#------------------------------------------------------------------------------
#$Date: 2015-03-13 01:28:20 +0200 (Fri, 13 Mar 2015) $
#$Revision: 133868 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/04/4060450.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_4060450
loop_
_publ_author_name
'Hu, Tao'
'Tang, Li-Ming'
'Li, Xiao-Fang'
'Li, Yue-Sheng'
'Hu, Ning-Hai'
_publ_section_title
;
Synthesis and Ethylene Polymerization Activity of a Novel, Highly Active 
Single-Component Binuclear Neutral Nickel(II) Catalyst
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2628
_journal_page_last               2632
_journal_paper_doi               10.1021/om049223e
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C86 H82 N2 Ni2 O2 P2'
_chemical_formula_weight         1354.90
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                95.985(3)
_cell_angle_beta                 101.920(3)
_cell_angle_gamma                104.487(3)
_cell_formula_units_Z            2
_cell_length_a                   14.685(2)
_cell_length_b                   14.691(2)
_cell_length_c                   20.695(4)
_cell_measurement_reflns_used    5887
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.30
_cell_volume                     4171.6(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23474
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.9536
_exptl_absorpt_correction_T_min  0.8397
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.347
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         15959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0647
_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)+(0.1228P)²+0.3620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1967
_reflns_number_gt                11109
_reflns_number_total             15959
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4060450
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.11812(3) 0.33744(3) 0.24388(2) 0.04260(14) Uani 1 1 d . . .
Ni2 Ni -0.26664(3) -0.08298(3) 0.31688(2) 0.04390(14) Uani 1 1 d . . .
P1 P 0.15819(6) 0.24488(6) 0.17160(4) 0.0444(2) Uani 1 1 d . . .
P2 P -0.25609(7) 0.03311(6) 0.39431(4) 0.0450(2) Uani 1 1 d . . .
O1 O -0.01208(16) 0.25941(16) 0.21337(12) 0.0488(6) Uani 1 1 d . . .
O2 O -0.22465(18) 0.01447(16) 0.26777(12) 0.0511(6) Uani 1 1 d . . .
N1 N 0.0822(2) 0.44236(19) 0.28613(15) 0.0487(7) Uani 1 1 d . . .
N2 N -0.2592(2) -0.18214(18) 0.25051(14) 0.0443(6) Uani 1 1 d . . .
C1 C 0.2494(2) 0.3780(2) 0.29302(17) 0.0471(8) Uani 1 1 d . . .
C2 C 0.2718(3) 0.3183(3) 0.33842(18) 0.0542(9) Uani 1 1 d . . .
H2 H 0.2240 0.2648 0.3413 0.054 Uiso 1 1 calc R . .
C3 C 0.3636(3) 0.3372(4) 0.3790(2) 0.0734(12) Uani 1 1 d . . .
H3 H 0.3763 0.2961 0.4087 0.073 Uiso 1 1 calc R . .
C4 C 0.4356(3) 0.4138(4) 0.3767(3) 0.0811(14) Uani 1 1 d . . .
H4 H 0.4972 0.4254 0.4045 0.081 Uiso 1 1 calc R . .
C5 C 0.4162(3) 0.4742(3) 0.3328(3) 0.0777(13) Uani 1 1 d . . .
H5 H 0.4652 0.5272 0.3307 0.078 Uiso 1 1 calc R . .
C6 C 0.3231(3) 0.4569(3) 0.2910(2) 0.0608(10) Uani 1 1 d . . .
H6 H 0.3109 0.4987 0.2617 0.061 Uiso 1 1 calc R . .
C7 C 0.1452(3) 0.5390(2) 0.3044(2) 0.0545(9) Uani 1 1 d . . .
C8 C 0.1919(3) 0.5750(3) 0.3718(2) 0.0668(11) Uani 1 1 d . . .
C9 C 0.2465(4) 0.6710(4) 0.3862(3) 0.0938(17) Uani 1 1 d . . .
H9 H 0.2777 0.6982 0.4304 0.094 Uiso 1 1 calc R . .
C10 C 0.2548(4) 0.7252(4) 0.3372(4) 0.108(2) Uani 1 1 d . . .
H10 H 0.2904 0.7890 0.3485 0.108 Uiso 1 1 calc R . .
C11 C 0.2118(4) 0.6872(4) 0.2717(4) 0.0928(17) Uani 1 1 d . . .
H11 H 0.2199 0.7251 0.2389 0.093 Uiso 1 1 calc R . .
