#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/69/2016965.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2016965
loop_
_publ_author_name
'Li, Lidong'
'Gomes, Clara S. B.'
'Figueira, Cláudia A.'
'Gomes, Pedro T.'
'Duarte, M. Teresa'
_publ_section_title
;
 trans-Chlorido(phenyl)bis(triphenylphosphine)nickel(II) and its
 1:1 cocrystal with chloridobis(triphenylphosphine)nickel(I)
;
_journal_coeditor_code           GD3267
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m110
_journal_page_last               m114
_journal_paper_doi               10.1107/S0108270109002492
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C6 H5) Cl (C18 H15 P)2]'
_chemical_formula_moiety         'C42 H35 Cl Ni P2'
_chemical_formula_sum            'C42 H35 Cl Ni P2'
_chemical_formula_weight         695.80
_chemical_name_systematic
;
trans-chlorido(phenyl)bis(triphenylphosphine)nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.139(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6010(10)
_cell_length_b                   11.8690(9)
_cell_length_c                   19.857(2)
_cell_measurement_reflns_used    6083
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      2.71
_cell_volume                     3405.8(5)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae et al.,  2006)'
_computing_publication_material
'enCIFer (Allen et al.,  2004) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            77866
_diffrn_reflns_theta_full        25.81
_diffrn_reflns_theta_max         25.81
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.9551
_exptl_absorpt_correction_T_min  0.8800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0314
_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)+(0.0306P)²+1.391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                5091
_reflns_number_total             6506
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gd3267.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016965
_cod_database_fobs_code          2016965
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.270802(17) 0.41758(2) 0.077518(13) 0.01862(8) Uani d . 1 . .
Cl Cl 0.36107(4) 0.38722(4) 0.19284(3) 0.02837(13) Uani d . 1 . .
P P1 0.26377(4) 0.23528(4) 0.05103(3) 0.01915(12) Uani d . 1 . .
P P2 0.29885(4) 0.59967(4) 0.09728(3) 0.02008(12) Uani d . 1 . .
C C11 0.37710(14) 0.16781(17) 0.08610(11) 0.0233(5) Uani d . 1 . .
C C12 0.38877(16) 0.05381(19) 0.10179(12) 0.0339(5) Uani d . 1 . .
H H12 0.3378 0.0095 0.0974 0.041 Uiso calc R 1 . .
C C13 0.47575(19) 0.0053(2) 0.12394(15) 0.0482(7) Uani d . 1 . .
H H13 0.4835 -0.0710 0.1354 0.058 Uiso calc R 1 . .
C C14 0.55060(18) 0.0708(3) 0.12881(14) 0.0493(7) Uani d . 1 . .
H H14 0.6090 0.0383 0.1430 0.059 Uiso calc R 1 . .
C C15 0.53997(16) 0.1837(2) 0.11299(13) 0.0424(6) Uani d . 1 . .
H H15 0.5909 0.2271 0.1159 0.051 Uiso calc R 1 . .
C C16 0.45399(15) 0.2330(2) 0.09275(12) 0.0326(5) Uani d . 1 . .
H H16 0.4473 0.3099 0.0835 0.039 Uiso calc R 1 . .
C C21 0.19287(13) 0.15443(16) 0.08896(11) 0.0202(4) Uani d . 1 . .
C C22 0.15294(15) 0.05157(17) 0.05957(12) 0.0278(5) Uani d . 1 . .
H H22 0.1597 0.0243 0.0179 0.033 Uiso calc R 1 . .
C C23 0.10349(16) -0.01028(18) 0.09161(12) 0.0314(5) Uani d . 1 . .
H H23 0.0770 -0.0786 0.0714 0.038 Uiso calc R 1 . .
C C24 0.09348(15) 0.02917(18) 0.15325(12) 0.0292(5) Uani d . 1 . .
H H24 0.0606 -0.0128 0.1750 0.035 Uiso calc R 1 . .
