#------------------------------------------------------------------------------
#$Date: 2024-08-05 22:07:26 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716589.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_7716589
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 H20 Co N7 O2, Cl0.964 O4, Cl O4, 1.394(H2 O)'
_chemical_formula_sum            'C25 H22.79 Cl1.97 Co N7 O11.4'
_chemical_formula_weight         732.20
_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     dual
_audit_creation_date             2024-07-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-06 deposited with the CCDC.	2024-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                97.658(2)
_cell_angle_beta                 108.587(2)
_cell_angle_gamma                107.640(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0838(2)
_cell_length_b                   12.5241(2)
_cell_length_c                   13.9453(2)
_cell_measurement_reflns_used    12423
_cell_measurement_temperature    105.5(5)
_cell_measurement_theta_max      72.3390
_cell_measurement_theta_min      3.4430
_cell_volume                     1385.88(5)
_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    'SHELXD  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      105.5(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  34.00   0.50    0.25    --  -47.23  19.00 -30.00  106
  2  ω    -14.00  32.00   0.50    0.25    --  -47.23  19.00  90.00   92
  3  ω    -44.00 -18.00   0.50    0.25    --  -47.23 108.00 153.00   52
  4  ω    -26.00  10.00   0.50    0.25    --  -47.23  19.00-150.00   72
  5  ω    -60.00 -30.00   0.50    0.25    --  -47.23 -57.00-180.00   60
  6  ω   -113.00 -71.00   0.50    1.00    --  -90.25 -45.00 -30.00   84
  7  ω   -122.00 -94.00   0.50    1.00    --  -90.25-108.00  56.00   56
  8  ω   -119.00 -20.00   0.50    0.25    --  -47.23 -77.00  60.00  198
  9  ω   -101.00 -75.00   0.50    1.00    --  -90.25 -30.00  90.00   52
 10  ω    -47.00 -21.00   0.50    1.00    --  -90.25  45.00  90.00   52
 11  ω    -43.00 -18.00   0.50    1.00    --  -90.25  45.00  60.00   50
 12  ω    -50.00 -23.00   0.50    1.00    --  -90.25  45.00   0.00   54
 13  ω    -44.00 -13.00   0.50    1.00    --  -90.25  45.00 -30.00   62
 14  ω    -70.00 -17.00   0.50    1.00    --  -90.25  61.00-180.00  106
 15  ω   -117.00 -92.00   0.50    0.25    --  -47.23 -57.00-180.00   50
 16  ω   -169.00 -70.00   0.50    1.00    --  -90.25 -30.00-180.00  198
 17  ω   -165.00-120.00   0.50    1.00    --  -90.25 -45.00 -30.00   90
 18  ω   -124.00 -84.00   0.50    0.25    --  -47.23-125.00  90.00   80
 19  ω   -163.00-105.00   0.50    1.00    --  -90.25 -61.00 120.00  116
 20  ω   -171.00-119.00   0.50    1.00    --  -90.25 -30.00  90.00  104
 21  ω   -100.00 -41.00   0.50    1.00    --  -90.25  77.00  30.00  118
 22  ω    -81.00 -49.00   0.50    0.25    --  -47.23 108.00 153.00   64
 23  ω    -48.00 -23.00   0.50    1.00    --  -90.25 108.00 153.00   50
 24  ω     31.00  56.00   0.50    0.25    --   47.23-108.00  56.00   50
 25  ω     68.00  99.00   0.50    1.00    --   97.33-108.00  56.00   62
 26  ω     78.00 104.00   0.50    1.00    --   97.33 -95.00  60.00   52
 27  ω     54.00 109.00   0.50    1.00    --   97.33-111.00  30.00  110
 28  ω     69.00  95.00   0.50    1.00    --   97.33 -95.00 -60.00   52
 29  ω     75.00 101.00   0.50    1.00    --   97.33-111.00-120.00   52
 30  ω     74.00 108.00   0.50    1.00    --   97.33-111.00-180.00   68
 31  ω     39.00  64.00   0.50    1.00    --   97.33 -61.00-150.00   50
 32  ω     23.00  67.00   0.50    1.00    --   97.33-111.00-120.00   88
 33  ω     43.00 104.00   0.50    1.00    --   97.33-111.00 -60.00  122
 34  ω     23.00  48.00   0.50    1.00    --   97.33 -45.00  30.00   50
