#------------------------------------------------------------------------------
#$Date: 2023-11-10 01:55:56 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287500 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/44/7714441.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_7714441
loop_
_publ_author_name
'Mao, Jia-Xue'
'Chang, Jiarui'
'Zhang, Jie'
'Chen, Xuenian'
_publ_section_title
;
 Structures of nickel chloride and thiolate complexes supported by PCN and
 POCOP pincer ligands and catalytic reactivity of the chloride complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03109H
_journal_year                    2023
_chemical_formula_moiety         'C19 H25 Cl N Ni O P'
_chemical_formula_sum            'C19 H25 Cl N Ni O P'
_chemical_formula_weight         408.53
_chemical_name_systematic        tBu-PCN-Ni-Cl
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-08-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-07-21 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.9010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8845(2)
_cell_length_b                   12.3506(2)
_cell_length_c                   13.4163(2)
_cell_measurement_reflns_used    5418
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      71.4970
_cell_measurement_theta_min      4.8780
_cell_volume                     1950.56(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -12.00   1.00    1.00    --  -35.62 -75.00 -78.00   91
  2  ω    -15.00  10.00   1.00    1.00    --  -35.62  75.00  49.00   25
  3  ω    -10.00  15.00   1.00    1.00    --   35.62 -75.00 -78.00   25
  4  ω     87.00 113.00   1.00    2.26    --  107.12 -75.00 -78.00   26
  5  ω     44.00  73.00   1.00    2.26    --  107.12 -75.00 -78.00   29
  6  ω    128.00 174.00   1.00    2.26    --  107.12  75.00  49.00   46
  7  ω    -96.00 -36.00   1.00    1.00    --  -35.62-178.00 -90.00   60
  8  ω    -16.00  10.00   1.00    1.00    --  -35.62  77.00-150.00   26
  9  ω    -61.00 -32.00   1.00    1.00    --  -35.62  77.00-150.00   29
 10  ω     76.00 108.00   1.00    1.00    --   35.62-178.00 -30.00   32
 11  ω     55.00 107.00   1.00    1.00    --   35.62-178.00-150.00   52
 12  ω     56.00  93.00   1.00    1.00    --   35.62  75.00  49.00   37
 13  ω     57.00  95.00   1.00    1.00    --   35.62 178.00-120.00   38
 14  ω     50.00  76.00   1.00    2.26    --  107.12-111.00-180.00   26
 15  ω     83.00 171.00   1.00    2.26    --  107.12  77.00   0.00   88
 16  ω     60.00 150.00   1.00    2.26    --  107.12 178.00 150.00   90
 17  ω     46.00 105.00   1.00    2.26    --  107.12-111.00 -90.00   59
 18  ω     85.00 110.00   1.00    2.26    --  107.12 -95.00 -90.00   25
 19  ω     37.00  85.00   1.00    2.26    --  107.12 -15.00  90.00   48
 20  ω    102.00 145.00   1.00    2.26    --  107.12 -15.00  90.00   43
 21  ω     85.00 111.00   1.00    2.26    --  107.12-111.00-180.00   26
 22  ω     81.00 135.00   1.00    2.26    --  107.12 178.00 -60.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0785005000
_diffrn_orient_matrix_UB_12      0.0996113000
_diffrn_orient_matrix_UB_13      -0.0154069000
_diffrn_orient_matrix_UB_21      -0.0243733000
_diffrn_orient_matrix_UB_22      -0.0251353000
_diffrn_orient_matrix_UB_23      -0.1133448000
_diffrn_orient_matrix_UB_31      -0.1018847000
_diffrn_orient_matrix_UB_32      -0.0707201000
_diffrn_orient_matrix_UB_33      0.0186348000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8433
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.437
_diffrn_reflns_theta_min         4.663
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.503
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3719
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0296
_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)+(0.0441P)²+0.4393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3296
_reflns_number_total             3719
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03109h2.cif
_cod_data_source_block           dm-20211210-c
_cod_database_code               7714441
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'P1 C1 Ni1 N1'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.933
_shelx_estimated_absorpt_t_min   0.933
_diffrn_oxdiff_digest_frames
;
0128b21cd47e93e0c0421e7c59f849902d00030ddd0
;
_diffrn_oxdiff_digest_hkl
;
01bf9e3d412ff0c200af7ec03bd2706b9c5c1a
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 O1, P1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 P1, O1
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C9(H9)
3.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C18(H18A,H18B,
 H18C), C14(H14A,H14B,H14C), C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.220
_oxdiff_exptl_absorpt_empirical_full_min 0.674
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.36283(2) 0.71205(2) 0.39745(2) 0.01967(10) Uani 1 1 d . . . . .