C C25 0.13202(15) 0.13089(18) 0.18287(12) 0.0292(5) Uani d . 1 . .
H H25 0.1249 0.1575 0.2245 0.035 Uiso calc R 1 . .
C C26 0.18124(14) 0.19343(17) 0.15095(11) 0.0238(5) Uani d . 1 . .
H H26 0.2068 0.2622 0.1711 0.029 Uiso calc R 1 . .
C C31 0.22009(14) 0.19332(16) -0.04478(11) 0.0217(4) Uani d . 1 . .
C C36 0.28093(16) 0.16878(17) -0.07955(12) 0.0275(5) Uani d . 1 . .
H H36 0.3444 0.1677 -0.0529 0.033 Uiso calc R 1 . .
C C35 0.24730(18) 0.14597(18) -0.15366(12) 0.0350(6) Uani d . 1 . .
H H35 0.2883 0.1299 -0.1763 0.042 Uiso calc R 1 . .
C C34 0.15395(19) 0.14701(18) -0.19344(12) 0.0365(6) Uani d . 1 . .
H H34 0.1317 0.1311 -0.2429 0.044 Uiso calc R 1 . .
C C33 0.09294(17) 0.17170(18) -0.16003(12) 0.0340(6) Uani d . 1 . .
H H33 0.0297 0.1733 -0.1872 0.041 Uiso calc R 1 . .
C C32 0.12580(15) 0.19407(17) -0.08615(12) 0.0280(5) Uani d . 1 . .
H H32 0.0842 0.2098 -0.0640 0.034 Uiso calc R 1 . .
C C41 0.42249(14) 0.61628(16) 0.11985(11) 0.0216(4) Uani d . 1 . .
C C42 0.48365(15) 0.63308(18) 0.19039(12) 0.0282(5) Uani d . 1 . .
H H42 0.4615 0.6435 0.2274 0.034 Uiso calc R 1 . .
C C43 0.57830(16) 0.6344(2) 0.20606(13) 0.0336(5) Uani d . 1 . .
H H43 0.6193 0.6453 0.2537 0.040 Uiso calc R 1 . .
C C44 0.61182(16) 0.61977(19) 0.15184(13) 0.0331(5) Uani d . 1 . .
H H44 0.6752 0.6211 0.1626 0.040 Uiso calc R 1 . .
C C45 0.55096(16) 0.60313(19) 0.08142(13) 0.0333(5) Uani d . 1 . .
H H45 0.5734 0.5936 0.0445 0.040 Uiso calc R 1 . .
C C46 0.45689(15) 0.60055(18) 0.06537(12) 0.0286(5) Uani d . 1 . .
H H46 0.4162 0.5882 0.0178 0.034 Uiso calc R 1 . .
C C51 0.27388(14) 0.66309(17) 0.17147(11) 0.0225(5) Uani d . 1 . .
C C52 0.29719(17) 0.77480(18) 0.19139(12) 0.0329(5) Uani d . 1 . .
H H52 0.3305 0.8159 0.1695 0.039 Uiso calc R 1 . .
C C53 0.27097(19) 0.8250(2) 0.24371(13) 0.0408(6) Uani d . 1 . .
H H53 0.2871 0.8995 0.2571 0.049 Uiso calc R 1 . .
C C54 0.22138(17) 0.7653(2) 0.27576(12) 0.0376(6) Uani d . 1 . .
H H54 0.2035 0.7995 0.3106 0.045 Uiso calc R 1 . .
C C55 0.19793(16) 0.6548(2) 0.25650(12) 0.0340(6) Uani d . 1 . .
H H55 0.1642 0.6143 0.2783 0.041 Uiso calc R 1 . .
C C56 0.22454(14) 0.60390(18) 0.20481(11) 0.0266(5) Uani d . 1 . .
H H56 0.2090 0.5290 0.1923 0.032 Uiso calc R 1 . .
C C61 0.24311(15) 0.70392(16) 0.02609(11) 0.0231(5) Uani d . 1 . .
