#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:34:11 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179067 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/29/4302976.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_4302976
loop_
_publ_author_name
'Yun Xiong'
'Shenglai Yao'
'Eckhard Bill'
'Matthias Driess'
_publ_contact_author_address
;Technische Universität Berlin,
Institute of Chemistry
Strasse des 17. Juni 136, D-10623 Berlin, Germany
;
_publ_contact_author_email       matthias.driess@tu-berlin.de
_publ_contact_author_fax         +49(0)30-314-29732
_publ_contact_author_name        'Matthias Driess'
_publ_contact_author_phone       +49(0)30-314-29731
_publ_section_title
;
Side-on Coordination of a P-P Bond in Heterobinuclear Tetraphosphorus
Complexes with a [Si(μ,η2:2-P4)Ni] Core and Nickel(I) Centers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7522
_journal_page_last               7524
_journal_paper_doi               10.1021/ic901088c
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C57 H73 N4 Ni P4 Si'
_chemical_formula_weight         1024.87
_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
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_cell_angle_alpha                103.376(2)
_cell_angle_beta                 91.552(3)
_cell_angle_gamma                104.134(3)
_cell_formula_units_Z            4
_cell_length_a                   12.6663(5)
_cell_length_b                   21.3605(5)
_cell_length_c                   22.2147(7)
_cell_measurement_reflns_used    12405
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.4954
_cell_measurement_theta_min      2.9521
_cell_volume                     5648.0(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S Sapphire'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.1234
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44446
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1248
_refine_ls_number_reflns         19717
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                12004
_reflns_number_total             19717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901088c_si_001_1.cif
_cod_data_source_block           3b
_cod_database_code               4302976
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 0.40154(4) 0.39884(2) 0.25346(2) 0.01887(13) Uani 1 1 d . . .
Ni2 Ni 0.99967(4) 0.61738(2) 0.24367(3) 0.02210(14) Uani 1 1 d . . .
P1 P 0.38689(10) 0.26571(5) 0.13808(6) 0.0301(3) Uani 1 1 d . . .
P2 P 0.40568(9) 0.24061(5) 0.27018(5) 0.0241(3) Uani 1 1 d . . .
P3 P 0.49465(9) 0.32086(5) 0.22598(6) 0.0248(3) Uani 1 1 d . . .
P4 P 0.30320(9) 0.29216(5) 0.22504(6) 0.0242(3) Uani 1 1 d . . .
P5 P 1.15006(9) 0.72812(5) 0.36389(6) 0.0261(3) Uani 1 1 d . . .
P6 P 1.09601(9) 0.78727(5) 0.25490(6) 0.0265(3) Uani 1 1 d . . .
P7 P 1.15728(9) 0.69786(5) 0.26052(6) 0.0239(3) Uani 1 1 d . . .
P8 P 0.99642(9) 0.71585(5) 0.30494(6) 0.0261(3) Uani 1 1 d . . .
Si1 Si 0.39029(9) 0.17570(5) 0.17396(6) 0.0207(3) Uani 1 1 d . . .
Si2 Si 1.18845(9) 0.83163(5) 0.34926(5) 0.0183(3) Uani 1 1 d . . .
N1 N 1.3247(3) 0.87258(14) 0.35238(16) 0.0192(8) Uani 1 1 d . . .
N2 N 1.1352(2) 0.88755(15) 0.40107(16) 0.0203(8) Uani 1 1 d . . .
N3 N 0.9657(3) 0.58005(16) 0.15635(16) 0.0246(8) Uani 1 1 d . . .
N4 N 0.9138(3) 0.54254(15) 0.26779(15) 0.0181(7) Uani 1 1 d . . .
N5 N 0.4966(3) 0.13904(15) 0.15503(16) 0.0226(8) Uani 1 1 d . . .
N6 N 0.2745(3) 0.10979(15) 0.15438(17) 0.0279(9) Uani 1 1 d . . .
N7 N 0.3809(2) 0.47507(14) 0.23021(15) 0.0167(7) Uani 1 1 d . . .
N8 N 0.4161(3) 0.43837(15) 0.34120(15) 0.0198(8) Uani 1 1 d . . .
C1 C 0.5689(4) 0.0472(2) 0.1027(3) 0.0453(14) Uani 1 1 d . . .
H1A H 0.5571 0.0024 0.0796 0.054 Uiso 1 1 calc R . .
H1B H 0.6413 0.0743 0.1147 0.054 Uiso 1 1 calc R . .
C2 C 0.4819(4) 0.0728(2) 0.1186(2) 0.0289(11) Uani 1 1 d . . .
C3 C 0.3734(4) 0.0330(2) 0.1011(2) 0.0310(11) Uani 1 1 d . . .
H3 H 0.3667 -0.0095 0.0739 0.037 Uiso 1 1 calc R . .
C4 C 0.2770(4) 0.0471(2) 0.1177(2) 0.0325(11) Uani 1 1 d . . .
C5 C 0.1728(4) -0.0032(2) 0.0961(3) 0.0528(15) Uani 1 1 d . . .
H5A H 0.1339 0.0095 0.0640 0.079 Uiso 1 1 calc R . .
H5B H 0.1280 -0.0060 0.1312 0.079 Uiso 1 1 calc R . .
H5C H 0.1871 -0.0466 0.0788 0.079 Uiso 1 1 calc R . .
C6 C 0.6077(3) 0.17776(18) 0.1769(2) 0.0256(10) Uani 1 1 d . . .
C7 C 0.6519(4) 0.1781(2) 0.2354(2) 0.0321(11) Uani 1 1 d . . .
C8 C 0.7565(4) 0.2179(2) 0.2567(3) 0.0414(13) Uani 1 1 d . . .
H8 H 0.7859 0.2196 0.2970 0.050 Uiso 1 1 calc R . .
C9 C 0.8185(4) 0.2548(2) 0.2210(3) 0.0480(15) Uani 1 1 d . . .
H9 H 0.8900 0.2816 0.2363 0.058 Uiso 1 1 calc R . .
C10 C 0.7752(4) 0.2521(2) 0.1629(3) 0.0382(13) Uani 1 1 d . . .
H10 H 0.8190 0.2765 0.1378 0.046 Uiso 1 1 calc R . .
C11 C 0.6700(4) 0.2150(2) 0.1393(2) 0.0323(12) Uani 1 1 d . . .
C12 C 0.6293(4) 0.2133(2) 0.0744(2) 0.0452(14) Uani 1 1 d . . .
