# Electronic Supplementary Material (ESI) for ChemComm.
# 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_CoTT_revised
_database_code_depnum_ccdc_archive 'CCDC 2255851'
loop_
_audit_author_name
_audit_author_address
'Rie Suizu'
;Nagoya University
Japan
;
_audit_update_record             
;
2023-04-12 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT973_CoTT_revised        
;
PROBLEM: Check Calcd Positive Resid. Density on       Co1       2.20 eA-3  
RESPONSE: The crystals all showed weak Bragg peaks of h k (2n+1)l due to the disordering solvents in the voids.
Using the higher symmetry space group Cmcm with c/2 suggested by ADDSYM in Alert C and using the SQUEEZE subroutine 
of PLATON to flatten the electron density in the voids, there is no residue electron density around Co. So this 
alert does not cause by the network created by the Co and organic ligands, but by the effect of the disordered solvent.
;
_vrf_PLAT094_CoTT_revised        
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.93 Report
RESPONSE: In relation to the aforementioned Alert A PLAT 973, Maximum Residual Density is present around Co. 
When the ADP of Co is isotropic, this residual electron density is absent, so there is no wrong assignment of atoms 
or missing atoms but is due to disorder.
;
# end Validation Reply Form


_audit_creation_date             2023-04-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H8 Co O6, 3(C2 H3 N)'
_chemical_formula_sum            'C26 H17 Co N3 O6'
_chemical_formula_weight         526.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         CoC24H14O6N2
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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.9411(3)
_cell_length_b                   11.4350(2)
_cell_length_c                   23.3417(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5055.61(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23378
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      28.9980
_cell_measurement_theta_min      3.5720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0107
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            150084
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.491
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     64.00  90.00   0.50   20.00    --    1.30  45.00  60.00   52
  2  ω    -88.00 -37.00   0.50   20.00    --    1.30  45.00 120.00  102
  3  ω    -15.00  90.00   0.50   20.00    --    1.30  45.00 120.00  210
  4  ω    -88.00 -22.00   0.50   20.00    --    1.30  45.00  90.00  132
  5  ω     -4.00  23.00   0.50   20.00    --    1.30  45.00  90.00   54
  6  ω     43.00  90.00   0.50   20.00    --    1.30  45.00  90.00   94
  7  ω    -88.00  43.00   0.50   20.00    --    1.30  45.00  60.00  262
  8  ω    -63.00  92.00   0.50   20.00    --    2.70  45.00   0.00  310
  9  ω    -73.00  92.00   0.50   20.00    --    2.70  45.00 169.50  330
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0021689000
_diffrn_orient_matrix_UB_12      0.0618464000
_diffrn_orient_matrix_UB_13      0.0016254000
_diffrn_orient_matrix_UB_21      -0.0356818000
_diffrn_orient_matrix_UB_22      -0.0024304000
_diffrn_orient_matrix_UB_23      -0.0091585000
_diffrn_orient_matrix_UB_31      -0.0111720000
_diffrn_orient_matrix_UB_32      -0.0041216000
_diffrn_orient_matrix_UB_33      0.0289237000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3468
_reflns_number_total             5788
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.274
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5788
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0754
_refine_ls_restrained_S_all      1.082
_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)+(0.1452P)²+6.2619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2452
_refine_ls_wR_factor_ref         0.2789
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23A-C24A = C23A-C24B
 1.5 with sigma of 0.02
 C23A-N2A = C23B-N2B
 1.13 with sigma of 0.02
 C24A-N2A = C24B-N2B
 2.63 with sigma of 0.04
3. Rigid bond restraints
 C1, C3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C1, C9
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C2, C10
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C6, C8
 with sigma for 1-2 distances of 0.0025 and sigma for 1-3 distances of 0.0025
 C11, C13
 with sigma for 1-2 distances of 0.0025 and sigma for 1-3 distances of 0.0025
 C12, C14
 with sigma for 1-2 distances of 0.0025 and sigma for 1-3 distances of 0.0025
4. Uiso/Uaniso restraints and constraints
Uanis(N2A) = Uanis(N2B)
Uanis(C23A) = Uanis(C23B)
Uanis(C24A) = Uanis(C24B)
5. Others
 Sof(N2B)=Sof(C23B)=Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(N2A)=Sof(C23A)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C11(H11), C12(H12), C17(H17), C18(H18)
6.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24A(H24A,H24B,H24C), C26(H26A,H26B,H26C), C24B(H24D,
 H24E,H24F)
;
_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 0.36240(2) 0.25291(2) 0.37502(2) 0.0103(2) Uani 1 1 d . . . . .
