#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/15/4341537.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_4341537
loop_
_publ_author_name
'Safronov, Alexander V.'
'Shlyakhtina, Natalia I.'
'Everett, Thomas A.'
'VanGordon, Monika R.'
'Sevryugina, Yulia V.'
'Jalisatgi, Satish S.'
'Hawthorne, M. Frederick'
_publ_section_title
;
 Direct Observation of Bis(dicarbollyl)nickel Conformers in Solution by
 Fluorescence Spectroscopy: An Approach to Redox-Controlled
 Metallacarborane Molecular Motors.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10045
_journal_page_last               10053
_journal_paper_doi               10.1021/ic402372c
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C46 H58 B18 Ni'
_chemical_formula_sum            'C46 H58 B18 Ni'
_chemical_formula_weight         864.21
_chemical_melting_point          ?
_chemical_name_systematic
;
 3,3'-commo-bis(6-(3'-(1''-pyrenyl)-1'-pentyl)-1,2-dicarba-
 closo-dodecaboranyl) nickel(IV)   
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.216(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6452(7)
_cell_length_b                   11.2557(4)
_cell_length_c                   19.6863(6)
_cell_measurement_reflns_used    5652
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.00
_cell_measurement_theta_min      4.28
_cell_volume                     4581.3(3)
_computing_cell_refinement       'Bruker SAINT 7.68A'
_computing_data_collection       'Bruker APEX 2010.9.1'
_computing_data_reduction        'Bruker SADABS 2008/1'
_computing_molecular_graphics    'Bruker XP 5.1'
_computing_publication_material  'Bruker XCIF 2008/2'
_computing_structure_refinement  'Bruker SHELXTL 2008/4'
_computing_structure_solution    'Bruker SHELXTL 2008/4'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.5 deg wide ω exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'ImuS micro-focus source with Quazar optics'
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1122
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            60569
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.50
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Bruker SADABS 2008/1
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         8024
_refine_ls_number_restraints     823
_refine_ls_restrained_S_all      1.609
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.0906
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1334P)²+6.3050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2386
_refine_ls_wR_factor_ref         0.2856
_reflns_number_gt                4562
_reflns_number_total             8024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402372c_si_002.cif
_cod_data_source_block           Ni(IV){[B9C2H10](CH2)5C16H9}2_mfh226
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     '-P 2ybc     '
_cod_original_sg_symbol_H-M      'P 1 21/c 1  '
_cod_database_code               4341537
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3980(5) 0.3582(9) 0.3168(5) 0.069(2) Uani 1 1 d D . .
H1C H 0.362(3) 0.303(5) 0.319(4) 0.06(2) Uiso 1 1 d D . .
C2 C 0.4530(4) 0.3062(6) 0.2872(4) 0.0514(18) Uani 1 1 d D . .
H2C H 0.449(3) 0.220(2) 0.274(3) 0.038(17) Uiso 1 1 d D . .
Ni3 Ni 0.38064(8) 0.39158(11) 0.20867(7) 0.0645(5) Uani 1 1 d . . .
B4 B 0.3844(8) 0.5096(12) 0.2919(7) 0.099(4) Uani 1 1 d . . .
H4 H 0.3378 0.5592 0.2829 0.119 Uiso 1 1 calc R . .
B5 B 0.4300(8) 0.4622(11) 0.3802(6) 0.101(5) Uani 1 1 d . . .
H5 H 0.4115 0.4801 0.4266 0.121 Uiso 1 1 calc R . .
B6 B 0.4718(5) 0.3292(9) 0.3779(5) 0.063(3) Uani 1 1 d . . .
B7 B 0.4838(6) 0.4037(8) 0.2404(5) 0.065(3) Uani 1 1 d . . .
H7 H 0.5034 0.3801 0.1954 0.078 Uiso 1 1 calc R . .
B8 B 0.4428(7) 0.5419(9) 0.2442(7) 0.088(4) Uani 1 1 d . . .
H8 H 0.4359 0.6137 0.2032 0.106 Uiso 1 1 calc R . .
B9 B 0.4603(8) 0.5759(10) 0.3337(7) 0.097(4) Uani 1 1 d . . .
H9 H 0.4629 0.6717 0.3497 0.117 Uiso 1 1 calc R . .
B10 B 0.5115(7) 0.4721(10) 0.3872(6) 0.084(4) Uani 1 1 d . . .
H10 H 0.5475 0.4993 0.4384 0.101 Uiso 1 1 calc R . .
B11 B 0.5267(6) 0.3639(9) 0.3287(5) 0.070(3) Uani 1 1 d . . .
H11 H 0.5737 0.3149 0.3409 0.084 Uiso 1 1 calc R . .
B12 B 0.5210(7) 0.5115(10) 0.3030(6) 0.084(4) Uani 1 1 d . . .
H12 H 0.5645 0.5608 0.2984 0.101 Uiso 1 1 calc R . .
C11 C 0.3725(4) 0.2871(7) 0.1206(4) 0.0548(19) Uani 1 1 d D . .
H11C H 0.412(2) 0.236(6) 0.132(4) 0.06(2) Uiso 1 1 d D . .
C12 C 0.3201(4) 0.2535(9) 0.1589(4) 0.068(2) Uani 1 1 d D . .
H12C H 0.325(4) 0.183(5) 0.191(4) 0.09(3) Uiso 1 1 d D . .
B14 B 0.3762(7) 0.4383(10) 0.1042(5) 0.077(3) Uani 1 1 d . . .
H14 H 0.4200 0.4884 0.1009 0.093 Uiso 1 1 calc R . .
B15 B 0.3367(5) 0.3349(11) 0.0374(5) 0.071(3) Uani 1 1 d . . .
H15 H 0.3565 0.3199 -0.0085 0.085 Uiso 1 1 calc R . .
B16 B 0.3033(5) 0.2118(10) 0.0707(5) 0.066(3) Uani 1 1 d . . .
B17 B 0.2799(6) 0.3780(15) 0.1754(7) 0.102(5) Uani 1 1 d . . .
H17 H 0.2588 0.3898 0.2205 0.122 Uiso 1 1 calc R . .
B18 B 0.3135(8) 0.5027(13) 0.1375(7) 0.110(5) Uani 1 1 d . . .
H18 H 0.3144 0.5971 0.1558 0.132 Uiso 1 1 calc R . .
B19 B 0.2976(8) 0.4674(13) 0.0471(7) 0.107(5) Uani 1 1 d . . .
