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

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

data_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 2053355'
loop_
_audit_author_name
_audit_author_address
'Zhenyu Ji'
;Fujian Institute of Research on the Structure of Matter,  Chinese Academy of Sciences 
China
;
_audit_update_record             
;
2020-12-31 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;
_audit_creation_date             2020-12-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H20 Co2 N6 O8'
_chemical_formula_sum            'C28 H20 Co2 N6 O8'
_chemical_formula_weight         686.36
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6628 2.9049 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.23320(10)
_cell_length_b                   14.59330(10)
_cell_length_c                   31.8280(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.5300(10)
_cell_angle_gamma                90
_cell_volume                     7525.62(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18391
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      60.2360
_cell_measurement_theta_min      2.9030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;  
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            27478
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.488
_diffrn_reflns_theta_min         2.418
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7283
_reflns_number_total             8621
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         8376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²+7.9463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0734
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C19(H19), C20(H20), C22(H22), C24(H24), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.29731(2) 0.53675(2) 0.86393(2) 0.01005(6) Uani 1 1 d . . . . .
Co2 Co 0.30954(2) 0.53856(2) 0.95135(2) 0.01002(6) Uani 1 1 d . . . . .
O1 O 0.21334(7) 0.43830(8) 0.87221(4) 0.0239(3) Uani 1 1 d . . . . .
O2 O 0.21048(7) 0.45403(8) 0.94211(4) 0.0204(2) Uani 1 1 d . . . . .
O3 O -0.09539(7) 0.12555(8) 0.94399(4) 0.0201(2) Uani 1 1 d . . . . .
O4 O -0.11583(7) 0.13659(8) 0.87381(3) 0.0192(2) Uani 1 1 d . . . . .
O5 O 0.39093(7) 0.44584(8) 0.87277(3) 0.0199(2) Uani 1 1 d . . . . .
O6 O 0.38837(7) 0.43137(7) 0.94274(3) 0.0176(2) Uani 1 1 d . . . . .
O7 O 0.73112(7) 0.14552(7) 0.93881(3) 0.0182(2) Uani 1 1 d . . . . .
O8 O 0.70877(7) 0.13219(8) 0.86907(3) 0.0204(2) Uani 1 1 d . . . . .
N1 N 0.29322(8) 0.53731(9) 0.79976(4) 0.0172(3) Uani 1 1 d . . . . .
N2 N 0.27330(9) 0.50230(9) 0.73286(4) 0.0222(3) Uani 1 1 d . . . . .
N3 N 0.21181(9) 0.37921(9) 0.69591(4) 0.0218(3) Uani 1 1 d . . . . .
N4 N 0.22498(8) 0.36225(9) 0.62198(4) 0.0193(3) Uani 1 1 d . . . . .
N5 N 0.30214(8) 0.46397(8) 0.58389(4) 0.0154(3) Uani 1 1 d . . . . .
N6 N 0.31736(8) 0.47731(8) 0.51587(4) 0.0141(2) Uani 1 1 d . . . . .
C1 C 0.18387(9) 0.42205(11) 0.90707(5) 0.0167(3) Uani 1 1 d . . . . .
C2 C 0.11236(9) 0.35748(11) 0.90695(5) 0.0170(3) Uani 1 1 d . . . . .
C3 C 0.08450(10) 0.31389(12) 0.86996(5) 0.0227(3) Uani 1 1 d . . . . .
H3 H 0.109202 0.327261 0.844366 0.027 Uiso 1 1 calc R U . . .
C4 C 0.02056(10) 0.25080(12) 0.87040(5) 0.0216(3) Uani 1 1 d . . . . .
H4 H 0.000992 0.221598 0.845038 0.026 Uiso 1 1 calc R U . . .
C5 C -0.01477(9) 0.23037(10) 0.90790(5) 0.0153(3) Uani 1 1 d . . . . .
C6 C 0.01203(9) 0.27523(11) 0.94482(5) 0.0188(3) Uani 1 1 d . . . . .
H6 H -0.012931 0.262090 0.970369 0.023 Uiso 1 1 calc R U . . .
C7 C 0.07510(10) 0.33902(11) 0.94432(5) 0.0194(3) Uani 1 1 d . . . . .
H7 H 0.092978 0.370204 0.969451 0.023 Uiso 1 1 calc R U . . .
C8 C -0.08077(9) 0.15891(10) 0.90876(5) 0.0151(3) Uani 1 1 d . . . . .
C9 C 0.41673(9) 0.41255(10) 0.90783(5) 0.0141(3) Uani 1 1 d . . . . .
C10 C 0.48694(9) 0.34660(10) 0.90724(5) 0.0143(3) Uani 1 1 d . . . . .
C11 C 0.53145(9) 0.32384(10) 0.94444(5) 0.0151(3) Uani 1 1 d . . . . .
H11 H 0.515691 0.348096 0.970453 0.018 Uiso 1 1 calc R U . . .
