#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:00:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179875 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/71/7017174.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_7017174
loop_
_publ_author_name
'Little, Marc A.'
'Ronson, Tanya K.'
'Hardie, Michaele J.'
_publ_section_title
;
 New coordination polymers with extended arm cyclotriguaiacyclene ligands:
 1D chains, and interpenetrating or polycatenating 2D
 (4(2).6(2))(4.6(2))(2) networks.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12217
_journal_page_last               12227
_journal_paper_doi               10.1039/c1dt10662g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C66 H61 Co N5 O13'
_chemical_formula_weight         1191.17
_chemical_name_common
;
diaquo((+-)-2,7,12-trimethoxy-3,8,13-tris(4-(4-
pyridyl)benzoyl)-10,15-dihydro-5H-tribenzo(a,d,g)cyclononane)cobalt(ii)
nitrate
;
_chemical_name_systematic
;
diaquo[(+-)-2,7,12-trimethoxy-3,8,13-
tris[4-(4-pyridyl)benzoyl]-10,15-dihydro-5H-
tribenzo[a,d,g]cyclononane]cobalt(II) nitrate
;
_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                112.858(2)
_cell_angle_beta                 94.933(2)
_cell_angle_gamma                101.901(2)
_cell_formula_units_Z            2
_cell_length_a                   16.2313(8)
_cell_length_b                   16.7654(9)
_cell_length_c                   17.7506(9)
_cell_measurement_temperature    150(2)
_cell_volume                     4280.8(4)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            47497
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.9810
_exptl_absorpt_correction_T_min  0.9142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    0.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1246
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
Four DMF solvent molecules per unit cell that were
not found in the crystal structure but were consistent
with TGA measurements were included in the formula
;
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.503
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         8817
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.503
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2278
_refine_ls_wR_factor_ref         0.2364
_reflns_number_gt                5741
_reflns_number_total             8817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10662g.txt
_cod_data_source_block           complex5_new
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017174
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.0000 0.5000 0.0734(4) Uani 1 2 d S . .
O1 O 1.0230(3) -0.4908(4) 0.4182(3) 0.1163(14) Uani 1 1 d . . .
O2 O 0.9920(3) -0.3673(3) 0.4188(3) 0.1150(14) Uani 1 1 d . . .
O3 O 0.8427(3) -0.3923(4) 0.4670(3) 0.1482(18) Uani 1 1 d . . .
O4 O 0.3844(2) -0.4845(3) 0.1602(3) 0.0917(11) Uani 1 1 d . . .
O5 O 0.4962(2) -0.3685(3) 0.2287(2) 0.1011(12) Uani 1 1 d . . .
O6 O 0.5167(2) -0.3478(3) 0.0882(3) 0.1049(12) Uani 1 1 d . . .
O7 O 0.9194(2) -0.4584(3) -0.1628(2) 0.0792(10) Uani 1 1 d . . .
O8 O 0.8928(2) -0.3424(2) -0.0590(2) 0.0873(11) Uani 1 1 d . . .
O9 O 1.0324(3) -0.3422(3) 0.0358(2) 0.0972(12) Uani 1 1 d . . .
O10 O -0.1032(2) -0.1005(2) 0.4109(2) 0.0970(12) Uani 1 1 d . . .
N2 N 0.0863(3) -0.0791(3) 0.4452(3) 0.0779(12) Uani 1 1 d . . .
N3 N 0.9795(4) -0.0682(4) -0.4208(4) 0.0841(18) Uani 1 1 d . . .
C1 C 0.7681(4) -0.5217(4) 0.2396(4) 0.0846(16) Uani 1 1 d . . .
C2 C 0.7670(5) -0.4788(5) 0.3260(4) 0.1006(19) Uani 1 1 d . . .
H2 H 0.7136 -0.4846 0.3441 0.121 Uiso 1 1 calc R . .
C3 C 0.8393(5) -0.4299(4) 0.3837(4) 0.0988(18) Uani 1 1 d . . .
C4 C 0.9160(4) -0.4219(4) 0.3556(5) 0.0938(17) Uani 1 1 d . . .
