#------------------------------------------------------------------------------
#$Date: 2025-08-20 19:06:18 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/75/4127519.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_4127519
loop_
_publ_author_name
'Song, Fangyuan'
'Al-Ameed, Karrar'
'Schilling, Mauro'
'Fox, Thomas'
'Luber, Sandra'
'Patzke, Greta R.'
_publ_section_title
;
 Mechanistically Driven Control over Cubane Oxo Cluster Catalysts.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8846
_journal_page_last               8857
_journal_paper_doi               10.1021/jacs.9b01356
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C48 H46 Co4 N8 O14, 2(N1 O3)'
_chemical_formula_sum            'C48 H46 Co4 N10 O20'
_chemical_formula_weight         1318.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-08-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 116.258(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.5898(6)
_cell_length_b                   11.9550(2)
_cell_length_c                   21.4009(6)
_cell_measurement_reflns_used    12904
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      77.9620
_cell_measurement_theta_min      4.2880
_cell_volume                     5183.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.9b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -61.00  25.00   0.50    6.50    --  -51.91  38.00   0.00  172
  2  ω    -25.00  61.00   0.50    6.50    --   51.91 -38.00  60.00  172
  3  ω     30.00  77.00   0.50   26.00    --  105.75 -45.00 -30.00   94
  4  ω     35.00 121.00   0.50   26.00    --  105.75 -61.00  30.00  172
  5  ω     96.00 178.00   0.50   26.00    --  105.75  15.00  90.00  164
  6  ω     97.00 178.00   0.50   26.00    --  105.75  30.00 120.00  162
  7  ω     99.00 178.00   0.50   26.00    --  105.75 111.00 120.00  158
  8  ω     99.00 178.00   0.50   26.00    --  105.75 111.00-120.00  158
  9  ω     96.00 178.00   0.50   26.00    --  105.75  15.00-120.00  164
 10  ω     59.00 151.00   0.50   26.00    --  105.75 178.00 120.00  184
 11  ω     28.00  69.00   0.50   26.00    --  105.75 -30.00 -90.00   82
 12  ω     28.00  69.00   0.50   26.00    --  105.75 -30.00 -30.00   82
 13  ω     31.00 131.00   0.50   26.00    --  105.75 -85.00  -2.00  200
 14  ω     39.00  68.00   0.50   26.00    --  105.75 -45.00 150.00   58
 15  ω     28.00  69.00   0.50   26.00    --  105.75 -30.00  90.00   82
 16  ω     30.00  77.00   0.50   26.00    --  105.75 -45.00  60.00   94
 17  ω     30.00  99.00   0.50    6.50    --   51.91-125.00 -30.00  138
 18  ω     30.00  77.00   0.50   26.00    --  105.75 -45.00  30.00   94
 19  ω     28.00  69.00   0.50   26.00    --  105.75 -30.00-180.00   82
 20  ω     30.00  77.00   0.50   26.00    --  105.75 -45.00-180.00   94
 21  ω   -129.00 -43.00   0.50    6.50    --  -51.91 -38.00 -30.00  172
 22  ω   -126.00 -70.00   0.50    6.50    --  -51.91-125.00 -90.00  112
 23  ω   -127.00 -82.00   0.50    6.50    --  -51.91 -99.00  60.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0666367000
_diffrn_orient_matrix_UB_12      0.0620784000
_diffrn_orient_matrix_UB_13      0.0301967000
_diffrn_orient_matrix_UB_21      -0.0303778000
_diffrn_orient_matrix_UB_22      0.0955527000
_diffrn_orient_matrix_UB_23      0.0246463000
_diffrn_orient_matrix_UB_31      0.0204052000
_diffrn_orient_matrix_UB_32      -0.0602400000
_diffrn_orient_matrix_UB_33      0.0701487000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27903
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.484
