#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:13:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179099 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/61/4306108.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_4306108
loop_
_publ_author_name
'Amy N. Walstrom'
'Benjamin C. Fullmer'
'Hongjun Fan'
'Maren Pink'
'Drew T. Buschhorn'
'Kenneth G. Caulton'
_publ_section_title
;
Influence of the Metal Orbital Occupancy and Principal Quantum Number on
Organoazide (RN3) Conversion to Transition-Metal Imide Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9002
_journal_page_last               9009
_journal_paper_doi               10.1021/ic801035z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C28 H57 N2 Ni P2 Si2'
_chemical_formula_sum            'C28 H57 N2 Ni P2 Si2'
_chemical_formula_weight         598.59
_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                106.9460(8)
_cell_angle_beta                 95.3232(9)
_cell_angle_gamma                106.6754(8)
_cell_formula_units_Z            2
_cell_length_a                   10.3244(3)
_cell_length_b                   11.4269(4)
_cell_length_c                   15.5938(5)
_cell_measurement_reflns_used    6302
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.3
_cell_volume                     1654.27(9)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2003), XTEL (loc. libr.)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1993)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
'0.30 degree frames measured for 40 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       ω-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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25413
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1616
_diffrn_standards_number         104
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_correction_T_min  0.8605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         7606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0316
_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)+(0.0445P)²+0.4969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                6260
_reflns_number_total             7606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801035z_si_001_1.cif
_cod_data_source_block           05185
_cod_database_code               4306108
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 0.32696(2) 0.44610(2) 0.729987(14) 0.01545(7) Uani 1 1 d . . .
P1 P 0.19744(4) 0.66709(4) 0.80507(3) 0.01499(10) Uani 1 1 d . . .
P2 P 0.40099(5) 0.28968(4) 0.66066(3) 0.01695(10) Uani 1 1 d . . .
Si1 Si 0.12170(5) 0.40342(5) 0.85283(3) 0.01765(11) Uani 1 1 d . . .
Si2 Si 0.10193(5) 0.18086(5) 0.67570(4) 0.02019(11) Uani 1 1 d . . .
N1 N 0.16309(15) 0.32830(14) 0.75580(10) 0.0182(3) Uani 1 1 d . . .
C23 C 0.47257(17) 0.70775(16) 0.80767(12) 0.0167(3) Uani 1 1 d . . .
C24 C 0.57099(19) 0.70337(18) 0.87349(13) 0.0227(4) Uani 1 1 d . . .
H24A H 0.5433 0.6475 0.9080 0.027 Uiso 1 1 calc R . .
C25 C 0.70828(19) 0.77893(19) 0.88944(14) 0.0270(4) Uani 1 1 d . . .
H25A H 0.7731 0.7747 0.9349 0.032 Uiso 1 1 calc R . .
C26 C 0.75182(19) 0.86057(18) 0.83962(14) 0.0256(4) Uani 1 1 d . . .
H26A H 0.8457 0.9131 0.8511 0.031 Uiso 1 1 calc R . .
C27 C 0.6566(2) 0.86439(19) 0.77294(14) 0.0264(4) Uani 1 1 d . . .
H27A H 0.6855 0.9193 0.7379 0.032 Uiso 1 1 calc R . .
C28 C 0.51908(19) 0.78868(19) 0.75665(13) 0.0234(4) Uani 1 1 d . . .
H28A H 0.4553 0.7918 0.7100 0.028 Uiso 1 1 calc R . .
C1 C 0.2584(2) 0.4556(2) 0.95700(13) 0.0273(4) Uani 1 1 d . . .
H1A H 0.2825 0.3805 0.9618 0.041 Uiso 1 1 calc R . .
H1B H 0.2239 0.4926 1.0114 0.041 Uiso 1 1 calc R . .
H1C H 0.3403 0.5210 0.9522 0.041 Uiso 1 1 calc R . .
C2 C -0.0398(2) 0.3066(2) 0.87998(15) 0.0299(4) Uani 1 1 d . . .
H2A H -0.0233 0.2353 0.8969 0.045 Uiso 1 1 calc R . .
H2B H -0.1141 0.2714 0.8262 0.045 Uiso 1 1 calc R . .
H2C H -0.0662 0.3627 0.9310 0.045 Uiso 1 1 calc R . .
C3 C 0.08539(18) 0.55785(17) 0.85082(12) 0.0182(3) Uani 1 1 d . . .
H3A H -0.0092 0.5314 0.8157 0.022 Uiso 1 1 calc R . .
H3B H 0.0852 0.6078 0.9144 0.022 Uiso 1 1 calc R . .