C5 C 0.9199(4) -0.4622(4) 0.2746(4) 0.0871(16) Uani 1 1 d . . .
H5 H 0.9743 -0.4555 0.2583 0.105 Uiso 1 1 calc R . .
C6 C 0.8478(4) -0.5130(4) 0.2139(4) 0.0772(15) Uani 1 1 d . . .
C7 C 0.8576(3) -0.5583(4) 0.1238(3) 0.0784(15) Uani 1 1 d . . .
H7A H 0.9096 -0.5806 0.1223 0.094 Uiso 1 1 calc R . .
H7B H 0.8078 -0.6109 0.0941 0.094 Uiso 1 1 calc R . .
C8 C 0.8641(3) -0.4985(4) 0.0776(3) 0.0726(14) Uani 1 1 d . . .
C9 C 0.9441(3) -0.4447(4) 0.0819(3) 0.0777(15) Uani 1 1 d . . .
H9 H 0.9926 -0.4434 0.1168 0.093 Uiso 1 1 calc R . .
C10 C 0.9543(4) -0.3937(4) 0.0368(4) 0.0797(15) Uani 1 1 d . . .
C11 C 0.8844(4) -0.3943(4) -0.0117(4) 0.0840(16) Uani 1 1 d . . .
C12 C 0.8025(3) -0.4459(4) -0.0176(3) 0.0761(15) Uani 1 1 d . . .
H12 H 0.7545 -0.4448 -0.0516 0.091 Uiso 1 1 calc R . .
C13 C 0.7917(3) -0.4996(4) 0.0274(3) 0.0737(14) Uani 1 1 d . . .
C14 C 0.7030(3) -0.5545(3) 0.0173(3) 0.0767(15) Uani 1 1 d . . .
H14A H 0.7064 -0.6095 0.0245 0.092 Uiso 1 1 calc R . .
H14B H 0.6724 -0.5732 -0.0400 0.092 Uiso 1 1 calc R . .
C15 C 0.6510(3) -0.5045(4) 0.0792(3) 0.0777(15) Uani 1 1 d . . .
C16 C 0.6099(3) -0.4481(4) 0.0573(3) 0.0805(15) Uani 1 1 d . . .
H16 H 0.6179 -0.4408 0.0078 0.097 Uiso 1 1 calc R . .
C17 C 0.5591(3) -0.4043(4) 0.1056(4) 0.0822(15) Uani 1 1 d . . .
C18 C 0.5478(3) -0.4153(4) 0.1769(4) 0.0832(16) Uani 1 1 d . . .
C19 C 0.5868(3) -0.4696(4) 0.2000(3) 0.0859(16) Uani 1 1 d . . .
H19 H 0.5775 -0.4765 0.2495 0.103 Uiso 1 1 calc R . .
C20 C 0.6404(3) -0.5151(4) 0.1514(3) 0.0795(15) Uani 1 1 d . . .
C21 C 0.6834(4) -0.5733(4) 0.1809(4) 0.0916(17) Uani 1 1 d . . .
H21A H 0.6443 -0.6007 0.2092 0.110 Uiso 1 1 calc R . .
H21B H 0.6929 -0.6225 0.1318 0.110 Uiso 1 1 calc R . .
C22 C 0.7612(6) -0.3987(7) 0.4947(5) 0.195(4) Uani 1 1 d . . .
H22A H 0.7214 -0.3836 0.4609 0.293 Uiso 1 1 calc R . .
H22B H 0.7695 -0.3569 0.5532 0.293 Uiso 1 1 calc R . .
H22C H 0.7375 -0.4600 0.4887 0.293 Uiso 1 1 calc R . .
C23 C 1.0386(5) -0.4094(6) 0.4490(5) 0.112(2) Uani 1 1 d . . .
C24 C 1.1080(5) -0.3509(6) 0.5188(5) 0.113(2) Uani 1 1 d D C .
C25 C 1.1324(7) -0.2632(8) 0.5447(6) 0.186(4) Uani 1 1 d D . .
H25 H 1.1071 -0.2368 0.5132 0.223 Uiso 1 1 calc R . .
