#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/07/2230775.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_2230775
loop_
_publ_author_name
'Zargarian, Davit'
'Salah, Abderrahmen'
_publ_section_title
;
 [2,6-Bis(diphenylphosphanyloxy)phenyl-κ³P,C¹,P']hydroxidonickel(II)
;
_journal_coeditor_code           LH5216
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m940
_journal_paper_doi               10.1107/S1600536811014267
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C30 H23 O2 P2) (O H)]'
_chemical_formula_moiety         'C30 H24 Ni O3 P2'
_chemical_formula_sum            'C30 H24 Ni O3 P2'
_chemical_formula_weight         553.14
_chemical_name_systematic
;
[2,6-Bis(diphenylphosphanyloxy)phenyl-
κ³P,C¹,P']hydroxidonickel(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
_cell_angle_beta                 90.150(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0626(7)
_cell_length_b                   9.8901(5)
_cell_length_c                   17.3820(8)
_cell_measurement_reflns_used    21489
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.09
_cell_measurement_theta_min      2.93
_cell_volume                     2589.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
UdMX (Maris, 2004) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34083
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         72.49
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    2.494
_exptl_absorpt_correction_T_max  0.8191
_exptl_absorpt_correction_T_min  0.3905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.906
_refine_ls_extinction_coef       0.00117(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0528
_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)+(0.1015P)²+1.2898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                4673
_reflns_number_total             5038
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh5216.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230775
_cod_database_fobs_code          2230775
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.72577(2) 0.61980(3) 0.137780(17) 0.02246(9) Uani d . 1 1 . .
P P1 0.61373(3) 0.53390(5) 0.19486(3) 0.02210(11) Uani d . 1 1 . .
P P2 0.84918(3) 0.64790(5) 0.07885(3) 0.02573(12) Uani d . 1 1 . .
O O3 0.69443(7) 0.82471(12) 0.15693(7) 0.0184(2) Uani d . 1 1 . .
H H3 0.6395 0.8362 0.1514 0.028 Uiso calc R 1 1 . .
O O1 0.62241(9) 0.36749(14) 0.18742(8) 0.0267(3) Uani d . 1 1 . .
O O2 0.88015(9) 0.49707(15) 0.04727(9) 0.0325(3) Uani d . 1 1 . .
C C6 0.82528(13) 0.3945(2) 0.07568(11) 0.0275(4) Uani d . 1 1 . .
C C1 0.75170(13) 0.43502(19) 0.11861(10) 0.0240(4) Uani d . 1 1 . .
C C25 0.41295(16) 0.6332(2) 0.04853(12) 0.0356(5) Uani d . 1 1 . .
H H25 0.4079 0.6635 -0.0032 0.043 Uiso calc R 1 1 . .
C C21 0.50399(12) 0.56683(19) 0.15661(10) 0.0245(4) Uani d . 1 1 . .
C C4 0.78711(15) 0.1620(2) 0.08622(13) 0.0341(5) Uani d . 1 1 . .
H H4 0.7991 0.0697 0.0751 0.041 Uiso calc R 1 1 . .
C C2 0.69701(12) 0.3306(2) 0.14473(10) 0.0246(4) Uani d . 1 1 . .
C C26 0.49661(14) 0.6133(2) 0.08088(11) 0.0298(4) Uani d . 1 1 . .
H H26 0.5485 0.6312 0.0516 0.036 Uiso calc R 1 1 . .
C C41 0.85441(12) 0.7455(2) -0.00910(11) 0.0276(4) Uani d . 1 1 . .
C C31 0.94444(13) 0.6995(2) 0.13583(11) 0.0302(4) Uani d . 1 1 . .
C C12 0.63061(17) 0.4607(2) 0.34952(13) 0.0380(5) Uani d . 1 1 . .
H H12 0.6536 0.3769 0.3318 0.046 Uiso calc R 1 1 . .
C C22 0.42718(13) 0.5421(2) 0.19899(12) 0.0291(4) Uani d . 1 1 . .
