#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/14/7031483.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_7031483
loop_
_publ_author_name
'Qin, Ling'
'Wang, Zhong-Jie'
'Wang, Ting'
'Zheng, He-Gen'
'Chen, Jin-Xi'
_publ_section_title
;
 Coligand-directed synthesis of five Co(ii)/Ni(ii) coordination polymers
 with a neutral tetradentate ligand: syntheses, crystal structures, and
 properties.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12528
_journal_page_last               12535
_journal_paper_doi               10.1039/c4dt01535e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C74 H48 Co3 N4 O20 S3'
_chemical_formula_sum            'C74 H48 Co3 N4 O20 S3'
_chemical_formula_weight         1586.13
_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                90.391(2)
_cell_angle_beta                 94.357(3)
_cell_angle_gamma                118.233(2)
_cell_formula_units_Z            2
_cell_length_a                   14.2269(18)
_cell_length_b                   14.7692(11)
_cell_length_c                   21.6912(19)
_cell_measurement_temperature    291(2)
_cell_volume                     3999.2(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Apex Smart CCD'
_diffrn_measurement_method       'phi and omega 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  0.0112
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28024
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.8503
_exptl_absorpt_correction_T_min  0.8150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1618
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         14993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                9506
_reflns_number_total             14993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01535e2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031479--7031483.cif.

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_Hall     ' -P1'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7031483
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
C1 C 0.9327(3) 0.0920(3) -0.00476(17) 0.0444(9) Uani 1 1 d .
H1 H 0.9562 0.0467 0.0104 0.053 Uiso 1 1 calc R
C2 C 0.8738(3) 0.0709(3) -0.06207(18) 0.0469(9) Uani 1 1 d .
H2 H 0.8560 0.0099 -0.0842 0.056 Uiso 1 1 calc R
C3 C 0.8404(3) 0.1402(3) -0.08750(18) 0.0439(9) Uani 1 1 d .
C4 C 0.8667(3) 0.2288(3) -0.05163(18) 0.0515(10) Uani 1 1 d .
H4 H 0.8457 0.2760 -0.0665 0.062 Uiso 1 1 calc R
C5 C 0.9237(4) 0.2480(3) 0.0060(2) 0.0566(12) Uani 1 1 d .
H5 H 0.9403 0.3078 0.0291 0.068 Uiso 1 1 calc R
C6 C 0.7795(3) 0.1186(3) -0.15012(17) 0.0473(10) Uani 1 1 d .
C7 C 0.7187(3) 0.0190(3) -0.17358(16) 0.0402(8) Uani 1 1 d .
H7 H 0.7188 -0.0346 -0.1513 0.048 Uiso 1 1 calc R
C8 C 0.6571(3) -0.0031(3) -0.22993(18) 0.0456(9) Uani 1 1 d .
C9 C 0.6599(3) 0.0758(3) -0.26463(19) 0.0459(9) Uani 1 1 d .
H9 H 0.6214 0.0611 -0.3033 0.055 Uiso 1 1 calc R
C10 C 0.7204(3) 0.1779(3) -0.24196(17) 0.0416(9) Uani 1 1 d .
C11 C 0.7806(3) 0.1983(3) -0.18423(18) 0.0456(9) Uani 1 1 d .
H11 H 0.8216 0.2659 -0.1687 0.055 Uiso 1 1 calc R
C12 C 0.8059(3) 0.4414(3) -0.30579(18) 0.0511(10) Uani 1 1 d .
H12 H 0.8640 0.5073 -0.3004 0.061 Uiso 1 1 calc R
C13 C 0.8064(3) 0.3631(3) -0.27148(18) 0.0463(9) Uani 1 1 d .
H13 H 0.8651 0.3770 -0.2436 0.056 Uiso 1 1 calc R
C14 C 0.7196(3) 0.2625(3) -0.27792(18) 0.0448(9) Uani 1 1 d .
C15 C 0.6337(3) 0.2459(3) -0.32071(18) 0.0500(10) Uani 1 1 d .
H15 H 0.5751 0.1805 -0.3263 0.060 Uiso 1 1 calc R
C16 C 0.6343(3) 0.3254(3) -0.3552(2) 0.0527(11) Uani 1 1 d .
H16 H 0.5763 0.3128 -0.3834 0.063 Uiso 1 1 calc R
C17 C 0.50353(13) -0.15321(17) -0.27251(11) 0.0466(9) Uani 1 1 d G
C18 C 0.42175(18) -0.15547(17) -0.24024(9) 0.0447(9) Uani 1 1 d G
H18 H 0.4381 -0.1117 -0.2055 0.054 Uiso 1 1 calc R
C19 C 0.31553(15) -0.22311(19) -0.25995(10) 0.0434(9) Uani 1 1 d G
C20 C 0.29109(13) -0.28849(17) -0.31192(11) 0.0434(9) Uani 1 1 d G
H20 H 0.2200 -0.3337 -0.3251 0.052 Uiso 1 1 calc R
C21 C 0.37287(17) -0.28623(18) -0.34419(9) 0.0441(9) Uani 1 1 d G
C22 C 0.47909(15) -0.21860(19) -0.32448(10) 0.0449(9) Uani 1 1 d G
H22 H 0.5338 -0.2171 -0.3461 0.054 Uiso 1 1 calc R
C23 C 0.0514(3) -0.3153(3) -0.19054(18) 0.0500(10) Uani 1 1 d .
H23 H -0.0120 -0.3763 -0.1883 0.060 Uiso 1 1 calc R
C24 C 0.1324(3) -0.3156(3) -0.22217(18) 0.0444(9) Uani 1 1 d .
H24 H 0.1229 -0.3763 -0.2413 0.053 Uiso 1 1 calc R
C25 C 0.2283(3) -0.2247(3) -0.22530(17) 0.0416(9) Uani 1 1 d .
C26 C 0.2390(3) -0.1374(3) -0.19642(17) 0.0459(9) Uani 1 1 d .
H26 H 0.3030 -0.0766 -0.1970 0.055 Uiso 1 1 calc R
C27 C 0.1561(3) -0.1375(3) -0.16617(18) 0.0448(9) Uani 1 1 d .
H27 H 0.1643 -0.0764 -0.1484 0.054 Uiso 1 1 calc R
C28 C 0.4087(3) -0.4177(3) -0.4854(2) 0.0549(11) Uani 1 1 d .
H28 H 0.4643 -0.4194 -0.5044 0.066 Uiso 1 1 calc R
C29 C 0.4305(4) -0.3625(3) -0.4357(2) 0.0619(12) Uani 1 1 d .
