# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2058909'
loop_
_audit_author_name
_audit_author_address
NYSO
;tongji university
China
;
_audit_update_record             
;
2021-03-13 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H6 Na3 O27 S6 Y3'
_chemical_formula_weight         966.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 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-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'-x, -x+y, -z+1/3'
'x-y, -y, -z+2/3'

_cell_length_a                   6.8191(3)
_cell_length_b                   6.8191(3)
_cell_length_c                   12.7035(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     511.57(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5183
_cell_measurement_theta_min      3.4500
_cell_measurement_theta_max      27.1252

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.136
_exptl_crystal_F_000             468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    9.250
_shelx_estimated_absorpt_T_min   0.4703
_shelx_estimated_absorpt_T_max   0.7455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4703
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'w scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            5660
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.450
_diffrn_reflns_theta_max         27.124
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             746
_reflns_number_gt                720
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.584
_reflns_Friedel_fraction_max     0.948
_reflns_Friedel_fraction_full    0.944

_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0145P)²+0.1933P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 254 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         746
_refine_ls_number_parameters     61
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0157
_refine_ls_wR_factor_ref         0.0389
_refine_ls_wR_factor_gt          0.0385
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
Y1 Y 0.56326(6) 0.000000 -0.166667 0.00836(12) Uani 1 2 d S T P . .
S1 S 0.55720(14) 0.01405(14) 0.07410(5) 0.00821(17) Uani 1 1 d . . . . .
O1 O 0.6153(4) -0.1250(4) 0.00545(16) 0.0141(5) Uani 1 1 d . . . . .
O1W O 0.9132(7) 0.000000 -0.166667 0.0373(12) Uani 1 2 d S T P . .
H1 H 1.003095 0.093795 -0.200525 0.056 Uiso 1 1 d R U . . .
O2 O 0.7568(4) 0.1734(4) 0.13512(17) 0.0137(5) Uani 1 1 d . . . . .
O3 O 0.4845(4) 0.1330(4) 0.00101(14) 0.0138(5) Uani 1 1 d . . . . .
O4 O 0.3784(4) -0.1280(4) 0.14850(17) 0.0146(6) Uani 1 1 d . . . . .
Na1 Na 0.4711(3) 0.4711(3) 0.000000 0.0176(4) Uani 1 2 d S T P . .


_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
Y1 O2 2.360(2) 3_664 ?
Y1 O2 2.360(2) 4_545 ?
Y1 O1W 2.386(4) . ?
Y1 O4 2.390(3) 3_654 ?
Y1 O4 2.390(3) 4_655 ?
Y1 O1 2.436(2) 6_554 ?
Y1 O1 2.436(2) . ?
Y1 O3 2.477(2) . ?
Y1 O3 2.477(2) 6_554 ?
Y1 S1 3.0611(7) 6_554 ?
Y1 S1 3.0611(7) . ?
Y1 Na1 3.9519(10) 1_545 ?
S1 O4 1.462(2) . ?
S1 O2 1.468(2) . ?
S1 O3 1.472(2) . ?
S1 O1 1.481(2) . ?
S1 Na1 3.2974(7) 2_655 ?
O1 Na1 2.418(3) 1_545 ?
O1W H1 0.7602 . ?
O1W H1 0.7602 6_554 ?
O2 Na1 2.884(2) 2_655 ?
O3 Na1 2.353(3) . ?
O4 Na1 2.536(2) 2_655 ?

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 Y1 O2 78.37(11) 3_664 4_545 ?
O2 Y1 O1W 140.81(6) 3_664 . ?
O2 Y1 O1W 140.82(6) 4_545 . ?
O2 Y1 O4 144.79(9) 3_664 3_654 ?
O2 Y1 O4 73.25(8) 4_545 3_654 ?
O1W Y1 O4 70.05(6) . 3_654 ?
O2 Y1 O4 73.25(8) 3_664 4_655 ?
O2 Y1 O4 144.79(9) 4_545 4_655 ?
O1W Y1 O4 70.05(6) . 4_655 ?
O4 Y1 O4 140.11(13) 3_654 4_655 ?
O2 Y1 O1 84.94(8) 3_664 6_554 ?
