#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:44:50 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179672 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/25/4512530.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_4512530
loop_
_publ_author_name
'Munn, Alexis S.'
'Amabilino, Silvia'
'Stevens, Thomas W.'
'Daniels, Luke M.'
'Clarkson, Guy J.'
'Millange, Franck'
'Lennox, Matthew J.'
'Düren, Tina'
'Bourelly, Sandrine'
'Llewellyn, Philip L.'
'Walton, Richard I.'
_publ_section_title
;
 Metal--Organic Frameworks from Divalent Metals and
 1,4-Benzenedicarboxylate with Bidentate Pyridine-N-oxide Co-ligands
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              891
_journal_paper_doi               10.1021/cg501690b
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C44 H28 Co3 N4 O14'
_chemical_formula_sum            'C44 H28 Co3 N4 O14'
_chemical_formula_weight         1013.49
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_date             2014-11-05
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
????
;
_cell_angle_alpha                99.057(11)
_cell_angle_beta                 90.485(9)
_cell_angle_gamma                106.122(10)
_cell_formula_units_Z            2
_cell_length_a                   9.650(6)
_cell_length_b                   17.270(12)
_cell_length_c                   18.274(12)
_cell_measurement_reflns_used    6055
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     2885(3)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r11 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
scan:
    Number of images: 128
               Slice: -110.0000 - 18.0000
         Image width: 1.0000
            Exp time: 30.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -70.0000
                 Phi: 315.0000
                 XTD: 45.2039
              2theta: -20.0967
scan:
    Number of images: 128
               Slice: -110.0000 - 18.0000
         Image width: 1.0000
            Exp time: 30.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -70.0000
                 Phi: 270.0000
                 XTD: 45.2039
              2theta: -20.0967
scan:
    Number of images: 113
               Slice: -110.0000 - 3.0000
         Image width: 1.0000
            Exp time: 30.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -70.0000
                 Phi: 135.0000
                 XTD: 45.2039
              2theta: -20.0967
scan:
    Number of images: 90
               Slice: -87.0000 - 3.0000
         Image width: 1.0000
            Exp time: 30.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 45.0000
                 XTD: 45.2039
              2theta: -20.0967
scan:
    Number of images: 60
               Slice: -110.0000 - -50.0000
         Image width: 1.0000
            Exp time: 30.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 0.0000
                 XTD: 45.2039
              2theta: -20.0967
scan:
    Number of images: 48
               Slice: -86.0000 - -38.0000
         Image width: 1.0000
            Exp time: 30.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -70.0000
                 Phi: 90.0000
                 XTD: 45.2039
              2theta: -20.0967

 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.105904
_diffrn_orient_matrix_UB_12      0.019681
_diffrn_orient_matrix_UB_13      0.008207
_diffrn_orient_matrix_UB_21      0.015173
_diffrn_orient_matrix_UB_22      0.033514
_diffrn_orient_matrix_UB_23      -0.048816
_diffrn_orient_matrix_UB_31      -0.007945
_diffrn_orient_matrix_UB_32      0.050812
_diffrn_orient_matrix_UB_33      0.020856
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.136
_diffrn_reflns_av_unetI/netI     0.175
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37606
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         2.2
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
The unit cell contains 4 DMF molecules and 5 waters which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.744
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         13070
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0985P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2484
_reflns_number_gt                6882
_reflns_number_total             13070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501690b_si_003.cif
_cod_data_source_block           am19
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512530--4512532.cif.
;
_cod_database_code               4512530
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-2
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C3B \\sim C4B \\sim C4B \\sim C5B \\sim C6B: within 1.7A with sigma of 0.008
and sigma for terminal atoms of 0.016
C5C \\sim C6C \\sim C7C \\sim C8C \\sim C3C: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.016
3.a Aromatic/amide H refined with riding coordinates:
 C4C(H4C), C5C(H5C), C7C(H7C), C8C(H8C), C4D(H4D), C5D(H5D), C7D(H7D),
 C8D(H8D), C4F(H4F), C5F(H5F), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C9A(H9A),
  C10A(H10A), C11A(H11A), C12A(H12A), C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B),
 C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B), C4E(H4E), C5E(H5E)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.5000 0.0000 0.5000 0.0140(3) Uani 1 2 d S T P
Co2 Co 0.0000 0.0000 1.0000 0.0157(3) Uani 1 2 d S T P
Co3 Co -0.16403(10) -0.21059(5) 0.95073(5) 0.0185(2) Uani 1 1 d . . .
Co4 Co 0.45115(10) -0.21070(5) 0.45201(5) 0.0171(2) Uani 1 1 d . . .
O1C O 0.0200(5) -0.1793(3) 0.8947(2) 0.0209(11) Uani 1 1 d . . .
O2C O 0.0704(5) -0.0434(3) 0.8997(2) 0.0204(11) Uani 1 1 d . . .