H12 H 0.5497 0.1899 0.0676 0.054 Uiso 1 1 calc R . .
C13 C 0.6438(5) 0.2846(3) 0.0651(3) 0.0664(18) Uani 1 1 d . . .
H13A H 0.6130 0.3110 0.0988 0.100 Uiso 1 1 calc R . .
H13B H 0.6058 0.2821 0.0252 0.100 Uiso 1 1 calc R . .
H13C H 0.7218 0.3057 0.0652 0.100 Uiso 1 1 calc R . .
C14 C 0.6895(6) 0.1753(3) 0.0256(3) 0.083(2) Uani 1 1 d . . .
H14A H 0.7670 0.1991 0.0300 0.124 Uiso 1 1 calc R . .
H14B H 0.6576 0.1721 -0.0161 0.124 Uiso 1 1 calc R . .
H14C H 0.6822 0.1304 0.0315 0.124 Uiso 1 1 calc R . .
C15 C 0.5946(4) 0.1323(2) 0.2749(2) 0.0391(13) Uani 1 1 d . . .
H15 H 0.5182 0.1107 0.2559 0.047 Uiso 1 1 calc R . .
C16 C 0.5897(4) 0.1691(3) 0.3422(2) 0.0571(16) Uani 1 1 d . . .
H16A H 0.5514 0.1375 0.3650 0.086 Uiso 1 1 calc R . .
H16B H 0.5506 0.2035 0.3428 0.086 Uiso 1 1 calc R . .
H16C H 0.6642 0.1899 0.3619 0.086 Uiso 1 1 calc R . .
C17 C 0.6544(4) 0.0775(2) 0.2737(3) 0.0486(14) Uani 1 1 d . . .
H17A H 0.7305 0.0979 0.2907 0.073 Uiso 1 1 calc R . .
H17B H 0.6526 0.0518 0.2308 0.073 Uiso 1 1 calc R . .
H17C H 0.6182 0.0478 0.2989 0.073 Uiso 1 1 calc R . .
C18 C 0.1767(3) 0.11824(19) 0.1843(2) 0.0292(11) Uani 1 1 d . . .
C19 C 0.1637(4) 0.1049(2) 0.2436(3) 0.0375(13) Uani 1 1 d . . .
C20 C 0.0728(4) 0.1163(2) 0.2732(3) 0.0515(15) Uani 1 1 d . . .
H20 H 0.0622 0.1071 0.3127 0.062 Uiso 1 1 calc R . .
C21 C -0.0025(4) 0.1406(3) 0.2460(4) 0.0652(19) Uani 1 1 d . . .
H21 H -0.0634 0.1492 0.2674 0.078 Uiso 1 1 calc R . .
C22 C 0.0101(4) 0.1523(2) 0.1882(3) 0.0541(16) Uani 1 1 d . . .
H22 H -0.0431 0.1686 0.1701 0.065 Uiso 1 1 calc R . .
C23 C 0.0975(4) 0.1414(2) 0.1554(3) 0.0404(13) Uani 1 1 d . . .
C24 C 0.1027(4) 0.1528(2) 0.0905(3) 0.0472(14) Uani 1 1 d . . .
H24 H 0.1737 0.1464 0.0752 0.057 Uiso 1 1 calc R . .
C25 C 0.0954(5) 0.2235(2) 0.0879(3) 0.0613(17) Uani 1 1 d . . .
H25A H 0.0223 0.2285 0.0972 0.092 Uiso 1 1 calc R . .
H25B H 0.1094 0.2299 0.0463 0.092 Uiso 1 1 calc R . .
H25C H 0.1501 0.2568 0.1187 0.092 Uiso 1 1 calc R . .
C26 C 0.0093(5) 0.1026(3) 0.0454(3) 0.081(2) Uani 1 1 d . . .
H26A H 0.0144 0.0572 0.0438 0.122 Uiso 1 1 calc R . .
H26B H 0.0152 0.1108 0.0039 0.122 Uiso 1 1 calc R . .
H26C H -0.0612 0.1079 0.0599 0.122 Uiso 1 1 calc R . .
C27 C 0.2414(4) 0.0752(2) 0.2740(2) 0.0389(13) Uani 1 1 d . . .
H27 H 0.3098 0.0806 0.2521 0.047 Uiso 1 1 calc R . .
C28 C 0.2728(5) 0.1090(2) 0.3432(3) 0.0574(16) Uani 1 1 d . . .
H28A H 0.2967 0.1573 0.3487 0.086 Uiso 1 1 calc R . .
H28B H 0.3325 0.0932 0.3582 0.086 Uiso 1 1 calc R . .
H28C H 0.2094 0.0980 0.3667 0.086 Uiso 1 1 calc R . .
C29 C 0.1924(5) 0.0001(2) 0.2672(3) 0.0605(17) Uani 1 1 d . . .
H29A H 0.1235 -0.0066 0.2868 0.091 Uiso 1 1 calc R . .
H29B H 0.2438 -0.0178 0.2875 0.091 Uiso 1 1 calc R . .
H29C H 0.1787 -0.0229 0.2231 0.091 Uiso 1 1 calc R . .
C30 C 0.3705(4) 0.59057(18) 0.2416(2) 0.0287(11) Uani 1 1 d . . .
H30A H 0.4085 0.5918 0.2039 0.043 Uiso 1 1 calc R . .
H30B H 0.3983 0.6331 0.2725 0.043 Uiso 1 1 calc R . .
H30C H 0.2920 0.5831 0.2316 0.043 Uiso 1 1 calc R . .
C31 C 0.3903(3) 0.53479(18) 0.26766(19) 0.0173(9) Uani 1 1 d . . .
C32 C 0.4166(3) 0.54803(19) 0.33163(19) 0.0218(10) Uani 1 1 d . . .
H32 H 0.4323 0.5934 0.3540 0.026 Uiso 1 1 calc R . .
C33 C 0.4222(3) 0.50154(19) 0.36649(19) 0.0206(9) Uani 1 1 d . . .
C34 C 0.4364(4) 0.5268(2) 0.43622(19) 0.0297(11) Uani 1 1 d . . .
H34A H 0.3776 0.5001 0.4545 0.045 Uiso 1 1 calc R . .
H34B H 0.4336 0.5735 0.4475 0.045 Uiso 1 1 calc R . .
H34C H 0.5071 0.5233 0.4520 0.045 Uiso 1 1 calc R . .
