#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:50:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178703 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/14/4081429.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_4081429
loop_
_publ_author_name
'Kruckenberg, Achim'
'Wadepohl, Hubert'
'Gade, Lutz H.'
_publ_section_title
;
 Bis(diisopropylphosphinomethyl)amine Nickel(II) and Nickel(0) Complexes:
 Coordination Chemistry, Reactivity, and Catalytic Decarbonylative C--H
 Arylation of Benzoxazole
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              5153
_journal_paper_doi               10.1021/om400711d
_journal_volume                  32
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C15 H35 Cl2 N Ni P2, 0.5(C2 H4 Cl4)'
_chemical_formula_sum            'C16 H37 Cl4 N Ni P2'
_chemical_formula_weight         505.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_ak44b
_audit_creation_date
;
'Tue Nov 27 11:28:11 2012'
;
_audit_update_record             'Wed Jul  3 11:49:51 CEST 2013'
_cell_angle_alpha                90
_cell_angle_beta                 104.1087(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.45240(7)
_cell_length_b                   14.56303(8)
_cell_length_c                   7.24125(4)
_cell_measurement_reflns_used    35903
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      32.3120
_cell_measurement_theta_min      3.3313
_cell_volume                     1171.277(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
'encif (Wadepohl, 2009-13); encifer 1.4 (CCDC, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXD (Sheldrick, 2000-2008)'
_diffrn_ambient_temperature      110(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9241
_diffrn_detector_type            'Agilent EOS'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
  1 omega  -43.00   56.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -77.0000    0.0000 198

  2 omega  -44.00   59.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -80.0000  168.7748 206

  3 omega    3.00   97.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000   90.0000 188

  4 omega    6.00   96.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   57.0000 -150.0000 180

  5 omega   -3.00   97.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000  -90.0000 200

  6 omega  -43.00   54.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -77.0000   90.0000 194

  7 omega   -1.00   97.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000    0.0000 196

  8 omega  -44.00   59.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -80.0000  -99.8871 206

  9 omega  -48.00   -2.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.0224  -38.0000   60.0000 92

 10 omega  -42.00   48.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -57.0000   60.0000 180

 11 omega  -42.00   48.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -57.0000 -120.0000 180

 12 omega   -3.00   97.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000 -150.0000 200

 13 omega    6.00   96.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   57.0000  -60.0000 180

 14 omega  -43.00   57.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -77.0000  -30.0000 200

 15 omega    6.00   96.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   57.0000  120.0000 180

 16 omega    6.00   96.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   57.0000   30.0000 180

 17 omega  -43.00   57.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -77.0000 -150.0000 200

 18 omega  -43.00   57.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -77.0000   90.0000 200

 19 omega    1.00   99.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   38.0000  -60.0000 196

 20 omega   -3.00   97.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000   60.0000 200

 21 omega  -43.00   57.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662  -77.0000   16.7884 200

 22 omega   -3.00   97.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   77.0000 -120.0000 200

 23 omega  -59.00   24.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.0224   80.0000  -69.8629 166

 24 omega    6.00   96.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662   57.0000 -180.0000 180

 25 omega  -46.00  100.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662    0.0000  120.0000 292

 26 omega  -46.00  100.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662    0.0000  240.0000 292

 27 omega  -46.00  100.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8662    0.0000    0.0000 292

 28 omega -100.00  -14.00   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.0224    0.0000    0.0000 172