C C66 0.29020(16) 0.78075(18) 0.00011(12) 0.0296(5) Uani d . 1 . .
H H66 0.3545 0.7807 0.0183 0.036 Uiso calc R 1 . .
C C65 0.24083(19) 0.85791(19) -0.05325(13) 0.0376(6) Uani d . 1 . .
H H65 0.2724 0.9091 -0.0709 0.045 Uiso calc R 1 . .
C C64 0.14618(19) 0.8589(2) -0.07987(13) 0.0397(6) Uani d . 1 . .
H H64 0.1138 0.9105 -0.1157 0.048 Uiso calc R 1 . .
C C63 0.09874(17) 0.7844(2) -0.05402(12) 0.0365(6) Uani d . 1 . .
H H63 0.0344 0.7858 -0.0719 0.044 Uiso calc R 1 . .
C C62 0.14690(16) 0.70724(18) -0.00125(12) 0.0308(5) Uani d . 1 . .
H H62 0.1146 0.6568 0.0162 0.037 Uiso calc R 1 . .
C C71 0.18264(14) 0.44409(16) -0.01655(10) 0.0197(4) Uani d . 1 . .
C C76 0.20491(15) 0.47127(17) -0.07631(11) 0.0241(5) Uani d . 1 . .
H H76 0.2668 0.4785 -0.0701 0.029 Uiso calc R 1 . .
C C75 0.13721(17) 0.48768(18) -0.14451(12) 0.0329(6) Uani d . 1 . .
H H75 0.1540 0.5050 -0.1836 0.040 Uiso calc R 1 . .
C C74 0.04551(18) 0.4786(2) -0.15490(13) 0.0402(6) Uani d . 1 . .
H H74 0.0000 0.4896 -0.2008 0.048 Uiso calc R 1 . .
C C73 0.02134(16) 0.4530(2) -0.09683(13) 0.0390(6) Uani d . 1 . .
H H73 -0.0408 0.4475 -0.1035 0.047 Uiso calc R 1 . .
C C72 0.08879(15) 0.43532(18) -0.02846(12) 0.0285(5) Uani d . 1 . .
H H72 0.0713 0.4173 0.0101 0.034 Uiso calc R 1 . .
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'
P P 0.1023 0.0942 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C71 Ni P2 . . 91.98(6) ?
C71 Ni Cl . . 173.29(6) ?
P2 Ni Cl . . 88.24(2) ?
C71 Ni P1 . . 88.59(6) ?
P2 Ni P1 . . 169.69(2) ?
Cl Ni P1 . . 92.39(2) ?
C11 P1 C21 . . 105.21(9) ?
C11 P1 C31 . . 101.83(9) ?
C21 P1 C31 . . 103.85(9) ?
C11 P1 Ni . . 112.54(7) ?
C21 P1 Ni . . 113.43(7) ?
C31 P1 Ni . . 118.49(6) ?
C41 P2 C51 . . 106.62(9) ?
C41 P2 C61 . . 105.53(9) ?
C51 P2 C61 . . 99.25(9) ?
C41 P2 Ni . . 105.68(7) ?
C51 P2 Ni . . 117.32(7) ?
C61 P2 Ni . . 121.23(7) ?
C12 C11 C16 . . 119.1(2) ?
C12 C11 P1 . . 122.77(17) ?
C16 C11 P1 . . 118.00(16) ?
C13 C12 C11 . . 120.5(2) ?
C13 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
C14 C13 C12 . . 119.4(2) ?
C14 C13 H13 . . 120.3 ?
C12 C13 H13 . . 120.3 ?
C15 C14 C13 . . 120.7(2) ?
C15 C14 H14 . . 119.7 ?
C13 C14 H14 . . 119.7 ?
C14 C15 C16 . . 120.1(2) ?
C14 C15 H15 . . 119.9 ?
C16 C15 H15 . . 119.9 ?
C15 C16 C11 . . 120.1(2) ?
