# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 1527297'
_audit_update_record             
;
2017-02-23 deposited with the CCDC.
2017-05-03 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         ?
_chemical_formula_sum            'C40 H50 Co6 O35'
_chemical_formula_weight         1444.38

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           121
_space_group_name_H-M_alt        'I -4 2 m'
_space_group_name_Hall           'I -4 2'

_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'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x, -y, -z'
'-x, y, -z'
'-y, -x, z'
'y, x, z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   15.790(2)
_cell_length_b                   15.790(2)
_cell_length_c                   22.812(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5688(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             2928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.285
_shelx_estimated_absorpt_T_min   0.613
_shelx_estimated_absorpt_T_max   0.714
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.97791
_diffrn_radiation_type           ?
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11485
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.158
_diffrn_reflns_theta_max         39.435
_diffrn_reflns_theta_full        35.926
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3428
_reflns_number_gt                3051
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1083P)²+42.2280P] 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_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3428
_refine_ls_number_parameters     236
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1907
_refine_ls_wR_factor_gt          0.1796
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.185
_refine_ls_shift/su_mean         0.009

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 0.59393(2) 0.10679(2) 0.25071(2) 0.02480(5) Uani 1 1 d . . . . .
Co2 Co 0.78568(2) 0.21432(2) 0.21394(2) 0.03097(8) Uani 1 2 d S T P F .
O1 O 0.5000 0.0000 0.2500 0.0300(6) Uani 1 4 d S T P . .
O2 O 0.56798(10) 0.12090(11) 0.15795(6) 0.0389(4) Uani 1 1 d . . . . .
O3 O 0.42203(11) 0.11537(11) 0.15659(6) 0.0427(4) Uani 1 1 d . . . . .
O4 O 0.3414(2) 0.1153(3) 0.05616(14) 0.0641(13) Uani 0.5 1 d . . P A 2
H4 H 0.3469 0.1042 0.0920 0.096 Uiso 0.5 1 calc R U P A 2
O5 O 0.6562(2) 0.1086(3) 0.06277(14) 0.0581(12) Uani 0.5 1 d . . P B 2
H5 H 0.6818 0.1551 0.0645 0.087 Uiso 0.5 1 calc R U P B 2
O6 O 0.78085(11) 0.08861(9) 0.17758(8) 0.0468(4) Uani 1 1 d . . . . .
O7 O 0.68229(8) 0.01216(9) 0.22837(6) 0.0299(3) Uani 1 1 d . . . . .
O8 O 0.71784(8) -0.16373(8) 0.24677(7) 0.0334(3) Uani 1 1 d . . . . .
O9 O 0.7186(2) 0.2493(2) 0.13141(13) 0.0552(10) Uani 0.5 1 d . . P . .
H9 H 0.7194 0.2235 0.0992 0.083 Uiso 0.5 1 calc R U P . .
O10 O 0.8540(3) 0.1831(3) 0.29516(18) 0.0855(15) Uani 0.5 1 d . . P . .
H2 H 0.8768 0.1854 0.2619 0.128 Uiso 0.5 1 calc R U P C 1
O11 O 0.8338(5) -0.1662(5) 0.0036(10) 0.186(6) Uani 0.5 2 d S T P D 1
H11B H 0.7974 -0.2027 -0.0071 0.223 Uiso 0.5 2 d R U P D 1
H11A H 0.8569 -0.1432 0.0333 0.223 Uiso 0.5 2 d R U P D 1
O12 O 0.8606(14) -0.1373(13) -0.0556(4) 0.178(7) Uani 0.25 1 d . . P D -1
H12W H 0.9024 -0.1580 -0.0345 0.214 Uiso 0.5 1 d R U P D -1
O13 O 0.7781(3) 0.0000 0.0000 0.153(2) Uani 1 2 d S T P . .
H13W H 0.7969 -0.0504 0.0014 0.184 Uiso 1 1 d R U . . .
C1 C 0.49434(15) 0.11979(12) 0.13129(7) 0.0311(5) Uani 1 1 d . . . . .