H H22 0.4318 0.5105 0.2505 0.035 Uiso calc R 1 1 . .
C C24 0.33733(15) 0.6092(2) 0.09109(13) 0.0350(5) Uani d . 1 1 . .
H H24 0.2805 0.6242 0.0689 0.042 Uiso calc R 1 1 . .
C C46 0.80196(17) 0.7023(3) -0.07062(14) 0.0436(6) Uani d . 1 1 . .
H H46 0.7667 0.6232 -0.0655 0.052 Uiso calc R 1 1 . .
C C3 0.71235(14) 0.1949(2) 0.12899(11) 0.0299(4) Uani d . 1 1 . .
H H3A 0.6730 0.1269 0.1469 0.036 Uiso calc R 1 1 . .
C C11 0.60175(13) 0.5572(2) 0.29735(11) 0.0259(4) Uani d . 1 1 . .
C C23 0.34437(14) 0.5631(2) 0.16656(13) 0.0338(5) Uani d . 1 1 . .
H H23 0.2923 0.5461 0.1958 0.041 Uiso calc R 1 1 . .
C C5 0.84496(14) 0.2614(2) 0.05923(12) 0.0333(4) Uani d . 1 1 . .
H H5 0.8963 0.2381 0.0305 0.040 Uiso calc R 1 1 . .
C C42 0.90239(16) 0.8642(2) -0.01678(13) 0.0398(5) Uani d . 1 1 . .
H H42 0.9375 0.8960 0.0249 0.048 Uiso calc R 1 1 . .
C C36 0.93527(16) 0.7970(3) 0.19298(14) 0.0449(6) Uani d . 1 1 . .
H H36 0.8796 0.8400 0.2005 0.054 Uiso calc R 1 1 . .
C C14 0.5917(2) 0.6086(3) 0.45421(13) 0.0482(6) Uani d . 1 1 . .
H H14 0.5876 0.6255 0.5079 0.058 Uiso calc R 1 1 . .
C C16 0.56812(15) 0.6804(2) 0.32355(11) 0.0337(5) Uani d . 1 1 . .
H H16 0.5485 0.7466 0.2878 0.040 Uiso calc R 1 1 . .
C C35 1.00701(19) 0.8316(4) 0.23897(15) 0.0560(7) Uani d . 1 1 . .
H H35 1.0002 0.8982 0.2779 0.067 Uiso calc R 1 1 . .
C C15 0.56337(17) 0.7060(3) 0.40208(12) 0.0427(6) Uani d . 1 1 . .
H H15 0.5408 0.7899 0.4200 0.051 Uiso calc R 1 1 . .
C C44 0.85013(17) 0.8902(3) -0.14670(13) 0.0426(6) Uani d . 1 1 . .
H H44 0.8504 0.9382 -0.1940 0.051 Uiso calc R 1 1 . .
C C34 1.08770(17) 0.7703(3) 0.22867(14) 0.0530(7) Uani d . 1 1 . .
H H34 1.1365 0.7928 0.2610 0.064 Uiso calc R 1 1 . .
C C32 1.02697(16) 0.6403(3) 0.12424(16) 0.0464(6) Uani d . 1 1 . .
H H32 1.0349 0.5758 0.0843 0.056 Uiso calc R 1 1 . .
C C45 0.80097(18) 0.7745(3) -0.13952(13) 0.0477(6) Uani d . 1 1 . .
H H45 0.7661 0.7434 -0.1816 0.057 Uiso calc R 1 1 . .
C C43 0.89940(19) 0.9370(3) -0.08510(15) 0.0505(6) Uani d . 1 1 . .
H H43 0.9314 1.0194 -0.0895 0.061 Uiso calc R 1 1 . .
C C13 0.6256(2) 0.4875(3) 0.42836(13) 0.0495(7) Uani d . 1 1 . .
H H13 0.6458 0.4219 0.4643 0.059 Uiso calc R 1 1 . .
C C33 1.09747(17) 0.6758(4) 0.17117(18) 0.0592(8) Uani d . 1 1 . .