O2 Y1 O1 125.83(7) 4_545 6_554 ?
O1W Y1 O1 71.30(5) . 6_554 ?
O4 Y1 O1 95.00(8) 3_654 6_554 ?
O4 Y1 O1 72.18(7) 4_655 6_554 ?
O2 Y1 O1 125.83(7) 3_664 . ?
O2 Y1 O1 84.94(8) 4_545 . ?
O1W Y1 O1 71.30(5) . . ?
O4 Y1 O1 72.18(7) 3_654 . ?
O4 Y1 O1 95.00(8) 4_655 . ?
O1 Y1 O1 142.59(11) 6_554 . ?
O2 Y1 O3 69.09(7) 3_664 . ?
O2 Y1 O3 74.75(8) 4_545 . ?
O1W Y1 O3 113.57(6) . . ?
O4 Y1 O3 121.06(8) 3_654 . ?
O4 Y1 O3 75.93(8) 4_655 . ?
O1 Y1 O3 143.51(7) 6_554 . ?
O1 Y1 O3 56.81(7) . . ?
O2 Y1 O3 74.75(8) 3_664 6_554 ?
O2 Y1 O3 69.09(7) 4_545 6_554 ?
O1W Y1 O3 113.57(6) . 6_554 ?
O4 Y1 O3 75.93(8) 3_654 6_554 ?
O4 Y1 O3 121.06(8) 4_655 6_554 ?
O1 Y1 O3 56.81(7) 6_554 6_554 ?
O1 Y1 O3 143.51(7) . 6_554 ?
O3 Y1 O3 132.86(11) . 6_554 ?
O2 Y1 S1 79.87(6) 3_664 6_554 ?
O2 Y1 S1 97.50(6) 4_545 6_554 ?
O1W Y1 S1 91.670(17) . 6_554 ?
O4 Y1 S1 83.58(6) 3_654 6_554 ?
O4 Y1 S1 97.57(5) 4_655 6_554 ?
O1 Y1 S1 28.46(5) 6_554 6_554 ?
O1 Y1 S1 153.88(5) . 6_554 ?
O3 Y1 S1 148.90(5) . 6_554 ?
O3 Y1 S1 28.41(5) 6_554 6_554 ?
O2 Y1 S1 97.51(6) 3_664 . ?
O2 Y1 S1 79.88(6) 4_545 . ?
O1W Y1 S1 91.670(17) . . ?
O4 Y1 S1 97.57(5) 3_654 . ?
O4 Y1 S1 83.57(6) 4_655 . ?
O1 Y1 S1 153.88(5) 6_554 . ?
O1 Y1 S1 28.46(5) . . ?
O3 Y1 S1 28.41(5) . . ?
O3 Y1 S1 148.90(5) 6_554 . ?
S1 Y1 S1 176.66(3) 6_554 . ?
O2 Y1 Na1 143.36(6) 3_664 1_545 ?
O2 Y1 Na1 70.03(6) 4_545 1_545 ?
O1W Y1 Na1 72.70(2) . 1_545 ?
O4 Y1 Na1 37.94(5) 3_654 1_545 ?
O4 Y1 Na1 125.86(6) 4_655 1_545 ?
O1 Y1 Na1 128.67(6) 6_554 1_545 ?
O1 Y1 Na1 35.36(5) . 1_545 ?
O3 Y1 Na1 84.76(5) . 1_545 ?
O3 Y1 Na1 109.21(6) 6_554 1_545 ?
S1 Y1 Na1 121.50(2) 6_554 1_545 ?
S1 Y1 Na1 59.653(18) . 1_545 ?
O4 S1 O2 107.86(13) . . ?
O4 S1 O3 111.94(15) . . ?
O2 S1 O3 111.59(14) . . ?
O4 S1 O1 110.98(14) . . ?
O2 S1 O1 109.82(14) . . ?
O3 S1 O1 104.65(12) . . ?
O4 S1 Y1 130.17(10) . . ?
O2 S1 Y1 121.92(10) . . ?
O3 S1 Y1 53.17(8) . . ?
O1 S1 Y1 51.64(9) . . ?
O4 S1 Na1 46.99(9) . 2_655 ?
O2 S1 Na1 60.88(9) . 2_655 ?
