# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_Yfum_NO3
_database_code_depnum_ccdc_archive 'CCDC 2112102'
loop_
_audit_author_name
_audit_author_address
'Jiwon Park'
;Pohang University of Science and Technology
South Korea
;
_audit_update_record             
;
2021-09-27 deposited with the CCDC.	2021-12-20 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            'C10 H16 N3 O9 Y'
_chemical_formula_weight         411.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0022 '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 0.0089 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -1.9820 0.6376 '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                   12.470(3)
_cell_length_b                   10.334(2)
_cell_length_c                   13.219(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.93(3)
_cell_angle_gamma                90
_cell_volume                     1580.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12980
_cell_measurement_theta_min      0.458
_cell_measurement_theta_max      33.749

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.054
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.021
_exptl_absorpt_coefficient_mu    0.926
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.800
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6616
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.982
_diffrn_reflns_theta_max         33.536
_diffrn_reflns_theta_full        28.685
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3678
_reflns_number_gt                3277
_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       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1219P)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     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3678
_refine_ls_number_parameters     213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1583
_refine_ls_wR_factor_gt          0.1544
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
Y1 Y 0.34000(2) 0.93785(3) 0.42154(2) 0.01622(17) Uani 1 1 d . . . . .
O1A O 0.52709(17) 0.8802(2) 0.45303(17) 0.0200(5) Uani 1 1 d . . . . .
O2A O 0.71566(18) 0.8788(2) 0.50018(17) 0.0210(5) Uani 1 1 d . . . . .
O3A O 0.40675(18) 0.6193(2) 0.10378(17) 0.0209(5) Uani 1 1 d . . . . .
O4A O 0.5975(2) 0.5783(2) 0.1829(2) 0.0246(5) Uani 1 1 d . . . . .
C1A C 0.6169(2) 0.8368(3) 0.4411(2) 0.0175(6) Uani 1 1 d . . . . .
C2A C 0.6078(3) 0.7413(3) 0.3543(2) 0.0215(6) Uani 1 1 d . . . . .
H2A H 0.675335 0.695266 0.358556 0.026 Uiso 1 1 calc R U . . .
C3A C 0.5105(3) 0.7173(3) 0.2715(2) 0.0213(6) Uani 1 1 d . . . . .
H3A H 0.441206 0.756485 0.270702 0.026 Uiso 1 1 calc R U . . .
C4A C 0.5049(3) 0.6305(3) 0.1786(2) 0.0209(6) Uani 1 1 d . . . . .
O1B O 0.1698(2) 1.0343(2) 0.26842(19) 0.0247(5) Uani 1 1 d . . . . .
O2B O 0.2475(2) 0.8603(2) 0.23620(19) 0.0273(5) Uani 1 1 d . . . . .
O3B O 0.1137(3) 0.9602(3) 0.1024(2) 0.0374(6) Uani 1 1 d . . . . .
N1B N 0.1753(2) 0.9529(3) 0.1991(2) 0.0229(6) Uani 1 1 d . . . . .
O1SA O 0.34207(17) 0.7062(2) 0.41825(16) 0.0247(5) Uani 1 1 d . . . . .
C1SA C 0.2689(3) 0.6249(3) 0.4189(3) 0.0251(7) Uani 1 1 d . . . . .
H1SA H 0.207941 0.653673 0.440001 0.030 Uiso 1 1 calc R U . . .
N1SA N 0.2692(3) 0.5017(3) 0.3924(2) 0.0275(6) Uani 1 1 d . . . . .
C2SA C 0.3592(5) 0.4485(4) 0.3591(5) 0.0554(15) Uani 1 1 d . . . . .
H2SA H 0.391266 0.370356 0.401643 0.083 Uiso 1 1 calc R U . . .
H2SB H 0.420673 0.512771 0.372017 0.083 Uiso 1 1 calc R U . . .
H2SC H 0.326131 0.426704 0.281398 0.083 Uiso 1 1 calc R U . . .
C3SA C 0.1740(4) 0.4163(4) 0.3869(3) 0.0317(8) Uani 1 1 d . . . . .
H3SA H 0.205014 0.335965 0.426406 0.048 Uiso 1 1 calc R U . . .
H3SB H 0.127729 0.396239 0.310511 0.048 Uiso 1 1 calc R U . . .
H3SC H 0.125179 0.459303 0.420159 0.048 Uiso 1 1 calc R U . . .
O1SB O 0.17051(18) 0.8751(2) 0.44606(18) 0.0223(5) Uani 1 1 d . . . . .
C1SB C 0.1483(3) 0.8798(3) 0.5306(3) 0.0213(6) Uani 1 1 d . . . . .
H1SB H 0.206793 0.910824 0.595525 0.026 Uiso 1 1 calc R U . . .
N1SB N 0.0486(2) 0.8445(3) 0.5353(2) 0.0221(5) Uani 1 1 d . . . . .
C2SB C 0.0297(3) 0.8495(4) 0.6375(3) 0.0291(7) Uani 1 1 d . . . . .
H2SD H -0.040954 0.898484 0.626868 0.044 Uiso 1 1 calc R U . . .
H2SE H 0.095679 0.892042 0.693309 0.044 Uiso 1 1 calc R U . . .
H2SF H 0.021790 0.761351 0.661172 0.044 Uiso 1 1 calc R U . . .
C3SB C -0.0427(3) 0.7892(4) 0.4409(3) 0.0285(7) Uani 1 1 d . . . . .
H3SD H -0.117169 0.827062 0.434008 0.043 Uiso 1 1 calc R U . . .
H3SE H -0.045299 0.695258 0.450173 0.043 Uiso 1 1 calc R U . . .
H3SF H -0.027155 0.807898 0.375016 0.043 Uiso 1 1 calc R 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
Y1 O1A 2.290(2) . ?
Y1 O3A 2.312(2) 4_576 ?
Y1 O4A 2.329(2) 2_655 ?
Y1 O1SB 2.346(2) . ?
Y1 O2A 2.383(2) 3_676 ?
Y1 O1SA 2.395(3) . ?
Y1 O2B 2.422(2) . ?
Y1 O1B 2.527(3) . ?
Y1 O1A 2.641(2) 3_676 ?
Y1 C1A 2.877(3) 3_676 ?
Y1 N1B 2.894(3) . ?
Y1 Y1 3.9614(13) 3_676 ?
O1A C1A 1.269(3) . ?
O2A C1A 1.264(4) . ?
O3A C4A 1.259(4) . ?
O4A C4A 1.256(4) . ?
C1A C2A 1.486(4) . ?
C2A C3A 1.319(4) . ?
C3A C4A 1.502(4) . ?
O1B N1B 1.264(4) . ?
O2B N1B 1.279(4) . ?
O3B N1B 1.223(4) . ?
O1SA C1SA 1.242(4) . ?
C1SA N1SA 1.322(5) . ?
N1SA C2SA 1.457(5) . ?
N1SA C3SA 1.459(5) . ?
O1SB C1SB 1.249(4) . ?
C1SB N1SB 1.320(4) . ?
N1SB C3SB 1.456(4) . ?
N1SB C2SB 1.456(4) . ?

