#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:48:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179937 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/32/7023294.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_7023294
loop_
_publ_author_name
'Cao, Yanyuan'
'Chen, Yanmei'
'Li, Lei'
'Gao, Dandan'
'Liu, Wei'
'Hu, Hailiang'
'Li, Wu'
'Li, Yahong'
_publ_section_title
;
 A Co16 cluster and a 1-D Mn chain complex supported by benzohydroxamic
 acid.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10912
_journal_page_last               10918
_journal_paper_doi               10.1039/c3dt51140e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C140 H114 Co16 N16 O39, 2(C H4 O)'
_chemical_formula_sum            'C142 H122 Co16 N16 O41'
_chemical_formula_weight         3651.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.768(2)
_cell_angle_beta                 107.154(2)
_cell_angle_gamma                115.7730(10)
_cell_formula_units_Z            1
_cell_length_a                   15.3342(4)
_cell_length_b                   16.9161(5)
_cell_length_c                   17.3028(8)
_cell_measurement_reflns_used    8183
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.848
_cell_measurement_theta_min      2.391
_cell_volume                     3676.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX-II (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and 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  0.0589
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63012
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.836
_exptl_absorpt_correction_T_max  0.6991
_exptl_absorpt_correction_T_min  0.6467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1846
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.007
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         18213
_refine_ls_number_restraints     789
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0722
_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)+(0.1432P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2411
_reflns_number_gt                8039
_reflns_number_total             18213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51140e.txt
_cod_data_source_block           CCDC882298
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7023294
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co -0.17873(7) 1.12893(6) 0.95208(6) 0.0649(2) Uani 1 1 d .
N1 N -0.2787(4) 1.0093(3) 0.9611(3) 0.0623(12) Uani 1 1 d U
O1 O -0.0936(6) 1.2826(5) 0.8803(5) 0.143(2) Uani 1 1 d U
Co2 Co -0.14900(6) 0.95071(5) 0.89444(5) 0.0557(2) Uani 1 1 d .
N2 N -0.0633(4) 1.2058(3) 1.0651(3) 0.0610(11) Uani 1 1 d U
O2 O -0.2348(4) 1.1992(3) 0.8969(3) 0.0923(14) Uani 1 1 d U
C1 C -0.2310(7) 1.3161(6) 0.8387(6) 0.1897(18) Uani 1 1 d GDU
C2 C -0.1986(6) 1.3643(6) 0.7842(6) 0.1897(18) Uani 1 1 d GU
H2 H -0.1470 1.3619 0.7677 0.228 Uiso 1 1 calc R
C3 C -0.2432(7) 1.4159(6) 0.7543(6) 0.1897(18) Uani 1 1 d GU
H3 H -0.2215 1.4481 0.7178 0.228 Uiso 1 1 calc R
C4 C -0.3203(7) 1.4194(6) 0.7789(6) 0.1897(18) Uani 1 1 d GU
H4 H -0.3501 1.4539 0.7589 0.228 Uiso 1 1 calc R
C5 C -0.3527(6) 1.3712(6) 0.8334(6) 0.1897(18) Uani 1 1 d GU
H5 H -0.4043 1.3736 0.8499 0.228 Uiso 1 1 calc R
C6 C -0.3081(7) 1.3196(6) 0.8633(6) 0.1897(18) Uani 1 1 d GU
H6 H -0.3298 1.2874 0.8998 0.228 Uiso 1 1 calc R
Co3 Co 0.06619(6) 0.96616(5) 0.90668(5) 0.0582(2) Uani 1 1 d .
N3 N -0.3742(4) 0.8404(4) 0.7699(4) 0.0760(14) Uani 1 1 d U
O3 O -0.4098(3) 0.8650(3) 0.9403(3) 0.0733(11) Uani 1 1 d U
Co4 Co -0.27344(8) 0.95405(7) 0.67509(6) 0.0773(3) Uani 1 1 d .
O4 O -0.2122(3) 0.9700(3) 0.9862(2) 0.0600(9) Uani 1 1 d U
N4 N -0.3581(5) 1.0268(4) 0.6713(4) 0.0819(15) Uani 1 1 d U
Co5 Co -0.02993(8) 1.01784(6) 0.73968(6) 0.0740(3) Uani 1 1 d .
O5 O 0.0804(4) 1.3292(3) 1.1736(3) 0.0800(12) Uani 1 1 d U
N5 N -0.2830(5) 0.9869(4) 0.5593(4) 0.0888(16) Uani 1 1 d U
Co6 Co 0.28931(7) 1.15273(6) 0.99627(6) 0.0642(2) Uani 1 1 d .
O6 O 0.0013(3) 1.1630(3) 1.0811(2) 0.0575(9) Uani 1 1 d U
N6 N -0.1372(4) 0.8357(3) 0.7599(3) 0.0621(12) Uani 1 1 d U
Co7 Co 0.04986(6) 1.13578(5) 0.98421(5) 0.0558(2) Uani 1 1 d .
O7 O -0.0999(3) 1.0872(3) 0.9017(2) 0.0621(10) Uani 1 1 d .
H7A H -0.1136 1.0922 0.8519 0.093 Uiso 1 1 d R
N7 N 0.1156(4) 1.1215(3) 0.8333(3) 0.0665(12) Uani 1 1 d U
C7 C -0.1805(9) 1.2660(7) 0.8744(7) 0.117(2) Uani 1 1 d DU
Co8 Co 0.15242(7) 1.25553(6) 1.17407(5) 0.0639(2) Uani 1 1 d .
