#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:27:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179111 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/73/4307314.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_4307314
loop_
_publ_author_name
'Mikhail Shatruk'
'Kristen E. Chambers'
'Andrey V. Prosvirin'
'Kim R. Dunbar'
_publ_contact_author_address
; 
Department of Chemistry
Texas A&M University
PO Box 30012 
College Station 
Texas 77842-3012 
USA
;
_publ_contact_author_email       dunbar@mail.chem.tamu.edu
_publ_contact_author_fax         (979)8457177
_publ_contact_author_name        'Dunbar, Kim R.'
_publ_contact_author_phone       (979)8625235
_publ_section_title
;
Systematic Investigation of Trigonal-Bipyramidal Cyanide-Bridged Clusters
of the First-Row Transition Metals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5155
_journal_page_last               5165
_journal_paper_doi               10.1021/ic061856t
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C108 H96 Cr2 N24 Ni3'
_chemical_formula_weight         2010.22
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.498(14)
_cell_length_b                   25.12(2)
_cell_length_c                   24.674(19)
_cell_measurement_reflns_used    124
_cell_measurement_temperature    110(2)
_cell_volume                     11962(16)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1327
_diffrn_reflns_av_sigmaI/netI    0.1291
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            127053
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.9598
_exptl_absorpt_correction_T_min  0.7241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4176
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.088
_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     1258
_refine_ls_number_reflns         24463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                11996
_reflns_number_total             24463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061856tsi20061216_075448.cif
_cod_data_source_block           c:\structures\ms057\try1
_cod_database_code               4307314
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
Ni1 Ni 0.638109(11) 0.454297(8) 0.840007(9) 0.03045(6) Uani 1 1 d . . .
Ni2 Ni 0.707459(12) 0.633689(9) 0.663891(9) 0.03806(7) Uani 1 1 d . . .
Ni3 Ni 0.942608(12) 0.628870(9) 0.884503(9) 0.03672(7) Uani 1 1 d . . .
Cr1 Cr 0.678297(14) 0.655447(11) 0.868677(12) 0.03349(9) Uani 1 1 d . . .
Cr2 Cr 0.858932(15) 0.477996(12) 0.747569(12) 0.03852(9) Uani 1 1 d . . .
N1 N 0.66777(7) 0.52855(6) 0.87139(6) 0.0351(4) Uani 1 1 d . . .
N2 N 0.67672(7) 0.63640(5) 0.73974(6) 0.0376(5) Uani 1 1 d . . .
N3 N 0.84373(7) 0.65661(6) 0.87388(6) 0.0388(5) Uani 1 1 d . . .
N4 N 0.71669(7) 0.45701(5) 0.79436(6) 0.0366(5) Uani 1 1 d . . .
N5 N 0.78370(7) 0.57885(6) 0.68888(6) 0.0404(5) Uani 1 1 d . . .
N6 N 0.90674(7) 0.56020(6) 0.84543(6) 0.0414(5) Uani 1 1 d . . .
N7 N 0.51195(8) 0.65265(7) 0.86031(7) 0.0558(6) Uani 1 1 d . . .
N8 N 0.69227(9) 0.67977(7) 0.99739(7) 0.0657(6) Uani 1 1 d . . .
N9 N 0.68694(9) 0.78049(6) 0.84899(7) 0.0632(6) Uani 1 1 d . . .
N10 N 0.80257(10) 0.41136(7) 0.63976(7) 0.0658(6) Uani 1 1 d . . .
N11 N 0.90962(9) 0.37238(6) 0.81356(7) 0.0632(6) Uani 1 1 d . . .
N12 N 1.00972(10) 0.49814(9) 0.71315(9) 0.0964(8) Uani 1 1 d . . .
N13 N 0.69303(7) 0.40931(5) 0.90265(6) 0.0348(4) Uani 1 1 d . . .
N14 N 0.56561(7) 0.44840(5) 0.89436(6) 0.0335(4) Uani 1 1 d . . .
N15 N 0.59531(7) 0.38378(5) 0.80374(6) 0.0348(5) Uani 1 1 d . . .
N16 N 0.56281(7) 0.48420(5) 0.77852(5) 0.0299(4) Uani 1 1 d . . .
N17 N 0.63522(7) 0.57502(5) 0.63553(6) 0.0375(5) Uani 1 1 d . . .
N18 N 0.62208(8) 0.67953(6) 0.63146(6) 0.0439(5) Uani 1 1 d . . .
N19 N 0.74378(8) 0.64503(6) 0.58837(6) 0.0466(5) Uani 1 1 d . . .
N20 N 0.77508(8) 0.69744(6) 0.68284(6) 0.0415(5) Uani 1 1 d . . .
N21 N 0.96931(7) 0.65956(6) 0.81172(6) 0.0385(5) Uani 1 1 d . . .
N22 N 0.98840(7) 0.70159(5) 0.91168(5) 0.0350(4) Uani 1 1 d . . .
N23 N 1.04004(7) 0.59377(6) 0.90889(6) 0.0454(5) Uani 1 1 d . . .
N24 N 0.93227(7) 0.60514(5) 0.96453(6) 0.0370(5) Uani 1 1 d . . .
C1 C 0.67618(8) 0.57358(6) 0.87621(7) 0.0275(5) Uani 1 1 d . . .
C2 C 0.67233(8) 0.64273(6) 0.78546(7) 0.0314(5) Uani 1 1 d . . .
C3 C 0.78420(9) 0.65642(6) 0.87136(7) 0.0329(5) Uani 1 1 d . . .
C4 C 0.76585(8) 0.46533(6) 0.77550(7) 0.0310(5) Uani 1 1 d . . .
C5 C 0.81567(8) 0.54405(7) 0.70787(7) 0.0316(5) Uani 1 1 d . . .
C6 C 0.88877(9) 0.52812(7) 0.81295(7) 0.0325(5) Uani 1 1 d . . .
C7 C 0.57136(9) 0.65483(7) 0.86354(7) 0.0398(6) Uani 1 1 d . . .
C8 C 0.68855(9) 0.67025(7) 0.95231(8) 0.0441(6) Uani 1 1 d . . .
C9 C 0.68166(9) 0.73639(7) 0.85546(8) 0.0416(6) Uani 1 1 d . . .
