#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:22:46 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185227 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/51/7225182.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_7225182
loop_
_publ_author_name
'Beldon, Patrick J.'
'Henke, Sebastian'
'Monserrat, Bartomeu'
'Tominaka, Satoshi'
'Stock, Norbert'
'Cheetham, Anthony K.'
_publ_section_title
;
 Transition metal coordination complexes of chrysazin
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5121
_journal_paper_doi               10.1039/C5CE00792E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C126 H114 Co12 N6 O54'
_chemical_formula_sum            'C144 H156 Co12 N12 O60'
_chemical_formula_weight         3721.96
_chemical_name_systematic
'dodeca(acetato)-hexa(chrysazinato)-hexa(N,N-dimethylformamide)-dodeca-cobalt(II) hexa(N,N'-dimethylformamide) solvate'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_audit_update_record
;
2016-04-20 deposited with the CCDC.
2016-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   28.6873(9)
_cell_length_b                   28.6873(9)
_cell_length_c                   15.9087(10)
_cell_measurement_reflns_used    2337
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      24.6250
_cell_measurement_theta_min      2.0780
_cell_volume                     11338.2(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1183
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9028
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0228332000
_diffrn_orient_matrix_UB_12      0.0176141000
_diffrn_orient_matrix_UB_13      -0.0243408000
_diffrn_orient_matrix_UB_21      0.0161368000
_diffrn_orient_matrix_UB_22      -0.0072435000
_diffrn_orient_matrix_UB_23      0.0242296000
_diffrn_orient_matrix_UB_31      -0.0057589000
_diffrn_orient_matrix_UB_32      -0.0212763000
_diffrn_orient_matrix_UB_33      -0.0284412000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17691
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.166
_diffrn_reflns_theta_min         2.080
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       prism
_exptl_crystal_F_000             5724
_exptl_crystal_size_max          0.1896
_exptl_crystal_size_mid          0.1651
_exptl_crystal_size_min          0.1012
_platon_squeeze_details
;
;
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5582
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0619P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3063
_reflns_number_total             5582
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce00792e2.cif
_cod_data_source_block           CoChrys-1
_cod_depositor_comments
'Adding full bibliography for 7225182--7225192.cif.'
_cod_original_cell_volume        11338.2(10)
_cod_database_code               7225182
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'Co12 C141 H149 N11 O59'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O1 \\sim C1: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.001
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C19(H19)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.68000(2) 0.12675(2) 0.33979(4) 0.03107(18) Uani 1 1 d . .
Co2 Co 0.77841(2) 0.23797(2) 0.35867(4) 0.03153(18) Uani 1 1 d . .
O1 O 0.71247(11) 0.18589(11) 0.43026(18) 0.0338(6) Uani 1 1 d . U
O2 O 0.61005(11) 0.10841(11) 0.40355(19) 0.0302(7) Uani 1 1 d . .
O3 O 0.50359(11) 0.07990(11) 0.3780(2) 0.0333(7) Uani 1 1 d . .
O4 O 0.57542(16) 0.08183(15) 0.7334(2) 0.0731(12) Uani 1 1 d . .
O5 O 0.65233(11) 0.17243(11) 0.26886(18) 0.0315(7) Uani 1 1 d . .
O6 O 0.72657(11) 0.25293(11) 0.28332(19) 0.0348(7) Uani 1 1 d . .
O7 O 0.63998(11) 0.06530(11) 0.25945(19) 0.0350(7) Uani 1 1 d . .
O8 O 0.56424(11) 0.06636(11) 0.22947(19) 0.0354(7) Uani 1 1 d . .
O9 O 0.69557(12) 0.07730(11) 0.4178(2) 0.0387(8) Uani 1 1 d . .
N1 N 0.74662(15) 0.08094(15) 0.5294(3) 0.0421(10) Uani 1 1 d . .
C1 C 0.69995(17) 0.17544(17) 0.5095(3) 0.0349(8) Uani 1 1 d . U
C2 C 0.74061(19) 0.2015(2) 0.5710(3) 0.0488(13) Uani 1 1 d . .