N8 N 0.2839(4) 1.2361(3) 1.0868(3) 0.0636(12) Uani 1 1 d U
O8 O -0.4183(4) 0.8305(3) 0.6323(3) 0.0850(13) Uani 1 1 d U
O9 O -0.2764(3) 0.9190(3) 0.7884(3) 0.0695(11) Uani 1 1 d U
C9 C -0.4578(5) 0.9773(5) 0.9106(4) 0.0709(15) Uani 1 1 d U
C71 C -0.0995(7) 1.1543(5) 0.7197(5) 0.101(3) Uani 1 1 d U
H71A H -0.0410 1.2050 0.7672 0.151 Uiso 1 1 calc R
H71B H -0.1600 1.1620 0.7075 0.151 Uiso 1 1 calc R
H71C H -0.0817 1.1524 0.6710 0.151 Uiso 1 1 calc R
O10 O -0.1835(4) 0.8956(3) 0.6534(3) 0.0756(12) Uani 1 1 d U
C10 C -0.4356(6) 1.0655(5) 0.9370(5) 0.0849(18) Uani 1 1 d U
H10 H -0.3679 1.1103 0.9752 0.102 Uiso 1 1 calc R
O11 O -0.0770(3) 0.9299(3) 0.8116(2) 0.0594(9) Uani 1 1 d U
C11 C -0.5126(7) 1.0911(6) 0.9079(6) 0.098(2) Uani 1 1 d U
H11 H -0.4950 1.1526 0.9243 0.117 Uiso 1 1 calc R
O12 O 0.0337(4) 0.9498(3) 0.6941(3) 0.0864(13) Uani 1 1 d U
C12 C -0.6101(7) 1.0266(7) 0.8570(6) 0.113(2) Uani 1 1 d U
H12 H -0.6618 1.0429 0.8403 0.135 Uiso 1 1 calc R
O13 O 0.1123(4) 0.9293(3) 0.8147(3) 0.0793(12) Uani 1 1 d U
C13 C -0.6370(7) 0.9365(7) 0.8282(7) 0.121(3) Uani 1 1 d U
H13 H -0.7047 0.8920 0.7898 0.145 Uiso 1 1 calc R
O14 O 0.2963(4) 1.1836(3) 0.8938(3) 0.0788(12) Uani 1 1 d U
C14 C -0.5579(6) 0.9135(6) 0.8592(6) 0.103(2) Uani 1 1 d U
H14 H -0.5757 0.8519 0.8434 0.124 Uiso 1 1 calc R
O15 O 0.1237(3) 1.1047(3) 0.9150(2) 0.0601(10) Uani 1 1 d U
C15 C -0.3775(5) 0.9482(5) 0.9403(4) 0.0646(14) Uani 1 1 d U
O16 O 0.2946(4) 1.3488(3) 1.1864(3) 0.0841(13) Uani 1 1 d U
C16 C -0.0759(6) 1.3379(5) 1.1075(5) 0.0881(18) Uani 1 1 d U
C17 C -0.0286(7) 1.4273(5) 1.1111(7) 0.115(2) Uani 1 1 d U
H17 H 0.0425 1.4581 1.1206 0.138 Uiso 1 1 calc R
O17 O 0.1858(3) 1.1805(3) 1.0941(2) 0.0570(9) Uani 1 1 d U
O18 O 0.0826(4) 1.2657(3) 0.9654(3) 0.0817(13) Uani 1 1 d U
H18A H 0.0330 1.2761 0.9425 0.122 Uiso 1 1 d R
C18 C -0.0827(8) 1.4732(6) 1.1010(7) 0.136(3) Uani 1 1 d U
H18 H -0.0514 1.5330 1.0980 0.163 Uiso 1 1 calc R
C19 C -0.1870(8) 1.4286(7) 1.0954(7) 0.137(3) Uani 1 1 d U
H19 H -0.2227 1.4613 1.0939 0.165 Uiso 1 1 calc R
O20 O -0.1229(4) 1.0699(3) 0.7397(3) 0.0772(12) Uani 1 1 d U
H20A H -0.1768 1.0609 0.7500 0.116 Uiso 1 1 d R
C20 C -0.2347(7) 1.3419(6) 1.0922(6) 0.114(2) Uani 1 1 d U
H20 H -0.3050 1.3120 1.0853 0.137 Uiso 1 1 calc R
O19 O 0.0000 1.0000 1.0000 0.0535(13) Uani 1 2 d S
C21 C -0.1788(6) 1.2955(6) 1.0991(5) 0.095(2) Uani 1 1 d U
H21 H -0.2118 1.2342 1.0981 0.115 Uiso 1 1 calc R
C22 C -0.0147(6) 1.2872(4) 1.1168(5) 0.0714(15) Uani 1 1 d U
C23 C -0.5465(6) 0.7201(5) 0.6726(5) 0.0874(18) Uani 1 1 d U
C24 C -0.5822(8) 0.6970(7) 0.7352(7) 0.127(3) Uani 1 1 d U
H24 H -0.5390 0.7306 0.7920 0.152 Uiso 1 1 calc R
C25 C -0.6851(8) 0.6219(7) 0.7127(8) 0.148(4) Uani 1 1 d U
H25 H -0.7073 0.6060 0.7557 0.178 Uiso 1 1 calc R
C26 C -0.7478(9) 0.5755(8) 0.6360(8) 0.144(3) Uani 1 1 d U
H26 H -0.8153 0.5273 0.6227 0.172 Uiso 1 1 calc R
C27 C -0.7132(8) 0.5986(7) 0.5723(7) 0.136(3) Uani 1 1 d U