C12 C 0.59895(9) 0.26563(10) 0.94360(5) 0.0153(3) Uani 1 1 d . . . . .
H12 H 0.629768 0.250520 0.968994 0.018 Uiso 1 1 calc R U . . .
C13 C 0.62154(9) 0.22926(10) 0.90532(5) 0.0144(3) Uani 1 1 d . . . . .
C14 C 0.57674(10) 0.25199(11) 0.86818(5) 0.0184(3) Uani 1 1 d . . . . .
H14 H 0.591946 0.227019 0.842199 0.022 Uiso 1 1 calc R U . . .
C15 C 0.50991(10) 0.31100(11) 0.86891(5) 0.0181(3) Uani 1 1 d . . . . .
H15 H 0.479836 0.327187 0.843439 0.022 Uiso 1 1 calc R U . . .
C16 C 0.69293(9) 0.16443(10) 0.90425(5) 0.0149(3) Uani 1 1 d . . . . .
C17 C 0.29063(13) 0.37033(11) 0.78386(5) 0.0275(4) Uani 1 1 d . . . . .
H17A H 0.315511 0.363714 0.812544 0.041 Uiso 1 1 calc R U . . .
H17B H 0.325021 0.338922 0.764103 0.041 Uiso 1 1 calc R U . . .
H17C H 0.235307 0.343197 0.782229 0.041 Uiso 1 1 calc R U . . .
C18 C 0.28469(10) 0.46871(10) 0.77285(5) 0.0163(3) Uani 1 1 d . . . . .
C19 C 0.28588(15) 0.61676(13) 0.77652(6) 0.0389(5) Uani 1 1 d . . . . .
H19 H 0.288428 0.676844 0.788009 0.047 Uiso 1 1 calc R U . . .
C20 C 0.27461(16) 0.59737(12) 0.73523(6) 0.0416(6) Uani 1 1 d . . . . .
H20 H 0.268784 0.639652 0.712549 0.050 Uiso 1 1 calc R U . . .
C21 C 0.25973(10) 0.45310(10) 0.69492(5) 0.0189(3) Uani 1 1 d . . . . .
C22 C 0.29357(10) 0.48547(11) 0.65893(5) 0.0195(3) Uani 1 1 d . . . . .
H22 H 0.328716 0.537542 0.659133 0.023 Uiso 1 1 calc R U . . .
C23 C 0.27253(9) 0.43652(10) 0.62265(5) 0.0156(3) Uani 1 1 d . . . . .
C24 C 0.19780(11) 0.33749(11) 0.65886(5) 0.0221(3) Uani 1 1 d . . . . .
H24 H 0.164563 0.283911 0.658830 0.027 Uiso 1 1 calc R U . . .
C25 C 0.37029(10) 0.52056(11) 0.57933(5) 0.0185(3) Uani 1 1 d . . . . .
H25 H 0.403856 0.548460 0.601249 0.022 Uiso 1 1 calc R U . . .
C26 C 0.37899(9) 0.52773(10) 0.53762(5) 0.0167(3) Uani 1 1 d . . . . .
H26 H 0.420742 0.561917 0.525025 0.020 Uiso 1 1 calc R U . . .
C27 C 0.27176(9) 0.43936(10) 0.54402(5) 0.0140(3) Uani 1 1 d . . . . .
C28 C 0.19687(9) 0.38334(11) 0.53379(5) 0.0187(3) Uani 1 1 d . . . . .
H28A H 0.209473 0.318581 0.539213 0.028 Uiso 1 1 calc R U . . .
H28B H 0.179085 0.391518 0.504046 0.028 Uiso 1 1 calc R U . . .
H28C H 0.152619 0.402939 0.551373 0.028 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 Co2 2.7773(3) . ?
Co1 O1 2.0089(11) . ?
Co1 O4 2.0385(11) 3 ?
Co1 O5 2.0240(11) . ?
Co1 O8 2.0151(11) 3_455 ?
Co1 N1 2.0394(13) . ?
Co2 O2 2.0336(11) . ?
Co2 O3 2.0231(11) 3 ?
Co2 O6 2.0500(10) . ?
Co2 O7 2.0381(10) 3_455 ?
Co2 N6 2.0626(13) 6_566 ?
O1 C1 1.2576(19) . ?
O2 C1 1.2604(19) . ?
O3 C8 1.2583(18) . ?
O4 C8 1.2609(19) . ?
O5 C9 1.2645(18) . ?
O6 C9 1.2590(18) . ?
O7 C16 1.2597(18) . ?
O8 C16 1.2557(18) . ?
N1 C18 1.3192(19) . ?
N1 C19 1.377(2) . ?
N2 C18 1.3660(19) . ?
N2 C20 1.389(2) . ?
N2 C21 1.411(2) . ?
N3 C21 1.331(2) . ?
N3 C24 1.334(2) . ?
N4 C23 1.330(2) . ?
N4 C24 1.329(2) . ?
N5 C23 1.4095(19) . ?
