#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/98/4309895.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_4309895
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_moiety         'C23 H32 B10 N Ni O P  C0.50 H Cl '
_chemical_formula_sum            'C23.5 H33 B10 Cl N Ni O P'
_chemical_formula_weight         578.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.440(9)
_cell_angle_beta                 97.678(18)
_cell_angle_gamma                107.274(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7282(15)
_cell_length_b                   12.0324(16)
_cell_length_c                   13.360(3)
_cell_measurement_reflns_used    236
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     1439.0(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.986
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14377
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6514
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0549P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                4465
_reflns_number_total             6514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051115csi20050705_061607_1.cif
_cod_data_source_block           5c
_cod_original_cell_volume        1439.0(4)
_cod_original_formula_sum        'C23.50 H33 B10 Cl N Ni O P'
_cod_database_code               4309895
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.79919(4) 0.65671(3) 0.65229(2) 0.02437(11) Uani 1 1 d . A .
C1 C 0.5939(3) 0.6944(2) 0.6121(2) 0.0320(6) Uani 1 1 d . . .
H1 H 0.4949 0.6148 0.6061 0.038 Uiso 1 1 calc R . .
B3 B 0.6990(4) 0.6944(3) 0.5201(2) 0.0294(7) Uani 1 1 d . A .
H3 H 0.6755 0.6158 0.4533 0.035 Uiso 1 1 calc R . .
B4 B 0.5757(4) 0.7798(3) 0.5281(3) 0.0353(7) Uani 1 1 d . A .
H4 H 0.4749 0.7586 0.4670 0.042 Uiso 1 1 calc R . .
B5 B 0.5776(4) 0.8289(3) 0.6594(3) 0.0359(7) Uani 1 1 d . A .
H5 H 0.4786 0.8424 0.6870 0.043 Uiso 1 1 calc R . .
B6 B 0.6978(3) 0.7697(3) 0.7283(2) 0.0288(7) Uani 1 1 d . . .
H6 H 0.6723 0.7417 0.8012 0.035 Uiso 1 1 calc R . .
B7 B 0.8873(3) 0.7992(2) 0.5779(2) 0.0268(6) Uani 1 1 d . . .
B8 B 0.7563(4) 0.8460(3) 0.5056(3) 0.0334(7) Uani 1 1 d . A .
H8 H 0.7729 0.8665 0.4287 0.040 Uiso 1 1 calc R . .
B9 B 0.6817(4) 0.9290(3) 0.5950(3) 0.0372(8) Uani 1 1 d . . .
H9 H 0.6509 1.0077 0.5794 0.045 Uiso 1 1 calc R A .
B10 B 0.7597(4) 0.9218(3) 0.7222(3) 0.0345(7) Uani 1 1 d . A .
H10 H 0.7803 0.9943 0.7935 0.041 Uiso 1 1 calc R . .
B11 B 0.8897(3) 0.8452(2) 0.7107(2) 0.0275(6) Uani 1 1 d . A .
H11 H 0.9928 0.8714 0.7708 0.033 Uiso 1 1 calc R . .
B12 B 0.8668(4) 0.9404(3) 0.6248(3) 0.0328(7) Uani 1 1 d . A .
H12 H 0.9541 1.0269 0.6282 0.039 Uiso 1 1 calc R . .
C2 C 0.8025(3) 0.5243(2) 0.5731(2) 0.0316(6) Uani 1 1 d . . .
O2 O 0.8091(2) 0.44077(17) 0.51940(15) 0.0453(5) Uani 1 1 d . A .
P P 0.87208(7) 0.60935(5) 0.79824(5) 0.02333(15) Uani 1 1 d . . .
C11 C 1.0669(3) 0.6260(2) 0.8223(2) 0.0286(6) Uani 1 1 d . A .
C12 C 1.1385(3) 0.6177(2) 0.7394(2) 0.0382(7) Uani 1 1 d . . .
H12A H 1.0871 0.6081 0.6710 0.046 Uiso 1 1 calc R A .
C13 C 1.2831(4) 0.6234(3) 0.7556(3) 0.0529(9) Uani 1 1 d . A .
H13A H 1.3305 0.6165 0.6981 0.064 Uiso 1 1 calc R . .
C14 C 1.3607(4) 0.6389(3) 0.8547(3) 0.0535(9) Uani 1 1 d . . .
H14A H 1.4605 0.6421 0.8653 0.064 Uiso 1 1 calc R A .
C15 C 1.2920(4) 0.6497(3) 0.9376(3) 0.0510(8) Uani 1 1 d . A .