H27 H -0.7593 0.5650 0.5160 0.163 Uiso 1 1 calc R
C28 C -0.6134(7) 0.6692(6) 0.5886(6) 0.114(3) Uani 1 1 d U
H28 H -0.5919 0.6820 0.5446 0.137 Uiso 1 1 calc R
C29 C -0.4413(6) 0.8004(5) 0.6912(5) 0.0790(16) Uani 1 1 d U
C30 C -0.3991(6) 1.0411(5) 0.7242(5) 0.0885(18) Uani 1 1 d U
H30 H -0.3945 1.0148 0.7680 0.106 Uiso 1 1 calc R
C31 C -0.4487(6) 1.0926(6) 0.7196(5) 0.100(2) Uani 1 1 d U
H31 H -0.4776 1.1012 0.7580 0.120 Uiso 1 1 calc R
C32 C -0.4523(7) 1.1312(6) 0.6524(6) 0.110(2) Uani 1 1 d U
H32 H -0.4828 1.1683 0.6474 0.132 Uiso 1 1 calc R
C33 C -0.4140(7) 1.1168(6) 0.5958(5) 0.0975(19) Uani 1 1 d U
C34 C -0.4191(7) 1.1557(6) 0.5291(6) 0.112(2) Uani 1 1 d U
H34 H -0.4492 1.1929 0.5235 0.134 Uiso 1 1 calc R
C35 C -0.3796(8) 1.1381(6) 0.4738(6) 0.118(2) Uani 1 1 d U
H35 H -0.3858 1.1626 0.4288 0.141 Uiso 1 1 calc R
C36 C -0.3269(7) 1.0823(6) 0.4790(5) 0.106(2) Uani 1 1 d U
C37 C -0.2834(8) 1.0607(7) 0.4247(6) 0.116(2) Uani 1 1 d U
H37 H -0.2848 1.0838 0.3788 0.139 Uiso 1 1 calc R
C38 C -0.2385(8) 1.0060(7) 0.4376(6) 0.118(2) Uani 1 1 d U
H38 H -0.2063 0.9937 0.4034 0.141 Uiso 1 1 calc R
C39 C -0.2444(7) 0.9700(6) 0.5053(5) 0.103(2) Uani 1 1 d U
H39 H -0.2181 0.9300 0.5126 0.124 Uiso 1 1 calc R
C40 C -0.3682(6) 1.0627(5) 0.6056(5) 0.0866(17) Uani 1 1 d U
C41 C -0.3252(6) 1.0415(5) 0.5467(5) 0.0880(17) Uani 1 1 d U
C42 C -0.2510(6) 0.7332(5) 0.6184(4) 0.0783(16) Uani 1 1 d U
C43 C -0.2234(8) 0.6662(6) 0.6274(5) 0.107(2) Uani 1 1 d U
H43 H -0.1649 0.6794 0.6746 0.129 Uiso 1 1 calc R
C44 C -0.2821(9) 0.5787(7) 0.5668(7) 0.137(3) Uani 1 1 d U
H44 H -0.2631 0.5339 0.5725 0.164 Uiso 1 1 calc R
C45 C -0.3667(9) 0.5619(7) 0.5001(7) 0.135(3) Uani 1 1 d U
H45 H -0.4050 0.5040 0.4598 0.162 Uiso 1 1 calc R
C46 C -0.4005(8) 0.6214(7) 0.4866(6) 0.120(3) Uani 1 1 d U
H46 H -0.4611 0.6060 0.4405 0.144 Uiso 1 1 calc R
C47 C -0.3361(6) 0.7112(6) 0.5490(5) 0.098(2) Uani 1 1 d U
H47 H -0.3542 0.7562 0.5411 0.118 Uiso 1 1 calc R
C48 C -0.1874(5) 0.8263(5) 0.6812(4) 0.0682(14) Uani 1 1 d U
C49 C 0.0671(6) 0.8258(4) 0.6812(4) 0.110(2) Uani 1 1 d GU
C50 C 0.0949(6) 0.7697(5) 0.7217(4) 0.148(3) Uani 1 1 d GU
H50 H 0.1184 0.7839 0.7805 0.178 Uiso 1 1 calc R
C51 C 0.0877(7) 0.6922(5) 0.6743(6) 0.190(4) Uani 1 1 d GU
H51 H 0.1063 0.6546 0.7013 0.228 Uiso 1 1 calc R
C52 C 0.0526(8) 0.6708(5) 0.5864(5) 0.207(4) Uani 1 1 d GU
H52 H 0.0477 0.6190 0.5547 0.249 Uiso 1 1 calc R
C53 C 0.0247(8) 0.7270(6) 0.5459(3) 0.199(4) Uani 1 1 d GU
H53 H 0.0012 0.7127 0.4871 0.238 Uiso 1 1 calc R
C54 C 0.0320(7) 0.8045(6) 0.5933(4) 0.166(3) Uani 1 1 d GU
H54 H 0.0133 0.8421 0.5662 0.199 Uiso 1 1 calc R
C55 C 0.0729(6) 0.9081(6) 0.7355(5) 0.0850(17) Uani 1 1 d U
C56 C 0.2138(5) 1.1830(5) 0.7524(4) 0.107(2) Uani 1 1 d GU
C57 C 0.1280(5) 1.1793(6) 0.6917(5) 0.179(4) Uani 1 1 d GU
H57 H 0.0664 1.1633 0.7006 0.214 Uiso 1 1 calc R
C58 C 0.1345(6) 1.1998(7) 0.6177(5) 0.210(4) Uani 1 1 d GU