O1 O 0.39872(11) 0.36179(16) 0.81416(8) 0.0144(4) Uani 1 1 d . . . . .
O2 O 0.39520(11) 0.13319(16) 0.81259(7) 0.0138(4) Uani 1 1 d . . . . .
O3 O 0.39824(11) 0.36606(16) 0.43643(8) 0.0151(4) Uani 1 1 d . . . . .
O4 O 0.39581(11) 0.13751(16) 0.43635(8) 0.0162(5) Uani 1 1 d . . . . .
O5 O 0.77330(11) 0.36027(17) 0.62726(7) 0.0154(4) Uani 1 1 d . . . . .
O6 O 0.77284(11) 0.13423(18) 0.62269(7) 0.0153(4) Uani 1 1 d . . . . .
C1 C 0.51483(14) 0.3635(2) 0.62560(9) 0.0102(5) Uani 1 1 d . U . . .
H1 H 0.514561 0.450910 0.625863 0.012 Uiso 1 1 calc R U . . .
C2 C 0.51434(14) 0.1333(2) 0.62482(9) 0.0106(5) Uani 1 1 d . U . . .
H2 H 0.513757 0.045881 0.624531 0.013 Uiso 1 1 calc R U . . .
C3 C 0.47940(14) 0.3112(2) 0.67750(11) 0.0116(5) Uani 1 1 d . U . . .
C4 C 0.47893(14) 0.1847(2) 0.67700(11) 0.0114(5) Uani 1 1 d . . . . .
C5 C 0.45173(14) 0.3733(2) 0.72226(10) 0.0101(5) Uani 1 1 d . . . . .
H5 H 0.451572 0.456365 0.721493 0.012 Uiso 1 1 calc R U . . .
C6 C 0.45012(14) 0.1224(2) 0.72109(10) 0.0108(5) Uani 1 1 d . U . . .
H6 H 0.449098 0.039420 0.719759 0.013 Uiso 1 1 calc R U . . .
C7 C 0.42344(14) 0.3126(2) 0.76958(11) 0.0106(5) Uani 1 1 d . . . . .
C8 C 0.42174(14) 0.1829(2) 0.76889(10) 0.0104(5) Uani 1 1 d . U . . .
C9 C 0.47929(13) 0.3120(2) 0.57275(10) 0.0081(5) Uani 1 1 d . U . . .
C10 C 0.47885(14) 0.1866(2) 0.57245(10) 0.0087(5) Uani 1 1 d . U . . .
C11 C 0.45157(14) 0.3762(2) 0.52860(10) 0.0117(5) Uani 1 1 d . U . . .
H11 H 0.451280 0.459245 0.529932 0.014 Uiso 1 1 calc R U . . .
C12 C 0.45001(14) 0.1244(2) 0.52802(10) 0.0115(5) Uani 1 1 d . U . . .
H12 H 0.448780 0.041365 0.528964 0.014 Uiso 1 1 calc R U . . .
C13 C 0.42319(14) 0.3152(2) 0.48065(11) 0.0117(5) Uani 1 1 d . U . . .
C14 C 0.42204(14) 0.1867(2) 0.48061(11) 0.0122(5) Uani 1 1 d . U . . .
C15 C 0.58891(14) 0.3124(2) 0.62582(10) 0.0103(5) Uani 1 1 d . . . . .
C16 C 0.58863(14) 0.1838(2) 0.62467(10) 0.0101(5) Uani 1 1 d . . . . .
C17 C 0.64846(15) 0.3769(3) 0.62678(10) 0.0126(5) Uani 1 1 d . . . . .
