#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:52:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179081 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/43/4304359.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_4304359
loop_
_publ_author_name
'Benjamin C. Fullmer'
'Hongjun Fan'
'Maren Pink'
'Kenneth G. Caulton'
_publ_section_title
;
O/C Bond Cleavage of CO2 by NiI
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1865
_journal_page_last               1867
_journal_paper_doi               10.1021/ic701843u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C23 H52 N Ni O2 P2 Si2'
_chemical_formula_sum            'C23 H52 N Ni O2 P2 Si2'
_chemical_formula_weight         551.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.413(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.386(2)
_cell_length_b                   14.891(3)
_cell_length_c                   18.133(3)
_cell_measurement_reflns_used    7073
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.3
_cell_volume                     3023.8(10)
_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-2004 (Burla et al., 2005)'
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
'0.30 degree frames measured for 10 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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54948
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.8837
_exptl_absorpt_correction_T_min  0.7855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         7014
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0248
_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)+(0.0311P)²+1.3324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                6187
_reflns_number_total             7014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701843u.file002.cif
_cod_data_source_block           06127
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3023.6(9)
_cod_database_code               4304359
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.066560(14) 0.269457(11) 0.296889(9) 0.01706(5) Uani 1 1 d . . .
P1 P 0.20718(3) 0.18564(2) 0.255069(18) 0.01628(7) Uani 1 1 d . A .
P2 P -0.06524(3) 0.28754(2) 0.376094(18) 0.01548(7) Uani 1 1 d . . .
Si1 Si 0.28456(3) 0.09901(2) 0.421277(19) 0.01613(8) Uani 1 1 d . . .
Si2 Si 0.14936(3) 0.23086(3) 0.50811(2) 0.02103(8) Uani 1 1 d . . .
O1 O 0.18921(8) 0.17528(7) 0.43916(5) 0.0221(2) Uani 1 1 d . . .
O2 O -0.06183(12) 0.48436(8) 0.14763(7) 0.0397(3) Uani 1 1 d . . .
N1 N 0.02216(14) 0.36030(10) 0.22018(8) 0.0408(4) Uani 1 1 d . . .
C1 C 0.43889(12) 0.12591(10) 0.46936(9) 0.0268(3) Uani 1 1 d . . .
H1A H 0.4455 0.1165 0.5234 0.040 Uiso 1 1 calc R . .
H1B H 0.4569 0.1887 0.4598 0.040 Uiso 1 1 calc R . .
H1C H 0.4956 0.0867 0.4502 0.040 Uiso 1 1 calc R . .
C2 C 0.24412(14) -0.01152(10) 0.45654(8) 0.0268(3) Uani 1 1 d . . .
H2A H 0.2545 -0.0097 0.5114 0.040 Uiso 1 1 calc R . .
H2B H 0.2958 -0.0581 0.4415 0.040 Uiso 1 1 calc R . .
H2C H 0.1606 -0.0252 0.4354 0.040 Uiso 1 1 calc R . .
C3 C 0.26337(13) 0.09089(9) 0.31640(7) 0.0229(3) Uani 1 1 d . . .
H3A H 0.3416 0.0738 0.3041 0.027 Uiso 1 1 calc R . .
H3B H 0.2087 0.0398 0.3013 0.027 Uiso 1 1 calc R . .
C4 C 0.34433(12) 0.25476(10) 0.25128(8) 0.0242(3) Uani 1 1 d D . .
