#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/27/4322755.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_4322755
loop_
_publ_author_name
'Michael Ruf'
'Andrew M. Lawrence'
'Bruce C. Noll'
'Cortlandt G. Pierpont'
_publ_section_title
;
 Silicon and Zinc Coordination to Peripheral Catechol Sites of
 (2,3,9,10,16,17,23,24-Octahydroxyphthalocyaninato)nickel(II).
 Phthalocyanine Coordination Chemistry at the Edge
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1992
_journal_page_last               1999
_journal_paper_doi               10.1021/ic980036g
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C41 H65 Cl3 N4 Ni0.5 O4 Si4'
_chemical_formula_weight         926.03
_chemical_name_common            NiPc(OsiMe₂t-Bu)₈^.^2CHCl₃
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.7990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4045(2)
_cell_length_b                   23.1604(3)
_cell_length_c                   15.4997(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    141(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.44
_cell_volume                     5079.34(12)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      141(2)
_diffrn_measurement_device       'Siemens PLATFORM'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26995
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'measured on completion'
_diffrn_standards_number         50
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.062
_refine_ls_goodness_of_fit_obs   1.074
_refine_ls_hydrogen_treatment    'riding, w/riding isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_restrained_S_obs      1.074
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_obs          0.0455
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0463P)²+7.5439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1215
_refine_ls_wR_factor_obs         0.1086
_reflns_number_observed          7482
_reflns_number_total             8920
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980036g_1.cif
_cod_data_source_block           bc115
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+7.5439P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+7.5439P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C41 H65 Cl3 N4 Ni0.50 O4 Si4'
_cod_database_code               4322755
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni Ni 0.0000 0.5000 0.5000 0.01516(11) Uani 1 d S .
N1 N 0.02012(14) 0.41864(8) 0.50375(13) 0.0170(4) Uani 1 d . .
N2 N 0.16111(14) 0.41023(8) 0.43902(13) 0.0186(4) Uani 1 d . .
N3 N 0.10849(14) 0.50957(8) 0.44790(13) 0.0167(4) Uani 1 d . .
N4 N 0.11111(15) 0.61404(9) 0.43052(13) 0.0192(4) Uani 1 d . .
O1 O 0.00079(13) 0.16388(7) 0.55500(12) 0.0233(4) Uani 1 d . .
O2 O 0.16335(13) 0.17664(7) 0.49139(12) 0.0247(4) Uani 1 d . .
O3 O 0.42203(13) 0.48284(8) 0.24617(12) 0.0281(4) Uani 1 d . .
O4 O 0.39881(13) 0.59836(8) 0.25228(12) 0.0252(4) Uani 1 d . .
Si1 Si 0.03993(5) 0.12331(3) 0.64393(5) 0.0220(2) Uani 1 d . .
Si2 Si 0.20023(5) 0.15063(3) 0.40242(5) 0.0247(2) Uani 1 d . .
Si3 Si 0.50244(5) 0.42992(3) 0.25832(5) 0.0276(2) Uani 1 d . .
Si4 Si 0.37453(6) 0.61709(4) 0.14569(5) 0.0324(2) Uani 1 d . .
C1 C -0.0356(2) 0.37731(10) 0.5340(2) 0.0180(5) Uani 1 d . .
C2 C 0.0028(2) 0.32008(10) 0.5262(2) 0.0188(5) Uani 1 d . .
C3 C -0.0268(2) 0.26541(10) 0.5488(2) 0.0215(5) Uani 1 d . .
H3A H -0.0827(2) 0.26082(10) 0.5723(2) 0.026 Uiso 1 calc R .
C4 C 0.0281(2) 0.21831(10) 0.5358(2) 0.0206(5) Uani 1 d . .
C5 C 0.1116(2) 0.22556(10) 0.4999(2) 0.0213(5) Uani 1 d . .
C6 C 0.1408(2) 0.27987(11) 0.4782(2) 0.0221(5) Uani 1 d . .
H6A H 0.1968(2) 0.28483(11) 0.4551(2) 0.026 Uiso 1 calc R .