H29 H 0.5016 -0.3261 -0.4195 0.074 Uiso 1 1 calc R
C30 C 0.3468(3) -0.3537(3) -0.40219(18) 0.0434(9) Uani 1 1 d .
C31 C 0.2419(3) -0.4154(3) -0.4306(2) 0.0548(11) Uani 1 1 d .
H31 H 0.1846 -0.4156 -0.4125 0.066 Uiso 1 1 calc R
C32 C 0.2212(3) -0.4754(3) -0.4843(2) 0.0558(11) Uani 1 1 d .
H32 H 0.1513 -0.5158 -0.5016 0.067 Uiso 1 1 calc R
C33 C 1.0538(3) 0.0671(3) 0.19653(18) 0.0410(9) Uani 1 1 d .
C34 C 1.0156(3) -0.0443(3) 0.21216(17) 0.0402(8) Uani 1 1 d .
C35 C 1.0435(3) -0.0679(3) 0.2705(2) 0.0509(10) Uani 1 1 d .
H35 H 1.0867 -0.0152 0.2997 0.061 Uiso 1 1 calc R
C36 C 1.0072(3) -0.1690(3) 0.2850(2) 0.0517(10) Uani 1 1 d .
H36 H 1.0262 -0.1840 0.3241 0.062 Uiso 1 1 calc R
C37 C 0.9428(3) -0.2486(3) 0.2422(2) 0.0505(10) Uani 1 1 d .
C38 C 0.9160(3) -0.2244(3) 0.1834(2) 0.0540(11) Uani 1 1 d .
H38 H 0.8743 -0.2769 0.1539 0.065 Uiso 1 1 calc R
C39 C 0.9511(3) -0.1230(3) 0.1690(2) 0.0523(10) Uani 1 1 d .
H39 H 0.9312 -0.1076 0.1303 0.063 Uiso 1 1 calc R
C40 C 0.7616(3) -0.4148(3) 0.2789(2) 0.0508(10) Uani 1 1 d .
C41 C 0.7497(3) -0.3701(3) 0.3323(2) 0.0588(11) Uani 1 1 d .
H41 H 0.8095 -0.3194 0.3555 0.071 Uiso 1 1 calc R
C42 C 0.6461(3) -0.4023(3) 0.3510(2) 0.0512(10) Uani 1 1 d .
H42 H 0.6369 -0.3706 0.3855 0.061 Uiso 1 1 calc R
C43 C 0.5586(3) -0.4814(3) 0.31774(17) 0.0415(9) Uani 1 1 d .
C44 C 0.5717(3) -0.5266(3) 0.26469(19) 0.0482(10) Uani 1 1 d .
H44 H 0.5125 -0.5792 0.2422 0.058 Uiso 1 1 calc R
C45 C 0.6752(3) -0.4922(3) 0.2453(2) 0.0538(10) Uani 1 1 d .
H45 H 0.6846 -0.5219 0.2099 0.065 Uiso 1 1 calc R
C46 C 0.4493(3) -0.5164(3) 0.33953(17) 0.0422(9) Uani 1 1 d .
C47 C 0.9322(3) -0.3094(3) 0.64195(18) 0.0426(9) Uani 1 1 d .
C48 C 1.0431(3) -0.2414(3) 0.62717(17) 0.0396(8) Uani 1 1 d .
C49 C 1.0811(3) -0.2684(3) 0.57607(19) 0.0487(10) Uani 1 1 d .
H49 H 1.0370 -0.3290 0.5527 0.058 Uiso 1 1 calc R
C50 C 1.1847(3) -0.2046(3) 0.5601(2) 0.0503(10) Uani 1 1 d .
H50 H 1.2105 -0.2223 0.5265 0.060 Uiso 1 1 calc R
C51 C 1.2485(3) -0.1142(3) 0.5954(2) 0.0546(11) Uani 1 1 d .
C52 C 1.2123(3) -0.0883(3) 0.64694(19) 0.0569(12) Uani 1 1 d .
H52 H 1.2565 -0.0284 0.6709 0.068 Uiso 1 1 calc R
C53 C 1.1102(3) -0.1525(3) 0.66204(19) 0.0514(10) Uani 1 1 d .
H53 H 1.0858 -0.1355 0.6966 0.062 Uiso 1 1 calc R
C54 C 1.3540(3) 0.0494(3) 0.52124(19) 0.0515(10) Uani 1 1 d .
C55 C 1.3264(4) 0.0235(3) 0.4594(2) 0.0545(11) Uani 1 1 d .
H55 H 1.3258 -0.0351 0.4428 0.065 Uiso 1 1 calc R
C56 C 1.2998(3) 0.0832(3) 0.42165(19) 0.0455(9) Uani 1 1 d .
H56 H 1.2811 0.0651 0.3796 0.055 Uiso 1 1 calc R
C57 C 1.3004(3) 0.1710(3) 0.44580(17) 0.0400(8) Uani 1 1 d .
C58 C 1.3293(3) 0.1984(3) 0.50947(19) 0.0548(11) Uani 1 1 d .
H58 H 1.3305 0.2572 0.5261 0.066 Uiso 1 1 calc R
C59 C 1.3558(3) 0.1362(3) 0.54713(19) 0.0532(11) Uani 1 1 d .
H59 H 1.3746 0.1529 0.5893 0.064 Uiso 1 1 calc R
C60 C 1.2762(3) 0.2412(3) 0.40548(17) 0.0424(9) Uani 1 1 d .
C61 C 1.1998(3) 0.4095(3) 0.14775(16) 0.0419(9) Uani 1 1 d .
C62 C 1.2892(3) 0.5201(3) 0.15386(17) 0.0471(10) Uani 1 1 d .
C63 C 1.2792(3) 0.5936(3) 0.1195(2) 0.0521(10) Uani 1 1 d .
H63 H 1.2182 0.5755 0.0926 0.062 Uiso 1 1 calc R
C64 C 1.3606(3) 0.6953(3) 0.1250(2) 0.0514(10) Uani 1 1 d .
H64 H 1.3541 0.7457 0.1025 0.062 Uiso 1 1 calc R
C65 C 1.4529(3) 0.7206(3) 0.16527(19) 0.0559(11) Uani 1 1 d .
C66 C 1.4606(3) 0.6457(3) 0.19953(19) 0.0549(11) Uani 1 1 d .
H66 H 1.5204 0.6636 0.2273 0.066 Uiso 1 1 calc R
C67 C 1.3813(4) 0.5450(3) 0.19321(19) 0.0630(13) Uani 1 1 d .
