#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:21:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179812 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/08/7010842.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_7010842
loop_
_publ_author_name
'John F. Gallagher'
'Peter Butler'
'Richard D. A. Hudson'
'Anthony R. Manning'
_publ_section_title
;
 Synthesis, characterisation and some reactions of alkynyl derivatives
 [Ni(η5-C5H5)(PPh3)CCX]
;
_journal_issue                   1
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              75
_journal_page_last               82
_journal_paper_doi               10.1039/b104442g
_journal_year                    2002
_chemical_formula_sum            'C29 H21 N2 Ni P'
_chemical_formula_weight         487.16
_chemical_name_systematic        ' ? '
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.774(7)
_cell_angle_beta                 113.486(7)
_cell_angle_gamma                106.520(8)
_cell_formula_units_Z            2
_cell_length_a                   10.6684(9)
_cell_length_b                   11.0455(10)
_cell_length_c                   11.7757(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1183.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4396
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.2
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.43
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0368
_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)+(0.0630P)²+0.1316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                3658
_reflns_number_total             4396
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b104442g.txt
_cod_data_source_block           V
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+0.1316P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+0.1316P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1183.47(17)
_cod_database_code               7010842
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.22828(3) 0.48333(3) 0.72691(3) 0.03165(11) Uani 1 d . . .
P1 P 0.32963(6) 0.34740(5) 0.70164(6) 0.02960(15) Uani 1 d . . .
C1 C 0.0601(3) 0.3477(2) 0.6889(2) 0.0374(5) Uani 1 d . . .
C2 C -0.0506(3) 0.2549(2) 0.6584(3) 0.0414(6) Uani 1 d . . .
C3 C -0.1807(3) 0.1488(3) 0.6185(3) 0.0452(6) Uani 1 d . . .
H3 H -0.239(3) 0.114(3) 0.528(3) 0.056(8) Uiso 1 d . . .
C4 C -0.2306(3) 0.0952(3) 0.6968(3) 0.0482(7) Uani 1 d . . .
C5 C -0.3655(3) -0.0133(3) 0.6476(3) 0.0597(8) Uani 1 d . . .
N6 N -0.4717(3) -0.0986(3) 0.6104(3) 0.0885(10) Uani 1 d . . .
C7 C -0.1513(4) 0.1408(4) 0.8315(4) 0.0730(10) Uani 1 d . . .
N8 N -0.0881(5) 0.1759(4) 0.9393(4) 0.1262(16) Uani 1 d . . .
C11 C 0.2056(4) 0.6498(3) 0.8090(4) 0.0671(10) Uani 1 d . . .
H11 H 0.1546 0.6477 0.8575 0.081 Uiso 1 calc R . .
C12 C 0.3493(4) 0.6705(3) 0.8544(3) 0.0609(8) Uani 1 d . . .
H12 H 0.4159 0.6881 0.9398 0.073 Uiso 1 calc R . .
C13 C 0.3798(3) 0.6605(3) 0.7507(4) 0.0678(10) Uani 1 d . . .
H13 H 0.4695 0.6644 0.7541 0.081 Uiso 1 calc R . .
C14 C 0.2542(5) 0.6439(3) 0.6408(3) 0.0758(11) Uani 1 d . . .
H14 H 0.2458 0.6413 0.5589 0.091 Uiso 1 calc R . .
C15 C 0.1463(4) 0.6321(3) 0.6769(4) 0.0786(12) Uani 1 d . . .
H15 H 0.0486 0.6150 0.6224 0.094 Uiso 1 calc R . .
C21 C 0.5264(2) 0.4072(2) 0.7512(2) 0.0328(5) Uani 1 d . . .
C22 C 0.5892(3) 0.3674(2) 0.6782(3) 0.0438(6) Uani 1 d . . .
H22 H 0.5303 0.3146 0.5960 0.053 Uiso 1 calc R . .
C23 C 0.7400(3) 0.4069(3) 0.7286(3) 0.0492(7) Uani 1 d . . .
H23 H 0.7820 0.3819 0.6790 0.059 Uiso 1 calc R . .
C24 C 0.8280(3) 0.4822(3) 0.8505(3) 0.0516(7) Uani 1 d . . .
H24 H 0.9290 0.5069 0.8835 0.062 Uiso 1 calc R . .