 35  ω     21.00  50.00   0.50    1.00    --   97.33 -45.00  60.00   58
 36  ω     34.00 100.00   0.50    1.00    --   97.33 -77.00  90.00  132
 37  ω     20.00  96.00   0.50    1.00    --   97.33 -95.00  90.00  152
 38  ω     22.00  49.00   0.50    1.00    --   97.33 -45.00 -30.00   54
 39  ω     21.00  48.00   0.50    1.00    --   97.33 -45.00 -90.00   54
 40  ω     24.00  50.00   0.50    1.00    --   97.33 -45.00-150.00   52
 41  ω     25.00  60.00   0.50    1.00    --   97.33 -61.00 -90.00   70
 42  ω     27.00  56.00   0.50    1.00    --   97.33-111.00-180.00   58
 43  ω     18.00  60.00   0.50    1.00    --   97.33 -95.00  60.00   84
 44  ω     26.00  51.00   0.50    1.00    --   97.33 -45.00  90.00   50
 45  ω    117.00 143.00   0.50    1.00    --   97.33 108.00 153.00   52
 46  ω    109.00 155.00   0.50    1.00    --   97.33 111.00  90.00   92
 47  ω    101.00 134.00   0.50    1.00    --   97.33 178.00   0.00   66
 48  ω     97.00 138.00   0.50    1.00    --   97.33 178.00 -60.00   82
 49  ω     63.00  88.00   0.50    1.00    --   97.33 178.00 -60.00   50
;
_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      -0.1017474000
_diffrn_orient_matrix_UB_12      0.0677682000
_diffrn_orient_matrix_UB_13      0.0297848000
_diffrn_orient_matrix_UB_21      -0.1287670000
_diffrn_orient_matrix_UB_22      -0.0440507000
_diffrn_orient_matrix_UB_23      -0.1134873000
_diffrn_orient_matrix_UB_31      -0.1004468000
_diffrn_orient_matrix_UB_32      -0.1062149000
_diffrn_orient_matrix_UB_33      0.0275329000
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18024
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.468
_diffrn_reflns_theta_min         3.458
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80828
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_description       needle
_exptl_crystal_F_000             747
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         5271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0277
_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)+(0.0264P)²+1.1728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5087
_reflns_number_total             5271
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01579g2.cif
_cod_data_source_block           fi-014
_cod_depositor_comments
'Adding full bibliography for 7716587--7716594.cif.'
_cod_original_cell_volume        1385.87(5)
_cod_original_formula_sum        'C25 H22.79 Cl1.97 Co N7 O11.40'
_cod_database_code               7716589
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C25 H20 N7 Co O3'
_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
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(O12)=Sof(H12A)=Sof(H12B)=FVAR(1)
3.a Free rotating group:
 O12(H12A,H12B)
3.b Ternary CH refined with riding coordinates:
 C4(H4), C5(H5)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C7(H7), C22(H22), C25(H25),
 C15(H15), C12(H12), C18(H18), C19(H19), C14(H14), C23(H23), C24(H24), C20(H20),
  C17(H17), C13(H13)
;
_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 1.323
_oxdiff_exptl_absorpt_empirical_full_min 0.836
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 0.26074(3) 0.66292(2) 0.30479(2) 0.00997(8) Uani 1 1 d . . . . .
Cl1 Cl 0.26937(6) 0.73839(4) 0.73302(4) 0.01967(18) Uani 0.964(3) 1 d . . . . .
Cl2 Cl 0.74071(5) 0.79661(4) 1.04486(3) 0.01843(10) Uani 1 1 d . . . . .
O9 O 0.08905(16) 0.69873(10) 0.34143(10) 0.0159(3) Uani 1 1 d . . . . .
N4 N 0.07753(18) 0.54111(12) 0.18313(11) 0.0122(3) Uani 1 1 d . . . . .
N1 N 0.55381(18) 0.67758(12) 0.26598(11) 0.0127(3) Uani 1 1 d . . . . .
C6 C 0.6029(2) 0.82960(14) 0.41252(14) 0.0129(3) Uani 1 1 d . . . . .
C2 C 0.6315(2) 0.60808(16) 0.23277(14) 0.0164(4) Uani 1 1 d . . . . .
