# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

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

data_exp_11317
_database_code_depnum_ccdc_archive 'CCDC 2255431'
loop_
_audit_author_name
_audit_author_address
'Xiu-Yan Dong'
;Lanzhou Jiaotong University
China
;
_audit_update_record             
;
2023-10-11 deposited with the CCDC.	2023-10-13 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            'C39 H28 Co N2 O14'
_chemical_formula_weight         807.56

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                   11.6020(7)
_cell_length_b                   12.0259(8)
_cell_length_c                   14.2958(9)
_cell_angle_alpha                68.618(6)
_cell_angle_beta                 66.501(6)
_cell_angle_gamma                88.714(5)
_cell_volume                     1685.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4369
_cell_measurement_theta_min      3.6500
_cell_measurement_theta_max      71.1020

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             830
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    4.690
_shelx_estimated_absorpt_T_min   0.603
_shelx_estimated_absorpt_T_max   0.626
_exptl_absorpt_correction_T_min  0.54209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10881
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.658
_diffrn_reflns_theta_max         67.240
_diffrn_reflns_theta_full        67.240
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6027
_reflns_number_gt                4888
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0734P)²+0.3902P] 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         6027
_refine_ls_number_parameters     509
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1568
_refine_ls_wR_factor_gt          0.1470
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.102
_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 0.85670(5) 0.09093(5) 0.96983(5) 0.03134(18) Uani 1 1 d . U . . .
N1 N 0.7114(3) 0.1798(3) 1.0511(3) 0.0332(6) Uani 1 1 d . U . . .
N2 N 0.6918(3) -0.0251(3) 1.0206(3) 0.0293(5) Uani 1 1 d . U . . .
O1 O 1.1512(3) 0.0121(3) 0.8731(2) 0.0442(6) Uani 1 1 d . U . . .
O2 O 0.9626(2) 0.0095(3) 0.8664(2) 0.0394(5) Uani 1 1 d . U . . .
O3 O 0.9016(2) -0.1573(3) 0.6210(2) 0.0447(7) Uani 1 1 d . U . . .
O4 O 1.0666(3) -0.1592(3) 0.4736(2) 0.0494(7) Uani 1 1 d . U . . .
H4 H 1.010770 -0.188902 0.464781 0.074 Uiso 1 1 calc R U . . .
O5 O -0.2247(3) 0.4611(4) 0.6303(3) 0.0645(10) Uani 1 1 d . U . . .
O6 O -0.3554(2) 0.4946(3) 0.7768(2) 0.0447(7) Uani 1 1 d . U . . .
H6 H -0.408996 0.476541 0.759002 0.067 Uiso 1 1 calc R U . . .
O7 O -0.2039(2) 0.5953(3) 1.0091(2) 0.0478(8) Uani 1 1 d . U . . .
O8 O -0.0006(2) 0.6629(3) 0.9476(2) 0.0541(9) Uani 1 1 d . U . . .
O9 O 0.7402(2) 0.7646(3) 0.5697(2) 0.0401(6) Uani 1 1 d . U . . .
H9A H 0.801219 0.785333 0.577948 0.060 Uiso 1 1 calc R U . . .
O10 O 0.8949(2) 0.7571(2) 0.4184(2) 0.0373(6) Uani 1 1 d . U . . .
O11 O 0.7587(2) 0.6448(3) 0.1695(2) 0.0394(7) Uani 1 1 d . U . . .
H11 H 0.768991 0.621123 0.120050 0.059 Uiso 1 1 calc R U . . .
O12 O 0.5641(2) 0.5493(2) 0.23839(19) 0.0321(5) Uani 1 1 d . U . . .
O13 O 0.8640(3) 0.2170(3) 0.8024(2) 0.0563(7) Uani 1 1 d . U . . .
H13C H 0.869171 0.285849 0.805549 0.068 Uiso 1 1 d R U . . .
H13B H 0.931422 0.224129 0.745690 0.068 Uiso 1 1 d R U . . .
O14 O 1.0038(2) 0.2155(3) 0.9299(2) 0.0476(7) Uani 1 1 d . U . . .
H14B H 1.064717 0.219814 0.869995 0.071 Uiso 1 1 d R U . . .
H14C H 0.978698 0.283953 0.921467 0.071 Uiso 1 1 d R U . . .
C1 C 0.7204(4) 0.2824(4) 1.0634(3) 0.0404(9) Uani 1 1 d . U . . .
H1 H 0.798810 0.331296 1.024811 0.049 Uiso 1 1 calc R U . . .
C2 C 0.6189(4) 0.3213(4) 1.1309(4) 0.0494(10) Uani 1 1 d . U . . .
H2 H 0.629519 0.395280 1.135549 0.059 Uiso 1 1 calc R U . . .
C3 C 0.5038(4) 0.2502(4) 1.1900(3) 0.0456(9) Uani 1 1 d . U . . .
H3 H 0.435406 0.274540 1.236273 0.055 Uiso 1 1 calc R U . . .
C4 C 0.4895(4) 0.1397(4) 1.1805(3) 0.0361(7) Uani 1 1 d . U . . .
C5 C 0.3730(4) 0.0585(4) 1.2382(3) 0.0457(9) Uani 1 1 d . U . . .
