# 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 2020

####################################################################### 
# 
# 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_mo_1202_343_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1965723'
loop_
_audit_author_name
_audit_author_address
'Bailing Li'
;Heilongjiang University
China
;
_audit_update_record             
;
2020-01-16 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H16 Co2 O10, 2(H2 O)'
_chemical_formula_sum            'C17 H20 Co2 O12'
_chemical_formula_weight         534.19

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'
Co Co 0.3494 0.9721 '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'

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

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

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

_cell_length_a                   7.4330(2)
_cell_length_b                   10.9372(2)
_cell_length_c                   14.2039(3)
_cell_angle_alpha                72.3400(10)
_cell_angle_beta                 84.6560(10)
_cell_angle_gamma                76.0530(10)
_cell_volume                     1067.62(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    98(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      26.37


_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.614
_shelx_estimated_absorpt_T_min   0.830
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_process_details   'SADABS; Bruker, 2014'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      98(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33131
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.824
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_full        25.242
_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             4380
_reflns_number_gt                3723
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker D8 Venture'
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_reduction        'Bruker D8 Venture'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0483P)²+1.4806P] 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         4380
_refine_ls_number_parameters     336
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.110
_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
C1 C 0.1609(4) 0.4319(3) 0.1613(2) 0.0279(6) Uani 1 1 d . . . . .
H1 H 0.0825 0.4641 0.1058 0.033 Uiso 1 1 calc R U . . .
C2 C 0.2110(4) 0.2972(3) 0.2086(2) 0.0287(6) Uani 1 1 d . . . . .
C3 C 0.3228(5) 0.2514(3) 0.2912(2) 0.0346(7) Uani 1 1 d . . . . .
H3 H 0.3564 0.1594 0.3230 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3864(5) 0.3367(3) 0.3281(2) 0.0389(8) Uani 1 1 d . . . . .
C5 C 0.3361(5) 0.4709(3) 0.2792(2) 0.0397(8) Uani 1 1 d . . . . .
H5 H 0.3775 0.5312 0.3034 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2267(4) 0.5188(3) 0.1959(2) 0.0289(6) Uani 1 1 d . . . . .
C7 C 0.1904(4) 0.6642(3) 0.1438(2) 0.0285(6) Uani 1 1 d . . . . .
C8 C 0.1567(4) 0.1975(3) 0.1705(2) 0.0293(6) Uani 1 1 d . . . . .
C9 C 0.5063(5) 0.2877(3) 0.4161(3) 0.0482(9) Uani 1 1 d . . . . .
C12 C 0.7343(6) 0.1975(4) 0.5790(3) 0.0567(11) Uani 1 1 d . . . . .
C10 C 0.4851(8) 0.1912(5) 0.4939(4) 0.0384(13) Uani 0.639(6) 1 d . . P A 1
H10 H 0.3873 0.1487 0.4949 0.046 Uiso 0.639(6) 1 calc R U P A 1
C11 C 0.5989(8) 0.1475(6) 0.5755(4) 0.0421(14) Uani 0.639(6) 1 d . . P A 1
H11 H 0.5742 0.0778 0.6304 0.050 Uiso 0.639(6) 1 calc R U P A 1
C13 C 0.7826(11) 0.3011(7) 0.4921(6) 0.079(3) Uani 0.639(6) 1 d . . P A 1
H13 H 0.8876 0.3362 0.4923 0.095 Uiso 0.639(6) 1 calc R U P A 1
C14 C 0.6690(11) 0.3453(6) 0.4101(5) 0.071(3) Uani 0.639(6) 1 d . . P A 1
H14 H 0.6955 0.4105 0.3523 0.085 Uiso 0.639(6) 1 calc R U P A 1
C10' C 0.6061(16) 0.1589(9) 0.4442(8) 0.048(3) Uani 0.361(6) 1 d . . P A 2
H10' H 0.6009 0.1041 0.4044 0.058 Uiso 0.361(6) 1 d R U P A 2
C11' C 0.7223(19) 0.1098(11) 0.5244(9) 0.062(4) Uani 0.361(6) 1 d . . P A 2
H11' H 0.7817 0.0191 0.5463 0.075 Uiso 0.361(6) 1 d R U P A 2
C13' C 0.587(2) 0.2998(13) 0.5761(9) 0.075(5) Uani 0.361(6) 1 d . . P A 2
H13' H 0.5651 0.3407 0.6275 0.090 Uiso 0.361(6) 1 d R U P A 2
C14' C 0.475(2) 0.3502(12) 0.4917(9) 0.071(4) Uani 0.361(6) 1 d . . P A 2