_diffrn_reflns_theta_min         4.294
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.631
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.9b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic pinkish violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       plate
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.021
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         5291
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0507
_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)+(0.1078P)²+6.0174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4649
_reflns_number_total             5291
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b01356_si_002.cif
_cod_data_source_block           1891290(2-Co4-NO3final)
_cod_original_cell_volume        5183.2(2)
_cod_database_code               4127519
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C48 H46 Co4 N10 O20'
_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 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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. Restrained distances
 O9A-O10A
 2.15 with sigma of 0.005
 O9A-O8A
 2.15 with sigma of 0.005
 O8A-O10A
 2.15 with sigma of 0.005
 O9B-O10B
 2.15 with sigma of 0.005
 O9B-O8B
 2.15 with sigma of 0.005
 O10B-O8B
 2.15 with sigma of 0.005
 Co1-O6B \\sim Co1-O6A
 with sigma of 0.005
 O6B-C23A \\sim O6A-C23B
 with sigma of 0.005
 O7A-C23A \\sim O7B-C23B
 with sigma of 0.005
 C23A-C24A \\sim C24B-C23B
 with sigma of 0.005
 O9B-N5B \\sim O9A-N5A \\sim O8A-N5A \\sim O10A-N5A \\sim O10B-N5B \\sim O8B-N5B
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
O6A \\sim O6B \\sim O7A \\sim O7B \\sim C23A \\sim C23B \\sim C24A \\sim C24B:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.08
O8A \\sim O8B \\sim O9A \\sim O9B \\sim O10A \\sim O10B \\sim N5A \\sim N5B:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 O6A, O6B, O7A, O7B, C23A, C23B, C24A, C24B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 O8A, O8B, O9A, O9B, O10A, O10B, N5A, N5B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O6B)=Sof(O7B)=Sof(C23B)=Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(O6A)=Sof(O7A)=Sof(C23A)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
 Sof(O8B)=Sof(O9B)=Sof(O10B)=Sof(N5B)=1-FVAR(2)
 Sof(O8A)=Sof(O9A)=Sof(O10A)=Sof(N5A)=FVAR(2)
6.a Rotating group:
 O5(H5A)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3A), C4(H4A), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C19(H19), C20(H20), C21(H21), C22(H22)
6.c Idealised Me refined as rotating group:
 C24A(H24A,H24B,H24C), C24B(H24D,H24E,H24F)
6.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.646
_oxdiff_exptl_absorpt_empirical_full_min 0.683
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.44246(2) 0.81602(4) 0.17404(3) 0.03027(17) Uani 1 1 d D . . . .
Co2 Co 0.44552(2) 0.61436(4) 0.27401(2) 0.02683(16) Uani 1 1 d . . . . .
O1 O 0.45279(10) 0.79251(18) 0.27422(11) 0.0271(4) Uani 1 1 d . . . . .
O2 O 0.54604(11) 0.63432(18) 0.31997(10) 0.0279(4) Uani 1 1 d . . . . .
O3 O 0.41595(13) 0.9504(2) 0.31057(15) 0.0417(6) Uani 1 1 d . . . . .
H3 H 0.450119 0.953721 0.348689 0.25(7) Uiso 1 1 calc GR . . . .
O4 O 0.59166(14) 0.5840(2) 0.43642(11) 0.0439(6) Uani 1 1 d . . . . .
H4 H 0.582863 0.652131 0.437111 0.09(2) Uiso 1 1 calc GR . . . .
O5 O 0.44895(18) 0.9910(3) 0.1823(2) 0.0663(10) Uani 1 1 d . . . . .
H5A H 0.411293 1.022109 0.178889 0.11(3) Uiso 1 1 d GR . . . .
H5B H 0.470(4) 0.979(6) 0.159(3) 0.09(2) Uiso 1 1 d . . . . .
