# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_sq
_database_code_depnum_ccdc_archive 'CCDC 2041740'
loop_
_audit_author_name
_audit_author_address
'ye yu'
;Jilin University
China
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H48 N6 O50 Y9'
_chemical_formula_weight         2885.59

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'
N N 0.0061 0.0033 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'

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

_cell_length_a                   21.6964(4)
_cell_length_b                   21.6964(4)
_cell_length_c                   24.8326(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10123.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.02

_exptl_crystal_description       Hexagonal
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.947
_exptl_crystal_F_000             2834
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.599
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6329
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67677
_diffrn_reflns_av_unetI/netI     0.0091
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.318
_diffrn_reflns_theta_max         25.031
_diffrn_reflns_theta_full        25.031
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3315
_reflns_number_gt                3180
_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-2016/6 (Sheldrick, 2016)'
_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)+(0.3000P)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         3315
_refine_ls_number_parameters     136
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.3308
_refine_ls_wR_factor_gt          0.3091
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.191
_refine_ls_shift/su_max          0.007
_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 0.76827(2) -0.00714(2) 0.65974(2) 0.074 Uani 1 1 d . . . . .
C2 C 0.71340(2) -0.00450(2) 0.62587(2) 0.085 Uani 1 1 d . . . . .
C3 C 0.73030(2) 0.04655(2) 0.58760(2) 0.102 Uani 1 1 d . . . . .
H3 H 0.778756 0.082273 0.583335 0.122 Uiso 1 1 calc R U . . .
C4 C 0.68005(2) 0.04854(2) 0.55484(2) 0.133 Uani 1 1 d . . . . .
H4 H 0.694713 0.084474 0.528082 0.160 Uiso 1 1 calc R U . . .
C5 C 0.60835(2) -0.00121(2) 0.56038(2) 0.098 Uani 1 1 d . . . . .
C6 C 0.59068(2) -0.05096(2) 0.60162(2) 0.124 Uani 1 1 d . . . . .
H6 H 0.542123 -0.083910 0.609137 0.149 Uiso 1 1 calc R U . . .
C7 C 0.64421(2) -0.05246(2) 0.63191(2) 0.111 Uani 1 1 d . . . . .
H7 H 0.630974 -0.089074 0.657915 0.133 Uiso 1 1 calc R U . . .
C8 C 0.55398(2) 0.00000(2) 0.52817(2) 0.101 Uani 1 1 d . . . . .
N1 N 0.49676(2) -0.00649(2) 0.55497(2) 0.098 Uani 1 2 d S T P . .
O1 O 0.83315(2) 0.04197(2) 0.65047(2) 0.093 Uani 1 1 d . U . . .
O2 O 0.95205(2) 0.04795(2) 0.58626(2) 0.138 Uani 1 2 d S TU P . .
O3 O 1.000000 0.000000 0.69535(2) 0.049 Uani 1 6 d S TU P . .
O4 O 1.06162(2) 0.12324(2) 0.66883(2) 0.034 Uani 1 2 d S TU P . .
O5 O 0.99065(2) 0.12008(2) 0.750000 0.056 Uani 1 2 d S TU P . .
O6 O 0.89566(2) 0.10434(2) 0.750000 0.083 Uani 1 4 d S TU P . .
O7 O 1.05615(2) 0.25069(2) 0.69141(2) 0.085 Uani 1 1 d . U . . .
O8 O 1.16767(2) 0.33534(2) 0.750000 0.171 Uani 1 4 d S TU P . .
Y1 Y 0.94160(2) 0.05840(2) 0.67259(2) 0.012 Uani 1 2 d S TU P . .
Y2 Y 1.10352(2) 0.20704(2) 0.750000 0.014 Uani 1 4 d S TU 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
C1 O7 1.21711(4) 19_665 ?
C1 O1 1.29222(3) . ?
C1 C2 1.48193(3) . ?
C2 C7 1.34051(3) . ?
C2 C3 1.36326(4) . ?
C3 C4 1.37808(3) . ?
C4 C5 1.38742(4) . ?
C5 C6 1.39544(5) . ?
C5 C8 1.436238(8) . ?
C6 C7 1.39755(2) . ?
C8 N1 1.35272(3) . ?
C8 C8 1.39896(8) 8_556 ?
O1 Y1 2.26427(3) . ?
O2 Y1 2.17949(10) . ?
O3 Y1 2.26607(4) 2_645 ?
O3 Y1 2.266069(11) 3_765 ?
O3 Y1 2.26609(4) . ?
O4 Y1 2.25939(6) . ?
O4 Y1 2.259386(15) 3_765 ?
O4 Y2 2.55789(7) . ?
O5 Y2 2.22184(5) . ?
O5 Y1 2.27906(8) . ?
O5 Y1 2.27906(10) 16_557 ?
O6 Y1 2.58370(10) 16_557 ?
O7 Y2 2.24564(7) . ?
O8 Y2 2.41075(5) . ?
Y1 Y1 3.80093(3) 3_765 ?
Y1 Y1 3.80093(6) 2_645 ?
Y1 Y1 3.8445(2) 16_557 ?
Y1 Y2 3.88678(7) 2_645 ?

