#------------------------------------------------------------------------------
#$Date: 2025-05-15 04:17:32 +0300 (Thu, 15 May 2025) $
#$Revision: 299687 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/03/7250397.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_7250397
loop_
_publ_author_name
'Li, Jin-Ge'
'Qiu, Bing-Bo'
'Jiang, Hui'
'Song, Mao-Ping'
'Gong, Jun-Fang'
_publ_section_title
;
 Chiral PCN pincer Ni(ii) complex-catalyzed asymmetric hydrophosphination
 of 2-alkenoylpyridines with diphenylphosphine
;
_journal_issue                   20
_journal_name_full               'RSC Advances'
_journal_page_first              15904
_journal_page_last               15918
_journal_paper_doi               10.1039/D5RA01336D
_journal_volume                  15
_journal_year                    2025
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C34 H28 Cl N2 Ni O P'
_chemical_formula_sum            'C34 H28 Cl N2 Ni O P'
_chemical_formula_weight         605.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-04-13
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-04-15 deposited with the CCDC.	2025-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.059(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.7861(17)
_cell_length_b                   9.8408(5)
_cell_length_c                   22.2091(17)
_cell_measurement_reflns_used    3594
_cell_measurement_temperature    291.15
_cell_measurement_theta_max      66.4847
_cell_measurement_theta_min      3.2406
_cell_volume                     5946.5(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -61.00  -24.00   1.0000    1.4200
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -60.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega  -75.00  -47.00   1.0000    1.4200
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000   30.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega   -6.00   28.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   77.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
  4 omega  -48.00   18.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000    0.0000 66

#__ type_ start__ end____ width___ exp.time_
  5 omega -111.00  -23.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -61.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega  -68.00  -33.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   77.0000  150.0000 35

#__ type_ start__ end____ width___ exp.time_
  7 omega   43.00  122.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       55.2266   57.0000 -120.0000 79

#__ type_ start__ end____ width___ exp.time_
  8 omega   52.00   91.00   1.0000   34.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4533  -30.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
  9 omega   92.00  156.00   1.0000   34.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4533   45.0000   90.0000 64

#__ type_ start__ end____ width___ exp.time_
 10 omega   41.00   90.00   1.0000   34.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4533  -30.0000  -30.0000 49

#__ type_ start__ end____ width___ exp.time_
 11 omega   41.00   88.00   1.0000   34.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4533  -30.0000   90.0000 47

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   93.00   1.0000   34.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4533  -94.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega  143.00  175.00   1.0000   34.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4533   15.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
 14 omega   80.00  123.00   1.0000   34.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4533   15.0000  -60.0000 43

#__ type_ start__ end____ width___ exp.time_
 15 omega  132.00  177.00   1.0000   34.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4533   61.0000  150.0000 45

#__ type_ start__ end____ width___ exp.time_
 16 omega   45.00  128.00   1.0000   34.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4533  -61.0000    0.0000 83

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00   93.00   1.0000   34.0000
omega____ theta____ kappa____ phi______ frames
    -      110.4533  -45.0000  150.0000 54

#__ type_ start__ end____ width___ exp.time_
 18 omega   -4.00   42.00   1.0000    1.4200
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   90.0000 46

#__ type_ start__ end____ width___ exp.time_
 19 omega   25.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       55.2266   77.0000  150.0000 91
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0294075000
_diffrn_orient_matrix_UB_12      0.0364131000
_diffrn_orient_matrix_UB_13      -0.0446529000
_diffrn_orient_matrix_UB_21      -0.0474136000
_diffrn_orient_matrix_UB_22      0.0527639000
_diffrn_orient_matrix_UB_23      -0.0501524000
_diffrn_orient_matrix_UB_31      0.0096659000
_diffrn_orient_matrix_UB_32      0.1427941000
_diffrn_orient_matrix_UB_33      0.0295371000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11877
_diffrn_reflns_point_group_measured_fraction_full 0.730
_diffrn_reflns_point_group_measured_fraction_max 0.730
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         3.243
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    2.503
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'orangish red'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 1364 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         7666
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0477
_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)+(0.0415P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1198
_reflns_Friedel_coverage         0.375
_reflns_Friedel_fraction_full    0.426
_reflns_Friedel_fraction_max     0.426
_reflns_number_gt                5954
_reflns_number_total             7666
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra01336d2.cif
_cod_data_source_block           201209145
_cod_database_code               7250397
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C20H20N2O4P2Ni1Cl1
_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   0.661
_shelx_estimated_absorpt_t_min   0.573
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C12') \\sim Ueq, Uanis(C11') \\sim Ueq, Uanis(C9') \\sim Ueq, Uanis(C8')
\\sim Ueq, Uanis(C10') \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.02
Uanis(C8') \\sim Ueq, Uanis(C12') \\sim Ueq, Uanis(C11') \\sim Ueq, Uanis(C10')
\\sim Ueq, Uanis(C9') \\sim Ueq: with sigma of 0 and sigma for terminal atoms
of 0.02
Uanis(C11') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7') = Uanis(C7'A)
Uanis(C8') = Uanis(C8'A)
Uanis(C9') = Uanis(C9'A)
Uanis(C10') = Uanis(C10B)
Uanis(C11') = Uanis(C11B)
Uanis(C12') = Uanis(C12B)
3. Others
 Sof(C9'A)=Sof(H9'A)=Sof(C8'A)=Sof(H8'A)=Sof(C7'A)=Sof(C12B)=Sof(H12B)=
 Sof(C11B)=Sof(H11B)=Sof(C10B)=Sof(H10B)=1-FVAR(1)
 Sof(C7')=Sof(C8')=Sof(H8')=Sof(C9')=Sof(H9')=Sof(C10')=Sof(H10')=Sof(C11')=
 Sof(H11')=Sof(C12')=Sof(H12')=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C21(H21), C21'(H21')
4.b Secondary CH2 refined with riding coordinates:
 C20(H20C,H20D), C20'(H20A,H20B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C29(H29), C30(H30), C32(H32), C33(H33), C2'(H2'), C3'(H3'),
 C4'(H4'), C5'(H5'), C6'(H6'), C8'(H8'), C9'(H9'), C10'(H10'), C11'(H11'),
 C12'(H12'), C9'A(H9'A), C8'A(H8'A), C12B(H12B), C11B(H11B), C10B(H10B),
 C15'(H15'), C16'(H16'), C17'(H17'), C23'(H23'), C24'(H24'), C25'(H25'),
 C26'(H26'), C27'(H27'), C29'(H29'), C30'(H30'), C32'(H32'), C33'(H33')
4.d Fitted hexagon refined as free rotating group:
 C7'(C8',C9',C10',C11',C12'), C9'A(C8'A,C7'A,C12B,C11B,C10B)
4.e Idealised Me refined as rotating group:
 C34(H34D,H34E,H34F), C34'(H34A,H34B,H34C)
;
_olex2_date_sample_data_collection 1347368218.75
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.56248(3) 0.12529(11) 0.91863(5) 0.0478(2) Uani 1 1 d . . . . .