C35 C 0.3331(3) 0.45859(18) 0.16707(19) 0.0204(9) Uani 1 1 d . . .
C36 C 0.4002(3) 0.4516(2) 0.1188(2) 0.0251(10) Uani 1 1 d . . .
C37 C 0.3519(4) 0.4302(2) 0.0585(2) 0.0393(12) Uani 1 1 d . . .
H37 H 0.3967 0.4254 0.0250 0.047 Uiso 1 1 calc R . .
C38 C 0.2395(4) 0.4157(2) 0.0457(2) 0.0420(13) Uani 1 1 d . . .
H38 H 0.2077 0.4004 0.0040 0.050 Uiso 1 1 calc R . .
C39 C 0.1745(4) 0.4236(2) 0.0942(2) 0.0357(12) Uani 1 1 d . . .
H39 H 0.0977 0.4144 0.0854 0.043 Uiso 1 1 calc R . .
C40 C 0.2191(3) 0.44485(19) 0.1557(2) 0.0259(10) Uani 1 1 d . . .
C41 C 0.1444(3) 0.4512(2) 0.2067(2) 0.0311(11) Uani 1 1 d . . .
H41A H 0.1017 0.4829 0.2010 0.037 Uiso 1 1 calc R . .
H41B H 0.1892 0.4703 0.2470 0.037 Uiso 1 1 calc R . .
C42 C 0.0650(4) 0.3852(2) 0.2092(2) 0.0399(13) Uani 1 1 d . . .
H42A H 0.0191 0.3663 0.1698 0.060 Uiso 1 1 calc R . .
H42B H 0.0187 0.3930 0.2433 0.060 Uiso 1 1 calc R . .
H42C H 0.1065 0.3539 0.2160 0.060 Uiso 1 1 calc R . .
C43 C 0.5231(4) 0.4671(2) 0.1331(2) 0.0378(12) Uani 1 1 d . . .
H43A H 0.5489 0.5138 0.1576 0.045 Uiso 1 1 calc R . .
H43B H 0.5378 0.4384 0.1598 0.045 Uiso 1 1 calc R . .
C44 C 0.5901(5) 0.4582(3) 0.0786(3) 0.0724(19) Uani 1 1 d . . .
H44A H 0.5697 0.4114 0.0554 0.109 Uiso 1 1 calc R . .
H44B H 0.6678 0.4713 0.0934 0.109 Uiso 1 1 calc R . .
H44C H 0.5767 0.4862 0.0515 0.109 Uiso 1 1 calc R . .
C45 C 0.4084(3) 0.39151(18) 0.37937(17) 0.0183(9) Uani 1 1 d . . .
C46 C 0.5046(3) 0.37841(18) 0.40088(18) 0.0217(10) Uani 1 1 d . . .
C47 C 0.4936(4) 0.32902(19) 0.43349(19) 0.0268(10) Uani 1 1 d . . .
H47 H 0.5569 0.3187 0.4482 0.032 Uiso 1 1 calc R . .
C48 C 0.3912(4) 0.2949(2) 0.4446(2) 0.0303(11) Uani 1 1 d . . .
H48 H 0.3850 0.2613 0.4667 0.036 Uiso 1 1 calc R . .
C49 C 0.2990(4) 0.3088(2) 0.4242(2) 0.0292(11) Uani 1 1 d . . .
H49 H 0.2296 0.2850 0.4327 0.035 Uiso 1 1 calc R . .
C50 C 0.3053(3) 0.35762(19) 0.39112(19) 0.0241(10) Uani 1 1 d . . .
C51 C 0.2041(3) 0.3750(2) 0.3688(2) 0.0294(11) Uani 1 1 d . . .
H51A H 0.1982 0.4170 0.3971 0.035 Uiso 1 1 calc R . .
H51B H 0.2146 0.3836 0.3271 0.035 Uiso 1 1 calc R . .
C52 C 0.0968(4) 0.3231(2) 0.3647(3) 0.0502(14) Uani 1 1 d . . .
H52A H 0.0991 0.2821 0.3345 0.075 Uiso 1 1 calc R . .
H52B H 0.0368 0.3398 0.3514 0.075 Uiso 1 1 calc R . .
H52C H 0.0851 0.3139 0.4055 0.075 Uiso 1 1 calc R . .
C53 C 0.6145(3) 0.4164(2) 0.3879(2) 0.0333(11) Uani 1 1 d . . .
H53A H 0.6252 0.4639 0.4094 0.040 Uiso 1 1 calc R . .
H53B H 0.6130 0.4136 0.3427 0.040 Uiso 1 1 calc R . .
C54 C 0.7123(4) 0.3945(3) 0.4064(2) 0.0484(14) Uani 1 1 d . . .
H54A H 0.7150 0.3964 0.4509 0.073 Uiso 1 1 calc R . .
H54B H 0.7791 0.4241 0.3975 0.073 Uiso 1 1 calc R . .
H54C H 0.7065 0.3488 0.3828 0.073 Uiso 1 1 calc R . .
C55 C 1.4814(4) 0.9687(2) 0.3864(2) 0.0377(12) Uani 1 1 d . . .
H55A H 1.5265 0.9451 0.3622 0.045 Uiso 1 1 calc R . .
H55B H 1.5115 1.0131 0.4101 0.045 Uiso 1 1 calc R . .
C56 C 1.3730(3) 0.93881(18) 0.38714(19) 0.0208(10) Uani 1 1 d . . .
C57 C 1.3039(3) 0.97446(18) 0.4226(2) 0.0247(10) Uani 1 1 d . . .
H57 H 1.3383 1.0192 0.4439 0.030 Uiso 1 1 calc R . .
C58 C 1.1960(3) 0.95316(19) 0.4300(2) 0.0237(10) Uani 1 1 d . . .
C59 C 1.1395(4) 0.9989(2) 0.4674(2) 0.0392(12) Uani 1 1 d . . .
H59A H 1.1934 1.0391 0.4907 0.059 Uiso 1 1 calc R . .
H59B H 1.0971 0.9770 0.4965 0.059 Uiso 1 1 calc R . .
H59C H 1.0903 1.0111 0.4400 0.059 Uiso 1 1 calc R . .
C60 C 1.3988(3) 0.83572(18) 0.3221(2) 0.0208(10) Uani 1 1 d . . .
C61 C 1.4521(3) 0.80382(18) 0.3562(2) 0.0228(10) Uani 1 1 d . . .