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
O1A Y1 O3A 78.36(8) . 4_576 ?
O1A Y1 O4A 74.11(8) . 2_655 ?
O3A Y1 O4A 134.97(8) 4_576 2_655 ?
O1A Y1 O1SB 144.29(8) . . ?
O3A Y1 O1SB 77.16(8) 4_576 . ?
O4A Y1 O1SB 140.57(8) 2_655 . ?
O1A Y1 O2A 124.74(7) . 3_676 ?
O3A Y1 O2A 78.50(8) 4_576 3_676 ?
O4A Y1 O2A 88.74(8) 2_655 3_676 ?
O1SB Y1 O2A 74.71(7) . 3_676 ?
O1A Y1 O1SA 74.11(7) . . ?
O3A Y1 O1SA 76.20(8) 4_576 . ?
O4A Y1 O1SA 127.16(8) 2_655 . ?
O1SB Y1 O1SA 75.07(7) . . ?
O2A Y1 O1SA 144.06(7) 3_676 . ?
O1A Y1 O2B 99.54(8) . . ?
O3A Y1 O2B 145.04(9) 4_576 . ?
O4A Y1 O2B 75.22(9) 2_655 . ?
O1SB Y1 O2B 86.28(8) . . ?
O2A Y1 O2B 126.62(8) 3_676 . ?
O1SA Y1 O2B 69.82(8) . . ?
O1A Y1 O1B 137.90(8) . . ?
O3A Y1 O1B 143.42(7) 4_576 . ?
O4A Y1 O1B 69.29(8) 2_655 . ?
O1SB Y1 O1B 71.89(8) . . ?
O2A Y1 O1B 74.97(8) 3_676 . ?
O1SA Y1 O1B 113.02(8) . . ?
O2B Y1 O1B 51.68(8) . . ?
O1A Y1 O1A 73.33(8) . 3_676 ?
O3A Y1 O1A 68.31(8) 4_576 3_676 ?
O4A Y1 O1A 70.01(8) 2_655 3_676 ?
O1SB Y1 O1A 119.77(7) . 3_676 ?
O2A Y1 O1A 51.52(7) 3_676 3_676 ?
O1SA Y1 O1A 135.59(7) . 3_676 ?
O2B Y1 O1A 145.15(8) . 3_676 ?
O1B Y1 O1A 111.39(7) . 3_676 ?
O1A Y1 C1A 99.09(8) . 3_676 ?
O3A Y1 C1A 68.87(8) 4_576 3_676 ?
O4A Y1 C1A 81.06(8) 2_655 3_676 ?
O1SB Y1 C1A 95.87(8) . 3_676 ?
O2A Y1 C1A 25.67(8) 3_676 3_676 ?
O1SA Y1 C1A 145.06(7) . 3_676 ?
O2B Y1 C1A 144.34(8) . 3_676 ?
O1B Y1 C1A 95.14(8) . 3_676 ?
O1A Y1 C1A 26.15(7) 3_676 3_676 ?
O1A Y1 N1B 119.13(8) . . ?
O3A Y1 N1B 156.18(8) 4_576 . ?
O4A Y1 N1B 68.40(8) 2_655 . ?
O1SB Y1 N1B 79.70(8) . . ?
O2A Y1 N1B 100.79(8) 3_676 . ?
O1SA Y1 N1B 92.50(7) . . ?
O2B Y1 N1B 25.95(8) . . ?
O1B Y1 N1B 25.85(8) . . ?
O1A Y1 N1B 129.82(7) 3_676 . ?
C1A Y1 N1B 119.48(8) 3_676 . ?
O1A Y1 Y1 39.70(5) . 3_676 ?
O3A Y1 Y1 68.71(6) 4_576 3_676 ?
O4A Y1 Y1 67.28(6) 2_655 3_676 ?
O1SB Y1 Y1 143.18(6) . 3_676 ?
O2A Y1 Y1 85.10(5) 3_676 3_676 ?
O1SA Y1 Y1 108.55(5) . 3_676 ?
O2B Y1 Y1 130.02(6) . 3_676 ?
O1B Y1 Y1 132.23(6) . 3_676 ?
O1A Y1 Y1 33.63(4) 3_676 3_676 ?
C1A Y1 Y1 59.52(6) 3_676 3_676 ?
N1B Y1 Y1 135.11(6) . 3_676 ?
C1A O1A Y1 162.8(2) . . ?
C1A O1A Y1 87.34(17) . 3_676 ?
Y1 O1A Y1 106.67(8) . 3_676 ?
C1A O2A Y1 99.56(17) . 3_676 ?
C4A O3A Y1 135.06(18) . 4_575 ?
C4A O4A Y1 138.2(2) . 2_645 ?
O2A C1A O1A 120.3(3) . . ?
O2A C1A C2A 118.7(2) . . ?
O1A C1A C2A 121.0(3) . . ?
O2A C1A Y1 54.77(14) . 3_676 ?
O1A C1A Y1 66.51(15) . 3_676 ?
C2A C1A Y1 165.4(2) . 3_676 ?
C3A C2A C1A 123.1(3) . . ?
C2A C3A C4A 122.5(3) . . ?
O4A C4A O3A 127.1(3) . . ?
O4A C4A C3A 117.3(3) . . ?
O3A C4A C3A 115.6(3) . . ?
N1B O1B Y1 93.53(18) . . ?
N1B O2B Y1 98.12(17) . . ?
O3B N1B O1B 122.2(3) . . ?
O3B N1B O2B 121.6(3) . . ?
O1B N1B O2B 116.1(3) . . ?
O3B N1B Y1 174.5(2) . . ?
O1B N1B Y1 60.62(15) . . ?
O2B N1B Y1 55.93(15) . . ?
C1SA O1SA Y1 131.5(2) . . ?
O1SA C1SA N1SA 125.1(3) . . ?
C1SA N1SA C2SA 121.4(3) . . ?
C1SA N1SA C3SA 120.9(3) . . ?
C2SA N1SA C3SA 117.5(3) . . ?
C1SB O1SB Y1 128.7(2) . . ?
O1SB C1SB N1SB 124.0(3) . . ?
C1SB N1SB C3SB 121.2(3) . . ?
C1SB N1SB C2SB 121.0(3) . . ?
C3SB N1SB C2SB 117.6(3) . . ?

_refine_diff_density_max         1.424
_refine_diff_density_min         -2.006
_refine_diff_density_rms         0.202



####################################################################### 
# 
# 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 2112096'
loop_
_audit_author_name
_audit_author_address
'Jiwon Park'
;Pohang University of Science and Technology
South Korea
;
_audit_update_record             
;
2021-12-10 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_1                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.890 Why?  
RESPONSE: This is due to the weakly diffracting crystal quality which is very 
small. Although we have tried several times to collect better quality 
crystal for the single crystal X-ray diffraction experiment, we are 
unsuccessful each time.
;
_vrf_PLAT250_1                   
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        5.2 Note  
RESPONSE: This is due to the possible partial disorder. However, no disorder 
was able to model.
;
_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact  O2A      ..O2B      .       2.82 Ang.  
RESPONSE: Ligand carboxylate groups are close to adjacent carboxylate groups 
linked to Y atoms.
;
# end Validation Reply Form