C12 C 0.1559(3) 0.5926(3) 0.2531(3) 0.0692(12) Uani 1 1 d . . .
C13 C 0.1828(3) 0.5165(3) 0.4270(2) 0.0734(12) Uani 1 1 d . . .
H13 H 0.1537 0.4497 0.4058 0.073 Uiso 1 1 calc R . .
C14 C 0.1156(4) 0.5432(5) 0.4674(3) 0.1091(19) Uani 1 1 d . . .
H14A H 0.1421 0.6085 0.4888 0.109 Uiso 1 1 calc R . .
H14B H 0.1089 0.5029 0.5007 0.109 Uiso 1 1 calc R . .
H14C H 0.0532 0.5353 0.4382 0.109 Uiso 1 1 calc R . .
C15 C 0.2803(4) 0.5228(4) 0.4733(3) 0.1046(18) Uani 1 1 d . . .
H15A H 0.3208 0.5015 0.4477 0.105 Uiso 1 1 calc R . .
H15B H 0.2704 0.4832 0.5067 0.105 Uiso 1 1 calc R . .
H15C H 0.3111 0.5877 0.4946 0.105 Uiso 1 1 calc R . .
C16 C 0.1075(4) 0.5520(4) 0.1807(3) 0.0792(13) Uani 1 1 d . . .
H16 H 0.0836 0.4830 0.1791 0.079 Uiso 1 1 calc R . .
C17 C 0.1723(6) 0.5641(8) 0.1339(4) 0.186(3) Uani 1 1 d . . .
H17A H 0.1940 0.6304 0.1306 0.186 Uiso 1 1 calc R . .
H17B H 0.1374 0.5284 0.0905 0.186 Uiso 1 1 calc R . .
H17C H 0.2272 0.5415 0.1504 0.186 Uiso 1 1 calc R . .
C18 C 0.0234(6) 0.5823(8) 0.1525(4) 0.186(3) Uani 1 1 d . . .
H18A H -0.0206 0.5735 0.1812 0.186 Uiso 1 1 calc R . .
H18B H -0.0084 0.5451 0.1090 0.186 Uiso 1 1 calc R . .
H18C H 0.0434 0.6484 0.1485 0.186 Uiso 1 1 calc R . .
C19 C 0.2765(3) 0.2838(3) 0.15067(19) 0.0527(9) Uani 1 1 d . . .
C20 C 0.3598(3) 0.2823(3) 0.1953(2) 0.0627(10) Uani 1 1 d . . .
H20 H 0.3559 0.2628 0.2362 0.063 Uiso 1 1 calc R . .
C21 C 0.4491(3) 0.3093(4) 0.1801(3) 0.0807(14) Uani 1 1 d . . .
H21 H 0.5044 0.3051 0.2096 0.081 Uiso 1 1 calc R . .
C22 C 0.4555(4) 0.3423(4) 0.1211(3) 0.0948(17) Uani 1 1 d . . .
H22 H 0.5156 0.3632 0.1114 0.095 Uiso 1 1 calc R . .
C23 C 0.3738(4) 0.3445(4) 0.0768(3) 0.1036(18) Uani 1 1 d . . .
H23 H 0.3781 0.3657 0.0364 0.104 Uiso 1 1 calc R . .
C24 C 0.2845(3) 0.3154(3) 0.0914(2) 0.0758(12) Uani 1 1 d . . .
H24 H 0.2292 0.3171 0.0607 0.076 Uiso 1 1 calc R . .
C25 C 0.0735(2) 0.2245(3) 0.08899(18) 0.0487(8) Uani 1 1 d . . .
C26 C 0.0222(3) 0.2893(3) 0.0734(2) 0.0669(11) Uani 1 1 d . . .
H26 H 0.0280 0.3411 0.1055 0.067 Uiso 1 1 calc R . .
C27 C -0.0377(4) 0.2775(4) 0.0105(2) 0.0861(15) Uani 1 1 d . . .
H27 H -0.0711 0.3223 0.0004 0.086 Uiso 1 1 calc R . .
C28 C -0.0487(4) 0.2020(4) -0.0368(2) 0.0809(14) Uani 1 1 d . . .
H28 H -0.0894 0.1948 -0.0790 0.081 Uiso 1 1 calc R . .
C29 C 0.0008(3) 0.1367(3) -0.0217(2) 0.0734(12) Uani 1 1 d . . .
H29 H -0.0064 0.0846 -0.0539 0.073 Uiso 1 1 calc R . .