H5 H 0.301913 0.078017 1.286302 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3636(4) -0.0447(4) 1.2247(3) 0.0464(9) Uani 1 1 d . U . . .
H6A H 0.286743 -0.096154 1.264584 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4697(3) -0.0777(3) 1.1499(3) 0.0331(6) Uani 1 1 d . U . . .
C8 C 0.4648(4) -0.1821(3) 1.1281(3) 0.0400(8) Uani 1 1 d . U . . .
H8 H 0.389503 -0.235283 1.163754 0.048 Uiso 1 1 calc R U . . .
C9 C 0.5707(4) -0.2051(3) 1.0546(4) 0.0408(8) Uani 1 1 d . U . . .
H9 H 0.568178 -0.273837 1.039647 0.049 Uiso 1 1 calc R U . . .
C10 C 0.6825(4) -0.1246(3) 1.0023(3) 0.0352(7) Uani 1 1 d . U . . .
H10 H 0.754176 -0.141199 0.952290 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5864(3) -0.0013(3) 1.0929(3) 0.0272(6) Uani 1 1 d . U . . .
C12 C 0.5968(3) 0.1082(3) 1.1088(3) 0.0273(6) Uani 1 1 d . U . . .
C13 C 1.0782(3) -0.0019(3) 0.8322(3) 0.0306(6) Uani 1 1 d . U . . .
C14 C 1.1340(3) -0.0314(3) 0.7302(3) 0.0283(6) Uani 1 1 d . U . . .
C15 C 1.2654(3) -0.0187(3) 0.6697(3) 0.0349(7) Uani 1 1 d . U . . .
H15 H 1.319603 0.005018 0.694623 0.042 Uiso 1 1 calc R U . . .
C16 C 1.3176(3) -0.0410(3) 0.5721(3) 0.0392(7) Uani 1 1 d D U . . .
C17 C 1.2345(3) -0.0826(3) 0.5399(3) 0.0363(7) Uani 1 1 d . U . . .
H17 H 1.266831 -0.100898 0.477161 0.044 Uiso 1 1 calc R U . . .
C18 C 1.1049(3) -0.0972(3) 0.5999(3) 0.0296(6) Uani 1 1 d . U . . .
C19 C 1.0537(3) -0.0706(3) 0.6948(3) 0.0265(6) Uani 1 1 d . U . . .
H19 H 0.966175 -0.079234 0.733941 0.032 Uiso 1 1 calc R U . . .
C20 C 1.0171(4) -0.1409(3) 0.5640(3) 0.0322(7) Uani 1 1 d . U . . .
C21 C 1.4530(3) -0.0242(4) 0.4960(4) 0.0453(9) Uani 1 1 d D U . . .
H21 H 1.472997 -0.049904 0.438070 0.054 Uiso 1 1 calc R U . . .
C22 C -0.2414(3) 0.4909(3) 0.7061(3) 0.0310(7) Uani 1 1 d . U . . .
C23 C -0.1369(3) 0.5292(3) 0.7279(3) 0.0256(6) Uani 1 1 d . U . . .
C24 C -0.1632(3) 0.5536(3) 0.8218(3) 0.0263(6) Uani 1 1 d . U . . .
H24 H -0.246694 0.545222 0.872457 0.032 Uiso 1 1 calc R U . . .
C25 C -0.0631(3) 0.5906(3) 0.8391(3) 0.0266(6) Uani 1 1 d . U . . .
C26 C 0.0602(3) 0.6037(3) 0.7638(3) 0.0280(7) Uani 1 1 d . U . . .
H26 H 0.125983 0.628155 0.776718 0.034 Uiso 1 1 calc R U . . .
C27 C 0.0894(3) 0.5812(3) 0.6677(3) 0.0250(6) Uani 1 1 d . U . . .
C28 C -0.0111(3) 0.5421(3) 0.6526(3) 0.0269(6) Uani 1 1 d . U . . .
H28 H 0.005778 0.524039 0.590836 0.032 Uiso 1 1 calc R U . . .
C29 C 0.2198(3) 0.6000(3) 0.5840(3) 0.0272(7) Uani 1 1 d . U . . .
H29 H 0.231840 0.579533 0.524255 0.033 Uiso 1 1 calc R U . . .
C30 C 0.3221(3) 0.6437(3) 0.5864(3) 0.0267(7) Uani 1 1 d . U . . .
H30 H 0.308843 0.666113 0.645208 0.032 Uiso 1 1 calc R U . . .
C31 C 0.4543(3) 0.6602(3) 0.5054(3) 0.0248(6) Uani 1 1 d . U . . .
C32 C 0.5516(3) 0.6969(3) 0.5260(3) 0.0260(6) Uani 1 1 d . U . . .
H32 H 0.531606 0.713751 0.588793 0.031 Uiso 1 1 calc R U . . .
C33 C 0.6788(3) 0.7089(3) 0.4539(3) 0.0251(6) Uani 1 1 d . U . . .
C34 C 0.7094(3) 0.6840(3) 0.3596(3) 0.0251(6) Uani 1 1 d . U . . .
H34 H 0.793911 0.692918 0.310722 0.030 Uiso 1 1 calc R U . . .
C35 C 0.6136(3) 0.6461(3) 0.3389(2) 0.0227(6) Uani 1 1 d . U . . .