C2C C 0.0725(7) -0.1134(4) 0.8697(4) 0.0181(14) Uani 1 1 d . . .
C3C C 0.1437(7) -0.1201(4) 0.7962(4) 0.0206(13) Uani 1 1 d . . .
C4C C 0.1972(7) -0.0494(4) 0.7647(4) 0.0201(15) Uani 1 1 d . . .
H4C H 0.1903 0.0018 0.7899 0.024 Uiso 1 1 calc R . .
C5C C 0.2603(7) -0.0541(4) 0.6964(4) 0.0218(14) Uani 1 1 d . . .
H5C H 0.2965 -0.0061 0.6751 0.026 Uiso 1 1 calc R . .
C6C C 0.2704(7) -0.1296(4) 0.6593(4) 0.0185(12) Uani 1 1 d . . .
C7C C 0.2243(7) -0.1984(4) 0.6921(3) 0.0167(11) Uani 1 1 d . . .
H7C H 0.2374 -0.2488 0.6687 0.020 Uiso 1 1 calc R . .
C8C C 0.1587(7) -0.1940(4) 0.7595(4) 0.0199(12) Uani 1 1 d . . .
H8C H 0.1238 -0.2421 0.7808 0.024 Uiso 1 1 calc R . .
O9C O 0.3454(5) -0.0707(3) 0.5531(2) 0.0200(11) Uani 1 1 d . . .
C9C C 0.3356(7) -0.1328(4) 0.5864(4) 0.0150(14) Uani 1 1 d . . .
O10C O 0.3734(5) -0.1944(3) 0.5578(3) 0.0237(11) Uani 1 1 d . . .
O1D O 0.2981(5) -0.1789(3) 0.3961(2) 0.0171(10) Uani 1 1 d . . .
O2D O 0.3817(5) -0.0424(3) 0.4002(3) 0.0205(11) Uani 1 1 d . . .
C2D C 0.3094(7) -0.1136(4) 0.3709(3) 0.0180(15) Uani 1 1 d . . .
C3D C 0.2320(7) -0.1204(4) 0.2968(4) 0.0183(15) Uani 1 1 d . . .
C4D C 0.1528(8) -0.1968(4) 0.2560(4) 0.0223(16) Uani 1 1 d . . .
H4D H 0.1472 -0.2451 0.2759 0.027 Uiso 1 1 calc R . .
C5D C 0.0847(8) -0.2028(4) 0.1895(4) 0.0243(17) Uani 1 1 d . . .
H5D H 0.0288 -0.2545 0.1639 0.029 Uiso 1 1 calc R . .
C6D C 0.0974(7) -0.1325(4) 0.1591(4) 0.0165(14) Uani 1 1 d . . .
C7D C 0.1765(8) -0.0551(4) 0.1975(3) 0.0242(17) Uani 1 1 d . . .
H7D H 0.1848 -0.0073 0.1763 0.029 Uiso 1 1 calc R . .
C8D C 0.2420(8) -0.0497(4) 0.2668(4) 0.0209(15) Uani 1 1 d . . .
H8D H 0.2937 0.0022 0.2938 0.025 Uiso 1 1 calc R . .
O9D O 0.0833(5) -0.0732(3) 0.0520(3) 0.0219(11) Uani 1 1 d . . .
C9D C 0.0313(8) -0.1356(4) 0.0829(4) 0.0220(16) Uani 1 1 d . . .
O10D O -0.0715(5) -0.1978(3) 0.0558(3) 0.0244(11) Uani 1 1 d . . .
O1F O -0.2077(5) -0.3385(3) 0.9364(3) 0.0288(12) Uani 1 1 d . . .
O2F O -0.3661(5) -0.2795(3) 0.9924(3) 0.0279(12) Uani 1 1 d . . .
C2F C -0.3248(9) -0.3421(5) 0.9723(4) 0.0300(18) Uani 1 1 d . . .
C3F C -0.4166(9) -0.4248(4) 0.9886(4) 0.0315(19) Uani 1 1 d . . .
C4F C -0.3663(9) -0.4942(5) 0.9677(5) 0.038(2) Uani 1 1 d . . .
H4F H -0.2769 -0.4896 0.9449 0.045 Uiso 1 1 calc R . .
C5F C -0.5481(9) -0.4296(5) 1.0185(5) 0.038(2) Uani 1 1 d . . .
H5F H -0.5808 -0.3822 1.0298 0.046 Uiso 1 1 calc R . .
O1A O 0.6011(5) -0.0975(3) 0.4705(2) 0.0161(10) Uani 1 1 d . . .
N2A N 0.7361(6) -0.1035(3) 0.4769(3) 0.0207(13) Uani 1 1 d . . .
C3A C 0.8120(8) -0.0735(5) 0.5429(4) 0.0289(18) Uani 1 1 d . . .
H3A H 0.7703 -0.0468 0.5825 0.035 Uiso 1 1 calc R . .
