# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2288033'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Faculty of Science, Palacky University in Olomouc
Czech Republic
;
_audit_update_record             
;
2023-08-10 deposited with the CCDC.	2023-10-26 downloaded from the CCDC.
;
_audit_creation_date             2023-06-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 Co N2 O6, C H4 O'
_chemical_formula_sum            'C21 H22 Co N2 O7'
_chemical_formula_weight         473.33
_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'
H H 0.0000 0.0000 '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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_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                   8.1602(2)
_cell_length_b                   18.3720(3)
_cell_length_c                   14.2319(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.006(2)
_cell_angle_gamma                90
_cell_volume                     2078.90(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8214
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.344
_cell_measurement_theta_min      3.998
_shelx_estimated_absorpt_T_max   0.425
_shelx_estimated_absorpt_T_min   0.278
_exptl_absorpt_coefficient_mu    6.884
_exptl_absorpt_correction_T_max  0.483
_exptl_absorpt_correction_T_min  0.288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11709
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.350
_diffrn_reflns_theta_min         3.994
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3233
_reflns_number_total             3784
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.00037(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3784
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.033
_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)+(0.0462P)²+0.3280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0873
_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 C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C9(H9A,H9B), C10(H10A,H10B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C21(H21)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
2.d Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_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 0.63766(4) 0.69542(2) 0.40990(2) 0.04074(12) Uani 1 1 d . . . . .
O1 O 0.74933(18) 0.62166(8) 0.34300(9) 0.0453(3) Uani 1 1 d . . . . .
O2 O 0.8856(2) 0.66285(8) 0.51646(10) 0.0487(4) Uani 1 1 d . . . . .
O3 O 0.40136(18) 0.63326(8) 0.33641(9) 0.0465(4) Uani 1 1 d . . . . .
O5 O 0.94847(19) 0.53956(8) 0.34259(10) 0.0493(4) Uani 1 1 d . . . . .
O4 O 0.5296(2) 0.66322(10) 0.51459(10) 0.0562(4) Uani 1 1 d . . . . .
O6 O 0.3806(2) 0.57842(12) 0.56914(12) 0.0737(5) Uani 1 1 d . . . . .
N2 N 0.5443(2) 0.76189(10) 0.29228(13) 0.0502(4) Uani 1 1 d . . . . .
N1 N 0.7248(2) 0.79456(10) 0.47286(15) 0.0524(5) Uani 1 1 d . . . . .
C1 C 0.8745(3) 0.58370(11) 0.38377(14) 0.0397(4) Uani 1 1 d . . . . .
C2 C 0.9391(3) 0.59275(11) 0.49100(14) 0.0454(5) Uani 1 1 d . . . . .
H2A H 0.8940 0.5549 0.5254 0.055 Uiso 1 1 calc R U . . .
H2B H 1.0609 0.5896 0.5076 0.055 Uiso 1 1 calc R U . . .
C3 C 0.9411(3) 0.68680(11) 0.60904(15) 0.0431(5) Uani 1 1 d . . . . .
C4 C 1.0897(4) 0.67286(16) 0.77294(17) 0.0634(7) Uani 1 1 d . . . . .
H4 H 1.1521 0.6439 0.8217 0.076 Uiso 1 1 calc R U . . .
C5 C 1.0554(3) 0.74342(16) 0.79287(18) 0.0645(7) Uani 1 1 d . . . . .
H5 H 1.0927 0.7621 0.8547 0.077 Uiso 1 1 calc R U . . .
C6 C 0.9649(3) 0.78644(14) 0.72012(18) 0.0572(6) Uani 1 1 d . . . . .
H6 H 0.9431 0.8346 0.7333 0.069 Uiso 1 1 calc R U . . .
C7 C 0.9053(3) 0.75939(12) 0.62721(16) 0.0459(5) Uani 1 1 d . . . . .
C8 C 0.8140(3) 0.81026(12) 0.55593(19) 0.0528(6) Uani 1 1 d . . . . .
H8 H 0.8216 0.8593 0.5727 0.063 Uiso 1 1 calc R U . . .
C9 C 0.6389(3) 0.85436(14) 0.4122(2) 0.0677(7) Uani 1 1 d . . . . .
H9A H 0.7031 0.8990 0.4270 0.081 Uiso 1 1 calc R U . . .
H9B H 0.5283 0.8622 0.4250 0.081 Uiso 1 1 calc R U . . .
C10 C 0.6225(4) 0.83479(14) 0.3086(2) 0.0657(7) Uani 1 1 d . . . . .
H10A H 0.5531 0.8704 0.2675 0.079 Uiso 1 1 calc R U . . .
H10B H 0.7325 0.8342 0.2933 0.079 Uiso 1 1 calc R U . . .
C11 C 0.4538(3) 0.74774(15) 0.20949(16) 0.0562(6) Uani 1 1 d . . . . .
H11 H 0.4418 0.7848 0.1639 0.067 Uiso 1 1 calc R U . . .
C12 C 0.3669(3) 0.67976(14) 0.17826(16) 0.0538(6) Uani 1 1 d . . . . .
C13 C 0.3000(4) 0.6717(2) 0.07935(17) 0.0725(8) Uani 1 1 d . . . . .
H13 H 0.3154 0.7086 0.0375 0.087 Uiso 1 1 calc R U . . .
C14 C 0.2120(4) 0.6103(2) 0.04270(18) 0.0815(9) Uani 1 1 d . . . . .
H14 H 0.1690 0.6058 -0.0233 0.098 Uiso 1 1 calc R U . . .
C15 C 0.1879(3) 0.55590(19) 0.10363(19) 0.0715(8) Uani 1 1 d . . . . .
H15 H 0.1280 0.5145 0.0786 0.086 Uiso 1 1 calc R U . . .
C16 C 0.2517(3) 0.56155(15) 0.20224(17) 0.0568(6) Uani 1 1 d . . . . .
H16 H 0.2348 0.5241 0.2431 0.068 Uiso 1 1 calc R U . . .
C17 C 0.3402(3) 0.62290(13) 0.23948(14) 0.0470(5) Uani 1 1 d . . . . .
C18 C 0.3676(3) 0.57974(13) 0.40268(15) 0.0486(5) Uani 1 1 d . . . . .
H18A H 0.4251 0.5346 0.3950 0.058 Uiso 1 1 calc R U . . .
H18B H 0.2478 0.5700 0.3905 0.058 Uiso 1 1 calc R U . . .
C19 C 0.4298(3) 0.60910(13) 0.50420(15) 0.0494(5) Uani 1 1 d . . . . .
C21 C 1.0332(3) 0.64380(13) 0.68150(15) 0.0540(6) Uani 1 1 d . . . . .
H21 H 1.0573 0.5957 0.6691 0.065 Uiso 1 1 calc R U . . .
O7 O 0.8206(2) 0.51194(11) 0.14896(12) 0.0650(5) Uani 1 1 d . . . . .
H7 H 0.8704 0.5194 0.2049 0.098 Uiso 1 1 calc R U . . .
C20 C 0.6481(4) 0.51174(18) 0.1430(2) 0.0785(8) Uani 1 1 d . . . . .
H20A H 0.5912 0.4915 0.0822 0.118 Uiso 1 1 calc R U . . .
H20B H 0.6101 0.5607 0.1482 0.118 Uiso 1 1 calc R U . . .
H20C H 0.6240 0.4829 0.1945 0.118 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 O1 1.9911(14) . ?
Co1 O2 2.3176(14) . ?
Co1 O3 2.2822(15) . ?
Co1 O4 1.9848(16) . ?
Co1 N2 2.0736(18) . ?
Co1 N1 2.0829(19) . ?
O1 C1 1.265(2) . ?
O2 C2 1.432(2) . ?
O2 C3 1.366(2) . ?
O3 C17 1.371(2) . ?
O3 C18 1.431(3) . ?
O5 C1 1.235(2) . ?
O4 C19 1.272(3) . ?
O6 C19 1.225(3) . ?
N2 C10 1.479(3) . ?
N2 C11 1.269(3) . ?
N1 C8 1.274(3) . ?
N1 C9 1.473(3) . ?
C1 C2 1.507(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C7 1.402(3) . ?
C3 C21 1.380(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(4) . ?
C4 C21 1.386(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.394(3) . ?
C7 C8 1.455(3) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.494(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9300 . ?
C11 C12 1.456(4) . ?
C12 C13 1.398(3) . ?
C12 C17 1.409(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.366(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.519(3) . ?
C21 H21 0.9300 . ?
O7 H7 0.8200 . ?
O7 C20 1.391(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 73.20(5) . . ?
O1 Co1 O3 82.57(6) . . ?
O1 Co1 N2 98.00(7) . . ?
O1 Co1 N1 130.71(7) . . ?
O3 Co1 O2 133.94(6) . . ?
O4 Co1 O1 118.99(7) . . ?
O4 Co1 O2 84.37(6) . . ?
O4 Co1 O3 73.89(6) . . ?
O4 Co1 N2 129.57(8) . . ?
O4 Co1 N1 95.97(8) . . ?
N2 Co1 O2 142.02(7) . . ?
N2 Co1 O3 78.80(7) . . ?
N2 Co1 N1 81.96(8) . . ?
N1 Co1 O2 77.36(6) . . ?
N1 Co1 O3 143.71(7) . . ?
C1 O1 Co1 124.41(13) . . ?
C2 O2 Co1 109.72(12) . . ?
C3 O2 Co1 126.79(12) . . ?
C3 O2 C2 118.68(15) . . ?
C17 O3 Co1 127.57(13) . . ?
C17 O3 C18 119.16(17) . . ?
C18 O3 Co1 108.04(11) . . ?
C19 O4 Co1 121.77(14) . . ?
C10 N2 Co1 109.82(15) . . ?
C11 N2 Co1 131.33(18) . . ?
C11 N2 C10 118.2(2) . . ?
C8 N1 Co1 131.72(16) . . ?
C8 N1 C9 118.2(2) . . ?
C9 N1 Co1 109.19(15) . . ?
O1 C1 C2 117.77(17) . . ?
O5 C1 O1 125.09(18) . . ?
O5 C1 C2 117.14(18) . . ?
O2 C2 C1 107.36(16) . . ?
O2 C2 H2A 110.2 . . ?
O2 C2 H2B 110.2 . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
O2 C3 C7 116.53(19) . . ?
O2 C3 C21 122.89(18) . . ?
C21 C3 C7 120.5(2) . . ?
C5 C4 H4 119.4 . . ?
C5 C4 C21 121.3(2) . . ?
C21 C4 H4 119.4 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(2) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.5(2) . . ?
C7 C6 H6 119.3 . . ?
C3 C7 C8 125.3(2) . . ?
C6 C7 C3 118.1(2) . . ?
C6 C7 C8 116.6(2) . . ?
N1 C8 C7 126.7(2) . . ?
N1 C8 H8 116.7 . . ?
C7 C8 H8 116.7 . . ?
N1 C9 H9A 109.9 . . ?
N1 C9 H9B 109.9 . . ?
N1 C9 C10 108.9(2) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
N2 C10 C9 108.2(2) . . ?
N2 C10 H10A 110.1 . . ?
N2 C10 H10B 110.1 . . ?
C9 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
N2 C11 H11 116.5 . . ?
N2 C11 C12 127.0(2) . . ?
C12 C11 H11 116.5 . . ?
C13 C12 C11 116.8(2) . . ?
C13 C12 C17 117.7(3) . . ?
C17 C12 C11 125.5(2) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.2 . . ?
O3 C17 C12 116.6(2) . . ?
O3 C17 C16 122.8(2) . . ?
C16 C17 C12 120.6(2) . . ?
O3 C18 H18A 110.1 . . ?
O3 C18 H18B 110.1 . . ?
O3 C18 C19 108.08(18) . . ?
H18A C18 H18B 108.4 . . ?
C19 C18 H18A 110.1 . . ?
C19 C18 H18B 110.1 . . ?
O4 C19 C18 117.14(18) . . ?
O6 C19 O4 125.6(2) . . ?
O6 C19 C18 117.3(2) . . ?
C3 C21 C4 119.4(2) . . ?
C3 C21 H21 120.3 . . ?
C4 C21 H21 120.3 . . ?
C20 O7 H7 109.5 . . ?
O7 C20 H20A 109.5 . . ?
O7 C20 H20B 109.5 . . ?
O7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O5 -177.43(15) . . . . ?
Co1 O1 C1 C2 2.6(3) . . . . ?
Co1 O2 C2 C1 28.5(2) . . . . ?
Co1 O2 C3 C7 -35.9(3) . . . . ?
Co1 O2 C3 C21 146.44(19) . . . . ?
Co1 O3 C17 C12 -33.2(3) . . . . ?
Co1 O3 C17 C16 148.91(18) . . . . ?
Co1 O3 C18 C19 30.7(2) . . . . ?
Co1 O4 C19 O6 167.0(2) . . . . ?
Co1 O4 C19 C18 -12.5(3) . . . . ?
Co1 N2 C10 C9 -38.8(2) . . . . ?
Co1 N2 C11 C12 10.2(4) . . . . ?
Co1 N1 C8 C7 10.9(4) . . . . ?
Co1 N1 C9 C10 -39.7(3) . . . . ?
O1 C1 C2 O2 -22.7(3) . . . . ?
O2 C3 C7 C6 -177.9(2) . . . . ?
O2 C3 C7 C8 0.3(3) . . . . ?
O2 C3 C21 C4 177.9(2) . . . . ?
O3 C18 C19 O4 -15.6(3) . . . . ?
O3 C18 C19 O6 164.8(2) . . . . ?
O5 C1 C2 O2 157.35(19) . . . . ?
N2 C11 C12 C13 -168.6(2) . . . . ?
N2 C11 C12 C17 13.6(4) . . . . ?
N1 C9 C10 N2 52.1(3) . . . . ?
C2 O2 C3 C7 171.3(2) . . . . ?
C2 O2 C3 C21 -6.4(3) . . . . ?
C3 O2 C2 C1 -174.36(18) . . . . ?
C3 C7 C8 N1 15.0(4) . . . . ?
C4 C5 C6 C7 1.1(4) . . . . ?
C5 C4 C21 C3 0.2(4) . . . . ?
C5 C6 C7 C3 -0.5(4) . . . . ?
C5 C6 C7 C8 -178.9(2) . . . . ?
C6 C7 C8 N1 -166.8(2) . . . . ?
C7 C3 C21 C4 0.3(4) . . . . ?
C8 N1 C9 C10 150.0(2) . . . . ?
C9 N1 C8 C7 178.5(2) . . . . ?
C10 N2 C11 C12 179.6(2) . . . . ?
C11 N2 C10 C9 149.6(2) . . . . ?
C11 C12 C13 C14 -178.4(3) . . . . ?
C11 C12 C17 O3 0.2(3) . . . . ?
C11 C12 C17 C16 178.1(2) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C13 C12 C17 O3 -177.6(2) . . . . ?
C13 C12 C17 C16 0.3(3) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C15 C16 C17 O3 177.6(2) . . . . ?
C15 C16 C17 C12 -0.2(4) . . . . ?
C17 O3 C18 C19 -172.92(17) . . . . ?
C17 C12 C13 C14 -0.4(4) . . . . ?
C18 O3 C17 C12 175.56(19) . . . . ?
C18 O3 C17 C16 -2.3(3) . . . . ?
C21 C3 C7 C6 -0.2(3) . . . . ?
C21 C3 C7 C8 178.0(2) . . . . ?
C21 C4 C5 C6 -0.9(4) . . . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 2288037'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Faculty of Science, Palacky University in Olomouc
Czech Republic
;
_audit_update_record             
;
2023-08-10 deposited with the CCDC.	2023-10-26 downloaded from the CCDC.
;
_audit_creation_date             2023-06-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H20 Co N2 O6, C H4 O'
_chemical_formula_sum            'C22 H24 Co N2 O7'
_chemical_formula_weight         487.36
_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'
H H 0.0000 0.0000 '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'
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                   8.1468(2)
_cell_length_b                   9.7759(3)
_cell_length_c                   14.0873(3)
_cell_angle_alpha                93.491(2)
_cell_angle_beta                 104.865(2)
_cell_angle_gamma                93.594(2)
_cell_volume                     1078.81(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2840
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.522
_cell_measurement_theta_min      3.233
_shelx_estimated_absorpt_T_max   0.435
_shelx_estimated_absorpt_T_min   0.298
_exptl_absorpt_coefficient_mu    6.649
_exptl_absorpt_correction_T_max  0.488
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21859
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.883
_diffrn_reflns_theta_min         3.256
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3845
_reflns_number_total             4031
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4031
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.075
_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)+(0.0489P)²+0.2113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0843
_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 C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C10(H10A,H10B), C27(H27A,H27B), C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C18(H18), C19(H19), C8(H8), C16(H16), C17(H17), C3(H3), C6(H6),
 C5(H5), C4(H4)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C)
2.d Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_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 0.74775(3) 0.65475(2) 0.31953(2) 0.03471(10) Uani 1 1 d . . . . .
O1 O 0.52441(17) 0.73429(14) 0.25554(9) 0.0469(3) Uani 1 1 d . . . . .
O3 O 0.85814(19) 0.83958(13) 0.26320(9) 0.0510(3) Uani 1 1 d . . . . .
O2 O 0.64012(18) 0.73741(13) 0.43936(9) 0.0470(3) Uani 1 1 d . . . . .
O4 O 0.97352(17) 0.71303(13) 0.41592(10) 0.0476(3) Uani 1 1 d . . . . .
O6 O 1.17589(19) 0.87763(15) 0.48646(11) 0.0581(4) Uani 1 1 d . . . . .
N2 N 0.75278(19) 0.56897(15) 0.18062(11) 0.0406(3) Uani 1 1 d . . . . .
N1 N 0.72242(19) 0.47498(14) 0.38767(11) 0.0389(3) Uani 1 1 d . . . . .
O5 O 0.3609(2) 0.90704(18) 0.26213(11) 0.0711(5) Uani 1 1 d . . . . .
O7 O 0.2987(2) 0.6161(3) 0.08661(14) 0.0925(7) Uani 1 1 d . . . . .
H7 H 0.3734 0.6623 0.1285 0.139 Uiso 1 1 calc R U . . .
C15 C 0.7300(2) 0.57495(18) 0.55380(14) 0.0398(4) Uani 1 1 d . . . . .
C28 C 1.0515(2) 0.83071(18) 0.42073(14) 0.0412(4) Uani 1 1 d . . . . .
C14 C 0.7265(2) 0.46497(18) 0.47811(14) 0.0411(4) Uani 1 1 d . . . . .
H14 H 0.7275 0.3762 0.4985 0.049 Uiso 1 1 calc R U . . .
C23 C 0.4682(2) 0.83089(19) 0.30050(14) 0.0441(4) Uani 1 1 d . . . . .
C20 C 0.6881(2) 0.70986(18) 0.53599(13) 0.0384(4) Uani 1 1 d . . . . .
C7 C 0.8096(3) 0.8828(2) 0.17057(14) 0.0445(4) Uani 1 1 d . . . . .
C18 C 0.7381(3) 0.7701(2) 0.70852(15) 0.0512(5) Uani 1 1 d . . . . .
H18 H 0.7422 0.8354 0.7601 0.061 Uiso 1 1 calc R U . . .
C19 C 0.6918(3) 0.8061(2) 0.61236(14) 0.0452(4) Uani 1 1 d . . . . .
H19 H 0.6633 0.8950 0.5993 0.054 Uiso 1 1 calc R U . . .
C2 C 0.7420(2) 0.7816(2) 0.09322(14) 0.0446(4) Uani 1 1 d . . . . .
C8 C 0.7303(2) 0.6336(2) 0.10251(14) 0.0445(4) Uani 1 1 d . . . . .
H8 H 0.7027 0.5786 0.0435 0.053 Uiso 1 1 calc R U . . .
C22 C 0.5428(2) 0.85224(18) 0.41091(13) 0.0412(4) Uani 1 1 d . . . . .
H22A H 0.6152 0.9374 0.4280 0.049 Uiso 1 1 calc R U . . .
H22B H 0.4525 0.8565 0.4442 0.049 Uiso 1 1 calc R U . . .
C10 C 0.7442(3) 0.41789(19) 0.16417(15) 0.0498(5) Uani 1 1 d . . . . .
H10A H 0.8589 0.3885 0.1817 0.060 Uiso 1 1 calc R U . . .
H10B H 0.6951 0.3915 0.0947 0.060 Uiso 1 1 calc R U . . .
C27 C 0.9867(3) 0.92056(18) 0.33733(14) 0.0453(4) Uani 1 1 d . . . . .
H27A H 0.9394 1.0002 0.3612 0.054 Uiso 1 1 calc R U . . .
H27B H 1.0793 0.9522 0.3104 0.054 Uiso 1 1 calc R U . . .
C16 C 0.7729(3) 0.5419(2) 0.65146(15) 0.0496(5) Uani 1 1 d . . . . .
H16 H 0.7987 0.4526 0.6652 0.060 Uiso 1 1 calc R U . . .
C17 C 0.7784(3) 0.6379(2) 0.72852(15) 0.0545(5) Uani 1 1 d . . . . .
H17 H 0.8088 0.6138 0.7932 0.065 Uiso 1 1 calc R U . . .
C11 C 0.6399(3) 0.34454(19) 0.22302(15) 0.0482(4) Uani 1 1 d . . . . .
H11A H 0.6106 0.2504 0.1948 0.058 Uiso 1 1 calc R U . . .
H11B H 0.5343 0.3884 0.2163 0.058 Uiso 1 1 calc R U . . .
C12 C 0.7268(3) 0.34250(18) 0.33162(15) 0.0505(5) Uani 1 1 d . . . . .
H12A H 0.6709 0.2696 0.3586 0.061 Uiso 1 1 calc R U . . .
H12B H 0.8444 0.3225 0.3394 0.061 Uiso 1 1 calc R U . . .
C3 C 0.6939(3) 0.8244(2) -0.00217(15) 0.0578(5) Uani 1 1 d . . . . .
H3 H 0.6507 0.7586 -0.0547 0.069 Uiso 1 1 calc R U . . .
C6 C 0.8272(3) 1.0192(2) 0.15184(16) 0.0601(6) Uani 1 1 d . . . . .
H6 H 0.8741 1.0859 0.2032 0.072 Uiso 1 1 calc R U . . .
C5 C 0.7744(4) 1.0562(2) 0.05596(18) 0.0688(7) Uani 1 1 d . . . . .
H5 H 0.7844 1.1483 0.0438 0.083 Uiso 1 1 calc R U . . .
C4 C 0.7081(4) 0.9601(3) -0.02104(17) 0.0697(7) Uani 1 1 d . . . . .
H4 H 0.6731 0.9860 -0.0851 0.084 Uiso 1 1 calc R U . . .
C32 C 0.1411(3) 0.6522(3) 0.0936(2) 0.0769(7) Uani 1 1 d . . . . .
H32A H 0.0581 0.6268 0.0321 0.115 Uiso 1 1 calc R U . . .
H32B H 0.1459 0.7497 0.1087 0.115 Uiso 1 1 calc R U . . .
H32C H 0.1094 0.6052 0.1449 0.115 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 O1 2.0370(13) . ?
Co1 O3 2.2451(13) . ?
Co1 O2 2.2257(13) . ?
Co1 O4 2.0110(13) . ?
Co1 N2 2.0929(15) . ?
Co1 N1 2.0770(15) . ?
O1 C23 1.278(2) . ?
O3 C7 1.364(2) . ?
O3 C27 1.431(2) . ?
O2 C20 1.365(2) . ?
O2 C22 1.433(2) . ?
O4 C28 1.268(2) . ?
O6 C28 1.226(2) . ?
