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#$Date: 2023-01-12 12:25:36 +0200 (Thu, 12 Jan 2023) $
#$Revision: 280303 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/64/8106453.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_8106453
loop_
_publ_author_name
'Cai, Yan'
_publ_section_title
;
 Crystal structure of
 catena-poly-{aqua-[μ2-1,2-bis((1H-imidazol-1-yl)methyl)benzene-κ2
 N:N′]-[μ2-4,4′-(dimethylsilanediyl)dibenzato-κ3
 O,O′:O′]nickel(II)}, C30H30N4NiO5Si
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              121
_journal_page_last               123
_journal_paper_doi               10.1515/ncrs-2016-0179
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C30 H30 N4 Ni O5 Si'
_chemical_formula_sum            'C30 H30 N4 Ni O5 Si'
_chemical_formula_weight         613.38
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                114.8630(10)
_cell_angle_beta                 90.8960(10)
_cell_angle_gamma                105.3700(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6296(4)
_cell_length_b                   12.9969(6)
_cell_length_c                   14.8944(6)
_cell_measurement_reflns_used    7174
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      1.69
_cell_volume                     1445.99(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008) [9]'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0116
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10869
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         7174
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0272
_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)+(0.0439P)²+0.4466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                6422
_reflns_number_total             7174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0179_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        1445.98(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106453
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 0.91861(2) 0.271119(15) 0.455089(12) 0.01014(6) Uani 1 1 d . . .
Si1 Si 0.74816(5) -0.42576(3) -0.08392(3) 0.01331(9) Uani 1 1 d . . .
C1 C 0.15212(16) -0.62165(12) -0.41088(10) 0.0125(3) Uani 1 1 d . . .
C2 C 0.29241(16) -0.56832(12) -0.32821(10) 0.0129(3) Uani 1 1 d . . .
C3 C 0.32617(17) -0.45372(13) -0.25184(10) 0.0141(3) Uani 1 1 d . . .
H3 H 0.2599 -0.4072 -0.2502 0.017 Uiso 1 1 calc R . .
C4 C 0.45992(17) -0.40835(13) -0.17730(10) 0.0147(3) Uani 1 1 d . . .
H4 H 0.4817 -0.3315 -0.1266 0.018 Uiso 1 1 calc R . .
C5 C 0.56162(17) -0.47649(13) -0.17761(10) 0.0138(3) Uani 1 1 d . . .
C6 C 0.52436(19) -0.59192(14) -0.25503(11) 0.0192(3) Uani 1 1 d . . .
H6 H 0.5898 -0.6390 -0.2568 0.023 Uiso 1 1 calc R . .
C7 C 0.39198(18) -0.63757(13) -0.32913(11) 0.0181(3) Uani 1 1 d . . .
H7 H 0.3695 -0.7146 -0.3796 0.022 Uiso 1 1 calc R . .
C8 C 0.7249(2) -0.53340(14) -0.02896(12) 0.0239(3) Uani 1 1 d . . .
H8A H 0.6329 -0.5324 0.0065 0.036 Uiso 1 1 calc R . .
H8B H 0.8211 -0.5113 0.0164 0.036 Uiso 1 1 calc R . .
H8C H 0.7087 -0.6119 -0.0815 0.036 Uiso 1 1 calc R . .
C9 C 0.92672(19) -0.42755(15) -0.15290(12) 0.0224(3) Uani 1 1 d . . .
H9A H 0.9117 -0.5064 -0.2045 0.034 Uiso 1 1 calc R . .
H9B H 1.0234 -0.4036 -0.1073 0.034 Uiso 1 1 calc R . .
H9C H 0.9370 -0.3736 -0.1824 0.034 Uiso 1 1 calc R . .
C10 C 0.77667(17) -0.27222(13) 0.01687(10) 0.0143(3) Uani 1 1 d . . .
C11 C 0.73666(19) -0.24839(14) 0.11323(11) 0.0200(3) Uani 1 1 d . . .
H11 H 0.6888 -0.3113 0.1281 0.024 Uiso 1 1 calc R . .