C25 C 0.7677(3) 0.5212(3) 0.9238(3) 0.0479(6) Uani 1 d . . .
H25 H 0.8273 0.5714 1.0069 0.058 Uiso 1 calc R . .
C26 C 0.6167(3) 0.4853(2) 0.8734(2) 0.0401(6) Uani 1 d . . .
H26 H 0.5759 0.5141 0.9223 0.048 Uiso 1 calc R . .
C31 C 0.3163(2) 0.2133(2) 0.7810(2) 0.0331(5) Uani 1 d . . .
C32 C 0.2646(3) 0.2108(2) 0.8716(2) 0.0395(6) Uani 1 d . . .
H32 H 0.2298 0.2751 0.8889 0.047 Uiso 1 calc R . .
C33 C 0.2641(3) 0.1129(3) 0.9370(3) 0.0519(7) Uani 1 d . . .
H33 H 0.2302 0.1124 0.9985 0.062 Uiso 1 calc R . .
C34 C 0.3136(3) 0.0172(3) 0.9107(3) 0.0574(8) Uani 1 d . . .
H34 H 0.3131 -0.0483 0.9546 0.069 Uiso 1 calc R . .
C35 C 0.3638(3) 0.0172(3) 0.8203(3) 0.0572(8) Uani 1 d . . .
H35 H 0.3959 -0.0488 0.8019 0.069 Uiso 1 calc R . .
C36 C 0.3669(3) 0.1155(2) 0.7563(3) 0.0451(6) Uani 1 d . . .
H36 H 0.4030 0.1163 0.6962 0.054 Uiso 1 calc R . .
C41 C 0.2429(3) 0.2711(2) 0.5324(2) 0.0342(5) Uani 1 d . . .
C42 C 0.1263(3) 0.1532(2) 0.4817(2) 0.0428(6) Uani 1 d . . .
H42 H 0.0997 0.1084 0.5361 0.051 Uiso 1 calc R . .
C43 C 0.0498(3) 0.1021(3) 0.3520(3) 0.0522(7) Uani 1 d . . .
H43 H -0.0295 0.0241 0.3192 0.063 Uiso 1 calc R . .
C44 C 0.0897(3) 0.1655(3) 0.2706(3) 0.0578(8) Uani 1 d . . .
H44 H 0.0385 0.1300 0.1830 0.069 Uiso 1 calc R . .
C45 C 0.2050(4) 0.2812(3) 0.3188(3) 0.0598(8) Uani 1 d . . .
H45 H 0.2332 0.3236 0.2638 0.072 Uiso 1 calc R . .
C46 C 0.2800(3) 0.3355(3) 0.4492(3) 0.0489(7) Uani 1 d . . .
H46 H 0.3558 0.4158 0.4809 0.059 Uiso 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'
N N 0.0061 0.0033 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ni1 C13 165.05(11) . . ?
C1 Ni1 C15 101.31(12) . . ?
C13 Ni1 C15 63.76(13) . . ?
C1 Ni1 C11 105.62(12) . . ?
C13 Ni1 C11 63.67(12) . . ?
C15 Ni1 C11 38.65(14) . . ?
C1 Ni1 C12 137.23(13) . . ?
C13 Ni1 C12 38.63(13) . . ?
C15 Ni1 C12 63.44(13) . . ?
C11 Ni1 C12 37.07(13) . . ?
C1 Ni1 C14 128.31(14) . . ?
C13 Ni1 C14 38.67(14) . . ?
C15 Ni1 C14 37.33(14) . . ?
C11 Ni1 C14 63.61(13) . . ?
C12 Ni1 C14 64.01(13) . . ?
C1 Ni1 P1 89.93(7) . . ?
C13 Ni1 P1 103.25(8) . . ?
C15 Ni1 P1 152.73(14) . . ?
C11 Ni1 P1 158.83(12) . . ?
C12 Ni1 P1 122.45(10) . . ?
C14 Ni1 P1 117.58(11) . . ?
C41 P1 C21 106.12(11) . . ?
C41 P1 C31 105.60(11) . . ?
C21 P1 C31 99.38(10) . . ?
C41 P1 Ni1 107.12(7) . . ?
C21 P1 Ni1 119.03(7) . . ?
C31 P1 Ni1 118.32(8) . . ?
C2 C1 Ni1 176.6(2) . . ?
