#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/71/7017175.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_7017175
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            'C73.5 H81.5 Co N11.5 O22'
_chemical_formula_weight         1536.93
_chemical_name_common
;
diaquonitrito((+-)-2,7,12-trimethoxy-3,8,13-tris(3-(4-
pyridyl)benzoyl)-10,15-dihydro-5H-tribenzo(a,d,g)cyclononane)cobalt(ii)
nitrate
;
_chemical_name_systematic
;
diaquonitrito[(+-)-2,7,12-trimethoxy-3,8,13-
tris[3-(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                105.58(3)
_cell_angle_beta                 94.60(3)
_cell_angle_gamma                94.50(3)
_cell_formula_units_Z            2
_cell_length_a                   11.379(2)
_cell_length_b                   18.072(4)
_cell_length_c                   21.416(4)
_cell_measurement_temperature    173(2)
_cell_volume                     4205.5(16)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_molecular_graphics    'X-Seed (Barbour)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_source         'Diamond Light Source station I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_sigmaI/netI    0.1090
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21516
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.9872
_exptl_absorpt_correction_T_min  0.9622
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            needle
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pink
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
TGA analysis indicates that the crystals contain
nine additional dimethylformamide molecules per
unit cell that were not located crystallographically.
These were included in formula, etc.
;
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.359
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         14861
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.359
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.1117
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2713
_refine_ls_wR_factor_ref         0.2963
_reflns_number_gt                7779
_reflns_number_total             14861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10662g.txt
_cod_data_source_block           complex6_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_cell_volume        4205.5(14)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C73.50 H81.50 Co N11.50 O22'
_cod_database_code               7017175
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 1.54438(16) -0.47499(8) 0.52688(8) 0.0816(5) Uani 0.50 1 d P . .
O1 O 0.4759(2) 0.10021(15) 0.47310(12) 0.0513(7) Uani 1 1 d . . .
N1 N 0.0931(3) -0.0048(2) 0.09082(17) 0.0603(9) Uani 1 1 d . . .
C1 C 0.7608(4) 0.2077(2) 0.54889(18) 0.0510(10) Uani 1 1 d . . .
Co2 Co 0.0000 0.0000 0.0000 0.0569(3) Uani 1 2 d S . .
O2 O 0.3977(2) 0.22109(19) 0.55609(15) 0.0718(9) Uani 1 1 d . . .
N2 N 0.1230(3) 0.0902(2) 0.98981(18) 0.0681(10) Uani 1 1 d . . .
C2 C 0.6734(3) 0.1534(2) 0.50909(18) 0.0473(9) Uani 1 1 d . . .
H2 H 0.6969 0.1102 0.4782 0.057 Uiso 1 1 calc R . .
O3 O 0.6913(3) 0.33441(17) 0.85662(14) 0.0652(8) Uani 1 1 d . . .
C3 C 0.5589(4) 0.1597(2) 0.51260(18) 0.0510(9) Uani 1 1 d . . .
O4 O 0.8909(3) 0.28083(19) 0.89111(15) 0.0707(8) Uani 1 1 d . . .
C4 C 0.5159(4) 0.2206(3) 0.5569(2) 0.0597(11) Uani 1 1 d . . .
O5 O 1.0398(2) -0.01345(19) 0.67499(13) 0.0662(8) Uani 1 1 d . . .
C5 C 0.6013(4) 0.2749(2) 0.5979(2) 0.0573(10) Uani 1 1 d . . .
H5 H 0.5758 0.3173 0.6288 0.069 Uiso 1 1 calc R . .
O6 O 0.9117(3) -0.06495(19) 0.56040(15) 0.0695(8) Uani 1 1 d . . .
C6 C 0.7207(4) 0.2701(2) 0.59586(19) 0.0526(10) Uani 1 1 d . . .
O7 O 0.4525(3) 0.1691(2) 0.40230(16) 0.0853(11) Uani 1 1 d . . .
C7 C 0.8065(4) 0.3289(3) 0.6440(2) 0.0577(10) Uani 1 1 d . . .
H7A H 0.8817 0.3338 0.6244 0.069 Uiso 1 1 calc R . .
H7B H 0.7743 0.3796 0.6527 0.069 Uiso 1 1 calc R . .
O8 O 0.6339(3) 0.20969(18) 0.83977(16) 0.0692(8) Uani 1 1 d . . .
C8 C 0.8319(3) 0.3103(3) 0.70635(19) 0.0564(10) Uani 1 1 d . . .
O9 O 1.1776(3) -0.04120(18) 0.60574(14) 0.0655(8) Uani 1 1 d . . .