H19 H 0.2898 0.5417 0.0077 0.128 Uiso 1 1 calc R . .
B20 B 0.2534(6) 0.3319(14) 0.0260(6) 0.091(4) Uani 1 1 d . . .
H20 H 0.2163 0.3181 -0.0268 0.110 Uiso 1 1 calc R . .
B21 B 0.2456(6) 0.2736(15) 0.1053(6) 0.092(4) Uani 1 1 d . . .
H21 H 0.2033 0.2171 0.1065 0.111 Uiso 1 1 calc R . .
B22 B 0.2396(7) 0.4283(16) 0.0893(7) 0.112(5) Uani 1 1 d U . .
H22 H 0.1921 0.4756 0.0786 0.135 Uiso 1 1 calc R . .
C3 C 0.4847(4) 0.2230(9) 0.4317(4) 0.072(3) Uani 1 1 d . . .
H3A H 0.4500 0.2218 0.4552 0.086 Uiso 1 1 calc R . .
H3B H 0.4817 0.1479 0.4047 0.086 Uiso 1 1 calc R . .
C4 C 0.5493(4) 0.2264(7) 0.4885(4) 0.061(2) Uani 1 1 d . . .
H4A H 0.5539 0.3038 0.5134 0.073 Uiso 1 1 calc R . .
H4B H 0.5842 0.2207 0.4656 0.073 Uiso 1 1 calc R . .
C5 C 0.5578(4) 0.1272(8) 0.5430(4) 0.065(2) Uani 1 1 d . A .
H5A H 0.5232 0.1339 0.5662 0.078 Uiso 1 1 calc R . .
H5B H 0.5523 0.0501 0.5178 0.078 Uiso 1 1 calc R . .
C6 C 0.6224(4) 0.1270(9) 0.5998(5) 0.074(3) Uani 1 1 d . . .
H6A H 0.6566 0.1082 0.5776 0.089 Uiso 0.689(9) 1 calc PR A 1
H6B H 0.6309 0.2078 0.6204 0.089 Uiso 0.689(9) 1 calc PR A 1
H6C H 0.6254 0.1958 0.6320 0.089 Uiso 0.311(9) 1 calc PR A 2
H6D H 0.6579 0.1327 0.5779 0.089 Uiso 0.311(9) 1 calc PR A 2
C7 C 0.6263(8) 0.0447(16) 0.6558(11) 0.091(6) Uani 0.689(9) 1 d PDU A 1
H7A H 0.6242 -0.0366 0.6361 0.109 Uiso 0.689(9) 1 calc PR A 1
H7B H 0.5879 0.0555 0.6726 0.109 Uiso 0.689(9) 1 calc PR A 1
C8 C 0.6866(6) 0.0539(10) 0.7198(6) 0.065(3) Uani 0.689(9) 1 d PDU A 1
C19 C 0.7373(6) -0.0233(9) 0.7307(6) 0.067(3) Uani 0.689(9) 1 d PDU A 1
C20 C 0.7391(9) -0.1180(13) 0.6813(9) 0.098(6) Uani 0.689(9) 1 d PDU A 1
H20A H 0.7038 -0.1277 0.6394 0.118 Uiso 0.689(9) 1 calc PR A 1
C21 C 0.7893(10) -0.1914(16) 0.6938(9) 0.113(6) Uani 0.689(9) 1 d PDU A 1
H21A H 0.7889 -0.2518 0.6600 0.136 Uiso 0.689(9) 1 calc PR A 1
C22 C 0.8448(9) -0.1832(14) 0.7568(8) 0.119(6) Uani 0.689(9) 1 d PDU A 1
C23 C 0.8974(10) -0.2624(17) 0.7701(11) 0.158(9) Uani 0.689(9) 1 d PDU A 1
H23 H 0.8976 -0.3249 0.7377 0.189 Uiso 0.689(9) 1 calc PR A 1
C24 C 0.9488(11) -0.2478(19) 0.8313(12) 0.171(10) Uani 0.689(9) 1 d PDU A 1
H24 H 0.9849 -0.3000 0.8406 0.205 Uiso 0.689(9) 1 calc PR A 1
C25 C 0.9481(9) -0.1605(17) 0.8773(10) 0.135(7) Uani 0.689(9) 1 d PDU A 1
H25 H 0.9840 -0.1534 0.9189 0.162 Uiso 0.689(9) 1 calc PR A 1
C26 C 0.8979(8) -0.0803(16) 0.8673(8) 0.095(5) Uani 0.689(9) 1 d PDU A 1
C27 C 0.8993(9) 0.0086(16) 0.9161(10) 0.095(5) Uani 0.689(9) 1 d PDU A 1
H27 H 0.9352 0.0152 0.9577 0.114 Uiso 0.689(9) 1 calc PR A 1
C28 C 0.8487(7) 0.0874(13) 0.9045(7) 0.081(4) Uani 0.689(9) 1 d PDU A 1
H28 H 0.8505 0.1491 0.9379 0.097 Uiso 0.689(9) 1 calc PR A 1
C29 C 0.7941(6) 0.0782(10) 0.8437(6) 0.060(3) Uani 0.689(9) 1 d PDU A 1
C30 C 0.7428(8) 0.1543(15) 0.8321(9) 0.074(5) Uani 0.689(9) 1 d PDU A 1
H30 H 0.7435 0.2167 0.8648 0.088 Uiso 0.689(9) 1 calc PR A 1
C31 C 0.6888(8) 0.1402(15) 0.7713(9) 0.074(5) Uani 0.689(9) 1 d PDU A 1
H31 H 0.6526 0.1913 0.7654 0.088 Uiso 0.689(9) 1 calc PR A 1
C32 C 0.7920(4) -0.0135(7) 0.7917(4) 0.063(2) Uani 1 1 d DU A 1
C33 C 0.8444(7) -0.0910(12) 0.8042(7) 0.089(4) Uani 0.689(9) 1 d PDU A 1
C7A C 0.6288(15) -0.010(3) 0.649(2) 0.077(9) Uani 0.311(9) 1 d PDU A 2
H7A1 H 0.6044 -0.0021 0.6843 0.093 Uiso 0.311(9) 1 calc PR A 2
H7A2 H 0.6090 -0.0750 0.6161 0.093 Uiso 0.311(9) 1 calc PR A 2
C8A C 0.6986(12) -0.0408(19) 0.6875(11) 0.071(6) Uani 0.311(9) 1 d PDU A 2
C19A C 0.7286(10) 0.0192(17) 0.7498(10) 0.073(7) Uani 0.311(9) 1 d PDU A 2