H67 H 1.3889 0.4943 0.2148 0.076 Uiso 1 1 calc R
C68 C 1.6269(3) 0.8424(3) 0.1038(2) 0.0542(11) Uani 1 1 d .
C69 C 1.6057(4) 0.8784(3) 0.0484(2) 0.0554(11) Uani 1 1 d .
H69 H 1.5631 0.9106 0.0465 0.067 Uiso 1 1 calc R
C70 C 1.6491(4) 0.8656(3) -0.0044(2) 0.0585(11) Uani 1 1 d .
H70 H 1.6355 0.8898 -0.0417 0.070 Uiso 1 1 calc R
C71 C 1.7118(3) 0.8176(3) -0.00197(17) 0.0449(9) Uani 1 1 d .
C72 C 1.7348(4) 0.7843(3) 0.05340(18) 0.0528(10) Uani 1 1 d .
H72 H 1.7794 0.7543 0.0553 0.063 Uiso 1 1 calc R
C73 C 1.6915(4) 0.7954(3) 0.10663(18) 0.0548(11) Uani 1 1 d .
H73 H 1.7058 0.7715 0.1438 0.066 Uiso 1 1 calc R
C74 C 1.7569(3) 0.8022(3) -0.05971(18) 0.0448(9) Uani 1 1 d .
Co1 Co 1.06255(4) 0.22425(4) 0.11240(2) 0.04669(15) Uani 1 1 d .
Co2 Co 1.28625(4) 0.45382(3) 0.39971(2) 0.03056(12) Uani 1 1 d .
Co3 Co 1.22151(4) 0.28000(3) 0.27108(2) 0.03342(13) Uani 1 1 d .
N1 N 0.9561(2) 0.1802(2) 0.02961(14) 0.0415(7) Uani 1 1 d .
N2 N 0.7210(2) 0.4232(2) -0.34756(13) 0.0410(7) Uani 1 1 d .
N3 N 0.0629(3) -0.2266(2) -0.16244(14) 0.0481(8) Uani 1 1 d .
N4 N 0.3065(3) -0.4743(2) -0.51173(14) 0.0419(7) Uani 1 1 d .
O1 O 0.6137(2) -0.10210(19) -0.25506(12) 0.0471(7) Uani 1 1 d .
O2 O 1.0281(2) 0.08350(19) 0.14277(11) 0.0429(6) Uani 1 1 d .
O3 O 1.1016(2) 0.13286(19) 0.23867(12) 0.0490(7) Uani 1 1 d .
O4 O 0.8854(2) -0.4367(2) 0.20684(14) 0.0571(7) Uani 1 1 d .
O5 O 0.9545(2) -0.3815(2) 0.31543(15) 0.0620(8) Uani 1 1 d .
O6 O 0.36534(19) -0.57651(16) 0.30793(10) 0.0341(5) Uani 1 1 d .
O7 O 0.4486(2) -0.4800(2) 0.39190(12) 0.0461(6) Uani 1 1 d .
O8 O 1.1318(2) 0.38367(18) 0.10043(12) 0.0426(6) Uani 1 1 d .
O9 O 1.19646(19) 0.34344(17) 0.18369(10) 0.0363(5) Uani 1 1 d .
O10 O 1.5166(2) 0.9174(2) 0.15612(14) 0.0646(9) Uani 1 1 d .
O11 O 1.6283(2) 0.8594(2) 0.22448(14) 0.0720(10) Uani 1 1 d .
O12 O 1.7126(2) 0.8118(2) -0.10943(12) 0.0481(6) Uani 1 1 d .
O13 O 1.8277(2) 0.7746(2) -0.05361(12) 0.0493(7) Uani 1 1 d .
O14 O 1.2527(2) 0.21448(18) 0.34912(12) 0.0464(7) Uani 1 1 d .
O15 O 1.2864(2) 0.32289(19) 0.43019(12) 0.0459(6) Uani 1 1 d .
O16 O 1.4075(2) -0.0978(2) 0.53409(14) 0.0583(8) Uani 1 1 d .
O17 O 1.4442(2) 0.0258(2) 0.62564(14) 0.0632(9) Uani 1 1 d .
O18 O 0.8744(2) -0.3830(2) 0.60224(13) 0.0500(7) Uani 1 1 d .
O19 O 0.90033(19) -0.29268(16) 0.69094(11) 0.0352(5) Uani 1 1 d .
O1W O 1.3297(2) 0.2566(2) 0.22449(12) 0.0473(6) Uani 1 1 d .
H1X H 1.3270 0.1929 0.2361 0.057 Uiso 1 1 d R
H1Y H 1.3119 0.2538 0.1807 0.057 Uiso 1 1 d R
S1 S 0.89369(9) -0.37699(8) 0.25979(5) 0.0537(3) Uani 1 1 d .
S2 S 1.37839(9) -0.03484(8) 0.57102(5) 0.0561(3) Uani 1 1 d .
S3 S 1.56020(9) 0.84534(8) 0.16842(5) 0.0607(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N1 C1 C2 119.9(4) . .
N1 C1 H1 120.1 . .
C2 C1 H1 120.1 . .
C1 C2 C3 121.5(3) . .
C1 C2 H2 119.3 . .
C3 C2 H2 119.3 . .
C4 C3 C2 116.8(3) . .
C4 C3 C6 121.9(4) . .
C2 C3 C6 121.3(3) . .
C5 C4 C3 121.2(4) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
N1 C5 C4 121.1(4) . .
N1 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C7 C6 C11 119.1(3) . .
C7 C6 C3 120.2(4) . .
C11 C6 C3 120.7(3) . .
C6 C7 C8 121.1(4) . .
C6 C7 H7 119.4 . .
C8 C7 H7 119.4 . .
C9 C8 O1 121.3(3) . .
C9 C8 C7 120.0(3) . .
O1 C8 C7 117.2(3) . .
C8 C9 C10 120.2(4) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C9 C10 C11 118.7(4) . .
C9 C10 C14 120.3(3) . .
C11 C10 C14 120.9(3) . .
C6 C11 C10 120.8(3) . .
C6 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
N2 C12 C13 120.8(3) . .
N2 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C12 C13 C14 121.3(3) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C15 C14 C13 116.9(4) . .
C15 C14 C10 121.6(3) . .
C13 C14 C10 121.5(3) . .
C16 C15 C14 121.3(3) . .
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
N2 C16 C15 120.1(3) . .
N2 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C18 C17 C22 120.0 . .
C18 C17 O1 127.99(18) . .
C22 C17 O1 111.37(18) . .
C17 C18 C19 120.0 . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C20 C19 C18 120.0 . .
C20 C19 C25 120.30(19) . .