C5 C 0.4466(5) 0.2107(4) 0.2171(4) 0.0347(6) Uani 0.372(4) 1 d PD A 1
H5A H 0.5155 0.2512 0.2233 0.052 Uiso 0.372(4) 1 calc PR A 1
H5B H 0.4185 0.1992 0.1635 0.052 Uiso 0.372(4) 1 calc PR A 1
H5C H 0.4701 0.1538 0.2428 0.052 Uiso 0.372(4) 1 calc PR A 1
C6 C 0.3063(9) 0.3407(6) 0.2016(5) 0.0354(9) Uani 0.372(4) 1 d PD A 1
H6A H 0.3756 0.3803 0.2034 0.053 Uiso 0.372(4) 1 calc PR A 1
H6B H 0.2432 0.3728 0.2211 0.053 Uiso 0.372(4) 1 calc PR A 1
H6C H 0.2767 0.3224 0.1497 0.053 Uiso 0.372(4) 1 calc PR A 1
C7 C 0.3945(6) 0.2880(4) 0.3291(4) 0.0303(7) Uani 0.372(4) 1 d PD A 1
H7A H 0.4526 0.3358 0.3261 0.045 Uiso 0.372(4) 1 calc PR A 1
H7B H 0.4339 0.2383 0.3593 0.045 Uiso 0.372(4) 1 calc PR A 1
H7C H 0.3296 0.3115 0.3524 0.045 Uiso 0.372(4) 1 calc PR A 1
C5D C 0.4567(3) 0.1966(2) 0.2543(2) 0.0347(6) Uani 0.628(4) 1 d P A 2
H5DA H 0.5259 0.2355 0.2535 0.052 Uiso 0.628(4) 1 calc PR A 2
H5DB H 0.4459 0.1564 0.2108 0.052 Uiso 0.628(4) 1 calc PR A 2
H5DC H 0.4698 0.1609 0.3005 0.052 Uiso 0.628(4) 1 calc PR A 2
C6D C 0.3269(4) 0.3188(3) 0.1860(3) 0.0354(9) Uani 0.628(4) 1 d P A 2
H6DA H 0.3899 0.3644 0.1941 0.053 Uiso 0.628(4) 1 calc PR A 2
H6DB H 0.2488 0.3480 0.1817 0.053 Uiso 0.628(4) 1 calc PR A 2
H6DC H 0.3305 0.2856 0.1398 0.053 Uiso 0.628(4) 1 calc PR A 2
C7D C 0.3591(4) 0.3111(2) 0.3240(2) 0.0303(7) Uani 0.628(4) 1 d P A 2
H7DA H 0.4343 0.3446 0.3302 0.045 Uiso 0.628(4) 1 calc PR A 2
H7DB H 0.3602 0.2711 0.3670 0.045 Uiso 0.628(4) 1 calc PR A 2
H7DC H 0.2923 0.3532 0.3208 0.045 Uiso 0.628(4) 1 calc PR A 2
C8 C 0.15274(13) 0.12710(9) 0.16263(7) 0.0223(3) Uani 1 1 d . . .
C9 C 0.04312(14) 0.07200(12) 0.17295(9) 0.0319(3) Uani 1 1 d . A .
H9A H 0.0090 0.0427 0.1255 0.048 Uiso 1 1 calc R . .
H9B H -0.0166 0.1118 0.1883 0.048 Uiso 1 1 calc R . .
H9C H 0.0669 0.0263 0.2116 0.048 Uiso 1 1 calc R . .
C10 C 0.1107(2) 0.19555(13) 0.10032(9) 0.0447(5) Uani 1 1 d . A .
H10A H 0.0682 0.1643 0.0558 0.067 Uiso 1 1 calc R . .
H10B H 0.1800 0.2271 0.0877 0.067 Uiso 1 1 calc R . .
H10C H 0.0570 0.2390 0.1176 0.067 Uiso 1 1 calc R . .
C11 C 0.24384(16) 0.06309(14) 0.13831(10) 0.0434(5) Uani 1 1 d . A .
H11A H 0.2061 0.0300 0.0935 0.065 Uiso 1 1 calc R . .
H11B H 0.2721 0.0206 0.1789 0.065 Uiso 1 1 calc R . .
H11C H 0.3116 0.0977 0.1270 0.065 Uiso 1 1 calc R . .
C12 C 0.25585(18) 0.32357(15) 0.53530(16) 0.0666(8) Uani 1 1 d . . .
H12A H 0.3367 0.2991 0.5496 0.100 Uiso 1 1 calc R . .