H14' H 0.3712 0.4218 0.4888 0.085 Uiso 0.361(6) 1 d R U P A 2
O5 O 0.8449(4) 0.1502(3) 0.66245(19) 0.0590(7) Uani 1 1 d . . . . .
C16 C 1.1373(5) 0.0566(4) 0.7391(3) 0.0421(8) Uani 1 1 d . . . . .
C15 C 1.0383(10) 0.1608(9) 0.6450(5) 0.061(2) Uani 0.628(8) 1 d D . P B 1
H15 H 1.0893 0.1361 0.5840 0.073 Uiso 0.628(8) 1 d R U P B 1
C17 C 1.0789(17) 0.2959(11) 0.6369(9) 0.118(3) Uani 0.628(8) 1 d D U P B 1
H17A H 1.1832 0.3076 0.5901 0.177 Uiso 0.628(8) 1 d R U P B 1
H17B H 1.1125 0.2978 0.7015 0.177 Uiso 0.628(8) 1 d R U P B 1
H17C H 0.9706 0.3672 0.6126 0.177 Uiso 0.628(8) 1 d R U P B 1
C15' C 1.0341(15) 0.0993(11) 0.6430(8) 0.0379(18) Uani 0.372(8) 1 d D U P B 2
H15' H 1.0263 0.0107 0.6398 0.046 Uiso 0.372(8) 1 d R U P B 2
C17' C 1.071(2) 0.0016(15) 0.5852(11) 0.087(3) Uani 0.372(8) 1 d D U P B 2
H17D H 0.9696 0.0512 0.5397 0.131 Uiso 0.372(8) 1 d R U P B 2
H17E H 1.1393 -0.0746 0.5642 0.131 Uiso 0.372(8) 1 d R U P B 2
H17F H 1.1550 0.0584 0.5849 0.131 Uiso 0.372(8) 1 d R U P B 2
Co1 Co 0.08461(5) 0.88046(3) -0.04445(3) 0.02589(12) Uani 1 1 d . . . . .
Co2 Co 0.24159(6) 0.91909(3) 0.16491(3) 0.03072(13) Uani 1 1 d D . . . .
O1 O 0.2742(3) 0.7289(2) 0.17623(19) 0.0442(6) Uani 1 1 d . . . . .
O2 O 0.0829(3) 0.71111(19) 0.07216(16) 0.0370(5) Uani 1 1 d . . . . .
O3 O 0.0157(3) 0.23133(19) 0.11810(16) 0.0342(5) Uani 1 1 d . . . . .
O4 O 0.2626(3) 0.0847(2) 0.19321(19) 0.0443(6) Uani 1 1 d . . . . .
O6 O 1.0459(3) 0.0372(2) 0.81864(15) 0.0331(5) Uani 1 1 d . . . . .
O7 O 1.3065(4) 0.0168(3) 0.7312(2) 0.0632(8) Uani 1 1 d . . . . .
O8 O 0.3655(3) 0.8051(2) -0.08598(18) 0.0438(6) Uani 1 1 d . . . . .
H8A H 0.4468 0.7916 -0.0548 0.066 Uiso 1 1 d R U . . .
H8B H 0.3774 0.8503 -0.1310 0.066 Uiso 1 1 d R U . . .
O9 O 0.1747(3) 1.00113(18) 0.02035(14) 0.0276(4) Uani 1 1 d D . . . .
H9 H 0.2680 1.0376 -0.0182 0.041 Uiso 1 1 d DR U . . .
O10 O 0.5294(3) 0.8878(3) 0.1462(2) 0.0593(8) Uani 1 1 d D . . . .
H10A H 0.5793 0.8154 0.1337 0.089 Uiso 1 1 d DR U . . .
H10B H 0.5827 0.8962 0.1937 0.089 Uiso 1 1 d DR U . . .
O11 O 0.6865(4) 0.7008(3) 0.0571(3) 0.0721(9) Uani 1 1 d D . . . .
H11A H 0.6938 0.6018 0.0796 0.108 Uiso 1 1 d DR U . . .
H11B H 0.8237 0.7034 0.0444 0.108 Uiso 1 1 d DR U . . .
O12 O 0.6958(5) 0.4412(4) 0.1156(4) 0.1227(19) Uani 1 1 d D . . . .
H12A H 0.8177 0.3705 0.1212 0.184 Uiso 1 1 d DR U . . .
H12B H 0.5803 0.3990 0.1171 0.184 Uiso 1 1 d DR 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
C1 C6 1.392(4) . ?
C1 C2 1.393(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(4) . ?
C2 C8 1.502(4) . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(4) . ?
C4 C9 1.488(4) . ?
C5 C6 1.390(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.505(4) . ?
C7 O1 1.251(3) . ?
C7 O2 1.255(3) . ?
C8 O3 1.257(3) . ?
C8 O4 1.259(3) . ?
C9 C10 1.303(6) . ?
C9 C10' 1.380(10) . ?
C9 C14' 1.413(11) . ?
C9 C14 1.478(7) . ?
C12 C11 1.267(7) . ?
C12 C13' 1.357(12) . ?
C12 O5 1.398(4) . ?
C12 C11' 1.425(12) . ?
C12 C13 1.483(8) . ?
C10 C11 1.393(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C13 C14 1.395(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C10' C11' 1.387(13) . ?
C10' H10' 0.9500 . ?
C11' H11' 0.9500 . ?
C13' C14' 1.415(13) . ?
C13' H13' 0.9500 . ?
C14' H14' 0.9500 . ?
O5 C15' 1.417(11) . ?
O5 C15 1.463(8) . ?
C16 O7 1.234(4) . ?
C16 O6 1.251(4) . ?
C16 C15' 1.518(11) . ?
C16 C15 1.575(7) . ?
C15 C17 1.547(13) . ?
C15 H15 0.9997 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15' C17' 1.497(15) . ?
C15' H15' 1.0000 . ?
C15' H17F 1.2581 . ?
C17' H15' 0.8393 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
Co1 O9 2.0772(18) . ?
Co1 O2 2.079(2) . ?
Co1 O9 2.110(2) 2_575 ?
Co1 O3 2.1225(19) 2_565 ?
Co1 O8 2.150(2) . ?
Co1 O6 2.156(2) 1_464 ?
Co2 O1 1.994(2) . ?
Co2 O4 2.014(2) 1_565 ?
Co2 O9 2.0313(19) . ?
Co2 O6 2.081(2) 2_666 ?
Co2 O10 2.088(3) . ?
O3 Co1 2.1226(19) 2_565 ?
O4 Co2 2.014(2) 1_545 ?
O6 Co2 2.081(2) 2_666 ?
O6 Co1 2.156(2) 1_646 ?
O8 H8A 0.7417 . ?
O8 H8B 0.6929 . ?
O9 Co1 2.110(2) 2_575 ?
O9 H9 0.9328 . ?
O10 H10A 0.8538 . ?
O10 H10B 0.8514 . ?
O11 H11A 1.0210 . ?
O11 H11B 1.0248 . ?
O12 H12A 1.0308 . ?
O12 H12B 1.0643 . ?