H2 H 0.7753 0.2267 0.5541 0.059 Uiso 1 1 calc R U
C3 C 0.7300(2) 0.1905(3) 0.6547(4) 0.0636(16) Uani 1 1 d . .
H3 H 0.7577 0.2082 0.6933 0.076 Uiso 1 1 calc R U
C4 C 0.6789(2) 0.1536(2) 0.6836(3) 0.0554(14) Uani 1 1 d . .
H4 H 0.6729 0.1456 0.7405 0.066 Uiso 1 1 calc R U
C5 C 0.6372(2) 0.12893(19) 0.6266(3) 0.0444(12) Uani 1 1 d . .
C6 C 0.5828(2) 0.09289(19) 0.6578(3) 0.0494(14) Uani 1 1 d . .
C7 C 0.5377(2) 0.07248(18) 0.5995(3) 0.0415(12) Uani 1 1 d . .
C8 C 0.4859(2) 0.04105(18) 0.6302(3) 0.0481(14) Uani 1 1 d . .
H8 H 0.4807 0.0328 0.6872 0.058 Uiso 1 1 calc R U
C9 C 0.4415(2) 0.02161(18) 0.5765(3) 0.0458(13) Uani 1 1 d . .
H9 H 0.4069 -0.0001 0.5973 0.055 Uiso 1 1 calc R U
C10 C 0.44942(18) 0.03477(17) 0.4933(3) 0.0390(12) Uani 1 1 d . .
H10 H 0.4196 0.0217 0.4582 0.047 Uiso 1 1 calc R U
C11 C 0.50098(17) 0.06737(16) 0.4582(3) 0.0336(11) Uani 1 1 d . .
C12 C 0.54606(18) 0.08472(15) 0.5116(3) 0.0328(11) Uani 1 1 d . .
C13 C 0.60142(17) 0.11071(16) 0.4806(3) 0.0313(10) Uani 1 1 d . .
C14 C 0.64701(18) 0.13808(17) 0.5388(3) 0.0354(11) Uani 1 1 d . .
C15 C 0.67935(17) 0.22412(17) 0.2598(3) 0.0328(10) Uani 1 1 d . .
C16 C 0.65114(19) 0.25008(18) 0.2169(3) 0.0480(13) Uani 1 1 d . .
H16A H 0.6369 0.2638 0.2586 0.072 Uiso 1 1 calc R U
H16B H 0.6222 0.2238 0.1829 0.072 Uiso 1 1 calc R U
H16C H 0.6763 0.2791 0.1820 0.072 Uiso 1 1 calc R U
C17 C 0.59812(18) 0.05128(17) 0.2167(3) 0.0330(11) Uani 1 1 d . .
C18 C 0.5866(2) 0.0120(2) 0.1458(3) 0.0543(14) Uani 1 1 d . .
H18A H 0.6200 0.0177 0.1226 0.081 Uiso 1 1 calc R U
H18B H 0.5663 0.0175 0.1030 0.081 Uiso 1 1 calc R U
H18C H 0.5663 -0.0241 0.1669 0.081 Uiso 1 1 calc R U
C19 C 0.73964(19) 0.09674(18) 0.4557(3) 0.0388(11) Uani 1 1 d . .
H19 H 0.7697 0.1245 0.4295 0.047 Uiso 1 1 calc R U
C20 C 0.79932(19) 0.1073(2) 0.5698(3) 0.0556(15) Uani 1 1 d . .
H20A H 0.8252 0.1346 0.5331 0.083 Uiso 1 1 calc R U
H20B H 0.8101 0.0812 0.5814 0.083 Uiso 1 1 calc R U
H20C H 0.7974 0.1236 0.6215 0.083 Uiso 1 1 calc R U
C21 C 0.7028(2) 0.0414(2) 0.5788(4) 0.0661(17) Uani 1 1 d . .