O3 S1 Na1 127.94(9) . 2_655 ?
O1 S1 Na1 126.88(9) . 2_655 ?
Y1 S1 Na1 176.88(3) . 2_655 ?
S1 O1 Na1 131.26(13) . 1_545 ?
S1 O1 Y1 99.91(11) . . ?
Na1 O1 Y1 108.98(8) 1_545 . ?
Y1 O1W H1 112.7 . . ?
Y1 O1W H1 112.701(1) . 6_554 ?
H1 O1W H1 134.6 . 6_554 ?
S1 O2 Y1 142.45(14) . 2_655 ?
S1 O2 Na1 92.71(11) . 2_655 ?
Y1 O2 Na1 104.17(8) 2_655 2_655 ?
S1 O3 Na1 137.06(13) . . ?
S1 O3 Y1 98.41(11) . . ?
Na1 O3 Y1 118.42(8) . . ?
S1 O4 Y1 145.25(14) . 2_545 ?
S1 O4 Na1 108.09(13) . 2_655 ?
Y1 O4 Na1 106.66(9) 2_545 2_655 ?
O3 Na1 O3 123.85(16) . 4 ?
O3 Na1 O1 157.37(12) . 1_565 ?
O3 Na1 O1 78.72(8) 4 1_565 ?
O3 Na1 O1 78.72(8) . 4_655 ?
O3 Na1 O1 157.37(12) 4 4_655 ?
O1 Na1 O1 78.80(12) 1_565 4_655 ?
O3 Na1 O4 80.87(8) . 5_665 ?
O3 Na1 O4 112.18(7) 4 5_665 ?
O1 Na1 O4 89.01(9) 1_565 5_665 ?
O1 Na1 O4 69.99(8) 4_655 5_665 ?
O3 Na1 O4 112.18(7) . 3_664 ?
O3 Na1 O4 80.87(8) 4 3_664 ?
O1 Na1 O4 69.99(8) 1_565 3_664 ?
O1 Na1 O4 89.01(9) 4_655 3_664 ?
O4 Na1 O4 153.10(14) 5_665 3_664 ?
O3 Na1 O2 62.24(7) . 3_664 ?
O3 Na1 O2 98.71(8) 4 3_664 ?
O1 Na1 O2 120.55(7) 1_565 3_664 ?
O1 Na1 O2 90.45(7) 4_655 3_664 ?
O4 Na1 O2 141.27(7) 5_665 3_664 ?
O4 Na1 O2 51.33(7) 3_664 3_664 ?
O3 Na1 O2 98.71(8) . 5_665 ?
O3 Na1 O2 62.24(7) 4 5_665 ?
O1 Na1 O2 90.45(7) 1_565 5_665 ?
O1 Na1 O2 120.55(7) 4_655 5_665 ?
O4 Na1 O2 51.33(7) 5_665 5_665 ?
O4 Na1 O2 141.27(7) 3_664 5_665 ?
O2 Na1 O2 140.98(12) 3_664 5_665 ?
O3 Na1 S1 87.85(5) . 3_664 ?
O3 Na1 S1 89.77(5) 4 3_664 ?
O1 Na1 S1 94.51(6) 1_565 3_664 ?
O1 Na1 S1 89.40(6) 4_655 3_664 ?
O4 Na1 S1 158.02(7) 5_665 3_664 ?
O4 Na1 S1 24.93(6) 3_664 3_664 ?
O2 Na1 S1 26.41(4) 3_664 3_664 ?
O2 Na1 S1 150.02(7) 5_665 3_664 ?
O3 Na1 S1 89.77(5) . 5_665 ?
O3 Na1 S1 87.85(5) 4 5_665 ?
O1 Na1 S1 89.40(6) 1_565 5_665 ?
O1 Na1 S1 94.51(6) 4_655 5_665 ?
O4 Na1 S1 24.93(6) 5_665 5_665 ?
O4 Na1 S1 158.02(7) 3_664 5_665 ?
O2 Na1 S1 150.02(7) 3_664 5_665 ?
O2 Na1 S1 26.41(4) 5_665 5_665 ?
S1 Na1 S1 174.95(7) 3_664 5_665 ?
O3 Na1 Y1 70.94(6) . 2_655 ?
