#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:26:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179844 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014003.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_7014003
loop_
_publ_author_name
'Kwon, Heon Yong'
'Lee, Su Yeon'
'Lee, Bun Yeoul'
'Shin, Dong Mok'
'Chung, Young Keun'
_publ_section_title
;
 Synthesis, characterization and ethylene reactivity of
 2-diphenylphosphanylbenzamido nickel complexes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              921
_journal_page_last               928
_journal_paper_doi               10.1039/b317033k
_journal_year                    2004
_chemical_formula_sum            'C97 H53 B2 F30 N2 Ni2 O2 P2'
_chemical_formula_weight         2049.39
_chemical_name_systematic
;
?
;
_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                92.828(2)
_cell_angle_beta                 105.688(2)
_cell_angle_gamma                106.531(2)
_cell_formula_units_Z            2
_cell_length_a                   14.9305(4)
_cell_length_b                   17.2883(6)
_cell_length_c                   20.1574(6)
_cell_measurement_temperature    293(2)
_cell_volume                     4757.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32685
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2062
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.969
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.0002(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1235
_refine_ls_number_reflns         21169
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.1042
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3106
_refine_ls_wR_factor_ref         0.3398
_reflns_number_gt                11813
_reflns_number_total             21169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b317033k.txt
_cod_data_source_block           11
_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_original_cell_volume        4757.0(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014003
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 0.69580(5) 0.16267(4) 0.48810(4) 0.0433(2) Uani 1 1 d . . .
P1 P 0.72874(10) 0.07082(9) 0.54703(7) 0.0418(4) Uani 1 1 d . . .
O1 O 0.8246(3) 0.0717(2) 0.35692(19) 0.0438(9) Uani 1 1 d . . .
N1 N 0.7637(3) 0.1410(3) 0.4258(2) 0.0396(10) Uani 1 1 d . . .
H1 H 0.7913 0.1837 0.4100 0.048 Uiso 1 1 calc R . .
B1 B 0.8773(4) 0.1399(4) 0.3233(3) 0.0377(13) Uani 1 1 d . . .
F1 F 1.0922(2) 0.1994(2) 0.32582(19) 0.0627(10) Uani 1 1 d . . .
F2 F 1.1776(3) 0.1205(3) 0.2629(2) 0.0787(12) Uani 1 1 d . . .
F3 F 1.0779(4) -0.0267(3) 0.1839(2) 0.0881(14) Uani 1 1 d . . .
F4 F 0.8847(4) -0.0907(3) 0.1692(3) 0.1008(16) Uani 1 1 d . . .
F5 F 0.7931(3) -0.0135(3) 0.2317(2) 0.0737(11) Uani 1 1 d . . .
F6 F 1.0221(3) 0.1248(3) 0.4439(2) 0.0752(11) Uani 1 1 d . . .
F7 F 1.1548(3) 0.2422(4) 0.5414(2) 0.1012(16) Uani 1 1 d . . .
F8 F 1.1578(4) 0.3994(4) 0.5372(3) 0.125(2) Uani 1 1 d . . .
F9 F 1.0238(5) 0.4369(3) 0.4344(3) 0.123(2) Uani 1 1 d . . .
F10 F 0.8940(3) 0.3225(2) 0.3371(2) 0.0771(12) Uani 1 1 d . . .
F11 F 0.9375(3) 0.2474(2) 0.2287(2) 0.0674(11) Uani 1 1 d . . .
F12 F 0.8275(3) 0.2923(3) 0.1205(2) 0.0893(15) Uani 1 1 d . . .
F13 F 0.6295(3) 0.2403(3) 0.0905(2) 0.0915(15) Uani 1 1 d . . .
F14 F 0.5458(3) 0.1400(3) 0.1718(2) 0.0867(14) Uani 1 1 d . . .
F15 F 0.6529(2) 0.0910(3) 0.27757(19) 0.0706(12) Uani 1 1 d . . .
C1 C 0.6660(6) 0.2682(4) 0.5055(4) 0.0658(18) Uani 1 1 d . . .
C2 C 0.7494(8) 0.3340(5) 0.5392(5) 0.093(3) Uani 1 1 d . . .
H2 H 0.7704 0.3445 0.5875 0.112 Uiso 1 1 calc R . .
C3 C 0.8005(8) 0.3835(5) 0.5013(7) 0.109(3) Uani 1 1 d . . .
H3 H 0.8562 0.4266 0.5243 0.131 Uiso 1 1 calc R . .
C4 C 0.7694(7) 0.3694(6) 0.4291(6) 0.092(3) Uani 1 1 d . . .
H4 H 0.8026 0.4046 0.4040 0.110 Uiso 1 1 calc R . .
C5 C 0.6926(7) 0.3061(5) 0.3954(5) 0.081(2) Uani 1 1 d . . .
H5 H 0.6737 0.2959 0.3471 0.097 Uiso 1 1 calc R . .
C6 C 0.6405(5) 0.2549(5) 0.4330(4) 0.0625(17) Uani 1 1 d . . .
H6 H 0.5872 0.2105 0.4089 0.075 Uiso 1 1 calc R . .
C7 C 0.6244(7) 0.2055(5) 0.5421(4) 0.080(2) Uani 1 1 d . . .
H7A H 0.5537 0.1826 0.5267 0.120 Uiso 1 1 calc R . .