C12 C 0.76739(19) -0.13205(14) 0.18703(11) 0.0198(3) Uani 1 1 d . . .
H12 H 0.7423 -0.1181 0.2508 0.024 Uiso 1 1 calc R . .
C13 C 0.83572(17) -0.03656(13) 0.16537(10) 0.0141(3) Uani 1 1 d . . .
C14 C 0.87288(19) -0.05917(13) 0.07001(11) 0.0178(3) Uani 1 1 d . . .
H14 H 0.9161 0.0039 0.0544 0.021 Uiso 1 1 calc R . .
C15 C 0.84622(19) -0.17490(13) -0.00244(11) 0.0184(3) Uani 1 1 d . . .
H15 H 0.8753 -0.1880 -0.0653 0.022 Uiso 1 1 calc R . .
C16 C 0.87688(17) 0.09166(13) 0.24259(10) 0.0139(3) Uani 1 1 d . . .
C17 C 0.2514(2) -0.16395(15) 0.07701(12) 0.0262(3) Uani 1 1 d . . .
H17 H 0.2368 -0.2428 0.0322 0.031 Uiso 1 1 calc R . .
C18 C 0.3126(2) -0.07441(16) 0.04802(12) 0.0254(3) Uani 1 1 d . . .
H18 H 0.3405 -0.0927 -0.0158 0.031 Uiso 1 1 calc R . .
C19 C 0.33183(19) 0.04252(14) 0.11508(12) 0.0199(3) Uani 1 1 d . . .
H19 H 0.3734 0.1026 0.0958 0.024 Uiso 1 1 calc R . .
C20 C 0.29007(16) 0.07176(13) 0.21084(11) 0.0146(3) Uani 1 1 d . . .
C21 C 0.23154(17) -0.01862(13) 0.24064(11) 0.0162(3) Uani 1 1 d . . .
C22 C 0.2117(2) -0.13622(14) 0.17260(12) 0.0225(3) Uani 1 1 d . . .
H22 H 0.1714 -0.1968 0.1916 0.027 Uiso 1 1 calc R . .
C23 C 0.1863(2) 0.01118(14) 0.34469(12) 0.0198(3) Uani 1 1 d . . .
H23A H 0.2475 0.0926 0.3893 0.024 Uiso 1 1 calc R . .
H23B H 0.0718 0.0054 0.3427 0.024 Uiso 1 1 calc R . .
C24 C 0.11638(18) -0.12406(13) 0.42820(11) 0.0165(3) Uani 1 1 d . . .
H24 H 0.0100 -0.1218 0.4338 0.020 Uiso 1 1 calc R . .
C25 C 0.36338(19) -0.09236(15) 0.39089(12) 0.0217(3) Uani 1 1 d . . .
H25 H 0.4575 -0.0657 0.3674 0.026 Uiso 1 1 calc R . .
C26 C 0.34074(18) -0.16325(14) 0.43850(12) 0.0193(3) Uani 1 1 d . . .
H26 H 0.4185 -0.1939 0.4529 0.023 Uiso 1 1 calc R . .
C27 C 0.30893(17) 0.20025(13) 0.27920(11) 0.0157(3) Uani 1 1 d . . .
H27A H 0.3118 0.2435 0.2394 0.019 Uiso 1 1 calc R . .
H27B H 0.2155 0.2053 0.3144 0.019 Uiso 1 1 calc R . .
C28 C 0.48522(18) 0.35750(13) 0.44003(11) 0.0170(3) Uani 1 1 d . . .
H28 H 0.4130 0.4011 0.4651 0.020 Uiso 1 1 calc R . .
C29 C 0.59357(17) 0.22217(13) 0.34486(11) 0.0147(3) Uani 1 1 d . . .
H29 H 0.6065 0.1557 0.2917 0.018 Uiso 1 1 calc R . .
C30 C 0.63921(18) 0.38189(13) 0.48312(11) 0.0166(3) Uani 1 1 d . . .
H30 H 0.6909 0.4462 0.5435 0.020 Uiso 1 1 calc R . .
N1 N 0.18556(14) -0.18284(11) 0.46218(9) 0.0135(2) Uani 1 1 d . . .