C26 C 1.1939(8) -0.2069(7) 0.6164(7) 0.221(6) Uani 1 1 d D C .
H26 H 1.2094 -0.1438 0.6330 0.265 Uiso 1 1 calc R . .
C27 C 1.2313(8) -0.2437(10) 0.6621(6) 0.200(5) Uani 1 1 d D . .
C28 C 1.2086(8) -0.3353(10) 0.6348(7) 0.189(4) Uani 1 1 d D C .
H28 H 1.2357 -0.3617 0.6651 0.226 Uiso 1 1 calc R . .
C29 C 1.1495(6) -0.3883(6) 0.5668(6) 0.145(3) Uani 1 1 d D . .
H29 H 1.1347 -0.4514 0.5500 0.174 Uiso 1 1 calc R C .
C35 C 0.5338(4) -0.3307(5) 0.0159(5) 0.127(2) Uani 1 1 d . . .
H35A H 0.5935 -0.2964 0.0263 0.191 Uiso 1 1 calc R . .
H35B H 0.4955 -0.2964 0.0056 0.191 Uiso 1 1 calc R . .
H35C H 0.5239 -0.3879 -0.0328 0.191 Uiso 1 1 calc R . .
C36 C 0.4138(4) -0.4083(5) 0.2115(4) 0.0795(15) Uani 1 1 d . . .
C37 C 0.3599(4) -0.3493(5) 0.2578(4) 0.0812(15) Uani 1 1 d . . .
C38 C 0.2713(3) -0.3876(4) 0.2427(4) 0.0958(17) Uani 1 1 d . . .
H38 H 0.2469 -0.4488 0.2060 0.115 Uiso 1 1 calc R . .
C39 C 0.2205(3) -0.3330(5) 0.2832(4) 0.1005(19) Uani 1 1 d . . .
H39 H 0.1605 -0.3581 0.2749 0.121 Uiso 1 1 calc R . .
C40 C 0.2539(4) -0.2457(5) 0.3340(4) 0.0868(16) Uani 1 1 d . . .
C41 C 0.3415(4) -0.2103(4) 0.3516(4) 0.119(2) Uani 1 1 d . . .
H41 H 0.3660 -0.1502 0.3909 0.143 Uiso 1 1 calc R . .
C42 C 0.3946(4) -0.2640(5) 0.3107(5) 0.112(2) Uani 1 1 d . . .
H42 H 0.4548 -0.2394 0.3210 0.134 Uiso 1 1 calc R . .
C43 C 0.1959(4) -0.1866(5) 0.3736(4) 0.0906(18) Uani 1 1 d . . .
C44 C 0.1146(5) -0.2089(6) 0.3486(5) 0.168(4) Uani 1 1 d . D .
H44 H 0.0890 -0.2645 0.3024 0.202 Uiso 1 1 calc R . .
C45 C 0.0630(4) -0.1551(7) 0.3864(5) 0.160(4) Uani 1 1 d . D .
H45 H 0.0032 -0.1784 0.3652 0.193 Uiso 1 1 calc R A 2
C48 C 1.1065(3) -0.3311(4) 0.0946(4) 0.1008(18) Uani 1 1 d . . .
H48A H 1.0973 -0.3003 0.1514 0.151 Uiso 1 1 calc R . .
H48B H 1.1575 -0.2955 0.0857 0.151 Uiso 1 1 calc R . .
H48C H 1.1145 -0.3901 0.0863 0.151 Uiso 1 1 calc R . .
C49 C 0.9118(3) -0.3832(4) -0.1366(4) 0.0778(15) Uani 1 1 d . . .
C50 C 0.9241(3) -0.3236(4) -0.1800(3) 0.0759(14) Uani 1 1 d . . .
C51 C 0.9509(4) -0.3537(4) -0.2542(4) 0.108(2) Uani 1 1 d . . .
H51 H 0.9612 -0.4114 -0.2763 0.129 Uiso 1 1 calc R . .
C52 C 0.9633(4) -0.3004(4) -0.2979(4) 0.109(2) Uani 1 1 d . . .
H52 H 0.9843 -0.3218 -0.3485 0.131 Uiso 1 1 calc R . .
