#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/95/7029590.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_7029590
loop_
_publ_author_name
'Kociok-Köhn, Gabriele'
'Mahon, Mary F.'
'Molloy, Kieran C.'
'Price, Gareth J.'
'Prior, Timothy J.'
'Smith, Douglas R. G.'
_publ_section_title
;
 Biomimetic polyorganosiloxanes: model compounds for new materials.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7734
_journal_page_last               7746
_journal_paper_doi               10.1039/c4dt00554f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C19 H28 N5 Ni0.5 O2 S2 Si'
_chemical_formula_weight         480.03
_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                103.051(3)
_cell_angle_beta                 94.631(3)
_cell_angle_gamma                107.523(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3500(4)
_cell_length_b                   11.0160(6)
_cell_length_c                   14.6670(8)
_cell_measurement_reflns_used    32908
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1237.12(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_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  0.0537
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12877
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         5.85
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5522
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1204P)²+1.8675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2361
_reflns_number_gt                3754
_reflns_number_total             5522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00554f1.cif
_cod_data_source_block           Compound-9-h06kcm14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7029587--7029593.cif.
;
_cod_original_cell_volume        1237.12(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C19 H28 N5 Ni0.50 O2 S2 Si'
_cod_database_code               7029590
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 0.5000 0.5000 0.5000 0.0419(3) Uani 1 2 d S . .
S1 S 0.45196(13) 0.62922(11) 0.41952(10) 0.0533(4) Uani 1 1 d . . .
S2 S 0.74450(13) 0.50928(10) 0.45674(10) 0.0507(3) Uani 1 1 d . . .
Si1 Si 0.5891(14) 0.9651(10) 0.0297(7) 0.153(3) Uani 0.40 1 d PD A -1
Si1A Si 0.9545(14) 1.5772(7) 0.1271(5) 0.107(3) Uani 0.30 1 d PD A -2
Si1B Si 0.7104(14) 1.5119(10) 0.1164(5) 0.116(3) Uani 0.30 1 d PD B -3
O1 O 0.8426(4) 1.0685(4) 0.3534(4) 0.0809(14) Uani 1 1 d . . .
O2 O 1.2699(4) 0.9020(3) 0.3937(3) 0.0520(8) Uani 1 1 d . . .
N1 N 0.6038(5) 0.8520(4) 0.3898(3) 0.0547(10) Uani 1 1 d . . .
H1A H 0.6879 0.9183 0.3826 0.066 Uiso 1 1 calc R . .
H1B H 0.4989 0.8538 0.3830 0.066 Uiso 1 1 calc R . .
N2 N 0.7986(4) 0.7550(3) 0.4198(3) 0.0426(8) Uani 1 1 d . . .
N3 N 1.0183(5) 0.6782(4) 0.4354(3) 0.0536(10) Uani 1 1 d . . .
H3A H 1.0844 0.7510 0.4250 0.064 Uiso 1 1 calc R . .
H3B H 1.0614 0.6178 0.4457 0.064 Uiso 1 1 calc R . .
N4 N 1.0608(4) 0.9891(4) 0.3740(3) 0.0489(9) Uani 1 1 d . . .
H4 H 0.9903 0.9200 0.3868 0.059 Uiso 1 1 calc R . .
N5 N 1.1061(4) 1.1874(4) 0.3331(3) 0.0492(9) Uani 1 1 d . . .
C1 C 0.6352(5) 0.7496(4) 0.4108(3) 0.0431(9) Uani 1 1 d . . .
C2 C 0.8532(5) 0.6593(4) 0.4358(3) 0.0430(9) Uani 1 1 d . . .
C3 C 0.9936(6) 1.0812(5) 0.3541(4) 0.0572(13) Uani 1 1 d . . .
C4 C 1.2282(5) 0.9943(4) 0.3758(4) 0.0468(10) Uani 1 1 d . . .
C5 C 1.3398(5) 1.1087(4) 0.3543(4) 0.0490(11) Uani 1 1 d . . .
C6 C 1.5243(6) 1.1228(5) 0.3572(5) 0.0611(14) Uani 1 1 d . . .
H6A H 1.5861 1.2083 0.3468 0.092 Uiso 1 1 calc R . .
H6B H 1.5367 1.0518 0.3074 0.092 Uiso 1 1 calc R . .
H6C H 1.5708 1.1178 0.4192 0.092 Uiso 1 1 calc R . .