Cl1 Cl 0.57537(6) 0.33936(17) 0.94845(10) 0.0654(4) Uani 1 1 d . . . . .
P1 P 0.63264(5) 0.08379(18) 0.91310(8) 0.0539(4) Uani 1 1 d . . . . .
O1 O 0.63615(15) -0.0814(6) 0.9001(3) 0.0686(14) Uani 1 1 d . . . . .
N1 N 0.49464(15) 0.1114(6) 0.9134(2) 0.0519(12) Uani 1 1 d . . . . .
N2 N 0.42593(17) -0.0154(6) 0.8923(3) 0.0541(12) Uani 1 1 d . . . . .
C1 C 0.6870(2) 0.1073(8) 0.9823(3) 0.0551(16) Uani 1 1 d . . . . .
C2 C 0.6954(2) 0.0171(10) 1.0325(4) 0.074(2) Uani 1 1 d . . . . .
H2 H 0.673918 -0.055149 1.029519 0.089 Uiso 1 1 calc R U . . .
C3 C 0.7356(3) 0.0336(11) 1.0871(4) 0.087(3) Uani 1 1 d . . . . .
H3 H 0.741443 -0.027602 1.120683 0.104 Uiso 1 1 calc R U . . .
C4 C 0.7671(3) 0.1427(13) 1.0911(4) 0.092(3) Uani 1 1 d . . . . .
H4 H 0.794296 0.154247 1.127395 0.111 Uiso 1 1 calc R U . . .
C5 C 0.7582(3) 0.2334(12) 1.0419(5) 0.098(3) Uani 1 1 d . . . . .
H5 H 0.779195 0.306841 1.044922 0.117 Uiso 1 1 calc R U . . .
C6 C 0.7179(3) 0.2156(10) 0.9874(5) 0.081(2) Uani 1 1 d . . . . .
H6 H 0.711767 0.277694 0.954193 0.097 Uiso 1 1 calc R U . . .
C7 C 0.6466(2) 0.1610(10) 0.8462(3) 0.067(2) Uani 1 1 d . . . . .
C8 C 0.6700(3) 0.0870(12) 0.8121(4) 0.088(3) Uani 1 1 d . . . . .
H8 H 0.678773 -0.002995 0.822590 0.105 Uiso 1 1 calc R U . . .
C9 C 0.6804(4) 0.1486(17) 0.7616(5) 0.114(4) Uani 1 1 d . . . . .
H9 H 0.696349 0.099782 0.738327 0.137 Uiso 1 1 calc R U . . .
C10 C 0.6671(4) 0.2815(18) 0.7460(5) 0.122(5) Uani 1 1 d . . . . .
H10 H 0.674182 0.321881 0.712093 0.146 Uiso 1 1 calc R U . . .
C11 C 0.6436(5) 0.3552(16) 0.7796(6) 0.134(5) Uani 1 1 d . . . . .
H11 H 0.634642 0.445000 0.768852 0.161 Uiso 1 1 calc R U . . .
C12 C 0.6332(4) 0.2932(12) 0.8306(5) 0.103(3) Uani 1 1 d . . . . .
H12 H 0.617244 0.341940 0.853914 0.124 Uiso 1 1 calc R U . . .
C13 C 0.5537(2) -0.0605(7) 0.8979(3) 0.0475(13) Uani 1 1 d . . . . .
C14 C 0.5903(2) -0.1435(8) 0.8912(3) 0.0589(16) Uani 1 1 d . . . . .
C15 C 0.5830(2) -0.2770(8) 0.8768(4) 0.0648(19) Uani 1 1 d . . . . .
H15 H 0.608389 -0.330951 0.872807 0.078 Uiso 1 1 calc R U . . .
C16 C 0.5365(3) -0.3320(7) 0.8681(4) 0.0662(18) Uani 1 1 d . . . . .
H16 H 0.530815 -0.423376 0.857672 0.079 Uiso 1 1 calc R U . . .
C17 C 0.4990(2) -0.2527(8) 0.8748(4) 0.0638(18) Uani 1 1 d . . . . .
H17 H 0.468225 -0.290365 0.869082 0.077 Uiso 1 1 calc R U . . .
C18 C 0.5076(2) -0.1160(7) 0.8902(3) 0.0504(14) Uani 1 1 d . . . . .
C19 C 0.4748(2) -0.0090(7) 0.8995(3) 0.0484(13) Uani 1 1 d . . . . .
C20 C 0.4131(2) 0.1173(8) 0.9140(3) 0.0542(14) Uani 1 1 d . . . . .
H20C H 0.411278 0.110851 0.956735 0.065 Uiso 1 1 calc R U . . .
H20D H 0.381914 0.150405 0.885476 0.065 Uiso 1 1 calc R U . . .
C21 C 0.4558(2) 0.2100(6) 0.9123(3) 0.0509(15) Uani 1 1 d . . . . .
H21 H 0.466581 0.265024 0.951159 0.061 Uiso 1 1 calc R U . . .
C22 C 0.4431(2) 0.3016(7) 0.8554(3) 0.0537(15) Uani 1 1 d . . . . .
C23 C 0.4518(4) 0.2708(9) 0.8002(4) 0.087(3) Uani 1 1 d . . . . .
H23 H 0.467502 0.189709 0.797125 0.105 Uiso 1 1 calc R U . . .
C24 C 0.4377(5) 0.3578(13) 0.7489(5) 0.117(4) Uani 1 1 d . . . . .
H24 H 0.444381 0.334771 0.711905 0.140 Uiso 1 1 calc R U . . .
C25 C 0.4145(3) 0.4762(10) 0.7511(5) 0.087(2) Uani 1 1 d . . . . .
H25 H 0.405117 0.534199 0.716154 0.104 Uiso 1 1 calc R U . . .
C26 C 0.4050(3) 0.5085(9) 0.8054(4) 0.081(2) Uani 1 1 d . . . . .
H26 H 0.389041 0.589477 0.807830 0.098 Uiso 1 1 calc R U . . .
C27 C 0.4190(3) 0.4214(8) 0.8569(4) 0.0692(19) Uani 1 1 d . . . . .
H27 H 0.411925 0.444455 0.893602 0.083 Uiso 1 1 calc R U . . .