N2 C8 1.280(2) . ?
N2 C10 1.475(2) . ?
N1 C14 1.276(2) . ?
N1 C12 1.482(2) . ?
O5 C23 1.224(2) . ?
O7 H7 0.8200 . ?
O7 C32 1.379(3) . ?
C15 C14 1.461(3) . ?
C15 C20 1.404(2) . ?
C15 C16 1.393(3) . ?
C28 C27 1.515(3) . ?
C14 H14 0.9300 . ?
C23 C22 1.514(3) . ?
C20 C19 1.379(3) . ?
C7 C2 1.400(3) . ?
C7 C6 1.381(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(3) . ?
C18 C17 1.381(3) . ?
C19 H19 0.9300 . ?
C2 C8 1.460(3) . ?
C2 C3 1.397(3) . ?
C8 H8 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.511(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.514(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C4 1.372(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.386(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.365(4) . ?
C4 H4 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O3 82.20(6) . . ?
O1 Co1 O2 72.19(5) . . ?
O1 Co1 N2 88.89(6) . . ?
O1 Co1 N1 115.00(6) . . ?
O2 Co1 O3 105.42(5) . . ?
O4 Co1 O1 139.74(5) . . ?
O4 Co1 O3 73.20(5) . . ?
O4 Co1 O2 84.08(6) . . ?
O4 Co1 N2 117.11(6) . . ?
O4 Co1 N1 91.87(5) . . ?
N2 Co1 O3 80.79(6) . . ?
N2 Co1 O2 158.73(6) . . ?
N1 Co1 O3 162.79(6) . . ?
N1 Co1 O2 80.87(5) . . ?
N1 Co1 N2 99.18(6) . . ?
C23 O1 Co1 120.93(12) . . ?
C7 O3 Co1 127.13(11) . . ?
C7 O3 C27 119.39(14) . . ?
C27 O3 Co1 113.40(10) . . ?
C20 O2 Co1 126.34(10) . . ?
C20 O2 C22 120.12(13) . . ?
C22 O2 Co1 111.82(10) . . ?
C28 O4 Co1 123.56(12) . . ?
C8 N2 Co1 125.17(13) . . ?
C8 N2 C10 115.06(16) . . ?
C10 N2 Co1 118.40(12) . . ?
C14 N1 Co1 126.92(12) . . ?
C14 N1 C12 114.50(15) . . ?
C12 N1 Co1 117.86(12) . . ?
C32 O7 H7 109.5 . . ?
C20 C15 C14 125.36(17) . . ?
C16 C15 C14 117.23(16) . . ?
C16 C15 C20 117.37(17) . . ?
O4 C28 C27 117.18(15) . . ?
O6 C28 O4 125.71(17) . . ?
O6 C28 C27 117.10(16) . . ?
N1 C14 C15 128.36(16) . . ?
N1 C14 H14 115.8 . . ?
C15 C14 H14 115.8 . . ?
O1 C23 C22 116.44(15) . . ?
O5 C23 O1 125.79(18) . . ?
O5 C23 C22 117.77(17) . . ?
O2 C20 C15 115.91(15) . . ?
O2 C20 C19 122.88(16) . . ?
C19 C20 C15 121.19(17) . . ?
O3 C7 C2 116.96(16) . . ?
O3 C7 C6 122.58(18) . . ?
C6 C7 C2 120.45(18) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.51(19) . . ?
C20 C19 C18 119.76(18) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C7 C2 C8 125.55(17) . . ?
C3 C2 C7 117.52(18) . . ?
C3 C2 C8 116.73(18) . . ?
N2 C8 C2 129.00(17) . . ?
N2 C8 H8 115.5 . . ?
C2 C8 H8 115.5 . . ?
O2 C22 C23 106.75(14) . . ?
O2 C22 H22A 110.4 . . ?
O2 C22 H22B 110.4 . . ?
C23 C22 H22A 110.4 . . ?
C23 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
N2 C10 H10A 109.0 . . ?
N2 C10 H10B 109.0 . . ?
N2 C10 C11 113.07(16) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
O3 C27 C28 107.66(14) . . ?
O3 C27 H27A 110.2 . . ?
O3 C27 H27B 110.2 . . ?
C28 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.84(18) . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 119.31(19) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C10 C11 H11A 108.5 . . ?
C10 C11 H11B 108.5 . . ?
C10 C11 C12 114.89(17) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
N1 C12 C11 112.27(15) . . ?
N1 C12 H12A 109.2 . . ?
N1 C12 H12B 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.3(2) . . ?
C4 C3 H3 118.9 . . ?
C7 C6 H6 120.2 . . ?
C7 C6 C5 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.7(2) . . ?
C5 C4 H4 120.6 . . ?
O7 C32 H32A 109.5 . . ?
O7 C32 H32B 109.5 . . ?
O7 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C23 O5 161.63(19) . . . . ?
Co1 O1 C23 C22 -18.1(2) . . . . ?
Co1 O3 C7 C2 -29.3(3) . . . . ?
Co1 O3 C7 C6 151.62(18) . . . . ?
Co1 O3 C27 C28 19.74(19) . . . . ?
Co1 O2 C20 C15 -37.0(2) . . . . ?
Co1 O2 C20 C19 144.63(15) . . . . ?
Co1 O2 C22 C23 30.03(17) . . . . ?
Co1 O4 C28 O6 169.02(16) . . . . ?
Co1 O4 C28 C27 -11.8(2) . . . . ?
Co1 N2 C8 C2 18.2(3) . . . . ?
Co1 N2 C10 C11 32.1(2) . . . . ?
Co1 N1 C14 C15 7.8(3) . . . . ?
Co1 N1 C12 C11 -36.7(2) . . . . ?
O1 C23 C22 O2 -10.2(2) . . . . ?
O3 C7 C2 C8 -4.5(3) . . . . ?
O3 C7 C2 C3 -179.18(18) . . . . ?
O3 C7 C6 C5 -179.7(2) . . . . ?
O2 C20 C19 C18 178.52(18) . . . . ?
O4 C28 C27 O3 -7.1(2) . . . . ?
O6 C28 C27 O3 172.13(18) . . . . ?
N2 C10 C11 C12 -75.4(2) . . . . ?
O5 C23 C22 O2 170.05(19) . . . . ?
C15 C20 C19 C18 0.3(3) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C14 N1 C12 C11 152.44(17) . . . . ?
C14 C15 C20 O2 0.3(3) . . . . ?
C14 C15 C20 C19 178.66(18) . . . . ?
C14 C15 C16 C17 -179.40(19) . . . . ?
C20 O2 C22 C23 -163.98(16) . . . . ?
C20 C15 C14 N1 16.4(3) . . . . ?
C20 C15 C16 C17 -1.4(3) . . . . ?
C7 O3 C27 C28 -163.46(17) . . . . ?
C7 C2 C8 N2 11.7(3) . . . . ?
C7 C2 C3 C4 -1.2(3) . . . . ?
C7 C6 C5 C4 -1.3(4) . . . . ?
C19 C18 C17 C16 0.4(3) . . . . ?
C2 C7 C6 C5 1.3(4) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C8 N2 C10 C11 -135.23(19) . . . . ?
C8 C2 C3 C4 -176.3(2) . . . . ?
C22 O2 C20 C15 159.18(16) . . . . ?
C22 O2 C20 C19 -19.2(3) . . . . ?
C10 N2 C8 C2 -175.45(19) . . . . ?
C10 C11 C12 N1 78.2(2) . . . . ?
C27 O3 C7 C2 154.35(18) . . . . ?
C27 O3 C7 C6 -24.7(3) . . . . ?
C16 C15 C14 N1 -165.78(19) . . . . ?
C16 C15 C20 O2 -177.50(17) . . . . ?
C16 C15 C20 C19 0.9(3) . . . . ?
C17 C18 C19 C20 -0.9(3) . . . . ?
C12 N1 C14 C15 177.69(18) . . . . ?
C3 C2 C8 N2 -173.6(2) . . . . ?
C6 C7 C2 C8 174.6(2) . . . . ?
C6 C7 C2 C3 -0.1(3) . . . . ?
C6 C5 C4 C3 0.0(4) . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2288038'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Faculty of Science, Palacky University in Olomouc
Czech Republic
;
_audit_update_record             
;
2023-08-10 deposited with the CCDC.	2023-10-26 downloaded from the CCDC.
;
_audit_creation_date             2023-06-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 Co N2 O6, C2 H6 O S'
_chemical_formula_sum            'C26 H24 Co N2 O7 S'
_chemical_formula_weight         567.46
_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'
H H 0.0000 0.0000 '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'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.2410(2)
_cell_length_b                   9.8612(2)
_cell_length_c                   15.9236(4)
_cell_angle_alpha                80.846(2)
_cell_angle_beta                 82.025(2)
_cell_angle_gamma                84.8036(19)
_cell_volume                     1262.10(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4336
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.910
_cell_measurement_theta_min      2.842
_shelx_estimated_absorpt_T_max   0.315
_shelx_estimated_absorpt_T_min   0.245
_exptl_absorpt_coefficient_mu    6.528
_exptl_absorpt_correction_T_max  0.522
_exptl_absorpt_correction_T_min  0.304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39638
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.913
_diffrn_reflns_theta_min         2.834
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4579
_reflns_number_total             4706
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.038
_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)+(0.0522P)²+0.2653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0822
_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 C(H,H,H) groups
2. Restrained distances
 S1-O7 \\sim S1A-O7A
 with sigma of 0.02
 S1-C25 \\sim S1A-C25A
 with sigma of 0.02
 S1-C26 \\sim S1A-C26A
 with sigma of 0.02
 O7-C26 \\sim O7A-C26A
 with sigma of 0.04
 C25-C26 \\sim C25A-C26A
 with sigma of 0.04
 O7-C25 \\sim O7A-C25A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O7 \\sim O7A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
C25 \\sim C26A \\sim C25A \\sim C26: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
S1 \\sim S1A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
4. Rigid body (RIGU) restrains
 C25A, C26, C26A, C25, S1A, S1, O7A, O7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(O7A)=Sof(S1A)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(S1)=Sof(O7)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=
 Sof(H26B)=Sof(H26C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C23(H23A,H23B)
6.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C16(H16), C4(H4), C7(H7), C21(H21), C12(H12), C6(H6),
 C5(H5), C14(H14), C18(H18), C20(H20), C13(H13), C19(H19)
6.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C25A(H25D,H25E,H25F), C26A(H26D,
 H26E,H26F)
;
_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 0.39116(3) 0.32046(2) 0.34467(2) 0.03390(9) Uani 1 1 d . . . . .
S1 S 0.8547(2) 0.65887(12) -0.04503(5) 0.0816(5) Uani 0.669(3) 1 d D U P A 1
O3 O 0.16646(14) 0.28944(12) 0.44369(7) 0.0423(3) Uani 1 1 d . . . . .
O2 O 0.59611(15) 0.16654(13) 0.29951(7) 0.0465(3) Uani 1 1 d . . . . .
O1 O 0.51360(15) 0.25134(12) 0.44417(7) 0.0435(3) Uani 1 1 d . . . . .
O4 O 0.24739(15) 0.21205(13) 0.29573(8) 0.0474(3) Uani 1 1 d . . . . .
O5 O 0.67622(18) 0.09194(15) 0.51253(8) 0.0573(3) Uani 1 1 d . . . . .
N1 N 0.49473(17) 0.43622(14) 0.23178(8) 0.0376(3) Uani 1 1 d . . . . .
N2 N 0.33239(16) 0.51585(13) 0.37648(8) 0.0364(3) Uani 1 1 d . . . . .
O6 O 0.04286(19) 0.07463(18) 0.31269(11) 0.0702(4) Uani 1 1 d . . . . .
C10 C 0.37357(19) 0.62212(16) 0.30711(10) 0.0372(3) Uani 1 1 d . . . . .
C15 C 0.4488(2) 0.58001(17) 0.23002(10) 0.0392(3) Uani 1 1 d . . . . .
C24 C 0.6091(2) 0.14251(17) 0.44909(10) 0.0394(3) Uani 1 1 d . . . . .
C8 C 0.2282(2) 0.45022(17) 0.52707(10) 0.0390(3) Uani 1 1 d . . . . .
C3 C 0.15918(19) 0.32597(17) 0.52310(10) 0.0380(3) Uani 1 1 d . . . . .
C2 C 0.0846(2) 0.17281(17) 0.43221(11) 0.0427(4) Uani 1 1 d . . . . .
H2A H -0.0331 0.1890 0.4463 0.051 Uiso 1 1 calc R U . . .
H2B H 0.1214 0.0915 0.4695 0.051 Uiso 1 1 calc R U . . .
C22 C 0.6517(2) 0.14342(18) 0.21836(10) 0.0408(3) Uani 1 1 d . . . . .
C17 C 0.6339(2) 0.25494(19) 0.15253(11) 0.0447(4) Uani 1 1 d . . . . .
C9 C 0.2953(2) 0.54420(17) 0.45350(10) 0.0403(3) Uani 1 1 d . . . . .
H9 H 0.3130 0.6322 0.4626 0.048 Uiso 1 1 calc R U . . .
C1 C 0.1256(2) 0.15200(18) 0.33946(12) 0.0446(4) Uani 1 1 d . . . . .
C23 C 0.6458(2) 0.07016(17) 0.37085(10) 0.0418(4) Uani 1 1 d . . . . .
H23A H 0.7621 0.0432 0.3606 0.050 Uiso 1 1 calc R U . . .
H23B H 0.5851 -0.0117 0.3790 0.050 Uiso 1 1 calc R U . . .
C11 C 0.3325(2) 0.76133(18) 0.31060(12) 0.0479(4) Uani 1 1 d . . . . .
H11 H 0.2852 0.7893 0.3621 0.058 Uiso 1 1 calc R U . . .
C16 C 0.5704(2) 0.39366(19) 0.16351(11) 0.0468(4) Uani 1 1 d . . . . .
H16 H 0.5863 0.4602 0.1153 0.056 Uiso 1 1 calc R U . . .
C4 C 0.0848(2) 0.24968(19) 0.59673(11) 0.0473(4) Uani 1 1 d . . . . .
H4 H 0.0369 0.1691 0.5935 0.057 Uiso 1 1 calc R U . . .
C7 C 0.2226(2) 0.4915(2) 0.60764(11) 0.0496(4) Uani 1 1 d . . . . .
H7 H 0.2671 0.5732 0.6117 0.060 Uiso 1 1 calc R U . . .
C21 C 0.7257(3) 0.0181(2) 0.19959(13) 0.0551(5) Uani 1 1 d . . . . .
H21 H 0.7373 -0.0552 0.2434 0.066 Uiso 1 1 calc R U . . .
C12 C 0.3610(3) 0.85824(19) 0.23858(14) 0.0573(5) Uani 1 1 d . . . . .
H12 H 0.3330 0.9511 0.2414 0.069 Uiso 1 1 calc R U . . .
C6 C 0.1522(3) 0.4131(2) 0.68126(12) 0.0580(5) Uani 1 1 d . . . . .
H6 H 0.1522 0.4406 0.7345 0.070 Uiso 1 1 calc R U . . .
C5 C 0.0821(3) 0.2942(2) 0.67526(12) 0.0559(5) Uani 1 1 d . . . . .
H5 H 0.0322 0.2428 0.7246 0.067 Uiso 1 1 calc R U . . .
C14 C 0.4763(3) 0.6796(2) 0.15751(12) 0.0559(5) Uani 1 1 d . . . . .
H14 H 0.5250 0.6533 0.1058 0.067 Uiso 1 1 calc R U . . .
C18 C 0.6940(3) 0.2338(2) 0.06834(12) 0.0595(5) Uani 1 1 d . . . . .
H18 H 0.6845 0.3063 0.0237 0.071 Uiso 1 1 calc R U . . .
C20 C 0.7821(3) 0.0020(2) 0.11565(14) 0.0660(6) Uani 1 1 d . . . . .
H20 H 0.8315 -0.0824 0.1034 0.079 Uiso 1 1 calc R U . . .
C13 C 0.4316(3) 0.8162(2) 0.16226(13) 0.0627(5) Uani 1 1 d . . . . .
H13 H 0.4491 0.8812 0.1134 0.075 Uiso 1 1 calc R U . . .
C19 C 0.7662(3) 0.1093(2) 0.05007(14) 0.0680(6) Uani 1 1 d . . . . .
H19 H 0.8042 0.0976 -0.0063 0.082 Uiso 1 1 calc R U . . .
O7 O 0.7076(6) 0.5782(5) -0.0175(3) 0.1087(15) Uani 0.669(3) 1 d D U P A 1
C25 C 0.7888(19) 0.8168(10) -0.0929(7) 0.103(4) Uani 0.669(3) 1 d D U P A 1
H25A H 0.7119 0.8067 -0.1312 0.155 Uiso 0.669(3) 1 calc R U P A 1
H25B H 0.8809 0.8630 -0.1246 0.155 Uiso 0.669(3) 1 calc R U P A 1
H25C H 0.7363 0.8700 -0.0499 0.155 Uiso 0.669(3) 1 calc R U P A 1
C26 C 0.9541(15) 0.5912(14) -0.1378(6) 0.101(4) Uani 0.669(3) 1 d D U P A 1
H26A H 1.0135 0.5052 -0.1205 0.151 Uiso 0.669(3) 1 calc R U P A 1
H26B H 1.0291 0.6552 -0.1698 0.151 Uiso 0.669(3) 1 calc R U P A 1
H26C H 0.8733 0.5768 -0.1728 0.151 Uiso 0.669(3) 1 calc R U P A 1
O7A O 0.7879(14) 0.5908(13) 0.0165(5) 0.139(5) Uani 0.331(3) 1 d D U P A 2
S1A S 0.7664(3) 0.6428(2) -0.0800(2) 0.0810(10) Uani 0.331(3) 1 d D U P A 2
C25A C 0.944(3) 0.598(3) -0.1359(14) 0.122(12) Uani 0.331(3) 1 d D U P A 2
H25D H 1.0330 0.6271 -0.1119 0.184 Uiso 0.331(3) 1 calc R U P A 2
H25E H 0.9454 0.6404 -0.1945 0.184 Uiso 0.331(3) 1 calc R U P A 2
H25F H 0.9552 0.4994 -0.1334 0.184 Uiso 0.331(3) 1 calc R U P A 2
C26A C 0.769(3) 0.8247(14) -0.0938(12) 0.068(5) Uani 0.331(3) 1 d D U P A 2
H26D H 0.6834 0.8611 -0.0544 0.102 Uiso 0.331(3) 1 calc R U P A 2
H26E H 0.7514 0.8623 -0.1515 0.102 Uiso 0.331(3) 1 calc R U P A 2
H26F H 0.8734 0.8491 -0.0829 0.102 Uiso 0.331(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.2688(11) . ?
Co1 O2 2.2846(12) . ?
Co1 O1 1.9922(12) . ?
Co1 O4 1.9759(12) . ?
Co1 N1 2.0883(13) . ?
Co1 N2 2.0681(13) . ?
S1 O7 1.487(5) . ?
S1 C25 1.698(11) . ?
S1 C26 1.782(9) . ?
O3 C3 1.361(2) . ?
O3 C2 1.4326(19) . ?
O2 C22 1.3572(19) . ?
O2 C23 1.4409(19) . ?
O1 C24 1.271(2) . ?
O4 C1 1.275(2) . ?
O5 C24 1.233(2) . ?
N1 C15 1.431(2) . ?
N1 C16 1.287(2) . ?
N2 C10 1.4232(19) . ?
N2 C9 1.291(2) . ?
O6 C1 1.228(2) . ?
C10 C15 1.403(2) . ?
C10 C11 1.392(2) . ?
C15 C14 1.398(2) . ?
C24 C23 1.514(2) . ?
C8 C3 1.411(2) . ?
C8 C9 1.451(2) . ?
C8 C7 1.400(2) . ?
C3 C4 1.386(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.511(2) . ?
C22 C17 1.406(2) . ?
C22 C21 1.386(3) . ?
C17 C16 1.448(3) . ?
C17 C18 1.404(2) . ?
C9 H9 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C11 H11 0.9300 . ?
C11 C12 1.379(3) . ?
C16 H16 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.386(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.383(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.382(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.375(3) . ?
C5 H5 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.375(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.374(3) . ?
C13 H13 0.9300 . ?
C19 H19 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O7A S1A 1.570(8) . ?
S1A C25A 1.665(18) . ?
S1A C26A 1.774(14) . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 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
O3 Co1 O2 130.71(4) . . ?
O1 Co1 O3 83.77(5) . . ?
O1 Co1 O2 73.11(4) . . ?
O1 Co1 N1 123.48(5) . . ?
O1 Co1 N2 95.54(5) . . ?
O4 Co1 O3 74.27(4) . . ?
O4 Co1 O2 84.57(5) . . ?
O4 Co1 O1 125.41(5) . . ?
O4 Co1 N1 99.33(5) . . ?
O4 Co1 N2 125.90(5) . . ?
N1 Co1 O3 146.63(5) . . ?
N1 Co1 O2 79.67(5) . . ?
N2 Co1 O3 77.46(5) . . ?
N2 Co1 O2 146.09(5) . . ?
N2 Co1 N1 80.72(5) . . ?
O7 S1 C25 107.2(6) . . ?
O7 S1 C26 104.3(5) . . ?
C25 S1 C26 99.0(5) . . ?
C3 O3 Co1 121.79(9) . . ?
C3 O3 C2 120.15(12) . . ?
C2 O3 Co1 110.60(9) . . ?
C22 O2 Co1 128.74(10) . . ?
C22 O2 C23 119.36(13) . . ?
C23 O2 Co1 110.91(9) . . ?
C24 O1 Co1 123.79(10) . . ?
C1 O4 Co1 123.47(11) . . ?
C15 N1 Co1 111.53(10) . . ?
C16 N1 Co1 128.62(12) . . ?
C16 N1 C15 119.08(14) . . ?
C10 N2 Co1 113.05(10) . . ?
C9 N2 Co1 125.16(11) . . ?
C9 N2 C10 120.28(13) . . ?
C15 C10 N2 116.56(14) . . ?
C11 C10 N2 123.56(15) . . ?
C11 C10 C15 119.71(14) . . ?
C10 C15 N1 116.90(13) . . ?
C14 C15 N1 124.35(15) . . ?
C14 C15 C10 118.74(16) . . ?
O1 C24 C23 117.79(14) . . ?
O5 C24 O1 124.97(16) . . ?
O5 C24 C23 117.23(15) . . ?
C3 C8 C9 125.16(15) . . ?
C7 C8 C3 117.91(15) . . ?
C7 C8 C9 116.80(15) . . ?
O3 C3 C8 116.23(13) . . ?
O3 C3 C4 123.14(15) . . ?
C4 C3 C8 120.61(16) . . ?
O3 C2 H2A 110.1 . . ?
O3 C2 H2B 110.1 . . ?
O3 C2 C1 107.79(13) . . ?
H2A C2 H2B 108.5 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
O2 C22 C17 116.69(15) . . ?
O2 C22 C21 122.85(16) . . ?
C21 C22 C17 120.45(16) . . ?
C22 C17 C16 126.21(15) . . ?
C18 C17 C22 117.48(17) . . ?
C18 C17 C16 116.13(16) . . ?
N2 C9 C8 125.46(15) . . ?
N2 C9 H9 117.3 . . ?
C8 C9 H9 117.3 . . ?
O4 C1 C2 117.54(14) . . ?
O6 C1 O4 124.86(17) . . ?
O6 C1 C2 117.55(16) . . ?
O2 C23 C24 106.78(13) . . ?
O2 C23 H23A 110.4 . . ?