H H33 1.1536 0.6343 0.1636 0.071 Uiso calc R 1 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'
Ni Ni -3.0029 0.5091 '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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Ni1 O3 . . . 178.55(7) n
C1 Ni1 P1 . . . 82.06(6) n
O3 Ni1 P1 . . . 97.56(4) n
C1 Ni1 P2 . . . 82.06(6) n
O3 Ni1 P2 . . . 98.38(4) n
P1 Ni1 P2 . . . 163.95(3) n
O1 P1 C11 . . . 102.24(8) ?
O1 P1 C21 . . . 102.85(8) ?
C11 P1 C21 . . . 104.24(9) ?
O1 P1 Ni1 . . . 107.24(5) ?
C11 P1 Ni1 . . . 119.25(7) ?
C21 P1 Ni1 . . . 118.67(6) ?
O2 P2 C41 . . . 100.79(9) ?
O2 P2 C31 . . . 102.18(9) ?
C41 P2 C31 . . . 105.97(9) ?
O2 P2 Ni1 . . . 106.67(5) ?
C41 P2 Ni1 . . . 120.84(6) ?
C31 P2 Ni1 . . . 117.47(7) ?
Ni1 O3 H3 . . . 109.5 ?
C2 O1 P1 . . . 111.40(12) ?
C6 O2 P2 . . . 111.64(12) ?
C5 C6 C1 . . . 123.77(19) ?
C5 C6 O2 . . . 119.43(18) ?
C1 C6 O2 . . . 116.80(17) ?
C6 C1 C2 . . . 115.52(17) ?
C6 C1 Ni1 . . . 122.28(15) ?
C2 C1 Ni1 . . . 122.18(15) ?
C24 C25 C26 . . . 120.4(2) ?
C24 C25 H25 . . . 119.8 ?
C26 C25 H25 . . . 119.8 ?
C22 C21 C26 . . . 119.39(18) ?
C22 C21 P1 . . . 122.17(14) ?
C26 C21 P1 . . . 118.38(15) ?
C3 C4 C5 . . . 121.5(2) ?
C3 C4 H4 . . . 119.3 ?
C5 C4 H4 . . . 119.3 ?
C3 C2 O1 . . . 119.44(17) ?
C3 C2 C1 . . . 123.46(19) ?
O1 C2 C1 . . . 117.09(17) ?
C25 C26 C21 . . . 119.75(19) ?
C25 C26 H26 . . . 120.1 ?
C21 C26 H26 . . . 120.1 ?
C42 C41 C46 . . . 118.7(2) ?
C42 C41 P2 . . . 123.86(16) ?
C46 C41 P2 . . . 117.31(16) ?
C32 C31 C36 . . . 119.1(2) ?
C32 C31 P2 . . . 120.61(18) ?
C36 C31 P2 . . . 120.30(16) ?
C11 C12 C13 . . . 119.6(2) ?
C11 C12 H12 . . . 120.2 ?
C13 C12 H12 . . . 120.2 ?
C23 C22 C21 . . . 120.44(19) ?
C23 C22 H22 . . . 119.8 ?
C21 C22 H22 . . . 119.8 ?
C25 C24 C23 . . . 120.0(2) ?
C25 C24 H24 . . . 120.0 ?
C23 C24 H24 . . . 120.0 ?
C45 C46 C41 . . . 120.4(2) ?
C45 C46 H46 . . . 119.8 ?
C41 C46 H46 . . . 119.8 ?
C2 C3 C4 . . . 117.87(19) ?
C2 C3 H3A . . . 121.1 ?
C4 C3 H3A . . . 121.1 ?
C12 C11 C16 . . . 120.07(18) ?
C12 C11 P1 . . . 121.71(16) ?
C16 C11 P1 . . . 118.06(15) ?
C22 C23 C24 . . . 120.0(2) ?
C22 C23 H23 . . . 120.0 ?
C24 C23 H23 . . . 120.0 ?
