#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:27:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179111 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/73/4307310.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_4307310
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 Co2 N24 Ni3'
_chemical_formula_weight         2024.08
_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                 98.031(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.225(2)
_cell_length_b                   25.009(3)
_cell_length_c                   24.716(3)
_cell_measurement_reflns_used    543
_cell_measurement_temperature    150(2)
_cell_volume                     11767(2)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.835
_diffrn_measured_fraction_theta_max 0.835
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.1204
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44637
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.8896
_exptl_absorpt_correction_T_min  0.6908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4200
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.15
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.871
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1258
_refine_ls_number_reflns         24395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_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          0.1473
_refine_ls_wR_factor_ref         0.1596
_reflns_number_gt                10444
_reflns_number_total             24395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061856tsi20061216_075334.cif
_cod_data_source_block           c:\structures\mike\ms094\p21_c
_cod_database_code               4307310
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
Co1 Co 0.14153(3) 0.48099(3) 0.25139(3) 0.04701(18) Uani 1 1 d . . .
Co2 Co 0.32284(3) 0.64813(2) 0.13690(3) 0.04450(18) Uani 1 1 d . . .
Ni1 Ni 0.06207(3) 0.62835(2) 0.11818(2) 0.04206(16) Uani 1 1 d . . .
Ni3 Ni 0.35632(3) 0.45114(2) 0.16175(2) 0.04516(17) Uani 1 1 d . . .
Ni2 Ni 0.29580(3) 0.62935(2) 0.33451(2) 0.04892(18) Uani 1 1 d . . .
N7 N 0.0000(3) 0.5043(3) 0.2902(2) 0.114(2) Uani 1 1 d . . .
N9 N 0.1878(3) 0.41487(19) 0.3526(2) 0.0828(16) Uani 1 1 d . . .
N8 N 0.0849(2) 0.38033(19) 0.19071(18) 0.0723(13) Uani 1 1 d . . .
N1 N 0.09394(18) 0.55735(16) 0.15713(16) 0.0457(10) Uani 1 1 d . . .
N3 N 0.2776(2) 0.45550(14) 0.20811(15) 0.0436(9) Uani 1 1 d . . .
N2 N 0.21661(19) 0.57548(16) 0.30902(15) 0.0453(10) Uani 1 1 d . . .
N11 N 0.3087(2) 0.6698(2) 0.0151(2) 0.0766(14) Uani 1 1 d . . .
N12 N 0.4830(2) 0.64420(19) 0.14226(19) 0.0736(14) Uani 1 1 d . . .
N10 N 0.3224(2) 0.7693(2) 0.1544(2) 0.0806(15) Uani 1 1 d . . .
N4 N 0.1636(2) 0.65310(14) 0.13021(14) 0.0432(9) Uani 1 1 d . . .
N6 N 0.32825(18) 0.52630(18) 0.13062(15) 0.0479(10) Uani 1 1 d . . .
N5 N 0.32751(19) 0.63117(15) 0.25810(17) 0.0479(10) Uani 1 1 d . . .
N13 N 0.07123(19) 0.60313(15) 0.03856(14) 0.0462(10) Uani 1 1 d . . .
N14 N -0.03879(18) 0.59647(16) 0.09323(17) 0.0517(10) Uani 1 1 d . . .
N15 N 0.01978(17) 0.70362(15) 0.09073(14) 0.0416(9) Uani 1 1 d . . .
N16 N 0.03536(18) 0.66071(16) 0.19048(15) 0.0477(10) Uani 1 1 d . . .
N24 N 0.2989(2) 0.40553(16) 0.10004(16) 0.0544(11) Uani 1 1 d . . .
N23 N 0.4282(2) 0.44487(16) 0.10640(18) 0.0546(11) Uani 1 1 d . . .
N22 N 0.3976(2) 0.37914(15) 0.19716(17) 0.0537(11) Uani 1 1 d . . .
N21 N 0.43563(18) 0.47830(15) 0.22218(15) 0.0471(10) Uani 1 1 d . . .
N20 N 0.3654(2) 0.56871(17) 0.36298(15) 0.0517(10) Uani 1 1 d . . .
N19 N 0.3847(2) 0.67402(19) 0.36696(17) 0.0661(12) Uani 1 1 d . . .
N18 N 0.2596(2) 0.64215(18) 0.40992(16) 0.0568(11) Uani 1 1 d . . .
N17 N 0.22969(19) 0.69495(15) 0.31542(16) 0.0488(10) Uani 1 1 d . . .
C7 C 0.0530(3) 0.4960(2) 0.2756(2) 0.0708(16) Uani 1 1 d . . .
C9 C 0.1701(3) 0.4396(2) 0.3145(2) 0.0599(15) Uani 1 1 d . . .
C8 C 0.1046(3) 0.4191(2) 0.2138(2) 0.0530(13) Uani 1 1 d . . .
C1 C 0.1134(2) 0.52689(19) 0.1908(2) 0.0426(11) Uani 1 1 d . . .
C3 C 0.2266(2) 0.46553(18) 0.22533(18) 0.0436(12) Uani 1 1 d . . .
C2 C 0.1856(2) 0.5414(2) 0.28824(19) 0.0431(12) Uani 1 1 d . . .
C11 C 0.3138(2) 0.6607(2) 0.0608(2) 0.0549(14) Uani 1 1 d . . .
C12 C 0.4225(3) 0.6468(2) 0.1407(2) 0.0565(13) Uani 1 1 d . . .
C10 C 0.3240(2) 0.7230(3) 0.1476(2) 0.0613(15) Uani 1 1 d . . .
C4 C 0.2238(2) 0.65037(17) 0.13296(17) 0.0395(11) Uani 1 1 d . . .
C6 C 0.3228(2) 0.5724(2) 0.12888(18) 0.0451(12) Uani 1 1 d . . .
C5 C 0.3290(2) 0.63699(17) 0.2126(2) 0.0419(11) Uani 1 1 d . . .
C15 C 0.1256(3) 0.60796(19) 0.01078(19) 0.0556(13) Uani 1 1 d . . .
H15 H 0.1667 0.6230 0.0287 0.067 Uiso 1 1 calc R . .