N2 N 0.21892(15) -0.06802(11) 0.38454(9) 0.0170(2) Uani 1 1 d . . .
N3 N 0.45802(14) 0.25607(11) 0.35260(9) 0.0130(2) Uani 1 1 d . . .
N4 N 0.70608(14) 0.29617(11) 0.42308(9) 0.0132(2) Uani 1 1 d . . .
O1 O 0.04328(12) -0.57148(9) -0.40702(7) 0.0149(2) Uani 1 1 d . . .
O2 O 0.14326(12) -0.72001(9) -0.48404(7) 0.0138(2) Uani 1 1 d . . .
O3 O 0.91384(15) 0.17024(10) 0.21259(8) 0.0228(2) Uani 1 1 d . . .
O4 O 0.87278(12) 0.10976(9) 0.33320(7) 0.0148(2) Uani 1 1 d . . .
O1W O 1.03735(12) 0.36524(9) 0.37764(8) 0.0149(2) Uani 1 1 d D . .
H1A H 1.002(2) 0.3145(16) 0.3194(12) 0.022 Uiso 1 1 d D . .
H1B H 1.008(2) 0.4239(15) 0.3856(14) 0.022 Uiso 1 1 d 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'
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
N4 Ni1 O4 94.20(4) . .
N4 Ni1 N1 92.21(5) . 2_656
O4 Ni1 N1 88.68(4) . 2_656
N4 Ni1 O2 167.44(4) . 1_666
O4 Ni1 O2 98.32(4) . 1_666
N1 Ni1 O2 87.19(4) 2_656 1_666
N4 Ni1 O1W 90.63(4) . .
O4 Ni1 O1W 93.20(4) . .
N1 Ni1 O1W 176.47(4) 2_656 .
O2 Ni1 O1W 89.58(4) 1_666 .
N4 Ni1 O1 105.52(4) . 1_666
O4 Ni1 O1 160.27(4) . 1_666
N1 Ni1 O1 90.38(4) 2_656 1_666
O2 Ni1 O1 61.95(4) 1_666 1_666
O1W Ni1 O1 86.85(4) . 1_666
N4 Ni1 C1 136.44(5) . 1_666
O4 Ni1 C1 129.31(4) . 1_666
N1 Ni1 C1 87.48(5) 2_656 1_666
O2 Ni1 C1 31.01(4) 1_666 1_666
O1W Ni1 C1 89.02(4) . 1_666
O1 Ni1 C1 30.98(4) 1_666 1_666
C9 Si1 C8 109.57(8) . .
C9 Si1 C10 109.72(7) . .
C8 Si1 C10 110.37(7) . .
C9 Si1 C5 107.56(7) . .
C8 Si1 C5 108.29(7) . .
C10 Si1 C5 111.26(6) . .
O2 C1 O1 120.58(12) . .
O2 C1 C2 118.09(12) . .
O1 C1 C2 121.31(13) . .
O2 C1 Ni1 57.90(7) . 1_444
O1 C1 Ni1 62.77(7) . 1_444
C2 C1 Ni1 173.90(10) . 1_444
C3 C2 C7 119.38(13) . .
C3 C2 C1 122.61(12) . .
C7 C2 C1 118.02(13) . .
C2 C3 C4 120.00(13) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 121.28(13) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C6 C5 C4 117.59(12) . .
C6 C5 Si1 116.58(10) . .
C4 C5 Si1 125.82(11) . .
C7 C6 C5 121.49(13) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C6 C7 C2 120.27(14) . .
C6 C7 H7 119.9 . .
C2 C7 H7 119.9 . .
Si1 C8 H8A 109.5 . .
Si1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
Si1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si1 C9 H9A 109.5 . .
Si1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Si1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C15 C10 C11 117.38(13) . .
C15 C10 Si1 119.05(11) . .
C11 C10 Si1 123.54(11) . .
C12 C11 C10 121.22(14) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C11 C12 C13 120.15(14) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C14 C13 C12 119.06(13) . .
C14 C13 C16 118.00(13) . .
C12 C13 C16 122.90(13) . .