;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_UB_11      -0.0607927000
_diffrn_orient_matrix_UB_12      -0.0115982000
_diffrn_orient_matrix_UB_13      -0.0421565000
_diffrn_orient_matrix_UB_21      0.0175613000
_diffrn_orient_matrix_UB_22      -0.0192230000
_diffrn_orient_matrix_UB_23      -0.0790998000
_diffrn_orient_matrix_UB_31      0.0085092000
_diffrn_orient_matrix_UB_32      -0.0432348000
_diffrn_orient_matrix_UB_33      0.0465272000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0089
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            41451
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.385
_diffrn_reflns_theta_min         3.338
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       irregular
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.3009
_exptl_crystal_size_mid          0.2020
_exptl_crystal_size_min          0.1903
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 2039 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.001(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         4200
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0147
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0183P)²+0.4659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0367
_refine_ls_wR_factor_ref         0.0367
_reflns_Friedel_coverage         0.969
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                4179
_reflns_number_total             4200
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om400711d_si_002.cif
_cod_data_source_block           ga_ak44b
_cod_original_cell_volume        1171.278(12)
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               4081429
#BEGIN Tags that were not found in dictionaries:
_audit_block_refno               1647
_audit_block_usercomment         AK578
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H21A,H21B} of C21, {H1A,H1B} of C1
 At 1.5 times of:
  All C(H,H,H) groups, {H15A,H15B} of C15
2. Others
 Fixed Sof: H21A(0.5) H21B(0.5)
3.a Idealised Me refined as rotating group with stretchable bonds:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_shelx_estimated_absorpt_t_max   0.871
_shelx_estimated_absorpt_t_min   0.871
_cell_oxdiff_length_a            11.45376(10)
_cell_oxdiff_length_b            14.55979(10)
_cell_oxdiff_length_c            7.24139(5)
_cell_oxdiff_angle_alpha         89.9763(6)
_cell_oxdiff_angle_beta          104.0891(7)
_cell_oxdiff_angle_gamma         89.9988(6)
_cell_oxdiff_volume              1171.278(16)
_cell_oxdiff_measurement_reflns_used 35903
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_theta     30.44
_reflns_odcompleteness_iscentric 1
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni Ni -0.66140(2) -0.5000 -0.60510(3) 0.01015(4) Uani 1 2 d S T P
Cl1 Cl -0.73786(3) -0.60796(2) -0.45462(4) 0.01654(6) Uani 1 1 d . . .
Cl11 Cl -0.09958(7) -0.5000 -0.27915(12) 0.0615(3) Uani 1 2 d S T P
