#------------------------------------------------------------------------------
#$Date: 2024-08-05 22:07:26 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716590.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_7716590
loop_
_publ_author_name
'Ismael, Fouad'
'Fleming, Cassandra L.'
'Christopher, Timothy D.'
'Söhnel, Tilo'
'Zhou, Yuchen'
'Krenske, Elizabeth H.'
'Gahan, Lawrence R.'
'Blackman, Allan G.'
_publ_section_title
;
 Co(III) complexes of the pentadentate NHC ligand PY4Im: carbene-induced
 trans influences and the non-disappearing ¹³C NMR peak.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12688
_journal_page_last               12697
_journal_paper_doi               10.1039/d4dt01579g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C25 H21 Co N6 O, 2(Cl O4), 2.75(H2 O)'
_chemical_formula_sum            'C25 H26.5 Cl2 Co N6 O11.75'
_chemical_formula_weight         728.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2024-06-17
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-18 deposited with the CCDC.	2024-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                99.034(2)
_cell_angle_beta                 105.917(2)
_cell_angle_gamma                107.125(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0704(2)
_cell_length_b                   12.1819(3)
_cell_length_c                   14.3572(3)
_cell_measurement_reflns_used    10795
_cell_measurement_temperature    104(1)
_cell_measurement_theta_max      72.2330
_cell_measurement_theta_min      3.9530
_cell_volume                     1408.29(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  65.00   0.50    2.05    --   47.23 -57.00 -60.00  166
  2  ω     70.00  96.00   0.50    8.21    --   97.33 -95.00  30.00   52
  3  ω     84.00 109.00   0.50    8.21    --   97.33-111.00   0.00   50
  4  ω     81.00 106.00   0.50    8.21    --   97.33-138.00   1.00   50
  5  ω     74.00 103.00   0.50    8.21    --   97.33-111.00  30.00   58
  6  ω     64.00  89.00   0.50    2.05    --   47.23-138.00   1.00   50
  7  ω     50.00 109.00   0.50    8.21    --   97.33-111.00 -90.00  118
  8  ω     61.00  92.00   0.50    8.21    --   97.33-111.00 -60.00   62
  9  ω     42.00 107.00   0.50    8.21    --   97.33-111.00-180.00  130
 10  ω     30.00 103.00   0.50    8.21    --   97.33 -77.00 -90.00  146
 11  ω     33.00  67.00   0.50    8.21    --   97.33 -61.00-180.00   68
 12  ω     20.00  46.00   0.50    8.21    --   97.33 -45.00-180.00   52
 13  ω     24.00  51.00   0.50    8.21    --   97.33 -45.00 -30.00   54
 14  ω     29.00  64.00   0.50    8.21    --   97.33 -61.00  30.00   70
 15  ω     39.00  64.00   0.50    8.21    --   97.33 -61.00  60.00   50
 16  ω     20.00  45.00   0.50    8.21    --   97.33 -45.00 120.00   50
 17  ω     25.00  61.00   0.50    8.21    --   97.33 -61.00 150.00   72
 18  ω     20.00  50.00   0.50    8.21    --   97.33 -45.00 150.00   60
 19  ω     84.00 109.00   0.50    8.21    --   97.33-111.00 150.00   50
 20  ω     48.00 116.00   0.50    8.21    --   97.33-131.00 176.00  136
 21  ω     37.00  80.00   0.50    2.05    --   47.23-131.00 176.00   86
 22  ω     25.00  64.00   0.50    8.21    --   97.33-111.00 150.00   78
 23  ω     20.00  51.00   0.50    8.21    --   97.33 -45.00  60.00   62
 24  ω     20.00  51.00   0.50    8.21    --   97.33 -45.00  30.00   62