_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            'C9 H8 O7 Y'
_chemical_formula_weight         317.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.2915 3.4598 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   7.1900(14)
_cell_length_b                   7.5780(15)
_cell_length_c                   9.979(2)
_cell_angle_alpha                71.83(3)
_cell_angle_beta                 83.47(3)
_cell_angle_gamma                84.80(3)
_cell_volume                     512.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7312
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       'blunt rod'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_F_000             314
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.011
_exptl_absorpt_coefficient_mu    5.550
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4832
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.791
_diffrn_reflns_theta_max         32.283
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.702
_diffrn_measured_fraction_theta_full 0.890
_diffrn_reflns_Laue_measured_fraction_max 0.702
_diffrn_reflns_Laue_measured_fraction_full 0.890
_diffrn_reflns_point_group_measured_fraction_max 0.702
_diffrn_reflns_point_group_measured_fraction_full 0.890
_reflns_number_total             2670
_reflns_number_gt                2210
_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       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.1140P)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         2670
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1699
_refine_ls_wR_factor_gt          0.1613
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_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 0.18685(7) 0.75917(5) 0.02695(4) 0.02111(18) Uani 1 1 d . . . . .
O1A O 0.4434(6) 0.6366(5) 0.1446(4) 0.0264(8) Uani 1 1 d . . . . .
O2A O 0.6706(6) 0.4484(5) 0.0827(4) 0.0263(8) Uani 1 1 d . . . . .
O3A O 0.0943(6) 0.1074(5) 0.8835(4) 0.0258(8) Uani 1 1 d . . . . .
O4A O 0.3614(6) -0.0311(4) 0.8331(4) 0.0254(8) Uani 1 1 d . . . . .
C1A C 0.5480(8) 0.4877(6) 0.1704(5) 0.0239(11) Uani 1 1 d . . . . .
C2A C 0.5252(9) 0.3475(6) 0.3150(6) 0.0288(12) Uani 1 1 d . . . . .
H2A H 0.597825 0.232931 0.331524 0.035 Uiso 1 1 calc R U . . .
C3A C 0.4097(8) 0.3748(6) 0.4205(6) 0.0270(11) Uani 1 1 d . . . . .
H3A H 0.336702 0.489167 0.404611 0.032 Uiso 1 1 calc R U . . .
C4A C 0.3895(9) 0.2376(7) 0.5599(6) 0.0300(12) Uani 1 1 d . . . . .
H4A H 0.469639 0.127638 0.576479 0.036 Uiso 1 1 calc R U . . .
C5A C 0.2660(9) 0.2554(7) 0.6660(6) 0.0277(12) Uani 1 1 d . . . . .
H5A H 0.191629 0.368523 0.653850 0.033 Uiso 1 1 calc R U . . .
C6A C 0.2412(8) 0.1050(6) 0.8018(5) 0.0239(10) Uani 1 1 d . . . . .
O1B O 0.0590(6) 0.5077(5) 0.1898(4) 0.0264(8) Uani 1 1 d . . . . .
O2B O 0.0220(6) 0.2519(4) 0.1302(4) 0.0242(8) Uani 1 1 d . . . . .
C1B C 0.0291(8) 0.3382(6) 0.2195(5) 0.0261(11) Uani 1 1 d . . . . .
C2B C 0.0020(9) 0.2348(7) 0.3732(6) 0.0278(12) Uani 1 1 d . . . . .
H2B H -0.020742 0.304543 0.438287 0.033 Uiso 1 1 calc R U . . .
C3B C 0.0080(9) 0.0491(7) 0.4248(6) 0.0276(12) Uani 1 1 d . . . . .
H3B H 0.023329 -0.021374 0.360126 0.033 Uiso 1 1 calc R U . . .
O1SA O 0.2732(6) 0.9563(5) 0.1479(4) 0.0299(9) 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
Y1 O1A 2.268(4) . ?
Y1 O1B 2.273(4) . ?
Y1 O2A 2.291(3) 2_665 ?
Y1 O2B 2.315(4) 2_565 ?
Y1 O1SA 2.353(4) . ?
Y1 O3A 2.385(4) 2_566 ?
Y1 O4A 2.395(4) 1_564 ?
Y1 O3A 2.646(3) 1_564 ?
Y1 C6A 2.895(5) 1_564 ?
O1A C1A 1.270(5) . ?
O2A C1A 1.253(6) . ?
O3A C6A 1.261(6) . ?
O4A C6A 1.268(6) . ?
C1A C2A 1.503(7) . ?
C2A C3A 1.321(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.455(7) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.334(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.479(7) . ?
C5A H5A 0.9500 . ?
O1B C1B 1.258(6) . ?
O2B C1B 1.267(6) . ?
C1B C2B 1.488(7) . ?
C2B C3B 1.338(7) . ?
C2B H2B 0.9500 . ?
C3B C3B 1.448(10) 2_556 ?
C3B H3B 0.9500 . ?

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
O1A Y1 O1B 81.16(15) . . ?
O1A Y1 O2A 74.76(14) . 2_665 ?
O1B Y1 O2A 85.73(13) . 2_665 ?
O1A Y1 O2B 149.52(12) . 2_565 ?
O1B Y1 O2B 89.64(14) . 2_565 ?
O2A Y1 O2B 75.63(13) 2_665 2_565 ?
O1A Y1 O1SA 69.09(13) . . ?
O1B Y1 O1SA 108.08(14) . . ?
O2A Y1 O1SA 138.26(15) 2_665 . ?
O2B Y1 O1SA 141.04(12) 2_565 . ?
O1A Y1 O3A 126.94(13) . 2_566 ?
O1B Y1 O3A 77.61(13) . 2_566 ?
O2A Y1 O3A 149.03(15) 2_665 2_566 ?
O2B Y1 O3A 78.31(13) 2_565 2_566 ?
O1SA Y1 O3A 72.38(14) . 2_566 ?
O1A Y1 O4A 93.89(14) . 1_564 ?
O1B Y1 O4A 166.28(12) . 1_564 ?
O2A Y1 O4A 80.61(12) 2_665 1_564 ?
O2B Y1 O4A 88.26(14) 2_565 1_564 ?
O1SA Y1 O4A 81.71(14) . 1_564 ?
O3A Y1 O4A 115.16(11) 2_566 1_564 ?
O1A Y1 O3A 130.17(14) . 1_564 ?
O1B Y1 O3A 140.43(13) . 1_564 ?
O2A Y1 O3A 121.98(12) 2_665 1_564 ?
O2B Y1 O3A 73.12(12) 2_565 1_564 ?
O1SA Y1 O3A 71.30(13) . 1_564 ?
O3A Y1 O3A 64.31(14) 2_566 1_564 ?
O4A Y1 O3A 51.15(11) 1_564 1_564 ?
O1A Y1 C6A 114.81(16) . 1_564 ?
O1B Y1 C6A 163.87(16) . 1_564 ?
O2A Y1 C6A 100.23(13) 2_665 1_564 ?
O2B Y1 C6A 77.52(15) 2_565 1_564 ?
O1SA Y1 C6A 77.43(14) . 1_564 ?
O3A Y1 C6A 90.11(13) 2_566 1_564 ?
O4A Y1 C6A 25.55(13) 1_564 1_564 ?
O3A Y1 C6A 25.81(13) 1_564 1_564 ?
C1A O1A Y1 138.3(4) . . ?
C1A O2A Y1 150.3(4) . 2_665 ?
C6A O3A Y1 156.1(3) . 2_566 ?
C6A O3A Y1 88.2(3) . 1_546 ?
Y1 O3A Y1 115.69(15) 2_566 1_546 ?
C6A O4A Y1 99.9(3) . 1_546 ?
O2A C1A O1A 124.3(5) . . ?
O2A C1A C2A 117.0(4) . . ?
O1A C1A C2A 118.7(4) . . ?
C3A C2A C1A 123.7(4) . . ?
C3A C2A H2A 118.2 . . ?
C1A C2A H2A 118.2 . . ?
C2A C3A C4A 122.9(4) . . ?
C2A C3A H3A 118.5 . . ?
C4A C3A H3A 118.5 . . ?
C5A C4A C3A 124.5(5) . . ?
C5A C4A H4A 117.7 . . ?
C3A C4A H4A 117.7 . . ?
C4A C5A C6A 122.2(4) . . ?
C4A C5A H5A 118.9 . . ?
C6A C5A H5A 118.9 . . ?
O3A C6A O4A 119.8(5) . . ?
O3A C6A C5A 119.6(4) . . ?
O4A C6A C5A 120.5(5) . . ?
O3A C6A Y1 66.0(3) . 1_546 ?
O4A C6A Y1 54.6(3) . 1_546 ?
C5A C6A Y1 167.1(4) . 1_546 ?
C1B O1B Y1 146.1(3) . . ?
C1B O2B Y1 136.4(3) . 2_565 ?
O1B C1B O2B 125.3(5) . . ?
O1B C1B C2B 115.6(5) . . ?
O2B C1B C2B 119.0(4) . . ?
C3B C2B C1B 123.7(5) . . ?
C3B C2B H2B 118.2 . . ?
C1B C2B H2B 118.2 . . ?
C2B C3B C3B 122.8(6) . 2_556 ?
C2B C3B H3B 118.6 . . ?
C3B C3B H3B 118.6 2_556 . ?

