#------------------------------------------------------------------------------
#$Date: 2024-08-05 22:07:26 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716594.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_7716594
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 F N6, 2(Cl O4), 1.5(H2 O)'
_chemical_formula_sum            'C25 H23 Cl2 Co F N6 O9.5'
_chemical_formula_weight         708.32
_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                105.4160(12)
_cell_angle_beta                 98.6806(12)
_cell_angle_gamma                107.2355(14)
_cell_formula_units_Z            4
_cell_length_a                   12.7950(2)
_cell_length_b                   14.1951(2)
_cell_length_c                   16.8217(2)
_cell_measurement_reflns_used    55905
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      72.1840
_cell_measurement_theta_min      2.8180
_cell_volume                     2724.14(8)
_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      120(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -126.00 -27.00   0.50    0.34    --  -47.23 -43.00 -84.00  198
  2  ω    -67.00 -38.00   0.50    0.34    --  -66.00 -79.00-148.83   58
  3  ω    -73.00 -47.00   0.50    1.37    --  -74.00 -76.00-119.70   52
  4  ω    -84.00 -57.00   0.50    1.37    --  -82.00 -71.00-144.10   54
  5  ω    -88.00 -59.00   0.50    1.37    --  -86.00 -77.00-105.09   58
  6  ω    -82.00 -56.00   0.50    1.37    --  -82.00 -76.00 -17.58   52
  7  ω    -84.00 -55.00   0.50    1.37    --  -82.00 -77.00  24.79   58
  8  ω    -72.00 -46.00   0.50    1.37    --  -74.00 -78.00  49.85   52
  9  ω    -76.00 -51.00   0.50    1.37    --  -78.00 -77.00 111.42   50
 10  ω    -85.00 -51.00   0.50    1.37    --  -78.00 -76.00  75.82   68
 11  ω    -92.00 -59.00   0.50    1.37    --  -86.00 -77.00  17.22   66
 12  ω    -84.00 -59.00   0.50    1.37    --  -86.00 -76.00 -21.86   50
 13  ω    -93.00 -60.00   0.50    1.37    --  -86.00 -74.00  51.44   66
 14  ω    -85.00 -60.00   0.50    1.37    --  -86.00 -74.00  60.93   50
 15  ω    -99.00 -64.00   0.50    1.37    --  -90.25 -74.00  91.85   70
 16  ω    -90.00 -65.00   0.50    1.37    --  -90.25 -73.00 152.43   50
 17  ω    -95.00 -64.00   0.50    1.37    --  -90.25 -78.00 108.81   62
 18  ω    -90.00 -64.00   0.50    1.37    --  -90.25 -76.00 165.87   52
 19  ω    -92.00 -65.00   0.50    1.37    --  -90.25 -73.00 145.87   54
 20  ω   -103.00 -66.00   0.50    1.37    --  -90.25 -69.00  67.80   74
 21  ω    -96.00 -63.00   0.50    1.37    --  -90.25 -77.00  45.81   66
 22  ω    -93.00 -64.00   0.50    1.37    --  -90.25 -75.00 -55.89   58
 23  ω    -99.00 -65.00   0.50    1.37    --  -90.25 -74.00-136.68   68
 24  ω    -96.00 -64.00   0.50    1.37    --  -90.25 -77.00-150.00   64
 25  ω    -95.00 -63.00   0.50    1.37    --  -90.25 -77.00-120.00   64
 26  ω   -114.00 -74.00   0.50    0.34    --  -47.23-125.00-150.00   80
 27  ω   -129.00 -95.00   0.50    1.37    --  -86.00 -76.00 -21.86   68
 28  ω   -126.00 -28.00   0.50    0.34    --  -47.23 -38.00   0.00  196
 29  ω    -38.00 -13.00   0.50    1.37    --  -90.25  43.00  67.00   50
 30  ω    -47.00  28.00   0.50    0.34    --  -47.23  43.00  67.00  150
 31  ω     -6.00  40.00   0.50    0.34    --   22.00  81.00  95.79   92
 32  ω     49.00  76.00   0.50    0.34    --   47.23  43.00  67.00   54
 33  ω     84.00 124.00   0.50    0.34    --   47.23  43.00  67.00   80
 34  ω     82.00 159.00   0.50    1.37    --   97.33  43.00  67.00  154
 35  ω     62.00  98.00   0.50    0.34    --   62.00  80.00 153.09   72
 36  ω     46.00  71.00   0.50    1.37    --   74.00  79.00  97.63   50
 37  ω     30.00  56.00   0.50    0.34    --   58.00  79.00  11.89   52
 38  ω     39.00  64.00   0.50    0.34    --   66.00  78.00 -17.87   50
 39  ω     38.00  67.00   0.50    0.34    --   66.00  79.00 -75.59   58
 40  ω     42.00  69.00   0.50    0.34    --   70.00  80.00 -57.73   54
 41  ω     27.00  52.00   0.50    0.34    --   54.00  78.00 -95.62   50
 42  ω     46.00  72.00   0.50    1.37    --   74.00  80.00-149.94   52
 43  ω     78.00 103.00   0.50    0.34    --   70.00  79.00-174.10   50
 44  ω     33.00  71.00   0.50    0.34    --   58.00  78.00-160.20   76
 45  ω     42.00  67.00   0.50    0.34    --   70.00  79.00-174.10   50
 46  ω     17.00  42.00   0.50    0.34    --   50.00  90.00 -73.40   50
 47  ω     16.00  41.00   0.50    0.34    --   50.00  92.00 -42.24   50
 48  ω     28.00  57.00   0.50    0.34    --   54.00  77.00 -17.68   58
 49  ω     43.00  69.00   0.50    0.34    --   70.00  80.00  10.61   52
 50  ω     34.00  65.00   0.50    0.34    --   62.00  80.00  84.06   62
 51  ω     39.00  65.00   0.50    0.34    --   66.00  78.00  47.03   52
 52  ω     13.00  39.00   0.50    0.34    --   46.00  90.00  -7.27   52
 53  ω     16.00  41.00   0.50    0.34    --   50.00  92.00  53.54   50
 54  ω     17.00  42.00   0.50    0.34    --   50.00  90.00 111.27   50
 55  ω     36.00  62.00   0.50    0.34    --   62.00  77.00 147.62   52
 56  ω     35.00  61.00   0.50    0.34    --   62.00  80.00 153.09   52
 57  ω     17.00  42.00   0.50    0.34    --   50.00  90.00 156.82   50
 58  ω     16.00  41.00   0.50    0.34    --   50.00  92.00 172.05   50
 59  ω      4.00  29.00   0.50    0.34    --   38.00  95.00 145.48   50
 60  ω    -66.00 -36.00   0.50    0.34    --   14.00 170.00  23.21   60
 61  ω    -98.00 -56.00   0.50    0.34    --  -38.00 141.00 -10.30   84
 62  ω    -70.00 -44.00   0.50    1.37    --  -90.25 111.00 -90.00   52
 63  ω   -147.00-121.00   0.50    1.37    --  -90.25 -43.00 -84.00   52
 64  ω   -141.00-101.00   0.50    1.37    --  -90.25 -77.00-120.00   80
 65  ω   -147.00-102.00   0.50    1.37    --  -90.25 -77.00-150.00   90
 66  ω   -150.00 -65.00   0.50    1.37    --  -90.25 -76.00 -65.69  170
 67  ω   -131.00-102.00   0.50    1.37    --  -90.25 -77.00  45.81   58
 68  ω   -129.00-100.00   0.50    1.37    --  -90.25 -78.00 108.81   58
 69  ω   -131.00-105.00   0.50    1.37    --  -90.25 -73.00 152.43   52
 70  ω   -134.00-108.00   0.50    1.37    --  -90.25 -73.00 145.87   52
 71  ω   -139.00-114.00   0.50    1.37    --  -90.25 -74.00  91.85   50