C1 C2 C3 177.8(3) . . ?
C4 C3 C2 125.0(3) . . ?
C4 C3 H3 118.4(17) . . ?
C2 C3 H3 116.6(17) . . ?
C3 C4 C7 121.8(3) . . ?
C3 C4 C5 121.3(3) . . ?
C7 C4 C5 116.9(3) . . ?
N6 C5 C4 179.1(4) . . ?
N8 C7 C4 179.3(4) . . ?
C12 C11 C15 108.3(3) . . ?
C12 C11 Ni1 71.95(18) . . ?
C15 C11 Ni1 70.28(17) . . ?
C12 C11 H11 125.9 . . ?
C15 C11 H11 125.9 . . ?
Ni1 C11 H11 123.5 . . ?
C11 C12 C13 107.4(3) . . ?
C11 C12 Ni1 70.98(17) . . ?
C13 C12 Ni1 68.30(17) . . ?
C11 C12 H12 126.3 . . ?
C13 C12 H12 126.3 . . ?
Ni1 C12 H12 126.0 . . ?
C12 C13 C14 108.7(3) . . ?
C12 C13 Ni1 73.06(16) . . ?
C14 C13 Ni1 73.47(18) . . ?
C12 C13 H13 125.6 . . ?
C14 C13 H13 125.6 . . ?
Ni1 C13 H13 119.6 . . ?
C15 C14 C13 106.4(3) . . ?
C15 C14 Ni1 70.01(18) . . ?
C13 C14 Ni1 67.86(16) . . ?
C15 C14 H14 126.8 . . ?
C13 C14 H14 126.8 . . ?
Ni1 C14 H14 126.8 . . ?
C14 C15 C11 108.9(3) . . ?
C14 C15 Ni1 72.67(18) . . ?
C11 C15 Ni1 71.07(17) . . ?
C14 C15 H15 125.5 . . ?
C11 C15 H15 125.5 . . ?
Ni1 C15 H15 122.4 . . ?
C26 C21 C22 118.9(2) . . ?
C26 C21 P1 117.36(17) . . ?
C22 C21 P1 123.36(19) . . ?
C23 C22 C21 119.6(2) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 120.8(2) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C32 C31 C36 118.6(2) . . ?
C32 C31 P1 121.21(18) . . ?
C36 C31 P1 120.03(19) . . ?
C31 C32 C33 120.5(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 119.9(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.5(3) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C46 C41 C42 118.4(2) . . ?
C46 C41 P1 120.76(19) . . ?
C42 C41 P1 120.48(19) . . ?
C43 C42 C41 120.7(2) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 119.8(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.2(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.5(3) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
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 C1 1.833(2) . ?
Ni1 C13 2.062(3) . ?
Ni1 C15 2.101(3) . ?
Ni1 C11 2.111(3) . ?
Ni1 C12 2.123(3) . ?
Ni1 C14 2.134(3) . ?
Ni1 P1 2.1451(6) . ?
P1 C41 1.813(2) . ?
P1 C21 1.828(2) . ?
P1 C31 1.830(2) . ?
C1 C2 1.214(3) . ?
C2 C3 1.402(3) . ?
C3 C4 1.345(4) . ?
C3 H3 0.96(3) . ?
C4 C7 1.419(5) . ?
C4 C5 1.434(4) . ?
C5 N6 1.130(4) . ?
C7 N8 1.134(5) . ?
C11 C12 1.346(5) . ?
C11 C15 1.394(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.356(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C21 C26 1.384(3) . ?
C21 C22 1.390(3) . ?
C22 C23 1.385(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.368(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.382(3) . ?
C31 C36 1.391(3) . ?
C32 C33 1.389(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.369(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.370(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C46 1.383(3) . ?
C41 C42 1.389(3) . ?
C42 C43 1.374(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.371(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.369(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.386(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C43 H43 C31 0.93 3.09 4.016(4) 172.1 2_556
C43 H43 C32 0.93 2.95 3.829(4) 158.1 2_556
C43 H43 C33 0.93 2.93 3.633(4) 133.8 2_556
C43 H43 C34 0.93 3.03 3.613(4) 122.6 2_556
C43 H43 C35 0.93 3.14 3.787(4) 127.9 2_556
C43 H43 C36 0.93 3.18 3.994(4) 146.6 2_556
C45 H45 C21 0.93 3.40 4.192(4) 144.2 2_666
C45 H45 C22 0.93 3.24 3.866(4) 126.1 2_666
C45 H45 C23 0.93 2.90 3.467(4) 120.8 2_666
C45 H45 C24 0.93 2.74 3.455(4) 134.2 2_666
C45 H45 C25 0.93 2.93 3.816(4) 160.2 2_666
C45 H45 C26 0.93 3.23 4.147(4) 168.1 2_666
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
C1 Ni1 P1 C41 70.50(11) . . . . ?
