#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:05:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179714 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/16/7001684.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_7001684
loop_
_publ_author_name
'Kong, Lingbing'
'Zhang, Jianying'
'Song, Haibin'
'Cui, Chunming'
_publ_section_title
;
 N-Aryl substituted heterocyclic silylenes
;
_journal_issue                   28
_journal_name_full               'Dalton Transactions'
_journal_page_first              5444
_journal_page_last               5446
_journal_paper_doi               10.1039/b905905a
_journal_year                    2009
_chemical_formula_sum            'C67 H92 N4 Ni Si2'
_chemical_formula_weight         1068.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.558(3)
_cell_length_b                   18.331(4)
_cell_length_c                   24.290(5)
_cell_measurement_reflns_used    3728
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.3
_cell_volume                     6037(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detecto'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1574
_diffrn_reflns_av_sigmaI/netI    0.1029
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38920
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_correction_T_min  0.9236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5323
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0593P)²+0.3653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                3765
_reflns_number_total             5323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905905a.txt
_cod_data_source_block           r81220a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7001684
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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 0.5000 0.16523(2) 0.7500 0.01945(11) Uani 1 2 d S . .
Si1 Si 0.53205(5) 0.09171(4) 0.68397(3) 0.01967(17) Uani 1 1 d . . .
N1 N 0.47175(14) 0.02094(11) 0.64894(8) 0.0202(5) Uani 1 1 d . . .
N2 N 0.63771(14) 0.07194(11) 0.64506(8) 0.0209(5) Uani 1 1 d . . .
C1 C 0.36752(17) 0.00410(14) 0.64363(10) 0.0221(6) Uani 1 1 d . . .
C2 C 0.30867(18) 0.04733(14) 0.60881(10) 0.0255(7) Uani 1 1 d . . .
C3 C 0.21118(19) 0.02506(16) 0.59937(11) 0.0326(8) Uani 1 1 d . . .
H3A H 0.1716 0.0519 0.5755 0.039 Uiso 1 1 calc R . .
C4 C 0.17333(18) -0.03535(15) 0.62456(11) 0.0320(8) Uani 1 1 d . . .
H4A H 0.1082 -0.0487 0.6182 0.038 Uiso 1 1 calc R . .
C5 C 0.23072(18) -0.07664(15) 0.65932(11) 0.0309(7) Uani 1 1 d . . .
H5A H 0.2039 -0.1177 0.6761 0.037 Uiso 1 1 calc R . .
C6 C 0.32865(17) -0.05767(14) 0.66981(10) 0.0241(7) Uani 1 1 d . . .
C7 C 0.39001(18) -0.10685(13) 0.70692(11) 0.0253(7) Uani 1 1 d . . .
H7A H 0.4553 -0.0846 0.7109 0.030 Uiso 1 1 calc R . .
C8 C 0.34553(19) -0.11458(16) 0.76413(11) 0.0354(8) Uani 1 1 d . . .
H8A H 0.3378 -0.0672 0.7803 0.053 Uiso 1 1 calc R . .
H8B H 0.3884 -0.1436 0.7867 0.053 Uiso 1 1 calc R . .
H8C H 0.2823 -0.1379 0.7614 0.053 Uiso 1 1 calc R . .
C9 C 0.4037(2) -0.18206(15) 0.68029(12) 0.0420(9) Uani 1 1 d . . .
H9A H 0.4322 -0.1763 0.6444 0.063 Uiso 1 1 calc R . .
H9B H 0.3408 -0.2058 0.6771 0.063 Uiso 1 1 calc R . .
H9C H 0.4467 -0.2112 0.7027 0.063 Uiso 1 1 calc R . .
C10 C 0.34847(19) 0.11287(15) 0.57734(11) 0.0290(7) Uani 1 1 d . . .
H10A H 0.4099 0.1281 0.5952 0.035 Uiso 1 1 calc R . .
C11 C 0.3732(2) 0.09139(16) 0.51815(11) 0.0399(8) Uani 1 1 d . . .
H11A H 0.4180 0.0509 0.5184 0.060 Uiso 1 1 calc R . .