H58 H 0.0771 1.1973 0.5771 0.252 Uiso 1 1 calc R
C59 C 0.2266(7) 1.2238(7) 0.6044(4) 0.193(4) Uani 1 1 d GU
H59 H 0.2309 1.2375 0.5549 0.231 Uiso 1 1 calc R
C60 C 0.3123(6) 1.2274(6) 0.6651(5) 0.166(4) Uani 1 1 d GU
H60 H 0.3740 1.2435 0.6562 0.199 Uiso 1 1 calc R
C61 C 0.3059(5) 1.2070(5) 0.7391(4) 0.136(3) Uani 1 1 d GU
H61 H 0.3632 1.2094 0.7797 0.163 Uiso 1 1 calc R
C62 C 0.2068(6) 1.1604(5) 0.8326(5) 0.0752(15) Uani 1 1 d U
C63 C 0.4318(6) 1.3889(5) 1.1341(6) 0.0948(19) Uani 1 1 d U
C64 C 0.4625(7) 1.3817(6) 1.0711(7) 0.112(2) Uani 1 1 d U
H64 H 0.4177 1.3309 1.0227 0.135 Uiso 1 1 calc R
C65 C 0.5592(7) 1.4473(7) 1.0743(8) 0.131(3) Uani 1 1 d U
H65 H 0.5791 1.4383 1.0295 0.157 Uiso 1 1 calc R
C66 C 0.6242(9) 1.5236(8) 1.1419(9) 0.160(4) Uani 1 1 d U
H66 H 0.6857 1.5697 1.1415 0.192 Uiso 1 1 calc R
C67 C 0.5988(9) 1.5339(8) 1.2145(10) 0.170(4) Uani 1 1 d U
H67 H 0.6448 1.5846 1.2629 0.204 Uiso 1 1 calc R
C68 C 0.5031(8) 1.4657(6) 1.2102(8) 0.147(3) Uani 1 1 d U
H68 H 0.4850 1.4698 1.2568 0.177 Uiso 1 1 calc R
C69 C 0.3300(5) 1.3199(5) 1.1361(5) 0.0768(16) Uani 1 1 d U
C70 C 0.1685(7) 1.3379(6) 0.9607(7) 0.127(3) Uani 1 1 d U
H70A H 0.2235 1.3231 0.9675 0.191 Uiso 1 1 calc R
H70B H 0.1940 1.3930 1.0050 0.191 Uiso 1 1 calc R
H70C H 0.1476 1.3477 0.9065 0.191 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'
O O 0.0106 0.0060 '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'
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
O2 Co1 O7 117.3(2) . .
O2 Co1 N2 111.7(2) . .
O7 Co1 N2 97.73(18) . .
O2 Co1 N1 118.9(2) . .
O7 Co1 N1 99.32(18) . .
N2 Co1 N1 109.2(2) . .
C15 N1 O4 110.6(5) . .
C15 N1 Co1 146.0(4) . .
O4 N1 Co1 101.8(3) . .
O9 Co2 O7 86.49(16) . .
O9 Co2 O17 100.99(16) . 2_577
O7 Co2 O17 171.76(16) . 2_577
O9 Co2 O11 87.36(16) . .
O7 Co2 O11 95.53(15) . .
O17 Co2 O11 88.33(14) 2_577 .
O9 Co2 O4 97.27(16) . .
O7 Co2 O4 86.46(15) . .
O17 Co2 O4 89.14(15) 2_577 .
O11 Co2 O4 175.08(15) . .
O9 Co2 O19 171.48(13) . .
O7 Co2 O19 87.02(11) . .
O17 Co2 O19 85.85(11) 2_577 .
O11 Co2 O19 87.78(11) . .
O4 Co2 O19 87.83(11) . .
C22 N2 O6 110.7(5) . .
C22 N2 Co1 140.8(4) . .
O6 N2 Co1 105.7(3) . .
C7 O2 Co1 122.8(5) . .
C2 C1 C6 120.0 . .
C2 C1 C7 120.5(8) . .
C6 C1 C7 119.4(8) . .
C1 C2 C3 120.0 . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
O6 Co3 O13 94.04(17) 2_577 .
O6 Co3 O15 167.19(15) 2_577 .
O13 Co3 O15 98.77(17) . .
O6 Co3 O11 89.10(15) 2_577 .
O13 Co3 O11 88.92(17) . .
O15 Co3 O11 91.09(15) . .
O6 Co3 O4 99.63(15) 2_577 2_577
O13 Co3 O4 99.36(17) . 2_577
O15 Co3 O4 78.39(15) . 2_577
O11 Co3 O4 167.44(15) . 2_577
O6 Co3 O19 84.44(11) 2_577 .
O13 Co3 O19 174.92(14) . .
O15 Co3 O19 82.79(10) . .
O11 Co3 O19 86.21(10) . .
O4 Co3 O19 85.68(10) 2_577 .
C29 N3 O9 118.3(6) . .
C15 O3 Co6 111.5(4) . 2_577
O20 Co4 O10 80.93(18) . .
O20 Co4 O8 168.72(18) . .
O10 Co4 O8 97.43(19) . .
O20 Co4 O9 92.47(17) . .
