# 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 2022

####################################################################### 
# 
# 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_1-173K
_database_code_depnum_ccdc_archive 'CCDC 2159205'
loop_
_audit_author_name
_audit_author_address
'Chao Shi' 'Jiangxi University of Science and Technology'
_audit_update_record             
;
2022-03-16 deposited with the CCDC.	2022-09-05 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         ?
_chemical_formula_sum            'C20 H30 N3 O24 Y'
_chemical_formula_weight         785.38

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.3188(15)
_cell_length_b                   10.4180(8)
_cell_length_c                   27.072(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.832(9)
_cell_angle_gamma                90
_cell_volume                     3472.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    28396
_cell_measurement_theta_min      2.095
_cell_measurement_theta_max      31.016

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             1608.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.772
_shelx_estimated_absorpt_T_min   0.718
_shelx_estimated_absorpt_T_max   0.843
_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      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28396
_diffrn_reflns_av_unetI/netI     0.1015
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.095
_diffrn_reflns_theta_max         31.016
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11081
_reflns_number_gt                5611
_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       ?
_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)+(0.1348P)²+95.3093P] 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         8887
_refine_ls_number_parameters     576
_refine_ls_number_restraints     1124
_refine_ls_R_factor_all          0.2026
_refine_ls_R_factor_gt           0.1594
_refine_ls_wR_factor_ref         0.4207
_refine_ls_wR_factor_gt          0.4019
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.052
_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
C1 C 1.0061(17) 0.6792(18) 0.7900(11) 0.063(6) Uani 0.401(11) 1 d D U P A 1
C2 C 0.997(3) 0.8097(19) 0.8100(10) 0.059(7) Uani 0.401(11) 1 d D U P A 1
C3 C 0.9285(17) 1.0134(18) 0.7899(12) 0.063(6) Uani 0.401(11) 1 d D U P A 1
C4 C 0.8247(18) 1.075(2) 0.7890(15) 0.078(7) Uani 0.401(11) 1 d D U P A 1
C5 C 0.6434(18) 1.022(2) 0.7832(11) 0.065(6) Uani 0.401(11) 1 d D U P A 1
C6 C 0.5718(19) 0.916(2) 0.7857(15) 0.074(6) Uani 0.401(11) 1 d D U P A 1
C7 C 0.5527(19) 0.700(2) 0.7992(12) 0.061(6) Uani 0.401(11) 1 d D U P A 1
C8 C 0.603(2) 0.579(2) 0.8083(12) 0.067(6) Uani 0.401(11) 1 d D U P A 1
C9 C 0.7684(19) 0.474(2) 0.7950(14) 0.061(6) Uani 0.401(11) 1 d D U P A 1
C10 C 0.8818(18) 0.514(3) 0.8029(15) 0.070(7) Uani 0.401(11) 1 d D U P A 1
C11 C 0.7949(16) 0.4612(19) 0.4563(7) 0.083(4) Uani 1 1 d D U . B 1
H11A H 0.767733 0.397898 0.480220 0.100 Uiso 1 1 d R U . B 1
H11B H 0.839893 0.416938 0.431890 0.100 Uiso 1 1 d R U . B 1
C12 C 0.6980(16) 0.519(2) 0.4308(7) 0.084(4) Uani 1 1 d D U . B 1
H12A H 0.659342 0.452534 0.410845 0.101 Uiso 1 1 d R U . B 1
H12B H 0.720919 0.587869 0.408245 0.101 Uiso 1 1 d R U . B 1
C13 C 0.5376(16) 0.6198(18) 0.4421(6) 0.068(4) Uani 1 1 d . U . . .
H13A H 0.485374 0.550267 0.433692 0.082 Uiso 1 1 d R U . . .
H13B H 0.559719 0.660927 0.411055 0.082 Uiso 1 1 d R U . . .
C14 C 0.4860(14) 0.7171(17) 0.4748(5) 0.059(3) Uani 1 1 d . U . . .
H14A H 0.415981 0.744419 0.459169 0.071 Uiso 1 1 d R U . . .
H14B H 0.470290 0.676147 0.506753 0.071 Uiso 1 1 d R U . . .
C15 C 0.5504(18) 0.9197(17) 0.4443(5) 0.072(4) Uani 1 1 d . U . . .
H15A H 0.480736 0.967127 0.443683 0.086 Uiso 1 1 calc R U . . .
H15B H 0.556564 0.874781 0.412244 0.086 Uiso 1 1 calc R U . . .
C16 C 0.6390(17) 1.0077(13) 0.4513(5) 0.069(4) Uani 1 1 d . U . . .
H16A H 0.630210 1.079762 0.427610 0.083 Uiso 1 1 d R U . . .
H16B H 0.640460 1.041523 0.485450 0.083 Uiso 1 1 d R U . . .
C17 C 0.8324(17) 1.0110(14) 0.4558(6) 0.074(4) Uani 1 1 d . U . . .
H17A H 0.826494 1.048456 0.489249 0.089 Uiso 1 1 d R U . . .
H17B H 0.843136 1.081559 0.431957 0.089 Uiso 1 1 d R U . . .
C18 C 0.9260(17) 0.9166(17) 0.4548(6) 0.075(4) Uani 1 1 d . U . . .
H18A H 0.923838 0.868662 0.423206 0.089 Uiso 1 1 d R U . . .
H18B H 0.995914 0.963395 0.457635 0.089 Uiso 1 1 d R U . . .
C19 C 0.9888(17) 0.7195(17) 0.4913(6) 0.073(4) Uani 1 1 d . U . . .
H19A H 1.001473 0.682777 0.524747 0.087 Uiso 1 1 d R U . . .
H19B H 1.059838 0.746085 0.478598 0.087 Uiso 1 1 d R U . . .
C20 C 0.9375(15) 0.6178(17) 0.4574(6) 0.066(4) Uani 1 1 d . U . . .
H20A H 0.905510 0.658609 0.427309 0.079 Uiso 1 1 d R U . . .
H20B H 0.993670 0.555209 0.447969 0.079 Uiso 1 1 d R U . . .
C1A C 0.951(3) 0.780(2) 0.8201(9) 0.070(6) Uani 0.599(11) 1 d D U P A 2
C2A C 0.970(2) 0.893(2) 0.7901(12) 0.077(6) Uani 0.599(11) 1 d D U P A 2
C3A C 0.845(2) 1.067(2) 0.7535(11) 0.081(6) Uani 0.599(11) 1 d D U P A 2
C4A C 0.7332(19) 1.093(2) 0.7630(10) 0.074(5) Uani 0.599(11) 1 d D U P A 2
C5A C 0.589(3) 0.972(2) 0.7895(10) 0.077(6) Uani 0.599(11) 1 d D U P A 2
C6A C 0.5334(18) 0.849(2) 0.7868(10) 0.074(6) Uani 0.599(11) 1 d D U P A 2
C7A C 0.574(2) 0.6386(19) 0.7954(12) 0.076(6) Uani 0.599(11) 1 d D U P A 2
C8A C 0.6502(18) 0.539(2) 0.8108(8) 0.055(5) Uani 0.599(11) 1 d D U P A 2
C9A C 0.8199(19) 0.473(2) 0.7895(9) 0.062(5) Uani 0.599(11) 1 d D U P A 2
C10A C 0.8870(19) 0.5586(19) 0.8204(7) 0.056(5) Uani 0.599(11) 1 d D U P A 2
N1 N 0.4967(10) 0.7364(10) 0.6367(3) 0.0420(19) Uani 1 1 d . U . . .
N2 N 0.9583(10) 0.7457(9) 0.6261(4) 0.042(2) Uani 1 1 d . U . . .
N3 N 0.7648(12) 0.2402(10) 0.6075(5) 0.055(3) Uani 1 1 d . U . . .
