# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mads_a
_database_code_depnum_ccdc_archive 'CCDC 2045576'
loop_
_audit_author_name
_audit_author_address
'Mads Sondrup Moeller'
;University of Southern Denmark 
Denmark
;
_audit_update_record             
;
2020-11-20 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
"(N,N'-Ethylene-bis(salicylideneiminato))-cyanomethyl-cobalt(iii) benzene solvate"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H16 Co N3 O2, C3 H3'
_chemical_formula_sum            'C21 H19 Co N3 O2'
_chemical_formula_weight         404.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.0129(2)
_cell_length_b                   12.4615(2)
_cell_length_c                   13.5740(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.732(2)
_cell_angle_gamma                90
_cell_volume                     1801.62(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4408
_cell_measurement_theta_min      4.6150
_cell_measurement_theta_max      74.3760

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.013
_exptl_absorpt_coefficient_mu    7.644
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2923
_diffrn_reflns_number            9583
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.634
_diffrn_reflns_theta_max         74.229
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3544
_reflns_number_gt                3118
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+0.5585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3544
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.37945(3) 0.53205(2) 0.41909(2) 0.01540(9) Uani 1 1 d . . . . .
O1 O 0.46999(11) 0.58183(10) 0.55176(10) 0.0179(3) Uani 1 1 d . . . . .
O2 O 0.47339(12) 0.63045(10) 0.36193(10) 0.0185(3) Uani 1 1 d . . . . .
N1 N 0.28834(14) 0.43311(13) 0.47713(12) 0.0189(3) Uani 1 1 d . . . . .
N2 N 0.29648(14) 0.46985(12) 0.29351(12) 0.0189(3) Uani 1 1 d . . . . .
N3 N 0.0253(2) 0.58410(19) 0.3935(2) 0.0594(7) Uani 1 1 d . . . . .
C1 C 0.41105(16) 0.59269(15) 0.62707(14) 0.0180(4) Uani 1 1 d . . . . .
C2 C 0.45223(18) 0.67276(16) 0.70023(15) 0.0211(4) Uani 1 1 d . . . . .
H2 H 0.515240 0.721821 0.692625 0.025 Uiso 1 1 calc R U . . .
C3 C 0.40189(18) 0.68111(16) 0.78369(15) 0.0236(4) Uani 1 1 d . . . . .
H3 H 0.430136 0.736287 0.832429 0.028 Uiso 1 1 calc R U . . .
C4 C 0.31025(18) 0.60933(17) 0.79678(15) 0.0252(4) Uani 1 1 d . . . . .
H4 H 0.278870 0.613314 0.855722 0.030 Uiso 1 1 calc R U . . .
C5 C 0.26549(18) 0.53249(16) 0.72350(16) 0.0232(4) Uani 1 1 d . . . . .
H5 H 0.201635 0.484563 0.731567 0.028 Uiso 1 1 calc R U . . .
C6 C 0.31292(17) 0.52406(15) 0.63713(15) 0.0205(4) Uani 1 1 d . . . . .
C7 C 0.26483(17) 0.43940(16) 0.56430(15) 0.0207(4) Uani 1 1 d . . . . .
H7 H 0.213115 0.385809 0.582453 0.025 Uiso 1 1 calc R U . . .
C8 C 0.24331(18) 0.34241(16) 0.40876(16) 0.0236(4) Uani 1 1 d . . . . .
H8A H 0.172012 0.306538 0.427293 0.028 Uiso 1 1 calc R U . . .
H8AB H 0.311271 0.289269 0.413011 0.028 Uiso 1 1 calc R U . . .
C9 C 0.20201(18) 0.38880(16) 0.30223(16) 0.0239(4) Uani 1 1 d . . . . .
H9A H 0.197310 0.331598 0.250777 0.029 Uiso 1 1 calc R U . . .
H9AB H 0.118171 0.422412 0.291203 0.029 Uiso 1 1 calc R U . . .
C10 C 0.31514(18) 0.49154(16) 0.20591(15) 0.0213(4) Uani 1 1 d . . . . .
H10 H 0.267828 0.452206 0.149074 0.026 Uiso 1 1 calc R U . . .
C11 C 0.40169(17) 0.57039(15) 0.18689(14) 0.0190(4) Uani 1 1 d . . . . .
C12 C 0.41810(19) 0.57885(16) 0.08764(15) 0.0238(4) Uani 1 1 d . . . . .
H12 H 0.369719 0.534250 0.035464 0.029 Uiso 1 1 calc R U . . .
C13 C 0.50189(19) 0.64959(16) 0.06412(16) 0.0246(4) Uani 1 1 d . . . . .
H13 H 0.512298 0.653342 -0.003156 0.030 Uiso 1 1 calc R U . . .
C14 C 0.57188(18) 0.71624(16) 0.14094(16) 0.0236(4) Uani 1 1 d . . . . .
H14 H 0.629490 0.766189 0.125403 0.028 Uiso 1 1 calc R U . . .
C15 C 0.55800(17) 0.71007(15) 0.23842(15) 0.0204(4) Uani 1 1 d . . . . .
H15 H 0.605399 0.757099 0.288826 0.024 Uiso 1 1 calc R U . . .
C16 C 0.47535(17) 0.63588(14) 0.26618(14) 0.0177(4) Uani 1 1 d . . . . .
C17 C 0.25190(17) 0.64612(16) 0.40335(16) 0.0227(4) Uani 1 1 d . . . . .
H17A H 0.278417 0.696223 0.461462 0.027 Uiso 1 1 calc R U . . .
H17B H 0.251455 0.686883 0.340657 0.027 Uiso 1 1 calc R U . . .
C18 C 0.1258(2) 0.61275(17) 0.39778(19) 0.0326(5) Uani 1 1 d . . . . .
C19 C 0.5068(2) 0.10910(18) 0.5171(2) 0.0402(6) Uani 1 1 d . . . . .
H19 H 0.511222 0.184295 0.529017 0.048 Uiso 1 1 calc R U . . .
C20 C 0.4579(2) 0.0428(2) 0.57793(19) 0.0399(6) Uani 1 1 d . . . . .
H20 H 0.428743 0.072279 0.632245 0.048 Uiso 1 1 calc R U . . .
C21 C 0.4507(2) -0.0662(2) 0.5609(2) 0.0412(6) Uani 1 1 d . . . . .
H21 H 0.416450 -0.111629 0.603227 0.049 Uiso 1 1 calc R U . . .


_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 N2 1.8840(16) . ?
Co1 N1 1.8841(16) . ?
Co1 O2 1.8931(13) . ?
Co1 O1 1.9259(13) . ?
Co1 C17 1.9716(19) . ?
Co1 O1 2.1415(13) 3_666 ?
O1 C1 1.350(2) . ?
O2 C16 1.307(2) . ?
N1 C7 1.276(3) . ?
N1 C8 1.466(2) . ?
N2 C10 1.286(3) . ?
N2 C9 1.476(2) . ?
N3 C18 1.151(3) . ?
C1 C2 1.399(3) . ?
C1 C6 1.412(3) . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.451(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.516(3) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 C11 1.437(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.408(3) . ?
C11 C16 1.428(3) . ?
C12 C13 1.371(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.414(3) . ?
C15 H15 0.9500 . ?
C17 C18 1.433(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 C21 1.371(4) 3_656 ?
C19 C20 1.371(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N1 85.51(7) . . ?
N2 Co1 O2 94.91(6) . . ?
N1 Co1 O2 179.10(6) . . ?
N2 Co1 O1 174.43(6) . . ?
N1 Co1 O1 91.37(6) . . ?
O2 Co1 O1 88.15(5) . . ?
N2 Co1 C17 91.74(8) . . ?
N1 Co1 C17 94.39(7) . . ?
O2 Co1 C17 86.40(7) . . ?
O1 Co1 C17 93.11(7) . . ?
N2 Co1 O1 93.96(6) . 3_666 ?
N1 Co1 O1 87.63(6) . 3_666 ?
O2 Co1 O1 91.54(5) . 3_666 ?
O1 Co1 O1 81.27(5) . 3_666 ?
C17 Co1 O1 174.08(7) . 3_666 ?
C1 O1 Co1 120.40(11) . . ?
C1 O1 Co1 115.17(11) . 3_666 ?
Co1 O1 Co1 98.73(5) . 3_666 ?
C16 O2 Co1 126.15(12) . . ?
C7 N1 C8 121.22(16) . . ?
C7 N1 Co1 127.06(14) . . ?
C8 N1 Co1 111.72(12) . . ?
C10 N2 C9 119.97(16) . . ?
C10 N2 Co1 126.54(13) . . ?
C9 N2 Co1 113.49(12) . . ?
O1 C1 C2 118.51(16) . . ?
O1 C1 C6 122.68(17) . . ?
C2 C1 C6 118.76(17) . . ?
C3 C2 C1 120.59(18) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.61(19) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.44(18) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.94(18) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.48(18) . . ?
C5 C6 C7 118.35(17) . . ?
C1 C6 C7 122.03(17) . . ?
N1 C7 C6 123.47(17) . . ?
N1 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
N1 C8 C9 106.32(16) . . ?
N1 C8 H8A 110.5 . . ?
C9 C8 H8A 110.5 . . ?
N1 C8 H8AB 110.5 . . ?
C9 C8 H8AB 110.5 . . ?
H8A C8 H8AB 108.7 . . ?
N2 C9 C8 106.91(15) . . ?
N2 C9 H9A 110.3 . . ?
C8 C9 H9A 110.3 . . ?
N2 C9 H9AB 110.3 . . ?
C8 C9 H9AB 110.3 . . ?
H9A C9 H9AB 108.6 . . ?
N2 C10 C11 125.38(18) . . ?
N2 C10 H10 117.3 . . ?
C11 C10 H10 117.3 . . ?
C12 C11 C16 119.46(17) . . ?
C12 C11 C10 118.38(17) . . ?
C16 C11 C10 122.08(17) . . ?
C13 C12 C11 121.91(19) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 118.90(18) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 120.62(18) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 122.05(18) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
O2 C16 C15 118.25(17) . . ?
O2 C16 C11 124.75(17) . . ?
C15 C16 C11 116.98(17) . . ?
C18 C17 Co1 116.78(14) . . ?
C18 C17 H17A 108.1 . . ?
Co1 C17 H17A 108.1 . . ?
C18 C17 H17B 108.1 . . ?
Co1 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
N3 C18 C17 178.8(2) . . ?
C21 C19 C20 119.6(2) 3_656 . ?
C21 C19 H19 120.2 3_656 . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C19 C21 C20 119.9(2) 3_656 . ?
C19 C21 H21 120.1 3_656 . ?
C20 C21 H21 120.1 . . ?

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.050


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene/Methanol'
####################################################################### 
# 
# 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_mads_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2045579'
loop_
_audit_author_name
_audit_author_address
'Mads Sondrup Moeller'
;University of Southern Denmark 
Denmark
;
_audit_update_record             
;
2020-11-20 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
"(N,N'-Ethylene-bis(salicylideneiminato))-nitromethyl-cobalt(iii) nitromethane solvate"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H16 Co N3 O4, C H3 N O2'
_chemical_formula_sum            'C18 H19 Co N4 O6'
_chemical_formula_weight         446.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.04280(10)
_cell_length_b                   13.78740(10)
_cell_length_c                   13.33000(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.7900(10)
_cell_angle_gamma                90
_cell_volume                     1828.69(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20387
_cell_measurement_theta_min      4.6190
_cell_measurement_theta_max      74.6320

_exptl_crystal_description       cube
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    7.775
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2923
_diffrn_reflns_number            40063
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.636
_diffrn_reflns_theta_max         74.797
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3716
_reflns_number_gt                3603
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+2.0587P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3716
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.37283(3) 0.53775(2) 0.43267(2) 0.01118(11) Uani 1 1 d . . . . .
O1 O 0.47533(13) 0.63653(10) 0.38260(10) 0.0146(3) Uani 1 1 d . . . . .
O2 O 0.46640(13) 0.56446(10) 0.56564(10) 0.0136(3) Uani 1 1 d . . . . .
O3 O 0.21212(18) 0.73470(14) 0.30810(15) 0.0394(5) Uani 1 1 d . . . . .
O4 O 0.05015(17) 0.63730(13) 0.32666(14) 0.0335(4) Uani 1 1 d . . . . .
O5 O 0.6818(2) 0.10618(17) 0.50107(17) 0.0472(5) Uani 1 1 d . . . . .
O6 O 0.5218(2) 0.06926(15) 0.58491(13) 0.0357(4) Uani 1 1 d . . . . .
N1 N 0.29059(16) 0.49726(12) 0.30460(12) 0.0143(3) Uani 1 1 d . . . . .
N2 N 0.27096(16) 0.43897(12) 0.48397(12) 0.0148(3) Uani 1 1 d . . . . .
N3 N 0.16166(18) 0.67264(13) 0.35641(14) 0.0209(4) Uani 1 1 d . . . . .
N4 N 0.5652(2) 0.11194(15) 0.51638(15) 0.0286(4) Uani 1 1 d . . . . .
C1 C 0.48675(19) 0.65248(14) 0.28733(15) 0.0151(4) Uani 1 1 d . . . . .
C2 C 0.5740(2) 0.72772(15) 0.26463(15) 0.0186(4) Uani 1 1 d . . . . .
H2 H 0.613488 0.769129 0.317393 0.022 Uiso 1 1 calc R U . . .
C3 C 0.6025(2) 0.74196(16) 0.16764(16) 0.0196(4) Uani 1 1 d . . . . .
H3 H 0.663319 0.791824 0.154867 0.023 Uiso 1 1 calc R U . . .
C4 C 0.5431(2) 0.68386(16) 0.08718(15) 0.0201(4) Uani 1 1 d . . . . .
H4 H 0.565420 0.692728 0.020779 0.024 Uiso 1 1 calc R U . . .
C5 C 0.4523(2) 0.61411(15) 0.10612(15) 0.0182(4) Uani 1 1 d . . . . .
H5 H 0.409590 0.576160 0.051537 0.022 Uiso 1 1 calc R U . . .
C6 C 0.4207(2) 0.59726(15) 0.20490(15) 0.0155(4) Uani 1 1 d . . . . .
C7 C 0.3239(2) 0.52352(15) 0.21843(15) 0.0160(4) Uani 1 1 d . . . . .
H7 H 0.281078 0.491623 0.159560 0.019 Uiso 1 1 calc R U . . .
C8 C 0.1835(2) 0.42447(15) 0.30873(15) 0.0173(4) Uani 1 1 d . . . . .
H8A H 0.177204 0.380875 0.249267 0.021 Uiso 1 1 calc R U . . .
H8AB H 0.095541 0.456720 0.309444 0.021 Uiso 1 1 calc R U . . .
C9 C 0.2224(2) 0.36761(15) 0.40585(15) 0.0179(4) Uani 1 1 d . . . . .
H9A H 0.143642 0.332256 0.424779 0.022 Uiso 1 1 calc R U . . .
H9AB H 0.293801 0.320063 0.397243 0.022 Uiso 1 1 calc R U . . .
C10 C 0.24221(19) 0.43229(15) 0.57450(15) 0.0165(4) Uani 1 1 d . . . . .
H10 H 0.186217 0.380381 0.589973 0.020 Uiso 1 1 calc R U . . .
C11 C 0.29075(19) 0.49990(15) 0.65455(15) 0.0157(4) Uani 1 1 d . . . . .
C12 C 0.2325(2) 0.49773(16) 0.74460(16) 0.0184(4) Uani 1 1 d . . . . .
H12 H 0.162351 0.452866 0.751143 0.022 Uiso 1 1 calc R U . . .
C13 C 0.2754(2) 0.55973(17) 0.82370(16) 0.0203(4) Uani 1 1 d . . . . .
H13 H 0.235291 0.557591 0.884242 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3782(2) 0.62549(16) 0.81386(15) 0.0190(4) Uani 1 1 d . . . . .
H14 H 0.406617 0.669393 0.867415 0.023 Uiso 1 1 calc R U . . .
C15 C 0.4395(2) 0.62749(15) 0.72642(15) 0.0162(4) Uani 1 1 d . . . . .
H15 H 0.509687 0.672569 0.720991 0.019 Uiso 1 1 calc R U . . .
C16 C 0.39899(19) 0.56392(15) 0.64643(14) 0.0142(4) Uani 1 1 d . . . . .
C17 C 0.2355(2) 0.63565(15) 0.45083(15) 0.0175(4) Uani 1 1 d . . . . .
H17A H 0.170417 0.606906 0.491867 0.021 Uiso 1 1 calc R U . . .
H17B H 0.279623 0.690845 0.489550 0.021 Uiso 1 1 calc R U . . .
C18 C 0.4736(3) 0.1754(2) 0.4509(2) 0.0447(7) Uani 1 1 d . . . . .
H18A H 0.380765 0.153662 0.451459 0.067 Uiso 1 1 calc R U . . .
H18B H 0.495764 0.172756 0.381626 0.067 Uiso 1 1 calc R U . . .
H18C H 0.483009 0.242213 0.476040 0.067 Uiso 1 1 calc R U . . .


