# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_1776
_database_code_depnum_ccdc_archive 'CCDC 2448993'
loop_
_audit_author_name
_audit_author_address
'Artem Mikhailov'
;University of Lorraine
France
;
_audit_update_record             
;
2025-05-06 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;
_audit_creation_date             2025-05-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H8 Co F12 N3 O3'
_chemical_formula_sum            'C18 H8 Co F12 N3 O3'
_chemical_formula_weight         601.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         C17H8CoF12N4O3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4918(4)
_cell_length_b                   8.7777(4)
_cell_length_c                   13.2804(6)
_cell_angle_alpha                94.784(4)
_cell_angle_beta                 90.250(4)
_cell_angle_gamma                93.681(4)
_cell_volume                     984.37(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8587
_cell_measurement_temperature    5
_cell_measurement_theta_max      32.1760
_cell_measurement_theta_min      2.6240
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -19 0.0510
0 1 19 0.0948
11 2 4 0.0352
-12 3 -3 0.1294
2 -12 -1 0.1134
-2 12 1 0.1301

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0474 -0.0466 -18.9514 -0.5114 0.8352 -0.2706
-0.0220 1.0400 18.9387 0.4654 -0.8502 0.3354
11.0255 1.6716 4.0584 0.5446 0.2904 0.7495
-11.8994 3.3274 -3.1332 -0.7960 -0.4543 -0.4628
1.6944 -11.9824 -0.8275 0.6218 0.3139 -0.6886
-1.6944 11.9824 0.8275 -0.6218 -0.3139 0.6886

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20274
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.488
_diffrn_reflns_theta_min         2.333
_diffrn_ambient_temperature      5
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4508
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  56.00   1.00   15.00    --  -18.60  37.00  30.00   99
  2  ω    -10.00  93.00   1.00   15.00    --   19.85  67.00 -91.47  103
  3  ω     -8.00  93.00   1.00   15.00    --   19.85  57.00 -30.00  101
  4  ω     -4.00  94.00   1.00   15.00    --   19.85  37.00 120.00   98
  5  ω     -8.00  93.00   1.00   15.00    --   19.85  57.00-180.00  101
  6  ω    -11.00  94.00   1.00   15.00    --   19.85  70.00  82.69  105
  7  ω    -50.00  48.00   1.00   15.00    --  -18.60  70.00 166.97   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0465291000
_diffrn_orient_matrix_UB_12      -0.0471925000
_diffrn_orient_matrix_UB_13      0.0272174000
_diffrn_orient_matrix_UB_21      0.0450510000
_diffrn_orient_matrix_UB_22      -0.0167918000
_diffrn_orient_matrix_UB_23      -0.0439181000
_diffrn_orient_matrix_UB_31      0.0530271000
_diffrn_orient_matrix_UB_32      0.0639858000
_diffrn_orient_matrix_UB_33      0.0142560000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5153
_reflns_number_total             6425
_reflns_odcompleteness_completeness 99.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.070
_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)+(0.0384P)²+0.9201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C11(H11), C12(H12), C15(H15), C8(H8), C7(H7), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.27812(3) 0.57075(3) 0.24567(2) 0.00769(7) Uani 1 1 d . . . . .
F8 F 0.16652(14) 1.06562(13) 0.09392(9) 0.0113(2) Uani 1 1 d . . . . .
F6 F 0.06657(14) 1.09861(13) 0.28152(9) 0.0110(2) Uani 1 1 d . . . . .
F12 F 0.43881(14) 0.86428(13) 0.30630(8) 0.0105(2) Uani 1 1 d . . . . .
F1 F -0.04266(14) 0.66617(13) 0.12249(8) 0.0104(2) Uani 1 1 d . . . . .
F3 F -0.11276(13) 0.90005(13) 0.14988(8) 0.0109(2) Uani 1 1 d . . . . .
F10 F 0.39054(14) 1.07627(13) 0.24146(9) 0.0111(2) Uani 1 1 d . . . . .
F11 F 0.52927(13) 0.90903(13) 0.16115(9) 0.0115(2) Uani 1 1 d . . . . .
F9 F 0.34699(13) 0.94181(13) 0.01624(9) 0.0112(2) Uani 1 1 d . . . . .
F4 F -0.04556(14) 0.94390(13) 0.38128(9) 0.0111(2) Uani 1 1 d . . . . .
F2 F -0.16397(13) 0.73408(13) 0.25791(9) 0.0112(2) Uani 1 1 d . . . . .
F5 F 0.20412(14) 0.99440(13) 0.39087(8) 0.0111(2) Uani 1 1 d . . . . .
F7 F 0.10930(13) 0.84572(13) 0.01209(8) 0.0098(2) Uani 1 1 d . . . . .
O2 O 0.13957(16) 0.70718(15) 0.30572(10) 0.0087(3) Uani 1 1 d . . . . .
O3 O 0.28808(16) 0.69514(15) 0.13758(10) 0.0088(3) Uani 1 1 d . . . . .
O1 O 0.16674(18) 0.39210(16) 0.08868(11) 0.0138(3) Uani 1 1 d . . . . .
N2 N 0.29113(19) 0.46211(18) 0.36725(12) 0.0089(3) Uani 1 1 d . . . . .
