#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:02:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179948 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/43/7024344.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_7024344
loop_
_publ_author_name
'Shuvaev, Konstantin V.'
'Dawe, Louise N.'
'Thompson, Laurence K.'
_publ_section_title
;
 Formation of unusual molecular rectangles and squares containing low spin
 and high spin Co(ii) and Fe(ii) centers
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4768
_journal_paper_doi               10.1039/b915595c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'C60 H58 Co4 N24 O4, 2 (C F3 O3 S), 5 (C H4 O)'
_chemical_formula_sum            'C67 H78 Co4 F6 N24 O15 S2'
_chemical_formula_weight         1873.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.532(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.230(9)
_cell_length_b                   11.985(4)
_cell_length_c                   27.967(10)
_cell_measurement_reflns_used    16625
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.6790
_cell_measurement_theta_min      2.5307
_cell_volume                     8222(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53299
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.9686
_exptl_absorpt_correction_T_min  0.8975
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(T. Higashi, 2000)'
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3848
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
The Platon Squeeze procedure was applied to recover 412 electrons per
unit cell in two voids (total volume 1972 A3); that is 103 electrons
per formula unit. Disordered solvent lattice methanol molecules were
present prior to the application of Squeeze, however, a satisfactory
point atom model could not be achieved. The application of Squeeze gave
a good improvement in the data statistics and allowed for a
full anisotropic refinement of the structure.
PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_refine_diff_density_max         1.680
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0679
_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)+(0.0951P)²+26.2140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.1931
_reflns_number_gt                7695
_reflns_number_total             8511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915595c.txt
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' 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 
;
_cod_database_code               7024344
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.31623(2) 0.85134(4) 0.099240(17) 0.03201(16) Uani 1 1 d .
Co2 Co 0.35344(2) 0.60161(4) 0.029279(18) 0.03322(16) Uani 1 1 d .
S1 S 0.12278(4) 0.84224(9) 0.18977(4) 0.0432(3) Uani 1 1 d .
F1 F 0.04817(13) 0.7321(3) 0.22228(10) 0.0662(8) Uani 1 1 d .
F2 F 0.09120(15) 0.6342(3) 0.17940(13) 0.0743(9) Uani 1 1 d .
F3 F 0.03042(12) 0.7510(3) 0.14399(10) 0.0658(8) Uani 1 1 d .
O1 O 0.35814(11) 0.7609(2) 0.06513(9) 0.0355(6) Uani 1 1 d .
O2 O 0.30540(14) 0.9584(3) 0.04877(11) 0.0478(7) Uani 1 1 d .
O3 O 0.14038(15) 0.8304(3) 0.14436(13) 0.0600(9) Uani 1 1 d .
O4 O 0.09441(13) 0.9438(3) 0.19440(11) 0.0501(7) Uani 1 1 d .
O5 O 0.16204(15) 0.8110(3) 0.23383(13) 0.0624(9) Uani 1 1 d .
N1 N 0.29256(13) 0.9560(3) 0.14161(11) 0.0348(7) Uani 1 1 d .
N2 N 0.38485(14) 0.9111(3) 0.12717(13) 0.0402(7) Uani 1 1 d .
N3 N 0.42700(14) 0.8781(3) 0.10863(14) 0.0441(8) Uani 1 1 d .
N4 N 0.44464(14) 0.7655(3) 0.04838(13) 0.0431(8) Uani 1 1 d .
N5 N 0.42272(14) 0.6768(3) 0.01929(12) 0.0381(7) Uani 1 1 d .
N6 N 0.37896(13) 0.4978(3) -0.02319(12) 0.0375(7) Uani 1 1 d .
N7 N 0.31189(14) 0.7312(3) 0.14295(12) 0.0390(7) Uani 1 1 d .
N8 N 0.24754(14) 0.8016(3) 0.06569(12) 0.0392(7) Uani 1 1 d .
N9 N 0.22387(16) 0.8633(4) 0.02477(13) 0.0548(11) Uani 1 1 d .
N10 N 0.24946(19) 1.0319(4) -0.01902(19) 0.0683(13) Uani 1 1 d .
N11 N 0.20239(19) 1.0083(4) -0.04472(19) 0.0730(14) Uani 1 1 d .
N12 N 0.10664(18) 0.9771(4) -0.09751(14) 0.0574(11) Uani 1 1 d .