O2 C23 H23B 110.4 . . ?
C24 C23 H23A 110.4 . . ?
C24 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.79(17) . . ?
C12 C11 H11 119.6 . . ?
N1 C16 C17 128.00(15) . . ?
N1 C16 H16 116.0 . . ?
C17 C16 H16 116.0 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.60(18) . . ?
C5 C4 H4 120.2 . . ?
C8 C7 H7 119.4 . . ?
C6 C7 C8 121.26(18) . . ?
C6 C7 H7 119.4 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 119.94(19) . . ?
C20 C21 H21 120.0 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.38(18) . . ?
C13 C12 H12 120.3 . . ?
C7 C6 H6 120.2 . . ?
C5 C6 C7 119.59(18) . . ?
C5 C6 H6 120.2 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.00(17) . . ?
C6 C5 H5 119.5 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.37(18) . . ?
C13 C14 H14 119.8 . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.83(19) . . ?
C19 C18 H18 119.1 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.8(2) . . ?
C19 C20 H20 119.6 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.97(17) . . ?
C14 C13 H13 119.5 . . ?
C18 C19 C20 119.49(18) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
S1 C25 H25A 109.5 . . ?
S1 C25 H25B 109.5 . . ?
S1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S1 C26 H26A 109.5 . . ?
S1 C26 H26B 109.5 . . ?
S1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O7A S1A C25A 105.6(9) . . ?
O7A S1A C26A 106.0(8) . . ?
C25A S1A C26A 102.2(12) . . ?
S1A C25A H25D 109.5 . . ?
S1A C25A H25E 109.5 . . ?
S1A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
S1A C26A H26D 109.5 . . ?
S1A C26A H26E 109.5 . . ?
S1A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O3 C3 C8 39.52(18) . . . . ?
Co1 O3 C3 C4 -142.32(14) . . . . ?
Co1 O3 C2 C1 -25.36(16) . . . . ?
Co1 O2 C22 C17 27.7(2) . . . . ?
Co1 O2 C22 C21 -153.51(15) . . . . ?
Co1 O2 C23 C24 -27.04(15) . . . . ?
Co1 O1 C24 O5 -174.11(13) . . . . ?
Co1 O1 C24 C23 6.9(2) . . . . ?
Co1 O4 C1 O6 -173.52(16) . . . . ?
Co1 O4 C1 C2 3.8(2) . . . . ?
Co1 N1 C15 C10 12.14(18) . . . . ?
Co1 N1 C15 C14 -168.88(16) . . . . ?
Co1 N1 C16 C17 -14.0(3) . . . . ?
Co1 N2 C10 C15 -1.18(18) . . . . ?
Co1 N2 C10 C11 173.99(14) . . . . ?
Co1 N2 C9 C8 -24.6(2) . . . . ?
O3 C3 C4 C5 -179.80(16) . . . . ?
O3 C2 C1 O4 16.4(2) . . . . ?
O3 C2 C1 O6 -166.14(17) . . . . ?
O2 C22 C17 C16 3.6(3) . . . . ?
O2 C22 C17 C18 178.61(17) . . . . ?
O2 C22 C21 C20 -178.86(19) . . . . ?
O1 C24 C23 O2 15.8(2) . . . . ?
O5 C24 C23 O2 -163.34(15) . . . . ?
N1 C15 C14 C13 -178.36(19) . . . . ?
N2 C10 C15 N1 -7.5(2) . . . . ?
N2 C10 C15 C14 173.50(16) . . . . ?
N2 C10 C11 C12 -173.36(18) . . . . ?
C10 N2 C9 C8 170.37(15) . . . . ?
C10 C15 C14 C13 0.6(3) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C15 N1 C16 C17 177.01(17) . . . . ?
C15 C10 C11 C12 1.7(3) . . . . ?
C15 C14 C13 C12 0.9(4) . . . . ?
C8 C3 C4 C5 -1.7(3) . . . . ?
C8 C7 C6 C5 -1.8(3) . . . . ?
C3 O3 C2 C1 -175.71(14) . . . . ?
C3 C8 C9 N2 -15.1(3) . . . . ?
C3 C8 C7 C6 0.2(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C2 O3 C3 C8 -173.48(15) . . . . ?
C2 O3 C3 C4 4.7(2) . . . . ?
C22 O2 C23 C24 163.38(14) . . . . ?
C22 C17 C16 N1 -12.4(3) . . . . ?
C22 C17 C18 C19 0.6(3) . . . . ?
C22 C21 C20 C19 0.1(4) . . . . ?
C17 C22 C21 C20 -0.2(3) . . . . ?
C17 C18 C19 C20 -0.6(4) . . . . ?
C9 N2 C10 C15 165.52(15) . . . . ?
C9 N2 C10 C11 -19.3(2) . . . . ?
C9 C8 C3 O3 4.2(2) . . . . ?
C9 C8 C3 C4 -174.03(16) . . . . ?
C9 C8 C7 C6 176.16(18) . . . . ?
C23 O2 C22 C17 -164.76(15) . . . . ?
C23 O2 C22 C21 14.0(3) . . . . ?
C11 C10 C15 N1 177.18(15) . . . . ?
C11 C10 C15 C14 -1.9(3) . . . . ?
C11 C12 C13 C14 -1.1(4) . . . . ?
C16 N1 C15 C10 -177.06(16) . . . . ?
C16 N1 C15 C14 1.9(3) . . . . ?
C16 C17 C18 C19 176.0(2) . . . . ?
C7 C8 C3 O3 179.79(15) . . . . ?
C7 C8 C3 C4 1.6(2) . . . . ?
C7 C8 C9 N2 169.25(17) . . . . ?
C7 C6 C5 C4 1.7(3) . . . . ?
C21 C22 C17 C16 -175.13(19) . . . . ?
C21 C22 C17 C18 -0.2(3) . . . . ?
C21 C20 C19 C18 0.2(4) . . . . ?
C18 C17 C16 N1 172.6(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_6
_database_code_depnum_ccdc_archive 'CCDC 2288034'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Faculty of Science, Palacky University in Olomouc
Czech Republic
;
_audit_update_record             
;
2023-08-10 deposited with the CCDC.	2023-10-26 downloaded from the CCDC.
;
_audit_creation_date             2023-08-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H26 Co N2 O6'
_chemical_formula_sum            'C32 H26 Co N2 O6'
_chemical_formula_weight         593.48
_chemical_absolute_configuration ?
_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'
H H 0.0000 0.0000 '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'
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      orthorhombic
_space_group_IT_number           45
_space_group_name_H-M_alt        'I b a 2'
_space_group_name_Hall           'I 2 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1, z+1/2'
'-x+1, y+1, z+1/2'

_cell_length_a                   15.8026(5)
_cell_length_b                   31.8280(7)
_cell_length_c                   26.8107(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13484.8(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2866
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.133
_cell_measurement_theta_min      2.7402
_shelx_estimated_absorpt_T_max   0.450
_shelx_estimated_absorpt_T_min   0.338
_exptl_absorpt_coefficient_mu    4.327
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4912
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            34085
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.437
_diffrn_reflns_theta_min         2.777
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_full    0.793
_reflns_Friedel_fraction_max     0.783
_reflns_number_gt                7718
_reflns_number_total             11039
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 2560 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         11039
_refine_ls_number_restraints     397
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.049
_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)+(0.1004P)²+5.2446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1764
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C13-C11 \\sim C13A-C11A
 with sigma of 0.04
 C12-C11 \\sim C12A-C11A
 with sigma of 0.02
 C15-C13 \\sim C15A-C13A
 with sigma of 0.04
 C15-C14 \\sim C15A-C14A
 with sigma of 0.02
 C14-C16 \\sim C14A-C16A
 with sigma of 0.04
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C12-C16 \\sim C12A-C16A
 with sigma of 0.04
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C15-C11 \\sim C15A-C11A
 with sigma of 0.04
 C10-C11 \\sim C10-C11A
 with sigma of 0.02
 C10-C16 \\sim C10-C16A
 with sigma of 0.04
 C11-C16 \\sim C11A-C16A
 with sigma of 0.02
 C12-C10 \\sim C12A-C10
 with sigma of 0.04
 C49-C50 \\sim C49-C50A
 with sigma of 0.04
 C53-C51 \\sim C53A-C51A
 with sigma of 0.04
 C54-C52 \\sim C54A-C52A
 with sigma of 0.04
 C54-C50 \\sim C54A-C50A
 with sigma of 0.04
 C51-C50 \\sim C51A-C50A
 with sigma of 0.02
 C53-C55 \\sim C53A-C55A
 with sigma of 0.04
 C54-C49 \\sim C54A-C49
 with sigma of 0.04
 C49-C55 \\sim C49-C55A
 with sigma of 0.02
 C51-C55 \\sim C51A-C55A
 with sigma of 0.04
 C55-C50 \\sim C55A-C50A
 with sigma of 0.02
 C53-C54 \\sim C53A-C54A
 with sigma of 0.02
 C52-C50 \\sim C52A-C50A
 with sigma of 0.04
 C53-C52 \\sim C53A-C52A
 with sigma of 0.02
 C54-C55 \\sim C54A-C55A
 with sigma of 0.02
 C51-C52 \\sim C51A-C52A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C11A \\sim C11 \\sim C16 \\sim C16A \\sim C15 \\sim C15A \\sim C14 \\sim C14A
\\sim C13 \\sim C13A \\sim C12 \\sim C12A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C55A \\sim C55 \\sim C50A \\sim C50 \\sim C51A \\sim C51 \\sim C52A \\sim C52
\\sim C53A \\sim C53 \\sim C54A \\sim C54: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Others
 Sof(H10A)=Sof(C11A)=Sof(C16A)=Sof(H16A)=Sof(C15A)=Sof(H15A)=Sof(C14A)=
 Sof(H14A)=Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(H12A)=1-FVAR(1)
 Sof(C12)=Sof(H12)=Sof(C15)=Sof(H15)=Sof(C13)=Sof(H13)=Sof(H10)=Sof(C11)=
 Sof(C14)=Sof(H14)=Sof(C16)=Sof(H16)=FVAR(1)
 Sof(H49A)=Sof(C55A)=Sof(C54A)=Sof(H54A)=Sof(C53A)=Sof(H53A)=Sof(C52A)=
 Sof(H52A)=Sof(C51A)=Sof(H51A)=Sof(C50A)=Sof(H50A)=1-FVAR(2)
 Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=Sof(C51)=Sof(H51)=Sof(H49)=Sof(C55)=
 Sof(C52)=Sof(H52)=Sof(C50)=Sof(H50)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C56(H56), C49(H49), C49(H49A), C10(H10), C10(H10A), C23(H23)
5.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C41(H41A,H41B), C2(H2A,H2B), C64(H64A,H64B)
5.c Aromatic/amide H refined with riding coordinates:
 C61(H61), C62(H62), C53(H53), C54(H54), C44(H44), C46(H46), C36(H36),
 C48(H48), C51(H51), C37(H37), C35(H35), C39(H39), C52(H52), C58(H58), C60(H60),
  C34(H34), C43(H43), C45(H45), C59(H59), C50(H50), C12(H12), C20(H20),
 C18(H18), C27(H27), C15(H15), C29(H29), C13(H13), C19(H19), C9(H9), C22(H22),
 C4(H4), C24(H24), C26(H26), C14(H14), C28(H28), C21(H21), C5(H5), C16(H16),
 C7(H7), C6(H6), C16A(H16A), C15A(H15A), C14A(H14A), C13A(H13A), C12A(H12A),
 C54A(H54A), C53A(H53A), C52A(H52A), C51A(H51A), C50A(H50A)
;
_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
Co2 Co 0.57861(7) 0.61308(3) 0.50831(5) 0.0713(3) Uani 1 1 d . . . . .
O3A O 0.4865(3) 0.67147(14) 0.5179(2) 0.0837(14) Uani 1 1 d . . . . .
O6A O 0.3933(5) 0.6357(2) 0.4072(3) 0.126(2) Uani 1 1 d . . . . .
O1A O 0.6509(3) 0.66036(14) 0.4841(2) 0.0808(13) Uani 1 1 d . . . . .
O2A O 0.6516(4) 0.59091(13) 0.4344(2) 0.0847(14) Uani 1 1 d . . . . .
O4A O 0.4832(4) 0.60604(15) 0.4613(2) 0.0941(16) Uani 1 1 d . . . . .
O5A O 0.6792(4) 0.69941(15) 0.4171(2) 0.0938(16) Uani 1 1 d . . . . .
N2A N 0.5631(4) 0.61861(17) 0.5845(3) 0.0760(15) Uani 1 1 d . . . . .
N1A N 0.6251(4) 0.55496(18) 0.5270(2) 0.0775(16) Uani 1 1 d . . . . .
C61 C 0.4668(9) 0.5593(5) 0.7338(5) 0.147(5) Uani 1 1 d . . . . .
H61 H 0.4144 0.5515 0.7466 0.176 Uiso 1 1 calc R U . . .
C62 C 0.4800(7) 0.5596(3) 0.6825(4) 0.115(3) Uani 1 1 d . . . . .
H62 H 0.4366 0.5510 0.6614 0.138 Uiso 1 1 calc R U . . .
C31 C 0.4398(5) 0.6369(3) 0.4456(4) 0.092(2) Uani 1 1 d . . . . .
C33 C 0.5073(5) 0.7044(2) 0.5479(3) 0.0750(18) Uani 1 1 d . . . . .
C47 C 0.6344(5) 0.5184(2) 0.4472(3) 0.082(2) Uani 1 1 d . . . . .
C53 C 0.834(2) 0.5343(11) 0.6517(15) 0.132(9) Uani 0.61(6) 1 d D U P A 1
H53 H 0.8543 0.5166 0.6766 0.158 Uiso 0.61(6) 1 calc R U P A 1
C38 C 0.5426(5) 0.6940(2) 0.5943(3) 0.080(2) Uani 1 1 d . . . . .
C54 C 0.7588(17) 0.5256(11) 0.6289(14) 0.113(7) Uani 0.61(6) 1 d D U P A 1
H54 H 0.7325 0.4997 0.6329 0.135 Uiso 0.61(6) 1 calc R U P A 1
C42 C 0.6420(5) 0.5528(2) 0.4138(3) 0.079(2) Uani 1 1 d . . . . .
C57 C 0.5567(5) 0.5725(2) 0.6619(3) 0.083(2) Uani 1 1 d . . . . .
C44 C 0.6359(10) 0.5045(3) 0.3452(4) 0.139(5) Uani 1 1 d . . . . .
H44 H 0.6346 0.5000 0.3110 0.167 Uiso 1 1 calc R U . . .
C46 C 0.6308(6) 0.4779(2) 0.4261(4) 0.098(3) Uani 1 1 d . . . . .
H46 H 0.6280 0.4548 0.4473 0.118 Uiso 1 1 calc R U . . .
C36 C 0.5502(7) 0.7689(3) 0.6141(4) 0.108(3) Uani 1 1 d . . . . .
H36 H 0.5641 0.7905 0.6360 0.129 Uiso 1 1 calc R U . . .
C48 C 0.6366(5) 0.52169(19) 0.5001(3) 0.081(2) Uani 1 1 d . . . . .
H48 H 0.6476 0.4970 0.5174 0.097 Uiso 1 1 calc R U . . .
C51 C 0.8513(14) 0.5999(10) 0.6024(12) 0.098(7) Uani 0.61(6) 1 d D U P A 1
H51 H 0.8842 0.6227 0.5925 0.117 Uiso 0.61(6) 1 calc R U P A 1
C40 C 0.6640(4) 0.6653(2) 0.4370(3) 0.0754(18) Uani 1 1 d . . . . .
C37 C 0.5636(6) 0.7263(2) 0.6271(3) 0.091(2) Uani 1 1 d . . . . .
H37 H 0.5867 0.7198 0.6580 0.109 Uiso 1 1 calc R U . . .
C56 C 0.5639(5) 0.5753(2) 0.6065(3) 0.0744(18) Uani 1 1 d . . . . .
H56 H 0.5116 0.5625 0.5942 0.089 Uiso 1 1 calc R U . . .
C35 C 0.5164(7) 0.7772(2) 0.5685(4) 0.106(3) Uani 1 1 d . . . . .
H35 H 0.5080 0.8051 0.5593 0.127 Uiso 1 1 calc R U . . .
C49 C 0.6354(5) 0.5492(2) 0.5814(3) 0.082(2) Uani 1 1 d D . . . .
H49 H 0.6227 0.5197 0.5883 0.098 Uiso 0.61(6) 1 calc R U P A 1
H49A H 0.6283 0.5195 0.5898 0.098 Uiso 0.39(6) 1 calc R U P A 2
C39 C 0.5544(5) 0.6509(2) 0.6132(3) 0.0783(19) Uani 1 1 d . . . . .
H39 H 0.5555 0.6468 0.6475 0.094 Uiso 1 1 calc R U . . .
C55 C 0.7230(17) 0.5568(14) 0.600(2) 0.090(7) Uani 0.61(6) 1 d D U P A 1
C32 C 0.4483(5) 0.6785(2) 0.4713(3) 0.0803(19) Uani 1 1 d . . . . .
H32A H 0.4829 0.6973 0.4514 0.096 Uiso 1 1 calc R U . . .
H32B H 0.3931 0.6912 0.4757 0.096 Uiso 1 1 calc R U . . .
C52 C 0.8802(15) 0.5694(12) 0.6379(14) 0.108(9) Uani 0.61(6) 1 d D U P A 1
H52 H 0.9329 0.5734 0.6525 0.129 Uiso 0.61(6) 1 calc R U P A 1
C58 C 0.6202(6) 0.5849(3) 0.6952(4) 0.097(2) Uani 1 1 d . . . . .
H58 H 0.6714 0.5954 0.6835 0.116 Uiso 1 1 calc R U . . .
C41 C 0.6603(6) 0.6275(2) 0.4036(3) 0.084(2) Uani 1 1 d . . . . .
H41A H 0.6125 0.6297 0.3811 0.101 Uiso 1 1 calc R U . . .
H41B H 0.7116 0.6256 0.3839 0.101 Uiso 1 1 calc R U . . .
C60 C 0.5295(10) 0.5700(5) 0.7645(5) 0.137(4) Uani 1 1 d . . . . .
H60 H 0.5205 0.5696 0.7988 0.164 Uiso 1 1 calc R U . . .
C34 C 0.4946(5) 0.7467(2) 0.5361(3) 0.088(2) Uani 1 1 d . . . . .
H34 H 0.4708 0.7538 0.5055 0.106 Uiso 1 1 calc R U . . .
C43 C 0.6423(8) 0.5451(3) 0.3636(4) 0.113(3) Uani 1 1 d . . . . .
H43 H 0.6470 0.5675 0.3414 0.136 Uiso 1 1 calc R U . . .
C45 C 0.6313(8) 0.4711(3) 0.3772(4) 0.124(4) Uani 1 1 d . . . . .
H45 H 0.6285 0.4439 0.3647 0.149 Uiso 1 1 calc R U . . .
C59 C 0.6054(8) 0.5814(4) 0.7465(4) 0.117(3) Uani 1 1 d . . . . .
H59 H 0.6493 0.5870 0.7687 0.141 Uiso 1 1 calc R U . . .
C50 C 0.7688(15) 0.5928(8) 0.5834(14) 0.092(6) Uani 0.61(6) 1 d D U P A 1
H50 H 0.7448 0.6115 0.5607 0.111 Uiso 0.61(6) 1 calc R U P A 1
Co1 Co 0.19493(7) 0.62433(3) 0.50301(5) 0.0736(3) Uani 1 1 d . . . . .
O5 O 0.3657(4) 0.55664(15) 0.5790(2) 0.0981(17) Uani 1 1 d . . . . .
O3 O 0.1143(3) 0.56154(16) 0.5124(3) 0.0946(15) Uani 1 1 d . . . . .
O2 O 0.2876(3) 0.65852(13) 0.55744(18) 0.0739(12) Uani 1 1 d . . . . .
O4 O 0.1190(3) 0.63077(17) 0.5608(3) 0.0936(16) Uani 1 1 d . . . . .
O1 O 0.2836(3) 0.58395(15) 0.5193(2) 0.0839(14) Uani 1 1 d . . . . .
O6 O 0.0847(7) 0.6017(3) 0.6329(3) 0.152(3) Uani 1 1 d . . . . .
N2 N 0.1664(4) 0.60812(19) 0.4287(3) 0.0831(17) Uani 1 1 d . . . . .
N1 N 0.1936(3) 0.68481(18) 0.4750(2) 0.0713(14) Uani 1 1 d . . . . .
C12 C 0.202(3) 0.6467(14) 0.3052(11) 0.121(10) Uani 0.34(3) 1 d D U P B 1
H12 H 0.2575 0.6552 0.3098 0.145 Uiso 0.34(3) 1 calc R U P B 1
C20 C -0.1115(6) 0.7022(4) 0.4182(6) 0.128(4) Uani 1 1 d . . . . .
H20 H -0.1698 0.7057 0.4164 0.154 Uiso 1 1 calc R U . . .
C2 C 0.1020(7) 0.5567(3) 0.5647(4) 0.110(3) Uani 1 1 d . . . . .
H2A H 0.1471 0.5398 0.5787 0.132 Uiso 1 1 calc R U . . .
H2B H 0.0486 0.5426 0.5710 0.132 Uiso 1 1 calc R U . . .
C18 C 0.0292(6) 0.7231(3) 0.3935(4) 0.099(3) Uani 1 1 d . . . . .
H18 H 0.0648 0.7406 0.3753 0.118 Uiso 1 1 calc R U . . .
C27 C 0.2766(6) 0.7820(2) 0.6048(4) 0.099(3) Uani 1 1 d . . . . .
H27 H 0.2742 0.8099 0.6150 0.118 Uiso 1 1 calc R U . . .
C15 C 0.031(3) 0.6228(17) 0.2885(14) 0.145(13) Uani 0.34(3) 1 d D U P B 1
H15 H -0.0248 0.6145 0.2827 0.175 Uiso 0.34(3) 1 calc R U P B 1
C30 C 0.2829(4) 0.6986(2) 0.5754(3) 0.0720(17) Uani 1 1 d . . . . .
C29 C 0.3138(5) 0.7104(2) 0.6214(3) 0.081(2) Uani 1 1 d . . . . .
H29 H 0.3371 0.6904 0.6427 0.097 Uiso 1 1 calc R U . . .
C13 C 0.168(4) 0.642(2) 0.2572(13) 0.145(11) Uani 0.34(3) 1 d D U P B 1
H13 H 0.2013 0.6466 0.2291 0.173 Uiso 0.34(3) 1 calc R U P B 1
C19 C -0.0593(7) 0.7278(3) 0.3917(5) 0.123(4) Uani 1 1 d . . . . .
H19 H -0.0826 0.7488 0.3720 0.147 Uiso 1 1 calc R U . . .
C9 C 0.1546(6) 0.5735(3) 0.4083(4) 0.095(2) Uani 1 1 d . . . . .
H9 H 0.1554 0.5732 0.3736 0.114 Uiso 1 1 calc R U . . .
C22 C 0.0079(5) 0.6652(2) 0.4502(3) 0.087(2) Uani 1 1 d . . . . .
H22 H 0.0293 0.6436 0.4699 0.104 Uiso 1 1 calc R U . . .
C25 C 0.2473(4) 0.7285(2) 0.5433(3) 0.0716(17) Uani 1 1 d . . . . .
C4 C 0.1131(6) 0.4868(3) 0.5036(6) 0.119(3) Uani 1 1 d . . . . .
H4 H 0.1040 0.4829 0.5375 0.143 Uiso 1 1 calc R U . . .