_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 N1 1.8778(16) . ?
Co1 O1 1.8831(14) . ?
Co1 N2 1.8864(17) . ?
Co1 O2 1.9257(13) . ?
Co1 C17 1.968(2) . ?
Co1 O2 2.1408(14) 3_666 ?
O1 C1 1.309(2) . ?
O2 C16 1.348(2) . ?
O3 N3 1.222(3) . ?
O4 N3 1.236(2) . ?
O5 N4 1.218(3) . ?
O6 N4 1.216(3) . ?
N1 C7 1.291(3) . ?
N1 C8 1.477(2) . ?
N2 C10 1.282(3) . ?
N2 C9 1.467(2) . ?
N3 C17 1.463(3) . ?
N4 C18 1.469(3) . ?
C1 C2 1.416(3) . ?
C1 C6 1.425(3) . ?
C2 C3 1.376(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.415(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.435(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.519(3) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 C11 1.451(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.405(3) . ?
C11 C16 1.416(3) . ?
C12 C13 1.380(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(3) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
N1 Co1 O1 94.99(7) . . ?
N1 Co1 N2 85.50(7) . . ?
O1 Co1 N2 179.51(7) . . ?
N1 Co1 O2 173.33(7) . . ?
O1 Co1 O2 88.05(6) . . ?
N2 Co1 O2 91.46(7) . . ?
N1 Co1 C17 94.96(8) . . ?
O1 Co1 C17 88.48(8) . . ?
N2 Co1 C17 91.55(8) . . ?
O2 Co1 C17 91.05(7) . . ?
N1 Co1 O2 92.98(6) . 3_666 ?
O1 Co1 O2 91.84(6) . 3_666 ?
N2 Co1 O2 88.07(6) . 3_666 ?
O2 Co1 O2 80.96(6) . 3_666 ?
C17 Co1 O2 172.00(7) . 3_666 ?
C1 O1 Co1 126.11(12) . . ?
C16 O2 Co1 119.94(12) . . ?
C16 O2 Co1 116.61(11) . 3_666 ?
Co1 O2 Co1 99.03(6) . 3_666 ?
C7 N1 C8 120.09(17) . . ?
C7 N1 Co1 126.20(14) . . ?
C8 N1 Co1 113.62(12) . . ?
C10 N2 C9 121.62(17) . . ?
C10 N2 Co1 126.55(14) . . ?
C9 N2 Co1 111.81(12) . . ?
O3 N3 O4 122.0(2) . . ?
O3 N3 C17 119.97(19) . . ?
O4 N3 C17 118.03(18) . . ?
O6 N4 O5 123.0(2) . . ?
O6 N4 C18 118.4(2) . . ?
O5 N4 C18 118.6(2) . . ?
O1 C1 C2 117.92(17) . . ?
O1 C1 C6 124.43(18) . . ?
C2 C1 C6 117.62(18) . . ?
C3 C2 C1 121.26(19) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120.98(19) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 118.90(19) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.67(19) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.34(18) . . ?
C5 C6 C7 118.34(18) . . ?
C1 C6 C7 122.31(18) . . ?
N1 C7 C6 124.90(18) . . ?
N1 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
N1 C8 C9 106.15(15) . . ?
N1 C8 H8A 110.5 . . ?
C9 C8 H8A 110.5 . . ?
N1 C8 H8AB 110.5 . . ?
C9 C8 H8AB 110.5 . . ?
H8A C8 H8AB 108.7 . . ?
N2 C9 C8 106.33(16) . . ?
N2 C9 H9A 110.5 . . ?
C8 C9 H9A 110.5 . . ?
N2 C9 H9AB 110.5 . . ?
C8 C9 H9AB 110.5 . . ?
H9A C9 H9AB 108.7 . . ?
N2 C10 C11 123.40(18) . . ?
N2 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C12 C11 C16 119.45(18) . . ?
C12 C11 C10 118.51(18) . . ?
C16 C11 C10 121.96(18) . . ?
C13 C12 C11 121.07(19) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.33(19) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 120.65(19) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.73(19) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
O2 C16 C15 118.72(18) . . ?
O2 C16 C11 122.59(18) . . ?
C15 C16 C11 118.67(18) . . ?
N3 C17 Co1 114.53(14) . . ?
N3 C17 H17A 108.6 . . ?
Co1 C17 H17A 108.6 . . ?
N3 C17 H17B 108.6 . . ?
Co1 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.902
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_mads_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2045577'
loop_
_audit_author_name
_audit_author_address
'Mads Sondrup Moeller'
;University of Southern Denmark 
Denmark
;
_audit_update_record             
;
2020-11-20 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
"(N,N'-Ethylene-bis(salicylideneiminato))-acetonyl-cobalt(iii) benzene solvate"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H19 Co N2 O3, C3 H3'
_chemical_formula_sum            'C22 H22 Co N2 O3'
_chemical_formula_weight         421.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5754(2)
_cell_length_b                   11.5841(5)
_cell_length_c                   11.8530(4)
_cell_angle_alpha                110.095(3)
_cell_angle_beta                 103.433(2)
_cell_angle_gamma                94.087(3)
_cell_volume                     937.02(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    295.1(5)
_cell_measurement_reflns_used    10509
_cell_measurement_theta_min      4.1170
_cell_measurement_theta_max      74.4960

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             438
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    7.396
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2923
_diffrn_reflns_number            20763
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.120
_diffrn_reflns_theta_max         74.507
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3761
_reflns_number_gt                3522
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+0.3081P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3761
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.48259(3) 0.54153(2) 0.38526(2) 0.03184(9) Uani 1 1 d . . . . .
O1 O 0.40385(16) 0.59226(10) 0.53565(10) 0.0348(2) Uani 1 1 d . . . . .
O2 O 0.25564(16) 0.43237(11) 0.30180(10) 0.0376(3) Uani 1 1 d . . . . .
O3 O 0.4657(3) 0.71705(19) 0.17788(18) 0.0807(5) Uani 1 1 d . . . . .
N1 N 0.71011(19) 0.64865(13) 0.46969(13) 0.0365(3) Uani 1 1 d . . . . .
N2 N 0.5823(2) 0.48549(14) 0.24840(13) 0.0371(3) Uani 1 1 d . . . . .
C1 C 0.4437(2) 0.71196(15) 0.61380(15) 0.0347(3) Uani 1 1 d . . . . .
C2 C 0.3202(3) 0.76003(17) 0.68184(17) 0.0430(4) Uani 1 1 d . . . . .
H2 H 0.209609 0.710127 0.667969 0.052 Uiso 1 1 calc R U . . .
C3 C 0.3592(3) 0.88018(19) 0.76931(19) 0.0527(5) Uani 1 1 d . . . . .
H3 H 0.275639 0.909781 0.814330 0.063 Uiso 1 1 calc R U . . .
C4 C 0.5217(3) 0.95686(19) 0.7904(2) 0.0569(5) Uani 1 1 d . . . . .
H4 H 0.547825 1.037730 0.849430 0.068 Uiso 1 1 calc R U . . .
C5 C 0.6440(3) 0.91233(18) 0.72343(18) 0.0492(5) Uani 1 1 d . . . . .
H5 H 0.753283 0.963869 0.737915 0.059 Uiso 1 1 calc R U . . .
C6 C 0.6080(2) 0.79102(16) 0.63369(16) 0.0385(4) Uani 1 1 d . . . . .
C7 C 0.7432(2) 0.74807(17) 0.56732(17) 0.0400(4) Uani 1 1 d . . . . .
H7 H 0.860479 0.795276 0.597229 0.048 Uiso 1 1 calc R U . . .
C8 C 0.8542(2) 0.60610(18) 0.40872(18) 0.0445(4) Uani 1 1 d . . . . .
H8A H 0.904253 0.540923 0.433435 0.053 Uiso 1 1 calc R U . . .
H8AB H 0.953383 0.674654 0.431600 0.053 Uiso 1 1 calc R U . . .
C9 C 0.7634(3) 0.55679(19) 0.26938(18) 0.0455(4) Uani 1 1 d . . . . .
H9A H 0.749168 0.625178 0.240282 0.055 Uiso 1 1 calc R U . . .
H9AB H 0.837550 0.503518 0.224635 0.055 Uiso 1 1 calc R U . . .
C10 C 0.5087(3) 0.39356(17) 0.14373(16) 0.0404(4) Uani 1 1 d . . . . .
H10 H 0.576669 0.373269 0.085682 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3309(3) 0.32063(17) 0.11018(16) 0.0389(4) Uani 1 1 d . . . . .
C12 C 0.2718(3) 0.22162(19) -0.00723(17) 0.0488(4) Uani 1 1 d . . . . .
H12 H 0.349103 0.206418 -0.059400 0.059 Uiso 1 1 calc R U . . .
C13 C 0.1044(3) 0.1478(2) -0.04605(18) 0.0552(5) Uani 1 1 d . . . . .
H13 H 0.068591 0.082479 -0.123383 0.066 Uiso 1 1 calc R U . . .
C14 C -0.0119(3) 0.17109(19) 0.03096(19) 0.0518(5) Uani 1 1 d . . . . .
H14 H -0.126376 0.120988 0.004902 0.062 Uiso 1 1 calc R U . . .
C15 C 0.0400(3) 0.26739(18) 0.14540(17) 0.0451(4) Uani 1 1 d . . . . .
H15 H -0.041520 0.282091 0.194639 0.054 Uiso 1 1 calc R U . . .
C16 C 0.2133(2) 0.34447(16) 0.19019(15) 0.0356(4) Uani 1 1 d . . . . .
C17 C 0.3722(3) 0.67690(18) 0.33841(17) 0.0445(4) Uani 1 1 d . . . . .
H17A H 0.252745 0.678709 0.355068 0.053 Uiso 1 1 calc R U . . .
H17B H 0.449219 0.755967 0.393357 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3479(3) 0.66848(19) 0.20954(19) 0.0488(5) Uani 1 1 d . . . . .
C19 C 0.1720(4) 0.5993(3) 0.1142(2) 0.0726(7) Uani 1 1 d . . . . .
H19A H 0.089400 0.656795 0.105649 0.109 Uiso 1 1 calc R U . . .
H19B H 0.117027 0.538915 0.140006 0.109 Uiso 1 1 calc R U . . .
H19C H 0.196280 0.557621 0.035373 0.109 Uiso 1 1 calc R U . . .
C20 C 0.1758(4) -0.0234(3) 0.5087(3) 0.0786(7) Uani 1 1 d . . . . .
H20 H 0.295245 -0.039806 0.514339 0.094 Uiso 1 1 calc R U . . .
C21 C 0.1382(4) 0.0652(3) 0.6060(3) 0.0766(8) Uani 1 1 d . . . . .
H21 H 0.232164 0.109885 0.678042 0.092 Uiso 1 1 calc R U . . .
C22 C -0.0369(5) 0.0887(2) 0.5982(3) 0.0763(8) Uani 1 1 d . . . . .
H22 H -0.062623 0.148967 0.665147 0.092 Uiso 1 1 calc R U . . .


_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 N2 1.8813(14) . ?
Co1 N1 1.8848(14) . ?
Co1 O2 1.8905(12) . ?
Co1 O1 1.9242(11) . ?
Co1 C17 2.0091(19) . ?
Co1 O1 2.1989(12) 2_666 ?
O1 C1 1.342(2) . ?
O2 C16 1.312(2) . ?
O3 C18 1.218(2) . ?
N1 C7 1.279(2) . ?
N1 C8 1.468(2) . ?
N2 C10 1.292(2) . ?
N2 C9 1.471(2) . ?
C1 C2 1.397(2) . ?
C1 C6 1.413(2) . ?
C2 C3 1.381(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.447(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.515(3) . ?
C8 H8A 0.9700 . ?
C8 H8AB 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9AB 0.9700 . ?
C10 C11 1.429(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.412(2) . ?
C11 C16 1.420(2) . ?
C12 C13 1.362(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.409(2) . ?
C15 H15 0.9300 . ?
C17 C18 1.463(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.490(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.359(4) . ?
C20 C22 1.376(4) 2_556 ?
C20 H20 0.9300 . ?
C21 C22 1.361(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?

