# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_com
_database_code_depnum_ccdc_archive 'CCDC 2387756'
loop_
_audit_author_name
_audit_author_address
'Yong-Cong Ou'
;South China Normal University
China
;
_audit_update_record             
;
2024-09-30 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H20 Co N2 O7'
_chemical_formula_weight         447.30

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.5570(6)
_cell_length_b                   10.0876(7)
_cell_length_c                   10.4840(7)
_cell_angle_alpha                112.632(7)
_cell_angle_beta                 96.062(6)
_cell_angle_gamma                98.241(6)
_cell_volume                     908.86(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2369
_cell_measurement_theta_min      4.6385
_cell_measurement_theta_max      62.5089

_exptl_crystal_description       sheet
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             462
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    7.833
_shelx_estimated_absorpt_T_min   0.386
_shelx_estimated_absorpt_T_max   0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40945
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0855
_diffrn_reflns_number            4188
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.642
_diffrn_reflns_theta_max         62.573
_diffrn_reflns_theta_full        62.573
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             2779
_reflns_number_gt                2248
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0660P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2779
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.69092(5) 0.64505(5) 0.51805(5) 0.02843(18) Uani 1 1 d . . . . .
N1 N 0.6935(3) 0.4601(3) 0.3259(3) 0.0321(6) Uani 1 1 d . . . . .
N2 N 0.6939(3) -0.1650(3) -0.2926(3) 0.0327(6) Uani 1 1 d . . . . .
O1 O 0.7089(2) 0.5244(2) 0.6358(2) 0.0354(5) Uani 1 1 d . . . . .
O1W O 0.7273(4) 0.8332(3) 1.1704(3) 0.0773(10) Uani 1 1 d . . . . .
H1WA H 0.751108 0.830191 1.246181 0.093 Uiso 1 1 d R U . . .
H1WB H 0.799093 0.881056 1.163797 0.093 Uiso 1 1 d R U . . .
O2 O 0.5135(2) 0.3473(2) 0.5436(2) 0.0394(6) Uani 1 1 d . . . . .
O3 O 0.7049(3) 0.5695(3) 0.9586(3) 0.0552(7) Uani 1 1 d . . . . .
H3O H 0.706697 0.660650 1.034320 0.066 Uiso 1 1 d R U . . .
O4 O 0.9283(3) 0.6597(3) 0.9504(3) 0.0607(8) Uani 1 1 d . . . . .
O5 O 1.0784(2) 0.2975(3) 0.4659(2) 0.0403(6) Uani 1 1 d . . . . .
O6 O 1.2100(2) 0.2282(2) 0.6034(3) 0.0444(6) Uani 1 1 d . . . . .
C1 C 0.6850(3) 0.3245(4) 0.7086(3) 0.0341(8) Uani 1 1 d . . . . .
H1A H 0.612396 0.316309 0.765940 0.041 Uiso 1 1 calc R U . . .
C2 C 0.8294(3) 0.4035(4) 0.8104(3) 0.0352(8) Uani 1 1 d . . . . .
H2B H 0.843605 0.348414 0.868377 0.042 Uiso 1 1 calc R U . . .
C3 C 0.9569(3) 0.3986(4) 0.7346(3) 0.0368(8) Uani 1 1 d . . . . .
H3A H 1.044708 0.442480 0.803460 0.044 Uiso 1 1 calc R U . . .
H3B H 0.949864 0.456432 0.679506 0.044 Uiso 1 1 calc R U . . .
C4 C 0.9649(4) 0.2405(4) 0.6368(4) 0.0364(8) Uani 1 1 d . . . . .
H4A H 0.984157 0.186231 0.694582 0.044 Uiso 1 1 calc R U . . .
C5 C 0.8227(4) 0.1627(4) 0.5361(4) 0.0411(9) Uani 1 1 d . . . . .
H5A H 0.807817 0.209090 0.471498 0.049 Uiso 1 1 calc R U . . .
H5B H 0.826987 0.061375 0.481668 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6968(4) 0.1676(4) 0.6143(4) 0.0402(8) Uani 1 1 d . . . . .
H6A H 0.707194 0.112563 0.671639 0.048 Uiso 1 1 calc R U . . .
H6B H 0.608498 0.120379 0.546517 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6329(3) 0.4065(4) 0.6229(3) 0.0312(7) Uani 1 1 d . . . . .
C8 C 0.8278(4) 0.5580(4) 0.9106(4) 0.0418(9) Uani 1 1 d . . . . .
C9 C 1.0910(4) 0.2517(3) 0.5622(4) 0.0364(8) Uani 1 1 d . . . . .
C10 C 0.7874(4) 0.3736(3) 0.3233(3) 0.0337(8) Uani 1 1 d . . . . .
H10A H 0.850664 0.395265 0.405632 0.040 Uiso 1 1 calc R U . . .
C11 C 0.7957(4) 0.2538(4) 0.2048(3) 0.0356(8) Uani 1 1 d . . . . .
H11A H 0.863360 0.196990 0.208098 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7020(3) 0.2184(3) 0.0803(3) 0.0318(7) Uani 1 1 d . . . . .
C13 C 0.6079(4) 0.3110(4) 0.0823(3) 0.0373(8) Uani 1 1 d . . . . .
H13A H 0.545272 0.293680 0.000833 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6069(4) 0.4285(4) 0.2044(3) 0.0369(8) Uani 1 1 d . . . . .
H14A H 0.542908 0.489350 0.202832 0.044 Uiso 1 1 calc R U . . .
C15 C 0.7020(4) 0.0858(3) -0.0488(3) 0.0326(7) Uani 1 1 d . . . . .
C16 C 0.8244(4) 0.0334(4) -0.0818(4) 0.0442(9) Uani 1 1 d . . . . .
H16A H 0.912134 0.081204 -0.022472 0.053 Uiso 1 1 calc R U . . .
C17 C 0.8174(4) -0.0899(4) -0.2028(4) 0.0456(10) Uani 1 1 d . . . . .
H17A H 0.901793 -0.122701 -0.223221 0.055 Uiso 1 1 calc R U . . .
C18 C 0.5764(4) -0.1136(4) -0.2600(3) 0.0369(8) Uani 1 1 d . . . . .
H18A H 0.489854 -0.163749 -0.320509 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5745(4) 0.0090(4) -0.1424(3) 0.0370(8) Uani 1 1 d . . . . .
H19A H 0.488763 0.040485 -0.125536 0.044 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 O2 2.014(2) 2_666 ?
Co1 O1 2.050(2) . ?
Co1 N2 2.158(2) 1_566 ?
Co1 N1 2.162(2) . ?
Co1 O5 2.169(2) 2_766 ?
Co1 O6 2.305(3) 2_766 ?
N1 C10 1.333(4) . ?
N1 C14 1.341(4) . ?
N2 C18 1.325(4) . ?
N2 C17 1.347(4) . ?
O1 C7 1.252(4) . ?
O1W H1WA 0.8166 . ?
O1W H1WB 0.8061 . ?
O2 C7 1.253(4) . ?
O3 C8 1.328(4) . ?
O3 H3O 0.9527 . ?
O4 C8 1.205(4) . ?
O5 C9 1.263(4) . ?
O6 C9 1.261(4) . ?
C1 C7 1.529(5) . ?
C1 C6 1.537(5) . ?
C1 C2 1.548(4) . ?
C1 H1A 0.9800 . ?
C2 C8 1.512(5) . ?
C2 C3 1.519(5) . ?
C2 H2B 0.9800 . ?
C3 C4 1.548(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.518(5) . ?
C4 C5 1.527(5) . ?
C4 H4A 0.9800 . ?
C5 C6 1.522(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C10 C11 1.380(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.391(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.383(4) . ?
C12 C15 1.493(4) . ?
C13 C14 1.371(4) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.375(5) . ?
C15 C19 1.393(5) . ?
C16 C17 1.380(5) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.374(4) . ?
C18 H18A 0.9300 . ?
C19 H19A 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
O2 Co1 O1 113.45(10) 2_666 . ?
O2 Co1 N2 87.68(9) 2_666 1_566 ?
O1 Co1 N2 89.22(10) . 1_566 ?
O2 Co1 N1 93.05(10) 2_666 . ?
O1 Co1 N1 92.40(9) . . ?
N2 Co1 N1 177.79(11) 1_566 . ?
O2 Co1 O5 153.48(11) 2_666 2_766 ?
O1 Co1 O5 93.04(9) . 2_766 ?
N2 Co1 O5 91.59(9) 1_566 2_766 ?
N1 Co1 O5 86.82(9) . 2_766 ?
O2 Co1 O6 95.24(10) 2_666 2_766 ?
O1 Co1 O6 151.01(9) . 2_766 ?
N2 Co1 O6 96.32(9) 1_566 2_766 ?
N1 Co1 O6 81.54(9) . 2_766 ?
O5 Co1 O6 58.48(9) 2_766 2_766 ?
C10 N1 C14 116.8(3) . . ?
C10 N1 Co1 120.0(2) . . ?
C14 N1 Co1 123.2(2) . . ?
C18 N2 C17 116.4(3) . . ?
C18 N2 Co1 122.4(2) . 1_544 ?
C17 N2 Co1 121.2(2) . 1_544 ?
C7 O1 Co1 130.2(2) . . ?
H1WA O1W H1WB 101.4 . . ?
C7 O2 Co1 150.2(2) . 2_666 ?
C8 O3 H3O 114.5 . . ?
C9 O5 Co1 92.7(2) . 2_766 ?
C9 O6 Co1 86.6(2) . 2_766 ?
C7 C1 C6 111.9(3) . . ?
C7 C1 C2 114.2(3) . . ?
C6 C1 C2 109.1(3) . . ?
C7 C1 H1A 107.1 . . ?
C6 C1 H1A 107.1 . . ?
C2 C1 H1A 107.1 . . ?
C8 C2 C3 111.5(3) . . ?
C8 C2 C1 113.2(3) . . ?
C3 C2 C1 112.7(3) . . ?
C8 C2 H2B 106.3 . . ?
C3 C2 H2B 106.3 . . ?
C1 C2 H2B 106.3 . . ?
C2 C3 C4 112.4(3) . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
C9 C4 C5 113.1(3) . . ?
C9 C4 C3 107.1(3) . . ?
C5 C4 C3 110.6(3) . . ?
C9 C4 H4A 108.6 . . ?
C5 C4 H4A 108.6 . . ?
C3 C4 H4A 108.6 . . ?
C6 C5 C4 111.7(3) . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 C1 113.0(3) . . ?
C5 C6 H6A 109.0 . . ?
C1 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C1 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O1 C7 O2 125.2(3) . . ?
O1 C7 C1 119.5(3) . . ?
O2 C7 C1 115.3(3) . . ?
O4 C8 O3 122.5(3) . . ?
O4 C8 C2 124.8(3) . . ?
O3 C8 C2 112.6(3) . . ?
O6 C9 O5 120.3(3) . . ?
O6 C9 C4 120.7(3) . . ?
O5 C9 C4 118.7(3) . . ?
N1 C10 C11 123.4(3) . . ?
N1 C10 H10A 118.3 . . ?
C11 C10 H10A 118.3 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C13 C12 C11 116.8(3) . . ?
C13 C12 C15 121.6(3) . . ?
C11 C12 C15 121.6(3) . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
N1 C14 C13 123.4(3) . . ?
N1 C14 H14A 118.3 . . ?
C13 C14 H14A 118.3 . . ?
C16 C15 C19 116.9(3) . . ?
C16 C15 C12 122.8(3) . . ?
C19 C15 C12 120.3(3) . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
N2 C17 C16 123.0(3) . . ?
N2 C17 H17A 118.5 . . ?
C16 C17 H17A 118.5 . . ?
N2 C18 C19 124.1(3) . . ?
N2 C18 H18A 117.9 . . ?
C19 C18 H18A 117.9 . . ?
C18 C19 C15 119.4(3) . . ?
C18 C19 H19A 120.3 . . ?
C15 C19 H19A 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C1 C2 C8 55.4(4) . . . . ?
C6 C1 C2 C8 -178.6(3) . . . . ?
C7 C1 C2 C3 -72.3(4) . . . . ?
C6 C1 C2 C3 53.8(4) . . . . ?
C8 C2 C3 C4 177.2(3) . . . . ?
C1 C2 C3 C4 -54.2(4) . . . . ?
C2 C3 C4 C9 177.0(3) . . . . ?
C2 C3 C4 C5 53.3(4) . . . . ?
C9 C4 C5 C6 -174.0(3) . . . . ?
C3 C4 C5 C6 -53.9(4) . . . . ?
C4 C5 C6 C1 56.6(4) . . . . ?
C7 C1 C6 C5 72.3(4) . . . . ?
C2 C1 C6 C5 -55.0(4) . . . . ?
Co1 O1 C7 O2 -11.2(4) . . . . ?
Co1 O1 C7 C1 168.9(2) . . . . ?
Co1 O2 C7 O1 -58.1(6) 2_666 . . . ?
Co1 O2 C7 C1 121.7(4) 2_666 . . . ?
C6 C1 C7 O1 -122.1(3) . . . . ?
C2 C1 C7 O1 2.4(4) . . . . ?
C6 C1 C7 O2 58.1(4) . . . . ?
C2 C1 C7 O2 -177.4(3) . . . . ?
C3 C2 C8 O4 -15.6(5) . . . . ?
C1 C2 C8 O4 -143.9(4) . . . . ?
C3 C2 C8 O3 168.4(3) . . . . ?
C1 C2 C8 O3 40.1(4) . . . . ?
Co1 O6 C9 O5 13.3(3) 2_766 . . . ?
Co1 O6 C9 C4 -160.5(3) 2_766 . . . ?
Co1 O5 C9 O6 -14.1(3) 2_766 . . . ?
Co1 O5 C9 C4 159.8(2) 2_766 . . . ?
C5 C4 C9 O6 -137.7(3) . . . . ?
C3 C4 C9 O6 100.2(3) . . . . ?
C5 C4 C9 O5 48.4(4) . . . . ?
C3 C4 C9 O5 -73.7(4) . . . . ?
C14 N1 C10 C11 -2.0(5) . . . . ?
Co1 N1 C10 C11 -180.0(3) . . . . ?
N1 C10 C11 C12 -0.3(6) . . . . ?
C10 C11 C12 C13 2.3(5) . . . . ?
C10 C11 C12 C15 -177.0(3) . . . . ?
C11 C12 C13 C14 -2.0(5) . . . . ?
C15 C12 C13 C14 177.3(3) . . . . ?
C10 N1 C14 C13 2.3(5) . . . . ?
Co1 N1 C14 C13 -179.8(3) . . . . ?
C12 C13 C14 N1 -0.3(6) . . . . ?
C13 C12 C15 C16 147.3(4) . . . . ?
C11 C12 C15 C16 -33.5(5) . . . . ?
C13 C12 C15 C19 -32.6(5) . . . . ?
C11 C12 C15 C19 146.6(4) . . . . ?
C19 C15 C16 C17 -0.1(6) . . . . ?
C12 C15 C16 C17 180.0(3) . . . . ?
C18 N2 C17 C16 0.6(6) . . . . ?
Co1 N2 C17 C16 178.9(3) 1_544 . . . ?
C15 C16 C17 N2 -0.5(6) . . . . ?
C17 N2 C18 C19 0.0(5) . . . . ?
Co1 N2 C18 C19 -178.3(3) 1_544 . . . ?
N2 C18 C19 C15 -0.7(6) . . . . ?
C16 C15 C19 C18 0.7(5) . . . . ?
C12 C15 C19 C18 -179.4(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA O6 0.82 1.90 2.703(4) 165.6 2_767 yes
O3 H3O O1W 0.95 1.74 2.691(4) 174.2 . yes
C10 H10A O5 0.93 2.63 3.343(4) 134.0 . yes
C14 H14A O3 0.93 2.61 3.282(4) 129.8 2_666 yes
C16 H16A O4 0.93 2.61 3.316(5) 133.0 2_766 yes
C17 H17A O5 0.93 2.52 3.117(4) 122.1 2_755 yes
C18 H18A O2 0.93 2.35 2.936(4) 120.5 2_655 yes

