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#$Date: 2025-08-21 00:21:57 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/95/4319528.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_4319528
loop_
_publ_author_name
'Ingrid M. Angulo'
'Elisabeth Bouwman'
'Martin Lutz'
'Wilhelmus P. Mul'
'Anthony L. Spek'
_publ_contact_author_address
; Bijvoet Center for Biomolecular Research
  Dep. Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@chem.uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_phone       '[+31] 30 2533902'
_publ_section_title
;
 Autoionization of Homogeneous Nickel(II) Diphosphane Hydrogenation
 Catalysts. An NMR Study and Crystal Structures of [Ni(o-MeO-dppe)I2] and
 [Ni(o-MeO-dppe)2](PF6)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2073
_journal_page_last               2082
_journal_paper_doi               10.1021/ic0006955
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C60 H64 Ni O8 P4, 2(P F6)'
_chemical_formula_sum            'C60 H64 F12 Ni O8 P6'
_chemical_formula_weight         1385.64
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.1745(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.5326(3)
_cell_length_b                   13.6794(2)
_cell_length_c                   21.7134(3)
_cell_measurement_temperature    150(2)
_cell_volume                     6394.34(16)
_computing_cell_refinement       'DENZO 1.11.0'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'DENZO 1.11.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-97 (Beurskens et al., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            50044
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constraint
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7304
_refine_ls_number_restraints     414
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0340
_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)+(0.0530P)²+4.8452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                6275
_reflns_number_total             7304
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0006955_1.cif
_cod_data_source_block           s2135a
_cod_original_cell_volume        6394.34(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4319528
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.257550(19) 0.2500 0.01612(9) Uani 1 2 d S . .
P4 P 0.534851(19) 0.38158(3) 0.32118(2) 0.01832(11) Uani 1 1 d . . .
C5 C 0.53121(8) 0.49598(12) 0.27572(8) 0.0239(3) Uani 1 1 d . . .
H5A H 0.5348 0.5531 0.3046 0.029 Uiso 1 1 calc R . .
H5B H 0.5654 0.4987 0.2557 0.029 Uiso 1 1 calc R . .
C6 C 0.49890(8) 0.01800(12) 0.28458(8) 0.0237(3) Uani 1 1 d . . .
H6A H 0.5225 -0.0383 0.3084 0.028 Uiso 1 1 calc R . .
H6B H 0.4554 0.0131 0.2857 0.028 Uiso 1 1 calc R . .
P7 P 0.533761(18) 0.13346(3) 0.32134(2) 0.01789(10) Uani 1 1 d . . .
C11 C 0.61098(8) 0.37832(11) 0.38079(8) 0.0221(3) Uani 1 1 d . . .
C12 C 0.66530(8) 0.39073(13) 0.36212(9) 0.0268(4) Uani 1 1 d . . .
C13 C 0.72328(9) 0.38706(14) 0.40820(11) 0.0355(4) Uani 1 1 d . . .
H13 H 0.7600 0.3951 0.3958 0.043 Uiso 1 1 calc R . .
C14 C 0.72705(10) 0.37156(15) 0.47230(11) 0.0402(5) Uani 1 1 d . . .
H14 H 0.7667 0.3688 0.5036 0.048 Uiso 1 1 calc R . .
C15 C 0.67439(9) 0.36008(14) 0.49151(10) 0.0350(4) Uani 1 1 d . . .
H15 H 0.6777 0.3499 0.5357 0.042 Uiso 1 1 calc R . .
C16 C 0.61650(9) 0.36348(12) 0.44567(9) 0.0270(4) Uani 1 1 d . . .
H16 H 0.5801 0.3556 0.4588 0.032 Uiso 1 1 calc R . .
O17 O 0.65682(6) 0.40462(10) 0.29810(6) 0.0304(3) Uani 1 1 d . . .
C18 C 0.70749(10) 0.44380(18) 0.27820(12) 0.0458(5) Uani 1 1 d . . .
H18A H 0.7230 0.5033 0.3028 0.069 Uiso 1 1 calc R . .
H18B H 0.6930 0.4594 0.2321 0.069 Uiso 1 1 calc R . .
H18C H 0.7410 0.3954 0.2861 0.069 Uiso 1 1 calc R . .