C36 C 0.4868(3) 0.6346(3) 0.4110(3) 0.0246(6) Uani 1 1 d . U . . .
H36 H 0.423097 0.609531 0.396132 0.030 Uiso 1 1 calc R U . . .
C37 C -0.0880(3) 0.6191(3) 0.9389(3) 0.0294(7) Uani 1 1 d . U . . .
C38 C 0.7798(3) 0.7456(3) 0.4802(3) 0.0270(6) Uani 1 1 d . U . . .
C39 C 0.6442(3) 0.6096(3) 0.2430(3) 0.0246(6) Uani 1 1 d . 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 O14 2.048(3) . ?
Co1 O2 2.051(3) . ?
Co1 O1 2.097(3) 2_757 ?
Co1 N2 2.100(3) . ?
Co1 N1 2.144(3) . ?
Co1 O13 2.288(3) . ?
N1 C1 1.320(5) . ?
N1 C12 1.359(4) . ?
N2 C10 1.329(4) . ?
N2 C11 1.357(4) . ?
O1 C13 1.250(4) . ?
O2 C13 1.255(4) . ?
O3 C20 1.235(4) . ?
O4 C20 1.287(4) . ?
O5 C22 1.205(4) . ?
O6 C22 1.318(4) . ?
O7 C37 1.276(4) . ?
O8 C37 1.222(4) . ?
O9 C38 1.282(4) . ?
O10 C38 1.249(4) . ?
O11 C39 1.278(4) . ?
O12 C39 1.228(4) . ?
C1 C2 1.392(5) . ?
C2 C3 1.361(6) . ?
C3 C4 1.404(5) . ?
C4 C12 1.411(5) . ?
C4 C5 1.429(6) . ?
C5 C6 1.338(6) . ?
C6 C7 1.433(5) . ?
C7 C11 1.404(5) . ?
C7 C8 1.407(5) . ?
C8 C9 1.362(6) . ?
C9 C10 1.391(5) . ?
C11 C12 1.430(5) . ?
C13 C14 1.512(5) . ?
C14 C19 1.383(5) . ?
C14 C15 1.400(5) . ?
C15 C16 1.405(6) . ?
C16 C17 1.391(6) . ?
C16 C21 1.478(5) . ?
C17 C18 1.379(5) . ?
C18 C19 1.401(5) . ?
C18 C20 1.488(5) . ?
C21 C21 1.311(6) 2_856 ?
C22 C23 1.486(5) . ?
C23 C24 1.392(4) . ?
C23 C28 1.396(4) . ?
C24 C25 1.394(5) . ?
C25 C26 1.374(4) . ?
C25 C37 1.503(4) . ?
C26 C27 1.403(4) . ?
C27 C28 1.388(5) . ?
C27 C29 1.465(4) . ?
C29 C30 1.326(5) . ?
C30 C31 1.470(4) . ?
C31 C32 1.393(5) . ?
C31 C36 1.397(4) . ?
C32 C33 1.396(4) . ?
C33 C34 1.393(4) . ?
C33 C38 1.484(5) . ?
C34 C35 1.384(5) . ?
C35 C36 1.393(4) . ?
C35 C39 1.497(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
O14 Co1 O2 95.62(11) . . ?
O14 Co1 O1 94.18(12) . 2_757 ?
O2 Co1 O1 106.62(12) . 2_757 ?
O14 Co1 N2 173.26(11) . . ?
O2 Co1 N2 91.02(11) . . ?
O1 Co1 N2 85.03(11) 2_757 . ?
O14 Co1 N1 94.82(11) . . ?
O2 Co1 N1 162.62(11) . . ?
O1 Co1 N1 86.40(12) 2_757 . ?
N2 Co1 N1 78.45(11) . . ?
O14 Co1 O13 82.99(12) . . ?
O2 Co1 O13 77.53(12) . . ?
O1 Co1 O13 175.24(11) 2_757 . ?
N2 Co1 O13 97.33(12) . . ?
N1 Co1 O13 90.02(12) . . ?
C1 N1 C12 117.9(3) . . ?
C1 N1 Co1 130.1(3) . . ?
C12 N1 Co1 111.4(2) . . ?
C10 N2 C11 117.9(3) . . ?
C10 N2 Co1 128.2(3) . . ?
C11 N2 Co1 113.2(2) . . ?
C13 O1 Co1 128.0(3) . 2_757 ?
C13 O2 Co1 131.1(2) . . ?
N1 C1 C2 123.5(4) . . ?
C3 C2 C1 119.4(4) . . ?
C2 C3 C4 119.3(4) . . ?
C3 C4 C12 117.5(3) . . ?
C3 C4 C5 124.0(4) . . ?
C12 C4 C5 118.5(4) . . ?
C6 C5 C4 121.7(4) . . ?
C5 C6 C7 121.3(4) . . ?
C11 C7 C8 117.0(4) . . ?
C11 C7 C6 118.8(3) . . ?
C8 C7 C6 124.2(4) . . ?
C9 C8 C7 119.9(4) . . ?
C8 C9 C10 119.2(4) . . ?
N2 C10 C9 123.1(4) . . ?
N2 C11 C7 122.9(3) . . ?
N2 C11 C12 117.2(3) . . ?
C7 C11 C12 119.9(3) . . ?
N1 C12 C4 122.4(3) . . ?
N1 C12 C11 117.8(3) . . ?