P1 P 0.22939(3) 0.59748(3) 0.35684(3) 0.01857(10) Uani 1 1 d . U . . .
Cl1 Cl 0.29869(4) 0.78938(4) 0.52731(4) 0.03980(14) Uani 1 1 d . . . . .
O1 O 0.26002(10) 0.53240(10) 0.25548(9) 0.0246(2) Uani 1 1 d . U . . .
N1 N 0.50523(11) 0.79600(11) 0.40532(11) 0.0228(3) Uani 1 1 d . . . . .
C2 C 0.36148(13) 0.56934(14) 0.22774(12) 0.0225(3) Uani 1 1 d . U . . .
C7 C 0.56962(14) 0.77432(15) 0.33147(13) 0.0256(4) Uani 1 1 d . . . . .
C6 C 0.51911(14) 0.69107(15) 0.26184(13) 0.0250(4) Uani 1 1 d . . . . .
C12 C 0.08767(14) 0.65367(14) 0.30712(13) 0.0236(3) Uani 1 1 d . . . . .
C1 C 0.41621(13) 0.65126(14) 0.28680(11) 0.0211(3) Uani 1 1 d . . . . .
C16 C 0.22749(14) 0.48235(14) 0.44589(13) 0.0244(3) Uani 1 1 d . . . . .
C11 C 0.54346(15) 0.86776(15) 0.47689(14) 0.0293(4) Uani 1 1 d . . . . .
H11 H 0.499539 0.881938 0.527669 0.035 Uiso 1 1 calc R . . . .
C3 C 0.40517(15) 0.52654(17) 0.14550(13) 0.0309(4) Uani 1 1 d . . . . .
H3 H 0.367766 0.471326 0.107114 0.037 Uiso 1 1 calc R . . . .
C17 C 0.15799(16) 0.38562(15) 0.40042(16) 0.0331(4) Uani 1 1 d . . . . .
H17A H 0.078484 0.402037 0.395777 0.050 Uiso 1 1 calc GR . . . .
H17B H 0.174985 0.323256 0.442522 0.050 Uiso 1 1 calc GR . . . .
H17C H 0.176908 0.370886 0.334460 0.050 Uiso 1 1 calc GR . . . .
C15 C 0.00825(15) 0.56916(16) 0.25127(14) 0.0316(4) Uani 1 1 d . . . . .
H15A H 0.048278 0.529549 0.205584 0.047 Uiso 1 1 calc GR . . . .
H15B H -0.056097 0.604883 0.214256 0.047 Uiso 1 1 calc GR . . . .
H15C H -0.017212 0.520104 0.298981 0.047 Uiso 1 1 calc GR . . . .
C13 C 0.11346(16) 0.74217(16) 0.23234(15) 0.0321(4) Uani 1 1 d . . . . .
H13A H 0.159556 0.797507 0.267768 0.048 Uiso 1 1 calc GR . . . .
H13B H 0.043509 0.773339 0.200807 0.048 Uiso 1 1 calc GR . . . .
H13C H 0.153361 0.710731 0.181909 0.048 Uiso 1 1 calc GR . . . .
C18 C 0.18586(18) 0.51914(17) 0.54386(14) 0.0355(4) Uani 1 1 d . . . . .
H18A H 0.225289 0.583923 0.567820 0.053 Uiso 1 1 calc GR . . . .
H18B H 0.200537 0.463199 0.593633 0.053 Uiso 1 1 calc GR . . . .
H18C H 0.105735 0.533301 0.531394 0.053 Uiso 1 1 calc GR . . . .
C14 C 0.03040(16) 0.70681(17) 0.39052(15) 0.0343(4) Uani 1 1 d . . . . .
H14A H 0.006511 0.651769 0.433577 0.051 Uiso 1 1 calc GR . . . .
H14B H -0.034478 0.747543 0.360859 0.051 Uiso 1 1 calc GR . . . .
H14C H 0.083355 0.754372 0.429288 0.051 Uiso 1 1 calc GR . . . .