C4A C 0.9491(8) -0.0812(5) 0.5531(5) 0.0334(19) Uani 1 1 d . . .
H4A H 1.0017 -0.0605 0.5996 0.040 Uiso 1 1 calc R . .
C5A C 1.0082(9) -0.1194(5) 0.4946(5) 0.038(2) Uani 1 1 d . . .
H5A H 1.1032 -0.1244 0.5001 0.046 Uiso 1 1 calc R . .
C6A C 0.9305(8) -0.1498(5) 0.4293(5) 0.034(2) Uani 1 1 d . . .
H6A H 0.9718 -0.1766 0.3895 0.041 Uiso 1 1 calc R . .
C7A C 0.7925(8) -0.1430(4) 0.4188(4) 0.0207(15) Uani 1 1 d . . .
C8A C 0.7054(8) -0.1779(4) 0.3472(4) 0.0270(17) Uani 1 1 d . . .
C9A C 0.7737(9) -0.1711(5) 0.2798(4) 0.0331(19) Uani 1 1 d . . .
H9A H 0.8724 -0.1409 0.2802 0.040 Uiso 1 1 calc R . .
C10A C 0.6992(10) -0.2073(5) 0.2143(4) 0.040(2) Uani 1 1 d . . .
H10A H 0.7449 -0.2036 0.1686 0.048 Uiso 1 1 calc R . .
C11A C 0.5540(9) -0.2502(5) 0.2158(4) 0.035(2) Uani 1 1 d . . .
H11A H 0.4992 -0.2763 0.1708 0.042 Uiso 1 1 calc R . .
C12A C 0.4894(9) -0.2547(4) 0.2834(4) 0.0280(18) Uani 1 1 d . . .
H12A H 0.3909 -0.2850 0.2840 0.034 Uiso 1 1 calc R . .
N13A N 0.5640(6) -0.2167(3) 0.3488(3) 0.0213(13) Uani 1 1 d . . .
O1B O -0.1983(5) -0.0971(3) 0.9740(3) 0.0216(11) Uani 1 1 d . . .
N2B N -0.3390(7) -0.1015(4) 0.9804(4) 0.0280(15) Uani 1 1 d . . .
C3B C -0.3812(10) -0.0750(7) 1.0497(5) 0.051(2) Uani 1 1 d . . .
H3B H -0.3124 -0.0511 1.0903 0.061 Uiso 1 1 calc R . .
C4B C -0.5278(11) -0.0846(8) 1.0581(6) 0.068(3) Uani 1 1 d . . .
H4B H -0.5601 -0.0671 1.1052 0.081 Uiso 1 1 calc R . .
C5B C -0.6260(11) -0.1188(8) 0.9994(6) 0.077(3) Uani 1 1 d . . .
H5B H -0.7260 -0.1254 1.0056 0.093 Uiso 1 1 calc R . .
C6B C -0.5782(9) -0.1438(8) 0.9310(5) 0.067(3) Uani 1 1 d . . .
H6B H -0.6466 -0.1661 0.8900 0.081 Uiso 1 1 calc R . .
C7B C -0.4347(8) -0.1374(5) 0.9203(4) 0.0322(19) Uani 1 1 d . . .
C8B C -0.3831(8) -0.1691(5) 0.8486(4) 0.0239(16) Uani 1 1 d . . .
C9B C -0.4443(8) -0.1577(5) 0.7827(4) 0.0317(18) Uani 1 1 d . . .
H9B H -0.5134 -0.1276 0.7843 0.038 Uiso 1 1 calc R . .
C10B C -0.4034(8) -0.1905(5) 0.7159(4) 0.0319(19) Uani 1 1 d . . .
H10B H -0.4452 -0.1852 0.6704 0.038 Uiso 1 1 calc R . .
C11B C -0.2993(9) -0.2315(5) 0.7170(4) 0.037(2) Uani 1 1 d . . .
H11B H -0.2668 -0.2534 0.6716 0.044 Uiso 1 1 calc R . .
C12B C -0.2433(8) -0.2408(4) 0.7820(4) 0.0278(18) Uani 1 1 d . . .
H12B H -0.1747 -0.2711 0.7806 0.033 Uiso 1 1 calc R . .
N13B N -0.2804(6) -0.2089(3) 0.8492(3) 0.0206(13) Uani 1 1 d . . .
O1E O 0.3645(5) -0.3386(3) 0.4413(3) 0.0244(11) Uani 1 1 d . . .
O2E O 0.5839(5) -0.2792(3) 0.4949(3) 0.0250(11) Uani 1 1 d . . .
C2E C 0.4792(8) -0.3419(4) 0.4734(4) 0.0241(16) Uani 1 1 d . . .
C3E C 0.4912(8) -0.4236(4) 0.4870(4) 0.0283(18) Uani 1 1 d . . .
C4E C 0.3886(9) -0.4969(4) 0.4489(4) 0.0262(17) Uani 1 1 d . . .