C2 C 0.49645(15) 0.12084(13) 0.06278(7) 0.0331(5) Uani 1 1 d . . . . .
C3 C 0.42100(17) 0.12017(17) 0.03017(9) 0.0441(7) Uani 1 1 d . . . . .
H3 H 0.3680 0.1199 0.0499 0.053 Uiso 0.5 1 calc R U P A 1
C4 C 0.57682(16) 0.11994(17) 0.03299(9) 0.0422(6) Uani 1 1 d . . . . .
H4A H 0.6281 0.1192 0.0548 0.051 Uiso 0.5 1 calc R U P B 1
C5 C 0.75457(12) 0.01720(12) 0.19820(8) 0.0303(5) Uani 1 1 d . . . . .
C6 C 0.80490(14) -0.06281(14) 0.18890(10) 0.0414(6) Uani 1 1 d . . . . .
C7 C 0.79176(11) -0.14157(10) 0.21844(8) 0.0257(4) Uani 1 1 d . . . . .
C8 C 0.88280(17) -0.05229(17) 0.15606(14) 0.0688(9) Uani 1 1 d . . . . .
H8A H 0.8915 -0.0019 0.1341 0.083 Uiso 1 1 calc R U . . .
C9 C 0.6740(3) 0.3260(3) 0.1222(3) 0.0912(18) Uani 1 2 d S T P . .
H9A H 0.6585 0.3618 0.1547 0.109 Uiso 1 1 d R U . . .
C10 C 0.6487(4) 0.3513(4) 0.0594(4) 0.127(3) Uani 1 2 d S T P . .
H10A H 0.6078 0.3103 0.0440 0.191 Uiso 0.5 1 calc R U P E -1
H10B H 0.6992 0.3518 0.0344 0.191 Uiso 0.5 1 calc R U P E -1
H10C H 0.6232 0.4078 0.0598 0.191 Uiso 0.5 1 calc R U P E -1
C11 C 0.8318(5) 0.1682(5) 0.3530(4) 0.0686(5) Uani 0.5 2 d S TU P F 2
H11 H 0.7782 0.1927 0.3651 0.082 Uiso 0.5 1 d R U P F 2
C12 C 0.8681(7) 0.0978(7) 0.3303(5) 0.0578(5) Uani 0.25 1 d . U P F 1
H12A H 0.9191 0.0809 0.3173 0.069 Uiso 0.5 2 d R U P F 1
H12B H 0.8207 0.0608 0.3241 0.069 Uiso 0.25 1 d R U P F 1
C13 C 0.8773(4) 0.1227(4) 0.3895(3) 0.1241(5) Uani 1 2 d S TU P . .
H13A H 0.8477 0.1172 0.4261 0.186 Uiso 0.5 1 d R U P F .
H13C H 0.8859 0.0654 0.3738 0.186 Uiso 0.5 1 d R U P . .
H13B H 0.9311 0.1480 0.3956 0.186 Uiso 0.5 1 d R U P . .
O14 O 0.78499(19) -0.2126(2) 0.21265(10) 0.0476(7) Uani 0.5 1 d . . P G -1


_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 2.0719(13) 12_545 ?
Co1 O7 2.1068(14) . ?
Co1 O7 2.1108(14) 12_545 ?
Co1 O2 2.1667(14) . ?
Co1 O3 2.1895(15) 10 ?
Co1 O1 2.2458(4) . ?
Co2 O8 2.1248(13) 12_545 ?
Co2 O8 2.1248(14) 14_655 ?
Co2 O6 2.1527(15) 7_665 ?
Co2 O6 2.1527(15) . ?
Co2 O10 2.200(4) 7_665 ?
Co2 O10 2.200(4) . ?
Co2 O9 2.230(3) . ?
Co2 O9 2.230(3) 7_665 ?
O1 Co1 2.2457(4) 3_655 ?
O1 Co1 2.2457(4) 12_545 ?
O1 Co1 2.2457(4) 10 ?
O2 C1 1.312(3) . ?
O3 C1 1.281(3) . ?
O3 Co1 2.1894(15) 12_545 ?
O4 C3 1.392(4) . ?
O5 C4 1.437(4) . ?