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
O7 C1 O1 126.050(2) 19_665 . ?
O7 C1 C2 118.257(1) 19_665 . ?
O1 C1 C2 115.597(1) . . ?
C7 C2 C3 116.8 . . ?
C7 C2 C1 121.071(1) . . ?
C3 C2 C1 122.155(1) . . ?
C2 C3 C4 122.782(2) . . ?
C3 C4 C5 120.923(1) . . ?
C4 C5 C6 116.242(1) . . ?
C4 C5 C8 122.829(1) . . ?
C6 C5 C8 120.8 . . ?
C5 C6 C7 120.186(2) . . ?
C2 C7 C6 122.885(2) . . ?
N1 C8 C8 119.476(1) . 8_556 ?
N1 C8 C5 116.330(2) . . ?
C8 C8 C5 123.846(1) 8_556 . ?
C8 N1 C8 119.967(2) . 20_655 ?
C1 O1 Y1 134.8 . . ?
Y1 O3 Y1 113.997(1) 2_645 3_765 ?
Y1 O3 Y1 114.0 2_645 . ?
Y1 O3 Y1 113.998(1) 3_765 . ?
Y1 O4 Y1 114.522(1) . 3_765 ?
Y1 O4 Y2 107.4 . . ?
Y1 O4 Y2 107.417(2) 3_765 . ?
Y2 O5 Y1 119.433(1) . . ?
Y2 O5 Y1 119.432(2) . 16_557 ?
Y1 O5 Y1 115.010(3) . 16_557 ?
C1 O7 Y2 141.529(1) 19_665 . ?
O2 Y1 O4 82.9 . 2_645 ?
O2 Y1 O4 82.9 . . ?
O4 Y1 O4 125.1 2_645 . ?
O2 Y1 O1 84.2 . . ?
O4 Y1 O1 79.008(1) 2_645 . ?
O4 Y1 O1 150.6 . . ?
O2 Y1 O1 84.200(1) . 19_665 ?
O4 Y1 O1 150.6 2_645 19_665 ?
O4 Y1 O1 79.0 . 19_665 ?
O1 Y1 O1 73.492(1) . 19_665 ?
O2 Y1 O3 94.067(1) . . ?
O4 Y1 O3 64.279(1) 2_645 . ?
O4 Y1 O3 64.277(1) . . ?
O1 Y1 O3 143.1 . . ?
O1 Y1 O3 143.1 19_665 . ?
O2 Y1 O5 148.040(1) . 19_665 ?
O4 Y1 O5 67.354(1) 2_645 19_665 ?
O4 Y1 O5 123.399(1) . 19_665 ?
O1 Y1 O5 79.033(2) . 19_665 ?
O1 Y1 O5 116.1 19_665 19_665 ?
O3 Y1 O5 83.714(1) . 19_665 ?
O2 Y1 O5 148.039(1) . . ?
O4 Y1 O5 123.402(1) 2_645 . ?
O4 Y1 O5 67.353(1) . . ?
O1 Y1 O5 116.1 . . ?
O1 Y1 O5 79.031(2) 19_665 . ?
O3 Y1 O5 83.715(2) . . ?
O5 Y1 O5 63.609(2) 19_665 . ?
O2 Y1 Y1 81.027(1) . 3_765 ?
O4 Y1 Y1 92.662(1) 2_645 3_765 ?
O4 Y1 Y1 32.7 . 3_765 ?
O1 Y1 Y1 163.8 . 3_765 ?
O1 Y1 Y1 111.2 19_665 3_765 ?
O3 Y1 Y1 33.001(1) . 3_765 ?
O5 Y1 Y1 110.714(1) 19_665 3_765 ?
O5 Y1 Y1 80.021(1) . 3_765 ?
O2 Y1 Y1 81.0 . 2_645 ?
O4 Y1 Y1 32.7 2_645 2_645 ?
O4 Y1 Y1 92.7 . 2_645 ?
O1 Y1 Y1 111.2 . 2_645 ?
O1 Y1 Y1 163.846(1) 19_665 2_645 ?
O3 Y1 Y1 33.0 . 2_645 ?
O5 Y1 Y1 80.0 19_665 2_645 ?
O5 Y1 Y1 110.716(1) . 2_645 ?
Y1 Y1 Y1 60.000(1) 3_765 2_645 ?
O2 Y1 Y1 169.624(1) . 16_557 ?
O4 Y1 Y1 92.4 2_645 16_557 ?
O4 Y1 Y1 92.4 . 16_557 ?
O1 Y1 Y1 104.0 . 16_557 ?
O1 Y1 Y1 104.0 19_665 16_557 ?
O3 Y1 Y1 75.558(1) . 16_557 ?
O5 Y1 Y1 32.494(2) 19_665 16_557 ?
O5 Y1 Y1 32.495(1) . 16_557 ?
Y1 Y1 Y1 90.0 3_765 16_557 ?
Y1 Y1 Y1 90.0 2_645 16_557 ?
O2 Y1 Y2 118.354(2) . 2_645 ?
O4 Y1 Y2 38.898(1) 2_645 2_645 ?
O4 Y1 Y2 139.495(1) . 2_645 ?