C53 C 0.9466(4) -0.2192(4) -0.2708(4) 0.0899(17) Uani 1 1 d . E .
C54 C 0.9204(5) -0.1877(5) -0.1926(4) 0.141(3) Uani 1 1 d . . .
H54 H 0.9106 -0.1297 -0.1699 0.169 Uiso 1 1 calc R . .
C55 C 0.9091(5) -0.2402(5) -0.1494(4) 0.140(3) Uani 1 1 d . . .
H55 H 0.8907 -0.2186 -0.0975 0.168 Uiso 1 1 calc R . .
C56 C 0.9570(4) -0.1646(5) -0.3201(4) 0.0859(17) Uani 1 1 d . . .
Co2A Co 1.5000 0.0000 1.0000 0.1995(19) Uiso 0.50 2 d SP . 1
Co2B Co 1.5562(5) 0.0076(5) 0.9736(4) 0.201(3) Uiso 0.25 1 d P . 2
O11A O 1.5260(8) 0.0911(10) 0.9586(9) 0.203(5) Uiso 0.50 1 d P B 1
C30A C 1.2700(16) -0.1862(16) 0.7409(15) 0.172(7) Uiso 0.50 1 d PU C 1
C31A C 1.3169(13) -0.2210(14) 0.7881(12) 0.165(6) Uiso 0.50 1 d PU C 1
H31A H 1.3116 -0.2836 0.7676 0.198 Uiso 0.50 1 calc PR C 1
C32A C 1.3708(14) -0.1616(15) 0.8650(14) 0.181(7) Uiso 0.50 1 d PU C 1
H32A H 1.4060 -0.1855 0.8914 0.217 Uiso 0.50 1 calc PR C 1
N1A N 1.3759(14) -0.0702(14) 0.9048(12) 0.203(7) Uiso 0.50 1 d PU C 1
C33A C 1.315(2) -0.042(2) 0.860(2) 0.238(11) Uiso 0.50 1 d PU C 1
H33A H 1.3099 0.0180 0.8844 0.286 Uiso 0.50 1 calc PR C 1
C34A C 1.270(2) -0.095(2) 0.788(2) 0.242(11) Uiso 0.50 1 d PU C 1
H34A H 1.2330 -0.0716 0.7630 0.291 Uiso 0.50 1 calc PR C 1
C46A C 0.1690(7) -0.0631(8) 0.4885(8) 0.084(3) Uani 0.50 1 d P D 1
H46A H 0.1886 -0.0125 0.5405 0.101 Uiso 0.50 1 calc PR D 1
C47A C 0.2236(8) -0.1175(9) 0.4591(8) 0.082(3) Uani 0.50 1 d P D 1
H47A H 0.2758 -0.1104 0.4926 0.098 Uiso 0.50 1 calc PR D 1
C57A C 1.0292(11) -0.1381(14) -0.3411(13) 0.150(6) Uani 0.50 1 d P E 2
H57A H 1.0798 -0.1502 -0.3222 0.180 Uiso 0.50 1 calc PR E 2
C58A C 1.0313(17) -0.0899(18) -0.3937(15) 0.165(8) Uani 0.50 1 d P E 2
H58A H 1.0857 -0.0740 -0.4076 0.198 Uiso 0.50 1 calc PR E 2
C59A C 0.9067(14) -0.0854(18) -0.3975(18) 0.234(14) Uani 0.50 1 d P E 2
H59A H 0.8660 -0.0542 -0.4043 0.281 Uiso 0.50 1 calc PR E 2
C60A C 0.8852(11) -0.1463(17) -0.3633(14) 0.176(8) Uani 0.50 1 d P E 2
H60A H 0.8272 -0.1754 -0.3673 0.211 Uiso 0.50 1 calc PR E 2
C30B C 1.336(2) -0.172(2) 0.7386(17) 0.221(10) Uiso 0.50 1 d PU C 2
C31B C 1.382(2) -0.209(2) 0.773(2) 0.241(10) Uiso 0.50 1 d PU C 2
H31B H 1.3796 -0.2716 0.7513 0.290 Uiso 0.50 1 calc PR C 2