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
Y1 O2A C1A O1A -133.6(6) 2_665 . . . ?
Y1 O2A C1A C2A 46.3(10) 2_665 . . . ?
Y1 O1A C1A O2A 76.4(8) . . . . ?
Y1 O1A C1A C2A -103.6(6) . . . . ?
O2A C1A C2A C3A 175.8(6) . . . . ?
O1A C1A C2A C3A -4.2(10) . . . . ?
C1A C2A C3A C4A -180.0(6) . . . . ?
C2A C3A C4A C5A -175.6(7) . . . . ?
C3A C4A C5A C6A 175.1(6) . . . . ?
Y1 O3A C6A O4A 168.1(6) 2_566 . . . ?
Y1 O3A C6A O4A -9.3(5) 1_546 . . . ?
Y1 O3A C6A C5A -15.6(12) 2_566 . . . ?
Y1 O3A C6A C5A 166.9(5) 1_546 . . . ?
Y1 O3A C6A Y1 177.5(9) 2_566 . . 1_546 ?
Y1 O4A C6A O3A 10.5(6) 1_546 . . . ?
Y1 O4A C6A C5A -165.7(4) 1_546 . . . ?
C4A C5A C6A O3A -161.9(6) . . . . ?
C4A C5A C6A O4A 14.4(10) . . . . ?
C4A C5A C6A Y1 -50(2) . . . 1_546 ?
Y1 O1B C1B O2B -24.1(11) . . . . ?
Y1 O1B C1B C2B 155.3(5) . . . . ?
Y1 O2B C1B O1B -73.4(8) 2_565 . . . ?
Y1 O2B C1B C2B 107.2(5) 2_565 . . . ?
O1B C1B C2B C3B -165.5(6) . . . . ?
O2B C1B C2B C3B 14.0(9) . . . . ?
C1B C2B C3B C3B 176.4(7) . . . 2_556 ?

_refine_diff_density_max         1.792
_refine_diff_density_min         -2.432
_refine_diff_density_rms         0.203



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2112097'
loop_
_audit_author_name
_audit_author_address
'Jiwon Park'
;Pohang University of Science and Technology
South Korea
;
_audit_update_record             
;
2021-12-10 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_2                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.914 Why?  
RESPONSE: This is due to the weakly diffracting crystal quality which is very 
small. Although we have tried several times to collect better quality 
crystal for the single crystal X-ray diffraction experiment, we are 
unsuccessful each time. 
;
_vrf_PLAT430_2                   
;
PROBLEM: Short Inter D...A Contact  O2B      ..O4A      .       2.80 Ang. 
RESPONSE: Ligand carboxylate groups are close to adjacent carboxylate groups 
linked to Y atoms.
;
_vrf_PLAT972_2                   
;
PROBLEM: Check Calcd Resid. Dens.  0.55A   From Y1             -2.59 eA-3  
RESPONSE: As the model does not account for this type of disorder this is 
believed to be the source of the high electron density on the Y.
;
# end Validation Reply Form

_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            'C12 H13 N O7 Y'
_chemical_formula_weight         372.14

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 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.2915 3.4598 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   7.6350(15)
_cell_length_b                   10.112(2)
_cell_length_c                   11.216(2)
_cell_angle_alpha                115.76(3)
_cell_angle_beta                 105.96(3)
_cell_angle_gamma                95.18(3)
_cell_volume                     727.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8711
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       'blunt rod'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_F_000             374
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.048
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    3.924
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7014
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.817
_diffrn_reflns_theta_max         33.348
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.729
_diffrn_measured_fraction_theta_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.729
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.729
_diffrn_reflns_point_group_measured_fraction_full 0.914
_reflns_number_total             4293
_reflns_number_gt                4102
_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       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.1161P)²+0.3779P] 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         4293
_refine_ls_number_parameters     225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1591
_refine_ls_wR_factor_gt          0.1578
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_restrained_S_all      1.185
_refine_ls_shift/su_max          0.002
_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
O1SA O 0.5251(3) 0.2092(3) 0.9273(3) 0.0260(5) Uani 1 1 d . . . . .
N1SA N 0.3415(6) -0.0276(7) 0.7993(5) 0.0371(11) Uani 0.776(8) 1 d . . P A 1
C1SA C 0.4732(7) 0.0851(6) 0.8242(5) 0.0317(10) Uani 0.776(8) 1 d . . P A 1
H1SA H 0.531551 0.067328 0.755753 0.038 Uiso 0.776(8) 1 calc R U P A 1
C2SA C 0.2890(10) -0.1733(8) 0.6722(8) 0.0542(17) Uani 0.776(8) 1 d . . P A 1
H2SA H 0.153901 -0.198895 0.620391 0.081 Uiso 0.776(8) 1 calc R U P A 1
H2SB H 0.319528 -0.251310 0.698393 0.081 Uiso 0.776(8) 1 calc R U P A 1
H2SC H 0.358365 -0.167774 0.612110 0.081 Uiso 0.776(8) 1 calc R U P A 1
C3SA C 0.2387(11) -0.0052(11) 0.8952(8) 0.0402(14) Uani 0.776(8) 1 d . . P A 1
H3SA H 0.104239 -0.026629 0.843408 0.060 Uiso 0.776(8) 1 calc R U P A 1
H3SB H 0.282215 0.099792 0.971489 0.060 Uiso 0.776(8) 1 calc R U P A 1
H3SC H 0.260192 -0.073688 0.935343 0.060 Uiso 0.776(8) 1 calc R U P A 1
N1SB N 0.303(3) 0.028(3) 0.897(2) 0.035(4) Uani 0.224(8) 1 d . . P A -1
C1SB C 0.395(2) 0.1660(19) 0.9544(15) 0.027(3) Uani 0.224(8) 1 d . . P A -1
H1SB H 0.357824 0.240558 1.023774 0.032 Uiso 0.224(8) 1 calc R U P A -1
C2SB C 0.331(4) -0.106(4) 0.789(3) 0.0542(17) Uani 0.224(8) 1 d . . P A -1
H2SD H 0.237144 -0.136357 0.696967 0.081 Uiso 0.224(8) 1 calc R U P A -1
H2SE H 0.318947 -0.188935 0.812351 0.081 Uiso 0.224(8) 1 calc R U P A -1
H2SF H 0.457245 -0.084004 0.786380 0.081 Uiso 0.224(8) 1 calc R U P A -1
C3SB C 0.141(3) -0.006(3) 0.943(2) 0.042(5) Uani 0.224(8) 1 d . . P A -1
H3SD H 0.027232 -0.065457 0.859143 0.063 Uiso 0.224(8) 1 calc R U P A -1
H3SE H 0.117625 0.088770 1.005519 0.063 Uiso 0.224(8) 1 calc R U P A -1
H3SF H 0.173434 -0.064331 0.992988 0.063 Uiso 0.224(8) 1 calc R U P A -1
Y1 Y 0.73539(3) 0.42710(3) 0.98258(2) 0.01596(11) Uani 1 1 d . . . . .
O1A O 0.8879(3) 0.5428(3) 0.8928(2) 0.0238(5) Uani 1 1 d . . . . .
O2A O 1.1092(3) 0.6270(3) 0.8349(2) 0.0216(4) Uani 1 1 d . . . . .
O3A O 0.4577(3) 0.6852(3) 0.2779(2) 0.0266(5) Uani 1 1 d . . . . .
O4A O 0.5386(3) 0.5019(3) 0.1234(2) 0.0218(4) Uani 1 1 d . . . . .
C1A C 0.9394(4) 0.5950(4) 0.8212(3) 0.0200(5) Uani 1 1 d . . . . .
C2A C 0.7947(4) 0.6182(4) 0.7179(3) 0.0234(6) Uani 1 1 d . . . . .
H2A H 0.681388 0.637500 0.733600 0.028 Uiso 1 1 calc R U . . .
C3A C 0.8214(4) 0.6125(4) 0.6027(3) 0.0216(5) Uani 1 1 d . . . . .
H3A H 0.939157 0.598951 0.592945 0.026 Uiso 1 1 calc R U . . .
C4A C 0.6854(4) 0.6252(4) 0.4920(3) 0.0227(6) Uani 1 1 d . . . . .
H4A H 0.578178 0.659532 0.508104 0.027 Uiso 1 1 calc R U . . .
C5A C 0.7051(4) 0.5902(4) 0.3674(3) 0.0231(6) Uani 1 1 d . . . . .
H5A H 0.815416 0.560912 0.352710 0.028 Uiso 1 1 calc R U . . .
C6A C 0.5601(4) 0.5959(4) 0.2517(3) 0.0201(5) Uani 1 1 d . . . . .
O1B O 0.8544(3) 0.2333(3) 0.8526(2) 0.0235(4) Uani 1 1 d . . . . .
O2B O 1.1184(3) 0.3263(3) 0.8329(2) 0.0231(4) Uani 1 1 d . . . . .
C1B C 0.9694(4) 0.2286(4) 0.7898(3) 0.0208(5) Uani 1 1 d . . . . .
C2B C 0.9191(5) 0.0908(4) 0.6497(3) 0.0276(6) Uani 1 1 d . . . . .
H2B H 0.805367 0.017752 0.615806 0.033 Uiso 1 1 calc R U . . .
C3B C 1.0269(5) 0.0651(4) 0.5694(3) 0.0289(7) Uani 1 1 d . . . . .
H3B H 1.143697 0.135494 0.605156 0.035 Uiso 1 1 calc R 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
O1SA C1SB 1.216(15) . ?
O1SA C1SA 1.211(6) . ?
O1SA Y1 2.333(3) . ?
N1SA C2SB 0.75(3) . ?
N1SA N1SB 1.13(2) . ?
N1SA C1SA 1.323(8) . ?
N1SA C2SA 1.455(9) . ?
N1SA C3SA 1.452(9) . ?
N1SA C1SB 1.879(16) . ?
C1SA C1SB 1.641(15) . ?
C1SA N1SB 1.88(2) . ?
C1SA C2SB 1.95(3) . ?
C2SA C2SB 1.12(3) . ?
C3SA N1SB 0.559(17) . ?
C3SA C3SB 1.03(2) . ?
C3SA C2SB 1.58(3) . ?
C3SA C1SB 1.746(19) . ?
N1SB C1SB 1.28(3) . ?
N1SB C2SB 1.46(4) . ?
N1SB C3SB 1.53(3) . ?
Y1 O1A 2.272(2) . ?
Y1 O1B 2.314(2) . ?
Y1 O2B 2.343(3) 2_767 ?
Y1 O2A 2.378(2) 2_767 ?
Y1 O4A 2.407(2) 1_556 ?
Y1 O4A 2.439(2) 2_666 ?
Y1 O3A 2.538(2) 2_666 ?
Y1 O1A 2.753(3) 2_767 ?
Y1 C6A 2.857(3) 2_666 ?
Y1 C1A 2.930(3) 2_767 ?
Y1 Y1 4.0258(12) 2_767 ?
O1A C1A 1.258(4) . ?
O2A C1A 1.258(4) . ?
O3A C6A 1.239(4) . ?
O4A C6A 1.287(3) . ?
C1A C2A 1.482(4) . ?
C2A C3A 1.340(4) . ?
C3A C4A 1.445(4) . ?
C4A C5A 1.340(4) . ?
C5A C6A 1.483(4) . ?
O1B C1B 1.261(4) . ?
O2B C1B 1.258(4) . ?
C1B C2B 1.492(4) . ?
C2B C3B 1.342(5) . ?
C3B C3B 1.448(6) 2_756 ?