C15 C16 H16 . . 119.9 ?
C11 C16 H16 . . 119.9 ?
C26 C21 C22 . . 118.39(18) ?
C26 C21 P1 . . 119.45(15) ?
C22 C21 P1 . . 122.10(16) ?
C23 C22 C21 . . 120.8(2) ?
C23 C22 H22 . . 119.6 ?
C21 C22 H22 . . 119.6 ?
C24 C23 C22 . . 120.0(2) ?
C24 C23 H23 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
C23 C24 C25 . . 120.1(2) ?
C23 C24 H24 . . 120.0 ?
C25 C24 H24 . . 120.0 ?
C24 C25 C26 . . 120.2(2) ?
C24 C25 H25 . . 119.9 ?
C26 C25 H25 . . 119.9 ?
C25 C26 C21 . . 120.54(19) ?
C25 C26 H26 . . 119.7 ?
C21 C26 H26 . . 119.7 ?
C32 C31 C36 . . 118.30(19) ?
C32 C31 P1 . . 120.62(16) ?
C36 C31 P1 . . 120.88(16) ?
C35 C36 C31 . . 120.5(2) ?
C35 C36 H36 . . 119.8 ?
C31 C36 H36 . . 119.8 ?
C34 C35 C36 . . 120.2(2) ?
C34 C35 H35 . . 119.9 ?
C36 C35 H35 . . 119.9 ?
C35 C34 C33 . . 120.0(2) ?
C35 C34 H34 . . 120.0 ?
C33 C34 H34 . . 120.0 ?
C34 C33 C32 . . 120.2(2) ?
C34 C33 H33 . . 119.9 ?
C32 C33 H33 . . 119.9 ?
C33 C32 C31 . . 120.8(2) ?
C33 C32 H32 . . 119.6 ?
C31 C32 H32 . . 119.6 ?
C42 C41 C46 . . 119.17(19) ?
C42 C41 P2 . . 121.94(16) ?
C46 C41 P2 . . 118.59(16) ?
C41 C42 C43 . . 119.9(2) ?
C41 C42 H42 . . 120.0 ?
C43 C42 H42 . . 120.0 ?
C44 C43 C42 . . 120.6(2) ?
C44 C43 H43 . . 119.7 ?
C42 C43 H43 . . 119.7 ?
C43 C44 C45 . . 119.6(2) ?
C43 C44 H44 . . 120.2 ?
C45 C44 H44 . . 120.2 ?
C44 C45 C46 . . 120.3(2) ?
C44 C45 H45 . . 119.9 ?
C46 C45 H45 . . 119.9 ?
C45 C46 C41 . . 120.4(2) ?
C45 C46 H46 . . 119.8 ?
C41 C46 H46 . . 119.8 ?
C56 C51 C52 . . 118.77(19) ?
C56 C51 P2 . . 120.31(16) ?
C52 C51 P2 . . 120.69(16) ?
C53 C52 C51 . . 120.2(2) ?
C53 C52 H52 . . 119.9 ?
C51 C52 H52 . . 119.9 ?
C54 C53 C52 . . 120.2(2) ?
C54 C53 H53 . . 119.9 ?
C52 C53 H53 . . 119.9 ?
C53 C54 C55 . . 120.1(2) ?
C53 C54 H54 . . 119.9 ?
C55 C54 H54 . . 119.9 ?
C54 C55 C56 . . 120.0(2) ?
C54 C55 H55 . . 120.0 ?
C56 C55 H55 . . 120.0 ?
C51 C56 C55 . . 120.7(2) ?
C51 C56 H56 . . 119.6 ?
C55 C56 H56 . . 119.6 ?
C66 C61 C62 . . 118.8(2) ?
C66 C61 P2 . . 124.54(17) ?
C62 C61 P2 . . 116.66(16) ?
C61 C66 C65 . . 119.8(2) ?
C61 C66 H66 . . 120.1 ?
C65 C66 H66 . . 120.1 ?