 72  ω   -156.00-101.00   0.50    1.37    --  -86.00 -74.00  60.93  110
 73  ω   -152.00-112.00   0.50    1.37    --  -90.25 -69.00  67.80   80
 74  ω   -146.00 -65.00   0.50    1.37    --  -90.25 -72.00   0.27  162
 75  ω   -159.00-133.00   0.50    1.37    --  -90.25 -77.00  45.81   52
 76  ω   -163.00 -64.00   0.50    1.37    --  -90.25 -75.00  -9.73  198
 77  ω   -156.00 -63.00   0.50    1.37    --  -90.25 -77.00 -80.46  186
 78  ω   -148.00 -66.00   0.50    1.37    --  -90.25 -70.00-174.30  164
 79  ω   -160.00 -63.00   0.50    1.37    --  -90.25 -77.00-180.00  194
 80  ω   -163.00-118.00   0.50    1.37    --  -90.25 -75.00 -55.89   90
 81  ω   -158.00 -63.00   0.50    1.37    --  -90.25 -77.00  30.00  190
 82  ω   -164.00-108.00   0.50    1.37    --  -90.25 -74.00-136.68  112
 83  ω   -164.00 -63.00   0.50    1.37    --  -90.25 -77.00 -30.65  202
 84  ω    -61.00 -17.00   0.50    1.37    --  -90.25  61.00 150.00   88
 85  ω    -66.00 -15.00   0.50    1.37    --  -90.25 111.00 150.00  102
 86  ω      2.00  27.00   0.50    0.34    --   38.00  97.00-111.31   50
 87  ω    -29.00  32.00   0.50    0.34    --   47.23 -43.00 -84.00  122
 88  ω     19.00  45.00   0.50    1.37    --   97.33 -43.00 -84.00   52
 89  ω     22.00 101.00   0.50    1.37    --   97.33 -77.00-120.00  158
 90  ω     84.00 109.00   0.50    1.37    --   97.33-111.00 -60.00   50
 91  ω     54.00  88.00   0.50    0.34    --   47.23-125.00 -30.00   68
 92  ω     38.00  70.00   0.50    1.37    --   97.33 -61.00   0.00   64
 93  ω     81.00 109.00   0.50    1.37    --   97.33-111.00  60.00   56
 94  ω     58.00  92.00   0.50    1.37    --   97.33 -95.00 150.00   68
 95  ω     71.00 108.00   0.50    1.37    --   97.33-111.00 150.00   74
 96  ω     38.00  96.00   0.50    1.37    --   97.33 -95.00  90.00  116
 97  ω     50.00  76.00   0.50    1.37    --   97.33-111.00  60.00   52
 98  ω     20.00  46.00   0.50    1.37    --   97.33 -95.00 150.00   52
 99  ω     26.00  65.00   0.50    1.37    --   97.33-111.00 150.00   78
100  ω     29.00 109.00   0.50    1.37    --   97.33-111.00  90.00  160
101  ω     18.00  94.00   0.50    1.37    --   97.33 -95.00   0.00  152
102  ω     33.00  99.00   0.50    1.37    --   97.33-111.00   0.00  132
103  ω     25.00 106.00   0.50    1.37    --   97.33 -95.00-120.00  162
104  ω     42.00 101.00   0.50    1.37    --   97.33 -95.00-150.00  118
105  ω     28.00 105.00   0.50    1.37    --   97.33-111.00-150.00  154
106  ω     27.00  62.00   0.50    1.37    --   97.33-111.00 -60.00   70
107  ω   -163.00 -66.00   0.50    1.37    --  -90.25 -74.00-113.06  194
108  ω   -161.00 -65.00   0.50    1.37    --  -90.25 -76.00 128.10  192
109  ω   -163.00 -63.00   0.50    1.37    --  -90.25 -78.00 145.72  200
;
_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      -0.0648664000
_diffrn_orient_matrix_UB_12      -0.0602752000
_diffrn_orient_matrix_UB_13      0.0517825000
_diffrn_orient_matrix_UB_21      -0.0879575000
_diffrn_orient_matrix_UB_22      0.0534530000
_diffrn_orient_matrix_UB_23      -0.0076936000
_diffrn_orient_matrix_UB_31      -0.0707299000
_diffrn_orient_matrix_UB_32      -0.0893744000
_diffrn_orient_matrix_UB_33      -0.0829651000
_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  0.0354
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            86489
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.449
_diffrn_reflns_theta_min         2.814
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.425
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65891
_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    1.727
_exptl_crystal_description       block
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.00022(4)
_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   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         10434
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0342
_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)+(0.0424P)²+3.6431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10033
_reflns_number_total             10434
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01579g2.cif
_cod_data_source_block           fi-017-f
_cod_depositor_comments
'Adding full bibliography for 7716587--7716594.cif.'
_cod_original_cell_volume        2724.15(7)
_cod_original_formula_sum        'C25 H23 Cl2 Co F N6 O9.50'
_cod_database_code               7716594
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C25 H20 Co N6 F Cl O4'
_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   0.524
_shelx_estimated_absorpt_t_min   0.258
_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. Restrained distances
 Cl1-O13 = Cl1-O13A = Cl1-O14 = Cl1-O14A = Cl1-O18 = Cl1-O18A
 1.44 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
O13 \\sim O14 \\sim O18 \\sim O13A \\sim O14A \\sim O18A: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004 within 2A
4. Others
 Sof(O13A)=Sof(O14A)=Sof(O18A)=1-FVAR(1)
 Sof(O13)=Sof(O14)=Sof(O18)=FVAR(1)
5.a Free rotating group:
 O15(H15A,H15B), O16(H16A,H16B), O17(H17A,H17B)
5.b Ternary CH refined with riding coordinates:
 C6(H6), C1(H1), C1R(H1R), C2(H2)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16),
 C17(H17), C1B(H1B), C1C(H1C), C1D(H1D), C1E(H1E), C1F(H1F), C1G(H1G), C1H(H1H),
  C1I(H1I), C1J(H1J), C1P(H1P), C1T(H1T), C1V(H1V), C1W(H1W), C1Y(H1Y),
 C1Z(H1Z), C20(H20), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29),
  C2A(H2A), C2B(H2B), C2C(H2C), C2D(H2D), C2E(H2E)
;
_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 1.380
_oxdiff_exptl_absorpt_empirical_full_min 0.718
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
Co2 Co 0.84288(3) 0.72530(2) 0.04104(2) 0.01054(8) Uani 1 1 d . . . . .
Cl1 Cl 0.65289(4) 0.68257(4) -0.35566(3) 0.01976(11) Uani 1 1 d D . . . .
F3 F 0.82118(10) 0.76247(10) 0.15201(8) 0.0182(3) Uani 1 1 d . . . . .
N N 0.95862(15) 0.70103(14) -0.08988(11) 0.0149(3) Uani 1 1 d . . . . .
N1 N 0.77925(15) 0.63859(14) -0.13916(11) 0.0142(3) Uani 1 1 d . . . . .
N2 N 0.96436(14) 0.67228(13) 0.07598(11) 0.0130(3) Uani 1 1 d . . . . .
N3 N 0.72108(14) 0.77181(13) -0.00334(11) 0.0129(3) Uani 1 1 d . . . . .
N4 N 0.97338(14) 0.85649(13) 0.06868(11) 0.0147(3) Uani 1 1 d . . . . .