C18 C19 C25 119.70(19) . .
C19 C20 C21 120.0 . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C22 C21 C20 120.0 . .
C22 C21 C30 119.7(2) . .
C20 C21 C30 120.2(2) . .
C21 C22 C17 120.0 . .
C21 C22 H22 120.0 . .
C17 C22 H22 120.0 . .
N3 C23 C24 121.3(4) . .
N3 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
C23 C24 C25 119.9(3) . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C26 C25 C24 118.1(4) . .
C26 C25 C19 121.2(3) . .
C24 C25 C19 120.8(3) . .
C25 C26 C27 121.5(4) . .
C25 C26 H26 119.3 . .
C27 C26 H26 119.3 . .
N3 C27 C26 120.4(3) . .
N3 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C29 C28 N4 122.2(4) . .
C29 C28 H28 118.9 . .
N4 C28 H28 118.9 . .
C28 C29 C30 122.9(4) . .
C28 C29 H29 118.5 . .
C30 C29 H29 118.5 . .
C31 C30 C29 112.8(3) . .
C31 C30 C21 124.3(3) . .
C29 C30 C21 122.9(3) . .
C32 C31 C30 122.6(4) . .
C32 C31 H31 118.7 . .
C30 C31 H31 118.7 . .
C31 C32 N4 118.8(4) . .
C31 C32 H32 120.6 . .
N4 C32 H32 120.6 . .
O3 C33 O2 125.6(3) . .
O3 C33 C34 117.1(3) . .
O2 C33 C34 117.1(3) . .
C39 C34 C35 119.7(4) . .
C39 C34 C33 120.2(3) . .
C35 C34 C33 120.1(3) . .
C36 C35 C34 120.1(4) . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C37 121.0(4) . .
C35 C36 H36 119.5 . .
C37 C36 H36 119.5 . .
C36 C37 C38 118.7(4) . .
C36 C37 S1 121.9(3) . .
C38 C37 S1 119.4(3) . .
C39 C38 C37 120.5(4) . .
C39 C38 H38 119.7 . .
C37 C38 H38 119.7 . .
C34 C39 C38 120.1(4) . .
C34 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C45 C40 C41 121.3(4) . .
C45 C40 S1 120.7(3) . .
C41 C40 S1 117.7(3) . .
C40 C41 C42 119.5(4) . .
C40 C41 H41 120.3 . .
C42 C41 H41 120.3 . .
C43 C42 C41 119.5(4) . .
C43 C42 H42 120.2 . .
C41 C42 H42 120.2 . .
C42 C43 C44 120.4(4) . .
C42 C43 C46 118.6(3) . .
C44 C43 C46 121.0(3) . .
C43 C44 C45 119.8(4) . .
C43 C44 H44 120.1 . .
C45 C44 H44 120.1 . .
C40 C45 C44 119.5(4) . .
C40 C45 H45 120.3 . .
C44 C45 H45 120.3 . .
O6 C46 O7 122.1(4) . .
O6 C46 C43 122.6(3) . .
O7 C46 C43 115.2(3) . .
O19 C47 O18 124.3(3) . .
O19 C47 C48 119.9(3) . .
O18 C47 C48 115.9(3) . .
C53 C48 C49 119.1(4) . .
C53 C48 C47 122.0(4) . .
C49 C48 C47 118.9(3) . .
C50 C49 C48 120.2(4) . .
C50 C49 H49 119.9 . .
C48 C49 H49 119.9 . .
C51 C50 C49 118.7(4) . .
C51 C50 H50 120.7 . .
C49 C50 H50 120.7 . .
C52 C51 C50 121.3(4) . .
C52 C51 S2 122.4(3) . .
C50 C51 S2 116.2(3) . .
C53 C52 C51 119.0(4) . .
C53 C52 H52 120.5 . .
C51 C52 H52 120.5 . .
C52 C53 C48 121.6(4) . .
C52 C53 H53 119.2 . .
C48 C53 H53 119.2 . .
C55 C54 C59 121.1(4) . .
C55 C54 S2 119.9(3) . .
C59 C54 S2 118.9(3) . .
C56 C55 C54 120.4(4) . .
C56 C55 H55 119.8 . .
C54 C55 H55 119.8 . .
C55 C56 C57 120.3(4) . .
C55 C56 H56 119.8 . .
C57 C56 H56 119.8 . .
C56 C57 C58 119.6(3) . .
C56 C57 C60 122.0(3) . .
C58 C57 C60 118.4(3) . .
C59 C58 C57 119.1(4) . .
C59 C58 H58 120.4 . .
C57 C58 H58 120.4 . .
C54 C59 C58 119.4(4) . .
C54 C59 H59 120.3 . .
C58 C59 H59 120.3 . .
O14 C60 O15 126.0(3) . .
O14 C60 C57 116.0(3) . .
O15 C60 C57 117.9(3) . .
O9 C61 O8 119.9(3) . .
O9 C61 C62 122.4(3) . .
O8 C61 C62 117.3(3) . .
C63 C62 C67 121.1(4) . .
C63 C62 C61 119.5(3) . .
C67 C62 C61 119.4(4) . .
C62 C63 C64 119.9(4) . .
C62 C63 H63 120.1 . .
C64 C63 H63 120.1 . .
C63 C64 C65 119.0(4) . .
C63 C64 H64 120.5 . .
C65 C64 H64 120.5 . .
C66 C65 C64 120.0(4) . .
C66 C65 S3 120.2(3) . .
C64 C65 S3 119.7(4) . .
C67 C66 C65 121.0(4) . .
C67 C66 H66 119.5 . .
C65 C66 H66 119.5 . .
C66 C67 C62 119.0(4) . .
C66 C67 H67 120.5 . .
C62 C67 H67 120.5 . .
C69 C68 C73 120.4(4) . .
C69 C68 S3 119.1(3) . .
C73 C68 S3 120.3(4) . .
C68 C69 C70 119.0(4) . .
C68 C69 H69 120.5 . .
C70 C69 H69 120.5 . .
C71 C70 C69 120.7(4) . .
C71 C70 H70 119.6 . .
C69 C70 H70 119.6 . .
C72 C71 C70 119.9(4) . .
C72 C71 C74 119.6(4) . .
C70 C71 C74 120.4(4) . .
C71 C72 C73 120.3(4) . .
C71 C72 H72 119.9 . .
C73 C72 H72 119.9 . .
C68 C73 C72 119.6(4) . .
C68 C73 H73 120.2 . .
C72 C73 H73 120.2 . .
O12 C74 O13 126.8(4) . .
O12 C74 C71 114.9(4) . .