C20A C 0.7007(15) 0.117(2) 0.7779(15) 0.067(9) Uani 0.311(9) 1 d PDU A 2
H20B H 0.6585 0.1432 0.7525 0.080 Uiso 0.311(9) 1 calc PR A 2
C21A C 0.7318(14) 0.170(3) 0.8378(16) 0.079(10) Uani 0.311(9) 1 d PDU A 2
H21B H 0.7110 0.2337 0.8541 0.094 Uiso 0.311(9) 1 calc PR A 2
C22A C 0.7959(12) 0.137(2) 0.8795(12) 0.084(7) Uani 0.311(9) 1 d PDU A 2
C23A C 0.8291(15) 0.194(3) 0.9434(13) 0.127(12) Uani 0.311(9) 1 d PDU A 2
H23A H 0.8089 0.2587 0.9598 0.153 Uiso 0.311(9) 1 calc PR A 2
C24A C 0.8902(16) 0.160(3) 0.9826(16) 0.136(13) Uani 0.311(9) 1 d PDU A 2
H24A H 0.9114 0.1997 1.0257 0.163 Uiso 0.311(9) 1 calc PR A 2
C25A C 0.9203(16) 0.070(3) 0.9605(15) 0.128(11) Uani 0.311(9) 1 d PDU A 2
H25A H 0.9626 0.0463 0.9875 0.153 Uiso 0.311(9) 1 calc PR A 2
C26A C 0.8891(14) 0.012(3) 0.8985(15) 0.109(11) Uani 0.311(9) 1 d PDU A 2
C27A C 0.9187(17) -0.081(3) 0.8745(19) 0.134(12) Uani 0.311(9) 1 d PDU A 2
H27A H 0.9614 -0.1024 0.9010 0.161 Uiso 0.311(9) 1 calc PR A 2
C28A C 0.8887(15) -0.142(3) 0.8137(17) 0.126(9) Uani 0.311(9) 1 d PDU A 2
H28A H 0.9103 -0.2070 0.8002 0.151 Uiso 0.311(9) 1 calc PR A 2
C29A C 0.8257(14) -0.110(2) 0.7703(15) 0.126(9) Uani 0.311(9) 1 d PDU A 2
C30A C 0.7947(18) -0.167(3) 0.7079(17) 0.135(13) Uani 0.311(9) 1 d PDU A 2
H30A H 0.8156 -0.2316 0.6926 0.162 Uiso 0.311(9) 1 calc PR A 2
C31A C 0.7317(17) -0.132(3) 0.6657(18) 0.100(10) Uani 0.311(9) 1 d PDU A 2
H31A H 0.7121 -0.1711 0.6220 0.120 Uiso 0.311(9) 1 calc PR A 2
C33A C 0.8254(12) 0.043(2) 0.8552(11) 0.104(8) Uani 0.311(9) 1 d PDU A 2
C13 C 0.3084(5) 0.0789(9) 0.0486(5) 0.085(3) Uani 1 1 d . . .
H13A H 0.3489 0.0693 0.0355 0.102 Uiso 1 1 calc R . .
H13B H 0.3119 0.0278 0.0905 0.102 Uiso 1 1 calc R . .
C14 C 0.2527(5) 0.0343(10) -0.0124(5) 0.093(3) Uani 1 1 d . . .
H14A H 0.2459 0.0903 -0.0528 0.112 Uiso 1 1 calc R . .
H14B H 0.2130 0.0344 0.0026 0.112 Uiso 1 1 calc R . .
C15 C 0.2627(5) -0.0916(10) -0.0384(6) 0.092(3) Uani 1 1 d . . .
H15A H 0.2978 -0.0892 -0.0612 0.111 Uiso 1 1 calc R . .
H15B H 0.2765 -0.1455 0.0031 0.111 Uiso 1 1 calc R . .
C16 C 0.2013(5) -0.1415(11) -0.0916(6) 0.096(4) Uani 1 1 d . . .
H16A H 0.1842 -0.0825 -0.1297 0.115 Uiso 1 1 calc R . .
H16B H 0.1681 -0.1542 -0.0669 0.115 Uiso 1 1 calc R . .
C17 C 0.2133(5) -0.2596(11) -0.1252(6) 0.101(4) Uani 1 1 d D . .
H17A H 0.2434 -0.2453 -0.1536 0.121 Uiso 1 1 calc R . .
H17B H 0.2344 -0.3162 -0.0868 0.121 Uiso 1 1 calc R . .
C18 C 0.1529(5) -0.3143(9) -0.1717(5) 0.088(3) Uani 1 1 d D . .
C34 C 0.1201(4) -0.2651(9) -0.2378(5) 0.071(2) Uani 1 1 d D . .
C35 C 0.1435(5) -0.1675(10) -0.2683(6) 0.082(3) Uani 1 1 d D . .
H35 H 0.1840 -0.1338 -0.2430 0.099 Uiso 1 1 calc R . .
C36 C 0.1112(6) -0.1213(10) -0.3304(6) 0.097(4) Uani 1 1 d D . .
H36 H 0.1287 -0.0554 -0.3486 0.117 Uiso 1 1 calc R . .
C37 C 0.0504(6) -0.1695(11) -0.3706(6) 0.095(3) Uani 1 1 d D . .
C38 C 0.0151(8) -0.1230(16) -0.4369(8) 0.153(7) Uani 1 1 d D . .
H38 H 0.0321 -0.0571 -0.4557 0.183 Uiso 1 1 calc R . .
C39 C -0.0430(10) -0.1705(19) -0.4752(9) 0.169(8) Uani 1 1 d D . .
H39 H -0.0668 -0.1355 -0.5191 0.203 Uiso 1 1 calc R . .
C40 C -0.0668(7) -0.2679(16) -0.4504(7) 0.125(5) Uani 1 1 d D . .
H40 H -0.1070 -0.3009 -0.4773 0.150 Uiso 1 1 calc R . .
C41 C -0.0335(6) -0.3184(14) -0.3872(7) 0.115(4) Uani 1 1 d D . .
C42 C -0.0568(8) -0.4209(16) -0.3632(9) 0.146(6) Uani 1 1 d D . .
H42 H -0.0961 -0.4560 -0.3909 0.175 Uiso 1 1 calc R . .
C43 C -0.0222(7) -0.4716(16) -0.2985(9) 0.144(6) Uani 1 1 d D . .
H43 H -0.0384 -0.5416 -0.2829 0.172 Uiso 1 1 calc R . .