C30 C 0.0614(3) 0.1471(3) 0.0408(2) 0.0610(10) Uani 1 1 d . . .
H30 H 0.0943 0.1018 0.0505 0.061 Uiso 1 1 calc R . .
C31 C 0.1503(3) 0.1242(2) 0.19071(17) 0.0476(8) Uani 1 1 d . . .
C32 C 0.0765(3) 0.0836(3) 0.2194(2) 0.0564(9) Uani 1 1 d . . .
H32 H 0.0352 0.1184 0.2301 0.056 Uiso 1 1 calc R . .
C33 C 0.0638(3) -0.0088(3) 0.2325(2) 0.0652(11) Uani 1 1 d . . .
H33 H 0.0130 -0.0365 0.2509 0.065 Uiso 1 1 calc R . .
C34 C 0.1267(3) -0.0598(3) 0.2183(2) 0.0654(11) Uani 1 1 d . . .
H34 H 0.1191 -0.1213 0.2278 0.065 Uiso 1 1 calc R . .
C35 C 0.1997(4) -0.0195(3) 0.1902(2) 0.0737(12) Uani 1 1 d . . .
H35 H 0.2417 -0.0540 0.1806 0.074 Uiso 1 1 calc R . .
C36 C 0.2125(3) 0.0715(3) 0.1758(2) 0.0650(11) Uani 1 1 d . . .
H36 H 0.2623 0.0978 0.1562 0.065 Uiso 1 1 calc R . .
C37 C -0.0063(3) 0.4356(2) 0.29106(19) 0.0516(9) Uani 1 1 d . . .
H37 H -0.0175 0.4915 0.3087 0.052 Uiso 1 1 calc R . .
C38 C -0.0879(2) 0.3539(2) 0.27306(19) 0.0484(8) Uani 1 1 d . . .
C39 C -0.1728(3) 0.3613(3) 0.2933(2) 0.0601(10) Uani 1 1 d . . .
H39 H -0.1729 0.4180 0.3178 0.060 Uiso 1 1 calc R . .
C40 C -0.2542(3) 0.2859(3) 0.2770(2) 0.0616(10) Uani 1 1 d . . .
H40 H -0.3099 0.2914 0.2898 0.062 Uiso 1 1 calc R . .
C41 C -0.2534(3) 0.2015(3) 0.2412(2) 0.0543(9) Uani 1 1 d . . .
H41 H -0.3091 0.1505 0.2312 0.054 Uiso 1 1 calc R . .
C42 C -0.1732(2) 0.1892(2) 0.21949(17) 0.0438(8) Uani 1 1 d . . .
C43 C -0.0877(2) 0.2676(2) 0.23517(17) 0.0422(7) Uani 1 1 d . . .
C44 C -0.3268(3) -0.1675(2) 0.36859(19) 0.0515(9) Uani 1 1 d . . .
C45 C -0.2765(3) -0.2006(3) 0.4220(2) 0.0658(11) Uani 1 1 d . . .
H45 H -0.2092 -0.1792 0.4344 0.066 Uiso 1 1 calc R . .
C46 C -0.3243(4) -0.2638(3) 0.4564(3) 0.0846(14) Uani 1 1 d . . .
H46 H -0.2892 -0.2844 0.4919 0.085 Uiso 1 1 calc R . .
C47 C -0.4231(5) -0.2967(4) 0.4389(3) 0.0944(17) Uani 1 1 d . . .
H47 H -0.4552 -0.3409 0.4615 0.094 Uiso 1 1 calc R . .
C48 C -0.4737(4) -0.2645(4) 0.3886(3) 0.0916(16) Uani 1 1 d . . .
H48 H -0.5410 -0.2858 0.3772 0.092 Uiso 1 1 calc R . .
C49 C -0.4264(3) -0.1997(3) 0.3534(2) 0.0692(11) Uani 1 1 d . . .
H49 H -0.4626 -0.1779 0.3192 0.069 Uiso 1 1 calc R . .
C50 C -0.2825(3) -0.2815(2) 0.25952(19) 0.0497(8) Uani 1 1 d . . .
C51 C -0.2133(3) -0.3128(3) 0.3006(2) 0.0591(10) Uani 1 1 d . . .
C52 C -0.2392(4) -0.4065(3) 0.3122(3) 0.0820(14) Uani 1 1 d . . .
H52 H -0.1945 -0.4289 0.3401 0.082 Uiso 1 1 calc R . .
C53 C -0.3289(5) -0.4654(3) 0.2831(3) 0.1002(19) Uani 1 1 d . . .