 25  ω     19.00  66.00   0.50    8.21    --   97.33 -95.00  30.00   94
 26  ω     35.00  61.00   0.50    8.21    --   97.33-111.00   0.00   52
 27  ω     24.00  56.00   0.50    8.21    --   97.33-111.00  30.00   64
 28  ω     93.00 126.00   0.50    8.21    --   97.33  61.00  30.00   66
 29  ω    130.00 165.00   0.50    8.21    --   97.33  61.00  30.00   70
 30  ω     88.00 134.00   0.50    8.21    --   97.33 138.00  62.00   92
 31  ω    112.00 146.00   0.50    8.21    --   97.33 178.00 -30.00   68
 32  ω    106.00 132.00   0.50    8.21    --   97.33 131.00-112.00   52
 33  ω    114.00 144.00   0.50    8.21    --   97.33 178.00-180.00   60
 34  ω     62.00  98.00   0.50    8.21    --   97.33 178.00 -30.00   72
 35  ω     62.00  91.00   0.50    8.21    --   97.33 178.00-180.00   58
 36  ω    -26.00  35.00   0.50    2.05    --  -47.23  19.00-180.00  122
 37  ω    -43.00 -18.00   0.50    8.21    --  -90.25  45.00-150.00   50
 38  ω    -50.00 -14.00   0.50    8.21    --  -90.25  45.00 -60.00   72
 39  ω    -39.00 -14.00   0.50    8.21    --  -90.25 111.00 -30.00   50
 40  ω    -82.00 -57.00   0.50    2.05    --  -47.23 138.00  62.00   50
 41  ω    -82.00 -57.00   0.50    8.21    --  -90.25 138.00  62.00   50
 42  ω    -82.00 -51.00   0.50    8.21    --  -90.25 111.00 -30.00   62
 43  ω    -77.00 -52.00   0.50    2.05    --  -47.23 131.00-112.00   50
 44  ω   -169.00 -85.00   0.50    8.21    --  -90.25 -30.00 -60.00  168
 45  ω   -123.00 -21.00   0.50    2.05    --  -47.23 -77.00 -90.00  204
 46  ω    -71.00 -31.00   0.50    2.05    --  -47.23 -57.00-180.00   80
 47  ω   -117.00 -92.00   0.50    2.05    --  -47.23-138.00   1.00   50
 48  ω   -117.00 -84.00   0.50    2.05    --  -47.23-125.00  90.00   66
 49  ω   -123.00 -69.00   0.50    2.05    --  -47.23-131.00 176.00  108
 50  ω   -125.00 -78.00   0.50    8.21    --  -90.25-131.00 176.00   94
 51  ω   -160.00 -70.00   0.50    8.21    --  -90.25 -61.00-120.00  180
 52  ω   -147.00 -71.00   0.50    8.21    --  -90.25 -61.00-180.00  152
;
_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      0.0781789000
_diffrn_orient_matrix_UB_12      -0.0322459000
_diffrn_orient_matrix_UB_13      0.0965158000
_diffrn_orient_matrix_UB_21      0.0047326000
_diffrn_orient_matrix_UB_22      0.1162237000
_diffrn_orient_matrix_UB_23      0.0634155000
_diffrn_orient_matrix_UB_31      -0.1719531000
_diffrn_orient_matrix_UB_32      -0.0649587000
_diffrn_orient_matrix_UB_33      0.0025269000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17589
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.390
_diffrn_reflns_theta_min         3.931
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.208
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       block
_exptl_crystal_F_000             747
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         5283
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0474
_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)+(0.0715P)²+1.2817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1271
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4843
_reflns_number_total             5283
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01579g2.cif
_cod_data_source_block           fi-co-002
_cod_depositor_comments
'Adding full bibliography for 7716587--7716594.cif.'