N2 N 0.33400(15) 0.62664(13) 0.79308(10) 0.0165(3) Uani 1 1 d . . .
C4 C 0.09393(18) 0.64619(17) 0.69298(12) 0.0199(4) Uani 1 1 d . . .
C5 C 0.1827(2) 0.7151(2) 0.63722(13) 0.0293(4) Uani 1 1 d . . .
H5A H 0.1254 0.7028 0.5795 0.044 Uiso 1 1 calc R . .
H5B H 0.2568 0.6786 0.6245 0.044 Uiso 1 1 calc R . .
H5C H 0.2227 0.8078 0.6720 0.044 Uiso 1 1 calc R . .
C6 C 0.0424(2) 0.50047(18) 0.63844(13) 0.0253(4) Uani 1 1 d . . .
H6A H -0.0079 0.4856 0.5777 0.038 Uiso 1 1 calc R . .
H6B H -0.0191 0.4537 0.6706 0.038 Uiso 1 1 calc R . .
H6C H 0.1212 0.4692 0.6323 0.038 Uiso 1 1 calc R . .
C7 C -0.0318(2) 0.6921(2) 0.70314(14) 0.0280(4) Uani 1 1 d . . .
H7A H -0.0913 0.6633 0.6431 0.042 Uiso 1 1 calc R . .
H7B H -0.0007 0.7869 0.7287 0.042 Uiso 1 1 calc R . .
H7C H -0.0834 0.6553 0.7441 0.042 Uiso 1 1 calc R . .
C8 C 0.23634(18) 0.83259(17) 0.89139(12) 0.0192(4) Uani 1 1 d . . .
C9 C 0.3076(2) 0.94450(18) 0.85830(14) 0.0285(4) Uani 1 1 d . . .
H9A H 0.3299 1.0270 0.9081 0.043 Uiso 1 1 calc R . .
H9B H 0.2457 0.9440 0.8065 0.043 Uiso 1 1 calc R . .
H9C H 0.3925 0.9339 0.8392 0.043 Uiso 1 1 calc R . .
C10 C 0.3304(2) 0.8383(2) 0.97617(13) 0.0272(4) Uani 1 1 d . . .
H10A H 0.3475 0.9209 1.0249 0.041 Uiso 1 1 calc R . .
H10B H 0.4181 0.8311 0.9604 0.041 Uiso 1 1 calc R . .
H10C H 0.2854 0.7666 0.9972 0.041 Uiso 1 1 calc R . .
C11 C 0.1045(2) 0.85461(19) 0.92123(14) 0.0255(4) Uani 1 1 d . . .
H11A H 0.1295 0.9367 0.9718 0.038 Uiso 1 1 calc R . .
H11B H 0.0550 0.7833 0.9412 0.038 Uiso 1 1 calc R . .
H11C H 0.0454 0.8579 0.8697 0.038 Uiso 1 1 calc R . .
C12 C -0.0165(2) 0.1711(2) 0.57248(16) 0.0374(5) Uani 1 1 d . . .
H12A H -0.0977 0.1917 0.5911 0.056 Uiso 1 1 calc R . .
H12B H -0.0456 0.0832 0.5281 0.056 Uiso 1 1 calc R . .
H12C H 0.0321 0.2332 0.5446 0.056 Uiso 1 1 calc R . .
C13 C 0.0035(2) 0.0470(2) 0.71490(18) 0.0387(5) Uani 1 1 d . . .
H13A H -0.0839 0.0588 0.7278 0.058 Uiso 1 1 calc R . .
H13B H 0.0580 0.0488 0.7705 0.058 Uiso 1 1 calc R . .
H13C H -0.0151 -0.0366 0.6669 0.058 Uiso 1 1 calc R . .
C14 C 0.25679(18) 0.13851(17) 0.63732(12) 0.0204(4) Uani 1 1 d . . .
H14A H 0.2829 0.0846 0.6707 0.024 Uiso 1 1 calc R . .
H14B H 0.2339 0.0885 0.5712 0.024 Uiso 1 1 calc R . .
C15 C 0.4486(2) 0.28079(19) 0.54559(13) 0.0256(4) Uani 1 1 d . . .
C16 C 0.5684(2) 0.4017(2) 0.55460(16) 0.0352(5) Uani 1 1 d . . .
H16A H 0.5786 0.4065 0.4937 0.053 Uiso 1 1 calc R . .
H16B H 0.6535 0.3972 0.5849 0.053 Uiso 1 1 calc R . .
H16C H 0.5500 0.4789 0.5909 0.053 Uiso 1 1 calc R . .
