#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:17:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179962 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/56/7025696.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_7025696
loop_
_publ_author_name
'Das, Uttam K.'
'Bobak, Julia'
'Fowler, Candace'
'Hann, Sarah E.'
'Petten, Chad F.'
'Dawe, Louise N.'
'Decken, Andreas'
'Kerton, Francesca M.'
'Kozak, Christopher M.'
_publ_section_title
;
 Synthesis and structure of mono-, bi- and trimetallic
 amine-bis(phenolate) cobalt(II) complexes.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5462
_journal_page_last               5477
_journal_paper_doi               10.1039/c002843f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'2(C40 H58 N2 O2), 2Co, 2(C H3 O H), 3(C7 H8)'
_chemical_formula_sum            'C103 H148 Co2 N4 O6'
_chemical_formula_weight         1656.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                100.085(3)
_cell_angle_beta                 97.893(3)
_cell_angle_gamma                105.592(4)
_cell_formula_units_Z            1
_cell_length_a                   10.346(3)
_cell_length_b                   15.283(5)
_cell_length_c                   15.482(5)
_cell_measurement_reflns_used    7090
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.6346
_cell_measurement_theta_min      1.7348
_cell_volume                     2277.2(12)
_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      153(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.1187
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17963
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  0.9387
_exptl_absorpt_correction_T_min  0.8507
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(T. Higashi, 2000)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
The Platon Squeeze procedure was applied to recover 154 electrons per
unit cell in one void (total volume 624 A3); that is 154 electrons
per formula unit (with Z=1 in this model). Disordered solvent lattice
toluene 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         1.329
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         9168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0562
_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)+(0.1222P)²+0.9085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                8618
_reflns_number_total             9168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002843f.txt
_cod_data_source_block           3CH3OH
_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_original_cell_volume        2277.1(13)
_cod_database_code               7025696
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.93060(2) 0.399098(15) 0.963107(15) 0.01941(12) Uani 1 1 d .
O1 O 0.81972(14) 0.40277(9) 1.05117(9) 0.0220(3) Uani 1 1 d .
O2 O 0.76593(14) 0.33345(9) 0.87718(9) 0.0228(3) Uani 1 1 d .
O3 O 0.91102(14) 0.51827(9) 0.94878(9) 0.0218(3) Uani 1 1 d .
N1 N 0.97001(17) 0.28579(11) 0.98376(11) 0.0213(3) Uani 1 1 d .
N2 N 1.03322(17) 0.39134(12) 0.86959(11) 0.0228(3) Uani 1 1 d .
C1 C 0.7848(2) 0.33962(13) 1.10006(13) 0.0219(4) Uani 1 1 d .
C2 C 0.6597(2) 0.32513(13) 1.13249(13) 0.0229(4) Uani 1 1 d .
C3 C 0.5501(2) 0.37058(14) 1.10226(14) 0.0252(4) Uani 1 1 d .
C4 C 0.5028(2) 0.33824(15) 0.99908(14) 0.0289(4) Uani 1 1 d .
H1 H 0.4303 0.3659 0.9803 0.035 Uiso 1 1 calc R
H2 H 0.5810 0.3631 0.9708 0.035 Uiso 1 1 calc R
C5 C 0.4486(3) 0.23349(17) 0.96391(17) 0.0410(6) Uani 1 1 d .
H3 H 0.4235 0.2194 0.8985 0.049 Uiso 1 1 calc R
H4 H 0.3678 0.2083 0.9887 0.049 Uiso 1 1 calc R
H5 H 0.5195 0.2051 0.9818 0.049 Uiso 1 1 calc R
C6 C 0.6051(2) 0.47756(15) 1.12789(16) 0.0321(5) Uani 1 1 d .
H6 H 0.6909 0.4982 1.1067 0.039 Uiso 1 1 calc R
H7 H 0.6218 0.4987 1.1931 0.039 Uiso 1 1 calc R
H8 H 0.5377 0.5039 1.1003 0.039 Uiso 1 1 calc R
C7 C 0.4243(2) 0.34497(16) 1.14593(16) 0.0317(5) Uani 1 1 d .
H9 H 0.3626 0.3806 1.1296 0.038 Uiso 1 1 calc R
H10 H 0.4538 0.3598 1.2111 0.038 Uiso 1 1 calc R
H11 H 0.3764 0.2782 1.1250 0.038 Uiso 1 1 calc R
C8 C 0.6333(2) 0.26232(14) 1.18785(13) 0.0263(4) Uani 1 1 d .
