 
data_juvenm 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic      ?
_publ_contact_author_name        'Juventino J. Garcia'
_publ_contact_author_address     
;
   Facultad de Quimica, Universidad Nacional Autonoma de Mexico, 
   Mexico City, Mexico D. F. 04510, Mexico
; 
_publ_contact_author_email       'juvent@servidor.unam.mx'
_publ_requested_journal          ''
_publ_section_title              
;
 Nickel complexes involved in the isomerization of 2-Methyl-3-Butenenitrile
;
loop_
_publ_author_name                
 'Alberto Acosta-Ramirez'
 'Areli Flores-Gaspar'
 'Miguel Munoz-Harnandez'
 'Alma Arevalo'
 'William D. Jones'
 'Juvention J. Garcia'

_publ_author_address             
;
 Facultad de Quimica, Universidad Nacional Autonoma de Mexico, Mexico City, 
  Mexico D. F. 04510, Mexico. Centro de Investigaciones Quimicas, Universidad 
  Autonoma del Estado de Morelos, Cuernavaca, Morelos, 62210. Mexico and 
  Department of Chemistry, University of Rochester, Rochester, New York, 
  14627, USA 
;
_chemical_name_common             JAA25-3 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C28 H48 N2 Ni P2' 
_chemical_formula_weight          533.33 
 
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' 
 
_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P1 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 
_cell_length_a                    7.4217(18) 
_cell_length_b                    9.326(2) 
_cell_length_c                    10.718(3) 
_cell_angle_alpha                 93.263(4) 
_cell_angle_beta                  108.721(4) 
_cell_angle_gamma                 101.016(4) 
_cell_volume                      684.1(3) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.14 
_exptl_crystal_size_mid           0.11 
_exptl_crystal_size_min           0.09 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.295 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              288 
_exptl_absorpt_coefficient_mu     0.845 
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             4747 
_diffrn_reflns_av_R_equivalents   0.0220 
_diffrn_reflns_av_sigmaI/netI     0.0604 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          2.02 
_diffrn_reflns_theta_max          28.28 
_reflns_number_total              4180 
_reflns_number_gt                 4111 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0295P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.022(12) 
_refine_ls_number_reflns          4180 
_refine_ls_number_parameters      298 
_refine_ls_number_restraints      3 
_refine_ls_R_factor_all           0.0353 
_refine_ls_R_factor_gt            0.0346 
_refine_ls_wR_factor_ref          0.0837 
_refine_ls_wR_factor_gt           0.0833 
_refine_ls_goodness_of_fit_ref    1.062 
_refine_ls_restrained_S_all       1.062 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
 
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 0.54553(4) 0.43804(4) 0.57250(4) 0.01218(11) Uani 1 1 d . . . 
P1 P 0.34096(12) 0.56278(10) 0.46404(9) 0.0118(2) Uani 1 1 d . . . 
P2 P 0.41263(12) 0.43789(10) 0.72527(9) 0.0124(2) Uani 1 1 d . . . 
C7 C 0.4379(5) 0.7310(4) 0.4046(3) 0.0138(7) Uani 1 1 d . . . 
H7 H 0.4938 0.7002 0.3389 0.017 Uiso 1 1 calc R . . 
C1 C 0.1541(4) 0.4526(3) 0.3143(3) 0.0122(7) Uani 1 1 d . . . 
H1 H 0.0450 0.5023 0.2894 0.015 Uiso 1 1 calc R . . 
C21 C 0.5926(5) 0.5573(4) 0.8718(3) 0.0133(7) Uani 1 1 d . . . 
H21 H 0.6875 0.4991 0.9129 0.016 Uiso 1 1 calc R . . 
C15 C 0.3244(5) 0.2664(4) 0.7855(3) 0.0142(7) Uani 1 1 d . . . 
H15 H 0.2207 0.2835 0.8186 0.017 Uiso 1 1 calc R . . 
C5 C 0.0615(5) 0.3575(4) 0.0735(4) 0.0178(8) Uani 1 1 d . . . 
H5A H -0.0426 0.4104 0.0481 0.021 Uiso 1 1 calc R . . 
H5B H 0.1104 0.3496 0.0002 0.021 Uiso 1 1 calc R . . 
C22 C 0.7081(5) 0.6928(4) 0.8363(4) 0.0170(7) Uani 1 1 d . . . 
H22A H 0.6217 0.7565 0.7973 0.020 Uiso 1 1 calc R . . 