N3 N 0.47608(19) 0.47995(18) 0.21416(12) 0.0086(3) Uani 1 1 d . . . . .
N1 N 0.1560(2) 0.41795(18) 0.17545(13) 0.0105(3) Uani 1 1 d . . . . .
C13 C 0.6631(2) 0.3143(2) 0.28092(14) 0.0089(3) Uani 1 1 d . . . . .
C14 C 0.7519(2) 0.3221(2) 0.19172(14) 0.0098(3) Uani 1 1 d . . . . .
H14 H 0.845219 0.268407 0.183044 0.012 Uiso 1 1 calc R U . . .
C17 C 0.5256(2) 0.3933(2) 0.28711(14) 0.0084(3) Uani 1 1 d . . . . .
C16 C 0.5641(2) 0.4895(2) 0.13159(14) 0.0099(3) Uani 1 1 d . . . . .
H16 H 0.533181 0.552430 0.081114 0.012 Uiso 1 1 calc R U . . .
C11 C 0.6059(2) 0.2198(2) 0.44608(15) 0.0105(3) Uani 1 1 d . . . . .
H11 H 0.635070 0.162661 0.500112 0.013 Uiso 1 1 calc R U . . .
C12 C 0.7019(2) 0.2279(2) 0.36441(14) 0.0102(3) Uani 1 1 d . . . . .
H12 H 0.796397 0.175475 0.362422 0.012 Uiso 1 1 calc R U . . .
C10 C 0.4609(2) 0.2968(2) 0.45162(14) 0.0089(3) Uani 1 1 d . . . . .
C15 C 0.7012(2) 0.4088(2) 0.11722(14) 0.0101(3) Uani 1 1 d . . . . .
H15 H 0.758937 0.414020 0.056340 0.012 Uiso 1 1 calc R U . . .
C5 C 0.2171(2) 0.9253(2) 0.07186(14) 0.0086(3) Uani 1 1 d . . . . .
C18 C 0.4241(2) 0.3838(2) 0.37163(14) 0.0086(3) Uani 1 1 d . . . . .
C6 C 0.4030(2) 0.9254(2) 0.21931(14) 0.0090(3) Uani 1 1 d . . . . .
C8 C 0.2156(2) 0.3711(2) 0.52580(15) 0.0109(3) Uani 1 1 d . . . . .
H8 H 0.140348 0.367759 0.578421 0.013 Uiso 1 1 calc R U . . .
C3 C 0.0842(2) 0.9674(2) 0.32502(14) 0.0094(3) Uani 1 1 d . . . . .
C1 C 0.1082(2) 0.8259(2) 0.24838(14) 0.0082(3) Uani 1 1 d . . . . .
C7 C 0.1903(2) 0.4570(2) 0.44323(15) 0.0111(4) Uani 1 1 d . . . . .
H7 H 0.098375 0.513039 0.441703 0.013 Uiso 1 1 calc R U . . .
C2 C -0.0537(2) 0.7825(2) 0.19289(14) 0.0086(3) Uani 1 1 d . . . . .
C9 C 0.3503(2) 0.2916(2) 0.53019(14) 0.0106(3) Uani 1 1 d . . . . .
H9 H 0.368291 0.233631 0.585961 0.013 Uiso 1 1 calc R U . . .
C4 C 0.2511(2) 0.8419(2) 0.16867(14) 0.0078(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O2 1.8666(13) . ?
Co1 O3 1.8736(13) . ?
Co1 N2 1.9488(16) . ?
Co1 N3 1.9388(16) . ?
Co1 N1 1.8299(17) . ?
F8 C5 1.340(2) . ?
F6 C3 1.347(2) . ?
F12 C6 1.355(2) . ?
F1 C2 1.334(2) . ?
F3 C2 1.344(2) . ?
F10 C6 1.344(2) . ?
F11 C6 1.332(2) . ?
F9 C5 1.337(2) . ?
F4 C3 1.348(2) . ?
F2 C2 1.349(2) . ?
F5 C3 1.336(2) . ?
F7 C5 1.332(2) . ?
O2 C1 1.379(2) . ?
O3 C4 1.376(2) . ?
O1 N1 1.161(2) . ?
N2 C18 1.362(2) . ?
N2 C7 1.328(2) . ?
N3 C17 1.362(2) . ?
N3 C16 1.335(2) . ?
C13 C14 1.411(3) . ?
C13 C17 1.395(3) . ?
C13 C12 1.443(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(3) . ?
C17 C18 1.423(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.407(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.363(3) . ?
C11 C10 1.442(3) . ?
C12 H12 0.9500 . ?
C10 C18 1.404(3) . ?
C10 C9 1.408(3) . ?
C15 H15 0.9500 . ?
C5 C4 1.567(3) . ?
C6 C4 1.563(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.405(3) . ?
C8 C9 1.381(3) . ?
C3 C1 1.563(3) . ?
C1 C2 1.567(3) . ?
C1 C4 1.621(3) . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?

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
O2 Co1 O3 86.69(6) . . ?
O2 Co1 N2 92.44(6) . . ?
O2 Co1 N3 158.57(7) . . ?
O3 Co1 N2 171.74(7) . . ?
O3 Co1 N3 94.54(6) . . ?
N3 Co1 N2 83.30(7) . . ?
N1 Co1 O2 106.50(7) . . ?