C10 C 0.82459(10) 0.43415(7) 0.67776(8) 0.0467(6) Uani 1 1 d . . .
C11 C 0.89381(9) 0.41023(7) 0.79000(8) 0.0436(6) Uani 1 1 d . . .
C12 C 0.95505(10) 0.49013(8) 0.72416(8) 0.0579(7) Uani 1 1 d . . .
C13 C 0.65600(9) 0.39805(7) 0.94364(7) 0.0381(6) Uani 1 1 d . . .
C14 C 0.58762(9) 0.42086(7) 0.94033(7) 0.0336(5) Uani 1 1 d . . .
C15 C 0.75508(9) 0.38710(7) 0.90410(8) 0.0400(6) Uani 1 1 d . . .
H15 H 0.7809 0.3953 0.8753 0.048 Uiso 1 1 calc R . .
C16 C 0.78469(10) 0.35264(7) 0.94507(8) 0.0484(7) Uani 1 1 d . . .
C17 C 0.74875(11) 0.34215(8) 0.98839(8) 0.0546(7) Uani 1 1 d . . .
C18 C 0.68169(10) 0.36626(7) 0.98856(8) 0.0465(6) Uani 1 1 d . . .
C19 C 0.64022(11) 0.35858(8) 1.03051(8) 0.0604(7) Uani 1 1 d . . .
H19 H 0.6574 0.3371 1.0611 0.072 Uiso 1 1 calc R . .
C20 C 0.57681(11) 0.38096(7) 1.02843(8) 0.0552(7) Uani 1 1 d . . .
H20 H 0.5514 0.3758 1.0581 0.066 Uiso 1 1 calc R . .
C21 C 0.54691(10) 0.41253(7) 0.98200(8) 0.0429(6) Uani 1 1 d . . .
C22 C 0.48018(10) 0.43532(7) 0.97492(7) 0.0465(6) Uani 1 1 d . . .
C23 C 0.45724(9) 0.46195(7) 0.92859(8) 0.0449(6) Uani 1 1 d . . .
C24 C 0.50193(9) 0.46786(7) 0.88938(8) 0.0397(6) Uani 1 1 d . . .
H24 H 0.4855 0.4871 0.8570 0.048 Uiso 1 1 calc R . .
C25 C 0.85445(10) 0.32892(8) 0.93938(9) 0.0632(8) Uani 1 1 d . . .
H25A H 0.8879 0.3385 0.9714 0.095 Uiso 1 1 calc R . .
H25B H 0.8703 0.3428 0.9062 0.095 Uiso 1 1 calc R . .
H25C H 0.8504 0.2901 0.9369 0.095 Uiso 1 1 calc R . .
C26 C 0.77960(13) 0.30546(9) 1.03486(9) 0.0803(9) Uani 1 1 d . . .
H26A H 0.8292 0.3130 1.0444 0.120 Uiso 1 1 calc R . .
H26B H 0.7733 0.2683 1.0231 0.120 Uiso 1 1 calc R . .
H26C H 0.7562 0.3115 1.0669 0.120 Uiso 1 1 calc R . .
C27 C 0.43305(11) 0.42805(8) 1.01868(8) 0.0663(8) Uani 1 1 d . . .
H27A H 0.4032 0.4594 1.0192 0.099 Uiso 1 1 calc R . .
H27B H 0.4614 0.4239 1.0546 0.099 Uiso 1 1 calc R . .
H27C H 0.4043 0.3963 1.0104 0.099 Uiso 1 1 calc R . .
C28 C 0.38528(9) 0.48409(8) 0.91628(9) 0.0612(7) Uani 1 1 d . . .
H28A H 0.3516 0.4549 0.9145 0.092 Uiso 1 1 calc R . .
H28B H 0.3801 0.5028 0.8811 0.092 Uiso 1 1 calc R . .
H28C H 0.3771 0.5090 0.9452 0.092 Uiso 1 1 calc R . .
C29 C 0.53695(9) 0.39196(6) 0.76787(7) 0.0339(5) Uani 1 1 d . . .
C30 C 0.51826(9) 0.44583(6) 0.75459(7) 0.0360(6) Uani 1 1 d . . .
C31 C 0.61345(9) 0.33412(6) 0.81556(8) 0.0397(6) Uani 1 1 d . . .
H31 H 0.6544 0.3282 0.8407 0.048 Uiso 1 1 calc R . .
C32 C 0.57678(10) 0.28991(7) 0.79382(8) 0.0492(7) Uani 1 1 d . . .
C33 C 0.51572(10) 0.29759(7) 0.75860(9) 0.0544(7) Uani 1 1 d . . .
C34 C 0.49519(10) 0.35055(7) 0.74427(8) 0.0455(6) Uani 1 1 d . . .
C35 C 0.43425(11) 0.36405(8) 0.70856(8) 0.0569(7) Uani 1 1 d . . .
H35 H 0.4050 0.3364 0.6924 0.068 Uiso 1 1 calc R . .
C36 C 0.41653(11) 0.41498(7) 0.69683(8) 0.0541(7) Uani 1 1 d . . .
H36 H 0.3748 0.4222 0.6730 0.065 Uiso 1 1 calc R . .
C37 C 0.45821(9) 0.45824(7) 0.71892(8) 0.0415(6) Uani 1 1 d . . .
C38 C 0.44221(10) 0.51226(7) 0.70729(8) 0.0496(7) Uani 1 1 d . . .
C39 C 0.48930(9) 0.54997(7) 0.73043(8) 0.0409(6) Uani 1 1 d . . .
C40 C 0.54759(9) 0.53401(6) 0.76541(7) 0.0343(5) Uani 1 1 d . . .
H40 H 0.5787 0.5608 0.7810 0.041 Uiso 1 1 calc R . .
C41 C 0.60356(11) 0.23529(7) 0.80974(9) 0.0613(8) Uani 1 1 d . . .
H41A H 0.5681 0.2153 0.8256 0.092 Uiso 1 1 calc R . .
H41B H 0.6453 0.2383 0.8368 0.092 Uiso 1 1 calc R . .
H41C H 0.6148 0.2166 0.7773 0.092 Uiso 1 1 calc R . .
C42 C 0.47206(12) 0.25175(8) 0.73580(10) 0.0861(10) Uani 1 1 d . . .
