#------------------------------------------------------------------------------
#$Date: 2025-03-04 07:22:14 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/82/7718239.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_7718239
loop_
_publ_author_name
'Martín, M Trinidad'
'Carrasco, Carlos J.'
'Santamaría, Nazaret'
'Maya, Celia'
'Prieto, Auxiliadora'
'Galindo, Agustín'
'Nicasio, M. Carmen'
_publ_section_title
;
 Low-coordinate bis-phosphine and monophosphine Ni(0) complexes: synthesis
 and reactivity in C-S cross-coupling.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2645
_journal_page_last               2653
_journal_paper_doi               10.1039/d4dt03375b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C28 H37 Ni O P Si2'
_chemical_formula_sum            'C28 H37 Ni O P Si2'
_chemical_formula_weight         535.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-11-22
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-25 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.859(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.534(2)
_cell_length_b                   9.7686(7)
_cell_length_c                   21.7530(18)
_cell_measurement_reflns_used    3060
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.69
_cell_measurement_theta_min      2.45
_cell_volume                     5647.5(8)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13264
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         22.101
_diffrn_reflns_theta_min         1.558
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.5485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1017 before and 0.0310 after correction.
The Ratio of minimum to maximum transmission is 0.7365.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       prism
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         6349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0463P)²+8.9935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3930
_reflns_number_total             6349
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03375b3.cif
_cod_data_source_block           5
_cod_database_code               7718239
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.957
_shelx_estimated_absorpt_t_min   0.901
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C22(H22), C27(H27)
1.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
1.c X=CH2 refined with riding coordinates:
 C21(H21A,H21B), C28(H28A,H28B)
1.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.08089(2) 0.71154(4) 0.10084(2) 0.03767(14) Uani 1 1 d . . . . .
P1 P 0.13602(3) 0.87347(9) 0.14071(5) 0.0381(2) Uani 1 1 d . . . . .
Si1 Si 0.04488(3) 0.47400(10) 0.17210(5) 0.0432(2) Uani 1 1 d . . . . .
Si2 Si -0.03012(3) 0.68241(11) 0.08785(6) 0.0462(3) Uani 1 1 d . . . . .
O1 O -0.01194(8) 0.5377(2) 0.13069(13) 0.0477(6) Uani 1 1 d . . . . .
C1 C 0.20287(12) 0.8390(3) 0.15917(18) 0.0384(8) Uani 1 1 d . . . . .
C2 C 0.24312(12) 0.8254(3) 0.22490(17) 0.0369(7) Uani 1 1 d . . . . .
C3 C 0.29232(13) 0.8091(3) 0.2317(2) 0.0458(9) Uani 1 1 d . . . . .
H3 H 0.318916 0.802184 0.275110 0.055 Uiso 1 1 calc R U . . .
C4 C 0.30175(13) 0.8031(4) 0.1753(2) 0.0501(9) Uani 1 1 d . . . . .
H4 H 0.334620 0.793700 0.180710 0.060 Uiso 1 1 calc R U . . .
C5 C 0.26296(13) 0.8110(3) 0.1111(2) 0.0469(9) Uani 1 1 d . . . . .
H5 H 0.269725 0.805575 0.073229 0.056 Uiso 1 1 calc R U . . .
C6 C 0.21327(12) 0.8272(3) 0.10164(18) 0.0390(8) Uani 1 1 d . . . . .
C7 C 0.23850(12) 0.8236(3) 0.29032(18) 0.0405(8) Uani 1 1 d . . . . .
C8 C 0.24814(13) 0.9407(4) 0.3311(2) 0.0490(9) Uani 1 1 d . . . . .
H8 H 0.256492 1.022069 0.316258 0.059 Uiso 1 1 calc R U . . .
C9 C 0.24546(17) 0.9378(5) 0.3927(2) 0.0680(12) Uani 1 1 d . . . . .
H9 H 0.252137 1.016308 0.419442 0.082 Uiso 1 1 calc R U . . .
C10 C 0.2328(2) 0.8174(5) 0.4145(2) 0.0815(15) Uani 1 1 d . . . . .
H10 H 0.229615 0.815500 0.455207 0.098 Uiso 1 1 calc R U . . .
C11 C 0.22496(18) 0.7005(4) 0.3763(2) 0.0716(13) Uani 1 1 d . . . . .
H11 H 0.217090 0.619192 0.391647 0.086 Uiso 1 1 calc R U . . .
C12 C 0.22861(14) 0.7026(4) 0.3154(2) 0.0519(9) Uani 1 1 d . . . . .
H12 H 0.224407 0.621876 0.290860 0.062 Uiso 1 1 calc R U . . .
