# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2168174'
loop_
_audit_author_name
_audit_author_address
TJUU
;Tongji University
China
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H11 Co2.50 O7'
_chemical_formula_weight         342.47

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'
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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.388(3)
_cell_length_b                   6.990(3)
_cell_length_c                   11.658(5)
_cell_angle_alpha                83.368(5)
_cell_angle_beta                 80.845(4)
_cell_angle_gamma                73.214(4)
_cell_volume                     490.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             341
_exptl_absorpt_coefficient_mu    4.210
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.3649
_exptl_absorpt_correction_T_max  0.9205
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3084
_diffrn_reflns_av_R_equivalents  0.1429
_diffrn_reflns_av_sigmaI/netI    0.1838
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         28.22
_reflns_number_total             2148
_reflns_number_gt                1384
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1056P)²+1.8833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.003(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2148
_refine_ls_number_parameters     155
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.2100
_refine_ls_wR_factor_gt          0.1911
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          1.014
_refine_ls_shift/su_mean         0.007

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.0000 1.0000 0.0110(4) Uani 1 2 d S . .
Co2 Co 0.34748(15) 0.20576(14) 0.94819(8) 0.0109(4) Uani 1 1 d . . .
Co3 Co 0.28763(16) -0.40502(15) 1.08802(8) 0.0122(4) Uani 1 1 d . . .
O1 O 0.3714(9) 0.4935(8) 0.9250(4) 0.0123(11) Uani 1 1 d D . .
O2 O 0.0403(8) 0.2477(8) 0.8993(4) 0.0124(11) Uani 1 1 d D . .
O3 O 0.2283(9) 0.3037(8) 1.1205(4) 0.0150(11) Uani 1 1 d . . .
O4 O 0.3446(8) -0.1066(7) 0.9870(5) 0.0129(11) Uani 1 1 d D . .
O5 O 0.4739(10) 0.1490(9) 0.7768(5) 0.0232(13) Uani 1 1 d . . .
O6 O 0.2789(9) -0.3270(8) 1.2528(4) 0.0192(12) Uani 1 1 d . . .
O7 O 0.0268(9) -0.1393(8) 0.8433(5) 0.0172(12) Uani 1 1 d . . .
C1 C -0.0749(12) -0.2492(11) 0.8136(6) 0.0137(16) Uani 1 1 d . . .
C2 C 0.6100(13) 0.2280(11) 0.7122(7) 0.0163(16) Uani 1 1 d . . .
C3 C 0.6388(14) 0.2012(14) 0.5837(7) 0.0255(19) Uani 1 1 d . . .
H3A H 0.4977 0.2615 0.5555 0.031 Uiso 1 1 calc R . .
H3B H 0.6784 0.0589 0.5733 0.031 Uiso 1 1 calc R . .
C4 C -0.0143(16) -0.3204(14) 0.6924(7) 0.027(2) Uani 1 1 d . . .
H4A H 0.0305 -0.4657 0.6985 0.033 Uiso 1 1 calc R . .
H4B H -0.1447 -0.2770 0.6531 0.033 Uiso 1 1 calc R . .
C5 C 0.8090(15) 0.2887(13) 0.5088(7) 0.0242(19) Uani 1 1 d . . .
H5A H 0.9501 0.2322 0.5375 0.036 Uiso 1 1 calc R . .
H5B H 0.7671 0.4322 0.5154 0.036 Uiso 1 1 calc R . .
C6 C 0.1659(15) -0.2483(13) 0.6190(7) 0.0245(19) Uani 1 1 d . . .
H6A H 0.3041 -0.3137 0.6492 0.037 Uiso 1 1 calc R . .
H6B H 0.1356 -0.1054 0.6249 0.037 Uiso 1 1 calc R . .
H4 H 0.388(12) -0.172(9) 0.926(4) 0.004(18) Uiso 1 1 d D . .
H2 H 0.055(13) 0.217(11) 0.829(2) 0.01(2) Uiso 1 1 d D . .
H1 H 0.308(11) 0.569(9) 0.870(4) 0.002(18) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.033(5) 2_557 ?
Co1 O2 2.033(5) . ?
Co1 O4 2.096(5) . ?
Co1 O4 2.096(5) 2_557 ?