C44 C 0.0365(7) -0.4215(12) -0.2553(7) 0.114(4) Uani 1 1 d D . .
C45 C 0.0709(8) -0.4703(13) -0.1912(7) 0.127(5) Uani 1 1 d D . .
H45 H 0.0564 -0.5419 -0.1754 0.152 Uiso 1 1 calc R . .
C46 C 0.1287(7) -0.4137(11) -0.1478(7) 0.112(4) Uani 1 1 d D . .
H46 H 0.1504 -0.4453 -0.1023 0.134 Uiso 1 1 calc R . .
C47 C 0.0611(5) -0.3165(9) -0.2792(5) 0.083(3) Uani 1 1 d D . .
C48 C 0.0260(5) -0.2673(10) -0.3450(5) 0.085(3) Uani 1 1 d 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'
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_publ_flag
C2 C1 B5 109.7(9) y
C2 C1 B6 62.8(6) y
B5 C1 B6 61.7(7) y
C2 C1 B4 109.6(8) y
B5 C1 B4 62.6(7) y
B6 C1 B4 114.8(9) y
C2 C1 Ni3 67.6(4) y
B5 C1 Ni3 122.4(7) y
B6 C1 Ni3 126.6(6) y
B4 C1 Ni3 65.1(5) y
C2 C1 H1C 117(5) n
B5 C1 H1C 123(5) n
B6 C1 H1C 115(5) n
B4 C1 H1C 123(5) n
Ni3 C1 H1C 104(5) n
C1 C2 B11 112.6(7) y
C1 C2 B7 114.9(7) y
B11 C2 B7 63.0(6) y
C1 C2 B6 62.5(6) y
B11 C2 B6 62.9(6) y
B7 C2 B6 117.1(6) y
C1 C2 Ni3 67.7(4) y
B11 C2 Ni3 125.1(5) y
B7 C2 Ni3 68.1(5) y
B6 C2 Ni3 126.4(6) y
C1 C2 H2C 116(4) n
B11 C2 H2C 119(4) n
B7 C2 H2C 120(4) n
B6 C2 H2C 112(4) n
Ni3 C2 H2C 106(4) n
C11 Ni3 C12 45.0(3) y
C11 Ni3 C2 102.7(3) y
C12 Ni3 C2 103.6(3) y
C11 Ni3 C1 134.6(3) y
C12 Ni3 C1 104.1(4) y
C2 Ni3 C1 44.7(3) y
C11 Ni3 B17 82.7(5) y
C12 Ni3 B17 49.0(5) y
C2 Ni3 B17 133.2(5) y
C1 Ni3 B17 99.4(5) y
C11 Ni3 B4 174.8(4) y
C12 Ni3 B4 135.7(5) y
C2 Ni3 B4 82.3(4) y
C1 Ni3 B4 50.3(5) y
B17 Ni3 B4 95.0(6) y
C11 Ni3 B14 49.4(4) y
C12 Ni3 B14 83.5(4) y
C2 Ni3 B14 130.6(4) y
C1 Ni3 B14 171.6(5) y
B17 Ni3 B14 88.3(5) y
B4 Ni3 B14 126.1(5) y
C11 Ni3 B18 84.8(5) y
C12 Ni3 B18 85.2(6) y
C2 Ni3 B18 171.0(5) y
C1 Ni3 B18 131.8(5) y
B17 Ni3 B18 52.0(6) y
B4 Ni3 B18 90.1(6) y
B14 Ni3 B18 51.5(5) y
C11 Ni3 B7 95.9(4) y
C12 Ni3 B7 130.0(4) y
C2 Ni3 B7 47.3(3) y
C1 Ni3 B7 81.7(4) y
B17 Ni3 B7 178.6(5) y
B4 Ni3 B7 86.3(5) y
B14 Ni3 B7 90.6(5) y
B18 Ni3 B7 127.7(6) y
C11 Ni3 B8 127.8(4) y
C12 Ni3 B8 171.4(4) y
C2 Ni3 B8 82.0(4) y
C1 Ni3 B8 84.5(5) y
B17 Ni3 B8 131.0(6) y
B4 Ni3 B8 50.9(6) y
B14 Ni3 B8 87.9(5) y
B18 Ni3 B8 89.5(6) y
B7 Ni3 B8 49.8(4) y
B9 B4 C1 102.7(9) y
B9 B4 B5 60.6(8) y
C1 B4 B5 56.7(6) y
B9 B4 B8 57.6(8) y
C1 B4 B8 104.5(8) y
B5 B4 B8 106.8(11) y
B9 B4 Ni3 116.5(9) y
C1 B4 Ni3 64.6(5) y
B5 B4 Ni3 116.7(7) y
B8 B4 Ni3 66.1(6) y
B9 B4 H4 122.2 n
C1 B4 H4 126.2 n
B5 B4 H4 120.7 n
B8 B4 H4 123.3 n
Ni3 B4 H4 111.6 n
C1 B5 B10 106.6(8) y
C1 B5 B6 59.7(6) y
B10 B5 B6 62.4(7) y
C1 B5 B9 104.2(8) y
B10 B5 B9 58.7(8) y
B6 B5 B9 108.8(10) y
C1 B5 B4 60.7(7) y
B10 B5 B4 108.2(10) y
B6 B5 B4 111.4(8) y
B9 B5 B4 58.7(8) y
C1 B5 H5 123.8 n
B10 B5 H5 121.8 n
B6 B5 H5 119.1 n
B9 B5 H5 124.0 n
B4 B5 H5 120.4 n
C3 B6 C1 124.0(8) y
C3 B6 C2 121.7(7) y
C1 B6 C2 54.6(5) y
C3 B6 B5 128.5(9) y
C1 B6 B5 58.5(7) y
C2 B6 B5 100.9(7) y
C3 B6 B11 121.4(9) y
C1 B6 B11 102.0(7) y
C2 B6 B11 57.6(5) y
B5 B6 B11 104.9(8) y
C3 B6 B10 128.8(8) y
C1 B6 B10 102.5(8) y
C2 B6 B10 101.4(7) y
B5 B6 B10 58.1(8) y
B11 B6 B10 59.1(6) y
C2 B7 B12 103.9(7) y
C2 B7 B11 58.5(5) y
B12 B7 B11 59.0(6) y
C2 B7 B8 105.0(8) y
B12 B7 B8 60.0(7) y
B11 B7 B8 107.4(8) y
C2 B7 Ni3 64.6(4) y
B12 B7 Ni3 118.2(8) y
B11 B7 Ni3 118.0(6) y
B8 B7 Ni3 65.3(6) y
C2 B7 H7 125.4 n
B12 B7 H7 121.3 n
B11 B7 H7 120.4 n
B8 B7 H7 122.8 n
Ni3 B7 H7 111.1 n
B9 B8 B12 60.0(8) y
B9 B8 B7 105.7(9) y
B12 B8 B7 58.4(6) y
B9 B8 B4 59.7(8) y