_refine_diff_density_max         0.448
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.067



####################################################################### 
# 
# 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_co
_database_code_depnum_ccdc_archive 'CCDC 2387757'
loop_
_audit_author_name
_audit_author_address
'Yong-Cong Ou'
;South China Normal University
China
;
_audit_update_record             
;
2024-09-30 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H20 Co N2 O6'
_chemical_formula_weight         455.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.1990(8)
_cell_length_b                   9.6032(10)
_cell_length_c                   10.9409(10)
_cell_angle_alpha                91.168(2)
_cell_angle_beta                 94.456(2)
_cell_angle_gamma                104.944(2)
_cell_volume                     930.19(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4952
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.44

_exptl_crystal_description       sheet
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_F_000             470
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.967
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5184
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7318
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.086
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             3510
_reflns_number_gt                1998
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1378P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.013(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3510
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.2292
_refine_ls_wR_factor_gt          0.1776
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.54289(9) 0.88608(8) 0.87668(7) 0.0375(3) Uani 1 1 d . . . . .
N1 N 0.6936(6) 0.8723(5) 1.0401(4) 0.0398(12) Uani 1 1 d . . . . .
N2 N 1.3915(6) 0.8992(5) 1.7229(4) 0.0399(12) Uani 1 1 d . . . . .
O1 O 0.6389(5) 1.0978(4) 0.8739(3) 0.0415(10) Uani 1 1 d . . . . .
O2 O 0.6289(5) 1.2351(5) 1.0377(4) 0.0445(11) Uani 1 1 d . . . . .
O3 O 0.5950(5) 1.3810(5) 0.5074(4) 0.0541(12) Uani 1 1 d . . . . .
H3O H 0.560333 1.395375 0.436793 0.081 Uiso 1 1 calc R U . . .
O4 O 0.7690(7) 1.5809(6) 0.4758(5) 0.082(2) Uani 1 1 d . . . . .
O5 O 0.5380(5) 1.5985(5) 0.7147(4) 0.0527(12) Uani 1 1 d . . . . .
O6 O 0.6908(5) 1.8063(5) 0.7927(4) 0.0442(10) Uani 1 1 d . . . . .
C1 C 0.7671(7) 1.3466(6) 0.8730(5) 0.0406(14) Uani 1 1 d . . . . .
H1 H 0.870386 1.331723 0.869496 0.049 Uiso 1 1 calc R U . . .
C2 C 0.6993(8) 1.3492(7) 0.7388(5) 0.0459(16) Uani 1 1 d . . . . .
H2A H 0.701372 1.259330 0.693871 0.055 Uiso 1 1 calc R U . . .
H2B H 0.592466 1.351782 0.739502 0.055 Uiso 1 1 calc R U . . .
C3 C 0.7845(7) 1.4785(7) 0.6709(6) 0.0460(15) Uani 1 1 d . . . . .
H3 H 0.887359 1.464780 0.662123 0.055 Uiso 1 1 calc R U . . .
C4 C 0.8079(8) 1.6233(7) 0.7421(6) 0.0469(16) Uani 1 1 d . . . . .
H4 H 0.882388 1.696770 0.699399 0.056 Uiso 1 1 calc R U . . .
C5 C 0.8800(8) 1.6153(7) 0.8733(6) 0.0478(16) Uani 1 1 d . . . . .
H5A H 0.982995 1.602645 0.868935 0.057 Uiso 1 1 calc R U . . .
H5B H 0.888610 1.706817 0.920000 0.057 Uiso 1 1 calc R U . . .
C6 C 0.7843(8) 1.4886(7) 0.9405(6) 0.0459(15) Uani 1 1 d . . . . .
H6A H 0.833023 1.485887 1.024035 0.055 Uiso 1 1 calc R U . . .
H6B H 0.683207 1.504209 0.948696 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6725(7) 1.2177(6) 0.9337(5) 0.0375(13) Uani 1 1 d . . . . .
C8 C 0.7151(8) 1.4880(7) 0.5425(6) 0.0496(17) Uani 1 1 d . . . . .
C9 C 0.6667(7) 1.6799(7) 0.7491(5) 0.0419(15) Uani 1 1 d . . . . .
C10 C 0.8243(7) 0.9734(7) 1.0700(5) 0.0414(14) Uani 1 1 d . . . . .
H10 H 0.847213 1.055418 1.020894 0.050 Uiso 1 1 calc R U . . .
C11 C 0.9273(8) 0.9660(7) 1.1669(6) 0.0471(16) Uani 1 1 d . . . . .
H11 H 1.018395 1.039960 1.183007 0.057 Uiso 1 1 calc R U . . .
C12 C 0.8937(7) 0.8460(7) 1.2411(5) 0.0431(15) Uani 1 1 d . . . . .
C13 C 0.7598(7) 0.7378(7) 1.2083(6) 0.0472(16) Uani 1 1 d . . . . .
H13 H 0.734058 0.653647 1.254586 0.057 Uiso 1 1 calc R U . . .
C14 C 0.6672(8) 0.7551(7) 1.1089(5) 0.0450(15) Uani 1 1 d . . . . .
H14 H 0.578772 0.679758 1.087068 0.054 Uiso 1 1 calc R U . . .
C15 C 0.9886(8) 0.8321(8) 1.3524(6) 0.0490(16) Uani 1 1 d . . . . .
H15 H 0.958972 0.745994 1.395665 0.059 Uiso 1 1 calc R U . . .
C16 C 1.1119(8) 0.9298(8) 1.3971(6) 0.0488(16) Uani 1 1 d . . . . .
H16 H 1.143923 1.014872 1.352885 0.059 Uiso 1 1 calc R U . . .
C17 C 1.2033(7) 0.9156(7) 1.5113(5) 0.0455(15) Uani 1 1 d . . . . .
C18 C 1.3288(8) 1.0276(8) 1.5496(6) 0.0554(18) Uani 1 1 d . . . . .
H18 H 1.353081 1.112878 1.504530 0.066 Uiso 1 1 calc R U . . .
C19 C 1.4179(8) 1.0135(8) 1.6539(6) 0.0531(18) Uani 1 1 d . . . . .
H19 H 1.503817 1.090933 1.677846 0.064 Uiso 1 1 calc R U . . .
C20 C 1.2684(7) 0.7916(7) 1.6868(6) 0.0462(16) Uani 1 1 d . . . . .
H20 H 1.246285 0.708689 1.734852 0.055 Uiso 1 1 calc R U . . .
C21 C 1.1723(7) 0.7952(7) 1.5837(6) 0.0442(15) Uani 1 1 d . . . . .
H21 H 1.086505 0.716719 1.562484 0.053 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 O6 1.996(4) 1_545 ?
Co1 O1 1.999(4) . ?
Co1 O2 2.014(4) 2_677 ?
Co1 N2 2.127(5) 1_454 ?
Co1 N1 2.203(5) . ?
N1 C14 1.347(8) . ?
N1 C10 1.349(8) . ?
N2 C19 1.326(8) . ?
N2 C20 1.347(8) . ?
O1 C7 1.266(7) . ?
O2 C7 1.257(7) . ?
O3 C8 1.325(8) . ?
O3 H3O 0.8400 . ?
O4 C8 1.195(8) . ?
O5 C9 1.263(7) . ?
O6 C9 1.254(8) . ?
C1 C6 1.503(9) . ?
C1 C7 1.516(8) . ?
C1 C2 1.554(8) . ?
C1 H1 1.0000 . ?
C2 C3 1.527(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.512(9) . ?
C3 C4 1.537(9) . ?
C3 H3 1.0000 . ?
C4 C9 1.538(9) . ?
C4 C5 1.545(8) . ?
C4 H4 1.0000 . ?
C5 C6 1.543(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C10 C11 1.382(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.405(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.408(9) . ?
C12 C15 1.471(8) . ?
C13 C14 1.368(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.324(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.480(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(10) . ?
C17 C21 1.396(9) . ?
C18 C19 1.383(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.385(9) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Co1 O1 101.03(18) 1_545 . ?
O6 Co1 O2 123.90(18) 1_545 2_677 ?
O1 Co1 O2 134.16(18) . 2_677 ?
O6 Co1 N2 99.61(18) 1_545 1_454 ?
O1 Co1 N2 90.54(17) . 1_454 ?
O2 Co1 N2 90.50(18) 2_677 1_454 ?
O6 Co1 N1 82.17(18) 1_545 . ?
O1 Co1 N1 89.85(17) . . ?
O2 Co1 N1 87.87(17) 2_677 . ?
N2 Co1 N1 178.07(19) 1_454 . ?
C14 N1 C10 116.1(5) . . ?
C14 N1 Co1 121.5(4) . . ?
C10 N1 Co1 122.1(4) . . ?
C19 N2 C20 116.3(6) . . ?
C19 N2 Co1 120.8(4) . 1_656 ?
C20 N2 Co1 122.8(4) . 1_656 ?
C7 O1 Co1 146.0(4) . . ?
C7 O2 Co1 130.5(4) . 2_677 ?
C8 O3 H3O 109.5 . . ?
C9 O6 Co1 125.5(4) . 1_565 ?
C6 C1 C7 114.3(5) . . ?
C6 C1 C2 111.0(5) . . ?
C7 C1 C2 108.9(5) . . ?
C6 C1 H1 107.5 . . ?
C7 C1 H1 107.5 . . ?
C2 C1 H1 107.5 . . ?
C3 C2 C1 112.8(5) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C8 C3 C2 113.7(5) . . ?
C8 C3 C4 109.6(5) . . ?
C2 C3 C4 113.4(5) . . ?
C8 C3 H3 106.5 . . ?
C2 C3 H3 106.5 . . ?
C4 C3 H3 106.5 . . ?
C3 C4 C9 116.0(6) . . ?
C3 C4 C5 110.1(5) . . ?
C9 C4 C5 109.4(5) . . ?
C3 C4 H4 107.0 . . ?
C9 C4 H4 107.0 . . ?
C5 C4 H4 107.0 . . ?
C6 C5 C4 110.9(5) . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C1 C6 C5 111.7(5) . . ?
C1 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C1 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
O2 C7 O1 123.7(5) . . ?
O2 C7 C1 119.3(5) . . ?
O1 C7 C1 117.0(5) . . ?
O4 C8 O3 122.7(6) . . ?
O4 C8 C3 122.4(6) . . ?
O3 C8 C3 114.8(5) . . ?
O6 C9 O5 125.0(6) . . ?
O6 C9 C4 115.3(6) . . ?
O5 C9 C4 119.7(6) . . ?
N1 C10 C11 124.6(6) . . ?
N1 C10 H10 117.7 . . ?
C11 C10 H10 117.7 . . ?
C10 C11 C12 118.2(6) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C11 C12 C13 117.6(6) . . ?
C11 C12 C15 123.0(6) . . ?
C13 C12 C15 119.4(6) . . ?
C14 C13 C12 119.3(6) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
N1 C14 C13 124.2(6) . . ?
N1 C14 H14 117.9 . . ?
C13 C14 H14 117.9 . . ?
C16 C15 C12 125.4(6) . . ?
C16 C15 H15 117.3 . . ?
C12 C15 H15 117.3 . . ?
C15 C16 C17 124.5(6) . . ?
C15 C16 H16 117.8 . . ?
C17 C16 H16 117.8 . . ?
C18 C17 C21 117.2(6) . . ?
C18 C17 C16 118.7(6) . . ?
C21 C17 C16 124.0(6) . . ?
C19 C18 C17 119.2(7) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
N2 C19 C18 124.4(7) . . ?
N2 C19 H19 117.8 . . ?
C18 C19 H19 117.8 . . ?
N2 C20 C21 123.7(6) . . ?
N2 C20 H20 118.1 . . ?
C21 C20 H20 118.1 . . ?
C20 C21 C17 119.1(6) . . ?
C20 C21 H21 120.5 . . ?
C17 C21 H21 120.5 . . ?