H4E H 0.3159 -0.4937 0.4151 0.031 Uiso 1 1 calc R . .
C5E C 0.6020(9) -0.4271(5) 0.5375(4) 0.0311(19) Uani 1 1 d . . .
H5E H 0.6691 -0.3782 0.5617 0.037 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
O9C Co1 O9C 180.0 2_656 .
O9C Co1 O2D 91.61(19) 2_656 2_656
O9C Co1 O2D 88.39(19) 2_656 .
O9C Co1 O2D 88.39(19) . 2_656
O9C Co1 O2D 91.61(19) . .
O9C Co1 O1A 92.00(18) . .
O9C Co1 O1A 88.00(18) . 2_656
O9C Co1 O1A 92.00(18) 2_656 2_656
O9C Co1 O1A 88.00(18) 2_656 .
O2D Co1 O2D 180.0 . 2_656
O2D Co1 O1A 92.98(17) . 2_656
O2D Co1 O1A 87.02(17) 2_656 2_656
O2D Co1 O1A 87.02(17) . .
O2D Co1 O1A 92.98(17) 2_656 .
O1A Co1 O1A 180.00(17) . 2_656
O2C Co2 O2C 180.0 2_557 .
O2C Co2 O1B 92.31(18) . 2_557
O2C Co2 O1B 87.69(18) 2_557 2_557
O2C Co2 O1B 87.70(18) . .
O2C Co2 O1B 92.30(18) 2_557 .
O9D Co2 O2C 88.80(19) 1_556 2_557
O9D Co2 O2C 91.20(19) 2_556 2_557
O9D Co2 O2C 91.20(19) 1_556 .
O9D Co2 O2C 88.80(19) 2_556 .
O9D Co2 O9D 180.0 2_556 1_556
O9D Co2 O1B 89.91(19) 1_556 .
O9D Co2 O1B 90.09(19) 2_556 .
O9D Co2 O1B 90.09(19) 1_556 2_557
O9D Co2 O1B 89.91(19) 2_556 2_557
O1B Co2 O1B 180.0 2_557 .
O1C Co3 O10D 98.9(2) . 1_556
O1C Co3 O1F 101.50(19) . .
O1C Co3 O2F 163.23(18) . .
O1C Co3 C2F 133.4(2) . .
O1C Co3 O1B 98.33(19) . .
O1C Co3 N13B 86.7(2) . .
O10D Co3 O1F 91.4(2) 1_556 .
O10D Co3 O2F 87.07(19) 1_556 .
O10D Co3 C2F 87.5(2) 1_556 .
O10D Co3 N13B 170.0(2) 1_556 .
O1F Co3 O2F 62.51(19) . .
O1F Co3 C2F 32.0(2) . .
O1F Co3 N13B 95.6(2) . .
O2F Co3 C2F 30.6(2) . .
O1B Co3 O10D 91.58(19) . 1_556
O1B Co3 O1F 159.22(19) . .
O1B Co3 O2F 97.13(19) . .
O1B Co3 C2F 127.7(2) . .
O1B Co3 N13B 79.4(2) . .
N13B Co3 O2F 89.8(2) . .
N13B Co3 C2F 94.7(2) . .
O10C Co4 N13A 171.4(2) . .
O10C Co4 O1E 90.96(19) . .
O10C Co4 O2E 87.67(19) . .
O10C Co4 C2E 89.0(2) . .
O1D Co4 O10C 97.97(19) . .
O1D Co4 O1A 97.22(18) . .
O1D Co4 N13A 87.6(2) . .
O1D Co4 O1E 102.17(19) . .
O1D Co4 O2E 163.73(17) . .
O1D Co4 C2E 133.3(2) . .
O1A Co4 O10C 92.97(18) . .
O1A Co4 N13A 79.84(19) . .
O1A Co4 O1E 159.48(18) . .
O1A Co4 O2E 97.72(18) . .
O1A Co4 C2E 128.7(2) . .
N13A Co4 C2E 91.9(2) . .
O1E Co4 N13A 94.21(19) . .
O1E Co4 O2E 62.31(18) . .
O1E Co4 C2E 31.2(2) . .
O2E Co4 N13A 88.7(2) . .
O2E Co4 C2E 31.1(2) . .
C2C O1C Co3 127.6(4) . .
C2C O2C Co2 132.6(5) . .
O1C C2C C3C 116.9(6) . .
O2C C2C O1C 126.2(6) . .
O2C C2C C3C 116.9(6) . .
C4C C3C C2C 118.9(6) . .
C8C C3C C2C 122.1(6) . .
C8C C3C C4C 119.1(6) . .
C3C C4C H4C 120.0 . .
C5C C4C C3C 120.1(6) . .
C5C C4C H4C 120.0 . .
C4C C5C H5C 120.1 . .
C4C C5C C6C 119.9(7) . .
C6C C5C H5C 120.1 . .
C5C C6C C9C 118.6(6) . .