C28 C 0.3981(2) -0.1328(7) 0.8971(3) 0.0511(14) Uani 1 1 d . . . . .
C29 C 0.4142(2) -0.2211(8) 0.9480(3) 0.0609(16) Uani 1 1 d . . . . .
H29 H 0.444492 -0.207135 0.979186 0.073 Uiso 1 1 calc R U . . .
C30 C 0.3853(3) -0.3304(8) 0.9530(4) 0.0666(18) Uani 1 1 d . . . . .
H30 H 0.396867 -0.390907 0.986780 0.080 Uiso 1 1 calc R U . . .
C31 C 0.3396(3) -0.3504(8) 0.9086(4) 0.069(2) Uani 1 1 d . . . . .
C32 C 0.3234(2) -0.2579(9) 0.8578(4) 0.069(2) Uani 1 1 d . . . . .
H32 H 0.292433 -0.269203 0.827684 0.082 Uiso 1 1 calc R U . . .
C33 C 0.3521(2) -0.1514(9) 0.8517(4) 0.0648(18) Uani 1 1 d . . . . .
H33 H 0.340929 -0.091927 0.817490 0.078 Uiso 1 1 calc R U . . .
C34 C 0.3089(3) -0.4700(10) 0.9144(6) 0.107(3) Uani 1 1 d . . . . .
H34D H 0.316240 -0.546228 0.892092 0.160 Uiso 1 1 calc R U . . .
H34E H 0.274730 -0.447328 0.896339 0.160 Uiso 1 1 calc R U . . .
H34F H 0.316198 -0.492774 0.958568 0.160 Uiso 1 1 calc R U . . .
Ni1' Ni 0.68538(4) 0.55517(17) 0.56182(6) 0.0740(4) Uani 1 1 d . . . . .
Cl1' Cl 0.63281(7) 0.4721(4) 0.47361(11) 0.1143(11) Uani 1 1 d . . . . .
P1' P 0.63607(7) 0.6431(3) 0.60358(10) 0.0815(7) Uani 1 1 d . . . . .
O1' O 0.6673(2) 0.6878(8) 0.6773(3) 0.099(2) Uani 1 1 d . . . . .
N1' N 0.74525(18) 0.5051(8) 0.5452(3) 0.0666(17) Uani 1 1 d . . . . .
N2' N 0.8249(2) 0.4588(8) 0.5853(3) 0.0759(19) Uani 1 1 d . . . . .
C1' C 0.6092(3) 0.8021(11) 0.5695(4) 0.081(3) Uani 1 1 d . . . . .
C2' C 0.5740(3) 0.8031(12) 0.5104(5) 0.090(3) Uani 1 1 d . . . . .
H2' H 0.563960 0.722456 0.488065 0.108 Uiso 1 1 calc R U . . .
C3' C 0.5532(4) 0.9279(17) 0.4841(6) 0.112(4) Uani 1 1 d . . . . .
H3' H 0.529002 0.930330 0.444273 0.134 Uiso 1 1 calc R U . . .
C4' C 0.5684(5) 1.0430(15) 0.5166(7) 0.121(4) Uani 1 1 d . . . . .
H4' H 0.554679 1.125122 0.498704 0.146 Uiso 1 1 calc R U . . .
C5' C 0.6034(5) 1.0429(16) 0.5748(7) 0.133(5) Uani 1 1 d . . . . .
H5' H 0.613868 1.123845 0.596620 0.160 Uiso 1 1 calc R U . . .
C6' C 0.6231(4) 0.9199(15) 0.6011(6) 0.107(4) Uani 1 1 d . . . . .
H6' H 0.646480 0.918498 0.641591 0.129 Uiso 1 1 calc R U . . .
C7' C 0.5870(4) 0.568(2) 0.6196(8) 0.083(4) Uani 0.504(9) 1 d G . P A 1
C8' C 0.5618(6) 0.469(2) 0.5769(7) 0.105(7) Uani 0.504(9) 1 d G U P A 1
H8' H 0.573859 0.438646 0.545258 0.126 Uiso 0.504(9) 1 calc R U P A 1
C9' C 0.5184(7) 0.415(2) 0.5815(8) 0.143(9) Uani 0.504(9) 1 d G U P A 1
H9' H 0.501531 0.348617 0.552976 0.172 Uiso 0.504(9) 1 calc R U P A 1
C10' C 0.5003(5) 0.4604(19) 0.6289(9) 0.118(7) Uani 0.504(9) 1 d G U P A 1
H10' H 0.471342 0.424319 0.631955 0.142 Uiso 0.504(9) 1 calc R U P A 1
C11' C 0.5256(5) 0.5597(18) 0.6716(8) 0.105(5) Uani 0.504(9) 1 d G U P A 1
H11' H 0.513482 0.590050 0.703216 0.127 Uiso 0.504(9) 1 calc R U P A 1
C12' C 0.5689(5) 0.6136(17) 0.6669(7) 0.101(5) Uani 0.504(9) 1 d G U P A 1
H12' H 0.585810 0.680081 0.695499 0.122 Uiso 0.504(9) 1 calc R U P A 1
C9'A C 0.5344(7) 0.3354(15) 0.5953(10) 0.143(9) Uani 0.496(9) 1 d G . P A 2
H9'A H 0.531690 0.242537 0.587219 0.172 Uiso 0.496(9) 1 calc R U P A 2
C8'A C 0.5764(6) 0.4048(19) 0.5954(9) 0.105(7) Uani 0.496(9) 1 d G . P A 2
H8'A H 0.601929 0.358281 0.587321 0.126 Uiso 0.496(9) 1 calc R U P A 2
C7'A C 0.5804(4) 0.5436(18) 0.6074(8) 0.083(4) Uani 0.496(9) 1 d G . P A 2
C12B C 0.5424(5) 0.6132(14) 0.6194(8) 0.101(5) Uani 0.496(9) 1 d G . P A 2
H12B H 0.545023 0.706053 0.627507 0.122 Uiso 0.496(9) 1 calc R U P A 2
C11B C 0.5003(4) 0.5438(17) 0.6194(8) 0.105(5) Uani 0.496(9) 1 d G . P A 2
H11B H 0.474784 0.590311 0.627404 0.127 Uiso 0.496(9) 1 calc R U P A 2
C10B C 0.4963(5) 0.4050(18) 0.6073(9) 0.118(7) Uani 0.496(9) 1 d G . P A 2
H10B H 0.468117 0.358554 0.607261 0.142 Uiso 0.496(9) 1 calc R U P A 2
C13' C 0.7307(2) 0.6131(10) 0.6388(3) 0.0679(19) Uani 1 1 d . . . . .
C14' C 0.7181(3) 0.6716(11) 0.6873(4) 0.084(3) Uani 1 1 d . . . . .