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
N2 Co1 N1 85.56(6) . . ?
N2 Co1 O2 94.58(6) . . ?
N1 Co1 O2 179.11(6) . . ?
N2 Co1 O1 173.31(6) . . ?
N1 Co1 O1 91.13(5) . . ?
O2 Co1 O1 88.64(5) . . ?
N2 Co1 C17 95.16(7) . . ?
N1 Co1 C17 90.84(7) . . ?
O2 Co1 C17 90.02(7) . . ?
O1 Co1 C17 90.69(7) . . ?
N2 Co1 O1 93.28(5) . 2_666 ?
N1 Co1 O1 87.65(5) . 2_666 ?
O2 Co1 O1 91.46(5) . 2_666 ?
O1 Co1 O1 80.77(5) . 2_666 ?
C17 Co1 O1 171.29(6) . 2_666 ?
C1 O1 Co1 120.24(10) . . ?
C1 O1 Co1 115.65(10) . 2_666 ?
Co1 O1 Co1 99.23(5) . 2_666 ?
C16 O2 Co1 126.39(11) . . ?
C7 N1 C8 121.46(15) . . ?
C7 N1 Co1 126.82(12) . . ?
C8 N1 Co1 111.71(11) . . ?
C10 N2 C9 119.83(14) . . ?
C10 N2 Co1 126.65(12) . . ?
C9 N2 Co1 113.52(11) . . ?
O1 C1 C2 118.74(15) . . ?
O1 C1 C6 123.00(15) . . ?
C2 C1 C6 118.22(16) . . ?
C3 C2 C1 121.30(18) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 120.45(19) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.31(18) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.57(19) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.10(17) . . ?
C5 C6 C7 119.27(17) . . ?
C1 C6 C7 121.58(15) . . ?
N1 C7 C6 123.51(16) . . ?
N1 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
N1 C8 C9 106.35(15) . . ?
N1 C8 H8A 110.5 . . ?
C9 C8 H8A 110.5 . . ?
N1 C8 H8AB 110.5 . . ?
C9 C8 H8AB 110.5 . . ?
H8A C8 H8AB 108.7 . . ?
N2 C9 C8 106.87(14) . . ?
N2 C9 H9A 110.3 . . ?
C8 C9 H9A 110.3 . . ?
N2 C9 H9AB 110.3 . . ?
C8 C9 H9AB 110.3 . . ?
H9A C9 H9AB 108.6 . . ?
N2 C10 C11 125.14(16) . . ?
N2 C10 H10 117.4 . . ?
C11 C10 H10 117.4 . . ?
C12 C11 C16 119.42(17) . . ?
C12 C11 C10 118.13(16) . . ?
C16 C11 C10 122.45(15) . . ?
C13 C12 C11 121.71(18) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 119.26(18) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 120.76(19) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 121.81(18) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
O2 C16 C15 118.50(15) . . ?
O2 C16 C11 124.47(16) . . ?
C15 C16 C11 117.03(16) . . ?
C18 C17 Co1 117.28(14) . . ?
C18 C17 H17A 108.0 . . ?
Co1 C17 H17A 108.0 . . ?
C18 C17 H17B 108.0 . . ?
Co1 C17 H17B 108.0 . . ?
H17A C17 H17B 107.2 . . ?
O3 C18 C17 122.3(2) . . ?
O3 C18 C19 118.9(2) . . ?
C17 C18 C19 118.82(19) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 119.9(3) . 2_556 ?
C21 C20 H20 120.0 . . ?
C22 C20 H20 120.0 2_556 . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C20 120.0(3) . 2_556 ?
C21 C22 H22 120.0 . . ?
C20 C22 H22 120.0 2_556 . ?

_refine_diff_density_max         0.211
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_mads_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 2045583'
loop_
_audit_author_name
_audit_author_address
'Mads Sondrup Moeller'
;University of Southern Denmark 
Denmark
;
_audit_update_record             
;
2020-11-20 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
"(N,N'-Ethylene-bis(salicylideneiminato))-acetonyl-cobalt(iii) methanol solvate"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H23 Co N2 O4'
_chemical_formula_sum            'C20 H23 Co N2 O4'
_chemical_formula_weight         414.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.5674(2)
_cell_length_b                   19.9473(5)
_cell_length_c                   12.5497(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.379(3)
_cell_angle_gamma                90
_cell_volume                     1869.04(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7140
_cell_measurement_theta_min      4.1870
_cell_measurement_theta_max      74.4430

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.018
_exptl_absorpt_coefficient_mu    7.442
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78984
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2923
_diffrn_reflns_number            7723
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.202
_diffrn_reflns_theta_max         74.577
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7723
_reflns_number_gt                5925
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0738P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7723
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.81031(7) 0.31071(2) 0.39684(4) 0.01396(14) Uani 1 1 d . . . . .
H1 H 1.135(8) 0.272(2) 0.378(4) 0.050(14) Uiso 1 1 d . . . . .
O1 O 0.6565(3) 0.25284(9) 0.30413(16) 0.0169(4) Uani 1 1 d . . . . .
O2 O 0.8453(3) 0.35741(9) 0.26979(16) 0.0184(4) Uani 1 1 d . . . . .
O3 O 0.3527(3) 0.31236(11) 0.42591(18) 0.0242(5) Uani 1 1 d . . . . .
O4 O 1.0348(3) 0.24977(11) 0.37218(17) 0.0195(5) Uani 1 1 d . . . . .
N1 N 0.7807(4) 0.26336(12) 0.52232(19) 0.0180(5) Uani 1 1 d . . . . .
N2 N 0.9783(4) 0.36273(12) 0.48849(19) 0.0182(5) Uani 1 1 d . . . . .
C1 C 0.5848(4) 0.19670(14) 0.3303(2) 0.0169(6) Uani 1 1 d . . . . .
C2 C 0.4868(4) 0.15721(15) 0.2473(3) 0.0206(6) Uani 1 1 d . . . . .
H2 H 0.467542 0.173486 0.175206 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4186(5) 0.09530(15) 0.2694(3) 0.0248(7) Uani 1 1 d . . . . .
H3 H 0.357052 0.069172 0.211727 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4385(5) 0.07043(15) 0.3747(3) 0.0259(7) Uani 1 1 d . . . . .
H4 H 0.392524 0.027617 0.388912 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5263(5) 0.10938(15) 0.4576(3) 0.0235(7) Uani 1 1 d . . . . .
H5 H 0.537011 0.093521 0.529712 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6005(4) 0.17196(14) 0.4381(2) 0.0179(6) Uani 1 1 d . . . . .
C7 C 0.6940(4) 0.20867(15) 0.5289(2) 0.0200(6) Uani 1 1 d . . . . .
H7 H 0.691349 0.191049 0.598899 0.024 Uiso 1 1 calc R U . . .
C8 C 0.8679(5) 0.29627(16) 0.6227(2) 0.0220(7) Uani 1 1 d . . . . .
H8A H 0.903603 0.262489 0.679928 0.026 Uiso 1 1 calc R U . . .
H8AB H 0.784678 0.328506 0.648407 0.026 Uiso 1 1 calc R U . . .
C9 C 1.0305(5) 0.33227(16) 0.5963(2) 0.0220(7) Uani 1 1 d . . . . .
H9A H 1.069561 0.367370 0.650812 0.026 Uiso 1 1 calc R U . . .
H9AB H 1.130420 0.300333 0.595591 0.026 Uiso 1 1 calc R U . . .
C10 C 1.0607(4) 0.41523(15) 0.4636(2) 0.0187(6) Uani 1 1 d . . . . .
H10 H 1.141055 0.436527 0.519436 0.022 Uiso 1 1 calc R U . . .
C11 C 1.0405(4) 0.44421(14) 0.3574(2) 0.0190(6) Uani 1 1 d . . . . .
C12 C 1.1408(5) 0.50228(15) 0.3440(3) 0.0231(7) Uani 1 1 d . . . . .
H12 H 1.210952 0.522136 0.405605 0.028 Uiso 1 1 calc R U . . .
C13 C 1.1398(5) 0.53098(15) 0.2443(3) 0.0255(7) Uani 1 1 d . . . . .
H13 H 1.209118 0.569818 0.236317 0.031 Uiso 1 1 calc R U . . .
C14 C 1.0339(5) 0.50137(15) 0.1550(3) 0.0245(7) Uani 1 1 d . . . . .
H14 H 1.029096 0.521307 0.085831 0.029 Uiso 1 1 calc R U . . .
C15 C 0.9368(5) 0.44423(15) 0.1647(2) 0.0210(6) Uani 1 1 d . . . . .
H15 H 0.868431 0.425070 0.101851 0.025 Uiso 1 1 calc R U . . .
C16 C 0.9359(4) 0.41312(13) 0.2660(2) 0.0166(6) Uani 1 1 d . . . . .
C17 C 0.6145(4) 0.37443(15) 0.4176(3) 0.0204(6) Uani 1 1 d . . . . .
H17A H 0.616631 0.382888 0.495513 0.025 Uiso 1 1 calc R U . . .
H17B H 0.631123 0.417705 0.381866 0.025 Uiso 1 1 calc R U . . .
C18 C 0.4419(4) 0.34401(15) 0.3697(3) 0.0212(6) Uani 1 1 d . . . . .
C19 C 0.3776(5) 0.35465(18) 0.2508(3) 0.0278(7) Uani 1 1 d . . . . .
H19A H 0.331783 0.400447 0.238684 0.042 Uiso 1 1 calc R U . . .
H19B H 0.281816 0.322612 0.225298 0.042 Uiso 1 1 calc R U . . .
H19C H 0.477347 0.347818 0.210988 0.042 Uiso 1 1 calc R U . . .
C20 C 1.0705(5) 0.18361(15) 0.4114(3) 0.0269(7) Uani 1 1 d . . . . .
H20A H 1.104296 0.184674 0.490172 0.040 Uiso 1 1 calc R U . . .
H20B H 1.168909 0.164508 0.379235 0.040 Uiso 1 1 calc R U . . .
H20C H 0.963093 0.155949 0.391918 0.040 Uiso 1 1 calc R U . . .


_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 N1 1.881(2) . ?
Co1 N2 1.881(3) . ?
Co1 O1 1.897(2) . ?
Co1 O2 1.902(2) . ?
Co1 C17 2.001(3) . ?
Co1 O4 2.152(2) . ?
O1 C1 1.310(4) . ?
O2 C16 1.311(4) . ?
O3 C18 1.228(4) . ?
O4 C20 1.419(4) . ?
O4 H1 0.87(6) . ?
N1 C7 1.282(4) . ?
N1 C8 1.477(4) . ?
N2 C10 1.283(4) . ?
N2 C9 1.477(4) . ?
C1 C2 1.416(4) . ?
C1 C6 1.426(4) . ?
C2 C3 1.384(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.439(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.508(5) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 C11 1.438(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.410(4) . ?
C11 C16 1.425(4) . ?
C12 C13 1.375(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.416(4) . ?
C15 H15 0.9500 . ?
C17 C18 1.476(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.507(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
N1 Co1 N2 85.75(11) . . ?
N1 Co1 O1 93.61(10) . . ?
N2 Co1 O1 175.15(10) . . ?
N1 Co1 O2 178.64(11) . . ?
N2 Co1 O2 94.01(10) . . ?
O1 Co1 O2 86.51(9) . . ?
N1 Co1 C17 91.05(12) . . ?
N2 Co1 C17 90.63(12) . . ?
O1 Co1 C17 94.19(11) . . ?
O2 Co1 C17 90.29(11) . . ?
N1 Co1 O4 92.36(10) . . ?
N2 Co1 O4 85.92(10) . . ?
O1 Co1 O4 89.30(9) . . ?
O2 Co1 O4 86.28(9) . . ?
C17 Co1 O4 174.96(11) . . ?
C1 O1 Co1 127.18(19) . . ?
C16 O2 Co1 126.20(18) . . ?
C20 O4 Co1 125.9(2) . . ?
C20 O4 H1 109(3) . . ?
Co1 O4 H1 114(3) . . ?
C7 N1 C8 119.1(2) . . ?
C7 N1 Co1 127.8(2) . . ?
C8 N1 Co1 113.15(19) . . ?
C10 N2 C9 119.4(3) . . ?
C10 N2 Co1 127.4(2) . . ?
C9 N2 Co1 112.72(19) . . ?
O1 C1 C2 118.7(3) . . ?
O1 C1 C6 124.0(3) . . ?
C2 C1 C6 117.3(3) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 121.4(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 C7 118.2(3) . . ?
C1 C6 C7 121.9(3) . . ?
N1 C7 C6 125.0(3) . . ?
N1 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
N1 C8 C9 106.9(2) . . ?
N1 C8 H8A 110.3 . . ?
C9 C8 H8A 110.3 . . ?
N1 C8 H8AB 110.3 . . ?
C9 C8 H8AB 110.3 . . ?
H8A C8 H8AB 108.6 . . ?
N2 C9 C8 106.9(3) . . ?
N2 C9 H9A 110.3 . . ?
C8 C9 H9A 110.3 . . ?
N2 C9 H9AB 110.3 . . ?
C8 C9 H9AB 110.3 . . ?
H9A C9 H9AB 108.6 . . ?
N2 C10 C11 124.8(3) . . ?
N2 C10 H10 117.6 . . ?
C11 C10 H10 117.6 . . ?
C12 C11 C16 120.1(3) . . ?
C12 C11 C10 117.5(3) . . ?
C16 C11 C10 122.2(3) . . ?
C13 C12 C11 121.8(3) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 118.1(3) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 121.6(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
O2 C16 C15 118.9(3) . . ?
O2 C16 C11 124.4(3) . . ?
C15 C16 C11 116.7(3) . . ?
C18 C17 Co1 108.1(2) . . ?
C18 C17 H17A 110.1 . . ?
Co1 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
Co1 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
O3 C18 C17 120.7(3) . . ?
O3 C18 C19 121.5(3) . . ?
C17 C18 C19 117.8(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         0.945
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_mads_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2045581'
loop_
_audit_author_name
_audit_author_address
'Mads Sondrup Moeller'
;University of Southern Denmark 
Denmark
;
_audit_update_record             
;
2020-11-20 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;
_audit_creation_date             2020-06-17
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        
"(N,N'-Ethylene-bis(salicylideneiminato))-(2,2,2-trifluoroethoxy)-cobalt(iii) 2,2,2-trifluoroethanol solvate"
_chemical_formula_moiety         'C18 H16 Co F3 N2 O3, 2(C2 H3 F3 O)'
_chemical_formula_sum            'C22 H22 Co F9 N2 O5'
_chemical_formula_weight         624.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H20 N2 O5 Co F9'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3662(2)
_cell_length_b                   11.9220(3)
_cell_length_c                   13.0281(2)
_cell_angle_alpha                105.961(2)
_cell_angle_beta                 102.9240(10)
_cell_angle_gamma                109.030(2)
_cell_volume                     1241.20(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18968
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.5480
_cell_measurement_theta_min      3.7520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.404
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'intense red'
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Lath
_exptl_crystal_F_000             632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0190
0 1 0 0.0129
5 -4 -2 0.0711
-5 4 2 0.0596
0 2 -5 0.0102
0 -2 5 0.0114
0 -4 -5 0.0107