B12 B8 B4 107.4(9) y
B7 B8 B4 105.9(8) y
B9 B8 Ni3 115.6(8) y
B12 B8 Ni3 116.4(7) y
B7 B8 Ni3 64.9(5) y
B4 B8 Ni3 63.0(6) y
B9 B8 H8 121.0 n
B12 B8 H8 120.5 n
B7 B8 H8 123.8 n
B4 B8 H8 123.3 n
Ni3 B8 H8 113.4 n
B8 B9 B10 112.2(9) y
B8 B9 B12 61.3(8) y
B10 B9 B12 61.5(8) y
B8 B9 B4 62.7(8) y
B10 B9 B4 109.7(9) y
B12 B9 B4 110.6(9) y
B8 B9 B5 110.9(9) y
B10 B9 B5 58.5(8) y
B12 B9 B5 107.6(8) y
B4 B9 B5 60.7(8) y
B8 B9 H9 118.5 n
B10 B9 H9 120.5 n
B12 B9 H9 121.0 n
B4 B9 H9 119.9 n
B5 B9 H9 122.3 n
B5 B10 B9 62.8(9) y
B5 B10 B11 106.6(8) y
B9 B10 B11 106.0(9) y
B5 B10 B12 109.7(10) y
B9 B10 B12 59.8(8) y
B11 B10 B12 58.2(6) y
B5 B10 B6 59.5(7) y
B9 B10 B6 109.8(9) y
B11 B10 B6 59.8(6) y
B12 B10 B6 108.0(7) y
B5 B10 H10 120.7 n
B9 B10 H10 120.8 n
B11 B10 H10 124.0 n
B12 B10 H10 121.8 n
B6 B10 H10 121.2 n
C2 B11 B12 104.6(9) y
C2 B11 B7 58.5(5) y
B12 B11 B7 59.9(6) y
C2 B11 B10 104.3(9) y
B12 B11 B10 61.3(7) y
B7 B11 B10 108.7(9) y
C2 B11 B6 59.5(6) y
B12 B11 B6 111.6(9) y
B7 B11 B6 110.4(8) y
B10 B11 B6 61.1(6) y
C2 B11 H11 125.6 n
B12 B11 H11 121.2 n
B7 B11 H11 121.0 n
B10 B11 H11 122.1 n
B6 B11 H11 119.0 n
B11 B12 B7 61.1(6) y
B11 B12 B9 107.0(9) y
B7 B12 B9 107.2(10) y
B11 B12 B8 110.3(8) y
B7 B12 B8 61.6(7) y
B9 B12 B8 58.7(8) y
B11 B12 B10 60.5(6) y
B7 B12 B10 109.1(8) y
B9 B12 B10 58.7(7) y
B8 B12 B10 107.7(10) y
B11 B12 H12 120.7 n
B7 B12 H12 120.7 n
B9 B12 H12 123.7 n
B8 B12 H12 120.9 n
B10 B12 H12 121.9 n
C12 C11 B15 110.6(7) y
C12 C11 B14 113.6(8) y
B15 C11 B14 62.5(6) y
C12 C11 B16 62.3(5) y
B15 C11 B16 62.4(6) y
B14 C11 B16 116.7(7) y
C12 C11 Ni3 68.3(5) y
B15 C11 Ni3 122.5(6) y
B14 C11 Ni3 66.4(5) y
B16 C11 Ni3 126.5(6) y
C12 C11 H11C 117(4) n
B15 C11 H11C 121(4) n
B14 C11 H11C 121(5) n
B16 C11 H11C 113(4) n
Ni3 C11 H11C 107(4) n
C11 C12 B21 111.3(7) y
C11 C12 B16 63.5(5) y
B21 C12 B16 61.5(6) y
C11 C12 B17 111.6(8) y
B21 C12 B17 64.0(8) y
B16 C12 B17 116.1(7) y
C11 C12 Ni3 66.8(5) y
B21 C12 Ni3 123.7(8) y
B16 C12 Ni3 126.2(6) y
B17 C12 Ni3 65.7(6) y
C11 C12 H12C 122(5) n
B21 C12 H12C 115(5) n
B16 C12 H12C 112(5) n
B17 C12 H12C 119(6) n
Ni3 C12 H12C 111(5) n
C11 B14 B19 102.1(9) y
C11 B14 B15 57.1(5) y
B19 B14 B15 59.3(7) y
C11 B14 B18 104.0(9) y
B19 B14 B18 58.4(8) y
B15 B14 B18 106.3(10) y
C11 B14 Ni3 64.1(4) y
B19 B14 Ni3 115.1(8) y
B15 B14 Ni3 115.7(7) y
B18 B14 Ni3 64.5(5) y
C11 B14 H14 126.1 n
B19 B14 H14 122.7 n
B15 B14 H14 121.1 n
B18 B14 H14 123.5 n
Ni3 B14 H14 112.9 n
C11 B15 B20 106.2(7) y
C11 B15 B19 105.3(8) y
B20 B15 B19 61.2(8) y
C11 B15 B14 60.3(5) y
B20 B15 B14 111.1(9) y
B19 B15 B14 60.2(8) y
C11 B15 B16 60.7(5) y
B20 B15 B16 61.0(7) y
B19 B15 B16 111.1(9) y
B14 B15 B16 113.4(7) y
C11 B15 H15 124.2 n
B20 B15 H15 121.2 n
B19 B15 H15 121.9 n
B14 B15 H15 118.8 n
B16 B15 H15 118.3 n
C13 B16 C12 121.7(8) y
C13 B16 B21 127.4(10) y
C12 B16 B21 57.3(6) y
C13 B16 C11 119.9(8) y
C12 B16 C11 54.2(5) y
B21 B16 C11 100.5(8) y
C13 B16 B15 124.8(9) y
C12 B16 B15 99.9(7) y
B21 B16 B15 104.6(9) y
C11 B16 B15 56.9(5) y
C13 B16 B20 131.6(9) y
C12 B16 B20 101.8(8) y
B21 B16 B20 59.3(6) y
C11 B16 B20 101.7(8) y
B15 B16 B20 58.8(6) y
C12 B17 B22 102.4(9) y
C12 B17 B21 56.2(7) y
B22 B17 B21 59.7(8) y
C12 B17 B18 105.1(8) y
B22 B17 B18 60.3(9) y
B21 B17 B18 108.1(9) y
C12 B17 Ni3 65.3(5) y
B22 B17 Ni3 117.0(9) y
B21 B17 Ni3 116.4(7) y
B18 B17 Ni3 64.5(7) y
C12 B17 H17 126.2 n
B22 B17 H17 121.6 n