C7C C6C C5C 119.9(6) . .
C7C C6C C9C 121.5(6) . .
C6C C7C H7C 120.0 . .
C6C C7C C8C 120.1(6) . .
C8C C7C H7C 120.0 . .
C3C C8C C7C 120.8(6) . .
C3C C8C H8C 119.6 . .
C7C C8C H8C 119.6 . .
C9C O9C Co1 135.3(4) . .
O9C C9C C6C 116.4(5) . .
O10C C9C C6C 120.9(6) . .
O10C C9C O9C 122.7(6) . .
C9C O10C Co4 124.7(4) . .
C2D O1D Co4 128.4(4) . .
C2D O2D Co1 131.1(5) . .
O1D C2D O2D 126.9(6) . .
O1D C2D C3D 117.4(6) . .
O2D C2D C3D 115.7(6) . .
C4D C3D C2D 121.8(6) . .
C8D C3D C2D 119.2(6) . .
C8D C3D C4D 119.0(6) . .
C3D C4D H4D 119.1 . .
C5D C4D C3D 121.8(7) . .
C5D C4D H4D 119.1 . .
C4D C5D H5D 120.4 . .
C4D C5D C6D 119.1(6) . .
C6D C5D H5D 120.4 . .
C5D C6D C7D 120.9(6) . .
C5D C6D C9D 121.8(6) . .
C7D C6D C9D 117.3(6) . .
C6D C7D H7D 120.4 . .
C8D C7D C6D 119.2(7) . .
C8D C7D H7D 120.4 . .
C3D C8D H8D 120.0 . .
C7D C8D C3D 120.0(6) . .
C7D C8D H8D 120.0 . .
C9D O9D Co2 135.3(5) . 1_554
O9D C9D C6D 115.8(6) . .
O10D C9D C6D 118.5(6) . .
O10D C9D O9D 125.7(7) . .
C9D O10D Co3 121.8(5) . 1_554
C2F O1F Co3 89.3(4) . .
C2F O2F Co3 86.5(5) . .
O1F C2F Co3 58.7(4) . .
O1F C2F C3F 119.4(7) . .
O2F C2F Co3 62.9(4) . .
O2F C2F O1F 121.4(7) . .
O2F C2F C3F 119.2(7) . .
C3F C2F Co3 176.2(6) . .
C4F C3F C2F 118.5(7) . .
C5F C3F C2F 118.8(7) . .
C5F C3F C4F 122.6(7) . .
C3F C4F H4F 120.8 . .
C5F C4F C3F 118.4(7) 2_447 .
C5F C4F H4F 120.8 2_447 .
C3F C5F C4F 118.9(7) . 2_447
C3F C5F H5F 120.5 . .
C4F C5F H5F 120.5 2_447 .
Co4 O1A Co1 111.7(2) . .
N2A O1A Co1 134.6(3) . .
N2A O1A Co4 111.8(3) . .
O1A N2A C3A 118.7(5) . .
O1A N2A C7A 120.2(5) . .
C3A N2A C7A 121.1(6) . .
N2A C3A H3A 119.6 . .
N2A C3A C4A 120.8(7) . .
C4A C3A H3A 119.6 . .
C3A C4A H4A 120.7 . .
C3A C4A C5A 118.7(8) . .
C5A C4A H4A 120.7 . .
C4A C5A H5A 120.1 . .
C6A C5A C4A 119.8(7) . .
C6A C5A H5A 120.1 . .
C5A C6A H6A 119.1 . .
C5A C6A C7A 121.8(7) . .
C7A C6A H6A 119.1 . .
N2A C7A C6A 117.8(6) . .
N2A C7A C8A 120.3(6) . .
C6A C7A C8A 121.9(6) . .
C9A C8A C7A 119.4(7) . .
N13A C8A C7A 119.1(7) . .
N13A C8A C9A 121.6(7) . .
C8A C9A H9A 119.8 . .
C10A C9A C8A 120.4(8) . .
C10A C9A H9A 119.8 . .
C9A C10A H10A 120.9 . .
C9A C10A C11A 118.2(7) . .
C11A C10A H10A 120.9 . .
C10A C11A H11A 120.0 . .
C12A C11A C10A 119.9(7) . .
C12A C11A H11A 120.0 . .
C11A C12A H12A 119.2 . .
N13A C12A C11A 121.5(8) . .
N13A C12A H12A 119.2 . .
C8A N13A Co4 121.3(5) . .
C8A N13A C12A 118.3(7) . .
C12A N13A Co4 120.2(5) . .
Co3 O1B Co2 112.6(2) . .
N2B O1B Co2 134.1(4) . .
N2B O1B Co3 112.4(4) . .
O1B N2B C3B 117.3(6) . .
O1B N2B C7B 119.3(6) . .
C7B N2B C3B 123.2(7) . .
N2B C3B H3B 121.1 . .
N2B C3B C4B 117.7(8) . .