C21 C 0.47824(8) 0.40243(12) 0.36457(8) 0.0224(3) Uani 1 1 d . . .
C22 C 0.47806(8) 0.48779(13) 0.40092(8) 0.0265(4) Uani 1 1 d . . .
C23 C 0.42915(9) 0.50488(16) 0.42649(10) 0.0365(5) Uani 1 1 d . . .
H23 H 0.4285 0.5630 0.4502 0.044 Uiso 1 1 calc R . .
C24 C 0.38148(10) 0.43750(18) 0.41742(11) 0.0408(5) Uani 1 1 d . . .
H24 H 0.3487 0.4494 0.4357 0.049 Uiso 1 1 calc R . .
C25 C 0.38080(9) 0.35349(16) 0.38225(10) 0.0367(4) Uani 1 1 d . . .
H25 H 0.3479 0.3076 0.3763 0.044 Uiso 1 1 calc R . .
C26 C 0.42898(8) 0.33686(13) 0.35565(9) 0.0265(4) Uani 1 1 d . . .
H26 H 0.4283 0.2795 0.3308 0.032 Uiso 1 1 calc R . .
O27 O 0.52713(6) 0.54920(9) 0.40954(7) 0.0321(3) Uani 1 1 d . . .
C28 C 0.52065(11) 0.64644(15) 0.43221(11) 0.0444(5) Uani 1 1 d . . .
H28A H 0.4817 0.6752 0.4056 0.067 Uiso 1 1 calc R . .
H28B H 0.5556 0.6868 0.4293 0.067 Uiso 1 1 calc R . .
H28C H 0.5202 0.6434 0.4772 0.067 Uiso 1 1 calc R . .
C31 C 0.61576(7) 0.11640(12) 0.33068(8) 0.0207(3) Uani 1 1 d . . .
C32 C 0.64995(8) 0.03676(13) 0.36445(8) 0.0241(3) Uani 1 1 d . . .
C33 C 0.71201(8) 0.02492(14) 0.36646(9) 0.0312(4) Uani 1 1 d . . .
H33 H 0.7353 -0.0285 0.3893 0.037 Uiso 1 1 calc R . .
C34 C 0.73958(8) 0.09099(15) 0.33523(10) 0.0334(4) Uani 1 1 d . . .
H34 H 0.7820 0.0828 0.3375 0.040 Uiso 1 1 calc R . .
C35 C 0.70669(8) 0.16862(14) 0.30088(10) 0.0314(4) Uani 1 1 d . . .
H35 H 0.7259 0.2130 0.2790 0.038 Uiso 1 1 calc R . .
C36 C 0.64471(8) 0.18050(13) 0.29890(9) 0.0253(4) Uani 1 1 d . . .
H36 H 0.6217 0.2336 0.2753 0.030 Uiso 1 1 calc R . .
O37 O 0.61918(6) -0.02456(9) 0.39352(6) 0.0299(3) Uani 1 1 d . . .
C38 C 0.65018(12) -0.11126(16) 0.42263(11) 0.0439(5) Uani 1 1 d . . .
H38A H 0.6655 -0.1469 0.3913 0.066 Uiso 1 1 calc R . .
H38B H 0.6211 -0.1526 0.4366 0.066 Uiso 1 1 calc R . .
H38C H 0.6852 -0.0938 0.4600 0.066 Uiso 1 1 calc R . .
C41 C 0.52496(8) 0.13540(12) 0.40193(8) 0.0227(3) Uani 1 1 d . . .
C42 C 0.46660(9) 0.11879(13) 0.41113(9) 0.0283(4) Uani 1 1 d . . .
C43 C 0.46029(11) 0.11528(14) 0.47278(11) 0.0379(5) Uani 1 1 d . . .
H43 H 0.4209 0.1024 0.4787 0.045 Uiso 1 1 calc R . .
C44 C 0.51168(12) 0.13061(15) 0.52549(11) 0.0427(5) Uani 1 1 d . . .
H44 H 0.5073 0.1285 0.5676 0.051 Uiso 1 1 calc R . .
C45 C 0.56949(11) 0.14897(14) 0.51769(10) 0.0374(5) Uani 1 1 d . . .
H45 H 0.6043 0.1607 0.5542 0.045 Uiso 1 1 calc R . .
