#------------------------------------------------------------------------------
#$Date: 2025-08-20 19:06:18 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/75/4127518.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_4127518
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(Cl O3)'
_chemical_formula_sum            'C48 H46 Cl2 Co4 N8 O20'
_chemical_formula_weight         1361.55
_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
_audit_creation_date             2018-12-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 115.686(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.3692(6)
_cell_length_b                   12.07776(19)
_cell_length_c                   21.0774(5)
_cell_measurement_reflns_used    6906
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      77.4360
_cell_measurement_theta_min      3.9590
_cell_volume                     5131.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -66.00  21.00   0.50    2.00    --  -51.66  57.00 -30.00  174
  2  ω     38.00 118.00   0.50    2.00    --   51.66  77.00 150.00  160
  3  ω    132.00 173.00   0.50    8.00    --  105.75  15.00 120.00   82
  4  ω     97.00 170.00   0.50    8.00    --  105.75  30.00   0.00  146
  5  ω    130.00 177.00   0.50    8.00    --  105.75  15.00 -30.00   94
  6  ω    142.00 177.00   0.50    8.00    --  105.75  61.00-120.00   70
  7  ω     97.00 133.00   0.50    8.00    --  105.75  30.00-180.00   72
  8  ω     91.00 136.00   0.50    8.00    --  105.75  61.00-120.00   90
  9  ω     97.00 129.00   0.50    8.00    --  105.75  61.00-180.00   64
 10  ω     77.00 116.00   0.50    8.00    --  105.75 -15.00 -30.00   78
 11  ω     72.00 109.00   0.50    8.00    --  105.75 -61.00  30.00   74
 12  ω     85.00 120.00   0.50    8.00    --  105.75 -77.00 120.00   70
 13  ω     95.00 121.00   0.50    8.00    --  105.75 -61.00 120.00   52
 14  ω     38.00  63.00   0.50    8.00    --  105.75 -15.00 -30.00   50
 15  ω     45.00  70.00   0.50    8.00    --  105.75 -45.00 -60.00   50
 16  ω     48.00  74.00   0.50    8.00    --  105.75 -45.00 -90.00   52
 17  ω     31.00  66.00   0.50    8.00    --  105.75 -45.00 -30.00   70
 18  ω     42.00  68.00   0.50    8.00    --  105.75 -61.00  30.00   52
 19  ω     33.00  68.00   0.50    8.00    --  105.75 -30.00   0.00   70
 20  ω     28.00  66.00   0.50    8.00    --  105.75 -30.00 -30.00   76
 21  ω     29.00  56.00   0.50    8.00    --  105.75 -30.00 -90.00   54
 22  ω     28.00  69.00   0.50    8.00    --  105.75 -30.00-180.00   82
 23  ω     32.00  94.00   0.50    8.00    --  105.75-111.00 -60.00  124
 24  ω     38.00  91.00   0.50    8.00    --  105.75 -61.00 120.00  106
 25  ω     50.00  77.00   0.50    8.00    --  105.75 -45.00 150.00   54
 26  ω     46.00  73.00   0.50    8.00    --  105.75 -45.00 120.00   54
 27  ω     35.00  61.00   0.50    8.00    --  105.75 -77.00 120.00   52
 28  ω     28.00  69.00   0.50    8.00    --  105.75 -30.00 150.00   82
 29  ω   -116.00 -90.00   0.50    2.00    --  -51.66 -99.00 120.00   52
 30  ω   -127.00 -82.00   0.50    2.00    --  -51.66 -99.00   0.00   90
 31  ω   -127.00-122.00   0.50    2.00    --  -51.66 -99.00 -30.00   10
;
_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      0.0134698000
_diffrn_orient_matrix_UB_12      0.0923654000
_diffrn_orient_matrix_UB_13      -0.0425519000
_diffrn_orient_matrix_UB_21      -0.0654997000
