# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2223471'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2023-01-15 deposited with the CCDC.	2023-05-04 downloaded from the CCDC.
;
_audit_creation_date             2022-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C24 H20 Co F12 N2 O4'
_chemical_formula_sum            'C24 H20 Co F12 N2 O4'
_chemical_formula_weight         687.351
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co -2.41082 3.56702 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03257 0.01839 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   8.0773(3)
_cell_length_b                   26.4017(12)
_cell_length_c                   19.7244(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.742(3)
_cell_angle_gamma                90
_cell_volume                     4132.6(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    19010
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      71.53
_cell_measurement_theta_min      2.83
_exptl_absorpt_coefficient_mu    5.969
_exptl_absorpt_correction_T_max  0.1324
_exptl_absorpt_correction_T_min  0.0422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       block
_exptl_crystal_F_000             2066.933
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.9936
_diffrn_reflns_Laue_measured_fraction_max 0.9772
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            47313
_diffrn_reflns_point_group_measured_fraction_full 0.9936
_diffrn_reflns_point_group_measured_fraction_max 0.9772
_diffrn_reflns_theta_full        67.6859
_diffrn_reflns_theta_max         71.84
_diffrn_reflns_theta_min         2.83
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.9936
_diffrn_measured_fraction_theta_max 0.9772
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              32
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                5087
_reflns_number_total             7914
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.5939
_refine_diff_density_min         -0.5795
_refine_diff_density_rms         0.1479
_refine_ls_d_res_high            0.8114
_refine_ls_d_res_low             15.6222
_refine_ls_goodness_of_fit_ref   1.0361
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     703
_refine_ls_number_reflns         7914
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.0338
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0943
_refine_special_details          
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         PBE0
   BASIS SET:      def2-SVP
   CHARGE:         0
   MULTIPLICITY:   4
   DATE:           2022-12-03_11-46-56
;
_olex2_refinement_description    
;
1. Restrained distances
 C36-H36A = C36-H36B = C36-H36C
 1.077 with sigma of 0.02
 C29-H29A = C29-H29B = C29-H29C
 1.077 with sigma of 0.02
 C12-H12A = C12-H12B = C12-H12C
 1.077 with sigma of 0.02
 C11-H11A = C11-H11B
 1.092 with sigma of 0.02
 C35-H35A = C35-H35B
 1.092 with sigma of 0.02
 C28-H28A = C28-H28B
 1.092 with sigma of 0.02
 C3-H3
 1.083 with sigma of 0.02
 C6-H6
 1.083 with sigma of 0.02
 C9-H9
 1.083 with sigma of 0.02
 C10-H10
 1.083 with sigma of 0.02
 H15-C15
 1.083 with sigma of 0.02
 C20-H20
 1.083 with sigma of 0.02
 C23-H23
 1.083 with sigma of 0.02
 C24-H24
 1.083 with sigma of 0.02
 C26-H26
 1.083 with sigma of 0.02
 C27-H27
 1.083 with sigma of 0.02
 C30-H30
 1.083 with sigma of 0.02
 C31-H31
 1.083 with sigma of 0.02
 C33-H33
 1.083 with sigma of 0.02
 C34-H34
 1.083 with sigma of 0.02
 H29A-H29B \\sim H29A-H29C \\sim H29B-H29C
 with sigma of 0.04
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.5 0.5 0.0 0.02147(18) Uani 1.000000 2 S T P
F1 F 0.3935(2) 0.44943(8) 0.21668(10) 0.0483(5) Uani 1.000000 1 . . .
F2 F 0.1918(2) 0.41393(7) 0.14729(10) 0.0426(5) Uani 1.000000 1 . . .
F3 F 0.4015(2) 0.37023(8) 0.19715(10) 0.0515(6) Uani 1.000000 1 . . .
F4 F 0.9251(2) 0.37336(7) 0.04514(11) 0.0506(6) Uani 1.000000 1 . . .
F5 F 0.7562(2) 0.34907(6) -0.04484(10) 0.0378(5) Uani 1.000000 1 . . .
F6 F 0.7478(2) 0.31375(7) 0.05146(11) 0.0517(6) Uani 1.000000 1 . . .
O1 O 0.4083(2) 0.46968(7) 0.08165(10) 0.0261(5) Uani 1.000000 1 . . .
O2 O 0.6438(2) 0.43648(7) -0.00336(10) 0.0257(5) Uani 1.000000 1 . . .
N1 N 0.7016(3) 0.53521(9) 0.06912(13) 0.0254(6) Uani 1.000000 1 . . .
C1 C 0.3568(4) 0.41480(13) 0.16781(17) 0.0316(8) Uani 1.000000 1 . . .
C2 C 0.4453(4) 0.42695(12) 0.10718(16) 0.0255(7) Uani 1.000000 1 . . .
C3 C 0.5551(4) 0.39099(12) 0.08826(17) 0.0288(8) Uani 1.000000 1 D . .
H3 H 0.572(4) 0.3555(8) 0.1153(15) 0.043(9) Uiso 1.000000 1 D . .
C4 C 0.6459(3) 0.39899(11) 0.03539(16) 0.0242(7) Uani 1.000000 1 . . .
C5 C 0.7698(4) 0.35760(12) 0.02213(18) 0.0302(8) Uani 1.000000 1 . . .
C6 C 0.6749(4) 0.56621(11) 0.12018(16) 0.0245(7) Uani 1.000000 1 D . .
H6 H 0.547(2) 0.5689(11) 0.1291(16) 0.044(9) Uiso 1.000000 1 D . .
C7 C 0.8044(4) 0.59128(12) 0.16242(17) 0.0288(8) Uani 1.000000 1 . . .
H7 H 0.776(4) 0.6159(11) 0.2040(17) 0.044(9) Uiso 1.000000 1 . . .
C8 C 0.9700(4) 0.58507(12) 0.15308(16) 0.0290(8) Uani 1.000000 1 . . .
C9 C 0.9979(4) 0.55235(12) 0.10131(17) 0.0315(8) Uani 1.000000 1 D . .
H9 H 1.124(3) 0.5474(13) 0.0928(18) 0.064(11) Uiso 1.000000 1 D . .
C10 C 0.8619(4) 0.52869(13) 0.06081(18) 0.0320(8) Uani 1.000000 1 D . .
H10 H 0.874(4) 0.5031(10) 0.0193(13) 0.047(10) Uiso 1.000000 1 D . .
C11 C 1.1130(4) 0.61241(14) 0.19884(19) 0.0373(9) Uani 1.000000 1 D . .
H11A H 1.218(3) 0.6084(12) 0.1733(16) 0.061(11) Uiso 1.000000 1 D . .
H11B H 1.082(4) 0.6523(8) 0.2046(19) 0.074(13) Uiso 1.000000 1 D . .
C12 C 1.1504(5) 0.59003(15) 0.2711(2) 0.0416(9) Uani 1.000000 1 D . .
H12A H 1.195(4) 0.5526(9) 0.265(2) 0.086(14) Uiso 1.000000 1 D . .
H12B H 1.246(3) 0.6121(10) 0.3043(14) 0.048(10) Uiso 1.000000 1 D . .
H12C H 1.041(3) 0.5909(13) 0.2954(16) 0.060(11) Uiso 1.000000 1 D . .
Co2 Co 0.52354(6) 0.660598(16) 0.50415(3) 0.01983(13) Uani 1.000000 1 . . .
F7 F 0.2251(2) 0.52032(6) 0.56054(9) 0.0320(4) Uani 1.000000 1 . . .
F8 F 0.0717(2) 0.54840(7) 0.46757(10) 0.0412(5) Uani 1.000000 1 . . .
F9 F 0.2208(2) 0.48116(6) 0.46504(10) 0.0367(5) Uani 1.000000 1 . . .
F10 F 0.5720(2) 0.60458(7) 0.28661(9) 0.0411(5) Uani 1.000000 1 . . .
F11 F 0.7852(2) 0.56695(6) 0.34650(9) 0.0347(5) Uani 1.000000 1 . . .
F12 F 0.5603(2) 0.52506(7) 0.30712(9) 0.0399(5) Uani 1.000000 1 . . .
F13 F 0.4483(2) 0.72823(7) 0.71519(10) 0.0451(5) Uani 1.000000 1 . . .
F14 F 0.2395(2) 0.76158(7) 0.64674(9) 0.0370(5) Uani 1.000000 1 . . .
F15 F 0.4584(2) 0.80616(7) 0.68617(10) 0.0443(5) Uani 1.000000 1 . . .
F16 F 0.7705(2) 0.80544(7) 0.43033(10) 0.0427(5) Uani 1.000000 1 . . .
F17 F 0.9500(2) 0.78228(7) 0.51826(12) 0.0530(6) Uani 1.000000 1 . . .
F18 F 0.7889(2) 0.84592(7) 0.52452(10) 0.0472(5) Uani 1.000000 1 . . .
O3 O 0.3934(2) 0.59714(7) 0.52184(10) 0.0225(5) Uani 1.000000 1 . . .
O4 O 0.6144(2) 0.62316(7) 0.42742(10) 0.0246(5) Uani 1.000000 1 . . .
O5 O 0.4326(2) 0.69984(7) 0.57984(10) 0.0258(5) Uani 1.000000 1 . . .
O6 O 0.6504(2) 0.72375(7) 0.48335(10) 0.0235(5) Uani 1.000000 1 . . .
N2 N 0.3082(3) 0.68385(9) 0.42865(13) 0.0242(6) Uani 1.000000 1 . . .
N3 N 0.7384(3) 0.63745(9) 0.57885(13) 0.0233(6) Uani 1.000000 1 . . .