H22B H 0.7638 0.6626 0.7714 0.020 Uiso 1 1 calc R . . 
C23 C 0.8719(5) 0.7772(4) 0.9611(4) 0.0208(8) Uani 1 1 d . . . 
H23A H 0.9660 0.7172 0.9942 0.025 Uiso 1 1 calc R . . 
H23B H 0.9386 0.8666 0.9384 0.025 Uiso 1 1 calc R . . 
C25 C 0.6749(5) 0.6827(4) 1.1018(4) 0.0223(8) Uani 1 1 d . . . 
H25A H 0.6210 0.7125 1.1679 0.027 Uiso 1 1 calc R . . 
H25B H 0.7602 0.6177 1.1393 0.027 Uiso 1 1 calc R . . 
C4 C -0.0187(5) 0.2048(4) 0.0997(4) 0.0179(8) Uani 1 1 d . . . 
H4A H 0.0818 0.1483 0.1162 0.022 Uiso 1 1 calc R . . 
H4B H -0.1270 0.1549 0.0219 0.022 Uiso 1 1 calc R . . 
C2 C 0.0746(5) 0.2987(4) 0.3419(3) 0.0156(7) Uani 1 1 d . . . 
H2A H 0.1794 0.2465 0.3684 0.019 Uiso 1 1 calc R . . 
H2B H 0.0242 0.3067 0.4144 0.019 Uiso 1 1 calc R . . 
N1 N 0.7469(5) 0.4841(4) 0.3691(3) 0.0242(8) Uani 1 1 d . . . 
C24 C 0.7909(5) 0.8165(4) 1.0686(4) 0.0204(8) Uani 1 1 d . . . 
H24A H 0.8979 0.8645 1.1479 0.025 Uiso 1 1 calc R . . 
H24B H 0.7082 0.8855 1.0389 0.025 Uiso 1 1 calc R . . 
C8 C 0.2777(5) 0.8093(4) 0.3321(4) 0.0190(8) Uani 1 1 d . . . 
H8A H 0.1756 0.7403 0.2625 0.023 Uiso 1 1 calc R . . 
H8B H 0.2205 0.8447 0.3942 0.023 Uiso 1 1 calc R . . 
C3 C -0.0874(5) 0.2121(4) 0.2189(4) 0.0173(8) Uani 1 1 d . . . 
H3A H -0.1301 0.1130 0.2370 0.021 Uiso 1 1 calc R . . 
H3B H -0.1980 0.2587 0.1983 0.021 Uiso 1 1 calc R . . 
C9 C 0.3625(5) 0.9389(4) 0.2716(4) 0.0224(8) Uani 1 1 d . . . 
H9A H 0.4105 0.9024 0.2046 0.027 Uiso 1 1 calc R . . 
H9B H 0.2606 0.9892 0.2285 0.027 Uiso 1 1 calc R . . 
C16 C 0.4776(5) 0.2196(4) 0.9004(4) 0.0184(8) Uani 1 1 d . . . 
H16A H 0.5845 0.2030 0.8722 0.022 Uiso 1 1 calc R . . 
H16B H 0.5294 0.2978 0.9745 0.022 Uiso 1 1 calc R . . 
C6 C 0.2253(5) 0.4436(4) 0.1957(4) 0.0185(8) Uani 1 1 d . . . 
H6A H 0.2699 0.5422 0.1771 0.022 Uiso 1 1 calc R . . 
H6B H 0.3344 0.3955 0.2168 0.022 Uiso 1 1 calc R . . 
C17 C 0.3879(5) 0.0795(4) 0.9445(4) 0.0200(8) Uani 1 1 d . . . 
H17A H 0.4879 0.0494 1.0148 0.024 Uiso 1 1 calc R . . 
H17B H 0.2887 0.0988 0.9799 0.024 Uiso 1 1 calc R . . 
C11 C 0.6850(5) 0.9702(4) 0.4518(4) 0.0204(8) Uani 1 1 d . . . 
H11A H 0.7839 1.0404 0.5221 0.024 Uiso 1 1 calc R . . 
H11B H 0.7466 0.9361 0.3921 0.024 Uiso 1 1 calc R . . 
C20 C 0.2311(5) 0.1415(4) 0.6701(4) 0.0179(8) Uani 1 1 d . . . 
H20A H 0.1292 0.1711 0.6009 0.021 Uiso 1 1 calc R . . 
H20B H 0.3288 0.1225 0.6330 0.021 Uiso 1 1 calc R . . 