N5 N 0.71724(14) 0.58889(13) 0.00736(11) 0.0128(3) Uani 1 1 d . . . . .
C7 C 0.86141(17) 0.68793(16) -0.06805(13) 0.0141(4) Uani 1 1 d . . . . .
C8 C 0.69896(18) 0.53549(17) 0.06200(14) 0.0167(4) Uani 1 1 d . . . . .
H8 H 0.742014 0.567397 0.119502 0.020 Uiso 1 1 calc R U . . .
C9 C 0.70300(17) 0.85520(16) 0.04387(14) 0.0153(4) Uani 1 1 d . . . . .
H9 H 0.751240 0.893463 0.099248 0.018 Uiso 1 1 calc R U . . .
C10 C 0.96337(18) 0.62674(16) 0.13658(13) 0.0157(4) Uani 1 1 d . . . . .
H10 H 0.907475 0.626263 0.167926 0.019 Uiso 1 1 calc R U . . .
C11 C 1.04106(19) 0.58055(17) 0.15480(14) 0.0196(4) Uani 1 1 d . . . . .
H11 H 1.037729 0.548130 0.197491 0.023 Uiso 1 1 calc R U . . .
C12 C 0.56217(17) 0.74444(16) -0.11385(14) 0.0153(4) Uani 1 1 d . . . . .
H12 H 0.513885 0.704395 -0.168934 0.018 Uiso 1 1 calc R U . . .
C13 C 1.12350(19) 0.58202(17) 0.11032(14) 0.0200(5) Uani 1 1 d . . . . .
H13 H 1.174896 0.547274 0.119633 0.024 Uiso 1 1 calc R U . . .
C14 C 1.15920(19) 0.94199(18) 0.05633(15) 0.0214(5) Uani 1 1 d . . . . .
H14 H 1.219946 0.939196 0.030671 0.026 Uiso 1 1 calc R U . . .
C15 C 1.06327(17) 0.85452(17) 0.03511(14) 0.0163(4) Uani 1 1 d . . . . .
O O 0.55986(16) 0.67863(16) -0.41643(13) 0.0379(5) Uani 1 1 d . . . . .
C16 C 0.61719(18) 0.88765(17) 0.01527(14) 0.0180(4) Uani 1 1 d . . . . .
H16 H 0.607258 0.947339 0.050323 0.022 Uiso 1 1 calc R U . . .
C17 C 0.56419(18) 0.44900(17) -0.09948(14) 0.0173(4) Uani 1 1 d . . . . .
H17 H 0.515252 0.422006 -0.155011 0.021 Uiso 1 1 calc R U . . .
C18 C 0.64934(17) 0.71597(16) -0.08148(13) 0.0136(4) Uani 1 1 d . . . . .
C6 C 0.66384(17) 0.61522(16) -0.12844(13) 0.0137(4) Uani 1 1 d . . . . .
H6 H 0.607458 0.579494 -0.184899 0.016 Uiso 1 1 calc R U . . .
C19 C 0.64777(17) 0.54644(16) -0.07237(13) 0.0134(4) Uani 1 1 d . . . . .
C1A C 1.05063(17) 0.68039(16) 0.03714(13) 0.0143(4) Uani 1 1 d . . . . .
C1B C 0.98094(19) 0.94603(17) 0.12633(15) 0.0200(4) Uani 1 1 d . . . . .
H1B H 0.919324 0.947786 0.151182 0.024 Uiso 1 1 calc R U . . .
C1C C 0.93919(19) 0.65772(17) -0.17755(14) 0.0183(4) Uani 1 1 d . . . . .
H1C H 0.994625 0.656290 -0.209141 0.022 Uiso 1 1 calc R U . . .
C1D C 1.13009(17) 0.63513(16) 0.05173(14) 0.0174(4) Uani 1 1 d . . . . .
H1D H 1.188221 0.640185 0.022273 0.021 Uiso 1 1 calc R U . . .
C1 C 1.05966(17) 0.74891(16) -0.01913(13) 0.0158(4) Uani 1 1 d . . . . .
H1 H 1.129345 0.756039 -0.040672 0.019 Uiso 1 1 calc R U . . .
C1E C 0.55251(18) 0.39088(17) -0.04451(15) 0.0209(5) Uani 1 1 d . . . . .
H1E H 0.499329 0.321660 -0.063092 0.025 Uiso 1 1 calc R U . . .
C1F C 0.82557(19) 0.61794(17) -0.20905(13) 0.0176(4) Uani 1 1 d . . . . .
H1F H 0.785453 0.582989 -0.267068 0.021 Uiso 1 1 calc R U . . .
C1G C 0.54557(18) 0.83199(17) -0.06534(14) 0.0179(4) Uani 1 1 d . . . . .
H1G H 0.486619 0.853364 -0.086761 0.021 Uiso 1 1 calc R U . . .
C1H C 0.61993(19) 0.43594(18) 0.03775(15) 0.0211(5) Uani 1 1 d . . . . .
H1H H 0.612005 0.398833 0.077200 0.025 Uiso 1 1 calc R U . . .
C1I C 1.16586(19) 1.03419(18) 0.11566(16) 0.0259(5) Uani 1 1 d . . . . .
H1I H 1.231539 1.095045 0.131772 0.031 Uiso 1 1 calc R U . . .
C1J C 1.0758(2) 1.03584(18) 0.15064(16) 0.0260(5) Uani 1 1 d . . . . .
H1J H 1.078543 1.098124 0.191215 0.031 Uiso 1 1 calc R U . . .
Co1 Co 0.18837(3) 0.76083(2) 0.44028(2) 0.01222(8) Uani 1 1 d . . . . .
Cl2 Cl -0.30168(4) 0.52086(4) 0.30060(3) 0.02024(11) Uani 1 1 d . . . . .
F F 0.09689(10) 0.73110(10) 0.33245(8) 0.0186(3) Uani 1 1 d . . . . .
N8 N 0.08431(15) 0.81528(14) 0.49783(11) 0.0167(4) Uani 1 1 d . . . . .
N9 N 0.30069(14) 0.71198(14) 0.39023(11) 0.0152(4) Uani 1 1 d . . . . .
N10 N 0.12527(14) 0.61384(13) 0.43429(11) 0.0134(3) Uani 1 1 d . . . . .
N11 N 0.30557(15) 0.87517(14) 0.61230(11) 0.0184(4) Uani 1 1 d . . . . .
O8 O -0.29602(17) 0.59851(16) 0.37692(11) 0.0387(5) Uani 1 1 d . . . . .
O1 O -0.40013(14) 0.50145(14) 0.23617(11) 0.0290(4) Uani 1 1 d . . . . .
C1P C 0.01836(17) 0.55418(17) 0.39092(13) 0.0159(4) Uani 1 1 d . . . . .
H1P H -0.028608 0.585353 0.366711 0.019 Uiso 1 1 calc R U . . .
N12 N 0.26025(16) 0.90947(14) 0.44971(12) 0.0193(4) Uani 1 1 d . . . . .
C1R C 0.31735(18) 0.63377(17) 0.50210(13) 0.0171(4) Uani 1 1 d . . . . .
H1R H 0.360234 0.593632 0.524189 0.021 Uiso 1 1 calc R U . . .
N6 N 0.33203(15) 0.73020(14) 0.56881(11) 0.0164(4) Uani 1 1 d . . . . .
O2 O -0.20261(14) 0.55584(16) 0.26960(12) 0.0340(4) Uani 1 1 d . . . . .
C1T C 0.32304(19) 0.72761(18) 0.31840(14) 0.0195(4) Uani 1 1 d . . . . .