H7B H 0.6522 0.2141 0.5923 0.120 Uiso 1 1 calc R . .
C8 C 0.7118(4) -0.0166(3) 0.4854(3) 0.0390(11) Uani 1 1 d . . .
C9 C 0.7350(4) -0.0058(3) 0.4220(3) 0.0399(12) Uani 1 1 d . . .
C10 C 0.7220(4) -0.0738(4) 0.3777(3) 0.0512(14) Uani 1 1 d . . .
H10 H 0.7393 -0.0671 0.3369 0.061 Uiso 1 1 calc R . .
C11 C 0.6839(5) -0.1525(4) 0.3917(4) 0.0645(17) Uani 1 1 d . . .
H11 H 0.6746 -0.1974 0.3604 0.077 Uiso 1 1 calc R . .
C12 C 0.6602(5) -0.1625(4) 0.4526(4) 0.0658(18) Uani 1 1 d . . .
H12 H 0.6352 -0.2147 0.4629 0.079 Uiso 1 1 calc R . .
C13 C 0.6731(5) -0.0964(4) 0.4980(3) 0.0554(16) Uani 1 1 d . . .
H13 H 0.6556 -0.1045 0.5387 0.067 Uiso 1 1 calc R . .
C14 C 0.7772(3) 0.0761(3) 0.4022(3) 0.0379(11) Uani 1 1 d . . .
C15 C 0.6675(4) 0.0289(4) 0.6095(3) 0.0442(13) Uani 1 1 d . . .
C16 C 0.5681(4) 0.0186(4) 0.5960(3) 0.0529(15) Uani 1 1 d . . .
H16 H 0.5346 0.0354 0.5563 0.063 Uiso 1 1 calc R . .
C17 C 0.5187(5) -0.0167(4) 0.6414(4) 0.0634(18) Uani 1 1 d . . .
H17 H 0.4524 -0.0227 0.6320 0.076 Uiso 1 1 calc R . .
C18 C 0.5661(5) -0.0432(5) 0.7002(4) 0.068(2) Uani 1 1 d . . .
H18 H 0.5320 -0.0677 0.7299 0.081 Uiso 1 1 calc R . .
C19 C 0.6639(5) -0.0328(6) 0.7142(4) 0.078(2) Uani 1 1 d . . .
H19 H 0.6969 -0.0490 0.7545 0.094 Uiso 1 1 calc R . .
C20 C 0.7147(5) 0.0020(5) 0.6689(4) 0.071(2) Uani 1 1 d . . .
H20 H 0.7808 0.0072 0.6785 0.085 Uiso 1 1 calc R . .
C21 C 0.8585(4) 0.1031(4) 0.5925(3) 0.0507(15) Uani 1 1 d . . .
C22 C 0.9186(5) 0.0572(5) 0.5874(4) 0.069(2) Uani 1 1 d . . .
H22 H 0.8915 0.0060 0.5610 0.083 Uiso 1 1 calc R . .
C23 C 1.0174(6) 0.0848(7) 0.6201(4) 0.088(3) Uani 1 1 d . . .
H23 H 1.0573 0.0537 0.6151 0.105 Uiso 1 1 calc R . .
C25 C 0.9999(8) 0.2059(7) 0.6682(6) 0.119(4) Uani 1 1 d . . .
H25 H 1.0276 0.2555 0.6972 0.143 Uiso 1 1 calc R . .
C24 C 1.0559(7) 0.1592(9) 0.6603(5) 0.106(4) Uani 1 1 d . . .
H24 H 1.1228 0.1782 0.6829 0.128 Uiso 1 1 calc R . .
C26 C 0.8983(6) 0.1786(6) 0.6321(5) 0.093(3) Uani 1 1 d . . .
H26 H 0.8593 0.2113 0.6351 0.112 Uiso 1 1 calc R . .
C27 C 0.9381(4) 0.0956(3) 0.2847(3) 0.0409(12) Uani 1 1 d . . .
C28 C 1.0355(4) 0.1262(4) 0.2889(3) 0.0449(13) Uani 1 1 d . . .
C29 C 1.0838(4) 0.0872(4) 0.2576(3) 0.0537(15) Uani 1 1 d . . .
C30 C 1.0330(5) 0.0128(5) 0.2168(3) 0.0618(18) Uani 1 1 d . . .
C31 C 0.9360(5) -0.0192(4) 0.2088(3) 0.0619(17) Uani 1 1 d . . .
C32 C 0.8912(4) 0.0220(4) 0.2430(3) 0.0488(14) Uani 1 1 d . . .
C33 C 0.9504(4) 0.2151(4) 0.3841(3) 0.0459(13) Uani 1 1 d . . .
C34 C 1.0194(4) 0.2016(4) 0.4408(3) 0.0522(15) Uani 1 1 d . . .
C35 C 1.0891(5) 0.2612(6) 0.4919(3) 0.068(2) Uani 1 1 d . . .
C36 C 1.0893(6) 0.3405(6) 0.4887(4) 0.080(2) Uani 1 1 d . . .
C37 C 1.0234(6) 0.3587(5) 0.4369(4) 0.073(2) Uani 1 1 d . . .
C38 C 0.9567(4) 0.2971(4) 0.3867(3) 0.0556(15) Uani 1 1 d . . .