O1 Y1 Y2 69.536(1) . 2_645 ?
O1 Y1 Y2 133.433(1) 19_665 2_645 ?
O3 Y1 Y2 79.3 . 2_645 ?
O5 Y1 Y2 29.9 19_665 2_645 ?
O5 Y1 Y2 92.658(2) . 2_645 ?
Y1 Y1 Y2 112.200(1) 3_765 2_645 ?
Y1 Y1 Y2 60.7 2_645 2_645 ?
Y1 Y1 Y2 60.359(1) 16_557 2_645 ?
O5 Y2 O5 85.3 . 20_755 ?
O5 Y2 O7 136.184(2) . 11_756 ?
O5 Y2 O7 79.376(1) 20_755 11_756 ?
O5 Y2 O7 79.375(1) . 16_557 ?
O5 Y2 O7 136.184(1) 20_755 16_557 ?
O7 Y2 O7 83.903(3) 11_756 16_557 ?
O5 Y2 O7 136.184(1) . 20_755 ?
O5 Y2 O7 79.376(1) 20_755 20_755 ?
O7 Y2 O7 80.761(3) 11_756 20_755 ?
O7 Y2 O7 137.158(1) 16_557 20_755 ?
O5 Y2 O7 79.4 . . ?
O5 Y2 O7 136.183(2) 20_755 . ?
O7 Y2 O7 137.158(1) 11_756 . ?
O7 Y2 O7 80.761(3) 16_557 . ?
O7 Y2 O7 83.903(3) 20_755 . ?
O5 Y2 O8 137.343(1) . . ?
O5 Y2 O8 137.3 20_755 . ?
O7 Y2 O8 68.579(1) 11_756 . ?
O7 Y2 O8 68.579(1) 16_557 . ?
O7 Y2 O8 68.579(1) 20_755 . ?
O7 Y2 O8 68.580(1) . . ?
O5 Y2 O4 63.081(1) . . ?
O5 Y2 O4 63.081(1) 20_755 . ?
O7 Y2 O4 137.339(2) 11_756 . ?
O7 Y2 O4 137.339(1) 16_557 . ?
O7 Y2 O4 73.397(2) 20_755 . ?
O7 Y2 O4 73.397(3) . . ?
O8 Y2 O4 127.995(1) . . ?
O5 Y2 O4 63.081(1) . 16_557 ?
O5 Y2 O4 63.083(1) 20_755 16_557 ?
O7 Y2 O4 73.398(2) 11_756 16_557 ?
O7 Y2 O4 73.395(3) 16_557 16_557 ?
O7 Y2 O4 137.341(1) 20_755 16_557 ?
O7 Y2 O4 137.338(2) . 16_557 ?
O8 Y2 O4 127.994(1) . 16_557 ?
O4 Y2 O4 104.012(2) . 16_557 ?
O5 Y2 Y1 78.6 . 3_765 ?
O5 Y2 Y1 30.709(2) 20_755 3_765 ?
O7 Y2 Y1 104.831(2) 11_756 3_765 ?
O7 Y2 Y1 155.464(1) 16_557 3_765 ?
O7 Y2 Y1 67.367(2) 20_755 3_765 ?
O7 Y2 Y1 105.598(3) . 3_765 ?
O8 Y2 Y1 135.936(2) . 3_765 ?
O4 Y2 Y1 33.686(1) . 3_765 ?
O4 Y2 Y1 86.987(3) 16_557 3_765 ?
O5 Y2 Y1 30.709(1) . 16_557 ?
O5 Y2 Y1 78.6 20_755 16_557 ?
O7 Y2 Y1 105.599(3) 11_756 16_557 ?
O7 Y2 Y1 67.367(1) 16_557 16_557 ?
O7 Y2 Y1 155.464(1) 20_755 16_557 ?
O7 Y2 Y1 104.831(2) . 16_557 ?
O8 Y2 Y1 135.937(1) . 16_557 ?
O4 Y2 Y1 86.985(3) . 16_557 ?
O4 Y2 Y1 33.685(1) 16_557 16_557 ?
Y1 Y2 Y1 88.127(2) 3_765 16_557 ?
O5 Y2 Y1 78.6 . 18_767 ?
O5 Y2 Y1 30.709(2) 20_755 18_767 ?
O7 Y2 Y1 67.367(2) 11_756 18_767 ?
O7 Y2 Y1 105.599(3) 16_557 18_767 ?
O7 Y2 Y1 104.831(1) 20_755 18_767 ?
O7 Y2 Y1 155.5 . 18_767 ?
O8 Y2 Y1 135.936(1) . 18_767 ?
O4 Y2 Y1 86.985(3) . 18_767 ?
O4 Y2 Y1 33.688(1) 16_557 18_767 ?
Y1 Y2 Y1 59.281(3) 3_765 18_767 ?
Y1 Y2 Y1 58.543(1) 16_557 18_767 ?

_refine_diff_density_max         3.878
_refine_diff_density_min         -1.630
_refine_diff_density_rms         0.175