C13 C 0.2188(4) 0.52679(11) 0.49335(17) 0.0254(7) Uani 1.000000 1 . . .
C14 C 0.3622(3) 0.56162(11) 0.47994(16) 0.0218(7) Uani 1.000000 1 . . .
C15 C 0.4328(4) 0.55100(11) 0.42177(16) 0.0236(7) Uani 1.000000 1 D . .
H15 H 0.399(4) 0.5167(9) 0.3921(15) 0.043(9) Uiso 1.000000 1 D . .
C16 C 0.5528(3) 0.58282(11) 0.40039(15) 0.0224(7) Uani 1.000000 1 . . .
C17 C 0.6184(4) 0.56886(12) 0.33465(17) 0.0274(7) Uani 1.000000 1 . . .
C18 C 0.4066(4) 0.76045(12) 0.66291(17) 0.0310(8) Uani 1.000000 1 . . .
C19 C 0.4830(4) 0.74286(11) 0.60100(16) 0.0243(7) Uani 1.000000 1 . . .
C20 C 0.5961(4) 0.77520(11) 0.57608(17) 0.0275(7) Uani 1.000000 1 D . .
H20 H 0.616(4) 0.8113(8) 0.6007(15) 0.048(10) Uiso 1.000000 1 D . .
C21 C 0.6686(4) 0.76281(11) 0.51961(16) 0.0242(7) Uani 1.000000 1 . . .
C22 C 0.7961(4) 0.80020(12) 0.49803(19) 0.0300(8) Uani 1.000000 1 . . .
C23 C 0.3255(4) 0.70991(12) 0.37228(17) 0.0284(8) Uani 1.000000 1 D . .
H23 H 0.457(2) 0.7142(11) 0.3666(16) 0.044(9) Uiso 1.000000 1 D . .
C24 C 0.1891(4) 0.72773(12) 0.32497(17) 0.0327(8) Uani 1.000000 1 D . .
H24 H 0.214(3) 0.7471(10) 0.2807(11) 0.039(9) Uiso 1.000000 1 D . .
C25 C 0.0253(4) 0.71802(11) 0.33447(17) 0.0292(8) Uani 1.000000 1 . . .
C26 C 0.0084(4) 0.69053(12) 0.39285(17) 0.0296(8) Uani 1.000000 1 D . .
H26 H -0.114(3) 0.6808(12) 0.4027(16) 0.052(10) Uiso 1.000000 1 D . .
C27 C 0.1509(4) 0.67473(12) 0.43816(17) 0.0284(7) Uani 1.000000 1 D . .
H27 H 0.137(4) 0.6521(10) 0.4815(12) 0.044(9) Uiso 1.000000 1 D . .
C28 C -0.1282(5) 0.73664(14) 0.2849(2) 0.0421(9) Uani 1.000000 1 D . .
H28A H -0.149(5) 0.7061(13) 0.2465(18) 0.109(17) Uiso 1.000000 1 D . .
H28B H -0.233(4) 0.7347(16) 0.3123(19) 0.098(15) Uiso 1.000000 1 D . .
C29 C -0.1063(6) 0.7849(2) 0.2491(3) 0.0753(16) Uani 1.000000 1 D . .
H29A H -0.011(5) 0.782(2) 0.218(2) 0.17(3) Uiso 1.000000 1 D . .
H29B H -0.224(3) 0.7942(13) 0.2159(16) 0.075(12) Uiso 1.000000 1 D . .
H29C H -0.078(7) 0.808(2) 0.294(2) 0.22(4) Uiso 1.000000 1 D . .
C30 C 0.7242(4) 0.60689(11) 0.63123(16) 0.0260(7) Uani 1.000000 1 D . .
H30 H 0.597(2) 0.5980(11) 0.6387(16) 0.045(9) Uiso 1.000000 1 D . .
C31 C 0.8620(4) 0.58774(11) 0.67699(16) 0.0253(7) Uani 1.000000 1 D . .
H31 H 0.837(4) 0.5637(11) 0.7176(13) 0.056(11) Uiso 1.000000 1 D . .
C32 C 1.0245(4) 0.60074(11) 0.66884(15) 0.0239(7) Uani 1.000000 1 . . .
C33 C 1.0390(4) 0.63286(11) 0.61442(16) 0.0272(7) Uani 1.000000 1 D . .
H33 H 1.158(3) 0.6453(11) 0.6054(15) 0.043(9) Uiso 1.000000 1 D . .
C34 C 0.8957(4) 0.65001(12) 0.57110(17) 0.0282(7) Uani 1.000000 1 D . .
H34 H 0.900(4) 0.6747(10) 0.5280(12) 0.043(9) Uiso 1.000000 1 D . .
C35 C 1.1807(4) 0.58223(13) 0.71637(18) 0.0337(8) Uani 1.000000 1 D . .
H35A H 1.270(3) 0.5679(11) 0.6864(15) 0.055(10) Uiso 1.000000 1 D . .
H35B H 1.239(4) 0.6154(10) 0.7440(18) 0.086(14) Uiso 1.000000 1 D . .
C36 C 1.1538(5) 0.54127(14) 0.7671(2) 0.0383(9) Uani 1.000000 1 D . .
H36A H 1.094(4) 0.5083(9) 0.7399(17) 0.064(12) Uiso 1.000000 1 D . .
H36B H 1.278(3) 0.5287(12) 0.7914(17) 0.061(11) Uiso 1.000000 1 D . .
H36C H 1.079(3) 0.5555(11) 0.8028(14) 0.053(10) Uiso 1.000000 1 D . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.056(2) . ?
Co1 O1 2.056(2) 3_665 ?
Co1 O2 2.0481(18) . ?
Co1 O2 2.0481(18) 3_665 ?
Co1 N1 2.132(2) . ?
Co1 N1 2.132(2) 3_665 ?
F1 C1 1.321(4) . ?
F2 C1 1.319(3) . ?
F3 C1 1.331(4) . ?
F4 C5 1.319(3) . ?
F5 C5 1.324(4) . ?
F6 C5 1.321(4) . ?
O1 C2 1.249(3) . ?
O2 C4 1.249(3) . ?
N1 C6 1.346(4) . ?
N1 C10 1.346(4) . ?
C1 C2 1.537(4) . ?
C2 C3 1.397(4) . ?
C3 H3 1.073(17) . ?
C3 C4 1.398(4) . ?
C4 C5 1.537(4) . ?
C6 H6 1.086(17) . ?
C6 C7 1.379(4) . ?
C7 H7 1.10(3) . ?
C7 C8 1.393(4) . ?
C8 C9 1.388(4) . ?
C8 C11 1.510(4) . ?
C9 H9 1.069(17) . ?
C9 C10 1.381(4) . ?
C10 H10 1.079(17) . ?
C11 H11A 1.072(17) . ?
C11 H11B 1.094(17) . ?
C11 C12 1.521(5) . ?
C12 H12A 1.068(18) . ?
C12 H12B 1.084(17) . ?
C12 H12C 1.080(17) . ?
Co2 O3 2.0419(18) . ?
Co2 O4 2.054(2) . ?
Co2 O5 2.062(2) . ?
Co2 O6 2.0387(19) . ?
Co2 N2 2.157(2) . ?
Co2 N3 2.145(2) . ?
F7 C13 1.328(3) . ?
F8 C13 1.331(3) . ?
F9 C13 1.329(3) . ?
F10 C17 1.340(3) . ?
F11 C17 1.324(3) . ?
F12 C17 1.326(3) . ?
F13 C18 1.331(4) . ?
F14 C18 1.328(3) . ?
F15 C18 1.331(3) . ?
F16 C22 1.320(4) . ?
F17 C22 1.320(3) . ?
F18 C22 1.321(3) . ?
O3 C14 1.244(3) . ?
O4 C16 1.252(3) . ?
O5 C19 1.252(3) . ?
O6 C21 1.248(3) . ?
N2 C23 1.337(4) . ?
N2 C27 1.340(3) . ?
N3 C30 1.333(4) . ?
N3 C34 1.350(4) . ?
C13 C14 1.540(4) . ?
C14 C15 1.401(4) . ?
C15 H15 1.083(17) . ?
C15 C16 1.405(4) . ?
C16 C17 1.535(4) . ?
C18 C19 1.539(4) . ?
C19 C20 1.405(4) . ?
C20 H20 1.069(17) . ?
C20 C21 1.391(4) . ?
C21 C22 1.543(4) . ?
C23 H23 1.093(16) . ?
C23 C24 1.386(4) . ?
C24 H24 1.063(17) . ?
C24 C25 1.394(4) . ?
C25 C26 1.389(4) . ?
C25 C28 1.511(4) . ?
C26 H26 1.071(17) . ?
C26 C27 1.383(4) . ?
C27 H27 1.066(17) . ?
C28 H28A 1.098(18) . ?
C28 H28B 1.087(18) . ?
C28 C29 1.481(5) . ?
C29 H29A 1.070(18) . ?
C29 H29B 1.077(17) . ?
C29 H29C 1.059(18) . ?
C30 H30 1.093(17) . ?
C30 C31 1.391(4) . ?
C31 H31 1.071(17) . ?
C31 C32 1.395(4) . ?
C32 C33 1.390(4) . ?
C32 C35 1.506(4) . ?
C33 H33 1.065(16) . ?
C33 C34 1.381(4) . ?
C34 H34 1.076(17) . ?
C35 H35A 1.084(17) . ?
C35 H35B 1.090(18) . ?
C35 C36 1.516(5) . ?
C36 H36A 1.088(17) . ?
C36 H36B 1.080(17) . ?
C36 H36C 1.080(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 180.0 . 3_665 ?