H12 H 0.5522 0.2551 1.2117 0.032 Uiso 1 1 calc R
C9 C 0.7187(2) 0.20905(15) 1.21068(14) 0.0275(4) Uani 1 1 d .
C10 C 0.6771(3) 0.13971(16) 1.27021(15) 0.0344(5) Uani 1 1 d .
C11 C 0.5354(3) 0.06828(17) 1.22686(18) 0.0426(6) Uani 1 1 d .
H13 H 0.5118 0.0243 1.2663 0.051 Uiso 1 1 calc R
H14 H 0.4663 0.1022 1.2243 0.051 Uiso 1 1 calc R
C12 C 0.5247(4) 0.0121(2) 1.1332(2) 0.0609(8) Uani 1 1 d .
H15 H 0.4318 -0.0306 1.1117 0.073 Uiso 1 1 calc R
H16 H 0.5903 -0.0237 1.1349 0.073 Uiso 1 1 calc R
H17 H 0.5451 0.0546 1.0929 0.073 Uiso 1 1 calc R
C13 C 0.6662(3) 0.1930(2) 1.36103(16) 0.0436(6) Uani 1 1 d .
H18 H 0.5966 0.2249 1.3524 0.052 Uiso 1 1 calc R
H19 H 0.7547 0.2389 1.3894 0.052 Uiso 1 1 calc R
H20 H 0.6402 0.1491 1.3994 0.052 Uiso 1 1 calc R
C14 C 0.7821(3) 0.0867(2) 1.28605(19) 0.0461(6) Uani 1 1 d .
H21 H 0.7500 0.0414 1.3220 0.055 Uiso 1 1 calc R
H22 H 0.8703 0.1309 1.3179 0.055 Uiso 1 1 calc R
H23 H 0.7929 0.0540 1.2284 0.055 Uiso 1 1 calc R
C15 C 0.8355(2) 0.22072(14) 1.17441(13) 0.0263(4) Uani 1 1 d .
H24 H 0.8940 0.1840 1.1862 0.032 Uiso 1 1 calc R
C16 C 0.8699(2) 0.28492(13) 1.12089(12) 0.0228(4) Uani 1 1 d .
C17 C 0.9972(2) 0.29117(14) 1.08266(13) 0.0244(4) Uani 1 1 d .
H25 H 1.0678 0.3507 1.1129 0.029 Uiso 1 1 calc R
H26 H 1.0332 0.2397 1.0943 0.029 Uiso 1 1 calc R
C18 C 1.0959(2) 0.28303(15) 0.94740(15) 0.0276(4) Uani 1 1 d .
H27 H 1.1784 0.3186 0.9935 0.033 Uiso 1 1 calc R
H28 H 1.0975 0.2178 0.9309 0.033 Uiso 1 1 calc R
C19 C 1.0959(2) 0.32460(14) 0.86690(14) 0.0258(4) Uani 1 1 d .
C20 C 1.1552(2) 0.29933(15) 0.79578(15) 0.0318(5) Uani 1 1 d .
H29 H 1.2002 0.2527 0.7952 0.038 Uiso 1 1 calc R
C21 C 1.1478(2) 0.34350(17) 0.72493(15) 0.0351(5) Uani 1 1 d .
H30 H 1.1870 0.3270 0.6748 0.042 Uiso 1 1 calc R
C22 C 1.0826(2) 0.41200(17) 0.72801(15) 0.0328(5) Uani 1 1 d .
H31 H 1.0760 0.4425 0.6799 0.039 Uiso 1 1 calc R
C23 C 1.0273(2) 0.43537(15) 0.80219(14) 0.0264(4) Uani 1 1 d .
H32 H 0.9845 0.4833 0.8053 0.032 Uiso 1 1 calc R
C24 C 0.8556(2) 0.19948(13) 0.93727(13) 0.0237(4) Uani 1 1 d .
H33 H 0.8829 0.1441 0.9469 0.028 Uiso 1 1 calc R
H34 H 0.7740 0.1991 0.9641 0.028 Uiso 1 1 calc R
C25 C 0.8191(2) 0.19307(13) 0.83909(13) 0.0232(4) Uani 1 1 d .
C26 C 0.8339(2) 0.12069(14) 0.77658(14) 0.0276(4) Uani 1 1 d .
H35 H 0.8732 0.0764 0.7963 0.033 Uiso 1 1 calc R
C27 C 0.7917(2) 0.11267(15) 0.68584(15) 0.0314(5) Uani 1 1 d .
