#------------------------------------------------------------------------------
#$Date: 2024-08-05 22:07:26 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716587.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_7716587
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         'C26 H20 Co N6 O3, Cl O4, 2(H2 O)'
_chemical_formula_sum            'C26 H24 Cl Co N6 O9'
_chemical_formula_weight         658.89
_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                98.3430(10)
_cell_angle_beta                 110.8070(10)
_cell_angle_gamma                92.9920(10)
_cell_formula_units_Z            2
_cell_length_a                   9.26770(10)
_cell_length_b                   12.22350(10)
_cell_length_c                   12.65450(10)
_cell_measurement_reflns_used    12457
_cell_measurement_temperature    104.5(9)
_cell_measurement_theta_max      72.1850
_cell_measurement_theta_min      3.6750
_cell_volume                     1317.51(2)
_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      104.5(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  -6.00   0.50    0.40    --  -47.23  69.00 115.00   54
  2  ω    -44.00 -15.00   0.50    1.60    --  -90.25  45.00 120.00   58
  3  ω    -43.00 -12.00   0.50    1.60    --  -90.25  45.00  90.00   62
  4  ω    -67.00 -41.00   0.50    0.40    --  -47.23  69.00 115.00   52
  5  ω    -83.00 -16.00   0.50    1.60    --  -90.25  69.00 115.00  134
  6  ω    -70.00 -23.00   0.50    1.60    --  -90.25  61.00 150.00   94
  7  ω    -55.00 -23.00   0.50    0.40    --  -47.23 -69.00 -16.00   64
  8  ω    -23.00  35.00   0.50    0.40    --  -47.23  19.00 -90.00  116
  9  ω    -44.00 -12.00   0.50    1.60    --  -90.25  45.00 -30.00   64
 10  ω    -58.00 -27.00   0.50    1.60    --  -90.25  61.00 -60.00   62
 11  ω    -45.00 -19.00   0.50    1.60    --  -90.25  45.00-120.00   52
 12  ω    -47.00 -17.00   0.50    1.60    --  -90.25  61.00-180.00   60
 13  ω   -120.00 -63.00   0.50    0.40    --  -47.23 -69.00 -16.00  114
 14  ω     28.00  74.00   0.50    0.40    --   47.23  69.00 115.00   92
 15  ω     86.00 121.00   0.50    1.60    --   97.33  69.00 115.00   70
 16  ω    107.00 159.00   0.50    1.60    --   97.33 111.00  60.00  104
 17  ω    101.00 143.00   0.50    1.60    --   97.33 178.00 120.00   84
 18  ω     67.00  93.00   0.50    1.60    --   97.33 178.00 120.00   52
 19  ω    -32.00  27.00   0.50    0.40    --   47.23 -19.00   0.00  118
 20  ω    -17.00   9.00   0.50    0.40    --   47.23 -69.00 -16.00   52
 21  ω     30.00  55.00   0.50    1.60    --   97.33 -69.00 -16.00   50
 22  ω     65.00 108.00   0.50    1.60    --   97.33-111.00   0.00   86
 23  ω     55.00  98.00   0.50    1.60    --   97.33-111.00  60.00   86
 24  ω     80.00 106.00   0.50    1.60    --   97.33-111.00 120.00   52
 25  ω     74.00 108.00   0.50    1.60    --   97.33-111.00  90.00   68
 26  ω     25.00  69.00   0.50    1.60    --   97.33 -61.00 -60.00   88
 27  ω     50.00 109.00   0.50    1.60    --   97.33-111.00 -90.00  118
 28  ω     60.00 109.00   0.50    1.60    --   97.33-111.00-180.00   98
 29  ω     66.00 105.00   0.50    1.60    --   97.33 -95.00-180.00   78
 30  ω     51.00  82.00   0.50    1.60    --   97.33 -77.00-180.00   62
 31  ω     21.00  51.00   0.50    1.60    --   97.33 -45.00-180.00   60
 32  ω     22.00  47.00   0.50    1.60    --   97.33 -45.00-120.00   50
 33  ω     18.00  60.00   0.50    1.60    --   97.33 -95.00-180.00   84