C4 C 0.50731(16) 0.5692(2) 0.12233(14) 0.0393(5) Uani 1 1 d . . . . .
H4 H 0.537672 0.542162 0.067072 0.047 Uiso 1 1 calc R . . . .
C19 C 0.35291(16) 0.44887(17) 0.47045(16) 0.0359(4) Uani 1 1 d . . . . .
H19A H 0.382699 0.432618 0.409164 0.054 Uiso 1 1 calc GR . . . .
H19B H 0.358739 0.385951 0.512857 0.054 Uiso 1 1 calc GR . . . .
H19C H 0.395575 0.507146 0.504640 0.054 Uiso 1 1 calc GR . . . .
C5 C 0.56464(15) 0.65071(19) 0.17935(14) 0.0367(5) Uani 1 1 d . . . . .
H5 H 0.632569 0.677990 0.162667 0.044 Uiso 1 1 calc R . . . .
C8 C 0.67246(16) 0.82698(19) 0.32841(16) 0.0374(4) Uani 1 1 d . . . . .
H8 H 0.715387 0.812281 0.277042 0.045 Uiso 1 1 calc R . . . .
C10 C 0.64572(16) 0.92163(17) 0.47825(17) 0.0382(5) Uani 1 1 d . . . . .
H10 H 0.670426 0.970547 0.529289 0.046 Uiso 1 1 calc R . . . .
C9 C 0.71032(16) 0.90134(19) 0.40240(18) 0.0438(5) Uani 1 1 d . . . . .
H9 H 0.778777 0.937426 0.401070 0.053 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 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
P1 Ni1 Cl1 99.351(18) . . ?
N1 Ni1 P1 163.86(5) . . ?
N1 Ni1 Cl1 96.70(5) . . ?
C1 Ni1 P1 81.45(5) . . ?
C1 Ni1 Cl1 178.29(6) . . ?
C1 Ni1 N1 82.55(7) . . ?
O1 P1 Ni1 106.86(4) . . ?
O1 P1 C12 100.17(7) . . ?
O1 P1 C16 100.32(7) . . ?
C12 P1 Ni1 116.61(6) . . ?
C12 P1 C16 115.20(7) . . ?
C16 P1 Ni1 114.59(6) . . ?
C2 O1 P1 110.89(10) . . ?
C7 N1 Ni1 114.94(12) . . ?
C11 N1 Ni1 126.12(13) . . ?
C11 N1 C7 118.91(15) . . ?
O1 C2 C1 116.25(14) . . ?
C3 C2 O1 121.49(16) . . ?
C3 C2 C1 122.26(16) . . ?
N1 C7 C6 112.43(14) . . ?
N1 C7 C8 120.98(18) . . ?
C8 C7 C6 126.57(18) . . ?
C1 C6 C7 112.92(15) . . ?
C5 C6 C7 126.21(16) . . ?
C5 C6 C1 120.86(17) . . ?
C15 C12 P1 112.84(12) . . ?
C15 C12 C13 109.19(14) . . ?
C15 C12 C14 110.04(15) . . ?
C13 C12 P1 104.28(11) . . ?
C14 C12 P1 111.64(12) . . ?
C14 C12 C13 108.59(15) . . ?
C2 C1 Ni1 124.54(12) . . ?
C2 C1 C6 118.34(15) . . ?
C6 C1 Ni1 117.13(13) . . ?
C17 C16 P1 113.22(12) . . ?
C17 C16 C18 110.63(15) . . ?
C17 C16 C19 109.23(15) . . ?
C18 C16 P1 110.95(13) . . ?
C18 C16 C19 108.24(15) . . ?
C19 C16 P1 104.25(12) . . ?
N1 C11 H11 118.7 . . ?
N1 C11 C10 122.58(19) . . ?
C10 C11 H11 118.7 . . ?
C2 C3 H3 121.1 . . ?
C2 C3 C4 117.71(18) . . ?
C4 C3 H3 121.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.85(17) . . ?
C5 C4 H4 119.1 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 118.99(17) . . ?
C4 C5 H5 120.5 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.39(19) . . ?
C9 C8 H8 120.3 . . ?
C11 C10 H10 120.7 . . ?
C9 C10 C11 118.69(19) . . ?
C9 C10 H10 120.7 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.44(18) . . ?
C10 C9 H9 120.3 . . ?
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
Ni1 P1 2.1393(5) . ?
Ni1 Cl1 2.2123(5) . ?