H21A H 0.6972 0.0585 0.6265 0.099 Uiso 1 1 calc R U
H21B H 0.7111 0.0146 0.5977 0.099 Uiso 1 1 calc R U
H21C H 0.6707 0.0246 0.5452 0.099 Uiso 1 1 calc R U
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-23 37 9 0.0960 -22.9993 36.9671 9.0203 -0.0936 -0.4203 -0.9106
-18 21 19 0.0551 -17.9571 21.4557 19.0049 -0.4947 0.0153 -0.8936
22 3 16 0.0674 22.0197 3.0285 15.9781 0.1672 0.7205 -0.6457
16 -9 -21 0.0371 15.9386 -9.4496 -20.9979 0.7086 -0.1831 0.7065
-15 17 20 0.0559 -14.9523 17.4581 20.0011 -0.5207 0.1169 -0.8542
6 -25 17 0.0557 6.0716 -24.5232 16.9758 -0.7065 0.6869 0.0040
-1 22 -18 0.0427 -1.0754 21.5326 -17.9790 0.7923 -0.6089 0.0594
17 -3 20 0.0492 17.0429 -2.9901 19.9758 -0.1498 0.7807 -0.6027
-23 -9 13 0.0854 -22.9312 -9.0676 13.0003 -0.9997 0.0106 -0.0448
-25 0 -16 0.0459 -25.0206 -0.0327 -15.9753 -0.1830 -0.7906 0.5991
30 -37 -5 0.0594 30.0036 -36.9574 -5.0269 0.1565 0.6301 0.7565
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 O2 81.28(11) . .
O1 Co1 O3 82.62(11) . 18_545
O1 Co1 O5 91.00(11) . .
O1 Co1 O9 88.96(12) . .
O2 Co1 O3 161.27(11) . 18_545
O2 Co1 O5 78.83(11) . .
O2 Co1 O9 92.60(12) . .
O3 Co1 O5 91.96(11) 18_545 .
O3 Co1 O9 96.63(12) 18_545 .
O7 Co1 O1 173.08(12) . .
O7 Co1 O2 91.88(11) . .
O7 Co1 O3 104.30(12) . 18_545
O7 Co1 O5 88.74(11) . .
O7 Co1 O9 90.26(12) . .
O9 Co1 O5 171.33(11) . .
O1 Co2 O2 165.91(12) . 18_545
O1 Co2 O5 113.00(11) . 18_545
O1 Co2 O6 88.67(11) . .
O2 Co2 O5 79.34(11) 18_545 18_545
O2 Co2 O6 85.27(11) 18_545 .
O3 Co2 O1 83.23(11) 18_545 .
O3 Co2 O2 83.92(11) 18_545 18_545
O3 Co2 O5 162.88(12) 18_545 18_545
O3 Co2 O6 88.68(11) 18_545 .
O3 Co2 O8 97.07(11) 18_545 18_545
O5 Co2 O6 86.41(11) 18_545 .
O8 Co2 O1 92.70(11) 18_545 .
O8 Co2 O2 94.60(11) 18_545 18_545
O8 Co2 O5 87.87(11) 18_545 18_545
O8 Co2 O6 174.20(11) 18_545 .
Co1 O1 Co2 94.81(12) . .
C1 O1 Co1 121.8(3) . .
C1 O1 Co2 138.2(3) . .
Co1 O2 Co2 98.51(12) . 17
C13 O2 Co1 131.0(3) . .
C13 O2 Co2 123.5(3) . 17
Co2 O3 Co1 94.66(12) 17 17
C11 O3 Co1 122.5(3) . 17
C11 O3 Co2 127.5(3) . 17
Co2 O5 Co1 95.06(11) 17 .
C15 O5 Co1 124.3(3) . .
C15 O5 Co2 126.4(3) . 17
C15 O6 Co2 132.9(3) . .
C17 O7 Co1 131.3(3) . .
C17 O8 Co2 127.9(3) . 17
C19 O9 Co1 119.6(3) . .
C19 N1 C20 120.9(4) . .
C19 N1 C21 122.6(4) . .
C21 N1 C20 116.2(4) . .
O1 C1 C2 119.2(4) . .
O1 C1 C14 123.7(4) . .
C2 C1 C14 117.1(4) . .