 34  ω     19.00 104.00   0.50    1.60    --   97.33 -95.00 -90.00  170
 35  ω     20.00  50.00   0.50    1.60    --   97.33 -45.00 -30.00   60
 36  ω     21.00  50.00   0.50    1.60    --   97.33 -45.00   0.00   58
 37  ω     25.00  51.00   0.50    1.60    --   97.33-111.00  90.00   52
 38  ω     24.00  66.00   0.50    1.60    --   97.33-111.00 120.00   84
 39  ω     22.00  51.00   0.50    1.60    --   97.33 -45.00 150.00   58
 40  ω   -121.00 -32.00   0.50    0.40    --  -47.23 -57.00 150.00  178
 41  ω   -128.00 -83.00   0.50    1.60    --  -90.25 -69.00 -16.00   90
 42  ω   -126.00 -83.00   0.50    1.60    --  -90.25 -95.00  90.00   86
 43  ω   -173.00 -60.00   0.50    1.60    --  -90.25 -15.00 150.00  226
 44  ω   -118.00 -60.00   0.50    1.60    --  -90.25 -15.00-150.00  116
 45  ω   -171.00-145.00   0.50    1.60    --  -90.25 -15.00-150.00   52
;
_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      -0.1374449000
_diffrn_orient_matrix_UB_12      0.0676228000
_diffrn_orient_matrix_UB_13      -0.0056434000
_diffrn_orient_matrix_UB_21      0.0479279000
_diffrn_orient_matrix_UB_22      0.0739311000
_diffrn_orient_matrix_UB_23      -0.0734589000
_diffrn_orient_matrix_UB_31      -0.1041006000
_diffrn_orient_matrix_UB_32      -0.0799624000
_diffrn_orient_matrix_UB_33      -0.1098664000
_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  0.0287
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16035
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.729
_diffrn_reflns_theta_min         5.138
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78951
_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    1.661
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.00059(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         4733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0369P)²+0.5289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4561
_reflns_number_total             4733
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01579g2.cif
_cod_data_source_block           fi-005
_cod_depositor_comments
'Adding full bibliography for 7716587--7716594.cif.'
_cod_database_code               7716587
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C25 H20 Co N6 C 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.
;
_shelx_estimated_absorpt_t_max   0.619
_shelx_estimated_absorpt_t_min   0.416
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C20(H20), C2(H2), C9(H9), C22(H22), C8(H8), C24(H24), C23(H23),
 C7(H7), C25(H25), C18(H18), C3(H3), C17(H17), C19(H19), C14(H14), C15(H15),
 C13(H13), C12(H12)
;
_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 5.095
_oxdiff_exptl_absorpt_empirical_full_min 0.447
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 0.13197(3) 0.28305(2) 0.24273(2) 0.01040(9) Uani 1 1 d . . . . .
Cl1 Cl 0.53432(4) 0.24105(3) -0.10800(3) 0.01614(10) Uani 1 1 d . . . . .
N1 N 0.35945(15) 0.12795(11) 0.24193(11) 0.0129(3) Uani 1 1 d . . . . .
O8 O 0.08369(18) 0.29412(13) -0.34993(13) 0.0309(3) Uani 1 1 d . . . . .
N4 N 0.24852(15) 0.42725(11) 0.32757(11) 0.0136(3) Uani 1 1 d . . . . .
C10 C -0.12934(18) 0.12061(14) 0.10749(13) 0.0147(3) Uani 1 1 d . . . . .
H10 H -0.178723 0.186682 0.098740 0.018 Uiso 1 1 calc R U . . .
C20 C -0.01751(19) 0.33550(13) 0.01177(14) 0.0152(3) Uani 1 1 d . . . . .
H20 H -0.110176 0.305181 0.017829 0.018 Uiso 1 1 calc R U . . .
C2 C 0.49966(19) 0.12536(14) 0.22436(14) 0.0164(3) Uani 1 1 d . . . . .
H2 H 0.555016 0.062529 0.220838 0.020 Uiso 1 1 calc R U . . .