C46 C 0.57616(9) 0.15009(13) 0.45610(9) 0.0281(4) Uani 1 1 d . . .
H46 H 0.6160 0.1610 0.4507 0.034 Uiso 1 1 calc R . .
O47 O 0.41806(6) 0.10811(10) 0.35651(7) 0.0329(3) Uani 1 1 d . . .
C48 C 0.36081(11) 0.0685(2) 0.36139(15) 0.0625(8) Uani 1 1 d . . .
H48A H 0.3687 0.0053 0.3835 0.094 Uiso 1 1 calc R . .
H48B H 0.3319 0.0597 0.3181 0.094 Uiso 1 1 calc R . .
H48C H 0.3426 0.1136 0.3859 0.094 Uiso 1 1 calc R . .
P1 P 0.12622(3) 0.26746(5) 0.23082(3) 0.04445(16) Uani 1 1 d D . .
F11 F 0.1556(3) 0.2940(4) 0.1752(2) 0.0744(14) Uani 0.67 1 d PDU A 1
F12 F 0.1175(2) 0.1600(2) 0.2047(2) 0.0900(13) Uani 0.67 1 d PDU A 1
F13 F 0.19385(18) 0.2389(5) 0.2756(2) 0.094(2) Uani 0.67 1 d PDU A 1
F14 F 0.0991(3) 0.2357(4) 0.2870(2) 0.0800(14) Uani 0.67 1 d PDU A 1
F15 F 0.1366(2) 0.3746(2) 0.25758(18) 0.0885(13) Uani 0.67 1 d PDU A 1
F16 F 0.06080(17) 0.2988(3) 0.1858(2) 0.0684(12) Uani 0.67 1 d PDU A 1
F11A F 0.1044(5) 0.2730(8) 0.2928(4) 0.126(6) Uani 0.33 1 d PDU A 2
F12A F 0.0583(3) 0.2728(9) 0.1864(5) 0.142(7) Uani 0.33 1 d PDU A 2
F13A F 0.1298(5) 0.3845(4) 0.2312(6) 0.209(9) Uani 0.33 1 d PDU A 2
F14A F 0.1510(5) 0.2665(8) 0.1695(4) 0.105(5) Uani 0.33 1 d PDU A 2
F15A F 0.1966(3) 0.2667(9) 0.2753(5) 0.077(3) Uani 0.33 1 d PDU A 2
F16A F 0.1250(6) 0.1548(4) 0.2308(5) 0.198(8) Uani 0.33 1 d PDU A 2
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
P7 Ni1 P7 83.34(2) . 2_655 ?
P7 Ni1 P4 96.614(15) . . ?
P7 Ni1 P4 179.346(14) 2_655 . ?
P7 Ni1 P4 179.352(14) . 2_655 ?
P7 Ni1 P4 96.611(15) 2_655 2_655 ?
P4 Ni1 P4 83.45(2) . 2_655 ?
C21 P4 C11 107.08(8) . . ?
C21 P4 C5 102.58(8) . . ?
C11 P4 C5 106.62(8) . . ?
C21 P4 Ni1 108.36(6) . . ?
C11 P4 Ni1 121.96(5) . . ?
C5 P4 Ni1 108.57(6) . . ?
C5 C5 P4 106.27(9) 2_655 . ?
C5 C5 H5A 110.5 2_655 . ?
P4 C5 H5A 110.5 . . ?
C5 C5 H5B 110.5 2_655 . ?
P4 C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
C6 C6 P7 107.17(8) 2_655 . ?
C6 C6 H6A 110.3 2_655 . ?
P7 C6 H6A 110.3 . . ?
C6 C6 H6B 110.3 2_655 . ?
P7 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
C31 P7 C41 106.93(8) . . ?
C31 P7 C6 103.22(8) . . ?
C41 P7 C6 106.05(8) . . ?
C31 P7 Ni1 107.30(6) . . ?
C41 P7 Ni1 122.37(5) . . ?
C6 P7 Ni1 109.38(6) . . ?
C16 C11 C12 118.91(16) . . ?
C16 C11 P4 120.48(13) . . ?
C12 C11 P4 120.61(14) . . ?
O17 C12 C13 123.96(17) . . ?
O17 C12 C11 116.07(15) . . ?
C13 C12 C11 119.96(18) . . ?