C6 C5 C4 . . . 117.91(19) ?
C6 C5 H5 . . . 121.0 ?
C4 C5 H5 . . . 121.0 ?
C41 C42 C43 . . . 120.4(2) ?
C41 C42 H42 . . . 119.8 ?
C43 C42 H42 . . . 119.8 ?
C35 C36 C31 . . . 120.3(2) ?
C35 C36 H36 . . . 119.9 ?
C31 C36 H36 . . . 119.9 ?
C13 C14 C15 . . . 120.2(2) ?
C13 C14 H14 . . . 119.9 ?
C15 C14 H14 . . . 119.9 ?
C15 C16 C11 . . . 119.9(2) ?
C15 C16 H16 . . . 120.0 ?
C11 C16 H16 . . . 120.0 ?
C34 C35 C36 . . . 120.4(3) ?
C34 C35 H35 . . . 119.8 ?
C36 C35 H35 . . . 119.8 ?
C14 C15 C16 . . . 119.8(2) ?
C14 C15 H15 . . . 120.1 ?
C16 C15 H15 . . . 120.1 ?
C45 C44 C43 . . . 120.0(2) ?
C45 C44 H44 . . . 120.0 ?
C43 C44 H44 . . . 120.0 ?
C35 C34 C33 . . . 119.5(2) ?
C35 C34 H34 . . . 120.3 ?
C33 C34 H34 . . . 120.3 ?
C33 C32 C31 . . . 119.6(3) ?
C33 C32 H32 . . . 120.2 ?
C31 C32 H32 . . . 120.2 ?
C44 C45 C46 . . . 120.1(2) ?
C44 C45 H45 . . . 119.9 ?
C46 C45 H45 . . . 119.9 ?
C44 C43 C42 . . . 120.3(2) ?
C44 C43 H43 . . . 119.8 ?
C42 C43 H43 . . . 119.8 ?
C14 C13 C12 . . . 120.4(2) ?
C14 C13 H13 . . . 119.8 ?
C12 C13 H13 . . . 119.8 ?
C34 C33 C32 . . . 121.2(3) ?
C34 C33 H33 . . . 119.4 ?
C32 C33 H33 . . . 119.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 C1 . . 1.8984(19) n
Ni1 O3 . . 2.1075(12) n
Ni1 P1 . . 2.1361(5) n
Ni1 P2 . . 2.1428(6) n
P1 O1 . . 1.6561(14) ?
P1 C11 . . 1.8059(19) ?
P1 C21 . . 1.8095(19) ?
P2 O2 . . 1.6570(15) ?
P2 C41 . . 1.810(2) ?
P2 C31 . . 1.814(2) ?
O3 H3 . . 0.8400 ?
O1 C2 . . 1.397(2) ?
O2 C6 . . 1.399(2) ?
C6 C5 . . 1.379(3) ?
C6 C1 . . 1.397(3) ?
C1 C2 . . 1.398(3) ?
C25 C24 . . 1.380(3) ?
C25 C26 . . 1.393(3) ?
C25 H25 . . 0.9500 ?
C21 C22 . . 1.395(3) ?
C21 C26 . . 1.398(3) ?
C4 C3 . . 1.390(3) ?
C4 C5 . . 1.396(3) ?
C4 H4 . . 0.9500 ?
C2 C3 . . 1.389(3) ?
C26 H26 . . 0.9500 ?
C41 C42 . . 1.385(3) ?
C41 C46 . . 1.395(3) ?
C31 C32 . . 1.389(3) ?
C31 C36 . . 1.392(3) ?
C12 C11 . . 1.386(3) ?
C12 C13 . . 1.398(3) ?
C12 H12 . . 0.9500 ?
C22 C23 . . 1.383(3) ?
C22 H22 . . 0.9500 ?
C24 C23 . . 1.393(3) ?
C24 H24 . . 0.9500 ?
C46 C45 . . 1.394(3) ?
C46 H46 . . 0.9500 ?
C3 H3a . . 0.9500 ?
C11 C16 . . 1.396(3) ?