H15A H 1.3452 0.6629 1.0061 0.061 Uiso 1 1 calc R . .
C16 C 1.1453(3) 0.6412(3) 0.9215(2) 0.0398(7) Uani 1 1 d . . .
H16A H 1.0976 0.6459 0.9790 0.048 Uiso 1 1 calc R A .
C21 C 0.7800(3) 0.4499(2) 0.78830(18) 0.0262(6) Uani 1 1 d . A .
C22 C 0.8558(3) 0.3731(2) 0.8101(2) 0.0343(6) Uani 1 1 d . . .
H22A H 0.9595 0.4031 0.8326 0.041 Uiso 1 1 calc R A .
C23 C 0.7803(4) 0.2528(2) 0.7992(2) 0.0468(8) Uani 1 1 d . A .
H23A H 0.8331 0.2003 0.8126 0.056 Uiso 1 1 calc R . .
C24 C 0.6305(4) 0.2087(3) 0.7694(2) 0.0475(8) Uani 1 1 d . . .
H24A H 0.5796 0.1264 0.7634 0.057 Uiso 1 1 calc R A .
C25 C 0.5529(4) 0.2847(3) 0.7477(2) 0.0422(7) Uani 1 1 d . A .
H25A H 0.4489 0.2545 0.7274 0.051 Uiso 1 1 calc R . .
C26 C 0.6281(3) 0.4048(2) 0.7559(2) 0.0345(6) Uani 1 1 d . . .
H26A H 0.5755 0.4563 0.7393 0.041 Uiso 1 1 calc R A .
C31 C 0.8473(3) 0.6811(2) 0.92475(19) 0.0270(6) Uani 1 1 d . A .
C32 C 0.7463(3) 0.6207(3) 0.9762(2) 0.0408(7) Uani 1 1 d . . .
H32A H 0.6868 0.5401 0.9457 0.049 Uiso 1 1 calc R A .
C33 C 0.7311(4) 0.6772(3) 1.0725(3) 0.0582(10) Uani 1 1 d . A .
H33A H 0.6627 0.6344 1.1080 0.070 Uiso 1 1 calc R . .
C34 C 0.8139(4) 0.7940(3) 1.1167(2) 0.0550(9) Uani 1 1 d . . .
H34A H 0.8020 0.8325 1.1821 0.066 Uiso 1 1 calc R A .
C35 C 0.9145(4) 0.8556(3) 1.0659(2) 0.0484(8) Uani 1 1 d . A .
H35A H 0.9723 0.9367 1.0964 0.058 Uiso 1 1 calc R . .
C36 C 0.9317(3) 0.7998(2) 0.9707(2) 0.0376(7) Uani 1 1 d . . .
H36A H 1.0017 0.8428 0.9363 0.045 Uiso 1 1 calc R A .
N N 1.0176(11) 0.7902(6) 0.5216(6) 0.0295(13) Uani 0.741(9) 1 d P A 1
C3 C 1.1527(6) 0.8423(4) 0.5560(4) 0.0405(14) Uani 0.741(9) 1 d P A 1
H3A H 1.2173 0.8296 0.5111 0.049 Uiso 0.741(9) 1 calc PR A 1
C4 C 1.2197(5) 0.9217(4) 0.6602(4) 0.0439(14) Uani 0.741(9) 1 d P A 1
H4A H 1.3268 0.9496 0.6683 0.066 Uiso 0.741(9) 1 calc PR A 1
H4B H 1.1918 0.8775 0.7132 0.066 Uiso 0.741(9) 1 calc PR A 1
H4C H 1.1848 0.9907 0.6682 0.066 Uiso 0.741(9) 1 calc PR A 1
C5 C 0.9750(7) 0.7141(5) 0.4143(3) 0.0412(14) Uani 0.741(9) 1 d P A 1
H5A H 1.0636 0.7151 0.3865 0.062 Uiso 0.741(9) 1 calc PR A 1
H5B H 0.9137 0.7451 0.3702 0.062 Uiso 0.741(9) 1 calc PR A 1
H5C H 0.9198 0.6318 0.4152 0.062 Uiso 0.741(9) 1 calc PR A 1
N1A N 1.023(5) 0.809(3) 0.539(3) 0.054(3) Uani 0.259(9) 1 d P A 2
C4A C 0.935(2) 0.7072(15) 0.3671(14) 0.054(3) Uani 0.259(9) 1 d P A 2
H4AA H 0.9790 0.6790 0.3098 0.080 Uiso 0.259(9) 1 calc PR A 2
H4AB H 0.8842 0.7612 0.3469 0.080 Uiso 0.259(9) 1 calc PR A 2
H4AC H 0.8649 0.6386 0.3829 0.080 Uiso 0.259(9) 1 calc PR A 2
C3A C 1.045(2) 0.7680(14) 0.4546(15) 0.054(3) Uani 0.259(9) 1 d P A 2
H3AA H 1.1441 0.7780 0.4482 0.064 Uiso 0.259(9) 1 calc PR A 2
C5A C 1.175(2) 0.8727(17) 0.6127(15) 0.054(3) Uani 0.259(9) 1 d P A 2
H5AA H 1.2530 0.8666 0.5744 0.080 Uiso 0.259(9) 1 calc PR A 2
H5AB H 1.1817 0.8341 0.6710 0.080 Uiso 0.259(9) 1 calc PR A 2
H5AC H 1.1876 0.9572 0.6392 0.080 Uiso 0.259(9) 1 calc PR A 2
C40 C 0.5458(13) 0.9751(11) 0.9517(7) 0.127(5) Uani 0.50 1 d PD . .