_cod_original_formula_sum        'C25 H26.50 Cl2 Co N6 O11.75'
_cod_database_code               7716590
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C25 H22 Co N6 O'
_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, All O(H,H,H,H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Shared sites
{O2, O2A}
{O4, O4A}
{Cl1, Cl1A}
3. Restrained distances
 O12-H12A = O12-H12B = O11-H11B = O11-H11A
 0.85 with sigma of 0.02
 Cl1-O2 = Cl1-O3 = Cl1-O4 = Cl1-O5 = Cl1A-O3A = Cl1A-O5A
 1.44 with sigma of 0.002
 H12A-H12B
 1.34 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
O2 \\sim O3 \\sim O4 \\sim O5 \\sim O3A \\sim O4A: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
Uanis(O2) = Uanis(O2A)
Uanis(O3) = Uanis(O3A)
Uanis(O4) = Uanis(O4A)
Uanis(O5) = Uanis(O5A)
Uanis(Cl1) = Uanis(Cl1A)
5. Others
 Sof(Cl1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=1-FVAR(1)
 Sof(Cl1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(O5)=FVAR(1)
 Fixed Sof: O12(0.75) H12A(0.75) H12B(0.75)
6.a Free rotating group:
 O1(H1)
6.b Ternary CH refined with riding coordinates:
 C4(H4), C5(H5)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25)
;
_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 5.853
_oxdiff_exptl_absorpt_empirical_full_min 0.256
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.25755(5) 0.84955(4) 0.70885(3) 0.01233(14) Uani 1 1 d . . . . .
O1 O 0.4276(2) 0.81363(17) 0.67083(16) 0.0181(4) Uani 1 1 d G . . . .
H1 H 0.502273 0.878861 0.672684 0.027 Uiso 1 1 d G U . . .
N1 N -0.0462(3) 0.8129(2) 0.74277(18) 0.0146(5) Uani 1 1 d . . . . .
N2 N 0.1033(3) 0.9969(2) 0.78481(18) 0.0149(5) Uani 1 1 d . . . . .
N3 N 0.0840(3) 0.7254(2) 0.59238(18) 0.0145(5) Uani 1 1 d . . . . .
N4 N 0.2708(3) 0.9811(2) 0.64012(18) 0.0164(5) Uani 1 1 d . . . . .
N5 N 0.2171(3) 0.7137(2) 0.77328(17) 0.0144(5) Uani 1 1 d . . . . .
N6 N 0.4202(3) 0.9756(2) 0.82778(18) 0.0145(5) Uani 1 1 d . . . . .
C1 C 0.0971(3) 0.8881(2) 0.7483(2) 0.0150(6) Uani 1 1 d . . . . .
C2 C -0.1367(3) 0.8751(3) 0.7756(2) 0.0201(6) Uani 1 1 d . . . . .
H2 H -0.243463 0.842188 0.778765 0.024 Uiso 1 1 calc R U . . .
C3 C -0.0424(3) 0.9919(3) 0.8021(2) 0.0197(6) Uani 1 1 d . . . . .
H3 H -0.069907 1.057231 0.827426 0.024 Uiso 1 1 calc R U . . .
C4 C -0.0744(3) 0.6869(2) 0.7045(2) 0.0153(6) Uani 1 1 d . . . . .
H4 H -0.183921 0.635716 0.703517 0.018 Uiso 1 1 calc R U . . .
C5 C 0.2464(3) 1.0943(2) 0.7878(2) 0.0154(6) Uani 1 1 d . . . . .
H5 H 0.240090 1.172986 0.814677 0.019 Uiso 1 1 calc R U . . .
C6 C -0.0624(3) 0.6650(2) 0.6011(2) 0.0149(6) Uani 1 1 d . . . . .
C7 C -0.1868(3) 0.5793(2) 0.5208(2) 0.0186(6) Uani 1 1 d . . . . .
H7 H -0.287258 0.537265 0.528434 0.022 Uiso 1 1 calc R U . . .
C8 C -0.1648(4) 0.5547(3) 0.4290(2) 0.0214(6) Uani 1 1 d . . . . .
H8 H -0.251579 0.499081 0.372292 0.026 Uiso 1 1 calc R U . . .