C10 C 0.1888(6) 0.6456(2) 0.3972(3) 0.084(2) Uani 1 1 d D . . . .
H10 H 0.2505 0.6470 0.3941 0.101 Uiso 0.34(3) 1 calc R U P B 1
H10A H 0.2506 0.6472 0.3992 0.101 Uiso 0.66(3) 1 calc R U P B 2
C24 C 0.2104(4) 0.7207(2) 0.4941(3) 0.0696(17) Uani 1 1 d . . . . .
H24 H 0.1978 0.7442 0.4748 0.084 Uiso 1 1 calc R U . . .
C64 C 0.3258(5) 0.6270(2) 0.5875(3) 0.0746(18) Uani 1 1 d . . . . .
H64A H 0.2947 0.6241 0.6185 0.090 Uiso 1 1 calc R U . . .
H64B H 0.3835 0.6350 0.5954 0.090 Uiso 1 1 calc R U . . .
C11 C 0.151(2) 0.6381(17) 0.3449(9) 0.098(11) Uani 0.34(3) 1 d D U P B 1
C23 C 0.1578(5) 0.6856(2) 0.4236(3) 0.0763(18) Uani 1 1 d . . . . .
H23 H 0.1820 0.7098 0.4061 0.092 Uiso 1 1 calc R U . . .
C63 C 0.3256(5) 0.5858(2) 0.5598(3) 0.0777(19) Uani 1 1 d . . . . .
C26 C 0.2468(5) 0.7703(2) 0.5591(3) 0.084(2) Uani 1 1 d . . . . .
H26 H 0.2255 0.7908 0.5378 0.100 Uiso 1 1 calc R U . . .
C14 C 0.081(3) 0.631(2) 0.2526(15) 0.155(12) Uani 0.34(3) 1 d D U P B 1
H14 H 0.0584 0.6302 0.2205 0.186 Uiso 0.34(3) 1 calc R U P B 1
C28 C 0.3101(6) 0.7518(3) 0.6354(4) 0.094(2) Uani 1 1 d . . . . .
H28 H 0.3309 0.7595 0.6665 0.113 Uiso 1 1 calc R U . . .
C21 C -0.0786(6) 0.6716(3) 0.4470(5) 0.110(3) Uani 1 1 d . . . . .
H21 H -0.1149 0.6543 0.4651 0.132 Uiso 1 1 calc R U . . .
C17 C 0.0618(5) 0.6907(2) 0.4241(3) 0.0777(19) Uani 1 1 d . . . . .
C5 C 0.1179(10) 0.4523(4) 0.4709(8) 0.154(5) Uani 1 1 d . . . . .
H5 H 0.1130 0.4253 0.4839 0.185 Uiso 1 1 calc R U . . .
C3 C 0.1224(5) 0.5265(3) 0.4838(5) 0.099(3) Uani 1 1 d . . . . .
C16 C 0.063(2) 0.6264(17) 0.3371(13) 0.122(11) Uani 0.34(3) 1 d D U P B 1
H16 H 0.0277 0.6212 0.3643 0.146 Uiso 0.34(3) 1 calc R U P B 1
C8 C 0.1395(6) 0.5323(3) 0.4337(4) 0.099(3) Uani 1 1 d . . . . .
C7 C 0.1446(8) 0.4967(3) 0.4031(5) 0.132(4) Uani 1 1 d . . . . .
H7 H 0.1584 0.4994 0.3695 0.159 Uiso 1 1 calc R U . . .
C1 C 0.1016(5) 0.6002(3) 0.5892(5) 0.098(3) Uani 1 1 d . . . . .
C6 C 0.1289(10) 0.4569(4) 0.4235(8) 0.157(6) Uani 1 1 d . . . . .
H6 H 0.1264 0.4336 0.4027 0.189 Uiso 1 1 calc R U . . .
C11A C 0.1697(15) 0.6484(10) 0.3415(6) 0.096(6) Uani 0.66(3) 1 d D U P B 2
C16A C 0.0856(16) 0.6390(7) 0.3235(7) 0.111(6) Uani 0.66(3) 1 d D U P B 2
H16A H 0.0437 0.6305 0.3456 0.133 Uiso 0.66(3) 1 calc R U P B 2
C15A C 0.068(2) 0.6428(8) 0.2731(8) 0.135(7) Uani 0.66(3) 1 d D U P B 2
H15A H 0.0132 0.6379 0.2613 0.162 Uiso 0.66(3) 1 calc R U P B 2
C14A C 0.128(2) 0.6530(7) 0.2432(8) 0.131(8) Uani 0.66(3) 1 d D U P B 2
H14A H 0.1150 0.6549 0.2094 0.157 Uiso 0.66(3) 1 calc R U P B 2
C13A C 0.212(2) 0.6617(8) 0.2586(7) 0.137(8) Uani 0.66(3) 1 d D U P B 2
H13A H 0.2535 0.6684 0.2352 0.164 Uiso 0.66(3) 1 calc R U P B 2
C12A C 0.2324(17) 0.6598(9) 0.3094(7) 0.126(7) Uani 0.66(3) 1 d D U P B 2
H12A H 0.2865 0.6661 0.3207 0.152 Uiso 0.66(3) 1 calc R U P B 2
C55A C 0.723(3) 0.5633(18) 0.596(3) 0.089(10) Uani 0.39(6) 1 d D U P A 2
C54A C 0.770(3) 0.5395(17) 0.629(2) 0.109(10) Uani 0.39(6) 1 d D U P A 2
H54A H 0.7441 0.5172 0.6457 0.131 Uiso 0.39(6) 1 calc R U P A 2
C53A C 0.854(3) 0.548(2) 0.639(2) 0.125(11) Uani 0.39(6) 1 d D U P A 2
H53A H 0.8868 0.5291 0.6566 0.149 Uiso 0.39(6) 1 calc R U P A 2
C52A C 0.887(2) 0.5855(19) 0.622(2) 0.111(12) Uani 0.39(6) 1 d D U P A 2
H52A H 0.9418 0.5929 0.6315 0.134 Uiso 0.39(6) 1 calc R U P A 2
C51A C 0.842(2) 0.6137(17) 0.589(2) 0.123(12) Uani 0.39(6) 1 d D U P A 2
H51A H 0.8662 0.6381 0.5764 0.148 Uiso 0.39(6) 1 calc R U P A 2
C50A C 0.757(3) 0.6017(16) 0.577(3) 0.107(10) Uani 0.39(6) 1 d D U P A 2
H50A H 0.7245 0.6188 0.5562 0.129 Uiso 0.39(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co2 O3A 2.374(5) . ?
Co2 O1A 1.998(5) . ?
Co2 O2A 2.398(6) . ?
Co2 O4A 1.978(6) . ?
Co2 N2A 2.065(7) . ?
Co2 N1A 2.052(6) . ?
O3A C33 1.363(9) . ?
O3A C32 1.406(10) . ?
O6A C31 1.266(11) . ?
O1A C40 1.289(10) . ?
O2A C42 1.340(8) . ?
O2A C41 1.435(9) . ?
O4A C31 1.270(10) . ?
O5A C40 1.233(9) . ?
N2A C56 1.499(8) . ?
N2A C39 1.292(10) . ?
N1A C48 1.293(9) . ?
N1A C49 1.480(11) . ?
C61 H61 0.9300 . ?
C61 C62 1.391(16) . ?
C61 C60 1.333(17) . ?
C62 H62 0.9300 . ?
C62 C57 1.393(13) . ?
C31 C32 1.497(12) . ?
C33 C38 1.403(11) . ?
C33 C34 1.396(10) . ?
C47 C42 1.421(11) . ?
C47 C46 1.411(11) . ?
C47 C48 1.421(12) . ?
C53 H53 0.9300 . ?
C53 C54 1.36(2) . ?
C53 C52 1.39(3) . ?
C38 C37 1.392(12) . ?
C38 C39 1.474(10) . ?
C54 H54 0.9300 . ?
C54 C55 1.39(2) . ?
C42 C43 1.369(13) . ?
C57 C56 1.493(12) . ?
C57 C58 1.401(12) . ?
C44 H44 0.9300 . ?
C44 C43 1.387(13) . ?
C44 C45 1.368(14) . ?
C46 H46 0.9300 . ?
C46 C45 1.329(14) . ?
C36 H36 0.9300 . ?
C36 C37 1.414(13) . ?
C36 C35 1.361(15) . ?
C48 H48 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.44(3) . ?
C51 C50 1.42(2) . ?
C40 C41 1.500(11) . ?
C37 H37 0.9300 . ?
C56 H56 0.9800 . ?
C56 C49 1.555(11) . ?
C35 H35 0.9300 . ?
C35 C34 1.349(13) . ?
C49 H49 0.9800 . ?
C49 H49A 0.9800 . ?
C49 C55 1.488(17) . ?
C49 C55A 1.51(2) . ?
C39 H39 0.9300 . ?
C55 C50 1.42(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C52 H52 0.9300 . ?
C58 H58 0.9300 . ?
C58 C59 1.399(15) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C60 H60 0.9300 . ?
C60 C59 1.344(17) . ?
C34 H34 0.9300 . ?
C43 H43 0.9300 . ?
C45 H45 0.9300 . ?
C59 H59 0.9300 . ?
C50 H50 0.9300 . ?
Co1 O3 2.383(5) . ?
Co1 O2 2.337(5) . ?
Co1 O4 1.971(6) . ?
Co1 O1 1.951(5) . ?
Co1 N2 2.106(7) . ?
Co1 N1 2.067(6) . ?
O5 C63 1.236(9) . ?
O3 C2 1.423(12) . ?
O3 C3 1.360(11) . ?
O2 C30 1.367(8) . ?
O2 C64 1.421(8) . ?
O4 C1 1.265(12) . ?
O1 C63 1.273(9) . ?
O6 C1 1.202(13) . ?
N2 C9 1.245(10) . ?
N2 C10 1.504(11) . ?
N1 C24 1.280(9) . ?
N1 C23 1.489(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.40(3) . ?
C12 C11 1.37(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.359(17) . ?
C20 C21 1.347(16) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.532(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.407(14) . ?
C18 C17 1.415(12) . ?
C27 H27 0.9300 . ?
C27 C26 1.364(13) . ?
C27 C28 1.372(13) . ?
C15 H15 0.9300 . ?
C15 C14 1.27(5) . ?
C15 C16 1.40(3) . ?
C30 C29 1.378(11) . ?
C30 C25 1.400(10) . ?
C29 H29 0.9300 . ?
C29 C28 1.370(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.43(4) . ?
C19 H19 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.497(14) . ?
C22 H22 0.9300 . ?
C22 C21 1.385(12) . ?
C22 C17 1.369(11) . ?
C25 C24 1.462(11) . ?
C25 C26 1.398(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.406(19) . ?
C4 C3 1.380(14) . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 C11 1.54(2) . ?
C10 C23 1.537(10) . ?
C10 C11A 1.525(17) . ?
C24 H24 0.9300 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C63 1.508(10) . ?
C11 C16 1.45(3) . ?
C23 H23 0.9800 . ?
C23 C17 1.527(10) . ?
C26 H26 0.9300 . ?
C14 H14 0.9300 . ?
C28 H28 0.9300 . ?
C21 H21 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.29(2) . ?
C3 C8 1.381(15) . ?
C16 H16 0.9300 . ?
C8 C7 1.403(14) . ?
C7 H7 0.9300 . ?
C7 C6 1.40(2) . ?
C6 H6 0.9300 . ?
C11A C16A 1.44(2) . ?
C11A C12A 1.36(2) . ?
C16A H16A 0.9300 . ?
C16A C15A 1.38(2) . ?
C15A H15A 0.9300 . ?
C15A C14A 1.28(4) . ?
C14A H14A 0.9300 . ?
C14A C13A 1.43(4) . ?
C13A H13A 0.9300 . ?
C13A C12A 1.40(2) . ?
C12A H12A 0.9300 . ?
C55A C54A 1.39(2) . ?
C55A C50A 1.43(2) . ?
C54A H54A 0.9300 . ?
C54A C53A 1.37(3) . ?
C53A H53A 0.9300 . ?
C53A C52A 1.39(4) . ?
C52A H52A 0.9300 . ?
C52A C51A 1.45(3) . ?
C51A H51A 0.9300 . ?
C51A C50A 1.43(3) . ?
C50A H50A 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
O3A Co2 O2A 127.92(18) . . ?
O1A Co2 O3A 78.23(19) . . ?
O1A Co2 O2A 71.20(19) . . ?
O1A Co2 N2A 109.0(2) . . ?
O1A Co2 N1A 123.6(2) . . ?
O4A Co2 O3A 72.0(2) . . ?
O4A Co2 O1A 108.3(2) . . ?
O4A Co2 O2A 78.9(2) . . ?
O4A Co2 N2A 123.4(3) . . ?
O4A Co2 N1A 109.0(2) . . ?
N2A Co2 O3A 75.7(2) . . ?
N2A Co2 O2A 154.0(2) . . ?
N1A Co2 O3A 154.0(2) . . ?
N1A Co2 O2A 76.3(2) . . ?
N1A Co2 N2A 83.0(2) . . ?
C33 O3A Co2 121.3(4) . . ?
C33 O3A C32 120.5(5) . . ?
C32 O3A Co2 106.9(4) . . ?
C40 O1A Co2 120.1(4) . . ?
C42 O2A Co2 123.5(5) . . ?
C42 O2A C41 120.4(6) . . ?
C41 O2A Co2 106.4(4) . . ?
C31 O4A Co2 122.4(6) . . ?
C56 N2A Co2 108.1(5) . . ?
C39 N2A Co2 132.1(5) . . ?
C39 N2A C56 119.8(7) . . ?
C48 N1A Co2 130.7(5) . . ?
C48 N1A C49 115.7(6) . . ?
C49 N1A Co2 113.0(5) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.8(12) . . ?
C61 C62 H62 119.2 . . ?
C61 C62 C57 121.6(10) . . ?
C57 C62 H62 119.2 . . ?
O6A C31 O4A 124.0(9) . . ?
O6A C31 C32 117.0(7) . . ?
O4A C31 C32 118.9(8) . . ?
O3A C33 C38 115.9(6) . . ?
O3A C33 C34 124.9(7) . . ?
C34 C33 C38 119.1(7) . . ?
C46 C47 C42 117.1(8) . . ?
C46 C47 C48 118.0(7) . . ?
C48 C47 C42 124.7(7) . . ?
C54 C53 H53 120.0 . . ?
C54 C53 C52 120(2) . . ?
C52 C53 H53 120.0 . . ?
C33 C38 C39 125.1(7) . . ?
C37 C38 C33 118.6(7) . . ?
C37 C38 C39 116.2(7) . . ?
C53 C54 H54 121.1 . . ?
C53 C54 C55 118(2) . . ?
C55 C54 H54 121.1 . . ?
O2A C42 C47 116.5(7) . . ?
O2A C42 C43 124.6(7) . . ?
C43 C42 C47 118.9(7) . . ?
C62 C57 C56 118.6(8) . . ?
C62 C57 C58 117.0(9) . . ?
C58 C57 C56 124.3(8) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C45 C44 C43 120.4(9) . . ?
C47 C46 H46 118.5 . . ?
C45 C46 C47 123.0(8) . . ?
C45 C46 H46 118.5 . . ?
C37 C36 H36 121.1 . . ?
C35 C36 H36 121.1 . . ?
C35 C36 C37 117.8(9) . . ?
N1A C48 C47 127.8(7) . . ?
N1A C48 H48 116.1 . . ?
C47 C48 H48 116.1 . . ?
C52 C51 H51 122.5 . . ?
C50 C51 H51 122.5 . . ?
C50 C51 C52 115.0(17) . . ?
O1A C40 C41 118.7(6) . . ?
O5A C40 O1A 124.2(7) . . ?
O5A C40 C41 117.2(8) . . ?
C38 C37 C36 121.2(9) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
N2A C56 H56 104.2 . . ?
N2A C56 C49 109.1(6) . . ?
C57 C56 N2A 116.5(6) . . ?
C57 C56 H56 104.2 . . ?
C57 C56 C49 117.0(6) . . ?
C49 C56 H56 104.2 . . ?
C36 C35 H35 118.7 . . ?
C34 C35 C36 122.6(8) . . ?
C34 C35 H35 118.7 . . ?
N1A C49 C56 106.4(6) . . ?
N1A C49 H49 106.4 . . ?
N1A C49 H49A 109.5 . . ?
N1A C49 C55 114(2) . . ?
N1A C49 C55A 109(3) . . ?
C56 C49 H49 106.4 . . ?
C56 C49 H49A 109.5 . . ?
C55 C49 C56 117(3) . . ?
C55 C49 H49 106.4 . . ?
C55A C49 C56 113(4) . . ?
C55A C49 H49A 109.5 . . ?
N2A C39 C38 123.3(7) . . ?
N2A C39 H39 118.3 . . ?
C38 C39 H39 118.3 . . ?
C54 C55 C49 116.8(18) . . ?
C54 C55 C50 122.8(16) . . ?
C50 C55 C49 120.2(16) . . ?
O3A C32 C31 107.9(6) . . ?
O3A C32 H32A 110.1 . . ?
O3A C32 H32B 110.1 . . ?
C31 C32 H32A 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
C53 C52 C51 123.8(17) . . ?
C53 C52 H52 118.1 . . ?
C51 C52 H52 118.1 . . ?
C57 C58 H58 120.5 . . ?
C59 C58 C57 118.9(10) . . ?
C59 C58 H58 120.5 . . ?
O2A C41 C40 108.1(7) . . ?
O2A C41 H41A 110.1 . . ?
O2A C41 H41B 110.1 . . ?
C40 C41 H41A 110.1 . . ?
C40 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
C61 C60 H60 119.7 . . ?
C61 C60 C59 120.7(12) . . ?
C59 C60 H60 119.7 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(9) . . ?
C35 C34 H34 119.6 . . ?
C42 C43 C44 121.0(8) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.5(8) . . ?
C46 C45 H45 120.3 . . ?
C58 C59 H59 119.2 . . ?
C60 C59 C58 121.6(11) . . ?
C60 C59 H59 119.2 . . ?
C51 C50 C55 119.1(18) . . ?
C51 C50 H50 120.4 . . ?
C55 C50 H50 120.4 . . ?
O2 Co1 O3 131.3(2) . . ?
O4 Co1 O3 71.2(2) . . ?
O4 Co1 O2 80.9(2) . . ?
O4 Co1 N2 129.7(3) . . ?
O4 Co1 N1 100.6(2) . . ?
O1 Co1 O3 78.9(2) . . ?
O1 Co1 O2 73.53(19) . . ?
O1 Co1 O4 109.2(2) . . ?
O1 Co1 N2 101.8(2) . . ?
O1 Co1 N1 134.6(2) . . ?
N2 Co1 O3 77.3(3) . . ?
N2 Co1 O2 147.0(2) . . ?
N1 Co1 O3 144.5(2) . . ?
N1 Co1 O2 78.5(2) . . ?
N1 Co1 N2 83.2(2) . . ?
C2 O3 Co1 105.5(5) . . ?
C3 O3 Co1 125.3(6) . . ?
C3 O3 C2 118.7(8) . . ?
C30 O2 Co1 128.3(4) . . ?
C30 O2 C64 118.9(5) . . ?
C64 O2 Co1 106.9(4) . . ?
C1 O4 Co1 121.7(6) . . ?
C63 O1 Co1 122.4(4) . . ?
C9 N2 Co1 131.7(6) . . ?
C9 N2 C10 119.3(8) . . ?
C10 N2 Co1 106.7(5) . . ?
C24 N1 Co1 133.1(5) . . ?
C24 N1 C23 115.8(6) . . ?
C23 N1 Co1 110.8(4) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C11 C12 C13 118(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 119.9(9) . . ?
O3 C2 H2A 109.9 . . ?
O3 C2 H2B 109.9 . . ?
O3 C2 C1 109.0(8) . . ?
H2A C2 H2B 108.3 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
C19 C18 H18 121.4 . . ?
C19 C18 C17 117.2(10) . . ?
C17 C18 H18 121.4 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.6(7) . . ?
C28 C27 H27 120.7 . . ?
C14 C15 H15 121.2 . . ?
C14 C15 C16 118(4) . . ?
C16 C15 H15 121.2 . . ?
O2 C30 C29 123.3(6) . . ?
O2 C30 C25 116.0(6) . . ?
C29 C30 C25 120.6(6) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 C30 119.4(7) . . ?
C28 C29 H29 120.3 . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C14 118(3) . . ?
C14 C13 H13 120.9 . . ?
C20 C19 C18 121.5(10) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
N2 C9 H9 116.6 . . ?
N2 C9 C8 126.8(9) . . ?
C8 C9 H9 116.6 . . ?
C21 C22 H22 120.2 . . ?
C17 C22 H22 120.2 . . ?
C17 C22 C21 119.7(9) . . ?
C30 C25 C24 126.9(6) . . ?
C26 C25 C30 117.5(7) . . ?
C26 C25 C24 115.7(6) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 118.0(14) . . ?
N2 C10 H10 108.6 . . ?
N2 C10 H10A 104.3 . . ?
N2 C10 C11 107.3(19) . . ?
N2 C10 C23 108.8(6) . . ?
N2 C10 C11A 123.4(12) . . ?
C11 C10 H10 108.6 . . ?
C23 C10 H10 108.6 . . ?
C23 C10 H10A 104.3 . . ?
C23 C10 C11 115(2) . . ?
C11A C10 H10A 104.3 . . ?
C11A C10 C23 109.8(13) . . ?
N1 C24 C25 126.5(6) . . ?
N1 C24 H24 116.7 . . ?
C25 C24 H24 116.7 . . ?
O2 C64 H64A 109.8 . . ?
O2 C64 H64B 109.8 . . ?
O2 C64 C63 109.5(6) . . ?
H64A C64 H64B 108.2 . . ?
C63 C64 H64A 109.8 . . ?
C63 C64 H64B 109.8 . . ?
C12 C11 C10 117(3) . . ?
C12 C11 C16 120(2) . . ?
C16 C11 C10 123(2) . . ?
N1 C23 C10 107.0(6) . . ?
N1 C23 H23 107.9 . . ?
N1 C23 C17 111.8(6) . . ?
C10 C23 H23 107.9 . . ?
C17 C23 C10 114.2(6) . . ?
C17 C23 H23 107.9 . . ?
O5 C63 O1 126.1(7) . . ?
O5 C63 C64 116.5(7) . . ?
O1 C63 C64 117.4(6) . . ?
C27 C26 C25 122.1(7) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C15 C14 C13 126(3) . . ?
C15 C14 H14 117.1 . . ?
C13 C14 H14 117.1 . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.8(8) . . ?
C29 C28 H28 119.1 . . ?
C20 C21 C22 121.5(11) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C18 C17 C23 115.7(7) . . ?
C22 C17 C18 120.2(7) . . ?
C22 C17 C23 124.0(7) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.1(15) . . ?
C6 C5 H5 119.0 . . ?
O3 C3 C4 121.6(11) . . ?
O3 C3 C8 117.2(9) . . ?
C4 C3 C8 121.2(10) . . ?
C15 C16 C11 120(3) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C3 C8 C9 126.2(8) . . ?
C3 C8 C7 118.1(10) . . ?
C7 C8 C9 115.6(11) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 C8 119.5(14) . . ?
C6 C7 H7 120.3 . . ?
O4 C1 C2 115.9(10) . . ?
O6 C1 O4 127.2(10) . . ?
O6 C1 C2 117.0(10) . . ?
C5 C6 C7 120.8(13) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C16A C11A C10 119.8(15) . . ?
C12A C11A C10 119.4(17) . . ?
C12A C11A C16A 120.8(16) . . ?