C1 C2 H2 119.3 . .
C3 C2 C1 121.4(5) . .
C3 C2 H2 119.3 . .
C2 C3 H3 119.1 . .
C2 C3 C4 121.8(5) . .
C4 C3 H3 119.1 . .
C3 C4 H4 120.4 . .
C5 C4 C3 119.2(5) . .
C5 C4 H4 120.4 . .
C4 C5 C6 119.0(5) . .
C4 C5 C14 120.6(5) . .
C14 C5 C6 120.4(5) . .
O4 C6 C5 119.8(5) . .
O4 C6 C7 120.9(5) . .
C7 C6 C5 119.2(5) . .
C8 C7 C6 119.0(5) . .
C8 C7 C12 119.9(5) . .
C12 C7 C6 121.1(4) . .
C7 C8 H8 119.7 . .
C7 C8 C9 120.7(5) . .
C9 C8 H8 119.7 . .
C8 C9 H9 120.3 . .
C10 C9 C8 119.4(5) . .
C10 C9 H9 120.3 . .
C9 C10 H10 118.6 . .
C9 C10 C11 122.7(5) . .
C11 C10 H10 118.6 . .
O3 C11 C10 117.4(4) . .
O3 C11 C12 124.7(4) . .
C10 C11 C12 117.9(4) . .
C7 C12 C13 117.5(4) . .
C11 C12 C7 119.2(4) . .
C11 C12 C13 123.1(4) . .
O2 C13 C12 119.6(4) . .
O2 C13 C14 119.8(4) . .
C12 C13 C14 120.6(4) . .
C1 C14 C13 121.5(4) . .
C5 C14 C1 119.7(4) . .
C5 C14 C13 118.6(4) . .
O5 C15 C16 117.1(4) . .
O6 C15 O5 124.0(4) . .
O6 C15 C16 119.0(4) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O7 C17 O8 125.4(4) . .
O7 C17 C18 117.4(4) . .
O8 C17 C18 117.2(4) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O9 C19 N1 124.9(5) . .
O9 C19 H19 117.5 . .
N1 C19 H19 117.5 . .
N1 C20 H20A 109.5 . .
N1 C20 H20B 109.5 . .
N1 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N1 C21 H21A 109.5 . .
N1 C21 H21B 109.5 . .
N1 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 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 2.058(3) .
Co1 O2 2.068(3) .
Co1 O3 2.084(3) 18_545
Co1 O5 2.159(3) .
Co1 O7 2.009(3) .
Co1 O9 2.095(3) .
Co2 O1 2.069(3) .
Co2 O2 2.092(3) 18_545
Co2 O3 2.048(3) 18_545
Co2 O5 2.113(3) 18_545
Co2 O6 2.115(3) .
Co2 O8 2.050(3) 18_545
O1 C1 1.304(5) .
O2 Co2 2.092(3) 17
O2 C13 1.258(5) .
O3 Co1 2.084(3) 17
O3 Co2 2.048(3) 17
O3 C11 1.319(5) .
O4 C6 1.234(6) .
O5 Co2 2.114(3) 17
O5 C15 1.293(5) .
O6 C15 1.241(5) .
O7 C17 1.258(5) .
O8 Co2 2.050(3) 17
O8 C17 1.263(5) .
O9 C19 1.252(5) .
N1 C19 1.308(6) .
N1 C20 1.459(6) .
N1 C21 1.435(6) .
C1 C2 1.416(6) .
C1 C14 1.430(6) .
C2 H2 0.9300 .
C2 C3 1.367(7) .
C3 H3 0.9300 .
C3 C4 1.388(7) .
C4 H4 0.9300 .
C4 C5 1.380(7) .
C5 C6 1.462(7) .
C5 C14 1.423(6) .
C6 C7 1.457(7) .
C7 C8 1.384(6) .
C7 C12 1.431(6) .
C8 H8 0.9300 .
C8 C9 1.397(7) .
C9 H9 0.9300 .
C9 C10 1.364(7) .
C10 H10 0.9300 .
C10 C11 1.411(6) .