C15' C 0.7522(3) 0.7172(13) 0.7433(4) 0.096(3) Uani 1 1 d . . . . .
H15' H 0.742574 0.758793 0.774924 0.116 Uiso 1 1 calc R U . . .
C16' C 0.8021(3) 0.6978(13) 0.7500(4) 0.098(4) Uani 1 1 d . . . . .
H16' H 0.826037 0.728807 0.786643 0.118 Uiso 1 1 calc R U . . .
C17' C 0.8162(3) 0.6344(11) 0.7038(4) 0.081(2) Uani 1 1 d . . . . .
H17' H 0.849298 0.620436 0.709722 0.097 Uiso 1 1 calc R U . . .
C18' C 0.7807(3) 0.5912(9) 0.6483(3) 0.071(2) Uani 1 1 d . . . . .
C19' C 0.7854(2) 0.5180(9) 0.5928(4) 0.0675(19) Uani 1 1 d . . . . .
C20' C 0.8092(3) 0.3779(10) 0.5262(4) 0.084(3) Uani 1 1 d . . . . .
H20A H 0.809847 0.281389 0.535320 0.100 Uiso 1 1 calc R U . . .
H20B H 0.829817 0.395740 0.500158 0.100 Uiso 1 1 calc R U . . .
C21' C 0.7553(3) 0.4292(10) 0.4927(4) 0.077(2) Uani 1 1 d . . . . .
H21' H 0.732839 0.351696 0.479648 0.092 Uiso 1 1 calc R U . . .
C22' C 0.7504(2) 0.5204(9) 0.4364(3) 0.0647(19) Uani 1 1 d . . . . .
C23' C 0.7168(3) 0.4902(15) 0.3791(5) 0.110(4) Uani 1 1 d . . . . .
H23' H 0.697232 0.413080 0.373846 0.133 Uiso 1 1 calc R U . . .
C24' C 0.7123(4) 0.5805(19) 0.3266(5) 0.132(6) Uani 1 1 d . . . . .
H24' H 0.689166 0.562011 0.287176 0.159 Uiso 1 1 calc R U . . .
C25' C 0.7406(4) 0.6900(17) 0.3334(5) 0.119(5) Uani 1 1 d . . . . .
H25' H 0.736855 0.747473 0.298862 0.143 Uiso 1 1 calc R U . . .
C26' C 0.7750(4) 0.7184(13) 0.3904(5) 0.099(3) Uani 1 1 d . . . . .
H26' H 0.795072 0.794451 0.395315 0.119 Uiso 1 1 calc R U . . .
C27' C 0.7795(3) 0.6318(12) 0.4412(4) 0.084(2) Uani 1 1 d . . . . .
H27' H 0.803384 0.650378 0.480099 0.101 Uiso 1 1 calc R U . . .
C28' C 0.8752(2) 0.4643(9) 0.6232(4) 0.0686(19) Uani 1 1 d . . . . .
C29' C 0.9023(3) 0.5801(10) 0.6236(4) 0.084(2) Uani 1 1 d . . . . .
H29' H 0.887513 0.657213 0.601314 0.101 Uiso 1 1 calc R U . . .
C30' C 0.9521(3) 0.5788(13) 0.6580(4) 0.096(3) Uani 1 1 d . . . . .
H30' H 0.970903 0.655463 0.657412 0.115 Uiso 1 1 calc R U . . .
C31' C 0.9744(3) 0.4682(15) 0.6927(4) 0.098(4) Uani 1 1 d . . . . .
C32' C 0.9458(4) 0.3579(16) 0.6918(6) 0.131(5) Uani 1 1 d . . . . .
H32' H 0.960259 0.281762 0.715390 0.157 Uiso 1 1 calc R U . . .
C33' C 0.8964(4) 0.3539(13) 0.6576(6) 0.113(4) Uani 1 1 d . . . . .
H33' H 0.877927 0.276675 0.658128 0.136 Uiso 1 1 calc R U . . .
C34' C 1.0301(3) 0.4701(18) 0.7266(5) 0.150(7) Uani 1 1 d . . . . .
H34A H 1.046356 0.500410 0.697525 0.224 Uiso 1 1 calc R U . . .
H34B H 1.041218 0.380194 0.741236 0.224 Uiso 1 1 calc R U . . .
H34C H 1.037743 0.530809 0.762361 0.224 Uiso 1 1 calc R U . . .
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 97.61(8) . . ?
N1 Ni1 Cl1 98.89(19) . . ?
N1 Ni1 P1 163.39(19) . . ?
C13 Ni1 Cl1 176.7(2) . . ?
C13 Ni1 P1 81.48(18) . . ?
C13 Ni1 N1 82.1(3) . . ?
O1 P1 Ni1 108.35(18) . . ?
O1 P1 C1 100.8(3) . . ?
O1 P1 C7 102.9(4) . . ?
C1 P1 Ni1 120.3(2) . . ?
C1 P1 C7 106.1(3) . . ?
C7 P1 Ni1 115.9(2) . . ?
C14 O1 P1 109.9(4) . . ?
C19 N1 Ni1 115.8(4) . . ?
C19 N1 C21 108.9(5) . . ?
C21 N1 Ni1 134.7(5) . . ?
C19 N2 C20 106.2(5) . . ?
C19 N2 C28 127.6(6) . . ?
C28 N2 C20 118.9(4) . . ?
C2 C1 P1 118.4(5) . . ?
C6 C1 P1 121.7(6) . . ?
C6 C1 C2 119.8(7) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(8) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(9) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(8) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(9) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.4(9) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 P1 120.4(8) . . ?
C12 C7 P1 118.9(7) . . ?
C12 C7 C8 120.7(9) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.1(11) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(11) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(11) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(13) . . ?
C12 C11 H11 120.5 . . ?
C7 C12 C11 120.1(11) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 Ni1 123.8(5) . . ?
C14 C13 C18 119.0(6) . . ?
C18 C13 Ni1 117.2(5) . . ?
C13 C14 O1 116.2(7) . . ?
C15 C14 O1 121.3(6) . . ?
C15 C14 C13 122.5(7) . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.4(6) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(7) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(6) . . ?
C18 C17 H17 120.3 . . ?
C13 C18 C19 109.3(6) . . ?
C17 C18 C13 119.8(6) . . ?
C17 C18 C19 130.9(6) . . ?
N1 C19 N2 115.0(6) . . ?
N1 C19 C18 115.5(5) . . ?
N2 C19 C18 129.4(6) . . ?
N2 C20 H20C 111.1 . . ?
N2 C20 H20D 111.1 . . ?
N2 C20 C21 103.1(4) . . ?
H20C C20 H20D 109.1 . . ?
