#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:38:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179149 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/10/4311018.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_4311018
loop_
_publ_author_name
'Bruce E. Hodson'
'Thomas D. McGrath'
'F. Gordon A. Stone'
_publ_contact_author_address
; Department of Chemistry and Biochemistry
  Baylor University
  PO Box 97348
  Waco
  TX, 76798-7348
  USA
;
_publ_contact_author_email       Gordon_Stone@baylor.edu
_publ_contact_author_fax         '+1 254 710 2403'
_publ_contact_author_name        'Prof. F. Gordon A. Stone'
_publ_contact_author_phone       '+1 254 710 4427'
_publ_section_title
;
 Synthesis, Structure and Dynamics of Nickelacarboranes Incorporating the
 [nido-7,9-C₂B₉H₁₁]²⁻ Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3090
_journal_page_last               3097
_journal_paper_doi               10.1021/ic035458r
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C12 H27 B9 Ni'
_chemical_formula_weight         327.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.62(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.276(4)
_cell_length_b                   9.526(2)
_cell_length_c                   13.800(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      16.40
_cell_measurement_theta_min      12.23
_cell_volume                     1709.5(7)
_computing_cell_refinement       'Enraf-Nonius CAD4 (1989)'
_computing_data_collection       'Enraf-Nonius CAD4 (1989)'
_computing_data_reduction        'XCAD4 Siemens Software (Harms, 1993)'
_computing_molecular_graphics    'XP in SHELXTL-PC (Bruker, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.851
_diffrn_measured_fraction_theta_max 0.773
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω=θ/3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.1198
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2865
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       red
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0614
_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)+(0.0551P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                1551
_reflns_number_total             2603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035458rsi20031218_072226_4.cif
_cod_data_source_block           5
_cod_original_cell_volume        1709.5(8)
_cod_database_code               4311018
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
Ni Ni 0.25916(6) 0.12680(9) 0.69359(6) 0.0199(3) Uani 1 1 d . . .
C1 C 0.1963(5) 0.2578(7) 0.7968(5) 0.0245(17) Uani 1 1 d . . .
H1 H 0.2045 0.2140 0.8694 0.029 Uiso 1 1 calc R . .
B3 B 0.2954(6) 0.3235(8) 0.7570(6) 0.028(2) Uani 1 1 d . . .
H3 H 0.3741 0.3211 0.8052 0.034 Uiso 1 1 calc R . .
B4 B 0.2030(6) 0.4342(9) 0.7912(6) 0.032(2) Uani 1 1 d . . .
H4 H 0.2191 0.5041 0.8578 0.039 Uiso 1 1 calc R . .
B5 B 0.0900(6) 0.3464(9) 0.7549(6) 0.033(2) Uani 1 1 d . . .
H5 H 0.0271 0.3556 0.7979 0.039 Uiso 1 1 calc R . .
B6 B 0.1171(6) 0.1859(8) 0.6964(6) 0.0268(19) Uani 1 1 d . . .
H6 H 0.0726 0.0879 0.7034 0.032 Uiso 1 1 calc R . .
C7 C 0.1566(4) 0.2380(7) 0.5861(5) 0.0234(16) Uani 1 1 d . . .
H7 H 0.1372 0.1798 0.5186 0.028 Uiso 1 1 calc R . .
B8 B 0.2491(6) 0.4711(9) 0.6785(7) 0.038(2) Uani 1 1 d . . .
H8 H 0.2992 0.5644 0.6737 0.045 Uiso 1 1 calc R . .
B9 B 0.1197(6) 0.4855(8) 0.6797(6) 0.028(2) Uani 1 1 d . . .
H9 H 0.0786 0.5887 0.6750 0.033 Uiso 1 1 calc R . .
B10 B 0.0643(6) 0.3308(8) 0.6195(6) 0.031(2) Uani 1 1 d . . .
H10 H -0.0160 0.3274 0.5749 0.037 Uiso 1 1 calc R . .
B11 B 0.2678(6) 0.3131(8) 0.6157(6) 0.025(2) Uani 1 1 d . . .
H11 H 0.3273 0.3051 0.5689 0.030 Uiso 1 1 calc R . .