O1 O 0.9329(18) 0.8853(17) 0.7735(7) 0.051(5) Uani 0.401(11) 1 d D U P A 1
O2 O 0.7422(14) 1.002(2) 0.7552(8) 0.057(5) Uani 0.401(11) 1 d D U P A 1
O3 O 0.618(2) 0.7938(17) 0.7751(4) 0.099(6) Uani 0.401(11) 1 d D U P A 1
O4 O 0.6935(17) 0.549(2) 0.7775(9) 0.057(6) Uani 0.401(11) 1 d D U P A 1
O5 O 0.9061(18) 0.624(2) 0.7729(8) 0.059(6) Uani 0.401(11) 1 d D U P A 1
O6 O 0.8588(10) 0.5566(12) 0.4827(5) 0.075(3) Uani 1 1 d . U . . .
O7 O 0.9169(10) 0.8316(10) 0.4944(4) 0.062(3) Uani 1 1 d . U . . .
O8 O 0.7368(11) 0.9399(9) 0.4427(3) 0.063(3) Uani 1 1 d . U . . .
O9 O 0.5522(10) 0.8277(10) 0.4838(3) 0.060(3) Uani 1 1 d . U . . .
O10 O 0.6318(10) 0.5682(11) 0.4682(4) 0.069(3) Uani 1 1 d . U . . .
O11 O 0.7764(14) 0.1282(10) 0.5939(5) 0.093(5) Uani 1 1 d . U . . .
O12 O 0.7082(11) 0.2653(9) 0.6431(4) 0.066(3) Uani 1 1 d . U . . .
O13 O 0.8131(11) 0.3278(10) 0.5855(5) 0.074(4) Uani 1 1 d . U . . .
O14 O 0.9098(9) 0.6439(8) 0.6252(5) 0.066(3) Uani 1 1 d . U . . .
O15 O 1.0591(9) 0.7536(10) 0.6277(4) 0.056(2) Uani 1 1 d . U . . .
O16 O 0.8964(9) 0.8448(8) 0.6231(4) 0.058(2) Uani 1 1 d . U . . .
O17 O 0.5406(8) 0.7333(8) 0.5949(3) 0.0431(17) Uani 1 1 d . U . . .
O18 O 0.5528(9) 0.7328(12) 0.6738(3) 0.064(2) Uani 1 1 d D U . . .
O19 O 0.3940(8) 0.7458(8) 0.6384(3) 0.047(2) Uani 1 1 d . U . . .
O20 O 0.7814(9) 0.7532(8) 0.7109(3) 0.047(2) Uani 1 1 d . U . . .
H20C H 0.847951 0.719678 0.716797 0.071 Uiso 1 1 d R U . . .
H20D H 0.739469 0.707474 0.731175 0.071 Uiso 1 1 d R U . . .
O21 O 0.6796(9) 0.9407(8) 0.6455(3) 0.049(2) Uani 1 1 d . U . . .
H21A H 0.667296 0.984545 0.617317 0.073 Uiso 1 1 d R U . . .
H21B H 0.683612 0.955829 0.681950 0.073 Uiso 1 1 d R U . . .
O22 O 0.7286(9) 0.8191(8) 0.5490(3) 0.0444(19) Uani 1 1 d D U . . .
H22A H 0.661983 0.824481 0.536402 0.067 Uiso 1 1 d DR U . . .
H22B H 0.777490 0.779636 0.526613 0.067 Uiso 1 1 d DR U . . .
O23 O 0.7142(9) 0.5575(8) 0.5717(3) 0.049(2) Uani 1 1 d G U . . .
H23A H 0.749551 0.485131 0.572709 0.074 Uiso 1 1 d DG U . . .
H23B H 0.673990 0.552921 0.544780 0.074 Uiso 1 1 d DG U . . .
O24 O 0.7099(10) 0.5260(8) 0.6696(3) 0.058(2) Uani 1 1 d . U . . .
H24A H 0.719762 0.536009 0.702362 0.087 Uiso 1 1 d R U . . .
H24B H 0.763931 0.472863 0.661753 0.087 Uiso 1 1 d R U . . .
O1A O 0.8732(18) 0.9385(18) 0.7668(8) 0.081(5) Uani 0.599(11) 1 d D U P A 2
O2A O 0.6563(16) 0.9878(16) 0.7471(6) 0.062(4) Uani 0.599(11) 1 d D U P A 2
O3A O 0.6196(14) 0.7655(16) 0.8043(5) 0.059(4) Uani 0.599(11) 1 d D U P A 2
O4A O 0.7286(16) 0.5227(19) 0.7724(6) 0.059(4) Uani 0.599(11) 1 d D U P A 2
O5A O 0.925(2) 0.6660(18) 0.7925(7) 0.074(5) Uani 0.599(11) 1 d D U P A 2
Y1 Y 0.72656(11) 0.72542(9) 0.62818(3) 0.0319(3) Uani 1 1 d D 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 O5 1.422(9) . ?
C1 C2 1.469(9) . ?
C2 O1 1.475(14) . ?
C3 O1 1.408(14) . ?
C3 C4 1.429(16) . ?
C4 O2 1.54(3) . ?
C5 C6 1.416(15) . ?
C5 O2 1.468(14) . ?
C6 O3 1.424(14) . ?
C7 C8 1.422(15) . ?
C7 O3 1.434(15) . ?
C8 O4 1.443(14) . ?
C9 O4 1.29(2) . ?
C9 C10 1.467(17) . ?
C10 O5 1.444(15) . ?
C11 C12 1.486(10) . ?
C11 O6 1.44(2) . ?
C11 H11A 0.9907 . ?
C11 H11B 0.9897 . ?
C12 O10 1.42(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O10 1.44(2) . ?
C13 C14 1.50(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O9 1.43(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O9 1.437(16) . ?
C15 C16 1.43(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O8 1.42(2) . ?
C16 H16A 0.9901 . ?
C16 H16B 0.9899 . ?
C17 O8 1.43(2) . ?
C17 C18 1.52(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O7 1.399(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 O7 1.47(2) . ?
C19 C20 1.53(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O6 1.36(2) . ?
C20 H20A 0.9896 . ?
C20 H20B 0.9900 . ?
C1A O5A 1.433(15) . ?
C1A C2A 1.455(17) . ?
C2A O1A 1.416(15) . ?
C3A O1A 1.432(15) . ?
C3A C4A 1.432(17) . ?
C4A O2A 1.50(3) . ?
C5A O2A 1.449(15) . ?
C5A C6A 1.454(18) . ?
C6A O3A 1.441(15) . ?
C7A O3A 1.455(15) . ?
C7A C8A 1.456(17) . ?
C8A O4A 1.451(14) . ?
C9A O4A 1.31(2) . ?
C9A C10A 1.459(17) . ?
C10A O5A 1.438(14) . ?
N1 O18 1.203(15) . ?
N1 O17 1.268(12) . ?
N1 O19 1.271(15) . ?
N1 Y1 2.850(13) . ?
N2 O14 1.217(13) . ?
N2 O15 1.244(16) . ?
N2 O16 1.284(14) . ?
N2 Y1 2.865(13) . ?
N3 O12 1.237(14) . ?
N3 O11 1.234(14) . ?
N3 O13 1.250(14) . ?
O14 Y1 2.416(11) . ?
O16 Y1 2.442(10) . ?
O17 Y1 2.436(10) . ?
O18 Y1 2.506(10) . ?
O20 Y1 2.337(8) . ?
O20 H20C 0.9007 . ?
O20 H20D 0.9010 . ?
O21 Y1 2.366(8) . ?
O21 H21A 0.8971 . ?
O21 H21B 1.0000 . ?
O22 Y1 2.357(8) . ?
O22 H22A 0.8795 . ?
O22 H22B 0.9599 . ?
O23 Y1 2.325(8) . ?
O23 H23A 0.8703 . ?
O23 H23B 0.8704 . ?
O24 Y1 2.372(8) . ?
O24 H24A 0.8981 . ?
O24 H24B 0.8967 . ?

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
O5 C1 C2 114.6(12) . . ?
C1 C2 O1 107.0(10) . . ?
O1 C3 C4 117.5(13) . . ?
C3 C4 O2 111.3(17) . . ?
C6 C5 O2 116.4(12) . . ?
C5 C6 O3 115.7(11) . . ?
C8 C7 O3 115.5(11) . . ?
C7 C8 O4 115.7(12) . . ?
O4 C9 C10 123.2(19) . . ?