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
C6 C1 C2 119.4(2) . . ?
C6 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 C8 118.1(2) . . ?
C1 C2 C8 122.1(2) . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 117.7(3) . . ?
C3 C4 C9 121.6(3) . . ?
C5 C4 C9 120.6(3) . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 C7 117.9(2) . . ?
C1 C6 C7 122.3(2) . . ?
O1 C7 O2 125.1(3) . . ?
O1 C7 C6 115.8(2) . . ?
O2 C7 C6 119.1(2) . . ?
O3 C8 O4 125.1(3) . . ?
O3 C8 C2 119.5(2) . . ?
O4 C8 C2 115.4(2) . . ?
C10' C9 C14' 114.8(6) . . ?
C10 C9 C14 118.4(4) . . ?
C10 C9 C4 124.3(4) . . ?
C10' C9 C4 120.3(5) . . ?
C14' C9 C4 121.2(5) . . ?
C14 C9 C4 117.0(4) . . ?
C11 C12 O5 120.1(4) . . ?
C13' C12 O5 117.8(5) . . ?
C13' C12 C11' 117.2(7) . . ?
O5 C12 C11' 119.0(5) . . ?
C11 C12 C13 120.0(4) . . ?
O5 C12 C13 119.8(4) . . ?
C9 C10 C11 123.2(5) . . ?
C9 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
C12 C11 C10 122.1(5) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C14 C13 C12 118.0(5) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C13 C14 C9 117.9(5) . . ?
C13 C14 H14 121.1 . . ?
C9 C14 H14 121.1 . . ?
C9 C10' C11' 122.3(9) . . ?
C9 C10' H10' 118.5 . . ?
C11' C10' H10' 119.1 . . ?
C10' C11' C12 117.4(9) . . ?
C10' C11' H11' 121.2 . . ?
C12 C11' H11' 121.1 . . ?
C12 C13' C14' 118.7(9) . . ?
C12 C13' H13' 120.6 . . ?
C14' C13' H13' 120.6 . . ?
C9 C14' C13' 120.3(9) . . ?
C9 C14' H14' 120.0 . . ?
C13' C14' H14' 119.4 . . ?
C12 O5 C15' 114.1(5) . . ?
C12 O5 C15 115.9(4) . . ?
O7 C16 O6 125.0(3) . . ?
O7 C16 C15' 114.6(5) . . ?
O6 C16 C15' 118.4(5) . . ?
O7 C16 C15 116.2(4) . . ?
O6 C16 C15 117.7(4) . . ?
O5 C15 C17 116.7(8) . . ?
O5 C15 C16 102.9(5) . . ?
C17 C15 C16 108.4(7) . . ?
O5 C15 H15 110.4 . . ?
C17 C15 H15 108.0 . . ?
C16 C15 H15 110.3 . . ?
C15 C17 H17A 107.4 . . ?
C15 C17 H17B 110.2 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 110.7 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C15' C17' 115.7(10) . . ?
O5 C15' C16 108.1(7) . . ?
C17' C15' C16 115.8(10) . . ?
O5 C15' H15' 99.5 . . ?
C17' C15' H15' 32.1 . . ?
C16 C15' H15' 98.7 . . ?
O5 C15' H17F 148.2 . . ?
C17' C15' H17F 40.5 . . ?