B12 B 0.1597(6) 0.4157(8) 0.5723(6) 0.028(2) Uani 1 1 d . . .
H12 H 0.1461 0.4729 0.4999 0.033 Uiso 1 1 calc R . .
C21 C 0.3937(5) 0.0400(7) 0.6768(5) 0.0273(17) Uani 1 1 d . . .
C22 C 0.3634(5) -0.0049(7) 0.7666(5) 0.0276(17) Uani 1 1 d . . .
C23 C 0.2703(5) -0.0798(7) 0.7356(5) 0.0235(17) Uani 1 1 d . . .
C24 C 0.2452(5) -0.0787(7) 0.6280(5) 0.0230(17) Uani 1 1 d . . .
C25 C 0.3356(5) -0.0395(7) 0.5864(5) 0.0288(18) Uani 1 1 d . . .
H25A H 0.3153 0.0254 0.5289 0.035 Uiso 1 1 calc R . .
C26 C 0.4862(4) 0.1183(8) 0.6727(5) 0.0385(18) Uani 1 1 d . . .
H26A H 0.5404 0.0533 0.6627 0.058 Uiso 1 1 calc R . .
H26B H 0.5088 0.1694 0.7349 0.058 Uiso 1 1 calc R . .
H26C H 0.4720 0.1852 0.6176 0.058 Uiso 1 1 calc R . .
C27 C 0.4181(5) 0.0134(7) 0.8747(5) 0.0333(18) Uani 1 1 d . . .
H27A H 0.4651 -0.0654 0.8944 0.050 Uiso 1 1 calc R . .
H27B H 0.3670 0.0160 0.9170 0.050 Uiso 1 1 calc R . .
H27C H 0.4571 0.1014 0.8820 0.050 Uiso 1 1 calc R . .
C28 C 0.2125(5) -0.1470(7) 0.8068(5) 0.0319(19) Uani 1 1 d . . .
H28A H 0.2327 -0.2458 0.8163 0.048 Uiso 1 1 calc R . .
H28B H 0.1384 -0.1410 0.7800 0.048 Uiso 1 1 calc R . .
H28C H 0.2287 -0.0980 0.8704 0.048 Uiso 1 1 calc R . .
C29 C 0.1546(4) -0.1388(8) 0.5641(5) 0.0299(17) Uani 1 1 d . . .
H29A H 0.1702 -0.2341 0.5450 0.045 Uiso 1 1 calc R . .
H29B H 0.1348 -0.0807 0.5047 0.045 Uiso 1 1 calc R . .
H29C H 0.0978 -0.1419 0.5997 0.045 Uiso 1 1 calc R . .
C30 C 0.3904(5) -0.1693(7) 0.5565(5) 0.039(2) Uani 1 1 d . . .
H30A H 0.3962 -0.1611 0.4871 0.058 Uiso 1 1 calc R . .
H30B H 0.3507 -0.2536 0.5651 0.058 Uiso 1 1 calc R . .
H30C H 0.4592 -0.1763 0.5983 0.058 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
B6 Ni C22 137.8(3) . . ?
B6 Ni C21 170.7(3) . . ?
C22 Ni C21 42.2(3) . . ?
B6 Ni C23 106.4(3) . . ?
C22 Ni C23 41.1(2) . . ?
C21 Ni C23 68.0(3) . . ?
B6 Ni B3 82.9(3) . . ?
C22 Ni B3 106.1(3) . . ?
C21 Ni B3 106.3(3) . . ?
C23 Ni B3 138.4(3) . . ?
B6 Ni B11 85.4(3) . . ?
C22 Ni B11 133.9(3) . . ?
C21 Ni B11 98.5(3) . . ?
C23 Ni B11 162.4(3) . . ?
B3 Ni B11 54.6(3) . . ?
B6 Ni C7 51.8(3) . . ?
C22 Ni C7 165.6(3) . . ?
C21 Ni C7 126.2(3) . . ?
C23 Ni C7 133.4(3) . . ?
B3 Ni C7 84.5(3) . . ?
B11 Ni C7 45.5(3) . . ?
B6 Ni C24 105.4(3) . . ?