C17 C 0.4832(3) 0.1599(2) 0.49642(17) 0.0470(7) Uani 1 1 d . . .
H17A H 0.4884 0.1555 0.4332 0.070 Uiso 1 1 calc R . .
H17B H 0.4113 0.0825 0.4968 0.070 Uiso 1 1 calc R . .
H17C H 0.5721 0.1643 0.5278 0.070 Uiso 1 1 calc R . .
C18 C 0.3205(2) 0.2824(2) 0.48751(14) 0.0330(5) Uani 1 1 d . . .
H18A H 0.3408 0.2868 0.4282 0.050 Uiso 1 1 calc R . .
H18B H 0.2956 0.3581 0.5192 0.050 Uiso 1 1 calc R . .
H18C H 0.2436 0.2032 0.4783 0.050 Uiso 1 1 calc R . .
C19 C 0.53990(19) 0.27382(18) 0.73964(13) 0.0225(4) Uani 1 1 d . . .
C20 C 0.6705(2) 0.3920(2) 0.76234(15) 0.0312(5) Uani 1 1 d . . .
H20A H 0.7321 0.3971 0.8161 0.047 Uiso 1 1 calc R . .
H20B H 0.6453 0.4710 0.7752 0.047 Uiso 1 1 calc R . .
H20C H 0.7176 0.3835 0.7102 0.047 Uiso 1 1 calc R . .
C21 C 0.4843(2) 0.2798(2) 0.82861(14) 0.0306(4) Uani 1 1 d . . .
H21A H 0.5517 0.2721 0.8734 0.046 Uiso 1 1 calc R . .
H21B H 0.3974 0.2085 0.8158 0.046 Uiso 1 1 calc R . .
H21C H 0.4683 0.3627 0.8533 0.046 Uiso 1 1 calc R . .
C22 C 0.5750(2) 0.1488(2) 0.70671(17) 0.0374(5) Uani 1 1 d . . .
H22A H 0.6330 0.1418 0.7571 0.056 Uiso 1 1 calc R . .
H22B H 0.6246 0.1503 0.6562 0.056 Uiso 1 1 calc R . .
H22C H 0.4898 0.0743 0.6857 0.056 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'
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
N2 Ni1 N1 107.32(6) . . ?
N2 Ni1 P2 157.73(4) . . ?
N1 Ni1 P2 94.06(5) . . ?
N2 P1 C3 108.44(8) . . ?
N2 P1 C4 112.38(8) . . ?
C3 P1 C4 105.05(8) . . ?
N2 P1 C8 112.39(8) . . ?
C3 P1 C8 105.04(8) . . ?
C4 P1 C8 112.89(8) . . ?
C14 P2 C19 103.62(8) . . ?
C14 P2 C15 104.14(9) . . ?
C19 P2 C15 111.34(9) . . ?
C14 P2 Ni1 105.91(6) . . ?
C19 P2 Ni1 111.46(6) . . ?
C15 P2 Ni1 118.78(6) . . ?
N1 Si1 C1 114.34(8) . . ?
N1 Si1 C2 114.75(9) . . ?
C1 Si1 C2 105.59(9) . . ?
N1 Si1 C3 112.41(8) . . ?
C1 Si1 C3 105.31(9) . . ?
C2 Si1 C3 103.39(8) . . ?
N1 Si2 C13 115.38(10) . . ?
N1 Si2 C12 114.14(9) . . ?
C13 Si2 C12 105.09(11) . . ?
N1 Si2 C14 106.78(8) . . ?
C13 Si2 C14 106.62(9) . . ?
C12 Si2 C14 108.45(10) . . ?
Si1 N1 Si2 136.30(9) . . ?
Si1 N1 Ni1 110.69(8) . . ?
Si2 N1 Ni1 113.01(8) . . ?
C24 C23 C28 117.24(16) . . ?
C24 C23 N2 118.93(16) . . ?
C28 C23 N2 123.76(16) . . ?
C25 C24 C23 121.32(18) . . ?
C25 C24 H24A 119.3 . . ?
C23 C24 H24A 119.3 . . ?
C26 C25 C24 120.58(18) . . ?
C26 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
C27 C26 C25 119.02(17) . . ?
C27 C26 H26A 120.5 . . ?
C25 C26 H26A 120.5 . . ?
C26 C27 C28 120.57(18) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C27 C28 C23 121.24(17) . . ?
C27 C28 H28A 119.4 . . ?
C23 C28 H28A 119.4 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 Si1 119.45(9) . . ?
P1 C3 H3A 107.5 . . ?
Si1 C3 H3A 107.5 . . ?