H42A H 0.4993 0.2285 0.7151 0.129 Uiso 1 1 calc R . .
H42B H 0.4316 0.2651 0.7114 0.129 Uiso 1 1 calc R . .
H42C H 0.4566 0.2316 0.7658 0.129 Uiso 1 1 calc R . .
C43 C 0.37523(10) 0.52748(8) 0.67165(9) 0.0665(8) Uani 1 1 d . . .
H43A H 0.3397 0.5353 0.6949 0.100 Uiso 1 1 calc R . .
H43B H 0.3597 0.4979 0.6470 0.100 Uiso 1 1 calc R . .
H43C H 0.3830 0.5591 0.6500 0.100 Uiso 1 1 calc R . .
C44 C 0.47797(10) 0.60887(7) 0.72020(9) 0.0527(7) Uani 1 1 d . . .
H44A H 0.4654 0.6152 0.6808 0.079 Uiso 1 1 calc R . .
H44B H 0.5206 0.6283 0.7336 0.079 Uiso 1 1 calc R . .
H44C H 0.4405 0.6214 0.7396 0.079 Uiso 1 1 calc R . .
C45 C 0.57455(10) 0.59432(7) 0.60922(7) 0.0438(6) Uani 1 1 d . . .
C46 C 0.56827(10) 0.65090(8) 0.60699(8) 0.0481(6) Uani 1 1 d . . .
C47 C 0.64184(10) 0.52280(7) 0.64034(7) 0.0409(6) Uani 1 1 d . . .
H47 H 0.6842 0.5093 0.6591 0.049 Uiso 1 1 calc R . .
C48 C 0.59113(10) 0.48636(7) 0.61985(8) 0.0457(6) Uani 1 1 d . . .
C49 C 0.53044(11) 0.50527(8) 0.59163(8) 0.0537(7) Uani 1 1 d . . .
C50 C 0.52071(10) 0.56076(8) 0.58682(8) 0.0522(7) Uani 1 1 d . . .
C51 C 0.45923(12) 0.58666(9) 0.56002(9) 0.0729(9) Uani 1 1 d . . .
H51 H 0.4217 0.5653 0.5435 0.087 Uiso 1 1 calc R . .
C52 C 0.45306(12) 0.63936(9) 0.55753(9) 0.0690(8) Uani 1 1 d . . .
H52 H 0.4112 0.6543 0.5395 0.083 Uiso 1 1 calc R . .
C53 C 0.50641(11) 0.67385(8) 0.58064(8) 0.0589(7) Uani 1 1 d . . .
C54 C 0.50225(12) 0.73062(9) 0.58043(9) 0.0686(8) Uani 1 1 d . . .
C55 C 0.55805(12) 0.75911(8) 0.60522(10) 0.0693(8) Uani 1 1 d . . .
C56 C 0.61563(11) 0.73217(8) 0.63011(8) 0.0582(7) Uani 1 1 d . . .
H56 H 0.6534 0.7527 0.6475 0.070 Uiso 1 1 calc R . .
C57 C 0.60648(11) 0.42835(8) 0.62895(9) 0.0638(8) Uani 1 1 d . . .
H57A H 0.5715 0.4124 0.6488 0.096 Uiso 1 1 calc R . .
H57B H 0.6524 0.4242 0.6505 0.096 Uiso 1 1 calc R . .
H57C H 0.6056 0.4105 0.5935 0.096 Uiso 1 1 calc R . .
C58 C 0.47433(11) 0.46691(8) 0.56655(9) 0.0690(8) Uani 1 1 d . . .
H58A H 0.4957 0.4371 0.5495 0.103 Uiso 1 1 calc R . .
H58B H 0.4422 0.4856 0.5388 0.103 Uiso 1 1 calc R . .
H58C H 0.4490 0.4533 0.5952 0.103 Uiso 1 1 calc R . .
C59 C 0.43716(13) 0.75698(9) 0.55209(11) 0.0957(10) Uani 1 1 d . . .
H59A H 0.4254 0.7874 0.5739 0.144 Uiso 1 1 calc R . .
H59B H 0.3989 0.7313 0.5482 0.144 Uiso 1 1 calc R . .
H59C H 0.4449 0.7693 0.5158 0.144 Uiso 1 1 calc R . .
C60 C 0.56064(15) 0.81913(9) 0.60527(11) 0.0978(11) Uani 1 1 d . . .
H60A H 0.5516 0.8322 0.5675 0.147 Uiso 1 1 calc R . .
H60B H 0.6066 0.8310 0.6222 0.147 Uiso 1 1 calc R . .
H60C H 0.5254 0.8331 0.6261 0.147 Uiso 1 1 calc R . .
C61 C 0.78770(9) 0.68763(7) 0.58885(7) 0.0395(6) Uani 1 1 d . . .
C62 C 0.80492(9) 0.71434(7) 0.64041(7) 0.0396(6) Uani 1 1 d . . .
C63 C 0.72832(10) 0.61950(8) 0.54149(7) 0.0520(7) Uani 1 1 d . . .
H63 H 0.6983 0.5897 0.5410 0.062 Uiso 1 1 calc R . .
C64 C 0.75211(11) 0.63242(9) 0.49305(8) 0.0565(7) Uani 1 1 d . . .
C65 C 0.79758(10) 0.67497(8) 0.49286(8) 0.0520(7) Uani 1 1 d . . .
C66 C 0.81575(9) 0.70342(8) 0.54285(7) 0.0442(6) Uani 1 1 d . . .
C67 C 0.86094(10) 0.74754(8) 0.54841(8) 0.0496(6) Uani 1 1 d . . .
H67 H 0.8792 0.7601 0.5171 0.060 Uiso 1 1 calc R . .
C68 C 0.87882(10) 0.77209(8) 0.59583(8) 0.0534(7) Uani 1 1 d . . .
H68 H 0.9106 0.8009 0.5973 0.064 Uiso 1 1 calc R . .
C69 C 0.85256(9) 0.75726(7) 0.64510(8) 0.0445(6) Uani 1 1 d . . .
C70 C 0.86781(10) 0.78305(8) 0.69660(8) 0.0487(7) Uani 1 1 d . . .