C16 C 0.1249(3) 0.5919(2) -0.0436(2) 0.0620(14) Uani 1 1 d . . .
C17 C 0.0650(3) 0.5688(2) -0.0705(2) 0.0625(14) Uani 1 1 d . . .
C18 C 0.0071(3) 0.56313(19) -0.0418(2) 0.0521(13) Uani 1 1 d . . .
C13 C 0.0122(2) 0.58092(18) 0.01165(19) 0.0493(12) Uani 1 1 d . . .
C14 C -0.0469(2) 0.5761(2) 0.0414(2) 0.0529(13) Uani 1 1 d . . .
C21 C -0.1099(3) 0.5531(2) 0.0162(2) 0.0629(15) Uani 1 1 d . . .
C22 C -0.1652(3) 0.5499(3) 0.0459(3) 0.0795(19) Uani 1 1 d . . .
C23 C -0.1589(3) 0.5710(3) 0.0983(3) 0.0792(18) Uani 1 1 d . . .
C24 C -0.0930(3) 0.5939(2) 0.1198(2) 0.0667(15) Uani 1 1 d . . .
H24 H -0.0881 0.6080 0.1549 0.080 Uiso 1 1 calc R . .
C25 C 0.1921(3) 0.6000(2) -0.0700(2) 0.0906(19) Uani 1 1 d . . .
H25A H 0.2046 0.5670 -0.0860 0.136 Uiso 1 1 calc R . .
H25B H 0.2298 0.6111 -0.0426 0.136 Uiso 1 1 calc R . .
H25C H 0.1840 0.6270 -0.0978 0.136 Uiso 1 1 calc R . .
C26 C 0.0613(3) 0.5470(2) -0.12881(19) 0.0811(18) Uani 1 1 d . . .
H26A H 0.0373 0.5722 -0.1541 0.122 Uiso 1 1 calc R . .
H26B H 0.0361 0.5137 -0.1316 0.122 Uiso 1 1 calc R . .
H26C H 0.1080 0.5413 -0.1372 0.122 Uiso 1 1 calc R . .
C19 C -0.0572(3) 0.5392(2) -0.0660(2) 0.0721(17) Uani 1 1 d . . .
H19 H -0.0613 0.5271 -0.1019 0.087 Uiso 1 1 calc R . .
C20 C -0.1122(3) 0.5339(2) -0.0381(3) 0.0726(17) Uani 1 1 d . . .
H20 H -0.1527 0.5171 -0.0548 0.087 Uiso 1 1 calc R . .
C27 C -0.2347(3) 0.5236(3) 0.0215(3) 0.122(3) Uani 1 1 d . . .
H27A H -0.2485 0.5367 -0.0149 0.183 Uiso 1 1 calc R . .
H27B H -0.2704 0.5321 0.0437 0.183 Uiso 1 1 calc R . .
H27C H -0.2286 0.4855 0.0205 0.183 Uiso 1 1 calc R . .
C28 C -0.2163(3) 0.5708(3) 0.1356(3) 0.133(3) Uani 1 1 d . . .
H28A H -0.2612 0.5768 0.1141 0.200 Uiso 1 1 calc R . .
H28B H -0.2071 0.5986 0.1624 0.200 Uiso 1 1 calc R . .
H28C H -0.2166 0.5368 0.1536 0.200 Uiso 1 1 calc R . .
C31 C 0.0115(2) 0.72463(19) 0.04193(19) 0.0456(12) Uani 1 1 d . . .
H31 H 0.0282 0.7049 0.0146 0.055 Uiso 1 1 calc R . .
C32 C -0.0200(2) 0.7739(2) 0.02634(19) 0.0460(12) Uani 1 1 d . . .
C33 C -0.0462(2) 0.8028(2) 0.06585(19) 0.0501(13) Uani 1 1 d . . .
C34 C -0.0413(2) 0.7811(2) 0.11945(19) 0.0538(13) Uani 1 1 d . . .
C29 C -0.0070(2) 0.73137(18) 0.12953(18) 0.0423(11) Uani 1 1 d . . .
C30 C 0.0007(2) 0.70858(19) 0.18311(18) 0.0454(12) Uani 1 1 d . . .
C37 C -0.0252(2) 0.7351(2) 0.22617(19) 0.0540(13) Uani 1 1 d . . .
C38 C -0.0157(3) 0.7104(2) 0.27859(19) 0.0597(14) Uani 1 1 d . . .
C39 C 0.0219(3) 0.6645(2) 0.28562(19) 0.0553(13) Uani 1 1 d . . .
C40 C 0.0455(2) 0.64020(19) 0.23998(19) 0.0505(13) Uani 1 1 d . . .
H40 H 0.0696 0.6079 0.2452 0.061 Uiso 1 1 calc R . .
C41 C -0.0223(3) 0.7934(2) -0.03010(18) 0.0619(14) Uani 1 1 d . . .
H41A H -0.0703 0.7979 -0.0463 0.093 Uiso 1 1 calc R . .
H41B H 0.0001 0.7678 -0.0510 0.093 Uiso 1 1 calc R . .
H41C H 0.0018 0.8270 -0.0299 0.093 Uiso 1 1 calc R . .
C42 C -0.0812(3) 0.8560(2) 0.0520(2) 0.0759(17) Uani 1 1 d . . .
H42A H -0.0534 0.8765 0.0301 0.114 Uiso 1 1 calc R . .
H42B H -0.0853 0.8751 0.0851 0.114 Uiso 1 1 calc R . .
H42C H -0.1270 0.8502 0.0320 0.114 Uiso 1 1 calc R . .
C35 C -0.0664(3) 0.8071(2) 0.1639(2) 0.0693(16) Uani 1 1 d . . .
H35 H -0.0882 0.8402 0.1582 0.083 Uiso 1 1 calc R . .
C36 C -0.0596(3) 0.7852(2) 0.2144(2) 0.0722(17) Uani 1 1 d . . .
H36 H -0.0778 0.8033 0.2422 0.087 Uiso 1 1 calc R . .
C43 C -0.0452(3) 0.7371(2) 0.3258(2) 0.0826(19) Uani 1 1 d . . .