C13 Ni1 P1 C41 -102.39(15) . . . . ?
C15 Ni1 P1 C41 -44.7(2) . . . . ?
C11 Ni1 P1 C41 -151.6(3) . . . . ?
C12 Ni1 P1 C41 -139.13(14) . . . . ?
C14 Ni1 P1 C41 -63.83(15) . . . . ?
C1 Ni1 P1 C21 -169.28(12) . . . . ?
C13 Ni1 P1 C21 17.84(16) . . . . ?
C15 Ni1 P1 C21 75.5(2) . . . . ?
C11 Ni1 P1 C21 -31.3(3) . . . . ?
C12 Ni1 P1 C21 -18.91(15) . . . . ?
C14 Ni1 P1 C21 56.39(15) . . . . ?
C1 Ni1 P1 C31 -48.56(12) . . . . ?
C13 Ni1 P1 C31 138.56(15) . . . . ?
C15 Ni1 P1 C31 -163.8(2) . . . . ?
C11 Ni1 P1 C31 89.4(3) . . . . ?
C12 Ni1 P1 C31 101.81(14) . . . . ?
C14 Ni1 P1 C31 177.11(15) . . . . ?
C1 Ni1 C11 C12 153.5(2) . . . . ?
C13 Ni1 C11 C12 -37.7(2) . . . . ?
C15 Ni1 C11 C12 -117.9(3) . . . . ?
C14 Ni1 C11 C12 -81.1(2) . . . . ?
P1 Ni1 C11 C12 17.5(4) . . . . ?
C1 Ni1 C11 C15 -88.7(2) . . . . ?
C13 Ni1 C11 C15 80.1(2) . . . . ?
C12 Ni1 C11 C15 117.9(3) . . . . ?
C14 Ni1 C11 C15 36.8(2) . . . . ?
P1 Ni1 C11 C15 135.4(3) . . . . ?
C15 C11 C12 C13 -2.4(3) . . . . ?
Ni1 C11 C12 C13 58.8(2) . . . . ?
C15 C11 C12 Ni1 -61.2(2) . . . . ?
C1 Ni1 C12 C11 -39.3(3) . . . . ?
C13 Ni1 C12 C11 118.5(3) . . . . ?
C15 Ni1 C12 C11 38.1(2) . . . . ?
C14 Ni1 C12 C11 79.9(2) . . . . ?
P1 Ni1 C12 C11 -172.59(18) . . . . ?
C1 Ni1 C12 C13 -157.9(2) . . . . ?
C15 Ni1 C12 C13 -80.4(2) . . . . ?
C11 Ni1 C12 C13 -118.5(3) . . . . ?
C14 Ni1 C12 C13 -38.6(2) . . . . ?
P1 Ni1 C12 C13 68.9(2) . . . . ?
C11 C12 C13 C14 4.8(3) . . . . ?
Ni1 C12 C13 C14 65.3(2) . . . . ?
C11 C12 C13 Ni1 -60.5(2) . . . . ?
C1 Ni1 C13 C12 82.7(6) . . . . ?
C15 Ni1 C13 C12 79.5(2) . . . . ?
C11 Ni1 C13 C12 36.2(2) . . . . ?
C14 Ni1 C13 C12 116.1(3) . . . . ?
P1 Ni1 C13 C12 -126.04(18) . . . . ?
C1 Ni1 C13 C14 -33.5(7) . . . . ?
C15 Ni1 C13 C14 -36.6(2) . . . . ?
C11 Ni1 C13 C14 -79.9(2) . . . . ?
C12 Ni1 C13 C14 -116.1(3) . . . . ?
P1 Ni1 C13 C14 117.8(2) . . . . ?
C12 C13 C14 C15 -5.4(3) . . . . ?
Ni1 C13 C14 C15 59.7(2) . . . . ?