N5 C25 1.3952(19) . ?
N5 C27 1.3804(19) . ?
N6 C26 1.3916(19) . ?
N6 C27 1.3187(19) . ?
C1 C2 1.495(2) . ?
C2 C3 1.389(2) . ?
C2 C7 1.393(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(2) . ?
C5 C6 1.392(2) . ?
C5 C8 1.497(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(2) . ?
C7 H7 0.9500 . ?
C9 C10 1.4927(19) . ?
C10 C11 1.389(2) . ?
C10 C15 1.398(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(2) . ?
C13 C14 1.390(2) . ?
C13 C16 1.4981(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(2) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C18 1.480(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.346(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.348(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.484(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 Co2 83.26(3) . . ?
O1 Co1 O4 163.63(5) . 3 ?
O1 Co1 O5 91.30(5) . . ?
O1 Co1 O8 89.46(5) . 3_455 ?
O1 Co1 N1 98.84(5) . . ?
O4 Co1 Co2 80.37(3) 3 . ?
O4 Co1 N1 97.53(5) 3 . ?
O5 Co1 Co2 81.97(3) . . ?
O5 Co1 O4 86.60(5) . 3 ?
O5 Co1 N1 96.87(5) . . ?
O8 Co1 Co2 85.39(3) 3_455 . ?
O8 Co1 O4 89.06(5) 3_455 3 ?
O8 Co1 O5 167.16(5) 3_455 . ?
O8 Co1 N1 95.68(5) 3_455 . ?
N1 Co1 Co2 177.64(4) . . ?
O2 Co2 Co1 80.92(3) . . ?
O2 Co2 O6 90.71(5) . . ?
O2 Co2 O7 87.56(5) . 3_455 ?
O2 Co2 N6 94.34(5) . 6_566 ?
O3 Co2 Co1 84.14(3) 3 . ?
O3 Co2 O2 165.00(5) 3 . ?
O3 Co2 O6 88.65(5) 3 . ?
O3 Co2 O7 88.19(5) 3 3_455 ?
O3 Co2 N6 100.66(5) 3 6_566 ?
O6 Co2 Co1 82.27(3) . . ?
O6 Co2 N6 92.68(5) . 6_566 ?
O7 Co2 Co1 78.81(3) 3_455 . ?
O7 Co2 O6 161.04(4) 3_455 . ?
O7 Co2 N6 106.28(5) 3_455 6_566 ?
N6 Co2 Co1 172.99(4) 6_566 . ?
C1 O1 Co1 123.27(10) . . ?
C1 O2 Co2 125.27(10) . . ?
C8 O3 Co2 122.21(10) . 3_445 ?
C8 O4 Co1 126.23(10) . 3_445 ?
C9 O5 Co1 125.41(10) . . ?
C9 O6 Co2 123.34(10) . . ?
C16 O7 Co2 127.34(10) . 3_545 ?
C16 O8 Co1 121.16(10) . 3_545 ?
C18 N1 Co1 130.00(11) . . ?
C18 N1 C19 106.74(14) . . ?
C19 N1 Co1 122.55(11) . . ?
C18 N2 C20 107.87(13) . . ?
C18 N2 C21 128.33(14) . . ?
C20 N2 C21 123.77(14) . . ?
C21 N3 C24 114.63(14) . . ?
C24 N4 C23 115.54(14) . . ?
C25 N5 C23 125.07(13) . . ?
C27 N5 C23 127.51(13) . . ?
C27 N5 C25 107.41(12) . . ?
C26 N6 Co2 123.58(10) . 6_565 ?
C27 N6 Co2 128.79(10) . 6_565 ?
C27 N6 C26 107.49(12) . . ?
O1 C1 O2 125.63(14) . . ?
O1 C1 C2 117.00(14) . . ?
O2 C1 C2 117.35(14) . . ?
C3 C2 C1 120.20(14) . . ?
C3 C2 C7 119.95(14) . . ?
C7 C2 C1 119.83(14) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.98(15) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.00(15) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.07(14) . . ?
C4 C5 C8 119.98(14) . . ?
C6 C5 C8 119.95(14) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.96(14) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.00(15) . . ?
C6 C7 H7 120.0 . . ?
O3 C8 O4 125.92(14) . . ?
O3 C8 C5 117.42(13) . . ?
O4 C8 C5 116.65(13) . . ?
O5 C9 C10 116.63(13) . . ?
O6 C9 O5 125.16(13) . . ?
O6 C9 C10 118.21(13) . . ?
C11 C10 C9 120.07(13) . . ?
C11 C10 C15 120.16(14) . . ?
C15 C10 C9 119.71(13) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.99(14) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.92(14) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C16 120.29(13) . . ?
C14 C13 C12 119.94(13) . . ?
C14 C13 C16 119.76(14) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.20(14) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.78(14) . . ?
C14 C15 H15 120.1 . . ?
O7 C16 C13 117.27(13) . . ?
O8 C16 O7 125.45(14) . . ?