C13 C14 C15 120.64(14) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C14 C15 C10 121.51(13) . .
C14 C15 H15 119.2 . .
C10 C15 H15 119.2 . .
O3 C16 O4 125.70(13) . .
O3 C16 C13 117.77(12) . .
O4 C16 C13 116.53(12) . .
C22 C17 C18 120.16(15) . .
C22 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C19 C18 C17 119.32(15) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C18 C19 C20 121.26(14) . .
C18 C19 H19 119.4 . .
C20 C19 H19 119.4 . .
C19 C20 C21 119.28(14) . .
C19 C20 C27 118.71(13) . .
C21 C20 C27 122.01(13) . .
C22 C21 C20 119.15(14) . .
C22 C21 C23 120.63(13) . .
C20 C21 C23 120.20(13) . .
C17 C22 C21 120.80(15) . .
C17 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
N2 C23 C21 112.39(12) . .
N2 C23 H23A 109.1 . .
C21 C23 H23A 109.1 . .
N2 C23 H23B 109.1 . .
C21 C23 H23B 109.1 . .
H23A C23 H23B 107.9 . .
N1 C24 N2 111.67(13) . .
N1 C24 H24 124.2 . .
N2 C24 H24 124.2 . .
C26 C25 N2 106.15(13) . .
C26 C25 H25 126.9 . .
N2 C25 H25 126.9 . .
C25 C26 N1 109.84(13) . .
C25 C26 H26 125.1 . .
N1 C26 H26 125.1 . .
N3 C27 C20 111.99(11) . .
N3 C27 H27A 109.2 . .
C20 C27 H27A 109.2 . .
N3 C27 H27B 109.2 . .
C20 C27 H27B 109.2 . .
H27A C27 H27B 107.9 . .
C30 C28 N3 106.28(12) . .
C30 C28 H28 126.9 . .
N3 C28 H28 126.9 . .
N4 C29 N3 110.91(12) . .
N4 C29 H29 124.5 . .
N3 C29 H29 124.5 . .
C28 C30 N4 109.19(13) . .
C28 C30 H30 125.4 . .
N4 C30 H30 125.4 . .
C24 N1 C26 105.36(12) . .
C24 N1 Ni1 125.51(10) . 2_656
C26 N1 Ni1 128.91(10) . 2_656
C24 N2 C25 106.97(12) . .
C24 N2 C23 126.28(13) . .
C25 N2 C23 126.60(13) . .
C29 N3 C28 107.58(12) . .
C29 N3 C27 127.41(12) . .
C28 N3 C27 124.92(12) . .
C29 N4 C30 106.04(12) . .
C29 N4 Ni1 125.64(10) . .
C30 N4 Ni1 127.73(10) . .
C1 O1 Ni1 86.25(8) . 1_444
C1 O2 Ni1 91.09(8) . 1_444
C16 O4 Ni1 126.50(9) . .
Ni1 O1W H1A 99.7(14) . .
Ni1 O1W H1B 114.0(13) . .
H1A O1W H1B 107.2(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N4 2.0290(12) .
Ni1 O4 2.0461(10) .
Ni1 N1 2.0784(12) 2_656
Ni1 O2 2.0814(10) 1_666
Ni1 O1W 2.1062(10) .
Ni1 O1 2.1890(10) 1_666
Ni1 C1 2.4565(14) 1_666
Si1 C9 1.8652(16) .
Si1 C8 1.8673(16) .
Si1 C10 1.8722(15) .
Si1 C5 1.8886(14) .
C1 O2 1.2656(17) .
C1 O1 1.2671(17) .
C1 C2 1.5011(18) .
C1 Ni1 2.4565(14) 1_444
C2 C3 1.3900(19) .
C2 C7 1.3959(19) .
C3 C4 1.4004(19) .
C3 H3 0.9300 .
C4 C5 1.4012(19) .
C4 H4 0.9300 .
C5 C6 1.401(2) .
C6 C7 1.388(2) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C15 1.397(2) .
C10 C11 1.405(2) .
C11 C12 1.395(2) .
C11 H11 0.9300 .