B21 B17 H17 121.0 n
B18 B17 H17 122.2 n
Ni3 B17 H17 112.0 n
B19 B18 B22 59.0(9) y
B19 B18 B14 59.2(8) y
B22 B18 B14 105.3(10) y
B19 B18 B17 104.8(11) y
B22 B18 B17 57.5(8) y
B14 B18 B17 105.6(8) y
B19 B18 Ni3 115.4(8) y
B22 B18 Ni3 113.8(9) y
B14 B18 Ni3 64.0(5) y
B17 B18 Ni3 63.5(5) y
B19 B18 H18 121.4 n
B22 B18 H18 122.5 n
B14 B18 H18 123.3 n
B17 B18 H18 124.4 n
Ni3 B18 H18 114.0 n
B15 B19 B22 106.0(10) y
B15 B19 B18 110.4(8) y
B22 B19 B18 62.0(9) y
B15 B19 B14 60.5(7) y
B22 B19 B14 110.0(9) y
B18 B19 B14 62.3(8) y
B15 B19 B20 59.3(7) y
B22 B19 B20 59.1(9) y
B18 B19 B20 111.2(10) y
B14 B19 B20 109.8(8) y
B15 B19 H19 122.5 n
B22 B19 H19 122.2 n
B18 B19 H19 118.6 n
B14 B19 H19 119.9 n
B20 B19 H19 121.1 n
B22 B20 B21 60.9(9) y
B22 B20 B15 106.6(11) y
B21 B20 B15 105.2(8) y
B22 B20 B19 59.7(9) y
B21 B20 B19 107.5(10) y
B15 B20 B19 59.5(8) y
B22 B20 B16 109.0(8) y
B21 B20 B16 58.7(7) y
B15 B20 B16 60.2(6) y
B19 B20 B16 109.1(9) y
B22 B20 H20 121.4 n
B21 B20 H20 123.0 n
B15 B20 H20 123.4 n
B19 B20 H20 121.5 n
B16 B20 H20 120.9 n
C12 B21 B16 61.2(6) y
C12 B21 B20 106.6(8) y
B16 B21 B20 61.9(6) y
C12 B21 B22 104.7(10) y
B16 B21 B22 110.4(9) y
B20 B21 B22 59.5(8) y
C12 B21 B17 59.9(7) y
B16 B21 B17 112.4(9) y
B20 B21 B17 108.3(11) y
B22 B21 B17 58.9(8) y
C12 B21 H21 123.7 n
B16 B21 H21 118.0 n
B20 B21 H21 121.9 n
B22 B21 H21 123.0 n
B17 B21 H21 120.5 n
B20 B22 B17 110.3(10) y
B20 B22 B19 61.3(8) y
B17 B22 B19 108.5(10) y
B20 B22 B21 59.6(8) y
B17 B22 B21 61.4(8) y
B19 B22 B21 107.8(10) y
B20 B22 B18 110.6(10) y
B17 B22 B18 62.1(8) y
B19 B22 B18 59.0(9) y
B21 B22 B18 110.9(9) y
B20 B22 H22 120.2 n
B17 B22 H22 120.1 n
B19 B22 H22 122.5 n
B21 B22 H22 121.2 n
B18 B22 H22 119.9 n
C4 C3 B6 114.9(7) y
C4 C3 H3A 108.5 n
B6 C3 H3A 108.5 n
C4 C3 H3B 108.5 n
B6 C3 H3B 108.5 n
H3A C3 H3B 107.5 n
C3 C4 C5 113.4(7) y
C3 C4 H4A 108.9 n
C5 C4 H4A 108.9 n
C3 C4 H4B 108.9 n
C5 C4 H4B 108.9 n
H4A C4 H4B 107.7 n
C6 C5 C4 114.6(7) y
C6 C5 H5A 108.6 n
C4 C5 H5A 108.6 n
C6 C5 H5B 108.6 n
C4 C5 H5B 108.6 n
H5A C5 H5B 107.6 n
C7 C6 C5 113.9(9) y
C7 C6 C7A 18(2) y
C5 C6 C7A 107.9(11) y
C7 C6 H6A 108.8 n
C5 C6 H6A 108.8 n
C7A C6 H6A 96.1 n
C7 C6 H6B 108.8 n
C5 C6 H6B 108.8 n
C7A C6 H6B 126.1 n
H6A C6 H6B 107.7 n
C7 C6 H6C 92.1 n
C5 C6 H6C 110.1 n
C7A C6 H6C 110.1 n
H6A C6 H6C 122.4 n
H6B C6 H6C 18.5 n
C7 C6 H6D 120.3 n
C5 C6 H6D 110.1 n
C7A C6 H6D 110.1 n
H6A C6 H6D 16.1 n
H6B C6 H6D 92.5 n
H6C C6 H6D 108.4 n
C6 C7 C8 115.8(12) y
C6 C7 H7A 108.3 n
C8 C7 H7A 108.3 n
C6 C7 H7B 108.3 n
C8 C7 H7B 108.3 n
H7A C7 H7B 107.4 n
C19 C8 C31 118.4(13) y
C19 C8 C7 122.6(14) y
C31 C8 C7 118.9(15) y
C8 C19 C32 120.9(11) y
C8 C19 C20 122.8(13) y
C32 C19 C20 116.3(12) y
C21 C20 C19 121.0(16) y
C21 C20 H20A 119.5 n
C19 C20 H20A 119.5 n
C20 C21 C22 122.9(16) y
C20 C21 H21A 118.6 n
C22 C21 H21A 118.6 n
C33 C22 C23 120.7(16) y
C33 C22 C21 116.8(15) y
C23 C22 C21 122.5(16) y
C24 C23 C22 118.9(17) y
C24 C23 H23 120.5 n
C22 C23 H23 120.5 n
C25 C24 C23 120.5(19) y
C25 C24 H24 119.8 n
C23 C24 H24 119.8 n
C24 C25 C26 123.3(19) y
C24 C25 H25 118.4 n
C26 C25 H25 118.4 n
C25 C26 C27 121.3(18) y
C25 C26 C33 118.0(16) y
C27 C26 C33 120.7(15) y
C28 C27 C26 119.9(17) y
C28 C27 H27 120.0 n
C26 C27 H27 120.0 n
C27 C28 C29 121.2(14) y
C27 C28 H28 119.4 n
C29 C28 H28 119.4 n
C30 C29 C28 122.0(13) y
C30 C29 C32 118.4(12) y
C28 C29 C32 119.6(11) y
C29 C30 C31 120.0(16) y