C21 C20 H20C 111.1 . . ?
C21 C20 H20D 111.1 . . ?
N1 C21 C20 102.5(5) . . ?
N1 C21 H21 109.3 . . ?
N1 C21 C22 112.7(5) . . ?
C20 C21 H21 109.3 . . ?
C22 C21 C20 113.6(5) . . ?
C22 C21 H21 109.3 . . ?
C23 C22 C21 123.9(7) . . ?
C23 C22 C27 117.1(8) . . ?
C27 C22 C21 118.9(6) . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(9) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.4(9) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.7(9) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(8) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 121.7(8) . . ?
C22 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 N2 121.6(6) . . ?
C29 C28 C33 119.7(7) . . ?
C33 C28 N2 118.5(6) . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(7) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(8) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C32 118.2(7) . . ?
C30 C31 C34 120.0(9) . . ?
C32 C31 C34 121.8(8) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.5(7) . . ?
C33 C32 H32 119.3 . . ?
C28 C33 H33 120.2 . . ?
C32 C33 C28 119.6(7) . . ?
C32 C33 H33 120.2 . . ?
C31 C34 H34D 109.5 . . ?
C31 C34 H34E 109.5 . . ?
C31 C34 H34F 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
P1' Ni1' Cl1' 100.19(10) . . ?
N1' Ni1' Cl1' 97.6(2) . . ?
N1' Ni1' P1' 162.0(2) . . ?
C13' Ni1' Cl1' 176.0(3) . . ?
C13' Ni1' P1' 80.9(2) . . ?
C13' Ni1' N1' 81.6(3) . . ?
O1' P1' Ni1' 108.5(2) . . ?
O1' P1' C1' 101.8(5) . . ?
O1' P1' C7' 97.3(6) . . ?
O1' P1' C7'A 106.7(6) . . ?
C1' P1' Ni1' 115.3(3) . . ?
C1' P1' C7'A 102.4(6) . . ?
C7' P1' Ni1' 128.7(6) . . ?
C7' P1' C1' 100.9(6) . . ?
C7'A P1' Ni1' 120.3(5) . . ?
C14' O1' P1' 109.0(5) . . ?
C19' N1' Ni1' 115.6(5) . . ?
C19' N1' C21' 109.8(6) . . ?
C21' N1' Ni1' 133.4(5) . . ?
C19' N2' C20' 108.7(6) . . ?
C19' N2' C28' 130.8(7) . . ?
C28' N2' C20' 120.4(6) . . ?
C2' C1' P1' 119.4(9) . . ?
C6' C1' P1' 121.1(8) . . ?
C6' C1' C2' 119.6(11) . . ?
C1' C2' H2' 120.5 . . ?
C1' C2' C3' 119.0(12) . . ?
C3' C2' H2' 120.5 . . ?
C2' C3' H3' 120.2 . . ?
C4' C3' C2' 119.7(12) . . ?
C4' C3' H3' 120.2 . . ?
C3' C4' H4' 119.2 . . ?
C3' C4' C5' 121.7(14) . . ?
C5' C4' H4' 119.2 . . ?
C4' C5' H5' 120.7 . . ?
C4' C5' C6' 118.6(15) . . ?
C6' C5' H5' 120.7 . . ?
C1' C6' C5' 121.4(12) . . ?
C1' C6' H6' 119.3 . . ?
C5' C6' H6' 119.3 . . ?
C8' C7' P1' 116.0(10) . . ?
C8' C7' C12' 120.0 . . ?
C12' C7' P1' 123.5(10) . . ?
C7' C8' H8' 120.0 . . ?
C7' C8' C9' 120.0 . . ?
C9' C8' H8' 120.0 . . ?
C8' C9' H9' 120.0 . . ?
C10' C9' C8' 120.0 . . ?
C10' C9' H9' 120.0 . . ?
C9' C10' H10' 120.0 . . ?
C9' C10' C11' 120.0 . . ?
C11' C10' H10' 120.0 . . ?
C10' C11' H11' 120.0 . . ?
C10' C11' C12' 120.0 . . ?
C12' C11' H11' 120.0 . . ?
C7' C12' H12' 120.0 . . ?
C11' C12' C7' 120.0 . . ?
C11' C12' H12' 120.0 . . ?
C8'A C9'A H9'A 120.0 . . ?
C8'A C9'A C10B 120.0 . . ?
C10B C9'A H9'A 120.0 . . ?
C9'A C8'A H8'A 120.0 . . ?
C9'A C8'A C7'A 120.0 . . ?
C7'A C8'A H8'A 120.0 . . ?
C8'A C7'A P1' 121.0(9) . . ?
C8'A C7'A C12B 120.0 . . ?
C12B C7'A P1' 118.9(9) . . ?
C7'A C12B H12B 120.0 . . ?
C11B C12B C7'A 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C9'A C10B H10B 120.0 . . ?
C11B C10B C9'A 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C14' C13' Ni1' 124.3(6) . . ?
C14' C13' C18' 117.9(7) . . ?
C18' C13' Ni1' 117.8(6) . . ?
C13' C14' O1' 116.7(8) . . ?
C13' C14' C15' 123.4(8) . . ?
C15' C14' O1' 119.9(8) . . ?
C14' C15' H15' 121.6 . . ?
C14' C15' C16' 116.8(9) . . ?
C16' C15' H15' 121.6 . . ?
C15' C16' H16' 119.2 . . ?
C17' C16' C15' 121.6(9) . . ?
C17' C16' H16' 119.2 . . ?
C16' C17' H17' 120.2 . . ?
C16' C17' C18' 119.6(7) . . ?
C18' C17' H17' 120.2 . . ?
C13' C18' C19' 108.7(7) . . ?
C17' C18' C13' 120.6(7) . . ?
C17' C18' C19' 130.7(7) . . ?
N1' C19' N2' 115.1(7) . . ?
N1' C19' C18' 115.5(6) . . ?
N2' C19' C18' 129.3(7) . . ?
N2' C20' H20A 111.3 . . ?
N2' C20' H20B 111.3 . . ?
N2' C20' C21' 102.5(7) . . ?
H20A C20' H20B 109.2 . . ?
C21' C20' H20A 111.3 . . ?
C21' C20' H20B 111.3 . . ?
N1' C21' C20' 101.8(6) . . ?
N1' C21' H21' 110.1 . . ?
N1' C21' C22' 111.2(7) . . ?
C20' C21' H21' 110.1 . . ?
C22' C21' C20' 113.2(6) . . ?
C22' C21' H21' 110.1 . . ?
C23' C22' C21' 119.5(9) . . ?
C23' C22' C27' 118.7(9) . . ?
C27' C22' C21' 121.8(7) . . ?