C32B C 1.4389(18) -0.140(2) 0.8479(18) 0.225(10) Uiso 0.50 1 d PU C 2
H32B H 1.4821 -0.1572 0.8728 0.270 Uiso 0.50 1 calc PR C 2
N1B N 1.4366(15) -0.0622(17) 0.8823(15) 0.224(8) Uiso 0.50 1 d PU . 2
C33B C 1.381(2) -0.032(2) 0.846(2) 0.275(13) Uiso 0.50 1 d PU C 2
H33B H 1.3775 0.0280 0.8746 0.330 Uiso 0.50 1 calc PR C 2
C34B C 1.327(2) -0.087(2) 0.7676(19) 0.220(10) Uiso 0.50 1 d PU C 2
H34B H 1.2898 -0.0666 0.7390 0.264 Uiso 0.50 1 calc PR C 2
C46B C 0.1625(13) -0.0432(13) 0.4321(15) 0.163(8) Uani 0.50 1 d P D 2
H46B H 0.1793 0.0188 0.4439 0.196 Uiso 0.50 1 calc PR D 2
C47B C 0.2179(11) -0.0990(14) 0.4002(17) 0.166(8) Uani 0.50 1 d P D 2
H47B H 0.2743 -0.0710 0.3980 0.199 Uiso 0.50 1 calc PR D 2
C57B C 0.9356(11) -0.2040(7) -0.4000(8) 0.099(5) Uani 0.50 1 d P E 1
H57B H 0.9102 -0.2668 -0.4261 0.119 Uiso 0.50 1 calc PR E 1
C58B C 0.9488(9) -0.1567(7) -0.4482(7) 0.085(3) Uani 0.50 1 d P E 1
H58B H 0.9347 -0.1905 -0.5068 0.102 Uiso 0.50 1 calc PR E 1
C59B C 1.0068(11) -0.0295(8) -0.3363(8) 0.096(4) Uani 0.50 1 d P E 1
H59B H 1.0371 0.0321 -0.3103 0.115 Uiso 0.50 1 calc PR E 1
C60B C 0.9919(11) -0.0774(8) -0.2862(6) 0.100(5) Uani 0.50 1 d P E 1
H60B H 1.0072 -0.0463 -0.2274 0.121 Uiso 0.50 1 calc PR E 1
O11B O 1.4607(4) 0.0404(5) 1.0206(4) 0.0673(18) Uiso 0.50 1 d P . 2
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
O10 Co1 O10 180.0(3) . 2_556
O10 Co1 N3 91.60(19) . 2_655
O10 Co1 N3 88.40(19) 2_556 2_655
O10 Co1 N3 88.40(19) . 1_456
O10 Co1 N3 91.60(19) 2_556 1_456
N3 Co1 N3 180.000(1) 2_655 1_456
O10 Co1 N2 90.68(17) . 2_556
O10 Co1 N2 89.32(17) 2_556 2_556
N3 Co1 N2 89.78(17) 2_655 2_556
N3 Co1 N2 90.22(17) 1_456 2_556
O10 Co1 N2 89.32(17) . .
O10 Co1 N2 90.68(17) 2_556 .
N3 Co1 N2 90.22(17) 2_655 .
N3 Co1 N2 89.78(17) 1_456 .
N2 Co1 N2 180.0(3) 2_556 .
C23 O2 C4 117.9(6) . .
C3 O3 C22 116.2(6) . .
C36 O5 C18 116.5(4) . .
C17 O6 C35 116.5(4) . .
C49 O8 C11 115.8(4) . .
C10 O9 C48 118.0(4) . .
C45 N2 C46B 103.3(10) . .
C45 N2 C46A 111.4(6) . .
C46B N2 C46A 50.6(8) . .
C45 N2 Co1 124.3(5) . .
C46B N2 Co1 122.7(8) . .
C46A N2 Co1 121.5(5) . .
C58A N3 C59A 114.1(12) . .
C58A N3 C58B 75.6(13) . .
C59A N3 C58B 70.6(12) . .
C58A N3 C59B 61.1(13) . .