H12B H 0.2341 0.3561 0.5779 0.100 Uiso 1 1 calc R . .
H12C H 0.2533 0.3647 0.4929 0.100 Uiso 1 1 calc R . .
C13 C 0.1461(2) 0.15494(15) 0.58925(9) 0.0512(5) Uani 1 1 d . . .
H13A H 0.2261 0.1304 0.6069 0.077 Uiso 1 1 calc R . .
H13B H 0.0900 0.1056 0.5737 0.077 Uiso 1 1 calc R . .
H13C H 0.1203 0.1888 0.6299 0.077 Uiso 1 1 calc R . .
C14 C -0.00377(13) 0.27877(10) 0.47732(8) 0.0251(3) Uani 1 1 d . . .
H14A H -0.0599 0.2420 0.5004 0.030 Uiso 1 1 calc R . .
H14B H -0.0040 0.3398 0.4989 0.030 Uiso 1 1 calc R . .
C15 C -0.17169(12) 0.19013(9) 0.35803(8) 0.0207(3) Uani 1 1 d . . .
C16 C -0.27788(13) 0.19298(10) 0.39915(9) 0.0272(3) Uani 1 1 d . . .
H16A H -0.3223 0.1364 0.3909 0.041 Uiso 1 1 calc R . .
H16B H -0.3305 0.2430 0.3799 0.041 Uiso 1 1 calc R . .
H16C H -0.2488 0.2013 0.4530 0.041 Uiso 1 1 calc R . .
C17 C -0.21778(13) 0.18293(10) 0.27314(8) 0.0262(3) Uani 1 1 d . . .
H17A H -0.2646 0.1278 0.2623 0.039 Uiso 1 1 calc R . .
H17B H -0.1499 0.1815 0.2468 0.039 Uiso 1 1 calc R . .
H17C H -0.2682 0.2350 0.2562 0.039 Uiso 1 1 calc R . .
C18 C -0.09744(14) 0.10510(10) 0.38215(10) 0.0304(3) Uani 1 1 d . . .
H18A H -0.1466 0.0517 0.3678 0.046 Uiso 1 1 calc R . .
H18B H -0.0706 0.1057 0.4366 0.046 Uiso 1 1 calc R . .
H18C H -0.0278 0.1038 0.3573 0.046 Uiso 1 1 calc R . .
C19 C -0.14902(12) 0.39778(9) 0.37191(7) 0.0193(3) Uani 1 1 d . . .
C20 C -0.23694(12) 0.40738(9) 0.29744(8) 0.0231(3) Uani 1 1 d . . .
H20A H -0.2658 0.4694 0.2917 0.035 Uiso 1 1 calc R . .
H20B H -0.3047 0.3667 0.2973 0.035 Uiso 1 1 calc R . .
H20C H -0.1965 0.3921 0.2558 0.035 Uiso 1 1 calc R . .
C21 C -0.21708(14) 0.41370(10) 0.43658(8) 0.0273(3) Uani 1 1 d . . .
H21A H -0.2585 0.4716 0.4295 0.041 Uiso 1 1 calc R . .
H21B H -0.1606 0.4141 0.4843 0.041 Uiso 1 1 calc R . .
H21C H -0.2755 0.3655 0.4372 0.041 Uiso 1 1 calc R . .
C22 C -0.05240(14) 0.47048(10) 0.37534(9) 0.0294(3) Uani 1 1 d . . .
H22A H -0.0897 0.5300 0.3731 0.044 Uiso 1 1 calc R . .
H22B H -0.0110 0.4632 0.3328 0.044 Uiso 1 1 calc R . .
H22C H 0.0051 0.4646 0.4223 0.044 Uiso 1 1 calc R . .
C23 C -0.01875(13) 0.42113(10) 0.18457(8) 0.0260(3) 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'
O O 0.0106 0.0060 '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
N1 Ni1 P1 104.61(4) . . ?
N1 Ni1 P2 104.72(4) . . ?
P1 Ni1 P2 149.745(14) . . ?