C22 Ni C24 68.3(3) . . ?
C21 Ni C24 65.4(3) . . ?
C23 Ni C24 40.5(2) . . ?
B3 Ni C24 171.7(3) . . ?
B11 Ni C24 124.5(3) . . ?
C7 Ni C24 100.0(3) . . ?
B6 Ni C1 48.1(3) . . ?
C22 Ni C1 110.4(3) . . ?
C21 Ni C1 140.4(3) . . ?
C23 Ni C1 112.3(3) . . ?
B3 Ni C1 45.4(3) . . ?
B11 Ni C1 85.3(3) . . ?
C7 Ni C1 83.9(2) . . ?
C24 Ni C1 141.6(3) . . ?
B5 C1 B3 112.0(5) . . ?
B5 C1 B4 61.5(5) . . ?
B3 C1 B4 63.4(5) . . ?
B5 C1 B6 64.9(4) . . ?
B3 C1 B6 106.5(5) . . ?
B4 C1 B6 113.1(5) . . ?
B5 C1 Ni 118.5(5) . . ?
B3 C1 Ni 64.1(4) . . ?
B4 C1 Ni 120.6(5) . . ?
B6 C1 Ni 59.6(3) . . ?
B5 C1 H1 116.6 . . ?
B3 C1 H1 121.5 . . ?
B4 C1 H1 115.8 . . ?
B6 C1 H1 122.3 . . ?
Ni C1 H1 114.0 . . ?
C1 B3 B4 59.3(5) . . ?
C1 B3 B8 107.3(6) . . ?
B4 B3 B8 61.4(5) . . ?
C1 B3 B11 108.6(5) . . ?
B4 B3 B11 107.7(5) . . ?
B8 B3 B11 57.0(4) . . ?
C1 B3 Ni 70.5(3) . . ?
B4 B3 Ni 122.7(5) . . ?
B8 B3 Ni 115.2(5) . . ?
B11 B3 Ni 62.9(3) . . ?
C1 B3 H3 120.4 . . ?
B4 B3 H3 118.2 . . ?
B8 B3 H3 122.4 . . ?
B11 B3 H3 124.6 . . ?
Ni B3 H3 109.9 . . ?
C1 B4 B5 58.1(5) . . ?
C1 B4 B3 57.2(4) . . ?
B5 B4 B3 104.4(6) . . ?
C1 B4 B9 106.6(6) . . ?
B5 B4 B9 61.4(4) . . ?
B3 B4 B9 106.3(6) . . ?
C1 B4 B8 105.2(6) . . ?
B5 B4 B8 105.8(6) . . ?
B3 B4 B8 60.8(5) . . ?
B9 B4 B8 57.5(4) . . ?
C1 B4 H4 123.9 . . ?
B5 B4 H4 123.0 . . ?
B3 B4 H4 123.4 . . ?
B9 B4 H4 122.1 . . ?
B8 B4 H4 123.1 . . ?
C1 B5 B4 60.4(5) . . ?
C1 B5 B9 108.2(5) . . ?
B4 B5 B9 61.2(5) . . ?
C1 B5 B6 59.1(4) . . ?
B4 B5 B6 107.7(6) . . ?
B9 B5 B6 106.4(5) . . ?
C1 B5 B10 106.6(5) . . ?
B4 B5 B10 108.1(6) . . ?
B9 B5 B10 58.9(4) . . ?
B6 B5 B10 59.2(4) . . ?
C1 B5 H5 122.1 . . ?
B4 B5 H5 120.8 . . ?
B9 B5 H5 121.9 . . ?
B6 B5 H5 122.8 . . ?
B10 B5 H5 122.7 . . ?
C1 B6 C7 110.1(5) . . ?
C1 B6 B5 56.0(4) . . ?
C7 B6 B5 105.5(5) . . ?
C1 B6 B10 106.0(5) . . ?
C7 B6 B10 55.0(4) . . ?
B5 B6 B10 61.5(4) . . ?
C1 B6 Ni 72.3(3) . . ?
C7 B6 Ni 67.4(3) . . ?
B5 B6 Ni 122.0(5) . . ?
B10 B6 Ni 117.9(5) . . ?