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
C6 C1 C2 C3 51.6(7) . . . . ?
C7 C1 C2 C3 178.3(5) . . . . ?
C1 C2 C3 C8 -176.7(6) . . . . ?
C1 C2 C3 C4 -50.5(8) . . . . ?
C8 C3 C4 C9 55.6(7) . . . . ?
C2 C3 C4 C9 -72.7(7) . . . . ?
C8 C3 C4 C5 -179.5(6) . . . . ?
C2 C3 C4 C5 52.2(8) . . . . ?
C3 C4 C5 C6 -55.5(7) . . . . ?
C9 C4 C5 C6 73.1(7) . . . . ?
C7 C1 C6 C5 -179.3(5) . . . . ?
C2 C1 C6 C5 -55.8(7) . . . . ?
C4 C5 C6 C1 58.9(7) . . . . ?
Co1 O2 C7 O1 -19.4(9) 2_677 . . . ?
Co1 O2 C7 C1 158.8(4) 2_677 . . . ?
Co1 O1 C7 O2 -7.7(11) . . . . ?
Co1 O1 C7 C1 174.1(5) . . . . ?
C6 C1 C7 O2 -6.6(8) . . . . ?
C2 C1 C7 O2 -131.2(6) . . . . ?
C6 C1 C7 O1 171.7(5) . . . . ?
C2 C1 C7 O1 47.0(7) . . . . ?
C2 C3 C8 O4 -178.6(7) . . . . ?
C4 C3 C8 O4 53.3(9) . . . . ?
C2 C3 C8 O3 -2.1(9) . . . . ?
C4 C3 C8 O3 -130.3(6) . . . . ?
Co1 O6 C9 O5 24.5(8) 1_565 . . . ?
Co1 O6 C9 C4 -153.8(4) 1_565 . . . ?
C3 C4 C9 O6 -170.8(5) . . . . ?
C5 C4 C9 O6 64.0(7) . . . . ?
C3 C4 C9 O5 10.8(8) . . . . ?
C5 C4 C9 O5 -114.4(6) . . . . ?
C14 N1 C10 C11 -2.3(10) . . . . ?
Co1 N1 C10 C11 -175.9(5) . . . . ?
N1 C10 C11 C12 -0.8(11) . . . . ?
C10 C11 C12 C13 2.7(10) . . . . ?
C10 C11 C12 C15 -174.9(6) . . . . ?
C11 C12 C13 C14 -1.6(10) . . . . ?
C15 C12 C13 C14 176.1(6) . . . . ?
C10 N1 C14 C13 3.5(10) . . . . ?
Co1 N1 C14 C13 177.2(5) . . . . ?
C12 C13 C14 N1 -1.6(11) . . . . ?
C11 C12 C15 C16 1.8(12) . . . . ?
C13 C12 C15 C16 -175.8(7) . . . . ?
C12 C15 C16 C17 178.1(6) . . . . ?
C15 C16 C17 C18 -178.7(7) . . . . ?
C15 C16 C17 C21 1.9(12) . . . . ?
C21 C17 C18 C19 1.6(11) . . . . ?
C16 C17 C18 C19 -177.9(7) . . . . ?
C20 N2 C19 C18 -0.3(11) . . . . ?
Co1 N2 C19 C18 177.1(6) 1_656 . . . ?
C17 C18 C19 N2 -0.7(12) . . . . ?
C19 N2 C20 C21 0.5(10) . . . . ?
Co1 N2 C20 C21 -176.9(5) 1_656 . . . ?
N2 C20 C21 C17 0.4(11) . . . . ?
C18 C17 C21 C20 -1.4(10) . . . . ?
C16 C17 C21 C20 178.0(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3O O5 0.84 1.83 2.668(7) 171.3 2_686 yes

_refine_diff_density_max         0.827
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.133



####################################################################### 
# 
# 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_com_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2387759'
loop_
_audit_author_name
_audit_author_address
'Yong-Cong Ou'
;South China Normal University
China
;
_audit_update_record             
;
2024-09-30 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H18 Co1.50 N O12'
_chemical_formula_weight         480.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.2508(6)
_cell_length_b                   10.4687(11)
_cell_length_c                   12.7942(10)
_cell_angle_alpha                72.323(4)
_cell_angle_beta                 89.396(3)
_cell_angle_gamma                75.982(3)
_cell_volume                     895.66(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4503
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.56

_exptl_crystal_description       sheet
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_F_000             491
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.473
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4909
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5593
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.074
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 0.925
_reflns_number_total             3247
_reflns_number_gt                2259
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1614P)²+1.9094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3247
_refine_ls_number_parameters     297
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.2527
_refine_ls_wR_factor_gt          0.2038
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.000000 0.500000 0.0216(4) Uani 1 2 d S . P . .
Co2 Co 0.45187(13) 0.32525(9) 0.39856(8) 0.0258(4) Uani 1 1 d . . . . .
O1 O 0.4119(6) -0.1393(5) 0.6329(4) 0.0248(10) Uani 1 1 d . . . . .
O2 O 0.2832(10) -0.2247(6) 0.7876(6) 0.0554(18) Uani 1 1 d . . . . .
O3 O 0.3004(6) 0.1876(5) 0.4908(4) 0.0249(10) Uani 1 1 d . . . . .
O4 O 0.085(3) 0.3459(14) 0.543(2) 0.047(8) Uani 0.43(4) 1 d . . P A 1
O4' O 0.0179(17) 0.3244(13) 0.4834(13) 0.041(6) Uani 0.57(4) 1 d . . P A 2
O5 O -0.3100(7) 0.0391(5) 0.5981(4) 0.0274(11) Uani 1 1 d . . . . .
O6 O -0.3715(7) 0.2704(5) 0.5394(5) 0.0340(13) Uani 1 1 d . . . . .
O1W O 0.3032(7) 0.4943(5) 0.4410(6) 0.0435(15) Uani 1 1 d . . . . .
H1WA H 0.315521 0.549071 0.449702 0.052 Uiso 1 1 d R U . . .
H1WB H 0.256761 0.455981 0.500133 0.052 Uiso 1 1 d R U . . .
O2W O 0.6590(12) 0.4248(7) 0.3143(7) 0.069(2) Uani 1 1 d . . . . .
H2WA H 0.710435 0.382884 0.269858 0.083 Uiso 1 1 d R U . . .
H2WB H 0.746005 0.410994 0.363388 0.083 Uiso 1 1 d R U . . .
C1 C 0.2349(10) 0.0211(8) 0.7174(6) 0.0312(16) Uani 1 1 d . . . . .
H1A H 0.339103 0.069665 0.713010 0.037 Uiso 1 1 calc R U . . .
C2 C 0.0835(9) 0.0994(7) 0.6161(6) 0.0251(15) Uani 1 1 d . . . . .
H2A H 0.067910 0.031209 0.578698 0.030 Uiso 1 1 calc R U . . .
C3 C -0.1066(9) 0.1458(7) 0.6673(6) 0.0236(14) Uani 1 1 d . . . . .
H3A H -0.116829 0.239722 0.674400 0.028 Uiso 1 1 calc R U . . .
C4 C -0.0834(11) 0.0393(10) 0.7830(7) 0.042(2) Uani 1 1 d . . . . .
H4A H -0.082406 -0.051010 0.771187 0.050 Uiso 1 1 calc R U . . .
C5 C 0.1220(11) 0.0275(9) 0.8195(7) 0.0388(19) Uani 1 1 d . . . . .
H5A H 0.170734 -0.057365 0.882267 0.047 Uiso 1 1 calc R U . . .
H5B H 0.130610 0.108969 0.841263 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3162(9) -0.1265(7) 0.7149(6) 0.0268(15) Uani 1 1 d . . . . .
C7 C 0.1419(11) 0.2173(8) 0.5326(7) 0.041(2) Uani 1 1 d . . . . .
C8 C -0.2773(9) 0.1512(7) 0.5973(6) 0.0262(15) Uani 1 1 d . . . . .
N1 N 0.2801(11) 0.3904(7) 0.2519(6) 0.0459(19) Uani 1 1 d . . . . .
C10 C 0.1889(11) 0.3111(9) 0.2225(7) 0.0375(19) Uani 1 1 d . . . . .
H10A H 0.199602 0.220546 0.271529 0.045 Uiso 1 1 calc R U . . .
C11 C 0.0803(11) 0.3498(9) 0.1266(7) 0.040(2) Uani 1 1 d . . . . .
H11A H 0.018282 0.286867 0.110775 0.048 Uiso 1 1 calc R U . . .
C12 C 0.0601(18) 0.4790(9) 0.0530(8) 0.063(3) Uani 1 1 d . . . . .
C13 C 0.084(3) 0.5719(18) 0.1046(17) 0.043(6) Uani 0.49(3) 1 d . . P B 1
H13A H 0.025321 0.667830 0.072857 0.052 Uiso 0.49(3) 1 calc R U P B 1
C14 C 0.193(3) 0.5248(16) 0.2036(16) 0.038(6) Uani 0.49(3) 1 d . . P B 1
H14A H 0.207291 0.590254 0.238661 0.045 Uiso 0.49(3) 1 calc R U P B 1
C13' C 0.212(3) 0.549(2) 0.0636(17) 0.057(7) Uani 0.51(3) 1 d . . P B 2
H13B H 0.234248 0.622532 0.003791 0.068 Uiso 0.51(3) 1 calc R U P B 2
C14' C 0.322(3) 0.5044(18) 0.1626(16) 0.044(7) Uani 0.51(3) 1 d . . P B 2
H14B H 0.420038 0.546372 0.172172 0.053 Uiso 0.51(3) 1 calc R U P B 2
O3W O -0.536(3) 0.255(3) 0.996(3) 0.290(13) Uiso 1 1 d . . . . .
H3WA H -0.583785 0.188237 1.027705 0.349 Uiso 1 1 d R U . . .
H3WB H -0.462124 0.262617 1.044275 0.349 Uiso 1 1 d R U . . .
O4W O 0.656(7) 0.697(6) 0.305(5) 0.57(4) Uiso 1 1 d . . . . .
H4WA H 0.772303 0.694895 0.294456 0.680 Uiso 1 1 d R U . . .
H4WB H 0.619843 0.633105 0.288596 0.680 Uiso 1 1 d R U . . .
O7 O -0.251(3) 0.1789(18) 0.8757(18) 0.092(6) Uani 0.513(16) 1 d D U P C 1
H7A H -0.344653 0.186986 0.916061 0.139 Uiso 0.513(16) 1 d R U P C 1
O8 O -0.380(3) 0.009(3) 0.878(3) 0.134(7) Uani 0.513(16) 1 d D U P C 1
O7' O -0.383(3) 0.157(3) 0.815(2) 0.141(7) Uani 0.487(16) 1 d D U P C 2
H7'A H -0.428408 0.185970 0.867695 0.211 Uiso 0.487(16) 1 d R U P C 2
O8' O -0.259(3) -0.049(2) 0.9321(18) 0.095(6) Uani 0.487(16) 1 d D U P C 2
C9 C -0.224(2) 0.0585(15) 0.8554(11) 0.081(4) Uani 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O5 2.064(5) 1_655 ?
Co1 O5 2.064(5) 2_556 ?
Co1 O1 2.085(4) . ?
Co1 O1 2.085(4) 2_656 ?
Co1 O3 2.110(5) 2_656 ?
Co1 O3 2.110(5) . ?
Co2 O1W 2.059(6) . ?
Co2 O6 2.069(5) 1_655 ?
Co2 O3 2.093(4) . ?
Co2 N1 2.097(7) . ?
Co2 O1 2.112(5) 2_656 ?
Co2 O2W 2.132(6) . ?
O1 C6 1.275(9) . ?
O2 C6 1.231(9) . ?
O3 C7 1.272(9) . ?
O4 C7 1.357(17) . ?
O4' C7 1.248(11) . ?
O5 C8 1.249(9) . ?
O6 C8 1.268(8) . ?
O1W H1WA 0.6422 . ?
O1W H1WB 0.8498 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8500 . ?
C1 C6 1.524(11) . ?
C1 C5 1.544(12) . ?
C1 C2 1.583(9) . ?
C1 H1A 1.0000 . ?
C2 C7 1.512(10) . ?
C2 C3 1.554(9) . ?
C2 H2A 1.0000 . ?
C3 C8 1.516(9) . ?
C3 C4 1.540(10) . ?
C3 H3A 1.0000 . ?
C4 C9 1.389(16) . ?
C4 C5 1.530(10) . ?
C4 H4A 1.0000 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N1 C10 1.315(11) . ?
N1 C14 1.345(16) . ?
N1 C14' 1.470(17) . ?
C10 C11 1.362(11) . ?
C10 H10A 0.9500 . ?
C11 C12 1.368(11) . ?
C11 H11A 0.9500 . ?
C12 C13 1.37(2) . ?
C12 C13' 1.49(2) . ?
C12 C12 1.505(17) 2_565 ?
C13 C14 1.39(2) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C13' C14' 1.39(2) . ?
C13' H13B 0.9500 . ?
C14' H14B 0.9500 . ?
O3W H3WA 0.8502 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8500 . ?
O7 C9 1.332(16) . ?
O7 H7A 0.8501 . ?
O8 C9 1.349(16) . ?
O7' C9 1.335(17) . ?
O7' H7'A 0.8500 . ?
O8' C9 1.326(16) . ?