O2 Co1 O1 89.76(8) 3_665 3_665 ?
O2 Co1 O1 90.24(8) 3_665 . ?
O2 Co1 O1 90.24(8) . 3_665 ?
O2 Co1 O1 89.76(8) . . ?
O2 Co1 O2 180.0 . 3_665 ?
N1 Co1 O1 89.28(8) 3_665 . ?
N1 Co1 O1 90.72(8) . . ?
N1 Co1 O1 90.72(8) 3_665 3_665 ?
N1 Co1 O1 89.28(8) . 3_665 ?
N1 Co1 O2 89.57(8) 3_665 . ?
N1 Co1 O2 89.57(8) . 3_665 ?
N1 Co1 O2 90.43(8) 3_665 3_665 ?
N1 Co1 O2 90.43(8) . . ?
N1 Co1 N1 180.0 3_665 . ?
C2 O1 Co1 124.98(19) . 3_665 ?
C4 O2 Co1 124.90(19) . 3_665 ?
C6 N1 Co1 122.27(19) . . ?
C10 N1 Co1 120.2(2) . . ?
C10 N1 C6 117.4(3) . . ?
F2 C1 F1 108.2(3) . . ?
F3 C1 F1 106.8(3) . . ?
F3 C1 F2 107.1(3) . . ?
C2 C1 F1 110.5(3) . . ?
C2 C1 F2 110.8(3) . . ?
C2 C1 F3 113.3(3) . . ?
C1 C2 O1 113.0(3) . . ?
C3 C2 O1 128.5(3) . . ?
C3 C2 C1 118.5(3) . . ?
H3 C3 C2 119.2(17) . . ?
C4 C3 C2 123.0(3) . . ?
C4 C3 H3 117.8(17) . . ?
C3 C4 O2 128.9(3) . . ?
C5 C4 O2 113.2(3) . . ?
C5 C4 C3 117.9(3) . . ?
F5 C5 F4 107.1(3) . . ?
F6 C5 F4 108.8(3) . . ?
F6 C5 F5 107.1(3) . . ?
C4 C5 F4 109.0(3) . . ?
C4 C5 F5 110.8(3) . . ?
C4 C5 F6 113.8(3) . . ?
H6 C6 N1 116.9(16) . . ?
C7 C6 N1 122.3(3) . . ?
C7 C6 H6 120.7(16) . . ?
H7 C7 C6 119.5(15) . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7 120.3(15) . . ?
C9 C8 C7 117.5(3) . . ?
C11 C8 C7 120.7(3) . . ?
C11 C8 C9 121.8(3) . . ?
H9 C9 C8 118.8(19) . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H9 122.1(19) . . ?
C9 C10 N1 123.5(3) . . ?
H10 C10 N1 113.5(16) . . ?
H10 C10 C9 123.1(16) . . ?
H11A C11 C8 104.9(18) . . ?
H11B C11 C8 111.0(19) . . ?
H11B C11 H11A 111(3) . . ?
C12 C11 C8 111.8(3) . . ?
C12 C11 H11A 111.5(19) . . ?
C12 C11 H11B 107(2) . . ?
H12A C12 C11 105(2) . . ?
H12B C12 C11 110.6(17) . . ?
H12B C12 H12A 111(3) . . ?
H12C C12 C11 111.9(19) . . ?
H12C C12 H12A 113(3) . . ?
H12C C12 H12B 106(3) . . ?
O4 Co2 O3 89.83(7) . . ?
O5 Co2 O3 91.40(8) . . ?
O5 Co2 O4 178.57(8) . . ?
O6 Co2 O3 178.24(8) . . ?
O6 Co2 O4 89.04(8) . . ?
O6 Co2 O5 89.72(8) . . ?
N2 Co2 O3 88.68(8) . . ?
N2 Co2 O4 88.91(8) . . ?
N2 Co2 O5 90.38(8) . . ?
N2 Co2 O6 89.96(8) . . ?
N3 Co2 O3 91.44(8) . . ?
N3 Co2 O4 90.84(8) . . ?
N3 Co2 O5 89.86(8) . . ?
N3 Co2 O6 89.92(8) . . ?
N3 Co2 N2 179.72(9) . . ?
C14 O3 Co2 123.49(19) . . ?
C16 O4 Co2 123.71(18) . . ?
C19 O5 Co2 124.06(19) . . ?
C21 O6 Co2 124.76(19) . . ?
C23 N2 Co2 121.7(2) . . ?
C27 N2 Co2 121.0(2) . . ?
C27 N2 C23 117.2(3) . . ?
C30 N3 Co2 122.0(2) . . ?
C34 N3 Co2 120.7(2) . . ?
C34 N3 C30 117.1(3) . . ?
F8 C13 F7 107.6(2) . . ?
F9 C13 F7 107.5(2) . . ?
F9 C13 F8 107.9(2) . . ?
C14 C13 F7 111.0(2) . . ?
C14 C13 F8 109.0(2) . . ?
C14 C13 F9 113.6(2) . . ?
C13 C14 O3 113.7(3) . . ?
C15 C14 O3 129.2(3) . . ?
C15 C14 C13 117.1(3) . . ?
H15 C15 C14 120.7(17) . . ?
C16 C15 C14 122.3(3) . . ?
C16 C15 H15 117.0(17) . . ?
C15 C16 O4 128.5(3) . . ?
C17 C16 O4 113.1(3) . . ?
C17 C16 C15 118.4(3) . . ?
F11 C17 F10 107.1(2) . . ?
F12 C17 F10 107.0(3) . . ?
F12 C17 F11 108.1(2) . . ?
C16 C17 F10 109.5(2) . . ?
C16 C17 F11 111.1(3) . . ?
C16 C17 F12 113.8(2) . . ?
F14 C18 F13 107.4(3) . . ?
F15 C18 F13 107.1(3) . . ?
F15 C18 F14 107.6(2) . . ?
C19 C18 F13 109.9(3) . . ?
C19 C18 F14 110.9(3) . . ?
C19 C18 F15 113.6(3) . . ?
C18 C19 O5 112.6(3) . . ?
C20 C19 O5 128.8(3) . . ?
C20 C19 C18 118.5(3) . . ?
H20 C20 C19 116.0(17) . . ?
C21 C20 C19 122.4(3) . . ?
C21 C20 H20 121.5(17) . . ?
C20 C21 O6 129.2(3) . . ?
C22 C21 O6 112.6(3) . . ?
C22 C21 C20 118.2(3) . . ?
F17 C22 F16 107.7(3) . . ?
F18 C22 F16 107.1(3) . . ?
F18 C22 F17 108.4(3) . . ?
C21 C22 F16 111.1(3) . . ?
C21 C22 F17 109.1(3) . . ?
C21 C22 F18 113.2(3) . . ?
H23 C23 N2 113.2(16) . . ?
C24 C23 N2 122.8(3) . . ?
C24 C23 H23 124.0(17) . . ?
H24 C24 C23 117.8(16) . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 122.0(16) . . ?
C26 C25 C24 116.7(3) . . ?
C28 C25 C24 122.5(3) . . ?
C28 C25 C26 120.7(3) . . ?
H26 C26 C25 120.7(17) . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 119.6(17) . . ?
C26 C27 N2 123.5(3) . . ?
H27 C27 N2 117.1(16) . . ?
H27 C27 C26 119.3(16) . . ?
H28A C28 C25 102(2) . . ?
H28B C28 C25 106(2) . . ?
H28B C28 H28A 106(3) . . ?
C29 C28 C25 115.6(3) . . ?
C29 C28 H28A 109(2) . . ?
C29 C28 H28B 117(2) . . ?
H29A C29 C28 111(3) . . ?
H29B C29 C28 108(2) . . ?
H29B C29 H29A 109(3) . . ?
H29C C29 C28 97(4) . . ?
H29C C29 H29A 117(4) . . ?
H29C C29 H29B 114(3) . . ?
H30 C30 N3 117.0(16) . . ?
C31 C30 N3 123.3(3) . . ?
C31 C30 H30 119.6(16) . . ?
H31 C31 C30 117.4(17) . . ?
C32 C31 C30 119.5(3) . . ?
C32 C31 H31 123.1(17) . . ?
C33 C32 C31 117.1(3) . . ?
C35 C32 C31 123.1(3) . . ?
C35 C32 C33 119.8(3) . . ?
H33 C33 C32 121.8(17) . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 118.5(17) . . ?
C33 C34 N3 123.2(3) . . ?
H34 C34 N3 114.0(16) . . ?
H34 C34 C33 122.8(16) . . ?
H35A C35 C32 109.9(17) . . ?
H35B C35 C32 106(2) . . ?
H35B C35 H35A 106(3) . . ?
C36 C35 C32 115.9(3) . . ?
C36 C35 H35A 107.6(17) . . ?
C36 C35 H35B 110(2) . . ?
H36A C36 C35 111(2) . . ?
H36B C36 C35 106.1(18) . . ?
H36B C36 H36A 105(2) . . ?
H36C C36 C35 110.4(18) . . ?
H36C C36 H36A 110(3) . . ?
H36C C36 H36B 114(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 O1 C2 C1 180.0(2) 3_665 . . . ?
Co1 O1 C2 C1 180.0(2) . . . . ?
Co1 O1 C2 C3 1.0(3) 3_665 . . . ?
Co1 O1 C2 C3 1.0(3) . . . . ?
Co1 O2 C4 C3 0.1(3) . . . . ?
Co1 O2 C4 C3 0.1(3) 3_665 . . . ?
Co1 O2 C4 C5 -178.4(2) 3_665 . . . ?
Co1 O2 C4 C5 -178.4(2) . . . . ?
