#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/95/4319529.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_4319529
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         'C30 H32 I2 Ni O4 P2'
_chemical_formula_sum            'C30 H32 I2 Ni O4 P2'
_chemical_formula_weight         831.01
_chemical_name_systematic
; 
 ? 
;
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.3250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1309(1)
_cell_length_b                   16.5759(3)
_cell_length_c                   17.6474(2)
_cell_measurement_temperature    150(2)
_cell_volume                     3093.82(8)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47807
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    2.760
_exptl_absorpt_correction_T_max  0.52
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.441
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0355P)²+2.6536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                6084
_reflns_number_total             7113
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0006955_2.cif
_cod_data_source_block           s1917c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        3093.82(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4319529
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_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 0.30711(3) 0.496792(19) 0.24779(2) 0.01674(8) Uani 1 1 d . . .
I2 I 0.353004(18) 0.645724(11) 0.241830(12) 0.02727(6) Uani 1 1 d . . .
I3 I 0.132423(17) 0.526039(12) 0.282248(12) 0.02891(6) Uani 1 1 d . . .
P4 P 0.45167(6) 0.46227(4) 0.21468(4) 0.01656(13) Uani 1 1 d . . .
C5 C 0.4308(2) 0.35541(15) 0.18362(17) 0.0187(5) Uani 1 1 d . . .
H5A H 0.3612 0.3490 0.1232 0.022 Uiso 1 1 calc R . .
H5B H 0.5092 0.3335 0.1874 0.022 Uiso 1 1 calc R . .
C6 C 0.3993(2) 0.31043(15) 0.24667(17) 0.0193(5) Uani 1 1 d . . .
H6A H 0.4749 0.3072 0.3051 0.023 Uiso 1 1 calc R . .
H6B H 0.3701 0.2550 0.2256 0.023 Uiso 1 1 calc R . .
P7 P 0.27319(6) 0.36819(4) 0.25129(4) 0.01665(13) Uani 1 1 d . . .
C11 C 0.6092(2) 0.46701(15) 0.30980(17) 0.0200(5) Uani 1 1 d . . .
C12 C 0.7169(3) 0.43158(16) 0.31269(18) 0.0237(6) Uani 1 1 d . . .
C13 C 0.8317(3) 0.43158(18) 0.3902(2) 0.0307(7) Uani 1 1 d . . .
H13 H 0.9039 0.4065 0.3928 0.037 Uiso 1 1 calc R . .
C14 C 0.8403(3) 0.46811(18) 0.4634(2) 0.0335(7) Uani 1 1 d . . .
H14 H 0.9188 0.4677 0.5160 0.040 Uiso 1 1 calc R . .
C15 C 0.7373(3) 0.50499(18) 0.46152(19) 0.0309(7) Uani 1 1 d . . .
H15 H 0.7450 0.5311 0.5118 0.037 Uiso 1 1 calc R . .
C16 C 0.6219(3) 0.50349(16) 0.38507(18) 0.0250(6) Uani 1 1 d . . .
H16 H 0.5502 0.5278 0.3839 0.030 Uiso 1 1 calc R . .
O17 O 0.70167(17) 0.39985(13) 0.23664(13) 0.0278(4) Uani 1 1 d . . .
C18 C 0.8061(3) 0.3563(2) 0.2399(2) 0.0360(7) Uani 1 1 d . . .
H18A H 0.7834 0.3371 0.1815 0.054 Uiso 1 1 calc R . .
H18B H 0.8264 0.3101 0.2791 0.054 Uiso 1 1 calc R . .
H18C H 0.8798 0.3919 0.2612 0.054 Uiso 1 1 calc R . .
C21 C 0.4598(3) 0.52047(16) 0.13081(17) 0.0201(5) Uani 1 1 d . . .
C22 C 0.3659(3) 0.51440(16) 0.04335(17) 0.0223(5) Uani 1 1 d . . .
C23 C 0.3725(3) 0.56183(18) -0.01906(19) 0.0289(6) Uani 1 1 d . . .
H23 H 0.3106 0.5560 -0.0785 0.035 Uiso 1 1 calc R . .
C24 C 0.4686(3) 0.61737(19) 0.0049(2) 0.0319(7) Uani 1 1 d . . .
H24 H 0.4729 0.6492 -0.0383 0.038 Uiso 1 1 calc R . .
C25 C 0.5594(3) 0.62714(18) 0.0919(2) 0.0292(6) Uani 1 1 d . . .
H25 H 0.6238 0.6667 0.1084 0.035 Uiso 1 1 calc R . .
C26 C 0.5545(3) 0.57838(16) 0.15387(19) 0.0245(6) Uani 1 1 d . . .
H26 H 0.6167 0.5845 0.2132 0.029 Uiso 1 1 calc R . .