C22' C23' H23' 120.9 . . ?
C22' C23' C24' 118.2(12) . . ?
C24' C23' H23' 120.9 . . ?
C23' C24' H24' 119.3 . . ?
C25' C24' C23' 121.4(10) . . ?
C25' C24' H24' 119.3 . . ?
C24' C25' H25' 119.8 . . ?
C24' C25' C26' 120.3(12) . . ?
C26' C25' H25' 119.8 . . ?
C25' C26' H26' 120.7 . . ?
C25' C26' C27' 118.6(12) . . ?
C27' C26' H26' 120.7 . . ?
C22' C27' C26' 122.7(9) . . ?
C22' C27' H27' 118.7 . . ?
C26' C27' H27' 118.7 . . ?
C29' C28' N2' 120.1(8) . . ?
C33' C28' N2' 119.3(9) . . ?
C33' C28' C29' 120.6(8) . . ?
C28' C29' H29' 120.7 . . ?
C28' C29' C30' 118.5(9) . . ?
C30' C29' H29' 120.7 . . ?
C29' C30' H30' 119.1 . . ?
C31' C30' C29' 121.8(11) . . ?
C31' C30' H30' 119.1 . . ?
C30' C31' C34' 119.3(13) . . ?
C32' C31' C30' 117.3(9) . . ?
C32' C31' C34' 123.2(12) . . ?
C31' C32' H32' 118.6 . . ?
C31' C32' C33' 122.8(12) . . ?
C33' C32' H32' 118.6 . . ?
C28' C33' C32' 118.9(12) . . ?
C28' C33' H33' 120.5 . . ?
C32' C33' H33' 120.5 . . ?
C31' C34' H34A 109.5 . . ?
C31' C34' H34B 109.5 . . ?
C31' C34' H34C 109.5 . . ?
H34A C34' H34B 109.5 . . ?
H34A C34' H34C 109.5 . . ?
H34B C34' H34C 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
Ni1 Cl1 2.203(2) . ?
Ni1 P1 2.1030(17) . ?
Ni1 N1 1.923(4) . ?
Ni1 C13 1.883(7) . ?
P1 O1 1.660(6) . ?
P1 C1 1.816(6) . ?
P1 C7 1.826(8) . ?
O1 C14 1.410(8) . ?
N1 C19 1.307(9) . ?
N1 C21 1.474(8) . ?
N2 C19 1.365(7) . ?
N2 C20 1.480(9) . ?
N2 C28 1.429(8) . ?
C1 C2 1.382(11) . ?
C1 C6 1.368(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.376(11) . ?
C7 C12 1.369(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(14) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(19) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.402(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(9) . ?
C13 C18 1.392(8) . ?
C14 C15 1.352(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(10) . ?
C18 C19 1.473(9) . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C20 C21 1.543(8) . ?
C21 H21 0.9800 . ?
C21 C22 1.496(9) . ?
C22 C23 1.365(10) . ?
C22 C27 1.374(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(13) . ?
C24 H24 0.9300 . ?
C24 C25 1.353(14) . ?
C25 H25 0.9300 . ?
C25 C26 1.357(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(10) . ?
C28 C33 1.390(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.376(10) . ?
C31 C32 1.405(12) . ?
C31 C34 1.502(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.369(11) . ?
C33 H33 0.9300 . ?
C34 H34D 0.9600 . ?
C34 H34E 0.9600 . ?
C34 H34F 0.9600 . ?
Ni1' Cl1' 2.205(3) . ?
Ni1' P1' 2.117(2) . ?
Ni1' N1' 1.940(5) . ?
Ni1' C13' 1.869(7) . ?
P1' O1' 1.649(6) . ?
P1' C1' 1.799(10) . ?
P1' C7' 1.729(12) . ?
P1' C7'A 1.902(12) . ?
O1' C14' 1.414(9) . ?
N1' C19' 1.293(9) . ?
N1' C21' 1.491(10) . ?
N2' C19' 1.337(9) . ?
N2' C20' 1.474(10) . ?
N2' C28' 1.418(9) . ?
C1' C2' 1.373(12) . ?
C1' C6' 1.347(16) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.407(16) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.338(18) . ?
C4' H4' 0.9300 . ?
C4' C5' 1.355(17) . ?
C5' H5' 0.9300 . ?
C5' C6' 1.383(18) . ?
C6' H6' 0.9300 . ?
C7' C8' 1.3900 . ?
C7' C12' 1.3900 . ?
C8' H8' 0.9300 . ?
C8' C9' 1.3900 . ?
C9' H9' 0.9300 . ?
C9' C10' 1.3900 . ?
C10' H10' 0.9300 . ?
C10' C11' 1.3900 . ?
C11' H11' 0.9300 . ?
C11' C12' 1.3900 . ?
C12' H12' 0.9300 . ?
C9'A H9'A 0.9300 . ?
C9'A C8'A 1.3900 . ?
C9'A C10B 1.3900 . ?
C8'A H8'A 0.9300 . ?
C8'A C7'A 1.3900 . ?
C7'A C12B 1.3900 . ?
C12B H12B 0.9300 . ?
C12B C11B 1.3900 . ?
C11B H11B 0.9300 . ?
C11B C10B 1.3900 . ?
C10B H10B 0.9300 . ?
C13' C14' 1.370(11) . ?
C13' C18' 1.402(9) . ?
C14' C15' 1.383(13) . ?
C15' H15' 0.9300 . ?
C15' C16' 1.408(11) . ?
C16' H16' 0.9300 . ?
C16' C17' 1.369(12) . ?
C17' H17' 0.9300 . ?
C17' C18' 1.386(11) . ?
C18' C19' 1.471(11) . ?
C20' H20A 0.9700 . ?
C20' H20B 0.9700 . ?
C20' C21' 1.569(10) . ?
C21' H21' 0.9800 . ?
C21' C22' 1.508(12) . ?
C22' C23' 1.357(11) . ?
C22' C27' 1.362(13) . ?
C23' H23' 0.9300 . ?
C23' C24' 1.437(18) . ?
C24' H24' 0.9300 . ?
C24' C25' 1.33(2) . ?
C25' H25' 0.9300 . ?
C25' C26' 1.357(14) . ?
C26' H26' 0.9300 . ?
C26' C27' 1.385(14) . ?
C27' H27' 0.9300 . ?
C28' C29' 1.379(12) . ?
C28' C33' 1.354(13) . ?
C29' H29' 0.9300 . ?
C29' C30' 1.388(11) . ?
C30' H30' 0.9300 . ?
C30' C31' 1.367(16) . ?
C31' C32' 1.358(17) . ?
C31' C34' 1.534(11) . ?