H53 H -0.3450 -0.5275 0.2920 0.100 Uiso 1 1 calc R . .
C54 C -0.3974(4) -0.4347(3) 0.2403(3) 0.0842(15) Uani 1 1 d . . .
H54 H -0.4580 -0.4766 0.2199 0.084 Uiso 1 1 calc R . .
C55 C -0.3747(3) -0.3405(3) 0.2280(2) 0.0644(11) Uani 1 1 d . . .
C56 C -0.4505(3) -0.3065(3) 0.1820(3) 0.0767(13) Uani 1 1 d . . .
H56 H -0.4337 -0.2371 0.1942 0.077 Uiso 1 1 calc R . .
C57 C -0.4474(4) -0.3282(5) 0.1080(3) 0.1078(19) Uani 1 1 d . . .
H57A H -0.4549 -0.3950 0.0959 0.108 Uiso 1 1 calc R . .
H57B H -0.3864 -0.2922 0.1019 0.108 Uiso 1 1 calc R . .
H57C H -0.4991 -0.3108 0.0800 0.108 Uiso 1 1 calc R . .
C58 C -0.5524(3) -0.3459(4) 0.1888(3) 0.0948(16) Uani 1 1 d . . .
H58A H -0.5952 -0.3185 0.1606 0.095 Uiso 1 1 calc R . .
H58B H -0.5547 -0.3303 0.2346 0.095 Uiso 1 1 calc R . .
H58C H -0.5722 -0.4139 0.1757 0.095 Uiso 1 1 calc R . .
C59 C -0.1111(3) -0.2501(3) 0.3310(2) 0.0731(12) Uani 1 1 d . . .
H59 H -0.1140 -0.1841 0.3393 0.073 Uiso 1 1 calc R . .
C60 C -0.0626(4) -0.2741(4) 0.3976(3) 0.1079(19) Uani 1 1 d . . .
H60A H -0.0582 -0.3384 0.3908 0.108 Uiso 1 1 calc R . .
H60B H -0.1006 -0.2680 0.4296 0.108 Uiso 1 1 calc R . .
H60C H 0.0012 -0.2311 0.4142 0.108 Uiso 1 1 calc R . .
C61 C -0.0475(4) -0.2553(4) 0.2825(3) 0.1002(17) Uani 1 1 d . . .
H61A H -0.0485 -0.3204 0.2701 0.100 Uiso 1 1 calc R . .
H61B H 0.0177 -0.2180 0.3035 0.100 Uiso 1 1 calc R . .
H61C H -0.0715 -0.2307 0.2433 0.100 Uiso 1 1 calc R . .
C62 C -0.1377(3) 0.1190(3) 0.40596(18) 0.0492(8) Uani 1 1 d . . .
C63 C -0.0588(3) 0.0849(3) 0.4039(3) 0.0786(13) Uani 1 1 d . . .
H63 H -0.0672 0.0194 0.3980 0.079 Uiso 1 1 calc R . .
C64 C 0.0318(3) 0.1450(4) 0.4104(3) 0.0967(17) Uani 1 1 d . . .
H64 H 0.0838 0.1202 0.4087 0.097 Uiso 1 1 calc R . .
C65 C 0.0455(3) 0.2404(4) 0.4194(3) 0.0811(14) Uani 1 1 d . . .
H65 H 0.1068 0.2814 0.4237 0.081 Uiso 1 1 calc R . .
C66 C -0.0306(3) 0.2762(3) 0.4220(2) 0.0758(13) Uani 1 1 d . . .
H66 H -0.0210 0.3418 0.4287 0.076 Uiso 1 1 calc R . .
C67 C -0.1219(3) 0.2163(3) 0.4150(2) 0.0616(10) Uani 1 1 d . . .
H67 H -0.1735 0.2419 0.4163 0.062 Uiso 1 1 calc R . .
C68 C -0.2636(3) 0.0169(3) 0.48003(18) 0.0536(9) Uani 1 1 d . . .
C69 C -0.1831(4) 0.0395(3) 0.5322(2) 0.0733(12) Uani 1 1 d . . .
H69 H -0.1222 0.0651 0.5248 0.073 Uiso 1 1 calc R . .
C70 C -0.1919(5) 0.0245(4) 0.5961(2) 0.1024(18) Uani 1 1 d . . .
H70 H -0.1364 0.0402 0.6309 0.102 Uiso 1 1 calc R . .