O13 C74 C71 118.1(3) . .
O2 Co1 O13 93.33(11) . 2_865
O2 Co1 O8 164.42(10) . .
O13 Co1 O8 85.95(11) 2_865 .
O2 Co1 N1 99.84(11) . .
O13 Co1 N1 83.98(11) 2_865 .
O8 Co1 N1 95.56(10) . .
O2 Co1 N3 91.11(12) . 2_655
O13 Co1 N3 172.11(12) 2_865 2_655
O8 Co1 N3 91.52(11) . 2_655
N1 Co1 N3 88.84(12) . 2_655
O2 Co1 O9 106.16(9) . .
O13 Co1 O9 93.14(9) 2_865 .
O8 Co1 O9 58.41(9) . .
N1 Co1 O9 153.97(10) . .
N3 Co1 O9 91.88(10) 2_655 .
O18 Co2 O15 89.74(11) 2_756 .
O18 Co2 O7 173.71(10) 2_756 1_665
O15 Co2 O7 90.09(11) . 1_665
O18 Co2 N4 92.83(12) 2_756 1_666
O15 Co2 N4 96.82(11) . 1_666
O7 Co2 N4 93.43(11) 1_665 1_666
O18 Co2 N2 88.81(12) 2_756 2_765
O15 Co2 N2 167.65(10) . 2_765
O7 Co2 N2 90.01(11) 1_665 2_765
N4 Co2 N2 95.50(11) 1_666 2_765
O19 Co3 O1W 173.03(9) 2_756 .
O19 Co3 O14 92.56(10) 2_756 .
O1W Co3 O14 91.10(11) . .
O19 Co3 O3 85.13(10) 2_756 .
O1W Co3 O3 89.03(11) . .
O14 Co3 O3 88.76(10) . .
O19 Co3 O9 92.52(9) 2_756 .
O1W Co3 O9 83.67(10) . .
O14 Co3 O9 174.63(10) . .
O3 Co3 O9 89.93(10) . .
O19 Co3 O6 102.24(9) 2_756 1_665
O1W Co3 O6 83.97(9) . 1_665
O14 Co3 O6 85.11(9) . 1_665
O3 Co3 O6 170.59(10) . 1_665
O9 Co3 O6 95.52(8) . 1_665
C5 N1 C1 119.6(3) . .
C5 N1 Co1 119.1(2) . .
C1 N1 Co1 120.6(2) . .
C12 N2 C16 119.6(3) . .
C12 N2 Co2 121.9(2) . 2_765
C16 N2 Co2 118.3(2) . 2_765
C27 N3 C23 118.8(3) . .
C27 N3 Co1 119.3(2) . 2_655
C23 N3 Co1 121.9(3) . 2_655
C28 N4 C32 120.7(3) . .
C28 N4 Co2 117.2(3) . 1_444
C32 N4 Co2 121.8(2) . 1_444
C8 O1 C17 117.3(3) . .
C33 O2 Co1 124.5(2) . .
C33 O3 Co3 150.9(3) . .
C46 O6 Co3 161.4(2) . 1_445
C46 O7 Co2 100.7(2) . 1_445
C61 O8 Co1 95.5(2) . .
C61 O9 Co3 157.8(2) . .
C61 O9 Co1 85.83(19) . .
Co3 O9 Co1 115.09(10) . .
C74 O13 Co1 132.7(3) . 2_865
C60 O14 Co3 134.6(2) . .
C60 O15 Co2 136.0(2) . .
C47 O18 Co2 120.7(2) . 2_756
C47 O19 Co3 145.0(2) . 2_756
Co3 O1W H1X 109.3 . .
Co3 O1W H1Y 109.6 . .
H1X O1W H1Y 109.5 . .
O4 S1 O5 118.68(19) . .
O4 S1 C37 110.3(2) . .
O5 S1 C37 108.3(2) . .
O4 S1 C40 107.25(19) . .
O5 S1 C40 107.4(2) . .
C37 S1 C40 103.92(19) . .
O16 S2 O17 122.52(19) . .
O16 S2 C51 108.5(2) . .
O17 S2 C51 106.0(2) . .
O16 S2 C54 108.49(19) . .
O17 S2 C54 107.70(19) . .
C51 S2 C54 101.7(2) . .
O11 S3 O10 119.82(19) . .
O11 S3 C65 108.2(2) . .
O10 S3 C65 108.1(2) . .
O11 S3 C68 109.5(2) . .
O10 S3 C68 107.6(2) . .
C65 S3 C68 102.21(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.379(4) .
C1 C2 1.391(5) .
C1 H1 0.9300 .
C2 C3 1.417(5) .
C2 H2 0.9300 .
C3 C4 1.391(5) .
C3 C6 1.500(5) .
C4 C5 1.388(5) .
C4 H4 0.9300 .
C5 N1 1.373(5) .
C5 H5 0.9300 .
C6 C7 1.375(5) .
C6 C11 1.388(5) .
C7 C8 1.389(5) .
C7 H7 0.9300 .
C8 C9 1.378(5) .
C8 O1 1.379(4) .
C9 C10 1.397(5) .
C9 H9 0.9300 .
C10 C11 1.407(5) .
C10 C14 1.482(5) .
C11 H11 0.9300 .
C12 N2 1.370(5) .
C12 C13 1.382(5) .
C12 H12 0.9300 .
C13 C14 1.409(5) .
C13 H13 0.9300 .
C14 C15 1.398(5) .
C15 C16 1.394(5) .
C15 H15 0.9300 .
C16 N2 1.383(5) .
C16 H16 0.9300 .
C17 C18 1.3900 .
C17 C22 1.3900 .
C17 O1 1.398(3) .
C18 C19 1.3900 .
C18 H18 0.9300 .
C19 C20 1.3900 .
C19 C25 1.490(4) .
C20 C21 1.3900 .
C20 H20 0.9300 .
C21 C22 1.3900 .
C21 C30 1.508(4) .
C22 H22 0.9300 .
C23 N3 1.372(5) .
C23 C24 1.388(6) .
C23 H23 0.9300 .
C24 C25 1.396(5) .
C24 H24 0.9300 .
C25 C26 1.367(5) .
C26 C27 1.391(5) .
C26 H26 0.9300 .
C27 N3 1.365(5) .
C27 H27 0.9300 .
C28 C29 1.272(5) .
C28 N4 1.363(5) .
C28 H28 0.9300 .
C29 C30 1.498(6) .
C29 H29 0.9300 .
C30 C31 1.415(5) .
C31 C32 1.384(5) .
C31 H31 0.9300 .
C32 N4 1.384(5) .
C32 H32 0.9300 .
