# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 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_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc245csh
_database_code_depnum_ccdc_archive 'CCDC 1971376'
loop_
_audit_author_name
_audit_author_address
'Nikos Panagiotou'
;University of Cyprus
Cyprus
;
_audit_update_record             
;
2019-12-11 deposited with the CCDC.	2020-05-18 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         'C42 H24 O19 Y3 [+ solvent]'
_chemical_formula_sum            'C42 H24 O19 Y3'
_chemical_formula_weight         1099.34

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   27.755(2)
_cell_length_b                   27.755(2)
_cell_length_c                   24.566(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16389(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    104.8(6)
_cell_measurement_reflns_used    2406
_cell_measurement_theta_min      6.0280
_cell_measurement_theta_max      70.6520

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.668
_exptl_crystal_F_000             3270
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.061
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.018
_exptl_absorpt_coefficient_mu    2.360
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48210
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.510
_oxdiff_exptl_absorpt_empirical_full_max 1.918
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      104.8(6)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            11775
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         4.042
_diffrn_reflns_theta_max         66.995
_diffrn_reflns_theta_full        66.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6482
_reflns_number_gt                4299
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1859P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6482
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0880
_refine_ls_wR_factor_ref         0.2739
_refine_ls_wR_factor_gt          0.2608
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.4602(3) 0.6031(3) 0.1676(3) 0.0807(18) Uani 1 1 d . . . . .
C2 C 0.5020(3) 0.5834(3) 0.1664(3) 0.0768(16) Uani 1 1 d . . . . .
C3 C 0.5051(4) 0.5540(4) 0.2107(4) 0.100(2) Uani 1 1 d . . . . .
H3 H 0.482977 0.547882 0.241188 0.120 Uiso 1 1 calc R U . . .
C4 C 0.5359(3) 0.5935(4) 0.1212(3) 0.095(2) Uani 1 1 d . . . . .
H4 H 0.534232 0.613749 0.091813 0.114 Uiso 1 1 calc R U . . .
C5 C 0.5424(4) 0.5335(5) 0.2087(4) 0.114(3) Uani 1 1 d . . . . .
H5 H 0.544284 0.512579 0.237353 0.137 Uiso 1 1 calc R U . . .
C6 C 0.5720(4) 0.5732(5) 0.1207(4) 0.115(3) Uani 1 1 d . . . . .
H6 H 0.594265 0.578930 0.090375 0.138 Uiso 1 1 calc R U . . .
C7 C 0.5755(4) 0.5444(5) 0.1646(3) 0.108(3) Uani 1 1 d . . . . .
C8 C 0.6201(4) 0.5012(4) 0.1211(3) 0.100(3) Uani 1 1 d . . . . .
C9 C 0.6737(4) 0.5155(5) 0.1069(4) 0.135(4) Uani 1 1 d . . . . .
H9 H 0.703940 0.542786 0.126151 0.162 Uiso 1 1 calc R U . . .
C10 C 0.5759(4) 0.4622(4) 0.0936(3) 0.100(2) Uani 1 1 d . . . . .
H10 H 0.540184 0.453609 0.103658 0.120 Uiso 1 1 calc R U . . .
C11 C 0.6818(4) 0.4877(4) 0.0624(4) 0.117(3) Uani 1 1 d . . . . .
H11 H 0.717642 0.496644 0.052328 0.140 Uiso 1 1 calc R U . . .
C12 C 0.5836(3) 0.4344(4) 0.0496(3) 0.092(2) Uani 1 1 d . . . . .
H12 H 0.553002 0.406985 0.030856 0.110 Uiso 1 1 calc R U . . .
C13 C 0.6372(3) 0.4479(3) 0.0342(3) 0.0783(16) Uani 1 1 d . . . . .
C14 C 0.2478(3) 0.5593(3) 0.3211(3) 0.0765(16) Uani 1 1 d . . . . .
O1 O 0.333333 0.666667 0.2530(3) 0.0720(17) Uani 1 3 d S T P . .
O2 O 0.27039(16) 0.58696(17) 0.19594(19) 0.0728(10) Uani 1 1 d . . . . .
O3 O 0.41007(18) 0.63822(19) 0.30308(19) 0.0795(11) Uani 1 1 d . . . . .
O4 O 0.2898(2) 0.55898(19) 0.30209(19) 0.0826(12) Uani 1 1 d . . . . .
O5 O 0.6147(3) 0.5271(4) 0.1663(2) 0.143(3) Uani 1 1 d . . . . .