C64 C65 C66 . . 120.4(2) ?
C64 C65 H65 . . 119.8 ?
C66 C65 H65 . . 119.8 ?
C65 C64 C63 . . 120.4(2) ?
C65 C64 H64 . . 119.8 ?
C63 C64 H64 . . 119.8 ?
C64 C63 C62 . . 119.7(2) ?
C64 C63 H63 . . 120.1 ?
C62 C63 H63 . . 120.1 ?
C63 C62 C61 . . 120.9(2) ?
C63 C62 H62 . . 119.6 ?
C61 C62 H62 . . 119.6 ?
C76 C71 C72 . . 117.06(19) ?
C76 C71 Ni . . 124.05(15) ?
C72 C71 Ni . . 118.88(15) ?
C75 C76 C71 . . 121.5(2) ?
C75 C76 H76 . . 119.2 ?
C71 C76 H76 . . 119.2 ?
C74 C75 C76 . . 120.4(2) ?
C74 C75 H75 . . 119.8 ?
C76 C75 H75 . . 119.8 ?
C75 C74 C73 . . 119.4(2) ?
C75 C74 H74 . . 120.3 ?
C73 C74 H74 . . 120.3 ?
C74 C73 C72 . . 120.5(2) ?
C74 C73 H73 . . 119.7 ?
C72 C73 H73 . . 119.7 ?
C73 C72 C71 . . 121.0(2) ?
C73 C72 H72 . . 119.5 ?
C71 C72 H72 . . 119.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni C71 . 1.8825(19) ?
Ni P2 . 2.2107(6) ?
Ni Cl . 2.2195(6) ?
Ni P1 . 2.2197(6) ?
P1 C11 . 1.823(2) ?
P1 C21 . 1.827(2) ?
P1 C31 . 1.832(2) ?
P2 C41 . 1.819(2) ?
P2 C51 . 1.822(2) ?
P2 C61 . 1.833(2) ?
C11 C12 . 1.385(3) ?
C11 C16 . 1.391(3) ?
C12 C13 . 1.384(3) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.376(4) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.372(4) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.377(3) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C21 C26 . 1.390(3) ?
C21 C22 . 1.395(3) ?
C22 C23 . 1.382(3) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.373(3) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.378(3) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.382(3) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C31 C32 . 1.389(3) ?
C31 C36 . 1.399(3) ?
C36 C35 . 1.390(3) ?
C36 H36 . 0.9300 ?
C35 C34 . 1.370(3) ?
C35 H35 . 0.9300 ?
C34 C33 . 1.381(3) ?
C34 H34 . 0.9300 ?
C33 C32 . 1.385(3) ?
C33 H33 . 0.9300 ?
C32 H32 . 0.9300 ?
C41 C42 . 1.380(3) ?
C41 C46 . 1.390(3) ?
C42 C43 . 1.390(3) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.374(3) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.377(3) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.380(3) ?
C45 H45 . 0.9300 ?
C46 H46 . 0.9300 ?
C51 C56 . 1.381(3) ?
C51 C52 . 1.392(3) ?
C52 C53 . 1.387(3) ?
C52 H52 . 0.9300 ?
C53 C54 . 1.370(3) ?
C53 H53 . 0.9300 ?
C54 C55 . 1.377(3) ?
C54 H54 . 0.9300 ?
C55 C56 . 1.382(3) ?
C55 H55 . 0.9300 ?
C56 H56 . 0.9300 ?
C61 C66 . 1.387(3) ?
C61 C62 . 1.391(3) ?
C66 C65 . 1.393(3) ?
C66 H66 . 0.9300 ?
C65 C64 . 1.368(4) ?
C65 H65 . 0.9300 ?
C64 C63 . 1.371(3) ?
C64 H64 . 0.9300 ?
C63 C62 . 1.381(3) ?
C63 H63 . 0.9300 ?
C62 H62 . 0.9300 ?
C71 C76 . 1.394(3) ?