_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.022
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -1.0000 -0.0004 0.0124 -0.0857 -0.1196
-0.0000 1.0000 0.0004 -0.0124 0.0857 0.1196
5.0024 -4.0031 -2.0044 -0.0450 0.4864 -0.7317
-5.0024 4.0031 2.0044 0.0450 -0.4864 0.7317
-0.0006 2.0032 -5.0008 -0.6085 -0.0120 0.0047
0.0006 -2.0032 5.0008 0.6085 0.0120 -0.0047
-0.0005 -3.9968 -5.0031 -0.5339 -0.5260 -0.7128

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44153
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.456
_diffrn_reflns_theta_min         3.759
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2923
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00 123.00   1.00    7.18    --   54.00  80.00   8.98   97
  2  ω     73.00 169.00   1.00    7.18    --  100.40  77.00  60.00   96
  3  ω    137.00 168.00   1.00    7.18    --  100.40  61.00   0.00   31
  4  ω     88.00 169.00   1.00    7.18    --  100.40  30.00 150.00   81
  5  ω     82.00 107.00   1.00    7.18    --  100.40 -94.00   0.00   25
  6  ω     56.00 112.00   1.00    7.18    --  100.40-125.00 -30.00   56
  7  ω     54.00 109.00   1.00    7.18    --  100.40-107.00  -6.53   55
  8  ω     79.00 105.00   1.00    7.18    --  100.40 -94.00 120.00   26
  9  ω     77.00 104.00   1.00    7.18    --  100.40 -94.00 150.00   27
 10  ω     36.00  73.00   1.00    7.18    --  100.40 -94.00 150.00   37
 11  ω     28.00  71.00   1.00    7.18    --  100.40 -94.00 120.00   43
 12  ω     28.00 105.00   1.00    7.18    --  100.40 -94.00  60.00   77
 13  ω     27.00  66.00   1.00    7.18    --  100.40   0.00 120.00   39
 14  ω     30.00 127.00   1.00    7.18    --   58.00  80.00 122.45   97
 15  ω     73.00 169.00   1.00    7.18    --  100.40  77.00  90.00   96
 16  ω     74.00 155.00   1.00    7.18    --  100.40  77.00 -90.00   81
 17  ω     81.00 159.00   1.00    7.18    --  100.40  61.00-120.00   78
 18  ω     76.00 149.00   1.00    7.18    --  100.40  77.00-180.00   73
 19  ω     73.00 169.00   1.00    7.18    --  100.40  77.00-150.00   96
 20  ω     78.00 124.00   1.00    7.18    --  100.40  61.00   0.00   46
 21  ω     73.00 156.00   1.00    7.18    --  100.40  77.00  30.00   83
 22  ω     74.00 168.00   1.00    7.18    --  100.40  77.00 150.00   94
 23  ω     73.00 166.00   1.00    7.18    --  100.40  77.00 -60.00   93
 24  ω     46.00 143.00   1.00    7.18    --   74.00  80.00 -31.54   97
 25  ω     38.00 135.00   1.00    7.18    --   66.00  80.00  49.58   97
 26  ω     43.00 139.00   1.00    7.18    --   70.00  76.00 -65.41   96
 27  ω     34.00 131.00   1.00    7.18    --   62.00  79.00  18.87   97
 28  ω     27.00 123.00   1.00    7.18    --   54.00  78.00 -81.52   96
 29  ω     17.00  43.00   1.00    1.80    --   46.00  82.00 102.26   26
 30  ω     34.00 131.00   1.00    7.18    --   62.00  80.00 162.93   97
 31  ω     15.00  43.00   1.00    1.80    --   46.00  87.00 -19.56   28
 32  ω      0.00  32.00   1.00    1.80    --   34.00  95.00  31.87   32
 33  ω    -49.00 -23.00   1.00    1.80    --   14.00 145.00 140.31   26
 34  ω    -77.00  75.00   1.00    1.80    --   -0.75   0.00  90.00  152
 35  ω     33.00  65.00   1.00    7.18    --  100.40 -61.00-150.00   32
 36  ω     31.00 127.00   1.00    7.18    --  100.40 -77.00-180.00   96
 37  ω     29.00  69.00   1.00    7.18    --  100.40 -94.00   0.00   40
 38  ω    -41.00  44.00   1.00    1.80    --   26.00 -46.00-165.73   85
 39  ω    -11.00  15.00   1.00    1.80    --   26.00 102.00-130.48   26
 40  ω     14.00  42.00   1.00    1.80    --   46.00  91.00-157.78   28
 41  ω    -87.00 -15.00   1.00    7.18    --  -82.50 125.00 -30.00   72
 42  ω   -135.00 -38.00   1.00    7.18    --  -66.00 -79.00  48.26   97
 43  ω   -135.00 -38.00   1.00    7.18    --  -66.00 -80.00-100.10   97
 44  ω   -143.00 -47.00   1.00    7.18    --  -74.00 -76.00-174.28   96
 45  ω   -143.00 -47.00   1.00    7.18    --  -74.00 -76.00-142.85   96
 46  ω   -151.00 -58.00   1.00    7.18    --  -82.50 -68.00  26.04   93
 47  ω   -147.00 -52.00   1.00    7.18    --  -78.00 -74.00 147.79   95
 48  ω   -147.00 -50.00   1.00    7.18    --  -78.00 -79.00 129.13   97
 49  ω   -151.00 -54.00   1.00    7.18    --  -82.00 -79.00 175.98   97
 50  ω   -152.00 -55.00   1.00    7.18    --  -82.50 -78.00  87.50   97
 51  ω   -151.00 -57.00   1.00    7.18    --  -82.50 -71.00 -60.29   94
 52  ω   -152.00 -55.00   1.00    7.18    --  -82.50 -78.00-151.47   97
 53  ω   -151.00 -55.00   1.00    7.18    --  -82.50 -77.00  60.00   96
 54  ω   -151.00 -56.00   1.00    7.18    --  -82.50 -76.00-106.35   95
 55  ω   -151.00 -57.00   1.00    7.18    --  -82.50 -70.00 -20.98   94
 56  ω   -152.00 -55.00   1.00    7.18    --  -82.50 -78.00 -37.43   97
 57  ω   -152.00 -54.00   1.00    7.18    --  -82.50 -80.00 106.22   98
 58  ω   -151.00 -56.00   1.00    7.18    --  -82.50 -74.00   8.04   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0277736000
_diffrn_orient_matrix_UB_12      -0.0124763000
_diffrn_orient_matrix_UB_13      0.1166815000
_diffrn_orient_matrix_UB_21      0.1804833000
_diffrn_orient_matrix_UB_22      0.0856634000
_diffrn_orient_matrix_UB_23      0.0366929000
_diffrn_orient_matrix_UB_31      -0.0317657000
_diffrn_orient_matrix_UB_32      0.1195707000
_diffrn_orient_matrix_UB_33      0.0469621000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4574
_reflns_number_total             4979
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4979
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.036
_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)+(0.0470P)²+0.4028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0849
_refine_special_details          ?
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C17(H17A,H17B), C19(H19A,H19B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15)
2.c Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O4(H4A), O5(H5A)
;
_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 0.51142(3) 0.56364(3) 0.11908(2) 0.01164(9) Uani 1 1 d . . . . .
F1 F 0.22517(13) 0.85493(12) 0.16375(9) 0.0252(3) Uani 1 1 d . . . . .
F2 F 0.21550(16) 0.71181(14) 0.23618(12) 0.0396(3) Uani 1 1 d . . . . .
F3 F 0.40681(16) 0.90058(14) 0.32092(10) 0.0410(4) Uani 1 1 d . . . . .
F4 F 0.07022(18) 0.11412(17) 0.44121(14) 0.0597(5) Uani 1 1 d . . . . .
F5 F 0.07251(19) -0.07118(15) 0.36988(12) 0.0550(4) Uani 1 1 d . . . . .
F6 F 0.2190(2) 0.09097(15) 0.34198(11) 0.0537(4) Uani 1 1 d . . . . .
F7 F 0.6737(2) 0.16671(16) 0.44139(17) 0.0681(5) Uani 1 1 d . . . . .
F8 F 0.73916(18) 0.28887(16) 0.35167(11) 0.0444(4) Uani 1 1 d . . . . .
F9 F 0.91995(19) 0.29887(19) 0.49244(13) 0.0587(5) Uani 1 1 d . . . . .
O1 O 0.48538(13) 0.59536(12) -0.02076(10) 0.0126(3) Uani 1 1 d . . . . .
O2 O 0.28658(14) 0.48901(12) 0.07693(10) 0.0151(3) Uani 1 1 d . . . . .
O3 O 0.51481(14) 0.72165(13) 0.20690(10) 0.0169(3) Uani 1 1 d . . . . .
O4 O 0.39432(17) 0.21627(14) 0.57478(12) 0.0256(3) Uani 1 1 d . . . . .
H4A H 0.436(3) 0.2414(8) 0.656(2) 0.038 Uiso 1 1 calc R U . . .
O5 O 0.58076(19) 0.37238(17) 0.49381(13) 0.0328(4) Uani 1 1 d . . . . .
H5A H 0.521(2) 0.322(3) 0.515(2) 0.049 Uiso 1 1 calc R U . . .
N1 N 0.73808(17) 0.64278(15) 0.16165(12) 0.0146(3) Uani 1 1 d . . . . .
N2 N 0.55337(17) 0.52235(15) 0.24847(12) 0.0144(3) Uani 1 1 d . . . . .
C1 C 0.5814(2) 0.71117(17) -0.01779(15) 0.0139(4) Uani 1 1 d . . . . .
C2 C 0.5184(2) 0.76127(19) -0.09265(15) 0.0178(4) Uani 1 1 d . . . . .
H2 H 0.410877 0.714238 -0.144321 0.021 Uiso 1 1 calc R U . . .
C3 C 0.6115(2) 0.8796(2) -0.09245(17) 0.0223(4) Uani 1 1 d . . . . .
H3 H 0.567087 0.912654 -0.143762 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7692(2) 0.9494(2) -0.01738(17) 0.0252(4) Uani 1 1 d . . . . .
H4 H 0.832411 1.030285 -0.016834 0.030 Uiso 1 1 calc R U . . .
C5 C 0.8331(2) 0.90021(19) 0.05630(16) 0.0222(4) Uani 1 1 d . . . . .
H5 H 0.941235 0.947420 0.106843 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7412(2) 0.78188(18) 0.05785(15) 0.0164(4) Uani 1 1 d . . . . .
C7 C 0.8167(2) 0.73290(18) 0.13468(14) 0.0161(4) Uani 1 1 d . . . . .
H7 H 0.930798 0.770090 0.166538 0.019 Uiso 1 1 calc R U . . .
C8 C 0.8188(2) 0.59133(19) 0.23416(15) 0.0176(4) Uani 1 1 d . . . . .
H8A H 0.932482 0.652251 0.277223 0.021 Uiso 1 1 calc R U . . .
H8B H 0.815888 0.508896 0.187789 0.021 Uiso 1 1 calc R U . . .
C9 C 0.7264(2) 0.5721(2) 0.31489(15) 0.0187(4) Uani 1 1 d . . . . .
H9A H 0.746968 0.510243 0.346876 0.022 Uiso 1 1 calc R U . . .
H9B H 0.760665 0.654389 0.378429 0.022 Uiso 1 1 calc R U . . .
C10 C 0.4474(2) 0.45404(18) 0.28013(15) 0.0176(4) Uani 1 1 d . . . . .
H10 H 0.485244 0.435650 0.344822 0.021 Uiso 1 1 calc R U . . .
C11 C 0.2762(2) 0.40352(19) 0.22489(15) 0.0176(4) Uani 1 1 d . . . . .
C12 C 0.1769(2) 0.3272(2) 0.26861(17) 0.0233(4) Uani 1 1 d . . . . .
H12 H 0.225194 0.310870 0.331968 0.028 Uiso 1 1 calc R U . . .
C13 C 0.0122(2) 0.2759(2) 0.22192(18) 0.0268(5) Uani 1 1 d . . . . .
H13 H -0.053113 0.223805 0.251745 0.032 Uiso 1 1 calc R U . . .
C14 C -0.0576(2) 0.3020(2) 0.12934(17) 0.0242(4) Uani 1 1 d . . . . .
H14 H -0.171484 0.268097 0.097220 0.029 Uiso 1 1 calc R U . . .
C15 C 0.0353(2) 0.37558(19) 0.08396(16) 0.0197(4) Uani 1 1 d . . . . .
H15 H -0.015425 0.392507 0.021804 0.024 Uiso 1 1 calc R U . . .
C16 C 0.2057(2) 0.42655(18) 0.12867(15) 0.0160(4) Uani 1 1 d . . . . .
C17 C 0.4132(2) 0.76660(19) 0.15121(16) 0.0189(4) Uani 1 1 d . . . . .
H17A H 0.339136 0.697977 0.077015 0.023 Uiso 1 1 calc R U . . .
H17B H 0.478921 0.839974 0.136117 0.023 Uiso 1 1 calc R U . . .
C18 C 0.3167(2) 0.8079(2) 0.21834(16) 0.0213(4) Uani 1 1 d . . . . .
C19 C 0.2999(3) 0.0834(2) 0.52370(17) 0.0285(5) Uani 1 1 d . . . . .
H19A H 0.255597 0.052857 0.578035 0.034 Uiso 1 1 calc R U . . .
H19B H 0.366943 0.038041 0.502365 0.034 Uiso 1 1 calc R U . . .
C20 C 0.1654(3) 0.0553(2) 0.41994(19) 0.0380(6) Uani 1 1 d . . . . .
C21 C 0.7387(3) 0.3842(2) 0.53556(18) 0.0316(5) Uani 1 1 d . . . . .
H21A H 0.758033 0.374919 0.610057 0.038 Uiso 1 1 calc R U . . .
H21B H 0.815225 0.470472 0.547214 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7679(3) 0.2852(2) 0.45533(19) 0.0323(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Co1 2.9796(5) 2_665 ?
Co1 O1 1.9396(11) . ?
Co1 O1 1.9885(13) 2_665 ?
Co1 O2 1.8762(12) . ?
Co1 O3 1.9021(13) . ?
Co1 N1 1.8932(14) . ?
Co1 N2 1.8773(14) . ?
F1 C18 1.348(2) . ?
F2 C18 1.342(2) . ?
F3 C18 1.340(2) . ?
F4 C20 1.332(3) . ?
F5 C20 1.344(3) . ?
F6 C20 1.338(3) . ?
F7 C22 1.335(3) . ?
F8 C22 1.333(2) . ?
F9 C22 1.337(3) . ?
O1 C1 1.364(2) . ?
O2 C16 1.311(2) . ?
O3 C17 1.399(2) . ?
O4 H4A 0.96(3) . ?
O4 C19 1.407(3) . ?
O5 H5A 0.83(3) . ?
O5 C21 1.402(3) . ?
N1 C7 1.276(2) . ?
N1 C8 1.464(2) . ?
N2 C9 1.480(2) . ?
N2 C10 1.288(2) . ?
C1 C2 1.396(3) . ?
C1 C6 1.408(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(3) . ?
C6 C7 1.455(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.523(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.438(3) . ?
C11 C12 1.410(2) . ?
C11 C16 1.421(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.418(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.494(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.497(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.489(3) . ?