C7 C 0.0845(2) 0.32719(10) 0.4917(2) 0.0189(5) Uani 1 d . .
C8 C 0.0933(2) 0.38886(10) 0.4767(2) 0.0180(5) Uani 1 d . .
C9 C 0.1654(2) 0.46641(10) 0.4238(2) 0.0184(5) Uani 1 d . .
C10 C 0.2349(2) 0.49102(11) 0.3771(2) 0.0199(5) Uani 1 d . .
C11 C 0.3032(2) 0.46597(11) 0.3356(2) 0.0220(5) Uani 1 d . .
H11A H 0.3126(2) 0.42535(11) 0.3362(2) 0.026 Uiso 1 calc R .
C12 C 0.3571(2) 0.50241(11) 0.2934(2) 0.0225(5) Uani 1 d . .
C13 C 0.3428(2) 0.56342(11) 0.2935(2) 0.0210(5) Uani 1 d . .
C14 C 0.2759(2) 0.58767(11) 0.3358(2) 0.0215(5) Uani 1 d . .
H14A H 0.2676(2) 0.62833(11) 0.3372(2) 0.026 Uiso 1 calc R .
C15 C 0.2209(2) 0.55059(11) 0.3763(2) 0.0196(5) Uani 1 d . .
C16 C 0.1423(2) 0.56110(10) 0.4210(2) 0.0180(5) Uani 1 d . .
C17 C 0.0829(3) 0.05368(12) 0.6056(2) 0.0397(8) Uani 1 d . .
H17A H 0.0306(3) 0.03390(12) 0.5674(2) 0.060 Uiso 1 calc R .
H17B H 0.1072(3) 0.02923(12) 0.6564(2) 0.060 Uiso 1 calc R .
H17C H 0.1335(3) 0.06131(12) 0.5727(2) 0.060 Uiso 1 calc R .
C18 C 0.1382(2) 0.16132(13) 0.7163(2) 0.0364(7) Uani 1 d . .
H18A H 0.1150(2) 0.19785(13) 0.7362(2) 0.055 Uiso 1 calc R .
H18B H 0.1889(2) 0.16915(13) 0.6837(2) 0.055 Uiso 1 calc R .
H18C H 0.1626(2) 0.13706(13) 0.7673(2) 0.055 Uiso 1 calc R .
C19 C -0.0660(2) 0.11186(12) 0.6984(2) 0.0268(6) Uani 1 d . .
C20 C -0.0443(2) 0.06496(13) 0.7694(2) 0.0344(7) Uani 1 d . .
H20A H 0.0098(2) 0.07696(13) 0.8141(2) 0.052 Uiso 1 calc R .
H20B H -0.0292(2) 0.02867(13) 0.7426(2) 0.052 Uiso 1 calc R .
H20C H -0.0996(2) 0.05935(13) 0.7970(2) 0.052 Uiso 1 calc R .
C21 C -0.0903(3) 0.16809(14) 0.7419(3) 0.0553(10) Uani 1 d . .
H21A H -0.0358(3) 0.18048(14) 0.7857(3) 0.083 Uiso 1 calc R .
H21B H -0.1445(3) 0.16149(14) 0.7706(3) 0.083 Uiso 1 calc R .
H21C H -0.1061(3) 0.19818(14) 0.6971(3) 0.083 Uiso 1 calc R .
C22 C -0.1507(2) 0.0920(2) 0.6295(2) 0.0524(10) Uani 1 d . .
H22A H -0.1345(2) 0.0561(2) 0.6022(2) 0.079 Uiso 1 calc R .
H22B H -0.1666(2) 0.1219(2) 0.5844(2) 0.079 Uiso 1 calc R .
H22C H -0.2050(2) 0.0852(2) 0.6579(2) 0.079 Uiso 1 calc R .
C23 C 0.2730(2) 0.08680(13) 0.4468(2) 0.0367(7) Uani 1 d . .
H23A H 0.2332(2) 0.05881(13) 0.4703(2) 0.055 Uiso 1 calc R .