H1T H 0.278367 0.756240 0.288612 0.023 Uiso 1 1 calc R U . . .
C1U C 0.27753(17) 0.78868(16) 0.54609(13) 0.0159(4) Uani 1 1 d . . . . .
C1V C 0.2758(2) 0.93841(19) 0.38115(16) 0.0251(5) Uani 1 1 d . . . . .
H1V H 0.249566 0.886455 0.326452 0.030 Uiso 1 1 calc R U . . .
C1W C 0.0425(2) 0.40288(17) 0.41536(14) 0.0220(5) Uani 1 1 d . . . . .
H1W H 0.013835 0.330771 0.409192 0.026 Uiso 1 1 calc R U . . .
C1X C 0.19266(18) 0.56809(17) 0.46711(13) 0.0158(4) Uani 1 1 d . . . . .
C1Y C 0.39943(18) 0.78219(19) 0.65235(14) 0.0216(5) Uani 1 1 d . . . . .
H1Y H 0.447677 0.757875 0.683661 0.026 Uiso 1 1 calc R U . . .
C1Z C -0.02784(19) 0.77647(17) 0.46466(15) 0.0216(5) Uani 1 1 d . . . . .
H1Z H -0.058259 0.719885 0.412544 0.026 Uiso 1 1 calc R U . . .
C20 C 0.4084(2) 0.7037(2) 0.28612(15) 0.0255(5) Uani 1 1 d . . . . .
H20 H 0.423720 0.717744 0.236082 0.031 Uiso 1 1 calc R U . . .
C21 C 0.35785(18) 0.66227(17) 0.42811(13) 0.0171(4) Uani 1 1 d . . . . .
C22 C 0.2908(2) 0.98546(18) 0.52672(15) 0.0221(5) Uani 1 1 d . . . . .
C2 C 0.25455(19) 0.95072(17) 0.59916(14) 0.0210(5) Uani 1 1 d . . . . .
H2 H 0.277505 1.012005 0.652399 0.025 Uiso 1 1 calc R U . . .
C23 C 0.3427(2) 1.0895(2) 0.53689(18) 0.0323(6) Uani 1 1 d . . . . .
H23 H 0.363531 1.141164 0.591392 0.039 Uiso 1 1 calc R U . . .
C24 C 0.38233(18) 0.87328(19) 0.67941(14) 0.0223(5) Uani 1 1 d . . . . .
H24 H 0.415987 0.925852 0.733589 0.027 Uiso 1 1 calc R U . . .
C25 C -0.0572(2) 0.8999(2) 0.57835(17) 0.0311(6) Uani 1 1 d . . . . .
H25 H -0.105918 0.927512 0.606500 0.037 Uiso 1 1 calc R U . . .
C26 C 0.12696(19) 0.89920(17) 0.57073(14) 0.0190(4) Uani 1 1 d . . . . .
C27 C 0.44329(19) 0.63533(19) 0.39803(15) 0.0233(5) Uani 1 1 d . . . . .
H27 H 0.482561 0.600800 0.425493 0.028 Uiso 1 1 calc R U . . .
C28 C -0.02566(19) 0.44871(17) 0.38034(14) 0.0194(4) Uani 1 1 d . . . . .
H28 H -0.101641 0.408369 0.349436 0.023 Uiso 1 1 calc R U . . .
O19 O -0.30616(18) 0.42610(16) 0.31746(16) 0.0464(5) Uani 1 1 d . . . . .
C29 C 0.0586(2) 0.94296(19) 0.61148(16) 0.0265(5) Uani 1 1 d . . . . .
H29 H 0.090596 1.002092 0.661790 0.032 Uiso 1 1 calc R U . . .
C2A C 0.1534(2) 0.46402(17) 0.45968(14) 0.0205(5) Uani 1 1 d . . . . .
H2A H 0.201547 0.434327 0.484561 0.025 Uiso 1 1 calc R U . . .
C2B C 0.3642(2) 1.1177(2) 0.4664(2) 0.0382(7) Uani 1 1 d . . . . .
H2B H 0.402760 1.188569 0.472339 0.046 Uiso 1 1 calc R U . . .
C2C C -0.1008(2) 0.81599(19) 0.50371(17) 0.0288(5) Uani 1 1 d . . . . .
H2C H -0.180007 0.785710 0.479402 0.035 Uiso 1 1 calc R U . . .
C2D C 0.4712(2) 0.6591(2) 0.32754(15) 0.0276(5) Uani 1 1 d . . . . .
H2D H 0.532587 0.644845 0.308046 0.033 Uiso 1 1 calc R U . . .
C2E C 0.3287(2) 1.0413(2) 0.38785(18) 0.0328(6) Uani 1 1 d . . . . .
H2E H 0.340428 1.059253 0.338546 0.039 Uiso 1 1 calc R U . . .
Cl3 Cl 0.80470(4) 0.13280(4) 0.19649(3) 0.01823(11) Uani 1 1 d . . . . .
O4 O 0.76505(15) 0.03643(12) 0.21454(10) 0.0260(4) Uani 1 1 d . . . . .
O5 O 0.85927(15) 0.21798(13) 0.27457(11) 0.0311(4) Uani 1 1 d . . . . .
O6 O 0.71016(15) 0.14935(15) 0.15177(13) 0.0354(4) Uani 1 1 d . . . . .
O7 O 0.88239(17) 0.12600(15) 0.14376(13) 0.0358(4) Uani 1 1 d . . . . .
Cl4 Cl 0.39413(5) 0.88285(4) 0.14229(4) 0.02840(13) Uani 1 1 d . . . . .
O9 O 0.42041(18) 0.98808(16) 0.14593(15) 0.0478(6) Uani 1 1 d . . . . .
O10 O 0.30678(17) 0.85429(17) 0.18496(12) 0.0383(5) Uani 1 1 d . . . . .
O11 O 0.49464(18) 0.86958(19) 0.17973(18) 0.0551(6) Uani 1 1 d . . . . .
O12 O 0.35387(19) 0.81773(19) 0.05354(14) 0.0525(6) Uani 1 1 d . . . . .
O15 O 0.66302(19) 0.79466(19) 0.24451(15) 0.0455(5) Uani 1 1 d G . . . .
H15A H 0.719999 0.787179 0.224596 0.068 Uiso 1 1 d G U . . .
H15B H 0.612247 0.786746 0.200197 0.068 Uiso 1 1 d G U . . .
O16 O 0.80958(17) 0.36298(16) 0.14638(13) 0.0357(4) Uani 1 1 d G . . . .
H16A H 0.765308 0.304632 0.149023 0.054 Uiso 1 1 d G U . . .
H16B H 0.802353 0.411214 0.187286 0.054 Uiso 1 1 d G U . . .
O17 O 0.00712(19) 0.86725(15) 0.29039(13) 0.0451(5) Uani 1 1 d G . . . .
H17A H 0.031260 0.821633 0.305071 0.068 Uiso 1 1 d G U . . .
H17B H -0.055076 0.829925 0.251011 0.068 Uiso 1 1 d G U . . .
O13 O 0.6536(3) 0.5775(2) -0.3745(2) 0.0537(8) Uani 0.788(3) 1 d D U P A 2
O14 O 0.7569(2) 0.7417(3) -0.3691(2) 0.0558(8) Uani 0.788(3) 1 d D U P A 2
O18 O 0.6495(3) 0.7238(3) -0.27085(15) 0.0542(8) Uani 0.788(3) 1 d D U P A 2
O13A O 0.5971(8) 0.6275(8) -0.3037(6) 0.0495(17) Uani 0.212(3) 1 d D U P A 1
O14A O 0.7184(9) 0.6227(9) -0.3876(7) 0.0519(17) Uani 0.212(3) 1 d D U P A 1
O18A O 0.7093(10) 0.7913(4) -0.3086(7) 0.0674(19) Uani 0.212(3) 1 d D U P A 1
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'
F F 0.0727 0.0534 '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
F3 Co2 N2 92.42(6) . . ?