C9 C -0.0151(4) 0.6124(3) 0.4216(2) 0.0211(6) Uani 1 1 d . . . . .
H9 H 0.004088 0.595528 0.359981 0.025 Uiso 1 1 calc R U . . .
C10 C 0.1081(3) 0.6958(2) 0.5054(2) 0.0190(6) Uani 1 1 d . . . . .
H10 H 0.212796 0.733011 0.500703 0.023 Uiso 1 1 calc R U . . .
C11 C 0.2520(3) 1.0822(2) 0.6824(2) 0.0171(6) Uani 1 1 d . . . . .
C12 C 0.2482(3) 1.1714(3) 0.6340(2) 0.0216(6) Uani 1 1 d . . . . .
H12 H 0.234630 1.240862 0.664918 0.026 Uiso 1 1 calc R U . . .
C13 C 0.2645(4) 1.1588(3) 0.5400(2) 0.0260(7) Uani 1 1 d . . . . .
H13 H 0.259743 1.218356 0.505005 0.031 Uiso 1 1 calc R U . . .
C14 C 0.2877(4) 1.0575(3) 0.4983(2) 0.0240(7) Uani 1 1 d . . . . .
H14 H 0.300388 1.046870 0.434347 0.029 Uiso 1 1 calc R U . . .
C15 C 0.2921(3) 0.9716(3) 0.5510(2) 0.0196(6) Uani 1 1 d . . . . .
H15 H 0.311057 0.903343 0.522700 0.023 Uiso 1 1 calc R U . . .
C16 C 0.0614(3) 0.6548(2) 0.7694(2) 0.0153(6) Uani 1 1 d . . . . .
C17 C 0.0248(3) 0.5611(2) 0.8126(2) 0.0182(6) Uani 1 1 d . . . . .
H17 H -0.084094 0.523776 0.810914 0.022 Uiso 1 1 calc R U . . .
C18 C 0.1482(4) 0.5219(2) 0.8584(2) 0.0197(6) Uani 1 1 d . . . . .
H18 H 0.125908 0.458610 0.889583 0.024 Uiso 1 1 calc R U . . .
C19 C 0.3052(3) 0.5775(3) 0.8576(2) 0.0190(6) Uani 1 1 d . . . . .
H19 H 0.391411 0.550758 0.886220 0.023 Uiso 1 1 calc R U . . .
C20 C 0.3345(3) 0.6726(2) 0.8146(2) 0.0177(6) Uani 1 1 d . . . . .
H20 H 0.442262 0.710075 0.814455 0.021 Uiso 1 1 calc R U . . .
C21 C 0.4016(3) 1.0818(2) 0.8513(2) 0.0150(5) Uani 1 1 d . . . . .
C22 C 0.5247(3) 1.1785(2) 0.9240(2) 0.0176(6) Uani 1 1 d . . . . .
H22 H 0.508797 1.251961 0.939660 0.021 Uiso 1 1 calc R U . . .
C23 C 0.6710(3) 1.1666(3) 0.9733(2) 0.0199(6) Uani 1 1 d . . . . .
H23 H 0.758884 1.232906 1.020869 0.024 Uiso 1 1 calc R U . . .
C24 C 0.6878(3) 1.0575(3) 0.9526(2) 0.0187(6) Uani 1 1 d . . . . .
H24 H 0.785276 1.046444 0.987821 0.022 Uiso 1 1 calc R U . . .
C25 C 0.5601(3) 0.9642(2) 0.8795(2) 0.0163(6) Uani 1 1 d . . . . .
H25 H 0.571989 0.889044 0.865354 0.020 Uiso 1 1 calc R U . . .
Cl2 Cl -0.21759(8) 0.71138(6) 0.96332(6) 0.02377(18) Uani 1 1 d . . . . .
O6 O -0.2969(3) 0.6577(2) 0.85715(19) 0.0383(6) Uani 1 1 d . . . . .