C39 C 0.8014(4) 0.1670(4) 0.2592(3) 0.0433(12) Uani 1 1 d . . .
C40 C 0.8407(4) 0.2183(4) 0.2168(3) 0.0493(14) Uani 1 1 d . . .
C41 C 0.7843(5) 0.2433(4) 0.1610(3) 0.0585(17) Uani 1 1 d . . .
C42 C 0.6848(5) 0.2174(5) 0.1452(3) 0.0599(17) Uani 1 1 d . . .
C43 C 0.6425(5) 0.1663(5) 0.1864(3) 0.0616(17) Uani 1 1 d . . .
C44 C 0.7013(4) 0.1432(4) 0.2419(3) 0.0496(14) Uani 1 1 d . . .
Ni2 Ni 0.09724(5) 0.33881(5) 0.01440(4) 0.0508(3) Uani 1 1 d . . .
P2 P 0.15328(11) 0.42605(10) -0.04658(7) 0.0466(4) Uani 1 1 d . . .
O2 O 0.3722(3) 0.4456(2) 0.15699(19) 0.0449(9) Uani 1 1 d . . .
N2 N 0.2191(3) 0.3696(3) 0.0864(2) 0.0478(12) Uani 1 1 d . . .
H2A H 0.2276 0.3306 0.1096 0.057 Uiso 1 1 calc R . .
B2 B 0.4096(5) 0.3827(5) 0.1964(4) 0.0488(16) Uani 1 1 d . . .
F16 F 0.2559(3) 0.4403(3) 0.2401(2) 0.0757(12) Uani 1 1 d . . .
F17 F 0.1998(3) 0.4058(4) 0.3515(2) 0.0985(17) Uani 1 1 d . . .
F18 F 0.2722(3) 0.3068(3) 0.4364(2) 0.0900(15) Uani 1 1 d . . .
F19 F 0.4044(3) 0.2431(3) 0.4061(2) 0.0956(16) Uani 1 1 d . . .
F20 F 0.4646(3) 0.2782(3) 0.2950(2) 0.0798(13) Uani 1 1 d . . .
F21 F 0.4860(3) 0.5463(3) 0.27260(19) 0.0729(11) Uani 1 1 d . . .
F22 F 0.6720(4) 0.6381(3) 0.3239(2) 0.0996(16) Uani 1 1 d . . .
F23 F 0.8179(3) 0.5765(4) 0.3167(2) 0.112(2) Uani 1 1 d . . .
F24 F 0.7721(3) 0.4195(4) 0.2613(2) 0.0940(16) Uani 1 1 d . . .
F25 F 0.5895(3) 0.3288(3) 0.2075(2) 0.0698(11) Uani 1 1 d . . .
F26 F 0.2966(3) 0.2015(3) 0.1856(3) 0.0861(14) Uani 1 1 d . . .
F27 F 0.2771(5) 0.0865(3) 0.0873(4) 0.133(2) Uani 1 1 d . . .
F28 F 0.3597(5) 0.1236(4) -0.0170(3) 0.132(2) Uani 1 1 d . . .
F29 F 0.4693(4) 0.2784(3) -0.0171(2) 0.0953(15) Uani 1 1 d . . .
F30 F 0.4869(3) 0.3952(3) 0.08016(19) 0.0722(11) Uani 1 1 d . . .
C45 C -0.0123(5) 0.2318(5) -0.0074(4) 0.075(2) Uani 1 1 d . . .
C46 C 0.0117(5) 0.2490(5) 0.0662(4) 0.075(2) Uani 1 1 d . . .
H46 H -0.0019 0.2926 0.0859 0.089 Uiso 1 1 calc R . .
C47 C 0.0558(7) 0.2001(6) 0.1093(5) 0.087(3) Uani 1 1 d . . .
H47 H 0.0716 0.2116 0.1574 0.104 Uiso 1 1 calc R . .
C48 C 0.0748(8) 0.1377(6) 0.0813(6) 0.101(3) Uani 1 1 d . . .
H48 H 0.1034 0.1056 0.1104 0.121 Uiso 1 1 calc R . .
C49 C 0.0527(9) 0.1187(5) 0.0089(6) 0.110(4) Uani 1 1 d . . .
H49 H 0.0671 0.0747 -0.0091 0.132 Uiso 1 1 calc R . .
C50 C 0.0109(7) 0.1635(6) -0.0346(5) 0.095(3) Uani 1 1 d . . .
H50 H -0.0031 0.1505 -0.0823 0.114 Uiso 1 1 calc R . .
C51 C -0.0358(5) 0.2933(6) -0.0483(5) 0.091(3) Uani 1 1 d . . .
H51A H -0.0846 0.3153 -0.0388 0.136 Uiso 1 1 calc R . .
H51B H -0.0422 0.2840 -0.0974 0.136 Uiso 1 1 calc R . .
C52 C 0.2304(4) 0.5175(3) 0.0124(3) 0.0439(13) Uani 1 1 d . . .
C53 C 0.2879(4) 0.5143(3) 0.0805(3) 0.0409(12) Uani 1 1 d . . .
C54 C 0.3440(5) 0.5856(4) 0.1235(3) 0.0559(15) Uani 1 1 d . . .
H54 H 0.3812 0.5829 0.1680 0.067 Uiso 1 1 calc R . .