Cl12 Cl -0.09248(7) -0.5000 -0.67938(12) 0.05080(19) Uani 1 2 d S T P
P1 P -0.59799(3) -0.38840(2) -0.75596(4) 0.01078(6) Uani 1 1 d . . .
N N -0.46275(14) -0.5000 -0.9358(2) 0.0130(2) Uani 1 2 d S T P
C1 C -0.53799(11) -0.41756(9) -0.96251(17) 0.0146(2) Uani 1 1 d . . .
H1A H -0.6046(17) -0.4206(14) -1.075(3) 0.018 Uiso 1 1 d . U .
H1B H -0.4920(19) -0.3672(15) -0.979(3) 0.018 Uiso 1 1 d . U .
C3 C -0.47556(11) -0.31425(8) -0.61778(17) 0.0146(2) Uani 1 1 d . . .
H3 H -0.4666(18) -0.2695(14) -0.717(3) 0.018 Uiso 1 1 d . U .
C4 C -0.50556(14) -0.26092(11) -0.4532(2) 0.0242(3) Uani 1 1 d . . .
H4A H -0.5183(13) -0.3045(6) -0.3553(17) 0.036 Uiso 1 1 calc R U .
H4B H -0.5796(13) -0.2245(9) -0.5014(7) 0.036 Uiso 1 1 calc R U .
H4C H -0.4382(10) -0.2193(10) -0.3966(15) 0.036 Uiso 1 1 calc R U .
C5 C -0.35926(12) -0.36876(10) -0.5469(2) 0.0197(2) Uani 1 1 d . . .
H5A H -0.3373(7) -0.3976(9) -0.6535(14) 0.029 Uiso 1 1 calc R U .
H5B H -0.3713(4) -0.4152(8) -0.4584(19) 0.029 Uiso 1 1 calc R U .
H5C H -0.2957(9) -0.3278(6) -0.4839(19) 0.029 Uiso 1 1 calc R U .
C6 C -0.72274(12) -0.30982(9) -0.86547(17) 0.0165(2) Uani 1 1 d . . .
H6 H -0.7435(19) -0.2788(14) -0.761(3) 0.020 Uiso 1 1 d . U .
C7 C -0.83328(13) -0.36534(11) -0.9693(2) 0.0225(3) Uani 1 1 d . . .
H7A H -0.8586(8) -0.4056(9) -0.8791(12) 0.034 Uiso 1 1 calc R U .
H7B H -0.8127(5) -0.4020(9) -1.0690(18) 0.034 Uiso 1 1 calc R U .
H7C H -0.8985(9) -0.3236(5) -1.0255(19) 0.034 Uiso 1 1 calc R U .
C8 C -0.68798(14) -0.23794(10) -0.9971(2) 0.0229(3) Uani 1 1 d . . .
H8A H -0.6673(14) -0.2684(4) -1.103(2) 0.034 Uiso 1 1 calc R U .
H8B H -0.6196(14) -0.2030(8) -0.9272(11) 0.034 Uiso 1 1 calc R U .
H8C H -0.7552(10) -0.1970(9) -1.0438(18) 0.034 Uiso 1 1 calc R U .
C15 C -0.3903(2) -0.5000 -1.0773(3) 0.0240(4) Uani 1 2 d S T P
H15A H -0.338(2) -0.4456(17) -1.065(3) 0.036 Uiso 1 1 d . U .
H15B H -0.439(3) -0.5000 -1.216(6) 0.036 Uiso 1 2 d S U P
C21 C -0.0094(2) -0.5000 -0.4392(5) 0.0354(6) Uani 1 2 d S T P
H21A H 0.030(6) -0.546(5) -0.465(7) 0.042 Uiso 0.5 1 d . U P
H21B H 0.044(6) -0.447(5) -0.401(7) 0.042 Uiso 0.5 1 d . U P
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 -17 -6 0.1339 2.0000 -17.0000 -6.0000 0.3285 0.8365 0.4728
-12 13 3 0.1227 -12.0000 13.0000 3.0000 0.4523 -0.6979 -0.5246
-14 4 6 0.1031 -14.0000 4.0000 6.0000 0.5518 -0.7973 -0.0129
-11 -15 3 0.0894 -11.0000 -15.0000 3.0000 0.7162 -0.1421 0.6945
-15 -8 1 0.0940 -15.0000 -8.0000 1.0000 0.9625 -0.1887 0.2648
-11 4 -5 0.1044 -11.0000 4.0000 -5.0000 0.8331 0.1254 -0.4992
7 18 -2 0.1337 7.0000 18.0000 -2.0000 -0.5500 -0.0649 -0.8117
5 14 -7 0.1057 5.0000 14.0000 -7.0000 -0.1712 0.3724 -0.8884
10 7 -9 0.1249 10.0000 7.0000 -9.0000 -0.3097 0.7530 -0.6363
-11 -13 6 0.0761 -11.0000 -13.0000 6.0000 0.5666 -0.4179 0.7476
-14 -6 5 0.0859 -14.0000 -6.0000 5.0000 0.7099 -0.5260 0.3729
-12 13 2 0.1247 -12.0000 13.0000 2.0000 0.4944 -0.6188 -0.5711