N1 Co1 O3 93.60(7) . . ?
N1 Co1 N2 94.52(7) . . ?
N1 Co1 N3 94.79(7) . . ?
C1 O2 Co1 114.24(11) . . ?
C4 O3 Co1 110.83(11) . . ?
C18 N2 Co1 113.00(12) . . ?
C7 N2 Co1 128.68(13) . . ?
C7 N2 C18 118.32(16) . . ?
C17 N3 Co1 113.28(12) . . ?
C16 N3 Co1 128.67(13) . . ?
C16 N3 C17 118.04(16) . . ?
O1 N1 Co1 121.99(14) . . ?
C14 C13 C12 124.88(17) . . ?
C17 C13 C14 117.13(17) . . ?
C17 C13 C12 117.97(17) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.04(17) . . ?
C15 C14 H14 120.5 . . ?
N3 C17 C13 123.95(17) . . ?
N3 C17 C18 115.27(16) . . ?
C13 C17 C18 120.76(17) . . ?
N3 C16 H16 119.1 . . ?
N3 C16 C15 121.85(17) . . ?
C15 C16 H16 119.1 . . ?
C12 C11 H11 119.5 . . ?
C12 C11 C10 120.95(17) . . ?
C10 C11 H11 119.5 . . ?
C13 C12 H12 119.3 . . ?
C11 C12 C13 121.49(17) . . ?
C11 C12 H12 119.3 . . ?
C18 C10 C11 117.87(17) . . ?
C18 C10 C9 116.35(17) . . ?
C9 C10 C11 125.78(17) . . ?
C14 C15 C16 119.92(17) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
F8 C5 C4 112.55(15) . . ?
F9 C5 F8 107.06(14) . . ?
F9 C5 C4 111.08(15) . . ?
F7 C5 F8 107.91(15) . . ?
F7 C5 F9 106.26(15) . . ?
F7 C5 C4 111.66(15) . . ?
N2 C18 C17 115.14(16) . . ?
N2 C18 C10 123.94(17) . . ?
C10 C18 C17 120.92(17) . . ?
F12 C6 C4 110.97(15) . . ?
F10 C6 F12 107.47(15) . . ?
F10 C6 C4 113.40(15) . . ?
F11 C6 F12 105.25(15) . . ?
F11 C6 F10 107.42(15) . . ?
F11 C6 C4 111.89(15) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C9 C8 C7 119.75(18) . . ?
F6 C3 F4 106.26(14) . . ?
F6 C3 C1 114.17(15) . . ?
F4 C3 C1 111.14(15) . . ?
F5 C3 F6 107.01(15) . . ?
F5 C3 F4 105.66(15) . . ?
F5 C3 C1 112.06(15) . . ?
O2 C1 C3 106.13(14) . . ?
O2 C1 C2 107.52(15) . . ?
O2 C1 C4 107.00(14) . . ?
C3 C1 C2 107.20(15) . . ?
C3 C1 C4 117.11(15) . . ?
C2 C1 C4 111.40(14) . . ?
N2 C7 C8 121.91(18) . . ?
N2 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
F1 C2 F3 108.73(15) . . ?
F1 C2 F2 105.58(14) . . ?
F1 C2 C1 111.44(15) . . ?
F3 C2 F2 106.28(14) . . ?
F3 C2 C1 113.42(15) . . ?
F2 C2 C1 110.96(15) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.71(17) . . ?
C8 C9 H9 120.1 . . ?
O3 C4 C5 107.67(15) . . ?
O3 C4 C6 106.93(15) . . ?
O3 C4 C1 106.41(14) . . ?
C5 C4 C1 116.77(15) . . ?
C6 C4 C5 106.65(14) . . ?
C6 C4 C1 111.95(14) . . ?

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 O2 C1 C3 -146.74(12) . . . . ?
Co1 O2 C1 C2 98.80(14) . . . . ?
Co1 O2 C1 C4 -20.98(17) . . . . ?
Co1 O3 C4 C5 -164.92(11) . . . . ?
Co1 O3 C4 C6 80.79(14) . . . . ?
Co1 O3 C4 C1 -39.01(16) . . . . ?
Co1 N2 C18 C17 -1.1(2) . . . . ?
Co1 N2 C18 C10 179.87(15) . . . . ?
Co1 N2 C7 C8 179.19(15) . . . . ?
Co1 N3 C17 C13 178.87(15) . . . . ?
Co1 N3 C17 C18 0.6(2) . . . . ?
Co1 N3 C16 C15 -176.10(14) . . . . ?
F8 C5 C4 O3 174.66(14) . . . . ?
F8 C5 C4 C6 -70.87(18) . . . . ?
F8 C5 C4 C1 55.1(2) . . . . ?
F6 C3 C1 O2 174.18(15) . . . . ?
F6 C3 C1 C2 -71.15(19) . . . . ?
F6 C3 C1 C4 54.8(2) . . . . ?
F12 C6 C4 O3 -67.25(18) . . . . ?
F12 C6 C4 C5 177.79(14) . . . . ?
F12 C6 C4 C1 48.93(19) . . . . ?
F10 C6 C4 O3 171.68(14) . . . . ?
F10 C6 C4 C5 56.72(19) . . . . ?
F10 C6 C4 C1 -72.14(18) . . . . ?