C7 C 1.2736(5) 1.1986(4) 0.3349(4) 0.0477(10) Uani 1 1 d . . .
H7 H 1.3477 1.2745 0.3215 0.057 Uiso 1 1 calc R . .
C8 C 1.0418(6) 1.2884(5) 0.3089(4) 0.0601(13) Uani 1 1 d D . .
H8A H 1.1248 1.3779 0.3367 0.072 Uiso 1 1 calc R A .
H8B H 0.9325 1.2844 0.3318 0.072 Uiso 1 1 calc R . .
C9 C 1.017(4) 1.253(3) 0.1985(7) 0.119(8) Uiso 0.40 1 d PD A -1
H9A H 0.9668 1.3177 0.1827 0.142 Uiso 0.40 1 calc PR A -1
H9B H 1.1353 1.2814 0.1849 0.142 Uiso 0.40 1 calc PR A -1
C10 C 0.932(5) 1.132(4) 0.122(3) 0.175(13) Uiso 0.40 1 d P A -1
H10A H 0.9837 1.1384 0.0640 0.210 Uiso 0.40 1 calc PR A -1
H10B H 0.9444 1.0548 0.1409 0.210 Uiso 0.40 1 calc PR A -1
C11 C 0.754(4) 1.118(3) 0.103(3) 0.181(14) Uiso 0.40 1 d PD A -1
H11A H 0.7481 1.1892 0.0731 0.217 Uiso 0.40 1 calc PR A -1
H11B H 0.7171 1.1381 0.1651 0.217 Uiso 0.40 1 calc PR A -1
C12 C 0.655(8) 0.856(5) 0.093(4) 0.26(2) Uani 0.40 1 d PDU A -1
H12A H 0.7432 0.8277 0.0626 0.392 Uiso 0.40 1 calc PR A -1
H12B H 0.5566 0.7785 0.0894 0.392 Uiso 0.40 1 calc PR A -1
H12C H 0.7004 0.9041 0.1591 0.392 Uiso 0.40 1 calc PR A -1
C13 C 0.612(4) 0.929(3) -0.0971(15) 0.149(11) Uani 0.40 1 d PD A -1
H13A H 0.5723 0.9880 -0.1270 0.223 Uiso 0.40 1 calc PR A -1
H13B H 0.5446 0.8372 -0.1288 0.223 Uiso 0.40 1 calc PR A -1
H13C H 0.7323 0.9429 -0.1027 0.223 Uiso 0.40 1 calc PR A -1
C14 C 0.3727(15) 0.9688(13) 0.0466(11) 0.127(8) Uiso 0.40 1 d PGD A -1
C15 C 0.2705(16) 0.9003(15) 0.1011(14) 0.195(16) Uiso 0.40 1 d PG A -1
H15 H 0.3097 0.8455 0.1324 0.233 Uiso 0.40 1 calc PR A -1
C16 C 0.1110(15) 0.912(2) 0.1098(16) 0.24(2) Uiso 0.40 1 d PG A -1
H16 H 0.0411 0.8653 0.1471 0.291 Uiso 0.40 1 calc PR A -1
C17 C 0.0536(12) 0.992(2) 0.0640(16) 0.23(2) Uiso 0.40 1 d PG A -1
H17 H -0.0555 1.0003 0.0700 0.278 Uiso 0.40 1 calc PR A -1
C18 C 0.1558(12) 1.0607(19) 0.0095(14) 0.24(2) Uiso 0.40 1 d PG A -1
H18 H 0.1166 1.1155 -0.0218 0.289 Uiso 0.40 1 calc PR A -1
C19 C 0.3154(13) 1.0490(15) 0.0007(11) 0.145(12) Uiso 0.40 1 d PG A -1
H19 H 0.3852 1.0957 -0.0365 0.174 Uiso 0.40 1 calc PR A -1
C9A C 0.9485(13) 1.2457(13) 0.2082(6) 0.041(3) Uiso 0.30 1 d PGD A -2
H9A1 H 1.0216 1.2112 0.1669 0.049 Uiso 0.30 1 calc PR A -2
H9A2 H 0.8450 1.1703 0.2044 0.049 Uiso 0.30 1 calc PR A -2
C10A C 0.8983(12) 1.3327(12) 0.1680(6) 0.067(5) Uiso 0.30 1 d PG A -2
H10C H 0.7964 1.3448 0.1937 0.080 Uiso 0.30 1 calc PR A -2