C23 H23 . . 0.9500 ?
C5 H5 . . 0.9500 ?
C42 C43 . . 1.389(3) ?
C42 H42 . . 0.9500 ?
C36 C35 . . 1.385(3) ?
C36 H36 . . 0.9500 ?
C14 C13 . . 1.378(4) ?
C14 C15 . . 1.389(3) ?
C14 H14 . . 0.9500 ?
C16 C15 . . 1.390(3) ?
C16 H16 . . 0.9500 ?
C35 C34 . . 1.370(4) ?
C35 H35 . . 0.9500 ?
C15 H15 . . 0.9500 ?
C44 C45 . . 1.368(4) ?
C44 C43 . . 1.381(4) ?
C44 H44 . . 0.9500 ?
C34 C33 . . 1.376(5) ?
C34 H34 . . 0.9500 ?
C32 C33 . . 1.383(4) ?
C32 H32 . . 0.9500 ?
C45 H45 . . 0.9500 ?
C43 H43 . . 0.9500 ?
C13 H13 . . 0.9500 ?
C33 H33 . . 0.9500 ?
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
C1 Ni1 P1 O1 . . . . 1.08(8) ?
O3 Ni1 P1 O1 . . . . 179.67(6) ?
P2 Ni1 P1 O1 . . . . -7.35(11) ?
C1 Ni1 P1 C11 . . . . 116.43(9) ?
O3 Ni1 P1 C11 . . . . -64.98(8) ?
P2 Ni1 P1 C11 . . . . 108.00(11) ?
C1 Ni1 P1 C21 . . . . -114.70(9) ?
O3 Ni1 P1 C21 . . . . 63.88(8) ?
P2 Ni1 P1 C21 . . . . -123.14(10) ?
C1 Ni1 P2 O2 . . . . 6.11(8) ?
O3 Ni1 P2 O2 . . . . -172.49(7) ?
P1 Ni1 P2 O2 . . . . 14.54(11) ?
C1 Ni1 P2 C41 . . . . 120.10(10) ?
O3 Ni1 P2 C41 . . . . -58.50(9) ?
P1 Ni1 P2 C41 . . . . 128.53(11) ?
C1 Ni1 P2 C31 . . . . -107.71(10) ?
O3 Ni1 P2 C31 . . . . 73.69(9) ?
P1 Ni1 P2 C31 . . . . -99.28(12) ?
C11 P1 O1 C2 . . . . -128.20(13) ?
C21 P1 O1 C2 . . . . 123.89(13) ?
Ni1 P1 O1 C2 . . . . -1.99(13) ?
C41 P2 O2 C6 . . . . -134.73(14) ?
C31 P2 O2 C6 . . . . 116.14(14) ?
Ni1 P2 O2 C6 . . . . -7.73(14) ?
P2 O2 C6 C5 . . . . -175.80(16) ?
P2 O2 C6 C1 . . . . 5.3(2) ?
C5 C6 C1 C2 . . . . -0.2(3) ?
O2 C6 C1 C2 . . . . 178.60(16) ?
C5 C6 C1 Ni1 . . . . -178.51(16) ?
O2 C6 C1 Ni1 . . . . 0.3(2) ?
P1 Ni1 C1 C6 . . . . 178.12(16) ?
P2 Ni1 C1 C6 . . . . -4.23(15) ?
P1 Ni1 C1 C2 . . . . -0.06(15) ?
P2 Ni1 C1 C2 . . . . 177.59(16) ?
O1 P1 C21 C22 . . . . 76.98(17) ?
C11 P1 C21 C22 . . . . -29.41(19) ?
Ni1 P1 C21 C22 . . . . -164.91(14) ?
O1 P1 C21 C26 . . . . -100.31(16) ?
C11 P1 C21 C26 . . . . 153.30(16) ?
Ni1 P1 C21 C26 . . . . 17.80(18) ?
P1 O1 C2 C3 . . . . -176.54(15) ?
P1 O1 C2 C1 . . . . 2.1(2) ?