C14 C13 C12 119.59(19) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 121.23(18) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 119.34(19) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C11 120.96(18) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C12 O17 C18 118.36(16) . . ?
O17 C18 H18A 109.5 . . ?
O17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C21 C22 118.46(16) . . ?
C26 C21 P4 118.57(13) . . ?
C22 C21 P4 122.57(14) . . ?
O27 C22 C23 123.35(17) . . ?
O27 C22 C21 116.94(15) . . ?
C23 C22 C21 119.71(18) . . ?
C24 C23 C22 120.23(19) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 121.04(19) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 118.98(19) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C21 121.57(18) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
C22 O27 C28 117.27(16) . . ?
O27 C28 H28A 109.5 . . ?
O27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C36 C31 C32 118.74(15) . . ?
C36 C31 P7 118.35(13) . . ?
C32 C31 P7 122.72(13) . . ?
O37 C32 C33 123.96(16) . . ?
O37 C32 C31 116.36(15) . . ?
C33 C32 C31 119.68(17) . . ?
C34 C33 C32 120.00(17) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 121.36(17) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 118.64(18) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C31 C36 C35 121.56(17) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C32 O37 C38 118.01(15) . . ?
O37 C38 H38A 109.5 . . ?
O37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C46 C41 C42 118.56(16) . . ?
C46 C41 P7 120.96(14) . . ?
C42 C41 P7 120.44(14) . . ?
O47 C42 C43 123.43(18) . . ?
O47 C42 C41 115.96(16) . . ?
C43 C42 C41 120.60(19) . . ?
C44 C43 C42 119.6(2) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C45 120.94(19) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C46 119.5(2) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C41 120.76(19) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C42 O47 C48 119.03(18) . . ?
O47 C48 H48A 109.5 . . ?
O47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
F16A P1 F12A 91.8(4) . . ?
F16A P1 F11A 92.2(4) . . ?
F12A P1 F11A 91.7(4) . . ?
F16A P1 F12 20.3(5) . . ?
F12A P1 F12 79.8(5) . . ?
F11A P1 F12 108.6(5) . . ?
F16A P1 F15 159.2(4) . . ?
F12A P1 F15 101.4(5) . . ?
F11A P1 F15 71.7(5) . . ?
F12 P1 F15 178.7(2) . . ?
F16A P1 F16 105.0(5) . . ?
F12A P1 F16 13.3(5) . . ?
F11A P1 F16 92.7(5) . . ?
F12 P1 F16 92.1(2) . . ?
F15 P1 F16 89.1(2) . . ?
F16A P1 F14 73.3(5) . . ?
F12A P1 F14 87.5(6) . . ?
F11A P1 F14 19.4(5) . . ?
F12 P1 F14 89.2(2) . . ?
F15 P1 F14 91.2(2) . . ?
F16 P1 F14 92.8(2) . . ?
F16A P1 F11 104.0(5) . . ?
F12A P1 F11 94.2(6) . . ?
F11A P1 F11 162.6(5) . . ?
F12 P1 F11 88.5(2) . . ?
F15 P1 F11 91.1(2) . . ?
F16 P1 F11 89.4(2) . . ?
F14 P1 F11 176.9(3) . . ?
F16A P1 F14A 90.2(4) . . ?
F12A P1 F14A 90.3(4) . . ?
F11A P1 F14A 176.9(5) . . ?
F12 P1 F14A 74.1(5) . . ?
F15 P1 F14A 105.5(5) . . ?
F16 P1 F14A 88.8(6) . . ?
F14 P1 F14A 163.3(5) . . ?
F11 P1 F14A 14.5(6) . . ?
F16A P1 F15A 90.5(4) . . ?
F12A P1 F15A 177.4(5) . . ?
F11A P1 F15A 89.3(4) . . ?
F12 P1 F15A 102.1(5) . . ?
F15 P1 F15A 76.6(5) . . ?
F16 P1 F15A 164.2(5) . . ?
F14 P1 F15A 94.2(6) . . ?
F11 P1 F15A 84.2(6) . . ?
F14A P1 F15A 88.5(4) . . ?
F16A P1 F13 76.6(6) . . ?
F12A P1 F13 168.5(6) . . ?
F11A P1 F13 88.6(5) . . ?