C11A C16A H16A 120.1 . . ?
C15A C16A C11A 120(2) . . ?
C15A C16A H16A 120.1 . . ?
C16A C15A H15A 120.6 . . ?
C14A C15A C16A 119(3) . . ?
C14A C15A H15A 120.6 . . ?
C15A C14A H14A 118.0 . . ?
C15A C14A C13A 124(2) . . ?
C13A C14A H14A 118.0 . . ?
C14A C13A H13A 120.4 . . ?
C12A C13A C14A 119(2) . . ?
C12A C13A H13A 120.4 . . ?
C11A C12A C13A 117(2) . . ?
C11A C12A H12A 121.3 . . ?
C13A C12A H12A 121.3 . . ?
C54A C55A C49 120(3) . . ?
C54A C55A C50A 120(2) . . ?
C50A C55A C49 120(2) . . ?
C55A C54A H54A 119.1 . . ?
C53A C54A C55A 122(3) . . ?
C53A C54A H54A 119.1 . . ?
C54A C53A H53A 120.7 . . ?
C54A C53A C52A 119(3) . . ?
C52A C53A H53A 120.7 . . ?
C53A C52A H52A 118.5 . . ?
C53A C52A C51A 123(3) . . ?
C51A C52A H52A 118.5 . . ?
C52A C51A H51A 121.9 . . ?
C50A C51A C52A 116(3) . . ?
C50A C51A H51A 121.9 . . ?
C55A C50A H50A 120.1 . . ?
C51A C50A C55A 120(3) . . ?
C51A C50A H50A 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co2 O3A C33 C38 -43.2(8) . . . . ?
Co2 O3A C33 C34 137.9(6) . . . . ?
Co2 O3A C32 C31 31.6(7) . . . . ?
Co2 O1A C40 O5A 152.3(6) . . . . ?
Co2 O1A C40 C41 -27.5(9) . . . . ?
Co2 O2A C42 C47 -38.8(10) . . . . ?
Co2 O2A C42 C43 143.8(9) . . . . ?
Co2 O2A C41 C40 28.9(7) . . . . ?
Co2 O4A C31 O6A 161.8(7) . . . . ?
Co2 O4A C31 C32 -13.3(11) . . . . ?
Co2 N2A C56 C57 177.8(5) . . . . ?
Co2 N2A C56 C49 42.6(7) . . . . ?
Co2 N2A C39 C38 8.2(12) . . . . ?
Co2 N1A C48 C47 12.7(12) . . . . ?
Co2 N1A C49 C56 32.3(7) . . . . ?
Co2 N1A C49 C55 -97(2) . . . . ?
Co2 N1A C49 C55A -90(3) . . . . ?
O3A C33 C38 C37 -178.7(7) . . . . ?
O3A C33 C38 C39 -3.3(11) . . . . ?
O3A C33 C34 C35 179.3(8) . . . . ?
O6A C31 C32 O3A 167.6(8) . . . . ?
O1A C40 C41 O2A -6.7(10) . . . . ?
O2A C42 C43 C44 177.0(11) . . . . ?
O4A C31 C32 O3A -16.9(10) . . . . ?
O5A C40 C41 O2A 173.5(6) . . . . ?
N2A C56 C49 N1A -49.0(8) . . . . ?
N2A C56 C49 C55 79.2(14) . . . . ?
N2A C56 C49 C55A 70(2) . . . . ?
N1A C49 C55 C54 -129(4) . . . . ?
N1A C49 C55 C50 46(6) . . . . ?
N1A C49 C55A C54A -137(6) . . . . ?
N1A C49 C55A C50A 45(8) . . . . ?
C61 C62 C57 C56 -175.2(11) . . . . ?
C61 C62 C57 C58 0.3(16) . . . . ?
C61 C60 C59 C58 4(2) . . . . ?
C62 C61 C60 C59 0(2) . . . . ?
C62 C57 C56 N2A 105.2(9) . . . . ?
C62 C57 C56 C49 -123.2(9) . . . . ?
C62 C57 C58 C59 3.8(13) . . . . ?
C33 O3A C32 C31 175.5(6) . . . . ?
C33 C38 C37 C36 -0.4(13) . . . . ?
C33 C38 C39 N2A 26.3(12) . . . . ?
C47 C42 C43 C44 -0.4(17) . . . . ?
C47 C46 C45 C44 0.3(19) . . . . ?
C53 C54 C55 C49 -171(4) . . . . ?
C53 C54 C55 C50 14(8) . . . . ?
C38 C33 C34 C35 0.5(12) . . . . ?
C54 C53 C52 C51 4(5) . . . . ?
C54 C55 C50 C51 -7(7) . . . . ?
C42 O2A C41 C40 176.2(7) . . . . ?
C42 C47 C46 C45 -2.4(15) . . . . ?
C42 C47 C48 N1A 18.2(14) . . . . ?
C57 C56 C49 N1A 176.0(6) . . . . ?
C57 C56 C49 C55 -55.7(15) . . . . ?
C57 C56 C49 C55A -65(2) . . . . ?
C57 C58 C59 C60 -6.1(17) . . . . ?
C46 C47 C42 O2A -175.2(8) . . . . ?
C46 C47 C42 C43 2.4(13) . . . . ?
C46 C47 C48 N1A -166.9(8) . . . . ?
C36 C35 C34 C33 -1.1(15) . . . . ?
C48 N1A C49 C56 -139.5(7) . . . . ?
C48 N1A C49 C55 91(2) . . . . ?
C48 N1A C49 C55A 98(3) . . . . ?
C48 C47 C42 O2A -0.3(13) . . . . ?
C48 C47 C42 C43 177.3(9) . . . . ?
C48 C47 C46 C45 -177.7(10) . . . . ?
C37 C38 C39 N2A -158.1(8) . . . . ?
C37 C36 C35 C34 0.9(16) . . . . ?
C56 N2A C39 C38 -172.4(7) . . . . ?
C56 C57 C58 C59 179.0(9) . . . . ?
C56 C49 C55 C54 107(4) . . . . ?
C56 C49 C55 C50 -78(5) . . . . ?
C56 C49 C55A C54A 105(7) . . . . ?
C56 C49 C55A C50A -73(8) . . . . ?
C35 C36 C37 C38 -0.2(15) . . . . ?
C49 N1A C48 C47 -177.1(8) . . . . ?
C49 C55 C50 C51 178(4) . . . . ?
C49 C55A C54A C53A 172(6) . . . . ?
C49 C55A C50A C51A -177(6) . . . . ?
C39 N2A C56 C57 -1.7(10) . . . . ?
C39 N2A C56 C49 -136.9(7) . . . . ?
C39 C38 C37 C36 -176.2(8) . . . . ?
C32 O3A C33 C38 178.1(7) . . . . ?
C32 O3A C33 C34 -0.8(10) . . . . ?
C52 C53 C54 C55 -13(6) . . . . ?
C52 C51 C50 C55 -1(5) . . . . ?
C58 C57 C56 N2A -70.0(10) . . . . ?
C58 C57 C56 C49 61.7(10) . . . . ?
C41 O2A C42 C47 179.6(7) . . . . ?
C41 O2A C42 C43 2.2(13) . . . . ?
C60 C61 C62 C57 -2(2) . . . . ?
C34 C33 C38 C37 0.2(11) . . . . ?
C34 C33 C38 C39 175.7(7) . . . . ?
C43 C44 C45 C46 2(2) . . . . ?
C45 C44 C43 C42 -2(2) . . . . ?
C50 C51 C52 C53 3(4) . . . . ?
Co1 O3 C2 C1 28.9(9) . . . . ?
Co1 O3 C3 C4 144.2(7) . . . . ?
Co1 O3 C3 C8 -36.5(10) . . . . ?
Co1 O2 C30 C29 149.9(6) . . . . ?
Co1 O2 C30 C25 -32.8(9) . . . . ?
Co1 O2 C64 C63 25.8(6) . . . . ?
Co1 O4 C1 O6 150.1(10) . . . . ?
Co1 O4 C1 C2 -30.1(11) . . . . ?
Co1 O1 C63 O5 159.8(7) . . . . ?
Co1 O1 C63 C64 -19.2(9) . . . . ?
Co1 N2 C9 C8 14.1(14) . . . . ?
Co1 N2 C10 C11 -167.8(18) . . . . ?
Co1 N2 C10 C23 -43.0(7) . . . . ?
Co1 N2 C10 C11A -173.8(13) . . . . ?
Co1 N1 C24 C25 8.3(10) . . . . ?
Co1 N1 C23 C10 -37.3(7) . . . . ?
Co1 N1 C23 C17 88.3(6) . . . . ?
O3 C2 C1 O4 -5.8(12) . . . . ?
O3 C2 C1 O6 174.0(9) . . . . ?
O3 C3 C8 C9 3.6(13) . . . . ?
O3 C3 C8 C7 -177.4(8) . . . . ?
O2 C30 C29 C28 176.8(8) . . . . ?
O2 C30 C25 C24 4.0(10) . . . . ?
O2 C30 C25 C26 -175.7(6) . . . . ?
O2 C64 C63 O5 171.8(7) . . . . ?
O2 C64 C63 O1 -9.1(9) . . . . ?
N2 C9 C8 C3 11.1(15) . . . . ?
N2 C9 C8 C7 -167.9(10) . . . . ?
N2 C10 C11 C12 -135(3) . . . . ?
N2 C10 C11 C16 51(4) . . . . ?
N2 C10 C23 N1 53.5(8) . . . . ?
N2 C10 C23 C17 -70.7(8) . . . . ?
N2 C10 C11A C16A 50(3) . . . . ?
N2 C10 C11A C12A -130.0(19) . . . . ?
N1 C23 C17 C18 128.9(7) . . . . ?
N1 C23 C17 C22 -54.0(9) . . . . ?
C12 C13 C14 C15 -4(9) . . . . ?
C12 C11 C16 C15 2(6) . . . . ?
C2 O3 C3 C4 4.5(12) . . . . ?
C2 O3 C3 C8 -176.2(8) . . . . ?
C30 O2 C64 C63 -178.8(6) . . . . ?
C30 C29 C28 C27 -0.3(14) . . . . ?
C30 C25 C24 N1 10.4(11) . . . . ?
C30 C25 C26 C27 -2.4(11) . . . . ?
C29 C30 C25 C24 -178.6(7) . . . . ?
C29 C30 C25 C26 1.7(11) . . . . ?
C13 C12 C11 C10 -177(4) . . . . ?
C13 C12 C11 C16 -2(6) . . . . ?
C19 C20 C21 C22 -0.5(18) . . . . ?
C19 C18 C17 C22 0.6(13) . . . . ?
C19 C18 C17 C23 177.8(8) . . . . ?
C9 N2 C10 C11 27(2) . . . . ?
C9 N2 C10 C23 152.3(8) . . . . ?
C9 N2 C10 C11A 21.5(17) . . . . ?
C9 C8 C7 C6 -178.2(11) . . . . ?
C25 C30 C29 C28 -0.4(12) . . . . ?
C4 C5 C6 C7 6(3) . . . . ?
C4 C3 C8 C9 -177.1(9) . . . . ?
C4 C3 C8 C7 1.9(14) . . . . ?
C10 N2 C9 C8 174.3(8) . . . . ?
C10 C11 C16 C15 176(4) . . . . ?
C10 C23 C17 C18 -109.5(8) . . . . ?
C10 C23 C17 C22 67.6(10) . . . . ?
C10 C11A C16A C15A 178(2) . . . . ?
C10 C11A C12A C13A 179(2) . . . . ?
C24 N1 C23 C10 148.1(6) . . . . ?
C24 N1 C23 C17 -86.2(7) . . . . ?
C24 C25 C26 C27 177.8(8) . . . . ?
C64 O2 C30 C29 0.4(10) . . . . ?
C64 O2 C30 C25 177.8(6) . . . . ?
C11 C12 C13 C14 3(7) . . . . ?
C11 C10 C23 N1 173.8(18) . . . . ?
C11 C10 C23 C17 50(2) . . . . ?
C23 N1 C24 C25 -178.7(6) . . . . ?
C23 C10 C11 C12 104(3) . . . . ?
C23 C10 C11 C16 -71(4) . . . . ?
C23 C10 C11A C16A -80(2) . . . . ?
C23 C10 C11A C12A 100(2) . . . . ?
C26 C27 C28 C29 -0.4(14) . . . . ?
C26 C25 C24 N1 -169.9(7) . . . . ?
C14 C15 C16 C11 -2(7) . . . . ?
C28 C27 C26 C25 1.8(13) . . . . ?
C21 C20 C19 C18 0.2(19) . . . . ?
C21 C22 C17 C18 -0.9(13) . . . . ?
C21 C22 C17 C23 -177.8(8) . . . . ?
C17 C18 C19 C20 -0.2(16) . . . . ?
C17 C22 C21 C20 0.9(15) . . . . ?
C5 C4 C3 O3 176.6(10) . . . . ?
C5 C4 C3 C8 -2.7(15) . . . . ?
C3 O3 C2 C1 175.7(7) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C3 C8 C7 C6 2.7(17) . . . . ?
C16 C15 C14 C13 3(9) . . . . ?
C8 C7 C6 C5 -7(2) . . . . ?
C11A C10 C23 N1 -168.6(11) . . . . ?
C11A C10 C23 C17 67.2(12) . . . . ?
C11A C16A C15A C14A 3(3) . . . . ?
C16A C11A C12A C13A -1(3) . . . . ?
C16A C15A C14A C13A -1(3) . . . . ?
C15A C14A C13A C12A -1(3) . . . . ?
C14A C13A C12A C11A 2(3) . . . . ?
C12A C11A C16A C15A -2(3) . . . . ?
C55A C54A C53A C52A 11(9) . . . . ?
C54A C55A C50A C51A 5(11) . . . . ?
C54A C53A C52A C51A -8(8) . . . . ?
C53A C52A C51A C50A 3(8) . . . . ?
C52A C51A C50A C55A -1(9) . . . . ?
C50A C55A C54A C53A -10(11) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 742 electrons were 
found in a volume of 3242Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2.5[CH4O] per Asymmetric Unit 
which account for 720 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 0.125 -0.172 0.263 1621.3 370.6 '20 CH4O'
2 -0.792 -0.777 0.763 1621.3 370.6 '20 CH4O'

_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_4
_database_code_depnum_ccdc_archive 'CCDC 2288035'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Faculty of Science, Palacky University in Olomouc
Czech Republic
;
_audit_update_record             
;
2023-08-10 deposited with the CCDC.	2023-10-26 downloaded from the CCDC.
;
_audit_creation_date             2023-08-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H20 Co N2 O7, C H4 O'
_chemical_formula_sum            'C22 H24 Co N2 O8'
_chemical_formula_weight         503.36
_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'
H H 0.0000 0.0000 '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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.60879(9)
_cell_length_b                   18.86185(14)
_cell_length_c                   14.24696(13)
_cell_angle_alpha                90
_cell_angle_beta                 107.5861(10)
_cell_angle_gamma                90
_cell_volume                     2205.27(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40153
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9870
_cell_measurement_theta_min      2.3480
_shelx_estimated_absorpt_T_max   0.326
_shelx_estimated_absorpt_T_min   0.214
_exptl_absorpt_coefficient_mu    6.561
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            75302
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.209
_diffrn_reflns_theta_min         4.011
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -16.00   0.50    3.00    --  -41.66 -76.00  62.00  186
  2  ω     18.00 111.00   0.50    3.00    --   43.22  76.00-170.00  186
  3  ω    -24.00  69.00   0.50    3.00    --   43.22 -76.00  62.00  186
  4  ω   -162.00 -69.00   0.50   10.80    --  -94.09 -76.00  62.00  186
  5  ω   -102.00 -26.00   0.50   10.80    --  -94.09  76.00-170.00  152
  6  ω     28.00 102.00   0.50   10.80    --   95.65 -76.00  62.00  148
  7  ω     70.00 163.00   0.50   10.80    --   95.65  76.00-170.00  186
  8  ω    -38.00 -11.00   0.50    3.00    --   10.00 123.00 164.66   54
  9  ω    -64.00 -12.00   0.50    3.00    --  -14.00 126.00 -13.60  104
 10  ω    -56.00  -3.00   0.50    3.00    --  -14.00 113.00-102.27  106
 11  ω    -62.00  -6.00   0.50    3.00    --  -18.00 116.00 169.15  112
 12  ω    -14.00  15.00   0.50    3.00    --   22.00 102.00  -6.50   58
 13  ω     -9.00  23.00   0.50    3.00    --   26.00 100.00-144.53   64
 14  ω     -5.00  23.00   0.50    3.00    --   30.00 100.00  30.90   56
 15  ω     -5.00  23.00   0.50    3.00    --   30.00 100.00 -68.64   56
 16  ω     -5.00  23.00   0.50    3.00    --   30.00 100.00 100.47   56
 17  ω      0.00  28.00   0.50    3.00    --   34.00  98.00 155.13   56
 18  ω      1.00  29.00   0.50    3.00    --   34.00  97.00  11.94   56
 19  ω      1.00  30.00   0.50    3.00    --   34.00  96.00  60.66   58
 20  ω      1.00  29.00   0.50    3.00    --   34.00  97.00-165.51   56
 21  ω    -35.00  -6.00   0.50    3.00    --  -38.00 -94.00  60.75   58
 22  ω      6.00  35.00   0.50    3.00    --   38.00  93.00   2.27   58
 23  ω      6.00  35.00   0.50    3.00    --   38.00  94.00-126.15   58
 24  ω      6.00  35.00   0.50    3.00    --   38.00  93.00 134.73   58
 25  ω    -35.00  -6.00   0.50    3.00    --  -38.00 -94.00-108.78   58
 26  ω      6.00  35.00   0.50    3.00    --   38.00  93.00  31.96   58
 27  ω      6.00  32.00   0.50    3.00    --   38.00  95.00 -96.64   52
 28  ω      6.00  35.00   0.50    3.00    --   38.00  94.00 -36.63   58
 29  ω    -99.00 -19.00   0.50    3.00    --  -41.66 138.00-180.00  160
 30  ω    -67.00  26.00   0.50    3.00    --  -41.66  76.00-170.00  186
 31  ω     11.00  42.00   0.50    3.00    --   42.00  92.00 110.59   62
 32  ω     11.00  42.00   0.50    3.00    --   42.00  92.00 -14.73   62
 33  ω     11.00  42.00   0.50    3.00    --   42.00  91.00 -92.74   62
 34  ω     15.00  42.00   0.50    3.00    --   46.00  92.00 176.72   54
 35  ω     15.00  42.00   0.50    3.00    --   46.00  91.00 158.00   54
 36  ω     16.00  43.00   0.50    3.00    --   46.00  90.00  31.23   54
 37  ω     15.00  42.00   0.50    3.00    --   46.00  91.00-142.06   54
 38  ω     15.00  42.00   0.50    3.00    --   46.00  92.00  16.79   54
 39  ω     17.00  43.00   0.50    3.00    --   46.00  86.00 -14.82   52
 40  ω     17.00  43.00   0.50    3.00    --   46.00  87.00 -90.66   52
 41  ω     15.00  42.00   0.50    3.00    --   46.00  91.00 -81.79   54
 42  ω     15.00  42.00   0.50    3.00    --   46.00  92.00  -7.87   54
 43  ω    -42.00 -15.00   0.50    3.00    --  -46.00 -92.00 103.86   54
 44  ω    -42.00 -15.00   0.50    3.00    --  -46.00 -91.00-165.47   54
 45  ω     15.00  42.00   0.50    3.00    --   46.00  92.00  75.94   54
 46  ω     15.00  42.00   0.50    3.00    --   46.00  92.00 -80.28   54
 47  ω    -42.00 -15.00   0.50    3.00    --  -46.00 -92.00 -97.23   54
 48  ω    -43.00 -16.00   0.50    3.00    --  -46.00 -90.00 -54.18   54
 49  ω    -42.00 -15.00   0.50    3.00    --  -46.00 -91.00  25.50   54
 50  ω   -121.00 -29.00   0.50    3.00    --  -54.00 -73.00 -86.82  184
 51  ω   -121.00 -29.00   0.50    3.00    --  -54.00 -75.00 168.95  184
 52  ω   -122.00 -28.00   0.50    3.00    --  -54.00 -77.00 101.82  188
 53  ω   -121.00 -29.00   0.50    3.00    --  -54.00 -75.00 125.14  184
 54  ω   -122.00 -28.00   0.50    3.00    --  -54.00 -76.00-129.72  188
 55  ω   -127.00 -32.00   0.50    3.00    --  -58.00 -77.00  61.51  190
 56  ω   -125.00 -33.00   0.50    3.00    --  -58.00 -75.00  72.51  184
 57  ω   -125.00 -33.00   0.50    3.00    --  -58.00 -75.00 142.71  184
 58  ω   -125.00 -33.00   0.50    3.00    --  -58.00 -75.00  11.98  184
 59  ω   -126.00 -32.00   0.50    3.00    --  -58.00 -76.00 -18.90  188
 60  ω     33.00 126.00   0.50    3.00    --   58.00  76.00  21.59  186
 61  ω   -125.00 -33.00   0.50    3.00    --  -58.00 -73.00 -93.92  184
 62  ω   -131.00 -36.00   0.50    3.00    --  -62.00 -77.00-144.41  190
 63  ω   -134.00 -40.00   0.50    3.00    --  -66.00 -76.00 -92.69  188
 64  ω   -133.00 -41.00   0.50    3.00    --  -66.00 -73.00 -28.89  184
 65  ω   -133.00 -41.00   0.50    3.00    --  -66.00 -73.00  78.00  184
 66  ω   -134.00 -41.00   0.50    3.00    --  -66.00 -74.00  53.20  186
 67  ω     41.00 134.00   0.50    3.00    --   66.00  75.00 -19.51  186
 68  ω   -138.00 -44.00   0.50   10.80    --  -70.00 -76.00  26.69  188
 69  ω   -139.00 -44.00   0.50   10.80    --  -70.00 -77.00 176.52  190
 70  ω   -139.00 -44.00   0.50   10.80    --  -70.00 -77.00-111.26  190
 71  ω   -138.00 -44.00   0.50   10.80    --  -70.00 -76.00-161.28  188
 72  ω   -139.00 -44.00   0.50   10.80    --  -70.00 -77.00  -2.66  190
 73  ω   -139.00 -44.00   0.50   10.80    --  -70.00 -77.00  46.89  190
 74  ω   -142.00 -48.00   0.50   10.80    --  -74.00 -76.00 -28.72  188
 75  ω   -142.00 -48.00   0.50   10.80    --  -74.00 -76.00 145.16  188
 76  ω   -142.00 -48.00   0.50   10.80    --  -74.00 -76.00 -50.32  188
 77  ω   -141.00 -49.00   0.50   10.80    --  -74.00 -75.00-133.67  184
 78  ω   -142.00 -48.00   0.50   10.80    --  -74.00 -76.00 108.23  188
 79  ω   -142.00 -48.00   0.50   10.80    --  -74.00 -77.00 129.39  188
 80  ω   -142.00 -48.00   0.50   10.80    --  -74.00 -76.00  69.21  188
 81  ω   -142.00 -48.00   0.50   10.80    --  -74.00 -77.00 -84.73  188
 82  ω   -147.00 -52.00   0.50   10.80    --  -78.00 -77.00-168.43  190
 83  ω   -146.00 -52.00   0.50   10.80    --  -78.00 -76.00-148.04  188
 84  ω    -78.00 -52.00   0.50   10.80    --  -78.00 -77.00   6.77   52
 85  ω    -89.00 -53.00   0.50   10.80    --  -78.00 -75.00  34.55   72
 86  ω   -140.00-114.00   0.50   10.80    --  -78.00 -77.00   6.77   52
 87  ω   -132.00 -92.00   0.50   10.80    --  -82.00 -75.00  18.84   80