C29 C30 H30 120.0 n
C31 C30 H30 120.0 n
C8 C31 C30 122.3(16) y
C8 C31 H31 118.8 n
C30 C31 H31 118.8 n
C33 C32 C19 122.1(9) y
C33 C32 C29 118.0(10) y
C19 C32 C29 119.9(9) y
C32 C33 C22 120.9(13) y
C32 C33 C26 120.5(12) y
C22 C33 C26 118.6(14) y
C8A C7A C6 112(2) y
C8A C7A H7A1 109.3 n
C6 C7A H7A1 109.3 n
C8A C7A H7A2 109.3 n
C6 C7A H7A2 109.3 n
H7A1 C7A H7A2 107.9 n
C19A C8A C31A 119(2) y
C19A C8A C7A 118(2) y
C31A C8A C7A 123(3) y
C8A C19A C20A 125(2) y
C21A C20A C19A 122(3) y
C21A C20A H20B 119.0 n
C19A C20A H20B 119.0 n
C20A C21A C22A 123(3) y
C20A C21A H21B 118.5 n
C22A C21A H21B 118.5 n
C33A C22A C23A 119(2) y
C33A C22A C21A 118(2) y
C23A C22A C21A 123(2) y
C24A C23A C22A 121(3) y
C24A C23A H23A 119.3 n
C22A C23A H23A 119.3 n
C25A C24A C23A 121(3) y
C25A C24A H24A 119.7 n
C23A C24A H24A 119.7 n
C24A C25A C26A 119(3) y
C24A C25A H25A 120.4 n
C26A C25A H25A 120.4 n
C25A C26A C27A 121(3) y
C25A C26A C33A 123(3) y
C27A C26A C33A 117(3) y
C28A C27A C26A 122(3) y
C28A C27A H27A 118.9 n
C26A C27A H27A 118.9 n
C27A C28A C29A 121(3) y
C27A C28A H28A 119.3 n
C29A C28A H28A 119.3 n
C30A C29A C28A 123(3) y
C29A C30A C31A 121(3) y
C29A C30A H30A 119.3 n
C31A C30A H30A 119.3 n
C8A C31A C30A 121(3) y
C8A C31A H31A 119.4 n
C30A C31A H31A 119.4 n
C22A C33A C26A 116(2) y
C14 C13 B16 115.6(9) y
C14 C13 H13A 108.4 n
B16 C13 H13A 108.4 n
C14 C13 H13B 108.4 n
B16 C13 H13B 108.4 n
H13A C13 H13B 107.5 n
C13 C14 C15 114.3(9) y
C13 C14 H14A 108.7 n
C15 C14 H14A 108.7 n
C13 C14 H14B 108.7 n
C15 C14 H14B 108.7 n
H14A C14 H14B 107.6 n
C16 C15 C14 112.6(9) y
C16 C15 H15A 109.1 n
C14 C15 H15A 109.1 n
C16 C15 H15B 109.1 n
C14 C15 H15B 109.1 n
H15A C15 H15B 107.8 n
C15 C16 C17 112.8(9) y
C15 C16 H16A 109.0 n
C17 C16 H16A 109.0 n
C15 C16 H16B 109.0 n
C17 C16 H16B 109.0 n
H16A C16 H16B 107.8 n
C18 C17 C16 113.1(9) y
C18 C17 H17A 109.0 n
C16 C17 H17A 109.0 n
C18 C17 H17B 109.0 n
C16 C17 H17B 109.0 n
H17A C17 H17B 107.8 n
C46 C18 C34 119.9(10) y
C46 C18 C17 118.7(10) y
C34 C18 C17 121.3(10) y
C18 C34 C35 123.7(9) y
C18 C34 C47 119.7(9) y
C35 C34 C47 116.6(8) y
C36 C35 C34 122.7(10) y
C36 C35 H35 118.7 n
C34 C35 H35 118.7 n
C35 C36 C37 120.7(10) y
C35 C36 H36 119.6 n
C37 C36 H36 119.6 n
C48 C37 C38 118.5(12) y
C48 C37 C36 119.4(9) y
C38 C37 C36 122.1(13) y
C39 C38 C37 121.6(16) y
C39 C38 H38 119.2 n
C37 C38 H38 119.2 n
C40 C39 C38 120.0(15) y
C40 C39 H39 120.0 n
C38 C39 H39 120.0 n
C41 C40 C39 120.5(14) y
C41 C40 H40 119.7 n
C39 C40 H40 119.7 n
C40 C41 C42 120.4(14) y
C40 C41 C48 120.4(13) y
C42 C41 C48 119.2(13) y
C43 C42 C41 119.8(14) y
C43 C42 H42 120.1 n
C41 C42 H42 120.1 n
C42 C43 C44 121.9(14) y
C42 C43 H43 119.0 n
C44 C43 H43 119.0 n
C45 C44 C43 122.4(13) y
C45 C44 C47 118.6(12) y
C43 C44 C47 119.0(12) y
C44 C45 C46 120.4(12) y
C44 C45 H45 119.8 n
C46 C45 H45 119.8 n
C18 C46 C45 120.7(11) y
C18 C46 H46 119.6 n
C45 C46 H46 119.6 n
C48 C47 C34 121.2(9) y
C48 C47 C44 118.4(10) y
C34 C47 C44 120.4(10) y
C37 C48 C47 119.3(9) y
C37 C48 C41 118.9(11) y
C47 C48 C41 121.7(11) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1.583(12) y
C1 B5 1.702(15) y
C1 B6 1.723(14) y
C1 B4 1.774(16) y
C1 Ni3 2.083(9) y
C1 H1C 0.999(16) n
C2 B11 1.692(13) y
C2 B7 1.693(12) y
C2 B6 1.728(12) y
C2 Ni3 2.082(8) y
C2 H2C 0.997(16) n
Ni3 C11 2.059(8) y
Ni3 C12 2.081(10) y
Ni3 B17 2.089(14) y
Ni3 B4 2.092(12) y
Ni3 B14 2.097(10) y
Ni3 B18 2.106(12) y