C4B C3B H3B 121.1 . .
C3B C4B H4B 119.6 . .
C5B C4B C3B 120.8(9) . .
C5B C4B H4B 119.6 . .
C4B C5B H5B 120.3 . .
C4B C5B C6B 119.4(9) . .
C6B C5B H5B 120.3 . .
C5B C6B H6B 119.0 . .
C7B C6B C5B 122.0(9) . .
C7B C6B H6B 119.0 . .
N2B C7B C6B 116.9(7) . .
N2B C7B C8B 120.5(6) . .
C6B C7B C8B 122.6(7) . .
C9B C8B C7B 118.6(7) . .
N13B C8B C7B 118.9(6) . .
N13B C8B C9B 122.5(6) . .
C8B C9B H9B 120.4 . .
C10B C9B C8B 119.3(7) . .
C10B C9B H9B 120.4 . .
C9B C10B H10B 121.1 . .
C9B C10B C11B 117.8(8) . .
C11B C10B H10B 121.1 . .
C10B C11B H11B 119.6 . .
C12B C11B C10B 120.7(7) . .
C12B C11B H11B 119.6 . .
C11B C12B H12B 118.4 . .
C11B C12B N13B 123.2(7) . .
N13B C12B H12B 118.4 . .
C8B N13B Co3 122.1(4) . .
C8B N13B C12B 116.4(6) . .
C12B N13B Co3 121.2(5) . .
C2E O1E Co4 89.2(4) . .
C2E O2E Co4 86.0(4) . .
O1E C2E Co4 59.6(3) . .
O1E C2E C3E 118.8(6) . .
O2E C2E Co4 63.0(4) . .
O2E C2E O1E 122.6(6) . .
O2E C2E C3E 118.6(7) . .
C3E C2E Co4 178.1(6) . .
C4E C3E C2E 118.9(7) . .
C5E C3E C2E 119.7(6) . .
C5E C3E C4E 121.4(7) . .
C3E C4E H4E 120.5 . .
C5E C4E C3E 119.0(7) 2_646 .
C5E C4E H4E 120.5 2_646 .
C3E C5E H5E 120.2 . .
C4E C5E C3E 119.6(7) 2_646 .
C4E C5E H5E 120.2 2_646 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O9C 2.011(5) 2_656
Co1 O9C 2.011(5) .
Co1 O2D 2.061(4) 2_656
Co1 O2D 2.061(4) .
Co1 O1A 2.172(4) 2_656
Co1 O1A 2.172(4) .
Co2 O2C 2.063(4) .
Co2 O2C 2.063(4) 2_557
Co2 O9D 2.020(5) 1_556
Co2 O9D 2.020(5) 2_556
Co2 O1B 2.156(4) 2_557
Co2 O1B 2.156(4) .
Co3 O1C 2.041(5) .
Co3 O10D 2.065(5) 1_556
Co3 O1F 2.103(5) .
Co3 O2F 2.195(5) .
Co3 C2F 2.461(8) .
Co3 O1B 2.058(5) .
Co3 N13B 2.169(6) .
Co4 O10C 2.086(5) .
Co4 O1D 2.033(4) .
Co4 O1A 2.059(5) .
Co4 N13A 2.188(6) .
Co4 O1E 2.109(5) .
Co4 O2E 2.183(5) .
Co4 C2E 2.445(7) .
O1C C2C 1.267(8) .
O2C C2C 1.252(7) .
C2C C3C 1.516(9) .
C3C C4C 1.403(10) .
C3C C8C 1.390(8) .
C4C H4C 0.9500 .
C4C C5C 1.393(9) .
C5C H5C 0.9500 .
C5C C6C 1.402(8) .
C6C C7C 1.380(9) .
C6C C9C 1.477(9) .
C7C H7C 0.9500 .
C7C C8C 1.391(9) .
C8C H8C 0.9500 .
O9C C9C 1.296(8) .
C9C O10C 1.259(7) .
O1D C2D 1.261(8) .
O2D C2D 1.263(8) .
C2D C3D 1.513(9) .
C3D C4D 1.415(9) .
C3D C8D 1.396(9) .
C4D H4D 0.9500 .
C4D C5D 1.352(9) .
C5D H5D 0.9500 .
C5D C6D 1.391(10) .
C6D C7D 1.411(9) .
C6D C9D 1.514(9) .
C7D H7D 0.9500 .
C7D C8D 1.389(9) .
C8D H8D 0.9500 .
O9D Co2 2.020(5) 1_554
O9D C9D 1.274(8) .
C9D O10D 1.271(8) .
O10D Co3 2.065(5) 1_554
O1F C2F 1.303(9) .
O2F C2F 1.256(9) .
C2F C3F 1.533(10) .
C3F C4F 1.414(10) .
C3F C5F 1.373(11) .
C4F H4F 0.9500 .
C4F C5F 1.408(11) 2_447
C5F C4F 1.408(11) 2_447
C5F H5F 0.9500 .