C62 C 1.5259(3) 0.7707(2) 0.3271(2) 0.0333(12) Uani 1 1 d . . .
H62 H 1.5644 0.7495 0.3499 0.040 Uiso 1 1 calc R . .
C63 C 1.5439(4) 0.7681(2) 0.2661(2) 0.0400(13) Uani 1 1 d . . .
H63 H 1.5942 0.7450 0.2469 0.048 Uiso 1 1 calc R . .
C64 C 1.4889(4) 0.7990(2) 0.2329(2) 0.0346(12) Uani 1 1 d . . .
H64 H 1.5021 0.7969 0.1906 0.042 Uiso 1 1 calc R . .
C65 C 1.4146(3) 0.83341(19) 0.2592(2) 0.0250(10) Uani 1 1 d . . .
C66 C 1.3584(4) 0.8683(2) 0.2208(2) 0.0316(11) Uani 1 1 d . . .
H66 H 1.2958 0.8798 0.2434 0.038 Uiso 1 1 calc R . .
C67 C 1.4362(5) 0.9334(3) 0.2154(3) 0.0659(18) Uani 1 1 d . . .
H67A H 1.4585 0.9631 0.2569 0.099 Uiso 1 1 calc R . .
H67B H 1.3991 0.9548 0.1899 0.099 Uiso 1 1 calc R . .
H67C H 1.5009 0.9240 0.1959 0.099 Uiso 1 1 calc R . .
C68 C 1.3122(4) 0.8246(3) 0.1569(2) 0.0525(15) Uani 1 1 d . . .
H68A H 1.3723 0.8189 0.1311 0.079 Uiso 1 1 calc R . .
H68B H 1.2645 0.8456 0.1375 0.079 Uiso 1 1 calc R . .
H68C H 1.2700 0.7809 0.1610 0.079 Uiso 1 1 calc R . .
C69 C 1.4356(4) 0.8053(2) 0.4240(2) 0.0302(11) Uani 1 1 d . . .
H69 H 1.3711 0.8237 0.4345 0.036 Uiso 1 1 calc R . .
C70 C 1.5338(4) 0.8509(2) 0.4679(2) 0.0476(14) Uani 1 1 d . . .
H70A H 1.5989 0.8348 0.4582 0.071 Uiso 1 1 calc R . .
H70B H 1.5190 0.8509 0.5109 0.071 Uiso 1 1 calc R . .
H70C H 1.5462 0.8964 0.4625 0.071 Uiso 1 1 calc R . .
C71 C 1.4103(4) 0.7359(2) 0.4364(3) 0.0479(14) Uani 1 1 d . . .
H71A H 1.3499 0.7061 0.4070 0.072 Uiso 1 1 calc R . .
H71B H 1.3897 0.7385 0.4789 0.072 Uiso 1 1 calc R . .
H71C H 1.4752 0.7185 0.4312 0.072 Uiso 1 1 calc R . .
C72 C 1.0302(3) 0.86190(19) 0.4236(2) 0.0242(10) Uani 1 1 d . . .
C73 C 1.0306(4) 0.8345(2) 0.4758(2) 0.0334(11) Uani 1 1 d . . .
C74 C 0.9298(4) 0.8098(3) 0.4964(3) 0.0522(15) Uani 1 1 d . . .
H74 H 0.9272 0.7920 0.5319 0.063 Uiso 1 1 calc R . .
C75 C 0.8341(4) 0.8103(3) 0.4666(3) 0.0611(18) Uani 1 1 d . . .
H75 H 0.7663 0.7926 0.4814 0.073 Uiso 1 1 calc R . .
C76 C 0.8352(4) 0.8362(2) 0.4155(3) 0.0430(13) Uani 1 1 d . . .
H76 H 0.7679 0.8359 0.3953 0.052 Uiso 1 1 calc R . .
C77 C 0.9333(3) 0.8629(2) 0.3926(2) 0.0267(10) Uani 1 1 d . . .
C78 C 0.9304(4) 0.8920(2) 0.3363(2) 0.0312(11) Uani 1 1 d . . .
H78 H 1.0056 0.9009 0.3220 0.037 Uiso 1 1 calc R . .
C79 C 0.8974(5) 0.9579(2) 0.3523(3) 0.0561(16) Uani 1 1 d . . .
H79A H 0.8236 0.9502 0.3661 0.084 Uiso 1 1 calc R . .
H79B H 0.8987 0.9757 0.3154 0.084 Uiso 1 1 calc R . .
H79C H 0.9490 0.9898 0.3855 0.084 Uiso 1 1 calc R . .
C80 C 0.8514(4) 0.8441(2) 0.2816(2) 0.0495(14) Uani 1 1 d . . .
H80A H 0.8636 0.7995 0.2749 0.074 Uiso 1 1 calc R . .
H80B H 0.8647 0.8603 0.2440 0.074 Uiso 1 1 calc R . .
H80C H 0.7758 0.8422 0.2913 0.074 Uiso 1 1 calc R . .
C81 C 1.1347(4) 0.8316(2) 0.5093(2) 0.0341(11) Uani 1 1 d . . .
H81 H 1.1929 0.8351 0.4798 0.041 Uiso 1 1 calc R . .
C82 C 1.1723(5) 0.8908(3) 0.5658(2) 0.0617(17) Uani 1 1 d . . .
H82A H 1.1845 0.9324 0.5524 0.093 Uiso 1 1 calc R . .
H82B H 1.2405 0.8884 0.5860 0.093 Uiso 1 1 calc R . .
H82C H 1.1160 0.8894 0.5952 0.093 Uiso 1 1 calc R . .
C83 C 1.1242(4) 0.7664(2) 0.5287(2) 0.0497(14) Uani 1 1 d . . .
H83A H 1.0810 0.7664 0.5646 0.075 Uiso 1 1 calc R . .
H83B H 1.1971 0.7622 0.5397 0.075 Uiso 1 1 calc R . .
H83C H 1.0877 0.7289 0.4941 0.075 Uiso 1 1 calc R . .
C84 C 0.7979(3) 0.42916(19) 0.2549(2) 0.0283(11) Uani 1 1 d . . .
H84A H 0.8386 0.4259 0.2917 0.043 Uiso 1 1 calc R . .
H84B H 0.7835 0.3869 0.2233 0.043 Uiso 1 1 calc R . .
H84C H 0.7284 0.4389 0.2664 0.043 Uiso 1 1 calc R . .