H43A H -0.0814 0.7150 0.3371 0.124 Uiso 1 1 calc R . .
H43B H -0.0645 0.7713 0.3143 0.124 Uiso 1 1 calc R . .
H43C H -0.0083 0.7418 0.3559 0.124 Uiso 1 1 calc R . .
C44 C 0.0359(3) 0.6347(2) 0.33966(19) 0.0704(16) Uani 1 1 d . . .
H44A H 0.0571 0.6585 0.3677 0.106 Uiso 1 1 calc R . .
H44B H 0.0671 0.6053 0.3362 0.106 Uiso 1 1 calc R . .
H44C H -0.0076 0.6213 0.3493 0.106 Uiso 1 1 calc R . .
C104 C 0.2347(3) 0.38375(18) 0.1004(2) 0.0577(14) Uani 1 1 d . . .
H104 H 0.2095 0.3936 0.1283 0.069 Uiso 1 1 calc R . .
C103 C 0.2035(3) 0.3470(2) 0.0611(2) 0.0625(15) Uani 1 1 d . . .
C102 C 0.2390(3) 0.3342(2) 0.0184(2) 0.0685(16) Uani 1 1 d . . .
C101 C 0.3056(4) 0.3578(2) 0.0176(2) 0.0728(17) Uani 1 1 d . . .
C94 C 0.3343(3) 0.3923(2) 0.0601(2) 0.0615(15) Uani 1 1 d . . .
C93 C 0.4061(3) 0.4157(2) 0.0620(2) 0.0575(14) Uani 1 1 d . . .
C98 C 0.4437(4) 0.4064(2) 0.0185(2) 0.0690(16) Uani 1 1 d . . .
C97 C 0.5135(4) 0.4306(3) 0.0230(3) 0.080(2) Uani 1 1 d . . .
C96 C 0.5360(3) 0.4592(3) 0.0698(3) 0.0792(18) Uani 1 1 d . . .
C95 C 0.4921(3) 0.4643(2) 0.1095(2) 0.0664(16) Uani 1 1 d . . .
H95 H 0.5094 0.4830 0.1410 0.080 Uiso 1 1 calc R . .
C108 C 0.1345(3) 0.3248(2) 0.0665(3) 0.092(2) Uani 1 1 d . . .
H10A H 0.1025 0.3321 0.0339 0.138 Uiso 1 1 calc R . .
H10B H 0.1171 0.3408 0.0973 0.138 Uiso 1 1 calc R . .
H10C H 0.1384 0.2868 0.0719 0.138 Uiso 1 1 calc R . .
C107 C 0.2060(4) 0.2977(3) -0.0266(3) 0.116(3) Uani 1 1 d . . .
H10D H 0.1929 0.2646 -0.0110 0.175 Uiso 1 1 calc R . .
H10E H 0.2391 0.2907 -0.0514 0.175 Uiso 1 1 calc R . .
H10F H 0.1650 0.3145 -0.0459 0.175 Uiso 1 1 calc R . .
C100 C 0.3498(4) 0.3510(3) -0.0262(3) 0.0856(19) Uani 1 1 d . . .
H100 H 0.3329 0.3298 -0.0561 0.103 Uiso 1 1 calc R . .
C99 C 0.4144(4) 0.3744(3) -0.0251(3) 0.095(2) Uani 1 1 d . . .
H99 H 0.4395 0.3687 -0.0541 0.114 Uiso 1 1 calc R . .
C106 C 0.5590(4) 0.4229(3) -0.0201(3) 0.120(3) Uani 1 1 d . . .
H10G H 0.5871 0.4543 -0.0226 0.180 Uiso 1 1 calc R . .
H10H H 0.5303 0.4167 -0.0546 0.180 Uiso 1 1 calc R . .
H10I H 0.5891 0.3926 -0.0111 0.180 Uiso 1 1 calc R . .
C105 C 0.6088(3) 0.4827(3) 0.0775(3) 0.106(2) Uani 1 1 d . . .
H10J H 0.6424 0.4551 0.0735 0.160 Uiso 1 1 calc R . .
H10K H 0.6186 0.4981 0.1133 0.160 Uiso 1 1 calc R . .
H10L H 0.6117 0.5099 0.0505 0.160 Uiso 1 1 calc R . .
C88 C 0.3765(3) 0.3287(2) 0.1866(2) 0.0688(16) Uani 1 1 d . . .
H88 H 0.3346 0.3239 0.1634 0.083 Uiso 1 1 calc R . .
C87 C 0.4119(3) 0.2828(2) 0.2075(3) 0.0809(19) Uani 1 1 d . . .
C86 C 0.4735(3) 0.2898(2) 0.2423(3) 0.085(2) Uani 1 1 d . . .
C85 C 0.4974(3) 0.3431(2) 0.2554(2) 0.0699(16) Uani 1 1 d . . .
C78 C 0.4580(3) 0.38588(18) 0.2316(2) 0.0524(13) Uani 1 1 d . . .
C77 C 0.4789(2) 0.43902(19) 0.2453(2) 0.0509(13) Uani 1 1 d . . .
C82 C 0.5418(3) 0.4497(2) 0.2797(2) 0.0582(14) Uani 1 1 d . . .
C81 C 0.5606(3) 0.5041(2) 0.2913(2) 0.0644(15) Uani 1 1 d . . .
C80 C 0.5144(3) 0.54329(19) 0.2694(2) 0.0549(13) Uani 1 1 d . . .
C79 C 0.4531(2) 0.5284(2) 0.23547(19) 0.0497(12) Uani 1 1 d . . .
H79 H 0.4225 0.5554 0.2213 0.060 Uiso 1 1 calc R . .
C92 C 0.3813(3) 0.2283(2) 0.1929(3) 0.114(3) Uani 1 1 d . . .
H92A H 0.4114 0.2093 0.1717 0.171 Uiso 1 1 calc R . .
H92B H 0.3356 0.2323 0.1720 0.171 Uiso 1 1 calc R . .
H92C H 0.3774 0.2088 0.2258 0.171 Uiso 1 1 calc R . .
