#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:56:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179136 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/98/4309897.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_4309897
loop_
_publ_author_name
'Thomas D. McGrath'
'Andreas Franken'
'Jason A. Kautz'
'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 of Nickel-Monocarbollide Complexes by Oxidative Insertion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8135
_journal_page_last               8144
_journal_paper_doi               10.1021/ic051115c
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C29 H39 B10 Cl2 N3 Ni'
_chemical_formula_weight         667.34
_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                 111.944(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.558(3)
_cell_length_b                   18.357(4)
_cell_length_c                   16.282(4)
_cell_measurement_reflns_used    245
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     3481.5(14)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995)'
_computing_publication_material  'SHELXTL (Siemens, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 60
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'Siemens SMART CCD area detector diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21177
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.362
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         7962
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0547
_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)+(0.1042P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                5558
_reflns_number_total             7962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051115csi20050705_061607_3.cif
_cod_data_source_block           2b
_cod_database_code               4309897
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 0.98627(3) 0.584059(18) 0.62304(2) 0.02410(12) Uani 1 1 d . . .
C1 C 1.1262(2) 0.52669(16) 0.59964(18) 0.0294(6) Uani 1 1 d . . .
H1 H 1.0957 0.4939 0.5411 0.035 Uiso 1 1 calc R . .
B3 B 1.0996(3) 0.50167(16) 0.6905(2) 0.0251(6) Uani 1 1 d . . .
H3 H 1.0476 0.4524 0.6918 0.030 Uiso 1 1 calc R . .
B4 B 1.2392(3) 0.49198(19) 0.6833(2) 0.0307(7) Uani 1 1 d . . .
H4 H 1.2782 0.4375 0.6810 0.037 Uiso 1 1 calc R . .
B5 B 1.2557(3) 0.5662(2) 0.6219(2) 0.0353(8) Uani 1 1 d . . .
H5 H 1.3072 0.5622 0.5788 0.042 Uiso 1 1 calc R . .
B6 B 1.1247(3) 0.6179(2) 0.5909(2) 0.0323(7) Uani 1 1 d . . .
H6 H 1.0902 0.6459 0.5250 0.039 Uiso 1 1 calc R . .
B7 B 1.1061(3) 0.58291(16) 0.75580(19) 0.0246(6) Uani 1 1 d . . .
B8 B 1.2283(3) 0.52651(17) 0.7830(2) 0.0275(6) Uani 1 1 d . . .
H8 H 1.2592 0.4940 0.8458 0.033 Uiso 1 1 calc R . .
B9 B 1.3233(3) 0.56782(19) 0.7383(2) 0.0322(7) Uani 1 1 d . . .
H9 H 1.4189 0.5638 0.7720 0.039 Uiso 1 1 calc R . .
B10 B 1.2513(3) 0.6481(2) 0.6798(2) 0.0365(8) Uani 1 1 d . . .
H10 H 1.2978 0.6983 0.6725 0.044 Uiso 1 1 calc R . .
B11 B 1.1192(3) 0.65861(18) 0.6947(2) 0.0301(7) Uani 1 1 d . . .
H11 H 1.0851 0.7139 0.7008 0.036 Uiso 1 1 calc R . .
B12 B 1.2440(3) 0.62347(18) 0.7827(2) 0.0321(7) Uani 1 1 d . . .
H12 H 1.2889 0.6552 0.8449 0.039 Uiso 1 1 calc R . .
C10 C 0.8975(2) 0.65072(16) 0.54462(19) 0.0310(6) Uani 1 1 d . . .
N10 N 0.8406(2) 0.69222(14) 0.49324(18) 0.0369(6) Uani 1 1 d . . .
C11 C 0.7646(2) 0.73837(15) 0.4297(2) 0.0332(6) Uani 1 1 d . . .
C12 C 0.6748(3) 0.77011(18) 0.4475(2) 0.0427(8) Uani 1 1 d . . .
C13 C 0.5975(3) 0.81194(19) 0.3818(3) 0.0492(9) Uani 1 1 d . . .
H13A H 0.5360 0.8348 0.3924 0.059 Uiso 1 1 calc R . .
C14 C 0.6078(3) 0.82106(19) 0.3022(2) 0.0472(8) Uani 1 1 d . . .