O6A O 0.4240(4) 0.8074(9) 0.0728(2) 0.0395(13) Uani 0.721(12) 1 d D U P A 1
O6B O 0.4359(13) 0.800(3) 0.0772(6) 0.0399(14) Uani 0.279(12) 1 d D U P A 2
O7A O 0.4301(3) 0.9806(4) 0.0425(3) 0.0653(19) Uani 0.721(12) 1 d D U P A 1
O7B O 0.4805(6) 0.9580(9) 0.0701(5) 0.047(3) Uani 0.279(12) 1 d D U P A 2
O8A O 0.1737(4) 0.6386(7) 0.2363(3) 0.117(3) Uani 0.636(6) 1 d D U P B 1
O8B O 0.2060(6) 0.6749(10) 0.4551(6) 0.114(4) Uani 0.364(6) 1 d D U P B 2
O9A O 0.1574(4) 0.6019(5) 0.3252(4) 0.098(3) Uani 0.636(6) 1 d D U P B 1
O9B O 0.1821(10) 0.5775(11) 0.3623(11) 0.194(10) Uani 0.364(6) 1 d D U P B 2
O10A O 0.2091(4) 0.7513(5) 0.3250(4) 0.088(2) Uani 0.636(6) 1 d D U P B 1
O10B O 0.2167(9) 0.7459(12) 0.3677(7) 0.110(5) Uani 0.364(6) 1 d D U P B 2
N1 N 0.34395(14) 0.8288(3) 0.16176(15) 0.0371(6) Uani 1 1 d . . . . .
N2 N 0.41154(15) 0.6596(2) 0.34594(15) 0.0346(6) Uani 1 1 d . . . . .
N3 N 0.47973(16) 0.4506(2) 0.31157(14) 0.0362(6) Uani 1 1 d . . . . .
N4 N 0.64778(14) 0.5632(2) 0.30470(15) 0.0372(6) Uani 1 1 d . . . . .
N5A N 0.1827(3) 0.6621(5) 0.2964(3) 0.0756(16) Uani 0.636(6) 1 d D U P B 1
N5B N 0.1983(6) 0.6681(8) 0.3938(6) 0.0821(18) Uani 0.364(6) 1 d D U P B 2
C1 C 0.28953(19) 0.8331(4) 0.1009(2) 0.0472(9) Uani 1 1 d . . . . .
H1 H 0.293988 0.829342 0.058828 0.057 Uiso 1 1 calc R . . . .
C2 C 0.2272(2) 0.8427(4) 0.0972(2) 0.0556(11) Uani 1 1 d . . . . .
H2 H 0.189379 0.847073 0.053440 0.067 Uiso 1 1 calc R . . . .
C3 C 0.22091(19) 0.8457(4) 0.1583(2) 0.0510(10) Uani 1 1 d . . . . .
H3A H 0.178393 0.849624 0.157028 0.061 Uiso 1 1 calc R . . . .
C4 C 0.27688(18) 0.8430(3) 0.2217(2) 0.0430(8) Uani 1 1 d . . . . .
H4A H 0.273440 0.846136 0.264311 0.052 Uiso 1 1 calc R . . . .
C5 C 0.33761(17) 0.8356(3) 0.22134(18) 0.0340(7) Uani 1 1 d . . . . .
C6 C 0.40342(16) 0.8391(3) 0.28865(17) 0.0320(7) Uani 1 1 d . . . . .
C7 C 0.39889(16) 0.7693(3) 0.34697(17) 0.0340(7) Uani 1 1 d . . . . .
C8 C 0.3837(2) 0.8147(4) 0.3974(2) 0.0489(10) Uani 1 1 d . . . . .
H8 H 0.377363 0.893072 0.398866 0.059 Uiso 1 1 calc R . . . .
C9 C 0.3778(2) 0.7446(4) 0.4458(2) 0.0585(12) Uani 1 1 d . . . . .
H9 H 0.365345 0.773978 0.479485 0.070 Uiso 1 1 calc R . . . .
C10 C 0.3901(3) 0.6315(4) 0.4447(2) 0.0550(11) Uani 1 1 d . . . . .
H10 H 0.386713 0.582051 0.477683 0.066 Uiso 1 1 calc R . . . .
C11 C 0.4075(2) 0.5926(4) 0.3945(2) 0.0448(8) Uani 1 1 d . . . . .
H11 H 0.416937 0.515220 0.394055 0.054 Uiso 1 1 calc R . . . .
C12 C 0.4431(3) 0.3562(3) 0.2971(2) 0.0470(9) Uani 1 1 d . . . . .
H12 H 0.397127 0.360378 0.267289 0.056 Uiso 1 1 calc R . . . .
C13 C 0.4710(3) 0.2534(3) 0.3246(3) 0.0648(14) Uani 1 1 d . . . . .