C91 C 0.5144(4) 0.2430(2) 0.2666(3) 0.142(4) Uani 1 1 d . . .
H91A H 0.4881 0.2108 0.2576 0.213 Uiso 1 1 calc R . .
H91B H 0.5232 0.2470 0.3056 0.213 Uiso 1 1 calc R . .
H91C H 0.5583 0.2411 0.2523 0.213 Uiso 1 1 calc R . .
C84 C 0.5609(3) 0.3551(2) 0.2906(3) 0.094(2) Uani 1 1 d . . .
H84 H 0.5885 0.3272 0.3065 0.113 Uiso 1 1 calc R . .
C83 C 0.5817(3) 0.4058(2) 0.3012(2) 0.084(2) Uani 1 1 d . . .
H83 H 0.6240 0.4119 0.3236 0.100 Uiso 1 1 calc R . .
C90 C 0.6285(3) 0.5177(2) 0.3273(3) 0.099(2) Uani 1 1 d . . .
H90A H 0.6596 0.5354 0.3060 0.148 Uiso 1 1 calc R . .
H90B H 0.6502 0.4855 0.3426 0.148 Uiso 1 1 calc R . .
H90C H 0.6188 0.5409 0.3563 0.148 Uiso 1 1 calc R . .
C89 C 0.5281(3) 0.60257(19) 0.2795(2) 0.0735(17) Uani 1 1 d . . .
H89A H 0.5394 0.6089 0.3180 0.110 Uiso 1 1 calc R . .
H89B H 0.4869 0.6225 0.2655 0.110 Uiso 1 1 calc R . .
H89C H 0.5667 0.6137 0.2613 0.110 Uiso 1 1 calc R . .
C72 C 0.3575(3) 0.5172(2) 0.3569(2) 0.0560(13) Uani 1 1 d . . .
H72 H 0.3157 0.5052 0.3371 0.067 Uiso 1 1 calc R . .
C71 C 0.4070(3) 0.4779(2) 0.3779(2) 0.0651(15) Uani 1 1 d . . .
C70 C 0.4699(3) 0.4962(3) 0.4075(2) 0.0730(17) Uani 1 1 d . . .
C69 C 0.4812(3) 0.5515(3) 0.4128(2) 0.0713(16) Uani 1 1 d . . .
C62 C 0.4281(3) 0.5874(2) 0.3889(2) 0.0620(15) Uani 1 1 d . . .
C61 C 0.4379(3) 0.6441(2) 0.3916(2) 0.0634(15) Uani 1 1 d . . .
C66 C 0.5015(3) 0.6657(3) 0.4170(3) 0.091(2) Uani 1 1 d . . .
C65 C 0.5086(4) 0.7224(3) 0.4172(3) 0.108(2) Uani 1 1 d . . .
C64 C 0.4525(4) 0.7535(3) 0.3934(3) 0.106(2) Uani 1 1 d . . .
C63 C 0.3928(3) 0.7275(2) 0.3684(3) 0.089(2) Uani 1 1 d . . .
H63 H 0.3559 0.7483 0.3515 0.107 Uiso 1 1 calc R . .
C76 C 0.3905(3) 0.4196(2) 0.3685(2) 0.0853(19) Uani 1 1 d . . .
H76A H 0.4225 0.4045 0.3461 0.128 Uiso 1 1 calc R . .
H76B H 0.3433 0.4158 0.3504 0.128 Uiso 1 1 calc R . .
H76C H 0.3953 0.4012 0.4029 0.128 Uiso 1 1 calc R . .
C75 C 0.5242(3) 0.4545(3) 0.4321(3) 0.103(2) Uani 1 1 d . . .
H75A H 0.5047 0.4193 0.4264 0.154 Uiso 1 1 calc R . .
H75B H 0.5362 0.4609 0.4706 0.154 Uiso 1 1 calc R . .
H75C H 0.5657 0.4573 0.4147 0.154 Uiso 1 1 calc R . .
C68 C 0.5456(3) 0.5764(3) 0.4397(3) 0.100(2) Uani 1 1 d . . .
H68 H 0.5818 0.5547 0.4560 0.120 Uiso 1 1 calc R . .
C67 C 0.5544(4) 0.6302(3) 0.4418(3) 0.104(2) Uani 1 1 d . . .
H67 H 0.5960 0.6442 0.4600 0.124 Uiso 1 1 calc R . .
C74 C 0.5774(4) 0.7472(3) 0.4456(3) 0.143(3) Uani 1 1 d . . .
H74A H 0.5947 0.7727 0.4216 0.214 Uiso 1 1 calc R . .
H74B H 0.6118 0.7196 0.4545 0.214 Uiso 1 1 calc R . .
H74C H 0.5688 0.7649 0.4786 0.214 Uiso 1 1 calc R . .
C73 C 0.4569(4) 0.8119(3) 0.3899(4) 0.155(4) Uani 1 1 d . . .
H73A H 0.4482 0.8275 0.4238 0.233 Uiso 1 1 calc R . .
H73B H 0.4225 0.8246 0.3608 0.233 Uiso 1 1 calc R . .
H73C H 0.5030 0.8220 0.3827 0.233 Uiso 1 1 calc R . .
C56 C 0.2765(3) 0.6167(3) 0.4559(2) 0.0815(19) Uani 1 1 d . . .
H56 H 0.3048 0.5866 0.4564 0.098 Uiso 1 1 calc R . .
C55 C 0.2526(3) 0.6336(3) 0.5067(2) 0.096(2) Uani 1 1 d . . .
C54 C 0.2110(3) 0.6770(3) 0.5058(2) 0.087(2) Uani 1 1 d . . .
C53 C 0.1917(3) 0.7054(2) 0.4568(2) 0.0640(15) Uani 1 1 d . . .
C46 C 0.2181(3) 0.6866(2) 0.4094(2) 0.0590(14) Uani 1 1 d . . .
C45 C 0.2007(2) 0.7148(2) 0.35817(19) 0.0485(12) Uani 1 1 d . . .
C50 C 0.1553(2) 0.7584(2) 0.3538(2) 0.0578(14) Uani 1 1 d . . .