C12 C13 1.395(2) .
C12 H12 0.9300 .
C13 C14 1.3856(19) .
C13 C16 1.5126(19) .
C14 C15 1.387(2) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 O3 1.2491(18) .
C16 O4 1.2716(17) .
C17 C22 1.387(2) .
C17 C18 1.387(2) .
C17 H17 0.9300 .
C18 C19 1.386(2) .
C18 H18 0.9300 .
C19 C20 1.393(2) .
C19 H19 0.9300 .
C20 C21 1.401(2) .
C20 C27 1.508(2) .
C21 C22 1.395(2) .
C21 C23 1.516(2) .
C22 H22 0.9300 .
C23 N2 1.4673(18) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 N1 1.3242(18) .
C24 N2 1.3457(19) .
C24 H24 0.9300 .
C25 C26 1.359(2) .
C25 N2 1.3761(19) .
C25 H25 0.9300 .
C26 N1 1.3755(18) .
C26 H26 0.9300 .
C27 N3 1.4735(17) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C30 1.363(2) .
C28 N3 1.3680(19) .
C28 H28 0.9300 .
C29 N4 1.3238(18) .
C29 N3 1.3456(17) .
C29 H29 0.9300 .
C30 N4 1.3758(18) .
C30 H30 0.9300 .
N1 Ni1 2.0784(12) 2_656
O1 Ni1 2.1890(10) 1_444
O2 Ni1 2.0814(10) 1_444
O1W H1A 0.827(15) .
O1W H1B 0.830(15) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1A O3 0.827(15) 1.823(16) 2.6172(15) 160.5(19) .
O1W H1B O1 0.830(15) 1.978(15) 2.8058(15) 175.1(19) 2_655
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
O2 C1 C2 C3 170.78(13) . . . .
O1 C1 C2 C3 -10.8(2) . . . .
Ni1 C1 C2 C3 -141.5(9) 1_444 . . .
O2 C1 C2 C7 -9.13(19) . . . .
O1 C1 C2 C7 169.33(13) . . . .
Ni1 C1 C2 C7 38.6(10) 1_444 . . .
C7 C2 C3 C4 0.6(2) . . . .
C1 C2 C3 C4 -179.31(13) . . . .
C2 C3 C4 C5 -0.2(2) . . . .
C3 C4 C5 C6 -0.2(2) . . . .
C3 C4 C5 Si1 178.54(11) . . . .
C9 Si1 C5 C6 61.85(13) . . . .
C8 Si1 C5 C6 -56.48(13) . . . .
C10 Si1 C5 C6 -177.95(11) . . . .
C9 Si1 C5 C4 -116.93(13) . . . .
C8 Si1 C5 C4 124.74(13) . . . .
C10 Si1 C5 C4 3.27(15) . . . .
C4 C5 C6 C7 0.2(2) . . . .
Si1 C5 C6 C7 -178.70(12) . . . .
C5 C6 C7 C2 0.3(2) . . . .
C3 C2 C7 C6 -0.6(2) . . . .
C1 C2 C7 C6 179.27(14) . . . .
C9 Si1 C10 C15 39.06(14) . . . .
C8 Si1 C10 C15 159.90(12) . . . .
C5 Si1 C10 C15 -79.85(13) . . . .
C9 Si1 C10 C11 -138.77(13) . . . .
C8 Si1 C10 C11 -17.92(15) . . . .
C5 Si1 C10 C11 102.32(13) . . . .
C15 C10 C11 C12 -0.9(2) . . . .
Si1 C10 C11 C12 176.97(12) . . . .
C10 C11 C12 C13 1.5(2) . . . .
C11 C12 C13 C14 -0.3(2) . . . .
C11 C12 C13 C16 -178.10(14) . . . .
C12 C13 C14 C15 -1.5(2) . . . .
C16 C13 C14 C15 176.46(13) . . . .
C13 C14 C15 C10 2.1(2) . . . .
C11 C10 C15 C14 -0.9(2) . . . .
Si1 C10 C15 C14 -178.83(12) . . . .
C14 C13 C16 O3 13.0(2) . . . .