C85 C 0.8641(3) 0.48412(19) 0.22908(19) 0.0207(9) Uani 1 1 d . . .
C86 C 0.8720(3) 0.47137(19) 0.1650(2) 0.0221(10) Uani 1 1 d . . .
H86 H 0.8457 0.4263 0.1421 0.027 Uiso 1 1 calc R . .
C87 C 0.9144(3) 0.5179(2) 0.1309(2) 0.0256(10) Uani 1 1 d . . .
C88 C 0.8954(4) 0.4930(2) 0.06056(19) 0.0341(11) Uani 1 1 d . . .
H88A H 0.8390 0.5111 0.0451 0.051 Uiso 1 1 calc R . .
H88B H 0.8713 0.4442 0.0493 0.051 Uiso 1 1 calc R . .
H88C H 0.9635 0.5076 0.0420 0.051 Uiso 1 1 calc R . .
C89 C 0.9955(3) 0.6274(2) 0.1189(2) 0.0273(11) Uani 1 1 d . . .
C90 C 0.9235(4) 0.6666(2) 0.1126(2) 0.0357(12) Uani 1 1 d . B .
C91 C 0.9539(4) 0.7140(2) 0.0787(2) 0.0397(13) Uani 1 1 d . . .
H91 H 0.9067 0.7412 0.0740 0.048 Uiso 1 1 calc R . .
C92 C 1.0505(4) 0.7222(2) 0.0520(2) 0.0435(13) Uani 1 1 d . . .
H92 H 1.0693 0.7544 0.0282 0.052 Uiso 1 1 calc R . .
C93 C 1.1210(4) 0.6839(2) 0.0593(2) 0.0326(11) Uani 1 1 d . . .
H93 H 1.1883 0.6904 0.0408 0.039 Uiso 1 1 calc R . .
C94 C 1.0954(3) 0.63623(19) 0.09314(19) 0.0240(10) Uani 1 1 d . . .
C95 C 1.1707(3) 0.5936(2) 0.1020(2) 0.0285(11) Uani 1 1 d . . .
H95A H 1.1385 0.5479 0.0764 0.034 Uiso 1 1 calc R . .
H95B H 1.1729 0.5913 0.1460 0.034 Uiso 1 1 calc R . .
C96 C 1.2878(4) 0.6162(2) 0.0859(2) 0.0426(13) Uani 1 1 d . . .
H96A H 1.2877 0.6162 0.0418 0.064 Uiso 1 1 calc R . .
H96B H 1.3296 0.5857 0.0944 0.064 Uiso 1 1 calc R . .
H96C H 1.3215 0.6613 0.1111 0.064 Uiso 1 1 calc R . .
C97 C 0.8172(5) 0.6571(3) 0.1419(3) 0.0686(18) Uani 1 1 d DU . .
H97A H 0.7817 0.6088 0.1315 0.082 Uiso 1 1 calc R A 1
H97B H 0.8347 0.6712 0.1875 0.082 Uiso 1 1 calc R A 1
C98A C 0.7373(6) 0.6901(4) 0.1270(4) 0.071(3) Uani 0.756(9) 1 d PDU B 1
H98A H 0.7240 0.6811 0.0818 0.107 Uiso 0.756(9) 1 calc PR B 1
H98B H 0.7644 0.7381 0.1445 0.107 Uiso 0.756(9) 1 calc PR B 1
H98C H 0.6689 0.6733 0.1445 0.107 Uiso 0.756(9) 1 calc PR B 1
C98B C 0.7169(14) 0.6196(11) 0.1221(11) 0.063(5) Uani 0.244(9) 1 d PDU B 2
H98D H 0.6656 0.6332 0.1514 0.094 Uiso 0.244(9) 1 calc PR B 2
H98E H 0.7149 0.5728 0.1191 0.094 Uiso 0.244(9) 1 calc PR B 2
H98F H 0.6964 0.6249 0.0811 0.094 Uiso 0.244(9) 1 calc PR B 2
C99 C 0.8861(3) 0.55641(18) 0.3306(2) 0.0200(9) Uani 1 1 d . . .
C100 C 0.9620(3) 0.55813(19) 0.3783(2) 0.0228(10) Uani 1 1 d . . .
C101 C 0.9361(4) 0.5753(2) 0.4397(2) 0.0342(11) Uani 1 1 d . . .
H101 H 0.9863 0.5762 0.4726 0.041 Uiso 1 1 calc R . .
C102 C 0.8389(4) 0.5911(2) 0.4532(2) 0.0364(12) Uani 1 1 d . . .
H102 H 0.8226 0.6029 0.4952 0.044 Uiso 1 1 calc R . .
C103 C 0.7656(4) 0.5899(2) 0.4061(2) 0.0335(12) Uani 1 1 d . . .
H103 H 0.6988 0.6008 0.4162 0.040 Uiso 1 1 calc R . .
C104 C 0.7862(3) 0.57307(19) 0.3437(2) 0.0242(10) Uani 1 1 d . . .
C105 C 0.7046(4) 0.5733(2) 0.2940(2) 0.0357(12) Uani 1 1 d . . .
H10A H 0.6363 0.5392 0.2948 0.043 Uiso 1 1 calc R . .
H10B H 0.7331 0.5606 0.2531 0.043 Uiso 1 1 calc R . .
C106 C 0.6777(4) 0.6404(2) 0.3001(3) 0.0477(14) Uani 1 1 d . . .
H10C H 0.6464 0.6526 0.3396 0.072 Uiso 1 1 calc R . .
H10D H 0.6249 0.6370 0.2657 0.072 Uiso 1 1 calc R . .
H10E H 0.7447 0.6745 0.2989 0.072 Uiso 1 1 calc R . .
C107 C 1.0695(3) 0.5408(2) 0.3630(2) 0.0301(11) Uani 1 1 d . . .
H10F H 1.0532 0.4927 0.3426 0.036 Uiso 1 1 calc R . .
H10G H 1.1021 0.5654 0.3325 0.036 Uiso 1 1 calc R . .
C108 C 1.1539(4) 0.5555(2) 0.4169(2) 0.0419(13) Uani 1 1 d . . .
H10H H 1.1693 0.6026 0.4387 0.063 Uiso 1 1 calc R . .
H10I H 1.2212 0.5454 0.4015 0.063 Uiso 1 1 calc R . .
H10J H 1.1260 0.5279 0.4456 0.063 Uiso 1 1 calc R . .