C6 C1 C2 C3 . . . . -1.0(3) ?
Ni1 C1 C2 C3 . . . . 177.34(15) ?
C6 C1 C2 O1 . . . . -179.56(15) ?
Ni1 C1 C2 O1 . . . . -1.3(2) ?
C24 C25 C26 C21 . . . . 1.0(3) ?
C22 C21 C26 C25 . . . . -0.5(3) ?
P1 C21 C26 C25 . . . . 176.84(16) ?
O2 P2 C41 C42 . . . . -125.99(19) ?
C31 P2 C41 C42 . . . . -19.9(2) ?
Ni1 P2 C41 C42 . . . . 117.01(18) ?
O2 P2 C41 C46 . . . . 58.51(19) ?
C31 P2 C41 C46 . . . . 164.64(18) ?
Ni1 P2 C41 C46 . . . . -58.5(2) ?
O2 P2 C31 C32 . . . . 20.6(2) ?
C41 P2 C31 C32 . . . . -84.5(2) ?
Ni1 P2 C31 C32 . . . . 136.89(18) ?
O2 P2 C31 C36 . . . . -158.00(19) ?
C41 P2 C31 C36 . . . . 96.9(2) ?
Ni1 P2 C31 C36 . . . . -41.7(2) ?
C26 C21 C22 C23 . . . . 0.0(3) ?
P1 C21 C22 C23 . . . . -177.23(16) ?
C26 C25 C24 C23 . . . . -0.9(3) ?
C42 C41 C46 C45 . . . . 2.7(4) ?
P2 C41 C46 C45 . . . . 178.4(2) ?
O1 C2 C3 C4 . . . . 179.85(17) ?
C1 C2 C3 C4 . . . . 1.3(3) ?
C5 C4 C3 C2 . . . . -0.5(3) ?
C13 C12 C11 C16 . . . . 0.1(4) ?
C13 C12 C11 P1 . . . . 175.5(2) ?
O1 P1 C11 C12 . . . . 22.2(2) ?
C21 P1 C11 C12 . . . . 129.08(19) ?
Ni1 P1 C11 C12 . . . . -95.74(19) ?
O1 P1 C11 C16 . . . . -162.33(16) ?
C21 P1 C11 C16 . . . . -55.48(18) ?
Ni1 P1 C11 C16 . . . . 79.71(17) ?
C21 C22 C23 C24 . . . . 0.1(3) ?
C25 C24 C23 C22 . . . . 0.4(3) ?
C1 C6 C5 C4 . . . . 1.0(3) ?
O2 C6 C5 C4 . . . . -177.81(19) ?
C3 C4 C5 C6 . . . . -0.6(3) ?
C46 C41 C42 C43 . . . . -1.2(4) ?
P2 C41 C42 C43 . . . . -176.7(2) ?
C32 C31 C36 C35 . . . . -1.8(4) ?
P2 C31 C36 C35 . . . . 176.9(2) ?
C12 C11 C16 C15 . . . . -0.2(3) ?
P1 C11 C16 C15 . . . . -175.71(18) ?
C31 C36 C35 C34 . . . . 0.0(4) ?
C13 C14 C15 C16 . . . . 1.0(4) ?
C11 C16 C15 C14 . . . . -0.4(4) ?
C36 C35 C34 C33 . . . . 1.3(5) ?
C36 C31 C32 C33 . . . . 2.2(4) ?
P2 C31 C32 C33 . . . . -176.4(2) ?
C43 C44 C45 C46 . . . . -1.3(4) ?
C41 C46 C45 C44 . . . . -1.4(4) ?
C45 C44 C43 C42 . . . . 2.7(4) ?
C41 C42 C43 C44 . . . . -1.5(4) ?
C15 C14 C13 C12 . . . . -1.1(5) ?
C11 C12 C13 C14 . . . . 0.5(4) ?
C35 C34 C33 C32 . . . . -0.9(5) ?
C31 C32 C33 C34 . . . . -0.9(5) ?