F3 Co2 N3 91.98(6) . . ?
F3 Co2 N4 92.47(7) . . ?
F3 Co2 N5 91.09(6) . . ?
N3 Co2 N2 175.41(7) . . ?
N3 Co2 N5 83.15(7) . . ?
N4 Co2 N2 82.35(7) . . ?
N4 Co2 N3 98.78(7) . . ?
N4 Co2 N5 175.89(7) . . ?
N5 Co2 N2 95.45(7) . . ?
C7 Co2 F3 179.01(8) . . ?
C7 Co2 N2 88.26(8) . . ?
C7 Co2 N3 87.32(8) . . ?
C7 Co2 N4 88.33(8) . . ?
C7 Co2 N5 88.13(8) . . ?
O Cl1 O13 106.79(14) . . ?
O Cl1 O14 109.82(15) . . ?
O Cl1 O13A 102.3(4) . . ?
O Cl1 O14A 116.1(5) . . ?
O Cl1 O18A 104.6(5) . . ?
O14 Cl1 O13 105.1(2) . . ?
O18 Cl1 O 113.75(16) . . ?
O18 Cl1 O13 111.3(2) . . ?
O18 Cl1 O14 109.71(19) . . ?
O14A Cl1 O13A 103.1(7) . . ?
O14A Cl1 O18A 118.6(8) . . ?
O18A Cl1 O13A 110.9(7) . . ?
C7 N C1C 110.16(18) . . ?
C7 N C1 115.45(17) . . ?
C1C N C1 134.20(18) . . ?
C7 N1 C6 115.88(17) . . ?
C7 N1 C1F 109.80(18) . . ?
C1F N1 C6 134.28(18) . . ?
C10 N2 Co2 122.17(14) . . ?
C10 N2 C1A 118.04(18) . . ?
C1A N2 Co2 119.78(14) . . ?
C9 N3 Co2 121.61(14) . . ?
C9 N3 C18 117.99(18) . . ?
C18 N3 Co2 120.31(14) . . ?
C15 N4 Co2 119.53(14) . . ?
C1B N4 Co2 121.88(15) . . ?
C1B N4 C15 118.28(18) . . ?
C8 N5 Co2 121.36(14) . . ?
C8 N5 C19 118.00(18) . . ?
C19 N5 Co2 120.64(14) . . ?
N C7 Co2 126.45(16) . . ?
N C7 N1 107.38(18) . . ?
N1 C7 Co2 126.11(15) . . ?
N5 C8 H8 118.8 . . ?
N5 C8 C1H 122.5(2) . . ?
C1H C8 H8 118.8 . . ?
N3 C9 H9 118.6 . . ?
N3 C9 C16 122.7(2) . . ?
C16 C9 H9 118.6 . . ?
N2 C10 H10 118.9 . . ?
N2 C10 C11 122.2(2) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 120.3 . . ?
C13 C11 C10 119.3(2) . . ?
C13 C11 H11 120.3 . . ?
C18 C12 H12 120.2 . . ?
C18 C12 C1G 119.5(2) . . ?
C1G C12 H12 120.2 . . ?
C11 C13 H13 120.5 . . ?
C11 C13 C1D 118.9(2) . . ?
C1D C13 H13 120.5 . . ?
C15 C14 H14 120.4 . . ?
C15 C14 C1I 119.2(2) . . ?
C1I C14 H14 120.4 . . ?
N4 C15 C14 122.0(2) . . ?
N4 C15 C1 117.03(18) . . ?
C14 C15 C1 120.63(19) . . ?
C9 C16 H16 120.4 . . ?
C9 C16 C1G 119.2(2) . . ?
C1G C16 H16 120.4 . . ?
C19 C17 H17 120.4 . . ?
C19 C17 C1E 119.2(2) . . ?
C1E C17 H17 120.4 . . ?
N3 C18 C12 122.08(19) . . ?
N3 C18 C6 116.38(17) . . ?
C12 C18 C6 121.34(19) . . ?
N1 C6 C18 109.21(16) . . ?
N1 C6 H6 110.7 . . ?
N1 C6 C19 108.21(16) . . ?
C18 C6 H6 110.7 . . ?
C18 C6 C19 107.18(16) . . ?
C19 C6 H6 110.7 . . ?
N5 C19 C17 122.11(19) . . ?
N5 C19 C6 115.81(17) . . ?
C17 C19 C6 122.01(18) . . ?
N2 C1A C1D 122.43(19) . . ?
N2 C1A C1 115.96(18) . . ?
C1D C1A C1 121.48(19) . . ?
N4 C1B H1B 119.0 . . ?
N4 C1B C1J 122.1(2) . . ?
C1J C1B H1B 119.0 . . ?
N C1C H1C 126.8 . . ?
C1F C1C N 106.42(18) . . ?
C1F C1C H1C 126.8 . . ?
C13 C1D H1D 120.6 . . ?
C1A C1D C13 118.7(2) . . ?
C1A C1D H1D 120.6 . . ?
N C1 C15 109.93(17) . . ?
N C1 C1A 107.95(16) . . ?
N C1 H1 110.7 . . ?
C15 C1 C1A 106.81(17) . . ?
C15 C1 H1 110.7 . . ?
C1A C1 H1 110.7 . . ?
C17 C1E H1E 120.7 . . ?
C1H C1E C17 118.6(2) . . ?
C1H C1E H1E 120.7 . . ?
N1 C1F H1F 126.9 . . ?
C1C C1F N1 106.22(18) . . ?
C1C C1F H1F 126.9 . . ?
C12 C1G C16 118.4(2) . . ?
C12 C1G H1G 120.8 . . ?
C16 C1G H1G 120.8 . . ?
C8 C1H C1E 119.3(2) . . ?
C8 C1H H1H 120.3 . . ?
C1E C1H H1H 120.3 . . ?
C14 C1I H1I 120.6 . . ?
C1J C1I C14 118.9(2) . . ?
C1J C1I H1I 120.6 . . ?
C1B C1J H1J 120.2 . . ?
C1I C1J C1B 119.6(2) . . ?
C1I C1J H1J 120.2 . . ?
F Co1 N8 92.08(7) . . ?
F Co1 N9 91.66(6) . . ?
F Co1 N10 91.13(6) . . ?
F Co1 N12 91.44(7) . . ?
N8 Co1 N12 82.64(7) . . ?
N9 Co1 N8 175.99(8) . . ?
N9 Co1 N12 95.85(8) . . ?
N10 Co1 N8 99.14(7) . . ?
N10 Co1 N9 82.21(7) . . ?
N10 Co1 N12 176.83(8) . . ?
C1U Co1 F 179.44(8) . . ?
C1U Co1 N8 87.98(9) . . ?
C1U Co1 N9 88.29(8) . . ?
C1U Co1 N10 88.31(8) . . ?
C1U Co1 N12 89.13(9) . . ?
O8 Cl2 O1 109.99(11) . . ?
O8 Cl2 O2 110.15(12) . . ?
O8 Cl2 O19 109.73(14) . . ?
O1 Cl2 O2 108.73(11) . . ?
O19 Cl2 O1 109.70(12) . . ?
