#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:30:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179249 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/69/4316987.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_4316987
loop_
_publ_author_name
'Gašper Tavčar'
'Sakya S. Sen'
'Ramachandran Azhakar'
'Andrea Thorn'
'Herbert W. Roesky'
_publ_contact_author_address
;
'Department of Structural Chemistry, Tammannstrasse 4, 37077 Goettingen'
;
_publ_contact_author_email       andrea.thorn@web.de
_publ_contact_author_fax         '+49 551 3922582'
_publ_contact_author_name        'Andrea Thorn'
_publ_contact_author_phone       '+49 551 393059'
_publ_section_title
;
 Facile Syntheses of Silylene Nickel Carbonyl Complexes from Lewis Base
 Stabilized Chlorosilylenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10199
_journal_page_last               10202
_journal_paper_doi               10.1021/ic101556s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C36 H72 Cl4 N4 Ni O2 Si2, C7 H8'
_chemical_formula_sum            'C63 H80 Cl4 N4 Ni O2 Si2'
_chemical_formula_weight         1182.00
_chemical_melting_point          170
_chemical_name_common
'dipp carbene silylene nickel carbony complex'
_chemical_name_systematic
; 
could not be determined
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-07-21 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.072(3)
_cell_length_b                   17.701(4)
_cell_length_c                   24.500(5)
_cell_measurement_reflns_used    1186790
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.761
_cell_measurement_theta_min      2.944
_cell_volume                     6507(2)
_computing_cell_refinement       'Bruker AXS SAINT (v 7.33A, Bruker 2006)'
_computing_data_collection       'Proteum2 (v 2.2-RC7, Bruker 2006)'
_computing_data_reduction        'Bruker AXS SAINT (v 7.33A, Bruker 2006)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (v 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.602
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Three circle diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'INCOATEC multilayer optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            101205
_diffrn_reflns_theta_full        65.10
_diffrn_reflns_theta_max         65.10
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'Bruker SMART 6000'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.624
_exptl_absorpt_correction_T_max  0.9023
_exptl_absorpt_correction_T_min  0.6943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     958
_refine_ls_number_reflns         11010
_refine_ls_number_restraints     1623
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0391
_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)+(0.0668P)²+3.4517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                9292
_reflns_number_total             11010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101556s_si_002.cif
_cod_data_source_block           atx036
_cod_database_code               4316987
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1A C 0.7845(4) 0.5230(3) -0.0649(2) 0.0510(11) Uani 0.40 1 d PDU A 1
C2A C 0.8360(4) 0.5885(3) -0.0610(2) 0.0575(11) Uani 0.40 1 d PDU A 1
H2AA H 0.8807 0.5948 -0.0855 0.069 Uiso 0.40 1 calc PR A 1
C3A C 0.8251(4) 0.6439(4) -0.0235(2) 0.0631(12) Uani 0.40 1 d PDU A 1
H3AA H 0.8614 0.6879 -0.0220 0.076 Uiso 0.40 1 calc PR A 1
C4A C 0.7605(4) 0.6349(4) 0.0119(3) 0.0600(13) Uani 0.40 1 d PDU A 1
H4AA H 0.7522 0.6728 0.0383 0.072 Uiso 0.40 1 calc PR A 1
C5A C 0.7081(5) 0.5718(4) 0.0095(3) 0.0503(14) Uani 0.40 1 d PDU A 1
H5AA H 0.6633 0.5665 0.0340 0.060 Uiso 0.40 1 calc PR A 1
C6A C 0.7199(4) 0.5159(4) -0.0284(3) 0.0507(11) Uani 0.40 1 d PDU A 1
H6AA H 0.6835 0.4720 -0.0295 0.061 Uiso 0.40 1 calc PR A 1
C10A C 0.7953(5) 0.4628(4) -0.1059(3) 0.0591(14) Uani 0.40 1 d PDU A 1
H10A H 0.7510 0.4230 -0.1022 0.089 Uiso 0.40 1 calc PR A 1
H10B H 0.8553 0.4413 -0.0997 0.089 Uiso 0.40 1 calc PR A 1
H10C H 0.7867 0.4843 -0.1429 0.089 Uiso 0.40 1 calc PR A 1
C1B C 0.8667(5) 0.4825(5) -0.1054(3) 0.0508(14) Uani 0.24 1 d PDU B 2
C2B C 0.9114(6) 0.5501(5) -0.0937(3) 0.0504(14) Uani 0.24 1 d PDU B 2
H2BA H 0.8802 0.5961 -0.1012 0.060 Uiso 0.24 1 calc PR B 2
C3B C 0.9973(6) 0.5532(5) -0.0722(3) 0.0537(14) Uani 0.24 1 d PDU B 2
H3BA H 1.0262 0.6003 -0.0649 0.064 Uiso 0.24 1 calc PR B 2
C4B C 1.0418(6) 0.4860(5) -0.0614(3) 0.0527(15) Uani 0.24 1 d PDU B 2
H4BA H 1.1020 0.4871 -0.0459 0.063 Uiso 0.24 1 calc PR B 2
C5B C 1.0021(6) 0.4187(5) -0.0722(3) 0.0564(15) Uani 0.24 1 d PDU B 2
H5BA H 1.0344 0.3732 -0.0646 0.068 Uiso 0.24 1 calc PR B 2
C6B C 0.9142(6) 0.4159(5) -0.0941(3) 0.0549(15) Uani 0.24 1 d PDU B 2
H6BA H 0.8862 0.3685 -0.1016 0.066 Uiso 0.24 1 calc PR B 2
C10B C 0.7725(6) 0.4806(7) -0.1286(4) 0.0519(18) Uani 0.24 1 d PDU B 2
H10D H 0.7385 0.4474 -0.1063 0.078 Uiso 0.24 1 calc PR B 2
H10E H 0.7690 0.4615 -0.1663 0.078 Uiso 0.24 1 calc PR B 2
H10F H 0.7476 0.5318 -0.1286 0.078 Uiso 0.24 1 calc PR B 2
C1C C 1.1892(11) 0.4973(8) 0.0493(6) 0.0558(19) Uani 0.12 1 d PDU C 3
C2C C 1.2729(11) 0.4851(12) 0.0312(8) 0.0552(19) Uani 0.12 1 d PDU C 3
H2CA H 1.3230 0.5099 0.0496 0.066 Uiso 0.12 1 calc PR C 3
C3C C 1.2858(12) 0.4392(13) -0.0116(9) 0.055(2) Uani 0.12 1 d PDU C 3