Co1 O7 2.128(5) 2_557 ?
Co1 O7 2.128(5) . ?
Co1 Co2 2.9286(13) 2_557 ?
Co1 Co2 2.9286(13) . ?
Co2 O1 2.045(6) . ?
Co2 O2 2.061(5) . ?
Co2 O5 2.071(6) . ?
Co2 O4 2.118(5) 2_657 ?
Co2 O3 2.148(5) . ?
Co2 O4 2.183(5) . ?
Co2 Co3 2.9962(16) 2_657 ?
Co3 O1 2.042(5) 1_545 ?
Co3 O6 2.045(5) . ?
Co3 O2 2.056(5) 2_557 ?
Co3 O1 2.071(5) 2_657 ?
Co3 O3 2.158(5) 1_545 ?
Co3 O4 2.368(5) . ?
Co3 Co2 2.9962(16) 2_657 ?
O1 Co3 2.042(5) 1_565 ?
O1 Co3 2.071(5) 2_657 ?
O2 Co3 2.056(5) 2_557 ?
O3 C1 1.266(9) 2_557 ?
O3 Co3 2.158(5) 1_565 ?
O4 Co2 2.118(5) 2_657 ?
O5 C2 1.265(9) . ?
O6 C2 1.261(10) 2_657 ?
O7 C1 1.247(9) . ?
C1 O3 1.266(9) 2_557 ?
C1 C4 1.507(11) . ?
C2 O6 1.261(10) 2_657 ?
C2 C3 1.507(11) . ?
C3 C5 1.509(11) . ?
C4 C6 1.494(11) . ?
C5 C6 1.523(11) 2_656 ?
C6 C5 1.523(11) 2_656 ?

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 O2 180.000(1) 2_557 . ?
O2 Co1 O4 92.05(19) 2_557 . ?
O2 Co1 O4 88.0(2) . . ?
O2 Co1 O4 88.0(2) 2_557 2_557 ?
O2 Co1 O4 92.05(19) . 2_557 ?
O4 Co1 O4 180.000(1) . 2_557 ?
O2 Co1 O7 87.7(2) 2_557 2_557 ?
O2 Co1 O7 92.3(2) . 2_557 ?
O4 Co1 O7 93.2(2) . 2_557 ?
O4 Co1 O7 86.8(2) 2_557 2_557 ?
O2 Co1 O7 92.3(2) 2_557 . ?
O2 Co1 O7 87.7(2) . . ?
O4 Co1 O7 86.8(2) . . ?
O4 Co1 O7 93.2(2) 2_557 . ?
O7 Co1 O7 180.000(1) 2_557 . ?
O2 Co1 Co2 44.71(15) 2_557 2_557 ?
O2 Co1 Co2 135.29(15) . 2_557 ?
O4 Co1 Co2 131.94(14) . 2_557 ?
O4 Co1 Co2 48.06(14) 2_557 2_557 ?
O7 Co1 Co2 102.68(15) 2_557 2_557 ?
O7 Co1 Co2 77.32(15) . 2_557 ?
O2 Co1 Co2 135.29(15) 2_557 . ?
O2 Co1 Co2 44.71(15) . . ?
O4 Co1 Co2 48.06(14) . . ?
O4 Co1 Co2 131.94(14) 2_557 . ?
O7 Co1 Co2 77.32(15) 2_557 . ?
O7 Co1 Co2 102.68(15) . . ?
Co2 Co1 Co2 180.0 2_557 . ?
O1 Co2 O2 100.3(2) . . ?
O1 Co2 O5 93.0(2) . . ?
O2 Co2 O5 86.8(2) . . ?
O1 Co2 O4 90.7(2) . 2_657 ?
O2 Co2 O4 168.6(2) . 2_657 ?
O5 Co2 O4 95.7(2) . 2_657 ?
O1 Co2 O3 79.1(2) . . ?
O2 Co2 O3 95.7(2) . . ?
O5 Co2 O3 172.0(2) . . ?
O4 Co2 O3 83.4(2) 2_657 . ?
O1 Co2 O4 173.99(19) . . ?
O2 Co2 O4 84.99(19) . . ?
O5 Co2 O4 90.2(2) . . ?
O4 Co2 O4 83.8(2) 2_657 . ?