H23B H 0.3244(2) 0.09932(13) 0.4937(2) 0.055 Uiso 1 calc R .
H23C H 0.2996(2) 0.06877(13) 0.3996(2) 0.055 Uiso 1 calc R .
C24 C 0.2749(2) 0.20470(13) 0.3571(2) 0.0375(7) Uani 1 d . .
H24A H 0.2360(2) 0.23797(13) 0.3341(2) 0.056 Uiso 1 calc R .
H24B H 0.3015(2) 0.18696(13) 0.3097(2) 0.056 Uiso 1 calc R .
H24C H 0.3264(2) 0.21750(13) 0.4039(2) 0.056 Uiso 1 calc R .
C25 C 0.0954(2) 0.12870(12) 0.3164(2) 0.0293(6) Uani 1 d . .
C26 C 0.0368(2) 0.18150(13) 0.2783(2) 0.0375(7) Uani 1 d . .
H26A H 0.0770(2) 0.20818(13) 0.2527(2) 0.056 Uiso 1 calc R .
H26B H 0.0120(2) 0.20112(13) 0.3252(2) 0.056 Uiso 1 calc R .
H26C H -0.0159(2) 0.16881(13) 0.2327(2) 0.056 Uiso 1 calc R .
C27 C 0.0308(2) 0.08767(13) 0.3561(2) 0.0361(7) Uani 1 d . .
H27A H 0.0670(2) 0.05373(13) 0.3807(2) 0.054 Uiso 1 calc R .
H27B H -0.0219(2) 0.07540(13) 0.3102(2) 0.054 Uiso 1 calc R .
H27C H 0.0060(2) 0.10770(13) 0.4027(2) 0.054 Uiso 1 calc R .
C28 C 0.1312(3) 0.09699(15) 0.2408(2) 0.0454(8) Uani 1 d . .
H28A H 0.1726(3) 0.12278(15) 0.2150(2) 0.068 Uiso 1 calc R .
H28B H 0.0771(3) 0.08574(15) 0.1956(2) 0.068 Uiso 1 calc R .
H28C H 0.1666(3) 0.06243(15) 0.2639(2) 0.068 Uiso 1 calc R .
C29 C 0.4519(2) 0.36000(13) 0.2879(3) 0.0493(9) Uani 1 d . .
H29A H 0.4356(2) 0.36320(13) 0.3464(3) 0.074 Uiso 1 calc R .
H29B H 0.4986(2) 0.32920(13) 0.2882(3) 0.074 Uiso 1 calc R .
H29C H 0.3949(2) 0.35092(13) 0.2447(3) 0.074 Uiso 1 calc R .
C30 C 0.5337(2) 0.4245(2) 0.1472(2) 0.0537(10) Uani 1 d . .
H30A H 0.5602(2) 0.4613(2) 0.1322(2) 0.081 Uiso 1 calc R .
H30B H 0.4769(2) 0.4155(2) 0.1038(2) 0.081 Uiso 1 calc R .
H30C H 0.5806(2) 0.3938(2) 0.1473(2) 0.081 Uiso 1 calc R .
C31 C 0.6064(2) 0.45273(14) 0.3439(2) 0.0341(7) Uani 1 d . .
C32 C 0.6564(3) 0.5047(2) 0.3114(3) 0.0563(10) Uani 1 d . .
H32A H 0.6116(3) 0.5368(2) 0.2980(3) 0.084 Uiso 1 calc R .
H32B H 0.6800(3) 0.4939(2) 0.2583(3) 0.084 Uiso 1 calc R .
H32C H 0.7094(3) 0.5166(2) 0.3572(3) 0.084 Uiso 1 calc R .
C33 C 0.5709(2) 0.4698(2) 0.4287(2) 0.0441(8) Uani 1 d . .
H33A H 0.5389(2) 0.4367(2) 0.4498(2) 0.066 Uiso 1 calc R .
H33B H 0.5265(2) 0.5021(2) 0.4162(2) 0.066 Uiso 1 calc R .