O19 Cl2 O2 108.51(12) . . ?
C1Z N8 Co1 122.11(15) . . ?
C1Z N8 C26 118.06(19) . . ?
C26 N8 Co1 119.70(15) . . ?
C1T N9 Co1 120.98(15) . . ?
C1T N9 C21 118.31(18) . . ?
C21 N9 Co1 120.70(14) . . ?
C1P N10 Co1 120.92(14) . . ?
C1P N10 C1X 118.51(18) . . ?
C1X N10 Co1 120.27(14) . . ?
C1U N11 C2 115.58(18) . . ?
C1U N11 C24 110.08(19) . . ?
C24 N11 C2 134.30(19) . . ?
N10 C1P H1P 118.9 . . ?
N10 C1P C28 122.2(2) . . ?
C28 C1P H1P 118.9 . . ?
C1V N12 Co1 121.94(16) . . ?
C1V N12 C22 118.2(2) . . ?
C22 N12 Co1 119.76(15) . . ?
N6 C1R H1R 110.8 . . ?
N6 C1R C1X 109.98(17) . . ?
N6 C1R C21 108.29(17) . . ?
C1X C1R H1R 110.8 . . ?
C1X C1R C21 105.97(17) . . ?
C21 C1R H1R 110.8 . . ?
C1U N6 C1R 115.52(18) . . ?
C1U N6 C1Y 109.59(19) . . ?
C1Y N6 C1R 134.64(19) . . ?
N9 C1T H1T 118.7 . . ?
N9 C1T C20 122.5(2) . . ?
C20 C1T H1T 118.7 . . ?
N11 C1U Co1 125.96(17) . . ?
N6 C1U Co1 126.50(16) . . ?
N6 C1U N11 107.38(19) . . ?
N12 C1V H1V 119.0 . . ?
N12 C1V C2E 122.0(2) . . ?
C2E C1V H1V 119.0 . . ?
C28 C1W H1W 120.5 . . ?
C28 C1W C2A 118.9(2) . . ?
C2A C1W H1W 120.5 . . ?
N10 C1X C1R 116.44(18) . . ?
N10 C1X C2A 122.0(2) . . ?
C2A C1X C1R 121.09(19) . . ?
N6 C1Y H1Y 126.7 . . ?
C24 C1Y N6 106.5(2) . . ?
C24 C1Y H1Y 126.7 . . ?
N8 C1Z H1Z 118.8 . . ?
N8 C1Z C2C 122.3(2) . . ?
C2C C1Z H1Z 118.8 . . ?
C1T C20 H20 120.5 . . ?
C2D C20 C1T 119.0(2) . . ?
C2D C20 H20 120.5 . . ?
N9 C21 C1R 115.60(18) . . ?
N9 C21 C27 121.5(2) . . ?
C27 C21 C1R 122.9(2) . . ?
N12 C22 C2 116.20(19) . . ?
N12 C22 C23 122.0(2) . . ?
C23 C22 C2 121.6(2) . . ?
N11 C2 C22 108.91(18) . . ?
N11 C2 H2 110.6 . . ?
N11 C2 C26 110.01(18) . . ?
C22 C2 H2 110.6 . . ?
C22 C2 C26 106.07(19) . . ?
C26 C2 H2 110.6 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C2B 119.1(2) . . ?
C2B C23 H23 120.4 . . ?
N11 C24 H24 126.8 . . ?
C1Y C24 N11 106.39(19) . . ?
C1Y C24 H24 126.8 . . ?
C29 C25 H25 120.5 . . ?
C2C C25 H25 120.5 . . ?
C2C C25 C29 118.9(2) . . ?
N8 C26 C2 116.52(19) . . ?
N8 C26 C29 122.1(2) . . ?
C29 C26 C2 121.0(2) . . ?
C21 C27 H27 120.3 . . ?
C21 C27 C2D 119.4(2) . . ?
C2D C27 H27 120.3 . . ?
C1P C28 H28 120.4 . . ?
C1W C28 C1P 119.1(2) . . ?
C1W C28 H28 120.4 . . ?
C25 C29 H29 120.4 . . ?
C26 C29 C25 119.3(2) . . ?
C26 C29 H29 120.4 . . ?
C1W C2A H2A 120.4 . . ?
C1X C2A C1W 119.2(2) . . ?
C1X C2A H2A 120.4 . . ?
C23 C2B H2B 120.6 . . ?
C2E C2B C23 118.9(2) . . ?
C2E C2B H2B 120.6 . . ?
C1Z C2C H2C 120.4 . . ?
C25 C2C C1Z 119.3(2) . . ?
C25 C2C H2C 120.4 . . ?
C20 C2D C27 118.9(2) . . ?
C20 C2D H2D 120.5 . . ?
C27 C2D H2D 120.5 . . ?
C1V C2E H2E 120.2 . . ?
C2B C2E C1V 119.6(2) . . ?
C2B C2E H2E 120.2 . . ?
O5 Cl3 O4 109.71(10) . . ?
O5 Cl3 O6 109.39(11) . . ?
O5 Cl3 O7 110.15(12) . . ?
O6 Cl3 O4 109.31(11) . . ?
O7 Cl3 O4 109.23(10) . . ?
O7 Cl3 O6 109.04(12) . . ?
O9 Cl4 O10 110.43(14) . . ?
O9 Cl4 O11 108.80(13) . . ?
O9 Cl4 O12 108.13(15) . . ?
O10 Cl4 O12 108.79(12) . . ?
O11 Cl4 O10 111.31(13) . . ?
O11 Cl4 O12 109.32(16) . . ?
H15A O15 H15B 104.6 . . ?
H16A O16 H16B 104.4 . . ?
H17A O17 H17B 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
Co2 F3 1.8867(12) . ?
Co2 N2 1.9952(17) . ?
Co2 N3 1.9856(17) . ?
Co2 N4 1.9837(17) . ?
Co2 N5 1.9879(17) . ?
Co2 C7 1.842(2) . ?
Cl1 O 1.4241(18) . ?
Cl1 O13 1.442(2) . ?
Cl1 O14 1.434(2) . ?
Cl1 O18 1.403(2) . ?
Cl1 O13A 1.451(5) . ?
Cl1 O14A 1.424(5) . ?
Cl1 O18A 1.431(5) . ?
N C7 1.324(3) . ?
N C1C 1.390(3) . ?
N C1 1.461(3) . ?
N1 C7 1.329(3) . ?
N1 C6 1.465(3) . ?
N1 C1F 1.396(3) . ?
N2 C10 1.344(3) . ?
N2 C1A 1.357(3) . ?
N3 C9 1.343(3) . ?
N3 C18 1.360(3) . ?
N4 C15 1.360(3) . ?
N4 C1B 1.345(3) . ?
N5 C8 1.343(3) . ?
N5 C19 1.358(3) . ?
C8 H8 0.9500 . ?
C8 C1H 1.381(3) . ?
C9 H9 0.9500 . ?
C9 C16 1.381(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9500 . ?
C11 C13 1.381(3) . ?
C12 H12 0.9500 . ?
C12 C18 1.380(3) . ?
C12 C1G 1.387(3) . ?
C13 H13 0.9500 . ?
C13 C1D 1.389(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(3) . ?
C14 C1I 1.389(4) . ?
C15 C1 1.517(3) . ?
C16 H16 0.9500 . ?
C16 C1G 1.389(3) . ?
C17 H17 0.9500 . ?
C17 C19 1.380(3) . ?
C17 C1E 1.390(3) . ?
C18 C6 1.518(3) . ?
C6 H6 1.0000 . ?
C6 C19 1.521(3) . ?