O6 O 0.42574(18) 0.58624(19) 0.20625(18) 0.0764(11) Uani 1 1 d . . . . .
O7 O 0.4651(2) 0.6365(2) 0.12920(19) 0.0801(11) Uani 1 1 d . . . . .
Y1 Y 0.35104(2) 0.59602(2) 0.23120(2) 0.0731(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O6 1.259(8) . ?
C1 O7 1.283(8) . ?
C1 C2 1.510(8) . ?
C2 C3 1.390(11) . ?
C2 C4 1.390(10) . ?
C3 C5 1.410(10) . ?
C3 H3 0.9300 . ?
C4 C6 1.374(11) . ?
C4 H4 0.9300 . ?
C5 C7 1.352(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.373(13) . ?
C6 H6 0.9300 . ?
C7 O5 1.395(8) . ?
C8 C10 1.344(12) . ?
C8 O5 1.370(8) . ?
C8 C9 1.379(13) . ?
C9 C11 1.421(11) . ?
C9 H9 0.9300 . ?
C10 C12 1.405(11) . ?
C10 H10 0.9300 . ?
C11 C13 1.364(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.473(9) 9_554 ?
C14 O4 1.258(8) . ?
C14 O3 1.297(8) 3_565 ?
O1 Y1 2.3100(18) 3_565 ?
O1 Y1 2.3100(18) 2_665 ?
O1 Y1 2.3100(18) . ?
O2 Y1 2.294(4) . ?
O2 Y1 2.316(5) 14_455 ?
O2 Y1 2.329(4) 3_565 ?
O3 Y1 2.292(4) . ?
O4 Y1 2.287(5) . ?
O6 Y1 2.305(4) . ?
O7 Y1 2.292(4) 15 ?
Y1 Y1 3.8863(12) 15 ?
Y1 Y1 3.8863(12) 14_455 ?
Y1 Y1 3.8922(10) 2_665 ?
Y1 Y1 3.8922(10) 3_565 ?

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
O6 C1 O7 127.5(6) . . ?
O6 C1 C2 117.3(6) . . ?
O7 C1 C2 115.1(6) . . ?
C3 C2 C4 120.6(6) . . ?
C3 C2 C1 118.8(6) . . ?
C4 C2 C1 120.6(6) . . ?
C2 C3 C5 119.0(8) . . ?
C2 C3 H3 120.5 . . ?
C5 C3 H3 120.5 . . ?
C6 C4 C2 118.9(8) . . ?
C6 C4 H4 120.6 . . ?
C2 C4 H4 120.6 . . ?
C7 C5 C3 119.3(8) . . ?
C7 C5 H5 120.3 . . ?
C3 C5 H5 120.3 . . ?
C7 C6 C4 120.7(8) . . ?
C7 C6 H6 119.7 . . ?
C4 C6 H6 119.7 . . ?
C5 C7 C6 121.5(7) . . ?
C5 C7 O5 117.2(8) . . ?
C6 C7 O5 121.3(8) . . ?
C10 C8 O5 122.4(8) . . ?
C10 C8 C9 121.5(7) . . ?
O5 C8 C9 116.0(8) . . ?
C8 C9 C11 118.7(9) . . ?
C8 C9 H9 120.7 . . ?
C11 C9 H9 120.7 . . ?
C8 C10 C12 120.1(7) . . ?
C8 C10 H10 119.9 . . ?
C12 C10 H10 119.9 . . ?
C13 C11 C9 120.3(8) . . ?
C13 C11 H11 119.9 . . ?
C9 C11 H11 119.9 . . ?
C13 C12 C10 119.7(8) . . ?
C13 C12 H12 120.2 . . ?
C10 C12 H12 120.2 . . ?
C11 C13 C12 119.7(7) . . ?
C11 C13 C14 121.1(7) . 9_554 ?
C12 C13 C14 119.2(7) . 9_554 ?
O4 C14 O3 124.9(6) . 3_565 ?
O4 C14 C13 118.2(6) . 5 ?
O3 C14 C13 116.8(6) 3_565 5 ?
Y1 O1 Y1 114.80(13) 3_565 2_665 ?
Y1 O1 Y1 114.80(13) 3_565 . ?
Y1 O1 Y1 114.80(13) 2_665 . ?
Y1 O2 Y1 114.94(17) . 14_455 ?
Y1 O2 Y1 114.71(19) . 3_565 ?
Y1 O2 Y1 113.60(17) 14_455 3_565 ?