C1 B6 H6 121.0 . . ?
C7 B6 H6 123.9 . . ?
B5 B6 H6 120.9 . . ?
B10 B6 H6 122.8 . . ?
Ni B6 H6 106.6 . . ?
B11 C7 B10 112.5(6) . . ?
B11 C7 B12 63.1(4) . . ?
B10 C7 B12 62.3(4) . . ?
B11 C7 B6 108.5(5) . . ?
B10 C7 B6 63.0(4) . . ?
B12 C7 B6 113.0(5) . . ?
B11 C7 Ni 67.3(3) . . ?
B10 C7 Ni 119.1(4) . . ?
B12 C7 Ni 123.8(4) . . ?
B6 C7 Ni 60.8(3) . . ?
B11 C7 H7 119.9 . . ?
B10 C7 H7 117.3 . . ?
B12 C7 H7 115.1 . . ?
B6 C7 H7 122.7 . . ?
Ni C7 H7 111.3 . . ?
B9 B8 B12 61.9(5) . . ?
B9 B8 B11 108.0(6) . . ?
B12 B8 B11 58.7(4) . . ?
B9 B8 B3 106.0(6) . . ?
B12 B8 B3 110.8(6) . . ?
B11 B8 B3 64.5(5) . . ?
B9 B8 B4 60.0(5) . . ?
B12 B8 B4 111.5(6) . . ?
B11 B8 B4 111.0(6) . . ?
B3 B8 B4 57.9(5) . . ?
B9 B8 H8 122.7 . . ?
B12 B8 H8 119.6 . . ?
B11 B8 H8 120.0 . . ?
B3 B8 H8 121.3 . . ?
B4 B8 H8 120.7 . . ?
B8 B9 B4 62.5(5) . . ?
B8 B9 B10 104.4(6) . . ?
B4 B9 B10 107.7(6) . . ?
B8 B9 B5 106.6(5) . . ?
B4 B9 B5 57.3(5) . . ?
B10 B9 B5 62.3(5) . . ?
B8 B9 B12 60.2(5) . . ?
B4 B9 B12 112.2(5) . . ?
B10 B9 B12 58.1(4) . . ?
B5 B9 B12 110.1(6) . . ?
B8 B9 H9 122.9 . . ?
B4 B9 H9 120.2 . . ?
B10 B9 H9 123.4 . . ?
B5 B9 H9 121.7 . . ?
B12 B9 H9 119.8 . . ?
C7 B10 B12 60.4(4) . . ?
C7 B10 B9 108.3(5) . . ?
B12 B10 B9 61.6(4) . . ?
C7 B10 B6 62.0(4) . . ?
B12 B10 B6 110.7(5) . . ?
B9 B10 B6 106.6(5) . . ?
C7 B10 B5 109.4(5) . . ?
B12 B10 B5 110.2(6) . . ?
B9 B10 B5 58.9(4) . . ?
B6 B10 B5 59.4(4) . . ?
C7 B10 H10 120.7 . . ?
B12 B10 H10 119.5 . . ?
B9 B10 H10 122.6 . . ?
B6 B10 H10 121.3 . . ?
B5 B10 H10 121.5 . . ?
C7 B11 B12 60.9(4) . . ?
C7 B11 B8 106.7(6) . . ?
B12 B11 B8 60.4(4) . . ?
C7 B11 B3 105.0(5) . . ?
B12 B11 B3 107.3(6) . . ?
B8 B11 B3 58.4(4) . . ?
C7 B11 Ni 67.2(3) . . ?
B12 B11 Ni 121.8(5) . . ?
B8 B11 Ni 116.2(5) . . ?
B3 B11 Ni 62.5(3) . . ?
C7 B11 H11 122.6 . . ?
B12 B11 H11 117.9 . . ?
B8 B11 H11 121.5 . . ?
B3 B11 H11 125.4 . . ?
Ni B11 H11 110.9 . . ?
C7 B12 B10 57.3(4) . . ?
C7 B12 B11 56.0(4) . . ?
B10 B12 B11 102.8(5) . . ?
C7 B12 B8 103.3(5) . . ?