H3CA H 1.3438 0.4320 -0.0229 0.066 Uiso 0.12 1 calc PR C 3
C4C C 1.2133(12) 0.4033(10) -0.0384(7) 0.0554(18) Uani 0.12 1 d PDU C 3
H4CA H 1.2218 0.3710 -0.0684 0.066 Uiso 0.12 1 calc PR C 3
C5C C 1.1304(12) 0.4128(10) -0.0230(6) 0.0572(17) Uani 0.12 1 d PDU C 3
H5CA H 1.0810 0.3879 -0.0422 0.069 Uiso 0.12 1 calc PR C 3
C6C C 1.1184(11) 0.4597(9) 0.0213(6) 0.0582(16) Uani 0.12 1 d PDU C 3
H6CA H 1.0603 0.4659 0.0326 0.070 Uiso 0.12 1 calc PR C 3
C10C C 1.1777(17) 0.5482(12) 0.0961(7) 0.060(2) Uani 0.12 1 d PDU C 3
H10G H 1.1376 0.5245 0.1203 0.091 Uiso 0.12 1 calc PR C 3
H10H H 1.1522 0.5963 0.0824 0.091 Uiso 0.12 1 calc PR C 3
H10I H 1.2358 0.5574 0.1166 0.091 Uiso 0.12 1 calc PR C 3
C1D C 1.1481(9) 0.4329(8) -0.0407(5) 0.0534(17) Uani 0.12 1 d PDU D 4
C2D C 1.1773(10) 0.5041(8) -0.0225(6) 0.0549(17) Uani 0.12 1 d PDU D 4
H2DA H 1.1379 0.5458 -0.0289 0.066 Uiso 0.12 1 calc PR D 4
C3D C 1.2593(11) 0.5166(9) 0.0037(7) 0.0575(19) Uani 0.12 1 d PDU D 4
H3DA H 1.2772 0.5658 0.0157 0.069 Uiso 0.12 1 calc PR D 4
C4D C 1.3152(10) 0.4561(10) 0.0125(7) 0.0557(19) Uani 0.12 1 d PDU D 4
H4DA H 1.3730 0.4640 0.0306 0.067 Uiso 0.12 1 calc PR D 4
C5D C 1.2914(11) 0.3856(10) -0.0037(7) 0.056(2) Uani 0.12 1 d PDU D 4
H5DA H 1.3314 0.3445 0.0032 0.067 Uiso 0.12 1 calc PR D 4
C6D C 1.2073(11) 0.3742(9) -0.0308(6) 0.0556(18) Uani 0.12 1 d PDU D 4
H6DA H 1.1902 0.3247 -0.0427 0.067 Uiso 0.12 1 calc PR D 4
C10D C 1.0575(10) 0.4236(12) -0.0691(7) 0.0533(18) Uani 0.12 1 d PDU D 4
H10J H 1.0261 0.3834 -0.0513 0.080 Uiso 0.12 1 calc PR D 4
H10K H 1.0620 0.4102 -0.1076 0.080 Uiso 0.12 1 calc PR D 4
H10L H 1.0244 0.4711 -0.0673 0.080 Uiso 0.12 1 calc PR D 4
C1E C 0.8595(9) 0.5416(8) 0.0387(4) 0.0542(16) Uani 0.12 1 d PDU E 5
C2E C 0.8697(10) 0.6192(8) 0.0354(6) 0.0562(17) Uani 0.12 1 d PDU E 5
H2EA H 0.9252 0.6408 0.0490 0.067 Uiso 0.12 1 calc PR E 5
C3E C 0.8043(12) 0.6659(8) 0.0139(7) 0.0566(17) Uani 0.12 1 d PDU E 5
H3EA H 0.8141 0.7188 0.0126 0.068 Uiso 0.12 1 calc PR E 5
C4E C 0.7234(11) 0.6358(10) -0.0061(7) 0.0550(18) Uani 0.12 1 d PDU E 5
H4EA H 0.6774 0.6681 -0.0216 0.066 Uiso 0.12 1 calc PR E 5
C5E C 0.7092(10) 0.5604(10) -0.0039(8) 0.0543(17) Uani 0.12 1 d PDU E 5
H5EA H 0.6531 0.5396 -0.0172 0.065 Uiso 0.12 1 calc PR E 5
C6E C 0.7773(10) 0.5142(9) 0.0181(7) 0.0539(16) Uani 0.12 1 d PDU E 5
H6EA H 0.7672 0.4612 0.0190 0.065 Uiso 0.12 1 calc PR E 5
C10E C 0.9320(10) 0.4910(10) 0.0624(5) 0.053(3) Uani 0.12 1 d PDU E 5
H10M H 0.9071 0.4413 0.0697 0.079 Uiso 0.12 1 calc PR E 5
H10N H 0.9595 0.5128 0.0967 0.079 Uiso 0.12 1 calc PR E 5
H10O H 0.9771 0.4856 0.0363 0.079 Uiso 0.12 1 calc PR E 5
Ni Ni 0.68959(2) 0.189299(18) 0.152446(14) 0.03042(10) Uani 1 1 d U . .
Si1 Si 0.61917(4) 0.19883(3) 0.22657(2) 0.02772(13) Uani 1 1 d . . .
O1 O 0.55318(13) 0.19557(10) 0.05998(7) 0.0555(5) Uani 1 1 d U . .
C37 C 0.3503(2) 0.2196(2) 0.14193(12) 0.0730(9) Uani 1 1 d U . .
H37A H 0.4075 0.1929 0.1474 0.110 Uiso 1 1 calc R . .
H37B H 0.3490 0.2508 0.1089 0.110 Uiso 1 1 calc R . .
H37C H 0.3017 0.1827 0.1377 0.110 Uiso 1 1 calc R . .
C1 C 0.60897(16) 0.19773(12) 0.09561(10) 0.0386(5) Uani 1 1 d U . .
Si2 Si 0.70926(4) 0.06720(3) 0.14817(2) 0.02863(13) Uani 1 1 d . . .
O2 O 0.86155(12) 0.26539(10) 0.16843(9) 0.0597(5) Uani 1 1 d U . .
C2 C 0.79222(16) 0.23777(12) 0.16126(10) 0.0411(5) Uani 1 1 d U . .
N3 N 0.82765(12) 0.05354(10) 0.05705(8) 0.0367(4) Uani 1 1 d . . .
N4 N 0.89380(12) 0.00711(10) 0.13164(8) 0.0366(4) Uani 1 1 d . . .
C009 C 0.55054(13) 0.28796(11) 0.24811(8) 0.0265(4) Uani 1 1 d . . .
C39 C 0.33919(15) 0.26962(15) 0.19126(9) 0.0424(5) Uani 1 1 d U . .
H035 H 0.3897 0.3065 0.1941 0.051 Uiso 1 1 calc R . .
Cl11 Cl 0.52431(4) 0.11294(3) 0.23684(3) 0.04493(15) Uani 1 1 d . . .
N11 N 0.47891(11) 0.29400(9) 0.27818(7) 0.0277(4) Uani 1 1 d . . .
Cl12 Cl 0.69195(4) 0.19577(3) 0.30613(2) 0.04308(14) Uani 1 1 d . . .
N12 N 0.57993(11) 0.36016(9) 0.24366(7) 0.0302(4) Uani 1 1 d . . .
C12 C 0.46550(14) 0.36842(11) 0.29253(9) 0.0337(5) Uani 1 1 d . . .
H12 H 0.4200 0.3869 0.3133 0.040 Uiso 1 1 calc R . .
C13 C 0.52874(15) 0.40946(12) 0.27163(9) 0.0361(5) Uani 1 1 d . . .
H13 H 0.5371 0.4625 0.2753 0.043 Uiso 1 1 calc R . .
C17 C 0.91591(16) 0.04077(13) 0.04789(11) 0.0448(6) Uani 1 1 d . . .
H17 H 0.9422 0.0504 0.0149 0.054 Uiso 1 1 calc R . .
C18 C 0.95689(16) 0.01244(13) 0.09409(11) 0.0459(6) Uani 1 1 d . . .
H18 H 1.0179 -0.0015 0.1001 0.055 Uiso 1 1 calc R . .
C19 C 0.81308(14) 0.03287(11) 0.10933(9) 0.0328(5) Uani 1 1 d . . .
Cl21 Cl 0.60619(3) 0.00247(3) 0.10492(2) 0.03368(12) Uani 1 1 d . . .
C21 C 0.34558(14) 0.22509(13) 0.24429(9) 0.0369(5) Uani 1 1 d U . .
Cl22 Cl 0.72705(3) -0.00092(3) 0.21953(2) 0.03439(12) Uani 1 1 d . . .
C22 C 0.28307(16) 0.16971(15) 0.25307(11) 0.0497(6) Uani 1 1 d . . .
H011 H 0.2360 0.1599 0.2254 0.060 Uiso 1 1 calc R . .
C023 C 0.41350(13) 0.23620(11) 0.28671(9) 0.0313(4) Uani 1 1 d . . .
C23 C 0.28799(18) 0.12880(15) 0.30095(12) 0.0546(7) Uani 1 1 d . . .
H053 H 0.2448 0.0908 0.3056 0.066 Uiso 1 1 calc R . .
C24 C 0.35485(17) 0.14221(14) 0.34239(11) 0.0462(6) Uani 1 1 d . . .
H044 H 0.3567 0.1140 0.3754 0.055 Uiso 1 1 calc R . .
C25 C 0.41969(15) 0.19686(12) 0.33607(9) 0.0352(5) Uani 1 1 d . . .
C31 C 0.49140(15) 0.21306(13) 0.38225(9) 0.0373(5) Uani 1 1 d . . .