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
C1SB O1SA C1SA 85.1(8) . . ?
C1SB O1SA Y1 142.5(8) . . ?
C1SA O1SA Y1 130.5(3) . . ?
C2SB N1SA N1SB 100(3) . . ?
C2SB N1SA C1SA 139(2) . . ?
N1SB N1SA C1SA 100.0(13) . . ?
C2SB N1SA C2SA 49(2) . . ?
N1SB N1SA C2SA 138.9(13) . . ?
C1SA N1SA C2SA 121.1(5) . . ?
C2SB N1SA C3SA 85(2) . . ?
N1SB N1SA C3SA 20.6(11) . . ?
C1SA N1SA C3SA 120.3(6) . . ?
C2SA N1SA C3SA 118.5(6) . . ?
C2SB N1SA C1SB 135(2) . . ?
N1SB N1SA C1SB 41.8(13) . . ?
C1SA N1SA C1SB 58.6(5) . . ?
C2SA N1SA C1SB 175.1(7) . . ?
C3SA N1SA C1SB 61.7(6) . . ?
O1SA C1SA N1SA 125.1(5) . . ?
O1SA C1SA C1SB 47.6(6) . . ?
N1SA C1SA C1SB 77.9(6) . . ?
O1SA C1SA N1SB 88.8(8) . . ?
N1SA C1SA N1SB 36.3(8) . . ?
C1SB C1SA N1SB 41.9(9) . . ?
O1SA C1SA C2SB 130.8(9) . . ?
N1SA C1SA C2SB 14.5(8) . . ?
C1SB C1SA C2SB 86.3(10) . . ?
N1SB C1SA C2SB 44.7(11) . . ?
C2SB C2SA N1SA 30.3(18) . . ?
N1SB C3SA C3SB 146(4) . . ?
N1SB C3SA N1SA 45(3) . . ?
C3SB C3SA N1SA 167.0(15) . . ?
N1SB C3SA C2SB 68(3) . . ?
C3SB C3SA C2SB 145(2) . . ?
N1SA C3SA C2SB 28.2(13) . . ?
N1SB C3SA C1SB 28(3) . . ?
C3SB C3SA C1SB 119.0(16) . . ?
N1SA C3SA C1SB 71.3(6) . . ?
C2SB C3SA C1SB 95.6(14) . . ?
C3SA N1SB N1SA 114(4) . . ?
C3SA N1SB C1SB 140(4) . . ?
N1SA N1SB C1SB 102.1(17) . . ?
C3SA N1SB C2SB 92(4) . . ?
N1SA N1SB C2SB 30.3(15) . . ?
C1SB N1SB C2SB 128(2) . . ?
C3SA N1SB C3SB 22(2) . . ?
N1SA N1SB C3SB 136(2) . . ?
C1SB N1SB C3SB 118.8(19) . . ?
C2SB N1SB C3SB 113(2) . . ?
C3SA N1SB C1SA 156(3) . . ?
N1SA N1SB C1SA 43.7(8) . . ?
C1SB N1SB C1SA 58.8(11) . . ?
C2SB N1SB C1SA 70.0(16) . . ?
C3SB N1SB C1SA 169.9(17) . . ?
O1SA C1SB N1SB 125.5(16) . . ?
O1SA C1SB C1SA 47.3(5) . . ?
N1SB C1SB C1SA 79.3(12) . . ?
O1SA C1SB C3SA 137.2(12) . . ?
N1SB C1SB C3SA 11.9(11) . . ?
C1SA C1SB C3SA 90.5(8) . . ?
O1SA C1SB N1SA 90.6(8) . . ?
N1SB C1SB N1SA 36.1(10) . . ?
C1SA C1SB N1SA 43.5(4) . . ?
C3SA C1SB N1SA 47.1(5) . . ?
N1SA C2SB C2SA 101(4) . . ?
N1SA C2SB N1SB 49.8(19) . . ?
C2SA C2SB N1SB 140(3) . . ?
N1SA C2SB C3SA 66(2) . . ?
C2SA C2SB C3SA 135(2) . . ?
N1SB C2SB C3SA 20.7(8) . . ?
N1SA C2SB C1SA 26.4(15) . . ?
C2SA C2SB C1SA 101(2) . . ?
N1SB C2SB C1SA 65.2(16) . . ?
C3SA C2SB C1SA 85.3(15) . . ?
C3SA C3SB N1SB 11.7(13) . . ?
O1A Y1 O1B 79.63(9) . . ?
O1A Y1 O1SA 144.53(9) . . ?
O1B Y1 O1SA 76.64(10) . . ?
O1A Y1 O2B 74.34(9) . 2_767 ?
O1B Y1 O2B 131.92(9) . 2_767 ?
O1SA Y1 O2B 140.67(9) . 2_767 ?
O1A Y1 O2A 123.67(9) . 2_767 ?
O1B Y1 O2A 81.83(8) . 2_767 ?
O1SA Y1 O2A 78.47(9) . 2_767 ?
O2B Y1 O2A 80.11(9) 2_767 2_767 ?
O1A Y1 O4A 133.57(9) . 1_556 ?
O1B Y1 O4A 146.57(9) . 1_556 ?
O1SA Y1 O4A 72.02(9) . 1_556 ?
O2B Y1 O4A 72.26(9) 2_767 1_556 ?
O2A Y1 O4A 80.81(7) 2_767 1_556 ?
O1A Y1 O4A 85.19(8) . 2_666 ?
O1B Y1 O4A 123.34(8) . 2_666 ?
O1SA Y1 O4A 86.22(9) . 2_666 ?
O2B Y1 O4A 94.11(9) 2_767 2_666 ?
O2A Y1 O4A 146.64(7) 2_767 2_666 ?
O4A Y1 O4A 66.25(8) 1_556 2_666 ?
O1A Y1 O3A 72.98(9) . 2_666 ?
O1B Y1 O3A 71.05(8) . 2_666 ?
O1SA Y1 O3A 74.56(10) . 2_666 ?
O2B Y1 O3A 134.32(9) 2_767 2_666 ?
O2A Y1 O3A 145.29(9) 2_767 2_666 ?
O4A Y1 O3A 110.48(8) 1_556 2_666 ?
O4A Y1 O3A 52.32(8) 2_666 2_666 ?
O1A Y1 O1A 73.91(9) . 2_767 ?
O1B Y1 O1A 65.44(9) . 2_767 ?
O1SA Y1 O1A 117.94(9) . 2_767 ?
O2B Y1 O1A 68.80(9) 2_767 2_767 ?
O2A Y1 O1A 50.05(8) 2_767 2_767 ?
O4A Y1 O1A 120.64(7) 1_556 2_767 ?
O4A Y1 O1A 155.76(8) 2_666 2_767 ?
O3A Y1 O1A 128.83(8) 2_666 2_767 ?
O1A Y1 C6A 76.98(9) . 2_666 ?
O1B Y1 C6A 96.74(9) . 2_666 ?
O1SA Y1 C6A 80.02(10) . 2_666 ?
O2B Y1 C6A 115.29(9) 2_767 2_666 ?
O2A Y1 C6A 158.19(9) 2_767 2_666 ?
O4A Y1 C6A 89.14(8) 1_556 2_666 ?
O4A Y1 C6A 26.65(8) 2_666 2_666 ?
O3A Y1 C6A 25.69(8) 2_666 2_666 ?
O1A Y1 C6A 148.07(8) 2_767 2_666 ?
O1A Y1 C1A 99.15(9) . 2_767 ?
O1B Y1 C1A 71.76(9) . 2_767 ?
O1SA Y1 C1A 98.02(10) . 2_767 ?
O2B Y1 C1A 73.40(9) 2_767 2_767 ?
O2A Y1 C1A 24.72(8) 2_767 2_767 ?
O4A Y1 C1A 101.15(8) 1_556 2_767 ?
O4A Y1 C1A 164.89(8) 2_666 2_767 ?
O3A Y1 C1A 142.79(8) 2_666 2_767 ?
O1A Y1 C1A 25.33(8) 2_767 2_767 ?
C6A Y1 C1A 168.43(9) 2_666 2_767 ?
O1A Y1 Y1 41.07(6) . 2_767 ?
O1B Y1 Y1 67.31(7) . 2_767 ?
O1SA Y1 Y1 141.26(7) . 2_767 ?
O2B Y1 Y1 66.45(7) 2_767 2_767 ?
O2A Y1 Y1 82.75(6) 2_767 2_767 ?
O4A Y1 Y1 137.52(6) 1_556 2_767 ?
O4A Y1 Y1 125.18(6) 2_666 2_767 ?
O3A Y1 Y1 105.28(7) 2_666 2_767 ?
O1A Y1 Y1 32.84(5) 2_767 2_767 ?
C6A Y1 Y1 116.95(7) 2_666 2_767 ?
C1A Y1 Y1 58.11(7) 2_767 2_767 ?
C1A O1A Y1 167.7(2) . . ?
C1A O1A Y1 85.21(17) . 2_767 ?
Y1 O1A Y1 106.09(9) . 2_767 ?
C1A O2A Y1 103.03(18) . 2_767 ?
C6A O3A Y1 91.69(17) . 2_666 ?
C6A O4A Y1 136.9(2) . 1_554 ?
C6A O4A Y1 95.11(18) . 2_666 ?
Y1 O4A Y1 113.75(8) 1_554 2_666 ?
O2A C1A O1A 121.7(3) . . ?
O2A C1A C2A 119.7(3) . . ?
O1A C1A C2A 118.7(3) . . ?
O2A C1A Y1 52.25(14) . 2_767 ?
O1A C1A Y1 69.46(16) . 2_767 ?
C2A C1A Y1 171.8(2) . 2_767 ?
C3A C2A C1A 121.0(3) . . ?
C2A C3A C4A 125.3(3) . . ?
C5A C4A C3A 122.4(3) . . ?
C4A C5A C6A 122.0(3) . . ?
O3A C6A O4A 120.8(3) . . ?
O3A C6A C5A 120.9(3) . . ?
O4A C6A C5A 118.3(3) . . ?
O3A C6A Y1 62.62(15) . 2_666 ?
O4A C6A Y1 58.25(14) . 2_666 ?
C5A C6A Y1 173.8(2) . 2_666 ?
C1B O1B Y1 132.6(2) . . ?
C1B O2B Y1 137.43(19) . 2_767 ?
O2B C1B O1B 126.9(3) . . ?
O2B C1B C2B 118.2(3) . . ?
O1B C1B C2B 114.9(3) . . ?
C3B C2B C1B 123.1(3) . . ?
C2B C3B C3B 122.8(5) . 2_756 ?