P1 C3 H3B 107.5 . . ?
Si1 C3 H3B 107.5 . . ?
H3A C3 H3B 107.0 . . ?
C23 N2 P1 128.83(12) . . ?
C23 N2 Ni1 107.32(10) . . ?
P1 N2 Ni1 122.89(8) . . ?
C5 C4 C6 107.24(16) . . ?
C5 C4 C7 109.36(15) . . ?
C6 C4 C7 108.37(15) . . ?
C5 C4 P1 111.63(12) . . ?
C6 C4 P1 106.69(12) . . ?
C7 C4 P1 113.28(13) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C10 109.31(16) . . ?
C9 C8 C11 107.32(15) . . ?
C10 C8 C11 107.54(15) . . ?
C9 C8 P1 114.21(13) . . ?
C10 C8 P1 106.75(12) . . ?
C11 C8 P1 111.51(12) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P2 C14 Si2 108.73(9) . . ?
P2 C14 H14A 109.9 . . ?
Si2 C14 H14A 109.9 . . ?
P2 C14 H14B 109.9 . . ?
Si2 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 C17 109.42(18) . . ?
C16 C15 C18 108.22(16) . . ?
C17 C15 C18 108.66(19) . . ?
C16 C15 P2 109.96(14) . . ?
C17 C15 P2 115.59(14) . . ?
C18 C15 P2 104.67(13) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C19 C20 110.16(17) . . ?
C22 C19 C21 108.48(17) . . ?
C20 C19 C21 107.28(16) . . ?
C22 C19 P2 116.00(14) . . ?
C20 C19 P2 109.62(13) . . ?
C21 C19 P2 104.83(13) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 N2 1.9866(14) . ?
Ni1 N1 1.9929(15) . ?
Ni1 P2 2.1815(5) . ?
P1 N2 1.6153(15) . ?
P1 C3 1.8025(17) . ?
P1 C4 1.8755(18) . ?
P1 C8 1.8788(18) . ?
P2 C14 1.8412(18) . ?
P2 C19 1.8862(19) . ?
P2 C15 1.8862(19) . ?
Si1 N1 1.6680(15) . ?
Si1 C1 1.8745(19) . ?
Si1 C2 1.878(2) . ?
Si1 C3 1.9144(18) . ?
Si2 N1 1.6774(15) . ?
Si2 C13 1.875(2) . ?
Si2 C12 1.884(2) . ?
Si2 C14 1.8978(19) . ?
C23 C24 1.398(3) . ?
C23 C28 1.401(2) . ?
C23 N2 1.419(2) . ?
C24 C25 1.387(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.387(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.382(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.389(3) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.532(3) . ?
C4 C6 1.537(3) . ?
C4 C7 1.538(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.536(3) . ?
C8 C10 1.539(3) . ?
C8 C11 1.542(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.527(3) . ?
C15 C17 1.530(3) . ?
C15 C18 1.540(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C22 1.529(3) . ?
C19 C20 1.535(3) . ?
C19 C21 1.541(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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
N2 Ni1 P2 C14 178.02(13) . . . . ?
N1 Ni1 P2 C14 14.13(8) . . . . ?
N2 Ni1 P2 C19 65.99(13) . . . . ?
N1 Ni1 P2 C19 -97.90(8) . . . . ?
N2 Ni1 P2 C15 -65.46(14) . . . . ?
N1 Ni1 P2 C15 130.65(9) . . . . ?
C1 Si1 N1 Si2 117.83(14) . . . . ?
C2 Si1 N1 Si2 -4.40(17) . . . . ?
C3 Si1 N1 Si2 -122.17(13) . . . . ?
C1 Si1 N1 Ni1 -62.36(11) . . . . ?
C2 Si1 N1 Ni1 175.41(8) . . . . ?
C3 Si1 N1 Ni1 57.64(10) . . . . ?
C13 Si2 N1 Si1 -25.16(18) . . . . ?
C12 Si2 N1 Si1 96.74(16) . . . . ?
C14 Si2 N1 Si1 -143.44(13) . . . . ?
C13 Si2 N1 Ni1 155.03(10) . . . . ?
C12 Si2 N1 Ni1 -83.07(12) . . . . ?
C14 Si2 N1 Ni1 36.76(10) . . . . ?
N2 Ni1 N1 Si1 -24.87(10) . . . . ?
P2 Ni1 N1 Si1 148.81(7) . . . . ?
N2 Ni1 N1 Si2 154.99(8) . . . . ?
P2 Ni1 N1 Si2 -31.34(8) . . . . ?