H036 H 0.5378 0.2451 0.3670 0.045 Uiso 1 1 calc R . .
C32 C 0.45203(16) 0.25878(14) 0.42734(10) 0.0447(6) Uani 1 1 d . . .
H04A H 0.4278 0.3064 0.4120 0.067 Uiso 1 1 calc R . .
H04B H 0.4988 0.2695 0.4569 0.067 Uiso 1 1 calc R . .
H04C H 0.4043 0.2296 0.4420 0.067 Uiso 1 1 calc R . .
C33 C 0.53725(19) 0.14195(15) 0.40602(11) 0.0518(6) Uani 1 1 d . . .
H16A H 0.4940 0.1109 0.4234 0.078 Uiso 1 1 calc R . .
H16B H 0.5861 0.1561 0.4334 0.078 Uiso 1 1 calc R . .
H16C H 0.5611 0.1131 0.3766 0.078 Uiso 1 1 calc R . .
C38 C 0.25328(19) 0.31529(19) 0.18349(14) 0.0675(8) Uani 1 1 d U . .
H8A H 0.2021 0.2810 0.1817 0.101 Uiso 1 1 calc R . .
H8B H 0.2519 0.3442 0.1493 0.101 Uiso 1 1 calc R . .
H8C H 0.2506 0.3500 0.2144 0.101 Uiso 1 1 calc R . .
C40 C 0.65137(15) 0.38706(11) 0.21256(9) 0.0347(5) Uani 1 1 d . . .
C41 C 0.73270(15) 0.40520(12) 0.24099(10) 0.0391(5) Uani 1 1 d . . .
C42 C 0.79921(18) 0.43344(13) 0.21046(12) 0.0488(6) Uani 1 1 d . . .
H11 H 0.8560 0.4458 0.2285 0.059 Uiso 1 1 calc R . .
C43 C 0.7837(2) 0.44353(14) 0.15490(13) 0.0568(7) Uani 1 1 d . . .
H051 H 0.8301 0.4620 0.1349 0.068 Uiso 1 1 calc R . .
C44 C 0.7014(2) 0.42710(13) 0.12768(11) 0.0517(7) Uani 1 1 d . . .
H040 H 0.6916 0.4354 0.0893 0.062 Uiso 1 1 calc R . .
C45 C 0.63198(17) 0.39826(11) 0.15603(10) 0.0401(5) Uani 1 1 d . . .
C51 C 0.54087(18) 0.38103(13) 0.12646(10) 0.0451(6) Uani 1 1 d . . .
H042 H 0.5221 0.3303 0.1391 0.054 Uiso 1 1 calc R . .
C52 C 0.4696(2) 0.43783(17) 0.13936(13) 0.0694(9) Uani 1 1 d . . .
H20A H 0.4631 0.4371 0.1788 0.104 Uiso 1 1 calc R . .
H20B H 0.4127 0.4243 0.1190 0.104 Uiso 1 1 calc R . .
H20C H 0.4872 0.4886 0.1285 0.104 Uiso 1 1 calc R . .
C53 C 0.5409(2) 0.37774(18) 0.06381(11) 0.0647(8) Uani 1 1 d . . .
H05E H 0.5502 0.4286 0.0496 0.097 Uiso 1 1 calc R . .
H05F H 0.4835 0.3581 0.0476 0.097 Uiso 1 1 calc R . .
H05G H 0.5890 0.3444 0.0542 0.097 Uiso 1 1 calc R . .
C57 C 0.7537(2) 0.47867(15) 0.32829(12) 0.0581(7) Uani 1 1 d . . .
H03A H 0.8015 0.5082 0.3141 0.087 Uiso 1 1 calc R . .
H03B H 0.7648 0.4745 0.3682 0.087 Uiso 1 1 calc R . .
H03C H 0.6964 0.5039 0.3188 0.087 Uiso 1 1 calc R . .
C58 C 0.83814(17) 0.35745(18) 0.32028(13) 0.0600(7) Uani 1 1 d . . .
H03D H 0.8363 0.3070 0.3037 0.090 Uiso 1 1 calc R . .
H03E H 0.8453 0.3527 0.3603 0.090 Uiso 1 1 calc R . .
H03F H 0.8885 0.3858 0.3081 0.090 Uiso 1 1 calc R . .
C59 C 0.75122(15) 0.39928(13) 0.30265(10) 0.0427(5) Uani 1 1 d . . .
H046 H 0.7011 0.3706 0.3169 0.051 Uiso 1 1 calc R . .
C61 C 0.91532(13) -0.03032(13) 0.18400(10) 0.0375(5) Uani 1 1 d . . .
C62 C 0.90879(14) -0.10926(13) 0.18463(10) 0.0393(5) Uani 1 1 d . . .
C63 C 0.93307(15) -0.14467(14) 0.23458(11) 0.0463(6) Uani 1 1 d . . .
H5 H 0.9299 -0.1982 0.2370 0.056 Uiso 1 1 calc R . .
C64 C 0.96171(16) -0.10322(16) 0.28064(12) 0.0526(6) Uani 1 1 d . . .
H55 H 0.9778 -0.1285 0.3143 0.063 Uiso 1 1 calc R . .
C65 C 0.96733(15) -0.02515(16) 0.27831(12) 0.0511(6) Uani 1 1 d . . .
H65 H 0.9872 0.0024 0.3104 0.061 Uiso 1 1 calc R . .
C66 C 0.94427(14) 0.01343(14) 0.22945(11) 0.0434(6) Uani 1 1 d . . .
C71 C 0.94984(16) 0.09901(14) 0.22570(12) 0.0506(6) Uani 1 1 d . . .
H4 H 0.9081 0.1155 0.1938 0.061 Uiso 1 1 calc R . .
C72 C 1.04365(19) 0.12363(16) 0.21479(15) 0.0673(9) Uani 1 1 d . . .
H52A H 1.0860 0.1085 0.2457 0.101 Uiso 1 1 calc R . .
H52B H 1.0451 0.1787 0.2105 0.101 Uiso 1 1 calc R . .
H52C H 1.0599 0.0995 0.1811 0.101 Uiso 1 1 calc R . .
C73 C 0.92176(19) 0.13879(17) 0.27683(14) 0.0667(9) Uani 1 1 d . . .
H54A H 0.8624 0.1212 0.2842 0.100 Uiso 1 1 calc R . .
H54B H 0.9202 0.1935 0.2707 0.100 Uiso 1 1 calc R . .
H54C H 0.9647 0.1271 0.3083 0.100 Uiso 1 1 calc R . .
C77 C 0.77580(15) -0.17297(14) 0.13553(11) 0.0440(5) Uani 1 1 d . . .
H6A H 0.7676 -0.2049 0.1674 0.066 Uiso 1 1 calc R . .
H6B H 0.7543 -0.1998 0.1019 0.066 Uiso 1 1 calc R . .
H6C H 0.7421 -0.1260 0.1380 0.066 Uiso 1 1 calc R . .
C78 C 0.92751(19) -0.22770(16) 0.12820(14) 0.0643(8) Uani 1 1 d . . .
H53A H 0.9913 -0.2159 0.1299 0.096 Uiso 1 1 calc R . .
H53B H 0.9083 -0.2512 0.0928 0.096 Uiso 1 1 calc R . .
H53C H 0.9167 -0.2626 0.1579 0.096 Uiso 1 1 calc R . .
C79 C 0.87459(15) -0.15463(12) 0.13445(10) 0.0405(5) Uani 1 1 d . . .
H3 H 0.8811 -0.1227 0.1014 0.049 Uiso 1 1 calc R . .
C81 C 0.76180(15) 0.07841(12) 0.01325(9) 0.0387(5) Uani 1 1 d . . .
C82 C 0.76281(18) 0.15392(13) -0.00374(10) 0.0460(6) Uani 1 1 d . . .
C83 C 0.6995(2) 0.17413(15) -0.04722(11) 0.0549(7) Uani 1 1 d . . .
H049 H 0.6983 0.2245 -0.0606 0.066 Uiso 1 1 calc R . .
C84 C 0.6399(2) 0.12298(16) -0.07056(11) 0.0550(7) Uani 1 1 d . . .