O7 O -0.2333(3) 0.8251(2) 0.9863(2) 0.0403(6) Uani 1 1 d . . . . .
O8 O -0.2998(3) 0.6394(3) 1.0176(3) 0.0540(8) Uani 1 1 d . . . . .
O9 O -0.0499(3) 0.7245(3) 0.9923(2) 0.0545(8) Uani 1 1 d . . . . .
O10 O -0.4465(3) 0.4603(2) 0.6336(2) 0.0351(6) Uani 1 1 d . . . . .
O11 O 0.5326(3) 0.6645(2) 0.57225(19) 0.0266(5) Uani 1 1 d D . . . .
O12 O 0.5456(4) 1.3943(3) 0.8084(3) 0.0347(8) Uani 0.75 1 d D . P A 2
H10A H -0.446(5) 0.436(4) 0.684(4) 0.042 Uiso 1 1 d . U . . .
H10B H -0.462(5) 0.404(4) 0.585(4) 0.042 Uiso 1 1 d . U . . .
H11A H 0.528(5) 0.612(3) 0.605(3) 0.042 Uiso 1 1 d D U . . .
H11B H 0.491(5) 0.709(3) 0.600(3) 0.042 Uiso 1 1 d D U . . .
H12A H 0.617(5) 1.362(4) 0.808(4) 0.042 Uiso 0.75 1 d D U P B 2
H12B H 0.598(6) 1.456(3) 0.856(3) 0.042 Uiso 0.75 1 d D U P C 2
Cl1 Cl 0.75563(9) 1.20753(7) 0.71596(6) 0.0314(2) Uani 0.814(6) 1 d D . P D -1
O2 O 0.6744(3) 1.2362(2) 0.62712(16) 0.0370(5) Uani 0.814(6) 1 d D U P D -1
O3 O 0.7880(5) 1.2914(3) 0.8080(2) 0.0392(7) Uani 0.814(6) 1 d D U P D -1
O4 O 0.6584(3) 1.09169(16) 0.71800(19) 0.0324(5) Uani 0.814(6) 1 d D U P D -1
O5 O 0.9119(3) 1.2046(4) 0.7121(4) 0.0417(11) Uani 0.814(6) 1 d D . P D -1
Cl1A Cl 0.75563(9) 1.20753(7) 0.71596(6) 0.0314(2) Uani 0.186(6) 1 d D . P D -2
O2A O 0.6744(3) 1.2362(2) 0.62712(16) 0.0370(5) Uani 0.186(6) 1 d . . P D -2
O3A O 0.7077(19) 1.2929(10) 0.7709(11) 0.0392(7) Uani 0.186(6) 1 d D U P D -2
O4A O 0.6584(3) 1.09169(16) 0.71800(19) 0.0324(5) Uani 0.186(6) 1 d . U P D -2
O5A O 0.9303(5) 1.245(2) 0.739(2) 0.0417(11) Uani 0.186(6) 1 d D . P D -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'
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
_geom_angle_publ_flag
O1 Co1 N3 92.16(9) . . ?
O1 Co1 N4 92.76(10) . . ?
O1 Co1 N5 92.48(9) . . ?
O1 Co1 N6 91.33(9) . . ?
N3 Co1 N4 95.07(10) . . ?
N3 Co1 N5 81.06(9) . . ?
N4 Co1 N5 173.60(9) . . ?
N6 Co1 N3 176.52(9) . . ?
N6 Co1 N4 84.87(10) . . ?
N6 Co1 N5 98.68(9) . . ?
C1 Co1 O1 178.40(10) . . ?
C1 Co1 N3 89.41(11) . . ?
C1 Co1 N4 86.79(11) . . ?
C1 Co1 N5 88.06(11) . . ?
C1 Co1 N6 87.11(11) . . ?
Co1 O1 H1 110.0 . . ?
C1 N1 C2 110.0(2) . . ?
C1 N1 C4 115.2(2) . . ?