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 Co1 41.28(4) . 2_665 ?
O1 Co1 Co1 40.05(3) 2_665 2_665 ?
O1 Co1 O1 81.33(5) . 2_665 ?
O2 Co1 Co1 90.77(4) . 2_665 ?
O2 Co1 O1 88.58(5) . . ?
O2 Co1 O1 92.54(5) . 2_665 ?
O2 Co1 O3 89.38(6) . . ?
O2 Co1 N1 178.60(6) . . ?
O2 Co1 N2 95.85(6) . . ?
O3 Co1 Co1 136.43(4) . 2_665 ?
O3 Co1 O1 95.19(5) . . ?
O3 Co1 O1 175.98(5) . 2_665 ?
N1 Co1 Co1 89.53(4) . 2_665 ?
N1 Co1 O1 90.74(5) . . ?
N1 Co1 O1 88.57(6) . 2_665 ?
N1 Co1 O3 89.46(6) . . ?
N2 Co1 Co1 132.38(5) . 2_665 ?
N2 Co1 O1 172.55(6) . . ?
N2 Co1 O1 92.46(6) . 2_665 ?
N2 Co1 O3 90.86(6) . . ?
N2 Co1 N1 84.95(6) . . ?
Co1 O1 Co1 98.67(5) . 2_665 ?
C1 O1 Co1 119.11(10) . . ?
C1 O1 Co1 119.44(10) . 2_665 ?
C16 O2 Co1 125.65(11) . . ?
C17 O3 Co1 116.43(11) . . ?
C19 O4 H4A 109.5 . . ?
C21 O5 H5A 109.5 . . ?
C7 N1 Co1 125.85(13) . . ?
C7 N1 C8 121.89(15) . . ?
C8 N1 Co1 112.24(11) . . ?
C9 N2 Co1 114.29(11) . . ?
C10 N2 Co1 126.04(12) . . ?
C10 N2 C9 119.64(15) . . ?
O1 C1 C2 118.61(15) . . ?
O1 C1 C6 122.51(16) . . ?
C2 C1 C6 118.87(16) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.75(17) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.23(18) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.48(18) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.15(18) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C7 121.75(16) . . ?
C5 C6 C1 119.51(17) . . ?
C5 C6 C7 118.68(16) . . ?
N1 C7 C6 123.62(16) . . ?
N1 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
N1 C8 H8A 110.6 . . ?
N1 C8 H8B 110.6 . . ?
N1 C8 C9 105.76(14) . . ?
H8A C8 H8B 108.7 . . ?
C9 C8 H8A 110.6 . . ?
C9 C8 H8B 110.6 . . ?
N2 C9 C8 107.32(14) . . ?
N2 C9 H9A 110.3 . . ?
N2 C9 H9B 110.3 . . ?
C8 C9 H9A 110.3 . . ?
C8 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
N2 C10 H10 117.6 . . ?
N2 C10 C11 124.89(16) . . ?
C11 C10 H10 117.6 . . ?
C12 C11 C10 117.62(17) . . ?
C12 C11 C16 119.78(17) . . ?
C16 C11 C10 122.60(16) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.64(18) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.65(17) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.42(18) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.96(18) . . ?
C16 C15 H15 119.5 . . ?
O2 C16 C11 124.71(16) . . ?
O2 C16 C15 117.77(16) . . ?
C15 C16 C11 117.49(16) . . ?
O3 C17 H17A 109.0 . . ?
O3 C17 H17B 109.0 . . ?
O3 C17 C18 112.76(15) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
F1 C18 C17 110.88(15) . . ?
F2 C18 F1 106.29(15) . . ?
F2 C18 C17 113.15(18) . . ?
F3 C18 F1 106.02(17) . . ?
F3 C18 F2 106.43(16) . . ?
F3 C18 C17 113.54(16) . . ?
O4 C19 H19A 109.8 . . ?
O4 C19 H19B 109.8 . . ?
O4 C19 C20 109.16(18) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
F4 C20 F5 107.5(2) . . ?
F4 C20 F6 106.0(2) . . ?
F4 C20 C19 113.6(2) . . ?
F5 C20 C19 110.4(2) . . ?
F6 C20 F5 106.72(19) . . ?
F6 C20 C19 112.2(2) . . ?
O5 C21 H21A 109.4 . . ?
O5 C21 H21B 109.4 . . ?
O5 C21 C22 111.21(19) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
F7 C22 F9 107.0(2) . . ?
F7 C22 C21 111.92(19) . . ?
F8 C22 F7 106.0(2) . . ?
F8 C22 F9 106.99(18) . . ?
F8 C22 C21 112.95(19) . . ?
F9 C22 C21 111.6(2) . . ?

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 Co1 O2 C16 130.06(14) 2_665 . . . ?
Co1 Co1 N1 C7 71.30(15) 2_665 . . . ?
Co1 Co1 N1 C8 -110.35(12) 2_665 . . . ?
Co1 Co1 N2 C9 86.77(14) 2_665 . . . ?
Co1 Co1 N2 C10 -91.23(17) 2_665 . . . ?
Co1 O1 C1 C2 92.11(17) 2_665 . . . ?
Co1 O1 C1 C2 -147.07(13) . . . . ?
Co1 O1 C1 C6 32.9(2) . . . . ?
Co1 O1 C1 C6 -87.92(18) 2_665 . . . ?
Co1 O2 C16 C11 -1.0(3) . . . . ?
Co1 O2 C16 C15 -179.48(13) . . . . ?
Co1 O3 C17 C18 132.23(14) . . . . ?
Co1 N1 C7 C6 -5.3(3) . . . . ?
Co1 N1 C8 C9 -39.83(17) . . . . ?
Co1 N2 C9 C8 -24.21(19) . . . . ?
Co1 N2 C10 C11 -4.0(3) . . . . ?
O1 Co1 O2 C16 90.02(15) 2_665 . . . ?
O1 Co1 O2 C16 171.28(15) . . . . ?
O1 Co1 N1 C7 111.35(15) 2_665 . . . ?
O1 Co1 N1 C7 30.04(16) . . . . ?
O1 Co1 N1 C8 -151.61(12) . . . . ?
O1 Co1 N1 C8 -70.30(12) 2_665 . . . ?
O1 Co1 N2 C9 90.38(13) 2_665 . . . ?
O1 Co1 N2 C10 -87.62(17) 2_665 . . . ?
O1 C1 C2 C3 179.66(17) . . . . ?
O1 C1 C6 C5 179.99(16) . . . . ?
O1 C1 C6 C7 2.7(3) . . . . ?
O2 Co1 N2 C9 -176.81(13) . . . . ?
O2 Co1 N2 C10 5.19(18) . . . . ?
O3 Co1 O2 C16 -93.51(15) . . . . ?
O3 Co1 N1 C7 -65.14(15) . . . . ?
O3 Co1 N1 C8 113.21(12) . . . . ?
O3 Co1 N2 C9 -87.35(13) . . . . ?
O3 Co1 N2 C10 94.66(17) . . . . ?
O3 C17 C18 F1 177.68(15) . . . . ?
O3 C17 C18 F2 -63.0(2) . . . . ?
O3 C17 C18 F3 58.5(2) . . . . ?
O4 C19 C20 F4 -58.8(3) . . . . ?
O4 C19 C20 F5 -179.57(19) . . . . ?
O4 C19 C20 F6 61.6(2) . . . . ?
O5 C21 C22 F7 -62.5(2) . . . . ?
O5 C21 C22 F8 57.0(3) . . . . ?
O5 C21 C22 F9 177.60(18) . . . . ?
N1 Co1 N2 C9 2.03(13) . . . . ?
N1 Co1 N2 C10 -175.97(17) . . . . ?
N1 C8 C9 N2 39.5(2) . . . . ?
N2 Co1 O2 C16 -2.71(16) . . . . ?
N2 Co1 N1 C7 -156.05(16) . . . . ?
N2 Co1 N1 C8 22.30(12) . . . . ?
N2 C10 C11 C12 178.15(19) . . . . ?
N2 C10 C11 C16 -1.1(3) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C1 C6 C7 N1 -18.8(3) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C2 C1 C6 C7 -177.31(17) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
C4 C5 C6 C7 177.97(18) . . . . ?
C5 C6 C7 N1 163.91(18) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
C7 N1 C8 C9 138.59(17) . . . . ?
C8 N1 C7 C6 176.46(17) . . . . ?
C9 N2 C10 C11 178.09(18) . . . . ?
C10 N2 C9 C8 153.93(18) . . . . ?
C10 C11 C12 C13 179.4(2) . . . . ?
C10 C11 C16 O2 3.8(3) . . . . ?
C10 C11 C16 C15 -177.76(18) . . . . ?
C11 C12 C13 C14 -0.8(3) . . . . ?
C12 C11 C16 O2 -175.44(18) . . . . ?
C12 C11 C16 C15 3.0(3) . . . . ?
C12 C13 C14 C15 1.0(3) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 C15 C16 O2 175.79(18) . . . . ?
C14 C15 C16 C11 -2.8(3) . . . . ?
C16 C11 C12 C13 -1.3(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 1.659
_oxdiff_exptl_absorpt_empirical_full_min 0.783
####################################################################### 
# 
# 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_mads_a_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2045578'
loop_
_audit_author_name
_audit_author_address
'Mads Sondrup Moeller'
;University of Southern Denmark 
Denmark
;
_audit_update_record             
;
2020-11-20 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
(N,N'-Ethylene-bis(salicylideneiminato))-benzoylmethyl-cobalt(iii)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H21 Co N2 O3'
_chemical_formula_sum            'C24 H21 Co N2 O3'
_chemical_formula_weight         444.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9070(2)
_cell_length_b                   14.9544(2)
_cell_length_c                   13.0565(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.878(2)
_cell_angle_gamma                90
_cell_volume                     1976.24(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8164
_cell_measurement_theta_min      4.6950
_cell_measurement_theta_max      74.5010