C71 C -0.2791(5) -0.0123(4) 0.6088(3) 0.1011(18) Uani 1 1 d . . .
H71 H -0.2838 -0.0232 0.6516 0.101 Uiso 1 1 calc R . .
C72 C -0.3615(5) -0.0338(4) 0.5565(3) 0.0986(17) Uani 1 1 d . . .
H72 H -0.4224 -0.0572 0.5645 0.099 Uiso 1 1 calc R . .
C73 C -0.3532(3) -0.0202(3) 0.4924(2) 0.0729(12) Uani 1 1 d . . .
H73 H -0.4085 -0.0363 0.4575 0.073 Uiso 1 1 calc R . .
C74 C -0.3499(3) 0.0929(3) 0.37102(19) 0.0496(8) Uani 1 1 d . . .
C75 C -0.4156(3) 0.0613(3) 0.3101(2) 0.0593(10) Uani 1 1 d . . .
H75 H -0.4097 0.0117 0.2808 0.059 Uiso 1 1 calc R . .
C76 C -0.4916(3) 0.1027(4) 0.2914(3) 0.0771(13) Uani 1 1 d . . .
H76 H -0.5358 0.0809 0.2500 0.077 Uiso 1 1 calc R . .
C77 C -0.4999(4) 0.1751(4) 0.3344(3) 0.0836(14) Uani 1 1 d . . .
H77 H -0.5493 0.2036 0.3222 0.084 Uiso 1 1 calc R . .
C78 C -0.4353(4) 0.2065(3) 0.3959(3) 0.0786(13) Uani 1 1 d . . .
H78 H -0.4417 0.2559 0.4250 0.079 Uiso 1 1 calc R . .
C79 C -0.3615(3) 0.1654(3) 0.4149(2) 0.0630(10) Uani 1 1 d . . .
H79 H -0.3193 0.1861 0.4571 0.063 Uiso 1 1 calc R . .
C80 C -0.2324(3) -0.1657(2) 0.19617(18) 0.0494(8) Uani 1 1 d . . .
H80 H -0.2293 -0.2188 0.1689 0.049 Uiso 1 1 calc R . .
C81 C -0.2070(2) -0.0776(2) 0.17205(17) 0.0462(8) Uani 1 1 d . . .
C82 C -0.1840(3) -0.0789(3) 0.10898(19) 0.0596(10) Uani 1 1 d . . .
H82 H -0.1861 -0.1366 0.0846 0.060 Uiso 1 1 calc R . .
C83 C -0.1591(3) 0.0027(3) 0.0835(2) 0.0646(11) Uani 1 1 d . . .
H83 H -0.1444 0.0009 0.0418 0.065 Uiso 1 1 calc R . .
C84 C -0.1555(3) 0.0895(3) 0.12028(18) 0.0526(9) Uani 1 1 d . . .
H84 H -0.1383 0.1449 0.1022 0.053 Uiso 1 1 calc R . .
C85 C -0.1763(2) 0.0964(2) 0.18221(17) 0.0435(8) Uani 1 1 d . . .
C86 C -0.2039(2) 0.0108(2) 0.21002(17) 0.0428(7) Uani 1 1 d . . .
C87 C 0.5099(6) -0.0607(6) 0.1170(5) 0.118(4) Uiso 0.50 1 d PG . .
C88 C 0.4096(6) -0.0974(5) 0.0997(5) 0.131(5) Uiso 0.50 1 d PG . .
C89 C 0.3517(4) -0.0432(6) 0.0713(4) 0.098(3) Uiso 0.50 1 d PG . .
C90 C 0.3941(5) 0.0477(5) 0.0602(4) 0.087(3) Uiso 0.50 1 d PG . .
C91 C 0.4944(5) 0.0844(4) 0.0775(4) 0.110(4) Uiso 0.50 1 d PG . .
C92 C 0.5523(4) 0.0302(6) 0.1058(4) 0.092(3) Uiso 0.50 1 d PG . .
C93 C -0.2580(7) 0.5258(5) 0.0662(5) 0.131(5) Uiso 0.50 1 d PG . .
C94 C -0.2759(7) 0.4640(7) 0.0065(4) 0.115(4) Uiso 0.50 1 d PG . .
C95 C -0.2857(7) 0.3675(6) 0.0070(4) 0.124(4) Uiso 0.50 1 d PG . .
C96 C -0.2775(7) 0.3328(5) 0.0673(5) 0.125(4) Uiso 0.50 1 d PG . .