C9 C 0.7532(4) 0.3271(2) 0.75154(19) 0.0546(10) Uani 1 1 d . . .
H9 H 0.6821 0.3474 0.7411 0.066 Uiso 1 1 calc R . .
O10 O -0.1012(3) 0.08235(19) 0.05343(13) 0.0680(8) Uani 1 1 d . . .
C10 C 0.7745(4) 0.3155(2) 0.8113(2) 0.0576(11) Uani 1 1 d . . .
O11 O 1.6862(7) -0.3953(4) 0.5292(4) 0.088(2) Uiso 0.50 1 d P . .
C11 C 0.8772(4) 0.2888(3) 0.8296(2) 0.0596(11) Uani 1 1 d . . .
O12 O 1.3714(12) -0.5343(7) 0.4806(6) 0.142(4) Uiso 0.50 1 d P . 1
C12 C 0.9573(4) 0.2716(3) 0.7858(2) 0.0608(11) Uani 1 1 d . . .
H12 H 1.0294 0.2530 0.7974 0.073 Uiso 1 1 calc R . .
O13 O 1.5077(6) -0.5459(3) 0.5733(3) 0.162(2) Uani 1 1 d D . .
C13 C 0.9340(4) 0.2812(2) 0.7237(2) 0.0587(11) Uani 1 1 d . . .
O14 O 1.6570(6) -0.4861(3) 0.6201(3) 0.0680(16) Uani 0.50 1 d PD . .
C14 C 1.0253(4) 0.2523(3) 0.6757(2) 0.0605(11) Uani 1 1 d . . .
H14A H 1.0269 0.2828 0.6436 0.073 Uiso 1 1 calc R . .
H14B H 1.1052 0.2599 0.6999 0.073 Uiso 1 1 calc R . .
O15 O 1.5668(9) -0.5530(4) 0.6796(4) 0.111(3) Uani 0.50 1 d P . .
C15 C 0.9954(3) 0.1697(3) 0.6411(2) 0.0575(11) Uani 1 1 d . . .
C16 C 1.0315(4) 0.1164(3) 0.6708(2) 0.0674(13) Uani 1 1 d . . .
H16 H 1.0771 0.1334 0.7121 0.081 Uiso 1 1 calc R . .
C17 C 1.0040(4) 0.0392(3) 0.6428(2) 0.0635(12) Uani 1 1 d . . .
C18 C 0.9362(4) 0.0136(3) 0.5837(2) 0.0585(11) Uani 1 1 d . . .
C19 C 0.9030(3) 0.0647(3) 0.5527(2) 0.0554(10) Uani 1 1 d . . .
H19 H 0.8602 0.0464 0.5107 0.066 Uiso 1 1 calc R . .
C20 C 0.9287(3) 0.1430(3) 0.57970(19) 0.0584(11) Uani 1 1 d . . .
C21 C 0.8872(3) 0.1975(3) 0.54378(19) 0.0553(10) Uani 1 1 d . . .
H21A H 0.9348 0.2483 0.5615 0.066 Uiso 1 1 calc R . .
H21B H 0.8999 0.1778 0.4973 0.066 Uiso 1 1 calc R . .
C22 C 0.4359(4) 0.1104(3) 0.41543(19) 0.0556(10) Uani 1 1 d . . .
C23 C 0.3718(4) 0.0397(2) 0.37219(19) 0.0543(10) Uani 1 1 d . . .
C24 C 0.3712(4) -0.0304(2) 0.38555(19) 0.0530(10) Uani 1 1 d . . .
H24 H 0.4101 -0.0337 0.4255 0.064 Uiso 1 1 calc R . .
C25 C 0.3150(4) -0.0955(2) 0.34178(19) 0.0565(10) Uani 1 1 d . . .
H25 H 0.3146 -0.1439 0.3513 0.068 Uiso 1 1 calc R . .
C26 C 0.2594(4) -0.0908(3) 0.28440(19) 0.0543(10) Uani 1 1 d . . .
H26 H 0.2213 -0.1366 0.2542 0.065 Uiso 1 1 calc R . .
C27 C 0.2569(3) -0.0232(3) 0.26919(18) 0.0516(10) Uani 1 1 d . . .
C28 C 0.3166(3) 0.0441(3) 0.31407(19) 0.0542(10) Uani 1 1 d . . .
H28 H 0.3185 0.0922 0.3040 0.065 Uiso 1 1 calc R . .
C29 C 0.2004(4) -0.0161(2) 0.20844(19) 0.0556(10) Uani 1 1 d . . .