H2 H 0.737403 0.633547 0.227134 0.020 Uiso 1 1 calc R U . . .
O3 O 0.16615(19) 0.62142(12) 0.72326(12) 0.0293(3) Uani 1 1 d . . . . .
O5 O 0.82342(18) 0.81592(12) 1.15663(11) 0.0250(3) Uani 1 1 d . . . . .
O1 O 0.2028(2) 0.77185(14) 0.63770(12) 0.0320(4) Uani 1 1 d . . . . .
O2 O 0.27038(19) 0.81593(12) 0.81969(11) 0.0268(3) Uani 1 1 d . . . . .
O8 O 0.7818(2) 0.71131(14) 0.99183(12) 0.0334(4) Uani 1 1 d . . . . .
O4 O 0.43690(19) 0.74531(13) 0.74991(13) 0.0305(3) Uani 1 1 d . . . . .
O6 O 0.8015(3) 0.90277(14) 1.01687(14) 0.0559(6) Uani 1 1 d . . . . .
O7 O 0.5658(2) 0.7586(2) 1.01637(16) 0.0680(7) Uani 1 1 d . . . . .
N3 N 0.45690(18) 0.77869(12) 0.42490(11) 0.0130(3) Uani 1 1 d . . . . .
N2 N 0.38743(18) 0.50239(12) 0.23019(11) 0.0128(3) Uani 1 1 d . . . . .
C3 C 0.5259(2) 0.49691(16) 0.21009(14) 0.0164(4) Uani 1 1 d . . . . .
H3 H 0.542966 0.428964 0.185446 0.020 Uiso 1 1 calc R U . . .
C4 C 0.6001(2) 0.80261(14) 0.30263(13) 0.0129(3) Uani 1 1 d . . . . .
H4 H 0.711352 0.845732 0.301058 0.015 Uiso 1 1 calc R U . . .
C8 C 0.7396(2) 0.93395(16) 0.59270(15) 0.0210(4) Uani 1 1 d . . . . .
H8 H 0.836817 0.984227 0.650705 0.025 Uiso 1 1 calc R U . . .
C9 C 0.5906(3) 0.88582(16) 0.60435(15) 0.0221(4) Uani 1 1 d . . . . .
H9 H 0.582781 0.904601 0.670390 0.027 Uiso 1 1 calc R U . . .
C1 C 0.4074(2) 0.61174(14) 0.26418(13) 0.0122(3) Uani 1 1 d . . . . .
C10 C 0.4521(2) 0.80992(15) 0.51934(14) 0.0172(4) Uani 1 1 d . . . . .
H10 H 0.349531 0.778679 0.528237 0.021 Uiso 1 1 calc R U . . .
C7 C 0.7445(2) 0.90724(15) 0.49400(14) 0.0163(4) Uani 1 1 d . . . . .
H7 H 0.844127 0.941990 0.482763 0.020 Uiso 1 1 calc R U . . .
C5 C 0.2354(2) 0.41525(14) 0.22729(14) 0.0136(3) Uani 1 1 d . . . . .
H5 H 0.230426 0.335320 0.201491 0.016 Uiso 1 1 calc R U . . .
O10 O -0.00597(17) 0.81841(12) 0.39660(11) 0.0213(3) Uani 1 1 d . . . . .
N5 N 0.23063(18) 0.53620(12) 0.37756(11) 0.0125(3) Uani 1 1 d . . . . .
N6 N 0.30896(18) 0.78846(12) 0.23140(11) 0.0122(3) Uani 1 1 d . . . . .
N7 N 0.1131(2) 0.80711(14) 0.37962(13) 0.0215(3) Uani 1 1 d . . . . .
C22 C -0.0466(2) 0.34434(15) 0.08060(14) 0.0152(4) Uani 1 1 d . . . . .
H22 H -0.037802 0.270974 0.064388 0.018 Uiso 1 1 calc R U . . .
C11 C 0.4660(2) 0.83902(15) 0.23450(13) 0.0127(3) Uani 1 1 d . . . . .
C21 C 0.0843(2) 0.43478(14) 0.15812(13) 0.0125(3) Uani 1 1 d . . . . .