C4 C12 C11 119.9(3) . . ?
O1 C13 O2 125.8(3) . . ?
O1 C13 C14 117.6(3) . . ?
O2 C13 C14 116.6(3) . . ?
C19 C14 C15 119.0(3) . . ?
C19 C14 C13 119.5(3) . . ?
C15 C14 C13 121.5(3) . . ?
C14 C15 C16 121.7(4) . . ?
C17 C16 C15 118.0(3) . . ?
C17 C16 C21 114.1(4) . . ?
C15 C16 C21 127.9(4) . . ?
C18 C17 C16 120.8(4) . . ?
C17 C18 C19 120.8(3) . . ?
C17 C18 C20 120.3(3) . . ?
C19 C18 C20 119.0(3) . . ?
C14 C19 C18 119.7(3) . . ?
O3 C20 O4 123.2(4) . . ?
O3 C20 C18 119.2(3) . . ?
O4 C20 C18 117.6(3) . . ?
C21 C21 C16 124.9(5) 2_856 . ?
O5 C22 O6 122.7(3) . . ?
O5 C22 C23 123.8(3) . . ?
O6 C22 C23 113.5(3) . . ?
C24 C23 C28 119.7(3) . . ?
C24 C23 C22 120.8(3) . . ?
C28 C23 C22 119.5(3) . . ?
C25 C24 C23 119.3(3) . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 C37 119.0(3) . . ?
C24 C25 C37 120.7(3) . . ?
C25 C26 C27 121.6(3) . . ?
C28 C27 C26 117.5(3) . . ?
C28 C27 C29 120.1(3) . . ?
C26 C27 C29 122.4(3) . . ?
C27 C28 C23 121.6(3) . . ?
C30 C29 C27 125.4(3) . . ?
C29 C30 C31 126.6(3) . . ?
C32 C31 C36 118.4(3) . . ?
C32 C31 C30 119.0(3) . . ?
C36 C31 C30 122.5(3) . . ?
C31 C32 C33 121.1(3) . . ?
C32 C33 C34 119.7(3) . . ?
C32 C33 C38 119.4(3) . . ?
C34 C33 C38 120.9(3) . . ?
C35 C34 C33 119.8(3) . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 C39 120.7(3) . . ?
C36 C35 C39 118.9(3) . . ?
C35 C36 C31 120.8(3) . . ?
O8 C37 O7 124.9(3) . . ?
O8 C37 C25 120.1(3) . . ?
O7 C37 C25 115.0(3) . . ?
O10 C38 O9 122.9(3) . . ?
O10 C38 C33 121.8(3) . . ?
O9 C38 C33 115.3(3) . . ?
O12 C39 O11 124.1(3) . . ?
O12 C39 C35 121.2(3) . . ?
O11 C39 C35 114.7(3) . . ?

_refine_diff_density_max         1.010
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2255433'
loop_
_audit_author_name
_audit_author_address
'Xiu-Yan Dong'
;Lanzhou Jiaotong University
China
;
_audit_update_record             
;
2023-10-11 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;

_vrf_PLAT430_a                   
;
PROBLEM:  Short Inter D...A Contact  O4       ..O7       .       2.48 Ang.  
                                                2-x,2-y,2-z  =      2_777 Check 
RESPONSE: The carboxyl -CO2 portion of the uncoordinated tetraanion lying on a
center-of-inversion is probably twisted with respected to the benzene ring, but
the twist could not be modeled so it appears to be clashing with the carboxyl
portion of the coordinated tetraanion.
;

_vrf_430_PLAT430_a               
;
PROBLEM: _2_B Short Inter D...A Contact  O1       ..O6       .       2.56 Ang.  
RESPONSE: The carboxyl -CO2 portion of the uncoordinated tetraanion lying on a
center-of-inversion is probably twisted with respected to the benzene ring, but
the twist could not be modeled so it appears to be clashing with the carboxyl
portion of the coordinated tetraanion.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[Co2 (H2O)2 (C10H10N4) (C18H8O8)], 0.5(C18H8O8)'
_chemical_formula_sum            'C37 H26 Co2 N4 O14'
_chemical_formula_weight         868.48

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
_cell_measurement_temperature    296(2)
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

_cell_length_a                   8.0125(7)
_cell_length_b                   9.6714(8)
_cell_length_c                   13.1079(11)
_cell_angle_alpha                109.886(2)
_cell_angle_beta                 90.701(3)
_cell_angle_gamma                112.409(3)
_cell_volume                     871.22(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4381
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.49

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_F_000             442
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.032
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7683
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.401
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3949
_reflns_number_gt                3416
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0555P)²+1.0769P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3949
_refine_ls_number_parameters     309
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

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 0.48702(4) 0.29311(4) 0.53443(3) 0.01752(11) Uani 1 1 d . . . . .
O1 O 0.6850(2) 0.51398(19) 0.62594(14) 0.0213(4) Uani 1 1 d . . . . .
O2 O 0.6961(2) 0.61818(19) 0.49785(13) 0.0174(3) Uani 1 1 d . . . . .
O3 O 1.2960(2) 1.0719(2) 0.53876(14) 0.0209(4) Uani 1 1 d . . . . .
O4 O 1.3789(2) 1.2812(2) 0.69218(14) 0.0232(4) Uani 1 1 d . . . . .