C13 C 0.17435(13) 0.8290(4) 0.02966(19) 0.0434(8) Uani 1 1 d . . . . .
C14 C 0.14006(13) 0.7232(4) 0.0021(2) 0.0501(9) Uani 1 1 d . . . . .
H14 H 0.140226 0.650950 0.030046 0.060 Uiso 1 1 calc R U . . .
C15 C 0.10569(15) 0.7227(5) -0.0658(2) 0.0629(11) Uani 1 1 d . . . . .
H15 H 0.082988 0.650806 -0.083186 0.076 Uiso 1 1 calc R U . . .
C16 C 0.10504(15) 0.8290(5) -0.1080(2) 0.0618(11) Uani 1 1 d . . . . .
H16 H 0.081490 0.829569 -0.153523 0.074 Uiso 1 1 calc R U . . .
C17 C 0.13900(16) 0.9336(5) -0.0828(2) 0.0679(12) Uani 1 1 d . . . . .
H17 H 0.138869 1.004672 -0.111287 0.082 Uiso 1 1 calc R U . . .
C18 C 0.17351(14) 0.9332(4) -0.0149(2) 0.0551(10) Uani 1 1 d . . . . .
H18 H 0.196776 1.004014 0.001655 0.066 Uiso 1 1 calc R U . . .
C19 C 0.13354(13) 0.9353(4) 0.2186(2) 0.0529(10) Uani 1 1 d . . . . .
H19A H 0.156220 1.011007 0.236828 0.079 Uiso 1 1 calc R U . . .
H19B H 0.143182 0.862841 0.251752 0.079 Uiso 1 1 calc R U . . .
H19C H 0.099916 0.964329 0.208182 0.079 Uiso 1 1 calc R U . . .
C20 C 0.12569(14) 1.0379(4) 0.0963(2) 0.0556(10) Uani 1 1 d . . . . .
H20A H 0.097008 1.082504 0.097155 0.083 Uiso 1 1 calc R U . . .
H20B H 0.119767 1.022825 0.049786 0.083 Uiso 1 1 calc R U . . .
H20C H 0.154888 1.094674 0.118661 0.083 Uiso 1 1 calc R U . . .
C21 C 0.13043(12) 0.5707(4) 0.1565(2) 0.0491(9) Uani 1 1 d . . . . .
H21A H 0.145056 0.590662 0.202936 0.059 Uiso 1 1 calc R U . . .
H21B H 0.147846 0.588744 0.130621 0.059 Uiso 1 1 calc R U . . .
C22 C 0.08238(12) 0.5136(3) 0.12563(19) 0.0428(8) Uani 1 1 d . . . . .
H22 H 0.077203 0.450115 0.088247 0.051 Uiso 1 1 calc R U . . .
C23 C 0.07518(15) 0.5474(5) 0.2593(2) 0.0637(11) Uani 1 1 d . . . . .
H23A H 0.077263 0.645061 0.256407 0.096 Uiso 1 1 calc R U . . .
H23B H 0.108415 0.510105 0.283346 0.096 Uiso 1 1 calc R U . . .
H23C H 0.055575 0.525008 0.283377 0.096 Uiso 1 1 calc R U . . .
C24 C 0.03749(15) 0.2861(4) 0.1768(2) 0.0638(12) Uani 1 1 d . . . . .
H24A H 0.018154 0.267302 0.201699 0.096 Uiso 1 1 calc R U . . .
H24B H 0.070051 0.244334 0.199766 0.096 Uiso 1 1 calc R U . . .
H24C H 0.020431 0.249438 0.131483 0.096 Uiso 1 1 calc R U . . .
C25 C -0.02031(17) 0.8270(4) 0.1472(2) 0.0696(12) Uani 1 1 d . . . . .
H25A H -0.039948 0.812792 0.172030 0.104 Uiso 1 1 calc R U . . .
H25B H -0.030553 0.910711 0.121662 0.104 Uiso 1 1 calc R U . . .
H25C H 0.014664 0.832602 0.178627 0.104 Uiso 1 1 calc R U . . .
C26 C -0.09898(13) 0.6628(4) 0.0329(2) 0.0614(11) Uani 1 1 d . . . . .
H26A H -0.104426 0.591839 -0.000089 0.092 Uiso 1 1 calc R U . . .
H26B H -0.112430 0.747469 0.009786 0.092 Uiso 1 1 calc R U . . .
H26C H -0.115523 0.638899 0.060891 0.092 Uiso 1 1 calc R U . . .
C27 C 0.00647(12) 0.7101(4) 0.03853(19) 0.0467(9) Uani 1 1 d . . . . .