H10D H 0.8645 1.2927 0.0988 0.080 Uiso 0.30 1 calc PR A -2
C11A C 1.030(3) 1.4651(18) 0.1841(14) 0.067(5) Uiso 0.30 1 d PD A -2
H11C H 1.1322 1.4539 0.1587 0.080 Uiso 0.30 1 calc PR A -2
H11D H 1.0629 1.5064 0.2532 0.080 Uiso 0.30 1 calc PR A -2
C12A C 0.759(4) 1.609(5) 0.167(3) 0.143(13) Uiso 0.30 1 d PD A -2
H12D H 0.6839 1.5292 0.1794 0.214 Uiso 0.30 1 calc PR A -2
H12E H 0.6995 1.6331 0.1171 0.214 Uiso 0.30 1 calc PR A -2
H12F H 0.7925 1.6814 0.2250 0.214 Uiso 0.30 1 calc PR A -2
C13A C 1.106(6) 1.750(3) 0.158(5) 0.21(2) Uiso 0.30 1 d PD A -2
H13D H 1.0925 1.7896 0.1049 0.310 Uiso 0.30 1 calc PR A -2
H13E H 1.2226 1.7497 0.1688 0.310 Uiso 0.30 1 calc PR A -2
H13F H 1.0809 1.8025 0.2149 0.310 Uiso 0.30 1 calc PR A -2
C14A C 0.919(4) 1.509(3) -0.0037(12) 0.101(8) Uiso 0.30 1 d PD A -2
C9B C 0.9734(12) 1.2892(13) 0.2103(5) 0.116(13) Uiso 0.30 1 d PGD B -3
H9B1 H 1.0690 1.3053 0.1738 0.140 Uiso 0.30 1 calc PR A -3
H9B2 H 0.8916 1.2006 0.1783 0.140 Uiso 0.30 1 calc PR A -3
C10B C 0.892(2) 1.3834(19) 0.2068(13) 0.060(4) Uiso 0.30 1 d P B -3
H10E H 0.9738 1.4715 0.2404 0.071 Uiso 0.30 1 calc PR B -3
H10F H 0.7960 1.3660 0.2427 0.071 Uiso 0.30 1 calc PR B -3
C11B C 0.826(3) 1.390(2) 0.1119(17) 0.084(6) Uiso 0.30 1 d PD B -3
H11E H 0.7479 1.3011 0.0764 0.100 Uiso 0.30 1 calc PR B -3
H11F H 0.9223 1.4132 0.0768 0.100 Uiso 0.30 1 calc PR B -3
C12B C 0.516(3) 1.475(3) 0.177(2) 0.102(8) Uiso 0.30 1 d PD B -3
H12G H 0.4503 1.5320 0.1660 0.153 Uiso 0.30 1 calc PR B -3
H12H H 0.5520 1.4915 0.2449 0.153 Uiso 0.30 1 calc PR B -3
H12I H 0.4458 1.3824 0.1504 0.153 Uiso 0.30 1 calc PR B -3
C13B C 0.875(3) 1.676(2) 0.1719(19) 0.096(7) Uiso 0.30 1 d PD B -3
H13G H 0.8264 1.7461 0.1697 0.143 Uiso 0.30 1 calc PR B -3
H13H H 0.9718 1.6868 0.1370 0.143 Uiso 0.30 1 calc PR B -3
H13I H 0.9145 1.6818 0.2380 0.143 Uiso 0.30 1 calc PR B -3
C14B C 0.649(2) 1.5146(17) -0.0029(16) 0.104(8) Uiso 0.30 1 d PG B -3
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'
S S 0.1246 0.1234 '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
S1 Ni1 S1 180.00(4) 2_666 .
S1 Ni1 S2 85.29(4) 2_666 .
S1 Ni1 S2 94.71(4) . .
S1 Ni1 S2 94.71(4) 2_666 2_666
S1 Ni1 S2 85.29(4) . 2_666
S2 Ni1 S2 180.0 . 2_666
C1 S1 Ni1 113.19(15) . .
C2 S2 Ni1 113.72(14) . .
C12 Si1 C13 113(2) . .
C12 Si1 C11 94(2) . .
C13 Si1 C11 112.9(17) . .
C12 Si1 C14 112(2) . .
C13 Si1 C14 111.9(12) . .
C11 Si1 C14 111.1(15) . .