C10 C 0.5265(5) 1.0461(4) 0.3761(4) 0.0224(8) Uani 1 1 d . . . 
H10A H 0.4756 1.0905 0.4378 0.027 Uiso 1 1 calc R . . 
H10B H 0.5822 1.1240 0.3343 0.027 Uiso 1 1 calc R . . 
C19 C 0.1443(5) 0.0010(4) 0.7159(4) 0.0206(8) Uani 1 1 d . . . 
H19A H 0.0373 0.0170 0.7443 0.025 Uiso 1 1 calc R . . 
H19B H 0.0929 -0.0777 0.6423 0.025 Uiso 1 1 calc R . . 
C28 C 0.7150(5) 0.3260(4) 0.6689(4) 0.0139(8) Uani 1 1 d . . . 
C26 C 0.5099(5) 0.6004(4) 0.9786(4) 0.0196(8) Uani 1 1 d . . . 
H26A H 0.4188 0.6625 0.9447 0.023 Uiso 1 1 calc R . . 
H26B H 0.4401 0.5126 1.0014 0.023 Uiso 1 1 calc R . . 
C12 C 0.6024(5) 0.8393(4) 0.5121(4) 0.0184(8) Uani 1 1 d . . . 
H12A H 0.7053 0.7897 0.5549 0.022 Uiso 1 1 calc R . . 
H12B H 0.5532 0.8743 0.5790 0.022 Uiso 1 1 calc R . . 
C18 C 0.2972(5) -0.0443(4) 0.8300(4) 0.0220(8) Uani 1 1 d . . . 
H18A H 0.2371 -0.1309 0.8603 0.026 Uiso 1 1 calc R . . 
H18B H 0.3981 -0.0695 0.7993 0.026 Uiso 1 1 calc R . . 
C27 C 0.6692(5) 0.4619(4) 0.4456(4) 0.0159(9) Uani 1 1 d . . . 
N2 N 0.8219(4) 0.2599(4) 0.7268(3) 0.0236(7) Uani 1 1 d . . . 
C13 C 0.2120(5) 0.6226(4) 0.5698(3) 0.0142(7) Uani 1 1 d . . . 
H13A H 0.2820 0.7192 0.6175 0.017 Uiso 1 1 calc R . . 
H13B H 0.0829 0.6305 0.5149 0.017 Uiso 1 1 calc R . . 
C14 C 0.1941(4) 0.5149(4) 0.6687(4) 0.0126(7) Uani 1 1 d . . . 
H14A H 0.0802 0.4357 0.6274 0.015 Uiso 1 1 calc R . . 
H14B H 0.1769 0.5650 0.7445 0.015 Uiso 1 1 calc R . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
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 C27 1.871(4) . ? 
Ni1 C28 1.879(4) . ? 
Ni1 P2 2.1657(11) . ? 
Ni1 P1 2.1693(10) . ? 
P1 C13 1.827(3) . ? 
P1 C7 1.834(4) . ? 
P1 C1 1.842(3) . ? 
P2 C14 1.837(3) . ? 
P2 C21 1.838(3) . ? 
P2 C15 1.842(4) . ? 
C7 C12 1.527(4) . ? 
C7 C8 1.534(4) . ? 
C1 C2 1.527(5) . ? 
C1 C6 1.529(5) . ? 
C21 C22 1.525(5) . ? 
C21 C26 1.530(5) . ? 
C15 C20 1.531(5) . ? 
C15 C16 1.533(4) . ? 
C5 C4 1.513(5) . ? 
C5 C6 1.524(5) . ? 
C22 C23 1.535(5) . ? 
C23 C24 1.518(5) . ? 
C25 C24 1.504(5) . ? 
C25 C26 1.523(5) . ? 
C4 C3 1.523(5) . ? 
C2 C3 1.525(4) . ? 
N1 C27 1.151(5) . ? 
C8 C9 1.529(5) . ? 
C9 C10 1.506(5) . ? 
C16 C17 1.522(5) . ? 
C17 C18 1.518(5) . ? 
C11 C10 1.521(5) . ? 
C11 C12 1.530(5) . ? 
C20 C19 1.525(5) . ? 
C19 C18 1.521(5) . ? 
C28 N2 1.144(4) . ? 
C13 C14 1.520(5) . ? 
 
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 
C27 Ni1 C28 93.30(16) . . ? 
C27 Ni1 P2 173.37(12) . . ? 
C28 Ni1 P2 89.72(12) . . ? 