C3 P1 C4 103.97(7) . . ?
C3 P1 C8 101.82(6) . . ?
C4 P1 C8 111.15(7) . . ?
C3 P1 Ni1 114.20(5) . . ?
C4 P1 Ni1 110.62(5) . . ?
C8 P1 Ni1 114.34(5) . . ?
C14 P2 C15 103.60(7) . . ?
C14 P2 C19 101.47(6) . . ?
C15 P2 C19 110.96(6) . . ?
C14 P2 Ni1 116.40(5) . . ?
C15 P2 Ni1 106.07(5) . . ?
C19 P2 Ni1 117.57(4) . . ?
O1 Si1 C2 109.35(6) . . ?
O1 Si1 C1 111.14(6) . . ?
C2 Si1 C1 107.60(7) . . ?
O1 Si1 C3 106.01(6) . . ?
C2 Si1 C3 107.33(6) . . ?
C1 Si1 C3 115.26(7) . . ?
O1 Si2 C12 108.92(9) . . ?
O1 Si2 C13 110.25(7) . . ?
C12 Si2 C13 110.46(13) . . ?
O1 Si2 C14 109.74(6) . . ?
C12 Si2 C14 109.02(9) . . ?
C13 Si2 C14 108.44(8) . . ?
Si2 O1 Si1 141.93(6) . . ?
C23 N1 Ni1 165.84(13) . . ?
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 122.04(7) . . ?
P1 C3 H3A 106.8 . . ?
Si1 C3 H3A 106.8 . . ?
P1 C3 H3B 106.8 . . ?
Si1 C3 H3B 106.8 . . ?
H3A C3 H3B 106.7 . . ?
C6D C4 C7 120.1(3) . . ?
C6D C4 C5D 112.1(2) . . ?
C7 C4 C5D 88.8(3) . . ?
C6D C4 C7D 107.8(2) . . ?
C7 C4 C7D 19.7(2) . . ?
C5D C4 C7D 108.27(19) . . ?
C6D C4 C5 87.5(3) . . ?
C7 C4 C5 109.1(3) . . ?
C5D C4 C5 25.97(19) . . ?
C7D C4 C5 126.4(3) . . ?
C6D C4 C6 19.0(3) . . ?
C7 C4 C6 106.6(4) . . ?
C5D C4 C6 128.1(3) . . ?
C7D C4 C6 91.3(3) . . ?
C5 C4 C6 105.2(3) . . ?
C6D C4 P1 112.5(2) . . ?
C7 C4 P1 108.8(3) . . ?
C5D C4 P1 112.40(14) . . ?
C7D C4 P1 103.22(17) . . ?
C5 C4 P1 117.9(2) . . ?
C6 C4 P1 108.7(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
C4 C5D H5DA 109.5 . . ?
C4 C5D H5DB 109.5 . . ?
H5DA C5D H5DB 109.5 . . ?
C4 C5D H5DC 109.5 . . ?
H5DA C5D H5DC 109.5 . . ?
H5DB C5D H5DC 109.5 . . ?
C4 C6D H6DA 109.5 . . ?
C4 C6D H6DB 109.5 . . ?
H6DA C6D H6DB 109.5 . . ?
C4 C6D H6DC 109.5 . . ?
H6DA C6D H6DC 109.5 . . ?
H6DB C6D H6DC 109.5 . . ?
C4 C7D H7DA 109.5 . . ?
C4 C7D H7DB 109.5 . . ?
H7DA C7D H7DB 109.5 . . ?
C4 C7D H7DC 109.5 . . ?
H7DA C7D H7DC 109.5 . . ?
H7DB C7D H7DC 109.5 . . ?
C11 C8 C10 109.84(14) . . ?
C11 C8 C9 108.10(13) . . ?
C10 C8 C9 107.06(13) . . ?
C11 C8 P1 114.31(10) . . ?
C10 C8 P1 110.82(11) . . ?
C9 C8 P1 106.38(9) . . ?
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 119.22(8) . . ?
P2 C14 H14A 107.5 . . ?