C28 C 0.8096(3) 0.03462(18) 0.61514(16) 0.0416(6) Uani 1 1 d .
C29 C 0.8494(4) 0.0699(2) 0.5328(2) 0.0600(8) Uani 1 1 d .
H36 H 0.8627 0.0178 0.4907 0.072 Uiso 1 1 calc R
H37 H 0.7714 0.0865 0.5028 0.072 Uiso 1 1 calc R
C30 C 0.9719(5) 0.1500(3) 0.5485(3) 0.0819(13) Uani 1 1 d .
H38 H 1.0362 0.1494 0.6010 0.098 Uiso 1 1 calc R
H39 H 0.9463 0.2076 0.5590 0.098 Uiso 1 1 calc R
H40 H 1.0151 0.1464 0.4961 0.098 Uiso 1 1 calc R
C31 C 0.9174(7) -0.0062(4) 0.6518(2) 0.121(2) Uani 1 1 d .
H41 H 0.8945 -0.0718 0.6213 0.145 Uiso 1 1 calc R
H42 H 0.9209 -0.0015 0.7161 0.145 Uiso 1 1 calc R
H43 H 1.0066 0.0283 0.6419 0.145 Uiso 1 1 calc R
C32 C 0.6731(6) -0.0420(3) 0.5824(4) 0.129(3) Uani 1 1 d .
H44 H 0.6674 -0.0732 0.5205 0.155 Uiso 1 1 calc R
H45 H 0.5980 -0.0145 0.5855 0.155 Uiso 1 1 calc R
H46 H 0.6662 -0.0874 0.6204 0.155 Uiso 1 1 calc R
C33 C 0.7271(2) 0.17655(16) 0.66161(14) 0.0311(5) Uani 1 1 d .
H47 H 0.6918 0.1690 0.5999 0.037 Uiso 1 1 calc R
C34 C 0.7104(2) 0.25104(15) 0.72165(14) 0.0270(4) Uani 1 1 d .
C35 C 0.6230(2) 0.31052(16) 0.68980(14) 0.0313(5) Uani 1 1 d .
C36 C 0.4902(2) 0.28649(18) 0.72719(17) 0.0386(5) Uani 1 1 d .
H48 H 0.5144 0.3052 0.7933 0.046 Uiso 1 1 calc R
H49 H 0.4327 0.3241 0.7067 0.046 Uiso 1 1 calc R
C37 C 0.4053(3) 0.1841(2) 0.7005(2) 0.0520(7) Uani 1 1 d .
H50 H 0.4629 0.1455 0.7161 0.062 Uiso 1 1 calc R
H51 H 0.3698 0.1668 0.6358 0.062 Uiso 1 1 calc R
H52 H 0.3288 0.1741 0.7322 0.062 Uiso 1 1 calc R
C38 C 0.5866(3) 0.2918(2) 0.58739(17) 0.0471(7) Uani 1 1 d .
H53 H 0.5235 0.2288 0.5640 0.056 Uiso 1 1 calc R
H54 H 0.6701 0.2975 0.5628 0.056 Uiso 1 1 calc R
H55 H 0.5429 0.3373 0.5700 0.056 Uiso 1 1 calc R
C39 C 0.6941(3) 0.41577(17) 0.72309(17) 0.0390(5) Uani 1 1 d .
H56 H 0.6299 0.4499 0.7072 0.047 Uiso 1 1 calc R
H57 H 0.7737 0.4340 0.6951 0.047 Uiso 1 1 calc R
H58 H 0.7240 0.4305 0.7882 0.047 Uiso 1 1 calc R
C40 C 0.76514(19) 0.26171(13) 0.81353(13) 0.0224(4) Uani 1 1 d .
C41 C 0.7774(3) 0.52509(19) 0.9573(2) 0.0435(6) Uani 1 1 d .
H59 H 0.7407 0.4868 0.9981 0.052 Uiso 1 1 calc R
H60 H 0.7165 0.5029 0.8985 0.052 Uiso 1 1 calc R
H61 H 0.7837 0.5902 0.9812 0.052 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Co1 N2 176.79(6) . .
O1 Co1 O2 87.44(7) . .
N2 Co1 O2 89.35(7) . .
O1 Co1 O3 87.39(6) . .
N2 Co1 O3 92.89(7) . .
O2 Co1 O3 91.72(6) . .
O1 Co1 N1 94.40(6) . .
N2 Co1 N1 85.64(7) . .
O2 Co1 N1 94.05(7) . .
O3 Co1 N1 174.03(6) . .