C97 C -0.2595(7) 0.3946(7) 0.1270(4) 0.118(4) Uiso 0.50 1 d PG . .
C98 C -0.2497(7) 0.4910(6) 0.1265(4) 0.119(4) Uiso 0.50 1 d PG . .
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'
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'
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 O1 158.61(13) . . ?
C1 Ni1 N1 95.13(14) . . ?
O1 Ni1 N1 93.80(11) . . ?
C1 Ni1 P1 88.89(11) . . ?
O1 Ni1 P1 88.42(7) . . ?
N1 Ni1 P1 162.45(9) . . ?
C44 Ni2 O2 168.70(14) . . ?
C44 Ni2 N2 95.24(13) . . ?
O2 Ni2 N2 92.95(11) . . ?
C44 Ni2 P2 87.77(11) . . ?
O2 Ni2 P2 84.97(8) . . ?
N2 Ni2 P2 173.12(9) . . ?
C31 P1 C19 104.65(17) . . ?
C31 P1 C25 103.75(16) . . ?
C19 P1 C25 101.79(17) . . ?
C31 P1 Ni1 114.56(12) . . ?
C19 P1 Ni1 120.03(12) . . ?
C25 P1 Ni1 110.19(12) . . ?
C74 P2 C62 108.67(16) . . ?
C74 P2 C68 101.22(17) . . ?
C62 P2 C68 103.54(17) . . ?
C74 P2 Ni2 111.95(13) . . ?
C62 P2 Ni2 107.35(12) . . ?
C68 P2 Ni2 123.21(12) . . ?
C43 O1 Ni1 128.0(2) . . ?
C86 O2 Ni2 131.3(2) . . ?
C37 N1 C7 113.3(3) . . ?
C37 N1 Ni1 122.3(2) . . ?
C7 N1 Ni1 123.5(2) . . ?
C80 N2 C50 115.3(3) . . ?
C80 N2 Ni2 123.3(2) . . ?
C50 N2 Ni2 121.4(2) . . ?
C6 C1 C2 117.2(3) . . ?
C6 C1 Ni1 129.9(3) . . ?
C2 C1 Ni1 112.9(3) . . ?
C3 C2 C1 121.0(4) . . ?
C4 C3 C2 121.8(4) . . ?
C3 C4 C5 118.8(4) . . ?
C4 C5 C6 120.7(4) . . ?
C1 C6 C5 120.5(4) . . ?
C12 C7 C8 122.9(4) . . ?
C12 C7 N1 117.7(4) . . ?
C8 C7 N1 119.5(3) . . ?
C9 C8 C7 116.2(5) . . ?
C9 C8 C13 120.7(4) . . ?
C7 C8 C13 123.0(4) . . ?
C10 C9 C8 121.6(6) . . ?
C9 C10 C11 120.9(5) . . ?
C12 C11 C10 121.2(5) . . ?
C11 C12 C7 117.1(5) . . ?
C11 C12 C16 120.7(5) . . ?
C7 C12 C16 122.2(4) . . ?
C8 C13 C14 111.4(4) . . ?
C8 C13 C15 113.0(4) . . ?
C14 C13 C15 110.0(4) . . ?
C18 C16 C17 107.8(6) . . ?
C18 C16 C12 115.7(5) . . ?
C17 C16 C12 115.5(5) . . ?
C24 C19 C20 118.4(4) . . ?
C24 C19 P1 121.7(3) . . ?
C20 C19 P1 119.9(3) . . ?
C21 C20 C19 121.0(4) . . ?
C22 C21 C20 119.5(5) . . ?
C23 C22 C21 120.0(5) . . ?
C22 C23 C24 120.4(5) . . ?
C19 C24 C23 120.8(5) . . ?
C30 C25 C26 118.4(4) . . ?
C30 C25 P1 121.9(3) . . ?
C26 C25 P1 119.6(3) . . ?
C27 C26 C25 120.2(4) . . ?
C28 C27 C26 121.3(4) . . ?
C27 C28 C29 119.1(4) . . ?
C28 C29 C30 120.8(4) . . ?
C25 C30 C29 120.3(4) . . ?
C36 C31 C32 119.1(3) . . ?
C36 C31 P1 123.6(3) . . ?
C32 C31 P1 117.2(3) . . ?
C33 C32 C31 120.2(4) . . ?
C32 C33 C34 120.0(4) . . ?
C35 C34 C33 119.7(4) . . ?
C34 C35 C36 121.1(4) . . ?
C35 C36 C31 119.8(4) . . ?