C14A Si1A C11A 108.6(11) . .
C14A Si1A C13A 109(2) . .
C11A Si1A C13A 114(2) . .
C14A Si1A C12A 110.5(18) . .
C11A Si1A C12A 114.8(17) . .
C13A Si1A C12A 100(3) . .
C14B Si1B C13B 105.1(11) . .
C14B Si1B C11B 107.9(11) . .
C13B Si1B C11B 105.1(13) . .
C14B Si1B C12B 109.6(12) . .
C13B Si1B C12B 114.8(14) . .
C11B Si1B C12B 113.8(14) . .
C1 N1 H1A 120.0 . .
C1 N1 H1B 120.0 . .
H1A N1 H1B 120.0 . .
C2 N2 C1 124.7(3) . .
C2 N3 H3A 120.0 . .
C2 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
C3 N4 C4 126.3(4) . .
C3 N4 H4 116.9 . .
C4 N4 H4 116.9 . .
C7 N5 C3 120.7(4) . .
C7 N5 C8 120.8(4) . .
C3 N5 C8 118.6(4) . .
N1 C1 N2 116.1(4) . .
N1 C1 S1 112.5(3) . .
N2 C1 S1 131.4(3) . .
N2 C2 N3 116.2(4) . .
N2 C2 S2 130.8(3) . .
N3 C2 S2 113.0(3) . .
O1 C3 N4 122.1(4) . .
O1 C3 N5 122.2(4) . .
N4 C3 N5 115.7(4) . .
O2 C4 N4 118.9(4) . .
O2 C4 C5 125.7(4) . .
N4 C4 C5 115.3(4) . .
C7 C5 C4 118.2(4) . .
C7 C5 C6 123.3(4) . .
C4 C5 C6 118.4(4) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 N5 123.8(4) . .
C5 C7 H7 118.1 . .
N5 C7 H7 118.1 . .
N5 C8 C9A 112.5(6) . .
N5 C8 C9B 126.0(7) . .
C9A C8 C9B 17.24(7) . .
N5 C8 C9 104.0(12) . .
C9A C8 C9 22.1(13) . .
C9B C8 C9 23.4(12) . .
N5 C8 H8A 110.9 . .
C9A C8 H8A 122.2 . .
C9B C8 H8A 105.1 . .
C9 C8 H8A 110.9 . .
N5 C8 H8B 110.9 . .
C9A C8 H8B 88.9 . .
C9B C8 H8B 92.9 . .
C9 C8 H8B 110.9 . .
H8A C8 H8B 109.0 . .
C10 C9 C8 135(3) . .
C10 C9 H9A 103.4 . .
C8 C9 H9A 103.4 . .
C10 C9 H9B 103.4 . .
C8 C9 H9B 103.4 . .
H9A C9 H9B 105.2 . .
C11 C10 C9 109(3) . .
C11 C10 H10A 109.9 . .
C9 C10 H10A 109.9 . .
C11 C10 H10B 109.9 . .
C9 C10 H10B 109.9 . .
H10A C10 H10B 108.3 . .
C10 C11 Si1 124(3) . .
C10 C11 H11A 106.3 . .
Si1 C11 H11A 106.3 . .
C10 C11 H11B 106.3 . .
Si1 C11 H11B 106.3 . .
H11A C11 H11B 106.4 . .
Si1 C12 H12A 109.5 . .
Si1 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
Si1 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Si1 C13 H13A 109.5 . .
Si1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
Si1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C19 120.0 . .
C15 C14 Si1 125.0(6) . .
C19 C14 Si1 115.0(6) . .
C14 C15 C16 120.0 . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C17 120.0 . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C18 C17 C16 120.0 . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 120.0 . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C18 C19 C14 120.0 . .
C18 C19 H19 120.0 . .
C14 C19 H19 120.0 . .
C10A C9A C8 121.3(7) . .
C10A C9A H9A1 107.0 . .
C8 C9A H9A1 107.0 . .
C10A C9A H9A2 107.0 . .
C8 C9A H9A2 107.0 . .
H9A1 C9A H9A2 106.7 . .
C9A C10A C11A 115.0(8) . .
C9A C10A H10C 108.5 . .
C11A C10A H10C 108.5 . .
C9A C10A H10D 108.5 . .
C11A C10A H10D 108.5 . .
H10C C10A H10D 107.5 . .
C10A C11A Si1A 112.8(12) . .