C25 C -0.0623(2) 0.55713(15) 0.12921(14) 0.0146(3) Uani 1 1 d . . . . .
H25 H -0.068262 0.631422 0.145509 0.018 Uiso 1 1 calc R U . . .
C15 C 0.1924(2) 0.82788(15) 0.18059(14) 0.0143(3) Uani 1 1 d . . . . .
H15 H 0.083132 0.795762 0.180291 0.017 Uiso 1 1 calc R U . . .
C12 C 0.5071(2) 0.92518(15) 0.18471(14) 0.0153(4) Uani 1 1 d . . . . .
H12 H 0.618207 0.958369 0.188301 0.018 Uiso 1 1 calc R U . . .
C18 C 0.1912(2) 0.35821(16) 0.47856(15) 0.0197(4) Uani 1 1 d . . . . .
H18 H 0.180265 0.298185 0.513898 0.024 Uiso 1 1 calc R U . . .
C19 C 0.1846(2) 0.46216(16) 0.51967(15) 0.0182(4) Uani 1 1 d . . . . .
H19 H 0.167983 0.474476 0.583500 0.022 Uiso 1 1 calc R U . . .
C16 C 0.2318(2) 0.43255(15) 0.33598(14) 0.0136(3) Uani 1 1 d . . . . .
C14 C 0.2251(2) 0.91376(15) 0.12842(14) 0.0166(4) Uani 1 1 d . . . . .
H14 H 0.138857 0.938625 0.092367 0.020 Uiso 1 1 calc R U . . .
C23 C -0.1909(2) 0.36156(16) 0.02671(14) 0.0172(4) Uani 1 1 d . . . . .
H23 H -0.283248 0.299974 -0.025953 0.021 Uiso 1 1 calc R U . . .
C24 C -0.1979(2) 0.46980(16) 0.05091(14) 0.0168(4) Uani 1 1 d . . . . .
H24 H -0.294746 0.484262 0.014254 0.020 Uiso 1 1 calc R U . . .
C20 C 0.2026(2) 0.54860(15) 0.46699(14) 0.0147(3) Uani 1 1 d . . . . .
H20 H 0.194970 0.619264 0.494918 0.018 Uiso 1 1 calc R U . . .
C17 C 0.2140(2) 0.34263(16) 0.38442(15) 0.0174(4) Uani 1 1 d . . . . .
H17 H 0.217284 0.271333 0.353866 0.021 Uiso 1 1 calc R U . . .
C13 C 0.3842(2) 0.96293(15) 0.12925(14) 0.0176(4) Uani 1 1 d . . . . .
H13 H 0.408728 1.020795 0.092974 0.021 Uiso 1 1 calc R U . . .
O11 O -0.0051(3) 0.88237(17) 0.81534(16) 0.0453(4) Uani 1 1 d . . . . .
O12 O 0.8994(4) 1.0448(3) 0.3488(3) 0.0252(12) Uani 0.394(6) 1 d G . P . .
H12A H 0.863161 1.100714 0.357880 0.038 Uiso 0.394(6) 1 d G U P . .
H12B H 0.932380 1.053421 0.297231 0.038 Uiso 0.394(6) 1 d G U P . .
H11A H 0.057(5) 0.949(3) 0.869(3) 0.073(11) Uiso 1 1 d . . . . .
H11B H -0.100(4) 0.866(3) 0.831(2) 0.044(8) Uiso 1 1 d . . . . .
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
O9 Co1 N4 87.29(6) . . ?
O9 Co1 N3 97.23(6) . . ?
O9 Co1 N5 88.27(6) . . ?
O9 Co1 N6 96.55(6) . . ?
N4 Co1 N3 175.30(6) . . ?
N4 Co1 N5 83.24(6) . . ?
N4 Co1 N6 98.01(6) . . ?
N3 Co1 N6 82.82(6) . . ?
C1 Co1 O9 173.53(6) . . ?
C1 Co1 N4 87.27(7) . . ?
C1 Co1 N3 88.14(7) . . ?
C1 Co1 N5 87.62(7) . . ?
C1 Co1 N6 87.67(7) . . ?
N5 Co1 N3 95.55(6) . . ?
N5 Co1 N6 175.06(6) . . ?
O3 Cl1 O1 109.33(10) . . ?
O3 Cl1 O2 109.70(8) . . ?