_diffrn_orient_matrix_UB_22      -0.0280753000
_diffrn_orient_matrix_UB_23      -0.0641448000
_diffrn_orient_matrix_UB_31      -0.0369597000
_diffrn_orient_matrix_UB_32      0.0833790000
_diffrn_orient_matrix_UB_33      0.0255511000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21680
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.306
_diffrn_reflns_theta_min         4.267
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.683
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pinkish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.442
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5405
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0564
_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)+(0.1015P)²+8.7939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4458
_reflns_number_total             5405
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b01356_si_002.cif
_cod_data_source_block           1891289(2-Co4-ClO3final)
_cod_original_cell_volume        5131.7(2)
_cod_database_code               4127518
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C192 H176 Cl8 Co16 N32 O80 '
_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 98.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.17
_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
 O7-H7B
 0.9 with sigma of 0.02
 O8B-O9B
 2.37 with sigma of 0.005
 O9A-O10A
 2.37 with sigma of 0.005
 O8A-O9A
 2.37 with sigma of 0.005
 O10A-O8A
 2.37 with sigma of 0.005
 O10B-O9B
 2.37 with sigma of 0.005
 O8B-O10B
 2.37 with sigma of 0.005
 Cl1A-O10A \\sim Cl1B-O8B \\sim Cl1A-O8A \\sim Cl1B-O9B \\sim Cl1B-O10B \\sim
Cl1A-O9A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Cl1A \\sim Cl1B \\sim O8A \\sim O8B \\sim O9A \\sim O9B \\sim O10A \\sim O10B:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 Cl1A, Cl1B, O8A, O8B, O9A, O9B, O10A, O10B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl1B)=Sof(O8B)=Sof(O9B)=Sof(O10B)=1-FVAR(1)
 Sof(Cl1A)=Sof(O8A)=Sof(O9A)=Sof(O10A)=FVAR(1)
6.a Rotating group:
 O7(H7A)
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:
 C24(H24A,H24B,H24C)
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 2.065
_oxdiff_exptl_absorpt_empirical_full_min 0.650
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 -0.55774(3) -0.68560(5) -0.32658(3) 0.03235(18) Uani 1 1 d . . . . .
Co2 Co -0.55545(3) -0.88514(5) -0.22577(3) 0.03017(17) Uani 1 1 d . . . . .
Cl1A Cl -0.7072(2) -0.3540(4) -0.3306(3) 0.0870(13) Uani 0.704(10) 1 d D U P A 1
Cl1B Cl -0.7133(6) -0.3448(10) -0.3577(7) 0.0884(17) Uani 0.296(10) 1 d D U P A
2
O1 O -0.54741(12) -0.7078(2) -0.22496(13) 0.0320(5) Uani 1 1 d . . . . .
O2 O -0.45398(13) -0.8655(2) -0.17934(12) 0.0306(5) Uani 1 1 d . . . . .
O3 O -0.58383(16) -0.5529(2) -0.18645(17) 0.0442(7) Uani 1 1 d . . . . .
H3 H -0.606592 -0.510964 -0.218389 0.18(5) Uiso 1 1 calc GR . . . .
O4 O -0.40994(16) -0.9163(2) -0.06215(13) 0.0424(7) Uani 1 1 d . . . . .
H4 H -0.420491 -0.851418 -0.061709 0.057(16) Uiso 1 1 calc GR . . . .
O5 O -0.57350(17) -0.6951(2) -0.42882(16) 0.0471(7) Uani 1 1 d . . . . .
O6 O -0.5642(3) -0.5206(4) -0.4556(3) 0.0967(17) Uani 1 1 d . . . . .
O7 O -0.55222(18) -0.5109(3) -0.3210(2) 0.0560(9) Uani 1 1 d D . . . .
H7A H -0.518927 -0.482989 -0.330290 0.25(7) Uiso 1 1 d GR . . . .
H7B H -0.588(3) -0.473(7) -0.323(5) 0.13(3) Uiso 1 1 d D . . . .