C30 C 0.1917(4) -0.0764(3) 0.1517(2) 0.0638(12) Uani 1 1 d . . .
H30 H 0.2213 -0.1238 0.1525 0.077 Uiso 1 1 calc R . .
C31 C 0.1406(5) -0.0674(3) 0.0948(2) 0.0737(13) Uani 1 1 d . . .
H31 H 0.1394 -0.1084 0.0561 0.088 Uiso 1 1 calc R . .
C32 C 0.1023(4) 0.0521(3) 0.1448(2) 0.0659(12) Uani 1 1 d . . .
H32 H 0.0692 0.0982 0.1430 0.079 Uiso 1 1 calc R . .
C33 C 0.1559(4) 0.0493(3) 0.2029(2) 0.0672(12) Uani 1 1 d . . .
H33 H 0.1622 0.0933 0.2397 0.081 Uiso 1 1 calc R . .
C34 C 0.3567(4) 0.2872(3) 0.5983(3) 0.0858(16) Uani 1 1 d . . .
H34A H 0.3799 0.2889 0.6438 0.129 Uiso 1 1 calc R . .
H34B H 0.2702 0.2841 0.5907 0.129 Uiso 1 1 calc R . .
H34C H 0.3919 0.3341 0.5894 0.129 Uiso 1 1 calc R . .
C35 C 0.6250(4) 0.2747(3) 0.8663(2) 0.0612(11) Uani 1 1 d . . .
C36 C 0.5360(4) 0.3011(3) 0.9125(3) 0.0757(14) Uani 1 1 d . . .
C37 C 0.5271(6) 0.3780(3) 0.9421(3) 0.110(2) Uani 1 1 d . . .
H37 H 0.5809 0.4174 0.9353 0.132 Uiso 1 1 calc R . .
C38 C 0.4405(7) 0.3955(4) 0.9805(4) 0.152(4) Uani 1 1 d . . .
H38 H 0.4311 0.4483 0.9997 0.183 Uiso 1 1 calc R . .
C39 C 0.3661(8) 0.3408(4) 0.9931(4) 0.164(4) Uani 1 1 d . . .
H39 H 0.3111 0.3554 1.0241 0.196 Uiso 1 1 calc R . .
C40 C 0.3688(5) 0.2648(3) 0.9617(3) 0.0868(17) Uani 1 1 d . . .
C41 C 0.4555(4) 0.2453(3) 0.9221(2) 0.0665(12) Uani 1 1 d . . .
H41 H 0.4606 0.1925 0.9007 0.080 Uiso 1 1 calc R . .
C42 C 0.2830(5) 0.2060(3) 0.9716(3) 0.0807(15) Uani 1 1 d . . .
C43 C 0.2400(6) 0.1419(3) 0.9217(3) 0.0916(17) Uani 1 1 d . . .
H43 H 0.2652 0.1354 0.8795 0.110 Uiso 1 1 calc R . .
C44 C 0.1612(5) 0.0878(3) 0.9331(3) 0.0782(14) Uani 1 1 d . . .
H44 H 0.1314 0.0449 0.8973 0.094 Uiso 1 1 calc R . .
C45 C 0.1573(7) 0.1551(4) 1.0332(3) 0.114(2) Uani 1 1 d . . .
H45 H 0.1224 0.1644 1.0731 0.137 Uiso 1 1 calc R . .
C46 C 0.2399(7) 0.2120(3) 1.0269(3) 0.113(2) Uani 1 1 d . . .
H46 H 0.2653 0.2556 1.0629 0.135 Uiso 1 1 calc R . .
C47 C 1.0014(5) 0.2602(4) 0.9115(3) 0.0910(16) Uani 1 1 d . . .
H47A H 1.0100 0.2070 0.8871 0.136 Uiso 1 1 calc R . .
H47B H 1.0059 0.2640 0.9582 0.136 Uiso 1 1 calc R . .
H47C H 1.0651 0.2952 0.9036 0.136 Uiso 1 1 calc R . .
C48 C 1.1281(4) -0.0545(3) 0.6492(2) 0.0662(12) Uani 1 1 d . . .
C49 C 1.1492(5) -0.1162(4) 0.6780(3) 0.0897(18) Uani 1 1 d . . .
C50 C 1.1073(6) -0.1204(5) 0.7367(3) 0.138(3) Uani 1 1 d . . .
H50 H 1.0425 -0.0927 0.7511 0.165 Uiso 1 1 calc R A 1
C58 C 1.3870(6) -0.3609(4) 0.5409(4) 0.0994(18) Uani 1 1 d . . .