O8 C16 C13 117.27(13) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
N1 C18 N2 109.60(13) . . ?
N1 C18 C17 125.45(14) . . ?
N2 C18 C17 124.89(14) . . ?
N1 C19 H19 124.8 . . ?
C20 C19 N1 110.48(16) . . ?
C20 C19 H19 124.8 . . ?
N2 C20 H20 127.4 . . ?
C19 C20 N2 105.29(15) . . ?
C19 C20 H20 127.4 . . ?
N3 C21 N2 116.92(14) . . ?
N3 C21 C22 123.96(14) . . ?
C22 C21 N2 119.07(14) . . ?
C21 C22 H22 122.4 . . ?
C23 C22 C21 115.13(15) . . ?
C23 C22 H22 122.4 . . ?
N4 C23 N5 116.51(13) . . ?
N4 C23 C22 123.22(14) . . ?
C22 C23 N5 120.27(14) . . ?
N3 C24 H24 116.2 . . ?
N4 C24 N3 127.50(15) . . ?
N4 C24 H24 116.2 . . ?
N5 C25 H25 126.9 . . ?
C26 C25 N5 106.27(13) . . ?
C26 C25 H25 126.9 . . ?
N6 C26 H26 125.3 . . ?
C25 C26 N6 109.47(13) . . ?
C25 C26 H26 125.3 . . ?
N5 C27 C28 125.89(13) . . ?
N6 C27 N5 109.36(13) . . ?
N6 C27 C28 124.67(13) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 O2 -11.2(2) . . . . ?
Co1 O1 C1 C2 170.34(10) . . . . ?
Co1 O4 C8 O3 -2.7(2) 3_445 . . . ?
Co1 O4 C8 C5 176.13(9) 3_445 . . . ?
Co1 O5 C9 O6 -0.5(2) . . . . ?
Co1 O5 C9 C10 -179.81(10) . . . . ?
Co1 O8 C16 O7 3.5(2) 3_545 . . . ?
Co1 O8 C16 C13 -175.11(10) 3_545 . . . ?
Co1 N1 C18 N2 171.25(11) . . . . ?
Co1 N1 C18 C17 -11.6(2) . . . . ?
Co1 N1 C19 C20 -172.55(16) . . . . ?
Co2 O2 C1 O1 -1.2(2) . . . . ?
Co2 O2 C1 C2 177.29(10) . . . . ?
Co2 O3 C8 O4 -7.8(2) 3_445 . . . ?
Co2 O3 C8 C5 173.36(10) 3_445 . . . ?
Co2 O6 C9 O5 -12.4(2) . . . . ?
Co2 O6 C9 C10 166.96(10) . . . . ?
Co2 O7 C16 O8 -15.6(2) 3_545 . . . ?
Co2 O7 C16 C13 163.08(10) 3_545 . . . ?
Co2 N6 C26 C25 -176.26(11) 6_565 . . . ?
Co2 N6 C27 N5 175.76(9) 6_565 . . . ?
Co2 N6 C27 C28 -7.3(2) 6_565 . . . ?
O1 C1 C2 C3 4.0(2) . . . . ?
O1 C1 C2 C7 -177.84(15) . . . . ?
O2 C1 C2 C3 -174.60(15) . . . . ?
O2 C1 C2 C7 3.6(2) . . . . ?
O5 C9 C10 C11 164.72(14) . . . . ?
O5 C9 C10 C15 -12.5(2) . . . . ?
O6 C9 C10 C11 -14.7(2) . . . . ?
O6 C9 C10 C15 168.10(14) . . . . ?
N1 C19 C20 N2 1.2(3) . . . . ?
N2 C21 C22 C23 -175.79(15) . . . . ?
N3 C21 C22 C23 1.6(2) . . . . ?
N5 C25 C26 N6 0.40(17) . . . . ?
C1 C2 C3 C4 177.03(15) . . . . ?
C1 C2 C7 C6 -176.22(15) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C3 C2 C7 C6 1.9(2) . . . . ?
C3 C4 C5 C6 2.1(3) . . . . ?
C3 C4 C5 C8 -176.91(15) . . . . ?
C4 C5 C6 C7 -1.2(2) . . . . ?
C4 C5 C8 O3 161.65(15) . . . . ?
C4 C5 C8 O4 -17.3(2) . . . . ?
C5 C6 C7 C2 -0.8(2) . . . . ?
C6 C5 C8 O3 -17.3(2) . . . . ?
C6 C5 C8 O4 163.77(14) . . . . ?
C7 C2 C3 C4 -1.1(3) . . . . ?
C8 C5 C6 C7 177.73(14) . . . . ?
C9 C10 C11 C12 -177.18(14) . . . . ?
C9 C10 C15 C14 177.98(14) . . . . ?
C10 C11 C12 C13 -0.6(2) . . . . ?
C11 C10 C15 C14 0.7(2) . . . . ?
C11 C12 C13 C14 0.5(2) . . . . ?