H11B H 0.4033 0.1320 0.4997 0.060 Uiso 1 1 calc R . .
H11C H 0.3138 0.0778 0.4992 0.060 Uiso 1 1 calc R . .
C12 C 0.2777(2) 0.17745(16) 0.57863(12) 0.0389(8) Uani 1 1 d . . .
H12A H 0.2636 0.1901 0.6162 0.058 Uiso 1 1 calc R . .
H12B H 0.2176 0.1645 0.5602 0.058 Uiso 1 1 calc R . .
H12C H 0.3075 0.2184 0.5604 0.058 Uiso 1 1 calc R . .
C13 C 0.53503(17) -0.01647(14) 0.61252(10) 0.0236(7) Uani 1 1 d . . .
H13A H 0.5157 -0.0569 0.5921 0.028 Uiso 1 1 calc R . .
C14 C 0.62521(18) 0.01198(13) 0.61044(10) 0.0249(7) Uani 1 1 d . . .
H14A H 0.6751 -0.0063 0.5881 0.030 Uiso 1 1 calc R . .
C15 C 0.71941(17) 0.12099(14) 0.63348(10) 0.0231(7) Uani 1 1 d . . .
C16 C 0.71638(17) 0.16214(14) 0.58479(11) 0.0248(7) Uani 1 1 d . . .
C17 C 0.79422(19) 0.21062(15) 0.57432(11) 0.0335(8) Uani 1 1 d . . .
H17A H 0.7930 0.2392 0.5427 0.040 Uiso 1 1 calc R . .
C18 C 0.8725(2) 0.21658(16) 0.61028(11) 0.0384(8) Uani 1 1 d . . .
H18A H 0.9238 0.2488 0.6028 0.046 Uiso 1 1 calc R . .
C19 C 0.87465(19) 0.17457(15) 0.65747(11) 0.0327(8) Uani 1 1 d . . .
H19A H 0.9280 0.1788 0.6813 0.039 Uiso 1 1 calc R . .
C20 C 0.79869(18) 0.12586(14) 0.67028(10) 0.0243(7) Uani 1 1 d . . .
C21 C 0.80670(18) 0.07840(14) 0.72095(11) 0.0266(7) Uani 1 1 d . . .
H21A H 0.7400 0.0618 0.7302 0.032 Uiso 1 1 calc R . .
C22 C 0.8476(2) 0.11808(16) 0.77115(11) 0.0366(8) Uani 1 1 d . . .
H22A H 0.8075 0.1600 0.7789 0.055 Uiso 1 1 calc R . .
H22B H 0.9140 0.1334 0.7639 0.055 Uiso 1 1 calc R . .
H22C H 0.8470 0.0858 0.8023 0.055 Uiso 1 1 calc R . .
C23 C 0.8686(2) 0.01070(16) 0.70830(12) 0.0401(9) Uani 1 1 d . . .
H23A H 0.8415 -0.0141 0.6770 0.060 Uiso 1 1 calc R . .
H23B H 0.8680 -0.0214 0.7395 0.060 Uiso 1 1 calc R . .
H23C H 0.9352 0.0251 0.7004 0.060 Uiso 1 1 calc R . .
C24 C 0.63391(19) 0.15671(15) 0.54270(11) 0.0310(7) Uani 1 1 d . . .
H24A H 0.5850 0.1222 0.5569 0.037 Uiso 1 1 calc R . .
C25 C 0.5817(2) 0.22905(17) 0.53286(12) 0.0453(9) Uani 1 1 d . . .
H25A H 0.5567 0.2474 0.5671 0.068 Uiso 1 1 calc R . .
H25B H 0.5281 0.2219 0.5076 0.068 Uiso 1 1 calc R . .
H25C H 0.6275 0.2635 0.5176 0.068 Uiso 1 1 calc R . .
C26 C 0.6731(2) 0.12632(18) 0.48815(11) 0.0434(9) Uani 1 1 d . . .
H26A H 0.7052 0.0804 0.4947 0.065 Uiso 1 1 calc R . .
H26B H 0.7195 0.1601 0.4726 0.065 Uiso 1 1 calc R . .