C55 C 0.3471(6) 0.6609(4) 0.1030(3) 0.0653(18) Uani 1 1 d . . .
H55 H 0.3860 0.7083 0.1330 0.078 Uiso 1 1 calc R . .
C56 C 0.2915(6) 0.6648(4) 0.0370(4) 0.070(2) Uani 1 1 d . . .
H56 H 0.2927 0.7152 0.0225 0.085 Uiso 1 1 calc R . .
C57 C 0.2348(5) 0.5950(4) -0.0071(3) 0.0584(16) Uani 1 1 d . . .
H57 H 0.1980 0.5990 -0.0513 0.070 Uiso 1 1 calc R . .
C58 C 0.2910(4) 0.4357(3) 0.1078(2) 0.0386(12) Uani 1 1 d . . .
C59 C 0.2329(4) 0.3930(4) -0.0868(3) 0.0506(14) Uani 1 1 d . . .
C60 C 0.3262(5) 0.4430(4) -0.0829(3) 0.0593(16) Uani 1 1 d . . .
H60 H 0.3490 0.4959 -0.0596 0.071 Uiso 1 1 calc R . .
C61 C 0.3856(6) 0.4138(5) -0.1140(4) 0.075(2) Uani 1 1 d . . .
H61 H 0.4477 0.4475 -0.1115 0.090 Uiso 1 1 calc R . .
C62 C 0.3538(6) 0.3376(5) -0.1476(4) 0.0703(19) Uani 1 1 d . . .
H62 H 0.3939 0.3191 -0.1682 0.084 Uiso 1 1 calc R . .
C63 C 0.2646(7) 0.2877(6) -0.1516(5) 0.092(3) Uani 1 1 d . . .
H63 H 0.2430 0.2353 -0.1757 0.110 Uiso 1 1 calc R . .
C64 C 0.2041(6) 0.3139(5) -0.1200(4) 0.077(2) Uani 1 1 d . . .
H64 H 0.1439 0.2780 -0.1211 0.092 Uiso 1 1 calc R . .
C65 C 0.0738(4) 0.4615(4) -0.1147(3) 0.0497(14) Uani 1 1 d . . .
C66 C 0.0900(5) 0.4723(5) -0.1791(3) 0.073(2) Uani 1 1 d . . .
H66 H 0.1395 0.4565 -0.1900 0.087 Uiso 1 1 calc R . .
C67 C 0.0326(5) 0.5063(6) -0.2265(4) 0.092(3) Uani 1 1 d . . .
H67 H 0.0450 0.5147 -0.2688 0.111 Uiso 1 1 calc R . .
C68 C -0.0424(5) 0.5280(6) -0.2125(4) 0.083(3) Uani 1 1 d . . .
H68 H -0.0810 0.5507 -0.2451 0.099 Uiso 1 1 calc R . .
C69 C -0.0599(6) 0.5158(5) -0.1497(4) 0.076(2) Uani 1 1 d . . .
H69 H -0.1101 0.5310 -0.1394 0.092 Uiso 1 1 calc R . .
C70 C -0.0036(5) 0.4811(5) -0.1019(3) 0.0642(18) Uani 1 1 d . . .
H70 H -0.0182 0.4708 -0.0605 0.077 Uiso 1 1 calc R . .
C71 C 0.3619(4) 0.3605(4) 0.2607(3) 0.0474(13) Uani 1 1 d . . .
C72 C 0.2961(4) 0.3896(4) 0.2787(3) 0.0541(15) Uani 1 1 d . . .
C73 C 0.2651(5) 0.3738(5) 0.3383(3) 0.0637(19) Uani 1 1 d . . .
C74 C 0.3010(4) 0.3234(5) 0.3794(3) 0.0621(18) Uani 1 1 d . . .
C75 C 0.3672(5) 0.2934(5) 0.3643(3) 0.0605(17) Uani 1 1 d . . .
C76 C 0.3976(4) 0.3103(4) 0.3072(4) 0.0568(16) Uani 1 1 d . . .
C77 C 0.5267(4) 0.4345(4) 0.2337(3) 0.0432(13) Uani 1 1 d . . .
C78 C 0.5545(4) 0.5128(4) 0.2661(3) 0.0549(15) Uani 1 1 d . . .
C79 C 0.6518(5) 0.5617(5) 0.2952(3) 0.069(2) Uani 1 1 d . . .
C80 C 0.7242(5) 0.5308(6) 0.2916(4) 0.078(3) Uani 1 1 d . . .
C81 C 0.7000(5) 0.4519(6) 0.2624(4) 0.066(2) Uani 1 1 d . . .
C82 C 0.6039(4) 0.4062(4) 0.2342(3) 0.0514(15) Uani 1 1 d . . .
C83 C 0.3938(4) 0.3066(4) 0.1392(3) 0.0501(14) Uani 1 1 d . . .
C84 C 0.3425(5) 0.2260(4) 0.1378(4) 0.0605(17) Uani 1 1 d . . .
C85 C 0.3290(7) 0.1628(5) 0.0854(5) 0.085(2) Uani 1 1 d . . .
C86 C 0.3700(7) 0.1828(6) 0.0330(5) 0.089(3) Uani 1 1 d . . .
C87 C 0.4249(6) 0.2615(5) 0.0329(4) 0.0692(19) Uani 1 1 d . . .