O5 C10 C9 111.0(16) . . ?
C12 C11 O6 111.7(16) . . ?
C12 C11 H11A 106.8 . . ?
O6 C11 H11A 108.9 . . ?
C12 C11 H11B 109.8 . . ?
O6 C11 H11B 110.1 . . ?
H11A C11 H11B 109.5 . . ?
C11 C12 O10 106.6(15) . . ?
C11 C12 H12A 109.6 . . ?
O10 C12 H12A 111.5 . . ?
C11 C12 H12B 109.8 . . ?
O10 C12 H12B 111.1 . . ?
H12A C12 H12B 108.2 . . ?
O10 C13 C14 108.2(13) . . ?
O10 C13 H13A 110.3 . . ?
C14 C13 H13A 110.3 . . ?
O10 C13 H13B 109.8 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
O9 C14 C13 113.4(14) . . ?
O9 C14 H14A 109.0 . . ?
C13 C14 H14A 108.8 . . ?
O9 C14 H14B 108.9 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.8 . . ?
O9 C15 C16 109.5(14) . . ?
O9 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
O9 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
O8 C16 C15 107.8(13) . . ?
O8 C16 H16A 110.3 . . ?
C15 C16 H16A 109.4 . . ?
O8 C16 H16B 109.8 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 109.5 . . ?
O8 C17 C18 106.3(12) . . ?
O8 C17 H17A 110.4 . . ?
C18 C17 H17A 110.5 . . ?
O8 C17 H17B 110.5 . . ?
C18 C17 H17B 110.6 . . ?
H17A C17 H17B 108.6 . . ?
O7 C18 C17 108.5(12) . . ?
O7 C18 H18A 110.0 . . ?
C17 C18 H18A 110.1 . . ?
O7 C18 H18B 110.1 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.4 . . ?
O7 C19 C20 110.3(16) . . ?
O7 C19 H19A 109.4 . . ?
C20 C19 H19A 109.3 . . ?
O7 C19 H19B 109.8 . . ?
C20 C19 H19B 109.7 . . ?
H19A C19 H19B 108.1 . . ?
O6 C20 C19 108.0(12) . . ?
O6 C20 H20A 110.1 . . ?
C19 C20 H20A 110.1 . . ?
O6 C20 H20B 109.6 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O5A C1A C2A 114.7(19) . . ?
O1A C2A C1A 112(2) . . ?
O1A C3A C4A 111(2) . . ?
C3A C4A O2A 114(2) . . ?
O2A C5A C6A 109.9(19) . . ?
O3A C6A C5A 100.1(19) . . ?
O3A C7A C8A 111.0(19) . . ?
O4A C8A C7A 108.5(17) . . ?
O4A C9A C10A 115.3(19) . . ?
O5A C10A C9A 111.3(17) . . ?
O18 N1 O17 119.6(12) . . ?
O18 N1 O19 121.2(10) . . ?
O17 N1 O19 119.2(10) . . ?
O18 N1 Y1 61.3(7) . . ?
O17 N1 Y1 58.3(7) . . ?
O19 N1 Y1 176.7(7) . . ?
O14 N2 O15 123.2(11) . . ?
O14 N2 O16 114.1(12) . . ?
O15 N2 O16 122.6(10) . . ?
O14 N2 Y1 56.4(7) . . ?
O15 N2 Y1 176.9(9) . . ?
O16 N2 Y1 58.0(6) . . ?
O12 N3 O11 120.5(11) . . ?
O12 N3 O13 120.3(11) . . ?
O11 N3 O13 119.2(12) . . ?
C3 O1 C2 108.7(12) . . ?
C5 O2 C4 99.7(14) . . ?
C6 O3 C7 106.4(14) . . ?
C9 O4 C8 118.4(18) . . ?
C1 O5 C10 109.2(14) . . ?
C20 O6 C11 117.2(14) . . ?
C18 O7 C19 113.3(12) . . ?
C16 O8 C17 113.4(12) . . ?
C14 O9 C15 114.5(12) . . ?
C13 O10 C12 104.8(12) . . ?
N2 O14 Y1 98.7(8) . . ?
N2 O16 Y1 95.4(7) . . ?
N1 O17 Y1 95.4(8) . . ?
N1 O18 Y1 93.8(7) . . ?
Y1 O20 H20C 110.7 . . ?
Y1 O20 H20D 111.3 . . ?
H20C O20 H20D 103.0 . . ?
Y1 O21 H21A 110.5 . . ?
Y1 O21 H21B 109.9 . . ?
H21A O21 H21B 139.5 . . ?
Y1 O22 H22A 110.0 . . ?
Y1 O22 H22B 114.9 . . ?
H22A O22 H22B 112.4 . . ?
Y1 O23 H23A 127.6 . . ?
Y1 O23 H23B 128.0 . . ?
H23A O23 H23B 104.4 . . ?
Y1 O24 H24A 110.8 . . ?
Y1 O24 H24B 110.7 . . ?
H24A O24 H24B 103.1 . . ?
C2A O1A C3A 128(2) . . ?
C5A O2A C4A 103.1(17) . . ?
C6A O3A C7A 102.4(16) . . ?
C9A O4A C8A 112.1(16) . . ?
C1A O5A C10A 116.3(17) . . ?
O23 Y1 O20 137.2(3) . . ?
O23 Y1 O22 73.5(3) . . ?
O20 Y1 O22 144.1(3) . . ?
O23 Y1 O21 146.3(3) . . ?
O20 Y1 O21 76.0(3) . . ?
O22 Y1 O21 78.3(3) . . ?
O23 Y1 O24 69.3(3) . . ?
O20 Y1 O24 71.5(3) . . ?
O22 Y1 O24 142.7(3) . . ?
O21 Y1 O24 135.3(3) . . ?
O23 Y1 O14 75.8(4) . . ?
O20 Y1 O14 80.4(4) . . ?
O22 Y1 O14 94.5(4) . . ?
O21 Y1 O14 125.1(3) . . ?
O24 Y1 O14 78.7(4) . . ?
O23 Y1 O17 75.0(3) . . ?
O20 Y1 O17 126.1(3) . . ?
O22 Y1 O17 71.8(3) . . ?
O21 Y1 O17 78.9(3) . . ?
O24 Y1 O17 96.3(4) . . ?
O14 Y1 O17 150.3(3) . . ?
O23 Y1 O16 112.6(4) . . ?
O20 Y1 O16 76.6(4) . . ?
O22 Y1 O16 72.8(4) . . ?
O21 Y1 O16 75.2(3) . . ?
O24 Y1 O16 124.1(4) . . ?
O14 Y1 O16 51.2(3) . . ?
O17 Y1 O16 139.4(3) . . ?
O23 Y1 O18 108.0(4) . . ?
O20 Y1 O18 75.4(4) . . ?
O22 Y1 O18 118.0(4) . . ?
O21 Y1 O18 69.8(4) . . ?
O24 Y1 O18 72.9(4) . . ?
O14 Y1 O18 147.2(4) . . ?
O17 Y1 O18 51.2(3) . . ?
O16 Y1 O18 139.4(4) . . ?
O23 Y1 N1 92.2(4) . . ?
O20 Y1 N1 100.1(3) . . ?
O22 Y1 N1 95.5(3) . . ?
O21 Y1 N1 72.3(3) . . ?
O24 Y1 N1 84.0(4) . . ?
O14 Y1 N1 161.6(3) . . ?
O17 Y1 N1 26.3(3) . . ?
O16 Y1 N1 147.1(3) . . ?
O18 Y1 N1 24.9(3) . . ?
O23 Y1 N2 95.0(3) . . ?
O20 Y1 N2 75.6(4) . . ?
O22 Y1 N2 85.0(3) . . ?
O21 Y1 N2 100.6(3) . . ?
O24 Y1 N2 100.1(4) . . ?
O14 Y1 N2 24.8(3) . . ?
O17 Y1 N2 156.4(3) . . ?
O16 Y1 N2 26.5(3) . . ?
O18 Y1 N2 151.0(3) . . ?
N1 Y1 N2 172.6(3) . . ?

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
O5 C1 C2 O1 -49(3) . . . . ?