H17 H 0.647019 0.459976 0.627554 0.015 Uiso 1 1 calc R U . . .
C18 C 0.64805(15) 0.1185(2) 0.62319(10) 0.0127(6) Uani 1 1 d . . . . .
H18 H 0.646318 0.035513 0.621873 0.015 Uiso 1 1 calc R U . . .
C19 C 0.71446(14) 0.3140(2) 0.62656(10) 0.0123(5) Uani 1 1 d . . . . .
C20 C 0.71432(14) 0.1810(2) 0.62370(10) 0.0121(5) Uani 1 1 d . . . . .
N1 N 0.2891(5) 0.7532(3) 0.5063(2) 0.084(2) Uani 1 1 d . . . . .
C21 C 0.2796(4) 0.6543(6) 0.5093(2) 0.0888(19) Uani 1 1 d . . . . .
C22 C 0.2596(3) 0.5209(4) 0.5087(2) 0.0724(15) Uani 1 1 d . . . . .
H22A H 0.262266 0.489601 0.547712 0.109 Uiso 1 1 calc R U . . .
H22B H 0.292656 0.478320 0.483978 0.109 Uiso 1 1 calc R U . . .
H22C H 0.211500 0.511482 0.493965 0.109 Uiso 1 1 calc R U . . .
N2A N 0.3904(4) 0.5829(6) 0.6257(2) 0.079(2) Uani 0.758(8) 1 d D . P A 1
C23A C 0.4025(5) 0.6782(8) 0.6253(5) 0.064(2) Uani 0.758(8) 1 d D . P A 1
C24A C 0.4117(7) 0.8098(10) 0.6202(3) 0.098(4) Uani 0.758(8) 1 d D . P A 1
H24A H 0.398050 0.835064 0.581639 0.147 Uiso 0.758(8) 1 calc R U P A 1
H24B H 0.461225 0.830275 0.627104 0.147 Uiso 0.758(8) 1 calc R U P A 1
H24C H 0.381781 0.848952 0.648572 0.147 Uiso 0.758(8) 1 calc R U P A 1
N3 N 0.2895(5) 0.7481(3) 0.7438(2) 0.083(2) Uani 1 1 d . . . . .
C25 C 0.2794(3) 0.6495(5) 0.7416(2) 0.0827(18) Uani 1 1 d . . . . .
C26 C 0.2603(3) 0.5184(4) 0.7416(2) 0.0703(15) Uani 1 1 d . . . . .
H26A H 0.293745 0.475652 0.765844 0.105 Uiso 1 1 calc R U . . .
H26B H 0.262619 0.488017 0.702394 0.105 Uiso 1 1 calc R U . . .
H26C H 0.212360 0.508179 0.756613 0.105 Uiso 1 1 calc R U . . .
N2B N 0.417(2) 0.711(2) 0.6244(14) 0.079(2) Uani 0.242(8) 1 d D . P A 2
C23B C 0.4133(18) 0.805(2) 0.6386(14) 0.064(2) Uani 0.242(8) 1 d D . P A 2
C24B C 0.3769(18) 0.929(2) 0.6227(10) 0.098(4) Uani 0.242(8) 1 d D . P A 2
H24D H 0.352242 0.921965 0.585976 0.147 Uiso 0.242(8) 1 calc R U P A 2
H24E H 0.413306 0.989412 0.619939 0.147 Uiso 0.242(8) 1 calc R U P A 2
H24F H 0.342977 0.950158 0.652709 0.147 Uiso 0.242(8) 1 calc R U 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 O1 2.0522(18) 7_565 ?
Co1 O2 2.0507(18) 7_565 ?
Co1 O3 2.0468(19) . ?
Co1 O4 2.0473(19) . ?
Co1 O5 2.128(2) 4_456 ?
Co1 O6 2.132(2) 4_456 ?
O1 C7 1.272(3) . ?
O2 C8 1.271(3) . ?
O3 C13 1.275(3) . ?
O4 C14 1.277(3) . ?
O5 C19 1.234(3) . ?
O6 C20 1.231(3) . ?
C1 H1 1.0000 . ?