O3 O 0.60790(15) 0.31233(11) 0.00212(10) 0.0255(3) Uani 1 1 d . . . . .
O4 O 0.64971(14) 0.21769(12) -0.15812(11) 0.0268(3) Uani 1 1 d . . . . .
O2 O 0.41485(16) 0.29431(12) -0.18237(11) 0.0322(3) Uani 1 1 d . . . . .
O1 O 0.46861(16) 0.13762(11) -0.09336(12) 0.0325(3) Uani 1 1 d . . . . .
C1 C 0.31630(18) 0.23057(13) 0.24275(13) 0.0134(3) Uani 1 1 d . . . . .
O5 O 0.12019(13) 0.24211(9) 0.37792(9) 0.0145(2) Uani 1 1 d . . . . .
O6 O -0.05761(12) 0.32402(9) 0.26353(9) 0.0141(2) Uani 1 1 d . . . . .
N5 N 0.02565(15) 0.13062(11) 0.16668(11) 0.0125(3) Uani 1 1 d . . . . .
C26 C -0.01725(18) 0.27816(13) 0.35690(14) 0.0144(3) Uani 1 1 d . . . . .
O7 O -0.09439(14) 0.27188(10) 0.41749(10) 0.0203(3) Uani 1 1 d . . . . .
C9 C -0.21972(19) 0.01978(14) 0.05912(14) 0.0173(3) Uani 1 1 d . . . . .
H9 H -0.328656 0.016987 0.019838 0.021 Uiso 1 1 calc R U . . .
C6 C 0.09432(18) 0.03521(14) 0.17868(13) 0.0136(3) Uani 1 1 d . . . . .
C22 C 0.45003(19) 0.57224(14) 0.35643(15) 0.0178(4) Uani 1 1 d . . . . .
H22 H 0.530493 0.601034 0.334656 0.021 Uiso 1 1 calc R U . . .
C21 C 0.36433(18) 0.47122(13) 0.29942(14) 0.0140(3) Uani 1 1 d . . . . .
C8 C -0.1490(2) -0.07725(15) 0.06879(14) 0.0188(4) Uani 1 1 d . . . . .
H8 H -0.207631 -0.147946 0.035374 0.023 Uiso 1 1 calc R U . . .
C24 C 0.2989(2) 0.58643(15) 0.47518(15) 0.0190(4) Uani 1 1 d . . . . .
H24 H 0.273781 0.625104 0.535953 0.023 Uiso 1 1 calc R U . . .
C23 C 0.4170(2) 0.63124(14) 0.44608(15) 0.0197(4) Uani 1 1 d . . . . .
H23 H 0.474380 0.700894 0.486544 0.024 Uiso 1 1 calc R U . . .
C7 C 0.0101(2) -0.06810(14) 0.12876(14) 0.0171(3) Uani 1 1 d . . . . .
H7 H 0.061751 -0.133312 0.135637 0.021 Uiso 1 1 calc R U . . .
C25 C 0.21805(19) 0.48482(14) 0.41483(14) 0.0161(3) Uani 1 1 d . . . . .
H25 H 0.137724 0.454376 0.435752 0.019 Uiso 1 1 calc R U . . .
N2 N 0.42643(15) 0.29264(11) 0.22550(11) 0.0136(3) Uani 1 1 d . . . . .
N3 N 0.11730(15) 0.34237(11) 0.10160(11) 0.0131(3) Uani 1 1 d . . . . .
C16 C 0.24762(19) 0.39133(13) 0.09369(14) 0.0146(3) Uani 1 1 d . . . . .
C11 C 0.28140(19) 0.03781(14) 0.38008(14) 0.0154(3) Uani 1 1 d . . . . .
C4 C 0.26448(18) 0.03611(14) 0.25436(14) 0.0146(3) Uani 1 1 d . . . . .
H4 H 0.300743 -0.034561 0.227622 0.018 Uiso 1 1 calc R U . . .
C5 C 0.39335(18) 0.40417(13) 0.20042(14) 0.0146(3) Uani 1 1 d . . . . .
H5 H 0.482444 0.442082 0.187601 0.017 Uiso 1 1 calc R U . . .