C88 C 0.4334(5) 0.3201(4) 0.0845(3) 0.0553(15) Uani 1 1 d . . .
C100 C 0.4086(11) 0.7780(12) 0.2852(6) 0.130(5) Uani 1 1 d . . .
H100 H 0.4741 0.8095 0.2976 0.156 Uiso 1 1 calc R . .
C101 C 0.3379(15) 0.8082(9) 0.2584(7) 0.134(5) Uani 1 1 d . . .
H101 H 0.3531 0.8624 0.2507 0.161 Uiso 1 1 calc R . .
C102 C 0.2445(14) 0.7625(14) 0.2418(6) 0.150(6) Uani 1 1 d . . .
H102 H 0.1979 0.7873 0.2219 0.180 Uiso 1 1 calc R . .
C103 C 0.213(2) 0.6890(14) 0.2504(12) 0.189(10) Uani 1 1 d . . .
H103 H 0.1462 0.6625 0.2393 0.227 Uiso 1 1 calc R . .
C104 C 0.272(3) 0.6531(13) 0.2737(12) 0.204(15) Uani 1 1 d . . .
H104 H 0.2480 0.5984 0.2783 0.245 Uiso 1 1 calc R . .
C105 C 0.379(2) 0.692(2) 0.2948(7) 0.199(11) Uani 1 1 d . . .
H105 H 0.4236 0.6642 0.3125 0.238 Uiso 1 1 calc R . .
C106 C 0.543(3) 0.4399(17) 0.5124(19) 0.30(3) Uani 1 1 d D . .
H106 H 0.5671 0.3957 0.5164 0.357 Uiso 1 1 calc R . .
C107 C 0.5626(16) 0.496(2) 0.4673(13) 0.200(12) Uani 1 1 d D . .
H107 H 0.6111 0.4986 0.4458 0.240 Uiso 1 1 calc R . .
C108 C 0.504(4) 0.5473(12) 0.4562(12) 0.27(2) Uani 1 1 d D . .
H108 H 0.5047 0.5747 0.4176 0.326 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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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
N1 Ni1 C7 167.7(3) . . ?
N1 Ni1 C1 126.1(2) . . ?
C7 Ni1 C1 41.9(3) . . ?
N1 Ni1 P1 91.75(13) . . ?
C7 Ni1 P1 100.4(2) . . ?
C1 Ni1 P1 136.8(2) . . ?
N1 Ni1 C6 96.6(2) . . ?
C7 Ni1 C6 71.4(3) . . ?
C1 Ni1 C6 38.1(3) . . ?
P1 Ni1 C6 170.69(17) . . ?
C21 P1 C15 106.1(3) . . ?
C21 P1 C8 103.7(3) . . ?
C15 P1 C8 105.0(3) . . ?
C21 P1 Ni1 109.0(2) . . ?
C15 P1 Ni1 124.1(2) . . ?
C8 P1 Ni1 107.10(17) . . ?
C14 O1 B1 128.6(4) . . ?
C14 N1 Ni1 133.7(3) . . ?
O1 B1 C33 109.1(4) . . ?
O1 B1 C27 102.8(4) . . ?
C33 B1 C27 112.3(4) . . ?
O1 B1 C39 112.7(4) . . ?
C33 B1 C39 114.5(5) . . ?
C27 B1 C39 104.8(4) . . ?
C6 C1 C2 116.4(7) . . ?
C6 C1 C7 119.7(8) . . ?
C2 C1 C7 121.9(8) . . ?
C6 C1 Ni1 77.8(4) . . ?
C2 C1 Ni1 113.6(6) . . ?
C7 C1 Ni1 66.6(4) . . ?
C3 C2 C1 120.6(9) . . ?
C2 C3 C4 120.4(9) . . ?
C5 C4 C3 120.7(8) . . ?
C4 C5 C6 119.6(9) . . ?
C1 C6 C5 122.2(8) . . ?
C1 C6 Ni1 64.0(4) . . ?
C5 C6 Ni1 122.0(5) . . ?
C1 C7 Ni1 71.5(4) . . ?
C13 C8 C9 117.8(5) . . ?
C13 C8 P1 121.3(4) . . ?
C9 C8 P1 120.9(4) . . ?
C10 C9 C8 118.5(5) . . ?
C10 C9 C14 118.2(5) . . ?
C8 C9 C14 123.2(5) . . ?
C9 C10 C11 122.4(6) . . ?
C12 C11 C10 118.9(7) . . ?
C13 C12 C11 120.3(6) . . ?
C12 C13 C8 122.1(5) . . ?
N1 C14 O1 125.6(4) . . ?
N1 C14 C9 122.6(4) . . ?
O1 C14 C9 111.7(5) . . ?
C20 C15 C16 118.2(5) . . ?
C20 C15 P1 122.5(4) . . ?
C16 C15 P1 119.3(4) . . ?
C17 C16 C15 120.4(6) . . ?
C18 C17 C16 121.1(6) . . ?
C19 C18 C17 119.1(6) . . ?
C18 C19 C20 120.7(6) . . ?
C15 C20 C19 120.6(6) . . ?
C22 C21 C26 119.2(7) . . ?
C22 C21 P1 123.3(6) . . ?
C26 C21 P1 117.5(6) . . ?