C1 C3 1.508(3) . ?
C1 C9 1.524(3) . ?
C1 C15 1.520(4) . ?
C2 H2 1.0000 . ?
C2 C4 1.510(3) . ?
C2 C10 1.522(3) . ?
C2 C16 1.521(4) . ?
C3 C4 1.447(4) . ?
C3 C5 1.367(3) . ?
C4 C6 1.365(3) . ?
C5 H5 0.9500 . ?
C5 C7 1.410(3) . ?
C6 H6 0.9500 . ?
C6 C8 1.418(3) . ?
C7 C8 1.484(4) . ?
C9 C10 1.434(4) . ?
C9 C11 1.370(3) . ?
C10 C12 1.371(3) . ?
C11 H11 0.9500 . ?
C11 C13 1.424(3) . ?
C12 H12 0.9500 . ?
C12 C14 1.419(3) . ?
C13 C14 1.469(4) . ?
C15 C16 1.470(4) . ?
C15 C17 1.348(4) . ?
C16 C18 1.351(4) . ?
C17 H17 0.9500 . ?
C17 C19 1.442(4) . ?
C18 H18 0.9500 . ?
C18 C20 1.444(4) . ?
C19 C20 1.523(4) . ?
N1 C21 1.147(7) . ?
C21 C22 1.572(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N2A C23A 1.113(9) . ?
C23A C24A 1.520(13) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
N3 C25 1.146(6) . ?
C25 C26 1.542(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N2B C23B 1.132(19) . ?
C23B C24B 1.62(4) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?

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 O5 81.94(8) 7_565 4_456 ?
O1 Co1 O6 132.14(8) 7_565 4_456 ?
O2 Co1 O1 79.20(9) 7_565 7_565 ?
O2 Co1 O5 127.51(7) 7_565 4_456 ?
O2 Co1 O6 82.79(7) 7_565 4_456 ?
O3 Co1 O1 141.04(8) . 7_565 ?
O3 Co1 O2 89.75(8) . 7_565 ?
O3 Co1 O4 79.35(9) . . ?
O3 Co1 O5 131.69(8) . 4_456 ?
O3 Co1 O6 82.17(8) . 4_456 ?
O4 Co1 O1 88.19(8) . 7_565 ?
O4 Co1 O2 144.36(8) . 7_565 ?
O4 Co1 O5 82.56(8) . 4_456 ?
O4 Co1 O6 128.20(8) . 4_456 ?
O5 Co1 O6 74.79(10) 4_456 4_456 ?
C7 O1 Co1 114.01(15) . 7_566 ?
C8 O2 Co1 113.97(16) . 7_566 ?
C13 O3 Co1 113.68(16) . . ?
C14 O4 Co1 113.69(16) . . ?
C19 O5 Co1 117.10(17) . 4_556 ?
C20 O6 Co1 116.95(17) . 4_556 ?
C3 C1 H1 112.9 . . ?
C3 C1 C9 107.5(2) . . ?
C3 C1 C15 104.8(2) . . ?
C9 C1 H1 112.9 . . ?
C15 C1 H1 112.9 . . ?
C15 C1 C9 105.2(2) . . ?
C4 C2 H2 112.9 . . ?
C4 C2 C10 107.2(2) . . ?
C4 C2 C16 105.4(2) . . ?
C10 C2 H2 112.9 . . ?
C16 C2 H2 112.9 . . ?
C16 C2 C10 104.8(2) . . ?
C4 C3 C1 113.09(19) . . ?
C5 C3 C1 125.4(2) . . ?
C5 C3 C4 121.5(2) . . ?
C3 C4 C2 113.15(19) . . ?
C6 C4 C2 125.6(2) . . ?
C6 C4 C3 121.2(2) . . ?
C3 C5 H5 120.4 . . ?
C3 C5 C7 119.2(2) . . ?
C7 C5 H5 120.4 . . ?
C4 C6 H6 120.3 . . ?
C4 C6 C8 119.4(2) . . ?
C8 C6 H6 120.3 . . ?
O1 C7 C5 124.2(2) . . ?