C18 C 0.1074(2) 0.41722(15) -0.09820(15) 0.0217(4) Uani 1 1 d . . . . .
H18 H 0.104304 0.440498 -0.167330 0.026 Uiso 1 1 calc R U . . .
C3 C 0.54158(19) 0.22929(14) 0.21332(14) 0.0165(3) Uani 1 1 d . . . . .
H3 H 0.631451 0.254051 0.199954 0.020 Uiso 1 1 calc R U . . .
C17 C 0.2460(2) 0.42903(14) -0.00445(15) 0.0188(4) Uani 1 1 d . . . . .
H17 H 0.338691 0.462666 -0.007737 0.023 Uiso 1 1 calc R U . . .
C19 C -0.0260(2) 0.37101(14) -0.08915(15) 0.0196(4) Uani 1 1 d . . . . .
H19 H -0.122704 0.363648 -0.151537 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3002(2) 0.05439(16) 0.60052(15) 0.0229(4) Uani 1 1 d . . . . .
H14 H 0.305316 0.065575 0.677711 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3942(2) 0.12149(15) 0.56726(15) 0.0210(4) Uani 1 1 d . . . . .
H15 H 0.468928 0.175799 0.624642 0.025 Uiso 1 1 calc R U . . .
C13 C 0.1982(2) -0.02955(17) 0.51913(16) 0.0267(4) Uani 1 1 d . . . . .
H13 H 0.135596 -0.079885 0.539927 0.032 Uiso 1 1 calc R U . . .
N6 N 0.38649(16) 0.11472(12) 0.45873(12) 0.0177(3) Uani 1 1 d . . . . .
C12 C 0.1892(2) -0.03872(16) 0.40662(16) 0.0241(4) Uani 1 1 d . . . . .
H12 H 0.121343 -0.096167 0.348727 0.029 Uiso 1 1 calc R U . . .
O9 O -0.25282(17) 0.48929(14) 0.29104(14) 0.0307(3) Uani 1 1 d . . . . .
H8A H 0.158(4) 0.250(3) -0.338(3) 0.071(10) Uiso 1 1 d . . . . .
H9A H -0.198(4) 0.550(3) 0.318(3) 0.061(9) Uiso 1 1 d . . . . .
H8B H 0.032(4) 0.280(3) -0.425(3) 0.069(10) Uiso 1 1 d . . . . .
H9B H -0.195(3) 0.439(3) 0.283(2) 0.054(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
N4 Co1 N5 175.23(5) . . ?
N4 Co1 N3 86.09(6) . . ?
C1 Co1 N4 89.34(6) . . ?
C1 Co1 O5 101.57(6) . . ?
C1 Co1 O6 170.34(6) . . ?
C1 Co1 N5 87.84(6) . . ?
C1 Co1 N3 87.66(6) . . ?
O5 Co1 N4 91.54(5) . . ?
O5 Co1 O6 68.93(5) . . ?
O5 Co1 N5 85.26(5) . . ?
O5 Co1 N3 170.45(5) . . ?
O6 Co1 N4 92.63(5) . . ?
O6 Co1 N5 89.52(5) . . ?
O6 Co1 N3 101.91(5) . . ?
N3 Co1 N5 97.64(5) . . ?
O3 Cl1 O4 109.05(8) . . ?
O2 Cl1 O3 110.10(8) . . ?
O2 Cl1 O4 109.68(8) . . ?
O2 Cl1 O1 109.76(9) . . ?
O1 Cl1 O3 109.65(8) . . ?
O1 Cl1 O4 108.57(9) . . ?
C2 N1 C4 127.99(14) . . ?
C1 N1 C2 110.19(14) . . ?
C1 N1 C4 121.80(14) . . ?
H8A O8 H8B 105(3) . . ?
C21 N4 Co1 120.01(11) . . ?
C25 N4 Co1 121.97(11) . . ?
C25 N4 C21 118.02(14) . . ?
N5 C10 H10 118.2 . . ?
N5 C10 C9 123.66(16) . . ?
C9 C10 H10 118.2 . . ?
N3 C20 H20 118.8 . . ?