C11 C12 C13 C16 -178.37(13) . . . . ?
C12 C13 C14 C15 0.3(2) . . . . ?
C12 C13 C16 O7 -0.6(2) . . . . ?
C12 C13 C16 O8 178.13(14) . . . . ?
C13 C14 C15 C10 -0.9(2) . . . . ?
C14 C13 C16 O7 -179.48(14) . . . . ?
C14 C13 C16 O8 -0.7(2) . . . . ?
C15 C10 C11 C12 0.0(2) . . . . ?
C16 C13 C14 C15 179.17(14) . . . . ?
C18 N1 C19 C20 -1.3(3) . . . . ?
C18 N2 C20 C19 -0.6(2) . . . . ?
C18 N2 C21 N3 38.5(3) . . . . ?
C18 N2 C21 C22 -144.01(17) . . . . ?
C19 N1 C18 N2 0.9(2) . . . . ?
C19 N1 C18 C17 178.09(18) . . . . ?
C20 N2 C18 N1 -0.2(2) . . . . ?
C20 N2 C18 C17 -177.41(18) . . . . ?
C20 N2 C21 N3 -139.41(19) . . . . ?
C20 N2 C21 C22 38.1(3) . . . . ?
C21 N2 C18 N1 -178.33(15) . . . . ?
C21 N2 C18 C17 4.5(3) . . . . ?
C21 N2 C20 C19 177.64(19) . . . . ?
C21 N3 C24 N4 -1.1(3) . . . . ?
C21 C22 C23 N4 -1.6(2) . . . . ?
C21 C22 C23 N5 178.90(14) . . . . ?
C23 N4 C24 N3 1.1(3) . . . . ?
C23 N5 C25 C26 178.31(14) . . . . ?
C23 N5 C27 N6 -178.45(14) . . . . ?
C23 N5 C27 C28 4.7(2) . . . . ?
C24 N3 C21 N2 177.08(15) . . . . ?
C24 N3 C21 C22 -0.3(2) . . . . ?
C24 N4 C23 N5 179.93(14) . . . . ?
C24 N4 C23 C22 0.4(2) . . . . ?
C25 N5 C23 N4 -159.78(14) . . . . ?
C25 N5 C23 C22 19.7(2) . . . . ?
C25 N5 C27 N6 0.16(17) . . . . ?
C25 N5 C27 C28 -176.69(15) . . . . ?
C26 N6 C27 N5 0.09(16) . . . . ?
C26 N6 C27 C28 176.99(14) . . . . ?
C27 N5 C23 N4 18.6(2) . . . . ?
C27 N5 C23 C22 -161.88(15) . . . . ?
C27 N5 C25 C26 -0.35(17) . . . . ?
C27 N6 C26 C25 -0.31(17) . . . . ?

_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_I
_database_code_depnum_ccdc_archive 'CCDC 2053456'
loop_
_audit_author_name
_audit_author_address
'Zhenyu Ji'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2021-01-01 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        'C28 H22 Co2 N6 O8'
_chemical_name_common            'C28 H22 Co2 N6 O8'
_chemical_melting_point          'C28 H22 Co2 N6 O8'
_chemical_formula_moiety         'C28 H22 Co2 N6 O8'
_chemical_formula_sum            'C28 H22 Co2 N6 O8'
_chemical_formula_weight         688.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6628 2.9049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.0100(4)
_cell_length_b                   18.7883(5)
_cell_length_c                   16.0273(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.972(3)
_cell_angle_gamma                90
_cell_volume                     2997.91(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18391
_cell_measurement_theta_min      2.9030
_cell_measurement_theta_max      60.2360

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    6.409
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.69895
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.3405
_diffrn_radiation_type           GaK\a
_diffrn_source                   'micro-focus metaljet'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            21835
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.161
_diffrn_reflns_theta_max         60.655
_diffrn_reflns_theta_full        53.543
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6636
_reflns_number_gt                4336
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0599P)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         6636
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1143
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.52253(3) 0.27882(2) 0.34050(2) 0.02931(11) Uani 1 1 d . . . . .
Co2 Co 0.47913(3) 0.27742(2) 1.15702(2) 0.02941(11) Uani 1 1 d . . . . .
O1 O 0.35240(19) 0.33981(9) 1.30918(13) 0.0515(5) Uani 1 1 d . . . . .
O2 O 0.32184(19) 0.34263(9) 1.16928(12) 0.0524(5) Uani 1 1 d . . . . .
O3 O 0.1245(2) 0.68729(9) 1.32513(10) 0.0508(5) Uani 1 1 d . . . . .
O4 O 0.09244(18) 0.68958(8) 1.18557(10) 0.0418(4) Uani 1 1 d . . . . .
O5 O 0.68397(19) 0.21426(8) 0.33291(11) 0.0454(5) Uani 1 1 d . . . . .
O6 O 0.6477(2) 0.21689(9) 0.19353(12) 0.0519(5) Uani 1 1 d . . . . .