C71 C 0.83795(10) 0.76431(8) 0.74001(8) 0.0478(6) Uani 1 1 d . . .
C72 C 0.79214(10) 0.72091(7) 0.73094(8) 0.0500(7) Uani 1 1 d . . .
H72 H 0.7722 0.7076 0.7612 0.060 Uiso 1 1 calc R . .
C73 C 0.72930(13) 0.59955(10) 0.44271(9) 0.0866(9) Uani 1 1 d . . .
H73A H 0.7114 0.6231 0.4123 0.130 Uiso 1 1 calc R . .
H73B H 0.6928 0.5748 0.4500 0.130 Uiso 1 1 calc R . .
H73C H 0.7689 0.5794 0.4331 0.130 Uiso 1 1 calc R . .
C74 C 0.82758(11) 0.69072(10) 0.44210(8) 0.0730(8) Uani 1 1 d . . .
H74A H 0.8779 0.6855 0.4483 0.109 Uiso 1 1 calc R . .
H74B H 0.8172 0.7283 0.4338 0.109 Uiso 1 1 calc R . .
H74C H 0.8071 0.6686 0.4112 0.109 Uiso 1 1 calc R . .
C75 C 0.91528(11) 0.83055(8) 0.70384(8) 0.0613(7) Uani 1 1 d . . .
H75A H 0.8879 0.8632 0.6976 0.092 Uiso 1 1 calc R . .
H75B H 0.9484 0.8286 0.6775 0.092 Uiso 1 1 calc R . .
H75C H 0.9405 0.8307 0.7412 0.092 Uiso 1 1 calc R . .
C76 C 0.85205(11) 0.78772(9) 0.79566(8) 0.0671(8) Uani 1 1 d . . .
H76A H 0.9017 0.7850 0.8092 0.101 Uiso 1 1 calc R . .
H76B H 0.8257 0.7684 0.8203 0.101 Uiso 1 1 calc R . .
H76C H 0.8381 0.8252 0.7942 0.101 Uiso 1 1 calc R . .
C77 C 1.00575(9) 0.70545(7) 0.81791(7) 0.0350(5) Uani 1 1 d . . .
C78 C 1.01493(9) 0.72894(7) 0.87123(7) 0.0411(6) Uani 1 1 d . . .
C79 C 0.95874(9) 0.63901(8) 0.76224(7) 0.0446(6) Uani 1 1 d . . .
H79 H 0.9334 0.6067 0.7575 0.054 Uiso 1 1 calc R . .
C80 C 0.98194(9) 0.66110(7) 0.71594(7) 0.0431(6) Uani 1 1 d . . .
C81 C 1.02072(10) 0.70656(8) 0.72225(7) 0.0464(6) Uani 1 1 d . . .
C82 C 1.03109(10) 0.73078(7) 0.77493(7) 0.0456(6) Uani 1 1 d . . .
C83 C 1.06698(11) 0.77980(8) 0.78584(8) 0.0622(7) Uani 1 1 d . . .
H83 H 1.0857 0.7974 0.7571 0.075 Uiso 1 1 calc R . .
C84 C 1.07491(11) 0.80184(9) 0.83635(8) 0.0597(7) Uani 1 1 d . . .
H84 H 1.0982 0.8350 0.8419 0.072 Uiso 1 1 calc R . .
C85 C 1.04961(9) 0.77721(7) 0.88161(7) 0.0418(6) Uani 1 1 d . . .
C86 C 1.05587(9) 0.79940(8) 0.93472(7) 0.0443(6) Uani 1 1 d . . .
C87 C 1.02996(9) 0.77174(7) 0.97498(7) 0.0412(6) Uani 1 1 d . . .
C88 C 0.99762(9) 0.72315(7) 0.96057(7) 0.0383(6) Uani 1 1 d . . .
H88 H 0.9806 0.7038 0.9890 0.046 Uiso 1 1 calc R . .
C89 C 0.96498(10) 0.63302(8) 0.66182(7) 0.0505(6) Uani 1 1 d . . .
H89A H 0.9418 0.6579 0.6345 0.076 Uiso 1 1 calc R . .
H89B H 0.9342 0.6028 0.6658 0.076 Uiso 1 1 calc R . .
H89C H 1.0078 0.6201 0.6499 0.076 Uiso 1 1 calc R . .
C90 C 1.04862(11) 0.73174(9) 0.67509(7) 0.0674(8) Uani 1 1 d . . .
H90A H 1.0909 0.7132 0.6686 0.101 Uiso 1 1 calc R . .
H90B H 1.0592 0.7692 0.6834 0.101 Uiso 1 1 calc R . .
H90C H 1.0140 0.7293 0.6423 0.101 Uiso 1 1 calc R . .
C91 C 1.08944(11) 0.85259(8) 0.94807(8) 0.0656(8) Uani 1 1 d . . .
H91A H 1.0651 0.8712 0.9746 0.098 Uiso 1 1 calc R . .
H91B H 1.0870 0.8739 0.9146 0.098 Uiso 1 1 calc R . .
H91C H 1.1380 0.8473 0.9637 0.098 Uiso 1 1 calc R . .
C92 C 1.03581(10) 0.79051(8) 1.03291(7) 0.0472(6) Uani 1 1 d . . .
H92A H 1.0845 0.7980 1.0468 0.071 Uiso 1 1 calc R . .
H92B H 1.0185 0.7628 1.0555 0.071 Uiso 1 1 calc R . .
H92C H 1.0083 0.8230 1.0345 0.071 Uiso 1 1 calc R . .
C93 C 1.04739(9) 0.57528(7) 0.96163(8) 0.0420(6) Uani 1 1 d . . .
C94 C 0.98978(9) 0.58122(7) 0.99163(8) 0.0426(6) Uani 1 1 d . . .
C95 C 1.09233(10) 0.58884(8) 0.88144(9) 0.0570(7) Uani 1 1 d . . .
H95 H 1.0878 0.6026 0.8452 0.068 Uiso 1 1 calc R . .
C96 C 1.15660(10) 0.56353(8) 0.90361(9) 0.0598(7) Uani 1 1 d . . .
C97 C 1.16276(10) 0.54429(8) 0.95589(9) 0.0599(7) Uani 1 1 d . . .