Co1 N1 C6 C7 -176.2(2) . . . . ?
Co1 N1 C6 C7 -176.2(2) 3_665 . . . ?
Co1 N1 C10 C9 176.6(2) 3_665 . . . ?
Co1 N1 C10 C9 176.6(2) . . . . ?
F1 C1 C2 O1 -57.5(3) . . . . ?
F1 C1 C2 C3 121.6(3) . . . . ?
F2 C1 C2 O1 62.4(3) . . . . ?
F2 C1 C2 C3 -118.5(3) . . . . ?
F3 C1 C2 O1 -177.2(3) . . . . ?
F3 C1 C2 C3 1.9(3) . . . . ?
F4 C5 C4 O2 72.3(3) . . . . ?
F4 C5 C4 C3 -106.4(3) . . . . ?
F5 C5 C4 O2 -45.3(3) . . . . ?
F5 C5 C4 C3 136.0(3) . . . . ?
F6 C5 C4 O2 -166.1(3) . . . . ?
F6 C5 C4 C3 15.2(3) . . . . ?
O1 C2 C3 C4 1.1(4) . . . . ?
O2 C4 C3 C2 -1.7(4) . . . . ?
N1 C6 C7 C8 0.1(4) . . . . ?
N1 C10 C9 C8 -0.7(4) . . . . ?
C1 C2 C3 C4 -177.9(3) . . . . ?
C2 C3 C4 C5 176.8(3) . . . . ?
C6 C7 C8 C9 -1.3(4) . . . . ?
C6 C7 C8 C11 179.8(3) . . . . ?
C7 C8 C9 C10 1.5(4) . . . . ?
C7 C8 C11 C12 72.5(3) . . . . ?
Co2 O3 C14 C13 -161.7(2) . . . . ?
Co2 O3 C14 C15 14.7(2) . . . . ?
Co2 O4 C16 C15 -10.7(2) . . . . ?
Co2 O4 C16 C17 167.7(2) . . . . ?
Co2 O5 C19 C18 -173.9(2) . . . . ?
Co2 O5 C19 C20 5.9(3) . . . . ?
Co2 O6 C21 C20 -7.6(3) . . . . ?
Co2 O6 C21 C22 169.8(2) . . . . ?
Co2 N2 C23 C24 -176.3(2) . . . . ?
Co2 N2 C27 C26 177.4(2) . . . . ?
Co2 N3 C30 C31 174.3(2) . . . . ?
Co2 N3 C34 C33 -174.7(2) . . . . ?
F7 C13 C14 O3 -37.9(3) . . . . ?
F7 C13 C14 C15 145.2(2) . . . . ?
F8 C13 C14 O3 80.4(3) . . . . ?
F8 C13 C14 C15 -96.5(3) . . . . ?
F9 C13 C14 O3 -159.2(3) . . . . ?
F9 C13 C14 C15 23.9(3) . . . . ?
F10 C17 C16 O4 -63.2(3) . . . . ?
F10 C17 C16 C15 115.4(3) . . . . ?
F11 C17 C16 O4 54.8(3) . . . . ?
F11 C17 C16 C15 -126.5(2) . . . . ?
F12 C17 C16 O4 177.1(3) . . . . ?
F12 C17 C16 C15 -4.3(3) . . . . ?
F13 C18 C19 O5 60.0(3) . . . . ?
F13 C18 C19 C20 -119.7(3) . . . . ?
F14 C18 C19 O5 -58.6(3) . . . . ?
F14 C18 C19 C20 121.6(3) . . . . ?
F15 C18 C19 O5 -179.9(3) . . . . ?
F15 C18 C19 C20 0.3(3) . . . . ?
F16 C22 C21 O6 44.9(3) . . . . ?
F16 C22 C21 C20 -137.4(3) . . . . ?
F17 C22 C21 O6 -73.7(3) . . . . ?
F17 C22 C21 C20 104.0(3) . . . . ?
F18 C22 C21 O6 165.4(3) . . . . ?
F18 C22 C21 C20 -16.9(3) . . . . ?
O3 C14 C15 C16 -2.6(4) . . . . ?
O4 C16 C15 C14 0.3(4) . . . . ?
O5 C19 C20 C21 1.5(4) . . . . ?
O6 C21 C20 C19 -0.6(4) . . . . ?
N2 C23 C24 C25 -1.1(4) . . . . ?
N2 C27 C26 C25 -1.0(4) . . . . ?
N3 C30 C31 C32 0.2(4) . . . . ?
N3 C34 C33 C32 0.5(4) . . . . ?
C13 C14 C15 C16 173.7(3) . . . . ?
C14 C15 C16 C17 -178.1(3) . . . . ?
C18 C19 C20 C21 -178.8(3) . . . . ?
C19 C20 C21 C22 -177.9(3) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C23 C24 C25 C28 179.7(3) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C24 C25 C28 C29 -30.7(5) . . . . ?
C30 C31 C32 C33 0.2(3) . . . . ?
C30 C31 C32 C35 179.3(3) . . . . ?
C31 C32 C33 C34 -0.5(3) . . . . ?
C31 C32 C35 C36 9.9(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C3 H3 1 1.0830 0.0200 0.0096
C6 H6 1 1.0830 0.0200 -0.0031
C9 H9 1 1.0830 0.0200 0.0142
C10 H10 1 1.0830 0.0200 0.0037
C11 H11A 1 1.0920 0.0200 0.0203
C11 H11B 1 1.0920 0.0200 -0.0016
C12 H12A 1 1.0770 0.0200 0.0091
C12 H12B 1 1.0770 0.0200 -0.0065
C12 H12C 1 1.0770 0.0200 -0.0029
H15 C15 1 1.0830 0.0200 -0.0002
C20 H20 1 1.0830 0.0200 0.0144
C23 H23 1 1.0830 0.0200 -0.0097
C24 H24 1 1.0830 0.0200 0.0203
C26 H26 1 1.0830 0.0200 0.0116
C27 H27 1 1.0830 0.0200 0.0169
C28 H28A 1 1.0920 0.0200 -0.0064
C28 H28B 1 1.0920 0.0200 0.0051
C29 H29A 1 1.0770 0.0200 0.0071
C29 H29B 1 1.0770 0.0200 -0.0002
C29 H29C 1 1.0770 0.0200 0.0179
C30 H30 1 1.0830 0.0200 -0.0099
C31 H31 1 1.0830 0.0200 0.0121
C33 H33 1 1.0830 0.0200 0.0181
C34 H34 1 1.0830 0.0200 0.0069
C35 H35A 1 1.0920 0.0200 0.0077
C35 H35B 1 1.0920 0.0200 0.0021
C36 H36A 1 1.0770 0.0200 -0.0111
C36 H36B 1 1.0770 0.0200 -0.0028
C36 H36C 1 1.0770 0.0200 -0.0034

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
H29A H29B 1 1
H29A H29C 1 1
H29B H29C 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0400 1.7832 0.0285 0.0381

####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 2236260'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2023-01-15 deposited with the CCDC.	2023-05-04 downloaded from the CCDC.
;
_audit_creation_date             2023-01-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C24 H20 Co F12 N2 O4'
_chemical_formula_sum            'C24 H20 Co F12 N2 O4'
_chemical_formula_weight         687.351
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   7.9911(18)
_cell_length_b                   9.202(2)
_cell_length_c                   20.709(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.335(4)
_cell_angle_gamma                90
_cell_volume                     1498.2(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3240
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.82
_cell_measurement_theta_min      2.43
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0904 before and 0.0378 after correction.
The Ratio of minimum to maximum transmission is 0.9407.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'orangish red'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             691.462
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.9992
_diffrn_reflns_Laue_measured_fraction_max 0.9992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8689
_diffrn_reflns_point_group_measured_fraction_full 0.9992
_diffrn_reflns_point_group_measured_fraction_max 0.9992
_diffrn_reflns_theta_full        25.0244
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.00
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                2017
_reflns_number_total             2643
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 v2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.4161
_refine_diff_density_min         -0.2901
_refine_diff_density_rms         0.0525
_refine_ls_d_res_high            0.8401
_refine_ls_d_res_low             10.1867
_refine_ls_goodness_of_fit_ref   1.0645
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    35
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2643
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.0584
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0864P)²+0.5342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1621
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8-C11 \\sim C8-C11A
 with sigma of 0.02
 C1-F1 \\sim C1-F2 \\sim C1-F3 \\sim C1-F1A \\sim C1-F2A \\sim C1-F3A
 with sigma of 0.02
 C5-F4 \\sim C5-F5 \\sim C5-F6 \\sim C5-F4A \\sim C5-F5A \\sim C5-F6A
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F2-F3 \\sim F1A-F2A \\sim F1A-F3A \\sim F2A-F3A
 with sigma of 0.04
 F4-F5 \\sim F4-F6 \\sim F5-F6 \\sim F4A-F5A \\sim F4A-F6A \\sim F5A-F6A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
Uanis(F1) = Uanis(F1A)
Uanis(F2) = Uanis(F2A)
Uanis(F3) = Uanis(F3A)
Uanis(F4) = Uanis(F4A)
Uanis(F5) = Uanis(F5A)
Uanis(F6) = Uanis(F6A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C11A, C12A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C11, C12}
6. Others
 Sof(C11A)=Sof(H11c)=Sof(H11d)=Sof(C12A)=Sof(H12d)=Sof(H12e)=Sof(H12f)=1-FVAR(1)
 Sof(C11)=Sof(H11a)=Sof(H11b)=Sof(C12)=Sof(H12a)=Sof(H12b)=Sof(H12c)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(3)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(3)
7.a Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C11A(H11c,H11d)
7.b Me refined with riding coordinates:
 C12(H12a,H12b,H12c), C12A(H12d,H12e,H12f)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C9(H9), C10(H10)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Co1 Co 0.5 0.5 0.5 0.0715(3) Uani 1.000000 2 S TU P .