O1 Co1 O3 89.86(7) . 2_767
N2 Co1 O3 93.34(7) . 2_767
O2 Co1 O3 171.71(6) . 2_767
O3 Co1 O3 80.33(7) . 2_767
N1 Co1 O3 93.97(7) . 2_767
O1 Co1 Co1 88.21(4) . 2_767
N2 Co1 Co1 94.08(5) . 2_767
O2 Co1 Co1 132.09(4) . 2_767
O3 Co1 Co1 40.41(4) . 2_767
N1 Co1 Co1 133.86(5) . 2_767
O3 Co1 Co1 39.92(4) 2_767 2_767
C1 O1 Co1 126.55(12) . .
C40 O2 Co1 119.46(12) . .
C41 O3 Co1 112.14(14) . .
C41 O3 Co1 118.89(14) . 2_767
Co1 O3 Co1 99.67(6) . 2_767
C18 N1 C24 108.99(15) . .
C18 N1 C17 109.70(16) . .
C24 N1 C17 110.16(15) . .
C18 N1 Co1 106.76(12) . .
C24 N1 Co1 112.34(12) . .
C17 N1 Co1 108.83(11) . .
C23 N2 C19 120.14(18) . .
C23 N2 Co1 124.70(14) . .
C19 N2 Co1 114.22(14) . .
O1 C1 C16 121.04(18) . .
O1 C1 C2 120.89(17) . .
C16 C1 C2 118.07(17) . .
C8 C2 C1 118.03(18) . .
C8 C2 C3 119.75(18) . .
C1 C2 C3 122.04(17) . .
C6 C3 C7 105.42(17) . .
C6 C3 C2 111.80(17) . .
C7 C3 C2 112.79(17) . .
C6 C3 C4 109.22(17) . .
C7 C3 C4 108.66(17) . .
C2 C3 C4 108.84(16) . .
C5 C4 C3 114.99(18) . .
C5 C4 H1 108.5 . .
C3 C4 H1 108.5 . .
C5 C4 H2 108.5 . .
C3 C4 H2 108.5 . .
H1 C4 H2 107.5 . .
C4 C5 H3 109.5 . .
C4 C5 H4 109.5 . .
H3 C5 H4 109.5 . .
C4 C5 H5 109.5 . .
H3 C5 H5 109.5 . .
H4 C5 H5 109.5 . .
C3 C6 H6 109.5 . .
C3 C6 H7 109.5 . .
H6 C6 H7 109.5 . .
C3 C6 H8 109.5 . .
H6 C6 H8 109.5 . .
H7 C6 H8 109.5 . .
C3 C7 H9 109.5 . .
C3 C7 H10 109.5 . .
H9 C7 H10 109.5 . .
C3 C7 H11 109.5 . .
H9 C7 H11 109.5 . .
H10 C7 H11 109.5 . .
C2 C8 C9 124.30(19) . .
C2 C8 H12 117.8 . .
C9 C8 H12 117.8 . .
C15 C9 C8 116.43(19) . .
C15 C9 C10 123.72(19) . .
C8 C9 C10 119.8(2) . .
C13 C10 C9 109.12(19) . .
C13 C10 C14 108.3(2) . .
C9 C10 C14 112.0(2) . .
C13 C10 C11 108.2(2) . .
C9 C10 C11 110.18(19) . .
C14 C10 C11 108.9(2) . .
C12 C11 C10 115.6(2) . .
C12 C11 H13 108.4 . .
C10 C11 H13 108.4 . .
C12 C11 H14 108.4 . .
C10 C11 H14 108.4 . .
H13 C11 H14 107.4 . .
C11 C12 H15 109.5 . .
C11 C12 H16 109.5 . .
H15 C12 H16 109.5 . .
C11 C12 H17 109.5 . .
H15 C12 H17 109.5 . .
H16 C12 H17 109.5 . .
C10 C13 H18 109.5 . .
C10 C13 H19 109.5 . .
H18 C13 H19 109.5 . .
C10 C13 H20 109.5 . .
H18 C13 H20 109.5 . .
H19 C13 H20 109.5 . .
C10 C14 H21 109.5 . .
C10 C14 H22 109.5 . .
H21 C14 H22 109.5 . .
C10 C14 H23 109.5 . .
H21 C14 H23 109.5 . .
H22 C14 H23 109.5 . .
C9 C15 C16 121.91(19) . .
C9 C15 H24 119.0 . .
C16 C15 H24 119.0 . .
C15 C16 C1 121.11(18) . .
C15 C16 C17 118.13(17) . .