C59A N3 C59B 80.5(13) . .
C58B N3 C59B 110.5(7) . .
C58A N3 Co1 123.0(9) . 1_654
C59A N3 Co1 122.8(8) . 1_654
C58B N3 Co1 124.2(6) . 1_654
C59B N3 Co1 124.7(6) . 1_654
C6 C1 C2 118.1(6) . .
C6 C1 C21 123.9(5) . .
C2 C1 C21 118.0(5) . .
C3 C2 C1 122.6(6) . .
O3 C3 C2 125.1(7) . .
O3 C3 C4 117.3(7) . .
C2 C3 C4 117.4(6) . .
C5 C4 C3 121.8(6) . .
C5 C4 O2 122.2(6) . .
C3 C4 O2 116.0(6) . .
C4 C5 C6 122.6(6) . .
C5 C6 C1 117.5(5) . .
C5 C6 C7 119.5(5) . .
C1 C6 C7 123.0(6) . .
C8 C7 C6 114.6(4) . .
C9 C8 C13 119.6(4) . .
C9 C8 C7 119.4(5) . .
C13 C8 C7 120.9(5) . .
C10 C9 C8 121.6(5) . .
C11 C10 C9 119.1(5) . .
C11 C10 O9 116.7(5) . .
C9 C10 O9 124.2(5) . .
C10 C11 C12 121.8(5) . .
C10 C11 O8 120.5(5) . .
C12 C11 O8 117.7(5) . .
C11 C12 C13 119.4(5) . .
C8 C13 C12 118.4(5) . .
C8 C13 C14 124.7(5) . .
C12 C13 C14 116.9(5) . .
C13 C14 C15 113.3(4) . .
C20 C15 C16 119.9(4) . .
C20 C15 C14 123.6(4) . .
C16 C15 C14 116.5(4) . .
C17 C16 C15 121.3(5) . .
C16 C17 C18 119.0(5) . .
C16 C17 O6 124.6(5) . .
C18 C17 O6 116.5(5) . .
C17 C18 C19 121.3(5) . .
C17 C18 O5 119.6(5) . .
C19 C18 O5 119.1(5) . .
C18 C19 C20 120.8(5) . .
C15 C20 C19 117.8(5) . .
C15 C20 C21 123.6(4) . .
C19 C20 C21 118.6(5) . .
C1 C21 C20 113.2(5) . .
O1 C23 O2 120.9(8) . .
O1 C23 C24 123.8(7) . .
O2 C23 C24 115.3(7) . .
C25 C24 C29 116.7(8) . .
C25 C24 C23 123.7(8) . .
C29 C24 C23 119.5(8) . .
C24 C25 C26 123.1(8) . .
C27 C26 C25 119.2(9) . .
C30A C27 C26 115.4(16) . .
C30A C27 C28 123.7(14) . .
C26 C27 C28 118.5(8) . .
C30A C27 C30B 32.2(12) . .
C26 C27 C30B 117.5(14) . .
C28 C27 C30B 121.1(14) . .
C29 C28 C27 121.8(10) . .
C28 C29 C24 120.6(9) . .
O4 C36 O5 122.2(5) . .
O4 C36 C37 123.5(6) . .
O5 C36 C37 114.2(6) . .
C42 C37 C38 121.2(5) . .
C42 C37 C36 121.6(5) . .
C38 C37 C36 117.2(6) . .
C39 C38 C37 117.8(6) . .
C40 C39 C38 121.8(5) . .
C39 C40 C41 119.6(5) . .
C39 C40 C43 120.4(6) . .
C41 C40 C43 120.0(6) . .
C40 C41 C42 119.7(6) . .
C37 C42 C41 119.8(6) . .
C44 C43 C47B 104.2(10) . .
C44 C43 C47A 113.2(7) . .
C47B C43 C47A 50.9(10) . .
C44 C43 C40 123.4(7) . .
C47B C43 C40 123.2(8) . .
C47A C43 C40 120.1(7) . .
C43 C44 C45 122.5(7) . .
N2 C45 C44 127.1(7) . .
N2 C45 C46B 40.0(6) . .