F1 F 0.7801(17) -0.0197(9) 0.5543(7) 0.254(7) Uani 0.672(6) 1 D U . 1
F2 F 0.7543(10) 0.0583(8) 0.4624(4) 0.171(3) Uani 0.672(6) 1 D U . 1
F3 F 0.9314(7) 0.1474(9) 0.5342(6) 0.198(4) Uani 0.672(6) 1 D U . 1
F4 F 0.4202(10) 0.1517(9) 0.6969(4) 0.205(3) Uani 0.859(7) 1 D U . 1
F5 F 0.2024(6) 0.2462(11) 0.6458(3) 0.190(3) Uani 0.859(7) 1 D U . 1
F6 F 0.3834(11) 0.3745(8) 0.7046(3) 0.186(3) Uani 0.859(7) 1 D U . 1
F1A F 0.877(4) 0.133(2) 0.4888(16) 0.254(7) Uani 0.328(6) 1 D U . 2
F2A F 0.875(2) 0.0732(19) 0.5866(7) 0.171(3) Uani 0.328(6) 1 D U . 2
F3A F 0.7003(15) -0.0232(19) 0.5232(13) 0.198(4) Uani 0.328(6) 1 D U . 2
F4A F 0.239(6) 0.350(5) 0.667(2) 0.205(3) Uani 0.141(7) 1 D U . 2
F5A F 0.466(3) 0.257(7) 0.7151(13) 0.190(3) Uani 0.141(7) 1 D U . 2
F6A F 0.297(7) 0.136(3) 0.6510(16) 0.186(3) Uani 0.141(7) 1 D U . 2
O1 O 0.6407(3) 0.3143(3) 0.49686(12) 0.0855(7) Uani 1.000000 1 . U . .
O2 O 0.4003(3) 0.4122(3) 0.57601(12) 0.0868(7) Uani 1.000000 1 . U . .
N1 N 0.7044(3) 0.5888(3) 0.56950(13) 0.0782(8) Uani 1.000000 1 . U . .
C1 C 0.7795(9) 0.0977(7) 0.5255(4) 0.142(2) Uani 1.000000 1 D U . .
C2 C 0.6518(5) 0.2146(4) 0.5376(2) 0.0881(10) Uani 1.000000 1 . U . .
C3 C 0.5675(6) 0.2003(5) 0.5892(2) 0.1079(13) Uani 1.000000 1 . U . .
H3 H 0.5921(6) 0.1193(5) 0.6161(2) 0.1295(16) Uiso 1.000000 1 R . . .
C4 C 0.4496(5) 0.2967(5) 0.60419(18) 0.0888(11) Uani 1.000000 1 . U . .
C5 C 0.3610(8) 0.2655(8) 0.6629(3) 0.1326(19) Uani 1.000000 1 D U . .
C6 C 0.6830(5) 0.6614(5) 0.6220(2) 0.1021(12) Uani 1.000000 1 . U . .
H6 H 0.5727(5) 0.6728(5) 0.6298(2) 0.1226(15) Uiso 1.000000 1 R . . .
C7 C 0.8131(7) 0.7214(7) 0.6660(2) 0.1302(18) Uani 1.000000 1 . U . .
H7 H 0.7900(7) 0.7747(7) 0.7015(2) 0.156(2) Uiso 1.000000 1 R . . .
C8 C 0.9788(6) 0.7023(7) 0.6572(3) 0.1260(17) Uani 1.000000 1 D U . .
C9 C 0.9992(6) 0.6295(7) 0.6035(3) 0.1252(17) Uani 1.000000 1 . U . .
H9 H 1.1082(6) 0.6155(7) 0.5947(3) 0.150(2) Uiso 1.000000 1 R . . .
C10 C 0.8654(5) 0.5761(6) 0.5618(2) 0.1086(14) Uani 1.000000 1 . U . .
H10 H 0.8867(5) 0.5267(6) 0.5249(2) 0.1303(17) Uiso 1.000000 1 R . . .
C11 C 1.1341(12) 0.7534(16) 0.7058(6) 0.194(5) Uani 0.816(15) 1 D U . 1
H11a H 1.1791(12) 0.6696(16) 0.7317(6) 0.232(6) Uiso 0.816(15) 1 R . . 1
H11b H 1.2195(12) 0.7825(16) 0.6805(6) 0.232(6) Uiso 0.816(15) 1 R . . 1
C12 C 1.1209(15) 0.8531(19) 0.7447(8) 0.284(8) Uani 0.816(15) 1 D U . 1
H12a H 1.2298(15) 0.8714(19) 0.7716(8) 0.426(13) Uiso 0.816(15) 1 R . . 1
H12b H 1.0817(15) 0.9394(19) 0.7206(8) 0.426(13) Uiso 0.816(15) 1 R . . 1
H12c H 1.0410(15) 0.8258(19) 0.7721(8) 0.426(13) Uiso 0.816(15) 1 R . . 1
C11A C 1.075(5) 0.836(6) 0.696(3) 0.194(5) Uani 0.184(15) 1 D U . 2
H11c H 1.021(5) 0.926(6) 0.680(3) 0.232(6) Uiso 0.184(15) 1 R . . 2
H11d H 1.066(5) 0.828(6) 0.742(3) 0.232(6) Uiso 0.184(15) 1 R . . 2
C12A C 1.226(6) 0.840(9) 0.692(4) 0.284(8) Uani 0.184(15) 1 D U . 2
H12d H 1.279(6) 0.921(9) 0.716(4) 0.426(13) Uiso 0.184(15) 1 R . . 2
H12e H 1.281(6) 0.752(9) 0.709(4) 0.426(13) Uiso 0.184(15) 1 R . . 2
H12f H 1.235(6) 0.849(9) 0.646(4) 0.426(13) Uiso 0.184(15) 1 R . . 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.053(2) . ?
Co1 O1 2.053(2) 3_666 ?
Co1 O2 2.053(2) 3_666 ?
Co1 O2 2.053(2) . ?
Co1 N1 2.136(3) . ?
Co1 N1 2.136(3) 3_666 ?
F1 C1 1.233(9) . ?
F2 C1 1.335(9) . ?
F3 C1 1.280(10) . ?
F4 C5 1.303(7) . ?
F5 C5 1.265(7) . ?
F6 C5 1.315(8) . ?
F1A C1 1.224(16) . ?
F2A C1 1.375(14) . ?
F3A C1 1.277(16) . ?
F4A C5 1.26(2) . ?
F5A C5 1.25(2) . ?
F6A C5 1.300(19) . ?
O1 C2 1.238(4) . ?
O2 C4 1.242(5) . ?
N1 C6 1.314(5) . ?
N1 C10 1.329(4) . ?
C1 C2 1.534(7) . ?
C2 C3 1.369(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(6) . ?
C4 C5 1.539(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.369(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(7) . ?
C8 C9 1.333(7) . ?
C8 C11 1.525(10) . ?
C8 C11A 1.59(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.342(6) . ?
C10 H10 0.9300 . ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
C11 C12 1.238(13) . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C11A H11c 0.9700 . ?
C11A H11d 0.9700 . ?
C11A C12A 1.228(19) . ?
C12A H12d 0.9600 . ?
C12A H12e 0.9600 . ?
C12A H12f 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 180.0 3_666 . ?
O2 Co1 O1 89.23(10) . . ?
O2 Co1 O1 90.77(10) 3_666 . ?
O2 Co1 O1 89.23(10) 3_666 3_666 ?
O2 Co1 O1 90.77(10) . 3_666 ?
O2 Co1 O2 180.0 . 3_666 ?
N1 Co1 O1 90.99(10) . 3_666 ?
N1 Co1 O1 89.01(10) . . ?
N1 Co1 O1 89.01(10) 3_666 3_666 ?
N1 Co1 O1 90.99(10) 3_666 . ?
N1 Co1 O2 89.37(10) 3_666 3_666 ?
N1 Co1 O2 90.63(10) . 3_666 ?
N1 Co1 O2 89.37(10) . . ?
N1 Co1 O2 90.63(10) 3_666 . ?
N1 Co1 N1 180.0 3_666 . ?
C2 O1 Co1 124.6(2) . 3_666 ?
C4 O2 Co1 124.3(2) . 3_666 ?
C6 N1 Co1 123.7(2) . . ?
C10 N1 Co1 121.6(3) . . ?
C10 N1 C6 114.7(3) . . ?
F2 C1 F1 102.8(9) . . ?
F3 C1 F1 108.9(8) . . ?
F3 C1 F2 102.0(8) . . ?
F1A C1 F1 125.7(9) . . ?
F1A C1 F2 57.7(18) . . ?
F1A C1 F3 45.7(17) . . ?
F2A C1 F1 57.2(8) . . ?
F2A C1 F2 144.8(7) . . ?
F2A C1 F3 64.6(8) . . ?
F2A C1 F1A 107.7(16) . . ?
F3A C1 F1 38.1(10) . . ?
F3A C1 F2 74.9(11) . . ?
F3A C1 F3 140.2(8) . . ?
F3A C1 F1A 124.9(17) . . ?
F3A C1 F2A 94.7(12) . . ?
C2 C1 F1 118.7(8) . . ?
C2 C1 F2 111.2(5) . . ?
C2 C1 F3 111.6(5) . . ?
C2 C1 F1A 115.6(8) . . ?
C2 C1 F2A 103.9(7) . . ?
C2 C1 F3A 106.1(9) . . ?