N3 C20 C19 122.40(16) . . ?
C19 C20 H20 118.8 . . ?
N1 C2 H2 126.6 . . ?
C3 C2 N1 106.84(14) . . ?
C3 C2 H2 126.6 . . ?
N1 C1 Co1 130.75(12) . . ?
N1 C1 N2 106.04(14) . . ?
N2 C1 Co1 122.53(12) . . ?
C26 O5 Co1 91.56(9) . . ?
C26 O6 Co1 88.89(9) . . ?
C10 N5 Co1 117.47(11) . . ?
C10 N5 C6 117.38(14) . . ?
C6 N5 Co1 124.85(11) . . ?
O5 C26 Co1 54.02(7) . . ?
O5 C26 O6 110.49(13) . . ?
O6 C26 Co1 56.56(8) . . ?
O7 C26 Co1 177.74(13) . . ?
O7 C26 O5 124.28(15) . . ?
O7 C26 O6 125.20(15) . . ?
C10 C9 H9 120.5 . . ?
C10 C9 C8 118.91(16) . . ?
C8 C9 H9 120.5 . . ?
N5 C6 C7 121.38(15) . . ?
N5 C6 C4 121.78(14) . . ?
C7 C6 C4 116.71(14) . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.15(16) . . ?
C23 C22 H22 120.4 . . ?
N4 C21 C22 122.33(15) . . ?
N4 C21 C5 116.11(14) . . ?
C22 C21 C5 121.55(15) . . ?
C9 C8 H8 121.0 . . ?
C9 C8 C7 117.99(15) . . ?
C7 C8 H8 121.0 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C25 C24 C23 119.23(16) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 C22 118.66(16) . . ?
C24 C23 H23 120.7 . . ?
C6 C7 C8 120.63(16) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
N4 C25 C24 122.61(16) . . ?
N4 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C1 N2 C5 117.26(13) . . ?
C1 N2 C3 110.97(14) . . ?
C3 N2 C5 130.49(14) . . ?
C20 N3 Co1 122.47(11) . . ?
C20 N3 C16 117.98(14) . . ?
C16 N3 Co1 119.54(11) . . ?
N3 C16 C5 115.60(14) . . ?
N3 C16 C17 122.11(15) . . ?
C17 C16 C5 122.27(15) . . ?
N6 C11 C4 116.75(14) . . ?
N6 C11 C12 123.26(16) . . ?
C12 C11 C4 119.99(15) . . ?
N1 C4 C6 110.90(13) . . ?
N1 C4 C11 112.27(13) . . ?
N1 C4 H4 107.7 . . ?
C6 C4 C11 110.43(13) . . ?
C6 C4 H4 107.7 . . ?
C11 C4 H4 107.7 . . ?
C21 C5 C16 108.91(13) . . ?
C21 C5 H5 110.2 . . ?
N2 C5 C21 109.26(13) . . ?
N2 C5 C16 107.90(13) . . ?
N2 C5 H5 110.2 . . ?
C16 C5 H5 110.2 . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C19 C18 C17 118.79(16) . . ?
C2 C3 N2 105.96(14) . . ?
C2 C3 H3 127.0 . . ?
N2 C3 H3 127.0 . . ?
C16 C17 C18 119.26(16) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C20 C19 H19 120.3 . . ?
C18 C19 C20 119.36(16) . . ?
C18 C19 H19 120.3 . . ?
C15 C14 H14 120.8 . . ?
C15 C14 C13 118.49(17) . . ?
C13 C14 H14 120.8 . . ?
C14 C15 H15 118.1 . . ?
N6 C15 C14 123.86(17) . . ?
N6 C15 H15 118.1 . . ?
C14 C13 H13 120.7 . . ?
C14 C13 C12 118.54(17) . . ?
C12 C13 H13 120.7 . . ?
C11 N6 C15 116.94(15) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.63(17) . . ?
C13 C12 H12 120.7 . . ?
H9A O9 H9B 109(3) . . ?
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 N4 1.9633(14) . ?
Co1 C1 1.8557(17) . ?
Co1 O5 1.8880(11) . ?