C12 C13 C14 Ni1 -65.1(2) . . . . ?
C1 Ni1 C14 C15 51.4(3) . . . . ?
C13 Ni1 C14 C15 -118.1(3) . . . . ?
C11 Ni1 C14 C15 -38.1(2) . . . . ?
C12 Ni1 C14 C15 -79.6(2) . . . . ?
P1 Ni1 C14 C15 165.7(2) . . . . ?
C1 Ni1 C14 C13 169.55(19) . . . . ?
C15 Ni1 C14 C13 118.1(3) . . . . ?
C11 Ni1 C14 C13 80.1(2) . . . . ?
C12 Ni1 C14 C13 38.6(2) . . . . ?
P1 Ni1 C14 C13 -76.2(2) . . . . ?
C13 C14 C15 C11 3.9(3) . . . . ?
Ni1 C14 C15 C11 62.2(2) . . . . ?
C13 C14 C15 Ni1 -58.3(2) . . . . ?
C12 C11 C15 C14 -0.9(3) . . . . ?
Ni1 C11 C15 C14 -63.2(2) . . . . ?
C12 C11 C15 Ni1 62.3(2) . . . . ?
C1 Ni1 C15 C14 -141.3(2) . . . . ?
C13 Ni1 C15 C14 37.9(2) . . . . ?
C11 Ni1 C15 C14 117.8(3) . . . . ?
C12 Ni1 C15 C14 81.2(2) . . . . ?
P1 Ni1 C15 C14 -28.6(4) . . . . ?
C1 Ni1 C15 C11 100.9(2) . . . . ?
C13 Ni1 C15 C11 -79.9(2) . . . . ?
C12 Ni1 C15 C11 -36.56(19) . . . . ?
C14 Ni1 C15 C11 -117.8(3) . . . . ?
P1 Ni1 C15 C11 -146.4(2) . . . . ?
C41 P1 C21 C26 171.46(18) . . . . ?
C31 P1 C21 C26 -79.2(2) . . . . ?
Ni1 P1 C21 C26 50.7(2) . . . . ?
C41 P1 C21 C22 -15.5(2) . . . . ?
C31 P1 C21 C22 93.8(2) . . . . ?
Ni1 P1 C21 C22 -136.26(18) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
P1 C21 C22 C23 -173.2(2) . . . . ?
C21 C22 C23 C24 1.5(4) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C22 C21 C26 C25 -1.4(4) . . . . ?
P1 C21 C26 C25 171.9(2) . . . . ?
C24 C25 C26 C21 2.0(4) . . . . ?
C41 P1 C31 C32 -130.58(19) . . . . ?
C21 P1 C31 C32 119.6(2) . . . . ?
Ni1 P1 C31 C32 -10.7(2) . . . . ?
C41 P1 C31 C36 53.3(2) . . . . ?
C21 P1 C31 C36 -56.4(2) . . . . ?
Ni1 P1 C31 C36 173.19(17) . . . . ?
C36 C31 C32 C33 0.4(4) . . . . ?
P1 C31 C32 C33 -175.75(19) . . . . ?
C31 C32 C33 C34 -0.8(4) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C33 C34 C35 C36 1.0(4) . . . . ?
C34 C35 C36 C31 -1.4(4) . . . . ?
C32 C31 C36 C35 0.7(4) . . . . ?
P1 C31 C36 C35 176.9(2) . . . . ?
C21 P1 C41 C46 -50.0(2) . . . . ?
C31 P1 C41 C46 -154.9(2) . . . . ?
Ni1 P1 C41 C46 78.1(2) . . . . ?
C21 P1 C41 C42 137.37(19) . . . . ?
C31 P1 C41 C42 32.5(2) . . . . ?
Ni1 P1 C41 C42 -94.48(19) . . . . ?
C46 C41 C42 C43 0.0(4) . . . . ?
P1 C41 C42 C43 172.7(2) . . . . ?
C41 C42 C43 C44 1.5(4) . . . . ?
C42 C43 C44 C45 -0.9(4) . . . . ?
C43 C44 C45 C46 -1.1(5) . . . . ?
C42 C41 C46 C45 -1.9(4) . . . . ?
P1 C41 C46 C45 -174.7(2) . . . . ?
C44 C45 C46 C41 2.5(4) . . . . ?