C1 C2 O1 112.1(4) . . ?
C3 C2 O1 128.2(4) . . ?
C3 C2 C1 119.7(5) . . ?
H3 C3 C2 117.6(2) . . ?
C4 C3 C2 124.7(4) . . ?
C4 C3 H3 117.6(2) . . ?
C3 C4 O2 128.4(4) . . ?
C5 C4 O2 112.3(4) . . ?
C5 C4 C3 119.4(4) . . ?
F5 C5 F4 106.7(6) . . ?
F6 C5 F4 105.3(6) . . ?
F6 C5 F5 107.6(7) . . ?
F4A C5 F4 132.2(14) . . ?
F4A C5 F5 50(3) . . ?
F4A C5 F6 60(3) . . ?
F5A C5 F4 50(3) . . ?
F5A C5 F5 135.7(13) . . ?
F5A C5 F6 59(3) . . ?
F5A C5 F4A 113(3) . . ?
F6A C5 F4 57(2) . . ?
F6A C5 F5 59(2) . . ?
F6A C5 F6 145.6(13) . . ?
F6A C5 F4A 107(2) . . ?
F6A C5 F5A 106(2) . . ?
C4 C5 F4 113.8(6) . . ?
C4 C5 F5 112.6(5) . . ?
C4 C5 F6 110.4(5) . . ?
C4 C5 F4A 113.8(14) . . ?
C4 C5 F5A 111.5(14) . . ?
C4 C5 F6A 103.9(13) . . ?
H6 C6 N1 118.0(2) . . ?
C7 C6 N1 124.0(4) . . ?
C7 C6 H6 118.0(3) . . ?
H7 C7 C6 120.2(3) . . ?
C8 C7 C6 119.6(4) . . ?
C8 C7 H7 120.2(3) . . ?
C9 C8 C7 116.0(4) . . ?
C11 C8 C7 124.1(6) . . ?
C11 C8 C9 119.9(6) . . ?
C11A C8 C7 102.8(17) . . ?
C11A C8 C9 134(2) . . ?
C11A C8 C11 33(2) . . ?
H9 C9 C8 119.4(3) . . ?
C10 C9 C8 121.3(4) . . ?
C10 C9 H9 119.4(3) . . ?
C9 C10 N1 124.5(4) . . ?
H10 C10 N1 117.7(2) . . ?
H10 C10 C9 117.7(3) . . ?
H11a C11 C8 107.3(6) . . ?
H11b C11 C8 107.3(6) . . ?
H11b C11 H11a 106.9 . . ?
C12 C11 C8 120.3(10) . . ?
C12 C11 H11a 107.3(11) . . ?
C12 C11 H11b 107.3(11) . . ?
H12a C12 C11 109.5 . . ?
H12b C12 C11 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C11 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H11c C11A C8 109(2) . . ?
H11d C11A C8 109(3) . . ?
H11d C11A H11c 107.9 . . ?
C12A C11A C8 112(4) . . ?
C12A C11A H11c 109(6) . . ?
C12A C11A H11d 109(5) . . ?
H12d C12A C11A 109.5 . . ?
H12e C12A C11A 109.5 . . ?
H12e C12A H12d 109.5 . . ?
H12f C12A C11A 109.5 . . ?
H12f C12A H12d 109.5 . . ?
H12f C12A H12e 109.5 . . ?

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 O1 C2 C1 -174.6(4) . . . . ?
Co1 O1 C2 C1 -174.6(4) 3_666 . . . ?
Co1 O1 C2 C3 4.9(4) 3_666 . . . ?
Co1 O1 C2 C3 4.9(4) . . . . ?
Co1 O2 C4 C3 -4.8(4) 3_666 . . . ?
Co1 O2 C4 C3 -4.8(4) . . . . ?
Co1 O2 C4 C5 175.2(4) . . . . ?
Co1 O2 C4 C5 175.2(4) 3_666 . . . ?
Co1 N1 C6 C7 -178.5(4) 3_666 . . . ?
Co1 N1 C6 C7 -178.5(4) . . . . ?
Co1 N1 C10 C9 179.8(4) . . . . ?
Co1 N1 C10 C9 179.8(4) 3_666 . . . ?
F1 C1 C2 O1 -166.6(11) . . . . ?
F1 C1 C2 C3 13.8(13) . . . . ?
F2 C1 C2 O1 -47.7(7) . . . . ?
F2 C1 C2 C3 132.8(7) . . . . ?
F3 C1 C2 O1 65.5(9) . . . . ?
F3 C1 C2 C3 -114.0(8) . . . . ?
F4 C5 C4 O2 -174.4(7) . . . . ?
F4 C5 C4 C3 5.6(9) . . . . ?
F5 C5 C4 O2 64.0(8) . . . . ?
F5 C5 C4 C3 -116.0(8) . . . . ?
F6 C5 C4 O2 -56.3(7) . . . . ?
F6 C5 C4 C3 123.7(6) . . . . ?
F1A C1 C2 O1 16(2) . . . . ?
F1A C1 C2 C3 -164(2) . . . . ?
F2A C1 C2 O1 133.4(10) . . . . ?
F2A C1 C2 C3 -46.2(11) . . . . ?
F3A C1 C2 O1 -127.5(13) . . . . ?
F3A C1 C2 C3 53.0(14) . . . . ?
F4A C5 C4 O2 9(4) . . . . ?
F4A C5 C4 C3 -171(3) . . . . ?
F5A C5 C4 O2 -120(3) . . . . ?
F5A C5 C4 C3 60(3) . . . . ?
F6A C5 C4 O2 126(3) . . . . ?
F6A C5 C4 C3 -54(3) . . . . ?
O1 C2 C3 C4 1.4(5) . . . . ?
O2 C4 C3 C2 -1.5(5) . . . . ?
N1 C6 C7 C8 -2.3(6) . . . . ?
N1 C10 C9 C8 -0.4(7) . . . . ?
C1 C2 C3 C4 -179.2(4) . . . . ?
C2 C3 C4 C5 178.6(5) . . . . ?
C6 C7 C8 C9 2.6(7) . . . . ?
C6 C7 C8 C11 -174.8(9) . . . . ?
C6 C7 C8 C11A 157(3) . . . . ?
C7 C8 C9 C10 -1.4(7) . . . . ?
C7 C8 C11 C12 -23.1(13) . . . . ?
C7 C8 C11A C12A -177(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
F1 F2 1 4
F1 F3 1 4
F2 F3 1 4
F4 F5 1 5
F4 F6 1 5
F5 F6 1 5
F1A F2A 1 4
F1A F3A 1 4
F2A F3A 1 4
F4A F5A 1 5
F4A F6A 1 5
F5A F6A 1 5
C1 F1 1 2
C1 F2 1 2
C1 F3 1 2
C1 F1A 1 2
C1 F2A 1 2
C1 F3A 1 2
C5 F4 1 3
C5 F5 1 3
C5 F6 1 3
C5 F4A 1 3
C5 F5A 1 3
C5 F6A 1 3
C8 C11 1 1
C8 C11A 1 1
C11 C12 1 6
C11A C12A 1 6

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.5584 0.0332 0.0332
2 0.0200 1.2871 0.0534 0.0876
3 0.0200 1.2820 0.0253 0.0367
4 0.0400 2.0590 0.0835 0.1583
5 0.0400 2.0700 0.0181 0.0312
6 0.0100 1.2328 0.0049 0.0049

# start Validation Reply Form
_vrf_PLAT230_1c                  
;
PROBLEM: Hirshfeld Test Diff for    C1       --C2       .        8.7 s.u.  
RESPONSE: The -CF3 group containing the C1 atom 
is disordered. The -CF3 group was modeled with only 
one position of the C1 atom. The model -CF3 group with 
two C1/C1a atoms positions was unstable.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2223472'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2023-01-15 deposited with the CCDC.	2023-05-04 downloaded from the CCDC.
;
_audit_creation_date             2022-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C34 H22 Cl2 Co F12 N2 O4'
_chemical_formula_sum            'C34 H22 Cl2 Co F12 N2 O4'
_chemical_formula_weight         880.384
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.1173(9)
_cell_length_b                   14.4277(13)
_cell_length_c                   14.3485(14)
_cell_angle_alpha                90
_cell_angle_beta                 107.966(3)
_cell_angle_gamma                90
_cell_volume                     1795.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.73
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.6466
_exptl_absorpt_correction_T_min  0.5890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0563 before and 0.0408 after correction.