C109 C 0.8696(13) -0.0406(6) 0.1556(6) 0.208(8) Uani 1 1 d . . .
C110 C 0.7604(17) -0.0626(10) 0.1288(9) 0.246(8) Uani 1 1 d . . .
C111 C 0.7564(12) -0.0646(8) 0.0516(6) 0.197(6) Uani 1 1 d . . .
C112 C 0.6574(13) -0.1254(9) 0.0231(7) 0.218(6) Uani 1 1 d . . .
C114 C 0.7136(13) -0.1453(8) 0.1051(11) 0.269(10) Uani 1 1 d . . .
C115 C 0.6093(11) -0.2025(15) 0.0559(7) 0.346(14) Uani 1 1 d . . .
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'
Si Si 0.0817 0.0704 '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
N7 Ni1 N8 94.99(13) . . ?
N7 Ni1 P4 130.59(10) . . ?
N8 Ni1 P4 114.72(9) . . ?
N7 Ni1 P3 139.53(10) . . ?
N8 Ni1 P3 113.69(10) . . ?
P4 Ni1 P3 63.00(4) . . ?
N4 Ni2 N3 95.46(14) . . ?
N4 Ni2 P8 114.53(10) . . ?
N3 Ni2 P8 132.31(11) . . ?
N4 Ni2 P7 146.80(11) . . ?
N3 Ni2 P7 109.51(10) . . ?
P8 Ni2 P7 63.59(4) . . ?
P3 P1 P4 62.90(5) . . ?
P3 P1 Si1 83.23(6) . . ?
P4 P1 Si1 82.31(5) . . ?
Si1 P2 P4 82.85(6) . . ?
Si1 P2 P3 83.63(6) . . ?
P4 P2 P3 63.02(5) . . ?
Ni1 P3 P2 101.94(5) . . ?
Ni1 P3 P1 95.09(5) . . ?
P2 P3 P1 87.57(6) . . ?
Ni1 P3 P4 58.42(4) . . ?
P2 P3 P4 58.37(5) . . ?
P1 P3 P4 58.57(5) . . ?
P2 P4 Ni1 102.25(5) . . ?
P2 P4 P1 87.69(6) . . ?
Ni1 P4 P1 95.18(5) . . ?
P2 P4 P3 58.61(5) . . ?
Ni1 P4 P3 58.59(4) . . ?
P1 P4 P3 58.54(5) . . ?
P8 P5 Si2 82.80(5) . . ?
P8 P5 P7 63.55(5) . . ?
Si2 P5 P7 83.79(5) . . ?
Si2 P6 P8 82.43(6) . . ?
Si2 P6 P7 83.47(6) . . ?
P8 P6 P7 63.23(5) . . ?
P5 P7 Ni2 94.75(5) . . ?
P5 P7 P6 87.33(6) . . ?
Ni2 P7 P6 101.14(5) . . ?
P5 P7 P8 58.09(5) . . ?
Ni2 P7 P8 57.90(4) . . ?
P6 P7 P8 58.30(5) . . ?
Ni2 P8 P5 95.35(5) . . ?
Ni2 P8 P6 101.73(6) . . ?
P5 P8 P6 87.59(5) . . ?
Ni2 P8 P7 58.51(4) . . ?
P5 P8 P7 58.36(5) . . ?
P6 P8 P7 58.47(5) . . ?
N6 Si1 N5 103.98(16) . . ?
N6 Si1 P2 115.74(14) . . ?
N5 Si1 P2 115.95(13) . . ?
N6 Si1 P1 116.18(13) . . ?
N5 Si1 P1 117.43(12) . . ?
P2 Si1 P1 87.86(6) . . ?
N1 Si2 N2 103.61(15) . . ?
N1 Si2 P5 117.00(11) . . ?
N2 Si2 P5 114.93(11) . . ?
N1 Si2 P6 117.70(13) . . ?
N2 Si2 P6 116.45(13) . . ?
P5 Si2 P6 87.51(6) . . ?
C56 N1 C60 116.3(3) . . ?
C56 N1 Si2 124.9(3) . . ?
C60 N1 Si2 118.5(2) . . ?
C58 N2 C72 118.4(3) . . ?
C58 N2 Si2 123.0(3) . . ?
C72 N2 Si2 117.7(2) . . ?
C87 N3 C89 120.8(4) . . ?
C87 N3 Ni2 124.8(3) . . ?
C89 N3 Ni2 114.3(3) . . ?
C85 N4 C99 119.3(3) . . ?
C85 N4 Ni2 125.2(3) . . ?
C99 N4 Ni2 114.4(2) . . ?
C2 N5 C6 117.5(3) . . ?
C2 N5 Si1 123.8(3) . . ?
C6 N5 Si1 118.7(3) . . ?
C4 N6 C18 119.9(3) . . ?
C4 N6 Si1 122.1(3) . . ?
C18 N6 Si1 117.5(3) . . ?
C31 N7 C35 121.1(3) . . ?
C31 N7 Ni1 126.6(3) . . ?
C35 N7 Ni1 111.4(2) . . ?
C33 N8 C45 120.5(3) . . ?
C33 N8 Ni1 124.9(3) . . ?
C45 N8 Ni1 114.3(2) . . ?
C1 C2 C3 120.7(4) . . ?
C1 C2 N5 121.5(4) . . ?
C3 C2 N5 117.8(4) . . ?
C4 C3 C2 129.3(4) . . ?
C3 C4 N6 121.3(4) . . ?
C3 C4 C5 120.3(4) . . ?
N6 C4 C5 118.4(4) . . ?
C7 C6 C11 120.5(4) . . ?
C7 C6 N5 119.6(4) . . ?
C11 C6 N5 119.9(4) . . ?
C8 C7 C6 118.6(4) . . ?
C8 C7 C15 118.1(4) . . ?
C6 C7 C15 123.1(4) . . ?
C9 C8 C7 121.9(5) . . ?
C10 C9 C8 118.6(5) . . ?
C9 C10 C11 122.7(4) . . ?
C10 C11 C6 117.6(5) . . ?
C10 C11 C12 119.6(4) . . ?
C6 C11 C12 122.8(4) . . ?
C11 C12 C14 111.3(4) . . ?
C11 C12 C13 111.4(4) . . ?
C14 C12 C13 108.7(4) . . ?
C7 C15 C16 113.2(4) . . ?
C7 C15 C17 108.8(4) . . ?