 88  ω   -109.00 -59.00   0.50   10.80    --  -82.00 -75.00  71.42  100
 89  ω    -91.00 -56.00   0.50   10.80    --  -82.00 -77.00 -54.72   70
 90  ω   -139.00-113.00   0.50   10.80    --  -82.00 -77.00 -54.72   52
 91  ω    -91.00 -57.00   0.50   10.80    --  -82.00 -73.00  92.53   68
 92  ω    -85.00 -56.00   0.50   10.80    --  -82.00 -76.00  51.13   58
 93  ω   -150.00 -56.00   0.50   10.80    --  -82.00 -77.00 -14.63  188
 94  ω    -86.00 -56.00   0.50   10.80    --  -82.00 -76.00 -93.67   60
 95  ω   -128.00 -57.00   0.50   10.80    --  -82.00 -74.00 -82.95  142
 96  ω    -82.00 -57.00   0.50   10.80    --  -82.00 -75.00  18.84   50
 97  ω   -125.00 -56.00   0.50   10.80    --  -82.00 -77.00 170.36  138
 98  ω    -91.00 -56.00   0.50   10.80    --  -82.00 -77.00-105.48   70
 99  ω    -96.00 -61.00   0.50   10.80    --  -86.00 -75.00 -23.85   70
100  ω    -91.00 -61.00   0.50   10.80    --  -86.00 -77.00   7.16   60
101  ω    -90.00 -61.00   0.50   10.80    --  -86.00 -73.00-167.95   58
102  ω    -90.00 -64.00   0.50   10.80    --  -90.00 -77.00 -53.16   52
103  ω    -93.00 -68.00   0.50   10.80    --  -94.09 -77.00 120.00   50
104  ω   -156.00-107.00   0.50   10.80    --  -94.09 -77.00 120.00   98
105  ω   -162.00 -68.00   0.50   10.80    --  -94.09 -77.00   0.00  188
106  ω   -150.00 -71.00   0.50   10.80    --  -94.09 -68.00-120.00  158
107  ω    -94.00 -68.00   0.50   10.80    --  -94.09 -77.00-120.00   52
108  ω    -57.00 -28.00   0.50   10.80    --  -94.09  50.00 -30.00   58
109  ω   -107.00 -72.00   0.50   10.80    --  -94.09 -65.00 171.31   70
110  ω   -125.00 -71.00   0.50   10.80    --  -94.09 -68.00-150.00  108
111  ω   -162.00-135.00   0.50   10.80    --  -94.09 -68.00-150.00   54
112  ω    -57.00 -31.00   0.50   10.80    --  -94.09  50.00-180.00   52
113  ω    -61.00 -27.00   0.50   10.80    --  -94.09 145.00  30.00   68
114  ω   -121.00 -72.00   0.50   10.80    --  -94.09 145.00  30.00   98
115  ω   -127.00 -36.00   0.50   10.80    --  -94.09 145.00-180.00  182
116  ω   -158.00 -94.00   0.50   10.80    --  -94.09 -75.00  54.50  128
117  ω   -155.00 -92.00   0.50   10.80    --  -94.09 -75.00  84.81  126
118  ω    -57.00 -28.00   0.50   10.80    --  -94.09  50.00   0.00   58
119  ω    -93.00 -68.00   0.50   10.80    --  -94.09 -77.00 -30.00   50
120  ω   -162.00-105.00   0.50   10.80    --  -94.09 -77.00 -30.00  114
121  ω    -94.00 -69.00   0.50   10.80    --  -94.09 -76.00  17.35   50
122  ω   -141.00 -99.00   0.50   10.80    --  -94.09 -76.00  17.35   84
123  ω   -117.00 -74.00   0.50   10.80    --  -94.09 -77.00-150.00   86
124  ω   -103.00 -68.00   0.50   10.80    --  -94.09 -77.00 150.00   70
125  ω   -158.00-123.00   0.50   10.80    --  -94.09 -77.00 150.00   70
126  ω   -157.00-130.00   0.50   10.80    --  -94.09 -65.00 171.31   54
127  ω   -104.00 -57.00   0.50   10.80    --  -94.09 117.00 -60.00   94
128  ω   -163.00 -68.00   0.50   10.80    --  -94.09 -77.00  30.00  190
129  ω   -100.00 -68.00   0.50   10.80    --  -94.09 -77.00 -60.00   64
130  ω   -163.00-134.00   0.50   10.80    --  -94.09 -77.00 -60.00   58
131  ω    -96.00 -40.00   0.50   10.80    --  -94.09 117.00-180.00  112
132  ω   -161.00 -69.00   0.50   10.80    --  -94.09 -76.00 -87.44  184
133  ω   -110.00 -69.00   0.50   10.80    --  -94.09 -76.00 -21.92   82
134  ω     70.00 152.00   0.50   10.80    --   95.65  77.00  60.00  164
135  ω     30.00  56.00   0.50   10.80    --   95.65-117.00-180.00   52
136  ω     31.00  57.00   0.50   10.80    --   95.65 -50.00  60.00   52
137  ω     92.00 118.00   0.50   10.80    --   95.65 -86.00 -90.00   52
138  ω     80.00 167.00   0.50   10.80    --   95.65  17.00-180.00  174
139  ω     32.00  83.00   0.50   10.80    --   95.65 -68.00-180.00  102
140  ω     48.00  88.00   0.50   10.80    --   95.65 -86.00 -90.00   80
141  ω    105.00 157.00   0.50   10.80    --   95.65  68.00 -90.00  104
142  ω     48.00 110.00   0.50   10.80    --   95.65-117.00  60.00  124
143  ω     30.00  68.00   0.50   10.80    --   95.65 -59.00 -30.00   76
144  ω     70.00 133.00   0.50   10.80    --   95.65  77.00  90.00  126
145  ω    116.00 160.00   0.50   10.80    --   95.65  68.00 120.00   88
146  ω     73.00 107.00   0.50   10.80    --   95.65  68.00 120.00   68
147  ω    117.00 163.00   0.50   10.80    --   95.65  77.00 150.00   92
148  ω     70.00 110.00   0.50   10.80    --   95.65  77.00 150.00   80
149  ω     80.00 105.00   0.50   10.80    --   95.65 -77.00 120.00   50
150  ω     33.00  73.00   0.50   10.80    --   95.65 -77.00 120.00   80
151  ω     29.00  83.00   0.50   10.80    --   95.65 -68.00 -90.00  108
152  ω     70.00 129.00   0.50   10.80    --   95.65  77.00 -60.00  118
153  ω     70.00 124.00   0.50   10.80    --   95.65  77.00 -90.00  108
154  ω    121.00 159.00   0.50   10.80    --   95.65  33.00-120.00   76
155  ω     25.00  87.00   0.50   10.80    --   95.65 -96.00  60.00  124
156  ω     84.00 110.00   0.50   10.80    --   95.65-117.00-180.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3642
_reflns_number_total             4042
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4042
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.062
_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)+(0.0660P)²+0.4620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1063
_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 C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H8-O6_$1
 1.93 with sigma of 0.02
 H8A-O7A
 1.93 with sigma of 0.02
 C22-O7 \\sim C22A-O7A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O8A) = Uanis(O8)
Uanis(O7) = Uanis(O7A)
Uanis(C22) = Uanis(C22A)
4. Others
 Sof(H11)=Sof(O8A)=Sof(H8A)=1-FVAR(1)
 Sof(H11A)=Sof(O8)=Sof(H8)=FVAR(1)
 Sof(O7A)=Sof(H7AA)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(2)
 Sof(O7)=Sof(H7A)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C11(H11A), C11(H11)
5.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C10(H10A,H10B), C2(H2A,H2B), C12(H12A,H12B)
5.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C9(H9), C18(H18), C4(H4), C7(H7), C15(H15), C5(H5), C6(H6),
 C16(H16), C17(H17)
5.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C22A(H22D,H22E,H22F)
5.e Idealised tetrahedral OH refined as rotating group:
 O8(H8), O8A(H8A), O7(H7A), O7A(H7AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.38812(4) 0.80957(2) 0.53902(2) 0.04322(13) Uani 1 1 d . . . . .
O3 O 0.22926(18) 0.86874(8) 0.61743(10) 0.0481(3) Uani 1 1 d . . . . .
O2 O 0.5332(2) 0.82787(8) 0.42663(11) 0.0535(4) Uani 1 1 d . . . . .
O4 O 0.18603(19) 0.83773(9) 0.43409(11) 0.0590(4) Uani 1 1 d . . . . .
O1 O 0.5486(2) 0.88535(9) 0.59586(11) 0.0610(4) Uani 1 1 d . . . . .
O6 O -0.0312(2) 0.90748(10) 0.38108(11) 0.0664(5) Uani 1 1 d . . . . .
N1 N 0.3709(2) 0.70803(10) 0.47113(13) 0.0477(4) Uani 1 1 d . . . . .
N2 N 0.4531(2) 0.75446(9) 0.67265(12) 0.0448(4) Uani 1 1 d . . . . .
O5 O 0.7206(3) 0.96845(11) 0.58105(15) 0.0883(6) Uani 1 1 d . . . . .
C13 C 0.4315(3) 0.76857(11) 0.75540(15) 0.0486(5) Uani 1 1 d . . . . .
H13 H 0.4787 0.7370 0.8061 0.058 Uiso 1 1 calc R U . . .
C19 C 0.2500(3) 0.87852(11) 0.71607(14) 0.0469(5) Uani 1 1 d . . . . .
C3 C 0.5019(3) 0.79974(12) 0.33359(16) 0.0511(5) Uani 1 1 d . . . . .
C20 C 0.1164(3) 0.91415(11) 0.54838(15) 0.0476(5) Uani 1 1 d . . . . .
H20A H 0.1606 0.9617 0.5519 0.057 Uiso 1 1 calc R U . . .
H20B H 0.0143 0.9164 0.5639 0.057 Uiso 1 1 calc R U . . .
C8 C 0.4282(3) 0.73287(12) 0.31606(15) 0.0507(5) Uani 1 1 d . . . . .
C14 C 0.3432(3) 0.82738(12) 0.78086(15) 0.0492(5) Uani 1 1 d . . . . .
C21 C 0.0879(3) 0.88427(12) 0.44610(15) 0.0480(5) Uani 1 1 d . . . . .
C10 C 0.3098(3) 0.65449(12) 0.52543(17) 0.0558(5) Uani 1 1 d . . . . .
H10A H 0.2716 0.6138 0.4832 0.067 Uiso 1 1 calc R U . . .
H10B H 0.2178 0.6738 0.5428 0.067 Uiso 1 1 calc R U . . .
C9 C 0.3798(3) 0.68974(11) 0.38706(17) 0.0527(5) Uani 1 1 d . . . . .
H9 H 0.3519 0.6430 0.3687 0.063 Uiso 1 1 calc R U . . .
C2 C 0.6077(3) 0.89686(13) 0.44412(18) 0.0594(6) Uani 1 1 d . . . . .
H2A H 0.5399 0.9310 0.3992 0.071 Uiso 1 1 calc R U . . .
H2B H 0.7132 0.8956 0.4327 0.071 Uiso 1 1 calc R U . . .
C1 C 0.6280(3) 0.91861(13) 0.54832(18) 0.0574(6) Uani 1 1 d . . . . .
C11 C 0.4391(3) 0.63039(11) 0.61887(17) 0.0537(5) Uani 1 1 d . . . . .
H11A H 0.5038 0.5916 0.6042 0.064 Uiso 0.566(3) 1 calc R U P A 2
H11 H 0.3879 0.6082 0.6642 0.064 Uiso 0.434(3) 1 calc R U P A 1
C12 C 0.5487(3) 0.69042(10) 0.66928(17) 0.0507(5) Uani 1 1 d . . . . .
H12A H 0.6091 0.6763 0.7358 0.061 Uiso 1 1 calc R U . . .
H12B H 0.6264 0.7007 0.6340 0.061 Uiso 1 1 calc R U . . .
C18 C 0.1788(3) 0.93377(13) 0.75163(18) 0.0618(6) Uani 1 1 d . . . . .
H18 H 0.1207 0.9684 0.7088 0.074 Uiso 1 1 calc R U . . .
C4 C 0.5414(3) 0.83496(16) 0.25838(19) 0.0656(6) Uani 1 1 d . . . . .
H4 H 0.5932 0.8788 0.2701 0.079 Uiso 1 1 calc R U . . .
C7 C 0.3964(3) 0.70327(15) 0.22198(18) 0.0639(6) Uani 1 1 d . . . . .
H7 H 0.3504 0.6583 0.2099 0.077 Uiso 1 1 calc R U . . .
C15 C 0.3537(3) 0.83314(15) 0.88039(16) 0.0654(7) Uani 1 1 d . . . . .
H15 H 0.4126 0.7992 0.9242 0.078 Uiso 1 1 calc R U . . .
C5 C 0.5033(4) 0.80437(17) 0.1655(2) 0.0730(8) Uani 1 1 d . . . . .
H5 H 0.5272 0.8288 0.1149 0.088 Uiso 1 1 calc R U . . .
C6 C 0.4318(3) 0.73952(17) 0.14695(18) 0.0711(7) Uani 1 1 d . . . . .
H6 H 0.4070 0.7198 0.0843 0.085 Uiso 1 1 calc R U . . .
C16 C 0.2805(4) 0.88698(16) 0.91561(19) 0.0793(8) Uani 1 1 d . . . . .
H16 H 0.2889 0.8893 0.9822 0.095 Uiso 1 1 calc R U . . .
C17 C 0.1942(4) 0.93764(15) 0.85125(19) 0.0753(8) Uani 1 1 d . . . . .
H17 H 0.1456 0.9749 0.8748 0.090 Uiso 1 1 calc R U . . .
O8 O 0.3419(4) 0.60508(16) 0.6799(2) 0.0657(6) Uani 0.566(3) 1 d . . P A 2
H8 H 0.3996 0.6018 0.7372 0.098 Uiso 0.566(3) 1 calc DR U P A 2
O8A O 0.5348(5) 0.5781(2) 0.5837(3) 0.0657(6) Uani 0.434(3) 1 d . . P A 1
H8A H 0.6170 0.5679 0.6285 0.098 Uiso 0.434(3) 1 calc DR U P A 1
O7 O 0.7285(7) 0.4920(4) 0.7148(4) 0.1262(19) Uani 0.679(8) 1 d D . P B 2
H7A H 0.7377 0.4991 0.7730 0.189 Uiso 0.679(8) 1 calc R U P B 2
C22 C 0.8868(9) 0.4831(5) 0.7030(6) 0.0999(19) Uani 0.679(8) 1 d D . P B 2
H22A H 0.8907 0.5068 0.6441 0.150 Uiso 0.679(8) 1 calc R U P B 2
H22B H 0.9083 0.4335 0.6982 0.150 Uiso 0.679(8) 1 calc R U P B 2
H22C H 0.9676 0.5030 0.7587 0.150 Uiso 0.679(8) 1 calc R U P B 2
O7A O 0.7673(18) 0.5312(8) 0.7489(8) 0.1262(19) Uani 0.321(8) 1 d D . P B 1
H7AA H 0.7768 0.5047 0.7958 0.189 Uiso 0.321(8) 1 calc R U P B 1
C22A C 0.825(2) 0.4982(12) 0.6807(12) 0.0999(19) Uani 0.321(8) 1 d D . P B 1
H22D H 0.7497 0.5049 0.6162 0.150 Uiso 0.321(8) 1 calc R U P B 1
H22E H 0.8374 0.4484 0.6952 0.150 Uiso 0.321(8) 1 calc R U P B 1
H22F H 0.9289 0.5180 0.6829 0.150 Uiso 0.321(8) 1 calc R U P B 1


_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 O3 2.2993(15) . ?
Co1 O2 2.3349(16) . ?
Co1 O4 1.9930(15) . ?
Co1 O1 1.9830(15) . ?
Co1 N1 2.1305(18) . ?
Co1 N2 2.0916(16) . ?
O3 C19 1.375(2) . ?
O3 C20 1.438(2) . ?
O2 C3 1.377(3) . ?
O2 C2 1.439(3) . ?
O4 C21 1.265(3) . ?
O1 C1 1.265(3) . ?
O6 C21 1.236(3) . ?
N1 C10 1.463(3) . ?
N1 C9 1.271(3) . ?
N2 C13 1.276(3) . ?
N2 C12 1.471(3) . ?
O5 C1 1.229(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.452(3) . ?
C19 C14 1.407(3) . ?
C19 C18 1.380(3) . ?
C3 C8 1.400(3) . ?
C3 C4 1.388(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.512(3) . ?
C8 C9 1.454(3) . ?
C8 C7 1.400(3) . ?
C14 C15 1.397(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.524(3) . ?
C9 H9 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.499(3) . ?
C11 H11A 0.9800 . ?
C11 H11 0.9800 . ?
C11 C12 1.509(3) . ?
C11 O8 1.457(4) . ?
C11 O8A 1.468(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C17 1.387(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.378(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.368(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.359(4) . ?
C6 H6 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.376(4) . ?
C17 H17 0.9300 . ?
O8 H8 0.8200 . ?
O8A H8A 0.8200 . ?
O7 H7A 0.8200 . ?
O7 C22 1.433(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
O7A H7AA 0.8200 . ?
O7A C22A 1.368(15) . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 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
O3 Co1 O2 141.38(5) . . ?
O4 Co1 O3 73.89(6) . . ?
O4 Co1 O2 88.44(7) . . ?
O4 Co1 N1 88.51(7) . . ?
O4 Co1 N2 138.42(7) . . ?
O1 Co1 O3 83.98(6) . . ?
O1 Co1 O2 73.88(6) . . ?
O1 Co1 O4 117.18(7) . . ?
O1 Co1 N1 141.04(7) . . ?
O1 Co1 N2 91.42(7) . . ?
N1 Co1 O3 133.39(7) . . ?
N1 Co1 O2 78.45(6) . . ?
N2 Co1 O3 80.42(6) . . ?
N2 Co1 O2 130.27(7) . . ?
N2 Co1 N1 85.95(7) . . ?
C19 O3 Co1 130.50(12) . . ?
C19 O3 C20 118.14(16) . . ?
C20 O3 Co1 109.56(12) . . ?
C3 O2 Co1 127.84(14) . . ?
C3 O2 C2 117.57(17) . . ?
C2 O2 Co1 108.53(13) . . ?
C21 O4 Co1 123.41(13) . . ?
C1 O1 Co1 124.17(15) . . ?
C10 N1 Co1 111.54(14) . . ?
C9 N1 Co1 131.01(16) . . ?
C9 N1 C10 116.40(19) . . ?
C13 N2 Co1 131.60(15) . . ?
C13 N2 C12 116.15(17) . . ?
C12 N2 Co1 112.14(13) . . ?
N2 C13 H13 115.7 . . ?
N2 C13 C14 128.60(18) . . ?
C14 C13 H13 115.7 . . ?
O3 C19 C14 116.80(19) . . ?
O3 C19 C18 122.80(19) . . ?
C18 C19 C14 120.3(2) . . ?
O2 C3 C8 117.7(2) . . ?
O2 C3 C4 122.4(2) . . ?
C4 C3 C8 119.8(2) . . ?
O3 C20 H20A 110.0 . . ?
O3 C20 H20B 110.0 . . ?
O3 C20 C21 108.47(17) . . ?
H20A C20 H20B 108.4 . . ?
C21 C20 H20A 110.0 . . ?
C21 C20 H20B 110.0 . . ?
C3 C8 C9 126.1(2) . . ?
C3 C8 C7 118.5(2) . . ?
C7 C8 C9 115.4(2) . . ?
C19 C14 C13 126.73(19) . . ?
C15 C14 C13 115.8(2) . . ?
C15 C14 C19 117.5(2) . . ?
O4 C21 C20 117.94(17) . . ?
O6 C21 O4 125.5(2) . . ?
O6 C21 C20 116.5(2) . . ?
N1 C10 H10A 109.1 . . ?
N1 C10 H10B 109.1 . . ?
N1 C10 C11 112.54(18) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
N1 C9 C8 128.0(2) . . ?
N1 C9 H9 116.0 . . ?
C8 C9 H9 116.0 . . ?
O2 C2 H2A 109.8 . . ?
O2 C2 H2B 109.8 . . ?
O2 C2 C1 109.37(18) . . ?
H2A C2 H2B 108.2 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
O1 C1 C2 118.3(2) . . ?
O5 C1 O1 124.7(2) . . ?
O5 C1 C2 117.0(2) . . ?
C10 C11 H11A 110.4 . . ?
C10 C11 H11 110.4 . . ?
C12 C11 C10 112.24(18) . . ?
C12 C11 H11A 110.4 . . ?
C12 C11 H11 110.4 . . ?
O8 C11 C10 102.7(2) . . ?
O8 C11 H11A 110.4 . . ?
O8 C11 C12 110.6(2) . . ?
O8A C11 C10 103.8(2) . . ?
O8A C11 H11 110.4 . . ?
O8A C11 C12 109.4(2) . . ?
N2 C12 C11 110.87(18) . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C8 C7 H7 119.4 . . ?
C6 C7 C8 121.3(3) . . ?
C6 C7 H7 119.4 . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.3(2) . . ?
C16 C15 H15 118.9 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.3 . . ?
C7 C6 H6 120.4 . . ?
C5 C6 C7 119.3(2) . . ?
C5 C6 H6 120.4 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.1(2) . . ?
C17 C16 H16 120.4 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.7 . . ?
C11 O8 H8 109.5 . . ?
C11 O8A H8A 109.5 . . ?
C22 O7 H7A 109.5 . . ?
O7 C22 H22A 109.5 . . ?
O7 C22 H22B 109.5 . . ?
O7 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C22A O7A H7AA 109.5 . . ?
O7A C22A H22D 109.5 . . ?
O7A C22A H22E 109.5 . . ?
O7A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O3 C19 C14 -25.6(3) . . . . ?
Co1 O3 C19 C18 156.90(18) . . . . ?
Co1 O3 C20 C21 25.3(2) . . . . ?
Co1 O2 C3 C8 -30.2(3) . . . . ?
Co1 O2 C3 C4 150.15(19) . . . . ?
Co1 O2 C2 C1 23.9(2) . . . . ?
Co1 O4 C21 O6 173.71(18) . . . . ?
Co1 O4 C21 C20 -6.8(3) . . . . ?
Co1 O1 C1 O5 175.5(2) . . . . ?
Co1 O1 C1 C2 -3.8(3) . . . . ?
Co1 N1 C10 C11 -76.4(2) . . . . ?
Co1 N1 C9 C8 9.7(4) . . . . ?
Co1 N2 C13 C14 4.3(3) . . . . ?
Co1 N2 C12 C11 -79.93(19) . . . . ?
O3 C19 C14 C13 5.7(3) . . . . ?
O3 C19 C14 C15 -174.6(2) . . . . ?
O3 C19 C18 C17 175.0(2) . . . . ?
O3 C20 C21 O4 -14.9(3) . . . . ?
O3 C20 C21 O6 164.7(2) . . . . ?
O2 C3 C8 C9 0.4(3) . . . . ?
O2 C3 C8 C7 -179.6(2) . . . . ?
O2 C3 C4 C5 -178.6(2) . . . . ?
O2 C2 C1 O1 -16.0(3) . . . . ?
O2 C2 C1 O5 164.6(2) . . . . ?
N1 C10 C11 C12 36.9(3) . . . . ?
N1 C10 C11 O8 155.6(2) . . . . ?