O1 C3 C4 O2 -18(4) . . . . ?
O2 C5 C6 O3 19(4) . . . . ?
O3 C7 C8 O4 -22(4) . . . . ?
O4 C9 C10 O5 -21(4) . . . . ?
O6 C11 C12 O10 -64(2) . . . . ?
O10 C13 C14 O9 66.1(17) . . . . ?
O9 C15 C16 O8 70.1(16) . . . . ?
O8 C17 C18 O7 -69.9(16) . . . . ?
O7 C19 C20 O6 -76.7(17) . . . . ?
O5A C1A C2A O1A 71(3) . . . . ?
O1A C3A C4A O2A -44(3) . . . . ?
O2A C5A C6A O3A 80(3) . . . . ?
O3A C7A C8A O4A -80(3) . . . . ?
O4A C9A C10A O5A -65(3) . . . . ?
C4 C3 O1 C2 -132(3) . . . . ?
C1 C2 O1 C3 -176(2) . . . . ?
C6 C5 O2 C4 -140(2) . . . . ?
C3 C4 O2 C5 145(2) . . . . ?
C5 C6 O3 C7 156(2) . . . . ?
C8 C7 O3 C6 -159(3) . . . . ?
C10 C9 O4 C8 -118(3) . . . . ?
C7 C8 O4 C9 152(3) . . . . ?
C2 C1 O5 C10 -116(3) . . . . ?
C9 C10 O5 C1 166(2) . . . . ?
C19 C20 O6 C11 176.3(15) . . . . ?
C12 C11 O6 C20 -89(2) . . . . ?
C17 C18 O7 C19 167.7(14) . . . . ?
C20 C19 O7 C18 -82.2(17) . . . . ?
C15 C16 O8 C17 -170.9(11) . . . . ?
C18 C17 O8 C16 168.3(11) . . . . ?
C13 C14 O9 C15 79.2(18) . . . . ?
C16 C15 O9 C14 -165.0(14) . . . . ?
C14 C13 O10 C12 -157.9(15) . . . . ?
C11 C12 O10 C13 -178.4(16) . . . . ?
O15 N2 O14 Y1 176.3(10) . . . . ?
O16 N2 O14 Y1 -6.7(12) . . . . ?
O14 N2 O16 Y1 6.6(12) . . . . ?
O15 N2 O16 Y1 -176.4(10) . . . . ?
O18 N1 O17 Y1 -1.1(12) . . . . ?
O19 N1 O17 Y1 177.6(9) . . . . ?
O17 N1 O18 Y1 1.1(12) . . . . ?
O19 N1 O18 Y1 -177.6(9) . . . . ?
C1A C2A O1A C3A 150(3) . . . . ?
C4A C3A O1A C2A -140(3) . . . . ?
C6A C5A O2A C4A -162(2) . . . . ?
C3A C4A O2A C5A 133(2) . . . . ?
C5A C6A O3A C7A -171.9(19) . . . . ?
C8A C7A O3A C6A 180(2) . . . . ?
C10A C9A O4A C8A -72(3) . . . . ?
C7A C8A O4A C9A 156(2) . . . . ?
C2A C1A O5A C10A -169(2) . . . . ?
C9A C10A O5A C1A 155(2) . . . . ?

_refine_diff_density_max         2.899
_refine_diff_density_min         -1.981
_refine_diff_density_rms         0.207

# start Validation Reply Form
_vrf_PLAT082_1-173K              
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: It is caused by the disorder of the 15-crown-5
;
_vrf_PLAT084_1-173K              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.42 Report
RESPONSE: It is caused by the disorder of the 15-crown-5
;
_vrf_PLAT341_1-173K              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.026 Ang.  
RESPONSE: It is caused by the disorder of the 15-crown-5
;
####################################################################### 
# 
# 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_1-300k
_database_code_depnum_ccdc_archive 'CCDC 2159206'
loop_
_audit_author_name
_audit_author_address
'Chao Shi'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2022-07-15 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_audit_creation_date             2022-07-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H10 N2 O11 Y, 2(C10 O5), N O3'
_chemical_formula_sum            'C20 H10 N3 O24 Y'
_chemical_formula_weight         765.22
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4154(14)
_cell_length_b                   10.4990(9)
_cell_length_c                   27.242(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.184(11)
_cell_angle_gamma                90
_cell_volume                     3550.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24929
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      30.912
_cell_measurement_theta_min      2.079
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.732
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1296
_diffrn_reflns_av_unetI/netI     0.1473
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.795
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24929
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.912
_diffrn_reflns_theta_min         2.079
_diffrn_ambient_temperature      300.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4756
_reflns_number_total             8931
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         4.458
_refine_diff_density_min         -2.976
_refine_diff_density_rms         0.277
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         8931
_refine_ls_number_restraints     1793
_refine_ls_R_factor_all          0.2742
_refine_ls_R_factor_gt           0.2131
_refine_ls_restrained_S_all      1.826
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5349
_refine_ls_wR_factor_ref         0.5516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups
2. Shared sites
{N1, N1A}
3. Restrained distances
 O21-H21A = O21-H21B
 0.85 with sigma of 0.01
 C1-O5 = O9-C19
 1.41 with sigma of 0.01
 C1-C2 = C17-C18
 1.5 with sigma of 0.01
 C2-C3
 2.41 with sigma of 0.02
 O1-O2
 2.58 with sigma of 0.02
 C1-O1
 2.33 with sigma of 0.02
 C11-C12
 1.5 with sigma of 0.01
 C12-C13
 2.41 with sigma of 0.02
 O6-O7
 2.58 with sigma of 0.02
 C11-O6
 2.33 with sigma of 0.02
 C1-C2 \\sim C3-C4 \\sim C5-C6 \\sim C7-C8 \\sim C9-C10
 with sigma of 0.02
 C2-C3 \\sim C4-C5 \\sim C6-C7 \\sim C8-C9 \\sim C1-C10
 with sigma of 0.02
 O1-O2 \\sim O2-O3 \\sim O3-O4 \\sim O4-O5 \\sim O5-O1
 with sigma of 0.02
 C1-C3 \\sim C2-C4 \\sim C3-C5 \\sim C4-C6 \\sim C5-C7 \\sim C6-C8 \\sim C7-C9
\\sim C8-C10
 with sigma of 0.02
 C1-O5 \\sim C2-O1 \\sim C3-O1 \\sim C5-O2 \\sim C6-O3 \\sim C7-O3 \\sim C8-O4
\\sim C10-O5
 with sigma of 0.02
 C1-O1 \\sim C2-O5 \\sim C3-O2 \\sim C6-O2 \\sim C5-O3 \\sim C8-O3 \\sim C7-O4
\\sim C10-O4
 with sigma of 0.02
 C11-C12 \\sim C13-C14 \\sim C15-C16 \\sim C17-C18 \\sim C19-C20
 with sigma of 0.02
 C12-C13 \\sim C14-C15 \\sim C16-C17 \\sim C18-C19 \\sim C11-C20
 with sigma of 0.02
 O6-O7 \\sim O7-O8 \\sim O8-O9 \\sim O9-O10 \\sim O10-O6
 with sigma of 0.02
 C11-C13 \\sim C12-C14 \\sim C13-C15 \\sim C14-C16 \\sim C15-C17 \\sim C16-C18
\\sim C17-C19 \\sim C18-C20