H58 H 1.3800 -0.3795 0.4947 0.119 Uiso 1 1 calc R . 1
C59 C 1.3336(6) -0.3022(3) 0.5770(3) 0.0929(18) Uani 1 1 d . . .
H59 H 1.2975 -0.2715 0.5528 0.111 Uiso 1 1 calc R B 1
C60 C 0.8313(4) -0.0928(3) 0.5021(2) 0.0660(12) Uani 1 1 d . . .
H60A H 0.7544 -0.0732 0.5100 0.099 Uiso 1 1 calc R . .
H60B H 0.8213 -0.1494 0.4894 0.099 Uiso 1 1 calc R . .
H60C H 0.8633 -0.0749 0.4669 0.099 Uiso 1 1 calc R . .
N3A N 1.4520(8) -0.3877(5) 0.5839(4) 0.076(2) Uiso 0.50 1 d P . 1
C51A C 1.1532(11) -0.1605(7) 0.7720(6) 0.086(3) Uiso 0.50 1 d P . 1
H51A H 1.1462 -0.1492 0.8175 0.103 Uiso 0.50 1 calc PR . 1
C52A C 1.2107(12) -0.2185(8) 0.7416(6) 0.092(3) Uiso 0.50 1 d P . 1
H52A H 1.2246 -0.2600 0.7597 0.110 Uiso 0.50 1 calc PR . 1
C53A C 1.2502(9) -0.2161(6) 0.6813(5) 0.069(2) Uiso 0.50 1 d P . 1
C54A C 1.2222(9) -0.1552(6) 0.6565(5) 0.061(2) Uiso 0.50 1 d P . 1
H54A H 1.2624 -0.1451 0.6219 0.073 Uiso 0.50 1 calc PR . 1
C55A C 1.3215(9) -0.2769(6) 0.6494(5) 0.071(2) Uiso 0.50 1 d P . 1
C56A C 1.3982(12) -0.3100(7) 0.6795(7) 0.102(4) Uiso 0.50 1 d P . 1
H56A H 1.4101 -0.2943 0.7258 0.123 Uiso 0.50 1 calc PR . 1
C57A C 1.4628(12) -0.3680(8) 0.6452(7) 0.106(4) Uiso 0.50 1 d P . 1
H57A H 1.5149 -0.3923 0.6683 0.127 Uiso 0.50 1 calc PR . 1
N3B N 1.3674(6) -0.4380(4) 0.5298(3) 0.0611(18) Uiso 0.50 1 d P . 2
C51B C 1.1130(11) -0.2023(7) 0.7514(6) 0.083(3) Uiso 0.50 1 d P . 2
H51B H 1.0799 -0.2111 0.7885 0.100 Uiso 0.50 1 calc PR . 2
C52B C 1.1673(10) -0.2623(7) 0.7095(6) 0.084(3) Uiso 0.50 1 d P . 2
H52B H 1.1748 -0.3090 0.7211 0.101 Uiso 0.50 1 calc PR . 2
C53B C 1.2087(9) -0.2550(6) 0.6535(5) 0.062(2) Uiso 0.50 1 d P . 2
C54B C 1.1943(7) -0.1905(5) 0.6359(4) 0.0434(17) Uiso 0.50 1 d P . 2
H54B H 1.2133 -0.1901 0.5936 0.052 Uiso 0.50 1 calc PR . 2
C55B C 1.2721(9) -0.3159(5) 0.6130(5) 0.061(2) Uiso 0.50 1 d P . 2
C56B C 1.2381(10) -0.3937(6) 0.6110(5) 0.086(3) Uiso 0.50 1 d P . 2
H56B H 1.1788 -0.4072 0.6360 0.103 Uiso 0.50 1 calc PR . 2
C57B C 1.2965(7) -0.4488(5) 0.5705(4) 0.080(3) Uiso 0.50 1 d P . 2
H57B H 1.2821 -0.5003 0.5733 0.096 Uiso 0.50 1 calc PR . 2
N4 N 1.5641(7) -0.5271(5) 0.6298(4) 0.130(4) Uiso 0.50 1 d PRD . .
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'
Co Co 0.3494 0.9721 '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'
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
O12 Co1 Co1 120.7(7) 2_846 2_846
O12 Co1 O13 117.5(7) 2_846 .
Co1 Co1 O13 86.1(2) 2_846 .
O12 Co1 O11 32.6(7) 2_846 .
Co1 Co1 O11 133.7(3) 2_846 .
O13 Co1 O11 135.7(3) . .
O12 Co1 N3B 58.3(7) 2_846 2_846
Co1 Co1 N3B 72.2(2) 2_846 2_846
O13 Co1 N3B 85.3(3) . 2_846
O11 Co1 N3B 89.7(3) . 2_846
O12 Co1 N3A 122.6(8) 2_846 .