N1 C37 C38 128.5(3) . . ?
C37 C38 C39 117.4(3) . . ?
C37 C38 C43 122.7(3) . . ?
C39 C38 C43 119.9(3) . . ?
C40 C39 C38 120.5(4) . . ?
C39 C40 C41 119.6(3) . . ?
C42 C41 C40 123.0(3) . . ?
C41 C42 C43 118.3(3) . . ?
C41 C42 C85 120.5(3) . . ?
C43 C42 C85 121.3(3) . . ?
O1 C43 C38 121.6(3) . . ?
O1 C43 C42 119.7(3) . . ?
C38 C43 C42 118.7(3) . . ?
C49 C44 C45 116.8(4) . . ?
C49 C44 Ni2 119.0(3) . . ?
C45 C44 Ni2 124.3(3) . . ?
C46 C45 C44 121.5(4) . . ?
C47 C46 C45 120.4(5) . . ?
C46 C47 C48 119.4(5) . . ?
C47 C48 C49 120.9(5) . . ?
C44 C49 C48 121.0(5) . . ?
C55 C50 C51 122.8(3) . . ?
C55 C50 N2 118.3(3) . . ?
C51 C50 N2 118.9(3) . . ?
C50 C51 C52 118.0(4) . . ?
C50 C51 C59 122.5(3) . . ?
C52 C51 C59 119.5(4) . . ?
C53 C52 C51 120.8(5) . . ?
C52 C53 C54 121.2(4) . . ?
C53 C54 C55 119.8(4) . . ?
C50 C55 C54 117.4(4) . . ?
C50 C55 C56 122.9(3) . . ?
C54 C55 C56 119.7(4) . . ?
C58 C56 C57 109.5(4) . . ?
C58 C56 C55 114.2(4) . . ?
C57 C56 C55 111.4(4) . . ?
C61 C59 C60 108.6(4) . . ?
C61 C59 C51 110.5(4) . . ?
C60 C59 C51 114.2(4) . . ?
C67 C62 C63 117.2(4) . . ?
C67 C62 P2 124.4(3) . . ?
C63 C62 P2 118.4(3) . . ?
C64 C63 C62 121.7(4) . . ?
C63 C64 C65 120.0(4) . . ?
C66 C65 C64 119.7(4) . . ?
C65 C66 C67 120.7(4) . . ?
C66 C67 C62 120.7(4) . . ?
C69 C68 C73 118.6(4) . . ?
C69 C68 P2 122.3(3) . . ?
C73 C68 P2 119.1(3) . . ?
C68 C69 C70 120.4(5) . . ?
C71 C70 C69 121.5(5) . . ?
C70 C71 C72 118.6(5) . . ?
C71 C72 C73 120.1(5) . . ?
C68 C73 C72 120.7(5) . . ?
C75 C74 C79 118.7(4) . . ?
C75 C74 P2 119.1(3) . . ?
C79 C74 P2 122.1(3) . . ?
C74 C75 C76 120.9(4) . . ?
C77 C76 C75 119.3(5) . . ?
C76 C77 C78 120.3(4) . . ?
C79 C78 C77 120.7(5) . . ?
C78 C79 C74 120.1(4) . . ?
N2 C80 C81 129.2(3) . . ?
C82 C81 C80 118.3(3) . . ?
C82 C81 C86 119.9(3) . . ?
C80 C81 C86 121.8(3) . . ?
C83 C82 C81 121.0(4) . . ?
C82 C83 C84 119.6(4) . . ?
C85 C84 C83 122.7(3) . . ?
C84 C85 C86 118.8(3) . . ?
C84 C85 C42 121.4(3) . . ?
C86 C85 C42 119.8(3) . . ?
O2 C86 C85 120.5(3) . . ?
O2 C86 C81 121.5(3) . . ?
C85 C86 C81 118.1(3) . . ?
C88 C87 C92 120.0 . . ?
C87 C88 C89 120.0 . . ?
C88 C89 C90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C90 C91 C92 120.0 . . ?
C91 C92 C87 120.0 . . ?
C94 C93 C98 120.0 . . ?
C93 C94 C95 120.0 . . ?
C94 C95 C96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C96 C97 C98 120.0 . . ?
C97 C98 C93 120.0 . . ?
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 1.896(3) . ?
Ni1 O1 1.903(2) . ?
Ni1 N1 1.932(3) . ?
Ni1 P1 2.1846(10) . ?
Ni2 C44 1.894(3) . ?