H26C H 0.6193 0.1194 0.4630 0.065 Uiso 1 1 calc R . .
C27 C 0.61818(17) 0.24002(13) 0.73753(10) 0.0225(7) Uani 1 1 d . . .
H27B H 0.6603 0.2016 0.7291 0.027 Uiso 1 1 calc R . .
C28 C 0.58957(18) 0.29006(14) 0.69102(11) 0.0284(7) Uani 1 1 d . . .
H28A H 0.6100 0.2680 0.6565 0.034 Uiso 1 1 calc R . .
H28B H 0.6252 0.3356 0.6950 0.034 Uiso 1 1 calc R . .
C29 C 0.47890(18) 0.30675(15) 0.68801(11) 0.0296(7) Uani 1 1 d . . .
H29A H 0.4658 0.3505 0.7093 0.036 Uiso 1 1 calc R . .
H29B H 0.4618 0.3170 0.6500 0.036 Uiso 1 1 calc R . .
C30 C 0.41234(18) 0.24613(14) 0.70895(11) 0.0256(7) Uani 1 1 d . . .
H30A H 0.3911 0.2111 0.6839 0.031 Uiso 1 1 calc R . .
C31 C 0.8961(4) 0.9259(4) 0.5670(2) 0.0529(19) Uani 0.50 1 d PDU A -1
H31A H 0.9107 0.8753 0.5611 0.079 Uiso 0.50 1 d PR A -1
H31B H 0.9120 0.9388 0.6043 0.079 Uiso 0.50 1 d PR A -1
H31C H 0.8272 0.9344 0.5606 0.079 Uiso 0.50 1 d PR A -1
C32 C 0.9571(2) 0.97099(16) 0.52789(12) 0.0335(14) Uani 0.50 1 d PGDU A -1
C33 C 1.0211(2) 0.93736(18) 0.49108(14) 0.0324(14) Uani 0.50 1 d PGU A -1
H33A H 1.0272 0.8852 0.4908 0.039 Uiso 0.50 1 d PR A -1
C34 C 1.0763(3) 0.9793(3) 0.45467(15) 0.0423(15) Uani 0.50 1 d PGU A -1
H34A H 1.1205 0.9561 0.4292 0.051 Uiso 0.50 1 d PR A -1
C35 C 1.0675(3) 1.0548(3) 0.45507(17) 0.0450(16) Uani 0.50 1 d PGU A -1
H35A H 1.1056 1.0838 0.4299 0.054 Uiso 0.50 1 d PR A -1
C36 C 1.0035(3) 1.08845(17) 0.49188(19) 0.0476(16) Uani 0.50 1 d PGU A -1
H36A H 0.9974 1.1406 0.4921 0.057 Uiso 0.50 1 d PR A -1
C37 C 0.9483(3) 1.04653(16) 0.52829(15) 0.0348(15) Uani 0.50 1 d PGU A -1
H37A H 0.9041 1.0698 0.5537 0.042 Uiso 0.50 1 d PR A -1
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'
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
C27 Ni1 C27 99.89(13) . 3_656 ?
C27 Ni1 Si1 98.40(7) . . ?
C27 Ni1 Si1 131.66(7) 3_656 . ?
C27 Ni1 Si1 131.66(7) . 3_656 ?
C27 Ni1 Si1 98.40(7) 3_656 3_656 ?
Si1 Ni1 Si1 101.91(4) . 3_656 ?
C27 Ni1 C30 84.59(9) . . ?
C27 Ni1 C30 37.34(9) 3_656 . ?
Si1 Ni1 C30 101.51(7) . . ?
Si1 Ni1 C30 132.15(7) 3_656 . ?
C27 Ni1 C30 37.34(9) . 3_656 ?
C27 Ni1 C30 84.59(9) 3_656 3_656 ?
Si1 Ni1 C30 132.15(7) . 3_656 ?
Si1 Ni1 C30 101.50(7) 3_656 3_656 ?
C30 Ni1 C30 92.58(14) . 3_656 ?
N1 Si1 N2 88.08(10) . . ?
N1 Si1 Ni1 137.31(7) . . ?
N2 Si1 Ni1 134.42(7) . . ?