F12 P1 F13 89.2(2) . . ?
F15 P1 F13 89.6(2) . . ?
F16 P1 F13 177.9(3) . . ?
F14 P1 F13 88.9(2) . . ?
F11 P1 F13 88.9(2) . . ?
F14A P1 F13 89.9(6) . . ?
F15A P1 F13 13.9(6) . . ?
F16A P1 F13A 178.2(5) . . ?
F12A P1 F13A 89.7(4) . . ?
F11A P1 F13A 88.6(4) . . ?
F12 P1 F13A 159.9(4) . . ?
F15 P1 F13A 20.5(5) . . ?
F16 P1 F13A 76.5(5) . . ?
F14 P1 F13A 107.6(5) . . ?
F11 P1 F13A 75.1(6) . . ?
F14A P1 F13A 89.0(4) . . ?
F15A P1 F13A 87.9(4) . . ?
F13 P1 F13A 101.8(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 P7 2.2724(4) . ?
Ni1 P7 2.2725(4) 2_655 ?
Ni1 P4 2.2732(4) . ?
Ni1 P4 2.2732(4) 2_655 ?
P4 C21 1.8183(17) . ?
P4 C11 1.8190(17) . ?
P4 C5 1.8391(17) . ?
C5 C5 1.516(3) 2_655 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C6 1.517(3) 2_655 ?
C6 P7 1.8380(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
P7 C31 1.8132(16) . ?
P7 C41 1.8185(17) . ?
C11 C16 1.392(3) . ?
C11 C12 1.409(3) . ?
C12 O17 1.359(2) . ?
C12 C13 1.392(3) . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
O17 C18 1.438(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C26 1.395(2) . ?
C21 C22 1.410(2) . ?
C22 O27 1.357(2) . ?
C22 C23 1.392(3) . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O27 C28 1.441(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C36 1.392(2) . ?
C31 C32 1.409(2) . ?
C32 O37 1.357(2) . ?
C32 C33 1.395(2) . ?
C33 C34 1.383(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O37 C38 1.426(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 C46 1.398(3) . ?
C41 C42 1.406(2) . ?
C42 O47 1.363(2) . ?
C42 C43 1.388(3) . ?
C43 C44 1.383(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
O47 C48 1.431(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
P1 F16A 1.541(6) . ?
P1 F12A 1.552(6) . ?
P1 F11A 1.566(6) . ?
P1 F12 1.567(3) . ?
P1 F15 1.568(3) . ?
P1 F16 1.569(3) . ?
P1 F14 1.579(3) . ?
P1 F11 1.582(3) . ?
P1 F14A 1.589(6) . ?
P1 F15A 1.594(6) . ?
P1 F13 1.595(3) . ?
P1 F13A 1.603(6) . ?
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
P7 Ni1 P4 C21 -82.23(6) . . . . ?
P4 Ni1 P4 C21 97.12(6) 2_655 . . . ?
P7 Ni1 P4 C11 42.65(7) . . . . ?
P4 Ni1 P4 C11 -138.00(7) 2_655 . . . ?
P7 Ni1 P4 C5 167.06(6) . . . . ?
P4 Ni1 P4 C5 -13.59(6) 2_655 . . . ?
C21 P4 C5 C5 -70.06(15) . . . 2_655 ?
C11 P4 C5 C5 177.57(13) . . . 2_655 ?
Ni1 P4 C5 C5 44.49(15) . . . 2_655 ?
C6 C6 P7 C31 -72.04(15) 2_655 . . . ?
C6 C6 P7 C41 175.70(14) 2_655 . . . ?
C6 C6 P7 Ni1 41.94(16) 2_655 . . . ?
P7 Ni1 P7 C31 98.46(6) 2_655 . . . ?
P4 Ni1 P7 C31 -80.88(6) . . . . ?
P7 Ni1 P7 C41 -137.59(7) 2_655 . . . ?
P4 Ni1 P7 C41 43.07(7) . . . . ?
P7 Ni1 P7 C6 -12.85(6) 2_655 . . . ?
P4 Ni1 P7 C6 167.81(6) . . . . ?
C21 P4 C11 C16 17.91(16) . . . . ?
C5 P4 C11 C16 127.15(14) . . . . ?
Ni1 P4 C11 C16 -107.55(13) . . . . ?