O10 Co4 O9 95.74(17) . .
O8 Co4 O9 76.54(18) . .
O20 Co4 N5 90.8(2) . .
O10 Co4 N5 87.9(2) . .
O8 Co4 N5 100.3(2) . .
O9 Co4 N5 175.4(2) . .
O20 Co4 N4 96.2(2) . .
O10 Co4 N4 165.4(2) . .
O8 Co4 N4 88.1(2) . .
O9 Co4 N4 98.7(2) . .
N5 Co4 N4 77.7(2) . .
O20 Co4 H20A 23.5 . .
O10 Co4 H20A 102.2 . .
O8 Co4 H20A 151.2 . .
O9 Co4 H20A 80.6 . .
N5 Co4 H20A 101.3 . .
N4 Co4 H20A 78.1 . .
N1 O4 Co6 112.2(3) . 2_577
N1 O4 Co3 125.9(3) . 2_577
Co6 O4 Co3 101.16(16) 2_577 2_577
N1 O4 Co2 112.2(3) . .
Co6 O4 Co2 107.68(17) 2_577 .
Co3 O4 Co2 95.38(15) 2_577 .
C30 N4 C40 117.6(7) . .
C30 N4 Co4 128.0(5) . .
C40 N4 Co4 114.5(5) . .
O20 Co5 O12 159.2(2) . .
O20 Co5 N7 102.84(19) . .
O12 Co5 N7 93.4(2) . .
O20 Co5 O11 97.63(17) . .
O12 Co5 O11 92.67(18) . .
N7 Co5 O11 98.60(17) . .
O20 Co5 O10 80.70(18) . .
O12 Co5 O10 85.05(19) . .
N7 Co5 O10 171.54(18) . .
O11 Co5 O10 73.20(16) . .
C22 O5 Co8 113.5(4) . .
C39 N5 C41 116.9(7) . .
C39 N5 Co4 129.4(6) . .
C41 N5 Co4 113.3(5) . .
O14 Co6 N8 120.4(2) . .
O14 Co6 O4 130.54(19) . 2_577
N8 Co6 O4 100.99(18) . 2_577
O14 Co6 O3 113.04(19) . 2_577
N8 Co6 O3 103.86(19) . 2_577
O4 Co6 O3 78.30(17) 2_577 2_577
O14 Co6 O15 76.02(17) . .
N8 Co6 O15 90.39(17) . .
O4 Co6 O15 77.96(15) 2_577 .
O3 Co6 O15 154.23(16) 2_577 .
N2 O6 Co3 117.3(3) . 2_577
N2 O6 Co8 111.4(3) . .
Co3 O6 Co8 114.81(17) 2_577 .
N2 O6 Co7 115.8(3) . .
Co3 O6 Co7 98.83(15) 2_577 .
Co8 O6 Co7 96.36(15) . .
C48 N6 O11 112.1(5) . .
C48 N6 Co8 132.1(4) . 2_577
O11 N6 Co8 114.3(3) . 2_577
O7 Co7 O15 106.21(16) . .
O7 Co7 O6 86.88(15) . .
O15 Co7 O6 164.76(15) . .
O7 Co7 O17 164.17(16) . .
O15 Co7 O17 88.03(15) . .
O6 Co7 O17 78.13(15) . .
O7 Co7 O18 86.55(17) . .
O15 Co7 O18 97.23(17) . .
O6 Co7 O18 91.21(16) . .
O17 Co7 O18 98.73(17) . .
O7 Co7 O19 88.22(11) . .
O15 Co7 O19 86.67(11) . .
O6 Co7 O19 85.97(10) . .
O17 Co7 O19 85.68(10) . .
O18 Co7 O19 174.18(13) . .
Co1 O7 Co7 112.60(19) . .
Co1 O7 Co2 109.73(18) . .
Co7 O7 Co2 95.06(15) . .
Co1 O7 H7A 107.6 . .
Co7 O7 H7A 121.6 . .
Co2 O7 H7A 109.3 . .
C62 N7 O15 109.0(5) . .
C62 N7 Co5 131.4(5) . .
O15 N7 Co5 108.9(3) . .
O1 C7 O2 119.6(7) . .
O1 C7 C1 123.7(10) . .
O2 C7 C1 116.6(9) . .
O16 Co8 O5 102.1(2) . .
O16 Co8 N6 120.0(2) . 2_577
O5 Co8 N6 121.8(2) . 2_577
O16 Co8 O17 77.91(17) . .
O5 Co8 O17 141.68(18) . .
N6 Co8 O17 88.47(17) 2_577 .
O16 Co8 O6 141.01(19) . .
O5 Co8 O6 77.99(17) . .
N6 Co8 O6 90.25(18) 2_577 .
O17 Co8 O6 79.03(15) . .
C69 N8 O17 109.9(5) . .
C69 N8 Co6 144.7(5) . .
O17 N8 Co6 105.2(3) . .
C29 O8 Co4 114.4(5) . .
N3 O9 Co2 119.1(3) . .
N3 O9 Co4 109.6(3) . .
Co2 O9 Co4 126.7(2) . .
C14 C9 C10 117.6(7) . .
C14 C9 C15 119.6(6) . .
C10 C9 C15 122.8(6) . .
O20 C71 H71A 109.5 . .
O20 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
O20 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C48 O10 Co4 120.0(4) . .
C48 O10 Co5 105.9(4) . .
Co4 O10 Co5 94.59(17) . .
C9 C10 C11 121.6(7) . .