Co1 O6 1.9465(11) . ?
Co1 N5 1.9958(14) . ?
Co1 N3 1.9868(14) . ?
Cl1 O3 1.4410(13) . ?
Cl1 O4 1.4453(13) . ?
Cl1 O2 1.4312(13) . ?
Cl1 O1 1.4392(13) . ?
N1 C2 1.395(2) . ?
N1 C1 1.336(2) . ?
N1 C4 1.451(2) . ?
O8 H8A 0.88(4) . ?
O8 H8B 0.88(4) . ?
N4 C21 1.355(2) . ?
N4 C25 1.346(2) . ?
C10 H10 0.9500 . ?
C10 N5 1.353(2) . ?
C10 C9 1.380(2) . ?
C20 H20 0.9500 . ?
C20 N3 1.346(2) . ?
C20 C19 1.385(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.350(2) . ?
C1 N2 1.338(2) . ?
O5 C26 1.319(2) . ?
O6 C26 1.323(2) . ?
N5 C6 1.359(2) . ?
C26 O7 1.227(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.385(3) . ?
C6 C7 1.385(2) . ?
C6 C4 1.525(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.381(2) . ?
C22 C23 1.390(3) . ?
C21 C5 1.509(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.388(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.384(2) . ?
C24 C25 1.382(2) . ?
C23 H23 0.9500 . ?
C7 H7 0.9500 . ?
C25 H25 0.9500 . ?
N2 C5 1.467(2) . ?
N2 C3 1.390(2) . ?
N3 C16 1.362(2) . ?
C16 C5 1.514(2) . ?
C16 C17 1.381(2) . ?
C11 C4 1.539(2) . ?
C11 N6 1.329(2) . ?
C11 C12 1.389(2) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C18 H18 0.9500 . ?
C18 C17 1.388(3) . ?
C18 C19 1.381(3) . ?
C3 H3 0.9500 . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.377(3) . ?
C14 C13 1.381(3) . ?
C15 H15 0.9500 . ?
C15 N6 1.340(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.384(3) . ?
C12 H12 0.9500 . ?
O9 H9A 0.83(3) . ?
O9 H9B 0.85(3) . ?
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 N4 C21 C22 -179.90(12) . . . . ?
Co1 N4 C21 C5 0.99(18) . . . . ?
Co1 N4 C25 C24 -179.91(13) . . . . ?
Co1 C1 N2 C5 -3.0(2) . . . . ?
Co1 C1 N2 C3 -171.43(11) . . . . ?
Co1 O5 C26 O6 -3.34(12) . . . . ?
Co1 O5 C26 O7 178.17(15) . . . . ?
Co1 O6 C26 O5 3.24(12) . . . . ?
Co1 O6 C26 O7 -178.29(16) . . . . ?
Co1 N5 C6 C7 175.87(12) . . . . ?
Co1 N5 C6 C4 0.3(2) . . . . ?
Co1 N3 C16 C5 -4.72(18) . . . . ?
Co1 N3 C16 C17 176.69(12) . . . . ?
N1 C2 C3 N2 0.52(18) . . . . ?
N1 C1 N2 C5 168.54(13) . . . . ?
N1 C1 N2 C3 0.06(18) . . . . ?
N4 Co1 C1 N1 150.33(15) . . . . ?
N4 Co1 C1 N2 -40.48(13) . . . . ?
N4 Co1 O5 C26 94.51(9) . . . . ?
N4 C21 C5 N2 -57.11(18) . . . . ?
N4 C21 C5 C16 60.53(18) . . . . ?
C10 N5 C6 C7 2.3(2) . . . . ?
C10 N5 C6 C4 -173.29(14) . . . . ?
C10 C9 C8 C7 1.0(2) . . . . ?
C20 N3 C16 C5 175.76(14) . . . . ?
C20 N3 C16 C17 -2.8(2) . . . . ?
C2 N1 C1 Co1 170.80(12) . . . . ?
C2 N1 C1 N2 0.27(17) . . . . ?
C2 N1 C4 C6 -132.46(16) . . . . ?
C2 N1 C4 C11 103.48(18) . . . . ?