H33C H 0.6248(2) 0.4813(2) 0.4739(2) 0.066 Uiso 1 calc R .
C34 C 0.6771(3) 0.4023(2) 0.3649(3) 0.0565(10) Uani 1 d . .
H34A H 0.6453(3) 0.3691(2) 0.3857(3) 0.085 Uiso 1 calc R .
H34B H 0.7302(3) 0.4143(2) 0.4106(3) 0.085 Uiso 1 calc R .
H34C H 0.7006(3) 0.3916(2) 0.3117(3) 0.085 Uiso 1 calc R .
C35 C 0.4942(3) 0.6293(2) 0.1205(3) 0.077(2) Uani 1 d . .
H35A H 0.5250(3) 0.6612(2) 0.1565(3) 0.116 Uiso 1 calc R .
H35B H 0.4886(3) 0.6390(2) 0.0582(3) 0.116 Uiso 1 calc R .
H35C H 0.5321(3) 0.5942(2) 0.1335(3) 0.116 Uiso 1 calc R .
C36 C 0.3111(3) 0.5571(2) 0.0799(2) 0.0556(10) Uani 1 d . .
H36A H 0.2486(3) 0.5522(2) 0.0953(2) 0.083 Uiso 1 calc R .
H36B H 0.3474(3) 0.5213(2) 0.0926(2) 0.083 Uiso 1 calc R .
H36C H 0.3039(3) 0.5662(2) 0.0173(2) 0.083 Uiso 1 calc R .
C37 C 0.3029(3) 0.68646(14) 0.1320(2) 0.0460(9) Uani 1 d . .
C38 C 0.3087(3) 0.7138(2) 0.0425(3) 0.0776(15) Uani 1 d . .
H38A H 0.3750(3) 0.7214(2) 0.0396(3) 0.116 Uiso 1 calc R .
H38B H 0.2733(3) 0.7501(2) 0.0358(3) 0.116 Uiso 1 calc R .
H38C H 0.2816(3) 0.6872(2) -0.0047(3) 0.116 Uiso 1 calc R .
C39 C 0.1983(3) 0.6753(2) 0.1337(3) 0.0532(9) Uani 1 d . .
H39A H 0.1925(3) 0.6579(2) 0.1901(3) 0.080 Uiso 1 calc R .
H39B H 0.1720(3) 0.6490(2) 0.0858(3) 0.080 Uiso 1 calc R .
H39C H 0.1637(3) 0.7120(2) 0.1263(3) 0.080 Uiso 1 calc R .
C40 C 0.3410(4) 0.7291(2) 0.2074(3) 0.079(2) Uani 1 d . .
H40A H 0.4079(4) 0.7370(2) 0.2079(3) 0.119 Uiso 1 calc R .
H40B H 0.3341(4) 0.7120(2) 0.2637(3) 0.119 Uiso 1 calc R .
H40C H 0.3051(4) 0.7653(2) 0.1984(3) 0.119 Uiso 1 calc R .
C1S C 0.5532(2) 0.82864(15) -0.1031(2) 0.0409(8) Uani 1 d . .
H1S H 0.5227(2) 0.85539(15) -0.1507(2) 0.049 Uiso 1 calc R .
Cl1S Cl 0.60380(9) 0.77158(6) -0.15138(9) 0.0856(4) Uani 1 d . .
Cl2S Cl 0.64163(6) 0.86714(4) -0.03197(6) 0.0482(2) Uani 1 d . .
Cl3S Cl 0.46668(8) 0.80479(6) -0.04553(7) 0.0780(4) Uani 1 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'
Cl Cl 0.1484 0.1585 '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
N3 Ni N3 180.0 3_566 . ?
N3 Ni N1 89.76(8) 3_566 3_566 ?
N3 Ni N1 90.24(8) . 3_566 ?
N3 Ni N1 90.24(8) 3_566 . ?
N3 Ni N1 89.76(8) . . ?
N1 Ni N1 180.0 3_566 . ?
C1 N1 C8 106.2(2) . . ?