O2 Cl1 O1 109.21(9) . . ?
O4 Cl1 O3 109.81(9) . . ?
O4 Cl1 O1 109.12(9) . . ?
O4 Cl1 O2 109.65(10) . . ?
O8 Cl2 O5 109.15(9) . . ?
O8 Cl2 O6 108.40(12) . . ?
O6 Cl2 O5 108.53(10) . . ?
O7 Cl2 O5 110.22(11) . . ?
O7 Cl2 O8 109.78(12) . . ?
O7 Cl2 O6 110.71(15) . . ?
N7 O9 Co1 119.51(11) . . ?
C21 N4 Co1 120.18(12) . . ?
C25 N4 Co1 121.75(12) . . ?
C25 N4 C21 117.81(15) . . ?
C2 N1 C4 134.28(15) . . ?
C1 N1 C2 109.87(14) . . ?
C1 N1 C4 115.83(14) . . ?
N3 C6 C4 116.60(15) . . ?
N3 C6 C7 122.33(16) . . ?
C7 C6 C4 120.97(16) . . ?
N1 C2 H2 126.8 . . ?
C3 C2 N1 106.38(15) . . ?
C3 C2 H2 126.8 . . ?
C6 N3 Co1 119.88(12) . . ?
C10 N3 Co1 122.54(12) . . ?
C10 N3 C6 117.58(15) . . ?
C3 N2 C5 133.92(15) . . ?
C1 N2 C3 110.17(14) . . ?
C1 N2 C5 115.80(14) . . ?
C2 C3 N2 106.17(15) . . ?
C2 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
N1 C4 C6 108.84(13) . . ?
N1 C4 H4 110.7 . . ?
N1 C4 C11 109.15(14) . . ?
C6 C4 H4 110.7 . . ?
C6 C4 C11 106.64(14) . . ?
C11 C4 H4 110.7 . . ?
C9 C8 H8 120.8 . . ?
C9 C8 C7 118.42(18) . . ?
C7 C8 H8 120.8 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.65(18) . . ?
C10 C9 H9 120.2 . . ?
N1 C1 Co1 126.28(13) . . ?
N2 C1 Co1 126.30(13) . . ?
N2 C1 N1 107.41(15) . . ?
N3 C10 C9 122.66(17) . . ?
N3 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C6 C7 C8 119.22(17) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
N2 C5 H5 110.8 . . ?
N2 C5 C21 109.36(14) . . ?
N2 C5 C16 108.84(14) . . ?
C21 C5 H5 110.8 . . ?
C16 C5 H5 110.8 . . ?
C16 C5 C21 106.22(14) . . ?
C16 N5 Co1 120.42(12) . . ?
C20 N5 Co1 121.74(12) . . ?
C20 N5 C16 117.80(15) . . ?
C11 N6 Co1 119.75(12) . . ?
C15 N6 Co1 122.59(12) . . ?
C15 N6 C11 117.64(15) . . ?
O10 N7 O9 113.14(15) . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.33(17) . . ?
C23 C22 H22 120.3 . . ?
N6 C11 C4 116.70(14) . . ?
N6 C11 C12 122.61(16) . . ?
C12 C11 C4 120.54(16) . . ?
N4 C21 C5 116.77(15) . . ?
N4 C21 C22 122.26(16) . . ?
C22 C21 C5 120.65(15) . . ?
N4 C25 H25 118.7 . . ?
N4 C25 C24 122.65(17) . . ?
C24 C25 H25 118.7 . . ?
N6 C15 H15 118.7 . . ?
N6 C15 C14 122.63(17) . . ?
C14 C15 H15 118.7 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.38(17) . . ?
C13 C12 H12 120.3 . . ?
C19 C18 H18 120.6 . . ?
C19 C18 C17 118.85(17) . . ?
C17 C18 H18 120.6 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.33(17) . . ?
C20 C19 H19 120.3 . . ?
N5 C16 C5 116.22(15) . . ?
N5 C16 C17 122.49(16) . . ?
C17 C16 C5 120.98(16) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.60(17) . . ?
C13 C14 H14 120.2 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.73(17) . . ?
C24 C23 H23 120.6 . . ?
C25 C24 H24 120.4 . . ?
C23 C24 C25 119.21(17) . . ?