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    7.050
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2923
_diffrn_reflns_number            17982
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.368
_diffrn_reflns_theta_max         74.626
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3994
_reflns_number_gt                3677
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+0.9731P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3994
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.38813(2) 0.48244(2) 0.54279(2) 0.01883(8) Uani 1 1 d . . . . .
O1 O 0.55688(10) 0.42819(7) 0.56480(8) 0.0200(2) Uani 1 1 d . . . . .
O2 O 0.31031(10) 0.40386(7) 0.42350(9) 0.0217(2) Uani 1 1 d . . . . .
O3 O 0.13587(13) 0.34113(9) 0.57489(12) 0.0402(3) Uani 1 1 d . . . . .
N1 N 0.46968(14) 0.56357(9) 0.65878(11) 0.0234(3) Uani 1 1 d . . . . .
N2 N 0.23290(14) 0.54795(9) 0.51775(11) 0.0236(3) Uani 1 1 d . . . . .
C1 C 0.64791(15) 0.41625(10) 0.66611(12) 0.0206(3) Uani 1 1 d . . . . .
C2 C 0.73611(16) 0.34391(11) 0.68578(13) 0.0232(3) Uani 1 1 d . . . . .
H2 H 0.728041 0.303521 0.627460 0.028 Uiso 1 1 calc R U . . .
C3 C 0.83463(17) 0.33036(11) 0.78859(14) 0.0278(3) Uani 1 1 d . . . . .
H3 H 0.892617 0.280742 0.799978 0.033 Uiso 1 1 calc R U . . .
C4 C 0.84923(18) 0.38896(13) 0.87533(14) 0.0323(4) Uani 1 1 d . . . . .
H4 H 0.917043 0.379831 0.945645 0.039 Uiso 1 1 calc R U . . .
C5 C 0.76376(18) 0.46046(12) 0.85764(14) 0.0303(4) Uani 1 1 d . . . . .
H5 H 0.774266 0.501006 0.916329 0.036 Uiso 1 1 calc R U . . .
C6 C 0.66178(17) 0.47461(11) 0.75504(13) 0.0242(3) Uani 1 1 d . . . . .
C7 C 0.57861(17) 0.55279(11) 0.74086(13) 0.0249(3) Uani 1 1 d . . . . .
H7 H 0.606380 0.598411 0.795333 0.030 Uiso 1 1 calc R U . . .
C8 C 0.39476(18) 0.64738(11) 0.64229(14) 0.0276(3) Uani 1 1 d . . . . .
H8A H 0.414790 0.686362 0.589239 0.033 Uiso 1 1 calc R U . . .
H8AB H 0.417565 0.679857 0.713048 0.033 Uiso 1 1 calc R U . . .
C9 C 0.24984(18) 0.62147(11) 0.59734(15) 0.0299(4) Uani 1 1 d . . . . .
H9A H 0.222769 0.601663 0.658158 0.036 Uiso 1 1 calc R U . . .
H9AB H 0.194638 0.673293 0.560301 0.036 Uiso 1 1 calc R U . . .
C10 C 0.11991(17) 0.53560(11) 0.43992(14) 0.0263(3) Uani 1 1 d . . . . .
H10 H 0.050355 0.575228 0.436370 0.032 Uiso 1 1 calc R U . . .
C11 C 0.09070(16) 0.46624(11) 0.35765(14) 0.0252(3) Uani 1 1 d . . . . .
C12 C -0.03707(17) 0.46234(12) 0.27658(15) 0.0309(4) Uani 1 1 d . . . . .
H12 H -0.100847 0.504978 0.278286 0.037 Uiso 1 1 calc R U . . .
C13 C -0.07276(18) 0.39881(13) 0.19488(15) 0.0342(4) Uani 1 1 d . . . . .
H13 H -0.159655 0.397814 0.140341 0.041 Uiso 1 1 calc R U . . .
C14 C 0.02118(18) 0.33539(12) 0.19323(14) 0.0314(4) Uani 1 1 d . . . . .
H14 H -0.002753 0.290584 0.137646 0.038 Uiso 1 1 calc R U . . .
C15 C 0.14764(17) 0.33733(11) 0.27122(13) 0.0266(3) Uani 1 1 d . . . . .
H15 H 0.209462 0.293368 0.268962 0.032 Uiso 1 1 calc R U . . .
C16 C 0.18750(16) 0.40352(11) 0.35477(13) 0.0232(3) Uani 1 1 d . . . . .
C17 C 0.35083(17) 0.40070(11) 0.64890(13) 0.0253(3) Uani 1 1 d . . . . .
H17A H 0.433828 0.371392 0.696711 0.030 Uiso 1 1 calc R U . . .
H17B H 0.316543 0.435938 0.696660 0.030 Uiso 1 1 calc R U . . .
C18 C 0.25325(16) 0.33188(11) 0.58972(14) 0.0272(4) Uani 1 1 d . . . . .
C19 C 0.29592(17) 0.25000(11) 0.54443(13) 0.0265(3) Uani 1 1 d . . . . .
C20 C 0.1986(2) 0.19184(13) 0.48078(16) 0.0404(5) Uani 1 1 d . . . . .
H20 H 0.108995 0.203068 0.470318 0.048 Uiso 1 1 calc R U . . .
C21 C 0.2296(3) 0.11856(15) 0.43283(17) 0.0519(6) Uani 1 1 d . . . . .
H21 H 0.161475 0.079427 0.389290 0.062 Uiso 1 1 calc R U . . .
C22 C 0.3595(3) 0.10094(13) 0.44724(17) 0.0532(7) Uani 1 1 d . . . . .
H22 H 0.380518 0.050039 0.413430 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4595(2) 0.15824(13) 0.51166(18) 0.0431(5) Uani 1 1 d . . . . .
H23 H 0.548982 0.146395 0.522361 0.052 Uiso 1 1 calc R U . . .
C24 C 0.42712(18) 0.23278(11) 0.56006(15) 0.0292(4) Uani 1 1 d . . . . .
H24 H 0.494734 0.272086 0.603923 0.035 Uiso 1 1 calc R U . . .


_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 N2 1.8763(13) . ?
Co1 O2 1.8820(11) . ?
Co1 N1 1.8849(14) . ?
Co1 O1 1.9325(11) . ?
Co1 C17 1.9999(16) . ?
Co1 O1 2.1788(10) 3_666 ?
O1 C1 1.3374(18) . ?
O2 C16 1.305(2) . ?
O3 C18 1.229(2) . ?
N1 C7 1.280(2) . ?
N1 C8 1.468(2) . ?
N2 C10 1.285(2) . ?
N2 C9 1.476(2) . ?
C1 C2 1.406(2) . ?
C1 C6 1.415(2) . ?
C2 C3 1.387(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.449(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.517(3) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 C11 1.441(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(2) . ?
C11 C16 1.423(2) . ?
C12 C13 1.372(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.416(2) . ?
C15 H15 0.9500 . ?
C17 C18 1.475(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.507(2) . ?
C19 C20 1.384(3) . ?
C19 C24 1.392(3) . ?
C20 C21 1.366(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 O2 94.73(6) . . ?
N2 Co1 N1 85.92(6) . . ?
O2 Co1 N1 177.59(5) . . ?
N2 Co1 O1 173.08(5) . . ?
O2 Co1 O1 88.38(5) . . ?
N1 Co1 O1 90.72(5) . . ?
N2 Co1 C17 92.09(6) . . ?
O2 Co1 C17 92.65(6) . . ?
N1 Co1 C17 89.64(6) . . ?
O1 Co1 C17 93.94(6) . . ?
N2 Co1 O1 90.84(5) . 3_666 ?
O2 Co1 O1 89.83(4) . 3_666 ?
N1 Co1 O1 87.84(5) . 3_666 ?
O1 Co1 O1 82.97(4) . 3_666 ?
C17 Co1 O1 175.99(6) . 3_666 ?
C1 O1 Co1 121.20(9) . . ?
C1 O1 Co1 116.00(9) . 3_666 ?
Co1 O1 Co1 97.03(4) . 3_666 ?
C16 O2 Co1 127.03(10) . . ?
C7 N1 C8 121.53(14) . . ?
C7 N1 Co1 127.22(11) . . ?
C8 N1 Co1 111.19(11) . . ?
C10 N2 C9 119.67(14) . . ?
C10 N2 Co1 126.86(12) . . ?
C9 N2 Co1 113.46(11) . . ?
O1 C1 C2 119.25(14) . . ?
O1 C1 C6 122.84(14) . . ?
C2 C1 C6 117.90(14) . . ?
C3 C2 C1 121.33(15) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 120.50(16) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.06(16) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.51(16) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.68(15) . . ?
C5 C6 C7 118.68(15) . . ?
C1 C6 C7 121.50(15) . . ?
N1 C7 C6 123.40(15) . . ?
N1 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
N1 C8 C9 106.35(13) . . ?
N1 C8 H8A 110.5 . . ?
C9 C8 H8A 110.5 . . ?
N1 C8 H8AB 110.5 . . ?
C9 C8 H8AB 110.5 . . ?
H8A C8 H8AB 108.6 . . ?
N2 C9 C8 107.55(13) . . ?
N2 C9 H9A 110.2 . . ?
C8 C9 H9A 110.2 . . ?
N2 C9 H9AB 110.2 . . ?
C8 C9 H9AB 110.2 . . ?
H9A C9 H9AB 108.5 . . ?
N2 C10 C11 124.97(15) . . ?
N2 C10 H10 117.5 . . ?
C11 C10 H10 117.5 . . ?
C12 C11 C16 119.41(16) . . ?
C12 C11 C10 118.30(15) . . ?
C16 C11 C10 122.28(15) . . ?
C13 C12 C11 122.00(17) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 118.88(16) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 120.73(17) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 121.34(16) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
O2 C16 C15 118.31(14) . . ?
O2 C16 C11 124.10(15) . . ?
C15 C16 C11 117.59(15) . . ?
C18 C17 Co1 110.91(11) . . ?
C18 C17 H17A 109.5 . . ?
Co1 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
Co1 C17 H17B 109.5 . . ?
H17A C17 H17B 108.0 . . ?
O3 C18 C17 120.66(16) . . ?
O3 C18 C19 119.03(16) . . ?
C17 C18 C19 120.30(14) . . ?
C20 C19 C24 119.22(17) . . ?
C20 C19 C18 117.80(17) . . ?
C24 C19 C18 122.93(15) . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 119.73(19) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 119.5(2) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C19 120.18(18) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?

_refine_diff_density_max         0.362
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_mads_a_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2045584'
loop_
_audit_author_name
_audit_author_address
'Mads Sondrup Moeller'
;University of Southern Denmark 
Denmark
;
_audit_update_record             
;
2020-11-20 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
(N,N'-Ethylene-bis(salicylideneiminato))-nitro-cobalt(iii)-aqua
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H16 Co N3 O5'
_chemical_formula_sum            'C16 H16 Co N3 O5'
_chemical_formula_weight         389.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.7674(9)
_cell_length_b                   6.5594(3)
_cell_length_c                   17.6429(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.879(6)
_cell_angle_gamma                90
_cell_volume                     1589.61(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11751
_cell_measurement_theta_min      3.9250
_cell_measurement_theta_max      74.3690

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.027
_exptl_absorpt_coefficient_mu    8.779
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2923
_diffrn_reflns_number            33718
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.946
_diffrn_reflns_theta_max         75.902
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3241
_reflns_number_gt                2887
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1196P)²+0.6059P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3241
_refine_ls_number_parameters     259
_refine_ls_number_restraints     488
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.1923
_refine_ls_wR_factor_gt          0.1842
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.46666(5) 0.61008(8) 0.37459(3) 0.0625(3) Uani 1 1 d . U . . .
O1 O 0.39452(19) 0.3948(3) 0.41556(15) 0.0604(6) Uani 1 1 d . U . . .
O2 O 0.57939(19) 0.4559(4) 0.40524(15) 0.0648(6) Uani 1 1 d . U . . .
O3 O 0.4734(2) 0.7455(4) 0.47568(14) 0.0632(6) Uani 1 1 d D U . . .
H3A H 0.433773 0.701037 0.499949 0.095 Uiso 1 1 d DR U . . .
N1 N 0.3561(3) 0.7680(5) 0.34582(18) 0.0767(9) Uani 1 1 d . U . . .
N2 N 0.5414(3) 0.8294(5) 0.34017(19) 0.0780(9) Uani 1 1 d . U . . .
C1 C 0.3002(3) 0.3921(5) 0.4232(2) 0.0611(8) Uani 1 1 d . U . . .
C2 C 0.2597(3) 0.2186(7) 0.4571(2) 0.0670(9) Uani 1 1 d . U . . .
H2 H 0.301348 0.108277 0.472317 0.080 Uiso 1 1 calc R U . . .
C3 C 0.1627(3) 0.2049(8) 0.4687(3) 0.0802(11) Uani 1 1 d . U . . .
H3 H 0.137907 0.086729 0.491739 0.096 Uiso 1 1 calc R U . . .
C4 C 0.0996(3) 0.3664(9) 0.4463(3) 0.0895(13) Uani 1 1 d . U . . .
H4 H 0.032186 0.358195 0.454426 0.107 Uiso 1 1 calc R U . . .
C5 C 0.1359(4) 0.5337(9) 0.4129(3) 0.0850(12) Uani 1 1 d . U . . .
H5 H 0.092972 0.641979 0.398004 0.102 Uiso 1 1 calc R U . . .
C6 C 0.2356(3) 0.5522(7) 0.3997(2) 0.0706(9) Uani 1 1 d . U . . .
C7 C 0.2687(4) 0.7313(7) 0.3610(2) 0.0792(11) Uani 1 1 d . U . . .
H7 H 0.220914 0.830144 0.345514 0.095 Uiso 1 1 calc R U . . .
C8 C 0.3821(5) 0.9481(7) 0.3007(3) 0.0990(16) Uani 1 1 d . U . . .
H8A H 0.380695 0.912153 0.246145 0.119 Uiso 1 1 calc R U . . .
H8AB H 0.334778 1.059448 0.307045 0.119 Uiso 1 1 calc R U . . .
C9 C 0.4809(5) 1.0146(7) 0.3280(3) 0.0976(16) Uani 1 1 d . U . . .
H9A H 0.478383 1.091518 0.376064 0.117 Uiso 1 1 calc R U . . .
H9AB H 0.508763 1.104162 0.289847 0.117 Uiso 1 1 calc R U . . .
C10 C 0.6329(4) 0.8296(7) 0.3310(2) 0.0792(11) Uani 1 1 d . U . . .
H10 H 0.660063 0.951770 0.312615 0.095 Uiso 1 1 calc R U . . .
C11 C 0.6973(3) 0.6634(7) 0.3458(2) 0.0721(10) Uani 1 1 d . U . . .
C12 C 0.7950(4) 0.6820(9) 0.3275(2) 0.0875(13) Uani 1 1 d . U . . .
H12 H 0.815463 0.804340 0.304605 0.105 Uiso 1 1 calc R U . . .
C13 C 0.8610(4) 0.5293(11) 0.3418(2) 0.0927(14) Uani 1 1 d . U . . .
H13 H 0.926563 0.545635 0.329171 0.111 Uiso 1 1 calc R U . . .
C14 C 0.8314(3) 0.3500(9) 0.3749(2) 0.0830(12) Uani 1 1 d . U . . .
H14 H 0.876603 0.241646 0.383552 0.100 Uiso 1 1 calc R U . . .
C15 C 0.7372(3) 0.3274(7) 0.3954(2) 0.0682(9) Uani 1 1 d . U . . .
H15 H 0.718767 0.204434 0.418938 0.082 Uiso 1 1 calc R U . . .
C16 C 0.6685(3) 0.4818(6) 0.3822(2) 0.0654(9) Uani 1 1 d . U . . .
H3B H 0.503(6) 0.845(11) 0.494(4) 0.23(5) Uiso 1 1 d D . . . .
O4 O 0.4517(15) 0.4822(16) 0.2783(7) 0.104(3) Uani 0.631(9) 1 d . U P A 1
O5 O 0.4828(4) 0.4372(10) 0.1690(3) 0.0920(19) Uani 0.631(9) 1 d . U P A 1
N3 N 0.4899(10) 0.529(2) 0.2229(5) 0.110(3) Uani 0.631(9) 1 d . U P A 1
O4' O 0.3794(6) 0.4300(11) 0.2522(4) 0.059(2) Uani 0.369(9) 1 d . U P A 2
O5' O 0.5303(6) 0.4803(12) 0.2395(5) 0.053(2) Uani 0.369(9) 1 d . U P A 2
N3' N 0.4578(17) 0.478(3) 0.2796(9) 0.069(4) Uani 0.369(9) 1 d . 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 N1 1.882(4) . ?
Co1 N3' 1.883(13) . ?
Co1 N2 1.893(4) . ?
Co1 O4 1.893(13) . ?
Co1 O1 1.897(3) . ?
Co1 O2 1.900(3) . ?
Co1 O3 1.989(3) . ?
O1 C1 1.315(5) . ?
O2 C16 1.329(4) . ?
O3 H3A 0.7726 . ?
O3 H3B 0.82(2) . ?
N1 C7 1.274(6) . ?
N1 C8 1.481(6) . ?
N2 C10 1.281(6) . ?
N2 C9 1.480(6) . ?
C1 C2 1.417(6) . ?
C1 C6 1.419(5) . ?
C2 C3 1.368(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.410(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.356(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.448(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.477(9) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 C11 1.418(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.409(7) . ?
C11 C16 1.423(6) . ?
C12 C13 1.365(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(6) . ?
C15 H15 0.9500 . ?
O4 N3 1.181(16) . ?
O5 N3 1.124(11) . ?
O4' N3' 1.20(3) . ?
O5' N3' 1.26(2) . ?