C1 N1 Ni 126.8(2) . . ?
C8 N1 Ni 127.0(2) . . ?
C8 N2 C9 120.5(2) . . ?
C16 N3 C9 106.4(2) . . ?
C16 N3 Ni 126.3(2) . . ?
C9 N3 Ni 127.2(2) . . ?
C16 N4 C1 120.6(2) . 3_566 ?
C4 O1 Si1 128.9(2) . . ?
C5 O2 Si2 129.4(2) . . ?
C12 O3 Si3 135.3(2) . . ?
C13 O4 Si4 125.0(2) . . ?
O1 Si1 C18 109.40(12) . . ?
O1 Si1 C17 107.65(12) . . ?
C18 Si1 C17 110.0(2) . . ?
O1 Si1 C19 105.66(11) . . ?
C18 Si1 C19 112.55(14) . . ?
C17 Si1 C19 111.35(13) . . ?
O2 Si2 C23 102.93(12) . . ?
O2 Si2 C24 111.13(12) . . ?
C23 Si2 C24 110.21(14) . . ?
O2 Si2 C25 110.01(11) . . ?
C23 Si2 C25 111.51(14) . . ?
C24 Si2 C25 110.81(14) . . ?
O3 Si3 C30 103.15(14) . . ?
O3 Si3 C29 111.67(13) . . ?
C30 Si3 C29 110.0(2) . . ?
O3 Si3 C31 108.45(12) . . ?
C30 Si3 C31 111.9(2) . . ?
C29 Si3 C31 111.5(2) . . ?
O4 Si4 C36 109.66(14) . . ?
O4 Si4 C35 102.46(15) . . ?
C36 Si4 C35 112.2(2) . . ?
O4 Si4 C37 109.67(13) . . ?
C36 Si4 C37 111.7(2) . . ?
C35 Si4 C37 110.7(2) . . ?
N4 C1 N1 127.5(2) 3_566 . ?
N4 C1 C2 121.9(2) 3_566 . ?
N1 C1 C2 110.5(2) . . ?
C7 C2 C3 121.5(2) . . ?
C7 C2 C1 106.7(2) . . ?
C3 C2 C1 131.8(2) . . ?
C4 C3 C2 117.9(2) . . ?
O1 C4 C3 119.9(2) . . ?
O1 C4 C5 119.4(2) . . ?
C3 C4 C5 120.7(2) . . ?
O2 C5 C6 122.0(2) . . ?
O2 C5 C4 116.9(2) . . ?
C6 C5 C4 121.1(2) . . ?
C5 C6 C7 117.6(2) . . ?
C2 C7 C6 121.3(2) . . ?
C2 C7 C8 106.5(2) . . ?
C6 C7 C8 132.2(2) . . ?
N2 C8 N1 127.7(2) . . ?
N2 C8 C7 122.1(2) . . ?
N1 C8 C7 110.2(2) . . ?
N2 C9 N3 127.6(2) . . ?
N2 C9 C10 122.1(2) . . ?
N3 C9 C10 110.3(2) . . ?
C15 C10 C11 121.3(2) . . ?
C15 C10 C9 106.3(2) . . ?
C11 C10 C9 132.4(2) . . ?
C12 C11 C10 117.9(2) . . ?
O3 C12 C11 123.3(2) . . ?
O3 C12 C13 116.2(2) . . ?
C11 C12 C13 120.4(2) . . ?
O4 C13 C14 120.1(2) . . ?
O4 C13 C12 118.8(2) . . ?
C14 C13 C12 121.1(2) . . ?
C13 C14 C15 117.9(2) . . ?
C10 C15 C14 121.4(2) . . ?
C10 C15 C16 106.6(2) . . ?
C14 C15 C16 132.0(2) . . ?
N4 C16 N3 128.3(2) . . ?
N4 C16 C15 121.3(2) . . ?
N3 C16 C15 110.4(2) . . ?
C22 C19 C21 110.0(3) . . ?
C22 C19 C20 108.3(2) . . ?