C33 O3 1.229(4) .
C33 O2 1.255(4) .
C33 C34 1.519(5) .
C34 C39 1.383(5) .
C34 C35 1.393(5) .
C35 C36 1.377(5) .
C35 H35 0.9300 .
C36 C37 1.386(6) .
C36 H36 0.9300 .
C37 C38 1.400(6) .
C37 S1 1.739(4) .
C38 C39 1.384(6) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 C45 1.369(6) .
C40 C41 1.390(6) .
C40 S1 1.773(4) .
C41 C42 1.411(6) .
C41 H41 0.9300 .
C42 C43 1.383(5) .
C42 H42 0.9300 .
C43 C44 1.394(5) .
C43 C46 1.504(6) .
C44 C45 1.412(6) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 O6 1.245(4) .
C46 O7 1.256(4) .
C47 O19 1.253(4) .
C47 O18 1.278(4) .
C47 C48 1.478(5) .
C48 C53 1.377(5) .
C48 C49 1.403(5) .
C49 C50 1.396(5) .
C49 H49 0.9300 .
C50 C51 1.388(6) .
C50 H50 0.9300 .
C51 C52 1.388(6) .
C51 S2 1.783(4) .
C52 C53 1.375(6) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 C55 1.369(6) .
C54 C59 1.384(6) .
C54 S2 1.789(4) .
C55 C56 1.368(5) .
C55 H55 0.9300 .
C56 C57 1.390(5) .
C56 H56 0.9300 .
C57 C58 1.410(5) .
C57 C60 1.505(5) .
C58 C59 1.396(6) .
C58 H58 0.9300 .
C59 H59 0.9300 .
C60 O14 1.253(4) .
C60 O15 1.256(4) .
C61 O9 1.238(4) .
C61 O8 1.276(4) .
C61 C62 1.520(5) .
C62 C63 1.378(6) .
C62 C67 1.397(6) .
C63 C64 1.394(5) .
C63 H63 0.9300 .
C64 C65 1.408(6) .
C64 H64 0.9300 .
C65 C66 1.379(6) .
C65 S3 1.747(4) .
C66 C67 1.374(6) .
C66 H66 0.9300 .
C67 H67 0.9300 .
C68 C69 1.386(6) .
C68 C73 1.387(6) .
C68 S3 1.763(4) .
C69 C70 1.395(6) .
C69 H69 0.9300 .
C70 C71 1.376(6) .
C70 H70 0.9300 .
C71 C72 1.375(5) .
C71 C74 1.513(6) .
C72 C73 1.393(6) .
C72 H72 0.9300 .
C73 H73 0.9300 .
C74 O12 1.251(5) .
C74 O13 1.251(5) .
Co1 O2 2.025(3) .
Co1 O13 2.084(3) 2_865
Co1 O8 2.106(2) .
Co1 N1 2.140(3) .
Co1 N3 2.172(3) 2_655
Co1 O9 2.337(2) .
Co2 O18 2.011(3) 2_756
Co2 O15 2.049(2) .
Co2 O7 2.060(3) 1_665
Co2 N4 2.122(3) 1_666
Co2 N2 2.186(3) 2_765
Co3 O19 2.059(3) 2_756
Co3 O1W 2.060(3) .
Co3 O14 2.077(2) .
Co3 O3 2.101(2) .
Co3 O9 2.199(2) .
Co3 O6 2.223(2) 1_665
N2 Co2 2.186(3) 2_765
N3 Co1 2.172(3) 2_655
N4 Co2 2.122(3) 1_444
O4 S1 1.406(3) .
O5 S1 1.451(3) .
O6 Co3 2.223(2) 1_445
O7 Co2 2.060(3) 1_445
O10 S3 1.480(4) .
O11 S3 1.445(3) .
O13 Co1 2.084(3) 2_865
O16 S2 1.443(3) .
O17 S2 1.451(3) .
O18 Co2 2.011(3) 2_756
O19 Co3 2.059(3) 2_756
O1W H1X 0.9600 .
O1W H1Y 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 2.5(6) . .
C1 C2 C3 C4 -1.8(6) . .
C1 C2 C3 C6 178.3(4) . .
C2 C3 C4 C5 0.5(7) . .
C6 C3 C4 C5 -179.5(4) . .
C3 C4 C5 N1 0.0(7) . .
C4 C3 C6 C7 -154.1(4) . .
C2 C3 C6 C7 25.9(6) . .
C4 C3 C6 C11 23.7(6) . .
C2 C3 C6 C11 -156.3(4) . .
C11 C6 C7 C8 -1.3(6) . .
C3 C6 C7 C8 176.5(4) . .
C6 C7 C8 C9 2.9(6) . .
C6 C7 C8 O1 169.1(4) . .
O1 C8 C9 C10 -168.8(4) . .
C7 C8 C9 C10 -3.2(6) . .
C8 C9 C10 C11 2.0(6) . .
C8 C9 C10 C14 -177.2(4) . .
C7 C6 C11 C10 0.2(6) . .
C3 C6 C11 C10 -177.6(4) . .
C9 C10 C11 C6 -0.5(6) . .
C14 C10 C11 C6 178.7(4) . .
N2 C12 C13 C14 -0.5(7) . .
C12 C13 C14 C15 0.4(6) . .
C12 C13 C14 C10 179.0(4) . .
C9 C10 C14 C15 24.6(6) . .
C11 C10 C14 C15 -154.6(4) . .
C9 C10 C14 C13 -154.1(4) . .
C11 C10 C14 C13 26.7(6) . .
C13 C14 C15 C16 -0.2(6) . .
C10 C14 C15 C16 -178.8(4) . .
C14 C15 C16 N2 0.1(7) . .
C22 C17 C18 C19 0.0 . .
O1 C17 C18 C19 -170.0(3) . .
C17 C18 C19 C20 0.0 . .
C17 C18 C19 C25 -179.7(3) . .
C18 C19 C20 C21 0.0 . .
C25 C19 C20 C21 179.7(3) . .
C19 C20 C21 C22 0.0 . .
C19 C20 C21 C30 -177.3(3) . .
C20 C21 C22 C17 0.0 . .
C30 C21 C22 C17 177.3(3) . .
C18 C17 C22 C21 0.0 . .
O1 C17 C22 C21 171.5(2) . .
N3 C23 C24 C25 0.6(6) . .
C23 C24 C25 C26 0.2(6) . .
C23 C24 C25 C19 -178.9(3) . .
C20 C19 C25 C26 -147.5(3) . .
C18 C19 C25 C26 32.2(4) . .
C20 C19 C25 C24 31.7(4) . .