O27 O 0.27057(19) 0.46075(13) 0.02551(12) 0.0279(4) Uani 1 1 d . . .
C28 C 0.1752(3) 0.4502(2) -0.06369(18) 0.0324(7) Uani 1 1 d . . .
H28A H 0.1128 0.4108 -0.0672 0.049 Uiso 1 1 calc R . .
H28B H 0.2146 0.4309 -0.0973 0.049 Uiso 1 1 calc R . .
H28C H 0.1333 0.5020 -0.0874 0.049 Uiso 1 1 calc R . .
C31 C 0.2591(3) 0.33011(16) 0.34275(17) 0.0218(5) Uani 1 1 d . . .
C32 C 0.3635(3) 0.33214(16) 0.42637(17) 0.0238(6) Uani 1 1 d . . .
C33 C 0.3531(3) 0.30576(18) 0.49789(18) 0.0302(7) Uani 1 1 d . . .
H33 H 0.4247 0.3066 0.5545 0.036 Uiso 1 1 calc R . .
C34 C 0.2384(3) 0.2786(2) 0.4856(2) 0.0345(7) Uani 1 1 d . . .
H34 H 0.2314 0.2610 0.5343 0.041 Uiso 1 1 calc R . .
C35 C 0.1332(3) 0.2765(2) 0.4038(2) 0.0350(7) Uani 1 1 d . . .
H35 H 0.0547 0.2572 0.3962 0.042 Uiso 1 1 calc R . .
C36 C 0.1433(3) 0.30308(17) 0.33231(19) 0.0269(6) Uani 1 1 d . . .
H36 H 0.0708 0.3028 0.2761 0.032 Uiso 1 1 calc R . .
O37 O 0.4724(2) 0.36188(13) 0.43219(13) 0.0313(5) Uani 1 1 d . . .
C38 C 0.5875(3) 0.3521(2) 0.5128(2) 0.0494(10) Uani 1 1 d . . .
H38A H 0.6577 0.3760 0.5080 0.074 Uiso 1 1 calc R . .
H38B H 0.6038 0.2945 0.5262 0.074 Uiso 1 1 calc R . .
H38C H 0.5797 0.3791 0.5593 0.074 Uiso 1 1 calc R . .
C41 C 0.1311(2) 0.33756(16) 0.15274(16) 0.0189(5) Uani 1 1 d . . .
C42 C 0.0915(3) 0.25718(16) 0.13596(17) 0.0224(5) Uani 1 1 d . . .
C43 C -0.0176(3) 0.23633(18) 0.05941(19) 0.0309(6) Uani 1 1 d . . .
H43 H -0.0449 0.1818 0.0488 0.037 Uiso 1 1 calc R . .
C44 C -0.0860(3) 0.29521(19) -0.00106(19) 0.0332(7) Uani 1 1 d . . .
H44 H -0.1605 0.2807 -0.0529 0.040 Uiso 1 1 calc R . .
C45 C -0.0475(3) 0.37461(19) 0.01284(18) 0.0303(6) Uani 1 1 d . . .
H45 H -0.0942 0.4145 -0.0295 0.036 Uiso 1 1 calc R . .
C46 C 0.0606(3) 0.39558(17) 0.08965(17) 0.0237(6) Uani 1 1 d . . .
H46 H 0.0872 0.4503 0.0995 0.028 Uiso 1 1 calc R . .
O47 O 0.16515(18) 0.20231(11) 0.19773(13) 0.0260(4) Uani 1 1 d . . .
C48 C 0.1207(3) 0.1219(2) 0.1867(3) 0.0468(9) Uani 1 1 d . . .
H48A H 0.1820 0.0887 0.2350 0.070 Uiso 1 1 calc R . .
H48B H 0.1103 0.1004 0.1318 0.070 Uiso 1 1 calc R . .
H48C H 0.0392 0.1207 0.1857 0.070 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
I I -0.4742 1.8119 '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 P4 86.48(3) . . ?
P7 Ni1 I3 89.35(2) . . ?
P4 Ni1 I3 175.56(2) . . ?
P7 Ni1 I2 177.77(2) . . ?
P4 Ni1 I2 91.29(2) . . ?
I3 Ni1 I2 92.876(12) . . ?
C21 P4 C11 106.09(12) . . ?
C21 P4 C5 108.99(12) . . ?
C11 P4 C5 104.21(12) . . ?
C21 P4 Ni1 116.93(9) . . ?
C11 P4 Ni1 111.07(9) . . ?
C5 P4 Ni1 108.78(9) . . ?
C6 C5 P4 107.43(17) . . ?
C6 C5 H5A 110.2 . . ?
P4 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
P4 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
C5 C6 P7 106.66(17) . . ?