C27 Ni1 P1 88.72(11) . . ? 
C28 Ni1 P1 177.71(13) . . ? 
P2 Ni1 P1 88.38(4) . . ? 
C13 P1 C7 104.95(17) . . ? 
C13 P1 C1 106.87(15) . . ? 
C7 P1 C1 104.35(16) . . ? 
C13 P1 Ni1 109.37(12) . . ? 
C7 P1 Ni1 118.10(11) . . ? 
C1 P1 Ni1 112.42(10) . . ? 
C14 P2 C21 109.09(15) . . ? 
C14 P2 C15 102.92(16) . . ? 
C21 P2 C15 106.11(16) . . ? 
C14 P2 Ni1 109.60(13) . . ? 
C21 P2 Ni1 106.86(12) . . ? 
C15 P2 Ni1 121.78(11) . . ? 
C12 C7 C8 110.2(3) . . ? 
C12 C7 P1 114.0(2) . . ? 
C8 C7 P1 112.4(2) . . ? 
C2 C1 C6 110.7(3) . . ? 
C2 C1 P1 111.6(2) . . ? 
C6 C1 P1 113.0(2) . . ? 
C22 C21 C26 111.0(3) . . ? 
C22 C21 P2 112.9(2) . . ? 
C26 C21 P2 114.4(2) . . ? 
C20 C15 C16 110.8(3) . . ? 
C20 C15 P2 110.2(3) . . ? 
C16 C15 P2 115.0(2) . . ? 
C4 C5 C6 111.4(3) . . ? 
C21 C22 C23 110.2(3) . . ? 
C24 C23 C22 111.0(3) . . ? 
C24 C25 C26 111.0(3) . . ? 
C5 C4 C3 111.0(3) . . ? 
C3 C2 C1 110.8(3) . . ? 
C25 C24 C23 111.8(3) . . ? 
C9 C8 C7 110.3(3) . . ? 
C4 C3 C2 111.4(3) . . ? 
C10 C9 C8 111.2(3) . . ? 
C17 C16 C15 110.5(3) . . ? 
C5 C6 C1 110.4(3) . . ? 
C18 C17 C16 111.4(3) . . ? 
C10 C11 C12 111.6(3) . . ? 
C19 C20 C15 111.1(3) . . ? 
C9 C10 C11 111.3(3) . . ? 
C18 C19 C20 111.1(3) . . ? 
N2 C28 Ni1 178.3(4) . . ? 
C25 C26 C21 109.9(3) . . ? 
C7 C12 C11 110.5(3) . . ? 
C17 C18 C19 110.8(3) . . ? 
N1 C27 Ni1 176.5(4) . . ? 
C14 C13 P1 111.2(2) . . ? 
C13 C14 P2 110.8(2) . . ? 
 
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 
C27 Ni1 P1 C13 -164.14(17) . . . . ? 
C28 Ni1 P1 C13 44(3) . . . . ? 
P2 Ni1 P1 C13 9.89(13) . . . . ? 
C27 Ni1 P1 C7 -44.30(17) . . . . ? 
C28 Ni1 P1 C7 164(3) . . . . ? 
P2 Ni1 P1 C7 129.73(13) . . . . ? 
C27 Ni1 P1 C1 77.31(18) . . . . ? 
C28 Ni1 P1 C1 -75(3) . . . . ? 
P2 Ni1 P1 C1 -108.66(13) . . . . ? 
C27 Ni1 P2 C14 71.8(10) . . . . ? 
C28 Ni1 P2 C14 -171.07(16) . . . . ? 
P1 Ni1 P2 C14 7.66(12) . . . . ? 
C27 Ni1 P2 C21 -46.3(10) . . . . ? 
C28 Ni1 P2 C21 70.85(16) . . . . ? 
P1 Ni1 P2 C21 -110.42(11) . . . . ? 
C27 Ni1 P2 C15 -168.2(10) . . . . ? 
C28 Ni1 P2 C15 -51.08(17) . . . . ? 
P1 Ni1 P2 C15 127.64(12) . . . . ? 
C13 P1 C7 C12 69.6(3) . . . . ? 
C1 P1 C7 C12 -178.1(2) . . . . ? 
Ni1 P1 C7 C12 -52.5(3) . . . . ? 
C13 P1 C7 C8 -56.8(3) . . . . ? 
C1 P1 C7 C8 55.5(3) . . . . ? 
Ni1 P1 C7 C8 -178.9(2) . . . . ? 