C1A C1D 1.379(3) . ?
C1A C1 1.520(3) . ?
C1B H1B 0.9500 . ?
C1B C1J 1.386(3) . ?
C1C H1C 0.9500 . ?
C1C C1F 1.355(3) . ?
C1D H1D 0.9500 . ?
C1 H1 1.0000 . ?
C1E H1E 0.9500 . ?
C1E C1H 1.382(3) . ?
C1F H1F 0.9500 . ?
C1G H1G 0.9500 . ?
C1H H1H 0.9500 . ?
C1I H1I 0.9500 . ?
C1I C1J 1.374(4) . ?
C1J H1J 0.9500 . ?
Co1 F 1.8702(12) . ?
Co1 N8 1.9769(18) . ?
Co1 N9 1.9749(18) . ?
Co1 N10 1.9700(17) . ?
Co1 N12 1.9877(19) . ?
Co1 C1U 1.836(2) . ?
Cl2 O8 1.4286(19) . ?
Cl2 O1 1.4357(16) . ?
Cl2 O2 1.4455(18) . ?
Cl2 O19 1.4335(19) . ?
N8 C1Z 1.342(3) . ?
N8 C26 1.363(3) . ?
N9 C1T 1.342(3) . ?
N9 C21 1.358(3) . ?
N10 C1P 1.343(3) . ?
N10 C1X 1.360(3) . ?
N11 C1U 1.330(3) . ?
N11 C2 1.457(3) . ?
N11 C24 1.392(3) . ?
C1P H1P 0.9500 . ?
C1P C28 1.385(3) . ?
N12 C1V 1.346(3) . ?
N12 C22 1.360(3) . ?
C1R H1R 1.0000 . ?
C1R N6 1.461(3) . ?
C1R C1X 1.518(3) . ?
C1R C21 1.523(3) . ?
N6 C1U 1.324(3) . ?
N6 C1Y 1.403(3) . ?
C1T H1T 0.9500 . ?
C1T C20 1.380(3) . ?
C1V H1V 0.9500 . ?
C1V C2E 1.382(3) . ?
C1W H1W 0.9500 . ?
C1W C28 1.384(3) . ?
C1W C2A 1.389(3) . ?
C1X C2A 1.376(3) . ?
C1Y H1Y 0.9500 . ?
C1Y C24 1.346(4) . ?
C1Z H1Z 0.9500 . ?
C1Z C2C 1.385(3) . ?
C20 H20 0.9500 . ?
C20 C2D 1.377(4) . ?
C21 C27 1.382(3) . ?
C22 C2 1.516(3) . ?
C22 C23 1.379(3) . ?
C2 H2 1.0000 . ?
C2 C26 1.516(3) . ?
C23 H23 0.9500 . ?
C23 C2B 1.388(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C29 1.382(4) . ?
C25 C2C 1.380(4) . ?
C26 C29 1.378(3) . ?
C27 H27 0.9500 . ?
C27 C2D 1.384(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C2A H2A 0.9500 . ?
C2B H2B 0.9500 . ?
C2B C2E 1.376(4) . ?
C2C H2C 0.9500 . ?
C2D H2D 0.9500 . ?
C2E H2E 0.9500 . ?
Cl3 O4 1.4411(16) . ?
Cl3 O5 1.4329(17) . ?
Cl3 O6 1.4396(18) . ?
Cl3 O7 1.4359(18) . ?
Cl4 O9 1.413(2) . ?
Cl4 O10 1.434(2) . ?
Cl4 O11 1.431(2) . ?
Cl4 O12 1.449(2) . ?
O15 H15A 0.8693 . ?
O15 H15B 0.8697 . ?
O16 H16A 0.8706 . ?
O16 H16B 0.8701 . ?
O17 H17A 0.8696 . ?
O17 H17B 0.8701 . ?
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
Co2 N2 C10 C11 173.30(16) . . . . ?
Co2 N2 C1A C1D -172.69(16) . . . . ?
Co2 N2 C1A C1 11.4(2) . . . . ?
Co2 N3 C9 C16 -178.41(15) . . . . ?
Co2 N3 C18 C12 178.61(15) . . . . ?
Co2 N3 C18 C6 3.6(2) . . . . ?
Co2 N4 C15 C14 -175.89(16) . . . . ?
Co2 N4 C15 C1 -2.7(2) . . . . ?
Co2 N4 C1B C1J 174.97(17) . . . . ?
Co2 N5 C8 C1H -173.18(16) . . . . ?
Co2 N5 C19 C17 175.93(15) . . . . ?
Co2 N5 C19 C6 -7.1(2) . . . . ?
N C1C C1F N1 0.1(2) . . . . ?
N1 C6 C19 N5 60.9(2) . . . . ?
N1 C6 C19 C17 -122.1(2) . . . . ?
N2 Co2 C7 N -41.34(18) . . . . ?
N2 Co2 C7 N1 135.45(18) . . . . ?
N2 C10 C11 C13 0.8(3) . . . . ?
N2 C1A C1D C13 -2.0(3) . . . . ?
N2 C1A C1 N -64.1(2) . . . . ?
N2 C1A C1 C15 54.0(2) . . . . ?
N3 Co2 C7 N 139.93(19) . . . . ?
N3 Co2 C7 N1 -43.29(18) . . . . ?
N3 C9 C16 C1G 0.4(3) . . . . ?
N3 C18 C6 N1 -58.1(2) . . . . ?
N3 C18 C6 C19 58.9(2) . . . . ?
N4 Co2 C7 N 41.06(18) . . . . ?
N4 Co2 C7 N1 -142.16(18) . . . . ?
N4 C15 C1 N 57.4(2) . . . . ?
N4 C15 C1 C1A -59.5(2) . . . . ?
N4 C1B C1J C1I -0.5(4) . . . . ?
N5 Co2 C7 N -136.85(19) . . . . ?
N5 Co2 C7 N1 39.94(18) . . . . ?
N5 C8 C1H C1E -3.5(3) . . . . ?
C7 N C1C C1F 0.5(2) . . . . ?
C7 N C1 C15 -57.5(2) . . . . ?
C7 N C1 C1A 58.6(2) . . . . ?
C7 N1 C6 C18 56.7(2) . . . . ?
C7 N1 C6 C19 -59.6(2) . . . . ?
C7 N1 C1F C1C -0.6(2) . . . . ?
C8 N5 C19 C17 -3.5(3) . . . . ?
C8 N5 C19 C6 173.54(17) . . . . ?
C9 N3 C18 C12 2.0(3) . . . . ?
C9 N3 C18 C6 -172.94(17) . . . . ?
C9 C16 C1G C12 0.9(3) . . . . ?
C10 N2 C1A C1D 6.4(3) . . . . ?
C10 N2 C1A C1 -169.55(18) . . . . ?
C10 C11 C13 C1D 3.6(3) . . . . ?
C11 C13 C1D C1A -3.0(3) . . . . ?
C12 C18 C6 N1 126.8(2) . . . . ?
C12 C18 C6 C19 -116.2(2) . . . . ?
C14 C15 C1 N -129.4(2) . . . . ?
C14 C15 C1 C1A 113.7(2) . . . . ?
C14 C1I C1J C1B 0.2(4) . . . . ?
C15 N4 C1B C1J 1.5(3) . . . . ?
C15 C14 C1I C1J -0.9(3) . . . . ?
C17 C1E C1H C8 -2.1(3) . . . . ?
C18 N3 C9 C16 -1.9(3) . . . . ?
C18 C12 C1G C16 -0.8(3) . . . . ?
C18 C6 C19 N5 -56.7(2) . . . . ?