F11 C6 C4 O3 49.98(19) . . . . ?
F11 C6 C4 C5 -64.98(18) . . . . ?
F11 C6 C4 C1 166.16(14) . . . . ?
F9 C5 C4 O3 -65.32(19) . . . . ?
F9 C5 C4 C6 49.15(19) . . . . ?
F9 C5 C4 C1 175.16(14) . . . . ?
F4 C3 C1 O2 -65.65(19) . . . . ?
F4 C3 C1 C2 49.02(19) . . . . ?
F4 C3 C1 C4 175.01(14) . . . . ?
F5 C3 C1 O2 52.31(19) . . . . ?
F5 C3 C1 C2 166.99(14) . . . . ?
F5 C3 C1 C4 -67.0(2) . . . . ?
F7 C5 C4 O3 53.11(19) . . . . ?
F7 C5 C4 C6 167.57(14) . . . . ?
F7 C5 C4 C1 -66.4(2) . . . . ?
O2 Co1 O3 C4 24.15(12) . . . . ?
O2 Co1 N1 O1 119.68(16) . . . . ?
O2 C1 C2 F1 -68.93(18) . . . . ?
O2 C1 C2 F3 167.98(14) . . . . ?
O2 C1 C2 F2 48.43(19) . . . . ?
O2 C1 C4 O3 38.81(18) . . . . ?
O2 C1 C4 C5 159.00(15) . . . . ?
O2 C1 C4 C6 -77.68(18) . . . . ?
O3 Co1 O2 C1 0.73(12) . . . . ?
O3 Co1 N1 O1 32.07(16) . . . . ?
N2 Co1 O2 C1 172.51(13) . . . . ?
N2 Co1 N1 O1 -146.43(16) . . . . ?
N3 Co1 O2 C1 94.7(2) . . . . ?
N3 Co1 O3 C4 -134.40(12) . . . . ?
N3 Co1 N1 O1 -62.79(16) . . . . ?
N3 C17 C18 N2 0.4(2) . . . . ?
N3 C17 C18 C10 179.40(17) . . . . ?
N3 C16 C15 C14 -2.9(3) . . . . ?
N1 Co1 O2 C1 -92.05(13) . . . . ?
N1 Co1 O3 C4 130.49(12) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C13 C17 C18 N2 -177.98(17) . . . . ?
C13 C17 C18 C10 1.1(3) . . . . ?
C14 C13 C17 N3 -2.1(3) . . . . ?
C14 C13 C17 C18 176.08(17) . . . . ?
C14 C13 C12 C11 -176.70(19) . . . . ?
C17 N3 C16 C15 2.3(3) . . . . ?
C17 C13 C14 C15 1.4(3) . . . . ?
C17 C13 C12 C11 1.6(3) . . . . ?
C16 N3 C17 C13 0.3(3) . . . . ?
C16 N3 C17 C18 -178.03(17) . . . . ?
C11 C10 C18 N2 179.99(17) . . . . ?
C11 C10 C18 C17 1.0(3) . . . . ?
C11 C10 C9 C8 -179.96(19) . . . . ?
C12 C13 C14 C15 179.76(18) . . . . ?
C12 C13 C17 N3 179.45(17) . . . . ?
C12 C13 C17 C18 -2.4(3) . . . . ?
C12 C11 C10 C18 -1.8(3) . . . . ?
C12 C11 C10 C9 177.46(19) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C18 N2 C7 C8 -1.4(3) . . . . ?
C18 C10 C9 C8 -0.7(3) . . . . ?
C3 C1 C2 F1 177.33(14) . . . . ?
C3 C1 C2 F3 54.23(19) . . . . ?
C3 C1 C2 F2 -65.31(18) . . . . ?
C3 C1 C4 O3 157.68(15) . . . . ?
C3 C1 C4 C5 -82.1(2) . . . . ?
C3 C1 C4 C6 41.2(2) . . . . ?
C7 N2 C18 C17 179.38(17) . . . . ?
C7 N2 C18 C10 0.4(3) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C2 C1 C4 O3 -78.44(17) . . . . ?
C2 C1 C4 C5 41.8(2) . . . . ?
C2 C1 C4 C6 165.07(15) . . . . ?
C9 C10 C18 N2 0.7(3) . . . . ?
C9 C10 C18 C17 -178.29(17) . . . . ?
C9 C8 C7 N2 1.4(3) . . . . ?
C4 C1 C2 F1 48.01(19) . . . . ?
C4 C1 C2 F3 -75.09(18) . . . . ?
C4 C1 C2 F2 165.37(14) . . . . ?