 with sigma of 0.02
 C11-O10 \\sim C12-O6 \\sim C13-O6 \\sim C15-O7 \\sim C16-O8 \\sim C17-O8 \\sim
C18-O9 \\sim C20-O10
 with sigma of 0.02
 C11-O6 \\sim C12-O10 \\sim C13-O7 \\sim C16-O7 \\sim C15-O8 \\sim C18-O8 \\sim
C17-O9 \\sim C20-O9
 with sigma of 0.02
 O2-C4 \\sim O2A-C4A
 with sigma of 0.02
 O4-C8 \\sim O4A-C8A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.04
 C10-C1 \\sim C10A-C1A
 with sigma of 0.04
 O5-C9 \\sim O5A-C9A
 with sigma of 0.04
 O4-C9 \\sim O4A-C9A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.04
 O2-C5 \\sim O2A-C5A
 with sigma of 0.02
 O3-C6 \\sim O3A-C6A
 with sigma of 0.02
 O3-C7 \\sim O3A-C7A
 with sigma of 0.02
 O3-C8 \\sim O3A-C8A
 with sigma of 0.04
 C10-O5 \\sim C10A-O5A
 with sigma of 0.02
 C10-C9 \\sim C10A-C9A
 with sigma of 0.02
 O5-C1 \\sim O5A-C1A
 with sigma of 0.02
 C8-C7 \\sim C8A-C7A
 with sigma of 0.02
 C6-C5 \\sim C6A-C5A
 with sigma of 0.02
 O3-C5 \\sim O3A-C5A
 with sigma of 0.04
 C2-O1 \\sim C2A-O1A
 with sigma of 0.02
 C2-C1 \\sim C2A-C1A
 with sigma of 0.02
 C4-C3 \\sim C4A-C3A
 with sigma of 0.02
 O5-C2 \\sim O5A-C2A
 with sigma of 0.04
 C8-C9 \\sim C8A-C9A
 with sigma of 0.04
 O1-C3 \\sim O1A-C3A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.04
 C4-O1 \\sim C4A-O1A
 with sigma of 0.04
 O1-C1 \\sim O1A-C1A
 with sigma of 0.04
 O4-C10 \\sim O4A-C10A
 with sigma of 0.04
 O4-C7 \\sim O4A-C7A
 with sigma of 0.04
 O2-C6 \\sim O2A-C6A
 with sigma of 0.04
 O2-C3 \\sim O2A-C3A
 with sigma of 0.04
 N1-O13 \\sim N1A-O13A
 with sigma of 0.02
 N1-O12 \\sim N1A-O12A
 with sigma of 0.02
 O11-N1 \\sim O11A-N1A
 with sigma of 0.02
 C11-O10 \\sim C11A-O10A
 with sigma of 0.02
 C19-O10 \\sim C19A-O10A
 with sigma of 0.04
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C14-O6 \\sim C14A-O6A
 with sigma of 0.04
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C13-O6 \\sim C13A-O6A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.04
 C12-O6 \\sim C12A-O6A
 with sigma of 0.02
 C14-O7 \\sim C14A-O7A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C15-O7 \\sim C15A-O7A
 with sigma of 0.02
 C15-O8 \\sim C15A-O8A
 with sigma of 0.04
 C16-O8 \\sim C16A-O8A
 with sigma of 0.02
 C12-O10 \\sim C12A-O10A
 with sigma of 0.04
 C16-O7 \\sim C16A-O7A
 with sigma of 0.04
 C14-C15 \\sim C14A-C15A
 with sigma of 0.04
 C17-O9 \\sim C17A-O9
 with sigma of 0.04
 C18-O8 \\sim C18A-O8A
 with sigma of 0.04
 C16-C17 \\sim C16A-C17A
 with sigma of 0.04
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C17-O8 \\sim C17A-O8A
 with sigma of 0.02
 C13-O7 \\sim C13A-O7A
 with sigma of 0.04
 C18-O9 \\sim C18A-O9
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C19-O9 \\sim C19A-O9
 with sigma of 0.02
 C20-O10 \\sim C20A-O10A
 with sigma of 0.02
 C20-O9 \\sim C20A-O9
 with sigma of 0.04
 C11-C20 \\sim C11A-C20A
 with sigma of 0.04
 C11-O6 \\sim C11A-O6A
 with sigma of 0.04
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O11A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O13A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(N1) = Uanis(N1A)
6. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=
 Sof(C10)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(O5)=FVAR(1)
 Sof(N1A)=Sof(O11A)=Sof(O12A)=Sof(O13A)=1-FVAR(2)
 Sof(N1)=Sof(O11)=Sof(O12)=Sof(O13)=FVAR(2)
 Sof(C11A)=Sof(C12A)=Sof(O10A)=Sof(O6A)=Sof(C20A)=Sof(C13A)=Sof(C19A)=
 Sof(C14A)=Sof(O7A)=Sof(C18A)=Sof(C15A)=Sof(C17A)=Sof(C16A)=Sof(O8A)=1-FVAR(3)
 Sof(C11)=Sof(C12)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(C16)=Sof(C17)=Sof(C18)=
 Sof(C19)=Sof(C20)=Sof(O6)=Sof(O7)=Sof(O8)=Sof(O10)=FVAR(3)
7.a Riding coordinates:
 O20(H20A,H20B), O21(H21A,H21B), O22(H22A,H22B), O23(H23A,H23B), O24(H24A,H24B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.26864(11) 0.22636(12) 0.37142(4) 0.0409(5) Uani 1 1 d . U . . .
C11 C 0.498(8) 0.243(10) 0.506(7) 0.082(9) Uani 0.046(19) 1 d D U P A 1
C12 C 0.476(7) 0.130(11) 0.538(7) 0.093(10) Uani 0.046(19) 1 d D U P A 1
C13 C 0.326(9) 0.03(2) 0.577(8) 0.099(9) Uani 0.046(19) 1 d D U P A 1
C14 C 0.213(9) -0.005(12) 0.567(9) 0.105(10) Uani 0.046(19) 1 d D U P A 1
C15 C 0.042(7) 0.102(8) 0.550(9) 0.089(9) Uani 0.046(19) 1 d D U P A 1
C16 C 0.006(5) 0.230(9) 0.536(9) 0.084(9) Uani 0.046(19) 1 d D U P A 1
C17 C 0.072(2) 0.449(7) 0.545(8) 0.083(9) Uani 0.046(19) 1 d D U P A 1
C18 C 0.168(3) 0.510(5) 0.569(5) 0.081(10) Uani 0.046(19) 1 d D U P A 1
C19 C 0.362(3) 0.509(6) 0.558(5) 0.082(10) Uani 0.046(19) 1 d D U P A 1
C20 C 0.439(8) 0.460(9) 0.522(7) 0.080(9) Uani 0.046(19) 1 d D U P A 1
N2 N 0.0362(13) 0.2400(14) 0.3727(6) 0.071(3) Uani 1 1 d . U . . .
N3 N 0.4970(12) 0.2370(13) 0.3656(5) 0.061(3) Uani 1 1 d . U . . .
O6 O 0.360(7) 0.109(11) 0.536(6) 0.098(10) Uani 0.046(19) 1 d D U P A 1
O7 O 0.156(7) 0.088(8) 0.541(7) 0.095(10) Uani 0.046(19) 1 d D U P A 1
O8 O 0.097(4) 0.317(7) 0.536(6) 0.073(10) Uani 0.046(19) 1 d D U P A 1
O9 O 0.2643(9) 0.4408(10) 0.5568(4) 0.070(3) Uani 1 1 d D U . . .
O10 O 0.408(7) 0.331(9) 0.509(5) 0.075(10) Uani 0.046(19) 1 d D U P A 1
O14 O 0.4535(10) 0.2300(12) 0.4050(4) 0.069(3) Uani 1 1 d . U . . .
O15 O 0.4468(11) 0.2315(14) 0.3267(4) 0.080(3) Uani 1 1 d . U . . .
O16 O 0.5961(11) 0.2406(13) 0.3637(5) 0.076(3) Uani 1 1 d . U . . .
O17 O 0.1008(9) 0.3426(12) 0.3753(5) 0.076(3) Uani 1 1 d . U . . .
O18 O -0.0593(12) 0.2520(15) 0.3726(6) 0.092(4) Uani 1 1 d . U . . .
O19 O 0.0913(11) 0.1442(13) 0.3747(6) 0.098(3) Uani 1 1 d . U . . .
O20 O 0.2641(9) 0.3192(10) 0.4498(3) 0.056(2) Uani 1 1 d . U . . .
H20A H 0.218554 0.276549 0.471306 0.067 Uiso 1 1 d R U . . .
H20B H 0.329804 0.313659 0.467436 0.067 Uiso 1 1 d R U . . .
O21 O 0.3204(9) 0.4394(10) 0.3556(4) 0.065(2) Uani 1 1 d D U . . .