C9 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
N6 O11 Co3 114.8(3) . .
N6 O11 Co5 110.8(3) . .
Co3 O11 Co5 102.38(17) . .
N6 O11 Co2 109.2(3) . .
Co3 O11 Co2 96.25(15) . .
Co5 O11 Co2 122.54(18) . .
C12 C11 C10 119.1(8) . .
C12 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
C55 O12 Co5 123.1(5) . .
C11 C12 C13 121.7(8) . .
C11 C12 H12 119.1 . .
C13 C12 H12 119.1 . .
C55 O13 Co3 132.5(5) . .
C12 C13 C14 117.4(9) . .
C12 C13 H13 121.3 . .
C14 C13 H13 121.3 . .
C62 O14 Co6 117.0(4) . .
C9 C14 C13 122.4(8) . .
C9 C14 H14 118.8 . .
C13 C14 H14 118.8 . .
N7 O15 Co7 122.8(3) . .
N7 O15 Co3 113.0(3) . .
Co7 O15 Co3 99.59(16) . .
N7 O15 Co6 110.5(3) . .
Co7 O15 Co6 110.93(17) . .
Co3 O15 Co6 96.39(15) . .
O3 C15 N1 124.2(6) . .
O3 C15 C9 118.3(6) . .
N1 C15 C9 117.4(6) . .
C69 O16 Co8 113.9(4) . .
C17 C16 C21 118.4(7) . .
C17 C16 C22 120.4(7) . .
C21 C16 C22 121.1(7) . .
C16 C17 C18 121.2(9) . .
C16 C17 H17 119.4 . .
C18 C17 H17 119.4 . .
N8 O17 Co8 112.9(3) . .
N8 O17 Co2 118.7(3) . 2_577
Co8 O17 Co2 114.46(17) . 2_577
N8 O17 Co7 114.7(3) . .
Co8 O17 Co7 96.76(15) . .
Co2 O17 Co7 96.04(15) 2_577 .
C70 O18 Co7 134.4(5) . .
C70 O18 H18A 102.3 . .
Co7 O18 H18A 121.0 . .
C17 C18 C19 118.7(9) . .
C17 C18 H18 120.7 . .
C19 C18 H18 120.7 . .
C20 C19 C18 121.1(9) . .
C20 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C71 O20 Co5 119.4(5) . .
C71 O20 Co4 120.0(4) . .
Co5 O20 Co4 102.56(19) . .
C71 O20 H20A 98.7 . .
Co5 O20 H20A 141.8 . .
Co4 O20 H20A 54.9 . .
C19 C20 C21 118.8(9) . .
C19 C20 H20 120.6 . .
C21 C20 H20 120.6 . .
Co7 O19 Co7 180.000(1) 2_577 .
Co7 O19 Co2 91.95(3) 2_577 .
Co7 O19 Co2 88.05(3) . .
Co7 O19 Co2 88.05(3) 2_577 2_577
Co7 O19 Co2 91.95(3) . 2_577
Co2 O19 Co2 180.000(1) . 2_577
Co7 O19 Co3 89.94(3) 2_577 2_577
Co7 O19 Co3 90.06(3) . 2_577
Co2 O19 Co3 90.49(3) . 2_577
Co2 O19 Co3 89.51(3) 2_577 2_577
Co7 O19 Co3 90.06(3) 2_577 .
Co7 O19 Co3 89.94(3) . .
Co2 O19 Co3 89.51(3) . .
Co2 O19 Co3 90.49(3) 2_577 .
Co3 O19 Co3 180.000(1) 2_577 .
C16 C21 C20 121.5(8) . .
C16 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
N2 C22 O5 126.1(6) . .
N2 C22 C16 115.4(6) . .
O5 C22 C16 118.4(6) . .
C24 C23 C28 118.5(8) . .
C24 C23 C29 122.8(8) . .
C28 C23 C29 118.6(8) . .
C23 C24 C25 119.8(10) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
C26 C25 C24 122.3(12) . .
C26 C25 H25 118.8 . .
C24 C25 H25 118.8 . .
C25 C26 C27 118.4(11) . .
C25 C26 H26 120.8 . .
C27 C26 H26 120.8 . .
C28 C27 C26 123.1(10) . .
C28 C27 H27 118.5 . .
C26 C27 H27 118.5 . .
C27 C28 C23 117.8(10) . .
C27 C28 H28 121.1 . .
C23 C28 H28 121.1 . .
O8 C29 N3 120.8(7) . .
O8 C29 C23 121.3(7) . .
N3 C29 C23 118.0(7) . .
N4 C30 C31 124.5(8) . .
N4 C30 H30 117.8 . .
C31 C30 H30 117.8 . .
C30 C31 C32 115.1(8) . .
C30 C31 H31 122.4 . .
C32 C31 H31 122.4 . .
C33 C32 C31 122.6(8) . .
C33 C32 H32 118.7 . .
C31 C32 H32 118.7 . .
C32 C33 C40 117.2(8) . .
C32 C33 C34 121.6(8) . .
C40 C33 C34 121.2(9) . .
C35 C34 C33 118.8(9) . .
C35 C34 H34 120.6 . .
C33 C34 H34 120.6 . .
C34 C35 C36 124.7(9) . .
C34 C35 H35 117.6 . .
C36 C35 H35 117.6 . .
C37 C36 C41 116.0(8) . .
C37 C36 C35 128.6(9) . .
C41 C36 C35 115.3(9) . .
C38 C37 C36 121.5(9) . .