_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 1.431
_oxdiff_exptl_absorpt_empirical_full_min 0.782
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_1775
_database_code_depnum_ccdc_archive 'CCDC 2448997'
loop_
_audit_author_name
_audit_author_address
'Artem Mikhailov'
;University of Lorraine
France
;
_audit_update_record             
;
2025-05-06 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;
_audit_creation_date             2025-05-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H8 Co F12 N3 O3'
_chemical_formula_sum            'C18 H8 Co F12 N3 O3'
_chemical_formula_weight         601.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         C18H8CoF12N3O3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5175(3)
_cell_length_b                   8.8128(4)
_cell_length_c                   13.3093(5)
_cell_angle_alpha                94.496(3)
_cell_angle_beta                 90.168(3)
_cell_angle_gamma                93.578(3)
_cell_volume                     993.98(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10378
_cell_measurement_temperature    5.0
_cell_measurement_theta_max      32.6760
_cell_measurement_theta_min      2.2700
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.720
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -19 0.0510
0 1 19 0.0948
11 2 4 0.0352
-12 3 -3 0.1294
2 -12 -1 0.1134
-2 12 1 0.1301

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0203 0.0054 -19.0065 -0.5114 0.8352 -0.2706
0.0204 0.9938 19.0073 0.4654 -0.8502 0.3354
11.0085 1.9956 3.9958 0.5446 0.2904 0.7495
-12.0073 3.0005 -2.9910 -0.7960 -0.4543 -0.4628
1.9984 -11.9910 -1.0106 0.6218 0.3139 -0.6886
-1.9984 11.9910 1.0106 -0.6218 -0.3139 0.6886

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21438
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.865
_diffrn_reflns_theta_min         2.323
_diffrn_ambient_temperature      5.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4508
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  56.00   1.00   15.00    --  -18.60  37.00  30.00   99
  2  ω    -10.00  93.00   1.00   15.00    --   19.85  67.00 -91.47  103
  3  ω     -8.00  93.00   1.00   15.00    --   19.85  57.00 -30.00  101
  4  ω     -4.00  94.00   1.00   15.00    --   19.85  37.00 120.00   98
  5  ω     -8.00  93.00   1.00   15.00    --   19.85  57.00-180.00  101
  6  ω    -11.00  94.00   1.00   15.00    --   19.85  70.00  82.69  105
  7  ω    -50.00  48.00   1.00   15.00    --  -18.60  70.00 166.97   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0480834000
_diffrn_orient_matrix_UB_12      -0.0461041000
_diffrn_orient_matrix_UB_13      0.0268422000
_diffrn_orient_matrix_UB_21      0.0450610000
_diffrn_orient_matrix_UB_22      -0.0149586000
_diffrn_orient_matrix_UB_23      -0.0439968000
_diffrn_orient_matrix_UB_31      0.0511854000
_diffrn_orient_matrix_UB_32      0.0647643000
_diffrn_orient_matrix_UB_33      0.0142028000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5698
_reflns_number_total             6759
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.498
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         6759
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      1.148
_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)+(0.0185P)²+3.5510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1356
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Co1-N1
 1.83 with sigma of 0.002
 O1-N1
 1.161 with sigma of 0.002
 Co1-O1
 2.636 with sigma of 0.004
2. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.0005
Uanis(N1) = Uanis(O1A)
Uanis(O1) = Uanis(N1A)
3. Others
 Sof(N1A)=Sof(O1A)=1-FVAR(1)
 Sof(O1)=Sof(N1)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C11(H11), C12(H12), C15(H15), C8(H8), C7(H7), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.28453(5) 0.57891(5) 0.25035(3) 0.01014(10) Uani 1 1 d D . . . .
F8 F 0.1617(2) 1.06401(19) 0.09318(13) 0.0104(3) Uani 1 1 d . . . . .
F6 F 0.0598(2) 1.09632(19) 0.28045(13) 0.0106(3) Uani 1 1 d . . . . .
F12 F 0.4355(2) 0.8697(2) 0.30769(13) 0.0103(3) Uani 1 1 d . . . . .
F1 F -0.0405(2) 0.6642(2) 0.12354(13) 0.0102(3) Uani 1 1 d . . . . .
F3 F -0.1136(2) 0.8959(2) 0.14797(13) 0.0104(3) Uani 1 1 d . . . . .
F10 F 0.3831(2) 1.07953(19) 0.24199(14) 0.0112(3) Uani 1 1 d . . . . .
F11 F 0.5267(2) 0.9168(2) 0.16315(13) 0.0117(3) Uani 1 1 d . . . . .
F9 F 0.3459(2) 0.9449(2) 0.01735(13) 0.0101(3) Uani 1 1 d . . . . .
F4 F -0.0502(2) 0.9413(2) 0.38072(13) 0.0106(3) Uani 1 1 d . . . . .
F2 F -0.1652(2) 0.7323(2) 0.25719(13) 0.0111(3) Uani 1 1 d . . . . .
F5 F 0.1985(2) 0.9960(2) 0.39053(13) 0.0105(3) Uani 1 1 d . . . . .
F7 F 0.1099(2) 0.84412(19) 0.01219(13) 0.0092(3) Uani 1 1 d . . . . .
O2 O 0.1374(2) 0.7085(2) 0.30672(15) 0.0076(4) Uani 1 1 d . . . . .
O3 O 0.2896(2) 0.6983(2) 0.13978(15) 0.0082(4) Uani 1 1 d . . . . .
O1 O 0.1780(19) 0.4011(16) 0.0927(8) 0.0107(6) Uani 0.24(2) 1 d D U P A 1
N2 N 0.2953(3) 0.4694(3) 0.37097(19) 0.0090(5) Uani 1 1 d . . . . .
N3 N 0.4775(3) 0.4820(3) 0.21613(18) 0.0074(4) Uani 1 1 d . . . . .