C1 C 0.24204(16) 0.9734(3) 0.14686(14) 0.0381(8) Uani 1 1 d .
H1 H 0.2131 0.9295 0.1282 0.046 Uiso 1 1 calc R
C2 C 0.23038(18) 1.0535(4) 0.17858(15) 0.0439(9) Uani 1 1 d .
H2 H 0.1940 1.0654 0.1815 0.053 Uiso 1 1 calc R
C3 C 0.27299(19) 1.1156(4) 0.20596(16) 0.0466(10) Uani 1 1 d .
H3 H 0.2662 1.1710 0.2281 0.056 Uiso 1 1 calc R
C4 C 0.32516(18) 1.0971(3) 0.20104(15) 0.0425(9) Uani 1 1 d .
H4 H 0.3546 1.1392 0.2200 0.051 Uiso 1 1 calc R
C5 C 0.33491(17) 1.0170(3) 0.16846(14) 0.0384(8) Uani 1 1 d .
C6 C 0.38805(17) 0.9917(4) 0.15917(16) 0.0437(9) Uani 1 1 d .
C7 C 0.43908(19) 1.0522(5) 0.1814(2) 0.0600(13) Uani 1 1 d .
H5 H 0.4304 1.1291 0.1888 0.072 Uiso 1 1 calc R
H6 H 0.4629 1.0528 0.1583 0.072 Uiso 1 1 calc R
H7 H 0.4577 1.0148 0.2119 0.072 Uiso 1 1 calc R
C8 C 0.40936(16) 0.8007(3) 0.07359(14) 0.0378(8) Uani 1 1 d .
C9 C 0.44811(16) 0.6390(4) -0.01259(14) 0.0387(8) Uani 1 1 d .
C10 C 0.49775(18) 0.6921(4) -0.02340(15) 0.0439(9) Uani 1 1 d .
H8 H 0.5188 0.7288 0.0063 0.053 Uiso 1 1 calc R
H9 H 0.4867 0.7476 -0.0496 0.053 Uiso 1 1 calc R
H10 H 0.5202 0.6348 -0.0340 0.053 Uiso 1 1 calc R
C11 C 0.42275(16) 0.5390(3) -0.03842(14) 0.0383(8) Uani 1 1 d .
C12 C 0.44126(18) 0.4882(4) -0.07591(15) 0.0440(9) Uani 1 1 d .
H11 H 0.4711 0.5187 -0.0869 0.053 Uiso 1 1 calc R
C13 C 0.4155(2) 0.3919(4) -0.09722(16) 0.0501(11) Uani 1 1 d .
H12 H 0.4276 0.3560 -0.1230 0.060 Uiso 1 1 calc R
C14 C 0.3724(2) 0.3488(4) -0.08100(16) 0.0494(10) Uani 1 1 d .
H13 H 0.3550 0.2820 -0.0947 0.059 Uiso 1 1 calc R
C15 C 0.35496(18) 0.4050(4) -0.04401(16) 0.0445(9) Uani 1 1 d .
H14 H 0.3247 0.3761 -0.0331 0.053 Uiso 1 1 calc R
C16 C 0.3485(2) 0.6997(4) 0.18317(15) 0.0509(11) Uani 1 1 d .
H15 H 0.3816 0.7401 0.1937 0.061 Uiso 1 1 calc R
C17 C 0.3377(3) 0.6057(5) 0.21016(18) 0.0696(17) Uani 1 1 d .
H16 H 0.3637 0.5817 0.2386 0.084 Uiso 1 1 calc R
C18 C 0.2893(3) 0.5498(5) 0.1947(2) 0.0704(16) Uani 1 1 d .
H17 H 0.2819 0.4870 0.2128 0.084 Uiso 1 1 calc R
C19 C 0.2519(3) 0.5828(4) 0.1540(2) 0.0614(14) Uani 1 1 d .
H18 H 0.2182 0.5445 0.1436 0.074 Uiso 1 1 calc R
C20 C 0.26400(19) 0.6736(4) 0.12786(17) 0.0474(10) Uani 1 1 d .
C21 C 0.22735(17) 0.7157(4) 0.08303(17) 0.0462(10) Uani 1 1 d .
C22 C 0.17264(19) 0.6668(4) 0.0598(2) 0.0597(13) Uani 1 1 d .