O1 C7 C8 116.29(18) . . ?
C5 C7 C8 119.47(18) . . ?
O2 C8 C6 124.3(2) . . ?
O2 C8 C7 116.52(18) . . ?
C6 C8 C7 119.17(18) . . ?
C10 C9 C1 113.13(18) . . ?
C11 C9 C1 124.9(2) . . ?
C11 C9 C10 122.00(19) . . ?
C9 C10 C2 113.18(18) . . ?
C12 C10 C2 125.1(2) . . ?
C12 C10 C9 121.66(19) . . ?
C9 C11 H11 120.9 . . ?
C9 C11 C13 118.3(2) . . ?
C13 C11 H11 120.9 . . ?
C10 C12 H12 120.7 . . ?
C10 C12 C14 118.6(2) . . ?
C14 C12 H12 120.7 . . ?
O3 C13 C11 123.6(2) . . ?
O3 C13 C14 116.72(19) . . ?
C11 C13 C14 119.72(19) . . ?
O4 C14 C12 123.7(2) . . ?
O4 C14 C13 116.55(19) . . ?
C12 C14 C13 119.76(19) . . ?
C16 C15 C1 112.38(19) . . ?
C17 C15 C1 124.2(2) . . ?
C17 C15 C16 123.4(2) . . ?
C15 C16 C2 112.51(19) . . ?
C18 C16 C2 124.1(2) . . ?
C18 C16 C15 123.4(2) . . ?
C15 C17 H17 121.6 . . ?
C15 C17 C19 116.9(3) . . ?
C19 C17 H17 121.6 . . ?
C16 C18 H18 121.6 . . ?
C16 C18 C20 116.8(2) . . ?
C20 C18 H18 121.6 . . ?
O5 C19 C17 124.7(2) . . ?
O5 C19 C20 115.5(2) . . ?
C17 C19 C20 119.8(2) . . ?
O6 C20 C18 124.6(2) . . ?
O6 C20 C19 115.7(2) . . ?
C18 C20 C19 119.7(2) . . ?
N1 C21 C22 173.7(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2A C23A C24A 173.4(11) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
N3 C25 C26 175.2(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2B C23B C24B 143(3) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 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 C7 C5 -179.6(2) 7_566 . . . ?
Co1 O1 C7 C8 0.2(2) 7_566 . . . ?
Co1 O2 C8 C6 177.9(2) 7_566 . . . ?
Co1 O2 C8 C7 -1.1(2) 7_566 . . . ?
Co1 O3 C13 C11 179.5(2) . . . . ?
Co1 O3 C13 C14 -0.2(2) . . . . ?
Co1 O4 C14 C12 -178.6(2) . . . . ?
Co1 O4 C14 C13 0.7(2) . . . . ?
Co1 O5 C19 C17 -178.78(18) 4_556 . . . ?
Co1 O5 C19 C20 -0.4(2) 4_556 . . . ?
Co1 O6 C20 C18 -179.17(18) 4_556 . . . ?
Co1 O6 C20 C19 -0.1(2) 4_556 . . . ?
O1 C7 C8 O2 0.6(3) . . . . ?
O1 C7 C8 C6 -178.4(3) . . . . ?
O3 C13 C14 O4 -0.3(3) . . . . ?
O3 C13 C14 C12 179.0(3) . . . . ?
O5 C19 C20 O6 0.3(3) . . . . ?
O5 C19 C20 C18 179.5(2) . . . . ?
C1 C3 C4 C2 0.3(2) . . . . ?
C1 C3 C4 C6 178.9(3) . . . . ?
C1 C3 C5 C7 -176.6(2) . . . . ?
C1 C9 C10 C2 -0.3(2) . . . . ?
C1 C9 C10 C12 -179.1(3) . . . . ?
C1 C9 C11 C13 176.8(2) . . . . ?
C1 C15 C16 C2 -1.2(2) . . . . ?
C1 C15 C16 C18 178.3(2) . . . . ?
C1 C15 C17 C19 -179.7(2) . . . . ?
C2 C4 C6 C8 176.8(2) . . . . ?