H15 H 0.5963 0.1390 -0.0987 0.066 Uiso 1 1 calc R . .
C85 C 0.64175(17) 0.04871(15) -0.05416(10) 0.0483(6) Uani 1 1 d . . .
H048 H 0.5997 0.0140 -0.0712 0.058 Uiso 1 1 calc R . .
C86 C 0.70513(16) 0.02390(13) -0.01255(10) 0.0393(5) Uani 1 1 d . . .
C91 C 0.71504(17) -0.06010(13) 0.00014(10) 0.0419(5) Uani 1 1 d . . .
H015 H 0.7309 -0.0657 0.0405 0.050 Uiso 1 1 calc R . .
C92 C 0.79181(19) -0.09354(14) -0.02941(11) 0.0506(6) Uani 1 1 d . . .
H04D H 0.8004 -0.1467 -0.0190 0.076 Uiso 1 1 calc R . .
H04E H 0.8467 -0.0653 -0.0189 0.076 Uiso 1 1 calc R . .
H04F H 0.7772 -0.0899 -0.0692 0.076 Uiso 1 1 calc R . .
C93 C 0.63003(19) -0.10503(15) -0.01514(11) 0.0530(7) Uani 1 1 d . . .
H05H H 0.5807 -0.0824 0.0025 0.080 Uiso 1 1 calc R . .
H05I H 0.6387 -0.1574 -0.0027 0.080 Uiso 1 1 calc R . .
H05J H 0.6160 -0.1042 -0.0550 0.080 Uiso 1 1 calc R . .
C97 C 0.9075(2) 0.21958(17) -0.01692(16) 0.0763(10) Uani 1 1 d . . .
H51A H 0.9324 0.1698 -0.0239 0.114 Uiso 1 1 calc R . .
H51B H 0.9542 0.2519 0.0011 0.114 Uiso 1 1 calc R . .
H51C H 0.8842 0.2426 -0.0518 0.114 Uiso 1 1 calc R . .
C98 C 0.7905(2) 0.28950(14) 0.02820(14) 0.0679(9) Uani 1 1 d . . .
H19A H 0.8359 0.3229 0.0465 0.102 Uiso 1 1 calc R . .
H19B H 0.7403 0.2851 0.0506 0.102 Uiso 1 1 calc R . .
H19C H 0.7695 0.3106 -0.0077 0.102 Uiso 1 1 calc R . .
C99 C 0.8310(2) 0.21089(14) 0.02060(13) 0.0553(7) Uani 1 1 d . . .
H9 H 0.8567 0.1920 0.0572 0.066 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
C6A C1A C2A 116.9(5) . . ?
C6A C1A C10A 119.9(6) . . ?
C2A C1A C10A 123.2(6) . . ?
C3A C2A C1A 122.8(6) . . ?
C3A C2A H2AA 118.6 . . ?
C1A C2A H2AA 118.6 . . ?
C2A C3A C4A 118.6(6) . . ?
C2A C3A H3AA 120.7 . . ?
C4A C3A H3AA 120.7 . . ?
C5A C4A C3A 120.7(6) . . ?
C5A C4A H4AA 119.7 . . ?
C3A C4A H4AA 119.7 . . ?
C4A C5A C6A 120.3(6) . . ?
C4A C5A H5AA 119.8 . . ?
C6A C5A H5AA 119.8 . . ?
C5A C6A C1A 120.7(6) . . ?
C5A C6A H6AA 119.7 . . ?
C1A C6A H6AA 119.7 . . ?
C2B C1B C6B 117.2(7) . . ?
C2B C1B C10B 121.8(8) . . ?
C6B C1B C10B 120.9(8) . . ?
C3B C2B C1B 122.9(8) . . ?
C3B C2B H2BA 118.6 . . ?
C1B C2B H2BA 118.6 . . ?
C2B C3B C4B 118.1(8) . . ?
C2B C3B H3BA 121.0 . . ?
C4B C3B H3BA 121.0 . . ?
C5B C4B C3B 121.7(8) . . ?
C5B C4B H4BA 119.2 . . ?
C3B C4B H4BA 119.2 . . ?
C4B C5B C6B 120.0(8) . . ?
C4B C5B H5BA 120.0 . . ?
C6B C5B H5BA 120.0 . . ?
C5B C6B C1B 120.2(8) . . ?
C5B C6B H6BA 119.9 . . ?
C1B C6B H6BA 119.9 . . ?
C1B C10B H10D 109.5 . . ?
C1B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C1B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C6C C1C C2C 116.5(9) . . ?
C6C C1C C10C 122.4(11) . . ?
C2C C1C C10C 121.1(11) . . ?
C3C C2C C1C 122.7(11) . . ?
C3C C2C H2CA 118.6 . . ?
C1C C2C H2CA 118.6 . . ?
C2C C3C C4C 118.6(11) . . ?
C2C C3C H3CA 120.7 . . ?
C4C C3C H3CA 120.7 . . ?
C5C C4C C3C 121.7(11) . . ?
C5C C4C H4CA 119.2 . . ?
C3C C4C H4CA 119.2 . . ?
C4C C5C C6C 119.0(11) . . ?
C4C C5C H5CA 120.5 . . ?
C6C C5C H5CA 120.5 . . ?
C1C C6C C5C 121.5(10) . . ?
C1C C6C H6CA 119.3 . . ?
C5C C6C H6CA 119.3 . . ?
C6D C1D C2D 116.6(9) . . ?
C6D C1D C10D 123.5(11) . . ?
C2D C1D C10D 119.9(10) . . ?
C3D C2D C1D 123.0(10) . . ?
C3D C2D H2DA 118.5 . . ?
C1D C2D H2DA 118.5 . . ?
C2D C3D C4D 117.9(11) . . ?
C2D C3D H3DA 121.1 . . ?
C4D C3D H3DA 121.1 . . ?
C5D C4D C3D 122.4(11) . . ?
C5D C4D H4DA 118.8 . . ?
C3D C4D H4DA 118.8 . . ?
C4D C5D C6D 118.8(11) . . ?
C4D C5D H5DA 120.6 . . ?
C6D C5D H5DA 120.6 . . ?
C1D C6D C5D 121.4(10) . . ?
C1D C6D H6DA 119.3 . . ?
C5D C6D H6DA 119.3 . . ?
C6E C1E C2E 115.3(9) . . ?
C6E C1E C10E 122.1(11) . . ?
C2E C1E C10E 122.6(10) . . ?
C3E C2E C1E 123.1(10) . . ?
C3E C2E H2EA 118.4 . . ?
C1E C2E H2EA 118.4 . . ?
C2E C3E C4E 119.4(11) . . ?
C2E C3E H3EA 120.3 . . ?
C4E C3E H3EA 120.3 . . ?
C5E C4E C3E 120.3(11) . . ?
C5E C4E H4EA 119.8 . . ?
C3E C4E H4EA 119.8 . . ?
C4E C5E C6E 119.0(11) . . ?
C4E C5E H5EA 120.5 . . ?
C6E C5E H5EA 120.5 . . ?
C1E C6E C5E 122.8(10) . . ?
C1E C6E H6EA 118.6 . . ?
C5E C6E H6EA 118.6 . . ?
C2 Ni C1 125.81(11) . . ?
C2 Ni Si2 111.44(7) . . ?
C1 Ni Si2 97.59(7) . . ?
C2 Ni Si1 110.41(8) . . ?
C1 Ni Si1 107.18(8) . . ?
Si2 Ni Si1 101.19(2) . . ?
C009 Si1 Cl11 99.44(6) . . ?
C009 Si1 Cl12 90.73(6) . . ?
Cl11 Si1 Cl12 99.59(4) . . ?
C009 Si1 Ni 125.88(6) . . ?
Cl11 Si1 Ni 115.34(3) . . ?
Cl12 Si1 Ni 120.28(3) . . ?
C39 C37 H37A 109.5 . . ?
C39 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C39 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C1 Ni 172.6(2) . . ?
C19 Si2 Cl22 100.15(7) . . ?
C19 Si2 Cl21 99.58(7) . . ?
Cl22 Si2 Cl21 97.67(4) . . ?