C23 C22 C21 121.9(9) . . ?
C24 C23 C22 118.4(10) . . ?
C24 C25 C26 119.4(10) . . ?
C25 C24 C23 122.0(9) . . ?
C21 C26 C25 118.9(10) . . ?
C32 C27 C28 113.7(5) . . ?
C32 C27 B1 120.3(5) . . ?
C28 C27 B1 126.0(5) . . ?
F1 C28 C29 113.8(5) . . ?
F1 C28 C27 121.7(5) . . ?
C29 C28 C27 124.5(6) . . ?
F2 C29 C28 121.6(6) . . ?
F2 C29 C30 119.1(6) . . ?
C28 C29 C30 119.2(6) . . ?
F3 C30 C31 120.2(7) . . ?
F3 C30 C29 120.9(6) . . ?
C31 C30 C29 118.9(6) . . ?
F4 C31 C30 120.3(6) . . ?
F4 C31 C32 120.3(6) . . ?
C30 C31 C32 119.4(6) . . ?
F5 C32 C27 119.7(5) . . ?
F5 C32 C31 116.0(6) . . ?
C27 C32 C31 124.2(6) . . ?
C38 C33 C34 111.4(6) . . ?
C38 C33 B1 127.7(5) . . ?
C34 C33 B1 120.8(5) . . ?
F6 C34 C35 117.1(6) . . ?
F6 C34 C33 117.3(6) . . ?
C35 C34 C33 125.5(7) . . ?
F7 C35 C36 121.4(7) . . ?
F7 C35 C34 120.6(8) . . ?
C36 C35 C34 118.0(7) . . ?
C37 C36 F8 120.8(9) . . ?
C37 C36 C35 120.4(7) . . ?
F8 C36 C35 118.8(8) . . ?
C36 C37 F9 120.0(8) . . ?
C36 C37 C38 119.2(8) . . ?
F9 C37 C38 120.8(8) . . ?
F10 C38 C37 114.1(6) . . ?
F10 C38 C33 120.5(6) . . ?
C37 C38 C33 125.5(7) . . ?
C44 C39 C40 114.7(5) . . ?
C44 C39 B1 127.2(5) . . ?
C40 C39 B1 118.2(5) . . ?
F11 C40 C41 116.0(5) . . ?
F11 C40 C39 120.9(5) . . ?
C41 C40 C39 123.1(5) . . ?
F12 C41 C42 119.6(5) . . ?
F12 C41 C40 120.1(6) . . ?
C42 C41 C40 120.3(5) . . ?
F13 C42 C41 120.7(6) . . ?
F13 C42 C43 120.8(6) . . ?
C41 C42 C43 118.5(6) . . ?
F14 C43 C44 121.0(6) . . ?
F14 C43 C42 119.5(6) . . ?
C44 C43 C42 119.5(6) . . ?
F15 C44 C39 120.9(5) . . ?
F15 C44 C43 115.0(5) . . ?
C39 C44 C43 124.0(5) . . ?
N2 Ni2 C51 169.6(3) . . ?
N2 Ni2 C45 128.2(3) . . ?
C51 Ni2 C45 42.4(3) . . ?
N2 Ni2 P2 92.33(14) . . ?
C51 Ni2 P2 98.1(2) . . ?
C45 Ni2 P2 134.3(2) . . ?
N2 Ni2 C46 97.7(2) . . ?
C51 Ni2 C46 71.9(3) . . ?
C45 Ni2 C46 39.0(3) . . ?
P2 Ni2 C46 169.2(2) . . ?
C59 P2 C52 105.6(3) . . ?
C59 P2 C65 105.7(3) . . ?
C52 P2 C65 104.4(3) . . ?
C59 P2 Ni2 110.7(2) . . ?
C52 P2 Ni2 107.24(17) . . ?
C65 P2 Ni2 121.99(19) . . ?
C58 O2 B2 129.5(5) . . ?
C58 N2 Ni2 134.2(4) . . ?
O2 B2 C83 107.2(5) . . ?
O2 B2 C71 111.8(5) . . ?
C83 B2 C71 116.3(5) . . ?
O2 B2 C77 101.8(5) . . ?
C83 B2 C77 112.8(5) . . ?
C71 B2 C77 106.0(5) . . ?
C46 C45 C51 117.8(9) . . ?
C46 C45 C50 117.2(8) . . ?
C51 C45 C50 123.3(8) . . ?
C46 C45 Ni2 77.6(4) . . ?
C51 C45 Ni2 66.1(4) . . ?
C50 C45 Ni2 114.5(6) . . ?
C47 C46 C45 120.1(9) . . ?
C47 C46 Ni2 120.6(5) . . ?
C45 C46 Ni2 63.5(4) . . ?
C48 C47 C46 120.0(9) . . ?
C47 C48 C49 121.8(10) . . ?
C50 C49 C48 120.7(10) . . ?
C49 C50 C45 120.2(9) . . ?
C45 C51 Ni2 71.5(4) . . ?
C57 C52 C53 117.0(5) . . ?
C57 C52 P2 121.1(4) . . ?
C53 C52 P2 121.8(4) . . ?
C54 C53 C52 119.4(5) . . ?
C54 C53 C58 117.9(5) . . ?
C52 C53 C58 122.7(5) . . ?
C53 C54 C55 122.3(6) . . ?