O6 C5 1.290(2) . ?
O7 C5 1.335(2) . ?
O7 Co1 2.1107(14) 10 ?
O8 C7 1.379(2) . ?
O8 O14 1.525(3) . ?
O8 Co1 2.0719(13) 10 ?
O8 Co2 2.1248(13) 10 ?
O9 O9 0.716(7) 7_665 ?
O9 C9 1.416(7) . ?
O10 O10 0.830(9) 7_665 ?
O10 C12 1.370(11) 7_665 ?
O10 C11 1.385(10) . ?
O10 C12 1.584(11) . ?
O11 O12 1.49(2) . ?
C1 C2 1.563(2) . ?
C2 C3 1.405(3) . ?
C2 C4 1.440(3) . ?
C3 C4 1.441(3) 6_655 ?
C4 C3 1.441(3) 6_655 ?
C5 C6 1.508(3) . ?
C6 C7 1.430(3) . ?
C6 C8 1.450(4) . ?
C7 O14 1.135(4) . ?
C7 C7 1.489(3) 8_645 ?
C8 C8 1.450(5) 8_645 ?
C9 O9 1.416(7) 7_665 ?
C9 C10 1.539(11) . ?
C11 C13 1.313(13) . ?
C11 O10 1.385(10) 7_665 ?
C12 C12 0.76(2) 7_665 ?
C12 O10 1.370(11) 7_665 ?
C12 C13 1.412(13) . ?
C13 C12 1.412(13) 7_665 ?

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 O7 104.75(5) 12_545 . ?
O8 Co1 O7 86.44(5) 12_545 12_545 ?
O7 Co1 O7 168.76(5) . 12_545 ?
O8 Co1 O2 92.33(6) 12_545 . ?
O7 Co1 O2 87.82(6) . . ?
O7 Co1 O2 90.72(6) 12_545 . ?
O8 Co1 O3 93.84(7) 12_545 10 ?
O7 Co1 O3 89.07(6) . 10 ?
O7 Co1 O3 91.24(6) 12_545 10 ?
O2 Co1 O3 173.64(7) . 10 ?
O8 Co1 O1 170.74(4) 12_545 . ?
O7 Co1 O1 84.44(4) . . ?
O7 Co1 O1 84.35(4) 12_545 . ?
O2 Co1 O1 86.87(5) . . ?
O3 Co1 O1 87.31(5) 10 . ?
O8 Co2 O8 76.98(7) 12_545 14_655 ?
O8 Co2 O6 175.80(6) 12_545 7_665 ?
O8 Co2 O6 98.89(6) 14_655 7_665 ?
O8 Co2 O6 98.89(6) 12_545 . ?
O8 Co2 O6 175.80(6) 14_655 . ?
O6 Co2 O6 85.23(9) 7_665 . ?
O8 Co2 O10 81.98(12) 12_545 7_665 ?
O8 Co2 O10 95.47(12) 14_655 7_665 ?
O6 Co2 O10 97.79(12) 7_665 7_665 ?
O6 Co2 O10 83.11(12) . 7_665 ?
O8 Co2 O10 95.47(12) 12_545 . ?
O8 Co2 O10 81.98(12) 14_655 . ?
O6 Co2 O10 83.11(12) 7_665 . ?
O6 Co2 O10 97.79(12) . . ?
O10 Co2 O10 21.8(2) 7_665 . ?
O8 Co2 O9 85.36(10) 12_545 . ?
O8 Co2 O9 96.84(10) 14_655 . ?
O6 Co2 O9 95.96(10) 7_665 . ?
O6 Co2 O9 83.48(10) . . ?
O10 Co2 O9 159.88(14) 7_665 . ?
O10 Co2 O9 178.35(15) . . ?
O8 Co2 O9 96.84(10) 12_545 7_665 ?
O8 Co2 O9 85.36(10) 14_655 7_665 ?
O6 Co2 O9 83.48(10) 7_665 7_665 ?
O6 Co2 O9 95.96(10) . 7_665 ?
O10 Co2 O9 178.35(15) 7_665 7_665 ?