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
C1SB O1SA C1SA N1SA -7.9(10) . . . . ?
Y1 O1SA C1SA N1SA -174.5(4) . . . . ?
Y1 O1SA C1SA C1SB -166.6(9) . . . . ?
C1SB O1SA C1SA N1SB -8.0(11) . . . . ?
Y1 O1SA C1SA N1SB -174.6(7) . . . . ?
C1SB O1SA C1SA C2SB -24.9(15) . . . . ?
Y1 O1SA C1SA C2SB 168.5(12) . . . . ?
C2SB N1SA C1SA O1SA -118(4) . . . . ?
N1SB N1SA C1SA O1SA -0.2(13) . . . . ?
C2SA N1SA C1SA O1SA -179.7(5) . . . . ?
C3SA N1SA C1SA O1SA 3.8(8) . . . . ?
C1SB N1SA C1SA O1SA 6.0(7) . . . . ?
C2SB N1SA C1SA C1SB -124(4) . . . . ?
N1SB N1SA C1SA C1SB -6.1(13) . . . . ?
C2SA N1SA C1SA C1SB 174.3(8) . . . . ?
C3SA N1SA C1SA C1SB -2.2(8) . . . . ?
C2SB N1SA C1SA N1SB -118(4) . . . . ?
C2SA N1SA C1SA N1SB -179.5(14) . . . . ?
C3SA N1SA C1SA N1SB 3.9(13) . . . . ?
C1SB N1SA C1SA N1SB 6.1(13) . . . . ?
N1SB N1SA C1SA C2SB 118(4) . . . . ?
C2SA N1SA C1SA C2SB -61(4) . . . . ?
C3SA N1SA C1SA C2SB 122(4) . . . . ?
C1SB N1SA C1SA C2SB 124(4) . . . . ?
N1SB N1SA C2SA C2SB -49(3) . . . . ?
C1SA N1SA C2SA C2SB 130(3) . . . . ?
C3SA N1SA C2SA C2SB -53(3) . . . . ?
C2SB N1SA C3SA N1SB 135(4) . . . . ?
C1SA N1SA C3SA N1SB -11(4) . . . . ?
C2SA N1SA C3SA N1SB 172(4) . . . . ?
C1SB N1SA C3SA N1SB -13(4) . . . . ?
C2SB N1SA C3SA C3SB -68(7) . . . . ?
N1SB N1SA C3SA C3SB 157(9) . . . . ?
C1SA N1SA C3SA C3SB 146(7) . . . . ?
C2SA N1SA C3SA C3SB -31(7) . . . . ?
C1SB N1SA C3SA C3SB 144(7) . . . . ?
N1SB N1SA C3SA C2SB -135(4) . . . . ?
C1SA N1SA C3SA C2SB -146(2) . . . . ?
C2SA N1SA C3SA C2SB 37(2) . . . . ?
C1SB N1SA C3SA C2SB -148(2) . . . . ?
C2SB N1SA C3SA C1SB 148(2) . . . . ?
N1SB N1SA C3SA C1SB 13(4) . . . . ?
C1SA N1SA C3SA C1SB 2.1(7) . . . . ?
C2SA N1SA C3SA C1SB -174.5(8) . . . . ?
C3SB C3SA N1SB N1SA -171(3) . . . . ?
C2SB C3SA N1SB N1SA 21(2) . . . . ?
C1SB C3SA N1SB N1SA -153(7) . . . . ?
C3SB C3SA N1SB C1SB -18(9) . . . . ?
N1SA C3SA N1SB C1SB 153(7) . . . . ?
C2SB C3SA N1SB C1SB 174(5) . . . . ?
C3SB C3SA N1SB C2SB 168(4) . . . . ?
N1SA C3SA N1SB C2SB -21(2) . . . . ?
C1SB C3SA N1SB C2SB -174(5) . . . . ?
N1SA C3SA N1SB C3SB 171(3) . . . . ?
C2SB C3SA N1SB C3SB -168(4) . . . . ?
C1SB C3SA N1SB C3SB 18(9) . . . . ?
C3SB C3SA N1SB C1SA -154(5) . . . . ?
N1SA C3SA N1SB C1SA 17(6) . . . . ?
C2SB C3SA N1SB C1SA 38(8) . . . . ?
C1SB C3SA N1SB C1SA -136(12) . . . . ?
C2SB N1SA N1SB C3SA -46(4) . . . . ?
C1SA N1SA N1SB C3SA 170(3) . . . . ?
C2SA N1SA N1SB C3SA -10(5) . . . . ?
C1SB N1SA N1SB C3SA 162(5) . . . . ?
C2SB N1SA N1SB C1SB 152(2) . . . . ?
C1SA N1SA N1SB C1SB 7.9(16) . . . . ?
C2SA N1SA N1SB C1SB -172.7(11) . . . . ?
C3SA N1SA N1SB C1SB -162(5) . . . . ?
C1SA N1SA N1SB C2SB -144(2) . . . . ?
C2SA N1SA N1SB C2SB 35(2) . . . . ?
C3SA N1SA N1SB C2SB 46(4) . . . . ?
C1SB N1SA N1SB C2SB -152(2) . . . . ?
C2SB N1SA N1SB C3SB -50(4) . . . . ?
C1SA N1SA N1SB C3SB 165(3) . . . . ?
C2SA N1SA N1SB C3SB -15(4) . . . . ?
C3SA N1SA N1SB C3SB -4.9(18) . . . . ?
C1SB N1SA N1SB C3SB 158(4) . . . . ?
C2SB N1SA N1SB C1SA 144(2) . . . . ?
C2SA N1SA N1SB C1SA 179.4(18) . . . . ?
C3SA N1SA N1SB C1SA -170(3) . . . . ?
C1SB N1SA N1SB C1SA -7.9(16) . . . . ?
O1SA C1SA N1SB C3SA 157(9) . . . . ?
N1SA C1SA N1SB C3SA -23(8) . . . . ?
C1SB C1SA N1SB C3SA 148(10) . . . . ?
C2SB C1SA N1SB C3SA -41(9) . . . . ?
O1SA C1SA N1SB N1SA 179.9(11) . . . . ?
C1SB C1SA N1SB N1SA 171.0(19) . . . . ?
C2SB C1SA N1SB N1SA -18.3(13) . . . . ?
O1SA C1SA N1SB C1SB 8.9(11) . . . . ?
N1SA C1SA N1SB C1SB -171.0(19) . . . . ?
C2SB C1SA N1SB C1SB 171(2) . . . . ?
O1SA C1SA N1SB C2SB -161.8(14) . . . . ?
N1SA C1SA N1SB C2SB 18.3(13) . . . . ?
C1SB C1SA N1SB C2SB -171(2) . . . . ?
O1SA C1SA N1SB C3SB 88(10) . . . . ?
N1SA C1SA N1SB C3SB -92(10) . . . . ?
C1SB C1SA N1SB C3SB 79(11) . . . . ?
C2SB C1SA N1SB C3SB -110(11) . . . . ?
C1SA O1SA C1SB N1SB 14.6(18) . . . . ?
Y1 O1SA C1SB N1SB 177.8(12) . . . . ?
Y1 O1SA C1SB C1SA 163.2(10) . . . . ?
C1SA O1SA C1SB C3SA 12.1(16) . . . . ?
Y1 O1SA C1SB C3SA 175.3(7) . . . . ?
C1SA O1SA C1SB N1SA 4.5(5) . . . . ?
Y1 O1SA C1SB N1SA 167.8(6) . . . . ?
C3SA N1SB C1SB O1SA -172(4) . . . . ?
N1SA N1SB C1SB O1SA -17(3) . . . . ?
C2SB N1SB C1SB O1SA 0(4) . . . . ?
C3SB N1SB C1SB O1SA -179.5(16) . . . . ?
C1SA N1SB C1SB O1SA -10.9(14) . . . . ?
C3SA N1SB C1SB C1SA -161(5) . . . . ?
N1SA N1SB C1SB C1SA -6.4(13) . . . . ?
C2SB N1SB C1SB C1SA 11(2) . . . . ?
C3SB N1SB C1SB C1SA -168.7(18) . . . . ?
N1SA N1SB C1SB C3SA 155(6) . . . . ?
C2SB N1SB C1SB C3SA 172(7) . . . . ?
C3SB N1SB C1SB C3SA -8(4) . . . . ?
C1SA N1SB C1SB C3SA 161(5) . . . . ?
C3SA N1SB C1SB N1SA -155(6) . . . . ?
C2SB N1SB C1SB N1SA 17.5(18) . . . . ?
C3SB N1SB C1SB N1SA -162(3) . . . . ?
C1SA N1SB C1SB N1SA 6.4(13) . . . . ?