C2 C10 C12 C14 -176.7(2) . . . . ?
C2 C16 C18 C20 -179.6(2) . . . . ?
C3 C1 C9 C10 -54.2(2) . . . . ?
C3 C1 C9 C11 127.3(3) . . . . ?
C3 C1 C15 C16 57.5(2) . . . . ?
C3 C1 C15 C17 -122.7(3) . . . . ?
C3 C4 C6 C8 -1.6(4) . . . . ?
C3 C5 C7 O1 177.5(2) . . . . ?
C3 C5 C7 C8 -2.3(3) . . . . ?
C4 C2 C10 C9 54.7(2) . . . . ?
C4 C2 C10 C12 -126.5(3) . . . . ?
C4 C2 C16 C15 -55.5(2) . . . . ?
C4 C2 C16 C18 124.9(3) . . . . ?
C4 C3 C5 C7 1.4(4) . . . . ?
C4 C6 C8 O2 -178.4(2) . . . . ?
C4 C6 C8 C7 0.6(3) . . . . ?
C5 C3 C4 C2 -177.9(3) . . . . ?
C5 C3 C4 C6 0.7(3) . . . . ?
C5 C7 C8 O2 -179.6(3) . . . . ?
C5 C7 C8 C6 1.4(3) . . . . ?
C9 C1 C3 C4 54.2(2) . . . . ?
C9 C1 C3 C5 -127.7(3) . . . . ?
C9 C1 C15 C16 -55.7(2) . . . . ?
C9 C1 C15 C17 124.1(3) . . . . ?
C9 C10 C12 C14 2.0(3) . . . . ?
C9 C11 C13 O3 -177.6(2) . . . . ?
C9 C11 C13 C14 2.2(3) . . . . ?
C10 C2 C4 C3 -54.7(2) . . . . ?
C10 C2 C4 C6 126.8(3) . . . . ?
C10 C2 C16 C15 57.4(2) . . . . ?
C10 C2 C16 C18 -122.1(3) . . . . ?
C10 C9 C11 C13 -1.5(3) . . . . ?
C10 C12 C14 O4 178.0(2) . . . . ?
C10 C12 C14 C13 -1.3(3) . . . . ?
C11 C9 C10 C2 178.2(3) . . . . ?
C11 C9 C10 C12 -0.6(3) . . . . ?
C11 C13 C14 O4 179.9(3) . . . . ?
C11 C13 C14 C12 -0.8(3) . . . . ?
C15 C1 C3 C4 -57.4(2) . . . . ?
C15 C1 C3 C5 120.7(3) . . . . ?
C15 C1 C9 C10 57.1(2) . . . . ?
C15 C1 C9 C11 -121.4(3) . . . . ?
C15 C16 C18 C20 1.0(3) . . . . ?
C15 C17 C19 O5 179.9(2) . . . . ?
C15 C17 C19 C20 1.6(3) . . . . ?
C16 C2 C4 C3 56.5(2) . . . . ?
C16 C2 C4 C6 -122.0(3) . . . . ?
C16 C2 C10 C9 -56.9(2) . . . . ?
C16 C2 C10 C12 121.9(3) . . . . ?
C16 C15 C17 C19 0.1(3) . . . . ?
C16 C18 C20 O6 179.8(2) . . . . ?
C16 C18 C20 C19 0.7(3) . . . . ?
C17 C15 C16 C2 179.0(2) . . . . ?
C17 C15 C16 C18 -1.5(3) . . . . ?
C17 C19 C20 O6 178.8(2) . . . . ?
C17 C19 C20 C18 -2.1(3) . . . . ?