C10A C11A H11C 109.0 . .
Si1A C11A H11C 109.0 . .
C10A C11A H11D 109.0 . .
Si1A C11A H11D 109.0 . .
H11C C11A H11D 107.8 . .
Si1A C12A H12D 109.5 . .
Si1A C12A H12E 109.5 . .
H12D C12A H12E 109.5 . .
Si1A C12A H12F 109.5 . .
H12D C12A H12F 109.5 . .
H12E C12A H12F 109.5 . .
Si1A C13A H13D 109.5 . .
Si1A C13A H13E 109.5 . .
H13D C13A H13E 109.5 . .
Si1A C13A H13F 109.5 . .
H13D C13A H13F 109.5 . .
H13E C13A H13F 109.5 . .
C10B C9B C8 115.2(10) . .
C10B C9B H9B1 108.5 . .
C8 C9B H9B1 108.5 . .
C10B C9B H9B2 108.5 . .
C8 C9B H9B2 108.5 . .
H9B1 C9B H9B2 107.5 . .
C9B C10B C11B 117.2(14) . .
C9B C10B H10E 108.0 . .
C11B C10B H10E 108.0 . .
C9B C10B H10F 108.0 . .
C11B C10B H10F 108.0 . .
H10E C10B H10F 107.3 . .
C10B C11B Si1B 113.2(15) . .
C10B C11B H11E 108.9 . .
Si1B C11B H11E 108.9 . .
C10B C11B H11F 108.9 . .
Si1B C11B H11F 108.9 . .
H11E C11B H11F 107.7 . .
Si1B C12B H12G 109.5 . .
Si1B C12B H12H 109.5 . .
H12G C12B H12H 109.5 . .
Si1B C12B H12I 109.5 . .
H12G C12B H12I 109.5 . .
H12H C12B H12I 109.5 . .
Si1B C13B H13G 109.5 . .
Si1B C13B H13H 109.5 . .
H13G C13B H13H 109.5 . .
Si1B C13B H13I 109.5 . .
H13G C13B H13I 109.5 . .
H13H C13B H13I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 S1 2.1464(11) 2_666
Ni1 S1 2.1464(11) .
Ni1 S2 2.1665(11) .
Ni1 S2 2.1665(11) 2_666
S1 C1 1.733(4) .
S2 C2 1.738(4) .
Si1 C12 1.85(2) .
Si1 C13 1.851(19) .
Si1 C11 1.85(2) .
Si1 C14 1.855(17) .
Si1A C14A 1.861(16) .
Si1A C11A 1.862(15) .
Si1A C13A 1.873(19) .
Si1A C12A 1.878(18) .
Si1B C14B 1.793(19) .
Si1B C13B 1.867(16) .
Si1B C11B 1.873(16) .
Si1B C12B 1.890(17) .
O1 C3 1.225(5) .
O2 C4 1.242(5) .
N1 C1 1.326(5) .
N1 H1A 0.8800 .
N1 H1B 0.8800 .
N2 C2 1.326(5) .
N2 C1 1.342(5) .
N3 C2 1.331(5) .
N3 H3A 0.8800 .
N3 H3B 0.8800 .
N4 C3 1.370(6) .
N4 C4 1.380(5) .
N4 H4 0.8800 .
N5 C7 1.365(5) .
N5 C3 1.376(6) .
N5 C8 1.470(5) .
C4 C5 1.440(6) .
C5 C7 1.342(6) .
C5 C6 1.497(6) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7 0.9500 .
C8 C9A 1.513(7) .
C8 C9B 1.514(7) .
C8 C9 1.558(10) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.47(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.44(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
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 C15 1.3900 .
C14 C19 1.3900 .
C15 C16 1.3900 .
C15 H15 0.9500 .
C16 C17 1.3900 .
C16 H16 0.9500 .
C17 C18 1.3900 .
C17 H17 0.9500 .
C18 C19 1.3900 .
C18 H18 0.9500 .
C19 H19 0.9500 .
C9A C10A 1.3776 .
C9A H9A1 0.9900 .
C9A H9A2 0.9900 .
C10A C11A 1.49(2) .
C10A H10C 0.9900 .
C10A H10D 0.9900 .
C11A H11C 0.9900 .
C11A H11D 0.9900 .
C12A H12D 0.9800 .
C12A H12E 0.9800 .
C12A H12F 0.9800 .
C13A H13D 0.9800 .