C19 Si2 Ni 116.02(6) . . ?
Cl22 Si2 Ni 122.01(3) . . ?
Cl21 Si2 Ni 117.39(3) . . ?
O2 C2 Ni 175.8(2) . . ?
C19 N3 C17 110.4(2) . . ?
C19 N3 C81 127.60(18) . . ?
C17 N3 C81 121.70(19) . . ?
C19 N4 C18 110.7(2) . . ?
C19 N4 C61 128.46(18) . . ?
C18 N4 C61 120.46(19) . . ?
N12 C009 N11 104.45(16) . . ?
N12 C009 Si1 122.91(14) . . ?
N11 C009 Si1 131.54(14) . . ?
C21 C39 C37 112.1(2) . . ?
C21 C39 C38 111.6(2) . . ?
C37 C39 C38 111.5(2) . . ?
C21 C39 H035 107.1 . . ?
C37 C39 H035 107.1 . . ?
C38 C39 H035 107.1 . . ?
C009 N11 C12 110.69(16) . . ?
C009 N11 C023 127.23(16) . . ?
C12 N11 C023 121.17(16) . . ?
C009 N12 C13 110.52(17) . . ?
C009 N12 C40 127.69(16) . . ?
C13 N12 C40 121.72(16) . . ?
C13 C12 N11 107.04(18) . . ?
C13 C12 H12 126.5 . . ?
N11 C12 H12 126.5 . . ?
C12 C13 N12 107.29(18) . . ?
C12 C13 H13 126.4 . . ?
N12 C13 H13 126.4 . . ?
C18 C17 N3 107.3(2) . . ?
C18 C17 H17 126.4 . . ?
N3 C17 H17 126.4 . . ?
C17 C18 N4 107.3(2) . . ?
C17 C18 H18 126.4 . . ?
N4 C18 H18 126.4 . . ?
N4 C19 N3 104.35(18) . . ?
N4 C19 Si2 128.22(17) . . ?
N3 C19 Si2 124.45(15) . . ?
C22 C21 C023 116.2(2) . . ?
C22 C21 C39 120.7(2) . . ?
C023 C21 C39 123.0(2) . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 H011 119.3 . . ?
C21 C22 H011 119.3 . . ?
C25 C023 C21 123.9(2) . . ?
C25 C023 N11 119.24(18) . . ?
C21 C023 N11 116.80(19) . . ?
C22 C23 C24 120.9(2) . . ?
C22 C23 H053 119.6 . . ?
C24 C23 H053 119.6 . . ?
C23 C24 C25 120.5(2) . . ?
C23 C24 H044 119.7 . . ?
C25 C24 H044 119.7 . . ?
C023 C25 C24 117.0(2) . . ?
C023 C25 C31 122.56(19) . . ?
C24 C25 C31 120.4(2) . . ?
C25 C31 C33 113.2(2) . . ?
C25 C31 C32 109.89(18) . . ?
C33 C31 C32 110.7(2) . . ?
C25 C31 H036 107.6 . . ?
C33 C31 H036 107.6 . . ?
C32 C31 H036 107.6 . . ?
C31 C32 H04A 109.5 . . ?
C31 C32 H04B 109.5 . . ?
H04A C32 H04B 109.5 . . ?
C31 C32 H04C 109.5 . . ?
H04A C32 H04C 109.5 . . ?
H04B C32 H04C 109.5 . . ?
C31 C33 H16A 109.5 . . ?
C31 C33 H16B 109.5 . . ?
H16A C33 H16B 109.5 . . ?
C31 C33 H16C 109.5 . . ?
H16A C33 H16C 109.5 . . ?
H16B C33 H16C 109.5 . . ?
C39 C38 H8A 109.5 . . ?
C39 C38 H8B 109.5 . . ?
H8A C38 H8B 109.5 . . ?
C39 C38 H8C 109.5 . . ?
H8A C38 H8C 109.5 . . ?
H8B C38 H8C 109.5 . . ?
C41 C40 C45 123.6(2) . . ?
C41 C40 N12 118.3(2) . . ?
C45 C40 N12 117.9(2) . . ?
C40 C41 C42 117.2(2) . . ?
C40 C41 C59 123.7(2) . . ?
C42 C41 C59 119.0(2) . . ?
C43 C42 C41 120.9(3) . . ?
C43 C42 H11 119.5 . . ?
C41 C42 H11 119.5 . . ?
C42 C43 C44 120.8(2) . . ?
C42 C43 H051 119.6 . . ?
C44 C43 H051 119.6 . . ?
C43 C44 C45 120.9(3) . . ?
C43 C44 H040 119.5 . . ?
C45 C44 H040 119.5 . . ?
C40 C45 C44 116.4(2) . . ?
C40 C45 C51 122.4(2) . . ?
C44 C45 C51 121.2(2) . . ?
C45 C51 C52 113.0(2) . . ?
C45 C51 C53 113.4(2) . . ?
C52 C51 C53 107.4(2) . . ?
C45 C51 H042 107.6 . . ?
C52 C51 H042 107.6 . . ?
C53 C51 H042 107.6 . . ?
C51 C52 H20A 109.5 . . ?
C51 C52 H20B 109.5 . . ?
H20A C52 H20B 109.5 . . ?
C51 C52 H20C 109.5 . . ?
H20A C52 H20C 109.5 . . ?
H20B C52 H20C 109.5 . . ?
C51 C53 H05E 109.5 . . ?
C51 C53 H05F 109.5 . . ?
H05E C53 H05F 109.5 . . ?
C51 C53 H05G 109.5 . . ?
H05E C53 H05G 109.5 . . ?
H05F C53 H05G 109.5 . . ?
C59 C57 H03A 109.5 . . ?
C59 C57 H03B 109.5 . . ?
H03A C57 H03B 109.5 . . ?
C59 C57 H03C 109.5 . . ?
H03A C57 H03C 109.5 . . ?
H03B C57 H03C 109.5 . . ?
C59 C58 H03D 109.5 . . ?
C59 C58 H03E 109.5 . . ?
H03D C58 H03E 109.5 . . ?
C59 C58 H03F 109.5 . . ?
H03D C58 H03F 109.5 . . ?
H03E C58 H03F 109.5 . . ?
C41 C59 C58 112.8(2) . . ?
C41 C59 C57 109.8(2) . . ?
C58 C59 C57 109.9(2) . . ?
C41 C59 H046 108.1 . . ?
C58 C59 H046 108.1 . . ?
C57 C59 H046 108.1 . . ?
C66 C61 C62 124.3(2) . . ?
C66 C61 N4 118.6(2) . . ?
C62 C61 N4 117.0(2) . . ?
C63 C62 C61 116.5(2) . . ?
C63 C62 C79 121.0(2) . . ?
C61 C62 C79 122.5(2) . . ?
C64 C63 C62 121.0(2) . . ?
C64 C63 H5 119.5 . . ?
C62 C63 H5 119.5 . . ?
C63 C64 C65 120.8(3) . . ?
C63 C64 H55 119.6 . . ?
C65 C64 H55 119.6 . . ?
C64 C65 C66 120.9(2) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C61 C66 C65 116.6(2) . . ?
C61 C66 C71 121.4(2) . . ?
C65 C66 C71 122.0(2) . . ?
C66 C71 C72 110.6(2) . . ?
C66 C71 C73 112.8(3) . . ?
C72 C71 C73 110.2(2) . . ?
C66 C71 H4 107.7 . . ?
C72 C71 H4 107.7 . . ?
C73 C71 H4 107.7 . . ?
C71 C72 H52A 109.5 . . ?
C71 C72 H52B 109.5 . . ?
H52A C72 H52B 109.5 . . ?
C71 C72 H52C 109.5 . . ?
H52A C72 H52C 109.5 . . ?
H52B C72 H52C 109.5 . . ?
C71 C73 H54A 109.5 . . ?
C71 C73 H54B 109.5 . . ?
H54A C73 H54B 109.5 . . ?
C71 C73 H54C 109.5 . . ?
H54A C73 H54C 109.5 . . ?
H54B C73 H54C 109.5 . . ?