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
O5 Co1 O5 180.0 1_655 2_556 ?
O5 Co1 O1 92.96(18) 1_655 . ?
O5 Co1 O1 87.04(18) 2_556 . ?
O5 Co1 O1 87.04(18) 1_655 2_656 ?
O5 Co1 O1 92.96(18) 2_556 2_656 ?
O1 Co1 O1 180.0 . 2_656 ?
O5 Co1 O3 88.51(19) 1_655 2_656 ?
O5 Co1 O3 91.49(19) 2_556 2_656 ?
O1 Co1 O3 78.30(18) . 2_656 ?
O1 Co1 O3 101.70(18) 2_656 2_656 ?
O5 Co1 O3 91.49(19) 1_655 . ?
O5 Co1 O3 88.51(19) 2_556 . ?
O1 Co1 O3 101.70(18) . . ?
O1 Co1 O3 78.30(18) 2_656 . ?
O3 Co1 O3 180.0 2_656 . ?
O1W Co2 O6 88.1(2) . 1_655 ?
O1W Co2 O3 95.9(2) . . ?
O6 Co2 O3 86.64(19) 1_655 . ?
O1W Co2 N1 90.8(3) . . ?
O6 Co2 N1 176.7(2) 1_655 . ?
O3 Co2 N1 96.6(3) . . ?
O1W Co2 O1 173.9(2) . 2_656 ?
O6 Co2 O1 90.8(2) 1_655 2_656 ?
O3 Co2 O1 78.07(18) . 2_656 ?
N1 Co2 O1 90.5(2) . 2_656 ?
O1W Co2 O2W 94.9(3) . . ?
O6 Co2 O2W 86.5(3) 1_655 . ?
O3 Co2 O2W 167.0(3) . . ?
N1 Co2 O2W 90.5(3) . . ?
O1 Co2 O2W 91.0(3) 2_656 . ?
C6 O1 Co1 133.8(4) . . ?
C6 O1 Co2 127.3(4) . 2_656 ?
Co1 O1 Co2 98.8(2) . 2_656 ?
C7 O3 Co2 127.5(5) . . ?
C7 O3 Co1 133.7(4) . . ?
Co2 O3 Co1 98.57(18) . . ?
C8 O5 Co1 130.0(4) . 1_455 ?
C8 O6 Co2 129.1(5) . 1_455 ?
Co2 O1W H1WA 140.5 . . ?
Co2 O1W H1WB 101.6 . . ?
H1WA O1W H1WB 102.0 . . ?
Co2 O2W H2WA 109.3 . . ?
Co2 O2W H2WB 105.2 . . ?
H2WA O2W H2WB 105.9 . . ?
C6 C1 C5 112.9(6) . . ?
C6 C1 C2 108.2(6) . . ?
C5 C1 C2 104.8(6) . . ?
C6 C1 H1A 110.3 . . ?
C5 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
C7 C2 C3 113.6(6) . . ?
C7 C2 C1 113.2(6) . . ?
C3 C2 C1 105.2(6) . . ?
C7 C2 H2A 108.2 . . ?
C3 C2 H2A 108.2 . . ?
C1 C2 H2A 108.2 . . ?
C8 C3 C4 114.1(6) . . ?
C8 C3 C2 111.6(6) . . ?
C4 C3 C2 103.6(6) . . ?
C8 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C9 C4 C5 118.1(9) . . ?
C9 C4 C3 118.5(8) . . ?
C5 C4 C3 101.8(6) . . ?
C9 C4 H4A 105.7 . . ?
C5 C4 H4A 105.7 . . ?
C3 C4 H4A 105.7 . . ?
C4 C5 C1 104.5(7) . . ?
C4 C5 H5A 110.8 . . ?
C1 C5 H5A 110.8 . . ?
C4 C5 H5B 110.8 . . ?
C1 C5 H5B 110.8 . . ?
H5A C5 H5B 108.9 . . ?
O2 C6 O1 123.7(7) . . ?
O2 C6 C1 120.1(7) . . ?
O1 C6 C1 116.2(6) . . ?
O4' C7 O3 119.9(8) . . ?
O3 C7 O4 117.1(9) . . ?
O4' C7 C2 119.5(8) . . ?
O3 C7 C2 117.0(6) . . ?
O4 C7 C2 118.3(10) . . ?
O5 C8 O6 125.4(6) . . ?
O5 C8 C3 118.0(6) . . ?
O6 C8 C3 116.6(6) . . ?
C10 N1 C14 110.4(9) . . ?
C10 N1 C14' 116.2(9) . . ?
C10 N1 Co2 123.4(5) . . ?
C14 N1 Co2 121.3(8) . . ?
C14' N1 Co2 116.3(7) . . ?
N1 C10 C11 124.5(7) . . ?
N1 C10 H10A 117.7 . . ?
C11 C10 H10A 117.7 . . ?
C10 C11 C12 120.2(8) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C11 C12 C13 111.2(10) . . ?
C11 C12 C13' 115.3(10) . . ?
C11 C12 C12 119.9(10) . 2_565 ?
C13 C12 C12 122.9(12) . 2_565 ?
C13' C12 C12 121.1(13) . 2_565 ?
C12 C13 C14 119.6(14) . . ?
C12 C13 H13A 120.2 . . ?
C14 C13 H13A 120.2 . . ?
N1 C14 C13 122.7(15) . . ?
N1 C14 H14A 118.6 . . ?
C13 C14 H14A 118.6 . . ?
C14' C13' C12 118.8(14) . . ?
C14' C13' H13B 120.6 . . ?
C12 C13' H13B 120.6 . . ?
C13' C14' N1 117.8(13) . . ?
C13' C14' H14B 121.1 . . ?
N1 C14' H14B 121.1 . . ?
H3WA O3W H3WB 106.9 . . ?
H4WA O4W H4WB 113.6 . . ?
C9 O7 H7A 108.9 . . ?
C9 O7' H7'A 107.1 . . ?
O8' C9 O7' 111.6(17) . . ?
O7 C9 O8 109.8(16) . . ?
O8' C9 C4 120.7(15) . . ?
O7 C9 C4 113.7(13) . . ?
O7' C9 C4 117.2(16) . . ?
O8 C9 C4 131.5(16) . . ?