Ni2 O2 1.893(2) . ?
Ni2 N2 1.935(3) . ?
Ni2 P2 2.1669(10) . ?
P1 C31 1.837(4) . ?
P1 C19 1.843(4) . ?
P1 C25 1.841(4) . ?
P2 C74 1.823(4) . ?
P2 C62 1.827(4) . ?
P2 C68 1.836(4) . ?
O1 C43 1.309(4) . ?
O2 C86 1.292(4) . ?
N1 C37 1.305(4) . ?
N1 C7 1.449(4) . ?
N2 C80 1.292(4) . ?
N2 C50 1.455(4) . ?
C1 C6 1.384(5) . ?
C1 C2 1.397(5) . ?
C2 C3 1.376(6) . ?
C3 C4 1.350(7) . ?
C4 C5 1.373(7) . ?
C5 C6 1.404(6) . ?
C7 C12 1.398(6) . ?
C7 C8 1.401(6) . ?
C8 C9 1.403(6) . ?
C8 C13 1.507(7) . ?
C9 C10 1.360(9) . ?
C10 C11 1.364(9) . ?
C11 C12 1.392(6) . ?
C12 C16 1.506(7) . ?
C13 C14 1.515(7) . ?
C13 C15 1.525(7) . ?
C16 C18 1.449(9) . ?
C16 C17 1.485(9) . ?
C19 C24 1.373(6) . ?
C19 C20 1.379(5) . ?
C20 C21 1.382(6) . ?
C21 C22 1.372(7) . ?
C22 C23 1.361(8) . ?
C23 C24 1.379(6) . ?
C25 C30 1.382(5) . ?
C25 C26 1.378(5) . ?
C26 C27 1.379(6) . ?
C27 C28 1.355(7) . ?
C28 C29 1.366(7) . ?
C29 C30 1.380(6) . ?
C31 C36 1.396(5) . ?
C31 C32 1.378(5) . ?
C32 C33 1.386(5) . ?
C33 C34 1.384(6) . ?
C34 C35 1.359(6) . ?
C35 C36 1.375(6) . ?
C37 C38 1.420(5) . ?
C38 C39 1.419(5) . ?
C38 C43 1.420(5) . ?
C39 C40 1.366(5) . ?
C40 C41 1.379(5) . ?
C41 C42 1.390(5) . ?
C42 C43 1.428(4) . ?
C42 C85 1.480(5) . ?
C44 C49 1.377(5) . ?
C44 C45 1.398(6) . ?
C45 C46 1.371(6) . ?
C46 C47 1.365(7) . ?
C47 C48 1.349(8) . ?
C48 C49 1.392(6) . ?
C50 C55 1.393(5) . ?
C50 C51 1.386(5) . ?
C51 C52 1.393(5) . ?
C51 C59 1.515(6) . ?
C52 C53 1.356(7) . ?
C53 C54 1.394(8) . ?
C54 C55 1.404(6) . ?
C55 C56 1.528(6) . ?
C56 C58 1.504(6) . ?
C56 C57 1.543(7) . ?
C59 C61 1.513(7) . ?
C59 C60 1.534(7) . ?
C62 C67 1.375(5) . ?
C62 C63 1.380(5) . ?
C63 C64 1.372(6) . ?
C64 C65 1.352(7) . ?
C65 C66 1.357(7) . ?
C66 C67 1.377(6) . ?
C68 C69 1.368(6) . ?
C68 C73 1.380(6) . ?
C69 C70 1.390(7) . ?
C70 C71 1.350(8) . ?
C71 C72 1.390(8) . ?
C72 C73 1.386(7) . ?
C74 C75 1.373(5) . ?
C74 C79 1.393(5) . ?
C75 C76 1.407(6) . ?
C76 C77 1.360(7) . ?
C77 C78 1.375(7) . ?
C78 C79 1.376(6) . ?
C80 C81 1.425(5) . ?
C81 C82 1.413(5) . ?
C81 C86 1.432(5) . ?
C82 C83 1.357(5) . ?
C83 C84 1.399(5) . ?
C84 C85 1.377(5) . ?
C85 C86 1.438(4) . ?
C87 C88 1.3900 . ?
C87 C92 1.3900 . ?
C88 C89 1.3900 . ?
C89 C90 1.3900 . ?
C90 C91 1.3900 . ?
C91 C92 1.3900 . ?
C93 C94 1.3900 . ?
C93 C98 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
C96 C97 1.3900 . ?
C97 C98 1.3900 . ?