C14 O3 Y1 136.8(4) 2_665 . ?
C14 O4 Y1 139.6(4) . . ?
C8 O5 C7 117.6(6) . . ?
C1 O6 Y1 135.8(4) . . ?
C1 O7 Y1 137.4(4) . 15 ?
O4 Y1 O7 80.47(18) . 14_455 ?
O4 Y1 O3 79.86(17) . . ?
O7 Y1 O3 131.23(17) 14_455 . ?
O4 Y1 O2 76.87(17) . . ?
O7 Y1 O2 76.98(16) 14_455 . ?
O3 Y1 O2 139.10(16) . . ?
O4 Y1 O6 131.29(16) . . ?
O7 Y1 O6 81.44(17) 14_455 . ?
O3 Y1 O6 79.04(17) . . ?
O2 Y1 O6 140.60(17) . . ?
O4 Y1 O1 77.25(18) . . ?
O7 Y1 O1 138.86(13) 14_455 . ?
O3 Y1 O1 77.82(18) . . ?
O2 Y1 O1 64.56(15) . . ?
O6 Y1 O1 138.37(12) . . ?
O4 Y1 O2 139.36(15) . 15 ?
O7 Y1 O2 77.66(15) 14_455 15 ?
O3 Y1 O2 139.25(15) . 15 ?
O2 Y1 O2 65.09(15) . 15 ?
O6 Y1 O2 78.38(15) . 15 ?
O1 Y1 O2 97.8(2) . 15 ?
O4 Y1 O2 138.37(16) . 2_665 ?
O7 Y1 O2 139.57(17) 14_455 2_665 ?
O3 Y1 O2 77.71(16) . 2_665 ?
O2 Y1 O2 98.4(2) . 2_665 ?
O6 Y1 O2 77.53(15) . 2_665 ?
O1 Y1 O2 64.01(15) . 2_665 ?
O2 Y1 O2 64.55(15) 15 2_665 ?
O4 Y1 Y1 158.72(11) . 15 ?
O7 Y1 Y1 106.93(12) 14_455 15 ?
O3 Y1 Y1 107.45(12) . 15 ?
O2 Y1 Y1 85.29(11) . 15 ?
O6 Y1 Y1 69.98(11) . 15 ?
O1 Y1 Y1 84.70(16) . 15 ?
O2 Y1 Y1 32.36(9) 15 15 ?
O2 Y1 Y1 33.10(12) 2_665 15 ?
O4 Y1 Y1 106.50(12) . 14_455 ?
O7 Y1 Y1 69.10(12) 14_455 14_455 ?
O3 Y1 Y1 159.66(12) . 14_455 ?
O2 Y1 Y1 32.71(11) . 14_455 ?
O6 Y1 Y1 108.42(12) . 14_455 ?
O1 Y1 Y1 84.70(16) . 14_455 ?
O2 Y1 Y1 33.30(9) 15 14_455 ?
O2 Y1 Y1 85.36(11) 2_665 14_455 ?
Y1 Y1 Y1 60.10(2) 15 14_455 ?
O4 Y1 Y1 106.50(12) . 2_665 ?
O7 Y1 Y1 159.10(12) 14_455 2_665 ?
O3 Y1 Y1 69.67(12) . 2_665 ?
O2 Y1 Y1 85.34(10) . 2_665 ?
O6 Y1 Y1 106.37(11) . 2_665 ?
O1 Y1 Y1 32.60(7) . 2_665 ?
O2 Y1 Y1 84.87(10) 15 2_665 ?
O2 Y1 Y1 32.37(11) 2_665 2_665 ?
Y1 Y1 Y1 59.948(10) 15 2_665 ?
Y1 Y1 Y1 90.0 14_455 2_665 ?
O4 Y1 Y1 68.72(11) . 3_565 ?
O7 Y1 Y1 106.69(13) 14_455 3_565 ?
O3 Y1 Y1 106.82(12) . 3_565 ?
O2 Y1 Y1 32.92(11) . 3_565 ?
O6 Y1 Y1 159.93(11) . 3_565 ?
O1 Y1 Y1 32.60(7) . 3_565 ?
O2 Y1 Y1 85.38(10) 15 3_565 ?
O2 Y1 Y1 84.90(10) 2_665 3_565 ?
Y1 Y1 Y1 90.0 15 3_565 ?
Y1 Y1 Y1 59.948(10) 14_455 3_565 ?
Y1 Y1 Y1 60.0 2_665 3_565 ?

_refine_diff_density_max         1.654
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.105