O8A O -0.6755(5) -0.4033(7) -0.3717(5) 0.141(4) Uani 0.704(10) 1 d D U P A 1
O8B O -0.6530(7) -0.3995(12) -0.3067(8) 0.087(5) Uani 0.296(10) 1 d D U P A 2
O9A O -0.7000(7) -0.2338(4) -0.3323(4) 0.072(2) Uani 0.704(10) 1 d D U P A 1
O9B O -0.7117(16) -0.2295(13) -0.3356(11) 0.115(11) Uani 0.296(10) 1 d D U P A 2
O10A O -0.6725(4) -0.3914(6) -0.2577(4) 0.114(3) Uani 0.704(10) 1 d D U P A 1
O10B O -0.7101(10) -0.3445(19) -0.4258(7) 0.124(7) Uani 0.296(10) 1 d D U P A 2
N1 N -0.65690(17) -0.6738(3) -0.33763(18) 0.0379(7) Uani 1 1 d . . . . .
N2 N -0.58989(17) -0.8402(3) -0.15229(17) 0.0382(7) Uani 1 1 d . . . . .
N3 N -0.52134(17) -1.0468(3) -0.18783(16) 0.0352(7) Uani 1 1 d . . . . .
N4 N -0.35076(17) -0.9367(3) -0.19443(17) 0.0376(7) Uani 1 1 d . . . . .
C1 C -0.7118(2) -0.6719(4) -0.3984(2) 0.0450(10) Uani 1 1 d . . . . .
H1 H -0.707510 -0.676185 -0.440260 0.054 Uiso 1 1 calc R . . . .
C2 C -0.7746(2) -0.6639(4) -0.4015(3) 0.0518(11) Uani 1 1 d . . . . .
H2 H -0.811880 -0.661668 -0.444615 0.062 Uiso 1 1 calc R . . . .
C3 C -0.7806(2) -0.6593(4) -0.3391(3) 0.0509(11) Uani 1 1 d . . . . .
H3A H -0.822258 -0.655878 -0.339416 0.061 Uiso 1 1 calc R . . . .
C4 C -0.7245(2) -0.6599(4) -0.2766(2) 0.0440(9) Uani 1 1 d . . . . .
H4A H -0.727714 -0.655889 -0.234138 0.053 Uiso 1 1 calc R . . . .
C5 C -0.6629(2) -0.6665(3) -0.2772(2) 0.0357(8) Uani 1 1 d . . . . .
C6 C -0.5972(2) -0.6625(3) -0.2099(2) 0.0367(8) Uani 1 1 d . . . . .
C7 C -0.6011(2) -0.7313(4) -0.1506(2) 0.0377(8) Uani 1 1 d . . . . .
C8 C -0.6153(3) -0.6860(4) -0.0980(2) 0.0518(11) Uani 1 1 d . . . . .
H8 H -0.620971 -0.609999 -0.096033 0.062 Uiso 1 1 calc R . . . .
C9 C -0.6207(3) -0.7553(5) -0.0486(3) 0.0588(13) Uani 1 1 d . . . . .
H9 H -0.631976 -0.726674 -0.014207 0.071 Uiso 1 1 calc R . . . .
C10 C -0.6094(3) -0.8673(5) -0.0507(3) 0.0550(12) Uani 1 1 d . . . . .
H10 H -0.612472 -0.915181 -0.017670 0.066 Uiso 1 1 calc R . . . .
C11 C -0.5934(2) -0.9066(4) -0.1030(2) 0.0473(10) Uani 1 1 d . . . . .
H11 H -0.584805 -0.981775 -0.104081 0.057 Uiso 1 1 calc R . . . .
C12 C -0.2934(2) -0.9415(4) -0.1998(2) 0.0428(9) Uani 1 1 d . . . . .
H12 H -0.293443 -0.928963 -0.243328 0.051 Uiso 1 1 calc R . . . .
C13 C -0.2336(2) -0.9648(4) -0.1420(3) 0.0528(11) Uani 1 1 d . . . . .