C13 N1 C1 115.7(2) . . ?
C13 N1 Si1 112.36(15) . . ?
C1 N1 Si1 130.84(16) . . ?
C14 N2 C15 117.61(19) . . ?
C14 N2 Si1 112.86(16) . . ?
C15 N2 Si1 126.76(17) . . ?
C6 C1 C2 121.0(2) . . ?
C6 C1 N1 119.8(2) . . ?
C2 C1 N1 119.0(2) . . ?
C3 C2 C1 118.0(2) . . ?
C3 C2 C10 118.8(2) . . ?
C1 C2 C10 123.0(2) . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C5 C6 C1 118.4(2) . . ?
C5 C6 C7 118.7(2) . . ?
C1 C6 C7 122.8(2) . . ?
C8 C7 C6 112.3(2) . . ?
C8 C7 C9 110.4(2) . . ?
C6 C7 C9 110.4(2) . . ?
C8 C7 H7A 107.8 . . ?
C6 C7 H7A 107.8 . . ?
C9 C7 H7A 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 C12 112.3(2) . . ?
C2 C10 C11 110.3(2) . . ?
C12 C10 C11 111.0(2) . . ?
C2 C10 H10A 107.7 . . ?
C12 C10 H10A 107.7 . . ?
C11 C10 H10A 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 113.1(2) . . ?
C14 C13 H13A 123.4 . . ?
N1 C13 H13A 123.4 . . ?
C13 C14 N2 113.4(2) . . ?
C13 C14 H14A 123.3 . . ?
N2 C14 H14A 123.3 . . ?
C20 C15 C16 121.7(2) . . ?
C20 C15 N2 120.0(2) . . ?
C16 C15 N2 118.2(2) . . ?
C17 C16 C15 118.1(2) . . ?
C17 C16 C24 118.3(2) . . ?
C15 C16 C24 123.6(2) . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C18 C19 C20 121.7(3) . . ?
C18 C19 H19A 119.2 . . ?
C20 C19 H19A 119.2 . . ?
C19 C20 C15 117.6(2) . . ?
C19 C20 C21 119.7(2) . . ?
C15 C20 C21 122.6(2) . . ?
C20 C21 C22 113.8(2) . . ?
C20 C21 C23 110.1(2) . . ?
C22 C21 C23 110.4(2) . . ?
C20 C21 H21A 107.5 . . ?
C22 C21 H21A 107.5 . . ?
C23 C21 H21A 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 C25 113.0(2) . . ?
C16 C24 C26 110.5(2) . . ?
C25 C24 C26 110.0(2) . . ?
C16 C24 H24A 107.7 . . ?
C25 C24 H24A 107.7 . . ?
C26 C24 H24A 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 C28 125.8(2) 3_656 . ?
C30 C27 Ni1 71.96(14) 3_656 . ?
C28 C27 Ni1 107.75(15) . . ?
C30 C27 H27B 117.1 3_656 . ?
C28 C27 H27B 117.1 . . ?
Ni1 C27 H27B 90.3 . . ?
C27 C28 C29 114.2(2) . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C30 C29 C28 114.8(2) . . ?
C30 C29 H29A 108.6 . . ?
C28 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C28 C29 H29B 108.6 . . ?
H29A C29 H29B 107.5 . . ?
C27 C30 C29 123.9(2) 3_656 . ?
C27 C30 Ni1 70.71(14) 3_656 . ?
C29 C30 Ni1 109.39(16) . . ?
C27 C30 H30A 118.1 3_656 . ?
C29 C30 H30A 118.1 . . ?
Ni1 C30 H30A 89.9 . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 110.0 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 120.0 . . ?
C33 C32 C31 120.4(3) . . ?
C37 C32 C31 119.6(3) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C32 C37 H37A 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 C27 2.130(2) . ?
Ni1 C27 2.130(2) 3_656 ?
Ni1 Si1 2.1395(8) . ?
Ni1 Si1 2.1395(8) 3_656 ?
Ni1 C30 2.146(2) . ?
Ni1 C30 2.146(2) 3_656 ?
Si1 N1 1.754(2) . ?