H21A H 0.255540 0.492104 0.358262 0.078 Uiso 1 1 d DR U . . .
H21B H 0.346730 0.447044 0.327472 0.078 Uiso 1 1 d DR U . . .
O22 O 0.2269(12) 0.2533(11) 0.2886(4) 0.074(3) Uani 1 1 d . U . . .
H22A H 0.187795 0.320057 0.284532 0.089 Uiso 1 1 d R U . . .
H22B H 0.186405 0.192117 0.278502 0.089 Uiso 1 1 d R U . . .
O23 O 0.2821(12) 0.0247(11) 0.3297(4) 0.081(3) Uani 1 1 d . U . . .
H23A H 0.327041 0.047145 0.307125 0.098 Uiso 1 1 d R U . . .
H23B H 0.227591 -0.003235 0.305565 0.098 Uiso 1 1 d R U . . .
O24 O 0.2826(10) 0.0585(11) 0.4276(4) 0.074(3) Uani 1 1 d . U . . .
H24A H 0.269347 -0.024644 0.417380 0.089 Uiso 1 1 d R U . . .
H24B H 0.301297 0.074976 0.460230 0.089 Uiso 1 1 d R U . . .
C1 C 0.0004(18) 0.232(2) 0.2000(15) 0.142(9) Uani 0.598(14) 1 d D U P B 1
C2 C 0.036(3) 0.362(2) 0.1859(12) 0.142(9) Uani 0.598(14) 1 d D U P B 1
C3 C 0.1190(19) 0.5435(19) 0.2207(15) 0.151(9) Uani 0.598(14) 1 d D U P B 1
C4 C 0.231(2) 0.581(3) 0.2349(19) 0.147(9) Uani 0.598(14) 1 d D U P B 1
C5 C 0.3998(18) 0.4952(19) 0.2144(12) 0.118(7) Uani 0.598(14) 1 d D U P B 1
C6 C 0.4512(18) 0.373(2) 0.2069(14) 0.105(8) Uani 0.598(14) 1 d D U P B 1
C7 C 0.4429(16) 0.157(2) 0.2002(12) 0.100(7) Uani 0.598(14) 1 d D U P B 1
C8 C 0.3802(17) 0.0406(19) 0.1958(11) 0.110(7) Uani 0.598(14) 1 d D U P B 1
C9 C 0.1995(17) -0.024(2) 0.2032(14) 0.109(7) Uani 0.598(14) 1 d D U P B 1
C10 C 0.0954(19) 0.040(3) 0.1913(15) 0.117(8) Uani 0.598(14) 1 d D U P B 1
O1 O 0.103(2) 0.4114(18) 0.2254(10) 0.129(7) Uani 0.598(14) 1 d D U P B 1
O2 O 0.3045(17) 0.488(2) 0.2446(8) 0.124(7) Uani 0.598(14) 1 d D U P B 1
O3 O 0.3762(17) 0.2697(16) 0.2018(9) 0.089(6) Uani 0.598(14) 1 d D U P B 1
O4 O 0.2817(13) 0.0426(17) 0.2238(6) 0.079(5) Uani 0.598(14) 1 d D U P B 1
O5 O 0.0857(17) 0.1546(18) 0.2178(9) 0.109(7) Uani 0.598(14) 1 d D U P B 1
C1A C 0.026(4) 0.340(4) 0.206(2) 0.136(10) Uani 0.402(14) 1 d D U P B 2
C2A C 0.079(5) 0.466(4) 0.204(2) 0.142(10) Uani 0.402(14) 1 d D U P B 2
C3A C 0.217(4) 0.588(4) 0.245(3) 0.143(9) Uani 0.402(14) 1 d D U P B 2
C4A C 0.327(4) 0.558(5) 0.228(2) 0.142(9) Uani 0.402(14) 1 d D U P B 2
C5A C 0.447(3) 0.381(4) 0.2226(19) 0.101(8) Uani 0.402(14) 1 d D U P B 2
C6A C 0.404(5) 0.276(3) 0.1921(15) 0.100(9) Uani 0.402(14) 1 d D U P B 2
C7A C 0.357(4) 0.064(4) 0.1852(12) 0.089(8) Uani 0.402(14) 1 d D U P B 2
C8A C 0.310(3) -0.036(4) 0.2166(16) 0.100(8) Uani 0.402(14) 1 d D U P B 2
C9A C 0.140(4) 0.025(4) 0.1880(17) 0.103(9) Uani 0.402(14) 1 d D U P B 2
C10A C 0.050(3) 0.116(4) 0.194(2) 0.123(9) Uani 0.402(14) 1 d D U P B 2
O1A O 0.154(3) 0.473(4) 0.2444(16) 0.130(8) Uani 0.402(14) 1 d D U P B 2
O2A O 0.370(3) 0.452(3) 0.2497(11) 0.098(7) Uani 0.402(14) 1 d D U P B 2
O3A O 0.407(4) 0.156(3) 0.2174(12) 0.108(8) Uani 0.402(14) 1 d D U P B 2
O4A O 0.202(3) -0.002(3) 0.2283(10) 0.094(7) Uani 0.402(14) 1 d D U P B 2
O5A O 0.093(4) 0.241(4) 0.1875(18) 0.127(9) Uani 0.402(14) 1 d D U P B 2
N1 N 0.2414(14) 0.7387(13) 0.3900(6) 0.068(3) Uani 0.80(4) 1 d D U P C 1
O11 O 0.241(2) 0.6337(17) 0.4106(8) 0.096(7) Uani 0.80(4) 1 d D U P C 1
O12 O 0.279(3) 0.762(3) 0.3523(10) 0.103(9) Uani 0.80(4) 1 d D U P C 1
O13 O 0.187(2) 0.8316(18) 0.4102(12) 0.106(7) Uani 0.80(4) 1 d D U P C 1
N1A N 0.2414(14) 0.7387(13) 0.3900(6) 0.068(3) Uani 0.20(4) 1 d D U P C 2
O11A O 0.230(7) 0.818(6) 0.424(2) 0.067(10) Uani 0.20(4) 1 d D U P C 2
O12A O 0.318(4) 0.763(8) 0.368(3) 0.057(13) Uani 0.20(4) 1 d D U P C 2
O13A O 0.191(5) 0.629(4) 0.390(3) 0.066(10) Uani 0.20(4) 1 d D U P C 2
C11A C 0.5123(14) 0.2149(16) 0.5244(8) 0.085(5) Uani 0.954(19) 1 d D U P A 2
C12A C 0.4572(15) 0.1225(19) 0.5560(7) 0.096(5) Uani 0.954(19) 1 d D U P A 2
O10A O 0.4450(10) 0.3267(11) 0.5154(4) 0.066(3) Uani 0.954(19) 1 d D U P A 2
O6A O 0.3676(10) 0.0637(15) 0.5280(5) 0.091(4) Uani 0.954(19) 1 d D U P A 2
C20A C 0.4526(15) 0.4221(18) 0.5539(6) 0.088(5) Uani 0.954(19) 1 d D U P A 2
C13A C 0.2994(16) 0.003(2) 0.5635(8) 0.114(6) Uani 0.954(19) 1 d D U P A 2
C19A C 0.3612(13) 0.5076(15) 0.5468(7) 0.081(4) Uani 0.954(19) 1 d D U P A 2
C14A C 0.1982(17) -0.036(2) 0.5426(9) 0.119(6) Uani 0.954(19) 1 d D U P A 2
O7A O 0.1406(11) 0.0606(15) 0.5190(5) 0.091(4) Uani 0.954(19) 1 d D U P A 2
C18A C 0.1648(12) 0.5083(15) 0.5425(7) 0.077(4) Uani 0.954(19) 1 d D U P A 2
C15A C 0.0576(13) 0.1295(17) 0.5451(7) 0.084(4) Uani 0.954(19) 1 d D U P A 2
C17A C 0.0724(14) 0.4219(17) 0.5476(7) 0.084(4) Uani 0.954(19) 1 d D U P A 2
C16A C 0.0096(14) 0.2221(16) 0.5107(8) 0.086(5) Uani 0.954(19) 1 d D U P A 2
O8A O 0.0838(8) 0.3292(11) 0.5075(4) 0.065(3) Uani 0.954(19) 1 d D U P A 2


_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 N2 2.890(16) . ?