C12 C13 C16 O3 -169.17(14) . . . .
C14 C13 C16 O4 -166.09(13) . . . .
C12 C13 C16 O4 11.8(2) . . . .
C22 C17 C18 C19 -0.8(3) . . . .
C17 C18 C19 C20 -0.3(2) . . . .
C18 C19 C20 C21 1.7(2) . . . .
C18 C19 C20 C27 -178.11(14) . . . .
C19 C20 C21 C22 -2.0(2) . . . .
C27 C20 C21 C22 177.82(13) . . . .
C19 C20 C21 C23 179.62(13) . . . .
C27 C20 C21 C23 -0.6(2) . . . .
C18 C17 C22 C21 0.5(3) . . . .
C20 C21 C22 C17 0.9(2) . . . .
C23 C21 C22 C17 179.33(15) . . . .
C22 C21 C23 N2 34.8(2) . . . .
C20 C21 C23 N2 -146.79(13) . . . .
N2 C25 C26 N1 -0.29(19) . . . .
C19 C20 C27 N3 -100.68(15) . . . .
C21 C20 C27 N3 79.53(16) . . . .
N3 C28 C30 N4 -0.20(17) . . . .
N2 C24 N1 C26 -0.16(17) . . . .
N2 C24 N1 Ni1 174.79(9) . . . 2_656
C25 C26 N1 C24 0.28(18) . . . .
C25 C26 N1 Ni1 -174.43(11) . . . 2_656
N1 C24 N2 C25 -0.01(17) . . . .
N1 C24 N2 C23 -175.81(13) . . . .
C26 C25 N2 C24 0.19(18) . . . .
C26 C25 N2 C23 175.97(14) . . . .
C21 C23 N2 C24 -132.17(15) . . . .
C21 C23 N2 C25 52.8(2) . . . .
N4 C29 N3 C28 0.37(17) . . . .
N4 C29 N3 C27 177.19(12) . . . .
C30 C28 N3 C29 -0.09(16) . . . .
C30 C28 N3 C27 -177.01(13) . . . .
C20 C27 N3 C29 23.3(2) . . . .
C20 C27 N3 C28 -160.37(13) . . . .
N3 C29 N4 C30 -0.49(16) . . . .
N3 C29 N4 Ni1 171.25(9) . . . .
C28 C30 N4 C29 0.43(17) . . . .
C28 C30 N4 Ni1 -171.08(10) . . . .
O4 Ni1 N4 C29 -0.73(12) . . . .
N1 Ni1 N4 C29 -89.57(12) 2_656 . . .
O2 Ni1 N4 C29 -176.55(16) 1_666 . . .
O1W Ni1 N4 C29 92.53(12) . . . .
O1 Ni1 N4 C29 179.43(11) 1_666 . . .
C1 Ni1 N4 C29 -178.23(10) 1_666 . . .
O4 Ni1 N4 C30 169.21(12) . . . .
N1 Ni1 N4 C30 80.37(12) 2_656 . . .
O2 Ni1 N4 C30 -6.6(3) 1_666 . . .
O1W Ni1 N4 C30 -97.53(12) . . . .
O1 Ni1 N4 C30 -10.63(13) 1_666 . . .
C1 Ni1 N4 C30 -8.29(15) 1_666 . . .
O2 C1 O1 Ni1 3.61(13) . . . 1_444
C2 C1 O1 Ni1 -174.81(12) . . . 1_444
O1 C1 O2 Ni1 -3.79(13) . . . 1_444
C2 C1 O2 Ni1 174.68(11) . . . 1_444
O3 C16 O4 Ni1 1.9(2) . . . .
C13 C16 O4 Ni1 -179.13(8) . . . .
N4 Ni1 O4 C16 73.25(11) . . . .
N1 Ni1 O4 C16 165.37(11) 2_656 . . .
O2 Ni1 O4 C16 -107.67(11) 1_666 . . .
O1W Ni1 O4 C16 -17.62(11) . . . .
O1 Ni1 O4 C16 -107.19(14) 1_666 . . .
C1 Ni1 O4 C16 -108.97(11) 1_666 . . .