C5 C6 H6A 110.4 . . ?
P7 C6 H6A 110.4 . . ?
C5 C6 H6B 110.4 . . ?
P7 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
C31 P7 C41 107.12(12) . . ?
C31 P7 C6 107.48(12) . . ?
C41 P7 C6 103.38(12) . . ?
C31 P7 Ni1 117.80(9) . . ?
C41 P7 Ni1 110.45(9) . . ?
C6 P7 Ni1 109.60(9) . . ?
C16 C11 C12 118.5(2) . . ?
C16 C11 P4 118.1(2) . . ?
C12 C11 P4 123.3(2) . . ?
O17 C12 C13 123.6(3) . . ?
O17 C12 C11 116.6(2) . . ?
C13 C12 C11 119.8(3) . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 119.1(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C11 121.4(3) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C12 O17 C18 117.5(2) . . ?
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 118.6(2) . . ?
C26 C21 P4 119.7(2) . . ?
C22 C21 P4 121.4(2) . . ?
O27 C22 C23 123.8(3) . . ?
O27 C22 C21 116.1(2) . . ?
C23 C22 C21 120.1(3) . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 119.1(3) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C21 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C22 O27 C28 117.9(2) . . ?
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 . . ?
C32 C31 C36 118.6(2) . . ?
C32 C31 P7 119.9(2) . . ?
C36 C31 P7 121.3(2) . . ?
O37 C32 C31 115.5(2) . . ?
O37 C32 C33 123.8(3) . . ?
C31 C32 C33 120.7(3) . . ?
C34 C33 C32 119.4(3) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 121.2(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C36 119.4(3) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C31 C36 C35 120.6(3) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C32 O37 C38 118.0(2) . . ?
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 . . ?
C42 C41 C46 118.3(2) . . ?
C42 C41 P7 122.3(2) . . ?
C46 C41 P7 119.4(2) . . ?
O47 C42 C41 116.4(2) . . ?
O47 C42 C43 123.3(2) . . ?
C41 C42 C43 120.4(3) . . ?
C44 C43 C42 119.9(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.9(3) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 119.2(3) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C45 C46 C41 121.3(3) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
C42 O47 C48 117.5(2) . . ?
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 . . ?
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 2.1776(7) . ?
Ni1 P4 2.1790(7) . ?
Ni1 I3 2.5214(4) . ?
Ni1 I2 2.5442(4) . ?
P4 C21 1.810(3) . ?
P4 C11 1.826(3) . ?
P4 C5 1.835(3) . ?
C5 C6 1.535(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 P7 1.840(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
P7 C31 1.818(3) . ?
P7 C41 1.822(3) . ?
C11 C16 1.397(4) . ?
C11 C12 1.411(4) . ?
C12 O17 1.367(3) . ?
C12 C13 1.395(4) . ?
C13 C14 1.383(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
O17 C18 1.435(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C26 1.395(4) . ?
C21 C22 1.403(4) . ?
C22 O27 1.367(3) . ?
C22 C23 1.387(4) . ?
C23 C24 1.380(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O27 C28 1.436(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C32 1.397(4) . ?
C31 C36 1.399(4) . ?
C32 O37 1.367(4) . ?
C32 C33 1.398(4) . ?
C33 C34 1.374(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O37 C38 1.433(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 C42 1.398(4) . ?
C41 C46 1.401(4) . ?
C42 O47 1.364(3) . ?
C42 C43 1.395(4) . ?
C43 C44 1.383(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
O47 C48 1.416(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
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 137.84(10) . . . . ?
I2 Ni1 P4 C21 -42.03(10) . . . . ?
P7 Ni1 P4 C11 -100.22(9) . . . . ?
I2 Ni1 P4 C11 79.90(9) . . . . ?
P7 Ni1 P4 C5 13.91(9) . . . . ?
I2 Ni1 P4 C5 -165.96(9) . . . . ?
C21 P4 C5 C6 -169.51(17) . . . . ?
C11 P4 C5 C6 77.56(19) . . . . ?
Ni1 P4 C5 C6 -40.98(19) . . . . ?
P4 C5 C6 P7 48.5(2) . . . . ?
C5 C6 P7 C31 -167.29(17) . . . . ?
C5 C6 P7 C41 79.62(19) . . . . ?
C5 C6 P7 Ni1 -38.15(19) . . . . ?
P4 Ni1 P7 C31 134.03(10) . . . . ?
I3 Ni1 P7 C31 -47.48(10) . . . . ?
P4 Ni1 P7 C41 -102.47(9) . . . . ?
I3 Ni1 P7 C41 76.01(9) . . . . ?
P4 Ni1 P7 C6 10.79(9) . . . . ?