H13 H 0.444196 0.188342 0.314461 0.078 Uiso 1 1 calc R . . . .
C14 C 0.5370(3) 0.2469(4) 0.3663(3) 0.0646(13) Uani 1 1 d . . . . .
H14 H 0.556711 0.177264 0.385930 0.077 Uiso 1 1 calc R . . . .
C15 C 0.5752(3) 0.3418(3) 0.3797(2) 0.0542(11) Uani 1 1 d . . . . .
H15 H 0.621611 0.337862 0.407438 0.065 Uiso 1 1 calc R . . . .
C16 C 0.54495(19) 0.4436(3) 0.35216(16) 0.0369(8) Uani 1 1 d . . . . .
C17 C 0.58245(17) 0.5542(3) 0.36865(15) 0.0346(7) Uani 1 1 d . . . . .
C18 C 0.64966(18) 0.5435(3) 0.36726(17) 0.0400(8) Uani 1 1 d . . . . .
C19 C 0.7075(2) 0.5166(4) 0.4252(2) 0.0517(10) Uani 1 1 d . . . . .
H19 H 0.707083 0.501287 0.468594 0.062 Uiso 1 1 calc R . . . .
C20 C 0.7658(2) 0.5124(4) 0.4193(2) 0.0587(12) Uani 1 1 d . . . . .
H20 H 0.805977 0.493457 0.458350 0.070 Uiso 1 1 calc R . . . .
C21 C 0.7648(2) 0.5357(4) 0.3565(3) 0.0558(11) Uani 1 1 d . . . . .
H21 H 0.804637 0.535196 0.351653 0.067 Uiso 1 1 calc R . . . .
C22 C 0.70510(19) 0.5601(3) 0.2997(2) 0.0457(9) Uani 1 1 d . . . . .
H22 H 0.704735 0.575077 0.255959 0.055 Uiso 1 1 calc R . . . .
C23A C 0.4328(4) 0.8800(5) 0.0319(3) 0.0398(12) Uani 0.721(12) 1 d D U P A 1
C23B C 0.4468(12) 0.8733(12) 0.0472(9) 0.0397(14) Uani 0.279(12) 1 d D U P A 2
C24A C 0.4357(11) 0.8379(19) -0.0328(7) 0.053(3) Uani 0.721(12) 1 d D U P A 1
H24A H 0.450534 0.759885 -0.025935 0.079 Uiso 0.721(12) 1 calc GR . P A 1
H24B H 0.466668 0.883662 -0.042435 0.079 Uiso 0.721(12) 1 calc GR . P A 1
H24C H 0.391683 0.842631 -0.072170 0.079 Uiso 0.721(12) 1 calc GR . P A 1
C24B C 0.441(3) 0.845(5) -0.0237(17) 0.057(9) Uani 0.279(12) 1 d D U P A 2
H24D H 0.401397 0.798405 -0.048424 0.085 Uiso 0.279(12) 1 calc GR . P A 2
H24E H 0.479941 0.804296 -0.019010 0.085 Uiso 0.279(12) 1 calc GR . P A 2
H24F H 0.436252 0.914191 -0.050027 0.085 Uiso 0.279(12) 1 calc GR . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
12 -2 -11 0.0145
-9 5 -1 0.0359
-11 1 12 0.0069
6 -5 5 0.0306
-6 -7 -1 0.0233
-4 -5 10 0.0192
4 5 -10 0.0304
12 -1 -12 0.0116
-3 5 10 0.0198
-1 -6 8 0.0204
2 -6 -8 0.0231
13 2 -10 0.0166
3 7 4 0.0210
-13 -2 10 0.0116
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 O1 81.62(9) . 2_655
O1 Co1 O2 81.27(8) . 2_655
O1 Co1 O2 76.33(9) 2_655 2_655
O1 Co1 O5 94.41(14) . .
O1 Co1 N1 76.72(10) . .
O5 Co1 O1 93.86(12) . 2_655
O5 Co1 O2 169.72(13) . 2_655
O5 Co1 N1 88.23(13) . .