O7 O 0.90886(19) -0.13240(9) 0.31440(11) 0.0479(5) Uani 1 1 d . . . . .
O8 O 0.87946(19) -0.12915(8) 0.17446(11) 0.0476(5) Uani 1 1 d . . . . .
N1 N 0.5244(2) 0.27474(10) 1.03538(12) 0.0395(5) Uani 1 1 d . . . . .
N2 N 0.5459(2) 0.24586(12) 0.90519(12) 0.0427(5) Uani 1 1 d . . . . .
N3 N 0.4842(2) 0.14890(12) 0.81967(12) 0.0449(5) Uani 1 1 d . . . . .
H3 H 0.477860 0.123697 0.863875 0.054 Uiso 1 1 calc R U . . .
N4 N 0.4646(2) 0.15616(12) 0.67206(12) 0.0450(5) Uani 1 1 d . . . . .
H4 H 0.444830 0.135779 0.624323 0.054 Uiso 1 1 calc R U . . .
N5 N 0.5060(2) 0.26029(12) 0.60100(11) 0.0425(5) Uani 1 1 d . . . . .
N6 N 0.5124(2) 0.28366(10) 0.46761(12) 0.0370(5) Uani 1 1 d . . . . .
C1 C 0.3146(2) 0.36938(13) 1.24115(17) 0.0399(6) Uani 1 1 d . . . . .
C2 C 0.2625(2) 0.44400(12) 1.24402(15) 0.0379(6) Uani 1 1 d . . . . .
C3 C 0.2301(3) 0.48213(13) 1.17156(16) 0.0453(6) Uani 1 1 d . . . . .
H3A H 0.237043 0.460713 1.119878 0.054 Uiso 1 1 calc R U . . .
C4 C 0.1875(3) 0.55150(13) 1.17456(15) 0.0436(6) Uani 1 1 d . . . . .
H4A H 0.164533 0.576359 1.124971 0.052 Uiso 1 1 calc R U . . .
C5 C 0.1787(3) 0.58460(12) 1.25085(14) 0.0360(5) Uani 1 1 d . . . . .
C6 C 0.2116(3) 0.54638(14) 1.32389(16) 0.0532(8) Uani 1 1 d . . . . .
H6 H 0.205137 0.567901 1.375572 0.064 Uiso 1 1 calc R U . . .
C7 C 0.2537(3) 0.47684(14) 1.32073(16) 0.0537(8) Uani 1 1 d . . . . .
H7 H 0.276264 0.451753 1.370216 0.064 Uiso 1 1 calc R U . . .
C8 C 0.1292(2) 0.65979(12) 1.25403(15) 0.0366(5) Uani 1 1 d . . . . .
C9 C 0.3632(3) 0.18451(17) 0.97561(15) 0.0580(8) Uani 1 1 d . . . . .
H9A H 0.398035 0.137641 0.987981 0.087 Uiso 1 1 calc R U . . .
H9B H 0.309900 0.184124 0.922247 0.087 Uiso 1 1 calc R U . . .
H9C H 0.308611 0.198967 1.018413 0.087 Uiso 1 1 calc R U . . .
C10 C 0.4754(2) 0.23477(13) 0.97283(14) 0.0347(5) Uani 1 1 d . . . . .
C11 C 0.6308(3) 0.31228(18) 1.00792(17) 0.0701(10) Uani 1 1 d . . . . .
H11 H 0.684643 0.344529 1.040005 0.084 Uiso 1 1 calc R U . . .
C12 C 0.6440(4) 0.29499(18) 0.92806(17) 0.0705(10) Uani 1 1 d . . . . .
H12 H 0.707188 0.312785 0.894847 0.085 Uiso 1 1 calc R U . . .
C13 C 0.5195(3) 0.21582(14) 0.82421(15) 0.0390(6) Uani 1 1 d . . . . .
C14 C 0.5329(3) 0.25703(16) 0.75367(13) 0.0427(6) Uani 1 1 d . . . . .
H14 H 0.560490 0.304289 0.757308 0.051 Uiso 1 1 calc R U . . .
C15 C 0.5023(3) 0.22299(14) 0.67774(15) 0.0396(6) Uani 1 1 d . . . . .
C16 C 0.4586(3) 0.12190(16) 0.74324(15) 0.0482(7) Uani 1 1 d . . . . .
H16 H 0.434028 0.074176 0.739554 0.058 Uiso 1 1 calc R U . . .
C17 C 0.5579(3) 0.15793(13) 0.50708(15) 0.0542(8) Uani 1 1 d . . . . .
H17A H 0.575902 0.153509 0.449627 0.081 Uiso 1 1 d R U . . .
H17B H 0.476952 0.131229 0.492937 0.081 Uiso 1 1 d R U . . .
H17C H 0.636132 0.144139 0.543247 0.081 Uiso 1 1 d R U . . .
C18 C 0.5232(3) 0.23286(13) 0.52397(14) 0.0355(5) Uani 1 1 d . . . . .