H27 H -0.003610 0.653463 -0.002521 0.056 Uiso 1 1 calc R U . . .
C28 C 0.02803(12) 0.8363(4) 0.0361(2) 0.0536(10) Uani 1 1 d . . . . .
H28A H 0.024210 0.910810 0.059997 0.064 Uiso 1 1 calc R U . . .
H28B H 0.046195 0.845601 0.010530 0.064 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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'
Ni Ni 0.3180 0.7278 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0532 0.0436 '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
C21 Ni1 P1 92.10(11) . . ?
C21 Ni1 C22 40.89(13) . . ?
C21 Ni1 C27 134.50(14) . . ?
C21 Ni1 C28 173.15(17) . . ?
C22 Ni1 P1 132.39(10) . . ?
C22 Ni1 C27 93.65(14) . . ?
C27 Ni1 P1 133.15(11) . . ?
C28 Ni1 P1 93.26(11) . . ?
C28 Ni1 C22 134.24(14) . . ?
C28 Ni1 C27 40.79(14) . . ?
C1 P1 Ni1 119.71(11) . . ?
C19 P1 Ni1 106.58(13) . . ?
C19 P1 C1 109.04(16) . . ?
C20 P1 Ni1 120.49(13) . . ?
C20 P1 C1 100.89(16) . . ?
C20 P1 C19 97.73(19) . . ?
O1 Si1 C22 109.60(14) . . ?
O1 Si1 C23 109.69(16) . . ?
O1 Si1 C24 106.75(16) . . ?
C22 Si1 C23 110.13(18) . . ?
C22 Si1 C24 110.63(18) . . ?
C23 Si1 C24 110.0(2) . . ?
O1 Si2 C25 110.32(18) . . ?
O1 Si2 C26 105.61(16) . . ?
O1 Si2 C27 108.99(14) . . ?
C25 Si2 C26 108.7(2) . . ?
C27 Si2 C25 109.91(19) . . ?
C27 Si2 C26 113.22(18) . . ?
Si1 O1 Si2 129.64(15) . . ?
C2 C1 P1 125.4(3) . . ?
C2 C1 C6 118.4(3) . . ?
C6 C1 P1 116.2(2) . . ?
C1 C2 C7 125.6(3) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 C7 114.8(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C13 124.3(3) . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 C13 115.9(3) . . ?
C8 C7 C2 121.2(3) . . ?
C12 C7 C2 120.7(3) . . ?
C12 C7 C8 117.9(4) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.7(4) . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C6 122.0(3) . . ?
C14 C13 C18 117.0(4) . . ?
C18 C13 C6 120.7(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.5(4) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.2 . . ?
C17 C18 C13 121.7(4) . . ?
C17 C18 H18 119.2 . . ?
P1 C19 H19A 109.5 . . ?
P1 C19 H19B 109.5 . . ?
P1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P1 C20 H20A 109.5 . . ?
P1 C20 H20B 109.5 . . ?
P1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Ni1 C21 H21A 112.7 . . ?
Ni1 C21 H21B 87.4 . . ?
H21A C21 H21B 120.0 . . ?
C22 C21 Ni1 70.10(19) . . ?
C22 C21 H21A 120.0 . . ?
C22 C21 H21B 120.0 . . ?
Ni1 C22 H22 114.2 . . ?
Si1 C22 Ni1 113.80(17) . . ?
Si1 C22 H22 114.2 . . ?
C21 C22 Ni1 69.0(2) . . ?
C21 C22 Si1 123.4(3) . . ?
C21 C22 H22 114.2 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Ni1 C27 H27 115.2 . . ?
Si2 C27 Ni1 110.69(18) . . ?
Si2 C27 H27 115.2 . . ?
C28 C27 Ni1 68.82(19) . . ?
C28 C27 Si2 122.9(3) . . ?
C28 C27 H27 115.2 . . ?
Ni1 C28 H28A 109.4 . . ?
Ni1 C28 H28B 90.2 . . ?
C27 C28 Ni1 70.4(2) . . ?
C27 C28 H28A 120.0 . . ?
C27 C28 H28B 120.0 . . ?
H28A C28 H28B 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P1 2.1619(9) . ?
Ni1 C21 1.989(3) . ?
Ni1 C22 2.003(3) . ?
Ni1 C27 2.017(3) . ?
Ni1 C28 1.997(3) . ?
P1 C1 1.866(3) . ?
P1 C19 1.831(4) . ?
P1 C20 1.830(4) . ?
Si1 O1 1.642(2) . ?
Si1 C22 1.837(4) . ?
Si1 C23 1.853(4) . ?
Si1 C24 1.857(4) . ?
Si2 O1 1.649(2) . ?