C16 C15 C17 109.7(4) . . ?
C19 C18 C23 120.8(4) . . ?
C19 C18 N6 118.6(4) . . ?
C23 C18 N6 120.5(4) . . ?
C20 C19 C18 118.3(5) . . ?
C20 C19 C27 119.0(5) . . ?
C18 C19 C27 122.6(4) . . ?
C21 C20 C19 121.0(5) . . ?
C22 C21 C20 120.2(5) . . ?
C21 C22 C23 122.3(5) . . ?
C22 C23 C18 117.4(5) . . ?
C22 C23 C24 118.9(5) . . ?
C18 C23 C24 123.7(5) . . ?
C23 C24 C26 111.3(5) . . ?
C23 C24 C25 113.3(4) . . ?
C26 C24 C25 107.3(4) . . ?
C19 C27 C28 113.4(4) . . ?
C19 C27 C29 111.1(4) . . ?
C28 C27 C29 108.4(4) . . ?
N7 C31 C32 122.1(3) . . ?
N7 C31 C30 120.0(3) . . ?
C32 C31 C30 117.9(4) . . ?
C31 C32 C33 127.1(4) . . ?
N8 C33 C32 123.3(4) . . ?
N8 C33 C34 119.7(3) . . ?
C32 C33 C34 117.0(4) . . ?
C36 C35 C40 121.6(4) . . ?
C36 C35 N7 119.1(4) . . ?
C40 C35 N7 119.2(4) . . ?
C37 C36 C35 118.3(4) . . ?
C37 C36 C43 121.9(4) . . ?
C35 C36 C43 119.8(4) . . ?
C36 C37 C38 121.6(5) . . ?
C39 C38 C37 119.2(4) . . ?
C38 C39 C40 121.4(4) . . ?
C39 C40 C35 117.9(4) . . ?
C39 C40 C41 119.2(4) . . ?
C35 C40 C41 122.9(4) . . ?
C40 C41 C42 113.9(4) . . ?
C44 C43 C36 116.8(4) . . ?
C50 C45 C46 121.7(3) . . ?
C50 C45 N8 118.8(4) . . ?
C46 C45 N8 119.4(3) . . ?
C47 C46 C45 117.8(4) . . ?
C47 C46 C53 121.9(4) . . ?
C45 C46 C53 120.2(3) . . ?
C48 C47 C46 120.5(4) . . ?
C49 C48 C47 121.0(4) . . ?
C48 C49 C50 120.9(4) . . ?
C45 C50 C49 118.1(4) . . ?
C45 C50 C51 119.8(3) . . ?
C49 C50 C51 122.1(4) . . ?
C52 C51 C50 116.0(4) . . ?
C46 C53 C54 116.9(4) . . ?
C55 C56 N1 121.8(4) . . ?
C55 C56 C57 120.4(4) . . ?
N1 C56 C57 117.8(3) . . ?
C58 C57 C56 129.0(4) . . ?
C57 C58 N2 121.3(4) . . ?
C57 C58 C59 120.1(4) . . ?
N2 C58 C59 118.6(4) . . ?
C61 C60 C65 122.0(4) . . ?
C61 C60 N1 118.9(4) . . ?
C65 C60 N1 119.1(4) . . ?
C60 C61 C62 118.2(4) . . ?
C60 C61 C69 122.8(4) . . ?
C62 C61 C69 119.0(4) . . ?
C63 C62 C61 121.2(4) . . ?
C62 C63 C64 119.7(4) . . ?
C63 C64 C65 122.1(4) . . ?
C64 C65 C60 116.8(4) . . ?
C64 C65 C66 119.9(4) . . ?
C60 C65 C66 123.3(4) . . ?
C68 C66 C65 112.7(4) . . ?
C68 C66 C67 110.7(4) . . ?
C65 C66 C67 110.5(4) . . ?
C61 C69 C71 112.5(4) . . ?
C61 C69 C70 112.4(4) . . ?
C71 C69 C70 109.4(4) . . ?
C77 C72 C73 122.1(4) . . ?
C77 C72 N2 120.0(4) . . ?
C73 C72 N2 117.8(4) . . ?
C74 C73 C72 117.1(4) . . ?
C74 C73 C81 120.0(4) . . ?
C72 C73 C81 122.9(4) . . ?
C75 C74 C73 121.6(5) . . ?
C74 C75 C76 120.6(5) . . ?
C75 C76 C77 121.2(5) . . ?
C76 C77 C72 117.4(4) . . ?
C76 C77 C78 119.3(4) . . ?
C72 C77 C78 123.3(4) . . ?
C77 C78 C79 111.8(4) . . ?
C77 C78 C80 112.7(4) . . ?
C79 C78 C80 108.2(4) . . ?
C73 C81 C83 113.1(4) . . ?
C73 C81 C82 110.9(4) . . ?
C83 C81 C82 110.1(4) . . ?
N4 C85 C86 122.5(4) . . ?
N4 C85 C84 119.4(4) . . ?
C86 C85 C84 118.1(4) . . ?
C85 C86 C87 127.0(4) . . ?
N3 C87 C86 123.6(4) . . ?
N3 C87 C88 120.2(4) . . ?
C86 C87 C88 116.2(4) . . ?
C94 C89 C90 121.6(4) . . ?
C94 C89 N3 120.6(4) . . ?
C90 C89 N3 117.7(4) . . ?
C91 C90 C89 117.9(4) . . ?
C91 C90 C97 121.4(4) . . ?
C89 C90 C97 120.7(4) . . ?
C92 C91 C90 121.1(4) . . ?
C91 C92 C93 120.2(4) . . ?
C92 C93 C94 121.2(4) . . ?
C93 C94 C89 118.0(4) . . ?
C93 C94 C95 122.4(4) . . ?
C89 C94 C95 119.7(3) . . ?
C94 C95 C96 116.5(3) . . ?
C98B C97 C98A 62.7(10) . . ?
C98B C97 C90 133.3(12) . . ?
C98A C97 C90 119.8(5) . . ?
C100 C99 C104 121.4(4) . . ?
C100 C99 N4 119.2(3) . . ?
C104 C99 N4 119.3(4) . . ?
C99 C100 C101 118.4(4) . . ?
C99 C100 C107 120.3(4) . . ?
C101 C100 C107 121.3(4) . . ?
C102 C101 C100 121.0(4) . . ?
C103 C102 C101 120.0(4) . . ?
C102 C103 C104 122.0(4) . . ?