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
C6 C1 C2 C7 -114.6(7) . . . . ?
C5 C1 C2 C7 124.7(7) . . . . ?
C6 C1 C2 C3 120.8(6) . . . . ?
C5 C1 C2 C3 0.1(8) . . . . ?
C7 C2 C3 C8 86.1(8) . . . . ?
C1 C2 C3 C8 -149.6(6) . . . . ?
C7 C2 C3 C4 -150.7(7) . . . . ?
C1 C2 C3 C4 -26.4(7) . . . . ?
C8 C3 C4 C9 -64.2(12) . . . . ?
C2 C3 C4 C9 174.3(9) . . . . ?
C8 C3 C4 C5 164.4(7) . . . . ?
C2 C3 C4 C5 42.9(8) . . . . ?
C9 C4 C5 C1 -174.9(9) . . . . ?
C3 C4 C5 C1 -43.2(8) . . . . ?
C6 C1 C5 C4 -91.0(7) . . . . ?
C2 C1 C5 C4 26.5(8) . . . . ?
Co1 O1 C6 O2 -177.9(6) . . . . ?
Co2 O1 C6 O2 -3.0(10) 2_656 . . . ?
Co1 O1 C6 C1 4.3(9) . . . . ?
Co2 O1 C6 C1 179.3(4) 2_656 . . . ?
C5 C1 C6 O2 2.4(10) . . . . ?
C2 C1 C6 O2 -113.0(8) . . . . ?
C5 C1 C6 O1 -179.8(6) . . . . ?
C2 C1 C6 O1 64.8(8) . . . . ?
Co2 O3 C7 O4' 34.8(17) . . . . ?
Co1 O3 C7 O4' -151.2(13) . . . . ?
Co2 O3 C7 O4 -17.6(18) . . . . ?
Co1 O3 C7 O4 156.3(15) . . . . ?
Co2 O3 C7 C2 -166.8(5) . . . . ?
Co1 O3 C7 C2 7.1(13) . . . . ?
C3 C2 C7 O4' -24.5(16) . . . . ?
C1 C2 C7 O4' -144.4(14) . . . . ?
C3 C2 C7 O3 177.1(7) . . . . ?
C1 C2 C7 O3 57.2(11) . . . . ?
C3 C2 C7 O4 28.3(18) . . . . ?
C1 C2 C7 O4 -91.6(16) . . . . ?
Co1 O5 C8 O6 7.1(12) 1_455 . . . ?
Co1 O5 C8 C3 -170.3(4) 1_455 . . . ?
Co2 O6 C8 O5 -20.2(11) 1_455 . . . ?
Co2 O6 C8 C3 157.2(5) 1_455 . . . ?
C4 C3 C8 O5 -43.1(10) . . . . ?
C2 C3 C8 O5 74.0(8) . . . . ?
C4 C3 C8 O6 139.3(7) . . . . ?
C2 C3 C8 O6 -103.6(7) . . . . ?
C14 N1 C10 C11 26.3(18) . . . . ?
C14' N1 C10 C11 -22.1(18) . . . . ?
Co2 N1 C10 C11 -178.4(7) . . . . ?
N1 C10 C11 C12 0.0(16) . . . . ?
C10 C11 C12 C13 -26.4(18) . . . . ?
C10 C11 C12 C13' 21(2) . . . . ?
C10 C11 C12 C12 180.0(14) . . . 2_565 ?
C11 C12 C13 C14 26(3) . . . . ?
C12 C12 C13 C14 178.5(19) 2_565 . . . ?
C10 N1 C14 C13 -26(3) . . . . ?
Co2 N1 C14 C13 177.8(16) . . . . ?
C12 C13 C14 N1 0(3) . . . . ?
C11 C12 C13' C14' -21(3) . . . . ?
C12 C12 C13' C14' -179(2) 2_565 . . . ?
C12 C13' C14' N1 0(3) . . . . ?
C10 N1 C14' C13' 21(3) . . . . ?
Co2 N1 C14' C13' 179.1(18) . . . . ?
C5 C4 C9 O8' -85.4(18) . . . . ?
C3 C4 C9 O8' 150.9(16) . . . . ?
C5 C4 C9 O7 65.4(17) . . . . ?
C3 C4 C9 O7 -58.3(17) . . . . ?
C5 C4 C9 O7' 132.8(19) . . . . ?
C3 C4 C9 O7' 9(2) . . . . ?
C5 C4 C9 O8 -143(2) . . . . ?
C3 C4 C9 O8 94(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA O6 0.64 2.07 2.710(7) 173.2 2_566 yes
O1W H1WB O4^a 0.85 1.87 2.558(15) 137.6 . yes
O1W H1WB O4'^b 0.85 2.51 2.985(17) 116.5 . yes
O1W H1WB O4W 0.85 2.51 3.23(6) 143.3 2_666 yes
O2W H2WA O2 0.85 2.00 2.736(11) 144.9 2_656 yes
O2W H2WB O4'^b 0.85 2.33 3.158(19) 165.4 1_655 yes
C1 H1A O4W 1.00 2.40 3.17(6) 133.8 2_666 yes
C10 H10A O5 0.95 2.65 3.585(9) 167.4 2_556 yes
C11 H11A O2 0.95 2.65 3.256(10) 122.4 2_556 yes
C14^a H14A^a O1W 0.95 2.51 3.050(18) 115.9 . yes
C14^a H14A^a O7^a 0.95 2.51 3.09(2) 119.4 2_566 yes
C14'^b H14B^b O2W 0.95 2.35 2.928(18) 118.8 . yes
O3W H3WA O8^a 0.85 2.13 2.95(4) 163.3 2_457 yes
O3W H3WA O8'^b 0.85 2.01 2.84(3) 165.7 2_457 yes
O3W H3WB O2 0.85 2.40 3.22(3) 163.2 2_557 yes
O4W H4WB O2W 0.85 2.05 2.81(6) 147.4 . yes
O7^a H7A^a O3W 0.85 1.85 2.67(3) 163.2 . yes
O7'^b H7'A^b O3W 0.85 2.06 2.91(5) 179.3 . yes

_refine_diff_density_max         1.363
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.190



####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2387758'
loop_
_audit_author_name
_audit_author_address
'Yong-Cong Ou'
;South China Normal University
China
;
_audit_update_record             
;
2024-09-30 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H28 Co2 N4 O9'
_chemical_formula_weight         742.45

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   27.8698(9)
_cell_length_b                   9.5761(3)
_cell_length_c                   13.6522(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3643.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    25283
_cell_measurement_theta_min      3.168
_cell_measurement_theta_max      67.394