C18 C6 C19 C17 120.3(2) . . . . ?
C6 N1 C7 Co2 1.9(3) . . . . ?
C6 N1 C7 N 179.18(16) . . . . ?
C6 N1 C1F C1C -178.5(2) . . . . ?
C19 N5 C8 C1H 6.2(3) . . . . ?
C19 C17 C1E C1H 4.6(3) . . . . ?
C1A N2 C10 C11 -5.7(3) . . . . ?
C1B N4 C15 C14 -2.2(3) . . . . ?
C1B N4 C15 C1 170.91(18) . . . . ?
C1C N C7 Co2 176.43(15) . . . . ?
C1C N C7 N1 -0.8(2) . . . . ?
C1C N C1 C15 128.2(2) . . . . ?
C1C N C1 C1A -115.7(2) . . . . ?
C1D C1A C1 N 119.9(2) . . . . ?
C1D C1A C1 C15 -121.9(2) . . . . ?
C1 N C7 Co2 0.8(3) . . . . ?
C1 N C7 N1 -176.52(17) . . . . ?
C1 N C1C C1F 175.0(2) . . . . ?
C1 C1A C1D C13 173.66(19) . . . . ?
C1E C17 C19 N5 -1.9(3) . . . . ?
C1E C17 C19 C6 -178.72(19) . . . . ?
C1F N1 C7 Co2 -176.38(15) . . . . ?
C1F N1 C7 N 0.9(2) . . . . ?
C1F N1 C6 C18 -125.6(2) . . . . ?
C1F N1 C6 C19 118.1(2) . . . . ?
C1G C12 C18 N3 -0.7(3) . . . . ?
C1G C12 C18 C6 174.01(19) . . . . ?
C1I C14 C15 N4 2.0(3) . . . . ?
C1I C14 C15 C1 -170.9(2) . . . . ?
Co1 N8 C1Z C2C -178.43(18) . . . . ?
Co1 N8 C26 C2 4.6(3) . . . . ?
Co1 N8 C26 C29 177.28(18) . . . . ?
Co1 N9 C1T C20 173.60(18) . . . . ?
Co1 N9 C21 C1R 8.5(2) . . . . ?
Co1 N9 C21 C27 -174.54(17) . . . . ?
Co1 N10 C1P C28 175.15(16) . . . . ?
Co1 N10 C1X C1R -3.9(2) . . . . ?
Co1 N10 C1X C2A -176.04(16) . . . . ?
Co1 N12 C1V C2E -178.1(2) . . . . ?
Co1 N12 C22 C2 -6.8(3) . . . . ?
Co1 N12 C22 C23 178.81(19) . . . . ?
N8 Co1 C1U N11 -44.21(19) . . . . ?
N8 Co1 C1U N6 140.92(19) . . . . ?
N8 C1Z C2C C25 1.6(4) . . . . ?
N8 C26 C29 C25 0.9(4) . . . . ?
N9 Co1 C1U N11 134.33(19) . . . . ?
N9 Co1 C1U N6 -40.54(19) . . . . ?
N9 C1T C20 C2D 2.0(4) . . . . ?
N9 C21 C27 C2D -0.2(4) . . . . ?
N10 Co1 C1U N11 -143.42(19) . . . . ?
N10 Co1 C1U N6 41.71(19) . . . . ?
N10 C1P C28 C1W -0.1(3) . . . . ?
N10 C1X C2A C1W 1.8(3) . . . . ?
N11 C2 C26 N8 -58.6(3) . . . . ?
N11 C2 C26 C29 128.6(2) . . . . ?
C1P N10 C1X C1R 169.84(18) . . . . ?
C1P N10 C1X C2A -2.3(3) . . . . ?
N12 Co1 C1U N11 38.45(19) . . . . ?
N12 Co1 C1U N6 -136.42(19) . . . . ?
N12 C1V C2E C2B -1.8(4) . . . . ?
N12 C22 C2 N11 60.9(3) . . . . ?
N12 C22 C2 C26 -57.5(3) . . . . ?
N12 C22 C23 C2B 0.3(4) . . . . ?
C1R N6 C1U Co1 -0.7(3) . . . . ?
C1R N6 C1U N11 -176.36(17) . . . . ?
C1R N6 C1Y C24 174.7(2) . . . . ?
C1R C1X C2A C1W -170.0(2) . . . . ?
C1R C21 C27 C2D 176.5(2) . . . . ?
N6 C1R C1X N10 57.7(2) . . . . ?
N6 C1R C1X C2A -130.0(2) . . . . ?
N6 C1R C21 N9 -61.8(2) . . . . ?
N6 C1R C21 C27 121.3(2) . . . . ?
N6 C1Y C24 N11 -0.1(2) . . . . ?
C1T N9 C21 C1R -171.93(19) . . . . ?
C1T N9 C21 C27 5.0(3) . . . . ?
C1T C20 C2D C27 2.9(4) . . . . ?
C1U N11 C2 C22 -60.4(2) . . . . ?
C1U N11 C2 C26 55.4(2) . . . . ?
C1U N11 C24 C1Y -0.6(2) . . . . ?
C1U N6 C1Y C24 0.8(2) . . . . ?
C1V N12 C22 C2 170.4(2) . . . . ?
C1V N12 C22 C23 -3.9(3) . . . . ?
C1X N10 C1P C28 1.4(3) . . . . ?
C1X C1R N6 C1U -56.5(2) . . . . ?
C1X C1R N6 C1Y 129.9(2) . . . . ?
C1X C1R C21 N9 56.2(2) . . . . ?
C1X C1R C21 C27 -120.7(2) . . . . ?
C1Y N6 C1U Co1 174.45(15) . . . . ?
C1Y N6 C1U N11 -1.2(2) . . . . ?
C1Z N8 C26 C2 -171.27(19) . . . . ?
C1Z N8 C26 C29 1.4(3) . . . . ?
C21 N9 C1T C20 -6.0(3) . . . . ?
C21 C1R N6 C1U 58.9(2) . . . . ?
C21 C1R N6 C1Y -114.7(2) . . . . ?
C21 C1R C1X N10 -59.1(2) . . . . ?
C21 C1R C1X C2A 113.1(2) . . . . ?
C21 C27 C2D C20 -3.7(4) . . . . ?
C22 N12 C1V C2E 4.7(4) . . . . ?
C22 C2 C26 N8 59.1(2) . . . . ?
C22 C2 C26 C29 -113.7(2) . . . . ?
C22 C23 C2B C2E 2.7(4) . . . . ?
C2 N11 C1U Co1 3.6(3) . . . . ?
C2 N11 C1U N6 179.28(17) . . . . ?
C2 N11 C24 C1Y -178.3(2) . . . . ?
C2 C22 C23 C2B -173.8(2) . . . . ?
C2 C26 C29 C25 173.3(2) . . . . ?
C23 C22 C2 N11 -124.7(2) . . . . ?
C23 C22 C2 C26 116.9(2) . . . . ?
C23 C2B C2E C1V -2.0(4) . . . . ?
C24 N11 C1U Co1 -174.54(16) . . . . ?
C24 N11 C1U N6 1.1(2) . . . . ?
C24 N11 C2 C22 117.1(3) . . . . ?
C24 N11 C2 C26 -127.0(2) . . . . ?
C26 N8 C1Z C2C -2.7(3) . . . . ?
C28 C1W C2A C1X -0.4(3) . . . . ?
C29 C25 C2C C1Z 0.8(4) . . . . ?
C2A C1W C28 C1P -0.4(3) . . . . ?
C2C C25 C29 C26 -2.0(4) . . . . ?