C49 C 0.1396(3) 0.7843(2) 0.3019(2) 0.0634(15) Uani 1 1 d . . .
C48 C 0.1683(3) 0.7639(2) 0.2593(2) 0.0590(14) Uani 1 1 d . . .
C47 C 0.2129(3) 0.7189(2) 0.2682(2) 0.0563(14) Uani 1 1 d . . .
H47 H 0.2318 0.7053 0.2384 0.068 Uiso 1 1 calc R . .
C60 C 0.2780(4) 0.6006(4) 0.5577(2) 0.161(4) Uani 1 1 d . . .
H60A H 0.3056 0.6227 0.5842 0.241 Uiso 1 1 calc R . .
H60B H 0.3061 0.5713 0.5480 0.241 Uiso 1 1 calc R . .
H60C H 0.2382 0.5869 0.5728 0.241 Uiso 1 1 calc R . .
C59 C 0.1839(3) 0.6951(3) 0.5579(2) 0.120(3) Uani 1 1 d . . .
H59A H 0.1346 0.6875 0.5553 0.180 Uiso 1 1 calc R . .
H59B H 0.1915 0.7329 0.5627 0.180 Uiso 1 1 calc R . .
H59C H 0.2086 0.6763 0.5887 0.180 Uiso 1 1 calc R . .
C52 C 0.1482(3) 0.7504(3) 0.4507(3) 0.0711(17) Uani 1 1 d . . .
H52 H 0.1312 0.7636 0.4815 0.085 Uiso 1 1 calc R . .
C51 C 0.1301(3) 0.7747(3) 0.4045(3) 0.0802(18) Uani 1 1 d . . .
H51 H 0.0998 0.8037 0.4035 0.096 Uiso 1 1 calc R . .
C58 C 0.0940(3) 0.8339(2) 0.2950(2) 0.0811(18) Uani 1 1 d . . .
H58A H 0.1213 0.8644 0.3087 0.122 Uiso 1 1 calc R . .
H58B H 0.0549 0.8297 0.3149 0.122 Uiso 1 1 calc R . .
H58C H 0.0770 0.8391 0.2569 0.122 Uiso 1 1 calc R . .
C57 C 0.1568(3) 0.7885(2) 0.2030(2) 0.0808(18) Uani 1 1 d . . .
H57A H 0.1096 0.8019 0.1955 0.121 Uiso 1 1 calc R . .
H57B H 0.1641 0.7620 0.1764 0.121 Uiso 1 1 calc R . .
H57C H 0.1893 0.8174 0.2014 0.121 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'
Co Co 0.3494 0.9721 '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
C3 Co1 C8 87.0(2) . . ?
C3 Co1 C9 90.2(2) . . ?
C8 Co1 C9 90.2(2) . . ?
C3 Co1 C2 88.68(19) . . ?
C8 Co1 C2 175.6(2) . . ?
C9 Co1 C2 88.9(2) . . ?
C3 Co1 C1 91.12(19) . . ?
C8 Co1 C1 93.50(19) . . ?
C9 Co1 C1 176.1(2) . . ?
C2 Co1 C1 87.50(19) . . ?
C3 Co1 C7 178.0(2) . . ?
C8 Co1 C7 91.5(2) . . ?
C9 Co1 C7 91.0(2) . . ?
C2 Co1 C7 92.9(2) . . ?
C1 Co1 C7 87.8(2) . . ?
C5 Co2 C10 90.5(2) . . ?
C5 Co2 C4 88.79(18) . . ?
C10 Co2 C4 88.28(19) . . ?
C5 Co2 C11 178.0(2) . . ?
C10 Co2 C11 88.4(2) . . ?
C4 Co2 C11 89.52(19) . . ?
C5 Co2 C6 87.43(19) . . ?
C10 Co2 C6 177.9(2) . . ?
C4 Co2 C6 92.22(18) . . ?
C11 Co2 C6 93.6(2) . . ?
C5 Co2 C12 91.4(2) . . ?
C10 Co2 C12 91.1(2) . . ?
C4 Co2 C12 179.3(2) . . ?
C11 Co2 C12 90.3(2) . . ?
C6 Co2 C12 88.4(2) . . ?
N4 Ni1 N1 88.71(14) . . ?
N4 Ni1 N16 95.90(14) . . ?
N1 Ni1 N16 91.53(15) . . ?
N4 Ni1 N13 91.37(14) . . ?
N1 Ni1 N13 96.90(14) . . ?
N16 Ni1 N13 168.98(14) . . ?
N4 Ni1 N14 170.03(15) . . ?
N1 Ni1 N14 90.69(14) . . ?
N16 Ni1 N14 94.06(15) . . ?
N13 Ni1 N14 78.82(15) . . ?
N4 Ni1 N15 95.38(14) . . ?
N1 Ni1 N15 169.57(14) . . ?
N16 Ni1 N15 78.52(14) . . ?
N13 Ni1 N15 92.60(14) . . ?
N14 Ni1 N15 86.92(14) . . ?
N3 Ni3 N6 89.13(14) . . ?
N3 Ni3 N23 173.30(16) . . ?
N6 Ni3 N23 89.23(15) . . ?
N3 Ni3 N24 94.72(15) . . ?
N6 Ni3 N24 98.07(15) . . ?
N23 Ni3 N24 79.08(17) . . ?
N3 Ni3 N21 96.09(14) . . ?
N6 Ni3 N21 95.54(15) . . ?
N23 Ni3 N21 90.54(16) . . ?
N24 Ni3 N21 162.72(15) . . ?
N3 Ni3 N22 94.54(15) . . ?
N6 Ni3 N22 172.56(15) . . ?
N23 Ni3 N22 87.84(15) . . ?
N24 Ni3 N22 88.09(15) . . ?
N21 Ni3 N22 77.66(15) . . ?
N5 Ni2 N2 91.98(14) . . ?
N5 Ni2 N20 93.86(15) . . ?
N2 Ni2 N20 92.29(15) . . ?
N5 Ni2 N17 91.37(15) . . ?
N2 Ni2 N17 92.52(14) . . ?
N20 Ni2 N17 172.76(15) . . ?
N5 Ni2 N18 169.70(16) . . ?