H40A H 0.5373 0.8911 0.9227 0.152 Uiso 0.50 1 calc PR . .
H40B H 0.6061 1.0254 0.9120 0.152 Uiso 0.50 1 calc PR . .
Cl Cl 0.3699(3) 0.9875(2) 0.9317(2) 0.1940(10) 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
B B 0.0013 0.0007 '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'
C C 0.0033 0.0016 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
C2 Ni B3 88.49(12) . . ?
C2 Ni B6 154.81(13) . . ?
B3 Ni B6 82.67(12) . . ?
C2 Ni B11 150.01(12) . . ?
B3 Ni B11 86.11(12) . . ?
B6 Ni B11 52.98(12) . . ?
C2 Ni B7 106.84(12) . . ?
B3 Ni B7 51.79(12) . . ?
B6 Ni B7 86.02(11) . . ?
B11 Ni B7 48.43(11) . . ?
C2 Ni C1 113.12(12) . . ?
B3 Ni C1 46.68(11) . . ?
B6 Ni C1 45.60(11) . . ?
B11 Ni C1 83.79(11) . . ?
B7 Ni C1 83.36(11) . . ?
C2 Ni P 93.64(9) . . ?
B3 Ni P 171.37(9) . . ?
B6 Ni P 91.97(9) . . ?
B11 Ni P 96.09(9) . . ?
B7 Ni P 134.85(9) . . ?
C1 Ni P 125.15(7) . . ?
B6 C1 B4 114.7(2) . . ?
B6 C1 B5 64.06(18) . . ?
B4 C1 B5 62.32(18) . . ?
B6 C1 B3 110.5(2) . . ?
B4 C1 B3 64.26(18) . . ?
B5 C1 B3 114.3(2) . . ?
B6 C1 Ni 64.20(13) . . ?
B4 C1 Ni 121.65(18) . . ?
B5 C1 Ni 121.82(18) . . ?
B3 C1 Ni 63.37(14) . . ?
C1 B3 B8 104.8(2) . . ?
C1 B3 B4 57.30(17) . . ?
B8 B3 B4 59.78(17) . . ?
C1 B3 B7 108.8(2) . . ?
B8 B3 B7 58.30(17) . . ?
B4 B3 B7 107.4(2) . . ?
C1 B3 Ni 69.94(14) . . ?
B8 B3 Ni 118.40(19) . . ?
B4 B3 Ni 121.40(19) . . ?
B7 B3 Ni 65.87(13) . . ?
C1 B4 B5 59.11(17) . . ?
C1 B4 B9 105.8(2) . . ?
B5 B4 B9 60.01(19) . . ?
C1 B4 B8 105.9(2) . . ?
B5 B4 B8 108.1(2) . . ?
B9 B4 B8 60.00(18) . . ?
C1 B4 B3 58.43(17) . . ?
B5 B4 B3 107.1(2) . . ?
B9 B4 B3 107.4(2) . . ?
B8 B4 B3 60.05(17) . . ?
C1 B5 B4 58.57(17) . . ?
C1 B5 B9 106.1(2) . . ?
B4 B5 B9 60.95(19) . . ?
C1 B5 B6 57.37(16) . . ?
B4 B5 B6 106.2(2) . . ?
B9 B5 B6 108.1(2) . . ?
C1 B5 B10 104.5(2) . . ?
B4 B5 B10 108.5(2) . . ?