H19 H 0.1729 0.5867 0.0669 0.072 Uiso 1 1 calc R
H20 H 0.1647 0.6783 0.0242 0.072 Uiso 1 1 calc R
H21 H 0.1446 0.7035 0.0733 0.072 Uiso 1 1 calc R
C23 C 0.2598(2) 0.9470(4) 0.01951(17) 0.0529(11) Uani 1 1 d .
C24 C 0.1891(3) 1.0841(5) -0.0828(2) 0.0714(18) Uani 1 1 d .
C25 C 0.2217(3) 1.1809(6) -0.0942(2) 0.084(2) Uani 1 1 d .
H22 H 0.2606 1.1643 -0.0831 0.101 Uiso 1 1 calc R
H23 H 0.2130 1.2476 -0.0773 0.101 Uiso 1 1 calc R
H24 H 0.2126 1.1942 -0.1298 0.101 Uiso 1 1 calc R
C26 C 0.1345(2) 1.0587(5) -0.11312(19) 0.0644(15) Uani 1 1 d .
C27 C 0.1126(3) 1.1146(6) -0.1575(2) 0.081(2) Uani 1 1 d .
H25 H 0.1324 1.1732 -0.1682 0.098 Uiso 1 1 calc R
C28 C 0.0629(3) 1.0844(7) -0.1851(2) 0.098(3) Uani 1 1 d .
H26 H 0.0477 1.1219 -0.2150 0.117 Uiso 1 1 calc R
C29 C 0.0351(3) 1.0012(7) -0.1698(2) 0.085(2) Uani 1 1 d .
H27 H 0.0004 0.9794 -0.1890 0.103 Uiso 1 1 calc R
C30 C 0.0578(2) 0.9470(6) -0.12541(18) 0.0673(16) Uani 1 1 d .
H28 H 0.0383 0.8878 -0.1148 0.081 Uiso 1 1 calc R
C31 C 0.0708(2) 0.7345(4) 0.18351(16) 0.0511(11) 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
N8 Co1 N2 173.95(16) . .
N8 Co1 O2 83.44(15) . .
N2 Co1 O2 90.58(15) . .
N8 Co1 N7 83.98(15) . .
N2 Co1 N7 101.99(15) . .
O2 Co1 N7 167.42(15) . .
N8 Co1 N1 97.64(14) . .
N2 Co1 N1 83.28(14) . .
O2 Co1 N1 90.35(14) . .
N7 Co1 N1 91.42(14) . .
N8 Co1 O1 97.15(13) . .
N2 Co1 O1 81.94(13) . .
O2 Co1 O1 90.73(13) . .
N7 Co1 O1 90.74(13) . .
N1 Co1 O1 165.19(12) . .
N5 Co2 N11 164.95(19) . 7_565
N5 Co2 N6 75.99(13) . .
N11 Co2 N6 95.92(15) 7_565 .
N5 Co2 O1 73.51(12) . .
N11 Co2 O1 116.04(14) 7_565 .
N6 Co2 O1 147.86(12) . .
N5 Co2 N12 94.40(16) . 7_565
N11 Co2 N12 74.6(2) 7_565 7_565
N6 Co2 N12 101.52(14) . 7_565
O1 Co2 N12 90.72(14) . 7_565
N5 Co2 N9 117.96(16) . 7_565
N11 Co2 N9 74.1(2) 7_565 7_565
N6 Co2 N9 90.03(13) . 7_565
O1 Co2 N9 95.38(13) . 7_565
N12 Co2 N9 147.49(18) 7_565 7_565
O4 S1 O5 113.7(2) . .
O4 S1 O3 115.1(2) . .
O5 S1 O3 115.8(2) . .
O4 S1 C31 104.3(2) . .
O5 S1 C31 103.5(2) . .
O3 S1 C31 102.0(2) . .
C8 O1 Co1 109.3(2) . .
C8 O1 Co2 110.1(2) . .
Co1 O1 Co2 139.37(14) . .
C23 O2 Co1 111.4(3) . .
C1 N1 C5 120.0(3) . .
C1 N1 Co1 128.0(3) . .
C5 N1 Co1 112.0(3) . .
C6 N2 N3 123.6(3) . .
C6 N2 Co1 118.2(3) . .
N3 N2 Co1 117.7(3) . .
C8 N3 N2 109.0(3) . .
C8 N4 N5 109.5(3) . .
C9 N5 N4 118.9(3) . .
C9 N5 Co2 121.1(3) . .