I3 Ni1 P7 C6 -170.73(9) . . . . ?
C21 P4 C11 C16 117.5(2) . . . . ?
C5 P4 C11 C16 -127.5(2) . . . . ?
Ni1 P4 C11 C16 -10.6(2) . . . . ?
C21 P4 C11 C12 -66.4(2) . . . . ?
C5 P4 C11 C12 48.6(2) . . . . ?
Ni1 P4 C11 C12 165.56(19) . . . . ?
C16 C11 C12 O17 -177.1(2) . . . . ?
P4 C11 C12 O17 6.8(3) . . . . ?
C16 C11 C12 C13 1.8(4) . . . . ?
P4 C11 C12 C13 -174.3(2) . . . . ?
O17 C12 C13 C14 177.2(3) . . . . ?
C11 C12 C13 C14 -1.6(4) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C13 C14 C15 C16 1.7(5) . . . . ?
C14 C15 C16 C11 -1.5(4) . . . . ?
C12 C11 C16 C15 -0.3(4) . . . . ?
P4 C11 C16 C15 176.0(2) . . . . ?
C13 C12 O17 C18 7.4(4) . . . . ?
C11 C12 O17 C18 -173.8(2) . . . . ?
C11 P4 C21 C26 -21.6(2) . . . . ?
C5 P4 C21 C26 -133.3(2) . . . . ?
Ni1 P4 C21 C26 102.8(2) . . . . ?
C11 P4 C21 C22 164.6(2) . . . . ?
C5 P4 C21 C22 52.9(2) . . . . ?
Ni1 P4 C21 C22 -70.9(2) . . . . ?
C26 C21 C22 O27 -175.4(2) . . . . ?
P4 C21 C22 O27 -1.6(3) . . . . ?
C26 C21 C22 C23 4.0(4) . . . . ?
P4 C21 C22 C23 177.8(2) . . . . ?
O27 C22 C23 C24 176.8(3) . . . . ?
C21 C22 C23 C24 -2.5(4) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C23 C24 C25 C26 2.2(4) . . . . ?
C24 C25 C26 C21 -0.6(4) . . . . ?
C22 C21 C26 C25 -2.4(4) . . . . ?
P4 C21 C26 C25 -176.3(2) . . . . ?
C23 C22 O27 C28 3.1(4) . . . . ?
C21 C22 O27 C28 -177.5(2) . . . . ?
C41 P7 C31 C32 168.9(2) . . . . ?
C6 P7 C31 C32 58.4(3) . . . . ?
Ni1 P7 C31 C32 -65.9(2) . . . . ?
C41 P7 C31 C36 -15.1(3) . . . . ?
C6 P7 C31 C36 -125.6(2) . . . . ?
Ni1 P7 C31 C36 110.0(2) . . . . ?
C36 C31 C32 O37 -177.8(2) . . . . ?
P7 C31 C32 O37 -1.7(3) . . . . ?
C36 C31 C32 C33 1.6(4) . . . . ?
P7 C31 C32 C33 177.7(2) . . . . ?
O37 C32 C33 C34 178.4(3) . . . . ?
C31 C32 C33 C34 -0.9(4) . . . . ?
C32 C33 C34 C35 0.3(5) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C32 C31 C36 C35 -1.8(4) . . . . ?
P7 C31 C36 C35 -177.9(2) . . . . ?
C34 C35 C36 C31 1.3(5) . . . . ?
C31 C32 O37 C38 -168.9(3) . . . . ?
C33 C32 O37 C38 11.8(4) . . . . ?
C31 P7 C41 C42 -54.3(2) . . . . ?
C6 P7 C41 C42 59.1(2) . . . . ?
Ni1 P7 C41 C42 176.26(19) . . . . ?
C31 P7 C41 C46 128.1(2) . . . . ?
C6 P7 C41 C46 -118.6(2) . . . . ?
Ni1 P7 C41 C46 -1.4(2) . . . . ?
C46 C41 C42 O47 177.8(2) . . . . ?
P7 C41 C42 O47 0.2(3) . . . . ?
C46 C41 C42 C43 -2.0(4) . . . . ?
P7 C41 C42 C43 -179.7(2) . . . . ?
O47 C42 C43 C44 -178.6(3) . . . . ?
C41 C42 C43 C44 1.2(4) . . . . ?
C42 C43 C44 C45 0.4(5) . . . . ?
C43 C44 C45 C46 -1.1(5) . . . . ?
C44 C45 C46 C41 0.2(4) . . . . ?
C42 C41 C46 C45 1.3(4) . . . . ?
P7 C41 C46 C45 179.0(2) . . . . ?
C41 C42 O47 C48 173.8(3) . . . . ?
C43 C42 O47 C48 -6.4(4) . . . . ?