Ni1 N1 1.9751(14) . ?
Ni1 C1 1.8517(16) . ?
P1 O1 1.6625(12) . ?
P1 C12 1.8586(17) . ?
P1 C16 1.8594(17) . ?
O1 C2 1.387(2) . ?
N1 C7 1.359(2) . ?
N1 C11 1.339(2) . ?
C2 C1 1.390(2) . ?
C2 C3 1.387(2) . ?
C7 C6 1.461(3) . ?
C7 C8 1.390(3) . ?
C6 C1 1.401(2) . ?
C6 C5 1.390(3) . ?
C12 C15 1.532(2) . ?
C12 C13 1.543(2) . ?
C12 C14 1.535(2) . ?
C16 C17 1.531(2) . ?
C16 C18 1.535(2) . ?
C16 C19 1.538(2) . ?
C11 H11 0.9300 . ?
C11 C10 1.383(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.385(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C5 H5 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.381(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.379(3) . ?
C9 H9 0.9300 . ?
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
Ni1 P1 O1 C2 0.66(12) . . . . ?
Ni1 P1 C12 C15 162.68(10) . . . . ?
Ni1 P1 C12 C13 44.29(13) . . . . ?
Ni1 P1 C12 C14 -72.76(13) . . . . ?
Ni1 P1 C16 C17 -161.87(11) . . . . ?
Ni1 P1 C16 C18 73.04(13) . . . . ?
Ni1 P1 C16 C19 -43.26(13) . . . . ?
Ni1 N1 C7 C6 -0.74(18) . . . . ?
Ni1 N1 C7 C8 -179.47(14) . . . . ?
Ni1 N1 C11 C10 178.50(14) . . . . ?
P1 Ni1 C1 C2 0.29(13) . . . . ?
P1 Ni1 C1 C6 -179.51(13) . . . . ?
P1 O1 C2 C1 -0.50(18) . . . . ?
P1 O1 C2 C3 179.55(14) . . . . ?
O1 P1 C12 C15 47.88(13) . . . . ?
O1 P1 C12 C13 -70.51(13) . . . . ?
O1 P1 C12 C14 172.44(12) . . . . ?
O1 P1 C16 C17 -47.81(13) . . . . ?
O1 P1 C16 C18 -172.91(12) . . . . ?
O1 P1 C16 C19 70.79(13) . . . . ?
O1 C2 C1 Ni1 0.1(2) . . . . ?
O1 C2 C1 C6 179.87(15) . . . . ?
O1 C2 C3 C4 179.41(17) . . . . ?
N1 Ni1 C1 C2 178.20(15) . . . . ?
N1 Ni1 C1 C6 -1.61(13) . . . . ?
N1 C7 C6 C1 -0.5(2) . . . . ?
N1 C7 C6 C5 -179.45(18) . . . . ?
N1 C7 C8 C9 0.9(3) . . . . ?
N1 C11 C10 C9 0.6(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C7 N1 C11 C10 0.6(3) . . . . ?
C7 C6 C1 Ni1 1.6(2) . . . . ?
C7 C6 C1 C2 -178.18(15) . . . . ?
C7 C6 C5 C4 178.15(18) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C6 C7 C8 C9 -177.66(19) . . . . ?
C12 P1 O1 C2 122.65(11) . . . . ?
C12 P1 C16 C17 58.68(15) . . . . ?
C12 P1 C16 C18 -66.41(14) . . . . ?
C12 P1 C16 C19 177.29(12) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C1 C6 C5 C4 -0.7(3) . . . . ?
C16 P1 O1 C2 -119.16(11) . . . . ?
C16 P1 C12 C15 -58.71(15) . . . . ?
C16 P1 C12 C13 -177.10(11) . . . . ?
C16 P1 C12 C14 65.84(15) . . . . ?
C11 N1 C7 C6 177.41(15) . . . . ?
C11 N1 C7 C8 -1.3(3) . . . . ?
C11 C10 C9 C8 -1.0(3) . . . . ?
C3 C2 C1 Ni1 -179.99(14) . . . . ?
C3 C2 C1 C6 -0.2(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C5 C6 C1 Ni1 -179.36(15) . . . . ?
C5 C6 C1 C2 0.8(3) . . . . ?
C8 C7 C6 C1 178.14(18) . . . . ?
C8 C7 C6 C5 -0.8(3) . . . . ?