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
N1 Co1 N3' 90.6(7) . . ?
N1 Co1 N2 86.69(18) . . ?
N3' Co1 N2 93.9(7) . . ?
N1 Co1 O4 88.0(5) . . ?
N2 Co1 O4 94.4(5) . . ?
N1 Co1 O1 94.47(15) . . ?
N3' Co1 O1 89.6(7) . . ?
N2 Co1 O1 176.32(13) . . ?
O4 Co1 O1 89.1(5) . . ?
N1 Co1 O2 178.59(14) . . ?
N3' Co1 O2 90.6(7) . . ?
N2 Co1 O2 92.54(16) . . ?
O4 Co1 O2 93.2(5) . . ?
O1 Co1 O2 86.22(11) . . ?
N1 Co1 O3 89.06(13) . . ?
N3' Co1 O3 178.7(7) . . ?
N2 Co1 O3 87.42(12) . . ?
O4 Co1 O3 176.4(6) . . ?
O1 Co1 O3 89.11(11) . . ?
O2 Co1 O3 89.72(12) . . ?
C1 O1 Co1 126.5(2) . . ?
C16 O2 Co1 126.8(2) . . ?
Co1 O3 H3A 109.7 . . ?
Co1 O3 H3B 134(4) . . ?
H3A O3 H3B 115.8 . . ?
C7 N1 C8 122.0(4) . . ?
C7 N1 Co1 126.7(3) . . ?
C8 N1 Co1 111.3(4) . . ?
C10 N2 C9 122.0(4) . . ?
C10 N2 Co1 127.0(3) . . ?
C9 N2 Co1 110.9(3) . . ?
O1 C1 C2 118.2(3) . . ?
O1 C1 C6 124.3(4) . . ?
C2 C1 C6 117.5(4) . . ?
C3 C2 C1 122.1(4) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 119.9(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 122.1(5) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.0(5) . . ?
C5 C6 C7 119.1(4) . . ?
C1 C6 C7 121.9(4) . . ?
N1 C7 C6 125.7(4) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
C9 C8 N1 108.1(4) . . ?
C9 C8 H8A 110.1 . . ?
N1 C8 H8A 110.1 . . ?
C9 C8 H8AB 110.1 . . ?
N1 C8 H8AB 110.1 . . ?
H8A C8 H8AB 108.4 . . ?
C8 C9 N2 107.6(4) . . ?
C8 C9 H9A 110.2 . . ?
N2 C9 H9A 110.2 . . ?
C8 C9 H9AB 110.2 . . ?
N2 C9 H9AB 110.2 . . ?
H9A C9 H9AB 108.5 . . ?
N2 C10 C11 125.7(4) . . ?
N2 C10 H10 117.2 . . ?
C11 C10 H10 117.2 . . ?
C12 C11 C10 119.0(4) . . ?
C12 C11 C16 118.3(5) . . ?
C10 C11 C16 122.5(4) . . ?
C13 C12 C11 121.9(5) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 119.3(4) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 121.2(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
O2 C16 C15 119.1(3) . . ?
O2 C16 C11 122.4(4) . . ?
C15 C16 C11 118.5(4) . . ?
N3 O4 Co1 126.9(13) . . ?
O5 N3 O4 123.0(14) . . ?
O4' N3' O5' 120.3(12) . . ?
O4' N3' Co1 118.9(13) . . ?
O5' N3' Co1 119.2(13) . . ?

_refine_diff_density_max         0.904
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.115

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

data_exp_349_a
_database_code_depnum_ccdc_archive 'CCDC 2045580'
loop_
_audit_author_name
_audit_author_address
'Mads Sondrup Moeller'
;University of Southern Denmark 
Denmark
;
_audit_update_record             
;
2020-11-20 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;
_audit_creation_date             2020-11-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        
(N,N'-Ethylene-bis(salicylideneiminato))-nitro-cobalt(iii)
_chemical_formula_moiety         'C16 H14 Co N3 O4'
_chemical_formula_sum            'C16 H14 Co N3 O4'
_chemical_formula_weight         371.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7899(2)
_cell_length_b                   8.7278(2)
_cell_length_c                   13.7362(3)
_cell_angle_alpha                72.008(2)
_cell_angle_beta                 74.808(2)
_cell_angle_gamma                79.890(2)
_cell_volume                     852.63(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14929
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.7430
_cell_measurement_theta_min      5.3500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.028
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30176
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.112
_diffrn_reflns_theta_min         3.470
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3301
_reflns_number_total             3481
_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 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.058
_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)+(0.0619P)²+0.5818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1073
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15)
;
_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
O1 O 0.6438(2) 0.09002(18) 0.31516(12) 0.0227(3) Uani 1 1 d . . . . .
O2 O 0.6499(2) 0.01035(18) 0.51930(12) 0.0214(3) Uani 1 1 d . . . . .
O3 O 0.6824(3) 0.4304(2) 0.29420(16) 0.0478(5) Uani 1 1 d . . . . .
O4 O 0.7809(3) 0.3298(3) 0.43327(18) 0.0485(5) Uani 1 1 d . . . . .
N1 N 0.3523(3) 0.3155(2) 0.35254(16) 0.0275(4) Uani 1 1 d . . . . .
N2 N 0.3805(3) 0.2494(2) 0.54233(16) 0.0246(4) Uani 1 1 d . . . . .
N3 N 0.6773(3) 0.3303(2) 0.38189(16) 0.0277(4) Uani 1 1 d . . . . .
C1 C 0.6129(3) 0.1336(3) 0.22034(18) 0.0267(5) Uani 1 1 d . . . . .
Co1 Co 0.51291(4) 0.17062(4) 0.42809(3) 0.01999(12) Uani 1 1 d . . . . .
C2 C 0.7197(4) 0.0521(3) 0.1477(2) 0.0329(5) Uani 1 1 d . . . . .
H2 H 0.812034 -0.025393 0.167228 0.039 Uiso 1 1 calc R U . . .
C3 C 0.6898(4) 0.0851(4) 0.0486(2) 0.0460(7) Uani 1 1 d . . . . .
H3 H 0.759555 0.027267 0.002901 0.055 Uiso 1 1 calc R U . . .
C4 C 0.5562(5) 0.2042(5) 0.0157(2) 0.0571(9) Uani 1 1 d . . . . .
H4 H 0.538281 0.227279 -0.051879 0.069 Uiso 1 1 calc R U . . .
C5 C 0.4522(4) 0.2863(4) 0.0838(2) 0.0502(8) Uani 1 1 d . . . . .
H5 H 0.363820 0.366367 0.061660 0.060 Uiso 1 1 calc R U . . .
C6 C 0.4754(4) 0.2529(3) 0.1870(2) 0.0333(5) Uani 1 1 d . . . . .
C7 C 0.3532(3) 0.3375(3) 0.2557(2) 0.0332(5) Uani 1 1 d . . . . .
H7 H 0.267485 0.414696 0.227667 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2220(3) 0.4138(3) 0.4141(2) 0.0329(5) Uani 1 1 d . . . . .
H8A H 0.108138 0.433341 0.393804 0.039 Uiso 1 1 calc R U . . .
H8B H 0.264944 0.517327 0.402039 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2009(3) 0.3195(3) 0.5283(2) 0.0302(5) Uani 1 1 d . . . . .
H9A H 0.149850 0.390554 0.573064 0.036 Uiso 1 1 calc R U . . .
H9B H 0.123232 0.234864 0.545757 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4306(3) 0.2400(3) 0.62581(19) 0.0280(5) Uani 1 1 d . . . . .
H10 H 0.353306 0.288198 0.674753 0.034 Uiso 1 1 calc R U . . .
C11 C 0.5994(3) 0.1592(3) 0.64856(18) 0.0262(5) Uani 1 1 d . . . . .
C12 C 0.6580(4) 0.1873(3) 0.72887(19) 0.0322(5) Uani 1 1 d . . . . .
H12 H 0.588021 0.258238 0.765603 0.039 Uiso 1 1 calc R U . . .
C13 C 0.8170(4) 0.1122(3) 0.7546(2) 0.0354(6) Uani 1 1 d . . . . .
H13 H 0.855537 0.134191 0.806994 0.042 Uiso 1 1 calc R U . . .
C14 C 0.9202(3) 0.0025(3) 0.70128(19) 0.0325(5) Uani 1 1 d . . . . .
H14 H 1.027284 -0.049586 0.718857 0.039 Uiso 1 1 calc R U . . .
C15 C 0.8636(3) -0.0290(3) 0.62212(18) 0.0267(5) Uani 1 1 d . . . . .
H15 H 0.933106 -0.102149 0.587088 0.032 Uiso 1 1 calc R U . . .
C16 C 0.7041(3) 0.0478(3) 0.59482(17) 0.0227(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.314(3) . ?
O1 Co1 1.8800(15) . ?
O2 Co1 2.0355(16) 2_656 ?
O2 Co1 1.9389(15) . ?
O2 C16 1.360(3) . ?
O3 N3 1.246(3) . ?
O4 N3 1.202(3) . ?
N1 Co1 1.886(2) . ?
N1 C7 1.283(3) . ?
N1 C8 1.474(3) . ?
N2 Co1 1.8888(19) . ?
N2 C9 1.462(3) . ?
N2 C10 1.280(3) . ?
N3 Co1 1.907(2) . ?
C1 C2 1.410(3) . ?
C1 C6 1.418(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.363(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.409(4) . ?
C6 C7 1.433(4) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.510(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C11 1.442(3) . ?
C11 C12 1.399(3) . ?
C11 C16 1.416(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.397(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(3) . ?

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
C1 O1 Co1 126.11(15) . . ?
Co1 O2 Co1 99.31(7) . 2_656 ?
C16 O2 Co1 121.00(13) . . ?
C16 O2 Co1 115.47(13) . 2_656 ?
C7 N1 Co1 126.14(17) . . ?
C7 N1 C8 120.1(2) . . ?
C8 N1 Co1 113.70(16) . . ?
C9 N2 Co1 111.56(15) . . ?
C10 N2 Co1 127.07(17) . . ?
C10 N2 C9 121.3(2) . . ?
O3 N3 Co1 118.62(17) . . ?
O4 N3 O3 120.2(2) . . ?
O4 N3 Co1 121.08(17) . . ?
O1 C1 C2 117.7(2) . . ?
O1 C1 C6 124.6(2) . . ?
C2 C1 C6 117.7(2) . . ?
O1 Co1 O2 89.28(6) . . ?
O1 Co1 O2 91.81(6) . 2_656 ?
O1 Co1 N1 95.24(8) . . ?
O1 Co1 N2 179.39(7) . . ?
O1 Co1 N3 87.10(8) . . ?
O2 Co1 O2 80.69(7) . 2_656 ?
N1 Co1 O2 92.96(8) . 2_656 ?
N1 Co1 O2 172.33(8) . . ?
N1 Co1 N2 85.01(9) . . ?
N1 Co1 N3 90.60(9) . . ?
N2 Co1 O2 90.40(7) . . ?
N2 Co1 O2 87.62(7) . 2_656 ?
N2 Co1 N3 93.46(8) . . ?
N3 Co1 O2 176.35(7) . 2_656 ?
N3 Co1 O2 95.81(8) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C7 122.5(2) . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 C7 118.1(2) . . ?
N1 C7 C6 125.4(2) . . ?
N1 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
N1 C8 H8A 110.3 . . ?
N1 C8 H8B 110.3 . . ?
N1 C8 C9 107.17(18) . . ?
H8A C8 H8B 108.5 . . ?
C9 C8 H8A 110.3 . . ?
C9 C8 H8B 110.3 . . ?
N2 C9 C8 106.09(19) . . ?
N2 C9 H9A 110.5 . . ?
N2 C9 H9B 110.5 . . ?
C8 C9 H9A 110.5 . . ?
C8 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
N2 C10 H10 118.0 . . ?
N2 C10 C11 124.0(2) . . ?
C11 C10 H10 118.0 . . ?
C12 C11 C10 118.8(2) . . ?
C12 C11 C16 119.1(2) . . ?
C16 C11 C10 122.0(2) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(2) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.5(2) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.7 . . ?
O2 C16 C11 121.7(2) . . ?
O2 C16 C15 119.10(19) . . ?
C15 C16 C11 119.2(2) . . ?