Y1 N3 2.845(16) . ?
Y1 O14 2.453(12) . ?
Y1 O15 2.547(13) . ?
Y1 O17 2.419(12) . ?
Y1 O19 2.367(13) . ?
Y1 O20 2.350(9) . ?
Y1 O21 2.369(10) . ?
Y1 O22 2.321(10) . ?
Y1 O23 2.411(11) . ?
Y1 O24 2.338(10) . ?
C11 C12 1.486(9) . ?
C11 O10 1.452(17) . ?
C12 O6 1.459(17) . ?
C13 C14 1.468(17) . ?
C13 O6 1.460(17) . ?
C14 O7 1.40(3) . ?
C15 C16 1.467(16) . ?
C15 O7 1.455(17) . ?
C16 O8 1.449(17) . ?
C17 C18 1.487(9) . ?
C17 O8 1.447(16) . ?
C18 O9 1.450(16) . ?
C19 C20 1.464(17) . ?
C19 O9 1.411(10) . ?
C20 O10 1.453(17) . ?
N2 O17 1.34(2) . ?
N2 O18 1.19(2) . ?
N2 O19 1.22(2) . ?
N3 O14 1.214(17) . ?
N3 O15 1.218(19) . ?
N3 O16 1.23(2) . ?
O9 C19A 1.424(16) . ?
O9 C18A 1.470(14) . ?
O20 H20A 0.9362 . ?
O20 H20B 0.9391 . ?
O21 H21A 0.9813 . ?
O21 H21B 0.8433 . ?
O22 H22A 0.8580 . ?
O22 H22B 0.8580 . ?
O23 H23A 0.8708 . ?
O23 H23B 0.9776 . ?
O24 H24A 0.9301 . ?
O24 H24B 0.9301 . ?
C1 C2 1.487(10) . ?
C1 O5 1.414(9) . ?
C2 O1 1.445(16) . ?
C3 C4 1.494(17) . ?
C3 O1 1.406(15) . ?
C4 O2 1.35(3) . ?
C5 C6 1.447(17) . ?
C5 O2 1.458(16) . ?
C6 O3 1.437(15) . ?
C7 C8 1.454(17) . ?
C7 O3 1.443(15) . ?
C8 O4 1.454(15) . ?
C9 C10 1.484(19) . ?
C9 O4 1.35(2) . ?
C10 O5 1.413(16) . ?
C1A C2A 1.48(2) . ?
C1A O5A 1.433(17) . ?
C2A O1A 1.426(17) . ?
C3A C4A 1.48(2) . ?
C3A O1A 1.435(17) . ?
C4A O2A 1.36(3) . ?
C5A C6A 1.47(2) . ?
C5A O2A 1.433(17) . ?
C6A O3A 1.431(17) . ?
C7A C8A 1.486(19) . ?
C7A O3A 1.441(17) . ?
C8A O4A 1.428(17) . ?
C9A C10A 1.48(2) . ?
C9A O4A 1.36(3) . ?
C10A O5A 1.425(17) . ?
N1 O11 1.24(2) . ?
N1 O12 1.17(3) . ?
N1 O13 1.32(2) . ?
N1A O11A 1.25(3) . ?
N1A O12A 1.17(3) . ?
N1A O13A 1.32(3) . ?
C11A C12A 1.474(15) . ?
C11A O10A 1.458(14) . ?
C12A O6A 1.470(14) . ?
O10A C20A 1.452(14) . ?
O6A C13A 1.446(14) . ?
C20A C19A 1.457(15) . ?
C13A C14A 1.428(16) . ?
C14A O7A 1.39(2) . ?
O7A C15A 1.456(14) . ?
C18A C17A 1.471(15) . ?
C15A C16A 1.467(15) . ?
C17A O8A 1.473(14) . ?
C16A O8A 1.458(14) . ?

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
N3 Y1 N2 174.3(4) . . ?
O14 Y1 N2 157.1(4) . . ?
O14 Y1 N3 25.1(4) . . ?
O14 Y1 O15 50.4(4) . . ?
O15 Y1 N2 151.8(5) . . ?
O15 Y1 N3 25.3(4) . . ?
O17 Y1 N2 27.5(4) . . ?
O17 Y1 N3 147.5(4) . . ?
O17 Y1 O14 140.9(4) . . ?
O17 Y1 O15 140.1(4) . . ?
O19 Y1 N2 24.3(4) . . ?
O19 Y1 N3 160.9(4) . . ?
O19 Y1 O14 148.8(5) . . ?
O19 Y1 O15 147.4(5) . . ?
O19 Y1 O17 51.7(4) . . ?
O19 Y1 O21 127.4(4) . . ?
O19 Y1 O23 76.8(5) . . ?
O20 Y1 N2 85.8(4) . . ?
O20 Y1 N3 94.4(4) . . ?
O20 Y1 O14 72.2(4) . . ?
O20 Y1 O15 117.6(4) . . ?
O20 Y1 O17 73.4(4) . . ?
O20 Y1 O19 94.4(5) . . ?
O20 Y1 O21 77.6(4) . . ?
O20 Y1 O23 142.8(4) . . ?
O21 Y1 N2 103.3(4) . . ?
O21 Y1 N3 71.2(4) . . ?
O21 Y1 O14 78.3(4) . . ?
O21 Y1 O15 69.6(4) . . ?
O21 Y1 O17 76.6(4) . . ?
O21 Y1 O23 136.2(4) . . ?
O22 Y1 N2 78.6(5) . . ?
O22 Y1 N3 98.3(5) . . ?
O22 Y1 O14 123.3(5) . . ?
O22 Y1 O15 73.2(5) . . ?
O22 Y1 O17 78.8(4) . . ?
O22 Y1 O19 83.8(5) . . ?
O22 Y1 O20 145.5(4) . . ?
O22 Y1 O21 76.4(4) . . ?
O22 Y1 O23 70.4(4) . . ?
O22 Y1 O24 137.7(4) . . ?
O23 Y1 N2 97.4(5) . . ?
O23 Y1 N3 85.9(4) . . ?
O23 Y1 O14 96.7(4) . . ?
O23 Y1 O15 74.0(5) . . ?
O23 Y1 O17 122.1(4) . . ?
O24 Y1 N2 95.2(5) . . ?
O24 Y1 N3 90.3(4) . . ?
O24 Y1 O14 73.3(4) . . ?
O24 Y1 O15 106.0(4) . . ?
O24 Y1 O17 113.8(5) . . ?
O24 Y1 O19 75.9(5) . . ?
O24 Y1 O20 73.8(4) . . ?
O24 Y1 O21 144.5(4) . . ?
O24 Y1 O23 69.0(4) . . ?
O10 C11 C12 109.2(15) . . ?
O6 C12 C11 107.3(13) . . ?
O6 C13 C14 107(2) . . ?
O7 C14 C13 112.7(17) . . ?
O7 C15 C16 110.0(16) . . ?
O8 C16 C15 110.0(13) . . ?
O8 C17 C18 109.1(13) . . ?
O9 C18 C17 109.5(12) . . ?
O9 C19 C20 112.3(16) . . ?
O10 C20 C19 109(2) . . ?
O17 N2 Y1 56.3(8) . . ?
O18 N2 Y1 176.7(14) . . ?
O18 N2 O17 120.5(16) . . ?
O18 N2 O19 130.2(17) . . ?
O19 N2 Y1 53.0(9) . . ?
O19 N2 O17 109.0(15) . . ?
O14 N3 Y1 59.1(9) . . ?
O14 N3 O15 122.5(16) . . ?
O14 N3 O16 120.0(14) . . ?
O15 N3 Y1 63.5(9) . . ?
O15 N3 O16 117.4(13) . . ?
O16 N3 Y1 179.0(12) . . ?
C12 O6 C13 111.7(18) . . ?
C14 O7 C15 118(2) . . ?
C17 O8 C16 115(2) . . ?
C19 O9 C18 117.2(19) . . ?