C2 N1 C4 134.8(2) . . ?
C1 N2 C3 109.9(2) . . ?
C1 N2 C5 115.9(2) . . ?
C3 N2 C5 133.7(2) . . ?
C6 N3 Co1 119.78(19) . . ?
C10 N3 Co1 121.62(19) . . ?
C10 N3 C6 118.6(2) . . ?
C11 N4 Co1 120.0(2) . . ?
C15 N4 Co1 121.8(2) . . ?
C15 N4 C11 118.2(3) . . ?
C16 N5 Co1 119.04(19) . . ?
C20 N5 Co1 123.05(19) . . ?
C20 N5 C16 117.8(2) . . ?
C21 N6 Co1 120.04(18) . . ?
C25 N6 Co1 121.24(19) . . ?
C25 N6 C21 118.2(2) . . ?
N1 C1 Co1 126.5(2) . . ?
N2 C1 Co1 126.0(2) . . ?
N2 C1 N1 107.5(2) . . ?
N1 C2 H2 126.8 . . ?
C3 C2 N1 106.5(2) . . ?
C3 C2 H2 126.8 . . ?
N2 C3 H3 127.0 . . ?
C2 C3 N2 106.1(2) . . ?
C2 C3 H3 127.0 . . ?
N1 C4 H4 110.5 . . ?
N1 C4 C6 110.1(2) . . ?
N1 C4 C16 109.5(2) . . ?
C6 C4 H4 110.5 . . ?
C6 C4 C16 105.5(2) . . ?
C16 C4 H4 110.5 . . ?
N2 C5 H5 110.8 . . ?
N2 C5 C11 108.0(2) . . ?
N2 C5 C21 109.6(2) . . ?
C11 C5 H5 110.8 . . ?
C11 C5 C21 106.8(2) . . ?
C21 C5 H5 110.8 . . ?
N3 C6 C4 116.7(2) . . ?
N3 C6 C7 121.2(3) . . ?
C7 C6 C4 121.8(3) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.9(3) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.7(3) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
N3 C10 C9 122.2(3) . . ?
N3 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N4 C11 C5 116.1(2) . . ?
N4 C11 C12 121.8(3) . . ?
C12 C11 C5 122.0(3) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.6(3) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
N4 C15 C14 122.6(3) . . ?
N4 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
N5 C16 C4 116.8(2) . . ?
N5 C16 C17 122.2(3) . . ?
C17 C16 C4 120.7(2) . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.5(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.4(3) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
N5 C20 C19 122.7(3) . . ?
N5 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
N6 C21 C5 117.0(2) . . ?
N6 C21 C22 121.8(2) . . ?
C22 C21 C5 120.9(2) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.9(3) . . ?
C25 C24 H24 120.6 . . ?
N6 C25 C24 122.6(3) . . ?
N6 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
O6 Cl2 O8 109.54(19) . . ?
O7 Cl2 O6 108.94(16) . . ?
O7 Cl2 O8 107.21(19) . . ?
O9 Cl2 O6 110.29(17) . . ?
O9 Cl2 O7 110.01(18) . . ?
O9 Cl2 O8 110.8(2) . . ?
H10A O10 H10B 110(5) . . ?
H11A O11 H11B 102(4) . . ?
H12A O12 H12B 103(4) . . ?
O2 Cl1 O5 108.5(2) . . ?
O3 Cl1 O2 114.3(2) . . ?
O3 Cl1 O4 108.92(18) . . ?
O3 Cl1 O5 107.1(2) . . ?
O4 Cl1 O2 109.31(16) . . ?
O4 Cl1 O5 108.5(2) . . ?
O2A Cl1A O3A 86.7(7) . . ?
O2A Cl1A O5A 112.6(11) . . ?
O4A Cl1A O2A 109.31(16) . . ?
O4A Cl1A O3A 107.0(6) . . ?
O4A Cl1A O5A 122.8(10) . . ?