Si2 C25 1.849(5) . ?
Si2 C26 1.866(4) . ?
Si2 C27 1.845(4) . ?
C1 C2 1.412(5) . ?
C1 C6 1.418(5) . ?
C2 C3 1.404(5) . ?
C2 C7 1.488(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(5) . ?
C6 C13 1.484(5) . ?
C7 C8 1.399(5) . ?
C7 C12 1.386(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.372(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(5) . ?
C13 C18 1.398(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.367(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(6) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9300 . ?
C21 H21B 0.9300 . ?
C21 C22 1.394(5) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.399(5) . ?
C28 H28A 0.9300 . ?
C28 H28B 0.9300 . ?
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
Ni1 P1 C1 C2 -106.8(3) . . . . ?
Ni1 P1 C1 C6 73.8(3) . . . . ?
Ni1 C21 C22 Si1 -105.4(3) . . . . ?
P1 C1 C2 C3 -175.5(2) . . . . ?
P1 C1 C2 C7 5.8(5) . . . . ?
P1 C1 C6 C5 175.5(2) . . . . ?
P1 C1 C6 C13 -5.2(4) . . . . ?
Si2 C27 C28 Ni1 101.6(3) . . . . ?
O1 Si1 C22 Ni1 50.7(2) . . . . ?
O1 Si1 C22 C21 130.4(3) . . . . ?
O1 Si2 C27 Ni1 -57.2(2) . . . . ?
O1 Si2 C27 C28 -134.7(3) . . . . ?
C1 C2 C3 C4 -1.5(5) . . . . ?
C1 C2 C7 C8 -99.2(4) . . . . ?
C1 C2 C7 C12 86.2(4) . . . . ?
C1 C6 C13 C14 -68.6(5) . . . . ?
C1 C6 C13 C18 116.7(4) . . . . ?
C2 C1 C6 C5 -4.0(5) . . . . ?
C2 C1 C6 C13 175.3(3) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C2 C7 C8 C9 -177.8(3) . . . . ?
C2 C7 C12 C11 179.2(4) . . . . ?
C3 C2 C7 C8 82.1(4) . . . . ?
C3 C2 C7 C12 -92.5(4) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C4 C5 C6 C1 1.6(5) . . . . ?
C4 C5 C6 C13 -177.7(3) . . . . ?
C5 C6 C13 C14 110.7(4) . . . . ?
C5 C6 C13 C18 -64.0(5) . . . . ?
C6 C1 C2 C3 3.9(5) . . . . ?
C6 C1 C2 C7 -174.7(3) . . . . ?
C6 C13 C14 C15 -176.7(4) . . . . ?
C6 C13 C18 C17 177.1(4) . . . . ?
C7 C2 C3 C4 177.3(3) . . . . ?
C7 C8 C9 C10 -0.3(6) . . . . ?
C8 C7 C12 C11 4.5(5) . . . . ?
C8 C9 C10 C11 2.6(7) . . . . ?
C9 C10 C11 C12 -1.3(8) . . . . ?
C10 C11 C12 C7 -2.3(7) . . . . ?
C12 C7 C8 C9 -3.1(5) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C14 C13 C18 C17 2.2(6) . . . . ?
C14 C15 C16 C17 1.2(7) . . . . ?
C15 C16 C17 C18 -0.8(7) . . . . ?
C16 C17 C18 C13 -0.9(7) . . . . ?
C18 C13 C14 C15 -1.8(6) . . . . ?
C19 P1 C1 C2 16.2(3) . . . . ?
C19 P1 C1 C6 -163.2(3) . . . . ?
C20 P1 C1 C2 118.4(3) . . . . ?
C20 P1 C1 C6 -61.0(3) . . . . ?
C22 Si1 O1 Si2 -37.0(3) . . . . ?
C23 Si1 O1 Si2 84.0(3) . . . . ?
C23 Si1 C22 Ni1 -70.1(2) . . . . ?
C23 Si1 C22 C21 9.7(3) . . . . ?
C24 Si1 O1 Si2 -156.8(2) . . . . ?
C24 Si1 C22 Ni1 168.13(19) . . . . ?
C24 Si1 C22 C21 -112.1(3) . . . . ?
C25 Si2 O1 Si1 -79.9(3) . . . . ?
C25 Si2 C27 Ni1 63.8(2) . . . . ?
C25 Si2 C27 C28 -13.7(3) . . . . ?
C26 Si2 O1 Si1 162.8(2) . . . . ?
C26 Si2 C27 Ni1 -174.38(18) . . . . ?
C26 Si2 C27 C28 108.1(3) . . . . ?
C27 Si2 O1 Si1 40.9(3) . . . . ?