O3 Co2 O4 97.67(19) . . ?
O1 Co2 Co1 138.04(15) . . ?
O2 Co2 Co1 43.96(14) . . ?
O5 Co2 Co1 103.56(17) . . ?
O4 Co2 Co1 124.77(14) 2_657 . ?
O3 Co2 Co1 83.36(15) . . ?
O4 Co2 Co1 45.59(13) . . ?
O1 Co2 Co3 43.62(15) . 2_657 ?
O2 Co2 Co3 139.60(15) . 2_657 ?
O5 Co2 Co3 79.48(16) . 2_657 ?
O4 Co2 Co3 51.75(14) 2_657 2_657 ?
O3 Co2 Co3 93.82(15) . 2_657 ?
O4 Co2 Co3 132.33(13) . 2_657 ?
Co1 Co2 Co3 175.92(4) . 2_657 ?
O1 Co3 O6 167.0(2) 1_545 . ?
O1 Co3 O2 106.5(2) 1_545 2_557 ?
O6 Co3 O2 86.4(2) . 2_557 ?
O1 Co3 O1 78.7(2) 1_545 2_657 ?
O6 Co3 O1 88.3(2) . 2_657 ?
O2 Co3 O1 165.8(2) 2_557 2_657 ?
O1 Co3 O3 78.9(2) 1_545 1_545 ?
O6 Co3 O3 102.2(2) . 1_545 ?
O2 Co3 O3 95.2(2) 2_557 1_545 ?
O1 Co3 O3 98.9(2) 2_657 1_545 ?
O1 Co3 O4 82.53(19) 1_545 . ?
O6 Co3 O4 97.2(2) . . ?
O2 Co3 O4 84.12(19) 2_557 . ?
O1 Co3 O4 83.46(19) 2_657 . ?
O3 Co3 O4 160.4(2) 1_545 . ?
O1 Co3 Co2 91.99(15) 1_545 2_657 ?
O6 Co3 Co2 79.08(16) . 2_657 ?
O2 Co3 Co2 122.94(16) 2_557 2_657 ?
O1 Co3 Co2 42.94(15) 2_657 2_657 ?
O3 Co3 Co2 141.75(15) 1_545 2_657 ?
O4 Co3 Co2 44.62(12) . 2_657 ?
Co3 O1 Co2 104.4(2) 1_565 . ?
Co3 O1 Co3 101.3(2) 1_565 2_657 ?
Co2 O1 Co3 93.4(2) . 2_657 ?
Co1 O2 Co3 96.9(2) . 2_557 ?
Co1 O2 Co2 91.3(2) . . ?
Co3 O2 Co2 148.8(3) 2_557 . ?
C1 O3 Co2 123.1(5) 2_557 . ?
C1 O3 Co3 129.9(5) 2_557 1_565 ?
Co2 O3 Co3 97.2(2) . 1_565 ?
Co1 O4 Co2 155.3(3) . 2_657 ?
Co1 O4 Co2 86.35(18) . . ?
Co2 O4 Co2 96.2(2) 2_657 . ?
Co1 O4 Co3 86.35(17) . . ?
Co2 O4 Co3 83.63(17) 2_657 . ?
Co2 O4 Co3 161.5(3) . . ?
C2 O5 Co2 126.3(5) . . ?
C2 O6 Co3 128.7(5) 2_657 . ?
C1 O7 Co1 132.6(5) . . ?
O7 C1 O3 123.6(7) . 2_557 ?
O7 C1 C4 118.5(7) . . ?
O3 C1 C4 117.8(7) 2_557 . ?
O6 C2 O5 125.1(7) 2_657 . ?
O6 C2 C3 118.2(7) 2_657 . ?
O5 C2 C3 116.7(7) . . ?
C2 C3 C5 116.0(7) . . ?
C6 C4 C1 115.0(7) . . ?
C3 C5 C6 112.7(7) . 2_656 ?
C4 C6 C5 113.2(7) . 2_656 ?

_diffrn_measured_fraction_theta_max 0.885
_diffrn_reflns_theta_full        28.22
_diffrn_measured_fraction_theta_full 0.885
_refine_diff_density_max         1.503
_refine_diff_density_min         -2.063
_refine_diff_density_rms         0.317