H13 H -0.194045 -0.965733 -0.146640 0.063 Uiso 1 1 calc R . . . .
C14 C -0.2339(2) -0.9862(4) -0.0784(3) 0.0560(12) Uani 1 1 d . . . . .
H14 H -0.194677 -1.003828 -0.039436 0.067 Uiso 1 1 calc R . . . .
C15 C -0.2927(2) -0.9813(4) -0.0727(2) 0.0473(10) Uani 1 1 d . . . . .
H15 H -0.293775 -0.995423 -0.029866 0.057 Uiso 1 1 calc R . . . .
C16 C -0.3503(2) -0.9553(3) -0.1315(2) 0.0396(9) Uani 1 1 d . . . . .
C17 C -0.4182(2) -0.9447(3) -0.13027(18) 0.0342(8) Uani 1 1 d . . . . .
C18 C -0.4561(2) -1.0543(3) -0.14791(19) 0.0357(8) Uani 1 1 d . . . . .
C19 C -0.4253(3) -1.1557(4) -0.1228(2) 0.0480(11) Uani 1 1 d . . . . .
H19 H -0.379527 -1.160238 -0.096823 0.058 Uiso 1 1 calc R . . . .
C20 C -0.4649(3) -1.2507(4) -0.1376(3) 0.0573(13) Uani 1 1 d . . . . .
H20 H -0.445948 -1.318894 -0.119394 0.069 Uiso 1 1 calc R . . . .
C21 C -0.5312(3) -1.2427(4) -0.1788(3) 0.0552(12) Uani 1 1 d . . . . .
H21 H -0.557943 -1.305470 -0.189898 0.066 Uiso 1 1 calc R . . . .
C22 C -0.5582(3) -1.1403(3) -0.2037(2) 0.0442(9) Uani 1 1 d . . . . .
H22 H -0.603437 -1.135311 -0.232550 0.053 Uiso 1 1 calc R . . . .
C23 C -0.5621(2) -0.6219(4) -0.4682(2) 0.0457(10) Uani 1 1 d . . . . .
C24 C -0.5633(3) -0.6604(5) -0.5340(3) 0.0641(14) Uani 1 1 d . . . . .
H24A H -0.608329 -0.662261 -0.569597 0.096 Uiso 1 1 calc GR . . . .
H24B H -0.544640 -0.733394 -0.527648 0.096 Uiso 1 1 calc GR . . . .
H24C H -0.537857 -0.610973 -0.548379 0.096 Uiso 1 1 calc GR . . . .
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'
Cl Cl 0.3639 0.7018 '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_
_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 81.55(11) . 2_454
O1 Co1 O2 76.57(10) 2_454 2_454
O1 Co1 O2 81.67(10) . 2_454
O1 Co1 O7 95.40(14) . .
O1 Co1 N1 76.46(12) . .
O5 Co1 O1 168.84(12) . .
O5 Co1 O1 100.31(12) . 2_454
O5 Co1 O2 88.04(11) . 2_454
O5 Co1 O7 95.43(14) . .
O5 Co1 N1 101.19(14) . .
O7 Co1 O1 94.15(12) . 2_454
O7 Co1 O2 170.56(13) . 2_454
O7 Co1 N1 88.42(14) . .
N1 Co1 O1 158.01(12) . 2_454
N1 Co1 O2 99.55(12) . 2_454
O2 Co2 O1 81.56(10) 2_454 .
O2 Co2 O1 79.05(10) . .
O2 Co2 O2 83.98(10) . 2_454
O2 Co2 N2 107.69(12) . .
O2 Co2 N3 107.03(11) 2_454 .
O2 Co2 N3 77.57(12) . .
O2 Co2 N4 75.78(12) 2_454 2_454
O2 Co2 N4 155.83(12) . 2_454
N2 Co2 O1 77.91(12) . .
N2 Co2 O2 153.77(12) . 2_454
N2 Co2 N3 98.53(13) . .