C98 C 1.10869(10) 0.54953(8) 0.98628(8) 0.0529(7) Uani 1 1 d . . .
C99 C 1.11054(11) 0.53216(8) 1.04204(8) 0.0558(7) Uani 1 1 d . . .
H99 H 1.1511 0.5150 1.0597 0.067 Uiso 1 1 calc R . .
C100 C 1.05778(11) 0.53923(8) 1.06948(9) 0.0564(7) Uani 1 1 d . . .
H100 H 1.0621 0.5275 1.1064 0.068 Uiso 1 1 calc R . .
C101 C 0.99412(10) 0.56391(7) 1.04576(8) 0.0448(6) Uani 1 1 d . . .
C102 C 0.93758(10) 0.57055(7) 1.07356(7) 0.0454(6) Uani 1 1 d . . .
C103 C 0.87972(10) 0.59446(7) 1.04721(7) 0.0461(6) Uani 1 1 d . . .
C104 C 0.87983(9) 0.61112(7) 0.99270(8) 0.0426(6) Uani 1 1 d . . .
H104 H 0.8392 0.6279 0.9748 0.051 Uiso 1 1 calc R . .
C105 C 1.21108(11) 0.56018(12) 0.86635(11) 0.1015(11) Uani 1 1 d . . .
H10J H 1.2543 0.5759 0.8846 0.152 Uiso 1 1 calc R . .
H10K H 1.1954 0.5796 0.8324 0.152 Uiso 1 1 calc R . .
H10L H 1.2190 0.5228 0.8578 0.152 Uiso 1 1 calc R . .
C106 C 1.22980(11) 0.51715(9) 0.98139(11) 0.0828(9) Uani 1 1 d . . .
H10G H 1.2634 0.5179 0.9554 0.124 Uiso 1 1 calc R . .
H10H H 1.2200 0.4801 0.9902 0.124 Uiso 1 1 calc R . .
H10I H 1.2490 0.5360 1.0149 0.124 Uiso 1 1 calc R . .
C107 C 0.94160(12) 0.54931(8) 1.13241(8) 0.0595(7) Uani 1 1 d . . .
H10D H 0.9611 0.5133 1.1343 0.089 Uiso 1 1 calc R . .
H10E H 0.8950 0.5484 1.1429 0.089 Uiso 1 1 calc R . .
H10F H 0.9712 0.5727 1.1575 0.089 Uiso 1 1 calc R . .
C108 C 0.81462(11) 0.60429(8) 1.07297(8) 0.0631(8) Uani 1 1 d . . .
H10A H 0.7963 0.5702 1.0840 0.095 Uiso 1 1 calc R . .
H10B H 0.7798 0.6219 1.0463 0.095 Uiso 1 1 calc R . .
H10C H 0.8257 0.6271 1.1052 0.095 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 0.0033 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'
Cr Cr 0.3209 0.6236 '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
N4 Ni1 N1 89.11(6) . . ?
N4 Ni1 N13 94.64(7) . . ?
N1 Ni1 N13 97.14(7) . . ?
N4 Ni1 N14 173.42(5) . . ?
N1 Ni1 N14 90.13(6) . . ?
N13 Ni1 N14 78.96(7) . . ?
N4 Ni1 N16 95.33(8) . . ?
N1 Ni1 N16 94.45(7) . . ?
N13 Ni1 N16 164.81(5) . . ?
N14 Ni1 N16 91.25(8) . . ?
N4 Ni1 N15 94.44(6) . . ?
N1 Ni1 N15 172.27(5) . . ?
N13 Ni1 N15 89.42(7) . . ?
N14 Ni1 N15 87.11(6) . . ?
N16 Ni1 N15 78.40(7) . . ?
N2 Ni2 N5 92.37(7) . . ?
N2 Ni2 N20 91.57(6) . . ?
N5 Ni2 N20 92.30(8) . . ?
N2 Ni2 N18 90.63(7) . . ?
N5 Ni2 N18 170.97(6) . . ?
N20 Ni2 N18 96.13(8) . . ?
N2 Ni2 N17 93.36(6) . . ?
N5 Ni2 N17 92.99(8) . . ?
N20 Ni2 N17 172.61(5) . . ?
N18 Ni2 N17 78.33(8) . . ?
N2 Ni2 N19 169.93(6) . . ?
N5 Ni2 N19 92.08(7) . . ?
N20 Ni2 N19 79.22(6) . . ?
N18 Ni2 N19 86.35(7) . . ?
N17 Ni2 N19 95.43(7) . . ?
N3 Ni3 N6 88.50(7) . . ?
N3 Ni3 N21 96.34(7) . . ?
N6 Ni3 N21 90.93(7) . . ?
N3 Ni3 N24 90.14(6) . . ?
N6 Ni3 N24 97.55(7) . . ?
N21 Ni3 N24 169.46(5) . . ?
N3 Ni3 N22 95.48(7) . . ?
N6 Ni3 N22 169.38(6) . . ?
N21 Ni3 N22 78.86(7) . . ?
N24 Ni3 N22 92.29(6) . . ?
N3 Ni3 N23 169.32(6) . . ?
N6 Ni3 N23 90.90(7) . . ?
N21 Ni3 N23 94.32(7) . . ?
N24 Ni3 N23 79.37(7) . . ?
N22 Ni3 N23 86.99(7) . . ?
C3 Cr1 C9 86.50(7) . . ?
C3 Cr1 C2 87.04(7) . . ?
C9 Cr1 C2 89.65(7) . . ?
C3 Cr1 C1 92.39(6) . . ?
C9 Cr1 C1 175.90(7) . . ?
C2 Cr1 C1 86.36(6) . . ?
C3 Cr1 C7 178.33(7) . . ?
C9 Cr1 C7 92.99(7) . . ?
C2 Cr1 C7 91.38(7) . . ?
C1 Cr1 C7 88.00(7) . . ?
C3 Cr1 C8 90.66(7) . . ?
C9 Cr1 C8 88.85(8) . . ?
C2 Cr1 C8 177.32(7) . . ?
C1 Cr1 C8 95.11(7) . . ?
C7 Cr1 C8 90.92(8) . . ?
C5 Cr2 C4 87.85(7) . . ?
C5 Cr2 C12 94.32(8) . . ?