C21 C19 C20 108.5(2) . . ?
C22 C19 Si1 109.5(2) . . ?
C21 C19 Si1 110.2(2) . . ?
C20 C19 Si1 110.2(2) . . ?
C27 C25 C26 108.3(3) . . ?
C27 C25 C28 108.8(2) . . ?
C26 C25 C28 108.8(2) . . ?
C27 C25 Si2 110.4(2) . . ?
C26 C25 Si2 111.5(2) . . ?
C28 C25 Si2 109.0(2) . . ?
C32 C31 C34 109.3(3) . . ?
C32 C31 C33 109.2(3) . . ?
C34 C31 C33 108.9(3) . . ?
C32 C31 Si3 110.5(2) . . ?
C34 C31 Si3 110.0(2) . . ?
C33 C31 Si3 109.0(2) . . ?
C39 C37 C38 107.7(3) . . ?
C39 C37 C40 107.7(4) . . ?
C38 C37 C40 110.2(3) . . ?
C39 C37 Si4 111.8(2) . . ?
C38 C37 Si4 109.1(3) . . ?
C40 C37 Si4 110.3(2) . . ?
Cl1S C1S Cl3S 112.0(2) . . ?
Cl1S C1S Cl2S 109.9(2) . . ?
Cl3S C1S Cl2S 109.9(2) . . ?
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
Ni N3 1.902(2) 3_566 ?
Ni N3 1.902(2) . ?
Ni N1 1.906(2) 3_566 ?
Ni N1 1.906(2) . ?
N1 C1 1.386(3) . ?
N1 C8 1.389(3) . ?
N2 C8 1.324(3) . ?
N2 C9 1.326(3) . ?
N3 C16 1.382(3) . ?
N3 C9 1.387(3) . ?
N4 C16 1.323(3) . ?
N4 C1 1.323(3) 3_566 ?
O1 C4 1.370(3) . ?
O1 Si1 1.676(2) . ?
O2 C5 1.376(3) . ?
O2 Si2 1.680(2) . ?
O3 C12 1.368(3) . ?
O3 Si3 1.673(2) . ?
O4 C13 1.381(3) . ?
O4 Si4 1.680(2) . ?
Si1 C18 1.855(3) . ?
Si1 C17 1.864(3) . ?
Si1 C19 1.895(3) . ?
Si2 C23 1.867(3) . ?
Si2 C24 1.871(3) . ?
Si2 C25 1.886(3) . ?
Si3 C30 1.865(3) . ?
Si3 C29 1.868(3) . ?
Si3 C31 1.880(3) . ?
Si4 C36 1.859(4) . ?
Si4 C35 1.859(4) . ?
Si4 C37 1.900(4) . ?
C1 N4 1.323(3) 3_566 ?
C1 C2 1.450(3) . ?
C2 C7 1.390(3) . ?
C2 C3 1.401(3) . ?
C3 C4 1.384(4) . ?
C4 C5 1.427(4) . ?
C5 C6 1.387(4) . ?
C6 C7 1.402(3) . ?
C7 C8 1.457(3) . ?
C9 C10 1.457(3) . ?
C10 C15 1.394(3) . ?
C10 C11 1.399(4) . ?
C11 C12 1.390(4) . ?
C12 C13 1.428(4) . ?
C13 C14 1.383(4) . ?
C14 C15 1.395(3) . ?
C15 C16 1.455(3) . ?
C19 C22 1.534(4) . ?
C19 C21 1.537(4) . ?
C19 C20 1.537(4) . ?
C25 C27 1.537(4) . ?
C25 C26 1.540(4) . ?
C25 C28 1.551(4) . ?
C31 C32 1.535(5) . ?
C31 C34 1.544(5) . ?
C31 C33 1.549(4) . ?
C37 C39 1.533(5) . ?
C37 C38 1.541(5) . ?
C37 C40 1.550(5) . ?
C1S Cl1S 1.744(4) . ?
C1S Cl3S 1.752(3) . ?
C1S Cl2S 1.763(3) . ?