O1W O 0.6959(3) 0.2229(2) 0.5605(2) 0.0382(5) Uani 1 1 d D . . . .
H1W1 H 0.703(4) 0.136(2) 0.525(2) 0.035(9) Uiso 1 1 d D . . . .
H1W2 H 0.794(3) 0.284(3) 0.603(3) 0.063(13) Uiso 1 1 d D . . . .
N1 N 0.4939(12) 0.1890(12) 0.3650(7) 0.0208(5) Uani 0.5 1 d G U P A -1
C12 C 0.3563(10) 0.0386(12) 0.3046(9) 0.0154(13) Uani 0.5 1 d G U P A -1
H12 H 0.265954 -0.013388 0.339045 0.019 Uiso 0.5 1 calc R U P A -1
C13 C 0.3536(11) -0.0342(10) 0.1927(9) 0.0189(14) Uani 0.5 1 d G U P A -1
H13 H 0.261489 -0.134927 0.152316 0.023 Uiso 0.5 1 calc R U P A -1
C14 C 0.4885(14) 0.0434(13) 0.1413(7) 0.0281(6) Uani 0.5 1 d G U P A -1
C15 C 0.6262(11) 0.1939(13) 0.2017(8) 0.0225(15) Uani 0.5 1 d G U P A -1
H15 H 0.716466 0.245843 0.167211 0.027 Uiso 0.5 1 calc R U P A -1
C16 C 0.6288(10) 0.2667(9) 0.3135(8) 0.0174(13) Uani 0.5 1 d G U P A -1
H16 H 0.720935 0.367385 0.353940 0.021 Uiso 0.5 1 calc R U P A -1
N2 N 0.4901(19) -0.039(3) 0.029(2) 0.023(2) Uani 0.5 1 d . U P A -1
H2N H 0.447379 -0.144999 -0.001526 0.027 Uiso 0.5 1 calc R U P A -1
N1' N 0.5021(13) -0.1928(12) -0.3640(7) 0.0208(5) Uani 0.5 1 d G . P A -1
C12' C 0.6039(10) -0.0276(12) -0.3124(9) 0.0154(13) Uani 0.5 1 d G . P A -1
H12' H 0.666839 0.032198 -0.352966 0.019 Uiso 0.5 1 calc R U P A -1
C13' C 0.6118(12) 0.0481(9) -0.2002(9) 0.0189(14) Uani 0.5 1 d G . P A -1
H13' H 0.679940 0.158545 -0.165747 0.023 Uiso 0.5 1 calc R U P A -1
C14' C 0.5178(14) -0.0414(13) -0.1396(7) 0.0281(6) Uani 0.5 1 d G . P A -1
C15' C 0.4159(11) -0.2065(12) -0.1912(8) 0.0225(15) Uani 0.5 1 d G . P A -1
H15' H 0.353023 -0.266371 -0.150657 0.027 Uiso 0.5 1 calc R U P A -1
C16' C 0.4081(11) -0.2822(9) -0.3034(8) 0.0174(13) Uani 0.5 1 d G . P A -1
H16' H 0.339920 -0.392720 -0.337875 0.021 Uiso 0.5 1 calc R U P A -1
N2' N 0.555(2) 0.047(3) -0.023(2) 0.023(2) Uani 0.5 1 d . . P A -1
H2N' H 0.617424 0.151943 0.007456 0.027 Uiso 0.5 1 calc R U P A -1
C1 C 0.7483(3) 0.6280(3) 0.59153(18) 0.0158(4) Uani 1 1 d . . . . .
C2 C 0.8967(3) 0.7832(3) 0.66755(18) 0.0162(5) Uani 1 1 d . . . . .
C3 C 0.9110(3) 0.8293(3) 0.78082(19) 0.0196(5) Uani 1 1 d . . . . .
H3 H 0.832058 0.759685 0.810564 0.023 Uiso 1 1 calc R U . . .
C4 C 1.0425(3) 0.9787(3) 0.85102(19) 0.0187(5) Uani 1 1 d . . . . .
C5 C 1.1648(3) 1.0774(3) 0.80366(19) 0.0183(5) Uani 1 1 d . . . . .
H5 H 1.255440 1.175995 0.848944 0.022 Uiso 1 1 calc R U . . .
C6 C 1.1532(3) 1.0307(3) 0.69000(18) 0.0160(5) Uani 1 1 d . . . . .
C7 C 1.0168(3) 0.8841(3) 0.62188(18) 0.0162(5) Uani 1 1 d . . . . .
H7 H 1.005988 0.853720 0.545910 0.019 Uiso 1 1 calc R U . . .
C8 C 1.2840(3) 1.1350(3) 0.63881(19) 0.0172(5) Uani 1 1 d . . . . .
C9 C 1.0564(4) 1.0358(3) 0.97115(19) 0.0222(5) Uani 1 1 d . . . . .
H9 H 1.154622 1.132581 1.011171 0.027 Uiso 1 1 calc R U . . .