C44 C45 C46B 92.0(7) . .
O7 C49 O8 121.8(5) . .
O7 C49 C50 125.6(5) . .
O8 C49 C50 112.5(5) . .
C51 C50 C55 118.9(5) . .
C51 C50 C49 118.0(5) . .
C55 C50 C49 123.1(5) . .
C50 C51 C52 120.5(5) . .
C53 C52 C51 122.1(5) . .
C52 C53 C54 117.0(5) . .
C52 C53 C56 121.4(5) . .
C54 C53 C56 121.6(5) . .
C55 C54 C53 120.5(5) . .
C54 C55 C50 121.0(5) . .
C57B C56 C60B 117.6(7) . .
C57B C56 C57A 79.7(11) . .
C60B C56 C57A 64.2(10) . .
C57B C56 C53 119.4(7) . .
C60B C56 C53 122.9(7) . .
C57A C56 C53 123.4(8) . .
C57B C56 C60A 59.9(10) . .
C60B C56 C60A 87.0(11) . .
C57A C56 C60A 111.0(10) . .
C53 C56 C60A 124.8(8) . .
O11A Co2A O11A 180.000(3) . 2_857
O11A Co2A N1A 90.9(7) . .
O11A Co2A N1A 89.1(7) 2_857 .
O11A Co2A N1A 89.1(7) . 2_857
O11A Co2A N1A 90.9(7) 2_857 2_857
N1A Co2A N1A 180.0(8) . 2_857
O11B Co2B O11B 85.9(8) 2_857 .
O11B Co2B Co2B 62.8(7) 2_857 2_857
O11B Co2B Co2B 23.2(3) . 2_857
O11B Co2B N1B 76.3(10) 2_857 .
O11B Co2B N1B 68.8(8) . .
Co2B Co2B N1B 65.4(8) 2_857 .
O11B Co2B N1B 78.7(10) 2_857 2_857
O11B Co2B N1B 60.0(7) . 2_857
Co2B Co2B N1B 58.5(7) 2_857 2_857
N1B Co2B N1B 123.9(7) . 2_857
C27 C30A C34A 131(2) . .
C27 C30A C31A 117(2) . .
C34A C30A C31A 113(2) . .
C32A C31A C30A 120(2) . .
N1A C32A C31A 125(2) . .
C32A N1A C33A 113(2) . .
C32A N1A Co2A 109.1(16) . .
C33A N1A Co2A 135.2(19) . .
C34A C33A N1A 122(3) . .
C33A C34A C30A 127(3) . .
N2 C46A C47A 123.4(10) . .
C46A C47A C43 116.2(10) . .
C56 C57A C58A 119.1(15) . .
N3 C58A C57A 130.9(19) . .
N3 C59A C60A 123.7(14) . .
C59A C60A C56 117.0(15) . .
C31B C30B C34B 131(3) . .
C31B C30B C27 119(3) . .
C34B C30B C27 105(3) . .
C30B C31B C32B 109(3) . .
N1B C32B C31B 127(3) . .
C32B N1B C33B 119(3) . .
C32B N1B Co2B 106(2) . .
C33B N1B Co2B 132(2) . .
C32B N1B Co2B 115(2) . 2_857
C33B N1B Co2B 112(2) . 2_857
Co2B N1B Co2B 56.1(7) . 2_857
N1B C33B C34B 122(4) . .
C30B C34B C33B 111(3) . .
N2 C46B C47B 119.4(15) . .
N2 C46B C45 36.7(7) . .
C47B C46B C45 88.5(13) . .
C43 C47B C46B 124.1(14) . .
C56 C57B C58B 121.3(10) . .
N3 C58B C57B 126.5(10) . .
N3 C59B C60B 122.8(10) . .
C56 C60B C59B 120.8(9) . .
Co2B O11B Co2B 94.1(8) 2_857 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O10 2.111(4) .
Co1 O10 2.111(4) 2_556
Co1 N3 2.137(5) 2_655
Co1 N3 2.137(5) 1_456
Co1 N2 2.159(4) 2_556
Co1 N2 2.159(4) .
O1 C23 1.216(7) .