C32' H32' 0.9300 . ?
C32' C33' 1.378(14) . ?
C33' H33' 0.9300 . ?
C34' H34A 0.9600 . ?
C34' H34B 0.9600 . ?
C34' H34C 0.9600 . ?
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 C14 4.8(5) . . . . ?
Ni1 P1 C1 C2 71.2(7) . . . . ?
Ni1 P1 C1 C6 -104.8(6) . . . . ?
Ni1 P1 C7 C8 -136.9(6) . . . . ?
Ni1 P1 C7 C12 42.9(9) . . . . ?
Ni1 N1 C19 N2 -176.4(4) . . . . ?
Ni1 N1 C19 C18 0.3(7) . . . . ?
Ni1 N1 C21 C20 -174.7(5) . . . . ?
Ni1 N1 C21 C22 62.9(8) . . . . ?
Ni1 C13 C14 O1 -0.9(9) . . . . ?
Ni1 C13 C14 C15 179.4(6) . . . . ?
Ni1 C13 C18 C17 180.0(6) . . . . ?
Ni1 C13 C18 C19 1.2(7) . . . . ?
P1 Ni1 C13 C14 3.2(5) . . . . ?
P1 Ni1 C13 C18 -178.1(5) . . . . ?
P1 O1 C14 C13 -2.9(8) . . . . ?
P1 O1 C14 C15 176.8(6) . . . . ?
P1 C1 C2 C3 -177.9(6) . . . . ?
P1 C1 C6 C5 177.7(8) . . . . ?
P1 C7 C8 C9 -179.7(7) . . . . ?
P1 C7 C12 C11 179.8(10) . . . . ?
O1 P1 C1 C2 -47.7(6) . . . . ?
O1 P1 C1 C6 136.3(7) . . . . ?
O1 P1 C7 C8 -18.8(7) . . . . ?
O1 P1 C7 C12 161.0(8) . . . . ?
O1 C14 C15 C16 -179.4(7) . . . . ?
N1 Ni1 C13 C14 -179.6(6) . . . . ?
N1 Ni1 C13 C18 -0.9(5) . . . . ?
N1 C21 C22 C23 22.3(10) . . . . ?
N1 C21 C22 C27 -161.1(6) . . . . ?
N2 C20 C21 N1 -20.0(6) . . . . ?
N2 C20 C21 C22 101.9(6) . . . . ?
N2 C28 C29 C30 176.8(6) . . . . ?
N2 C28 C33 C32 -175.5(7) . . . . ?
C1 P1 O1 C14 132.1(5) . . . . ?
C1 P1 C7 C8 86.6(7) . . . . ?
C1 P1 C7 C12 -93.6(8) . . . . ?
C1 C2 C3 C4 0.7(13) . . . . ?
C2 C1 C6 C5 1.7(13) . . . . ?
C2 C3 C4 C5 0.6(15) . . . . ?
C3 C4 C5 C6 -0.6(17) . . . . ?
C4 C5 C6 C1 -0.5(16) . . . . ?
C6 C1 C2 C3 -1.8(12) . . . . ?
C7 P1 O1 C14 -118.4(5) . . . . ?
C7 P1 C1 C2 -154.6(6) . . . . ?
C7 P1 C1 C6 29.3(7) . . . . ?
C7 C8 C9 C10 -0.4(16) . . . . ?
C8 C7 C12 C11 -0.4(17) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 C7 0(2) . . . . ?
C12 C7 C8 C9 0.5(14) . . . . ?
C13 C14 C15 C16 0.3(12) . . . . ?
C13 C18 C19 N1 -0.9(8) . . . . ?
C13 C18 C19 N2 175.1(6) . . . . ?
C14 C13 C18 C17 -1.3(10) . . . . ?
C14 C13 C18 C19 179.9(6) . . . . ?
C14 C15 C16 C17 -0.8(12) . . . . ?
C15 C16 C17 C18 0.3(12) . . . . ?
C16 C17 C18 C13 0.8(11) . . . . ?
C16 C17 C18 C19 179.3(7) . . . . ?
C17 C18 C19 N1 -179.5(7) . . . . ?
C17 C18 C19 N2 -3.4(12) . . . . ?
C18 C13 C14 O1 -179.5(6) . . . . ?
C18 C13 C14 C15 0.8(11) . . . . ?
C19 N1 C21 C20 15.5(7) . . . . ?
C19 N1 C21 C22 -106.9(6) . . . . ?
C19 N2 C20 C21 18.2(7) . . . . ?
C19 N2 C28 C29 49.1(10) . . . . ?
C19 N2 C28 C33 -136.2(7) . . . . ?
C20 N2 C19 N1 -9.5(8) . . . . ?
C20 N2 C19 C18 174.5(6) . . . . ?
C20 N2 C28 C29 -96.7(7) . . . . ?
C20 N2 C28 C33 78.1(8) . . . . ?
C20 C21 C22 C23 -93.7(9) . . . . ?
C20 C21 C22 C27 82.9(8) . . . . ?
C21 N1 C19 N2 -4.4(8) . . . . ?
C21 N1 C19 C18 172.2(5) . . . . ?
C21 C22 C23 C24 177.9(10) . . . . ?
C21 C22 C27 C26 -178.1(7) . . . . ?
C22 C23 C24 C25 -1(2) . . . . ?
C23 C22 C27 C26 -1.3(12) . . . . ?
C23 C24 C25 C26 0.0(19) . . . . ?
C24 C25 C26 C27 -0.1(15) . . . . ?
C25 C26 C27 C22 0.7(13) . . . . ?
C27 C22 C23 C24 1.2(15) . . . . ?
C28 N2 C19 N1 -158.6(6) . . . . ?
C28 N2 C19 C18 25.3(11) . . . . ?
C28 N2 C20 C21 170.5(5) . . . . ?
C28 C29 C30 C31 -2.1(11) . . . . ?
C29 C28 C33 C32 -0.6(11) . . . . ?
C29 C30 C31 C32 0.6(11) . . . . ?
C29 C30 C31 C34 179.5(8) . . . . ?
C30 C31 C32 C33 0.9(12) . . . . ?
C31 C32 C33 C28 -0.9(12) . . . . ?
C33 C28 C29 C30 2.1(10) . . . . ?
C34 C31 C32 C33 -178.0(8) . . . . ?
Ni1' P1' O1' C14' 8.0(7) . . . . ?
Ni1' P1' C1' C2' 72.8(6) . . . . ?
Ni1' P1' C1' C6' -107.5(8) . . . . ?
Ni1' P1' C7' C8' -33.5(12) . . . . ?
Ni1' P1' C7' C12' 154.5(8) . . . . ?
Ni1' N1' C19' N2' 167.2(6) . . . . ?