N1SA C1SA C1SB O1SA 173.4(8) . . . . ?
N1SB C1SA C1SB O1SA 168.0(15) . . . . ?
C2SB C1SA C1SB O1SA 161.4(11) . . . . ?
O1SA C1SA C1SB N1SB -168.0(15) . . . . ?
N1SA C1SA C1SB N1SB 5.4(11) . . . . ?
C2SB C1SA C1SB N1SB -6.6(14) . . . . ?
O1SA C1SA C1SB C3SA -171.8(11) . . . . ?
N1SA C1SA C1SB C3SA 1.6(6) . . . . ?
N1SB C1SA C1SB C3SA -3.9(11) . . . . ?
C2SB C1SA C1SB C3SA -10.4(10) . . . . ?
O1SA C1SA C1SB N1SA -173.4(8) . . . . ?
N1SB C1SA C1SB N1SA -5.4(11) . . . . ?
C2SB C1SA C1SB N1SA -12.0(9) . . . . ?
N1SB C3SA C1SB O1SA 10(5) . . . . ?
C3SB C3SA C1SB O1SA 178(2) . . . . ?
N1SA C3SA C1SB O1SA -10.4(16) . . . . ?
C2SB C3SA C1SB O1SA 4(2) . . . . ?
C3SB C3SA C1SB N1SB 168(5) . . . . ?
N1SA C3SA C1SB N1SB -20(5) . . . . ?
C2SB C3SA C1SB N1SB -6(5) . . . . ?
N1SB C3SA C1SB C1SA 19(5) . . . . ?
C3SB C3SA C1SB C1SA -172.8(16) . . . . ?
N1SA C3SA C1SB C1SA -1.5(5) . . . . ?
C2SB C3SA C1SB C1SA 13.0(14) . . . . ?
N1SB C3SA C1SB N1SA 20(5) . . . . ?
C3SB C3SA C1SB N1SA -171.3(16) . . . . ?
C2SB C3SA C1SB N1SA 14.4(12) . . . . ?
C2SB N1SA C1SB O1SA 125(3) . . . . ?
N1SB N1SA C1SB O1SA 166(2) . . . . ?
C1SA N1SA C1SB O1SA -4.9(6) . . . . ?
C3SA N1SA C1SB O1SA 173.0(11) . . . . ?
C2SB N1SA C1SB N1SB -41(3) . . . . ?
C1SA N1SA C1SB N1SB -170.9(19) . . . . ?
C3SA N1SA C1SB N1SB 6.9(18) . . . . ?
C2SB N1SA C1SB C1SA 130(3) . . . . ?
N1SB N1SA C1SB C1SA 170.9(19) . . . . ?
C3SA N1SA C1SB C1SA 177.8(8) . . . . ?
C2SB N1SA C1SB C3SA -48(3) . . . . ?
N1SB N1SA C1SB C3SA -6.9(18) . . . . ?
C1SA N1SA C1SB C3SA -177.8(8) . . . . ?
N1SB N1SA C2SB C2SA 149.6(19) . . . . ?
C1SA N1SA C2SB C2SA -92(3) . . . . ?
C3SA N1SA C2SB C2SA 135(2) . . . . ?
C1SB N1SA C2SB C2SA 176.0(9) . . . . ?
C1SA N1SA C2SB N1SB 118(3) . . . . ?
C2SA N1SA C2SB N1SB -149.6(19) . . . . ?
C3SA N1SA C2SB N1SB -14.6(12) . . . . ?
C1SB N1SA C2SB N1SB 26(2) . . . . ?
N1SB N1SA C2SB C3SA 14.6(11) . . . . ?
C1SA N1SA C2SB C3SA 133(3) . . . . ?
C2SA N1SA C2SB C3SA -135(2) . . . . ?
C1SB N1SA C2SB C3SA 41(2) . . . . ?
N1SB N1SA C2SB C1SA -118(3) . . . . ?
C2SA N1SA C2SB C1SA 92(3) . . . . ?
C3SA N1SA C2SB C1SA -133(3) . . . . ?
C1SB N1SA C2SB C1SA -92(3) . . . . ?
N1SA C2SA C2SB N1SB 37(3) . . . . ?
N1SA C2SA C2SB C3SA 67(4) . . . . ?
N1SA C2SA C2SB C1SA -26.9(17) . . . . ?
C3SA N1SB C2SB N1SA 139(4) . . . . ?
C1SB N1SB C2SB N1SA -36(3) . . . . ?
C3SB N1SB C2SB N1SA 144(2) . . . . ?
C1SA N1SB C2SB N1SA -25.6(16) . . . . ?
C3SA N1SB C2SB C2SA 88(5) . . . . ?
N1SA N1SB C2SB C2SA -51(4) . . . . ?
C1SB N1SB C2SB C2SA -87(5) . . . . ?
C3SB N1SB C2SB C2SA 93(5) . . . . ?
C1SA N1SB C2SB C2SA -76(4) . . . . ?
N1SA N1SB C2SB C3SA -139(4) . . . . ?
C1SB N1SB C2SB C3SA -175(4) . . . . ?
C3SB N1SB C2SB C3SA 4.9(18) . . . . ?
C1SA N1SB C2SB C3SA -165(3) . . . . ?
C3SA N1SB C2SB C1SA 165(3) . . . . ?
N1SA N1SB C2SB C1SA 25.6(16) . . . . ?
C1SB N1SB C2SB C1SA -10(2) . . . . ?
C3SB N1SB C2SB C1SA 169.7(18) . . . . ?
N1SB C3SA C2SB N1SA -33(3) . . . . ?
C3SB C3SA C2SB N1SA 159(3) . . . . ?
C1SB C3SA C2SB N1SA -30(2) . . . . ?
N1SB C3SA C2SB C2SA -114(5) . . . . ?
C3SB C3SA C2SB C2SA 77(6) . . . . ?
N1SA C3SA C2SB C2SA -81(5) . . . . ?
C1SB C3SA C2SB C2SA -111(4) . . . . ?
C3SB C3SA C2SB N1SB -168(4) . . . . ?
N1SA C3SA C2SB N1SB 33(3) . . . . ?
C1SB C3SA C2SB N1SB 3(3) . . . . ?
N1SB C3SA C2SB C1SA -14(3) . . . . ?
C3SB C3SA C2SB C1SA 178(3) . . . . ?
N1SA C3SA C2SB C1SA 19.1(12) . . . . ?
C1SB C3SA C2SB C1SA -10.9(11) . . . . ?
N1SA C3SA C3SB N1SB -150(11) . . . . ?
C2SB C3SA C3SB N1SB 160(7) . . . . ?
C1SB C3SA C3SB N1SB -10(5) . . . . ?
N1SA N1SB C3SB C3SA 12(4) . . . . ?
C1SB N1SB C3SB C3SA 167(7) . . . . ?
C2SB N1SB C3SB C3SA -13(5) . . . . ?
C1SA N1SB C3SB C3SA 93(11) . . . . ?
Y1 O2A C1A O1A -2.1(4) 2_767 . . . ?
Y1 O2A C1A C2A 178.2(2) 2_767 . . . ?
Y1 O1A C1A O2A -155.0(9) . . . . ?
Y1 O1A C1A O2A 1.8(3) 2_767 . . . ?
Y1 O1A C1A C2A 24.6(12) . . . . ?
Y1 O1A C1A C2A -178.6(3) 2_767 . . . ?
Y1 O1A C1A Y1 -156.8(10) . . . 2_767 ?
O2A C1A C2A C3A 27.3(5) . . . . ?
O1A C1A C2A C3A -152.3(3) . . . . ?
C1A C2A C3A C4A 176.4(3) . . . . ?
C2A C3A C4A C5A -167.0(4) . . . . ?
C3A C4A C5A C6A 176.7(3) . . . . ?
Y1 O3A C6A O4A 3.3(3) 2_666 . . . ?
Y1 O3A C6A C5A -174.2(3) 2_666 . . . ?
Y1 O4A C6A O3A 130.0(3) 1_554 . . . ?
Y1 O4A C6A O3A -3.4(3) 2_666 . . . ?
Y1 O4A C6A C5A -52.4(5) 1_554 . . . ?
Y1 O4A C6A C5A 174.1(3) 2_666 . . . ?
Y1 O4A C6A Y1 133.4(3) 1_554 . . 2_666 ?
C4A C5A C6A O3A 29.2(5) . . . . ?
C4A C5A C6A O4A -148.3(4) . . . . ?
Y1 O2B C1B O1B -9.5(5) 2_767 . . . ?
Y1 O2B C1B C2B 170.5(2) 2_767 . . . ?
Y1 O1B C1B O2B 40.5(5) . . . . ?
Y1 O1B C1B C2B -139.5(3) . . . . ?
O2B C1B C2B C3B 1.4(5) . . . . ?
O1B C1B C2B C3B -178.6(3) . . . . ?
C1B C2B C3B C3B -176.9(4) . . . 2_756 ?