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   0.4563
_exptl_transmission_factor_max   0.7531
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    7.598
_shelx_estimated_absorpt_T_min   0.395
_shelx_estimated_absorpt_T_max   0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23630
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.171
_diffrn_reflns_theta_max         68.314
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3485
_reflns_number_gt                2514
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0979P)²+6.6704P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3485
_refine_ls_number_parameters     306
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.2164
_refine_ls_wR_factor_gt          0.1953
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.70330(3) 0.25062(9) 0.500000 0.0375(4) Uani 1 2 d S T P . .
Co2 Co 0.54644(4) 0.15221(12) 0.500000 0.0429(4) Uani 1 2 d S T P . .
N1 N 0.70633(17) 0.2551(5) 0.6558(4) 0.0642(14) Uani 1 1 d . . . . .
N2 N 0.54601(16) 0.1509(7) 0.3430(4) 0.0666(15) Uani 1 1 d . . . . .
O1 O 0.72697(14) 0.4597(4) 0.500000 0.0387(10) Uani 1 2 d S T P A .
O2 O 0.72436(15) 0.6913(4) 0.500000 0.0542(14) Uani 1 2 d S T P A .
O3 O 0.62684(16) 0.2697(4) 0.500000 0.0486(12) Uani 1 2 d S T P . .
O4 O 0.55587(18) 0.3635(7) 0.500000 0.086(2) Uani 1 2 d S T P . .
O5 O 0.5246(2) 0.8549(9) 0.500000 0.087(2) Uani 1 2 d S T P . .
O6 O 0.58923(16) 0.9774(5) 0.500000 0.0510(12) Uani 1 2 d S T P . .
O1W O 0.6834(2) 0.0414(6) 0.500000 0.0866(19) Uani 1 2 d S TU P . .
H1WA H 0.655948 0.026410 0.500000 0.130 Uiso 1 2 d R U P . .
H1WB H 0.704398 -0.012280 0.500000 0.130 Uiso 1 2 d R U P . .
C1 C 0.7408(4) 0.3195(10) 0.7035(5) 0.102(3) Uani 1 1 d . . . . .
H1A H 0.764153 0.369525 0.666970 0.122 Uiso 1 1 calc R U . . .
C2 C 0.7447(5) 0.3177(13) 0.8061(6) 0.133(4) Uani 1 1 d . . . . .
H2A H 0.770495 0.365761 0.836420 0.160 Uiso 1 1 calc R U . . .
C3 C 0.7125(5) 0.2490(13) 0.8629(6) 0.124(4) Uani 1 1 d . U . . .
C4 C 0.6774(4) 0.1762(13) 0.8108(8) 0.125(3) Uani 1 1 d . U . . .
H4A H 0.654653 0.121311 0.845376 0.150 Uiso 1 1 calc R U . . .
C5 C 0.6752(3) 0.1824(11) 0.7094(6) 0.103(3) Uani 1 1 d . . . . .
H5A H 0.650421 0.132605 0.676771 0.123 Uiso 1 1 calc R U . . .
C6 C 0.7003(5) 0.2112(18) 0.9597(10) 0.079(4) Uani 0.5 1 d . . P . .
H6A H 0.676472 0.147213 0.983442 0.095 Uiso 0.5 1 d R U P . .
C7 C 0.7265(6) 0.2815(18) 1.000000 0.152(7) Uani 1 2 d S T P . .
H7A H 0.757899 0.322480 1.000000 0.182 Uiso 1 2 d R U P . .
C8 C 0.5599(3) 0.0445(9) 0.2899(5) 0.085(2) Uani 1 1 d . . . . .
H8A H 0.570868 -0.037005 0.322668 0.102 Uiso 1 1 calc R U . . .
C9 C 0.5596(3) 0.0446(11) 0.1887(6) 0.103(3) Uani 1 1 d . U . . .
H9A H 0.569697 -0.037553 0.155648 0.124 Uiso 1 1 calc R U . . .
C10 C 0.5461(4) 0.1508(15) 0.1363(7) 0.110(3) Uani 1 1 d . U . . .
C11 C 0.5300(4) 0.2590(15) 0.1882(8) 0.133(4) Uani 1 1 d . . . . .
H11A H 0.518113 0.338887 0.154820 0.159 Uiso 1 1 calc R U . . .
C12 C 0.5300(4) 0.2578(11) 0.2941(6) 0.109(3) Uani 1 1 d . . . . .
H12A H 0.518183 0.336618 0.328742 0.131 Uiso 1 1 calc R U . . .
C13 C 0.5369(6) 0.205(2) 0.0360(10) 0.088(5) Uani 0.5 1 d . . P . .
H13A H 0.520449 0.280298 0.000001 0.105 Uiso 1 2 d R U P . .
C14 C 0.5518(5) 0.1152(19) 0.0263(9) 0.070(4) Uani 0.5 1 d . . P . .
H14A H 0.565314 0.056537 -0.023654 0.084 Uiso 0.5 1 d R U P . .
C15 C 0.6531(3) 0.5623(9) 0.5461(6) 0.0332(18) Uani 0.5 1 d . . P A -1
H15A H 0.648476 0.490916 0.598550 0.040 Uiso 0.5 1 d R U P A -1
C16 C 0.6247(4) 0.5103(9) 0.4525(7) 0.039(2) Uani 0.5 1 d . . P A -1
H16A H 0.646371 0.486945 0.400339 0.046 Uiso 0.5 1 d R U P A -1
C17 C 0.5982(7) 0.7344(13) 0.4733(9) 0.092(5) Uani 0.5 1 d . U P A -1
H17A H 0.623422 0.779292 0.437331 0.111 Uiso 0.5 1 d R U P A -1
C18 C 0.5913(4) 0.6321(10) 0.4219(8) 0.046(2) Uani 0.5 1 d . . P A -1
H18A H 0.558596 0.601937 0.427440 0.055 Uiso 0.5 1 d R U P A -1
C19 C 0.6276(3) 0.6986(9) 0.5780(7) 0.0371(19) Uani 0.5 1 d . . P A -1
H19A H 0.650216 0.770126 0.595239 0.045 Uiso 0.5 1 d R U P A -1
H19B H 0.605956 0.683456 0.631719 0.045 Uiso 0.5 1 d R U P A -1
C20 C 0.7056(2) 0.5730(7) 0.500000 0.063(2) Uani 1 2 d S T P . .
C21 C 0.6011(3) 0.3725(9) 0.500000 0.089(3) Uani 1 2 d S TU P . .
C22 C 0.5679(3) 0.8623(7) 0.500000 0.055(2) Uani 1 2 d S T P . .
C23 C 0.5885(7) 0.6369(18) 0.2978(17) 0.063(7) Uani 0.32(2) 1 d . . P A 1
O7 O 0.5821(9) 0.5316(18) 0.2611(12) 0.089(6) Uani 0.25 1 d . . P . .
O8 O 0.5953(7) 0.7363(18) 0.2685(11) 0.139(5) Uani 0.5 1 d . U P . .
C24 C 0.6231(11) 0.696(3) 0.306(2) 0.049(11) Uani 0.18(2) 1 d . U P A 2
O10 O 0.6584(11) 0.689(4) 0.2525(19) 0.155(12) Uani 0.25 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1W 2.079(5) . ?
Co1 O2 2.095(4) 3_646 ?
Co1 O1 2.108(4) . ?
Co1 N1 2.128(5) 6_556 ?
Co1 N1 2.128(5) . ?
Co1 O3 2.139(5) . ?
Co2 O5 1.981(6) 5_666 ?
Co2 O4 2.040(6) . ?
Co2 O6 2.056(5) 1_545 ?
Co2 N2 2.144(5) . ?
Co2 N2 2.144(5) 6_556 ?
N1 C1 1.314(10) . ?
N1 C5 1.331(8) . ?
N2 C12 1.300(10) . ?
N2 C8 1.309(9) . ?
O1 C20 1.238(8) . ?
O2 C20 1.248(8) . ?
O3 C21 1.218(10) . ?
O4 C21 1.264(10) . ?
O5 C22 1.210(9) . ?
O6 C22 1.251(8) . ?
O1W H1WA 0.7786 . ?
O1W H1WB 0.7787 . ?
C1 C2 1.404(11) . ?
C1 H1A 0.9500 . ?
C2 C3 1.356(15) . ?