O5A Cl1A O3A 112.5(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.912(2) . ?
Co1 N3 1.980(2) . ?
Co1 N4 2.001(3) . ?
Co1 N5 2.009(2) . ?
Co1 N6 1.978(2) . ?
Co1 C1 1.853(3) . ?
O1 H1 0.8702 . ?
N1 C1 1.325(4) . ?
N1 C2 1.391(4) . ?
N1 C4 1.467(3) . ?
N2 C1 1.325(4) . ?
N2 C3 1.397(4) . ?
N2 C5 1.462(3) . ?
N3 C6 1.366(4) . ?
N3 C10 1.339(4) . ?
N4 C11 1.364(4) . ?
N4 C15 1.338(4) . ?
N5 C16 1.364(4) . ?
N5 C20 1.341(4) . ?
N6 C21 1.356(4) . ?
N6 C25 1.341(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.355(4) . ?
C3 H3 0.9500 . ?
C4 H4 1.0000 . ?
C4 C6 1.506(4) . ?
C4 C16 1.519(4) . ?
C5 H5 1.0000 . ?
C5 C11 1.514(4) . ?
C5 C21 1.517(4) . ?
C6 C7 1.381(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(4) . ?
C25 H25 0.9500 . ?
Cl2 O6 1.441(3) . ?
Cl2 O7 1.431(3) . ?
Cl2 O8 1.443(3) . ?
Cl2 O9 1.415(2) . ?
O10 H10A 0.82(5) . ?
O10 H10B 0.85(5) . ?
O11 H11A 0.848(19) . ?
O11 H11B 0.858(19) . ?
O12 H12A 0.86(2) . ?
O12 H12B 0.84(2) . ?
Cl1 O2 1.4383(17) . ?
Cl1 O3 1.4360(18) . ?
Cl1 O4 1.4366(16) . ?
Cl1 O5 1.4437(18) . ?
Cl1A O2A 1.4383(17) . ?
Cl1A O3A 1.445(2) . ?
Cl1A O4A 1.4366(16) . ?
Cl1A O5A 1.439(2) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N3 C6 C4 -7.4(3) . . . . ?
Co1 N3 C6 C7 178.9(2) . . . . ?
Co1 N3 C10 C9 -177.2(2) . . . . ?
Co1 N4 C11 C5 8.6(3) . . . . ?
Co1 N4 C11 C12 -175.2(2) . . . . ?
Co1 N4 C15 C14 174.4(2) . . . . ?
Co1 N5 C16 C4 7.5(3) . . . . ?
Co1 N5 C16 C17 -179.6(2) . . . . ?
Co1 N5 C20 C19 -179.0(2) . . . . ?
Co1 N6 C21 C5 4.6(3) . . . . ?
Co1 N6 C21 C22 -169.7(2) . . . . ?
Co1 N6 C25 C24 169.3(2) . . . . ?
N1 C2 C3 N2 -0.2(3) . . . . ?
N1 C4 C6 N3 60.4(3) . . . . ?
N1 C4 C6 C7 -126.0(3) . . . . ?
N1 C4 C16 N5 -61.3(3) . . . . ?
N1 C4 C16 C17 125.7(3) . . . . ?
N2 C5 C11 N4 -62.4(3) . . . . ?
N2 C5 C11 C12 121.4(3) . . . . ?
N2 C5 C21 N6 52.8(3) . . . . ?
N2 C5 C21 C22 -132.8(3) . . . . ?
N3 Co1 C1 N1 38.3(3) . . . . ?
N3 Co1 C1 N2 -139.8(3) . . . . ?
N3 C6 C7 C8 -0.9(4) . . . . ?
N4 Co1 C1 N1 133.4(3) . . . . ?
N4 Co1 C1 N2 -44.7(3) . . . . ?
N4 C11 C12 C13 -0.2(4) . . . . ?
N5 Co1 C1 N1 -42.8(3) . . . . ?