The Ratio of minimum to maximum transmission is 0.9109.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       block
_exptl_crystal_F_000             884.129
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9131
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24070
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9131
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         2.05
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9131
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II Ultra CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -13
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              -8
_reflns_number_gt                4230
_reflns_number_total             5045
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.7641
_refine_diff_density_min         -0.5369
_refine_diff_density_rms         0.0765
_refine_ls_d_res_high            0.6982
_refine_ls_d_res_low             9.9151
_refine_ls_goodness_of_fit_ref   1.0508
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    21
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5045
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.0456
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0115P)²+1.0388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0611
_refine_special_details          
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   High
   METHOD:         PBE0
   BASIS SET:      def2-SVP
   CHARGE:         0
   MULTIPLICITY:   3
   DATE:           2022-12-03_12-18-35
;
_olex2_refinement_description    
;
1. Restrained distances
 C8-H8
 1.083 with sigma of 0.02
 C15-H15
 1.083 with sigma of 0.02
 C11-H11
 1.083 with sigma of 0.02
 C6-H6a = C6-H6b
 1.092 with sigma of 0.02
 C1-H1
 1.083 with sigma of 0.02
 C9-H9
 1.083 with sigma of 0.02
 C2-H2
 1.083 with sigma of 0.02
 C12-H12
 1.083 with sigma of 0.02
 C4-H4
 1.083 with sigma of 0.02
 C5-H5
 1.083 with sigma of 0.02
 C13-F1 \\sim C13-F2 \\sim C13-F3 \\sim C13A-F1A \\sim C13A-F2A \\sim C13A-F3A
\\sim C17-F4 \\sim C17-F5 ~
 C17-F6 \\sim C17A-F4A \\sim C17A-F5A \\sim C17A-F6A
 with sigma of 0.02
 C14-C13 \\sim C14-C13A \\sim C16-C17 \\sim C16-C17A
 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(C17) = Uanis(C17A)
Uanis(C13) = Uanis(C13A)
Uanis(F1) = Uanis(F1A)
Uanis(F2) = Uanis(F2A)
Uanis(F3) = Uanis(F3A)
Uanis(F4) = Uanis(F6A)
Uanis(F5A) = Uanis(F6)
Uanis(F4A) = Uanis(F5)
3. Rigid body (RIGU) restrains
 C17, F5, F6, F4, C13, F3, F2, F1, C17A, F5A, F6A, F4A, C13A, F2A, F3A, F1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C17A)=Sof(F5A)=Sof(F6A)=Sof(F4A)=1-FVAR(1)
 Sof(C17)=Sof(F5)=Sof(F6)=Sof(F4)=FVAR(1)
 Sof(C13A)=Sof(F2A)=Sof(F3A)=Sof(F1A)=1-FVAR(2)
 Sof(C13)=Sof(F3)=Sof(F2)=Sof(F1)=FVAR(2)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Co1 Co 1.0 0.5 0.5 0.01152(6) Uani 1.000000 2 S T P .
Cl1 Cl 0.85310(5) 1.20149(3) 0.36259(3) 0.03622(10) Uani 1.000000 1 . . . .
O1 O 0.89774(10) 0.43424(6) 0.59157(6) 0.01471(17) Uani 1.000000 1 . . . .
O2 O 0.81969(10) 0.45716(6) 0.38164(6) 0.01605(18) Uani 1.000000 1 . . . .
N1 N 0.87029(12) 0.62239(7) 0.50450(7) 0.0140(2) Uani 1.000000 1 . . . .
C3 C 0.69094(14) 0.78076(8) 0.50357(9) 0.0157(2) Uani 1.000000 1 . . . .
C14 C 0.76242(15) 0.40483(9) 0.56494(9) 0.0175(2) Uani 1.000000 1 D . . .
C2 C 0.74177(15) 0.72421(9) 0.58605(9) 0.0177(2) Uani 1.000000 1 D . . .
H2 H 0.7138(16) 0.7392(10) 0.6517(9) 0.0212(3) Uiso 1.000000 1 D . . .
C10 C 0.77400(15) 1.10554(9) 0.40240(10) 0.0202(3) Uani 1.000000 1 . . . .
C4 C 0.73465(16) 0.75607(9) 0.42208(9) 0.0194(3) Uani 1.000000 1 D . . .
H4 H 0.7004(17) 0.7987(10) 0.3569(9) 0.0233(3) Uiso 1.000000 1 D . . .
C1 C 0.83067(15) 0.64662(9) 0.58360(9) 0.0166(2) Uani 1.000000 1 D . . .
H1 H 0.8691(16) 0.6009(9) 0.6459(9) 0.0199(3) Uiso 1.000000 1 D . . .
C7 C 0.65154(14) 0.95039(8) 0.46670(9) 0.0163(2) Uani 1.000000 1 . . . .
C12 C 0.58938(15) 0.98246(9) 0.37107(9) 0.0189(3) Uani 1.000000 1 D . . .
H12 H 0.4917(15) 0.9470(10) 0.3215(10) 0.0227(3) Uiso 1.000000 1 D . . .
C16 C 0.69523(15) 0.42775(10) 0.38741(9) 0.0199(3) Uani 1.000000 1 D . . .
C5 C 0.82262(15) 0.67732(9) 0.42522(9) 0.0179(3) Uani 1.000000 1 D . . .
H5 H 0.8579(16) 0.6576(10) 0.3627(9) 0.0215(3) Uiso 1.000000 1 D . . .
C6 C 0.59023(16) 0.86430(9) 0.50171(11) 0.0217(3) Uani 1.000000 1 D . . .
H6a H 0.4727(15) 0.8496(11) 0.4538(10) 0.0260(3) Uiso 1.000000 1 D . . .
H6b H 0.5777(17) 0.8750(10) 0.5737(9) 0.0260(3) Uiso 1.000000 1 D . . .
C11 C 0.64987(15) 1.05997(10) 0.33800(9) 0.0204(3) Uani 1.000000 1 D . . .
H11 H 0.5988(17) 1.0840(10) 0.2635(9) 0.0245(3) Uiso 1.000000 1 D . . .
C9 C 0.83768(17) 1.07550(10) 0.49821(10) 0.0262(3) Uani 1.000000 1 D . . .
H9 H 0.9348(16) 1.1124(11) 0.5457(11) 0.0315(4) Uiso 1.000000 1 D . . .
C8 C 0.77569(16) 0.99796(10) 0.52974(10) 0.0240(3) Uani 1.000000 1 D . . .
H8 H 0.8246(17) 0.9734(10) 0.6031(9) 0.0288(3) Uiso 1.000000 1 D . . .
C15 C 0.65589(16) 0.40228(11) 0.47091(10) 0.0263(3) Uani 1.000000 1 D . . .
H15 H 0.5427(15) 0.3777(11) 0.4632(11) 0.0316(4) Uiso 1.000000 1 D . . .
C17 C 0.5692(2) 0.42408(15) 0.28580(13) 0.0220(4) Uani 0.8192(16) 1 D U . 1
F5 F 0.6099(2) 0.36345(13) 0.22917(12) 0.0627(6) Uani 0.8192(16) 1 D U . 1
F6 F 0.55376(13) 0.50501(9) 0.24065(8) 0.0433(3) Uani 0.8192(16) 1 D U . 1
F4 F 0.43071(16) 0.40261(12) 0.29077(11) 0.0424(4) Uani 0.8192(16) 1 D U . 1
C13 C 0.7030(4) 0.3655(3) 0.6464(3) 0.0242(7) Uani 0.727(4) 1 D U . 1
F3 F 0.7671(8) 0.4076(3) 0.7329(3) 0.0292(7) Uani 0.727(4) 1 D U . 1
F2 F 0.5512(2) 0.3717(2) 0.62806(13) 0.0448(6) Uani 0.727(4) 1 D U . 1
F1 F 0.7431(4) 0.27683(13) 0.66005(18) 0.0562(7) Uani 0.727(4) 1 D U . 1
C17A C 0.5736(10) 0.3849(6) 0.2965(6) 0.0220(4) Uani 0.1808(16) 1 D U . 2
F5A F 0.5274(6) 0.3003(4) 0.2923(4) 0.0433(3) Uani 0.1808(16) 1 D U . 2
F6A F 0.6099(9) 0.4006(6) 0.2195(6) 0.0424(4) Uani 0.1808(16) 1 D U . 2
F4A F 0.4508(11) 0.4353(7) 0.2854(6) 0.0627(6) Uani 0.1808(16) 1 D U . 2
C13A C 0.7357(14) 0.3604(10) 0.6571(8) 0.0242(7) Uani 0.273(4) 1 D U . 2
F2A F 0.5903(7) 0.3301(5) 0.6358(4) 0.0448(6) Uani 0.273(4) 1 D U . 2
F3A F 0.761(2) 0.4248(10) 0.7231(10) 0.0292(7) Uani 0.273(4) 1 D U . 2
F1A F 0.8211(10) 0.2878(4) 0.6916(5) 0.0562(7) Uani 0.273(4) 1 D U . 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0619(8) 3_766 ?
Co1 O1 2.0619(8) . ?
Co1 O2 2.0607(8) . ?
Co1 O2 2.0607(8) 3_766 ?
Co1 N1 2.1373(10) . ?
Co1 N1 2.1373(10) 3_766 ?
Cl1 C10 1.7370(14) . ?
O1 C14 1.2479(15) . ?
O2 C16 1.2380(15) . ?
N1 C1 1.3393(15) . ?
N1 C5 1.3439(15) . ?
C3 C2 1.3938(17) . ?
C3 C4 1.3929(17) . ?
C3 C6 1.5105(17) . ?
C14 C15 1.3988(18) . ?
C14 C13 1.540(4) . ?
C14 C13A 1.555(10) . ?
C2 H2 1.071(11) . ?
C2 C1 1.3889(17) . ?
C10 C11 1.3862(18) . ?
C10 C9 1.3865(18) . ?
C4 H4 1.082(12) . ?
C4 C5 1.3835(17) . ?
C1 H1 1.079(11) . ?
C7 C12 1.3923(17) . ?
C7 C6 1.5102(18) . ?
C7 C8 1.3924(18) . ?
C12 H12 1.082(12) . ?
C12 C11 1.3933(19) . ?
C16 C15 1.4014(18) . ?
C16 C17 1.554(2) . ?
C16 C17A 1.556(8) . ?
C5 H5 1.080(11) . ?
C6 H6a 1.101(12) . ?
C6 H6b 1.085(12) . ?
C11 H11 1.083(12) . ?
C9 H9 1.077(12) . ?
C9 C8 1.390(2) . ?
C8 H8 1.070(12) . ?
C15 H15 1.065(12) . ?
C17 F5 1.323(2) . ?
C17 F6 1.322(2) . ?
C17 F4 1.323(2) . ?
C13 F3 1.342(5) . ?