C13 P1 C1 C2 -76.3(3) . . . . ? 
C7 P1 C1 C2 172.8(2) . . . . ? 
Ni1 P1 C1 C2 43.7(2) . . . . ? 
C13 P1 C1 C6 158.2(2) . . . . ? 
C7 P1 C1 C6 47.3(3) . . . . ? 
Ni1 P1 C1 C6 -81.8(2) . . . . ? 
C14 P2 C21 C22 -80.4(3) . . . . ? 
C15 P2 C21 C22 169.3(2) . . . . ? 
Ni1 P2 C21 C22 38.0(2) . . . . ? 
C14 P2 C21 C26 47.9(3) . . . . ? 
C15 P2 C21 C26 -62.4(3) . . . . ? 
Ni1 P2 C21 C26 166.3(2) . . . . ? 
C14 P2 C15 C20 85.1(2) . . . . ? 
C21 P2 C15 C20 -160.4(2) . . . . ? 
Ni1 P2 C15 C20 -38.1(3) . . . . ? 
C14 P2 C15 C16 -148.9(2) . . . . ? 
C21 P2 C15 C16 -34.3(3) . . . . ? 
Ni1 P2 C15 C16 87.9(3) . . . . ? 
C26 C21 C22 C23 56.8(3) . . . . ? 
P2 C21 C22 C23 -173.1(2) . . . . ? 
C21 C22 C23 C24 -55.2(4) . . . . ? 
C6 C5 C4 C3 56.0(3) . . . . ? 
C6 C1 C2 C3 -56.3(3) . . . . ? 
P1 C1 C2 C3 176.9(2) . . . . ? 
C26 C25 C24 C23 -56.7(4) . . . . ? 
C22 C23 C24 C25 55.6(4) . . . . ? 
C12 C7 C8 C9 57.7(4) . . . . ? 
P1 C7 C8 C9 -173.8(2) . . . . ? 
C5 C4 C3 C2 -55.3(4) . . . . ? 
C1 C2 C3 C4 55.6(4) . . . . ? 
C7 C8 C9 C10 -57.3(4) . . . . ? 
C20 C15 C16 C17 -55.8(4) . . . . ? 
P2 C15 C16 C17 178.5(2) . . . . ? 
C4 C5 C6 C1 -56.8(3) . . . . ? 
C2 C1 C6 C5 56.7(3) . . . . ? 
P1 C1 C6 C5 -177.3(2) . . . . ? 
C15 C16 C17 C18 56.8(4) . . . . ? 
C16 C15 C20 C19 55.6(4) . . . . ? 
P2 C15 C20 C19 -176.1(2) . . . . ? 
C8 C9 C10 C11 55.8(4) . . . . ? 
C12 C11 C10 C9 -55.2(4) . . . . ? 
C15 C20 C19 C18 -55.8(4) . . . . ? 
C27 Ni1 C28 N2 34(12) . . . . ? 
P2 Ni1 C28 N2 -141(12) . . . . ? 
P1 Ni1 C28 N2 -174(9) . . . . ? 
C24 C25 C26 C21 57.2(4) . . . . ? 
C22 C21 C26 C25 -57.8(4) . . . . ? 
P2 C21 C26 C25 173.0(2) . . . . ? 
C8 C7 C12 C11 -56.9(4) . . . . ? 
P1 C7 C12 C11 175.5(2) . . . . ? 
C10 C11 C12 C7 55.7(4) . . . . ? 
C16 C17 C18 C19 -57.0(4) . . . . ? 
C20 C19 C18 C17 56.3(4) . . . . ? 
C28 Ni1 C27 N1 -123(5) . . . . ? 
P2 Ni1 C27 N1 -6(6) . . . . ? 
P1 Ni1 C27 N1 58(5) . . . . ? 
C7 P1 C13 C14 -157.1(2) . . . . ? 
C1 P1 C13 C14 92.5(2) . . . . ? 
Ni1 P1 C13 C14 -29.4(2) . . . . ? 
P1 C13 C14 P2 35.7(3) . . . . ? 
C21 P2 C14 C13 89.2(3) . . . . ? 
C15 P2 C14 C13 -158.5(2) . . . . ? 
Ni1 P2 C14 C13 -27.5(3) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.831 
_diffrn_reflns_theta_full              28.28 
_diffrn_measured_fraction_theta_full   0.831 
_refine_diff_density_max    0.847 
_refine_diff_density_min   -0.548 
_refine_diff_density_rms    0.081 