C4 Cr2 C12 176.68(7) . . ?
C5 Cr2 C11 174.71(7) . . ?
C4 Cr2 C11 86.85(8) . . ?
C12 Cr2 C11 90.97(8) . . ?
C5 Cr2 C6 86.03(9) . . ?
C4 Cr2 C6 89.81(8) . . ?
C12 Cr2 C6 87.83(8) . . ?
C11 Cr2 C6 94.06(9) . . ?
C5 Cr2 C10 88.31(9) . . ?
C4 Cr2 C10 90.00(8) . . ?
C12 Cr2 C10 92.58(9) . . ?
C11 Cr2 C10 91.58(9) . . ?
C6 Cr2 C10 174.34(7) . . ?
C1 N1 Ni1 162.89(13) . . ?
C2 N2 Ni2 166.07(13) . . ?
C3 N3 Ni3 159.18(14) . . ?
C4 N4 Ni1 167.47(13) . . ?
C5 N5 Ni2 166.11(15) . . ?
C6 N6 Ni3 164.31(14) . . ?
C15 N13 C13 118.21(15) . . ?
C15 N13 Ni1 128.17(13) . . ?
C13 N13 Ni1 113.27(12) . . ?
C24 N14 C14 116.79(16) . . ?
C24 N14 Ni1 128.76(12) . . ?
C14 N14 Ni1 114.46(12) . . ?
C31 N15 C29 117.53(14) . . ?
C31 N15 Ni1 128.71(12) . . ?
C29 N15 Ni1 113.34(11) . . ?
C40 N16 C30 117.06(14) . . ?
C40 N16 Ni1 129.01(11) . . ?
C30 N16 Ni1 113.27(11) . . ?
C47 N17 C45 117.73(15) . . ?
C47 N17 Ni2 128.13(12) . . ?
C45 N17 Ni2 114.15(12) . . ?
C56 N18 C46 117.18(16) . . ?
C56 N18 Ni2 128.76(13) . . ?
C46 N18 Ni2 113.99(13) . . ?
C63 N19 C61 116.87(17) . . ?
C63 N19 Ni2 130.29(14) . . ?
C61 N19 Ni2 112.75(12) . . ?
C72 N20 C62 118.58(16) . . ?
C72 N20 Ni2 127.82(13) . . ?
C62 N20 Ni2 113.58(12) . . ?
C79 N21 C77 116.76(15) . . ?
C79 N21 Ni3 128.96(13) . . ?
C77 N21 Ni3 114.16(11) . . ?
C88 N22 C78 116.48(16) . . ?
C88 N22 Ni3 130.49(12) . . ?
C78 N22 Ni3 112.97(12) . . ?
C95 N23 C93 118.43(16) . . ?
C95 N23 Ni3 129.08(14) . . ?
C93 N23 Ni3 112.47(12) . . ?
C104 N24 C94 115.85(16) . . ?
C104 N24 Ni3 130.25(12) . . ?
C94 N24 Ni3 113.88(12) . . ?
N1 C1 Cr1 167.70(14) . . ?
N2 C2 Cr1 172.52(14) . . ?
N3 C3 Cr1 178.69(15) . . ?
N4 C4 Cr2 175.21(14) . . ?
N5 C5 Cr2 170.51(16) . . ?
N6 C6 Cr2 172.67(15) . . ?
N7 C7 Cr1 177.66(16) . . ?
N8 C8 Cr1 177.37(18) . . ?
N9 C9 Cr1 176.59(16) . . ?
N10 C10 Cr2 176.44(18) . . ?
N11 C11 Cr2 176.55(17) . . ?
N12 C12 Cr2 177.0(2) . . ?
N13 C13 C18 122.82(17) . . ?
N13 C13 C14 117.50(15) . . ?
C18 C13 C14 119.68(17) . . ?
N14 C14 C21 123.31(16) . . ?
N14 C14 C13 115.67(16) . . ?
C21 C14 C13 120.97(16) . . ?
N13 C15 C16 124.26(18) . . ?
C17 C16 C15 118.41(18) . . ?
C17 C16 C25 123.94(18) . . ?
C15 C16 C25 117.65(19) . . ?
C16 C17 C18 118.77(18) . . ?
C16 C17 C26 120.42(19) . . ?
C18 C17 C26 120.81(19) . . ?
C13 C18 C19 118.68(18) . . ?
C13 C18 C17 117.39(18) . . ?
C19 C18 C17 123.92(18) . . ?
C20 C19 C18 122.02(19) . . ?
C19 C20 C21 121.4(2) . . ?
C14 C21 C22 117.24(16) . . ?
C14 C21 C20 117.16(18) . . ?
C22 C21 C20 125.59(18) . . ?
C23 C22 C21 119.79(18) . . ?
C23 C22 C27 120.02(18) . . ?
C21 C22 C27 120.15(17) . . ?
C22 C23 C24 118.43(17) . . ?
C22 C23 C28 123.03(18) . . ?
C24 C23 C28 118.52(17) . . ?
N14 C24 C23 124.39(17) . . ?
N15 C29 C34 123.07(15) . . ?
N15 C29 C30 117.21(14) . . ?
C34 C29 C30 119.72(16) . . ?
N16 C30 C37 122.46(15) . . ?
N16 C30 C29 116.19(15) . . ?
C37 C30 C29 121.35(15) . . ?
N15 C31 C32 124.40(17) . . ?
C33 C32 C31 118.78(17) . . ?
C33 C32 C41 121.88(16) . . ?
C31 C32 C41 119.33(17) . . ?
C32 C33 C34 118.30(16) . . ?
C32 C33 C42 121.49(17) . . ?
C34 C33 C42 120.21(18) . . ?
C29 C34 C35 117.99(16) . . ?
C29 C34 C33 117.85(17) . . ?
C35 C34 C33 124.15(17) . . ?
C36 C35 C34 121.90(18) . . ?
C35 C36 C37 122.00(18) . . ?
C30 C37 C38 118.93(16) . . ?
C30 C37 C36 117.03(16) . . ?
C38 C37 C36 124.04(17) . . ?
C39 C38 C37 117.32(17) . . ?
C39 C38 C43 122.19(17) . . ?
C37 C38 C43 120.48(17) . . ?