Ni3 B7 2.138(11) y
Ni3 B8 2.146(13) y
B4 B9 1.77(2) y
B4 B5 1.807(19) y
B4 B8 1.82(2) y
B4 H4 1.1200 n
B5 B10 1.73(2) y
B5 B6 1.758(16) y
B5 B9 1.81(2) y
B5 H5 1.1200 n
B6 C3 1.567(13) y
B6 B11 1.784(15) y
B6 B10 1.807(15) y
B7 B12 1.746(14) y
B7 B11 1.768(14) y
B7 B8 1.804(15) y
B7 H7 1.1200 n
B8 B9 1.732(18) y
B8 B12 1.777(19) y
B8 H8 1.1200 n
B9 B10 1.735(19) y
B9 B12 1.76(2) y
B9 H9 1.1200 n
B10 B11 1.772(15) y
B10 B12 1.786(16) y
B10 H10 1.1200 n
B11 B12 1.730(15) y
B11 H11 1.1200 n
B12 H12 1.1200 n
C11 C12 1.583(12) y
C11 B15 1.680(11) y
C11 B14 1.738(13) y
C11 B16 1.748(13) y
C11 H11C 1.004(16) n
C12 B21 1.661(14) y
C12 B16 1.730(13) y
C12 B17 1.730(17) y
C12 H12C 0.998(16) n
B14 B19 1.770(19) y
B14 B15 1.775(16) y
B14 B18 1.82(2) y
B14 H14 1.1200 n
B15 B20 1.751(17) y
B15 B19 1.753(18) y
B15 B16 1.776(15) y
B15 H15 1.1200 n
B16 C13 1.571(15) y
B16 B21 1.735(17) y
B16 B20 1.790(15) y
B17 B22 1.754(18) y
B17 B21 1.80(2) y
B17 B18 1.84(2) y
B17 H17 1.1200 n
B18 B19 1.755(19) y
B18 B22 1.81(2) y
B18 H18 1.1200 n
B19 B22 1.75(2) y
B19 B20 1.78(2) y
B19 H19 1.1200 n
B20 B22 1.74(2) y
B20 B21 1.746(15) y
B20 H20 1.1200 n
B21 B22 1.77(2) y
B21 H21 1.1200 n
B22 H22 1.1200 n
C3 C4 1.511(11) y
C3 H3A 0.9900 n
C3 H3B 0.9900 n
C4 C5 1.520(11) y
C4 H4A 0.9900 n
C4 H4B 0.9900 n
C5 C6 1.509(12) y
C5 H5A 0.9900 n
C5 H5B 0.9900 n
C6 C7 1.42(2) y
C6 C7A 1.80(3) y
C6 H6A 0.9900 n
C6 H6B 0.9900 n
C6 H6C 0.9900 n
C6 H6D 0.9900 n
C7 C8 1.526(17) y
C7 H7A 0.9900 n
C7 H7B 0.9900 n
C8 C19 1.366(15) y
C8 C31 1.396(19) y
C19 C32 1.419(14) y
C19 C20 1.450(19) y
C20 C21 1.33(2) y
C20 H20A 0.9500 n
C21 C22 1.45(2) y
C21 H21A 0.9500 n
C22 C33 1.397(18) y
C22 C23 1.41(2) y
C23 C24 1.39(2) y
C23 H23 0.9500 n
C24 C25 1.34(2) y
C24 H24 0.9500 n
C25 C26 1.38(2) y
C25 H25 0.9500 n
C26 C27 1.382(19) y
C26 C33 1.43(2) y
C27 C28 1.37(2) y
C27 H27 0.9500 n
C28 C29 1.415(17) y
C28 H28 0.9500 n
C29 C30 1.367(19) y
C29 C32 1.445(13) y
C30 C31 1.41(2) y
C30 H30 0.9500 n
C31 H31 0.9500 n
C32 C33 1.394(15) y
C7A C8A 1.52(2) y
C7A H7A1 0.9900 n
C7A H7A2 0.9900 n
C8A C19A 1.38(2) y
C8A C31A 1.39(3) y
C19A C20A 1.44(3) y
C20A C21A 1.32(3) y
C20A H20B 0.9500 n
C21A C22A 1.44(3) y
C21A H21B 0.9500 n
C22A C33A 1.39(2) y
C22A C23A 1.41(3) y
C23A C24A 1.38(3) y
C23A H23A 0.9500 n
C24A C25A 1.34(3) y
C24A H24A 0.9500 n
C25A C26A 1.37(3) y
C25A H25A 0.9500 n
C26A C27A 1.38(3) y
C26A C33A 1.44(3) y
C27A C28A 1.37(3) y
C27A H27A 0.9500 n
C28A C29A 1.42(3) y
C28A H28A 0.9500 n
C29A C30A 1.37(3) y
C30A C31A 1.43(3) y
C30A H30A 0.9500 n
C31A H31A 0.9500 n
C13 C14 1.513(13) y
C13 H13A 0.9900 n
C13 H13B 0.9900 n
C14 C15 1.543(14) y
C14 H14A 0.9900 n
C14 H14B 0.9900 n
C15 C16 1.534(14) y
C15 H15A 0.9900 n
C15 H15B 0.9900 n
C16 C17 1.541(14) y
C16 H16A 0.9900 n
C16 H16B 0.9900 n
C17 C18 1.489(13) y
C17 H17A 0.9900 n
C17 H17B 0.9900 n
C18 C46 1.376(15) y
C18 C34 1.399(12) y
C34 C35 1.415(13) y
C34 C47 1.419(12) y
C35 C36 1.323(14) y
C35 H35 0.9500 n
C36 C37 1.427(15) y
C36 H36 0.9500 n
C37 C48 1.379(14) y
C37 C38 1.405(15) y
C38 C39 1.370(19) y
C38 H38 0.9500 n
C39 C40 1.363(19) y
C39 H39 0.9500 n
C40 C41 1.363(16) y
C40 H40 0.9500 n
C41 C42 1.397(17) y
C41 C48 1.430(14) y
C42 C43 1.394(18) y
C42 H42 0.9500 n
C43 C44 1.421(15) y
C43 H43 0.9500 n
C44 C45 1.376(16) y
C44 C47 1.432(14) y
C45 C46 1.437(17) y
C45 H45 0.9500 n
C46 H46 0.9500 n
C47 C48 1.406(13) y