C13 F2 1.330(4) . ?
C13 F1 1.329(5) . ?
C17A F5A 1.286(10) . ?
C17A F6A 1.268(11) . ?
C17A F4A 1.304(11) . ?
C13A F2A 1.338(12) . ?
C13A F3A 1.295(16) . ?
C13A F1A 1.309(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 180.0 3_766 . ?
O2 Co1 O1 90.88(3) 3_766 . ?
O2 Co1 O1 89.12(3) 3_766 3_766 ?
O2 Co1 O1 89.12(3) . . ?
O2 Co1 O1 90.88(3) . 3_766 ?
O2 Co1 O2 180.0 . 3_766 ?
N1 Co1 O1 90.13(4) 3_766 . ?
N1 Co1 O1 90.13(4) . 3_766 ?
N1 Co1 O1 89.87(4) 3_766 3_766 ?
N1 Co1 O1 89.87(4) . . ?
N1 Co1 O2 92.03(4) . 3_766 ?
N1 Co1 O2 87.97(4) . . ?
N1 Co1 O2 87.97(4) 3_766 3_766 ?
N1 Co1 O2 92.03(4) 3_766 . ?
N1 Co1 N1 180.0 3_766 . ?
C14 O1 Co1 124.06(8) . 3_766 ?
C16 O2 Co1 124.22(8) . 3_766 ?
C1 N1 Co1 122.52(8) . . ?
C5 N1 Co1 119.94(8) . . ?
C5 N1 C1 117.52(11) . . ?
C4 C3 C2 117.18(11) . . ?
C6 C3 C2 121.54(11) . . ?
C6 C3 C4 121.27(11) . . ?
C15 C14 O1 129.12(12) . . ?
C13 C14 O1 116.01(16) . . ?
C13 C14 C15 114.86(17) . . ?
C13A C14 O1 106.2(4) . . ?
C13A C14 C15 124.4(5) . . ?
C13A C14 C13 11.1(5) . . ?
H2 C2 C3 121.4(8) . . ?
C1 C2 C3 119.61(11) . . ?
C1 C2 H2 119.0(8) . . ?
C11 C10 Cl1 119.68(10) . . ?
C9 C10 Cl1 119.07(11) . . ?
C9 C10 C11 121.25(12) . . ?
H4 C4 C3 120.0(8) . . ?
C5 C4 C3 119.72(12) . . ?
C5 C4 H4 120.3(8) . . ?
C2 C1 N1 122.95(11) . . ?
H1 C1 N1 116.0(8) . . ?
H1 C1 C2 121.0(8) . . ?
C6 C7 C12 121.41(12) . . ?
C8 C7 C12 118.59(12) . . ?
C8 C7 C6 119.97(12) . . ?
H12 C12 C7 119.6(8) . . ?
C11 C12 C7 121.25(12) . . ?
C11 C12 H12 119.2(8) . . ?
C15 C16 O2 128.95(12) . . ?
C17 C16 O2 112.13(12) . . ?
C17 C16 C15 118.87(12) . . ?
C17A C16 O2 120.7(4) . . ?
C17A C16 C15 107.9(3) . . ?
C17A C16 C17 21.7(3) . . ?
C4 C5 N1 123.00(11) . . ?
H5 C5 N1 116.5(8) . . ?
H5 C5 C4 120.5(8) . . ?
C7 C6 C3 112.13(11) . . ?
H6a C6 C3 109.1(8) . . ?
H6a C6 C7 109.9(8) . . ?
H6b C6 C3 109.8(8) . . ?
H6b C6 C7 111.0(8) . . ?
H6b C6 H6a 104.7(11) . . ?
C12 C11 C10 118.76(12) . . ?
H11 C11 C10 121.4(8) . . ?
H11 C11 C12 119.9(8) . . ?
H9 C9 C10 118.9(9) . . ?
C8 C9 C10 119.09(12) . . ?
C8 C9 H9 122.0(8) . . ?
C9 C8 C7 121.06(12) . . ?
H8 C8 C7 119.0(8) . . ?
H8 C8 C9 119.9(8) . . ?
C16 C15 C14 122.21(12) . . ?
H15 C15 C14 118.1(8) . . ?
H15 C15 C16 119.6(8) . . ?
F5 C17 C16 109.42(15) . . ?
F6 C17 C16 111.45(15) . . ?
F6 C17 F5 106.90(17) . . ?
F4 C17 C16 113.52(15) . . ?
F4 C17 F5 109.4(2) . . ?
F4 C17 F6 105.92(17) . . ?
F3 C13 C14 112.4(4) . . ?
F2 C13 C14 114.4(2) . . ?
F2 C13 F3 106.4(4) . . ?
F1 C13 C14 108.8(3) . . ?
F1 C13 F3 106.1(3) . . ?
F1 C13 F2 108.4(3) . . ?
F5A C17A C16 123.7(7) . . ?
F6A C17A C16 110.4(7) . . ?
F6A C17A F5A 107.4(8) . . ?
F4A C17A C16 104.1(7) . . ?
F4A C17A F5A 105.5(8) . . ?
F4A C17A F6A 103.8(9) . . ?
F2A C13A C14 110.1(7) . . ?
F3A C13A C14 106.7(10) . . ?
F3A C13A F2A 110.0(13) . . ?
F1A C13A C14 114.8(9) . . ?
F1A C13A F2A 104.9(9) . . ?
F1A C13A F3A 110.3(11) . . ?

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 O1 C14 C15 5.31(12) . . . . ?
Co1 O1 C14 C15 5.31(12) 3_766 . . . ?
Co1 O1 C14 C13 -174.8(2) . . . . ?
Co1 O1 C14 C13 -174.8(2) 3_766 . . . ?
Co1 O1 C14 C13A 179.7(6) . . . . ?
Co1 O1 C14 C13A 179.7(6) 3_766 . . . ?
Co1 O2 C16 C15 -11.59(13) 3_766 . . . ?
Co1 O2 C16 C15 -11.59(13) . . . . ?
Co1 O2 C16 C17 165.80(12) 3_766 . . . ?
Co1 O2 C16 C17 165.80(12) . . . . ?
Co1 O2 C16 C17A -171.9(4) 3_766 . . . ?
Co1 O2 C16 C17A -171.9(4) . . . . ?
Co1 N1 C1 C2 -177.64(9) 3_766 . . . ?
Co1 N1 C1 C2 -177.64(9) . . . . ?
Co1 N1 C5 C4 178.13(10) 3_766 . . . ?
Co1 N1 C5 C4 178.13(10) . . . . ?
Cl1 C10 C11 C12 179.21(10) . . . . ?
Cl1 C10 C9 C8 -179.16(11) . . . . ?
O1 C14 C15 C16 5.58(18) . . . . ?
O1 C14 C13 F3 31.2(3) . . . . ?
O1 C14 C13 F2 152.7(3) . . . . ?
O1 C14 C13 F1 -86.01(19) . . . . ?
O1 C14 C13A F2A 177.6(7) . . . . ?
O1 C14 C13A F3A 58.2(10) . . . . ?
O1 C14 C13A F1A -64.3(5) . . . . ?
O2 C16 C15 C14 -1.98(18) . . . . ?
O2 C16 C17 F5 64.48(17) . . . . ?
O2 C16 C17 F6 -53.54(14) . . . . ?
O2 C16 C17 F4 -173.04(16) . . . . ?
O2 C16 C17A F5A 117.6(5) . . . . ?
O2 C16 C17A F6A -11.5(5) . . . . ?
O2 C16 C17A F4A -122.4(7) . . . . ?
N1 C1 C2 C3 -0.40(15) . . . . ?
N1 C5 C4 C3 -0.50(16) . . . . ?
C3 C6 C7 C12 100.69(12) . . . . ?
C3 C6 C7 C8 -77.46(13) . . . . ?
C14 C15 C16 C17 -179.22(15) . . . . ?
C14 C15 C16 C17A 160.3(4) . . . . ?
C10 C11 C12 C7 -0.20(15) . . . . ?
C10 C9 C8 C7 0.10(17) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C2 H2 1 1.0830 0.0200 0.0123
C4 H4 1 1.0830 0.0200 0.0015
C1 H1 1 1.0830 0.0200 0.0043
C12 H12 1 1.0830 0.0200 0.0014
C5 H5 1 1.0830 0.0200 0.0026
C6 H6a 1 1.0920 0.0200 -0.0086
C6 H6b 1 1.0920 0.0200 0.0072
C11 H11 1 1.0830 0.0200 0.0003
C9 H9 1 1.0830 0.0200 0.0064
C8 H8 1 1.0830 0.0200 0.0134
C15 H15 1 1.0830 0.0200 0.0182

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C14 C13 1 2
C14 C13A 1 2
C16 C17 1 2
C16 C17A 1 2
C17 F5 1 1
C17 F6 1 1
C17 F4 1 1
C13 F3 1 1
C13 F2 1 1
C13 F1 1 1
C17A F5A 1 1
C17A F6A 1 1
C17A F4A 1 1
C13A F2A 1 1
C13A F3A 1 1
C13A F1A 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.3140 0.0214 0.0463
2 0.0100 1.5514 0.0065 0.0113

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C17 F4 0.004000 0.013594 -0.006476 -0.000265
C13 F3 0.004000 0.001774 -0.006969 -0.001546
C13 F2 0.004000 0.010348 0.002314 -0.000468
C13 F1 0.004000 -0.020156 -0.004334 0.003460
F3 F2 0.004000 -0.010801 0.006646 0.003465
F3 F1 0.004000 0.020501 0.015730 -0.000878
F2 F1 0.004000 0.042286 -0.061759 -0.016093