N4 N5 Co2 119.9(2) . .
C15 N6 C11 118.9(4) . .
C15 N6 Co2 127.4(3) . .
C11 N6 Co2 113.5(3) . .
C16 N7 C20 120.3(4) . .
C16 N7 Co1 128.5(3) . .
C20 N7 Co1 111.2(3) . .
C21 N8 N9 127.4(4) . .
C21 N8 Co1 117.9(3) . .
N9 N8 Co1 114.7(3) . .
N8 N9 C23 108.1(4) . .
N8 N9 Co2 144.4(3) . 7_565
C23 N9 Co2 106.6(3) . 7_565
N11 N10 C23 104.2(4) . .
N10 N11 C24 108.4(5) . .
N10 N11 Co2 128.6(5) . 7_565
C24 N11 Co2 122.1(4) . 7_565
C26 N12 C30 119.2(5) . .
C26 N12 Co2 115.9(4) . 7_565
C30 N12 Co2 124.8(4) . 7_565
N1 C1 C2 122.1(4) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C3 C2 C1 118.3(4) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C4 C3 C2 119.8(4) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 120.0(4) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
N1 C5 C4 119.8(4) . .
N1 C5 C6 115.1(3) . .
C4 C5 C6 125.1(4) . .
N2 C6 C5 111.4(3) . .
N2 C6 C7 123.9(4) . .
C5 C6 C7 124.7(4) . .
C6 C7 H5 109.5 . .
C6 C7 H6 109.5 . .
H5 C7 H6 109.5 . .
C6 C7 H7 109.5 . .
H5 C7 H7 109.5 . .
H6 C7 H7 109.5 . .
N4 C8 O1 122.0(3) . .
N4 C8 N3 117.2(3) . .
O1 C8 N3 120.8(3) . .
N5 C9 C11 113.3(4) . .
N5 C9 C10 124.2(4) . .
C11 C9 C10 122.5(4) . .
C9 C10 H8 109.5 . .
C9 C10 H9 109.5 . .
H8 C10 H9 109.5 . .
C9 C10 H10 109.5 . .
H8 C10 H10 109.5 . .
H9 C10 H10 109.5 . .
N6 C11 C12 121.2(4) . .
N6 C11 C9 115.7(3) . .
C12 C11 C9 123.1(4) . .
C11 C12 C13 118.9(4) . .
C11 C12 H11 120.6 . .
C13 C12 H11 120.6 . .
C14 C13 C12 119.9(4) . .
C14 C13 H12 120.0 . .
C12 C13 H12 120.0 . .
C13 C14 C15 118.5(4) . .
C13 C14 H13 120.8 . .
C15 C14 H13 120.8 . .
N6 C15 C14 122.6(4) . .
N6 C15 H14 118.7 . .
C14 C15 H14 118.7 . .
N7 C16 C17 119.6(5) . .
N7 C16 H15 120.2 . .
C17 C16 H15 120.2 . .
C18 C17 C16 119.2(5) . .
C18 C17 H16 120.4 . .
C16 C17 H16 120.4 . .
C19 C18 C17 121.0(5) . .
C19 C18 H17 119.5 . .
C17 C18 H17 119.5 . .
C18 C19 C20 118.5(6) . .
C18 C19 H18 120.8 . .
C20 C19 H18 120.8 . .
N7 C20 C19 121.4(5) . .
N7 C20 C21 115.2(4) . .
C19 C20 C21 123.4(5) . .
N8 C21 C20 111.7(4) . .
N8 C21 C22 123.5(5) . .
C20 C21 C22 124.7(4) . .
C21 C22 H19 109.5 . .
C21 C22 H20 109.5 . .
H19 C22 H20 109.5 . .
C21 C22 H21 109.5 . .
H19 C22 H21 109.5 . .
H20 C22 H21 109.5 . .
O2 C23 N9 122.3(4) . .
O2 C23 N10 112.6(4) . .
N9 C23 N10 125.1(5) . .
N11 C24 C26 109.5(5) . .
N11 C24 C25 129.0(6) . .
C26 C24 C25 121.5(4) . .
C24 C25 H22 109.5 . .
C24 C25 H23 109.5 . .
H22 C25 H23 109.5 . .
C24 C25 H24 109.5 . .
H22 C25 H24 109.5 . .
H23 C25 H24 109.5 . .
N12 C26 C27 120.6(6) . .