H14A H 0.5520 0.8487 0.2571 0.057 Uiso 1 1 calc R . .
C15 C 0.6996(3) 0.79011(18) 0.2864(2) 0.0435(8) Uani 1 1 d . . .
H15A H 0.7069 0.7979 0.2310 0.052 Uiso 1 1 calc R . .
C16 C 0.7803(3) 0.74828(16) 0.3501(2) 0.0336(6) Uani 1 1 d . . .
C17 C 0.6647(5) 0.7587(3) 0.5360(3) 0.0742(14) Uani 1 1 d . . .
H17A H 0.7276 0.7274 0.5730 0.111 Uiso 0.50 1 calc PR . .
H17B H 0.5910 0.7354 0.5272 0.111 Uiso 0.50 1 calc PR . .
H17C H 0.6689 0.8059 0.5653 0.111 Uiso 0.50 1 calc PR . .
H17D H 0.5975 0.7850 0.5373 0.111 Uiso 0.50 1 calc PR . .
H17E H 0.7340 0.7771 0.5831 0.111 Uiso 0.50 1 calc PR . .
H17F H 0.6561 0.7066 0.5451 0.111 Uiso 0.50 1 calc PR . .
C18 C 0.8802(3) 0.71554(19) 0.3345(3) 0.0479(8) Uani 1 1 d . . .
H18A H 0.9277 0.6881 0.3870 0.072 Uiso 0.50 1 calc PR . .
H18B H 0.9262 0.7544 0.3228 0.072 Uiso 0.50 1 calc PR . .
H18C H 0.8522 0.6827 0.2834 0.072 Uiso 0.50 1 calc PR . .
H18D H 0.8764 0.7287 0.2751 0.072 Uiso 0.50 1 calc PR . .
H18E H 0.8779 0.6624 0.3394 0.072 Uiso 0.50 1 calc PR . .
H18F H 0.9519 0.7341 0.3787 0.072 Uiso 0.50 1 calc PR . .
C20 C 0.8662(2) 0.52690(15) 0.62158(17) 0.0259(5) Uani 1 1 d . . .
N20 N 0.78938(19) 0.49106(13) 0.62164(15) 0.0279(5) Uani 1 1 d . . .
C21 C 0.7006(2) 0.44939(16) 0.62989(18) 0.0270(6) Uani 1 1 d . . .
C22 C 0.7186(3) 0.37515(16) 0.6461(2) 0.0335(6) Uani 1 1 d . . .
C23 C 0.6311(3) 0.33607(19) 0.6594(2) 0.0445(8) Uani 1 1 d . . .
H23A H 0.6399 0.2852 0.6708 0.053 Uiso 1 1 calc R . .
C24 C 0.5314(3) 0.3708(2) 0.6562(3) 0.0479(9) Uani 1 1 d . . .
H24A H 0.4728 0.3436 0.6660 0.057 Uiso 1 1 calc R . .
C25 C 0.5166(3) 0.4448(2) 0.6390(2) 0.0434(8) Uani 1 1 d . . .
H25A H 0.4478 0.4677 0.6370 0.052 Uiso 1 1 calc R . .
C26 C 0.6001(2) 0.48565(16) 0.62472(19) 0.0317(6) Uani 1 1 d . . .
C27 C 0.8261(3) 0.33898(19) 0.6476(3) 0.0455(8) Uani 1 1 d . . .
H27A H 0.8232 0.2869 0.6601 0.068 Uiso 0.50 1 calc PR . .
H27B H 0.8926 0.3612 0.6938 0.068 Uiso 0.50 1 calc PR . .
H27C H 0.8329 0.3451 0.5900 0.068 Uiso 0.50 1 calc PR . .
H27D H 0.8759 0.3752 0.6358 0.068 Uiso 0.50 1 calc PR . .
H27E H 0.8065 0.3010 0.6021 0.068 Uiso 0.50 1 calc PR . .
H27F H 0.8663 0.3170 0.7059 0.068 Uiso 0.50 1 calc PR . .
C28 C 0.5847(3) 0.56585(17) 0.6036(2) 0.0428(8) Uani 1 1 d . . .