C71 C72 . 1.396(3) ?
C76 C75 . 1.382(3) ?
C76 H76 . 0.9300 ?
C75 C74 . 1.370(3) ?
C75 H75 . 0.9300 ?
C74 C73 . 1.376(3) ?
C74 H74 . 0.9300 ?
C73 C72 . 1.385(3) ?
C73 H73 . 0.9300 ?
C72 H72 . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C71 Ni P1 C11 . . . . 139.55(9) ?
P2 Ni P1 C11 . . . . 46.25(15) ?
Cl Ni P1 C11 . . . . -47.09(7) ?
C71 Ni P1 C21 . . . . -101.14(9) ?
P2 Ni P1 C21 . . . . 165.56(13) ?
Cl Ni P1 C21 . . . . 72.22(7) ?
C71 Ni P1 C31 . . . . 21.00(10) ?
P2 Ni P1 C31 . . . . -72.30(16) ?
Cl Ni P1 C31 . . . . -165.64(8) ?
C71 Ni P2 C41 . . . . -123.24(9) ?
Cl Ni P2 C41 . . . . 63.47(7) ?
P1 Ni P2 C41 . . . . -30.24(15) ?
C71 Ni P2 C51 . . . . 118.12(10) ?
Cl Ni P2 C51 . . . . -55.18(8) ?
P1 Ni P2 C51 . . . . -148.88(14) ?
C71 Ni P2 C61 . . . . -3.55(10) ?
Cl Ni P2 C61 . . . . -176.84(8) ?
P1 Ni P2 C61 . . . . 89.46(15) ?
C21 P1 C11 C12 . . . . 30.5(2) ?
C31 P1 C11 C12 . . . . -77.57(19) ?
Ni P1 C11 C12 . . . . 154.50(16) ?
C21 P1 C11 C16 . . . . -153.71(17) ?
C31 P1 C11 C16 . . . . 98.21(17) ?
Ni P1 C11 C16 . . . . -29.71(18) ?
C16 C11 C12 C13 . . . . 0.1(3) ?
P1 C11 C12 C13 . . . . 175.88(19) ?
C11 C12 C13 C14 . . . . -1.4(4) ?
C12 C13 C14 C15 . . . . 1.0(4) ?
C13 C14 C15 C16 . . . . 0.7(4) ?
C14 C15 C16 C11 . . . . -2.0(4) ?
C12 C11 C16 C15 . . . . 1.5(3) ?
P1 C11 C16 C15 . . . . -174.41(17) ?
C11 P1 C21 C26 . . . . 97.56(17) ?
C31 P1 C21 C26 . . . . -155.83(16) ?
Ni P1 C21 C26 . . . . -25.87(18) ?
C11 P1 C21 C22 . . . . -79.56(18) ?
C31 P1 C21 C22 . . . . 27.05(19) ?
Ni P1 C21 C22 . . . . 157.01(15) ?
C26 C21 C22 C23 . . . . -0.4(3) ?
P1 C21 C22 C23 . . . . 176.78(17) ?
C21 C22 C23 C24 . . . . -0.2(3) ?
C22 C23 C24 C25 . . . . 0.6(3) ?
C23 C24 C25 C26 . . . . -0.3(3) ?
C24 C25 C26 C21 . . . . -0.3(3) ?
C22 C21 C26 C25 . . . . 0.6(3) ?
P1 C21 C26 C25 . . . . -176.58(16) ?
C11 P1 C31 C32 . . . . 158.37(16) ?
C21 P1 C31 C32 . . . . 49.24(18) ?
Ni P1 C31 C32 . . . . -77.61(17) ?
C11 P1 C31 C36 . . . . -26.93(18) ?
C21 P1 C31 C36 . . . . -136.06(16) ?
Ni P1 C31 C36 . . . . 97.09(16) ?
C32 C31 C36 C35 . . . . 0.1(3) ?
P1 C31 C36 C35 . . . . -174.73(16) ?