C13A H13E 0.9800 .
C13A H13F 0.9800 .
C9B C10B 1.41(2) .
C9B H9B1 0.9900 .
C9B H9B2 0.9900 .
C10B C11B 1.48(3) .
C10B H10E 0.9900 .
C10B H10F 0.9900 .
C11B H11E 0.9900 .
C11B H11F 0.9900 .
C12B H12G 0.9800 .
C12B H12H 0.9800 .
C12B H12I 0.9800 .
C13B H13G 0.9800 .
C13B H13H 0.9800 .
C13B H13I 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
S1 Ni1 S1 C1 -86(20) 2_666
S2 Ni1 S1 C1 -32.73(19) .
S2 Ni1 S1 C1 147.27(19) 2_666
S1 Ni1 S2 C2 -148.44(19) 2_666
S1 Ni1 S2 C2 31.56(19) .
S2 Ni1 S2 C2 64(8) 2_666
C2 N2 C1 N1 -176.4(4) .
C2 N2 C1 S1 2.2(8) .
Ni1 S1 C1 N1 -159.2(3) .
Ni1 S1 C1 N2 22.2(5) .
C1 N2 C2 N3 175.0(4) .
C1 N2 C2 S2 -4.4(8) .
Ni1 S2 C2 N2 -18.2(5) .
Ni1 S2 C2 N3 162.4(3) .
C4 N4 C3 O1 179.5(6) .
C4 N4 C3 N5 0.8(8) .
C7 N5 C3 O1 179.8(6) .
C8 N5 C3 O1 -0.2(9) .
C7 N5 C3 N4 -1.5(8) .
C8 N5 C3 N4 178.5(5) .
C3 N4 C4 O2 -179.0(5) .
C3 N4 C4 C5 -0.1(8) .
O2 C4 C5 C7 178.9(5) .
N4 C4 C5 C7 0.0(7) .
O2 C4 C5 C6 -2.6(8) .
N4 C4 C5 C6 178.6(5) .
C4 C5 C7 N5 -0.8(8) .
C6 C5 C7 N5 -179.2(5) .
C3 N5 C7 C5 1.6(8) .
C8 N5 C7 C5 -178.5(5) .
C7 N5 C8 C9A 102.0(7) .
C3 N5 C8 C9A -78.0(7) .
C7 N5 C8 C9B 89.6(8) .
C3 N5 C8 C9B -90.4(8) .
C7 N5 C8 C9 80.5(13) .
C3 N5 C8 C9 -99.5(13) .
N5 C8 C9 C10 51(4) .
C9A C8 C9 C10 -65(5) .
C9B C8 C9 C10 -110(6) .
C8 C9 C10 C11 84(5) .
C9 C10 C11 Si1 -167(3) .
C12 Si1 C11 C10 49(4) .
C13 Si1 C11 C10 -68(4) .
C14 Si1 C11 C10 165(3) .
C12 Si1 C14 C15 1(2) .
C13 Si1 C14 C15 129.6(11) .
C11 Si1 C14 C15 -103.3(16) .
C12 Si1 C14 C19 -180(2) .
C13 Si1 C14 C19 -51.3(12) .
C11 Si1 C14 C19 75.8(16) .
C19 C14 C15 C16 0.0 .
Si1 C14 C15 C16 179.0(5) .
C14 C15 C16 C17 0.0 .
C15 C16 C17 C18 0.0 .
C16 C17 C18 C19 0.0 .
C17 C18 C19 C14 0.0 .
C15 C14 C19 C18 0.0 .
Si1 C14 C19 C18 -179.1(5) .
N5 C8 C9A C10A -171.4(4) .
C9B C8 C9A C10A -27.3(4) .
C9 C8 C9A C10A -100(3) .
C8 C9A C10A C11A 45.3(11) .
C9A C10A C11A Si1A 179.5(8) .
C14A Si1A C11A C10A -65.7(17) .
C13A Si1A C11A C10A 173(2) .
C12A Si1A C11A C10A 58(2) .
N5 C8 C9B C10B 169.3(11) .
C9A C8 C9B C10B 127.3(12) .
C9 C8 C9B C10B -168(4) .
C8 C9B C10B C11B 178.9(15) .
C9B C10B C11B Si1B 176.8(15) .
C14B Si1B C11B C10B 176.8(16) .
C13B Si1B C11B C10B 65(2) .
C12B Si1B C11B C10B -61(2) .