O6A Co1 O1 101.8(3) . 2_655
O6A Co1 O1 168.2(3) . .
O6A Co1 O2 88.6(3) . 2_655
O6A Co1 O5 96.6(3) . .
O6A Co1 N1 99.3(3) . .
O6B Co1 O1 166.7(9) . .
O6B Co1 O5 98.5(9) . .
O6B Co1 N1 106.4(8) . .
N1 Co1 O1 158.34(10) . 2_655
N1 Co1 O2 99.75(10) . 2_655
O2 Co2 O1 79.34(8) . .
O2 Co2 O1 81.39(8) 2_655 .
O2 Co2 O2 84.06(8) . 2_655
O2 Co2 N2 107.98(10) . .
O2 Co2 N3 77.62(11) . .
O2 Co2 N3 107.01(9) 2_655 .
O2 Co2 N4 75.74(10) 2_655 2_655
O2 Co2 N4 156.01(11) . 2_655
N2 Co2 O1 77.97(10) . .
N2 Co2 O2 153.52(11) . 2_655
N2 Co2 N3 98.71(11) . .
N2 Co2 N4 95.77(12) . 2_655
N3 Co2 O1 154.41(10) . .
N4 Co2 O1 109.70(10) 2_655 .
N4 Co2 N3 95.85(12) 2_655 .
Co1 O1 Co1 96.32(9) . 2_655
Co1 O1 Co2 99.20(9) . .
Co2 O1 Co1 101.44(9) . 2_655
C6 O1 Co1 129.84(19) . 2_655
C6 O1 Co1 116.06(18) . .
C6 O1 Co2 109.23(18) . .
Co2 O2 Co1 102.80(9) . 2_655
Co2 O2 Co1 96.29(9) 2_655 2_655
Co2 O2 Co2 94.43(8) . 2_655
C17 O2 Co1 128.87(19) . 2_655
C17 O2 Co2 111.31(18) . 2_655
C17 O2 Co2 116.3(2) . .
C23A O6A Co1 131.5(7) . .
C23B O6B Co1 123.7(18) . .
C1 N1 Co1 125.6(3) . .
C1 N1 C5 118.8(3) . .
C5 N1 Co1 115.5(2) . .
C7 N2 Co2 114.7(2) . .
C7 N2 C11 118.7(3) . .
C11 N2 Co2 126.3(3) . .
C12 N3 Co2 126.8(3) . .
C16 N3 Co2 114.4(2) . .
C16 N3 C12 118.8(3) . .
C18 N4 Co2 115.1(2) . 2_655
C18 N4 C22 117.9(3) . .
C22 N4 Co2 126.7(3) . 2_655
O8A N5A O10A 121.9(4) . .
O9A N5A O8A 118.9(4) . .
O9A N5A O10A 118.6(4) . .
O8B N5B O10B 120.2(5) . .
O9B N5B O8B 119.9(5) . .
O9B N5B O10B 118.9(5) . .
N1 C1 C2 122.2(4) . .
C3 C2 C1 118.7(4) . .
C2 C3 C4 119.7(4) . .
C5 C4 C3 118.4(4) . .
N1 C5 C4 122.1(3) . .
N1 C5 C6 115.0(3) . .
C4 C5 C6 122.8(3) . .
O1 C6 O3 113.0(3) . .
O1 C6 C5 108.4(3) . .
O1 C6 C7 108.0(2) . .
O3 C6 C5 107.8(3) . .
O3 C6 C7 108.6(3) . .
C7 C6 C5 111.0(3) . .
N2 C7 C6 115.1(3) . .
N2 C7 C8 121.7(3) . .
C8 C7 C6 123.3(3) . .
C7 C8 C9 119.1(4) . .
C10 C9 C8 119.6(4) . .
C11 C10 C9 118.2(4) . .
N2 C11 C10 122.7(4) . .
N3 C12 C13 121.7(5) . .
C14 C13 C12 119.3(5) . .
C13 C14 C15 119.6(4) . .
C14 C15 C16 119.1(5) . .
N3 C16 C15 121.4(4) . .
N3 C16 C17 115.7(3) . .
C15 C16 C17 122.8(4) . .