C31 C36 C35 C34 . . . . -0.2(3) ?
C36 C35 C34 C33 . . . . 0.5(3) ?
C35 C34 C33 C32 . . . . -0.8(3) ?
C34 C33 C32 C31 . . . . 0.7(3) ?
C36 C31 C32 C33 . . . . -0.4(3) ?
P1 C31 C32 C33 . . . . 174.47(16) ?
C51 P2 C41 C42 . . . . 21.9(2) ?
C61 P2 C41 C42 . . . . 126.75(18) ?
Ni P2 C41 C42 . . . . -103.69(17) ?
C51 P2 C41 C46 . . . . -164.53(16) ?
C61 P2 C41 C46 . . . . -59.64(18) ?
Ni P2 C41 C46 . . . . 69.92(17) ?
C46 C41 C42 C43 . . . . 0.2(3) ?
P2 C41 C42 C43 . . . . 173.77(17) ?
C41 C42 C43 C44 . . . . 0.4(3) ?
C42 C43 C44 C45 . . . . -0.3(4) ?
C43 C44 C45 C46 . . . . -0.3(4) ?
C44 C45 C46 C41 . . . . 0.9(3) ?
C42 C41 C46 C45 . . . . -0.8(3) ?
P2 C41 C46 C45 . . . . -174.61(17) ?
C41 P2 C51 C56 . . . . -129.25(17) ?
C61 P2 C51 C56 . . . . 121.37(18) ?
Ni P2 C51 C56 . . . . -11.1(2) ?
C41 P2 C51 C52 . . . . 56.2(2) ?
C61 P2 C51 C52 . . . . -53.2(2) ?
Ni P2 C51 C52 . . . . 174.34(15) ?
C56 C51 C52 C53 . . . . -0.1(3) ?
P2 C51 C52 C53 . . . . 174.56(18) ?
C51 C52 C53 C54 . . . . -0.5(4) ?
C52 C53 C54 C55 . . . . 0.5(4) ?
C53 C54 C55 C56 . . . . 0.1(4) ?
C52 C51 C56 C55 . . . . 0.6(3) ?
P2 C51 C56 C55 . . . . -174.04(16) ?
C54 C55 C56 C51 . . . . -0.6(3) ?
C41 P2 C61 C66 . . . . -2.9(2) ?
C51 P2 C61 C66 . . . . 107.36(19) ?
Ni P2 C61 C66 . . . . -122.65(16) ?
C41 P2 C61 C62 . . . . 179.39(16) ?
C51 P2 C61 C62 . . . . -70.37(17) ?
Ni P2 C61 C62 . . . . 59.62(18) ?
C62 C61 C66 C65 . . . . -1.1(3) ?
P2 C61 C66 C65 . . . . -178.75(16) ?
C61 C66 C65 C64 . . . . 0.4(3) ?
C66 C65 C64 C63 . . . . 0.4(4) ?
C65 C64 C63 C62 . . . . -0.6(3) ?
C64 C63 C62 C61 . . . . -0.1(3) ?
C66 C61 C62 C63 . . . . 0.9(3) ?
P2 C61 C62 C63 . . . . 178.75(17) ?
P2 Ni C71 C76 . . . . 76.70(17) ?
P1 Ni C71 C76 . . . . -93.01(17) ?
P2 Ni C71 C72 . . . . -103.96(16) ?
P1 Ni C71 C72 . . . . 86.33(16) ?
C72 C71 C76 C75 . . . . -0.7(3) ?
Ni C71 C76 C75 . . . . 178.70(16) ?
C71 C76 C75 C74 . . . . 0.7(3) ?
C76 C75 C74 C73 . . . . 0.0(4) ?
C75 C74 C73 C72 . . . . -0.7(4) ?
C74 C73 C72 C71 . . . . 0.7(4) ?
C76 C71 C72 C73 . . . . 0.0(3) ?
Ni C71 C72 C73 . . . . -179.39(17) ?