N1 N 0.169(2) 0.424(2) 0.1795(8) 0.0110(7) Uani 0.24(2) 1 d D U P A 1
C13 C 0.6584(3) 0.3083(3) 0.2806(2) 0.0090(5) Uani 1 1 d . . . . .
C14 C 0.7460(4) 0.3155(3) 0.1908(2) 0.0106(5) Uani 1 1 d . . . . .
H14 H 0.837329 0.259541 0.181181 0.013 Uiso 1 1 calc R U . . .
C17 C 0.5247(3) 0.3923(3) 0.2884(2) 0.0077(5) Uani 1 1 d . . . . .
C16 C 0.5642(4) 0.4896(3) 0.1332(2) 0.0095(5) Uani 1 1 d . . . . .
H16 H 0.535045 0.554356 0.083393 0.011 Uiso 1 1 calc R U . . .
C11 C 0.5997(4) 0.2136(3) 0.4454(2) 0.0101(5) Uani 1 1 d . . . . .
H11 H 0.627583 0.154998 0.498919 0.012 Uiso 1 1 calc R U . . .
C12 C 0.6945(4) 0.2190(3) 0.3630(2) 0.0115(5) Uani 1 1 d . . . . .
H12 H 0.786136 0.162679 0.359955 0.014 Uiso 1 1 calc R U . . .
C10 C 0.4577(3) 0.2953(3) 0.4527(2) 0.0084(5) Uani 1 1 d . . . . .
C15 C 0.6975(4) 0.4046(3) 0.1173(2) 0.0106(5) Uani 1 1 d . . . . .
H15 H 0.753970 0.408475 0.056040 0.013 Uiso 1 1 calc R U . . .
C5 C 0.2149(3) 0.9257(3) 0.0720(2) 0.0071(5) Uani 1 1 d . . . . .
C18 C 0.4238(3) 0.3849(3) 0.3732(2) 0.0080(5) Uani 1 1 d . . . . .
C6 C 0.3992(3) 0.9298(3) 0.2206(2) 0.0085(5) Uani 1 1 d . . . . .
C8 C 0.2192(4) 0.3789(3) 0.5295(2) 0.0111(5) Uani 1 1 d . . . . .
H8 H 0.144733 0.377477 0.582472 0.013 Uiso 1 1 calc R U . . .
C3 C 0.0797(3) 0.9668(3) 0.3247(2) 0.0083(5) Uani 1 1 d . . . . .
C1 C 0.1060(3) 0.8263(3) 0.2491(2) 0.0067(5) Uani 1 1 d . . . . .
C7 C 0.1968(4) 0.4675(3) 0.4481(2) 0.0116(5) Uani 1 1 d . . . . .
H7 H 0.108322 0.527984 0.448132 0.014 Uiso 1 1 calc R U . . .
C2 C -0.0536(3) 0.7804(3) 0.1929(2) 0.0077(5) Uani 1 1 d . . . . .
C9 C 0.3501(3) 0.2935(3) 0.5326(2) 0.0096(5) Uani 1 1 d . . . . .
H9 H 0.366894 0.234429 0.587985 0.012 Uiso 1 1 calc R U . . .
C4 C 0.2499(3) 0.8439(3) 0.1693(2) 0.0072(5) Uani 1 1 d . . . . .
N1A N 0.1573(8) 0.3857(8) 0.0899(4) 0.0107(6) Uani 0.76(2) 1 d . . P A 2
O1A O 0.1491(7) 0.4153(7) 0.1763(3) 0.0110(7) Uani 0.76(2) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O2 1.867(2) . ?
Co1 O3 1.874(2) . ?
Co1 N2 1.941(2) . ?
Co1 N3 1.938(2) . ?
Co1 N1 1.831(2) . ?
Co1 O1A 1.986(5) . ?
F8 C5 1.337(3) . ?
F6 C3 1.344(3) . ?
F12 C6 1.354(3) . ?
F1 C2 1.335(3) . ?
F3 C2 1.347(3) . ?
F10 C6 1.344(3) . ?
F11 C6 1.336(3) . ?
F9 C5 1.343(3) . ?
F4 C3 1.353(3) . ?
F2 C2 1.351(3) . ?
F5 C3 1.335(3) . ?
F7 C5 1.333(3) . ?
O2 C1 1.377(3) . ?
O3 C4 1.375(3) . ?
O1 N1 1.161(2) . ?
N2 C18 1.364(4) . ?
N2 C7 1.328(4) . ?
N3 C17 1.367(4) . ?
N3 C16 1.333(4) . ?
C13 C14 1.415(4) . ?
C13 C17 1.396(4) . ?
C13 C12 1.443(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(4) . ?
C17 C18 1.423(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.406(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.365(4) . ?
C11 C10 1.446(4) . ?
C12 H12 0.9500 . ?
C10 C18 1.408(4) . ?
C10 C9 1.407(4) . ?
C15 H15 0.9500 . ?
C5 C4 1.568(4) . ?
C6 C4 1.566(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.404(4) . ?
C8 C9 1.385(4) . ?
C3 C1 1.561(4) . ?
C1 C2 1.565(4) . ?
C1 C4 1.632(4) . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
N1A O1A 1.163(5) . ?

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
O2 Co1 O3 86.94(9) . . ?
O2 Co1 N2 92.76(9) . . ?
O2 Co1 N3 163.74(10) . . ?