N2 Ni2 N18 92.79(15) . . ?
N20 Ni2 N18 95.07(16) . . ?
N17 Ni2 N18 79.30(16) . . ?
N5 Ni2 N19 90.51(16) . . ?
N2 Ni2 N19 171.01(17) . . ?
N20 Ni2 N19 78.92(18) . . ?
N17 Ni2 N19 96.05(17) . . ?
N18 Ni2 N19 86.17(16) . . ?
C1 N1 Ni1 161.5(4) . . ?
C3 N3 Ni3 164.7(4) . . ?
C2 N2 Ni2 163.2(4) . . ?
C4 N4 Ni1 158.2(4) . . ?
C6 N6 Ni3 159.0(4) . . ?
C5 N5 Ni2 163.4(4) . . ?
C15 N13 C13 116.6(4) . . ?
C15 N13 Ni1 129.1(3) . . ?
C13 N13 Ni1 114.2(3) . . ?
C24 N14 C14 117.2(4) . . ?
C24 N14 Ni1 129.5(4) . . ?
C14 N14 Ni1 113.3(3) . . ?
C31 N15 C29 116.3(4) . . ?
C31 N15 Ni1 130.1(3) . . ?
C29 N15 Ni1 113.4(3) . . ?
C40 N16 C30 118.1(4) . . ?
C40 N16 Ni1 128.4(3) . . ?
C30 N16 Ni1 113.4(3) . . ?
C94 N24 C104 118.1(4) . . ?
C94 N24 Ni3 114.1(4) . . ?
C104 N24 Ni3 127.2(3) . . ?
C95 N23 C93 115.9(5) . . ?
C95 N23 Ni3 129.4(4) . . ?
C93 N23 Ni3 114.7(3) . . ?
C88 N22 C78 116.8(4) . . ?
C88 N22 Ni3 129.5(3) . . ?
C78 N22 Ni3 113.3(3) . . ?
C79 N21 C77 117.4(4) . . ?
C79 N21 Ni3 128.1(3) . . ?
C77 N21 Ni3 114.0(3) . . ?
C72 N20 C62 118.2(4) . . ?
C72 N20 Ni2 128.5(3) . . ?
C62 N20 Ni2 113.2(3) . . ?
C61 N19 C63 117.7(5) . . ?
C61 N19 Ni2 113.8(4) . . ?
C63 N19 Ni2 128.4(4) . . ?
C56 N18 C46 118.5(5) . . ?
C56 N18 Ni2 128.8(4) . . ?
C46 N18 Ni2 112.4(3) . . ?
C47 N17 C45 116.7(4) . . ?
C47 N17 Ni2 128.8(3) . . ?
C45 N17 Ni2 114.5(3) . . ?
N7 C7 Co1 179.2(6) . . ?
N9 C9 Co1 179.6(5) . . ?
N8 C8 Co1 177.1(5) . . ?
N1 C1 Co1 174.3(4) . . ?
N3 C3 Co1 178.1(4) . . ?
N2 C2 Co1 174.4(4) . . ?
N11 C11 Co2 178.0(5) . . ?
N12 C12 Co2 177.7(5) . . ?
N10 C10 Co2 177.8(5) . . ?
N4 C4 Co2 178.2(4) . . ?
N6 C6 Co2 171.0(4) . . ?
N5 C5 Co2 174.8(4) . . ?
N13 C15 C16 124.4(5) . . ?
C17 C16 C15 118.7(5) . . ?
C17 C16 C25 123.1(5) . . ?
C15 C16 C25 118.2(5) . . ?
C16 C17 C18 117.9(5) . . ?
C16 C17 C26 122.0(5) . . ?
C18 C17 C26 120.0(5) . . ?
C13 C18 C17 119.5(4) . . ?
C13 C18 C19 118.4(5) . . ?
C17 C18 C19 122.1(5) . . ?
N13 C13 C18 122.9(5) . . ?
N13 C13 C14 116.8(4) . . ?
C18 C13 C14 120.3(4) . . ?
N14 C14 C21 123.2(5) . . ?
N14 C14 C13 116.9(4) . . ?
C21 C14 C13 119.9(5) . . ?
C22 C21 C14 118.0(6) . . ?
C22 C21 C20 124.0(5) . . ?
C14 C21 C20 118.0(5) . . ?
C21 C22 C23 120.1(5) . . ?
C21 C22 C27 120.7(7) . . ?
C23 C22 C27 119.2(6) . . ?
C22 C23 C24 117.3(5) . . ?
C22 C23 C28 125.6(6) . . ?
C24 C23 C28 117.1(6) . . ?
N14 C24 C23 124.2(6) . . ?
C20 C19 C18 121.4(5) . . ?
C19 C20 C21 121.9(5) . . ?
N15 C31 C32 126.9(4) . . ?
C33 C32 C31 117.2(4) . . ?
C33 C32 C41 122.5(5) . . ?
C31 C32 C41 120.3(4) . . ?
C32 C33 C34 118.7(4) . . ?
C32 C33 C42 120.1(4) . . ?
C34 C33 C42 121.1(4) . . ?
C29 C34 C33 117.9(4) . . ?
C29 C34 C35 117.9(5) . . ?
C33 C34 C35 124.2(5) . . ?
N15 C29 C34 123.0(4) . . ?
N15 C29 C30 117.0(4) . . ?
C34 C29 C30 120.0(4) . . ?
N16 C30 C37 122.0(4) . . ?
N16 C30 C29 117.2(4) . . ?
C37 C30 C29 120.8(4) . . ?
C30 C37 C38 118.1(5) . . ?
C30 C37 C36 117.6(5) . . ?
C38 C37 C36 124.3(4) . . ?
C39 C38 C37 118.8(4) . . ?
C39 C38 C43 121.5(5) . . ?
C37 C38 C43 119.6(5) . . ?
C38 C39 C40 119.2(5) . . ?
C38 C39 C44 123.7(4) . . ?
C40 C39 C44 116.9(4) . . ?
N16 C40 C39 123.5(4) . . ?
C36 C35 C34 122.0(5) . . ?
C35 C36 C37 121.7(5) . . ?