Si1 N2 1.754(2) . ?
N1 C13 1.410(3) . ?
N1 C1 1.452(3) . ?
N2 C14 1.394(3) . ?
N2 C15 1.454(3) . ?
C1 C6 1.401(3) . ?
C1 C2 1.407(3) . ?
C2 C3 1.402(3) . ?
C2 C10 1.523(4) . ?
C3 C4 1.365(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.375(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.396(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.522(3) . ?
C7 C8 1.521(4) . ?
C7 C9 1.534(4) . ?
C7 H7A 0.9800 . ?
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 C12 1.524(4) . ?
C10 C11 1.528(4) . ?
C10 H10A 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.330(3) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C20 1.401(3) . ?
C15 C16 1.404(4) . ?
C16 C17 1.403(4) . ?
C16 C24 1.518(3) . ?
C17 C18 1.379(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.381(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.398(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.511(4) . ?
C21 C22 1.524(4) . ?
C21 C23 1.529(4) . ?
C21 H21A 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.522(4) . ?
C24 C26 1.533(4) . ?
C24 H24A 0.9800 . ?
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 C30 1.369(3) 3_656 ?
C27 C28 1.506(3) . ?
C27 H27B 0.9300 . ?
C28 C29 1.533(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.519(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C27 1.369(3) 3_656 ?
C30 H30A 0.9300 . ?
C31 C32 1.508(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9601 . ?
C31 H31C 0.9600 . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9601 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9601 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9600 . ?
C36 C37 1.3900 . ?
C36 H36A 0.9600 . ?
C37 H37A 0.9600 . ?
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
C27 Ni1 Si1 N1 -165.83(13) . . . . ?
C27 Ni1 Si1 N1 -54.50(15) 3_656 . . . ?
Si1 Ni1 Si1 N1 58.30(11) 3_656 . . . ?
C30 Ni1 Si1 N1 -79.68(13) . . . . ?
C30 Ni1 Si1 N1 176.06(14) 3_656 . . . ?
C27 Ni1 Si1 N2 20.89(12) . . . . ?
C27 Ni1 Si1 N2 132.22(13) 3_656 . . . ?
Si1 Ni1 Si1 N2 -114.99(11) 3_656 . . . ?
C30 Ni1 Si1 N2 107.03(12) . . . . ?
C30 Ni1 Si1 N2 2.78(15) 3_656 . . . ?
N2 Si1 N1 C13 3.53(17) . . . . ?
Ni1 Si1 N1 C13 -171.68(13) . . . . ?
N2 Si1 N1 C1 -163.5(2) . . . . ?
Ni1 Si1 N1 C1 21.3(3) . . . . ?
N1 Si1 N2 C14 -3.22(17) . . . . ?
Ni1 Si1 N2 C14 172.23(13) . . . . ?
N1 Si1 N2 C15 157.3(2) . . . . ?
Ni1 Si1 N2 C15 -27.2(2) . . . . ?
C13 N1 C1 C6 83.0(3) . . . . ?
Si1 N1 C1 C6 -110.3(3) . . . . ?
C13 N1 C1 C2 -92.3(3) . . . . ?
Si1 N1 C1 C2 74.4(3) . . . . ?
C6 C1 C2 C3 -2.5(4) . . . . ?
N1 C1 C2 C3 172.8(2) . . . . ?
C6 C1 C2 C10 -177.1(2) . . . . ?
N1 C1 C2 C10 -1.8(4) . . . . ?
C1 C2 C3 C4 2.1(4) . . . . ?
C10 C2 C3 C4 176.9(2) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C4 C5 C6 C7 -177.7(2) . . . . ?
C2 C1 C6 C5 1.8(4) . . . . ?
N1 C1 C6 C5 -173.4(2) . . . . ?
C2 C1 C6 C7 178.8(2) . . . . ?
N1 C1 C6 C7 3.5(4) . . . . ?
C5 C6 C7 C8 -59.2(3) . . . . ?
C1 C6 C7 C8 123.8(3) . . . . ?
C5 C6 C7 C9 64.6(3) . . . . ?
C1 C6 C7 C9 -112.4(3) . . . . ?