B10 B12 B8 104.2(6) . . ?
B11 B12 B8 60.9(5) . . ?
C7 B12 B9 104.9(6) . . ?
B10 B12 B9 60.3(4) . . ?
B11 B12 B9 106.4(6) . . ?
B8 B12 B9 57.8(4) . . ?
C7 B12 H12 125.4 . . ?
B10 B12 H12 124.3 . . ?
B11 B12 H12 123.6 . . ?
B8 B12 H12 123.7 . . ?
B9 B12 H12 122.3 . . ?
C22 C21 C26 125.0(6) . . ?
C22 C21 C25 111.8(6) . . ?
C26 C21 C25 121.0(6) . . ?
C22 C21 Ni 67.5(4) . . ?
C26 C21 Ni 124.7(5) . . ?
C25 C21 Ni 89.1(4) . . ?
C23 C22 C21 105.6(6) . . ?
C23 C22 C27 124.4(6) . . ?
C21 C22 C27 130.0(6) . . ?
C23 C22 Ni 71.9(4) . . ?
C21 C22 Ni 70.4(4) . . ?
C27 C22 Ni 124.6(5) . . ?
C22 C23 C24 108.1(6) . . ?
C22 C23 C28 123.1(6) . . ?
C24 C23 C28 128.8(6) . . ?
C22 C23 Ni 67.0(4) . . ?
C24 C23 Ni 73.5(4) . . ?
C28 C23 Ni 125.2(5) . . ?
C23 C24 C29 127.3(6) . . ?
C23 C24 C25 111.2(5) . . ?
C29 C24 C25 120.0(6) . . ?
C23 C24 Ni 66.1(4) . . ?
C29 C24 Ni 127.1(5) . . ?
C25 C24 Ni 85.7(4) . . ?
C24 C25 C21 97.1(5) . . ?
C24 C25 C30 111.5(6) . . ?
C21 C25 C30 115.5(5) . . ?
C24 C25 H25A 110.7 . . ?
C21 C25 H25A 110.7 . . ?
C30 C25 H25A 110.7 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
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
Ni B6 1.976(8) . ?
Ni C22 1.985(6) . ?
Ni C21 2.024(6) . ?
Ni C23 2.049(6) . ?
Ni B3 2.083(8) . ?
Ni B11 2.090(8) . ?
Ni C7 2.089(6) . ?
Ni C24 2.149(7) . ?
Ni C1 2.183(6) . ?
C1 B5 1.646(9) . ?
C1 B3 1.648(10) . ?
C1 B4 1.686(11) . ?
C1 B6 1.704(10) . ?
C1 H1 1.0699 . ?
B3 B4 1.753(12) . ?
B3 B8 1.806(11) . ?
B3 B11 1.913(12) . ?
B3 H3 1.1200 . ?
B4 B5 1.703(11) . ?
B4 B9 1.773(11) . ?
B4 B8 1.817(13) . ?
B4 H4 1.1200 . ?
B5 B9 1.776(11) . ?
B5 B6 1.799(11) . ?
B5 B10 1.837(11) . ?
B5 H5 1.1200 . ?
B6 C7 1.779(10) . ?
B6 B10 1.795(11) . ?
B6 H6 1.1200 . ?
C7 B11 1.617(10) . ?
C7 B10 1.650(9) . ?
C7 B12 1.705(10) . ?
C7 H7 1.0699 . ?
B8 B9 1.726(11) . ?
B8 B12 1.771(11) . ?
B8 B11 1.778(12) . ?
B8 H8 1.1200 . ?
B9 B10 1.777(11) . ?
B9 B12 1.800(11) . ?
B9 H9 1.1200 . ?
B10 B12 1.736(11) . ?
B10 H10 1.1200 . ?
B11 B12 1.740(10) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C21 C22 1.442(9) . ?
C21 C26 1.448(9) . ?
C21 C25 1.529(9) . ?
C22 C23 1.417(9) . ?
C22 C27 1.533(8) . ?
C23 C24 1.455(9) . ?
C23 C28 1.506(9) . ?
C24 C29 1.457(8) . ?
C24 C25 1.480(9) . ?
C25 C30 1.532(9) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