C38 C37 H37 119.3 . .
C36 C37 H37 119.3 . .
C37 C38 C39 115.9(10) . .
C37 C38 H38 122.0 . .
C39 C38 H38 122.0 . .
N5 C39 C38 126.5(9) . .
N5 C39 H39 116.7 . .
C38 C39 H39 116.7 . .
N4 C40 C33 122.9(8) . .
N4 C40 C41 115.3(7) . .
C33 C40 C41 121.7(8) . .
N5 C41 C36 123.1(8) . .
N5 C41 C40 118.6(7) . .
C36 C41 C40 118.2(7) . .
C47 C42 C43 117.4(7) . .
C47 C42 C48 121.4(7) . .
C43 C42 C48 121.1(7) . .
C42 C43 C44 121.2(9) . .
C42 C43 H43 119.4 . .
C44 C43 H43 119.4 . .
C45 C44 C43 117.6(11) . .
C45 C44 H44 121.2 . .
C43 C44 H44 121.2 . .
C46 C45 C44 125.6(10) . .
C46 C45 H45 117.2 . .
C44 C45 H45 117.2 . .
C45 C46 C47 114.9(10) . .
C45 C46 H46 122.6 . .
C47 C46 H46 122.6 . .
C42 C47 C46 123.3(9) . .
C42 C47 H47 118.4 . .
C46 C47 H47 118.4 . .
N6 C48 O10 123.5(6) . .
N6 C48 C42 119.1(6) . .
O10 C48 C42 117.4(6) . .
C50 C49 C54 120.0 . .
C50 C49 C55 118.1(6) . .
C54 C49 C55 121.9(6) . .
C51 C50 C49 120.0 . .
C51 C50 H50 120.0 . .
C49 C50 H50 120.0 . .
C50 C51 C52 120.0 . .
C50 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C53 C52 C51 120.0 . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C54 C53 C52 120.0 . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C53 C54 C49 120.0 . .
C53 C54 H54 120.0 . .
C49 C54 H54 120.0 . .
O13 C55 O12 124.8(7) . .
O13 C55 C49 120.0(7) . .
O12 C55 C49 115.1(7) . .
C57 C56 C61 120.0 . .
C57 C56 C62 120.1(5) . .
C61 C56 C62 119.9(5) . .
C56 C57 C58 120.0 . .
C56 C57 H57 120.0 . .
C58 C57 H57 120.0 . .
C59 C58 C57 120.0 . .
C59 C58 H58 120.0 . .
C57 C58 H58 120.0 . .
C58 C59 C60 120.0 . .
C58 C59 H59 120.0 . .
C60 C59 H59 120.0 . .
C61 C60 C59 120.0 . .
C61 C60 H60 120.0 . .
C59 C60 H60 120.0 . .
C60 C61 C56 120.0 . .
C60 C61 H61 120.0 . .
C56 C61 H61 120.0 . .
N7 C62 O14 127.4(6) . .
N7 C62 C56 116.5(6) . .
O14 C62 C56 116.2(6) . .
C64 C63 C68 118.5(8) . .
C64 C63 C69 125.5(8) . .
C68 C63 C69 115.9(8) . .
C63 C64 C65 122.6(10) . .
C63 C64 H64 118.7 . .
C65 C64 H64 118.7 . .
C66 C65 C64 120.3(11) . .
C66 C65 H65 119.8 . .
C64 C65 H65 119.8 . .
C65 C66 C67 120.2(11) . .
C65 C66 H66 119.9 . .
C67 C66 H66 119.9 . .
C68 C67 C66 117.8(11) . .
C68 C67 H67 121.1 . .
C66 C67 H67 121.1 . .
C67 C68 C63 120.3(11) . .
C67 C68 H68 119.8 . .
C63 C68 H68 119.8 . .
O16 C69 N8 125.0(6) . .
O16 C69 C63 117.7(6) . .
N8 C69 C63 117.3(6) . .
O18 C70 H70A 109.5 . .
O18 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
O18 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 1.943(5) .
Co1 O7 1.978(4) .
Co1 N2 1.979(5) .
Co1 N1 1.999(5) .
N1 C15 1.307(8) .
N1 O4 1.440(6) .
O1 C7 1.205(10) .
Co2 O9 2.044(4) .
Co2 O7 2.066(4) .
Co2 O17 2.093(4) 2_577
Co2 O11 2.128(4) .
Co2 O4 2.148(4) .
Co2 O19 2.1729(8) .
N2 C22 1.278(8) .
N2 O6 1.448(5) .
O2 C7 1.270(11) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 C7 1.460(7) .
C2 C3 1.3900 .
C2 H2 0.9300 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 H6 0.9300 .
Co3 O6 2.044(4) 2_577
Co3 O13 2.050(4) .
Co3 O15 2.081(4) .
Co3 O11 2.081(4) .
Co3 O4 2.127(4) 2_577
Co3 O19 2.2776(8) .
N3 C29 1.300(9) .
N3 O9 1.409(7) .
O3 C15 1.272(7) .
O3 Co6 2.021(4) 2_577
Co4 O20 2.090(5) .
Co4 O10 2.100(5) .
Co4 O8 2.104(5) .
Co4 O9 2.131(4) .
Co4 N5 2.131(6) .
Co4 N4 2.137(6) .
Co4 H20A 1.7455 .
O4 Co6 2.012(4) 2_577
O4 Co3 2.127(4) 2_577
N4 C30 1.305(9) .
N4 C40 1.359(9) .