C79 C77 H6A 109.5 . . ?
C79 C77 H6B 109.5 . . ?
H6A C77 H6B 109.5 . . ?
C79 C77 H6C 109.5 . . ?
H6A C77 H6C 109.5 . . ?
H6B C77 H6C 109.5 . . ?
C79 C78 H53A 109.5 . . ?
C79 C78 H53B 109.5 . . ?
H53A C78 H53B 109.5 . . ?
C79 C78 H53C 109.5 . . ?
H53A C78 H53C 109.5 . . ?
H53B C78 H53C 109.5 . . ?
C62 C79 C77 110.80(19) . . ?
C62 C79 C78 112.8(2) . . ?
C77 C79 C78 109.9(2) . . ?
C62 C79 H3 107.7 . . ?
C77 C79 H3 107.7 . . ?
C78 C79 H3 107.7 . . ?
C86 C81 C82 123.2(2) . . ?
C86 C81 N3 117.88(19) . . ?
C82 C81 N3 118.7(2) . . ?
C81 C82 C83 116.2(2) . . ?
C81 C82 C99 122.8(2) . . ?
C83 C82 C99 120.8(2) . . ?
C84 C83 C82 121.4(2) . . ?
C84 C83 H049 119.3 . . ?
C82 C83 H049 119.3 . . ?
C83 C84 C85 121.3(3) . . ?
C83 C84 H15 119.4 . . ?
C85 C84 H15 119.4 . . ?
C84 C85 C86 120.4(3) . . ?
C84 C85 H048 119.8 . . ?
C86 C85 H048 119.8 . . ?
C81 C86 C85 117.2(2) . . ?
C81 C86 C91 122.5(2) . . ?
C85 C86 C91 120.1(2) . . ?
C86 C91 C93 113.3(2) . . ?
C86 C91 C92 110.03(19) . . ?
C93 C91 C92 109.6(2) . . ?
C86 C91 H015 107.9 . . ?
C93 C91 H015 107.9 . . ?
C92 C91 H015 107.9 . . ?
C91 C92 H04D 109.5 . . ?
C91 C92 H04E 109.5 . . ?
H04D C92 H04E 109.5 . . ?
C91 C92 H04F 109.5 . . ?
H04D C92 H04F 109.5 . . ?
H04E C92 H04F 109.5 . . ?
C91 C93 H05H 109.5 . . ?
C91 C93 H05I 109.5 . . ?
H05H C93 H05I 109.5 . . ?
C91 C93 H05J 109.5 . . ?
H05H C93 H05J 109.5 . . ?
H05I C93 H05J 109.5 . . ?
C99 C97 H51A 109.5 . . ?
C99 C97 H51B 109.5 . . ?
H51A C97 H51B 109.5 . . ?
C99 C97 H51C 109.5 . . ?
H51A C97 H51C 109.5 . . ?
H51B C97 H51C 109.5 . . ?
C99 C98 H19A 109.5 . . ?
C99 C98 H19B 109.5 . . ?
H19A C98 H19B 109.5 . . ?
C99 C98 H19C 109.5 . . ?
H19A C98 H19C 109.5 . . ?
H19B C98 H19C 109.5 . . ?
C82 C99 C98 112.7(3) . . ?
C82 C99 C97 110.3(2) . . ?
C98 C99 C97 108.0(2) . . ?
C82 C99 H9 108.6 . . ?
C98 C99 H9 108.6 . . ?
C97 C99 H9 108.6 . . ?
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
C1A C6A 1.389(7) . ?
C1A C2A 1.394(7) . ?
C1A C10A 1.485(8) . ?
C2A C3A 1.364(7) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.374(7) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.365(8) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.380(7) . ?
C5A H5AA 0.9500 . ?
C6A H6AA 0.9500 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C1B C2B 1.389(9) . ?
C1B C6B 1.393(9) . ?
C1B C10B 1.479(10) . ?
C2B C3B 1.352(9) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.379(9) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.348(10) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.382(9) . ?
C5B H5BA 0.9500 . ?
C6B H6BA 0.9500 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C1C C6C 1.382(10) . ?
C1C C2C 1.393(10) . ?
C1C C10C 1.482(10) . ?
C2C C3C 1.355(10) . ?
C2C H2CA 0.9500 . ?
C3C C4C 1.375(10) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.350(10) . ?
C4C H4CA 0.9500 . ?
C5C C6C 1.392(10) . ?
C5C H5CA 0.9500 . ?
C6C H6CA 0.9500 . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
C1D C6D 1.376(10) . ?
C1D C2D 1.395(10) . ?
C1D C10D 1.482(10) . ?
C2D C3D 1.356(10) . ?
C2D H2DA 0.9500 . ?
C3D C4D 1.368(10) . ?
C3D H3DA 0.9500 . ?
C4D C5D 1.347(11) . ?
C4D H4DA 0.9500 . ?
C5D C6D 1.389(10) . ?
C5D H5DA 0.9500 . ?
C6D H6DA 0.9500 . ?
C10D H10J 0.9800 . ?
C10D H10K 0.9800 . ?
C10D H10L 0.9800 . ?
C1E C6E 1.380(10) . ?
C1E C2E 1.386(10) . ?
C1E C10E 1.487(10) . ?
C2E C3E 1.353(10) . ?
C2E H2EA 0.9500 . ?
C3E C4E 1.377(10) . ?
C3E H3EA 0.9500 . ?
C4E C5E 1.354(10) . ?
C4E H4EA 0.9500 . ?
C5E C6E 1.381(10) . ?
C5E H5EA 0.9500 . ?
C6E H6EA 0.9500 . ?
C10E H10M 0.9800 . ?
C10E H10N 0.9800 . ?
C10E H10O 0.9800 . ?
Ni C2 1.764(2) . ?
Ni C1 1.765(3) . ?
Ni Si2 2.1854(7) . ?
Ni Si1 2.1955(9) . ?
Si1 C009 1.985(2) . ?
Si1 Cl11 2.1183(8) . ?
Si1 Cl12 2.1443(10) . ?
O1 C1 1.154(3) . ?
C37 C39 1.521(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Si2 C19 2.002(2) . ?
Si2 Cl22 2.1197(8) . ?
Si2 Cl21 2.1296(9) . ?
O2 C2 1.152(3) . ?
N3 C19 1.370(3) . ?
N3 C17 1.389(3) . ?
N3 C81 1.458(3) . ?
N4 C19 1.364(3) . ?
N4 C18 1.388(3) . ?
N4 C61 1.453(3) . ?
C009 N12 1.360(2) . ?
C009 N11 1.368(3) . ?
C39 C21 1.515(3) . ?
C39 C38 1.523(4) . ?
C39 H035 1.0000 . ?
N11 C12 1.383(3) . ?
N11 C023 1.450(3) . ?
N12 C13 1.388(3) . ?
N12 C40 1.457(3) . ?
C12 C13 1.338(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C17 C18 1.335(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C21 C22 1.390(3) . ?
C21 C023 1.402(3) . ?
C22 C23 1.375(4) . ?
C22 H011 0.9500 . ?
C023 C25 1.391(3) . ?
C23 C24 1.381(4) . ?
C23 H053 0.9500 . ?
C24 C25 1.394(3) . ?
C24 H044 0.9500 . ?
C25 C31 1.516(3) . ?
C31 C33 1.525(3) . ?
C31 C32 1.534(3) . ?
C31 H036 1.0000 . ?
C32 H04A 0.9800 . ?
C32 H04B 0.9800 . ?
C32 H04C 0.9800 . ?
C33 H16A 0.9800 . ?
C33 H16B 0.9800 . ?
C33 H16C 0.9800 . ?
C38 H8A 0.9800 . ?
C38 H8B 0.9800 . ?
C38 H8C 0.9800 . ?
C40 C41 1.389(3) . ?
C40 C45 1.402(3) . ?
C41 C42 1.399(3) . ?
C41 C59 1.513(4) . ?
C42 C43 1.371(4) . ?
C42 H11 0.9500 . ?
C43 C44 1.383(4) . ?
C43 H051 0.9500 . ?
C44 C45 1.405(3) . ?