O2 C17 O4 111.4(3) . .
O2 C17 C16 110.0(3) . .
O2 C17 C18 107.8(3) . .
O4 C17 C16 105.7(3) . .
O4 C17 C18 110.0(3) . .
C16 C17 C18 112.1(3) . .
N4 C18 C17 114.2(3) . .
N4 C18 C19 122.4(4) . .
C19 C18 C17 123.4(3) . .
C20 C19 C18 119.2(4) . .
C21 C20 C19 119.0(4) . .
C20 C21 C22 119.4(4) . .
N4 C22 C21 122.1(4) . .
O6A C23A C24A 118.4(10) . .
O7A C23A O6A 119.3(7) . .
O7A C23A C24A 121.7(10) . .
O6B C23B O7B 129.6(17) . .
O6B C23B C24B 116(3) . .
O7B C23B C24B 111(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.071(2) .
Co1 O1 2.141(2) 2_655
Co1 O2 2.185(2) 2_655
Co1 O5 2.099(3) .
Co1 O6A 2.021(3) .
Co1 O6B 2.021(5) .
Co1 N1 2.128(3) .
Co2 O1 2.136(2) .
Co2 O2 2.116(2) 2_655
Co2 O2 2.051(2) .
Co2 N2 2.073(3) .
Co2 N3 2.127(3) .
Co2 N4 2.124(3) 2_655
O1 C6 1.398(4) .
O2 C17 1.386(4) .
O3 C6 1.398(4) .
O4 C17 1.417(4) .
O6A C23A 1.310(9) .
O6B C23B 1.17(3) .
O7A C23A 1.231(7) .
O7B C23B 1.230(8) .
O8A N5A 1.241(3) .
O8B N5B 1.248(3) .
O9A N5A 1.240(3) .
O9B N5B 1.242(3) .
O10A N5A 1.243(3) .
O10B N5B 1.248(3) .
N1 C1 1.339(5) .
N1 C5 1.347(5) .
N2 C7 1.344(5) .
N2 C11 1.347(5) .
N3 C12 1.352(5) .
N3 C16 1.342(5) .
N4 C18 1.341(5) .
N4 C22 1.346(5) .
C1 C2 1.380(6) .
C2 C3 1.376(7) .
C3 C4 1.386(6) .
C4 C5 1.378(5) .
C5 C6 1.547(5) .
C6 C7 1.542(5) .
C7 C8 1.381(5) .
C8 C9 1.383(6) .
C9 C10 1.382(7) .
C10 C11 1.378(6) .
C12 C13 1.387(6) .
C13 C14 1.361(8) .
C14 C15 1.376(8) .
C15 C16 1.393(5) .
C16 C17 1.525(5) .
C17 C18 1.537(5) .
C18 C19 1.385(5) .
C19 C20 1.378(7) .
C20 C21 1.363(7) .
C21 C22 1.390(6) .
C23A C24A 1.499(8) .
C23B C24B 1.499(9) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168333496
loop_
_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
12.0022 -1.9920 -10.9705 0.3449 -0.8253 -0.4047
-9.0271 5.0015 -1.0157 -0.3217 0.7271 -0.5567
-10.9962 0.9910 11.9714 -0.3097 0.7238 0.5557
6.0302 -5.0046 5.0074 0.2424 -0.5380 0.7758
-5.9679 -7.0040 -1.0288 -0.8635 -0.5133 0.2280
-3.9673 -5.0095 9.9799 -0.2740 -0.1122 0.9209
3.9673 5.0095 -9.9799 0.2740 0.1122 -0.9209
11.9964 -0.9909 -11.9687 0.3765 -0.7541 -0.5351
-3.0160 4.9957 10.0004 0.4111 0.8154 0.3390
-0.9636 -6.0082 7.9864 -0.1960 -0.3480 0.9025
2.0225 -5.9977 -8.0050 -0.4793 -0.8318 -0.1590
12.9838 2.0096 -9.9606 0.6892 -0.4479 -0.5548
2.9700 7.0016 4.0205 0.7540 0.6779 -0.0791
-12.9838 -2.0096 9.9606 -0.6892 0.4479 0.5548