Co5 O20 1.975(5) .
Co5 O12 2.021(5) .
Co5 N7 2.092(6) .
Co5 O11 2.092(4) .
Co5 O10 2.216(5) .
O5 C22 1.289(8) .
O5 Co8 1.991(4) .
N5 C39 1.307(10) .
N5 C41 1.345(9) .
Co6 O14 1.935(4) .
Co6 N8 2.008(5) .
Co6 O4 2.012(4) 2_577
Co6 O3 2.021(4) 2_577
Co6 O15 2.208(4) .
O6 Co3 2.044(4) 2_577
O6 Co8 2.092(4) .
O6 Co7 2.098(4) .
N6 C48 1.300(8) .
N6 O11 1.429(6) .
N6 Co8 2.015(5) 2_577
Co7 O7 2.024(4) .
Co7 O15 2.034(4) .
Co7 O17 2.105(4) .
Co7 O18 2.126(4) .
Co7 O19 2.1681(7) .
O7 H7A 0.8500 .
N7 C62 1.265(8) .
N7 O15 1.460(6) .
Co8 O16 1.983(5) .
Co8 N6 2.015(5) 2_577
Co8 O17 2.072(4) .
N8 C69 1.298(8) .
N8 O17 1.441(6) .
O8 C29 1.272(8) .
C9 C14 1.344(10) .
C9 C10 1.354(9) .
C9 C15 1.499(9) .
C71 O20 1.431(8) .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
O10 C48 1.311(7) .
C10 C11 1.410(10) .
C10 H10 0.9300 .
C11 C12 1.322(12) .
C11 H11 0.9300 .
O12 C55 1.273(9) .
C12 C13 1.368(12) .
C12 H12 0.9300 .
O13 C55 1.250(8) .
C13 C14 1.411(11) .
C13 H13 0.9300 .
O14 C62 1.312(8) .
C14 H14 0.9300 .
O16 C69 1.298(8) .
C16 C17 1.346(10) .
C16 C21 1.370(10) .
C16 C22 1.513(9) .
C17 C18 1.353(11) .
C17 H17 0.9300 .
O17 Co2 2.093(4) 2_577
O18 C70 1.387(9) .
O18 H18A 0.8499 .
C18 C19 1.406(13) .
C18 H18 0.9300 .
C19 C20 1.307(12) .
C19 H19 0.9300 .
O20 H20A 0.8499 .
C20 C21 1.384(10) .
C20 H20 0.9300 .
O19 Co7 2.1681(7) 2_577
O19 Co2 2.1729(8) 2_577
O19 Co3 2.2776(8) 2_577
C21 H21 0.9300 .
C23 C24 1.380(12) .
C23 C28 1.387(11) .
C23 C29 1.490(10) .
C24 C25 1.419(13) .
C24 H24 0.9300 .
C25 C26 1.270(13) .
C25 H25 0.9300 .
C26 C27 1.390(14) .
C26 H26 0.9300 .
C27 C28 1.382(13) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C30 C31 1.379(10) .
C30 H30 0.9300 .
C31 C32 1.407(12) .
C31 H31 0.9300 .
C32 C33 1.327(12) .
C32 H32 0.9300 .
C33 C40 1.376(10) .
C33 C34 1.401(11) .
C34 C35 1.339(12) .
C34 H34 0.9300 .
C35 C36 1.482(12) .
C35 H35 0.9300 .
C36 C37 1.396(12) .
C36 C41 1.437(10) .
C37 C38 1.379(12) .
C37 H37 0.9300 .
C38 C39 1.399(11) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 C41 1.452(11) .
C42 C47 1.347(10) .
C42 C43 1.384(11) .
C42 C48 1.479(9) .
C43 C44 1.402(11) .
C43 H43 0.9300 .
C44 C45 1.344(14) .
C44 H44 0.9300 .
C45 C46 1.335(14) .
C45 H45 0.9300 .
C46 C47 1.439(11) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C49 C50 1.3900 .
C49 C54 1.3900 .
C49 C55 1.522(9) .
C50 C51 1.3900 .
C50 H50 0.9300 .
C51 C52 1.3900 .
C51 H51 0.9300 .
C52 C53 1.3900 .
C52 H52 0.9300 .
C53 C54 1.3900 .
C53 H53 0.9300 .
C54 H54 0.9300 .
C56 C57 1.3900 .
C56 C61 1.3900 .
C56 C62 1.509(8) .
C57 C58 1.3900 .
C57 H57 0.9300 .
C58 C59 1.3900 .
C58 H58 0.9300 .
C59 C60 1.3900 .
C59 H59 0.9300 .
C60 C61 1.3900 .
C60 H60 0.9300 .
C61 H61 0.9300 .
C63 C64 1.320(11) .
C63 C68 1.440(13) .
C63 C69 1.502(10) .
C64 C65 1.393(11) .
C64 H64 0.9300 .
C65 C66 1.347(14) .
C65 H65 0.9300 .
C66 C67 1.430(16) .
C66 H66 0.9300 .
C67 C68 1.390(13) .
C67 H67 0.9300 .
C68 H68 0.9300 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
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 0.000 0.500 23.8 3.2
2 -0.026 0.392 0.655 120.7 20.0
3 0.025 0.608 0.345 120.4 20.8
4 0.206 0.380 0.570 7.4 0.1
5 0.292 0.786 0.667 7.1 0.2
6 0.708 0.214 0.333 7.2 0.1
7 0.794 0.620 0.430 7.6 0.2