C23 C24 H24 120.4 . . ?
N5 C20 C19 122.47(17) . . ?
N5 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C18 C17 H17 120.5 . . ?
C16 C17 C18 118.96(17) . . ?
C16 C17 H17 120.5 . . ?
C12 C13 H13 121.0 . . ?
C14 C13 C12 118.08(16) . . ?
C14 C13 H13 121.0 . . ?
H11A O11 H11B 95(3) . . ?
H12A O12 H12B 104.5 . . ?
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 O9 1.9404(13) . ?
Co1 N4 1.9866(15) . ?
Co1 N3 1.9918(15) . ?
Co1 C1 1.8458(18) . ?
Co1 N5 1.9916(14) . ?
Co1 N6 2.0021(14) . ?
Cl1 O3 1.4411(14) . ?
Cl1 O1 1.4484(16) . ?
Cl1 O2 1.4418(14) . ?
Cl1 O4 1.4370(16) . ?
Cl2 O5 1.4475(14) . ?
Cl2 O8 1.4263(15) . ?
Cl2 O6 1.4336(18) . ?
Cl2 O7 1.4135(18) . ?
O9 N7 1.314(2) . ?
N4 C21 1.356(2) . ?
N4 C25 1.343(2) . ?
N1 C2 1.394(2) . ?
N1 C4 1.463(2) . ?
N1 C1 1.326(2) . ?
C6 N3 1.363(2) . ?
C6 C4 1.515(2) . ?
C6 C7 1.381(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.356(3) . ?
N3 C10 1.341(2) . ?
N2 C3 1.392(2) . ?
N2 C1 1.325(2) . ?
N2 C5 1.463(2) . ?
C3 H3 0.9500 . ?
C4 H4 1.0000 . ?
C4 C11 1.520(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(3) . ?
C8 C7 1.391(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(3) . ?
C10 H10 0.9500 . ?
C7 H7 0.9500 . ?
C5 H5 1.0000 . ?
C5 C21 1.515(2) . ?
C5 C16 1.514(2) . ?
O10 N7 1.222(2) . ?
N5 C16 1.354(2) . ?
N5 C20 1.349(2) . ?
N6 C11 1.358(2) . ?
N6 C15 1.341(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.380(2) . ?
C22 C23 1.384(3) . ?
C11 C12 1.381(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.388(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(3) . ?
C18 C17 1.391(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(3) . ?
C16 C17 1.383(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.384(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(3) . ?
C24 H24 0.9500 . ?
C20 H20 0.9500 . ?
C17 H17 0.9500 . ?
C13 H13 0.9500 . ?
O11 H11A 0.92(4) . ?
O11 H11B 0.93(3) . ?
O12 H12A 0.8699 . ?
O12 H12B 0.8699 . ?
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 O9 N7 O10 177.98(12) . . . . ?
Co1 N4 C21 C5 0.40(19) . . . . ?
Co1 N4 C21 C22 173.87(13) . . . . ?
Co1 N4 C25 C24 -173.54(13) . . . . ?
Co1 N3 C10 C9 176.60(14) . . . . ?
Co1 N5 C16 C5 -7.3(2) . . . . ?
Co1 N5 C16 C17 178.99(13) . . . . ?
Co1 N5 C20 C19 -178.72(13) . . . . ?
Co1 N6 C11 C4 -5.0(2) . . . . ?
Co1 N6 C11 C12 179.34(13) . . . . ?
Co1 N6 C15 C14 -179.05(13) . . . . ?
N4 Co1 C1 N1 140.36(16) . . . . ?
N4 Co1 C1 N2 -41.34(15) . . . . ?
N4 C25 C24 C23 0.1(3) . . . . ?
N1 C2 C3 N2 0.0(2) . . . . ?
N1 C4 C11 N6 59.20(19) . . . . ?
N1 C4 C11 C12 -125.06(17) . . . . ?
C6 N3 C10 C9 -3.6(3) . . . . ?
C6 C4 C11 N6 -58.23(19) . . . . ?
C6 C4 C11 C12 117.52(17) . . . . ?
C2 N1 C4 C6 -120.1(2) . . . . ?
C2 N1 C4 C11 123.9(2) . . . . ?
C2 N1 C1 Co1 178.08(13) . . . . ?