N2 Co2 N4 96.21(14) . 2_454
N3 Co2 O1 153.98(12) . .
N3 Co2 N4 95.67(13) . 2_454
N4 Co2 O1 110.31(11) 2_454 .
O9A Cl1A O8A 107.6(4) . .
O10A Cl1A O8A 108.9(4) . .
O10A Cl1A O9A 108.5(4) . .
O8B Cl1B O10B 107.4(5) . .
O9B Cl1B O8B 107.8(5) . .
O9B Cl1B O10B 107.7(5) . .
Co1 O1 Co1 96.56(11) . 2_454
Co1 O1 Co2 98.61(11) . .
Co1 O1 Co2 101.49(11) 2_454 .
C6 O1 Co1 130.2(2) . 2_454
C6 O1 Co1 116.3(2) . .
C6 O1 Co2 108.7(2) . .
Co2 O2 Co1 96.14(10) 2_454 2_454
Co2 O2 Co1 102.82(10) . 2_454
Co2 O2 Co2 94.53(10) . 2_454
C17 O2 Co1 129.0(2) . 2_454
C17 O2 Co2 111.5(2) . 2_454
C17 O2 Co2 116.0(2) . .
C6 O3 H3 109.5 . .
C17 O4 H4 109.5 . .
C23 O5 Co1 130.0(3) . .
Co1 O7 H7A 113.0 . .
Co1 O7 H7B 118(6) . .
H7A O7 H7B 126.1 . .
C1 N1 Co1 125.9(3) . .
C1 N1 C5 118.7(4) . .
C5 N1 Co1 115.4(3) . .
C7 N2 Co2 114.2(3) . .
C11 N2 Co2 125.9(3) . .
C11 N2 C7 119.4(4) . .
C18 N3 Co2 114.6(3) . .
C18 N3 C22 118.8(4) . .
C22 N3 Co2 126.5(3) . .
C12 N4 Co2 126.7(3) . 2_454
C12 N4 C16 118.7(4) . .
C16 N4 Co2 114.3(3) . 2_454
N1 C1 H1 118.6 . .
N1 C1 C2 122.7(4) . .
C2 C1 H1 118.6 . .
C1 C2 H2 120.9 . .
C1 C2 C3 118.3(4) . .
C3 C2 H2 120.9 . .
C2 C3 H3A 120.4 . .
C4 C3 C2 119.3(4) . .
C4 C3 H3A 120.4 . .
C3 C4 H4A 120.3 . .
C3 C4 C5 119.4(4) . .
C5 C4 H4A 120.3 . .
N1 C5 C4 121.5(4) . .
N1 C5 C6 115.5(3) . .
C4 C5 C6 123.0(4) . .
O1 C6 O3 112.4(3) . .
O1 C6 C5 108.3(3) . .
O1 C6 C7 107.8(3) . .
O3 C6 C5 109.1(3) . .
O3 C6 C7 107.7(3) . .
C7 C6 C5 111.5(3) . .
N2 C7 C6 115.5(3) . .
N2 C7 C8 121.1(4) . .
C8 C7 C6 123.4(4) . .
C7 C8 H8 120.4 . .
C9 C8 C7 119.2(5) . .
C9 C8 H8 120.4 . .
C8 C9 H9 120.3 . .
C10 C9 C8 119.4(4) . .
C10 C9 H9 120.3 . .
C9 C10 H10 120.8 . .
C9 C10 C11 118.5(4) . .
C11 C10 H10 120.8 . .
N2 C11 C10 122.3(4) . .
N2 C11 H11 118.9 . .
C10 C11 H11 118.9 . .
N4 C12 H12 119.0 . .
N4 C12 C13 122.0(4) . .
C13 C12 H12 119.0 . .
C12 C13 H13 120.6 . .
C14 C13 C12 118.9(5) . .
C14 C13 H13 120.6 . .
C13 C14 H14 120.3 . .
C13 C14 C15 119.3(4) . .
