W 109.5 . . ?
C016 C01H H01X 109.5 . . ?
H01V C01H H01X 109.5 . . ?
H01W C01H H01X 109.5 . . ?
C011 C01I H01Y 109.5 . . ?
C011 C01I H01Z 109.5 . . ?
H01Y C01I H01Z 109.5 . . ?
C011 C01I H017 109.5 . . ?
H01Y C01I H017 109.5 . . ?
H01Z C01I H017 109.5 . . ?
C00P C01J H018 109.5 . . ?
C00P C01J H019 109.5 . . ?
H018 C01J H019 109.5 . . ?
C00P C01J H020 109.5 . . ?
H018 C01J H020 109.5 . . ?
H019 C01J H020 109.5 . . ?
C014 C01K H021 109.5 . . ?
C014 C01K H022 109.5 . . ?
H021 C01K H022 109.5 . . ?
C014 C01K H023 109.5 . . ?
H021 C01K H023 109.5 . . ?
H022 C01K H023 109.5 . . ?
C00X C01L H024 109.5 . . ?
C00X C01L H025 109.5 . . ?
H024 C01L H025 109.5 . . ?
C00X C01L H026 109.5 . . ?
H024 C01L H026 109.5 . . ?
H025 C01L H026 109.5 . . ?
N019 C01M B01U 178.17(19) . . ?
C012 C01N H027 109.5 . . ?
C012 C01N H028 109.5 . . ?
H027 C01N H028 109.5 . . ?
C012 C01N H029 109.5 . . ?
H027 C01N H029 109.5 . . ?
H028 C01N H029 109.5 . . ?
N01P C01O B01U 177.5(3) . . ?
C012 C01Q H02A 109.5 . . ?
C012 C01Q H02B 109.5 . . ?
H02A C01Q H02B 109.5 . . ?
C012 C01Q H02C 109.5 . . ?
H02A C01Q H02C 109.5 . . ?
H02B C01Q H02C 109.5 . . ?
C00Y B01R C00S 109.63(12) . . ?
C00Y B01R C00V 109.54(12) . . ?
C00S B01R C00V 110.11(12) . . ?
C00Y B01R C00O 108.28(12) . . ?
C00S B01R C00O 111.11(12) . . ?
C00V B01R C00O 108.13(12) . . ?
C00Z C01S H02D 109.5 . . ?
C00Z C01S H02E 109.5 . . ?
H02D C01S H02E 109.5 . . ?
C00Z C01S H02F 109.5 . . ?
H02D C01S H02F 109.5 . . ?
H02E C01S H02F 109.5 . . ?
C00Z C01T H02G 109.5 . . ?
C00Z C01T H02H 109.5 . . ?
H02G C01T H02H 109.5 . . ?
C00Z C01T H02I 109.5 . . ?
H02G C01T H02I 109.5 . . ?
H02H C01T H02I 109.5 . . ?
C018 B01U C01O 107.82(14) . . ?
C018 B01U C01M 110.41(13) . . ?
C01O B01U C01M 110.82(14) . . ?
C018 B01U C01A 108.27(13) . . ?
C01O B01U C01A 110.23(13) . . ?
C01M B01U C01A 109.24(14) . . ?
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 O004 1.8799(10) . ?
Ni01 C00H 1.8802(13) . ?
Ni01 C00M 1.8829(13) . ?
Ni01 O003 1.8868(10) . ?
Ni01 Ni02 2.8701(3) . ?
Ni02 C00J 1.8794(13) . ?
Ni02 O004 1.8840(10) . ?
Ni02 C00K 1.8855(13) . ?
Ni02 O003 1.8883(10) . ?
O003 H1A 0.73(2) . ?
O004 H1 0.78(2) . ?
N005 C00M 1.3629(18) . ?
N005 C00T 1.3862(18) . ?
N005 C00X 1.4734(18) . ?
N006 C00J 1.3593(18) . ?
N006 C00R 1.3841(17) . ?
N006 C00Q 1.4802(17) . ?
N007 C00K 1.3538(18) . ?
N007 C010 1.3825(18) . ?
N007 C00P 1.4713(18) . ?
N008 C00M 1.3530(18) . ?
N008 C00U 1.3888(18) . ?
N008 C012 1.4684(19) . ?
N009 C00H 1.3518(18) . ?
N009 C013 1.3825(18) . ?
N009 C011 1.4743(19) . ?