C11 C12 1.414(6) .
C12 C13 1.462(6) .
C13 C14 1.469(6) .
C15 C16 1.509(6) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.509(6) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19 0.9300 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 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
Co1 O1 C1 C2 140.9(4) .
Co1 O1 C1 C14 -38.2(5) .
Co1 O2 C13 C12 -167.1(3) .
Co1 O2 C13 C14 11.2(6) .
Co1 O3 C11 C10 52.1(4) 17
Co1 O3 C11 C12 -127.2(4) 17
Co1 O5 C15 O6 7.8(6) .
Co1 O5 C15 C16 -172.9(3) .
Co1 O7 C17 O8 -17.4(7) .
Co1 O7 C17 C18 164.4(3) .
Co1 O9 C19 N1 148.0(4) .
Co2 O1 C1 C2 -6.5(7) .
Co2 O1 C1 C14 174.4(3) .
Co2 O2 C13 C12 48.8(5) 17
Co2 O2 C13 C14 -133.0(3) 17
Co2 O3 C11 C10 179.8(3) 17
Co2 O3 C11 C12 0.5(6) 17
Co2 O5 C15 O6 137.2(4) 17
Co2 O5 C15 C16 -43.5(5) 17
Co2 O6 C15 O5 -10.3(7) .
Co2 O6 C15 C16 170.3(3) .
Co2 O8 C17 O7 10.9(7) 17
Co2 O8 C17 C18 -170.8(3) 17
O1 C1 C2 C3 -177.6(5) .
O1 C1 C14 C5 179.5(4) .
O1 C1 C14 C13 -3.8(6) .
O2 C13 C14 C1 18.7(6) .
O2 C13 C14 C5 -164.5(4) .
O3 C11 C12 C7 174.3(4) .
O3 C11 C12 C13 -11.3(6) .
O4 C6 C7 C8 1.1(7) .
O4 C6 C7 C12 -179.3(4) .
C1 C2 C3 C4 -0.4(9) .
C2 C1 C14 C5 0.4(6) .
C2 C1 C14 C13 177.2(4) .
C2 C3 C4 C5 -2.7(9) .
C3 C4 C5 C6 -175.9(5) .
C3 C4 C5 C14 4.6(8) .
C4 C5 C6 O4 -5.4(7) .
C4 C5 C6 C7 171.8(5) .
C4 C5 C14 C1 -3.5(7) .
C4 C5 C14 C13 179.7(4) .
C5 C6 C7 C8 -176.1(4) .
C5 C6 C7 C12 3.5(7) .
C6 C5 C14 C1 177.0(4) .
C6 C5 C14 C13 0.1(6) .
C6 C7 C8 C9 178.7(5) .
C6 C7 C12 C11 -175.4(4) .
C6 C7 C12 C13 9.8(6) .
C7 C8 C9 C10 -1.4(7) .
C7 C12 C13 O2 159.6(4) .
C7 C12 C13 C14 -18.6(6) .
C8 C7 C12 C11 4.1(6) .
C8 C7 C12 C13 -170.6(4) .
C8 C9 C10 C11 0.2(7) .
C9 C10 C11 O3 -176.4(4) .
C9 C10 C11 C12 3.0(6) .
C10 C11 C12 C7 -5.1(6) .
C10 C11 C12 C13 169.3(4) .
C11 C12 C13 O2 -14.9(6) .
C11 C12 C13 C14 166.9(4) .
C12 C7 C8 C9 -0.8(7) .
C12 C13 C14 C1 -163.1(4) .
C12 C13 C14 C5 13.7(6) .
C14 C1 C2 C3 1.5(7) .
C14 C5 C6 O4 174.1(5) .
C14 C5 C6 C7 -8.6(7) .
C20 N1 C19 O9 -177.9(4) .
C21 N1 C19 O9 -4.9(7) .
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 0.000 0.500 859 186 'DMF, about 5 molecules'
2 0.333 0.667 1.167 855 185 'DMF, about 5 molecules'
3 0.667 0.333 0.833 855 185 'DMF, about 5 molecules'