O5 O 0.9930(9) 0.4229(9) 0.7159(5) 0.0446(19) Uani 0.5 1 d D U P B -2
O6 O 0.7768(5) 0.4831(5) 0.8018(3) 0.0301(9) Uani 0.5 1 d D U P B -2
O7 O 0.7396(5) 0.5489(4) 1.1676(3) 0.0272(8) Uani 0.5 1 d D U P B -2
O8 O 0.9781(10) 0.6236(10) 1.2923(6) 0.055(2) Uani 0.5 1 d D U P B -2
C17 C 0.9256(6) 0.4596(4) 0.7986(4) 0.0243(11) Uani 0.5 1 d D U P B -2
C18 C 1.0124(4) 0.4844(3) 0.9077(2) 0.019(2) Uani 0.5 1 d DG U P B -2
C19 C 0.9239(4) 0.5139(4) 0.9981(3) 0.0240(11) Uani 0.5 1 d G U P B -2
H19 H 0.810988 0.518679 0.990191 0.029 Uiso 0.5 1 calc R U P B -2
C20 C 1.0044(4) 0.5362(4) 1.1002(3) 0.021(2) Uani 0.5 1 d DG U P B -2
C21 C 1.1732(4) 0.5290(4) 1.1120(2) 0.0232(10) Uani 0.5 1 d G U P B -2
H21 H 1.226988 0.543901 1.180370 0.028 Uiso 0.5 1 calc R U P B -2
C22 C 1.2616(4) 0.4996(4) 1.0216(2) 0.0221(10) Uani 0.5 1 d G U P B -2
C23 C 1.1812(4) 0.4773(3) 0.9194(2) 0.0230(10) Uani 0.5 1 d G U P B -2
H23 H 1.240335 0.457570 0.858930 0.028 Uiso 0.5 1 calc R U P B -2
C24 C 0.9066(6) 0.5730(4) 1.1951(4) 0.0256(11) Uani 0.5 1 d D U P B -2
C25 C 1.4440(6) 0.4998(5) 1.0378(4) 0.0245(11) Uani 0.5 1 d D U P B -2
H25 H 1.486204 0.499769 1.106676 0.029 Uiso 0.5 1 d R U P B -2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0358(16) . ?
Co1 O2 2.0641(18) 2_666 ?
Co1 O1W 2.095(2) . ?
Co1 N1 2.115(9) . ?
Co1 O3 2.1242(16) 1_445 ?
Co1 O4 2.2736(18) 1_445 ?
O1 C1 1.262(3) . ?
O2 C1 1.253(3) . ?
O3 C8 1.267(3) . ?
O4 C8 1.250(3) . ?
N1 C12 1.3900 . ?
N1 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 N2 1.42(3) . ?
C15 C16 1.3900 . ?
N2 N2' 1.221(5) . ?
N1' C12' 1.3900 . ?
N1' C16' 1.3900 . ?
C12' C13' 1.3900 . ?
C13' C14' 1.3900 . ?
C14' C15' 1.3900 . ?
C14' N2' 1.43(3) . ?
C15' C16' 1.3900 . ?
C1 C2 1.501(3) . ?
C2 C3 1.387(3) . ?
C2 C7 1.390(3) . ?
C3 C4 1.399(3) . ?
C4 C5 1.401(3) . ?
C4 C9 1.468(3) . ?
C5 C6 1.392(3) . ?
C6 C7 1.391(3) . ?
C6 C8 1.496(3) . ?
C9 C9 1.328(5) 2_777 ?
O5 C17 1.221(7) . ?
O6 C17 1.294(5) . ?
O7 C24 1.292(5) . ?
O8 C24 1.238(7) . ?
C17 C18 1.484(5) . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C20 C24 1.491(5) . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C22 C25 1.474(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 94.63(7) . 2_666 ?
O1 Co1 O1W 81.12(8) . . ?
O2 Co1 O1W 173.13(8) 2_666 . ?
O1 Co1 N1 119.1(3) . . ?
O2 Co1 N1 91.60(19) 2_666 . ?
O1W Co1 N1 85.8(2) . . ?
O1 Co1 O3 144.88(7) . 1_445 ?
O2 Co1 O3 98.41(7) 2_666 1_445 ?
O1W Co1 O3 88.10(8) . 1_445 ?
N1 Co1 O3 93.0(3) . 1_445 ?
O1 Co1 O4 88.11(6) . 1_445 ?
O2 Co1 O4 90.86(7) 2_666 1_445 ?
O1W Co1 O4 94.37(9) . 1_445 ?
N1 Co1 O4 152.3(3) . 1_445 ?
O3 Co1 O4 59.34(6) 1_445 1_445 ?
C1 O1 Co1 123.49(15) . . ?
C1 O2 Co1 124.25(16) . 2_666 ?
C8 O3 Co1 93.42(13) . 1_665 ?
C8 O4 Co1 87.04(14) . 1_665 ?
C12 N1 C16 120.0 . . ?
C12 N1 Co1 117.8(5) . . ?
C16 N1 Co1 122.2(5) . . ?
N1 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 N2 118.7(11) . . ?
C15 C14 N2 121.2(11) . . ?
C14 C15 C16 120.0 . . ?
C15 C16 N1 120.0 . . ?
N2' N2 C14 115.3(11) . . ?
C12' N1' C16' 120.0 . . ?
N1' C12' C13' 120.0 . . ?
C14' C13' C12' 120.0 . . ?
C13' C14' C15' 120.0 . . ?
C13' C14' N2' 114.4(12) . . ?
C15' C14' N2' 125.2(12) . . ?