C19A O9 C18A 114.9(13) . . ?
C11 O10 C20 114(2) . . ?
N3 O14 Y1 95.8(10) . . ?
N3 O15 Y1 91.1(9) . . ?
N2 O17 Y1 96.2(10) . . ?
N2 O19 Y1 102.7(11) . . ?
Y1 O20 H20A 113.3 . . ?
Y1 O20 H20B 113.7 . . ?
H20A O20 H20B 100.4 . . ?
Y1 O21 H21A 107.0 . . ?
Y1 O21 H21B 111.5 . . ?
H21A O21 H21B 110.3 . . ?
Y1 O22 H22A 109.9 . . ?
Y1 O22 H22B 109.8 . . ?
H22A O22 H22B 104.1 . . ?
Y1 O23 H23A 98.4 . . ?
Y1 O23 H23B 121.8 . . ?
H23A O23 H23B 93.0 . . ?
Y1 O24 H24A 120.1 . . ?
Y1 O24 H24B 119.9 . . ?
H24A O24 H24B 120.0 . . ?
O5 C1 C2 113.0(12) . . ?
O1 C2 C1 107.9(11) . . ?
O1 C3 C4 111.3(18) . . ?
O2 C4 C3 119(2) . . ?
C6 C5 O2 113.6(13) . . ?
O3 C6 C5 113.4(12) . . ?
O3 C7 C8 112.6(11) . . ?
O4 C8 C7 113.5(12) . . ?
O4 C9 C10 120.5(19) . . ?
O5 C10 C9 110.8(18) . . ?
C3 O1 C2 111.3(15) . . ?
C4 O2 C5 114(2) . . ?
C6 O3 C7 104.6(13) . . ?
C9 O4 C8 114.3(17) . . ?
C10 O5 C1 112.9(15) . . ?
O5A C1A C2A 112(3) . . ?
O1A C2A C1A 108(3) . . ?
O1A C3A C4A 109(3) . . ?
O2A C4A C3A 113(3) . . ?
O2A C5A C6A 116(3) . . ?
O3A C6A C5A 112(3) . . ?
O3A C7A C8A 107(2) . . ?
O4A C8A C7A 109(3) . . ?
O4A C9A C10A 117(3) . . ?
O5A C10A C9A 107(3) . . ?
C2A O1A C3A 113(3) . . ?
C4A O2A C5A 117(3) . . ?
C6A O3A C7A 107(2) . . ?
C9A O4A C8A 113(3) . . ?
C10A O5A C1A 114(3) . . ?
O11 N1 O13 117(2) . . ?
O12 N1 O11 127(2) . . ?
O12 N1 O13 116(2) . . ?
O11A N1A O13A 122(5) . . ?
O12A N1A O11A 110(7) . . ?
O12A N1A O13A 125(5) . . ?
O10A C11A C12A 110.9(15) . . ?
O6A C12A C11A 109.2(14) . . ?
C20A O10A C11A 113.9(13) . . ?
C13A O6A C12A 106.6(14) . . ?
O10A C20A C19A 106.9(13) . . ?
C14A C13A O6A 112.4(16) . . ?
O9 C19A C20A 109.2(15) . . ?
O7A C14A C13A 115(2) . . ?
C14A O7A C15A 119.9(15) . . ?
O9 C18A C17A 109.3(13) . . ?
O7A C15A C16A 107.5(14) . . ?
C18A C17A O8A 104.5(13) . . ?
O8A C16A C15A 107.6(14) . . ?
C16A O8A C17A 113.2(13) . . ?

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
C11 C12 O6 C13 -161(9) . . . . ?
C12 C11 O10 C20 127(9) . . . . ?
C13 C14 O7 C15 -147(6) . . . . ?
C14 C13 O6 C12 -169(6) . . . . ?
C15 C16 O8 C17 -152(5) . . . . ?
C16 C15 O7 C14 158(7) . . . . ?
C17 C18 O9 C19 154(7) . . . . ?
C18 C17 O8 C16 150(6) . . . . ?
C19 C20 O10 C11 -137(9) . . . . ?
C20 C19 O9 C18 -149(6) . . . . ?
O6 C13 C14 O7 -32(7) . . . . ?
O7 C15 C16 O8 -22(8) . . . . ?
O8 C17 C18 O9 24(5) . . . . ?
O9 C19 C20 O10 -21(8) . . . . ?
O9 C18A C17A O8A -71.1(19) . . . . ?
O10 C11 C12 O6 32(6) . . . . ?
O14 N3 O15 Y1 4.7(15) . . . . ?
O15 N3 O14 Y1 -4.9(16) . . . . ?
O16 N3 O14 Y1 -179.5(13) . . . . ?
O16 N3 O15 Y1 179.4(13) . . . . ?
O17 N2 O19 Y1 -6.9(17) . . . . ?
O18 N2 O17 Y1 -178.8(17) . . . . ?
O18 N2 O19 Y1 179(2) . . . . ?
O19 N2 O17 Y1 6.6(16) . . . . ?
C1 C2 O1 C3 -165(2) . . . . ?
C2 C1 O5 C10 -124(3) . . . . ?
C3 C4 O2 C5 123(4) . . . . ?
C4 C3 O1 C2 -141(3) . . . . ?
C5 C6 O3 C7 -174(3) . . . . ?
C6 C5 O2 C4 -152(3) . . . . ?
C7 C8 O4 C9 147(2) . . . . ?
C8 C7 O3 C6 179(3) . . . . ?
C9 C10 O5 C1 167(3) . . . . ?
C10 C9 O4 C8 -123(3) . . . . ?
O1 C3 C4 O2 7(5) . . . . ?
O2 C5 C6 O3 37(4) . . . . ?
O3 C7 C8 O4 -38(4) . . . . ?
O4 C9 C10 O5 -19(4) . . . . ?
O5 C1 C2 O1 -48(3) . . . . ?
C1A C2A O1A C3A 176(4) . . . . ?
C2A C1A O5A C10A 172(4) . . . . ?
C3A C4A O2A C5A 152(4) . . . . ?
C4A C3A O1A C2A -105(7) . . . . ?
C5A C6A O3A C7A 176(4) . . . . ?
C6A C5A O2A C4A -92(5) . . . . ?
C7A C8A O4A C9A 53(5) . . . . ?
C8A C7A O3A C6A -152(4) . . . . ?
C9A C10A O5A C1A -163(4) . . . . ?
C10A C9A O4A C8A -152(4) . . . . ?
O1A C3A C4A O2A -46(7) . . . . ?
O2A C5A C6A O3A -94(5) . . . . ?
O3A C7A C8A O4A 90(5) . . . . ?
O4A C9A C10A O5A 87(6) . . . . ?
O5A C1A C2A O1A -78(7) . . . . ?
C11A C12A O6A C13A -164.2(17) . . . . ?
C11A O10A C20A C19A -164.4(15) . . . . ?
C12A C11A O10A C20A 84(2) . . . . ?
C12A O6A C13A C14A 168(2) . . . . ?
O10A C11A C12A O6A 71(2) . . . . ?
O10A C20A C19A O9 68(2) . . . . ?
O6A C13A C14A O7A -55(3) . . . . ?
C13A C14A O7A C15A -96(2) . . . . ?
C19A O9 C18A C17A 171.3(13) . . . . ?
C14A O7A C15A C16A -178.6(17) . . . . ?
O7A C15A C16A O8A -78(2) . . . . ?
C18A O9 C19A C20A -169.4(13) . . . . ?
C18A C17A O8A C16A 170.6(14) . . . . ?
C15A C16A O8A C17A -83(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT082_1-300k              
;
PROBLEM: High R1 Value ..................................       0.21 Report
RESPONSE: It is caused by the serious disorder of the 15-crown-5 molecules.
;
_vrf_PLAT084_1-300k              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.55 Report
RESPONSE: It is caused by the serious disorder of the 15-crown-5 molecules.
;
_vrf_PLAT097_1-300k              
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       4.46 eA-3  
RESPONSE: The large residual density Q peak is adjacent the rare earth Yttrium atom, it should be the heavy atom effect.
;
# end Validation Reply Form



# end of cif