C1 Co1 O5 C26 -175.85(10) . . . . ?
C1 N1 C2 C3 -0.51(18) . . . . ?
C1 N1 C4 C6 45.3(2) . . . . ?
C1 N1 C4 C11 -78.71(18) . . . . ?
C1 N2 C5 C21 59.84(18) . . . . ?
C1 N2 C5 C16 -58.43(18) . . . . ?
C1 N2 C3 C2 -0.38(18) . . . . ?
O5 Co1 C1 N1 58.90(16) . . . . ?
O5 Co1 C1 N2 -131.92(13) . . . . ?
O6 Co1 O5 C26 2.28(8) . . . . ?
N5 Co1 C1 N1 -25.81(15) . . . . ?
N5 Co1 C1 N2 143.37(13) . . . . ?
N5 Co1 O5 C26 -89.04(9) . . . . ?
N5 C10 C9 C8 -1.5(3) . . . . ?
N5 C6 C7 C8 -2.7(2) . . . . ?
N5 C6 C4 N1 -40.5(2) . . . . ?
N5 C6 C4 C11 84.56(18) . . . . ?
C9 C10 N5 Co1 -174.25(13) . . . . ?
C9 C10 N5 C6 -0.2(2) . . . . ?
C9 C8 C7 C6 1.0(2) . . . . ?
C22 C21 C5 N2 123.77(16) . . . . ?
C22 C21 C5 C16 -118.59(16) . . . . ?
C21 N4 C25 C24 0.6(2) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C23 C22 C21 N4 0.1(2) . . . . ?
C23 C22 C21 C5 179.16(15) . . . . ?
C23 C24 C25 N4 -0.5(3) . . . . ?
C7 C6 C4 N1 143.66(15) . . . . ?
C7 C6 C4 C11 -91.23(18) . . . . ?
C25 N4 C21 C22 -0.4(2) . . . . ?
C25 N4 C21 C5 -179.51(14) . . . . ?
C25 C24 C23 C22 0.2(3) . . . . ?
N3 Co1 C1 N1 -123.56(15) . . . . ?
N3 Co1 C1 N2 45.62(13) . . . . ?
N3 C20 C19 C18 -1.3(3) . . . . ?
N3 C16 C5 C21 -57.79(18) . . . . ?
N3 C16 C5 N2 60.71(17) . . . . ?
N3 C16 C17 C18 0.2(3) . . . . ?
C4 N1 C2 C3 177.50(15) . . . . ?
C4 N1 C1 Co1 -7.4(2) . . . . ?
C4 N1 C1 N2 -177.89(13) . . . . ?
C4 C6 C7 C8 173.07(15) . . . . ?
C4 C11 N6 C15 175.53(15) . . . . ?
C4 C11 C12 C13 -174.91(16) . . . . ?
C5 N2 C3 C2 -166.88(16) . . . . ?
C5 C16 C17 C18 -178.29(16) . . . . ?
C3 N2 C5 C21 -134.36(17) . . . . ?
C3 N2 C5 C16 107.37(18) . . . . ?
C17 C16 C5 C21 120.80(17) . . . . ?
C17 C16 C5 N2 -120.70(16) . . . . ?
C17 C18 C19 C20 -1.5(3) . . . . ?
C19 C20 N3 Co1 -176.15(12) . . . . ?
C19 C20 N3 C16 3.4(2) . . . . ?
C19 C18 C17 C16 1.9(3) . . . . ?
C14 C15 N6 C11 -0.2(3) . . . . ?
C14 C13 C12 C11 -0.9(3) . . . . ?
C15 C14 C13 C12 -3.4(3) . . . . ?
C13 C14 C15 N6 4.2(3) . . . . ?
N6 C11 C4 N1 -5.3(2) . . . . ?
N6 C11 C4 C6 -129.62(15) . . . . ?
N6 C11 C12 C13 5.1(3) . . . . ?
C12 C11 C4 N1 174.72(15) . . . . ?
C12 C11 C4 C6 50.4(2) . . . . ?
C12 C11 N6 C15 -4.5(2) . . . . ?