C16' C15' C14' 120.0 . . ?
C15' C16' N1' 120.0 . . ?
N2 N2' C14' 112.8(11) . . ?
O2 C1 O1 123.9(2) . . ?
O2 C1 C2 118.53(19) . . ?
O1 C1 C2 117.5(2) . . ?
C3 C2 C7 120.2(2) . . ?
C3 C2 C1 121.4(2) . . ?
C7 C2 C1 118.4(2) . . ?
C2 C3 C4 121.0(2) . . ?
C3 C4 C5 118.0(2) . . ?
C3 C4 C9 122.8(2) . . ?
C5 C4 C9 119.1(2) . . ?
C6 C5 C4 121.2(2) . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 C8 118.8(2) . . ?
C5 C6 C8 121.5(2) . . ?
C6 C7 C2 119.9(2) . . ?
O4 C8 O3 120.2(2) . . ?
O4 C8 C6 121.5(2) . . ?
O3 C8 C6 118.4(2) . . ?
C9 C9 C4 127.0(3) 2_777 . ?
O5 C17 O6 125.1(5) . . ?
O5 C17 C18 121.7(5) . . ?
O6 C17 C18 113.2(4) . . ?
C19 C18 C23 120.0 . . ?
C19 C18 C17 119.9(3) . . ?
C23 C18 C17 120.1(3) . . ?
C18 C19 C20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 C24 122.2(3) . . ?
C19 C20 C24 117.7(3) . . ?
C20 C21 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 C25 121.3(3) . . ?
C21 C22 C25 118.6(3) . . ?
C22 C23 C18 120.0 . . ?
O8 C24 O7 122.4(5) . . ?
O8 C24 C20 123.5(5) . . ?
O7 C24 C20 114.1(4) . . ?

_refine_diff_density_max         0.782
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_191028c
_database_code_depnum_ccdc_archive 'CCDC 2255432'
loop_
_audit_author_name
_audit_author_address
'Xiu-Yan Dong'
;Lanzhou Jiaotong University
China
;
_audit_update_record             
;
2023-10-11 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;
_audit_creation_date             2019-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C36 H20 Co2 O16)'
_chemical_formula_sum            'C18 H10 Co O8'
_chemical_formula_weight         413.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         CoCNO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   4.4234(2)
_cell_length_b                   13.3689(5)
_cell_length_c                   13.1637(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.391(3)
_cell_angle_gamma                90
_cell_volume                     778.43(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2679
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      75.1020
_cell_measurement_theta_min      4.6790
_shelx_estimated_absorpt_T_max   0.712
_shelx_estimated_absorpt_T_min   0.568
_exptl_absorpt_coefficient_mu    9.110
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4196
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_min         4.714
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     75.00 101.00   1.00    0.20    --  106.49-121.00  58.00   26
  2  ω     43.00  70.00   1.00    0.20    --  106.49-121.00  58.00   27
  3  ω    -61.00  27.00   1.00    0.20    --  -48.45  19.00  60.00   88
  4  ω    -99.00 -11.00   1.00    0.20    --  -86.25  18.00 -57.00   88
  5  ω     40.00 119.00   1.00    0.20    --  106.49 -38.00 -30.00   79
  6  ω    -57.00 -30.00   1.00    0.10    --  -86.25 109.00  56.00   27
  7  ω     -6.00  19.00   1.00    0.10    --  -48.45  57.00   0.00   25
  8  ω    -53.00 -27.00   1.00    0.10    --  -48.45  57.00   0.00   26
  9  ω   -119.00 -80.00   1.00    0.10    --  -48.45-125.00 -30.00   39
 10  ω    -99.00 -17.00   1.00    0.10    --  -86.25  19.00  30.00   82
 11  ω     95.00 142.00   1.00    0.10    --  106.49  19.00  30.00   47
 12  ω     44.00 105.00   1.00    0.10    --  106.49 -99.00 -30.00   61
 13  ω    153.00 178.00   1.00    0.10    --  106.49  19.00  30.00   25
 14  ω    -73.00 -48.00   1.00    0.10    --  -86.25 109.00  56.00   25
 15  ω    -73.00 -48.00   1.00    0.10    --  -86.25 109.00  56.00   25
 16  ω   -143.00-118.00   1.00    0.14    --  -86.25-109.00 -38.00   25
 17  ω    146.00 172.00   1.00    0.14    --  106.49 125.00-150.00   26
 18  ω     93.00 119.00   1.00    0.14    --  106.49 125.00-150.00   26
 19  ω    115.00 140.00   1.00    0.14    --  106.49 109.00  57.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0692953000
_diffrn_orient_matrix_UB_12      0.1113038000
_diffrn_orient_matrix_UB_13      -0.0192705000
_diffrn_orient_matrix_UB_21      0.0540248000
_diffrn_orient_matrix_UB_22      0.0156866000
_diffrn_orient_matrix_UB_23      0.1146469000
_diffrn_orient_matrix_UB_31      0.3370676000
_diffrn_orient_matrix_UB_32      -0.0252622000
_diffrn_orient_matrix_UB_33      -0.0135523000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1225
_reflns_number_total             1369
_reflns_odcompleteness_completeness 98.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²+0.4655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1008
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C9(H9)
2.b Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 1.0000 0.5000 0.0124(2) Uani 1 2 d S T P . .