N1 C10 C11 O8A -81.2(3) . . . . ?
N2 C13 C14 C19 5.9(4) . . . . ?
N2 C13 C14 C15 -173.9(2) . . . . ?
C13 N2 C12 C11 103.4(2) . . . . ?
C13 C14 C15 C16 178.2(3) . . . . ?
C19 O3 C20 C21 -168.41(18) . . . . ?
C19 C14 C15 C16 -1.5(4) . . . . ?
C19 C18 C17 C16 0.3(5) . . . . ?
C3 O2 C2 C1 178.71(19) . . . . ?
C3 C8 C9 N1 12.0(4) . . . . ?
C3 C8 C7 C6 -1.9(4) . . . . ?
C3 C4 C5 C6 -1.8(4) . . . . ?
C20 O3 C19 C14 171.41(19) . . . . ?
C20 O3 C19 C18 -6.1(3) . . . . ?
C8 C3 C4 C5 1.8(4) . . . . ?
C8 C7 C6 C5 1.9(4) . . . . ?
C14 C19 C18 C17 -2.3(4) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C10 N1 C9 C8 176.8(2) . . . . ?
C10 C11 C12 N2 44.3(3) . . . . ?
C9 N1 C10 C11 114.0(2) . . . . ?
C9 C8 C7 C6 178.1(2) . . . . ?
C2 O2 C3 C8 -179.5(2) . . . . ?
C2 O2 C3 C4 0.9(3) . . . . ?
C12 N2 C13 C14 -179.9(2) . . . . ?
C18 C19 C14 C13 -176.8(2) . . . . ?
C18 C19 C14 C15 2.9(3) . . . . ?
C4 C3 C8 C9 -179.9(2) . . . . ?
C4 C3 C8 C7 0.0(3) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C7 C8 C9 N1 -168.0(2) . . . . ?
C15 C16 C17 C18 1.1(5) . . . . ?
O8 C11 C12 N2 -69.7(3) . . . . ?
O8A C11 C12 N2 159.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2288036'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Faculty of Science, Palacky University in Olomouc
Czech Republic
;
_audit_update_record             
;
2023-08-10 deposited with the CCDC.	2023-10-26 downloaded from the CCDC.
;
_audit_creation_date             2023-06-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_formula_moiety         '2(C24 H24 Co N2 O6), C H4 O'
_chemical_formula_sum            'C49 H52 Co2 N4 O13'
_chemical_formula_weight         1022.845
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co -2.41038 3.56695 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      14
_cell_length_a                   8.1786(1)
_cell_length_b                   40.6271(3)
_cell_length_c                   15.0552(1)
_cell_angle_alpha                90
_cell_angle_beta                 103.388(1)
_cell_angle_gamma                90
_cell_volume                     4866.49(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39251
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.1500
_cell_measurement_theta_min      2.1680
_exptl_absorpt_coefficient_mu    5.909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       plate
_exptl_crystal_F_000             2117.788
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            74278
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9974
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         68.29
_diffrn_reflns_theta_min         2.17
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00 -18.00   0.50    3.00    --  -41.66 136.00 -68.00  160
  2  ω    -95.00 -16.00   0.50    3.00    --  -41.66 132.00 113.00  158
  3  ω     16.00  97.00   0.50    3.00    --   43.22-132.00  44.00  162
  4  ω     18.00  99.00   0.50    3.00    --   43.22-136.00-132.00  162
  5  ω   -120.00 -27.00   0.50   14.00    --  -94.09 136.00 -68.00  186
  6  ω   -118.00 -27.00   0.50   14.00    --  -94.09 132.00 113.00  182
  7  ω   -161.00 -65.00   0.50   14.00    --  -94.09-136.00-132.00  192
  8  ω   -161.00 -68.00   0.50   14.00    --  -94.09-132.00  44.00  186
  9  ω     29.00 121.00   0.50   14.00    --   95.65-136.00-132.00  184
 10  ω     29.00 117.00   0.50   14.00    --   95.65-132.00  44.00  176
 11  ω     66.00 162.00   0.50   14.00    --   95.65 136.00 -68.00  192
 12  ω     68.00 162.00   0.50   14.00    --   95.65 132.00 113.00  188
 13  ω    -37.00  25.00   0.50    3.00    --  -41.66  32.00 -90.00  124
 14  ω    -37.00  25.00   0.50    3.00    --  -41.66  32.00 -30.00  124
 15  ω    -25.00  33.00   0.50    3.00    --  -41.66  11.00-120.00  116
 16  ω    -25.00  33.00   0.50    3.00    --  -41.66  11.00-150.00  116
 17  ω    -25.00  33.00   0.50    3.00    --  -41.66  11.00 120.00  116
 18  ω   -112.00 -29.00   0.50    3.00    --  -41.66 -21.00 -60.00  166
 19  ω    -37.00  25.00   0.50    3.00    --  -41.66  32.00 150.00  124
 20  ω     64.00 110.00   0.50    3.00    --   43.22 138.00 150.00   92
 21  ω     28.00 109.00   0.50    3.00    --   43.22  43.00   0.00  162
 22  ω     64.00 110.00   0.50    3.00    --   43.22 138.00-180.00   92
 23  ω    -23.00  37.00   0.50    3.00    --   43.22 -32.00-120.00  120
 24  ω    -26.00  73.00   0.50    3.00    --   43.22 -89.00  90.00  198
 25  ω     -1.00  25.00   0.50    3.00    --   43.22 -21.00  30.00   52
 26  ω    -24.00  73.00   0.50    3.00    --   43.22 -89.00 150.00  194
 27  ω    -31.00  25.00   0.50    3.00    --   43.22 -11.00-180.00  112
 28  ω    -22.00  68.00   0.50    3.00    --   43.22 -77.00   0.00  180
 29  ω     13.00  45.00   0.50    3.00    --   43.22 -43.00-180.00   64
 30  ω     65.00 108.00   0.50    3.00    --   43.22 138.00  30.00   86
 31  ω     26.00  96.00   0.50    3.00    --   43.22-138.00   0.00  140
 32  ω    -76.00 -28.00   0.50   14.00    --  -94.09 145.00-150.00   96
 33  ω   -127.00 -99.00   0.50   14.00    --  -94.09 145.00-150.00   56
 34  ω   -159.00-126.00   0.50   14.00    --  -94.09 -42.00-120.00   66
 35  ω    -57.00 -28.00   0.50   14.00    --  -94.09  50.00-180.00   58
 36  ω    -56.00 -30.00   0.50   14.00    --  -94.09  50.00 -90.00   52
 37  ω   -134.00 -95.00   0.50   14.00    --  -94.09-117.00   0.00   78
 38  ω    -80.00 -30.00   0.50   14.00    --  -94.09  68.00 -30.00  100
 39  ω    -68.00 -28.00   0.50   14.00    --  -94.09  59.00 -90.00   80
 40  ω   -120.00 -60.00   0.50   14.00    --  -94.09-145.00 -60.00  120
 41  ω    -56.00 -30.00   0.50   14.00    --  -94.09  50.00 150.00   52
 42  ω    -95.00 -29.00   0.50   14.00    --  -94.09 117.00 -60.00  132
 43  ω   -158.00 -78.00   0.50   14.00    --  -94.09-117.00  60.00  160
 44  ω   -163.00 -91.00   0.50   14.00    --  -94.09 -86.00 150.00  144
 45  ω    -54.00 -28.00   0.50   14.00    --  -94.09  50.00 120.00   52
 46  ω   -122.00 -96.00   0.50   14.00    --  -94.09 -42.00-120.00   52
 47  ω   -155.00-129.00   0.50   14.00    --  -94.09-145.00 -60.00   52
 48  ω   -127.00 -74.00   0.50   14.00    --  -94.09 145.00 -60.00  106
 49  ω     29.00  62.00   0.50   14.00    --   95.65-145.00-180.00   66
 50  ω    122.00 147.00   0.50   14.00    --   95.65  96.00  90.00   50
 51  ω     84.00 111.00   0.50   14.00    --   95.65  96.00  90.00   54
 52  ω     28.00  63.00   0.50   14.00    --   95.65 -59.00   0.00   70
 53  ω     49.00  99.00   0.50   14.00    --   95.65-145.00 -30.00  100
 54  ω     27.00 103.00   0.50   14.00    --   95.65 -96.00  30.00  152
 55  ω     71.00 162.00   0.50   14.00    --   95.65  77.00 -60.00  182
 56  ω     86.00 159.00   0.50   14.00    --   95.65 117.00-150.00  146
 57  ω     47.00 105.00   0.50   14.00    --   95.65 -96.00-180.00  116
 58  ω     30.00  55.00   0.50   14.00    --   95.65 -50.00-150.00   50
 59  ω    100.00 162.00   0.50   14.00    --   95.65  59.00 150.00  124
 60  ω     31.00  57.00   0.50   14.00    --   95.65 -50.00 -90.00   52
 61  ω     31.00 122.00   0.50   14.00    --   95.65 -86.00-150.00  182
 62  ω     67.00 104.00   0.50   14.00    --   95.65 -77.00  60.00   74
 63  ω     55.00  80.00   0.50   14.00    --   95.65 -77.00 120.00   50
 64  ω     75.00 126.00   0.50   14.00    --   95.65-145.00-180.00  102
 65  ω     79.00 168.00   0.50   14.00    --   95.65  17.00 120.00  178
 66  ω     32.00  59.00   0.50   14.00    --   95.65 -59.00  30.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -9
_reflns_limit_k_max              48
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              -6
_reflns_number_gt                8087
_reflns_number_total             8888
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.6981
_refine_diff_density_min         -0.3345
_refine_diff_density_rms         0.0507
_refine_ls_d_res_high            0.8298
_refine_ls_d_res_low             20.3136
_refine_ls_goodness_of_fit_ref   1.0439
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    90
_refine_ls_number_parameters     615
_refine_ls_number_reflns         8888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.0439
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+2.2311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1085
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C15(H15), C34(H34), C39(H39)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b), C2(H2a,H2b), C14(H14a,H14b), C11(H11a,H11b), C23(H23a,H23b),
 C12(H12a,H12b), C35(H35a,H35b), C38(H38a,H38b), C26(H26a,H26b), C47(H47a,H47b),
  C37(H37a,H37b), C36(H36a,H36b)
2.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C7(H7), C20(H20), C9(H9), C6(H6), C16(H16), C5(H5), C19(H19),
 C18(H18), C4(H4), C40(H40), C42(H42), C44(H44), C31(H31), C29(H29), C30(H30),
 C28(H28), C45(H45), C43(H43), C33(H33)
2.d Idealised Me refined as rotating group:
 C49(H49a,H49b,H49c)
2.e Idealised tetrahedral OH refined as rotating group:
 O13(H13)
;
_atom_sites_solution_primary     dual
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Co1 Co 0.26635(4) 1.234002(8) 0.07522(2) 0.04045(10) Uani 1.000000 .
O5 O 0.6657(3) 1.17930(6) 0.20363(12) 0.0796(6) Uani 1.000000 .
O2 O 0.42968(19) 1.20713(4) -0.00698(9) 0.0455(3) Uani 1.000000 .
O6 O -0.0903(2) 1.16176(5) 0.01951(13) 0.0658(5) Uani 1.000000 .
O4 O 0.1003(2) 1.20026(4) 0.01636(11) 0.0515(4) Uani 1.000000 .
O3 O 0.1183(2) 1.21696(4) 0.18380(10) 0.0525(4) Uani 1.000000 .
O1 O 0.4630(2) 1.21645(4) 0.16599(10) 0.0539(4) Uani 1.000000 .
N2 N 0.2396(2) 1.27741(5) 0.14298(12) 0.0462(4) Uani 1.000000 .
N1 N 0.2505(2) 1.26588(4) -0.03342(12) 0.0449(4) Uani 1.000000 .
C3 C 0.3858(3) 1.20231(6) -0.09946(14) 0.0436(5) Uani 1.000000 .
C21 C 0.1418(4) 1.20431(7) 0.34323(17) 0.0598(6) Uani 1.000000 .
H21 H 0.0942(4) 1.18362(7) 0.32923(17) 0.0718(8) Uiso 1.000000 R
C22 C 0.1638(3) 1.22503(6) 0.27415(15) 0.0457(5) Uani 1.000000 .
C7 C 0.2501(4) 1.22359(7) -0.24621(17) 0.0636(7) Uani 1.000000 .
H7 H 0.1898(4) 1.24012(7) -0.28231(17) 0.0764(8) Uiso 1.000000 R
C24 C 0.0142(3) 1.18242(6) 0.05676(16) 0.0478(5) Uani 1.000000 .
C8 C 0.2941(3) 1.22769(6) -0.15150(15) 0.0467(5) Uani 1.000000 .
C20 C 0.1906(4) 1.21439(7) 0.43318(18) 0.0649(7) Uani 1.000000 .
H20 H 0.1758(4) 1.20031(7) 0.47938(18) 0.0779(8) Uiso 1.000000 R
C9 C 0.2449(3) 1.25856(6) -0.11668(15) 0.0494(5) Uani 1.000000 .
H9 H 0.2049(3) 1.27482(6) -0.15970(15) 0.0593(6) Uiso 1.000000 R
C6 C 0.2935(4) 1.19580(8) -0.28745(17) 0.0723(8) Uani 1.000000 .
H6 H 0.2622(4) 1.19360(8) -0.35061(17) 0.0868(10) Uiso 1.000000 R
C13 C 0.2303(5) 1.36716(7) 0.0538(2) 0.0787(9) Uani 1.000000 .
H13a H 0.1769(5) 1.38702(7) 0.0690(2) 0.0944(11) Uiso 1.000000 R
H13b H 0.3504(5) 1.37109(7) 0.0663(2) 0.0944(11) Uiso 1.000000 R
C17 C 0.2318(3) 1.25659(6) 0.29471(15) 0.0459(5) Uani 1.000000 .
C2 C 0.5287(3) 1.18254(6) 0.04936(15) 0.0491(5) Uani 1.000000 .
H2a H 0.4709(3) 1.16152(6) 0.04076(15) 0.0589(6) Uiso 1.000000 R
H2b H 0.6361(3) 1.18005(6) 0.03311(15) 0.0589(6) Uiso 1.000000 R
C10 C 0.1917(3) 1.29903(6) -0.01213(15) 0.0495(5) Uani 1.000000 .
H10 H 0.0694(3) 1.29790(6) -0.02054(15) 0.0593(6) Uiso 1.000000 R
C16 C 0.2515(3) 1.28145(6) 0.22849(15) 0.0496(5) Uani 1.000000 .
H16 H 0.2754(3) 1.30268(6) 0.25083(15) 0.0595(6) Uiso 1.000000 R
C5 C 0.3837(4) 1.17121(7) -0.23495(18) 0.0661(7) Uani 1.000000 .
H5 H 0.4133(4) 1.15237(7) -0.26266(18) 0.0794(9) Uiso 1.000000 R
C19 C 0.2603(4) 1.24470(7) 0.45520(17) 0.0623(7) Uani 1.000000 .
H19 H 0.2952(4) 1.25111(7) 0.51595(17) 0.0747(8) Uiso 1.000000 R
C14 C 0.1952(4) 1.33897(6) 0.11342(19) 0.0669(8) Uani 1.000000 .
H14a H 0.0748(4) 1.33679(6) 0.10654(19) 0.0803(9) Uiso 1.000000 R
H14b H 0.2450(4) 1.34395(6) 0.17693(19) 0.0803(9) Uiso 1.000000 R
C11 C 0.2297(4) 1.32695(6) -0.07231(18) 0.0679(8) Uani 1.000000 .
H11a H 0.1759(4) 1.32239(6) -0.13556(18) 0.0815(9) Uiso 1.000000 R
H11b H 0.3500(4) 1.32814(6) -0.06719(18) 0.0815(9) Uiso 1.000000 R
C15 C 0.2662(3) 1.30653(6) 0.08798(16) 0.0503(5) Uani 1.000000 .
H15 H 0.3876(3) 1.30938(6) 0.09563(16) 0.0603(6) Uiso 1.000000 R
C1 C 0.5555(3) 1.19345(6) 0.14801(15) 0.0516(5) Uani 1.000000 .
C23 C 0.0392(3) 1.18600(6) 0.15854(17) 0.0535(6) Uani 1.000000 .
H23a H 0.1093(3) 1.16829(6) 0.18960(17) 0.0642(7) Uiso 1.000000 R
H23b H -0.0682(3) 1.18513(6) 0.17539(17) 0.0642(7) Uiso 1.000000 R
C12 C 0.1673(5) 1.35994(7) -0.0446(2) 0.0798(9) Uani 1.000000 .
H12a H 0.2031(5) 1.37732(7) -0.0800(2) 0.0958(11) Uiso 1.000000 R
H12b H 0.0454(5) 1.35983(7) -0.0590(2) 0.0958(11) Uiso 1.000000 R
C18 C 0.2783(3) 1.26566(6) 0.38611(16) 0.0559(6) Uani 1.000000 .
H18 H 0.3229(3) 1.28654(6) 0.40112(16) 0.0670(7) Uiso 1.000000 R
C4 C 0.4301(3) 1.17450(6) -0.14123(16) 0.0554(6) Uani 1.000000 .
H4 H 0.4917(3) 1.15792(6) -0.10600(16) 0.0665(7) Uiso 1.000000 R
Co1A Co 0.27122(5) 1.476620(9) 0.28175(2) 0.04480(11) Uani 1.000000 .
O4A O 0.0900(2) 1.45153(4) 0.19520(12) 0.0628(5) Uani 1.000000 .
O2A O 0.4194(2) 1.46828(5) 0.17308(12) 0.0683(5) Uani 1.000000 .
O5A O 0.7552(3) 1.44446(7) 0.34515(15) 0.0939(8) Uani 1.000000 .
O3A O 0.1773(2) 1.43989(4) 0.36681(10) 0.0512(4) Uani 1.000000 .
O6A O -0.0682(3) 1.40654(5) 0.16504(13) 0.0756(6) Uani 1.000000 .
O1A O 0.5021(2) 1.46282(4) 0.34658(11) 0.0558(4) Uani 1.000000 .
N1A N 0.2266(3) 1.52031(5) 0.20773(14) 0.0542(5) Uani 1.000000 .
N2A N 0.2401(3) 1.50770(5) 0.38646(14) 0.0504(5) Uani 1.000000 .
C40 C 0.2083(3) 1.52393(6) 0.12150(18) 0.0587(6) Uani 1.000000 .
H40 H 0.1626(3) 1.54383(6) 0.09701(18) 0.0705(8) Uiso 1.000000 R
C35 C 0.2183(4) 1.56865(6) 0.4231(2) 0.0680(7) Uani 1.000000 .
H35a H 0.1041(4) 1.56535(6) 0.4293(2) 0.0815(9) Uiso 1.000000 R
H35b H 0.2929(4) 1.56664(6) 0.4831(2) 0.0815(9) Uiso 1.000000 R
C38 C 0.1866(5) 1.58162(7) 0.2273(2) 0.0770(9) Uani 1.000000 .
H38a H 0.1138(5) 1.58407(7) 0.1668(2) 0.0923(10) Uiso 1.000000 R
H38b H 0.3016(5) 1.58520(7) 0.2227(2) 0.0923(10) Uiso 1.000000 R
C42 C 0.1884(3) 1.50661(7) -0.03542(18) 0.0625(7) Uani 1.000000 .
H42 H 0.1200(3) 1.52487(7) -0.05323(18) 0.0750(8) Uiso 1.000000 R
C44 C 0.3296(5) 1.45983(10) -0.0755(2) 0.0824(9) Uani 1.000000 .
H44 H 0.3555(5) 1.44613(10) -0.1198(2) 0.0989(11) Uiso 1.000000 R
C31 C 0.2600(3) 1.46643(7) 0.60284(18) 0.0590(6) Uani 1.000000 .
H31 H 0.2707(3) 1.48588(7) 0.63627(18) 0.0707(7) Uiso 1.000000 R
C29 C 0.2538(3) 1.40773(7) 0.60005(18) 0.0619(7) Uani 1.000000 .
H29 H 0.2628(3) 1.38767(7) 0.63056(18) 0.0743(8) Uiso 1.000000 R
C27 C 0.2112(3) 1.43830(6) 0.45989(15) 0.0450(5) Uani 1.000000 .
C26 C 0.0837(3) 1.41362(5) 0.31507(16) 0.0476(5) Uani 1.000000 .
H26a H 0.1530(3) 1.39405(5) 0.31923(16) 0.0571(6) Uiso 1.000000 R
H26b H -0.0140(3) 1.40842(5) 0.33865(16) 0.0571(6) Uiso 1.000000 R
C25 C 0.0299(3) 1.42479(6) 0.21734(16) 0.0521(5) Uani 1.000000 .
C30 C 0.2708(4) 1.43686(7) 0.64843(18) 0.0642(7) Uani 1.000000 .
H30 H 0.2894(4) 1.43652(7) 0.71175(18) 0.0771(8) Uiso 1.000000 R
C47 C 0.5608(3) 1.44775(7) 0.20409(18) 0.0596(6) Uani 1.000000 .
H47a H 0.5321(3) 1.42498(7) 0.18835(18) 0.0715(8) Uiso 1.000000 R
H47b H 0.6518(3) 1.45421(7) 0.17639(18) 0.0715(8) Uiso 1.000000 R
C34 C 0.2617(4) 1.54255(6) 0.3606(2) 0.0626(7) Uani 1.000000 .
H34 H 0.3812(4) 1.54536(6) 0.3617(2) 0.0751(8) Uiso 1.000000 R
C41 C 0.2508(3) 1.50043(6) 0.05756(16) 0.0532(6) Uani 1.000000 .
C28 C 0.2234(3) 1.40860(6) 0.50602(17) 0.0548(6) Uani 1.000000 .
H28 H 0.2109(3) 1.38900(6) 0.47324(17) 0.0658(7) Uiso 1.000000 R
C37 C 0.1386(5) 1.60718(8) 0.2926(3) 0.0926(11) Uani 1.000000 .
H37a H 0.1574(5) 1.62913(8) 0.2716(3) 0.1111(13) Uiso 1.000000 R
H37b H 0.0199(5) 1.60509(8) 0.2912(3) 0.1111(13) Uiso 1.000000 R
C39 C 0.1684(4) 1.54679(6) 0.2633(2) 0.0666(7) Uani 1.000000 .
H39 H 0.0489(4) 1.54305(6) 0.2603(2) 0.0799(9) Uiso 1.000000 R
C45 C 0.3963(4) 1.45329(8) 0.0157(2) 0.0740(8) Uani 1.000000 .
H45 H 0.4683(4) 1.43549(8) 0.0325(2) 0.0888(10) Uiso 1.000000 R
C48 C 0.6125(3) 1.45185(7) 0.30695(18) 0.0572(6) Uani 1.000000 .
C43 C 0.2257(4) 1.48627(9) -0.10146(19) 0.0728(8) Uani 1.000000 .
H43 H 0.1806(4) 1.49049(9) -0.16298(19) 0.0874(10) Uiso 1.000000 R
C36 C 0.2348(6) 1.60308(7) 0.3853(3) 0.0946(11) Uani 1.000000 .
H36a H 0.1974(6) 1.61914(7) 0.4240(3) 0.1135(14) Uiso 1.000000 R
H36b H 0.3523(6) 1.60740(7) 0.3875(3) 0.1135(14) Uiso 1.000000 R
C46 C 0.3564(3) 1.47308(7) 0.08153(17) 0.0573(6) Uani 1.000000 .
C33 C 0.2346(3) 1.50099(6) 0.46861(17) 0.0523(6) Uani 1.000000 .