C19 C 0.4889(3) 0.34595(14) 0.50885(16) 0.0550(8) Uani 1 1 d . . . . .
H19 H 0.476158 0.390371 0.483658 0.066 Uiso 1 1 calc R U . . .
C20 C 0.4872(3) 0.33271(15) 0.59104(16) 0.0584(8) Uani 1 1 d . . . . .
H20 H 0.475641 0.365727 0.632916 0.070 Uiso 1 1 calc R U . . .
C21 C 0.8767(2) -0.10152(12) 0.24646(16) 0.0387(6) Uani 1 1 d . . . . .
C22 C 0.8339(2) -0.02548(12) 0.24932(14) 0.0358(5) Uani 1 1 d . . . . .
C23 C 0.7710(3) 0.00735(13) 0.17862(15) 0.0462(7) Uani 1 1 d . . . . .
H23 H 0.757890 -0.017561 0.128295 0.055 Uiso 1 1 calc R U . . .
C24 C 0.7278(3) 0.07674(13) 0.18234(16) 0.0450(6) Uani 1 1 d . . . . .
H24 H 0.684161 0.098133 0.134756 0.054 Uiso 1 1 calc R U . . .
C25 C 0.7490(2) 0.11497(12) 0.25660(15) 0.0348(5) Uani 1 1 d . . . . .
C26 C 0.8139(3) 0.08238(13) 0.32671(16) 0.0496(7) Uani 1 1 d . . . . .
H26 H 0.829447 0.107636 0.376680 0.060 Uiso 1 1 calc R U . . .
C27 C 0.8557(3) 0.01258(13) 0.32306(16) 0.0517(7) Uani 1 1 d . . . . .
H27 H 0.898970 -0.008961 0.370679 0.062 Uiso 1 1 calc R U . . .
C28 C 0.6911(3) 0.18792(12) 0.26101(16) 0.0380(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O8 2.0145(16) 2_655 ?
Co1 O5 2.0343(17) . ?
Co1 O4 2.0518(16) 2_546 ?
Co1 N6 2.0523(19) . ?
Co1 O1 2.0707(18) 1_554 ?
Co1 Co2 2.9276(4) 1_554 ?
Co2 O2 2.0206(17) . ?
Co2 O3 2.0221(17) 2_547 ?
Co2 N1 2.0477(19) . ?
Co2 O7 2.0569(17) 2_656 ?
Co2 O6 2.0679(19) 1_556 ?
O1 C1 1.247(3) . ?
O2 C1 1.266(3) . ?
O3 C8 1.256(3) . ?
O4 C8 1.252(3) . ?
O5 C28 1.263(3) . ?
O6 C28 1.248(3) . ?
O7 C21 1.246(3) . ?
O8 C21 1.268(3) . ?
N1 C10 1.307(3) . ?
N1 C11 1.386(3) . ?
N2 C10 1.369(3) . ?
N2 C12 1.370(3) . ?
N2 C13 1.415(3) . ?
N3 C13 1.306(3) . ?
N3 C16 1.326(3) . ?
N4 C15 1.311(3) . ?
N4 C16 1.317(3) . ?
N5 C18 1.365(3) . ?
N5 C20 1.381(3) . ?
N5 C15 1.419(3) . ?
N6 C18 1.311(3) . ?
N6 C19 1.376(3) . ?
C1 C2 1.498(3) . ?
C2 C3 1.374(3) . ?
C2 C7 1.387(3) . ?
C3 C4 1.373(3) . ?
C4 C5 1.383(3) . ?
C5 C6 1.384(3) . ?
C5 C8 1.499(3) . ?
C6 C7 1.375(4) . ?
C9 C10 1.471(4) . ?
C11 C12 1.340(4) . ?
C13 C14 1.388(3) . ?
C14 C15 1.381(3) . ?
C17 C18 1.482(3) . ?
C19 C20 1.342(3) . ?
C21 C22 1.494(3) . ?
C22 C27 1.379(3) . ?
C22 C23 1.383(3) . ?
C23 C24 1.377(3) . ?
C24 C25 1.387(3) . ?
C25 C26 1.381(3) . ?
C25 C28 1.493(3) . ?
C26 C27 1.380(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Co1 O5 96.02(7) 2_655 . ?
O8 Co1 O4 161.24(7) 2_655 2_546 ?
O5 Co1 O4 86.15(7) . 2_546 ?
O8 Co1 N6 98.91(8) 2_655 . ?
O5 Co1 N6 101.96(8) . . ?
O4 Co1 N6 98.85(7) 2_546 . ?
O8 Co1 O1 83.95(7) 2_655 1_554 ?
O5 Co1 O1 162.54(8) . 1_554 ?
O4 Co1 O1 88.46(7) 2_546 1_554 ?
N6 Co1 O1 95.27(8) . 1_554 ?
O8 Co1 Co2 84.92(5) 2_655 1_554 ?