B9 B5 B10 60.81(19) . . ?
B6 B5 B10 59.57(18) . . ?
C1 B6 B10 106.0(2) . . ?
C1 B6 B5 58.57(17) . . ?
B10 B6 B5 60.28(18) . . ?
C1 B6 B11 108.5(2) . . ?
B10 B6 B11 58.14(17) . . ?
B5 B6 B11 107.7(2) . . ?
C1 B6 Ni 70.20(14) . . ?
B10 B6 Ni 117.09(19) . . ?
B5 B6 Ni 122.34(19) . . ?
B11 B6 Ni 64.16(12) . . ?
N1A B7 N 9.8(16) . . ?
N1A B7 B11 121.4(15) . . ?
N B7 B11 129.4(4) . . ?
N1A B7 B8 115.8(15) . . ?
N B7 B8 113.3(4) . . ?
B11 B7 B8 108.8(2) . . ?
N1A B7 B12 113.0(12) . . ?
N B7 B12 120.8(3) . . ?
B11 B7 B12 61.22(17) . . ?
B8 B7 B12 59.79(17) . . ?
N1A B7 B3 129.0(14) . . ?
N B7 B3 119.2(3) . . ?
B11 B7 B3 105.7(2) . . ?
B8 B7 B3 59.22(17) . . ?
B12 B7 B3 105.8(2) . . ?
N1A B7 Ni 120.0(14) . . ?
N B7 Ni 116.1(3) . . ?
B11 B7 Ni 64.94(13) . . ?
B8 B7 Ni 116.03(18) . . ?
B12 B7 Ni 118.04(18) . . ?
B3 B7 Ni 62.34(13) . . ?
B12 B8 B7 60.11(17) . . ?
B12 B8 B9 58.93(18) . . ?
B7 B8 B9 108.3(2) . . ?
B12 B8 B4 107.8(2) . . ?
B7 B8 B4 111.1(2) . . ?
B9 B8 B4 59.60(19) . . ?
B12 B8 B3 108.6(2) . . ?
B7 B8 B3 62.48(17) . . ?
B9 B8 B3 107.1(2) . . ?
B4 B8 B3 60.16(18) . . ?
B12 B9 B5 109.9(2) . . ?
B12 B9 B4 109.5(2) . . ?
B5 B9 B4 59.05(18) . . ?
B12 B9 B8 60.22(18) . . ?
B5 B9 B8 107.6(2) . . ?
B4 B9 B8 60.40(18) . . ?
B12 B9 B10 60.19(19) . . ?
B5 B9 B10 60.21(19) . . ?
B4 B9 B10 106.5(2) . . ?
B8 B9 B10 106.4(2) . . ?
B6 B10 B12 110.3(2) . . ?
B6 B10 B11 64.18(17) . . ?
B12 B10 B11 60.81(17) . . ?
B6 B10 B5 60.15(18) . . ?
B12 B10 B5 107.7(2) . . ?
B11 B10 B5 112.5(2) . . ?
B6 B10 B9 107.1(2) . . ?
B12 B10 B9 58.69(18) . . ?
B11 B10 B9 108.8(2) . . ?
B5 B10 B9 58.98(19) . . ?
B7 B11 B10 107.5(2) . . ?
B7 B11 B12 60.04(16) . . ?
B10 B11 B12 59.54(17) . . ?
B7 B11 B6 105.7(2) . . ?
B10 B11 B6 57.68(17) . . ?
B12 B11 B6 104.3(2) . . ?
B7 B11 Ni 66.62(13) . . ?
B10 B11 Ni 115.48(19) . . ?
B12 B11 Ni 118.49(19) . . ?
B6 B11 Ni 62.85(12) . . ?
B9 B12 B8 60.85(19) . . ?
B9 B12 B10 61.13(19) . . ?
B8 B12 B10 107.6(2) . . ?
B9 B12 B7 109.8(2) . . ?
B8 B12 B7 60.10(17) . . ?
B10 B12 B7 106.6(2) . . ?
B9 B12 B11 109.9(2) . . ?
B8 B12 B11 107.1(2) . . ?
B10 B12 B11 59.65(17) . . ?
B7 B12 B11 58.74(16) . . ?
O2 C2 Ni 177.0(3) . . ?
C11 P C21 103.90(12) . . ?
C11 P C31 102.81(12) . . ?
C21 P C31 103.19(12) . . ?
C11 P Ni 112.94(9) . . ?
C21 P Ni 109.62(9) . . ?
C31 P Ni 122.50(8) . . ?
C12 C11 C16 118.5(3) . . ?