C103 C104 C99 117.2(4) . . ?
C103 C104 C105 120.1(4) . . ?
C99 C104 C105 122.7(4) . . ?
C104 C105 C106 114.0(4) . . ?
C108 C107 C100 116.3(4) . . ?
C109 C110 C114 114.3(13) . . ?
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 N7 1.891(3) . ?
Ni1 N8 1.921(3) . ?
Ni1 P4 2.2467(11) . ?
Ni1 P3 2.2508(12) . ?
Ni2 N4 1.898(3) . ?
Ni2 N3 1.912(3) . ?
Ni2 P8 2.2359(13) . ?
Ni2 P7 2.2509(12) . ?
P1 P3 2.2516(17) . ?
P1 P4 2.2524(17) . ?
P1 Si1 2.2540(15) . ?
P2 Si1 2.2368(17) . ?
P2 P4 2.2453(15) . ?
P2 P3 2.2511(15) . ?
P3 P4 2.3499(16) . ?
P5 P8 2.2416(17) . ?
P5 Si2 2.2464(14) . ?
P5 P7 2.2480(17) . ?
P6 Si2 2.2515(17) . ?
P6 P8 2.2529(15) . ?
P6 P7 2.2571(15) . ?
P7 P8 2.3640(15) . ?
Si1 N6 1.731(3) . ?
Si1 N5 1.731(3) . ?
Si2 N1 1.725(3) . ?
Si2 N2 1.734(3) . ?
N1 C56 1.421(5) . ?
N1 C60 1.450(5) . ?
N2 C58 1.415(5) . ?
N2 C72 1.458(5) . ?
N3 C87 1.311(5) . ?
N3 C89 1.440(5) . ?
N4 C85 1.336(5) . ?
N4 C99 1.430(5) . ?
N5 C2 1.423(5) . ?
N5 C6 1.452(5) . ?
N6 C4 1.406(5) . ?
N6 C18 1.452(5) . ?
N7 C31 1.328(5) . ?
N7 C35 1.442(5) . ?
N8 C33 1.318(5) . ?
N8 C45 1.442(4) . ?
C1 C2 1.365(6) . ?
C2 C3 1.418(6) . ?
C3 C4 1.367(6) . ?
C4 C5 1.469(6) . ?
C6 C7 1.400(6) . ?
C6 C11 1.411(6) . ?
C7 C8 1.389(6) . ?
C7 C15 1.529(6) . ?
C8 C9 1.373(6) . ?
C9 C10 1.372(7) . ?
C10 C11 1.390(6) . ?
C11 C12 1.506(7) . ?
C12 C14 1.536(7) . ?
C12 C13 1.552(6) . ?
C15 C16 1.529(7) . ?
C15 C17 1.537(6) . ?
C18 C19 1.415(7) . ?
C18 C23 1.420(6) . ?
C19 C20 1.385(6) . ?
C19 C27 1.516(6) . ?
C20 C21 1.378(7) . ?
C21 C22 1.371(8) . ?
C22 C23 1.378(7) . ?
C23 C24 1.517(7) . ?
C24 C26 1.540(7) . ?
C24 C25 1.548(6) . ?
C27 C28 1.534(7) . ?
C27 C29 1.541(6) . ?
C30 C31 1.508(5) . ?
C31 C32 1.397(5) . ?
C32 C33 1.407(5) . ?
C33 C34 1.508(6) . ?
C35 C36 1.391(6) . ?
C35 C40 1.405(5) . ?
C36 C37 1.383(6) . ?
C36 C43 1.518(6) . ?
C37 C38 1.387(6) . ?
C38 C39 1.377(6) . ?
C39 C40 1.393(6) . ?
C40 C41 1.498(6) . ?
C41 C42 1.534(5) . ?
C43 C44 1.500(6) . ?
C45 C50 1.393(5) . ?
C45 C46 1.409(5) . ?
C46 C47 1.395(5) . ?
C46 C53 1.503(5) . ?
C47 C48 1.383(6) . ?
C48 C49 1.364(6) . ?
C49 C50 1.397(5) . ?
C50 C51 1.522(6) . ?
C51 C52 1.515(6) . ?
C53 C54 1.506(6) . ?
C55 C56 1.368(5) . ?
C56 C57 1.433(6) . ?
C57 C58 1.358(5) . ?
C58 C59 1.468(6) . ?
C60 C61 1.389(5) . ?
C60 C65 1.410(6) . ?
C61 C62 1.390(6) . ?
C61 C69 1.522(6) . ?
C62 C63 1.371(6) . ?
C63 C64 1.374(6) . ?
C64 C65 1.391(6) . ?
C65 C66 1.520(6) . ?
C66 C68 1.517(6) . ?
C66 C67 1.527(6) . ?
C69 C71 1.530(5) . ?
C69 C70 1.533(6) . ?
C72 C77 1.399(6) . ?
C72 C73 1.416(6) . ?
C73 C74 1.389(6) . ?
C73 C81 1.518(6) . ?
C74 C75 1.369(7) . ?
C75 C76 1.372(7) . ?
C76 C77 1.396(6) . ?
C77 C78 1.522(6) . ?
C78 C79 1.532(6) . ?
C78 C80 1.543(6) . ?
C81 C83 1.527(6) . ?
C81 C82 1.529(6) . ?
C84 C85 1.505(5) . ?
C85 C86 1.397(6) . ?
C86 C87 1.400(5) . ?
C87 C88 1.521(6) . ?
C89 C94 1.392(6) . ?
C89 C90 1.404(6) . ?
C90 C91 1.385(6) . ?
C90 C97 1.501(7) . ?
C91 C92 1.366(6) . ?
C92 C93 1.379(6) . ?
C93 C94 1.384(5) . ?
C94 C95 1.509(6) . ?
C95 C96 1.523(6) . ?
C97 C98B 1.326(16) . ?
C97 C98A 1.437(8) . ?
C99 C100 1.398(6) . ?
C99 C104 1.416(6) . ?
C100 C101 1.399(6) . ?
C100 C107 1.523(6) . ?
C101 C102 1.377(6) . ?
C102 C103 1.371(6) . ?
C103 C104 1.399(6) . ?
C104 C105 1.494(6) . ?
C105 C106 1.528(6) . ?
C107 C108 1.505(6) . ?
C109 C110 1.413(19) . ?
C110 C114 1.67(2) . ?
C111 C112 1.562(17) . ?