N00A C00J 1.3587(17) . ?
N00A C00N 1.3852(18) . ?
N00A C00Z 1.4694(18) . ?
N00B C00K 1.3599(18) . ?
N00B C00W 1.3842(18) . ?
N00B C016 1.4790(19) . ?
N00C C00H 1.3599(18) . ?
N00C C015 1.3846(18) . ?
N00C C014 1.4824(19) . ?
N00D C00O 1.141(2) . ?
N00E C00S 1.148(2) . ?
N00F C00V 1.141(2) . ?
N00G C00Y 1.141(2) . ?
N00I C018 1.143(2) . ?
N00L C01A 1.142(2) . ?
C00N C00R 1.343(2) . ?
C00N H00N 0.9500 . ?
C00O B01R 1.599(2) . ?
C00P C01C 1.519(2) . ?
C00P C01J 1.521(2) . ?
C00P H00P 1.0000 . ?
C00Q C017 1.522(2) . ?
C00Q C01F 1.526(2) . ?
C00Q H00Q 1.0000 . ?
C00R H00R 0.9500 . ?
C00S B01R 1.594(2) . ?
C00T C00U 1.342(2) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V B01R 1.598(2) . ?
C00W C010 1.340(2) . ?
C00W H00W 0.9500 . ?
C00X C01B 1.525(2) . ?
C00X C01L 1.525(2) . ?
C00X H00X 1.0000 . ?
C00Y B01R 1.593(2) . ?
C00Z C01T 1.514(2) . ?
C00Z C01S 1.525(2) . ?
C00Z H00Z 1.0000 . ?
C010 H010 0.9500 . ?
C011 C01I 1.523(2) . ?
C011 C01G 1.523(2) . ?
C011 H011 1.0000 . ?
C012 C01N 1.521(2) . ?
C012 C01Q 1.525(2) . ?
C012 H012 1.0000 . ?
C013 C015 1.342(2) . ?
C013 H013 0.9500 . ?
C014 C01E 1.520(2) . ?
C014 C01K 1.522(2) . ?
C014 H014 1.0000 . ?
C015 H015 0.9500 . ?
C016 C01H 1.523(2) . ?
C016 C01D 1.530(2) . ?
C016 H016 1.0000 . ?
C017 H01A 0.9800 . ?
C017 H01B 0.9800 . ?
C017 H01C 0.9800 . ?
C018 B01U 1.590(2) . ?
N019 C01M 1.139(2) . ?
C01A B01U 1.595(2) . ?
C01B H01D 0.9800 . ?
C01B H01E 0.9800 . ?
C01B H01F 0.9800 . ?
C01C H01G 0.9800 . ?
C01C H01H 0.9800 . ?
C01C H01I 0.9800 . ?
C01D H01J 0.9800 . ?
C01D H01K 0.9800 . ?
C01D H01L 0.9800 . ?
C01E H01M 0.9800 . ?
C01E H01N 0.9800 . ?
C01E H01O 0.9800 . ?
C01F H01P 0.9800 . ?
C01F H01Q 0.9800 . ?
C01F H01R 0.9800 . ?
C01G H01S 0.9800 . ?
C01G H01T 0.9800 . ?
C01G H01U 0.9800 . ?
C01H H01V 0.9800 . ?
C01H H01W 0.9800 . ?
C01H H01X 0.9800 . ?
C01I H01Y 0.9800 . ?
C01I H01Z 0.9800 . ?
C01I H017 0.9800 . ?
C01J H018 0.9800 . ?
C01J H019 0.9800 . ?
C01J H020 0.9800 . ?
C01K H021 0.9800 . ?
C01K H022 0.9800 . ?
C01K H023 0.9800 . ?
C01L H024 0.9800 . ?
C01L H025 0.9800 . ?
C01L H026 0.9800 . ?
C01M B01U 1.594(2) . ?
C01N H027 0.9800 . ?
C01N H028 0.9800 . ?
C01N H029 0.9800 . ?
C01O N01P 1.141(3) . ?
C01O B01U 1.593(3) . ?
C01Q H02A 0.9800 . ?
C01Q H02B 0.9800 . ?
C01Q H02C 0.9800 . ?
C01S H02D 0.9800 . ?
C01S H02E 0.9800 . ?
C01S H02F 0.9800 . ?
C01T H02G 0.9800 . ?
C01T H02H 0.9800 . ?
C01T H02I 0.9800 . ?