C38 C39 C40 119.76(17) . . ?
C38 C39 C44 121.87(17) . . ?
C40 C39 C44 118.34(15) . . ?
N16 C40 C39 124.39(15) . . ?
N17 C45 C50 121.94(18) . . ?
N17 C45 C46 116.04(16) . . ?
C50 C45 C46 122.00(17) . . ?
N18 C46 C53 123.45(18) . . ?
N18 C46 C45 117.31(17) . . ?
C53 C46 C45 119.23(17) . . ?
N17 C47 C48 124.47(17) . . ?
C49 C48 C47 118.39(18) . . ?
C49 C48 C57 123.58(17) . . ?
C47 C48 C57 118.02(17) . . ?
C48 C49 C50 118.81(18) . . ?
C48 C49 C58 120.41(18) . . ?
C50 C49 C58 120.78(18) . . ?
C45 C50 C49 118.60(18) . . ?
C45 C50 C51 116.03(19) . . ?
C49 C50 C51 125.37(19) . . ?
C52 C51 C50 122.3(2) . . ?
C51 C52 C53 122.4(2) . . ?
C46 C53 C52 117.96(19) . . ?
C46 C53 C54 117.03(19) . . ?
C52 C53 C54 125.00(19) . . ?
C55 C54 C53 118.6(2) . . ?
C55 C54 C59 122.6(2) . . ?
C53 C54 C59 118.84(19) . . ?
C54 C55 C56 119.1(2) . . ?
C54 C55 C60 123.1(2) . . ?
C56 C55 C60 117.7(2) . . ?
N18 C56 C55 124.62(19) . . ?
N19 C61 C66 122.38(16) . . ?
N19 C61 C62 116.11(16) . . ?
C66 C61 C62 121.48(17) . . ?
N20 C62 C69 122.05(17) . . ?
N20 C62 C61 118.20(16) . . ?
C69 C62 C61 119.75(17) . . ?
N19 C63 C64 125.57(19) . . ?
C63 C64 C65 118.48(18) . . ?
C63 C64 C73 119.3(2) . . ?
C65 C64 C73 122.21(19) . . ?
C64 C65 C66 117.58(18) . . ?
C64 C65 C74 121.85(18) . . ?
C66 C65 C74 120.57(19) . . ?
C61 C66 C67 117.33(17) . . ?
C61 C66 C65 119.10(18) . . ?
C67 C66 C65 123.57(18) . . ?
C68 C67 C66 122.28(19) . . ?
C67 C68 C69 123.16(19) . . ?
C62 C69 C70 118.14(18) . . ?
C62 C69 C68 115.93(17) . . ?
C70 C69 C68 125.86(18) . . ?
C71 C70 C69 118.93(18) . . ?
C71 C70 C75 120.07(18) . . ?
C69 C70 C75 120.99(18) . . ?
C70 C71 C72 118.14(18) . . ?
C70 C71 C76 122.88(18) . . ?
C72 C71 C76 118.98(18) . . ?
N20 C72 C71 124.08(18) . . ?
N21 C77 C82 122.95(16) . . ?
N21 C77 C78 116.81(16) . . ?
C82 C77 C78 120.18(17) . . ?
N22 C78 C85 121.66(17) . . ?
N22 C78 C77 116.87(16) . . ?
C85 C78 C77 121.47(17) . . ?
N21 C79 C80 125.14(18) . . ?
C81 C80 C79 118.38(17) . . ?
C81 C80 C89 122.77(17) . . ?
C79 C80 C89 118.82(17) . . ?
C80 C81 C82 117.77(18) . . ?
C80 C81 C90 121.48(17) . . ?
C82 C81 C90 120.68(18) . . ?
C77 C82 C83 118.13(17) . . ?
C77 C82 C81 118.84(18) . . ?
C83 C82 C81 123.02(18) . . ?
C84 C83 C82 121.16(19) . . ?
C83 C84 C85 122.5(2) . . ?
C78 C85 C86 119.28(17) . . ?
C78 C85 C84 116.52(17) . . ?
C86 C85 C84 124.17(18) . . ?
C87 C86 C85 118.77(18) . . ?
C87 C86 C91 119.14(17) . . ?
C85 C86 C91 122.08(17) . . ?
C86 C87 C88 117.35(17) . . ?
C86 C87 C92 123.31(17) . . ?
C88 C87 C92 119.33(17) . . ?
N22 C88 C87 126.39(17) . . ?
N23 C93 C98 122.01(18) . . ?
N23 C93 C94 118.04(16) . . ?
C98 C93 C94 119.93(18) . . ?
N24 C94 C101 122.77(18) . . ?
N24 C94 C93 116.24(17) . . ?
C101 C94 C93 120.98(17) . . ?
N23 C95 C96 123.0(2) . . ?
C97 C96 C95 117.98(19) . . ?
C97 C96 C105 125.64(19) . . ?
C95 C96 C105 116.4(2) . . ?
C96 C97 C98 120.41(19) . . ?
C96 C97 C106 120.1(2) . . ?
C98 C97 C106 119.5(2) . . ?
C97 C98 C93 118.14(19) . . ?
C97 C98 C99 124.87(18) . . ?
C93 C98 C99 116.97(19) . . ?
C100 C99 C98 122.25(19) . . ?
C99 C100 C101 122.7(2) . . ?
C102 C101 C94 119.39(17) . . ?
C102 C101 C100 123.47(18) . . ?
C94 C101 C100 117.14(19) . . ?
C103 C102 C101 118.69(18) . . ?
C103 C102 C107 122.15(19) . . ?
C101 C102 C107 119.14(17) . . ?
C102 C103 C104 118.29(19) . . ?
C102 C103 C108 123.92(18) . . ?
C104 C103 C108 117.79(17) . . ?
N24 C104 C103 125.00(17) . . ?
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 N4 2.0277(19) . ?
Ni1 N1 2.070(2) . ?
Ni1 N13 2.0838(17) . ?
Ni1 N14 2.0875(19) . ?
Ni1 N16 2.0948(17) . ?
Ni1 N15 2.1029(18) . ?
Ni2 N2 2.046(2) . ?
Ni2 N5 2.0560(18) . ?
Ni2 N20 2.0846(19) . ?
Ni2 N18 2.0878(18) . ?