C2 H2A 0.9500 . ?
C3 C4 1.395(16) . ?
C3 C6 1.411(16) . ?
C3 C7 1.937(11) . ?
C4 C5 1.387(13) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C6 1.10(3) 6_557 ?
C6 C7 1.135(17) . ?
C6 H6A 0.9600 . ?
C7 H7A 0.9601 . ?
C8 C9 1.381(10) . ?
C8 H8A 0.9500 . ?
C9 C10 1.299(14) . ?
C9 H9A 0.9500 . ?
C10 C11 1.334(15) . ?
C10 C13 1.486(17) . ?
C10 C14 1.548(16) . ?
C11 C12 1.446(13) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 0.97(2) . ?
C13 C13 0.98(3) 6 ?
C13 C14 1.280(19) 6 ?
C13 H13A 0.9850 . ?
C14 C14 0.72(3) 6 ?
C14 H14A 0.9601 . ?
C14 H14A 0.6773(14) 6 ?
C15 C19 1.550(11) . ?
C15 C16 1.583(12) . ?
C15 C20 1.594(11) . ?
C15 H15A 0.9990 . ?
C16 C18 1.549(13) . ?
C16 C21 1.611(12) . ?
C16 H16A 0.9602 . ?
C17 C18 1.219(16) . ?
C17 C22 1.531(13) . ?
C17 C19 1.684(16) . ?
C17 H17A 0.9601 . ?
C18 C23 1.70(2) . ?
C18 H18A 0.9599 . ?
C19 H19A 0.9601 . ?
C19 H19B 0.9600 . ?
C23 O8 1.05(2) . ?
C23 O7 1.14(2) . ?
O8 C24 1.00(3) . ?
C24 O10 1.22(4) . ?

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
O1W Co1 O2 89.73(19) . 3_646 ?
O1W Co1 O1 177.24(19) . . ?
O2 Co1 O1 87.51(16) 3_646 . ?
O1W Co1 N1 91.71(14) . 6_556 ?
O2 Co1 N1 88.12(13) 3_646 6_556 ?
O1 Co1 N1 88.20(14) . 6_556 ?
O1W Co1 N1 91.71(14) . . ?
O2 Co1 N1 88.12(13) 3_646 . ?
O1 Co1 N1 88.20(14) . . ?
N1 Co1 N1 174.9(3) 6_556 . ?
O1W Co1 O3 79.44(19) . . ?
O2 Co1 O3 169.17(16) 3_646 . ?
O1 Co1 O3 103.33(16) . . ?
N1 Co1 O3 92.16(13) 6_556 . ?
N1 Co1 O3 92.17(13) . . ?
O5 Co2 O4 99.4(3) 5_666 . ?
O5 Co2 O6 123.5(3) 5_666 1_545 ?
O4 Co2 O6 137.1(2) . 1_545 ?
O5 Co2 N2 89.67(12) 5_666 . ?
O4 Co2 N2 90.37(17) . . ?
O6 Co2 N2 89.92(16) 1_545 . ?
O5 Co2 N2 89.67(12) 5_666 6_556 ?
O4 Co2 N2 90.37(17) . 6_556 ?
O6 Co2 N2 89.92(16) 1_545 6_556 ?
N2 Co2 N2 179.1(3) . 6_556 ?
C1 N1 C5 116.7(7) . . ?
C1 N1 Co1 122.3(5) . . ?
C5 N1 Co1 120.9(6) . . ?
C12 N2 C8 115.5(7) . . ?
C12 N2 Co2 120.7(6) . . ?
C8 N2 Co2 123.8(5) . . ?
C20 O1 Co1 133.0(4) . . ?
C20 O2 Co1 130.6(4) . 3_656 ?
C21 O3 Co1 131.0(5) . . ?
C21 O4 Co2 101.3(5) . . ?
C22 O5 Co2 178.6(7) . 5_666 ?
C22 O6 Co2 116.2(4) . 1_565 ?
Co1 O1W H1WA 116.1 . . ?
Co1 O1W H1WB 115.8 . . ?
H1WA O1W H1WB 128.1 . . ?
N1 C1 C2 123.0(9) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 121.7(11) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C2 C3 C4 114.4(9) . . ?
C2 C3 C6 145.0(14) . . ?
C4 C3 C6 100.4(11) . . ?
C2 C3 C7 110.0(11) . . ?
C4 C3 C7 135.6(10) . . ?
C6 C3 C7 35.4(7) . . ?
C5 C4 C3 121.3(9) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
N1 C5 C4 122.8(10) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
C6 C6 C7 61.0(8) 6_557 . ?
C6 C6 C3 159.4(9) 6_557 . ?
C7 C6 C3 98.5(12) . . ?
C6 C6 H6A 70.2 6_557 . ?
C7 C6 H6A 131.2 . . ?
C3 C6 H6A 130.3 . . ?
C6 C7 C6 58.1(15) 6_557 . ?
C6 C7 C3 46.1(8) 6_557 6_557 ?
C6 C7 C3 104.1(11) . 6_557 ?
C6 C7 C3 104.1(11) 6_557 . ?
C6 C7 C3 46.1(8) . . ?
C3 C7 C3 150.2(12) 6_557 . ?
C6 C7 H7A 146.0 6_557 . ?
C6 C7 H7A 146.0 . . ?
C3 C7 H7A 104.4 6_557 . ?
C3 C7 H7A 104.4 . . ?
N2 C8 C9 123.4(9) . . ?
N2 C8 H8A 118.3 . . ?
C9 C8 H8A 118.3 . . ?
C10 C9 C8 123.6(10) . . ?
C10 C9 H9A 118.2 . . ?
C8 C9 H9A 118.2 . . ?
C9 C10 C11 114.3(9) . . ?
C9 C10 C13 146.2(14) . . ?
C11 C10 C13 99.2(13) . . ?
C9 C10 C14 109.4(12) . . ?
C11 C10 C14 136.2(13) . . ?
C13 C10 C14 37.0(8) . . ?
C10 C11 C12 121.7(10) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
N2 C12 C11 121.3(10) . . ?
N2 C12 H12A 119.3 . . ?
C11 C12 H12A 119.3 . . ?
C14 C13 C13 82.1(12) . 6 ?
C14 C13 C14 33.7(14) . 6 ?
C13 C13 C14 48.3(8) 6 6 ?
C14 C13 C10 75.0(13) . . ?
C13 C13 C10 157.0(10) 6 . ?
C14 C13 C10 108.7(14) 6 . ?
C14 C13 H13A 141.6 . . ?
C13 C13 H13A 60.0 6 . ?
C14 C13 H13A 108.1 6 . ?
C10 C13 H13A 142.7 . . ?
C14 C14 C13 98.0(12) 6 . ?
C14 C14 C13 48.4(8) 6 6 ?
C13 C14 C13 49.6(15) . 6 ?
C14 C14 C10 165.9(9) 6 . ?
C13 C14 C10 68.0(13) . . ?
C13 C14 C10 117.6(13) 6 . ?
C14 C14 H14A 44.8 6 . ?
C13 C14 H14A 142.1 . . ?
C13 C14 H14A 92.8 6 . ?
C10 C14 H14A 149.1 . . ?
C14 C14 H14A 87(2) 6 6 ?
C13 C14 H14A 171(2) . 6 ?
C13 C14 H14A 135(2) 6 6 ?
C10 C14 H14A 107(2) . 6 ?
H14A C14 H14A 42.2 . 6 ?
C19 C15 C16 105.2(7) . . ?
C19 C15 C20 118.6(7) . . ?
C16 C15 C20 99.3(6) . . ?
C19 C15 H15A 108.3 . . ?
C16 C15 H15A 107.4 . . ?
C20 C15 H15A 116.5 . . ?
C18 C16 C15 106.3(7) . . ?
C18 C16 C21 118.7(8) . . ?
C15 C16 C21 97.9(6) . . ?
C18 C16 H16A 110.7 . . ?
C15 C16 H16A 110.9 . . ?
C21 C16 H16A 111.4 . . ?
C18 C17 C22 133.9(14) . . ?
C18 C17 C19 113.7(9) . . ?
C22 C17 C19 103.2(8) . . ?
C18 C17 H17A 100.4 . . ?
C22 C17 H17A 99.6 . . ?
C19 C17 H17A 99.7 . . ?
C17 C18 C16 110.9(10) . . ?
C17 C18 C23 124.1(11) . . ?
C16 C18 C23 108.5(9) . . ?
C17 C18 H18A 110.2 . . ?
C16 C18 H18A 108.8 . . ?
C23 C18 H18A 92.4 . . ?
C15 C19 C17 99.0(7) . . ?
C15 C19 H19A 111.6 . . ?
C17 C19 H19A 112.5 . . ?
C15 C19 H19B 112.1 . . ?
C17 C19 H19B 111.9 . . ?
H19A C19 H19B 109.5 . . ?
O1 C20 O2 126.3(6) . . ?
O1 C20 C15 112.7(5) . . ?
O2 C20 C15 116.3(5) . . ?
O3 C21 O4 122.2(8) . . ?
O3 C21 C16 114.9(6) . . ?
O4 C21 C16 117.6(7) . . ?
O5 C22 O6 121.7(7) . . ?
O5 C22 C17 120.2(9) . . ?
O6 C22 C17 116.3(9) . . ?
O8 C23 O7 132(3) . . ?
O8 C23 C18 113.3(18) . . ?
O7 C23 C18 115.0(17) . . ?
O8 C24 O10 110(4) . . ?