C44 H040 0.9500 . ?
C45 C51 1.521(4) . ?
C51 C52 1.526(4) . ?
C51 C53 1.536(4) . ?
C51 H042 1.0000 . ?
C52 H20A 0.9800 . ?
C52 H20B 0.9800 . ?
C52 H20C 0.9800 . ?
C53 H05E 0.9800 . ?
C53 H05F 0.9800 . ?
C53 H05G 0.9800 . ?
C57 C59 1.538(3) . ?
C57 H03A 0.9800 . ?
C57 H03B 0.9800 . ?
C57 H03C 0.9800 . ?
C58 C59 1.531(4) . ?
C58 H03D 0.9800 . ?
C58 H03E 0.9800 . ?
C58 H03F 0.9800 . ?
C59 H046 1.0000 . ?
C61 C66 1.392(3) . ?
C61 C62 1.401(3) . ?
C62 C63 1.393(4) . ?
C62 C79 1.517(3) . ?
C63 C64 1.380(4) . ?
C63 H5 0.9500 . ?
C64 C65 1.386(4) . ?
C64 H55 0.9500 . ?
C65 C66 1.393(4) . ?
C65 H65 0.9500 . ?
C66 C71 1.520(4) . ?
C71 C72 1.527(4) . ?
C71 C73 1.531(4) . ?
C71 H4 1.0000 . ?
C72 H52A 0.9800 . ?
C72 H52B 0.9800 . ?
C72 H52C 0.9800 . ?
C73 H54A 0.9800 . ?
C73 H54B 0.9800 . ?
C73 H54C 0.9800 . ?
C77 C79 1.527(3) . ?
C77 H6A 0.9800 . ?
C77 H6B 0.9800 . ?
C77 H6C 0.9800 . ?
C78 C79 1.535(3) . ?
C78 H53A 0.9800 . ?
C78 H53B 0.9800 . ?
C78 H53C 0.9800 . ?
C79 H3 1.0000 . ?
C81 C86 1.399(3) . ?
C81 C82 1.400(3) . ?
C82 C83 1.407(4) . ?
C82 C99 1.521(4) . ?
C83 C84 1.362(4) . ?
C83 H049 0.9500 . ?
C84 C85 1.374(4) . ?
C84 H15 0.9500 . ?
C85 C86 1.400(3) . ?
C85 H048 0.9500 . ?
C86 C91 1.523(3) . ?
C91 C93 1.524(4) . ?
C91 C92 1.540(3) . ?
C91 H015 1.0000 . ?
C92 H04D 0.9800 . ?
C92 H04E 0.9800 . ?
C92 H04F 0.9800 . ?
C93 H05H 0.9800 . ?
C93 H05I 0.9800 . ?
C93 H05J 0.9800 . ?
C97 C99 1.548(4) . ?
C97 H51A 0.9800 . ?
C97 H51B 0.9800 . ?
C97 H51C 0.9800 . ?
C98 C99 1.538(4) . ?
C98 H19A 0.9800 . ?
C98 H19B 0.9800 . ?
C98 H19C 0.9800 . ?
C99 H9 1.0000 . ?
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
C6A C1A C2A C3A 0.0(3) . . . . ?
C10A C1A C2A C3A 179.4(3) . . . . ?
C1A C2A C3A C4A 0.0(3) . . . . ?
C2A C3A C4A C5A -0.3(6) . . . . ?
C3A C4A C5A C6A 0.6(7) . . . . ?
C4A C5A C6A C1A -0.6(7) . . . . ?
C2A C1A C6A C5A 0.4(5) . . . . ?
C10A C1A C6A C5A -179.1(4) . . . . ?
C6B C1B C2B C3B -0.1(3) . . . . ?
C10B C1B C2B C3B 179.6(3) . . . . ?
C1B C2B C3B C4B -0.3(3) . . . . ?
C2B C3B C4B C5B 0.7(6) . . . . ?
C3B C4B C5B C6B -0.7(8) . . . . ?
C4B C5B C6B C1B 0.3(8) . . . . ?
C2B C1B C6B C5B 0.1(6) . . . . ?
C10B C1B C6B C5B -179.6(4) . . . . ?
C6C C1C C2C C3C 0.3(3) . . . . ?
C10C C1C C2C C3C -179.8(3) . . . . ?
C1C C2C C3C C4C 0.1(3) . . . . ?
C2C C3C C4C C5C 0.1(7) . . . . ?
C3C C4C C5C C6C -0.6(9) . . . . ?
C2C C1C C6C C5C -0.8(6) . . . . ?
C10C C1C C6C C5C 179.2(5) . . . . ?
C4C C5C C6C C1C 1.0(9) . . . . ?
C6D C1D C2D C3D -0.1(3) . . . . ?
C10D C1D C2D C3D 180.0(3) . . . . ?
C1D C2D C3D C4D 0.1(3) . . . . ?
C2D C3D C4D C5D -0.4(7) . . . . ?
C3D C4D C5D C6D 0.6(9) . . . . ?
C2D C1D C6D C5D 0.4(6) . . . . ?
C10D C1D C6D C5D -179.7(5) . . . . ?
C4D C5D C6D C1D -0.6(9) . . . . ?
C6E C1E C2E C3E 0.2(3) . . . . ?
C10E C1E C2E C3E 179.9(3) . . . . ?
C1E C2E C3E C4E -0.1(3) . . . . ?
C2E C3E C4E C5E 0.5(7) . . . . ?
C3E C4E C5E C6E -0.9(9) . . . . ?
C2E C1E C6E C5E -0.6(7) . . . . ?
C10E C1E C6E C5E 179.7(5) . . . . ?
C4E C5E C6E C1E 1.0(9) . . . . ?
C2 Ni Si1 C009 78.57(11) . . . . ?
C1 Ni Si1 C009 -61.65(11) . . . . ?
Si2 Ni Si1 C009 -163.32(7) . . . . ?
C2 Ni Si1 Cl11 -156.91(8) . . . . ?
C1 Ni Si1 Cl11 62.87(8) . . . . ?
Si2 Ni Si1 Cl11 -38.80(4) . . . . ?
C2 Ni Si1 Cl12 -37.57(9) . . . . ?
C1 Ni Si1 Cl12 -177.80(8) . . . . ?
Si2 Ni Si1 Cl12 80.54(4) . . . . ?
C2 Ni C1 O1 156.3(16) . . . . ?
Si2 Ni C1 O1 32.9(17) . . . . ?
Si1 Ni C1 O1 -71.4(17) . . . . ?
C2 Ni Si2 C19 -36.70(12) . . . . ?
C1 Ni Si2 C19 96.65(11) . . . . ?
Si1 Ni Si2 C19 -154.07(8) . . . . ?
C2 Ni Si2 Cl22 85.74(10) . . . . ?
C1 Ni Si2 Cl22 -140.90(8) . . . . ?
Si1 Ni Si2 Cl22 -31.62(4) . . . . ?
C2 Ni Si2 Cl21 -154.19(9) . . . . ?
C1 Ni Si2 Cl21 -20.83(8) . . . . ?
Si1 Ni Si2 Cl21 88.45(4) . . . . ?
C1 Ni C2 O2 -142(3) . . . . ?
Si2 Ni C2 O2 -25(3) . . . . ?
Si1 Ni C2 O2 87(3) . . . . ?
Cl11 Si1 C009 N12 -173.75(16) . . . . ?
Cl12 Si1 C009 N12 86.40(16) . . . . ?
Ni Si1 C009 N12 -42.77(19) . . . . ?
Cl11 Si1 C009 N11 20.2(2) . . . . ?
Cl12 Si1 C009 N11 -79.66(19) . . . . ?
Ni Si1 C009 N11 151.17(16) . . . . ?
N12 C009 N11 C12 -0.8(2) . . . . ?
Si1 C009 N11 C12 167.11(16) . . . . ?
N12 C009 N11 C023 168.18(18) . . . . ?
Si1 C009 N11 C023 -23.9(3) . . . . ?
N11 C009 N12 C13 1.5(2) . . . . ?
Si1 C009 N12 C13 -167.80(15) . . . . ?