C21 P4 C11 C12 -162.09(13) . . . . ?
C5 P4 C11 C12 -52.86(15) . . . . ?
Ni1 P4 C11 C12 72.45(14) . . . . ?
C16 C11 C12 O17 179.81(15) . . . . ?
P4 C11 C12 O17 -0.2(2) . . . . ?
C16 C11 C12 C13 0.7(2) . . . . ?
P4 C11 C12 C13 -179.34(14) . . . . ?
O17 C12 C13 C14 -179.35(17) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C15 C16 C11 0.0(3) . . . . ?
C12 C11 C16 C15 -0.5(2) . . . . ?
P4 C11 C16 C15 179.48(14) . . . . ?
C13 C12 O17 C18 -17.6(3) . . . . ?
C11 C12 O17 C18 163.24(17) . . . . ?
C11 P4 C21 C26 -125.45(14) . . . . ?
C5 P4 C21 C26 122.51(14) . . . . ?
Ni1 P4 C21 C26 7.82(15) . . . . ?
C11 P4 C21 C22 62.01(16) . . . . ?
C5 P4 C21 C22 -50.02(16) . . . . ?
Ni1 P4 C21 C22 -164.72(13) . . . . ?
C26 C21 C22 O27 178.98(15) . . . . ?
P4 C21 C22 O27 -8.5(2) . . . . ?
C26 C21 C22 C23 -0.4(3) . . . . ?
P4 C21 C22 C23 172.17(14) . . . . ?
O27 C22 C23 C24 -178.01(18) . . . . ?
C21 C22 C23 C24 1.3(3) . . . . ?
C22 C23 C24 C25 -1.1(3) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C24 C25 C26 C21 1.0(3) . . . . ?
C22 C21 C26 C25 -0.8(3) . . . . ?
P4 C21 C26 C25 -173.61(15) . . . . ?
C23 C22 O27 C28 -15.6(3) . . . . ?
C21 C22 O27 C28 165.06(17) . . . . ?
C41 P7 C31 C36 -129.02(14) . . . . ?
C6 P7 C31 C36 119.37(14) . . . . ?
Ni1 P7 C31 C36 3.90(15) . . . . ?
C41 P7 C31 C32 56.13(15) . . . . ?
C6 P7 C31 C32 -55.48(16) . . . . ?
Ni1 P7 C31 C32 -170.95(12) . . . . ?
C36 C31 C32 O37 -178.76(15) . . . . ?
P7 C31 C32 O37 -3.9(2) . . . . ?
C36 C31 C32 C33 1.3(2) . . . . ?
P7 C31 C32 C33 176.14(13) . . . . ?
O37 C32 C33 C34 179.84(17) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C33 C34 C35 -0.9(3) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C32 C31 C36 C35 -1.3(3) . . . . ?
P7 C31 C36 C35 -176.34(14) . . . . ?
C34 C35 C36 C31 0.2(3) . . . . ?
C33 C32 O37 C38 -6.3(3) . . . . ?
C31 C32 O37 C38 173.82(17) . . . . ?
C31 P7 C41 C46 16.62(16) . . . . ?
C6 P7 C41 C46 126.27(14) . . . . ?
Ni1 P7 C41 C46 -107.50(13) . . . . ?
C31 P7 C41 C42 -161.22(13) . . . . ?
C6 P7 C41 C42 -51.57(15) . . . . ?
Ni1 P7 C41 C42 74.66(15) . . . . ?
C46 C41 C42 O47 177.95(15) . . . . ?
P7 C41 C42 O47 -4.2(2) . . . . ?
C46 C41 C42 C43 -1.2(3) . . . . ?
P7 C41 C42 C43 176.71(14) . . . . ?
O47 C42 C43 C44 -177.51(17) . . . . ?
C41 C42 C43 C44 1.6(3) . . . . ?
C42 C43 C44 C45 -0.3(3) . . . . ?
C43 C44 C45 C46 -1.3(3) . . . . ?
C44 C45 C46 C41 1.6(3) . . . . ?
C42 C41 C46 C45 -0.4(3) . . . . ?
P7 C41 C46 C45 -178.30(14) . . . . ?
C43 C42 O47 C48 -15.6(3) . . . . ?
C41 C42 O47 C48 165.33(19) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168337376