C16 C15' H17F 102.9 . . ?
H15' C15' H17F 68.3 . . ?
C15' C17' H15' 39.3 . . ?
C15' C17' H17D 93.5 . . ?
H15' C17' H17D 103.0 . . ?
C15' C17' H17E 156.7 . . ?
H15' C17' H17E 133.3 . . ?
H17D C17' H17E 109.5 . . ?
C15' C17' H17F 56.5 . . ?
H15' C17' H17F 89.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
O9 Co1 O2 103.17(8) . . ?
O9 Co1 O9 81.01(8) . 2_575 ?
O2 Co1 O9 100.37(9) . 2_575 ?
O9 Co1 O3 176.16(7) . 2_565 ?
O2 Co1 O3 80.37(8) . 2_565 ?
O9 Co1 O3 96.97(8) 2_575 2_565 ?
O9 Co1 O8 90.32(9) . . ?
O2 Co1 O8 92.15(9) . . ?
O9 Co1 O8 166.10(8) 2_575 . ?
O3 Co1 O8 91.02(9) 2_565 . ?
O9 Co1 O6 89.75(8) . 1_464 ?
O2 Co1 O6 166.52(8) . 1_464 ?
O9 Co1 O6 77.59(8) 2_575 1_464 ?
O3 Co1 O6 86.62(8) 2_565 1_464 ?
O8 Co1 O6 91.61(9) . 1_464 ?
O1 Co2 O4 160.82(9) . 1_565 ?
O1 Co2 O9 100.38(9) . . ?
O4 Co2 O9 97.42(9) 1_565 . ?
O1 Co2 O6 97.28(9) . 2_666 ?
O4 Co2 O6 92.46(9) 1_565 2_666 ?
O9 Co2 O6 81.07(8) . 2_666 ?
O1 Co2 O10 86.28(10) . . ?
O4 Co2 O10 84.28(10) 1_565 . ?
O9 Co2 O10 97.84(11) . . ?
O6 Co2 O10 176.41(9) 2_666 . ?
C7 O1 Co2 134.74(19) . . ?
C7 O2 Co1 126.82(19) . . ?
C8 O3 Co1 128.55(18) . 2_565 ?
C8 O4 Co2 129.85(19) . 1_545 ?
C16 O6 Co2 126.7(2) . 2_666 ?
C16 O6 Co1 132.6(2) . 1_646 ?
Co2 O6 Co1 93.64(9) 2_666 1_646 ?
Co1 O8 H8A 124.2 . . ?
Co1 O8 H8B 102.7 . . ?
H8A O8 H8B 109.5 . . ?
Co2 O9 Co1 115.17(9) . . ?
Co2 O9 Co1 96.49(9) . 2_575 ?
Co1 O9 Co1 98.99(8) . 2_575 ?
Co2 O9 H9 112.8 . . ?
Co1 O9 H9 110.8 . . ?
Co1 O9 H9 121.6 2_575 . ?
Co2 O10 H10A 113.5 . . ?
Co2 O10 H10B 113.2 . . ?
H10A O10 H10B 111.2 . . ?
H11A O11 H11B 101.4 . . ?
H12A O12 H12B 110.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8A O11 0.74 2.32 3.051(4) 166.7 .
O8 H8B O7 0.69 2.23 2.893(4) 159.5 1_464
O9 H9 O10 0.93 2.33 3.238(4) 164.9 2_675
O10 H10A O11 0.85 1.89 2.700(4) 158.0 .
O10 H10B O7 0.85 1.97 2.778(4) 158.2 2_766
O11 H11A O12 1.02 1.67 2.691(5) 177.5 .
O11 H11B O2 1.02 2.03 3.005(4) 158.5 1_655
O11 H11B O3 1.02 2.48 3.208(4) 127.3 2_665
O12 H12A O3 1.03 1.85 2.873(4) 169.9 1_655
O12 H12B O8 1.06 2.34 2.993(4) 118.2 2_665

_refine_diff_density_max         0.771
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.073