Co1 Co1 N3A 106.9(3) 2_846 .
O13 Co1 N3A 94.4(3) . .
O11 Co1 N3A 91.2(3) . .
N3B Co1 N3A 179.0(3) 2_846 .
O12 Co1 N3B 149.4(7) 2_846 .
Co1 Co1 N3B 66.5(2) 2_846 .
O13 Co1 N3B 91.8(3) . .
O11 Co1 N3B 119.0(3) . .
N3B Co1 N3B 138.62(16) 2_846 .
N3A Co1 N3B 40.5(3) . .
O12 Co1 O12 143.7(5) 2_846 .
Co1 Co1 O12 22.9(3) 2_846 .
O13 Co1 O12 75.1(4) . .
O11 Co1 O12 149.1(4) . .
N3B Co1 O12 91.6(4) 2_846 .
N3A Co1 O12 87.5(4) . .
N3B Co1 O12 48.3(4) . .
O12 Co1 O14 74.1(7) 2_846 .
Co1 Co1 O14 138.06(19) 2_846 .
O13 Co1 O14 54.6(3) . .
O11 Co1 O14 81.4(3) . .
N3B Co1 O14 88.9(2) 2_846 .
N3A Co1 O14 91.6(3) . .
N3B Co1 O14 122.3(2) . .
O12 Co1 O14 129.5(4) . .
O12 Co1 O13 87.8(7) 2_846 2_846
Co1 Co1 O13 53.4(2) 2_846 2_846
O13 Co1 O13 139.48(15) . 2_846
O11 Co1 O13 82.7(3) . 2_846
N3B Co1 O13 82.4(2) 2_846 2_846
N3A Co1 O13 97.4(3) . 2_846
N3B Co1 O13 73.4(2) . 2_846
O12 Co1 O13 66.8(4) . 2_846
O14 Co1 O13 161.9(2) . 2_846
C22 O1 C3 115.3(3) . .
C31 N1 C32 116.4(4) . .
C31 N1 Co2 120.3(3) . .
C32 N1 Co2 123.2(3) . .
C2 C1 C6 116.5(4) . .
C2 C1 C21 120.5(4) . .
C6 C1 C21 123.0(4) . .
O10 Co2 O10 180.0(3) 2 .
O10 Co2 N2 90.18(14) 2 2_556
O10 Co2 N2 89.82(14) . 2_556
O10 Co2 N2 89.82(14) 2 1_554
O10 Co2 N2 90.18(14) . 1_554
N2 Co2 N2 180.0(2) 2_556 1_554
O10 Co2 N1 90.97(12) 2 .
O10 Co2 N1 89.03(12) . .
N2 Co2 N1 86.70(14) 2_556 .
N2 Co2 N1 93.30(14) 1_554 .
O10 Co2 N1 89.03(12) 2 2
O10 Co2 N1 90.97(12) . 2
N2 Co2 N1 93.30(14) 2_556 2
N2 Co2 N1 86.70(14) 1_554 2
N1 Co2 N1 180.00(9) . 2
C4 O2 C34 116.3(4) . .
C45 N2 C44 112.5(5) . .
C45 N2 Co2 126.5(3) . 1_556
C44 N2 Co2 120.6(4) . 1_556
C3 C2 C1 122.5(4) . .
C3 C2 H2 118.7 . .
C1 C2 H2 118.7 . .
C35 O3 C10 116.0(3) . .
C2 C3 C4 122.8(4) . .
C2 C3 O1 119.1(4) . .
C4 C3 O1 117.9(3) . .
C11 O4 C47 116.5(4) . .
O2 C4 C5 126.5(4) . .
O2 C4 C3 117.7(4) . .
C5 C4 C3 115.8(4) . .
C48 O5 C17 114.8(3) . .
C6 C5 C4 123.1(4) . .
C6 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
C18 O6 C60 116.3(4) . .
C5 C6 C1 119.3(4) . .
C5 C6 C7 119.6(4) . .
C1 C6 C7 121.1(4) . .
C8 C7 C6 113.7(4) . .
C8 C7 H7A 108.8 . .
C6 C7 H7A 108.8 . .
C8 C7 H7B 108.8 . .
C6 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
C9 C8 C13 117.4(4) . .
C9 C8 C7 118.3(4) . .
C13 C8 C7 124.2(4) . .
C10 C9 C8 121.3(4) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C9 C10 C11 121.7(4) . .
C9 C10 O3 119.3(4) . .