C1 C16 C17 120.71(17) . .
N1 C17 C16 111.72(16) . .
N1 C17 H25 109.3 . .
C16 C17 H25 109.3 . .
N1 C17 H26 109.3 . .
C16 C17 H26 109.3 . .
H25 C17 H26 107.9 . .
C19 C18 N1 109.01(17) . .
C19 C18 H27 109.9 . .
N1 C18 H27 109.9 . .
C19 C18 H28 109.9 . .
N1 C18 H28 109.9 . .
H27 C18 H28 108.3 . .
N2 C19 C20 121.7(2) . .
N2 C19 C18 113.87(17) . .
C20 C19 C18 124.44(19) . .
C19 C20 C21 118.6(2) . .
C19 C20 H29 120.7 . .
C21 C20 H29 120.7 . .
C22 C21 C20 119.4(2) . .
C22 C21 H30 120.3 . .
C20 C21 H30 120.3 . .
C23 C22 C21 119.2(2) . .
C23 C22 H31 120.4 . .
C21 C22 H31 120.4 . .
N2 C23 C22 121.0(2) . .
N2 C23 H32 119.5 . .
C22 C23 H32 119.5 . .
C25 C24 N1 112.48(16) . .
C25 C24 H33 109.1 . .
N1 C24 H33 109.1 . .
C25 C24 H34 109.1 . .
N1 C24 H34 109.1 . .
H33 C24 H34 107.8 . .
C26 C25 C40 122.03(19) . .
C26 C25 C24 121.39(18) . .
C40 C25 C24 116.55(17) . .
C27 C26 C25 120.59(19) . .
C27 C26 H35 119.7 . .
C25 C26 H35 119.7 . .
C26 C27 C33 116.76(18) . .
C26 C27 C28 121.7(2) . .
C33 C27 C28 121.5(2) . .
C31 C28 C32 109.5(4) . .
C31 C28 C29 108.2(3) . .
C32 C28 C29 106.5(3) . .
C31 C28 C27 111.9(2) . .
C32 C28 C27 109.0(2) . .
C29 C28 C27 111.5(2) . .
C30 C29 C28 116.8(3) . .
C30 C29 H36 108.1 . .
C28 C29 H36 108.1 . .
C30 C29 H37 108.1 . .
C28 C29 H37 108.1 . .
H36 C29 H37 107.3 . .
C29 C30 H38 109.5 . .
C29 C30 H39 109.5 . .
H38 C30 H39 109.5 . .
C29 C30 H40 109.5 . .
H38 C30 H40 109.5 . .
H39 C30 H40 109.5 . .
C28 C31 H41 109.5 . .
C28 C31 H42 109.5 . .
H41 C31 H42 109.5 . .
C28 C31 H43 109.5 . .
H41 C31 H43 109.5 . .
H42 C31 H43 109.5 . .
C28 C32 H44 109.5 . .
C28 C32 H45 109.5 . .
H44 C32 H45 109.5 . .
C28 C32 H46 109.5 . .
H44 C32 H46 109.5 . .
H45 C32 H46 109.5 . .
C27 C33 C34 124.9(2) . .
C27 C33 H47 117.6 . .
C34 C33 H47 117.6 . .
C33 C34 C40 116.70(19) . .
C33 C34 C35 120.82(19) . .
C40 C34 C35 122.13(17) . .
C38 C35 C39 106.6(2) . .
C38 C35 C34 112.17(18) . .
C39 C35 C34 113.02(19) . .
C38 C35 C36 109.2(2) . .
C39 C35 C36 107.88(19) . .
C34 C35 C36 107.79(19) . .
C37 C36 C35 115.16(19) . .
C37 C36 H48 108.5 . .
C35 C36 H48 108.5 . .
C37 C36 H49 108.5 . .
C35 C36 H49 108.5 . .
H48 C36 H49 107.5 . .
C36 C37 H50 109.5 . .
C36 C37 H51 109.5 . .
H50 C37 H51 109.5 . .
C36 C37 H52 109.5 . .
H50 C37 H52 109.5 . .
H51 C37 H52 109.5 . .
C35 C38 H53 109.5 . .
C35 C38 H54 109.5 . .
H53 C38 H54 109.5 . .
C35 C38 H55 109.5 . .
H53 C38 H55 109.5 . .
H54 C38 H55 109.5 . .
C35 C39 H56 109.5 . .
C35 C39 H57 109.5 . .
H56 C39 H57 109.5 . .
C35 C39 H58 109.5 . .