H28A H 0.6532 0.5849 0.5959 0.064 Uiso 0.50 1 calc PR . .
H28B H 0.5732 0.5917 0.6523 0.064 Uiso 0.50 1 calc PR . .
H28C H 0.5175 0.5731 0.5489 0.064 Uiso 0.50 1 calc PR . .
H28D H 0.5094 0.5815 0.6022 0.064 Uiso 0.50 1 calc PR . .
H28E H 0.5894 0.5748 0.5457 0.064 Uiso 0.50 1 calc PR . .
H28F H 0.6451 0.5934 0.6492 0.064 Uiso 0.50 1 calc PR . .
C30 C 1.0501(2) 0.58598(15) 0.82467(18) 0.0293(6) Uani 1 1 d . . .
N30 N 1.0068(2) 0.58913(13) 0.87486(16) 0.0334(6) Uani 1 1 d . . .
C31 C 0.9649(3) 0.59358(15) 0.94359(19) 0.0304(6) Uani 1 1 d . . .
C32 C 1.0292(3) 0.63301(16) 1.0187(2) 0.0353(7) Uani 1 1 d . . .
C33 C 0.9875(3) 0.63549(18) 1.0861(2) 0.0419(8) Uani 1 1 d . . .
H33A H 1.0278 0.6625 1.1383 0.050 Uiso 1 1 calc R . .
C34 C 0.8876(3) 0.59907(19) 1.0787(2) 0.0462(8) Uani 1 1 d . . .
H34A H 0.8611 0.6007 1.1262 0.055 Uiso 1 1 calc R . .
C35 C 0.8266(3) 0.56078(18) 1.0036(2) 0.0403(7) Uani 1 1 d . . .
H35A H 0.7585 0.5361 1.0000 0.048 Uiso 1 1 calc R . .
C36 C 0.8627(3) 0.55724(16) 0.9324(2) 0.0333(6) Uani 1 1 d . . .
C37 C 1.1397(3) 0.6698(2) 1.0270(3) 0.0534(9) Uani 1 1 d . . .
H37A H 1.1545 0.6619 0.9727 0.080 Uiso 0.50 1 calc PR . .
H37B H 1.2029 0.6493 1.0775 0.080 Uiso 0.50 1 calc PR . .
H37C H 1.1337 0.7222 1.0360 0.080 Uiso 0.50 1 calc PR . .
H37D H 1.1729 0.6937 1.0848 0.080 Uiso 0.50 1 calc PR . .
H37E H 1.1245 0.7063 0.9800 0.080 Uiso 0.50 1 calc PR . .
H37F H 1.1937 0.6334 1.0215 0.080 Uiso 0.50 1 calc PR . .
C38 C 0.79828(12) 0.51561(8) 0.85134(10) 0.0469(8) Uani 1 1 d . . .
H38A H 0.7299 0.4941 0.8569 0.070 Uiso 0.50 1 calc PR . .
H38B H 0.8472 0.4768 0.8433 0.070 Uiso 0.50 1 calc PR . .
H38C H 0.7751 0.5483 0.8001 0.070 Uiso 0.50 1 calc PR . .
H38D H 0.8382 0.5187 0.8100 0.070 Uiso 0.50 1 calc PR . .
H38E H 0.7209 0.5360 0.8235 0.070 Uiso 0.50 1 calc PR . .
H38F H 0.7930 0.4645 0.8668 0.070 Uiso 0.50 1 calc PR . .
C1S C 1.50110(12) 0.59575(8) 1.13185(10) 0.136(6) Uani 0.587(4) 1 d PRD A 1
H1S1 H 1.4729 0.5642 1.1687 0.164 Uiso 0.587(4) 1 calc PR A 1
H1S2 H 1.5859 0.5969 1.1597 0.164 Uiso 0.587(4) 1 calc PR A 1
Cl1 Cl 1.44883(12) 0.68429(8) 1.13259(10) 0.0971(8) Uani 0.587(4) 1 d PRD A 1
Cl2 Cl 1.45983(12) 0.55493(8) 1.02179(10) 0.1292(14) Uani 0.587(4) 1 d PRD . 1
C2S C 1.44883(12) 0.67900(8) 1.13259(10) 0.0971(8) Uani 0.413(4) 1 d PRD A 2
H2S1 H 1.5252 0.6918 1.1771 0.116 Uiso 0.413(4) 1 calc PR A 2
H2S2 H 1.3935 0.6766 1.1627 0.116 Uiso 0.413(4) 1 calc PR A 2
Cl3 Cl 1.40118(12) 0.75120(8) 1.04169(10) 0.0932(13) Uani 0.413(4) 1 d PRD A 2
Cl4 Cl 1.45558(12) 0.59500(8) 1.08519(10) 0.172(4) Uani 0.413(4) 1 d PRD A 2
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
C10 Ni C20 95.20(12) . . ?