O2 Co1 O1A 102.4(2) . . ?
O3 Co1 N2 174.32(11) . . ?
O3 Co1 N3 95.01(9) . . ?
O3 Co1 O1A 91.96(16) . . ?
N2 Co1 O1A 93.64(17) . . ?
N3 Co1 N2 83.71(10) . . ?
N3 Co1 O1A 93.6(2) . . ?
N1 Co1 O2 105.4(8) . . ?
N1 Co1 O3 91.8(5) . . ?
N1 Co1 N2 93.7(5) . . ?
N1 Co1 N3 90.7(8) . . ?
C1 O2 Co1 114.14(16) . . ?
C4 O3 Co1 110.18(16) . . ?
C18 N2 Co1 112.85(19) . . ?
C7 N2 Co1 128.9(2) . . ?
C7 N2 C18 118.2(3) . . ?
C17 N3 Co1 112.92(18) . . ?
C16 N3 Co1 129.0(2) . . ?
C16 N3 C17 118.1(2) . . ?
O1 N1 Co1 122.4(4) . . ?
C14 C13 C12 125.2(3) . . ?
C17 C13 C14 116.9(3) . . ?
C17 C13 C12 117.9(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.4 . . ?
N3 C17 C13 123.9(3) . . ?
N3 C17 C18 115.2(2) . . ?
C13 C17 C18 120.9(3) . . ?
N3 C16 H16 119.0 . . ?
N3 C16 C15 121.9(3) . . ?
C15 C16 H16 119.0 . . ?
C12 C11 H11 119.4 . . ?
C12 C11 C10 121.3(3) . . ?
C10 C11 H11 119.4 . . ?
C13 C12 H12 119.3 . . ?
C11 C12 C13 121.4(3) . . ?
C11 C12 H12 119.3 . . ?
C18 C10 C11 117.4(3) . . ?
C9 C10 C11 125.6(3) . . ?
C9 C10 C18 117.0(3) . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
F8 C5 F9 106.8(2) . . ?
F8 C5 C4 112.4(2) . . ?
F9 C5 C4 110.8(2) . . ?
F7 C5 F8 108.2(2) . . ?
F7 C5 F9 106.6(2) . . ?
F7 C5 C4 111.8(2) . . ?
N2 C18 C17 115.4(3) . . ?
N2 C18 C10 123.6(3) . . ?
C10 C18 C17 121.0(3) . . ?
F12 C6 C4 111.1(2) . . ?
F10 C6 F12 107.6(2) . . ?
F10 C6 C4 113.3(2) . . ?
F11 C6 F12 105.3(2) . . ?
F11 C6 F10 107.1(2) . . ?
F11 C6 C4 112.0(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.0(3) . . ?
F6 C3 F4 106.3(2) . . ?
F6 C3 C1 114.0(2) . . ?
F4 C3 C1 110.8(2) . . ?
F5 C3 F6 107.1(2) . . ?
F5 C3 F4 105.8(2) . . ?
F5 C3 C1 112.3(2) . . ?
O2 C1 C3 106.2(2) . . ?
O2 C1 C2 107.0(2) . . ?
O2 C1 C4 107.3(2) . . ?
C3 C1 C2 107.7(2) . . ?
C3 C1 C4 117.0(2) . . ?
C2 C1 C4 111.1(2) . . ?
N2 C7 C8 122.1(3) . . ?
N2 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
F1 C2 F3 108.2(2) . . ?
F1 C2 F2 105.6(2) . . ?
F1 C2 C1 111.8(2) . . ?
F3 C2 F2 105.9(2) . . ?
F3 C2 C1 113.5(2) . . ?
F2 C2 C1 111.3(2) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 H9 120.5 . . ?
O3 C4 C5 107.9(2) . . ?
O3 C4 C6 107.0(2) . . ?
O3 C4 C1 106.3(2) . . ?
C5 C4 C1 116.7(2) . . ?
C6 C4 C5 107.0(2) . . ?
C6 C4 C1 111.5(2) . . ?
N1A O1A Co1 123.1(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 O2 C1 C3 -144.14(18) . . . . ?
Co1 O2 C1 C2 101.0(2) . . . . ?
Co1 O2 C1 C4 -18.3(3) . . . . ?
Co1 O3 C4 C5 -166.10(17) . . . . ?
Co1 O3 C4 C6 79.1(2) . . . . ?
Co1 O3 C4 C1 -40.2(2) . . . . ?
Co1 N2 C18 C17 0.0(3) . . . . ?
Co1 N2 C18 C10 -179.9(2) . . . . ?
Co1 N2 C7 C8 178.5(2) . . . . ?
Co1 N3 C17 C13 178.8(2) . . . . ?
Co1 N3 C17 C18 0.9(3) . . . . ?
Co1 N3 C16 C15 -176.2(2) . . . . ?
F8 C5 C4 O3 174.5(2) . . . . ?
F8 C5 C4 C6 -70.6(3) . . . . ?
F8 C5 C4 C1 55.0(3) . . . . ?
F6 C3 C1 O2 174.9(2) . . . . ?
F6 C3 C1 C2 -70.7(3) . . . . ?
F6 C3 C1 C4 55.2(3) . . . . ?
F12 C6 C4 O3 -66.6(3) . . . . ?
F12 C6 C4 C5 178.0(2) . . . . ?