H56 C39 H58 109.5 . .
H57 C39 H58 109.5 . .
O2 C40 C25 118.28(18) . .
O2 C40 C34 123.13(18) . .
C25 C40 C34 118.58(17) . .
O3 C41 H59 109.5 . .
O3 C41 H60 109.5 . .
H59 C41 H60 109.5 . .
O3 C41 H61 109.5 . .
H59 C41 H61 109.5 . .
H60 C41 H61 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.9013(15) .
Co1 N2 1.9150(17) .
Co1 O2 1.9157(15) .
Co1 O3 1.9326(15) .
Co1 N1 1.9505(17) .
Co1 O3 1.9522(15) 2_767
Co1 Co1 2.9688(10) 2_767
O1 C1 1.334(2) .
O2 C40 1.337(2) .
O3 C41 1.436(3) .
O3 Co1 1.9522(14) 2_767
N1 C18 1.496(2) .
N1 C24 1.501(2) .
N1 C17 1.502(3) .
N2 C23 1.340(3) .
N2 C19 1.346(3) .
C1 C16 1.411(3) .
C1 C2 1.428(3) .
C2 C8 1.394(3) .
C2 C3 1.542(3) .
C3 C6 1.538(3) .
C3 C7 1.538(3) .
C3 C4 1.554(3) .
C4 C5 1.517(3) .
C4 H1 0.9900 .
C4 H2 0.9900 .
C5 H3 0.9800 .
C5 H4 0.9800 .
C5 H5 0.9800 .
C6 H6 0.9800 .
C6 H7 0.9800 .
C6 H8 0.9800 .
C7 H9 0.9800 .
C7 H10 0.9800 .
C7 H11 0.9800 .
C8 C9 1.403(3) .
C8 H12 0.9500 .
C9 C15 1.383(3) .
C9 C10 1.537(3) .
C10 C13 1.531(3) .
C10 C14 1.538(3) .
C10 C11 1.551(4) .
C11 C12 1.523(4) .
C11 H13 0.9900 .
C11 H14 0.9900 .
C12 H15 0.9800 .
C12 H16 0.9800 .
C12 H17 0.9800 .
C13 H18 0.9800 .
C13 H19 0.9800 .
C13 H20 0.9800 .
C14 H21 0.9800 .
C14 H22 0.9800 .
C14 H23 0.9800 .
C15 C16 1.398(3) .
C15 H24 0.9500 .
C16 C17 1.503(3) .
C17 H25 0.9900 .
C17 H26 0.9900 .
C18 C19 1.495(3) .
C18 H27 0.9900 .
C18 H28 0.9900 .
C19 C20 1.379(3) .
C20 C21 1.389(3) .
C20 H29 0.9500 .
C21 C22 1.387(3) .
C21 H30 0.9500 .
C22 C23 1.386(3) .
C22 H31 0.9500 .
C23 H32 0.9500 .
C24 C25 1.494(3) .
C24 H33 0.9900 .
C24 H34 0.9900 .
C25 C26 1.393(3) .
C25 C40 1.403(3) .
C26 C27 1.386(3) .
C26 H35 0.9500 .
C27 C33 1.397(3) .
C27 C28 1.540(3) .
C28 C31 1.510(5) .
C28 C32 1.526(6) .
C28 C29 1.533(4) .
C29 C30 1.463(5) .
C29 H36 0.9900 .
C29 H37 0.9900 .
C30 H38 0.9800 .
C30 H39 0.9800 .
C30 H40 0.9800 .
C31 H41 0.9800 .
C31 H42 0.9800 .
C31 H43 0.9800 .
C32 H44 0.9800 .
C32 H45 0.9800 .
C32 H46 0.9800 .
C33 C34 1.403(3) .
C33 H47 0.9500 .
C34 C40 1.421(3) .
C34 C35 1.537(3) .
C35 C38 1.535(3) .
C35 C39 1.537(3) .
C35 C36 1.542(3) .
C36 C37 1.525(4) .
C36 H48 0.9900 .
C36 H49 0.9900 .
C37 H50 0.9800 .
C37 H51 0.9800 .
C37 H52 0.9800 .
C38 H53 0.9800 .
C38 H54 0.9800 .
C38 H55 0.9800 .
C39 H56 0.9800 .
C39 H57 0.9800 .
C39 H58 0.9800 .
C41 H59 0.9800 .
C41 H60 0.9800 .
C41 H61 0.9800 .
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 -0.016 -0.018 -0.018 624 154 '3 Disordered Toluene'