O10 Co2 O9 159.88(14) . 7_665 ?
O9 Co2 O9 18.48(18) . 7_665 ?
Co1 O1 Co1 90.0 3_655 12_545 ?
Co1 O1 Co1 90.003(1) 3_655 10 ?
Co1 O1 Co1 179.174(14) 12_545 10 ?
Co1 O1 Co1 179.174(14) 3_655 . ?
Co1 O1 Co1 90.0 12_545 . ?
Co1 O1 Co1 90.0 10 . ?
C1 O2 Co1 128.22(12) . . ?
C1 O3 Co1 128.95(13) . 12_545 ?
C5 O6 Co2 132.59(14) . . ?
C5 O7 Co1 130.43(12) . . ?
C5 O7 Co1 130.29(12) . 10 ?
Co1 O7 Co1 97.71(5) . 10 ?
C7 O8 O14 45.66(15) . . ?
C7 O8 Co1 126.46(11) . 10 ?
O14 O8 Co1 150.68(14) . 10 ?
C7 O8 Co2 116.72(10) . 10 ?
O14 O8 Co2 76.96(13) . 10 ?
Co1 O8 Co2 116.63(6) 10 10 ?
O9 O9 C9 75.35(15) 7_665 . ?
O9 O9 Co2 80.76(9) 7_665 . ?
C9 O9 Co2 125.0(3) . . ?
O10 O10 C12 88.5(5) 7_665 7_665 ?
O10 O10 C11 72.6(2) 7_665 . ?
O10 O10 C12 59.9(4) 7_665 . ?
C12 O10 C12 28.7(8) 7_665 . ?
O10 O10 Co2 79.12(11) 7_665 . ?
C12 O10 Co2 153.8(5) 7_665 . ?
C11 O10 Co2 135.7(4) . . ?
C12 O10 Co2 133.3(5) . . ?
O3 C1 O2 125.56(16) . . ?
O3 C1 C2 118.02(19) . . ?
O2 C1 C2 116.38(18) . . ?
C3 C2 C4 119.84(17) . . ?
C3 C2 C1 120.75(19) . . ?
C4 C2 C1 119.38(19) . . ?
O4 C3 C2 122.7(2) . . ?
O4 C3 C4 116.6(2) . 6_655 ?
C2 C3 C4 120.6(2) . 6_655 ?
O5 C4 C2 123.2(2) . . ?
O5 C4 C3 116.9(2) . 6_655 ?
C2 C4 C3 119.5(2) . 6_655 ?
O6 C5 O7 120.99(18) . . ?
O6 C5 C6 120.76(18) . . ?
O7 C5 C6 118.25(17) . . ?
C7 C6 C8 117.8(2) . . ?
C7 C6 C5 125.89(18) . . ?
C8 C6 C5 115.08(19) . . ?
O14 C7 O8 73.98(18) . . ?
O14 C7 C6 145.0(2) . . ?
O8 C7 C6 124.36(16) . . ?
O14 C7 C7 50.75(18) . 8_645 ?
O8 C7 C7 114.77(8) . 8_645 ?
C6 C7 C7 120.83(11) . 8_645 ?
C8 C8 C6 121.26(14) 8_645 . ?
O9 C9 O9 29.3(3) 7_665 . ?
O9 C9 C10 119.3(5) 7_665 . ?
O9 C9 C10 119.3(5) . . ?
C13 C11 O10 124.0(8) . . ?
C13 C11 O10 124.0(8) . 7_665 ?
O10 C11 O10 34.9(4) . 7_665 ?
C12 C12 O10 91.5(5) 7_665 7_665 ?
C12 C12 C13 74.4(4) 7_665 . ?
O10 C12 C13 117.8(8) 7_665 . ?
C12 C12 O10 59.9(4) 7_665 . ?
O10 C12 O10 31.6(4) 7_665 . ?
C13 C12 O10 105.2(7) . . ?
C12 C13 C12 31.2(9) 7_665 . ?
C7 O14 O8 60.35(18) . . ?

_refine_diff_density_max         1.485
_refine_diff_density_min         -1.474
_refine_diff_density_rms         0.161