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
C5 N1 C1 C2 -2.1(14) . . . . ?
Co1 N1 C1 C2 -176.8(8) . . . . ?
N1 C1 C2 C3 -0.4(18) . . . . ?
C1 C2 C3 C4 3.1(17) . . . . ?
C1 C2 C3 C6 177.2(17) . . . . ?
C1 C2 C3 C7 -175.6(11) . . . . ?
C2 C3 C4 C5 -3.5(16) . . . . ?
C6 C3 C4 C5 180.0(11) . . . . ?
C7 C3 C4 C5 174.8(11) . . . . ?
C1 N1 C5 C4 1.7(13) . . . . ?
Co1 N1 C5 C4 176.4(7) . . . . ?
C3 C4 C5 N1 1.2(16) . . . . ?
C2 C3 C6 C6 15(4) . . . 6_557 ?
C4 C3 C6 C6 -170.1(18) . . . 6_557 ?
C7 C3 C6 C6 3.7(16) . . . 6_557 ?
C2 C3 C6 C7 12(3) . . . . ?
C4 C3 C6 C7 -173.8(15) . . . . ?
C3 C6 C7 C6 178.5(6) . . . 6_557 ?
C6 C6 C7 C3 -1.1(5) 6_557 . . 6_557 ?
C3 C6 C7 C3 177.4(11) . . . 6_557 ?
C6 C6 C7 C3 -178.5(6) 6_557 . . . ?
C12 N2 C8 C9 2.1(11) . . . . ?
Co2 N2 C8 C9 -180.0(6) . . . . ?
N2 C8 C9 C10 1.1(13) . . . . ?
C8 C9 C10 C11 -3.5(15) . . . . ?
C8 C9 C10 C13 -176.2(16) . . . . ?
C8 C9 C10 C14 178.3(8) . . . . ?
C9 C10 C11 C12 2.8(16) . . . . ?
C13 C10 C11 C12 178.8(12) . . . . ?
C14 C10 C11 C12 -179.6(11) . . . . ?
C8 N2 C12 C11 -2.6(13) . . . . ?
Co2 N2 C12 C11 179.4(8) . . . . ?
C10 C11 C12 N2 0.2(18) . . . . ?
C9 C10 C13 C14 -9(3) . . . . ?
C11 C10 C13 C14 178.1(15) . . . . ?
C9 C10 C13 C13 -9(3) . . . 6 ?
C11 C10 C13 C13 177.6(17) . . . 6 ?
C14 C10 C13 C13 -0.5(13) . . . 6 ?
C9 C10 C13 C14 -9(3) . . . 6 ?
C11 C10 C13 C14 178.0(15) . . . 6 ?
C14 C10 C13 C14 -0.1(3) . . . 6 ?
C13 C13 C14 C14 0.011(5) 6 . . 6 ?
C10 C13 C14 C14 -179.8(5) . . . 6 ?
C14 C13 C14 C13 -0.011(5) 6 . . 6 ?
C10 C13 C14 C13 -179.8(5) . . . 6 ?
C13 C13 C14 C10 179.8(5) 6 . . . ?
C14 C13 C14 C10 179.8(5) 6 . . . ?
C9 C10 C14 C14 176(2) . . . 6 ?
C11 C10 C14 C14 -2(3) . . . 6 ?
C13 C10 C14 C14 1(2) . . . 6 ?
C9 C10 C14 C13 175.0(16) . . . . ?
C11 C10 C14 C13 -3(2) . . . . ?
C9 C10 C14 C13 175.1(14) . . . 6 ?
C11 C10 C14 C13 -3(2) . . . 6 ?
C13 C10 C14 C13 0.2(4) . . . 6 ?
C19 C15 C16 C18 11.4(9) . . . . ?
C20 C15 C16 C18 -111.7(7) . . . . ?
C19 C15 C16 C21 -111.7(7) . . . . ?
C20 C15 C16 C21 125.2(6) . . . . ?
C22 C17 C18 C16 -157.5(13) . . . . ?
C19 C17 C18 C16 -17.3(17) . . . . ?
C22 C17 C18 C23 71(2) . . . . ?
C19 C17 C18 C23 -149.2(12) . . . . ?
C15 C16 C18 C17 4.1(14) . . . . ?
C21 C16 C18 C17 112.9(12) . . . . ?
C15 C16 C18 C23 143.5(9) . . . . ?
C21 C16 C18 C23 -107.7(10) . . . . ?
C16 C15 C19 C17 -18.2(10) . . . . ?
C20 C15 C19 C17 91.6(9) . . . . ?
C18 C17 C19 C15 23.6(16) . . . . ?
C22 C17 C19 C15 175.3(9) . . . . ?
Co1 O1 C20 O2 180.0 . . . . ?
Co1 O1 C20 C15 25.3(4) . . . . ?
Co1 O2 C20 O1 0.0 3_656 . . . ?
Co1 O2 C20 C15 153.9(4) 3_656 . . . ?
C19 C15 C20 O1 163.0(6) . . . . ?
C16 C15 C20 O1 -83.9(5) . . . . ?
C19 C15 C20 O2 5.6(8) . . . . ?
C16 C15 C20 O2 118.7(5) . . . . ?
Co1 O3 C21 O4 180.0 . . . . ?
Co1 O3 C21 C16 26.4(4) . . . . ?
Co2 O4 C21 O3 0.0 . . . . ?
Co2 O4 C21 C16 153.0(5) . . . . ?
C18 C16 C21 O3 162.8(6) . . . . ?
C15 C16 C21 O3 -83.7(6) . . . . ?
C18 C16 C21 O4 7.8(9) . . . . ?
C15 C16 C21 O4 121.4(5) . . . . ?
Co2 O6 C22 O5 0.0 1_565 . . . ?
Co2 O6 C22 C17 164.6(5) 1_565 . . . ?
C18 C17 C22 O5 27.7(19) . . . . ?
C19 C17 C22 O5 -115.3(9) . . . . ?
C18 C17 C22 O6 -137.2(16) . . . . ?
C19 C17 C22 O6 79.9(9) . . . . ?
C17 C18 C23 O8 4(3) . . . . ?
C16 C18 C23 O8 -129.2(19) . . . . ?
C17 C18 C23 O7 180(2) . . . . ?
C16 C18 C23 O7 47(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA O6 0.78 1.92 2.695(7) 176.4 1_545 yes
O1W H1WB O1 0.78 1.93 2.617(7) 146.7 3_646 yes

_refine_diff_density_max         0.769
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.082