Si2 C14 H14A 107.5 . . ?
P2 C14 H14B 107.5 . . ?
Si2 C14 H14B 107.5 . . ?
H14A C14 H14B 107.0 . . ?
C16 C15 C17 109.43(12) . . ?
C16 C15 C18 108.99(12) . . ?
C17 C15 C18 107.29(12) . . ?
C16 C15 P2 115.75(10) . . ?
C17 C15 P2 108.71(9) . . ?
C18 C15 P2 106.32(9) . . ?
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 . . ?
C20 C19 C21 108.56(11) . . ?
C20 C19 C22 108.56(12) . . ?
C21 C19 C22 108.45(12) . . ?
C20 C19 P2 111.08(9) . . ?
C21 C19 P2 115.04(9) . . ?
C22 C19 P2 104.92(9) . . ?
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 . . ?
N1 C23 O2 179.68(19) . . ?
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 1.9407(13) . ?
Ni1 P1 2.2660(4) . ?
Ni1 P2 2.2730(5) . ?
P1 C3 1.8383(13) . ?
P1 C4 1.8819(15) . ?
P1 C8 1.8916(14) . ?
P2 C14 1.8471(14) . ?
P2 C15 1.8806(14) . ?
P2 C19 1.8931(13) . ?
Si1 O1 1.6435(10) . ?
Si1 C2 1.8536(15) . ?
Si1 C1 1.8585(15) . ?
Si1 C3 1.8771(14) . ?
Si2 O1 1.6306(10) . ?
Si2 C12 1.845(2) . ?
Si2 C13 1.8612(19) . ?
Si2 C14 1.8732(15) . ?
O2 C23 1.2070(18) . ?
N1 C23 1.160(2) . ?
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 C6D 1.504(5) . ?
C4 C7 1.506(7) . ?
C4 C5D 1.537(3) . ?
C4 C7D 1.546(4) . ?
C4 C5 1.560(5) . ?
C4 C6 1.579(9) . ?
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 . ?
C5D H5DA 0.9800 . ?
C5D H5DB 0.9800 . ?
C5D H5DC 0.9800 . ?
C6D H6DA 0.9800 . ?
C6D H6DB 0.9800 . ?
C6D H6DC 0.9800 . ?
C7D H7DA 0.9800 . ?
C7D H7DB 0.9800 . ?
C7D H7DC 0.9800 . ?
C8 C11 1.531(2) . ?
C8 C10 1.533(2) . ?
C8 C9 1.533(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 1.5315(19) . ?
C15 C17 1.538(2) . ?
C15 C18 1.5413(19) . ?
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 C20 1.5354(19) . ?
C19 C21 1.5363(19) . ?
C19 C22 1.5367(19) . ?
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
N1 Ni1 P1 C3 -178.35(8) . . . . ?
P2 Ni1 P1 C3 -12.81(6) . . . . ?
N1 Ni1 P1 C4 64.78(8) . . . . ?
P2 Ni1 P1 C4 -129.68(5) . . . . ?
N1 Ni1 P1 C8 -61.61(7) . . . . ?
P2 Ni1 P1 C8 103.93(6) . . . . ?
N1 Ni1 P2 C14 -138.76(8) . . . . ?
P1 Ni1 P2 C14 55.71(7) . . . . ?
N1 Ni1 P2 C15 106.65(7) . . . . ?
P1 Ni1 P2 C15 -58.88(5) . . . . ?
N1 Ni1 P2 C19 -18.12(7) . . . . ?
P1 Ni1 P2 C19 176.35(5) . . . . ?
C12 Si2 O1 Si1 79.03(15) . . . . ?
C13 Si2 O1 Si1 -42.32(14) . . . . ?
C14 Si2 O1 Si1 -161.70(11) . . . . ?
C2 Si1 O1 Si2 70.35(12) . . . . ?
C1 Si1 O1 Si2 -48.29(13) . . . . ?
C3 Si1 O1 Si2 -174.23(11) . . . . ?