N5 Co1 C1 N2 139.1(3) . . . . ?
N5 C16 C17 C18 -2.5(4) . . . . ?
N6 Co1 C1 N1 -141.6(3) . . . . ?
N6 Co1 C1 N2 40.3(3) . . . . ?
N6 C21 C22 C23 0.5(4) . . . . ?
C1 N1 C2 C3 -0.4(3) . . . . ?
C1 N1 C4 C6 -58.5(3) . . . . ?
C1 N1 C4 C16 57.1(3) . . . . ?
C1 N2 C3 C2 0.7(3) . . . . ?
C1 N2 C5 C11 57.1(3) . . . . ?
C1 N2 C5 C21 -58.9(3) . . . . ?
C2 N1 C1 Co1 -177.5(2) . . . . ?
C2 N1 C1 N2 0.8(3) . . . . ?
C2 N1 C4 C6 121.3(3) . . . . ?
C2 N1 C4 C16 -123.1(3) . . . . ?
C3 N2 C1 Co1 177.4(2) . . . . ?
C3 N2 C1 N1 -0.9(3) . . . . ?
C3 N2 C5 C11 -114.4(3) . . . . ?
C3 N2 C5 C21 129.6(3) . . . . ?
C4 N1 C1 Co1 2.3(4) . . . . ?
C4 N1 C1 N2 -179.4(2) . . . . ?
C4 N1 C2 C3 179.9(3) . . . . ?
C4 C6 C7 C8 -174.2(3) . . . . ?
C4 C16 C17 C18 170.1(3) . . . . ?
C5 N2 C1 Co1 4.0(4) . . . . ?
C5 N2 C1 N1 -174.4(2) . . . . ?
C5 N2 C3 C2 172.6(3) . . . . ?
C5 C11 C12 C13 175.8(3) . . . . ?
C5 C21 C22 C23 -173.6(3) . . . . ?
C6 N3 C10 C9 5.1(4) . . . . ?
C6 C4 C16 N5 57.2(3) . . . . ?
C6 C4 C16 C17 -115.8(3) . . . . ?
C6 C7 C8 C9 3.4(4) . . . . ?
C7 C8 C9 C10 -1.7(4) . . . . ?
C8 C9 C10 N3 -2.6(4) . . . . ?
C10 N3 C6 C4 170.3(2) . . . . ?
C10 N3 C6 C7 -3.3(4) . . . . ?
C11 N4 C15 C14 -3.3(4) . . . . ?
C11 C5 C21 N6 -64.0(3) . . . . ?
C11 C5 C21 C22 110.4(3) . . . . ?
C11 C12 C13 C14 -1.4(4) . . . . ?
C12 C13 C14 C15 0.7(5) . . . . ?
C13 C14 C15 N4 1.7(5) . . . . ?
C15 N4 C11 C5 -173.7(2) . . . . ?
C15 N4 C11 C12 2.5(4) . . . . ?
C16 N5 C20 C19 -3.5(4) . . . . ?
C16 C4 C6 N3 -57.6(3) . . . . ?
C16 C4 C6 C7 116.0(3) . . . . ?
C16 C17 C18 C19 -1.1(4) . . . . ?
C17 C18 C19 C20 2.3(4) . . . . ?
C18 C19 C20 N5 0.0(4) . . . . ?
C20 N5 C16 C4 -168.2(2) . . . . ?
C20 N5 C16 C17 4.7(4) . . . . ?
C21 N6 C25 C24 -2.7(4) . . . . ?
C21 C5 C11 N4 55.5(3) . . . . ?
C21 C5 C11 C12 -120.8(3) . . . . ?
C21 C22 C23 C24 -3.2(4) . . . . ?
C22 C23 C24 C25 2.9(5) . . . . ?
C23 C24 C25 N6 0.0(5) . . . . ?
C25 N6 C21 C5 176.7(3) . . . . ?
C25 N6 C21 C22 2.4(4) . . . . ?