O3 Na1 Y1 146.19(5) 4 2_655 ?
O1 Na1 Y1 89.11(7) 1_565 2_655 ?
O1 Na1 Y1 35.66(5) 4_655 2_655 ?
O4 Na1 Y1 35.40(6) 5_665 2_655 ?
O4 Na1 Y1 124.47(8) 3_664 2_655 ?
O2 Na1 Y1 114.51(5) 3_664 2_655 ?
O2 Na1 Y1 86.73(4) 5_665 2_655 ?
S1 Na1 Y1 122.84(3) 3_664 2_655 ?
S1 Na1 Y1 60.329(18) 5_665 2_655 ?
O3 Na1 Y1 146.19(5) . 1_565 ?
O3 Na1 Y1 70.94(6) 4 1_565 ?
O1 Na1 Y1 35.66(5) 1_565 1_565 ?
O1 Na1 Y1 89.11(7) 4_655 1_565 ?
O4 Na1 Y1 124.47(8) 5_665 1_565 ?
O4 Na1 Y1 35.40(6) 3_664 1_565 ?
O2 Na1 Y1 86.73(4) 3_664 1_565 ?
O2 Na1 Y1 114.51(5) 5_665 1_565 ?
S1 Na1 Y1 60.329(18) 3_664 1_565 ?
S1 Na1 Y1 122.84(3) 5_665 1_565 ?
Y1 Na1 Y1 115.21(5) 2_655 1_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 S1 O1 Na1 -1.1(2) . . . 1_545 ?
O2 S1 O1 Na1 118.11(17) . . . 1_545 ?
O3 S1 O1 Na1 -121.99(16) . . . 1_545 ?
Y1 S1 O1 Na1 -126.3(2) . . . 1_545 ?
Na1 S1 O1 Na1 50.2(2) 2_655 . . 1_545 ?
O4 S1 O1 Y1 125.27(12) . . . . ?
O2 S1 O1 Y1 -115.56(12) . . . . ?
O3 S1 O1 Y1 4.34(16) . . . . ?
Na1 S1 O1 Y1 176.54(5) 2_655 . . . ?
O4 S1 O2 Y1 -118.5(2) . . . 2_655 ?
O3 S1 O2 Y1 4.8(3) . . . 2_655 ?
O1 S1 O2 Y1 120.4(2) . . . 2_655 ?
Y1 S1 O2 Y1 64.0(2) . . . 2_655 ?
Na1 S1 O2 Y1 -117.6(2) 2_655 . . 2_655 ?
O4 S1 O2 Na1 -0.91(15) . . . 2_655 ?
O3 S1 O2 Na1 122.44(11) . . . 2_655 ?
O1 S1 O2 Na1 -121.97(11) . . . 2_655 ?
Y1 S1 O2 Na1 -178.41(5) . . . 2_655 ?
O4 S1 O3 Na1 85.6(2) . . . . ?
O2 S1 O3 Na1 -35.4(3) . . . . ?
O1 S1 O3 Na1 -154.14(19) . . . . ?
Y1 S1 O3 Na1 -149.9(3) . . . . ?
Na1 S1 O3 Na1 33.8(3) 2_655 . . . ?
O4 S1 O3 Y1 -124.55(12) . . . . ?
O2 S1 O3 Y1 114.45(13) . . . . ?
O1 S1 O3 Y1 -4.26(16) . . . . ?
Na1 S1 O3 Y1 -176.34(4) 2_655 . . . ?
O2 S1 O4 Y1 -178.0(2) . . . 2_545 ?
O3 S1 O4 Y1 58.9(3) . . . 2_545 ?
O1 S1 O4 Y1 -57.7(3) . . . 2_545 ?
Y1 S1 O4 Y1 -0.8(3) . . . 2_545 ?
Na1 S1 O4 Y1 -179.1(3) 2_655 . . 2_545 ?
O2 S1 O4 Na1 1.08(18) . . . 2_655 ?
O3 S1 O4 Na1 -122.06(13) . . . 2_655 ?
O1 S1 O4 Na1 121.42(13) . . . 2_655 ?
Y1 S1 O4 Na1 178.31(5) . . . 2_655 ?

_refine_diff_density_max         0.251
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.099