C11 C10 O3 118.9(4) . .
O12 O11 Co1 23.5(6) 2_846 .
C12 C11 O4 124.6(4) . .
C12 C11 C10 118.4(4) . .
O4 C11 C10 117.0(4) . .
Co1 O12 O11 123.9(12) 2_846 2_846
Co1 O12 Co1 36.3(5) 2_846 .
O11 O12 Co1 136.5(8) 2_846 .
C11 C12 C13 120.0(4) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
N4 O13 Co1 112.1(6) . .
N4 O13 Co1 152.6(6) . 2_846
Co1 O13 Co1 40.52(15) . 2_846
C8 C13 C12 121.1(4) . .
C8 C13 C14 123.1(4) . .
C12 C13 C14 115.6(4) . .
N4 O14 Co1 86.7(5) . .
C15 C14 C13 111.0(3) . .
C15 C14 H14A 109.4 . .
C13 C14 H14A 109.4 . .
C15 C14 H14B 109.4 . .
C13 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C16 C15 C20 118.1(4) . .
C16 C15 C14 118.3(4) . .
C20 C15 C14 123.6(4) . .
C15 C16 C17 121.7(4) . .
C15 C16 H16 119.1 . .
C17 C16 H16 119.1 . .
C16 C17 C18 119.9(5) . .
C16 C17 O5 120.2(4) . .
C18 C17 O5 119.8(5) . .
C19 C18 O6 125.3(4) . .
C19 C18 C17 119.4(5) . .
O6 C18 C17 115.3(4) . .
C18 C19 C20 122.2(4) . .
C18 C19 H19 118.9 . .
C20 C19 H19 118.9 . .
C19 C20 C15 118.7(4) . .
C19 C20 C21 120.0(4) . .
C15 C20 C21 121.3(4) . .
C1 C21 C20 111.9(3) . .
C1 C21 H21A 109.2 . .
C20 C21 H21A 109.2 . .
C1 C21 H21B 109.2 . .
C20 C21 H21B 109.2 . .
H21A C21 H21B 107.9 . .
O7 C22 O1 123.3(4) . .
O7 C22 C23 125.2(4) . .
O1 C22 C23 111.5(4) . .
C24 C23 C28 119.6(4) . .
C24 C23 C22 122.8(4) . .
C28 C23 C22 117.4(4) . .
C25 C24 C23 120.4(4) . .
C25 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C26 C25 C24 119.7(4) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C27 C26 C25 122.0(4) . .
C27 C26 H26 119.0 . .
C25 C26 H26 119.0 . .
C26 C27 C28 118.2(4) . .
C26 C27 C29 123.6(4) . .
C28 C27 C29 118.2(4) . .
C23 C28 C27 119.9(4) . .
C23 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C33 C29 C30 116.1(4) . .
C33 C29 C27 122.6(4) . .
C30 C29 C27 121.2(4) . .
C31 C30 C29 119.9(4) . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
N1 C31 C30 123.1(5) . .
N1 C31 H31 118.4 . .
C30 C31 H31 118.4 . .
N1 C32 C33 124.3(4) . .
N1 C32 H32 117.8 . .
C33 C32 H32 117.8 . .
C29 C33 C32 119.9(4) . .
C29 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
O2 C34 H34A 109.5 . .
O2 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
O2 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O8 C35 O3 123.8(4) . .
O8 C35 C36 124.5(4) . .
O3 C35 C36 111.6(4) . .
C37 C36 C41 119.8(4) . .
C37 C36 C35 122.9(5) . .
C41 C36 C35 117.2(4) . .
C38 C37 C36 117.9(5) . .
C38 C37 H37 121.0 . .
C36 C37 H37 121.0 . .
C37 C38 C39 122.3(6) . .
C37 C38 H38 118.9 . .
C39 C38 H38 118.9 . .
C38 C39 C40 120.7(5) . .
C38 C39 H39 119.6 . .
C40 C39 H39 119.6 . .
C41 C40 C39 118.1(5) . .
C41 C40 C42 121.0(5) . .
C39 C40 C42 120.9(5) . .
C40 C41 C36 120.9(5) . .
C40 C41 H41 119.6 . .
C36 C41 H41 119.6 . .
C46 C42 C43 116.2(5) . .
C46 C42 C40 122.5(5) . .
C43 C42 C40 121.3(5) . .
C44 C43 C42 119.5(5) . .
C44 C43 H43 120.2 . .
C42 C43 H43 120.2 . .
N2 C44 C43 125.1(5) . .
N2 C44 H44 117.4 . .
C43 C44 H44 117.4 . .