C18 C19 C25 C24 -148.6(3) . .
C24 C25 C26 C27 -1.8(6) . .
C19 C25 C26 C27 177.3(3) . .
C25 C26 C27 N3 2.7(6) . .
N4 C28 C29 C30 -0.8(8) . .
C28 C29 C30 C31 1.9(7) . .
C28 C29 C30 C21 -178.4(4) . .
C22 C21 C30 C31 -171.7(3) . .
C20 C21 C30 C31 5.6(5) . .
C22 C21 C30 C29 8.7(5) . .
C20 C21 C30 C29 -174.0(3) . .
C29 C30 C31 C32 -1.1(6) . .
C21 C30 C31 C32 179.3(4) . .
C30 C31 C32 N4 -0.8(7) . .
O3 C33 C34 C39 172.7(4) . .
O2 C33 C34 C39 -3.0(6) . .
O3 C33 C34 C35 -5.8(6) . .
O2 C33 C34 C35 178.5(4) . .
C39 C34 C35 C36 0.2(6) . .
C33 C34 C35 C36 178.8(4) . .
C34 C35 C36 C37 0.0(6) . .
C35 C36 C37 C38 0.7(6) . .
C35 C36 C37 S1 -178.8(3) . .
C36 C37 C38 C39 -1.6(6) . .
S1 C37 C38 C39 177.8(3) . .
C35 C34 C39 C38 -1.2(6) . .
C33 C34 C39 C38 -179.7(4) . .
C37 C38 C39 C34 1.8(7) . .
C45 C40 C41 C42 -2.4(7) . .
S1 C40 C41 C42 -176.5(3) . .
C40 C41 C42 C43 3.2(7) . .
C41 C42 C43 C44 -2.4(6) . .
C41 C42 C43 C46 178.4(4) . .
C42 C43 C44 C45 0.8(6) . .
C46 C43 C44 C45 180.0(4) . .
C41 C40 C45 C44 0.8(6) . .
S1 C40 C45 C44 174.6(3) . .
C43 C44 C45 C40 0.1(6) . .
C42 C43 C46 O6 169.7(4) . .
C44 C43 C46 O6 -9.5(6) . .
C42 C43 C46 O7 -9.8(5) . .
C44 C43 C46 O7 171.0(4) . .
O19 C47 C48 C53 -7.5(6) . .
O18 C47 C48 C53 172.4(3) . .
O19 C47 C48 C49 172.5(3) . .
O18 C47 C48 C49 -7.6(5) . .
C53 C48 C49 C50 -1.4(6) . .
C47 C48 C49 C50 178.6(4) . .
C48 C49 C50 C51 -0.5(6) . .
C49 C50 C51 C52 2.0(6) . .
C49 C50 C51 S2 -178.3(3) . .
C50 C51 C52 C53 -1.7(6) . .
S2 C51 C52 C53 178.6(3) . .
C51 C52 C53 C48 -0.3(6) . .
C49 C48 C53 C52 1.8(6) . .
C47 C48 C53 C52 -178.2(4) . .
C59 C54 C55 C56 -0.1(7) . .
S2 C54 C55 C56 175.1(3) . .
C54 C55 C56 C57 0.0(7) . .
C55 C56 C57 C58 0.3(6) . .
C55 C56 C57 C60 177.3(4) . .
C56 C57 C58 C59 -0.5(6) . .
C60 C57 C58 C59 -177.6(4) . .
C55 C54 C59 C58 -0.1(7) . .
S2 C54 C59 C58 -175.3(3) . .
C57 C58 C59 C54 0.4(7) . .
C56 C57 C60 O14 1.8(6) . .
C58 C57 C60 O14 178.9(4) . .
C56 C57 C60 O15 -174.7(4) . .
C58 C57 C60 O15 2.3(6) . .
O9 C61 C62 C63 -168.9(4) . .
O8 C61 C62 C63 17.2(6) . .
O9 C61 C62 C67 12.6(6) . .
O8 C61 C62 C67 -161.4(4) . .
C67 C62 C63 C64 -1.8(7) . .
C61 C62 C63 C64 179.7(4) . .
C62 C63 C64 C65 1.0(6) . .
C63 C64 C65 C66 -1.5(6) . .
C63 C64 C65 S3 175.1(3) . .
C64 C65 C66 C67 2.8(7) . .
S3 C65 C66 C67 -173.7(4) . .
C65 C66 C67 C62 -3.5(7) . .
C63 C62 C67 C66 3.0(7) . .
C61 C62 C67 C66 -178.5(4) . .
C73 C68 C69 C70 0.8(6) . .
S3 C68 C69 C70 -172.9(3) . .
C68 C69 C70 C71 0.3(7) . .
C69 C70 C71 C72 -1.9(7) . .
C69 C70 C71 C74 178.8(4) . .
C70 C71 C72 C73 2.5(6) . .
C74 C71 C72 C73 -178.2(4) . .
C69 C68 C73 C72 -0.2(7) . .
S3 C68 C73 C72 173.4(3) . .
C71 C72 C73 C68 -1.4(7) . .
C72 C71 C74 O12 163.8(4) . .
C70 C71 C74 O12 -16.9(6) . .
C72 C71 C74 O13 -11.3(6) . .
C70 C71 C74 O13 168.0(4) . .
C4 C5 N1 C1 0.8(7) . .
C4 C5 N1 Co1 171.3(4) . .
C2 C1 N1 C5 -2.0(6) . .
C2 C1 N1 Co1 -172.3(3) . .
O2 Co1 N1 C5 156.3(3) . .
O13 Co1 N1 C5 -111.4(3) 2_865 .
O8 Co1 N1 C5 -26.1(3) . .
N3 Co1 N1 C5 65.3(3) 2_655 .
O9 Co1 N1 C5 -26.6(5) . .
O2 Co1 N1 C1 -33.3(3) . .
O13 Co1 N1 C1 59.0(3) 2_865 .
O8 Co1 N1 C1 144.4(3) . .
N3 Co1 N1 C1 -124.2(3) 2_655 .
O9 Co1 N1 C1 143.8(3) . .
C13 C12 N2 C16 0.5(6) . .
C13 C12 N2 Co2 177.2(3) . 2_765
C15 C16 N2 C12 -0.3(6) . .
C15 C16 N2 Co2 -177.1(3) . 2_765
C26 C27 N3 C23 -1.8(6) . .
C26 C27 N3 Co1 178.2(3) . 2_655
C24 C23 N3 C27 0.2(6) . .
C24 C23 N3 Co1 -179.8(3) . 2_655
C29 C28 N4 C32 -1.3(7) . .