O1A N2A 1.340(7) .
N2A C3A 1.355(9) .
N2A C7A 1.369(8) .
C3A H3A 0.9500 .
C3A C4A 1.380(10) .
C4A H4A 0.9500 .
C4A C5A 1.380(10) .
C5A H5A 0.9500 .
C5A C6A 1.353(11) .
C6A H6A 0.9500 .
C6A C7A 1.383(10) .
C7A C8A 1.495(10) .
C8A C9A 1.407(11) .
C8A N13A 1.346(9) .
C9A H9A 0.9500 .
C9A C10A 1.358(11) .
C10A H10A 0.9500 .
C10A C11A 1.395(12) .
C11A H11A 0.9500 .
C11A C12A 1.392(10) .
C12A H12A 0.9500 .
C12A N13A 1.361(8) .
O1B N2B 1.346(7) .
N2B C3B 1.382(10) .
N2B C7B 1.377(9) .
C3B H3B 0.9500 .
C3B C4B 1.391(12) .
C4B H4B 0.9500 .
C4B C5B 1.367(13) .
C5B H5B 0.9500 .
C5B C6B 1.384(12) .
C6B H6B 0.9500 .
C6B C7B 1.377(11) .
C7B C8B 1.483(10) .
C8B C9B 1.402(10) .
C8B N13B 1.355(9) .
C9B H9B 0.9500 .
C9B C10B 1.372(11) .
C10B H10B 0.9500 .
C10B C11B 1.381(11) .
C11B H11B 0.9500 .
C11B C12B 1.352(11) .
C12B H12B 0.9500 .
C12B N13B 1.357(8) .
O1E C2E 1.268(8) .
O2E C2E 1.265(8) .
C2E C3E 1.505(10) .
C3E C4E 1.444(9) .
C3E C5E 1.427(10) .
C4E H4E 0.9500 .
C4E C5E 1.400(10) 2_646
C5E C4E 1.400(10) 2_646
C5E H5E 0.9500 .
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
_geom_torsion_site_symmetry_4
Co1 O9C C9C C6C 134.2(5) . .
Co1 O9C C9C O10C -48.7(9) . .
Co1 O2D C2D O1D -3.6(10) . .
Co1 O2D C2D C3D 178.0(4) . .
Co1 O1A N2A C3A 47.5(9) . .
Co1 O1A N2A C7A -135.9(5) . .
Co2 O2C C2C O1C 4.6(11) . .
Co2 O2C C2C C3C -175.9(4) . .
Co2 O9D C9D C6D -131.8(5) 1_554 .
Co2 O9D C9D O10D 46.7(10) 1_554 .
Co2 O1B N2B C3B -54.7(9) . .
Co2 O1B N2B C7B 130.2(6) . .
Co3 O1C C2C O2C 36.2(10) . .
Co3 O1C C2C C3C -143.3(5) . .
Co3 O1F C2F O2F 5.5(7) . .
Co3 O1F C2F C3F -176.2(6) . .
Co3 O2F C2F O1F -5.3(7) . .
Co3 O2F C2F C3F 176.4(6) . .
Co3 O1B N2B C3B 113.2(7) . .
Co3 O1B N2B C7B -61.9(7) . .
Co4 O1D C2D O2D -36.4(9) . .
Co4 O1D C2D C3D 142.0(5) . .
Co4 O1A N2A C3A -115.0(6) . .
Co4 O1A N2A C7A 61.6(7) . .
Co4 O1E C2E O2E -0.8(7) . .
Co4 O1E C2E C3E 178.7(6) . .
Co4 O2E C2E O1E 0.8(7) . .
Co4 O2E C2E C3E -178.7(6) . .
O1C C2C C3C C4C 177.0(6) . .
O1C C2C C3C C8C -3.7(10) . .
O2C C2C C3C C4C -2.6(10) . .
O2C C2C C3C C8C 176.8(6) . .
C2C C3C C4C C5C -178.7(6) . .
C2C C3C C8C C7C 179.9(6) . .
C3C C4C C5C C6C 0.0(11) . .
C4C C3C C8C C7C -0.7(10) . .
C4C C5C C6C C7C -3.2(11) . .
C4C C5C C6C C9C 178.9(6) . .
C5C C6C C7C C8C 4.5(10) . .
C5C C6C C9C O9C -17.1(9) . .
C5C C6C C9C O10C 165.7(6) . .
C6C C7C C8C C3C -2.5(10) . .
C6C C9C O10C Co4 174.8(4) . .
C7C C6C C9C O9C 165.1(6) . .
C7C C6C C9C O10C -12.1(10) . .
C8C C3C C4C C5C 2.0(11) . .
O9C C9C O10C Co4 -2.1(9) . .
C9C C6C C7C C8C -177.7(6) . .
O1D C2D C3D C4D -1.6(9) . .
O1D C2D C3D C8D -179.9(6) . .