P1 Ni1 N1 C23 -175.9(7) . . . . ?
P2 Ni1 N1 C23 11.5(7) . . . . ?
C4 P1 C3 Si1 84.29(10) . . . . ?
C8 P1 C3 Si1 -160.12(9) . . . . ?
Ni1 P1 C3 Si1 -36.35(11) . . . . ?
O1 Si1 C3 P1 26.78(11) . . . . ?
C2 Si1 C3 P1 143.57(9) . . . . ?
C1 Si1 C3 P1 -96.60(10) . . . . ?
C3 P1 C4 C6D 161.83(19) . . . . ?
C8 P1 C4 C6D 53.0(2) . . . . ?
Ni1 P1 C4 C6D -75.1(2) . . . . ?
C3 P1 C4 C7 -62.5(3) . . . . ?
C8 P1 C4 C7 -171.4(2) . . . . ?
Ni1 P1 C4 C7 60.5(3) . . . . ?
C3 P1 C4 C5D 34.18(18) . . . . ?
C8 P1 C4 C5D -74.65(18) . . . . ?
Ni1 P1 C4 C5D 157.20(17) . . . . ?
C3 P1 C4 C7D -82.25(16) . . . . ?
C8 P1 C4 C7D 168.92(15) . . . . ?
Ni1 P1 C4 C7D 40.77(15) . . . . ?
C3 P1 C4 C5 62.3(3) . . . . ?
C8 P1 C4 C5 -46.5(3) . . . . ?
Ni1 P1 C4 C5 -174.7(3) . . . . ?
C3 P1 C4 C6 -178.2(3) . . . . ?
C8 P1 C4 C6 72.9(3) . . . . ?
Ni1 P1 C4 C6 -55.2(3) . . . . ?
C3 P1 C8 C11 -50.47(14) . . . . ?
C4 P1 C8 C11 59.74(14) . . . . ?
Ni1 P1 C8 C11 -174.14(11) . . . . ?
C3 P1 C8 C10 -175.23(12) . . . . ?
C4 P1 C8 C10 -65.02(13) . . . . ?
Ni1 P1 C8 C10 61.10(12) . . . . ?
C3 P1 C8 C9 68.74(11) . . . . ?
C4 P1 C8 C9 178.96(10) . . . . ?
Ni1 P1 C8 C9 -54.93(10) . . . . ?
C15 P2 C14 Si2 102.19(10) . . . . ?
C19 P2 C14 Si2 -142.69(9) . . . . ?
Ni1 P2 C14 Si2 -13.79(11) . . . . ?
O1 Si2 C14 P2 -17.59(11) . . . . ?
C12 Si2 C14 P2 101.62(13) . . . . ?
C13 Si2 C14 P2 -138.07(10) . . . . ?
C14 P2 C15 C16 63.30(11) . . . . ?
C19 P2 C15 C16 -44.86(12) . . . . ?
Ni1 P2 C15 C16 -173.62(9) . . . . ?
C14 P2 C15 C17 -173.10(9) . . . . ?
C19 P2 C15 C17 78.74(10) . . . . ?
Ni1 P2 C15 C17 -50.02(9) . . . . ?
C14 P2 C15 C18 -57.87(11) . . . . ?
C19 P2 C15 C18 -166.03(10) . . . . ?
Ni1 P2 C15 C18 65.21(10) . . . . ?
C14 P2 C19 C20 -163.95(10) . . . . ?
C15 P2 C19 C20 -54.40(11) . . . . ?
Ni1 P2 C19 C20 67.90(10) . . . . ?
C14 P2 C19 C21 -40.13(12) . . . . ?
C15 P2 C19 C21 69.42(12) . . . . ?
Ni1 P2 C19 C21 -168.28(9) . . . . ?
C14 P2 C19 C22 78.95(10) . . . . ?
C15 P2 C19 C22 -171.51(9) . . . . ?
Ni1 P2 C19 C22 -49.21(10) . . . . ?
Ni1 N1 C23 O2 -37(45) . . . . ?