O2 C23 1.341(7) .
O2 C4 1.455(7) .
O3 C3 1.354(7) .
O3 C22 1.449(8) .
O4 C36 1.207(6) .
O5 C36 1.315(6) .
O5 C18 1.418(6) .
O6 C17 1.387(6) .
O6 C35 1.455(7) .
O7 C49 1.198(6) .
O8 C49 1.373(6) .
O8 C11 1.420(6) .
O9 C10 1.385(6) .
O9 C48 1.452(6) .
N2 C45 1.248(8) .
N2 C46B 1.341(18) .
N2 C46A 1.407(12) .
N3 C58A 1.12(3) .
N3 C59A 1.299(17) .
N3 C58B 1.334(12) .
N3 C59B 1.371(14) .
N3 Co1 2.137(5) 1_654
C1 C6 1.407(7) .
C1 C2 1.422(8) .
C1 C21 1.513(7) .
C2 C3 1.357(8) .
C3 C4 1.381(8) .
C4 C5 1.344(8) .
C5 C6 1.384(7) .
C6 C7 1.519(7) .
C7 C8 1.516(6) .
C8 C9 1.396(6) .
C8 C13 1.404(6) .
C9 C10 1.377(7) .
C10 C11 1.360(7) .
C11 C12 1.399(7) .
C12 C13 1.415(6) .
C13 C14 1.494(7) .
C14 C15 1.535(6) .
C15 C20 1.380(7) .
C15 C16 1.411(7) .
C16 C17 1.354(7) .
C17 C18 1.370(7) .
C18 C19 1.371(7) .
C19 C20 1.405(7) .
C20 C21 1.525(7) .
C23 C24 1.460(10) .
C24 C25 1.317(10) .
C24 C29 1.436(10) .
C25 C26 1.403(12) .
C26 C27 1.367(13) .
C27 C30A 1.35(2) .
C27 C28 1.374(13) .
C27 C30B 1.92(3) .
C28 C29 1.335(11) .
C36 C37 1.507(8) .
C37 C42 1.333(7) .
C37 C38 1.404(7) .
C38 C39 1.392(7) .
C39 C40 1.347(7) .
C40 C41 1.379(7) .
C40 C43 1.523(8) .
C41 C42 1.414(8) .
C43 C44 1.282(8) .
C43 C47B 1.314(18) .
C43 C47A 1.466(14) .
C44 C45 1.380(9) .
C45 C46B 2.03(2) .
C49 C50 1.475(7) .
C50 C51 1.361(7) .
C50 C55 1.372(7) .
C51 C52 1.390(7) .
C52 C53 1.351(7) .
C53 C54 1.419(8) .
C53 C56 1.488(7) .
C54 C55 1.371(8) .
C56 C57B 1.288(12) .
C56 C60B 1.317(12) .
C56 C57A 1.304(19) .
C56 C60A 1.488(17) .
Co2A O11A 1.926(14) .
Co2A O11A 1.926(14) 2_857
Co2A N1A 2.28(2) .
Co2A N1A 2.28(2) 2_857
Co2B O11B 0.842(8) 2_857
Co2B O11B 1.903(8) .
Co2B Co2B 2.136(15) 2_857
Co2B N1B 2.19(2) .
Co2B N1B 2.34(3) 2_857
C30A C34A 1.42(3) .
C30A C31A 1.44(3) .
C31A C32A 1.41(2) .
C32A N1A 1.40(2) .
N1A C33A 1.48(3) .
C33A C34A 1.28(3) .
C46A C47A 1.390(14) .
C57A C58A 1.45(2) .
C59A C60A 1.38(2) .
C30B C31B 1.32(3) .
C30B C34B 1.36(3) .
C31B C32B 1.46(3) .
C32B N1B 1.22(3) .
N1B C33B 1.35(4) .
N1B Co2B 2.34(3) 2_857
C33B C34B 1.42(4) .
C46B C47B 1.42(2) .
C57B C58B 1.376(14) .
C59B C60B 1.418(15) .
O11B Co2B 0.842(8) 2_857
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 -0.014 -0.007 -0.008 2073 599 ' '