Ni1' N1' C19' C18' -10.6(10) . . . . ?
Ni1' N1' C21' C20' -156.7(6) . . . . ?
Ni1' N1' C21' C22' 82.5(9) . . . . ?
Ni1' C13' C14' O1' 0.1(14) . . . . ?
Ni1' C13' C14' C15' -178.1(9) . . . . ?
Ni1' C13' C18' C17' 178.6(7) . . . . ?
Ni1' C13' C18' C19' -2.6(10) . . . . ?
P1' Ni1' C13' C14' 4.1(8) . . . . ?
P1' Ni1' C13' C18' -178.0(7) . . . . ?
P1' O1' C14' C13' -5.7(12) . . . . ?
P1' O1' C14' C15' 172.6(9) . . . . ?
P1' C1' C2' C3' -180.0(7) . . . . ?
P1' C1' C6' C5' 178.8(9) . . . . ?
P1' C7' C8' C9' -172.3(13) . . . . ?
P1' C7' C12' C11' 171.7(14) . . . . ?
P1' C7'A C12B C11B 176.8(12) . . . . ?
O1' P1' C1' C2' -170.0(6) . . . . ?
O1' P1' C1' C6' 9.8(8) . . . . ?
O1' P1' C7' C8' -154.3(9) . . . . ?
O1' P1' C7' C12' 33.7(11) . . . . ?
O1' C14' C15' C16' -179.9(10) . . . . ?
N1' Ni1' C13' C14' -180.0(9) . . . . ?
N1' Ni1' C13' C18' -2.1(7) . . . . ?
N1' C21' C22' C23' -120.0(8) . . . . ?
N1' C21' C22' C27' 61.1(9) . . . . ?
N2' C20' C21' N1' -13.2(9) . . . . ?
N2' C20' C21' C22' 106.2(8) . . . . ?
N2' C28' C29' C30' -175.9(8) . . . . ?
N2' C28' C33' C32' 176.8(10) . . . . ?
C1' P1' O1' C14' -114.1(7) . . . . ?
C1' P1' C7' C8' 102.1(10) . . . . ?
C1' P1' C7' C12' -69.9(11) . . . . ?
C1' C2' C3' C4' 0.7(15) . . . . ?
C2' C1' C6' C5' -1.5(16) . . . . ?
C2' C3' C4' C5' -0.4(19) . . . . ?
C3' C4' C5' C6' -1(2) . . . . ?
C4' C5' C6' C1' 2(2) . . . . ?
C6' C1' C2' C3' 0.2(13) . . . . ?
C7' P1' O1' C14' 143.1(9) . . . . ?
C7' P1' C1' C2' -70.1(8) . . . . ?
C7' P1' C1' C6' 109.7(10) . . . . ?
C7' C8' C9' C10' 0.0 . . . . ?
C8' C7' C12' C11' 0.0 . . . . ?
C8' C9' C10' C11' 0.0 . . . . ?
C9' C10' C11' C12' 0.0 . . . . ?
C10' C11' C12' C7' 0.0 . . . . ?
C12' C7' C8' C9' 0.0 . . . . ?
C9'A C8'A C7'A P1' -176.8(12) . . . . ?
C9'A C8'A C7'A C12B 0.0 . . . . ?
C8'A C9'A C10B C11B 0.0 . . . . ?
C8'A C7'A C12B C11B 0.0 . . . . ?
C7'A P1' O1' C14' 139.0(8) . . . . ?
C7'A P1' C1' C2' -59.7(8) . . . . ?
C7'A P1' C1' C6' 120.1(9) . . . . ?
C7'A C12B C11B C10B 0.0 . . . . ?
C12B C11B C10B C9'A 0.0 . . . . ?
C10B C9'A C8'A C7'A 0.0 . . . . ?
C13' C14' C15' C16' -1.7(18) . . . . ?
C13' C18' C19' N1' 8.5(11) . . . . ?
C13' C18' C19' N2' -169.0(9) . . . . ?
C14' C13' C18' C17' -3.3(14) . . . . ?
C14' C13' C18' C19' 175.5(9) . . . . ?
C14' C15' C16' C17' -1.2(19) . . . . ?
C15' C16' C17' C18' 1.7(18) . . . . ?
C16' C17' C18' C13' 0.6(15) . . . . ?
C16' C17' C18' C19' -177.9(10) . . . . ?
C17' C18' C19' N1' -172.9(9) . . . . ?
C17' C18' C19' N2' 9.6(17) . . . . ?
C18' C13' C14' O1' -177.8(8) . . . . ?
C18' C13' C14' C15' 4.0(16) . . . . ?
C19' N1' C21' C20' 9.9(9) . . . . ?
C19' N1' C21' C22' -110.9(7) . . . . ?
C19' N2' C20' C21' 13.0(10) . . . . ?
C19' N2' C28' C29' -73.5(12) . . . . ?
C19' N2' C28' C33' 108.1(12) . . . . ?
C20' N2' C19' N1' -7.7(11) . . . . ?
C20' N2' C19' C18' 169.8(9) . . . . ?
C20' N2' C28' C29' 106.0(10) . . . . ?
C20' N2' C28' C33' -72.4(12) . . . . ?
C20' C21' C22' C23' 126.1(9) . . . . ?
C20' C21' C22' C27' -52.8(11) . . . . ?
C21' N1' C19' N2' -2.0(11) . . . . ?
C21' N1' C19' C18' -179.9(7) . . . . ?
C21' C22' C23' C24' 178.7(9) . . . . ?
C21' C22' C27' C26' -178.6(8) . . . . ?
C22' C23' C24' C25' 0.9(18) . . . . ?
C23' C22' C27' C26' 2.4(14) . . . . ?
C23' C24' C25' C26' 0.6(19) . . . . ?
C24' C25' C26' C27' -0.6(17) . . . . ?
C25' C26' C27' C22' -1.0(15) . . . . ?
C27' C22' C23' C24' -2.3(14) . . . . ?
C28' N2' C19' N1' 171.9(8) . . . . ?
C28' N2' C19' C18' -10.6(16) . . . . ?
C28' N2' C20' C21' -166.6(7) . . . . ?
C28' C29' C30' C31' -2.0(15) . . . . ?
C29' C28' C33' C32' -1.6(17) . . . . ?
C29' C30' C31' C32' 0.6(16) . . . . ?
C29' C30' C31' C34' 176.6(9) . . . . ?
C30' C31' C32' C33' 0.4(19) . . . . ?
C31' C32' C33' C28' 0(2) . . . . ?
C33' C28' C29' C30' 2.5(15) . . . . ?
C34' C31' C32' C33' -175.4(12) . . . . ?