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
O1 C1 C2 C3 176.7(3) . . . . ?
O1 C1 C6 C5 -178.3(3) . . . . ?
O1 C1 C6 C7 -0.8(4) . . . . ?
N1 C8 C9 N2 41.2(2) . . . . ?
N2 C10 C11 C12 165.5(2) . . . . ?
N2 C10 C11 C16 -16.9(4) . . . . ?
C1 O1 Co1 O2 92.58(18) . . . 2_656 ?
C1 O1 Co1 O2 173.24(18) . . . . ?
C1 O1 Co1 N1 -0.56(19) . . . . ?
C1 O1 Co1 N3 -90.90(19) . . . . ?
C1 C2 C3 C4 2.1(5) . . . . ?
C1 C6 C7 N1 -0.6(4) . . . . ?
Co1 O1 C1 C2 -176.31(17) . . . . ?
Co1 O1 C1 C6 1.3(3) . . . . ?
Co1 O2 C16 C11 -86.1(2) 2_656 . . . ?
Co1 O2 C16 C11 33.6(3) . . . . ?
Co1 O2 C16 C15 91.8(2) 2_656 . . . ?
Co1 O2 C16 C15 -148.46(18) . . . . ?
Co1 N1 C7 C6 1.3(4) . . . . ?
Co1 N1 C8 C9 -25.5(2) . . . . ?
Co1 N2 C9 C8 -40.8(2) . . . . ?
Co1 N2 C10 C11 -2.6(4) . . . . ?
C2 C1 C6 C5 -0.7(4) . . . . ?
C2 C1 C6 C7 176.8(2) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C4 C5 C6 C1 1.5(5) . . . . ?
C4 C5 C6 C7 -176.1(3) . . . . ?
C5 C6 C7 N1 176.9(3) . . . . ?
C6 C1 C2 C3 -1.1(4) . . . . ?
C7 N1 Co1 O1 -0.7(2) . . . . ?
C7 N1 Co1 O2 -92.8(2) . . . 2_656 ?
C7 N1 Co1 N2 179.8(2) . . . . ?
C7 N1 Co1 N3 86.4(2) . . . . ?
C7 N1 C8 C9 157.1(2) . . . . ?
C8 N1 Co1 O1 -177.95(16) . . . . ?
C8 N1 Co1 O2 89.96(16) . . . 2_656 ?
C8 N1 Co1 N2 2.61(16) . . . . ?
C8 N1 Co1 N3 -90.81(17) . . . . ?
C8 N1 C7 C6 178.4(2) . . . . ?
C9 N2 Co1 O2 -70.89(15) . . . 2_656 ?
C9 N2 Co1 O2 -151.56(15) . . . . ?
C9 N2 Co1 N1 22.29(16) . . . . ?
C9 N2 Co1 N3 112.60(16) . . . . ?
C9 N2 C10 C11 174.1(2) . . . . ?
C10 N2 Co1 O2 106.1(2) . . . 2_656 ?
C10 N2 Co1 O2 25.4(2) . . . . ?
C10 N2 Co1 N1 -160.7(2) . . . . ?
C10 N2 Co1 N3 -70.4(2) . . . . ?
C10 N2 C9 C8 142.0(2) . . . . ?
C10 C11 C12 C13 179.3(2) . . . . ?
C10 C11 C16 O2 -0.5(4) . . . . ?
C10 C11 C16 C15 -178.5(2) . . . . ?
C11 C12 C13 C14 -1.6(4) . . . . ?
C12 C11 C16 O2 177.0(2) . . . . ?
C12 C11 C16 C15 -0.9(4) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 O2 -177.9(2) . . . . ?
C14 C15 C16 C11 0.1(4) . . . . ?
C16 C11 C12 C13 1.7(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 45 electrons were 
found in a volume of 170Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C2H5NO2] per Asymmetric Unit 
which account for 40 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 170.4 44.5 '1 C2H5NO2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mads_a_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2045582'
loop_
_audit_author_name
_audit_author_address
'Mads Sondrup Moeller'
;University of Southern Denmark 
Denmark
;
_audit_update_record             
;
2020-11-20 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_mads_a              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Co(salen)(CH2COCH3)(H2O) was a weak diffractor and only room temperature data were available at meagre resolution, however, the main features of the structure are clear. 
;
# Added during the CSD deposition process: Friday 20 November 2020 12:25 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
(N,N'-Ethylene-bis(salicylideneiminato))-acetonyl-cobalt(iii)-aqua
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H21 Co N2 O4'
_chemical_formula_weight         400.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1430(8)
_cell_length_b                   9.8383(8)
_cell_length_c                   11.1689(7)
_cell_angle_alpha                115.062(7)
_cell_angle_beta                 100.862(7)
_cell_angle_gamma                93.188(8)
_cell_volume                     883.35(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1141
_cell_measurement_theta_min      4.4860
_cell_measurement_theta_max      69.9610

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.054
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.012
_exptl_absorpt_coefficient_mu    7.853
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      292(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2923
_diffrn_reflns_number            6165
_diffrn_reflns_av_unetI/netI     0.1747
_diffrn_reflns_av_R_equivalents  0.1677
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.496
_diffrn_reflns_theta_max         58.927
_diffrn_reflns_theta_full        58.927
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2522
_reflns_number_gt                1094
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1592P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0030(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2522
_refine_ls_number_parameters     245
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1840
_refine_ls_R_factor_gt           0.0993
_refine_ls_wR_factor_ref         0.3481
_refine_ls_wR_factor_gt          0.2502
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.41008(16) 0.35794(18) 0.25727(19) 0.0691(9) Uani 1 1 d D . . . .
O1 O 0.4222(8) 0.5749(8) 0.3490(10) 0.079(3) Uani 1 1 d . . . . .
O2 O 0.6169(7) 0.3816(8) 0.3477(9) 0.072(2) Uani 1 1 d . . . . .
O3 O 0.7027(14) 0.3018(14) 0.0701(14) 0.128(4) Uani 1 1 d . . . . .
O4 O 0.3477(8) 0.3443(9) 0.4298(8) 0.065(2) Uani 1 1 d D . . . .
N1 N 0.2020(10) 0.3328(11) 0.1794(11) 0.075(3) Uani 1 1 d . . . . .
N2 N 0.3904(10) 0.1435(10) 0.1678(11) 0.078(3) Uani 1 1 d . . . . .
C1 C 0.3277(12) 0.6573(12) 0.3151(14) 0.070(4) Uani 1 1 d . . . . .
C2 C 0.3737(14) 0.8089(14) 0.3614(15) 0.081(4) Uani 1 1 d . . . . .
H2 H 0.469410 0.851836 0.417482 0.097 Uiso 1 1 calc R U . . .
C3 C 0.2820(16) 0.9009(16) 0.3272(17) 0.097(5) Uani 1 1 d . . . . .
H3 H 0.314539 1.004619 0.362861 0.117 Uiso 1 1 calc R U . . .
C4 C 0.1404(18) 0.8364(18) 0.2386(19) 0.101(5) Uani 1 1 d . . . . .
H4 H 0.079147 0.896362 0.212753 0.121 Uiso 1 1 calc R U . . .
C5 C 0.0936(14) 0.6880(17) 0.1912(16) 0.085(4) Uani 1 1 d . . . . .
H5 H -0.003725 0.647794 0.137869 0.102 Uiso 1 1 calc R U . . .
C6 C 0.1869(13) 0.5892(13) 0.2193(17) 0.082(4) Uani 1 1 d . . . . .
C7 C 0.1275(12) 0.4371(14) 0.1718(12) 0.061(3) Uani 1 1 d . . . . .
H7 H 0.025055 0.408554 0.131130 0.073 Uiso 1 1 calc R U . . .
C8 C 0.1328(13) 0.1746(13) 0.1272(16) 0.090(5) Uani 1 1 d . . . . .
H8A H 0.041742 0.152619 0.057374 0.109 Uiso 1 1 calc R U . . .
H8AB H 0.106070 0.157081 0.200130 0.109 Uiso 1 1 calc R U . . .
C9 C 0.2423(14) 0.0746(14) 0.0698(14) 0.088(4) Uani 1 1 d . . . . .
H9A H 0.246988 0.068544 -0.018265 0.105 Uiso 1 1 calc R U . . .
H9AB H 0.213014 -0.027017 0.059082 0.105 Uiso 1 1 calc R U . . .
C10 C 0.4894(14) 0.0582(12) 0.1821(14) 0.078(4) Uani 1 1 d . . . . .
H10 H 0.465909 -0.046111 0.128496 0.094 Uiso 1 1 calc R U . . .
C11 C 0.6318(15) 0.1174(15) 0.2761(17) 0.085(4) Uani 1 1 d . . . . .
C12 C 0.7184(17) 0.0048(17) 0.2871(18) 0.097(5) Uani 1 1 d . . . . .
H12 H 0.678530 -0.097674 0.239387 0.116 Uiso 1 1 calc R U . . .
C13 C 0.860(2) 0.050(2) 0.3682(17) 0.106(5) Uani 1 1 d . . . . .
H13 H 0.915204 -0.022837 0.377653 0.127 Uiso 1 1 calc R U . . .
C14 C 0.9227(15) 0.202(2) 0.4374(17) 0.096(5) Uani 1 1 d . . . . .
H14 H 1.019834 0.230459 0.492404 0.115 Uiso 1 1 calc R U . . .
C15 C 0.8416(13) 0.3084(16) 0.4241(14) 0.086(4) Uani 1 1 d . . . . .
H15 H 0.884716 0.410110 0.469601 0.103 Uiso 1 1 calc R U . . .
C16 C 0.6922(12) 0.2675(13) 0.3422(11) 0.058(3) Uani 1 1 d . . . . .
C17 C 0.4658(12) 0.3700(14) 0.0927(13) 0.073(3) Uani 1 1 d . . . . .
H17A H 0.427603 0.274944 0.011940 0.088 Uiso 1 1 calc R U . . .
H17B H 0.421812 0.450521 0.077634 0.088 Uiso 1 1 calc R U . . .
C18 C 0.631(2) 0.4008(18) 0.1202(19) 0.108(6) Uani 1 1 d . . . . .
C19 C 0.7115(17) 0.5645(17) 0.2142(18) 0.108(5) Uani 1 1 d . . . . .
H19A H 0.746159 0.608694 0.160758 0.163 Uiso 1 1 calc R U . . .
H19B H 0.795942 0.562841 0.279057 0.163 Uiso 1 1 calc R U . . .
H19C H 0.642515 0.623905 0.261364 0.163 Uiso 1 1 calc R U . . .
H1 H 0.418(5) 0.354(11) 0.494(5) 0.05(3) Uiso 1 1 d D . . . .
H16 H 0.31(3) 0.414(16) 0.481(17) 0.28(16) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.891(9) . ?
Co1 N2 1.893(9) . ?
Co1 O2 1.918(7) . ?
Co1 O1 1.923(8) . ?
Co1 C17 2.045(14) . ?
Co1 O4 2.164(9) . ?
O1 C1 1.328(13) . ?
O2 C16 1.335(12) . ?
O3 C18 1.200(18) . ?
O4 H1 0.83(2) . ?
O4 H16 0.83(2) . ?
N1 C7 1.286(14) . ?
N1 C8 1.465(14) . ?
N2 C10 1.301(14) . ?
N2 C9 1.484(14) . ?
C1 C2 1.366(15) . ?
C1 C6 1.424(17) . ?
C2 C3 1.387(18) . ?
C2 H2 0.9300 . ?
C3 C4 1.40(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.337(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.421(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(16) . ?
C7 H7 0.9300 . ?
C8 C9 1.483(17) . ?
C8 H8A 0.9700 . ?
C8 H8AB 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9AB 0.9700 . ?
C10 C11 1.421(18) . ?
C10 H10 0.9300 . ?
C11 C16 1.365(17) . ?
C11 C12 1.430(19) . ?
C12 C13 1.36(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.39(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.361(18) . ?
C14 H14 0.9300 . ?
C15 C16 1.421(15) . ?
C15 H15 0.9300 . ?
C17 C18 1.47(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.54(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
N1 Co1 N2 86.2(4) . . ?
N1 Co1 O2 175.6(4) . . ?
N2 Co1 O2 93.5(4) . . ?
N1 Co1 O1 92.0(4) . . ?
N2 Co1 O1 177.8(4) . . ?
O2 Co1 O1 88.2(3) . . ?
N1 Co1 C17 91.6(5) . . ?
N2 Co1 C17 90.0(5) . . ?
O2 Co1 C17 92.9(4) . . ?
O1 Co1 C17 91.2(5) . . ?
N1 Co1 O4 87.6(4) . . ?
N2 Co1 O4 89.8(4) . . ?
O2 Co1 O4 88.0(3) . . ?
O1 Co1 O4 88.9(4) . . ?
C17 Co1 O4 179.2(3) . . ?
C1 O1 Co1 126.2(7) . . ?
C16 O2 Co1 124.9(6) . . ?
Co1 O4 H1 117(4) . . ?
Co1 O4 H16 120(5) . . ?
H1 O4 H16 92(10) . . ?
C7 N1 C8 123.0(9) . . ?
C7 N1 Co1 126.4(7) . . ?
C8 N1 Co1 110.6(8) . . ?
C10 N2 C9 120.4(10) . . ?
C10 N2 Co1 127.8(7) . . ?
C9 N2 Co1 111.8(8) . . ?
O1 C1 C2 119.0(10) . . ?
O1 C1 C6 121.7(9) . . ?
C2 C1 C6 118.9(11) . . ?
C1 C2 C3 122.0(12) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 119.4(13) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.6(14) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 122.5(12) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C7 C6 C5 119.1(11) . . ?
C7 C6 C1 122.8(11) . . ?
C5 C6 C1 117.1(11) . . ?
N1 C7 C6 125.7(10) . . ?
N1 C7 H7 117.2 . . ?
C6 C7 H7 117.2 . . ?
N1 C8 C9 108.6(10) . . ?
N1 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
N1 C8 H8AB 110.0 . . ?
C9 C8 H8AB 110.0 . . ?
H8A C8 H8AB 108.4 . . ?
C8 C9 N2 106.4(10) . . ?
C8 C9 H9A 110.5 . . ?
N2 C9 H9A 110.5 . . ?
C8 C9 H9AB 110.5 . . ?
N2 C9 H9AB 110.5 . . ?
H9A C9 H9AB 108.6 . . ?
N2 C10 C11 122.9(10) . . ?
N2 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C16 C11 C10 124.5(12) . . ?
C16 C11 C12 120.5(13) . . ?
C10 C11 C12 114.6(12) . . ?
C13 C12 C11 119.0(14) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 121.4(15) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 119.5(13) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.3(13) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
O2 C16 C11 125.0(10) . . ?
O2 C16 C15 116.5(10) . . ?
C11 C16 C15 118.2(11) . . ?
C18 C17 Co1 108.2(10) . . ?
C18 C17 H17A 110.1 . . ?
Co1 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
Co1 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
O3 C18 C17 121.3(13) . . ?
O3 C18 C19 120.1(15) . . ?
C17 C18 C19 118.7(14) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_refine_diff_density_max         0.531
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.100