H33 H 0.2308(3) 1.51874(6) 0.50710(17) 0.0628(7) Uiso 1.000000 R
C32 C 0.2336(3) 1.46814(6) 0.50793(16) 0.0472(5) Uani 1.000000 .
O13 O 0.3734(3) 1.35297(6) 0.34171(15) 0.0829(6) Uani 1.000000 .
H13 H 0.383(2) 1.3462(10) 0.3940(8) 0.1243(9) Uiso 1.000000 GR
C49 C 0.5169(7) 1.36819(16) 0.3353(4) 0.156(2) Uani 1.000000 .
H49a H 0.578(3) 1.3746(12) 0.3951(6) 0.234(4) Uiso 1.000000 GR
H49b H 0.584(3) 1.3534(5) 0.309(3) 0.234(4) Uiso 1.000000 GR
H49c H 0.4903(7) 1.3874(7) 0.298(3) 0.234(4) Uiso 1.000000 GR


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.2963(15) . ?
Co1 O4 1.9879(16) . ?
Co1 O3 2.3525(15) . ?
Co1 O1 1.9861(17) . ?
Co1 N2 2.0739(19) . ?
Co1 N1 2.0667(19) . ?
O5 C1 1.223(3) . ?
O2 C3 1.369(2) . ?
O2 C2 1.434(3) . ?
O6 C24 1.236(3) . ?
O4 C24 1.261(3) . ?
O3 C22 1.365(3) . ?
O3 C23 1.425(3) . ?
O1 C1 1.270(3) . ?
N2 C16 1.279(3) . ?
N2 C15 1.489(3) . ?
N1 C9 1.279(3) . ?
N1 C10 1.490(3) . ?
C3 C8 1.403(3) . ?
C3 C4 1.382(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(3) . ?
C21 C20 1.382(4) . ?
C22 C17 1.403(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.397(3) . ?
C7 C6 1.375(4) . ?
C24 C23 1.505(3) . ?
C8 C9 1.451(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.365(4) . ?
C9 H9 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.377(4) . ?
C13 H13a 0.9700 . ?
C13 H13b 0.9700 . ?
C13 C14 1.523(4) . ?
C13 C12 1.479(4) . ?
C17 C16 1.454(3) . ?
C17 C18 1.390(3) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C2 C1 1.516(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.528(3) . ?
C10 C15 1.520(3) . ?
C16 H16 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.380(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.378(4) . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C14 C15 1.524(3) . ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
C11 C12 1.526(4) . ?
C15 H15 0.9800 . ?
C23 H23a 0.9700 . ?
C23 H23b 0.9700 . ?
C12 H12a 0.9700 . ?
C12 H12b 0.9700 . ?
C18 H18 0.9300 . ?
C4 H4 0.9300 . ?
Co1A O4A 2.0099(18) . ?
Co1A O2A 2.2755(18) . ?
Co1A O3A 2.2164(16) . ?
Co1A O1A 1.9946(17) . ?
Co1A N1A 2.083(2) . ?
Co1A N2A 2.081(2) . ?
O4A C25 1.268(3) . ?
O2A C47 1.414(3) . ?
O2A C46 1.369(3) . ?
O5A C48 1.213(3) . ?
O3A C27 1.366(3) . ?
O3A C26 1.434(3) . ?
O6A C25 1.233(3) . ?
O1A C48 1.273(3) . ?
N1A C40 1.280(3) . ?
N1A C39 1.506(3) . ?
N2A C34 1.490(3) . ?
N2A C33 1.277(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.454(4) . ?
C35 H35a 0.9700 . ?
C35 H35b 0.9700 . ?
C35 C34 1.513(4) . ?
C35 C36 1.527(4) . ?
C38 H38a 0.9700 . ?
C38 H38b 0.9700 . ?
C38 C37 1.542(5) . ?
C38 C39 1.535(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.397(3) . ?
C42 C43 1.380(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.381(4) . ?
C44 C43 1.369(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.376(4) . ?
C31 C32 1.396(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(4) . ?
C29 C28 1.380(4) . ?
C27 C28 1.384(3) . ?
C27 C32 1.402(3) . ?
C26 H26a 0.9700 . ?
C26 H26b 0.9700 . ?
C26 C25 1.505(3) . ?
C30 H30 0.9300 . ?
C47 H47a 0.9700 . ?
C47 H47b 0.9700 . ?
C47 C48 1.517(4) . ?
C34 H34 0.9800 . ?
C34 C39 1.497(4) . ?
C41 C46 1.402(4) . ?
C28 H28 0.9300 . ?
C37 H37a 0.9700 . ?
C37 H37b 0.9700 . ?
C37 C36 1.445(5) . ?
C39 H39 0.9800 . ?
C45 H45 0.9300 . ?
C45 C46 1.373(4) . ?
C43 H43 0.9300 . ?
C36 H36a 0.9700 . ?
C36 H36b 0.9700 . ?
C33 H33 0.9300 . ?
C33 C32 1.461(3) . ?
O13 H13 0.8200 . ?
O13 C49 1.349(5) . ?
C49 H49a 0.9600 . ?
C49 H49b 0.9600 . ?
C49 H49c 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
O4 Co1 O2 81.64(6) . . ?
O3 Co1 O2 133.77(6) . . ?
O3 Co1 O4 72.44(6) . . ?
O1 Co1 O2 73.78(6) . . ?
O1 Co1 O4 114.83(7) . . ?
O1 Co1 O3 83.19(7) . . ?
N2 Co1 O2 144.10(7) . . ?
N2 Co1 O4 131.81(7) . . ?
N2 Co1 O3 77.21(6) . . ?
N2 Co1 O1 97.33(7) . . ?
N1 Co1 O2 79.00(6) . . ?
N1 Co1 O4 99.68(7) . . ?
N1 Co1 O3 141.83(7) . . ?
N1 Co1 O1 131.45(8) . . ?
N1 Co1 N2 82.07(7) . . ?
C3 O2 Co1 124.59(13) . . ?
C2 O2 Co1 109.38(12) . . ?
C2 O2 C3 118.76(17) . . ?
C24 O4 Co1 125.57(15) . . ?
C22 O3 Co1 123.82(13) . . ?
C23 O3 Co1 110.44(13) . . ?
C23 O3 C22 118.69(17) . . ?
C1 O1 Co1 123.01(14) . . ?
C16 N2 Co1 127.76(16) . . ?
C15 N2 Co1 110.89(13) . . ?
C15 N2 C16 118.09(19) . . ?
C9 N1 Co1 127.69(16) . . ?
C10 N1 Co1 111.14(13) . . ?
C10 N1 C9 118.76(19) . . ?
C8 C3 O2 116.30(19) . . ?
C4 C3 O2 123.0(2) . . ?
C4 C3 C8 120.6(2) . . ?
C22 C21 H21 120.05(15) . . ?
C20 C21 H21 120.05(16) . . ?
C20 C21 C22 119.9(2) . . ?
C21 C22 O3 123.4(2) . . ?
C17 C22 O3 116.23(19) . . ?
C17 C22 C21 120.3(2) . . ?
C8 C7 H7 119.12(15) . . ?
C6 C7 H7 119.12(15) . . ?
C6 C7 C8 121.8(2) . . ?
O4 C24 O6 125.2(2) . . ?
C23 C24 O6 116.4(2) . . ?
C23 C24 O4 118.4(2) . . ?
C7 C8 C3 117.4(2) . . ?
C9 C8 C3 126.2(2) . . ?
C9 C8 C7 116.4(2) . . ?
H20 C20 C21 119.51(16) . . ?
C19 C20 C21 121.0(2) . . ?
C19 C20 H20 119.51(15) . . ?
C8 C9 N1 127.2(2) . . ?
H9 C9 N1 116.38(13) . . ?
H9 C9 C8 116.38(13) . . ?
H6 C6 C7 120.11(15) . . ?
C5 C6 C7 119.8(2) . . ?
C5 C6 H6 120.11(15) . . ?
H13b C13 H13a 107.9 . . ?
C14 C13 H13a 109.26(15) . . ?
C14 C13 H13b 109.3(2) . . ?
C12 C13 H13a 109.26(17) . . ?
C12 C13 H13b 109.3(2) . . ?
C12 C13 C14 111.8(3) . . ?
C16 C17 C22 125.8(2) . . ?
C18 C17 C22 117.7(2) . . ?
C18 C17 C16 116.5(2) . . ?
H2a C2 O2 110.10(12) . . ?
H2b C2 O2 110.10(12) . . ?
H2b C2 H2a 108.4 . . ?
C1 C2 O2 108.02(18) . . ?
C1 C2 H2a 110.10(14) . . ?
C1 C2 H2b 110.10(13) . . ?
H10 C10 N1 107.48(12) . . ?
C11 C10 N1 115.05(19) . . ?
C11 C10 H10 107.48(16) . . ?
C15 C10 N1 108.62(18) . . ?
C15 C10 H10 107.48(13) . . ?
C15 C10 C11 110.4(2) . . ?
C17 C16 N2 127.3(2) . . ?
H16 C16 N2 116.35(13) . . ?
H16 C16 C17 116.35(13) . . ?
H5 C5 C6 119.98(15) . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 119.98(16) . . ?
H19 C19 C20 120.48(15) . . ?
C18 C19 C20 119.0(2) . . ?
C18 C19 H19 120.48(16) . . ?
H14a C14 C13 109.3(2) . . ?
H14b C14 C13 109.32(17) . . ?
H14b C14 H14a 108.0 . . ?
C15 C14 C13 111.5(2) . . ?
C15 C14 H14a 109.32(16) . . ?
C15 C14 H14b 109.32(15) . . ?
H11a C11 C10 109.38(15) . . ?
H11b C11 C10 109.38(16) . . ?
H11b C11 H11a 108.0 . . ?
C12 C11 C10 111.3(2) . . ?
C12 C11 H11a 109.38(17) . . ?
C12 C11 H11b 109.4(2) . . ?
C10 C15 N2 108.41(18) . . ?
C14 C15 N2 115.74(19) . . ?
C14 C15 C10 109.5(2) . . ?
H15 C15 N2 107.63(13) . . ?
H15 C15 C10 107.63(13) . . ?
H15 C15 C14 107.63(16) . . ?
O1 C1 O5 125.5(2) . . ?
C2 C1 O5 116.7(2) . . ?
C2 C1 O1 117.8(2) . . ?
C24 C23 O3 107.65(18) . . ?
H23a C23 O3 110.18(13) . . ?
H23a C23 C24 110.18(13) . . ?
H23b C23 O3 110.18(13) . . ?
H23b C23 C24 110.18(13) . . ?
H23b C23 H23a 108.5 . . ?
C11 C12 C13 112.8(3) . . ?
H12a C12 C13 109.04(18) . . ?
H12a C12 C11 109.04(16) . . ?
H12b C12 C13 109.0(2) . . ?
H12b C12 C11 109.0(2) . . ?
H12b C12 H12a 107.8 . . ?
C19 C18 C17 122.1(2) . . ?
H18 C18 C17 118.97(15) . . ?
H18 C18 C19 118.97(16) . . ?
C5 C4 C3 120.4(2) . . ?
H4 C4 C3 119.82(14) . . ?
H4 C4 C5 119.82(16) . . ?
O2A Co1A O4A 83.91(8) . . ?
O3A Co1A O4A 74.38(6) . . ?
O3A Co1A O2A 128.95(7) . . ?
O1A Co1A O4A 130.33(8) . . ?
O1A Co1A O2A 73.06(7) . . ?
O1A Co1A O3A 86.77(7) . . ?
N1A Co1A O4A 94.23(8) . . ?
N1A Co1A O2A 78.39(8) . . ?
N1A Co1A O3A 147.32(8) . . ?
N1A Co1A O1A 122.01(8) . . ?
N2A Co1A O4A 126.71(8) . . ?
N2A Co1A O2A 144.49(8) . . ?
N2A Co1A O3A 81.45(7) . . ?
N2A Co1A O1A 93.88(7) . . ?
N2A Co1A N1A 81.45(8) . . ?
C25 O4A Co1A 122.44(15) . . ?
C47 O2A Co1A 112.41(15) . . ?
C46 O2A Co1A 124.31(16) . . ?
C46 O2A C47 120.3(2) . . ?
C27 O3A Co1A 127.55(13) . . ?
C26 O3A Co1A 113.59(13) . . ?
C26 O3A C27 118.58(17) . . ?
C48 O1A Co1A 124.28(16) . . ?
C40 N1A Co1A 127.26(18) . . ?
C39 N1A Co1A 110.51(16) . . ?
C39 N1A C40 120.2(2) . . ?
C34 N2A Co1A 109.63(16) . . ?
C33 N2A Co1A 129.94(16) . . ?
C33 N2A C34 119.3(2) . . ?
H40 C40 N1A 116.35(15) . . ?
C41 C40 N1A 127.3(2) . . ?
C41 C40 H40 116.35(14) . . ?
H35b C35 H35a 108.0 . . ?
C34 C35 H35a 109.46(17) . . ?
C34 C35 H35b 109.46(16) . . ?
C36 C35 H35a 109.5(2) . . ?
C36 C35 H35b 109.46(19) . . ?
C36 C35 C34 110.9(3) . . ?
H38b C38 H38a 108.2 . . ?
C37 C38 H38a 109.74(19) . . ?
C37 C38 H38b 109.7(2) . . ?
C39 C38 H38a 109.74(17) . . ?
C39 C38 H38b 109.74(18) . . ?
C39 C38 C37 109.6(3) . . ?
C41 C42 H42 119.21(17) . . ?
C43 C42 H42 119.21(18) . . ?
C43 C42 C41 121.6(3) . . ?
C45 C44 H44 119.7(2) . . ?
C43 C44 H44 119.66(18) . . ?
C43 C44 C45 120.7(3) . . ?
C30 C31 H31 118.98(16) . . ?
C32 C31 H31 118.98(15) . . ?
C32 C31 C30 122.0(2) . . ?
C30 C29 H29 120.27(16) . . ?
C28 C29 H29 120.27(16) . . ?
C28 C29 C30 119.5(2) . . ?
C28 C27 O3A 122.0(2) . . ?
C32 C27 O3A 117.4(2) . . ?
C32 C27 C28 120.6(2) . . ?
H26a C26 O3A 110.15(12) . . ?
H26b C26 O3A 110.15(12) . . ?
H26b C26 H26a 108.5 . . ?
C25 C26 O3A 107.76(18) . . ?
C25 C26 H26a 110.15(13) . . ?
C25 C26 H26b 110.15(13) . . ?
O6A C25 O4A 125.6(2) . . ?
C26 C25 O4A 118.2(2) . . ?
C26 C25 O6A 116.3(2) . . ?
C29 C30 C31 119.9(2) . . ?
H30 C30 C31 120.05(16) . . ?
H30 C30 C29 120.05(16) . . ?
H47a C47 O2A 110.41(15) . . ?
H47b C47 O2A 110.41(14) . . ?
H47b C47 H47a 108.6 . . ?
C48 C47 O2A 106.6(2) . . ?
C48 C47 H47a 110.41(15) . . ?
C48 C47 H47b 110.41(15) . . ?
C35 C34 N2A 116.4(2) . . ?
H34 C34 N2A 106.50(14) . . ?
H34 C34 C35 106.50(17) . . ?
C39 C34 N2A 107.5(2) . . ?
C39 C34 C35 112.8(2) . . ?
C39 C34 H34 106.50(17) . . ?
C42 C41 C40 117.2(2) . . ?
C46 C41 C40 125.3(2) . . ?
C46 C41 C42 117.4(2) . . ?
C27 C28 C29 120.8(2) . . ?
H28 C28 C29 119.60(16) . . ?
H28 C28 C27 119.60(14) . . ?
H37a C37 C38 109.19(18) . . ?
H37b C37 C38 109.2(2) . . ?
H37b C37 H37a 107.9 . . ?
C36 C37 C38 112.1(3) . . ?
C36 C37 H37a 109.2(2) . . ?
C36 C37 H37b 109.2(3) . . ?
C38 C39 N1A 113.2(2) . . ?
C34 C39 N1A 107.8(2) . . ?
C34 C39 C38 112.5(2) . . ?
H39 C39 N1A 107.69(15) . . ?
H39 C39 C38 107.69(18) . . ?
H39 C39 C34 107.69(17) . . ?
H45 C45 C44 120.0(2) . . ?
C46 C45 C44 120.0(3) . . ?
C46 C45 H45 120.00(17) . . ?
O1A C48 O5A 125.0(2) . . ?
C47 C48 O5A 117.8(2) . . ?
C47 C48 O1A 117.2(2) . . ?
C44 C43 C42 119.4(3) . . ?
H43 C43 C42 120.31(18) . . ?
H43 C43 C44 120.31(18) . . ?
C37 C36 C35 112.9(3) . . ?
H36a C36 C35 109.00(18) . . ?
H36a C36 C37 109.0(2) . . ?
H36b C36 C35 109.0(2) . . ?
H36b C36 C37 109.0(3) . . ?
H36b C36 H36a 107.8 . . ?
C41 C46 O2A 116.0(2) . . ?
C45 C46 O2A 123.1(3) . . ?
C45 C46 C41 120.9(2) . . ?
H33 C33 N2A 116.85(13) . . ?
C32 C33 N2A 126.3(2) . . ?
C32 C33 H33 116.85(13) . . ?
C27 C32 C31 117.1(2) . . ?
C33 C32 C31 116.5(2) . . ?
C33 C32 C27 126.4(2) . . ?
C49 O13 H13 109.5 . . ?
H49a C49 O13 109.5 . . ?
H49b C49 O13 109.5 . . ?
H49b C49 H49a 109.5 . . ?
H49c C49 O13 109.5 . . ?
H49c C49 H49a 109.5 . . ?
H49c C49 H49b 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C3 C8 35.25(17) . . . . ?
Co1 O2 C3 C4 -145.88(19) . . . . ?
Co1 O2 C2 C1 -26.99(13) . . . . ?
Co1 O4 C24 O6 179.09(19) . . . . ?
Co1 O4 C24 C23 -1.3(2) . . . . ?
Co1 O3 C22 C21 -145.78(19) . . . . ?
Co1 O3 C22 C17 35.98(18) . . . . ?
Co1 O3 C23 C24 -24.23(14) . . . . ?
Co1 O1 C1 O5 -171.3(2) . . . . ?
Co1 O1 C1 C2 9.03(19) . . . . ?
Co1 N2 C16 C17 -21.9(2) . . . . ?
Co1 N2 C15 C10 37.09(15) . . . . ?
Co1 N2 C15 C14 160.54(18) . . . . ?
Co1 N1 C9 C8 -18.5(2) . . . . ?
Co1 N1 C10 C11 160.74(18) . . . . ?
Co1 N1 C10 C15 36.38(15) . . . . ?
O5 C1 C2 O2 -164.8(2) . . . . ?
O2 C3 C8 C7 179.0(2) . . . . ?
O2 C3 C8 C9 1.3(3) . . . . ?
O2 C3 C4 C5 -179.3(3) . . . . ?
O2 C2 C1 O1 14.9(2) . . . . ?
O6 C24 C23 O3 -161.4(2) . . . . ?
O4 C24 C23 O3 18.9(2) . . . . ?
O3 C22 C21 C20 -179.7(3) . . . . ?
O3 C22 C17 C16 2.5(3) . . . . ?
O3 C22 C17 C18 179.5(2) . . . . ?
N2 C16 C17 C22 -13.4(3) . . . . ?
N2 C16 C17 C18 169.5(3) . . . . ?
N2 C15 C10 N1 -47.8(2) . . . . ?
N2 C15 C10 C11 -174.9(2) . . . . ?
N2 C15 C14 C13 179.5(3) . . . . ?
N1 C9 C8 C3 -12.7(3) . . . . ?
N1 C9 C8 C7 169.5(3) . . . . ?
N1 C10 C11 C12 -179.1(3) . . . . ?
N1 C10 C15 C14 -174.9(2) . . . . ?
C3 C8 C7 C6 0.3(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C21 C22 C17 C16 -175.8(2) . . . . ?
C21 C22 C17 C18 1.2(3) . . . . ?
C21 C20 C19 C18 1.5(3) . . . . ?
C22 C17 C18 C19 0.4(3) . . . . ?
C7 C6 C5 C4 -0.0(4) . . . . ?
C20 C19 C18 C17 -1.8(3) . . . . ?
C13 C14 C15 C10 -57.6(3) . . . . ?
C13 C12 C11 C10 53.2(3) . . . . ?
Co1A O4A C25 O6A -172.1(2) . . . . ?
Co1A O4A C25 C26 6.8(2) . . . . ?
Co1A O2A C47 C48 -26.90(17) . . . . ?
Co1A O2A C46 C41 38.8(2) . . . . ?
Co1A O2A C46 C45 -143.2(2) . . . . ?
Co1A O3A C27 C28 -146.30(19) . . . . ?
Co1A O3A C27 C32 33.65(18) . . . . ?
Co1A O3A C26 C25 -18.42(14) . . . . ?
Co1A O1A C48 O5A 177.3(2) . . . . ?
Co1A O1A C48 C47 -2.8(2) . . . . ?
Co1A N1A C40 C41 -15.1(3) . . . . ?
Co1A N1A C39 C38 161.7(2) . . . . ?
Co1A N1A C39 C34 36.61(17) . . . . ?
Co1A N2A C34 C35 171.40(18) . . . . ?
Co1A N2A C34 C39 43.76(18) . . . . ?
Co1A N2A C33 C32 -6.2(3) . . . . ?
O4A C25 C26 O3A 8.9(2) . . . . ?
O2A C47 C48 O5A -159.2(3) . . . . ?
O2A C47 C48 O1A 20.9(3) . . . . ?
O2A C46 C41 C40 1.7(3) . . . . ?
O2A C46 C41 C42 178.1(2) . . . . ?
O2A C46 C45 C44 -179.2(3) . . . . ?
O3A C27 C28 C29 -178.5(2) . . . . ?
O3A C27 C32 C31 176.9(2) . . . . ?
O3A C27 C32 C33 -4.0(3) . . . . ?
O3A C26 C25 O6A -172.1(2) . . . . ?
N1A C40 C41 C42 167.0(3) . . . . ?
N1A C40 C41 C46 -16.6(4) . . . . ?
N1A C39 C38 C37 -175.2(3) . . . . ?
N1A C39 C34 N2A -52.4(2) . . . . ?
N1A C39 C34 C35 177.9(2) . . . . ?
N2A C34 C35 C36 -176.2(3) . . . . ?
N2A C34 C39 C38 -177.9(2) . . . . ?
N2A C33 C32 C31 167.9(3) . . . . ?
N2A C33 C32 C27 -11.1(3) . . . . ?
C40 C41 C42 C43 178.1(2) . . . . ?
C40 C41 C46 C45 -176.4(3) . . . . ?
C35 C34 C39 C38 52.4(3) . . . . ?
C35 C36 C37 C38 -56.7(4) . . . . ?
C42 C41 C46 C45 0.1(3) . . . . ?
C42 C43 C44 C45 0.3(4) . . . . ?
C44 C45 C46 C41 -1.3(4) . . . . ?
C31 C30 C29 C28 -1.1(3) . . . . ?
C31 C32 C27 C28 -3.1(3) . . . . ?
C29 C28 C27 C32 1.6(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 84 electrons were 
found in a volume of 376Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH3OH] per Asymmetric Unit 
which account for 72 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 0.110 0.121 0.445 93.5 20.9 '1 CH3OH'
2 -0.390 0.379 -0.055 93.5 21.2 '1 CH3OH'
3 0.390 0.621 0.055 93.5 22.0 '1 CH3OH'
4 -0.110 0.879 0.555 93.5 22.3 '1 CH3OH'


_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
;