O1 O 0.1824(4) 0.52989(14) 0.14843(14) 0.0174(4) Uani 1 1 d . . . . .
O2 O 0.2784(4) 0.89847(13) 0.43201(14) 0.0186(4) Uani 1 1 d . . . . .
O3 O 0.7055(4) 0.87884(13) 0.52064(14) 0.0166(4) Uani 1 1 d . . . . .
O4 O 0.0864(5) 0.69414(14) 0.14665(16) 0.0295(5) Uani 1 1 d . . . . .
H4 H -0.0403 0.6778 0.1040 0.044 Uiso 1 1 calc GR . . . .
C1 C 0.5047(6) 0.84919(18) 0.45794(19) 0.0127(5) Uani 1 1 d . . . . .
C2 C 0.3977(6) 0.6336(2) 0.2773(2) 0.0158(6) Uani 1 1 d . . . . .
C3 C 0.3756(6) 0.7270(2) 0.3229(2) 0.0169(6) Uani 1 1 d . . . . .
H3 H 0.2518 0.7759 0.2945 0.020 Uiso 1 1 calc R . . . .
C4 C 0.5397(6) 0.74705(19) 0.4114(2) 0.0148(5) Uani 1 1 d . . . . .
C5 C 0.5781(6) 0.55932(19) 0.3210(2) 0.0175(6) Uani 1 1 d . . . . .
H5 H 0.5901 0.4968 0.2903 0.021 Uiso 1 1 calc R . . . .
C6 C 0.2140(6) 0.61345(19) 0.1849(2) 0.0155(6) Uani 1 1 d . . . . .
C7 C 0.9254(7) 0.49821(19) 0.4558(2) 0.0205(7) Uani 1 1 d . . . . .
H7 H 0.9397 0.4390 0.4191 0.025 Uiso 1 1 calc R . . . .
C8 C 0.7411(6) 0.5781(2) 0.4105(2) 0.0169(6) Uani 1 1 d . . . . .
C9 C 0.7201(6) 0.67358(19) 0.4538(2) 0.0172(6) Uani 1 1 d . . . . .
H9 H 0.8303 0.6878 0.5125 0.021 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.1464(17) 2 ?
Co1 O1 2.1464(18) 4_576 ?
Co1 O2 2.0433(18) 3_576 ?
Co1 O2 2.0432(18) . ?
Co1 O3 2.0974(18) 3_676 ?
Co1 O3 2.0974(18) 1_455 ?
O1 Co1 2.1464(17) 2_545 ?
O1 C6 1.223(3) . ?
O2 C1 1.244(3) . ?
O3 Co1 2.0974(18) 1_655 ?
O3 C1 1.272(3) . ?
O4 C6 1.316(3) . ?
C1 C4 1.505(4) . ?
C2 C3 1.389(4) . ?
C2 C5 1.395(4) . ?
C2 C6 1.483(3) . ?
C3 C4 1.394(4) . ?
C4 C9 1.381(4) . ?
C5 C8 1.400(4) . ?
C7 C7 1.335(6) 3_766 ?
C7 C8 1.468(4) . ?
C8 C9 1.401(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
O1 Co1 O1 180.0 4_576 2 ?
O2 Co1 O1 92.93(7) 3_576 2 ?
O2 Co1 O1 92.93(7) . 4_576 ?
O2 Co1 O1 87.07(7) . 2 ?
O2 Co1 O1 87.07(7) 3_576 4_576 ?
O2 Co1 O2 180.0 . 3_576 ?
O2 Co1 O3 94.57(8) 3_576 1_455 ?
O2 Co1 O3 85.43(8) . 1_455 ?
O2 Co1 O3 94.57(8) . 3_676 ?
O2 Co1 O3 85.43(8) 3_576 3_676 ?
O3 Co1 O1 88.18(7) 3_676 2 ?
O3 Co1 O1 88.18(7) 1_455 4_576 ?
O3 Co1 O1 91.82(7) 1_455 2 ?
O3 Co1 O1 91.82(7) 3_676 4_576 ?
O3 Co1 O3 180.0 3_676 1_455 ?
C6 O1 Co1 124.63(17) . 2_545 ?
C1 O2 Co1 135.87(17) . . ?
C1 O3 Co1 126.04(16) . 1_655 ?
O2 C1 O3 124.8(2) . . ?
O2 C1 C4 117.0(2) . . ?
O3 C1 C4 118.3(2) . . ?
C3 C2 C5 120.2(2) . . ?
C3 C2 C6 118.5(2) . . ?
C5 C2 C6 121.2(2) . . ?
C2 C3 C4 119.7(2) . . ?
C3 C4 C1 117.4(2) . . ?
C9 C4 C1 122.8(2) . . ?
C9 C4 C3 119.8(2) . . ?
C2 C5 C8 120.6(2) . . ?
O1 C6 O4 123.4(2) . . ?
O1 C6 C2 123.2(2) . . ?
O4 C6 C2 113.3(2) . . ?
C7 C7 C8 126.7(3) 3_766 . ?
C5 C8 C7 119.5(2) . . ?
C5 C8 C9 118.1(2) . . ?
C9 C8 C7 122.4(2) . . ?
C4 C9 C8 121.5(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.370
_oxdiff_exptl_absorpt_empirical_full_min 0.618