C15 C14 H14 120.3 . .
C14 C15 H15 120.4 . .
C14 C15 C16 119.2(5) . .
C16 C15 H15 120.4 . .
N4 C16 C15 121.9(4) . .
N4 C16 C17 114.8(3) . .
C15 C16 C17 123.3(4) . .
O2 C17 O4 111.8(3) . .
O2 C17 C16 107.6(3) . .
O2 C17 C18 109.7(3) . .
O4 C17 C16 110.1(3) . .
O4 C17 C18 105.8(3) . .
C18 C17 C16 111.8(3) . .
N3 C18 C17 115.8(3) . .
N3 C18 C19 121.6(4) . .
C19 C18 C17 122.6(4) . .
C18 C19 H19 120.8 . .
C18 C19 C20 118.4(5) . .
C20 C19 H19 120.8 . .
C19 C20 H20 120.2 . .
C21 C20 C19 119.7(4) . .
C21 C20 H20 120.2 . .
C20 C21 H21 120.5 . .
C20 C21 C22 118.9(5) . .
C22 C21 H21 120.5 . .
N3 C22 C21 122.5(5) . .
N3 C22 H22 118.8 . .
C21 C22 H22 118.8 . .
O5 C23 C24 117.4(4) . .
O6 C23 O5 119.1(5) . .
O6 C23 C24 121.8(5) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 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 2.138(3) 2_454
Co1 O1 2.070(3) .
Co1 O2 2.186(3) 2_454
Co1 O5 2.030(3) .
Co1 O7 2.114(3) .
Co1 N1 2.132(4) .
Co2 O1 2.148(3) .
Co2 O2 2.059(3) .
Co2 O2 2.114(2) 2_454
Co2 N2 2.079(3) .
Co2 N3 2.122(3) .
Co2 N4 2.135(3) 2_454
Cl1A O8A 1.463(4) .
Cl1A O9A 1.463(3) .
Cl1A O10A 1.460(4) .
Cl1B O8B 1.468(4) .
Cl1B O9B 1.464(4) .
Cl1B O10B 1.468(4) .
O1 C6 1.396(5) .
O2 C17 1.382(4) .
O3 H3 0.8200 .
O3 C6 1.399(5) .
O4 H4 0.8200 .
O4 C17 1.408(4) .
O5 C23 1.312(5) .
O6 C23 1.257(6) .
O7 H7A 0.9129 .
O7 H7B 0.91(2) .
N1 C1 1.336(5) .
N1 C5 1.340(5) .
N2 C7 1.343(5) .
N2 C11 1.342(6) .
N3 C18 1.335(5) .
N3 C22 1.352(5) .
N4 C12 1.337(6) .
N4 C16 1.342(5) .
C1 H1 0.9300 .
C1 C2 1.380(7) .
C2 H2 0.9300 .
C2 C3 1.381(7) .
C3 H3A 0.9300 .
C3 C4 1.369(6) .
C4 H4A 0.9300 .
C4 C5 1.386(6) .
C5 C6 1.539(6) .
C6 C7 1.534(6) .
C7 C8 1.390(6) .
C8 H8 0.9300 .
C8 C9 1.382(7) .
C9 H9 0.9300 .
C9 C10 1.381(8) .
C10 H10 0.9300 .
C10 C11 1.383(7) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C12 C13 1.392(6) .
C13 H13 0.9300 .
C13 C14 1.369(8) .
C14 H14 0.9300 .
C14 C15 1.373(7) .
C15 H15 0.9300 .
C15 C16 1.381(6) .
C16 C17 1.535(6) .
C17 C18 1.528(6) .
C18 C19 1.392(5) .
C19 H19 0.9300 .
C19 C20 1.400(7) .
C20 H20 0.9300 .
C20 C21 1.359(8) .
C21 H21 0.9300 .
C21 C22 1.377(7) .
C22 H22 0.9300 .
C23 C24 1.451(7) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168333495