O5 Co1 Co2 88.31(5) . 1_554 ?
O4 Co1 Co2 76.51(5) 2_546 1_554 ?
N6 Co1 Co2 168.52(6) . 1_554 ?
O1 Co1 Co2 74.28(6) 1_554 1_554 ?
O2 Co2 O3 94.44(8) . 2_547 ?
O2 Co2 N1 111.07(8) . . ?
O3 Co2 N1 106.37(7) 2_547 . ?
O2 Co2 O7 83.75(7) . 2_656 ?
O3 Co2 O7 159.12(7) 2_547 2_656 ?
N1 Co2 O7 93.60(8) . 2_656 ?
O2 Co2 O6 157.96(8) . 1_556 ?
O3 Co2 O6 85.12(8) 2_547 1_556 ?
N1 Co2 O6 90.05(8) . 1_556 ?
O7 Co2 O6 88.87(7) 2_656 1_556 ?
O2 Co2 Co1 86.14(6) . 1_556 ?
O3 Co2 Co1 83.69(5) 2_547 1_556 ?
N1 Co2 Co1 158.77(7) . 1_556 ?
O7 Co2 Co1 75.43(5) 2_656 1_556 ?
O6 Co2 Co1 71.90(5) 1_556 1_556 ?
C1 O1 Co1 128.73(18) . 1_556 ?
C1 O2 Co2 116.63(16) . . ?
C8 O3 Co2 122.74(16) . 2_557 ?
C8 O4 Co1 130.63(15) . 2_556 ?
C28 O5 Co1 114.14(16) . . ?
C28 O6 Co2 133.30(18) . 1_554 ?
C21 O7 Co2 131.54(16) . 2_646 ?
C21 O8 Co1 121.09(16) . 2_645 ?
C10 N1 C11 106.7(2) . . ?
C10 N1 Co2 129.95(17) . . ?
C11 N1 Co2 122.90(17) . . ?
C10 N2 C12 107.7(2) . . ?
C10 N2 C13 127.1(2) . . ?
C12 N2 C13 125.1(2) . . ?
C13 N3 C16 116.4(2) . . ?
C15 N4 C16 116.5(2) . . ?
C18 N5 C20 107.21(19) . . ?
C18 N5 C15 127.9(2) . . ?
C20 N5 C15 124.8(2) . . ?
C18 N6 C19 107.1(2) . . ?
C18 N6 Co1 129.99(15) . . ?
C19 N6 Co1 122.89(16) . . ?
O1 C1 O2 125.3(2) . . ?
O1 C1 C2 117.7(2) . . ?
O2 C1 C2 116.9(2) . . ?
C3 C2 C7 119.1(2) . . ?
C3 C2 C1 120.9(2) . . ?
C7 C2 C1 119.9(2) . . ?
C4 C3 C2 120.8(2) . . ?
C3 C4 C5 120.4(2) . . ?
C4 C5 C6 118.9(2) . . ?
C4 C5 C8 120.4(2) . . ?
C6 C5 C8 120.7(2) . . ?
C7 C6 C5 120.6(2) . . ?
C6 C7 C2 120.2(2) . . ?
O4 C8 O3 125.1(2) . . ?
O4 C8 C5 117.3(2) . . ?
O3 C8 C5 117.5(2) . . ?
N1 C10 N2 109.7(2) . . ?
N1 C10 C9 124.9(2) . . ?
N2 C10 C9 125.4(2) . . ?
C12 C11 N1 109.6(2) . . ?
C11 C12 N2 106.2(2) . . ?
N3 C13 C14 122.7(2) . . ?
N3 C13 N2 117.3(2) . . ?
C14 C13 N2 120.0(2) . . ?
C15 C14 C13 115.4(3) . . ?
N4 C15 C14 122.7(2) . . ?
N4 C15 N5 116.5(2) . . ?
C14 C15 N5 120.8(2) . . ?
N4 C16 N3 126.3(3) . . ?
N6 C18 N5 109.8(2) . . ?
N6 C18 C17 124.7(2) . . ?
N5 C18 C17 125.3(2) . . ?
C20 C19 N6 109.5(2) . . ?
C19 C20 N5 106.3(2) . . ?
O7 C21 O8 125.2(2) . . ?
O7 C21 C22 117.9(2) . . ?
O8 C21 C22 116.9(2) . . ?
C27 C22 C23 119.3(2) . . ?
C27 C22 C21 120.1(2) . . ?
C23 C22 C21 120.6(2) . . ?
C24 C23 C22 120.3(2) . . ?
C23 C24 C25 120.4(2) . . ?
C26 C25 C24 119.0(2) . . ?
C26 C25 C28 121.4(2) . . ?
C24 C25 C28 119.4(2) . . ?
C27 C26 C25 120.4(2) . . ?
C22 C27 C26 120.5(2) . . ?
O6 C28 O5 124.9(2) . . ?
O6 C28 C25 117.5(2) . . ?
O5 C28 C25 117.5(2) . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.063