N11 C009 N12 C40 -175.59(19) . . . . ?
Si1 C009 N12 C40 15.1(3) . . . . ?
C009 N11 C12 C13 -0.1(2) . . . . ?
C023 N11 C12 C13 -169.91(19) . . . . ?
N11 C12 C13 N12 1.0(2) . . . . ?
C009 N12 C13 C12 -1.6(2) . . . . ?
C40 N12 C13 C12 175.7(2) . . . . ?
C19 N3 C17 C18 -0.2(3) . . . . ?
C81 N3 C17 C18 -174.6(2) . . . . ?
N3 C17 C18 N4 0.5(3) . . . . ?
C19 N4 C18 C17 -0.7(3) . . . . ?
C61 N4 C18 C17 172.6(2) . . . . ?
C18 N4 C19 N3 0.5(2) . . . . ?
C61 N4 C19 N3 -172.00(19) . . . . ?
C18 N4 C19 Si2 -160.32(16) . . . . ?
C61 N4 C19 Si2 27.1(3) . . . . ?
C17 N3 C19 N4 -0.2(2) . . . . ?
C81 N3 C19 N4 173.79(19) . . . . ?
C17 N3 C19 Si2 161.57(16) . . . . ?
C81 N3 C19 Si2 -24.4(3) . . . . ?
Cl22 Si2 C19 N4 -30.28(18) . . . . ?
Cl21 Si2 C19 N4 -129.93(17) . . . . ?
Ni Si2 C19 N4 103.09(17) . . . . ?
Cl22 Si2 C19 N3 172.38(16) . . . . ?
Cl21 Si2 C19 N3 72.73(17) . . . . ?
Ni Si2 C19 N3 -54.25(19) . . . . ?
C37 C39 C21 C22 -63.8(3) . . . . ?
C38 C39 C21 C22 62.1(3) . . . . ?
C37 C39 C21 C023 115.8(3) . . . . ?
C38 C39 C21 C023 -118.3(2) . . . . ?
C023 C21 C22 C23 0.3(3) . . . . ?
C39 C21 C22 C23 180.0(2) . . . . ?
C22 C21 C023 C25 -1.6(3) . . . . ?
C39 C21 C023 C25 178.8(2) . . . . ?
C22 C21 C023 N11 -179.75(19) . . . . ?
C39 C21 C023 N11 0.6(3) . . . . ?
C009 N11 C023 C25 101.8(2) . . . . ?
C12 N11 C023 C25 -90.2(2) . . . . ?
C009 N11 C023 C21 -79.9(3) . . . . ?
C12 N11 C023 C21 88.1(2) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C21 C023 C25 C24 1.4(3) . . . . ?
N11 C023 C25 C24 179.60(19) . . . . ?
C21 C023 C25 C31 -176.82(19) . . . . ?
N11 C023 C25 C31 1.3(3) . . . . ?
C23 C24 C25 C023 -0.1(3) . . . . ?
C23 C24 C25 C31 178.2(2) . . . . ?
C023 C25 C31 C33 -132.5(2) . . . . ?
C24 C25 C31 C33 49.2(3) . . . . ?
C023 C25 C31 C32 103.2(2) . . . . ?
C24 C25 C31 C32 -75.0(3) . . . . ?
C009 N12 C40 C41 -103.8(2) . . . . ?
C13 N12 C40 C41 79.5(3) . . . . ?
C009 N12 C40 C45 80.7(3) . . . . ?
C13 N12 C40 C45 -96.1(2) . . . . ?
C45 C40 C41 C42 -2.5(3) . . . . ?
N12 C40 C41 C42 -177.79(18) . . . . ?
C45 C40 C41 C59 174.7(2) . . . . ?
N12 C40 C41 C59 -0.6(3) . . . . ?
C40 C41 C42 C43 0.9(3) . . . . ?
C59 C41 C42 C43 -176.5(2) . . . . ?
C41 C42 C43 C44 1.0(4) . . . . ?
C42 C43 C44 C45 -1.2(4) . . . . ?
C41 C40 C45 C44 2.3(3) . . . . ?
N12 C40 C45 C44 177.53(18) . . . . ?
C41 C40 C45 C51 -177.2(2) . . . . ?
N12 C40 C45 C51 -2.0(3) . . . . ?
C43 C44 C45 C40 -0.3(3) . . . . ?
C43 C44 C45 C51 179.2(2) . . . . ?
C40 C45 C51 C52 72.3(3) . . . . ?
C44 C45 C51 C52 -107.2(3) . . . . ?
C40 C45 C51 C53 -165.2(2) . . . . ?
C44 C45 C51 C53 15.4(3) . . . . ?
C40 C41 C59 C58 131.3(2) . . . . ?
C42 C41 C59 C58 -51.5(3) . . . . ?
C40 C41 C59 C57 -105.9(2) . . . . ?
C42 C41 C59 C57 71.3(3) . . . . ?
C19 N4 C61 C66 -93.0(3) . . . . ?
C18 N4 C61 C66 95.1(2) . . . . ?
C19 N4 C61 C62 89.5(3) . . . . ?
C18 N4 C61 C62 -82.4(3) . . . . ?
C66 C61 C62 C63 0.2(3) . . . . ?
N4 C61 C62 C63 177.47(18) . . . . ?
C66 C61 C62 C79 178.4(2) . . . . ?
N4 C61 C62 C79 -4.3(3) . . . . ?
C61 C62 C63 C64 0.1(3) . . . . ?
C79 C62 C63 C64 -178.1(2) . . . . ?
C62 C63 C64 C65 -0.2(4) . . . . ?
C63 C64 C65 C66 0.0(4) . . . . ?
C62 C61 C66 C65 -0.4(3) . . . . ?
N4 C61 C66 C65 -177.66(19) . . . . ?
C62 C61 C66 C71 179.9(2) . . . . ?
N4 C61 C66 C71 2.6(3) . . . . ?
C64 C65 C66 C61 0.3(3) . . . . ?
C64 C65 C66 C71 -180.0(2) . . . . ?
C61 C66 C71 C72 -94.3(3) . . . . ?
C65 C66 C71 C72 86.0(3) . . . . ?
C61 C66 C71 C73 141.8(2) . . . . ?
C65 C66 C71 C73 -37.9(3) . . . . ?
C63 C62 C79 C77 81.5(3) . . . . ?
C61 C62 C79 C77 -96.6(3) . . . . ?
C63 C62 C79 C78 -42.1(3) . . . . ?
C61 C62 C79 C78 139.8(2) . . . . ?
C19 N3 C81 C86 -74.1(3) . . . . ?
C17 N3 C81 C86 99.3(2) . . . . ?
C19 N3 C81 C82 110.8(2) . . . . ?
C17 N3 C81 C82 -75.8(3) . . . . ?
C86 C81 C82 C83 3.3(3) . . . . ?
N3 C81 C82 C83 178.1(2) . . . . ?
C86 C81 C82 C99 -173.4(2) . . . . ?
N3 C81 C82 C99 1.4(3) . . . . ?
C81 C82 C83 C84 1.1(4) . . . . ?
C99 C82 C83 C84 177.9(2) . . . . ?
C82 C83 C84 C85 -2.9(4) . . . . ?
C83 C84 C85 C86 0.4(4) . . . . ?
C82 C81 C86 C85 -5.7(3) . . . . ?
N3 C81 C86 C85 179.44(19) . . . . ?
C82 C81 C86 C91 169.7(2) . . . . ?
N3 C81 C86 C91 -5.2(3) . . . . ?
C84 C85 C86 C81 3.7(3) . . . . ?
C84 C85 C86 C91 -171.7(2) . . . . ?
C81 C86 C91 C93 158.6(2) . . . . ?
C85 C86 C91 C93 -26.2(3) . . . . ?
C81 C86 C91 C92 -78.3(3) . . . . ?
C85 C86 C91 C92 96.9(3) . . . . ?
C81 C82 C99 C98 -141.0(2) . . . . ?
C83 C82 C99 C98 42.4(3) . . . . ?
C81 C82 C99 C97 98.3(3) . . . . ?
C83 C82 C99 C97 -78.3(3) . . . . ?