N24 C104 C103 124.1(5) . . ?
C102 C103 C104 118.2(5) . . ?
C102 C103 C108 122.5(5) . . ?
C104 C103 C108 119.3(5) . . ?
C103 C102 C101 117.5(5) . . ?
C103 C102 C107 120.3(6) . . ?
C101 C102 C107 122.2(6) . . ?
C94 C101 C102 120.4(5) . . ?
C94 C101 C100 114.3(6) . . ?
C102 C101 C100 125.2(6) . . ?
N24 C94 C101 121.5(5) . . ?
N24 C94 C93 116.8(5) . . ?
C101 C94 C93 121.7(5) . . ?
N23 C93 C98 125.7(5) . . ?
N23 C93 C94 115.1(5) . . ?
C98 C93 C94 119.2(5) . . ?
C93 C98 C99 119.5(6) . . ?
C93 C98 C97 116.2(6) . . ?
C99 C98 C97 124.2(6) . . ?
C96 C97 C98 117.1(5) . . ?
C96 C97 C106 121.5(7) . . ?
C98 C97 C106 121.3(7) . . ?
C97 C96 C95 119.4(6) . . ?
C97 C96 C105 119.1(6) . . ?
C95 C96 C105 121.4(7) . . ?
N23 C95 C96 125.6(6) . . ?
C99 C100 C101 123.3(6) . . ?
C100 C99 C98 121.9(6) . . ?
N22 C88 C87 125.7(5) . . ?
C86 C87 C88 117.4(5) . . ?
C86 C87 C92 122.5(5) . . ?
C88 C87 C92 120.1(5) . . ?
C87 C86 C85 118.7(5) . . ?
C87 C86 C91 121.0(5) . . ?
C85 C86 C91 120.3(5) . . ?
C78 C85 C84 117.6(5) . . ?
C78 C85 C86 118.8(5) . . ?
C84 C85 C86 123.6(5) . . ?
N22 C78 C85 122.6(4) . . ?
N22 C78 C77 117.3(4) . . ?
C85 C78 C77 120.1(5) . . ?
N21 C77 C82 122.8(4) . . ?
N21 C77 C78 116.1(4) . . ?
C82 C77 C78 121.0(4) . . ?
C77 C82 C83 117.4(5) . . ?
C77 C82 C81 118.4(4) . . ?
C83 C82 C81 124.2(5) . . ?
C80 C81 C82 118.0(4) . . ?
C80 C81 C90 121.6(5) . . ?
C82 C81 C90 120.4(5) . . ?
C81 C80 C79 119.1(4) . . ?
C81 C80 C89 122.8(4) . . ?
C79 C80 C89 118.0(4) . . ?
N21 C79 C80 124.2(4) . . ?
C83 C84 C85 121.5(5) . . ?
C84 C83 C82 122.2(5) . . ?
N20 C72 C71 125.6(5) . . ?
C70 C71 C72 116.9(5) . . ?
C70 C71 C76 123.1(5) . . ?
C72 C71 C76 120.0(5) . . ?
C71 C70 C69 118.9(5) . . ?
C71 C70 C75 118.3(6) . . ?
C69 C70 C75 122.9(5) . . ?
C70 C69 C62 119.3(5) . . ?
C70 C69 C68 125.0(6) . . ?
C62 C69 C68 115.6(6) . . ?
N20 C62 C69 120.9(5) . . ?
N20 C62 C61 117.5(5) . . ?
C69 C62 C61 121.6(5) . . ?
N19 C61 C66 123.4(5) . . ?
N19 C61 C62 116.4(5) . . ?
C66 C61 C62 120.2(5) . . ?
C61 C66 C67 118.6(6) . . ?
C61 C66 C65 117.5(6) . . ?
C67 C66 C65 123.9(6) . . ?
C64 C65 C66 119.1(6) . . ?
C64 C65 C74 122.3(7) . . ?
C66 C65 C74 118.5(7) . . ?
C65 C64 C63 118.1(6) . . ?
C65 C64 C73 122.2(6) . . ?
C63 C64 C73 119.5(7) . . ?
N19 C63 C64 124.2(6) . . ?
C67 C68 C69 122.3(6) . . ?
C68 C67 C66 121.6(6) . . ?
N18 C56 C55 122.7(6) . . ?
C54 C55 C56 118.6(6) . . ?
C54 C55 C60 124.7(6) . . ?
C56 C55 C60 116.7(6) . . ?
C55 C54 C53 120.3(5) . . ?
C55 C54 C59 119.9(6) . . ?
C53 C54 C59 119.8(6) . . ?
C52 C53 C54 125.5(5) . . ?
C52 C53 C46 117.1(5) . . ?
C54 C53 C46 117.4(5) . . ?
N18 C46 C53 122.5(5) . . ?
N18 C46 C45 117.8(4) . . ?
C53 C46 C45 119.6(5) . . ?
N17 C45 C50 123.3(5) . . ?
N17 C45 C46 115.7(4) . . ?
C50 C45 C46 121.0(5) . . ?
C45 C50 C49 118.3(5) . . ?
C45 C50 C51 115.6(5) . . ?
C49 C50 C51 126.1(5) . . ?
C48 C49 C50 118.0(5) . . ?
C48 C49 C58 120.9(5) . . ?
C50 C49 C58 121.1(5) . . ?
C49 C48 C47 118.9(5) . . ?
C49 C48 C57 122.6(5) . . ?
C47 C48 C57 118.4(5) . . ?
N17 C47 C48 124.8(5) . . ?
C51 C52 C53 123.6(6) . . ?
C52 C51 C50 123.0(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
Co1 C3 1.880(5) . ?
Co1 C8 1.893(5) . ?
Co1 C9 1.889(6) . ?
Co1 C2 1.902(5) . ?
Co1 C1 1.905(5) . ?
Co1 C7 1.919(6) . ?
Co2 C5 1.878(5) . ?
Co2 C10 1.891(6) . ?
Co2 C4 1.894(5) . ?
Co2 C11 1.891(6) . ?
Co2 C6 1.904(6) . ?
Co2 C12 1.906(5) . ?