C3 C2 C10 C12 47.6(3) . . . . ?
C1 C2 C10 C12 -137.9(3) . . . . ?
C3 C2 C10 C11 -76.7(3) . . . . ?
C1 C2 C10 C11 97.8(3) . . . . ?
C1 N1 C13 C14 166.0(2) . . . . ?
Si1 N1 C13 C14 -3.1(3) . . . . ?
N1 C13 C14 N2 0.6(3) . . . . ?
C15 N2 C14 C13 -160.3(2) . . . . ?
Si1 N2 C14 C13 2.2(3) . . . . ?
C14 N2 C15 C20 -112.7(3) . . . . ?
Si1 N2 C15 C20 87.5(3) . . . . ?
C14 N2 C15 C16 66.8(3) . . . . ?
Si1 N2 C15 C16 -92.9(3) . . . . ?
C20 C15 C16 C17 -1.9(4) . . . . ?
N2 C15 C16 C17 178.6(2) . . . . ?
C20 C15 C16 C24 177.7(2) . . . . ?
N2 C15 C16 C24 -1.8(4) . . . . ?
C15 C16 C17 C18 1.3(4) . . . . ?
C24 C16 C17 C18 -178.3(3) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 C15 -0.1(4) . . . . ?
C18 C19 C20 C21 177.0(3) . . . . ?
C16 C15 C20 C19 1.3(4) . . . . ?
N2 C15 C20 C19 -179.2(2) . . . . ?
C16 C15 C20 C21 -175.8(2) . . . . ?
N2 C15 C20 C21 3.7(4) . . . . ?
C19 C20 C21 C22 41.6(3) . . . . ?
C15 C20 C21 C22 -141.4(2) . . . . ?
C19 C20 C21 C23 -82.9(3) . . . . ?
C15 C20 C21 C23 94.1(3) . . . . ?
C17 C16 C24 C25 -59.1(3) . . . . ?
C15 C16 C24 C25 121.3(3) . . . . ?
C17 C16 C24 C26 64.6(3) . . . . ?
C15 C16 C24 C26 -115.0(3) . . . . ?
C27 Ni1 C27 C30 67.27(14) 3_656 . . 3_656 ?
Si1 Ni1 C27 C30 -157.67(14) . . . 3_656 ?
Si1 Ni1 C27 C30 -43.43(18) 3_656 . . 3_656 ?
C30 Ni1 C27 C30 101.46(18) . . . 3_656 ?
C27 Ni1 C27 C28 -55.50(14) 3_656 . . . ?
Si1 Ni1 C27 C28 79.56(16) . . . . ?
Si1 Ni1 C27 C28 -166.21(12) 3_656 . . . ?
C30 Ni1 C27 C28 -21.32(17) . . . . ?
C30 Ni1 C27 C28 -122.8(2) 3_656 . . . ?
C30 C27 C28 C29 -46.8(3) 3_656 . . . ?
Ni1 C27 C28 C29 33.4(3) . . . . ?
C27 C28 C29 C30 -30.3(3) . . . . ?
C28 C29 C30 C27 90.0(3) . . . 3_656 ?
C28 C29 C30 Ni1 10.7(3) . . . . ?
C27 Ni1 C30 C27 -114.12(17) . . . 3_656 ?
Si1 Ni1 C30 C27 148.39(13) . . . 3_656 ?
Si1 Ni1 C30 C27 30.46(18) 3_656 . . 3_656 ?
C30 Ni1 C30 C27 -77.60(15) 3_656 . . 3_656 ?
C27 Ni1 C30 C29 6.07(18) . . . . ?
C27 Ni1 C30 C29 120.2(2) 3_656 . . . ?
Si1 Ni1 C30 C29 -91.42(17) . . . . ?
Si1 Ni1 C30 C29 150.65(14) 3_656 . . . ?
C30 Ni1 C30 C29 42.58(14) 3_656 . . . ?
C37 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 C34 179.2(3) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C32 0.0 . . . . ?
C33 C32 C37 C36 0.0 . . . . ?
C31 C32 C37 C36 -179.2(3) . . . . ?