C2 N1 C1 N2 -0.49(19) . . . . ?
N3 Co1 C1 N1 -40.67(16) . . . . ?
N3 Co1 C1 N2 137.64(16) . . . . ?
N3 C6 C4 N1 -59.95(19) . . . . ?
N3 C6 C4 C11 57.68(19) . . . . ?
N3 C6 C7 C8 0.7(3) . . . . ?
N2 C5 C21 N4 -56.12(19) . . . . ?
N2 C5 C21 C22 130.29(16) . . . . ?
N2 C5 C16 N5 60.77(19) . . . . ?
N2 C5 C16 C17 -125.45(17) . . . . ?
C3 N2 C1 Co1 -178.06(13) . . . . ?
C3 N2 C1 N1 0.5(2) . . . . ?
C3 N2 C5 C21 -126.12(19) . . . . ?
C3 N2 C5 C16 118.2(2) . . . . ?
C4 N1 C2 C3 178.97(18) . . . . ?
C4 N1 C1 Co1 -0.9(2) . . . . ?
C4 N1 C1 N2 -179.45(14) . . . . ?
C4 C6 N3 Co1 6.0(2) . . . . ?
C4 C6 N3 C10 -173.76(15) . . . . ?
C4 C6 C7 C8 176.89(16) . . . . ?
C4 C11 C12 C13 -175.20(16) . . . . ?
C8 C9 C10 N3 1.3(3) . . . . ?
C9 C8 C7 C6 -3.0(3) . . . . ?
C1 N1 C2 C3 0.3(2) . . . . ?
C1 N1 C4 C6 58.53(19) . . . . ?
C1 N1 C4 C11 -57.50(19) . . . . ?
C1 N2 C3 C2 -0.3(2) . . . . ?
C1 N2 C5 C21 58.19(19) . . . . ?
C1 N2 C5 C16 -57.45(19) . . . . ?
C7 C6 N3 Co1 -177.62(13) . . . . ?
C7 C6 N3 C10 2.6(2) . . . . ?
C7 C6 C4 N1 123.67(17) . . . . ?
C7 C6 C4 C11 -118.70(17) . . . . ?
C7 C8 C9 C10 2.1(3) . . . . ?
C5 N2 C3 C2 -176.20(18) . . . . ?
C5 N2 C1 Co1 -1.4(2) . . . . ?
C5 N2 C1 N1 177.20(14) . . . . ?
C5 C16 C17 C18 -172.31(17) . . . . ?
N5 Co1 C1 N1 -136.30(16) . . . . ?
N5 Co1 C1 N2 42.00(16) . . . . ?
N5 C16 C17 C18 1.1(3) . . . . ?
N6 Co1 C1 N1 42.22(16) . . . . ?
N6 Co1 C1 N2 -139.48(16) . . . . ?
N6 C11 C12 C13 0.3(3) . . . . ?
N6 C15 C14 C13 -1.0(3) . . . . ?
C22 C23 C24 C25 -1.1(3) . . . . ?
C11 N6 C15 C14 2.7(2) . . . . ?
C11 C12 C13 C14 1.5(3) . . . . ?
C21 N4 C25 C24 0.6(2) . . . . ?
C21 C5 C16 N5 -56.89(19) . . . . ?
C21 C5 C16 C17 116.90(18) . . . . ?
C21 C22 C23 C24 1.3(3) . . . . ?
C25 N4 C21 C5 -173.81(14) . . . . ?
C25 N4 C21 C22 -0.3(2) . . . . ?
C15 N6 C11 C4 173.28(15) . . . . ?
C15 N6 C11 C12 -2.4(2) . . . . ?
C15 C14 C13 C12 -1.2(3) . . . . ?
C18 C19 C20 N5 -1.7(3) . . . . ?
C19 C18 C17 C16 0.9(3) . . . . ?
C16 C5 C21 N4 61.18(18) . . . . ?
C16 C5 C21 C22 -112.40(17) . . . . ?
C16 N5 C20 C19 3.6(3) . . . . ?
C23 C22 C21 N4 -0.6(3) . . . . ?
C23 C22 C21 C5 172.63(15) . . . . ?
C20 N5 C16 C5 170.38(15) . . . . ?
C20 N5 C16 C17 -3.3(3) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