N2 C45 C46 125.9(5) . .
N2 C45 H45 117.0 . .
C46 C45 H45 117.0 . .
C42 C46 C45 120.0(6) . .
C42 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
O4 C47 H47A 109.5 . .
O4 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
O4 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O9 C48 O5 122.2(4) . .
O9 C48 C49 125.3(4) . .
O5 C48 C49 112.5(4) . .
C54A C49 C50 119.8(7) . .
C54A C49 C48 115.7(6) . .
C50 C49 C48 123.0(5) . .
C54A C49 C54B 25.5(5) . .
C50 C49 C54B 116.7(6) . .
C48 C49 C54B 118.8(5) . .
C51A C50 C49 122.6(7) . .
C51A C50 C51B 31.6(6) . .
C49 C50 C51B 114.7(7) . .
C51A C50 H50 118.7 . .
C49 C50 H50 118.7 . .
C51B C50 H50 116.8 . .
N3A C58 N3B 67.1(5) . .
N3A C58 C59 105.8(7) . .
N3B C58 C59 131.9(6) . .
N3A C58 H58 127.1 . .
N3B C58 H58 76.7 . .
C59 C58 H58 127.1 . .
C55B C59 C58 117.7(7) . .
C55B C59 C55A 41.1(6) . .
C58 C59 C55A 131.2(6) . .
C55B C59 H59 110.4 . .
C58 C59 H59 114.4 . .
C55A C59 H59 114.4 . .
O6 C60 H60A 109.5 . .
O6 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
O6 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C57A N3A C58 130.8(10) . .
C57A N3A Co1 123.5(9) . .
C58 N3A Co1 105.7(6) . .
C50 C51A C52A 116.5(12) . .
C50 C51A H51A 121.8 . .
C52A C51A H51A 121.8 . .
C51A C52A C53A 117.4(11) . .
C51A C52A H52A 121.3 . .
C53A C52A H52A 121.3 . .
C54A C53A C52A 118.1(10) . .
C54A C53A C55A 123.9(9) . .
C52A C53A C55A 118.0(9) . .
C49 C54A C53A 120.3(9) . .
C49 C54A H54A 119.8 . .
C53A C54A H54A 119.8 . .
C56A C55A C53A 125.6(10) . .
C56A C55A C59 108.6(9) . .
C53A C55A C59 125.2(8) . .
C55A C56A C57A 121.9(13) . .
C55A C56A H56A 119.0 . .
C57A C56A H56A 119.0 . .
N3A C57A C56A 120.2(13) . .
N3A C57A H57A 119.9 . .
C56A C57A H57A 119.9 . .
C57B N3B C58 105.8(7) . .
C57B N3B Co1 123.9(6) . 2_846
C58 N3B Co1 129.3(5) . 2_846
C57B N3B Co1 124.1(6) . .
C58 N3B Co1 103.4(5) . .
Co1 N3B Co1 41.38(16) 2_846 .
C52B C51B C50 120.6(10) . .
C52B C51B H51B 119.7 . .
C50 C51B H51B 119.7 . .
C53B C52B C51B 122.3(11) . .
C53B C52B H52B 118.9 . .
C51B C52B H52B 118.9 . .
C54B C53B C52B 118.8(9) . .
C54B C53B C55B 119.8(8) . .
C52B C53B C55B 121.3(9) . .
C53B C54B C49 126.2(7) . .
C53B C54B H54B 116.9 . .
C49 C54B H54B 116.9 . .
C59 C55B C56B 120.1(9) . .
C59 C55B C53B 120.9(9) . .
C56B C55B C53B 118.0(9) . .
C57B C56B C55B 116.0(10) . .
C57B C56B H56B 122.0 . .
C55B C56B H56B 122.0 . .
N3B C57B C56B 127.0(9) . .
N3B C57B H57B 116.5 . .
C56B C57B H57B 116.5 . .
O13 N4 O15 136.4(9) . .
O13 N4 O14 100.4(7) . .
O15 N4 O14 119.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O12 0.993(13) 2_846
Co1 Co1 1.508(4) 2_846
Co1 O13 1.864(6) .
Co1 O11 2.065(8) .
Co1 N3B 2.091(7) 2_846
Co1 N3A 2.126(8) .
Co1 N3B 2.171(7) .
Co1 O12 2.188(14) .
Co1 O14 2.348(7) .
Co1 O13 2.315(6) 2_846
O1 C22 1.346(5) .
O1 C3 1.410(5) .
N1 C31 1.311(6) .
N1 C32 1.315(6) .
N1 Co2 2.165(4) .
C1 C2 1.393(5) .