C10 Ni B3 167.50(13) . . ?
C20 Ni B3 89.31(12) . . ?
C10 Ni B6 88.46(13) . . ?
C20 Ni B6 157.89(13) . . ?
B3 Ni B6 83.09(13) . . ?
C10 Ni B7 137.48(13) . . ?
C20 Ni B7 105.95(12) . . ?
B3 Ni B7 51.10(12) . . ?
B6 Ni B7 85.31(12) . . ?
C10 Ni B11 95.82(13) . . ?
C20 Ni B11 147.79(12) . . ?
B3 Ni B11 86.38(12) . . ?
B6 Ni B11 52.61(13) . . ?
B7 Ni B11 48.57(12) . . ?
C10 Ni C1 121.35(12) . . ?
C20 Ni C1 115.52(11) . . ?
B3 Ni C1 46.55(11) . . ?
B6 Ni C1 46.04(13) . . ?
B7 Ni C1 82.15(11) . . ?
B11 Ni C1 83.68(12) . . ?
B6 C1 B4 115.2(2) . . ?
B6 C1 B5 64.5(2) . . ?
B4 C1 B5 62.40(19) . . ?
B6 C1 B3 110.1(2) . . ?
B4 C1 B3 64.68(18) . . ?
B5 C1 B3 114.6(2) . . ?
B6 C1 Ni 63.49(14) . . ?
B4 C1 Ni 121.81(18) . . ?
B5 C1 Ni 121.6(2) . . ?
B3 C1 Ni 63.17(13) . . ?
C1 B3 B4 57.27(17) . . ?
C1 B3 B8 104.6(2) . . ?
B4 B3 B8 59.48(17) . . ?
C1 B3 B7 107.9(2) . . ?
B4 B3 B7 106.6(2) . . ?
B8 B3 B7 58.30(17) . . ?
C1 B3 Ni 70.28(15) . . ?
B4 B3 Ni 121.64(19) . . ?
B8 B3 Ni 118.52(18) . . ?
B7 B3 Ni 65.50(14) . . ?
C1 B4 B5 59.07(18) . . ?
C1 B4 B9 105.9(2) . . ?
B5 B4 B9 60.06(19) . . ?
C1 B4 B8 105.8(2) . . ?
B5 B4 B8 107.9(2) . . ?
B9 B4 B8 59.92(18) . . ?
C1 B4 B3 58.05(17) . . ?
B5 B4 B3 106.6(2) . . ?
B9 B4 B3 107.4(2) . . ?
B8 B4 B3 60.26(17) . . ?
C1 B5 B4 58.52(18) . . ?
C1 B5 B9 106.0(2) . . ?
B4 B5 B9 60.71(19) . . ?
C1 B5 B10 104.9(2) . . ?
B4 B5 B10 108.7(2) . . ?
B9 B5 B10 61.1(2) . . ?
C1 B5 B6 57.43(18) . . ?
B4 B5 B6 106.3(2) . . ?
B9 B5 B6 108.4(2) . . ?
B10 B5 B6 59.9(2) . . ?
C1 B6 B10 105.2(2) . . ?
C1 B6 B5 58.06(19) . . ?
B10 B6 B5 59.6(2) . . ?
C1 B6 B11 108.9(2) . . ?
B10 B6 B11 57.88(19) . . ?
B5 B6 B11 107.2(2) . . ?
C1 B6 Ni 70.47(14) . . ?
B10 B6 Ni 117.4(2) . . ?
B5 B6 Ni 122.1(2) . . ?
B11 B6 Ni 64.99(14) . . ?