C54 C55 C56 118.8(6) . . ?
C57 C56 C55 120.5(6) . . ?
C56 C57 C52 122.0(6) . . ?
N2 C58 O2 126.3(5) . . ?
N2 C58 C53 122.4(5) . . ?
O2 C58 C53 111.1(5) . . ?
C64 C59 C60 117.5(6) . . ?
C64 C59 P2 120.1(5) . . ?
C60 C59 P2 122.4(5) . . ?
C59 C60 C61 120.0(7) . . ?
C62 C61 C60 120.6(7) . . ?
C61 C62 C63 120.8(7) . . ?
C62 C63 C64 120.4(8) . . ?
C59 C64 C63 120.7(7) . . ?
C70 C65 C66 118.5(6) . . ?
C70 C65 P2 119.0(5) . . ?
C66 C65 P2 122.4(5) . . ?
C67 C66 C65 119.8(7) . . ?
C68 C67 C66 121.3(7) . . ?
C67 C68 C69 119.0(7) . . ?
C68 C69 C70 120.5(7) . . ?
C65 C70 C69 120.8(6) . . ?
C72 C71 C76 113.3(5) . . ?
C72 C71 B2 127.8(5) . . ?
C76 C71 B2 118.7(5) . . ?
C71 C72 F16 120.7(5) . . ?
C71 C72 C73 124.8(6) . . ?
F16 C72 C73 114.5(6) . . ?
F17 C73 C74 121.6(6) . . ?
F17 C73 C72 120.0(6) . . ?
C74 C73 C72 118.3(6) . . ?
C75 C74 F18 121.0(6) . . ?
C75 C74 C73 119.4(6) . . ?
F18 C74 C73 119.6(6) . . ?
C74 C75 C76 121.6(6) . . ?
C74 C75 F19 119.6(6) . . ?
C76 C75 F19 118.8(6) . . ?
F20 C76 C75 118.6(6) . . ?
F20 C76 C71 118.8(5) . . ?
C75 C76 C71 122.6(6) . . ?
C82 C77 C78 113.6(5) . . ?
C82 C77 B2 125.3(6) . . ?
C78 C77 B2 121.1(5) . . ?
F21 C78 C77 119.7(5) . . ?
F21 C78 C79 116.1(7) . . ?
C77 C78 C79 124.2(7) . . ?
F22 C79 C80 120.9(7) . . ?
F22 C79 C78 120.2(7) . . ?
C80 C79 C78 118.9(8) . . ?
F23 C80 C79 120.6(9) . . ?
F23 C80 C81 120.6(8) . . ?
C79 C80 C81 118.8(7) . . ?
F24 C81 C80 119.2(7) . . ?
F24 C81 C82 120.3(8) . . ?
C80 C81 C82 120.5(7) . . ?
F25 C82 C81 114.8(6) . . ?
F25 C82 C77 121.4(5) . . ?
C81 C82 C77 123.8(7) . . ?
C84 C83 C88 113.5(6) . . ?
C84 C83 B2 126.8(5) . . ?
C88 C83 B2 119.7(5) . . ?
F26 C84 C83 122.0(6) . . ?
F26 C84 C85 113.9(6) . . ?
C83 C84 C85 124.1(6) . . ?
F27 C85 C86 121.8(8) . . ?
F27 C85 C84 120.3(7) . . ?
C86 C85 C84 117.9(7) . . ?
F28 C86 C85 119.1(9) . . ?
F28 C86 C87 120.1(8) . . ?
C85 C86 C87 120.7(8) . . ?
F29 C87 C88 122.2(7) . . ?
F29 C87 C86 119.3(7) . . ?
C88 C87 C86 118.4(7) . . ?
F30 C88 C87 114.7(6) . . ?
F30 C88 C83 119.9(6) . . ?
C87 C88 C83 125.4(6) . . ?
C101 C100 C105 116.4(16) . . ?
C100 C101 C102 121.0(17) . . ?
C103 C102 C101 127(2) . . ?
C104 C103 C102 119(3) . . ?
C103 C104 C105 124(3) . . ?
C100 C105 C104 113.6(17) . . ?
C108 C106 C107 114(2) 2_666 . ?
C106 C107 C108 115.4(18) . . ?
C106 C108 C107 129(2) 2_666 . ?
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 N1 1.897(4) . ?
Ni1 C7 1.967(6) . ?
Ni1 C1 2.032(7) . ?
Ni1 P1 2.1187(16) . ?
Ni1 C6 2.210(7) . ?
P1 C21 1.811(6) . ?
P1 C15 1.812(5) . ?
P1 C8 1.821(6) . ?
O1 C14 1.309(6) . ?
O1 B1 1.519(6) . ?
N1 C14 1.286(7) . ?
B1 C33 1.641(9) . ?
B1 C27 1.655(8) . ?
B1 C39 1.656(8) . ?
F1 C28 1.352(7) . ?
F2 C29 1.326(7) . ?
F3 C30 1.345(7) . ?
F4 C31 1.337(8) . ?
F5 C32 1.367(6) . ?
F6 C34 1.343(8) . ?
F7 C35 1.323(8) . ?
F8 C36 1.345(9) . ?
F9 C37 1.353(9) . ?
F10 C38 1.356(8) . ?
F11 C40 1.335(6) . ?