C1 C6 1.428(5) .
C1 C21 1.474(5) .
Co2 O10 2.101(3) 2
Co2 O10 2.101(3) .
Co2 N2 2.132(4) 2_556
Co2 N2 2.132(4) 1_554
Co2 N1 2.165(4) 2
O2 C4 1.344(5) .
O2 C34 1.428(5) .
N2 C45 1.295(7) .
N2 C44 1.313(6) .
N2 Co2 2.132(4) 1_556
C2 C3 1.323(5) .
C2 H2 0.9500 .
O3 C35 1.339(5) .
O3 C10 1.405(5) .
C3 C4 1.395(6) .
O4 C11 1.360(5) .
O4 C47 1.408(6) .
C4 C5 1.389(6) .
O5 C48 1.361(5) .
O5 C17 1.384(5) .
C5 C6 1.371(5) .
C5 H5 0.9500 .
O6 C18 1.370(5) .
O6 C60 1.435(5) .
C6 C7 1.494(6) .
O7 C22 1.173(5) .
C7 C8 1.475(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
O8 C35 1.176(5) .
C8 C9 1.362(5) .
C8 C13 1.377(6) .
O9 C48 1.193(5) .
C9 C10 1.358(6) .
C9 H9 0.9500 .
C10 C11 1.367(6) .
O11 O12 1.340(13) 2_846
C11 C12 1.353(6) .
O12 Co1 0.993(13) 2_846
O12 O11 1.340(13) 2_846
C12 C13 1.394(6) .
C12 H12 0.9500 .
O13 N4 1.271(9) .
O13 Co1 2.315(6) 2_846
C13 C14 1.542(5) .
O14 N4 1.306(9) .
C14 C15 1.476(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
O15 N4 1.274(10) .
C15 C16 1.361(6) .
C15 C20 1.406(6) .
C16 C17 1.362(7) .
C16 H16 0.9500 .
C17 C18 1.373(6) .
C18 C19 1.333(6) .
C19 C20 1.375(6) .
C19 H19 0.9500 .
C20 C21 1.486(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.461(6) .
C23 C24 1.370(6) .
C23 C28 1.373(6) .
C24 C25 1.366(6) .
C24 H24 0.9500 .
C25 C26 1.363(6) .
C25 H25 0.9500 .
C26 C27 1.349(6) .
C26 H26 0.9500 .
C27 C28 1.414(6) .
C27 C29 1.446(5) .
C28 H28 0.9500 .
C29 C33 1.352(6) .
C29 C30 1.387(6) .
C30 C31 1.364(6) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C33 1.357(6) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.488(6) .
C36 C37 1.380(7) .
C36 C41 1.376(7) .
C37 C38 1.337(7) .
C37 H37 0.9500 .
C38 C39 1.347(9) .
C38 H38 0.9500 .
C39 C40 1.361(8) .
C39 H39 0.9500 .
C40 C41 1.359(6) .
C40 C42 1.455(7) .
C41 H41 0.9500 .
C42 C46 1.299(7) .
C42 C43 1.373(7) .
C43 C44 1.358(7) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C46 1.379(8) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49 1.438(7) .
C49 C54A 1.173(10) .
C49 C50 1.399(7) .
C49 C54B 1.553(10) .
C50 C51A 1.288(13) .
C50 C51B 1.599(14) .
C50 H50 0.9500 .
C58 N3A 1.347(10) .
C58 N3B 1.345(9) .
C58 C59 1.353(8) .
C58 H58 0.9500 .
C59 C55B 1.142(10) .
C59 C55A 1.515(12) .
C59 H59 0.9500 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
N3A C57A 1.257(14) .
C51A C52A 1.327(17) .
C51A H51A 0.9500 .
C52A C53A 1.412(15) .
C52A H52A 0.9500 .
C53A C54A 1.393(13) .
C53A C55A 1.468(14) .
C54A H54A 0.9500 .
C55A C56A 1.317(15) .
C56A C57A 1.404(17) .
C56A H56A 0.9500 .
C57A H57A 0.9500 .
N3B C57B 1.277(10) .
N3B Co1 2.091(7) 2_846
C51B C52B 1.427(16) .
C51B H51B 0.9500 .
C52B C53B 1.358(13) .
C52B H52B 0.9500 .
C53B C54B 1.335(11) .
C53B C55B 1.481(13) .
C54B H54B 0.9500 .
C55B C56B 1.417(14) .
C56B C57B 1.386(13) .
C56B H56B 0.9500 .
C57B H57B 0.9500 .
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 -0.114 0.348 0.085 1963 656 ' '