C28 C23 C24 C25 1.9(3) . . . . ?
N2 C23 C24 C25 178.89(17) . . . . ?
C23 C24 C25 C26 -0.5(3) . . . . ?
C24 C25 C26 C27 -0.8(3) . . . . ?
C25 C26 C27 C28 0.7(3) . . . . ?
C26 C27 C28 C23 0.7(3) . . . . ?
C24 C23 C28 C27 -2.0(3) . . . . ?
N2 C23 C28 C27 -178.85(17) . . . . ?
N2 P1 C3 Si1 -12.53(13) . . . . ?
C4 P1 C3 Si1 107.81(11) . . . . ?
C8 P1 C3 Si1 -132.89(10) . . . . ?
N1 Si1 C3 P1 -43.33(13) . . . . ?
C1 Si1 C3 P1 81.78(12) . . . . ?
C2 Si1 C3 P1 -167.63(11) . . . . ?
C24 C23 N2 P1 119.28(17) . . . . ?
C28 C23 N2 P1 -63.9(2) . . . . ?
C24 C23 N2 Ni1 -71.87(17) . . . . ?
C28 C23 N2 Ni1 104.97(17) . . . . ?
C3 P1 N2 C23 -142.65(15) . . . . ?
C4 P1 N2 C23 101.67(16) . . . . ?
C8 P1 N2 C23 -26.98(18) . . . . ?
C3 P1 N2 Ni1 50.05(11) . . . . ?
C4 P1 N2 Ni1 -65.63(11) . . . . ?
C8 P1 N2 Ni1 165.72(9) . . . . ?
N1 Ni1 N2 C23 156.35(11) . . . . ?
P2 Ni1 N2 C23 -6.8(2) . . . . ?
N1 Ni1 N2 P1 -33.99(11) . . . . ?
P2 Ni1 N2 P1 162.87(5) . . . . ?
N2 P1 C4 C5 -52.44(15) . . . . ?
C3 P1 C4 C5 -170.15(14) . . . . ?
C8 P1 C4 C5 75.94(15) . . . . ?
N2 P1 C4 C6 64.41(14) . . . . ?
C3 P1 C4 C6 -53.29(14) . . . . ?
C8 P1 C4 C6 -167.20(12) . . . . ?
N2 P1 C4 C7 -176.42(13) . . . . ?
C3 P1 C4 C7 65.87(15) . . . . ?
C8 P1 C4 C7 -48.04(15) . . . . ?
N2 P1 C8 C9 73.62(15) . . . . ?
C3 P1 C8 C9 -168.67(13) . . . . ?
C4 P1 C8 C9 -54.76(16) . . . . ?
N2 P1 C8 C10 -47.31(15) . . . . ?
C3 P1 C8 C10 70.40(14) . . . . ?
C4 P1 C8 C10 -175.69(12) . . . . ?
N2 P1 C8 C11 -164.50(12) . . . . ?
C3 P1 C8 C11 -46.79(15) . . . . ?
C4 P1 C8 C11 67.12(15) . . . . ?
C19 P2 C14 Si2 120.95(10) . . . . ?
C15 P2 C14 Si2 -122.49(10) . . . . ?
Ni1 P2 C14 Si2 3.54(10) . . . . ?
N1 Si2 C14 P2 -24.06(11) . . . . ?
C13 Si2 C14 P2 -147.92(11) . . . . ?
C12 Si2 C14 P2 99.37(11) . . . . ?
C14 P2 C15 C16 179.90(14) . . . . ?
C19 P2 C15 C16 -69.05(16) . . . . ?
Ni1 P2 C15 C16 62.45(16) . . . . ?
C14 P2 C15 C17 -55.6(2) . . . . ?
C19 P2 C15 C17 55.4(2) . . . . ?
Ni1 P2 C15 C17 -173.07(16) . . . . ?
C14 P2 C15 C18 63.87(14) . . . . ?
C19 P2 C15 C18 174.91(13) . . . . ?
Ni1 P2 C15 C18 -53.58(15) . . . . ?
C14 P2 C19 C22 52.23(17) . . . . ?
C15 P2 C19 C22 -59.15(18) . . . . ?
Ni1 P2 C19 C22 165.70(14) . . . . ?
C14 P2 C19 C20 177.74(13) . . . . ?
C15 P2 C19 C20 66.37(15) . . . . ?
Ni1 P2 C19 C20 -68.79(14) . . . . ?
C14 P2 C19 C21 -67.38(14) . . . . ?
C15 P2 C19 C21 -178.76(13) . . . . ?
Ni1 P2 C19 C21 46.09(14) . . . . ?