C29 C28 N4 Co2 172.3(4) . 1_444
C31 C32 N4 C28 2.1(6) . .
C31 C32 N4 Co2 -171.2(3) . 1_444
C9 C8 O1 C17 -66.2(5) . .
C7 C8 O1 C17 127.8(4) . .
C18 C17 O1 C8 -43.2(4) . .
C22 C17 O1 C8 146.1(3) . .
O3 C33 O2 Co1 1.3(6) . .
C34 C33 O2 Co1 176.6(2) . .
O13 Co1 O2 C33 110.8(3) 2_865 .
O8 Co1 O2 C33 23.9(6) . .
N1 Co1 O2 C33 -164.8(3) . .
N3 Co1 O2 C33 -75.8(3) 2_655 .
O9 Co1 O2 C33 16.5(3) . .
O2 C33 O3 Co3 -40.5(8) . .
C34 C33 O3 Co3 144.1(4) . .
O19 Co3 O3 C33 127.9(5) 2_756 .
O1W Co3 O3 C33 -48.3(5) . .
O14 Co3 O3 C33 -139.4(5) . .
O9 Co3 O3 C33 35.3(5) . .
O6 Co3 O3 C33 -90.2(8) 1_665 .
O7 C46 O6 Co3 -83.3(9) . 1_445
C43 C46 O6 Co3 97.2(8) . 1_445
O6 C46 O7 Co2 -0.7(4) . 1_445
C43 C46 O7 Co2 178.9(3) . 1_445
O9 C61 O8 Co1 -6.5(4) . .
C62 C61 O8 Co1 167.6(3) . .
O2 Co1 O8 C61 -4.9(5) . .
O13 Co1 O8 C61 -92.7(2) 2_865 .
N1 Co1 O8 C61 -176.3(2) . .
N3 Co1 O8 C61 94.8(2) 2_655 .
O9 Co1 O8 C61 3.5(2) . .
O8 C61 O9 Co3 -155.4(4) . .
C62 C61 O9 Co3 30.8(9) . .
O8 C61 O9 Co1 5.8(4) . .
C62 C61 O9 Co1 -167.9(4) . .
O19 Co3 O9 C61 75.1(7) 2_756 .
O1W Co3 O9 C61 -110.7(7) . .
O14 Co3 O9 C61 -123.9(11) . .
O3 Co3 O9 C61 160.2(7) . .
O6 Co3 O9 C61 -27.5(7) 1_665 .
O19 Co3 O9 Co1 -84.19(11) 2_756 .
O1W Co3 O9 Co1 89.97(12) . .
O14 Co3 O9 Co1 76.8(10) . .
O3 Co3 O9 Co1 0.94(12) . .
O6 Co3 O9 Co1 173.25(11) 1_665 .
O2 Co1 O9 C61 174.1(2) . .
O13 Co1 O9 C61 79.7(2) 2_865 .
O8 Co1 O9 C61 -3.6(2) . .
N1 Co1 O9 C61 -3.0(4) . .
N3 Co1 O9 C61 -94.2(2) 2_655 .
O2 Co1 O9 Co3 -13.61(14) . .
O13 Co1 O9 Co3 -107.99(13) 2_865 .
O8 Co1 O9 Co3 168.72(16) . .
N1 Co1 O9 Co3 169.3(2) . .
N3 Co1 O9 Co3 78.10(13) 2_655 .
O12 C74 O13 Co1 22.0(6) . 2_865
C71 C74 O13 Co1 -163.5(2) . 2_865
O15 C60 O14 Co3 0.7(7) . .
C57 C60 O14 Co3 -175.5(2) . .
O19 Co3 O14 C60 -56.5(4) 2_756 .
O1W Co3 O14 C60 129.4(4) . .
O3 Co3 O14 C60 -141.6(4) . .
O9 Co3 O14 C60 142.5(9) . .
O6 Co3 O14 C60 45.6(4) 1_665 .
O14 C60 O15 Co2 -6.4(7) . .
C57 C60 O15 Co2 169.8(3) . .
O18 Co2 O15 C60 85.6(4) 2_756 .
O7 Co2 O15 C60 -88.1(4) 1_665 .
N4 Co2 O15 C60 178.4(4) 1_666 .
N2 Co2 O15 C60 2.4(8) 2_765 .
O19 C47 O18 Co2 19.3(5) . 2_756
C48 C47 O18 Co2 -160.6(2) . 2_756
O18 C47 O19 Co3 -46.8(6) . 2_756
C48 C47 O19 Co3 133.1(3) . 2_756
C36 C37 S1 O4 -147.1(3) . .
C38 C37 S1 O4 33.5(4) . .
C36 C37 S1 O5 -15.7(4) . .
C38 C37 S1 O5 164.9(3) . .
C36 C37 S1 C40 98.2(4) . .
C38 C37 S1 C40 -81.2(4) . .
C45 C40 S1 O4 2.2(4) . .
C41 C40 S1 O4 176.3(3) . .
C45 C40 S1 O5 -126.4(4) . .
C41 C40 S1 O5 47.7(4) . .
C45 C40 S1 C37 119.1(4) . .
C41 C40 S1 C37 -66.8(4) . .
C52 C51 S2 O16 157.6(3) . .
C50 C51 S2 O16 -22.1(4) . .
C52 C51 S2 O17 24.3(4) . .
C50 C51 S2 O17 -155.4(3) . .
C52 C51 S2 C54 -88.2(4) . .
C50 C51 S2 C54 92.1(4) . .
C55 C54 S2 O16 23.5(4) . .
C59 C54 S2 O16 -161.2(3) . .
C55 C54 S2 O17 158.1(4) . .
C59 C54 S2 O17 -26.7(4) . .
C55 C54 S2 C51 -90.7(4) . .
C59 C54 S2 C51 84.6(4) . .
C66 C65 S3 O11 -20.4(4) . .
C64 C65 S3 O11 163.1(3) . .
C66 C65 S3 O10 -151.6(4) . .
C64 C65 S3 O10 31.9(4) . .
C66 C65 S3 C68 95.1(4) . .
C64 C65 S3 C68 -81.4(4) . .
C69 C68 S3 O11 -149.3(3) . .
C73 C68 S3 O11 37.0(4) . .
C69 C68 S3 O10 -17.6(4) . .
C73 C68 S3 O10 168.7(3) . .
C69 C68 S3 C65 96.2(4) . .
C73 C68 S3 C65 -77.5(4) . .
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
_platon_squeeze_void_content
1 0.000 -0.004 0.500 196 63 ' '
2 0.069 0.508 1.000 278 86 ' '