C30 B7 B11 123.5(2) . . ?
C30 B7 B8 115.6(2) . . ?
B11 B7 B8 110.5(2) . . ?
C30 B7 B12 118.3(2) . . ?
B11 B7 B12 61.31(18) . . ?
B8 B7 B12 60.63(19) . . ?
C30 B7 B3 121.8(2) . . ?
B11 B7 B3 108.2(2) . . ?
B8 B7 B3 60.64(17) . . ?
B12 B7 B3 108.3(2) . . ?
C30 B7 Ni 113.6(2) . . ?
B11 B7 Ni 66.12(15) . . ?
B8 B7 Ni 118.71(18) . . ?
B12 B7 Ni 120.02(19) . . ?
B3 B7 Ni 63.40(14) . . ?
B7 B8 B9 107.5(2) . . ?
B7 B8 B12 60.17(18) . . ?
B9 B8 B12 59.02(19) . . ?
B7 B8 B4 109.5(2) . . ?
B9 B8 B4 59.50(18) . . ?
B12 B8 B4 107.7(2) . . ?
B7 B8 B3 61.06(17) . . ?
B9 B8 B3 107.1(2) . . ?
B12 B8 B3 108.3(2) . . ?
B4 B8 B3 60.25(17) . . ?
B12 B9 B5 109.4(2) . . ?
B12 B9 B4 109.9(2) . . ?
B5 B9 B4 59.2(2) . . ?
B12 B9 B8 60.74(19) . . ?
B5 B9 B8 107.8(2) . . ?
B4 B9 B8 60.58(18) . . ?
B12 B9 B10 59.6(2) . . ?
B5 B9 B10 60.1(2) . . ?
B4 B9 B10 106.8(2) . . ?
B8 B9 B10 106.4(2) . . ?
B12 B10 B11 61.12(19) . . ?
B12 B10 B5 107.9(2) . . ?
B11 B10 B5 112.2(2) . . ?
B12 B10 B6 110.0(2) . . ?
B11 B10 B6 63.36(19) . . ?
B5 B10 B6 60.4(2) . . ?
B12 B10 B9 59.0(2) . . ?
B11 B10 B9 109.1(2) . . ?
B5 B10 B9 58.8(2) . . ?
B6 B10 B9 107.0(2) . . ?
B7 B11 B10 106.4(2) . . ?
B7 B11 B12 60.19(18) . . ?
B10 B11 B12 59.33(19) . . ?
B7 B11 B6 103.8(2) . . ?
B10 B11 B6 58.76(19) . . ?
B12 B11 B6 105.1(2) . . ?
B7 B11 Ni 65.31(14) . . ?
B10 B11 Ni 115.8(2) . . ?
B12 B11 Ni 118.35(19) . . ?
B6 B11 Ni 62.40(14) . . ?
B9 B12 B10 61.5(2) . . ?
B9 B12 B7 107.7(2) . . ?
B10 B12 B7 105.2(2) . . ?
B9 B12 B8 60.24(18) . . ?
B10 B12 B8 107.5(2) . . ?
B7 B12 B8 59.20(17) . . ?
B9 B12 B11 109.8(2) . . ?
B10 B12 B11 59.55(19) . . ?
B7 B12 B11 58.50(17) . . ?
B8 B12 B11 107.1(2) . . ?
N10 C10 Ni 178.6(3) . . ?
C10 N10 C11 175.4(3) . . ?
C12 C11 C16 123.1(3) . . ?
C12 C11 N10 118.7(3) . . ?
C16 C11 N10 118.1(3) . . ?
C13 C12 C11 117.5(3) . . ?
C13 C12 C17 122.2(3) . . ?
C11 C12 C17 120.3(3) . . ?
C14 C13 C12 121.2(3) . . ?
C13 C14 C15 120.4(3) . . ?
C16 C15 C14 120.9(3) . . ?
C15 C16 C11 116.8(3) . . ?
C15 C16 C18 121.5(3) . . ?
C11 C16 C18 121.7(3) . . ?
N20 C20 Ni 179.0(3) . . ?
C20 N20 C21 174.8(3) . . ?
C22 C21 N20 118.4(2) . . ?