_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 1.245
_oxdiff_exptl_absorpt_empirical_full_min 0.883


####################################################################### 
# 
# 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_CoTT_Cmcm_sq
_database_code_depnum_ccdc_archive 'CCDC 2281350'
loop_
_audit_author_name
_audit_author_address
'Rie Suizu'
;Nagoya University
Japan
;
_audit_update_record             
;
2023-07-13 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;

_audit_creation_date             2023-07-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H8 Co O6'
_chemical_formula_sum            'C20 H8 Co O6'
_chemical_formula_weight         403.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         CoC24H14O6N2
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'
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      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   11.6718(2)
_cell_length_b                   18.9425(3)
_cell_length_c                   11.4351(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2528.22(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21078
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      28.9960
_cell_measurement_theta_min      4.0430
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0074
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41642
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.080
_diffrn_reflns_theta_min         3.669
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     64.00  90.00   0.50   20.00    --    1.30  45.00  60.00   52
  2  ω    -88.00 -37.00   0.50   20.00    --    1.30  45.00 120.00  102
  3  ω    -15.00  90.00   0.50   20.00    --    1.30  45.00 120.00  210
  4  ω    -88.00 -22.00   0.50   20.00    --    1.30  45.00  90.00  132
  5  ω     -4.00  23.00   0.50   20.00    --    1.30  45.00  90.00   54
  6  ω     43.00  90.00   0.50   20.00    --    1.30  45.00  90.00   94
  7  ω    -88.00  43.00   0.50   20.00    --    1.30  45.00  60.00  262
  8  ω    -63.00  92.00   0.50   20.00    --    2.70  45.00   0.00  310
  9  ω    -73.00  92.00   0.50   20.00    --    2.70  45.00 169.50  330
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0032517000
_diffrn_orient_matrix_UB_12      -0.0021634000
_diffrn_orient_matrix_UB_13      -0.0618433000
_diffrn_orient_matrix_UB_21      0.0183198000
_diffrn_orient_matrix_UB_22      -0.0356791000
_diffrn_orient_matrix_UB_23      0.0024219000
_diffrn_orient_matrix_UB_31      -0.0578430000
_diffrn_orient_matrix_UB_32      -0.0111738000
_diffrn_orient_matrix_UB_33      0.0041242000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1813
_reflns_number_total             1854
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1854
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.107
_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)+(0.0452P)²+2.1138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0805
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6)
;
_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 0.500000 0.11237(2) 0.250000 0.01537(10) Uani 1 4 d S T P . .
O2 O 1.000000 0.52314(6) 0.36299(10) 0.0209(2) Uani 1 2 d S T P . .
O1 O 0.62266(7) 0.14710(4) 0.36434(7) 0.02038(17) Uani 1 1 d . . . . .
C4 C 0.71123(9) 0.17248(5) 0.31437(8) 0.0161(2) Uani 1 1 d . . . . .
C2 C 0.89530(9) 0.22912(5) 0.31303(8) 0.01431(19) Uani 1 1 d . . . . .
C3 C 0.80657(8) 0.20092(5) 0.37557(9) 0.01580(19) Uani 1 1 d . . . . .
H3 H 0.808639 0.200343 0.458614 0.019 Uiso 1 1 calc R U . . .
C1 C 1.000000 0.26462(7) 0.36491(12) 0.0143(3) Uani 1 2 d S T P . .
H1 H 0.999999 0.264222 0.452358 0.017 Uiso 1 2 calc R U P . .
C7 C 1.000000 0.46442(8) 0.31689(12) 0.0172(3) Uani 1 2 d S T P . .
C6 C 1.000000 0.39817(8) 0.37921(13) 0.0190(3) Uani 1 2 d S T P . .
H6 H 1.000000 0.396548 0.462249 0.023 Uiso 1 2 calc R U P . .
C5 C 1.000000 0.33860(7) 0.31442(12) 0.0151(3) Uani 1 2 d S T P . .


_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 2.1274(11) 14_446 ?
Co1 O2 2.1274(11) 5_445 ?
Co1 O1 2.0475(8) 10_556 ?
Co1 O1 2.0475(8) . ?
Co1 O1 2.0475(8) 3_655 ?
Co1 O1 2.0475(8) 12_655 ?
O2 C7 1.2309(18) . ?
O1 C4 1.2753(12) . ?
C4 C4 1.4722(19) 10_556 ?
C4 C3 1.4205(14) . ?
C2 C2 1.4416(19) 10_556 ?
C2 C3 1.3672(14) . ?
C2 C1 1.5158(13) . ?
C3 H3 0.9500 . ?