N12 C26 C24 117.2(4) . .
C27 C26 C24 122.2(6) . .
C28 C27 C26 119.6(7) . .
C28 C27 H25 120.2 . .
C26 C27 H25 120.2 . .
C29 C28 C27 119.9(5) . .
C29 C28 H26 120.1 . .
C27 C28 H26 120.1 . .
C28 C29 C30 119.4(7) . .
C28 C29 H27 120.3 . .
C30 C29 H27 120.3 . .
N12 C30 C29 121.2(6) . .
N12 C30 H28 119.4 . .
C29 C30 H28 119.4 . .
F2 C31 F3 107.5(4) . .
F2 C31 F1 107.4(4) . .
F3 C31 F1 106.7(4) . .
F2 C31 S1 111.5(4) . .
F3 C31 S1 111.6(3) . .
F1 C31 S1 111.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N8 1.865(3) .
Co1 N2 1.867(3) .
Co1 O2 1.880(3) .
Co1 N7 1.908(3) .
Co1 N1 1.914(3) .
Co1 O1 1.917(3) .
Co2 N5 2.043(3) .
Co2 N11 2.047(5) 7_565
Co2 N6 2.135(3) .
Co2 O1 2.146(3) .
Co2 N12 2.156(4) 7_565
Co2 N9 2.210(4) 7_565
S1 O4 1.433(3) .
S1 O5 1.438(3) .
S1 O3 1.447(4) .
S1 C31 1.820(5) .
F1 C31 1.338(5) .
F2 C31 1.323(6) .
F3 C31 1.331(5) .
O1 C8 1.346(5) .
O2 C23 1.254(6) .
N1 C1 1.333(5) .
N1 C5 1.366(5) .
N2 C6 1.307(5) .
N2 N3 1.347(5) .
N3 C8 1.347(5) .
N4 C8 1.327(5) .
N4 N5 1.374(5) .
N5 C9 1.295(5) .
N6 C15 1.333(5) .
N6 C11 1.366(5) .
N7 C16 1.332(5) .
N7 C20 1.370(6) .
N8 C21 1.293(6) .
N8 N9 1.376(5) .
N9 C23 1.382(7) .
N9 Co2 2.210(4) 7_565
N10 N11 1.268(6) .
N10 C23 1.460(7) .
N11 C24 1.380(7) .
N11 Co2 2.047(5) 7_565
N12 C26 1.336(7) .
N12 C30 1.345(7) .
N12 Co2 2.156(4) 7_565
C1 C2 1.384(6) .
C1 H1 0.9500 .
C2 C3 1.383(6) .
C2 H2 0.9500 .
C3 C4 1.373(6) .
C3 H3 0.9500 .
C4 C5 1.384(6) .
C4 H4 0.9500 .
C5 C6 1.456(6) .
C6 C7 1.482(6) .
C7 H5 0.9800 .
C7 H6 0.9800 .
C7 H7 0.9800 .
C9 C11 1.467(6) .
C9 C10 1.497(6) .
C10 H8 0.9800 .
C10 H9 0.9800 .
C10 H10 0.9800 .
C11 C12 1.385(6) .
C12 C13 1.389(7) .
C12 H11 0.9500 .
C13 C14 1.372(7) .
C13 H12 0.9500 .
C14 C15 1.390(6) .
C14 H13 0.9500 .
C15 H14 0.9500 .
C16 C17 1.418(8) .
C16 H15 0.9500 .
C17 C18 1.369(9) .
C17 H16 0.9500 .
C18 C19 1.358(9) .
C18 H17 0.9500 .
C19 C20 1.383(7) .
C19 H18 0.9500 .
C20 C21 1.462(7) .
C21 C22 1.500(6) .
C22 H19 0.9800 .
C22 H20 0.9800 .
C22 H21 0.9800 .
C24 C26 1.472(9) .
C24 C25 1.498(9) .
C25 H22 0.9800 .
C25 H23 0.9800 .
C25 H24 0.9800 .
C26 C27 1.405(7) .
C27 C28 1.359(11) .
C27 H25 0.9500 .
C28 C29 1.343(11) .
C28 H26 0.9500 .
C29 C30 1.399(7) .
C29 H27 0.9500 .
C30 H28 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 0.500 0.000 -0.026 986 206 'Disordered CH3OH-See Details'
2 0.000 0.500 0.240 986 206 'Disordered CH3OH-See Details'