F12 C6 C4 C1 49.3(3) . . . . ?
F10 C6 C4 O3 172.1(2) . . . . ?
F10 C6 C4 C5 56.7(3) . . . . ?
F10 C6 C4 C1 -72.0(3) . . . . ?
F11 C6 C4 O3 50.9(3) . . . . ?
F11 C6 C4 C5 -64.6(3) . . . . ?
F11 C6 C4 C1 166.8(2) . . . . ?
F9 C5 C4 O3 -66.0(3) . . . . ?
F9 C5 C4 C6 48.8(3) . . . . ?
F9 C5 C4 C1 174.5(2) . . . . ?
F4 C3 C1 O2 -65.2(3) . . . . ?
F4 C3 C1 C2 49.2(3) . . . . ?
F4 C3 C1 C4 175.1(2) . . . . ?
F5 C3 C1 O2 52.9(3) . . . . ?
F5 C3 C1 C2 167.3(2) . . . . ?
F5 C3 C1 C4 -66.8(3) . . . . ?
F7 C5 C4 O3 52.7(3) . . . . ?
F7 C5 C4 C6 167.5(2) . . . . ?
F7 C5 C4 C1 -66.8(3) . . . . ?
O2 Co1 O3 C4 26.56(18) . . . . ?
O2 Co1 N1 O1 117(2) . . . . ?
O2 C1 C2 F1 -68.6(3) . . . . ?
O2 C1 C2 F3 168.7(2) . . . . ?
O2 C1 C2 F2 49.3(3) . . . . ?
O2 C1 C4 O3 38.1(3) . . . . ?
O2 C1 C4 C5 158.4(2) . . . . ?
O2 C1 C4 C6 -78.3(3) . . . . ?
O3 Co1 O2 C1 -2.22(19) . . . . ?
O3 Co1 N1 O1 29(2) . . . . ?
N2 Co1 O2 C1 172.1(2) . . . . ?
N2 Co1 N1 O1 -149(2) . . . . ?
N3 Co1 O2 C1 95.2(4) . . . . ?
N3 Co1 O3 C4 -137.25(19) . . . . ?
N3 Co1 N1 O1 -66(2) . . . . ?
N3 C17 C18 N2 -0.6(4) . . . . ?
N3 C17 C18 C10 179.3(3) . . . . ?
N3 C16 C15 C14 -3.1(5) . . . . ?
N1 Co1 O2 C1 -93.3(6) . . . . ?
N1 Co1 O3 C4 131.9(8) . . . . ?
C13 C14 C15 C16 1.4(5) . . . . ?
C13 C17 C18 N2 -178.6(3) . . . . ?
C13 C17 C18 C10 1.3(4) . . . . ?
C14 C13 C17 N3 -1.6(4) . . . . ?
C14 C13 C17 C18 176.2(3) . . . . ?
C14 C13 C12 C11 -177.2(3) . . . . ?
C17 N3 C16 C15 2.2(4) . . . . ?
C17 C13 C14 C15 0.8(4) . . . . ?
C17 C13 C12 C11 1.3(5) . . . . ?
C16 N3 C17 C13 0.1(4) . . . . ?
C16 N3 C17 C18 -177.8(3) . . . . ?
C11 C10 C18 N2 -179.1(3) . . . . ?
C11 C10 C18 C17 1.0(4) . . . . ?
C11 C10 C9 C8 179.5(3) . . . . ?
C12 C13 C14 C15 179.3(3) . . . . ?
C12 C13 C17 N3 179.7(3) . . . . ?
C12 C13 C17 C18 -2.5(4) . . . . ?
C12 C11 C10 C18 -2.2(4) . . . . ?
C12 C11 C10 C9 178.0(3) . . . . ?
C10 C11 C12 C13 1.0(5) . . . . ?
C18 N2 C7 C8 -1.6(5) . . . . ?
C18 C10 C9 C8 -0.4(4) . . . . ?
C3 C1 C2 F1 177.6(2) . . . . ?
C3 C1 C2 F3 54.8(3) . . . . ?
C3 C1 C2 F2 -64.6(3) . . . . ?
C3 C1 C4 O3 157.2(2) . . . . ?
C3 C1 C4 C5 -82.4(3) . . . . ?
C3 C1 C4 C6 40.9(3) . . . . ?
C7 N2 C18 C17 -179.9(3) . . . . ?
C7 N2 C18 C10 0.2(4) . . . . ?
C7 C8 C9 C10 -1.0(5) . . . . ?
C2 C1 C4 O3 -78.6(3) . . . . ?
C2 C1 C4 C5 41.8(3) . . . . ?
C2 C1 C4 C6 165.1(2) . . . . ?
C9 C10 C18 N2 0.8(4) . . . . ?
C9 C10 C18 C17 -179.1(3) . . . . ?
C9 C8 C7 N2 2.0(5) . . . . ?
C4 C1 C2 F1 48.2(3) . . . . ?
C4 C1 C2 F3 -74.6(3) . . . . ?
C4 C1 C2 F2 166.0(2) . . . . ?
O1A Co1 O2 C1 -93.6(2) . . . . ?
O1A Co1 O3 C4 128.9(2) . . . . ?

_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 1.495
_oxdiff_exptl_absorpt_empirical_full_min 0.737