Ni2 N17 2.0892(18) . ?
Ni2 N19 2.105(2) . ?
Ni3 N3 2.0317(19) . ?
Ni3 N6 2.0499(19) . ?
Ni3 N21 2.0871(19) . ?
Ni3 N24 2.100(2) . ?
Ni3 N22 2.1008(19) . ?
Ni3 N23 2.1033(19) . ?
Cr1 C3 2.057(2) . ?
Cr1 C9 2.062(2) . ?
Cr1 C2 2.065(2) . ?
Cr1 C1 2.066(2) . ?
Cr1 C7 2.071(2) . ?
Cr1 C8 2.078(2) . ?
Cr2 C5 2.047(2) . ?
Cr2 C4 2.056(2) . ?
Cr2 C12 2.061(3) . ?
Cr2 C11 2.062(2) . ?
Cr2 C6 2.064(2) . ?
Cr2 C10 2.074(2) . ?
N1 C1 1.147(2) . ?
N2 C2 1.154(2) . ?
N3 C3 1.154(2) . ?
N4 C4 1.142(2) . ?
N5 C5 1.135(2) . ?
N6 C6 1.155(2) . ?
N7 C7 1.151(3) . ?
N8 C8 1.130(3) . ?
N9 C9 1.126(2) . ?
N10 C10 1.130(2) . ?
N11 C11 1.134(2) . ?
N12 C12 1.155(3) . ?
N13 C15 1.328(2) . ?
N13 C13 1.353(2) . ?
N14 C24 1.324(2) . ?
N14 C14 1.346(2) . ?
N15 C31 1.318(2) . ?
N15 C29 1.354(2) . ?
N16 C40 1.316(2) . ?
N16 C30 1.374(2) . ?
N17 C47 1.322(2) . ?
N17 C45 1.356(2) . ?
N18 C56 1.328(3) . ?
N18 C46 1.343(2) . ?
N19 C63 1.319(2) . ?
N19 C61 1.370(2) . ?
N20 C72 1.325(2) . ?
N20 C62 1.337(2) . ?
N21 C79 1.314(2) . ?
N21 C77 1.351(2) . ?
N22 C88 1.311(2) . ?
N22 C78 1.372(2) . ?
N23 C95 1.308(3) . ?
N23 C93 1.370(3) . ?
N24 C104 1.324(3) . ?
N24 C94 1.361(2) . ?
C13 C18 1.400(3) . ?
C13 C14 1.443(3) . ?
C14 C21 1.401(3) . ?
C15 C16 1.392(3) . ?
C16 C17 1.384(3) . ?
C16 C25 1.510(3) . ?
C17 C18 1.442(3) . ?
C17 C26 1.526(3) . ?
C18 C19 1.414(3) . ?
C19 C20 1.352(3) . ?
C20 C21 1.446(3) . ?
C21 C22 1.409(3) . ?
C22 C23 1.345(3) . ?
C22 C27 1.525(3) . ?
C23 C24 1.399(3) . ?
C23 C28 1.500(3) . ?
C29 C34 1.396(2) . ?
C29 C30 1.427(3) . ?
C30 C37 1.396(2) . ?
C31 C32 1.387(3) . ?
C32 C33 1.384(3) . ?
C32 C41 1.500(3) . ?
C33 C34 1.419(3) . ?
C33 C42 1.494(3) . ?
C34 C35 1.416(3) . ?
C35 C36 1.346(3) . ?
C36 C37 1.419(3) . ?
C37 C38 1.413(3) . ?
C38 C39 1.385(3) . ?
C38 C43 1.516(3) . ?
C39 C40 1.385(2) . ?
C39 C44 1.512(3) . ?
C45 C50 1.398(3) . ?
C45 C46 1.427(3) . ?
C46 C53 1.410(3) . ?
C47 C48 1.389(3) . ?
C48 C49 1.370(3) . ?
C48 C57 1.498(3) . ?
C49 C50 1.409(3) . ?
C49 C58 1.522(3) . ?
C50 C51 1.440(3) . ?
C51 C52 1.330(3) . ?
C52 C53 1.410(3) . ?
C53 C54 1.428(3) . ?
C54 C55 1.371(3) . ?
C54 C59 1.512(3) . ?
C55 C56 1.378(3) . ?
C55 C60 1.508(3) . ?
C61 C66 1.386(3) . ?
C61 C62 1.435(3) . ?
C62 C69 1.417(3) . ?
C63 C64 1.381(3) . ?
C64 C65 1.389(3) . ?
C64 C73 1.505(3) . ?
C65 C66 1.426(3) . ?
C65 C74 1.509(3) . ?
C66 C67 1.410(3) . ?
C67 C68 1.325(3) . ?
C68 C69 1.434(3) . ?
C69 C70 1.420(3) . ?
C70 C71 1.373(3) . ?
C70 C75 1.505(3) . ?
C71 C72 1.407(3) . ?
C71 C76 1.483(3) . ?
C77 C82 1.387(3) . ?
C77 C78 1.430(3) . ?
C78 C85 1.394(3) . ?
C79 C80 1.402(3) . ?
C80 C81 1.366(3) . ?
C80 C89 1.505(3) . ?
C81 C82 1.423(3) . ?
C81 C90 1.493(3) . ?
C82 C83 1.423(3) . ?
C83 C84 1.352(3) . ?
C84 C85 1.425(3) . ?
C85 C86 1.413(3) . ?
C86 C87 1.367(3) . ?
C86 C91 1.503(3) . ?
C87 C88 1.396(3) . ?
C87 C92 1.494(3) . ?
C93 C98 1.418(3) . ?
C93 C94 1.438(3) . ?
C94 C101 1.396(3) . ?
C95 C96 1.442(3) . ?
C96 C97 1.367(3) . ?
C96 C105 1.503(3) . ?
C97 C98 1.384(3) . ?
C97 C106 1.528(3) . ?
C98 C99 1.439(3) . ?
C99 C100 1.322(3) . ?
C100 C101 1.436(3) . ?
C101 C102 1.389(3) . ?
C102 C103 1.359(3) . ?
C102 C107 1.539(3) . ?
C103 C104 1.409(3) . ?
C103 C108 1.518(3) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.003 0.004 3355.7 1047.4