6 16 -6 0.1030 6.0000 16.0000 -6.0000 -0.2974 0.2724 -0.9199
-6 -16 6 0.1030 -6.0000 -16.0000 6.0000 0.2974 -0.2724 0.9199
0 -14 7 0.1024 -0.0000 -14.0000 7.0000 -0.1327 -0.2846 0.9310
12 -4 5 0.0841 12.0000 -4.0000 5.0000 -0.8939 -0.1079 0.5077
11 14 0 0.0984 11.0000 14.0000 -0.0000 -0.8311 -0.0759 -0.5117
1 11 -8 0.1052 1.0000 11.0000 -8.0000 0.1489 0.4389 -0.8393
-9 7 9 0.1110 -9.0000 7.0000 9.0000 0.0865 -1.0045 0.0395
11 -14 -2 0.1230 11.0000 -14.0000 -2.0000 -0.4220 0.6205 0.6058
14 -5 -6 0.1265 14.0000 -5.0000 -6.0000 -0.5402 0.8166 0.0561
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
Cl1 Ni Cl1 90.615(19) . 2_545
P1 Ni Cl1 175.961(17) 2_545 2_545
P1 Ni Cl1 86.396(10) . 2_545
P1 Ni Cl1 86.396(10) 2_545 .
P1 Ni Cl1 175.962(16) . .
P1 Ni P1 96.457(19) . 2_545
C1 P1 Ni 118.11(4) . .
C1 P1 C3 100.92(6) . .
C1 P1 C6 101.33(6) . .
C3 P1 Ni 117.62(4) . .
C6 P1 Ni 111.04(5) . .
C6 P1 C3 105.89(6) . .
C1 N C1 110.31(14) . 2_545
C1 N C15 108.82(9) 2_545 .
C1 N C15 108.82(9) . .
P1 C1 H1A 108.7(12) . .
P1 C1 H1B 104.9(13) . .
N C1 P1 113.97(9) . .
N C1 H1A 113.0(12) . .
N C1 H1B 109.4(13) . .
H1A C1 H1B 106.4(17) . .
P1 C3 H3 101.0(12) . .
C4 C3 P1 115.56(9) . .
C4 C3 H3 108.1(12) . .
C5 C3 P1 111.14(9) . .
C5 C3 H3 110.4(11) . .
C5 C3 C4 110.17(11) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
P1 C6 H6 105.5(12) . .
C7 C6 P1 110.02(9) . .
C7 C6 H6 107.5(13) . .
C8 C6 P1 113.48(9) . .
C8 C6 H6 108.8(12) . .
C8 C6 C7 111.30(11) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N C15 H15A 111.7(14) . .
N C15 H15B 115(2) . .
H15A C15 H15B 105.3(18) . .
Cl11 C21 Cl12 113.13(14) . .
Cl11 C21 H21A 126(4) . .
Cl11 C21 H21B 104(4) . .
Cl12 C21 H21A 89(3) . .
Cl12 C21 H21B 115(3) . .
H21A C21 H21B 110(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni Cl1 2.2117(4) 2_545
Ni Cl1 2.2117(4) .
Ni P1 2.1792(4) 2_545
Ni P1 2.1792(4) .
Cl11 C21 1.731(3) .
Cl12 C21 1.767(3) .
P1 C1 1.8413(12) .
P1 C3 1.8572(13) .
P1 C6 1.8513(13) .
N C1 1.4630(15) 2_545
N C1 1.4629(15) .
N C15 1.467(2) .
C1 H1A 0.973(19) .
C1 H1B 0.93(2) .
C3 H3 0.99(2) .
C3 C4 1.5301(18) .
C3 C5 1.5279(18) .
C4 H4A 0.988(13) .
C4 H4B 0.988(13) .
C4 H4C 0.988(13) .
C5 H5A 0.965(12) .
C5 H5B 0.965(12) .
C5 H5C 0.965(12) .
C6 H6 0.96(2) .
C6 C7 1.535(2) .
C6 C8 1.532(2) .
C7 H7A 0.972(12) .
C7 H7B 0.972(12) .
C7 H7C 0.972(12) .
C8 H8A 0.967(14) .
C8 H8B 0.967(14) .
C8 H8C 0.967(14) .
C15 H15A 0.98(2) .
C15 H15B 1.02(4) .
C21 H21A 0.85(7) .
C21 H21B 0.99(7) .
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
Ni P1 C1 N -40.57(11) .
Ni P1 C3 C4 -61.82(11) .
Ni P1 C3 C5 64.68(10) .
Ni P1 C6 C7 -46.30(10) .
Ni P1 C6 C8 -171.73(8) .
C1 P1 C3 C4 168.20(10) .
C1 P1 C3 C5 -65.31(10) .
C1 P1 C6 C7 80.00(10) .
C1 P1 C6 C8 -45.44(11) .
C1 N C1 P1 78.65(14) 2_545
C3 P1 C1 N 89.10(10) .
C3 P1 C6 C7 -175.05(9) .
C3 P1 C6 C8 59.51(11) .
C6 P1 C1 N -162.05(10) .
C6 P1 C3 C4 62.95(12) .
C6 P1 C3 C5 -170.55(9) .
C15 N C1 P1 -162.04(12) .