C12 C11 P 119.7(2) . . ?
C16 C11 P 121.7(2) . . ?
C13 C12 C11 120.4(3) . . ?
C12 C13 C14 120.8(3) . . ?
C15 C14 C13 119.3(3) . . ?
C14 C15 C16 120.2(3) . . ?
C15 C16 C11 120.7(3) . . ?
C22 C21 C26 119.3(2) . . ?
C22 C21 P 122.7(2) . . ?
C26 C21 P 117.97(19) . . ?
C23 C22 C21 120.1(3) . . ?
C24 C23 C22 120.6(3) . . ?
C23 C24 C25 119.9(3) . . ?
C26 C25 C24 119.8(3) . . ?
C25 C26 C21 120.2(3) . . ?
C32 C31 C36 118.6(2) . . ?
C32 C31 P 121.7(2) . . ?
C36 C31 P 119.7(2) . . ?
C31 C32 C33 120.3(3) . . ?
C34 C33 C32 120.6(3) . . ?
C33 C34 C35 119.7(3) . . ?
C34 C35 C36 120.2(3) . . ?
C35 C36 C31 120.6(3) . . ?
C3 N C5 116.3(6) . . ?
C3 N B7 127.6(6) . . ?
C5 N B7 116.1(7) . . ?
N C3 C4 125.5(5) . . ?
C3A N1A B7 132(4) . . ?
C3A N1A C5A 107(3) . . ?
B7 N1A C5A 121(2) . . ?
N1A C3A C4A 124(3) . . ?
Cl C40 Cl 115.7(6) 2_677 . ?
C40 Cl C40 64.3(6) 2_677 . ?
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 C2 1.757(3) . ?
Ni B3 2.090(3) . ?
Ni B6 2.101(3) . ?
Ni B11 2.125(3) . ?
Ni B7 2.154(3) . ?
Ni C1 2.196(3) . ?
Ni P 2.2142(8) . ?
C1 B6 1.668(4) . ?
C1 B4 1.680(4) . ?
C1 B5 1.689(4) . ?
C1 B3 1.701(4) . ?
B3 B8 1.796(4) . ?
B3 B4 1.798(5) . ?
B3 B7 1.854(4) . ?
B4 B5 1.743(5) . ?
B4 B9 1.777(5) . ?
B4 B8 1.791(5) . ?
B5 B9 1.761(5) . ?
B5 B6 1.781(4) . ?
B5 B10 1.783(5) . ?
B6 B10 1.770(4) . ?
B6 B11 1.885(4) . ?
B7 N1A 1.46(4) . ?
B7 N 1.578(9) . ?
B7 B11 1.755(4) . ?
B7 B8 1.779(4) . ?
B7 B12 1.779(4) . ?
B8 B12 1.773(5) . ?
B8 B9 1.784(5) . ?
B9 B12 1.750(5) . ?
B9 B10 1.794(5) . ?
B10 B12 1.777(5) . ?
B10 B11 1.779(4) . ?
B11 B12 1.800(4) . ?
C2 O2 1.149(3) . ?
P C11 1.824(3) . ?
P C21 1.832(2) . ?
P C31 1.834(2) . ?
C11 C12 1.389(4) . ?
C11 C16 1.389(4) . ?
C12 C13 1.374(4) . ?
C13 C14 1.385(5) . ?
C14 C15 1.374(5) . ?
C15 C16 1.385(4) . ?
C21 C22 1.388(4) . ?
C21 C26 1.391(4) . ?
C22 C23 1.386(4) . ?
C23 C24 1.369(5) . ?
C24 C25 1.391(4) . ?
C25 C26 1.389(4) . ?
C31 C32 1.380(4) . ?
C31 C36 1.394(4) . ?
C32 C33 1.390(4) . ?
C33 C34 1.368(5) . ?
C34 C35 1.377(5) . ?
C35 C36 1.382(4) . ?
N C3 1.256(12) . ?
N C5 1.486(9) . ?
C3 C4 1.477(7) . ?
N1A C3A 1.22(3) . ?
N1A C5A 1.55(4) . ?
C4A C3A 1.39(3) . ?
C40 Cl 1.577(9) 2_677 ?
C40 Cl 1.751(11) . ?
Cl C40 1.577(10) 2_677 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B7 N C3 C4 2.2(10) . . . . ?
C5 N C3 C4 -179.8(5) . . . . ?
B7 N1A C3A C4A 8(5) . . . . ?
C5A N1A C3A C4A -178.2(16) . . . . ?