C1 H1 1.0000 . ?
C1 C5 1.5156(19) . ?
C7 C7 1.530(3) 10_556 ?
C7 C6 1.443(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.350(2) . ?
C5 C5 1.473(3) 10_556 ?

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 O2 74.79(6) 14_446 5_445 ?
O1 Co1 O2 130.03(3) 3_655 5_445 ?
O1 Co1 O2 130.03(3) . 14_446 ?
O1 Co1 O2 82.38(3) 3_655 14_446 ?
O1 Co1 O2 130.03(3) 10_556 5_445 ?
O1 Co1 O2 82.38(3) 12_655 5_445 ?
O1 Co1 O2 82.38(3) 10_556 14_446 ?
O1 Co1 O2 130.03(3) 12_655 14_446 ?
O1 Co1 O2 82.38(3) . 5_445 ?
O1 Co1 O1 88.73(4) . 12_655 ?
O1 Co1 O1 88.73(4) 3_655 10_556 ?
O1 Co1 O1 142.51(5) . 3_655 ?
O1 Co1 O1 79.38(4) 3_655 12_655 ?
O1 Co1 O1 142.51(5) 10_556 12_655 ?
O1 Co1 O1 79.38(4) . 10_556 ?
C7 O2 Co1 117.25(10) . 5 ?
C4 O1 Co1 113.69(7) . . ?
O1 C4 C4 116.62(6) . 10_556 ?
O1 C4 C3 123.86(9) . . ?
C3 C4 C4 119.51(6) . 10_556 ?
C2 C2 C1 113.04(6) 10_556 . ?
C3 C2 C2 121.54(6) . 10_556 ?
C3 C2 C1 125.41(9) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 118.94(9) . . ?
C2 C3 H3 120.5 . . ?
C2 C1 C2 107.45(11) 12_755 . ?
C2 C1 H1 112.8 12_755 . ?
C2 C1 H1 112.8 . . ?
C5 C1 C2 105.14(8) . 12_755 ?
C5 C1 C2 105.14(8) . . ?
C5 C1 H1 112.8 . . ?
O2 C7 C7 115.36(8) . 10_556 ?
O2 C7 C6 125.06(13) . . ?
C6 C7 C7 119.59(8) . 10_556 ?
C7 C6 H6 121.4 . . ?
C5 C6 C7 117.12(13) . . ?
C5 C6 H6 121.4 . . ?
C6 C5 C1 124.32(13) . . ?
C6 C5 C5 123.29(9) . 10_556 ?
C5 C5 C1 112.39(7) 10_556 . ?

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 C7 C7 0.000(1) 5 . . 10_556 ?
Co1 O2 C7 C6 180.000(0) 5 . . . ?
Co1 O1 C4 C4 -0.21(7) . . . 10_556 ?
Co1 O1 C4 C3 178.85(8) . . . . ?
O2 C7 C6 C5 180.000(0) . . . . ?
O1 C4 C3 C2 -177.62(9) . . . . ?
C4 C4 C3 C2 1.42(11) 10_556 . . . ?
C2 C2 C3 C4 -1.45(11) 10_556 . . . ?
C2 C2 C1 C2 -54.59(10) 10_556 . . 12_755 ?
C2 C2 C1 C5 57.05(8) 10_556 . . . ?
C2 C1 C5 C6 123.36(7) . . . . ?
C2 C1 C5 C6 -123.36(7) 12_755 . . . ?
C2 C1 C5 C5 -56.64(7) . . . 10_556 ?
C2 C1 C5 C5 56.64(7) 12_755 . . 10_556 ?
C3 C2 C1 C2 127.02(10) . . . 12_755 ?
C3 C2 C1 C5 -121.34(11) . . . . ?
C1 C2 C3 C4 176.81(9) . . . . ?
C7 C7 C6 C5 0.000(0) 10_556 . . . ?
C7 C6 C5 C1 180.000(0) . . . . ?
C7 C6 C5 C5 0.000(0) . . . 10_556 ?

_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 1.220
_oxdiff_exptl_absorpt_empirical_full_min 0.885