F12 C41 1.356(7) . ?
F13 C42 1.338(7) . ?
F14 C43 1.327(7) . ?
F15 C44 1.352(6) . ?
C1 C6 1.397(10) . ?
C1 C2 1.403(12) . ?
C1 C7 1.431(10) . ?
C2 C3 1.381(13) . ?
C3 C4 1.390(14) . ?
C4 C5 1.328(13) . ?
C5 C6 1.398(10) . ?
C8 C13 1.401(8) . ?
C8 C9 1.420(7) . ?
C9 C10 1.375(8) . ?
C9 C14 1.498(7) . ?
C10 C11 1.392(9) . ?
C11 C12 1.371(9) . ?
C12 C13 1.364(10) . ?
C15 C20 1.390(8) . ?
C15 C16 1.391(8) . ?
C16 C17 1.384(8) . ?
C17 C18 1.378(9) . ?
C18 C19 1.366(9) . ?
C19 C20 1.393(8) . ?
C21 C22 1.375(10) . ?
C21 C26 1.377(11) . ?
C22 C23 1.371(10) . ?
C23 C24 1.365(15) . ?
C25 C24 1.349(16) . ?
C25 C26 1.419(13) . ?
C27 C32 1.373(8) . ?
C27 C28 1.375(7) . ?
C28 C29 1.363(8) . ?
C29 C30 1.382(10) . ?
C30 C31 1.355(10) . ?
C31 C32 1.379(9) . ?
C33 C38 1.391(9) . ?
C33 C34 1.397(8) . ?
C34 C35 1.383(10) . ?
C35 C36 1.375(12) . ?
C36 C37 1.345(12) . ?
C37 C38 1.378(10) . ?
C39 C44 1.371(8) . ?
C39 C40 1.383(7) . ?
C40 C41 1.381(8) . ?
C41 C42 1.364(9) . ?
C42 C43 1.382(9) . ?
C43 C44 1.376(9) . ?
Ni2 N2 1.908(5) . ?
Ni2 C51 1.953(7) . ?
Ni2 C45 2.025(7) . ?
Ni2 P2 2.1230(16) . ?
Ni2 C46 2.211(6) . ?
P2 C59 1.805(7) . ?
P2 C52 1.810(6) . ?
P2 C65 1.812(6) . ?
O2 C58 1.303(6) . ?
O2 B2 1.522(7) . ?
N2 C58 1.283(7) . ?
B2 C83 1.627(10) . ?
B2 C71 1.650(8) . ?
B2 C77 1.661(9) . ?
F16 C72 1.359(7) . ?
F17 C73 1.328(8) . ?
F18 C74 1.348(7) . ?
F19 C75 1.367(7) . ?
F20 C76 1.342(7) . ?
F21 C78 1.341(7) . ?
F22 C79 1.331(9) . ?
F23 C80 1.336(8) . ?
F24 C81 1.352(9) . ?
F25 C82 1.353(8) . ?
F26 C84 1.344(7) . ?
F27 C85 1.335(9) . ?
F28 C86 1.345(10) . ?
F29 C87 1.350(8) . ?
F30 C88 1.337(7) . ?
C45 C46 1.424(11) . ?
C45 C51 1.441(11) . ?
C45 C50 1.444(13) . ?
C46 C47 1.408(12) . ?
C47 C48 1.329(13) . ?
C48 C49 1.406(14) . ?
C49 C50 1.342(14) . ?
C52 C57 1.403(8) . ?
C52 C53 1.423(7) . ?
C53 C54 1.373(8) . ?
C53 C58 1.499(7) . ?
C54 C55 1.378(9) . ?
C55 C56 1.380(9) . ?
C56 C57 1.367(9) . ?
C59 C64 1.386(10) . ?
C59 C60 1.395(8) . ?
C60 C61 1.400(10) . ?
C61 C62 1.342(11) . ?
C62 C63 1.343(11) . ?
C63 C64 1.394(11) . ?
C65 C70 1.376(9) . ?
C65 C66 1.396(8) . ?
C66 C67 1.376(10) . ?
C67 C68 1.368(12) . ?
C68 C69 1.375(10) . ?
C69 C70 1.379(10) . ?
C71 C72 1.345(9) . ?
C71 C76 1.411(8) . ?
C72 C73 1.411(8) . ?
C73 C74 1.352(10) . ?
C74 C75 1.333(10) . ?
C75 C76 1.364(9) . ?
C77 C82 1.371(8) . ?
C77 C78 1.372(9) . ?
C78 C79 1.400(9) . ?
C79 C80 1.352(12) . ?
C80 C81 1.365(12) . ?
C81 C82 1.370(9) . ?
C83 C84 1.380(9) . ?
C83 C88 1.386(8) . ?
C84 C85 1.413(11) . ?
C85 C86 1.369(12) . ?
C86 C87 1.375(12) . ?
C87 C88 1.370(10) . ?
C100 C101 1.309(19) . ?
C100 C105 1.47(3) . ?
C101 C102 1.333(19) . ?
C102 C103 1.26(2) . ?
C103 C104 1.22(3) . ?
C104 C105 1.48(3) . ?
C106 C108 1.13(4) 2_666 ?
C106 C107 1.381(18) . ?
C107 C108 1.402(18) . ?
C108 C106 1.13(4) 2_666 ?