Ni1 N4 2.030(4) . ?
Ni1 N1 2.071(4) . ?
Ni1 N16 2.090(4) . ?
Ni1 N13 2.097(4) . ?
Ni1 N14 2.108(4) . ?
Ni1 N15 2.124(4) . ?
Ni3 N3 2.024(4) . ?
Ni3 N6 2.074(4) . ?
Ni3 N23 2.081(4) . ?
Ni3 N24 2.092(4) . ?
Ni3 N21 2.093(4) . ?
Ni3 N22 2.108(4) . ?
Ni2 N5 2.065(4) . ?
Ni2 N2 2.064(4) . ?
Ni2 N20 2.079(4) . ?
Ni2 N17 2.089(4) . ?
Ni2 N18 2.103(4) . ?
Ni2 N19 2.105(4) . ?
N7 C7 1.146(6) . ?
N9 C9 1.137(6) . ?
N8 C8 1.160(5) . ?
N1 C1 1.150(5) . ?
N3 C3 1.150(5) . ?
N2 C2 1.122(5) . ?
N11 C11 1.143(6) . ?
N12 C12 1.160(5) . ?
N10 C10 1.171(6) . ?
N4 C4 1.152(5) . ?
N6 C6 1.158(5) . ?
N5 C5 1.139(5) . ?
N13 C15 1.334(6) . ?
N13 C13 1.353(5) . ?
N14 C24 1.308(6) . ?
N14 C14 1.367(6) . ?
N15 C31 1.305(5) . ?
N15 C29 1.343(5) . ?
N16 C40 1.316(5) . ?
N16 C30 1.370(5) . ?
N24 C94 1.316(6) . ?
N24 C104 1.351(6) . ?
N23 C95 1.313(6) . ?
N23 C93 1.337(6) . ?
N22 C88 1.339(6) . ?
N22 C78 1.350(5) . ?
N21 C79 1.327(5) . ?
N21 C77 1.361(5) . ?
N20 C72 1.304(6) . ?
N20 C62 1.365(6) . ?
N19 C61 1.342(6) . ?
N19 C63 1.346(6) . ?
N18 C56 1.304(6) . ?
N18 C46 1.367(6) . ?
N17 C47 1.311(6) . ?
N17 C45 1.356(5) . ?
C15 C16 1.400(6) . ?
C16 C17 1.374(7) . ?
C16 C25 1.541(7) . ?
C17 C18 1.407(7) . ?
C17 C26 1.535(7) . ?
C18 C13 1.385(6) . ?
C18 C19 1.427(7) . ?
C13 C14 1.442(6) . ?
C14 C21 1.405(6) . ?
C21 C22 1.378(8) . ?
C21 C20 1.419(8) . ?
C22 C23 1.388(8) . ?
C22 C27 1.534(7) . ?
C23 C24 1.424(7) . ?
C23 C28 1.534(8) . ?
C19 C20 1.347(7) . ?
C31 C32 1.403(6) . ?
C32 C33 1.366(6) . ?
C32 C41 1.472(6) . ?
C33 C34 1.423(6) . ?
C33 C42 1.507(6) . ?
C34 C29 1.414(6) . ?
C34 C35 1.418(6) . ?
C29 C30 1.430(6) . ?
C30 C37 1.403(6) . ?
C37 C38 1.424(6) . ?
C37 C36 1.428(6) . ?
C38 C39 1.354(6) . ?
C38 C43 1.522(6) . ?
C39 C40 1.411(6) . ?
C39 C44 1.521(6) . ?
C35 C36 1.351(6) . ?
C104 C103 1.408(6) . ?
C103 C102 1.373(7) . ?
C103 C108 1.462(7) . ?
C102 C101 1.412(8) . ?
C102 C107 1.508(7) . ?
C101 C94 1.411(7) . ?
C101 C100 1.478(8) . ?
C94 C93 1.495(7) . ?
C93 C98 1.396(7) . ?
C98 C99 1.397(8) . ?
C98 C97 1.460(8) . ?
C97 C96 1.376(8) . ?
C97 C106 1.484(8) . ?
C96 C95 1.387(7) . ?
C96 C105 1.506(8) . ?
C100 C99 1.370(8) . ?
C88 C87 1.397(7) . ?
C87 C86 1.373(7) . ?
C87 C92 1.507(7) . ?
C86 C85 1.433(7) . ?
C86 C91 1.489(7) . ?
C85 C78 1.393(6) . ?
C85 C84 1.429(7) . ?
C78 C77 1.416(6) . ?
C77 C82 1.403(6) . ?
C82 C83 1.402(6) . ?
C82 C81 1.425(6) . ?
C81 C80 1.381(6) . ?
C81 C90 1.514(6) . ?
C80 C79 1.400(6) . ?
C80 C89 1.520(6) . ?
C84 C83 1.344(7) . ?
C72 C71 1.415(6) . ?
C71 C70 1.399(7) . ?
C71 C76 1.504(7) . ?
C70 C69 1.402(7) . ?
C70 C75 1.540(7) . ?
C69 C62 1.424(7) . ?
C69 C68 1.461(8) . ?
C62 C61 1.433(7) . ?
C61 C66 1.402(7) . ?
C66 C67 1.424(8) . ?
C66 C65 1.426(9) . ?
C65 C64 1.390(9) . ?
C65 C74 1.541(8) . ?
C64 C63 1.388(8) . ?
C64 C73 1.467(9) . ?
C68 C67 1.355(8) . ?
C56 C55 1.457(8) . ?
C55 C54 1.345(8) . ?
C55 C60 1.529(8) . ?
C54 C53 1.408(8) . ?
C54 C59 1.524(7) . ?
C53 C52 1.398(7) . ?
C53 C46 1.420(7) . ?
C46 C45 1.448(7) . ?
C45 C50 1.392(6) . ?
C50 C49 1.432(7) . ?
C50 C51 1.460(7) . ?
C49 C48 1.353(7) . ?
C49 C58 1.515(7) . ?
C48 C47 1.413(6) . ?
C48 C57 1.510(7) . ?
C52 C51 1.299(7) . ?
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 -0.004 0.006 3291.6 1222.0