O2D C2D C3D C4D 176.9(6) . .
O2D C2D C3D C8D -1.3(9) . .
C2D C3D C4D C5D -179.4(6) . .
C2D C3D C8D C7D 177.4(6) . .
C3D C4D C5D C6D 2.5(11) . .
C4D C3D C8D C7D -0.9(10) . .
C4D C5D C6D C7D -1.9(10) . .
C4D C5D C6D C9D 176.4(6) . .
C5D C6D C7D C8D -0.1(10) . .
C5D C6D C9D O9D -160.3(6) . .
C5D C6D C9D O10D 21.2(10) . .
C6D C7D C8D C3D 1.5(10) . .
C6D C9D O10D Co3 -177.5(4) . 1_554
C7D C6D C9D O9D 18.1(9) . .
C7D C6D C9D O10D -160.5(6) . .
C8D C3D C4D C5D -1.1(11) . .
O9D C9D O10D Co3 4.1(10) . 1_554
C9D C6D C7D C8D -178.4(6) . .
O1F C2F C3F C4F 3.6(11) . .
O1F C2F C3F C5F -172.4(7) . .
O2F C2F C3F C4F -178.1(7) . .
O2F C2F C3F C5F 6.0(11) . .
C2F C3F C4F C5F -178.9(7) . 2_447
C2F C3F C5F C4F 178.9(7) . 2_447
C4F C3F C5F C4F 3.1(14) . 2_447
C5F C3F C4F C5F -3.1(14) . 2_447
O1A N2A C3A C4A 177.3(7) . .
O1A N2A C7A C6A -177.8(6) . .
O1A N2A C7A C8A 1.7(10) . .
N2A C3A C4A C5A 0.6(12) . .
N2A C7A C8A C9A 140.1(7) . .
N2A C7A C8A N13A -41.3(9) . .
C3A N2A C7A C6A -1.3(10) . .
C3A N2A C7A C8A 178.2(7) . .
C3A C4A C5A C6A -1.3(13) . .
C4A C5A C6A C7A 0.7(14) . .
C5A C6A C7A N2A 0.6(12) . .
C5A C6A C7A C8A -178.9(8) . .
C6A C7A C8A C9A -40.4(10) . .
C6A C7A C8A N13A 138.2(7) . .
C7A N2A C3A C4A 0.7(11) . .
C7A C8A C9A C10A 175.2(7) . .
C7A C8A N13A Co4 11.2(8) . .
C7A C8A N13A C12A -174.0(6) . .
C8A C9A C10A C11A 0.8(12) . .
C9A C8A N13A Co4 -170.3(5) . .
C9A C8A N13A C12A 4.6(10) . .
C9A C10A C11A C12A 0.1(13) . .
C10A C11A C12A N13A 1.3(12) . .
C11A C12A N13A Co4 171.3(6) . .
C11A C12A N13A C8A -3.6(10) . .
N13A C8A C9A C10A -3.3(11) . .
O1B N2B C3B C4B -175.7(9) . .
O1B N2B C7B C6B 177.0(8) . .
O1B N2B C7B C8B -1.4(11) . .
N2B C3B C4B C5B -0.2(18) . .
N2B C7B C8B C9B -140.7(8) . .
N2B C7B C8B N13B 40.3(11) . .
C3B N2B C7B C6B 2.2(13) . .
C3B N2B C7B C8B -176.2(8) . .
C3B C4B C5B C6B 0(2) . .
C4B C5B C6B C7B 2(2) . .
C5B C6B C7B N2B -2.7(17) . .
C5B C6B C7B C8B 175.7(11) . .
C6B C7B C8B C9B 41.0(13) . .
C6B C7B C8B N13B -138.1(10) . .
C7B N2B C3B C4B -0.8(14) . .
C7B C8B C9B C10B -176.5(7) . .
C7B C8B N13B Co3 -10.3(9) . .
C7B C8B N13B C12B 176.3(6) . .
C8B C9B C10B C11B -1.9(12) . .
C9B C8B N13B Co3 170.7(5) . .
C9B C8B N13B C12B -2.7(10) . .
C9B C10B C11B C12B 1.9(12) . .
C10B C11B C12B N13B -2.3(12) . .
C11B C12B N13B Co3 -170.9(6) . .
C11B C12B N13B C8B 2.7(10) . .
N13B C8B C9B C10B 2.5(11) . .
O1E C2E C3E C4E 14.1(11) . .
O1E C2E C3E C5E -165.4(7) . .
O2E C2E C3E C4E -166.4(7) . .
O2E C2E C3E C5E 14.2(11) . .
C2E C3E C4E C5E -178.9(7) . 2_646
C2E C3E C5E C4E 178.9(7) . 2_646
C4E C3E C5E C4E -0.6(13) . 2_646
C5E C3E C4E C5E 0.6(13) . 2_646
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
1 0.039 0.500 0.491 1013.8 213.0