C22 C21 C26 123.8(3) . . ?
N20 C21 C26 117.8(3) . . ?
C21 C22 C23 116.9(3) . . ?
C21 C22 C27 121.3(3) . . ?
C23 C22 C27 121.8(3) . . ?
C24 C23 C22 120.6(3) . . ?
C25 C24 C23 120.6(3) . . ?
C26 C25 C24 121.0(3) . . ?
C25 C26 C21 117.2(3) . . ?
C25 C26 C28 121.9(3) . . ?
C21 C26 C28 120.9(3) . . ?
N30 C30 B7 178.7(3) . . ?
C30 N30 C31 174.1(3) . . ?
C32 C31 C36 124.5(3) . . ?
C32 C31 N30 117.6(3) . . ?
C36 C31 N30 117.9(3) . . ?
C33 C32 C31 116.6(3) . . ?
C33 C32 C37 121.7(3) . . ?
C31 C32 C37 121.7(3) . . ?
C32 C33 C34 120.9(3) . . ?
C35 C34 C33 120.8(3) . . ?
C34 C35 C36 121.3(3) . . ?
C31 C36 C35 115.9(3) . . ?
C31 C36 C38 122.3(2) . . ?
C35 C36 C38 121.8(3) . . ?
Cl1 C1S Cl2 114.6 . . ?
C1S Cl2 Cl2 128.17(7) . 3_867 ?
Cl4 C2S Cl3 108.9 . . ?
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 C10 1.819(3) . ?
Ni C20 1.830(3) . ?
Ni B3 2.086(3) . ?
Ni B6 2.089(3) . ?
Ni B7 2.123(3) . ?
Ni B11 2.137(3) . ?
Ni C1 2.201(3) . ?
C1 B6 1.681(5) . ?
C1 B4 1.683(4) . ?
C1 B5 1.692(4) . ?
C1 B3 1.697(4) . ?
B3 B4 1.808(4) . ?
B3 B8 1.808(4) . ?
B3 B7 1.816(4) . ?
B4 B5 1.748(5) . ?
B4 B9 1.775(5) . ?
B4 B8 1.794(5) . ?
B5 B9 1.763(5) . ?
B5 B10 1.787(5) . ?
B5 B6 1.800(5) . ?
B6 B10 1.792(5) . ?
B6 B11 1.873(5) . ?
B7 C30 1.532(4) . ?
B7 B11 1.752(4) . ?
B7 B8 1.765(4) . ?
B7 B12 1.783(5) . ?
B8 B9 1.782(4) . ?
B8 B12 1.791(5) . ?
B9 B12 1.760(5) . ?
B9 B10 1.804(5) . ?
B10 B12 1.771(5) . ?
B10 B11 1.775(5) . ?
B11 B12 1.803(5) . ?
C10 N10 1.159(4) . ?
N10 C11 1.400(4) . ?
C11 C12 1.393(4) . ?
C11 C16 1.395(4) . ?
C12 C13 1.378(5) . ?
C12 C17 1.507(5) . ?
C13 C14 1.360(5) . ?
C14 C15 1.394(5) . ?
C15 C16 1.381(4) . ?
C16 C18 1.496(4) . ?
C20 N20 1.168(3) . ?
N20 C21 1.399(3) . ?
C21 C22 1.390(4) . ?
C21 C26 1.401(4) . ?
C22 C23 1.395(4) . ?
C22 C27 1.497(4) . ?
C23 C24 1.389(5) . ?
C24 C25 1.384(5) . ?
C25 C26 1.379(4) . ?
C26 C28 1.508(4) . ?
C30 N30 1.139(3) . ?
N30 C31 1.406(3) . ?
C31 C32 1.391(4) . ?
C31 C36 1.396(4) . ?
C32 C33 1.382(4) . ?
C32 C37 1.504(5) . ?
C33 C34 1.386(5) . ?
C34 C35 1.369(5) . ?
C35 C36 1.396(4) . ?
C36 C38 1.477(3) . ?
C1S Cl1 1.7546 . ?
C1S Cl2 1.8295 . ?
Cl2 Cl2 2.475(3) 3_867 ?
C2S Cl4 1.7405 . ?
C2S Cl3 1.9087 . ?