_refine_diff_density_max         1.254
_refine_diff_density_min         -2.627
_refine_diff_density_rms         0.169



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2112098'
loop_
_audit_author_name
_audit_author_address
'Jiwon Park'
;Pohang University of Science and Technology
South Korea
;
_audit_update_record             
;
2021-12-10 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_3                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.918 Why?  
RESPONSE: This is due to the weakly diffracting crystal quality which is very 
thin. Although we have tried several times to collect better quality 
crystal for the single crystal X-ray diffraction experiment, we are 
unsuccessful each time.
;
_vrf_PLAT430_3                   
;
PROBLEM: Short Inter D...A Contact  O1SA     ..O1W      .       2.71 Ang.  
RESPONSE: DMF molecules in the pore are close to adjacent H2O molecules linked 
to Y atoms.
;
# end Validation Reply Form

_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            'C15 H24 N2 O10 Y'
_chemical_formula_weight         481.27

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 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.2915 3.4598 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.6210(19)
_cell_length_b                   9.918(2)
_cell_length_c                   11.149(2)
_cell_angle_alpha                77.87(3)
_cell_angle_beta                 80.29(3)
_cell_angle_gamma                79.96(3)
_cell_volume                     1014.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11551
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             494
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.844
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9089
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.858
_diffrn_reflns_theta_max         32.990
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.696
_diffrn_measured_fraction_theta_full 0.918
_diffrn_reflns_Laue_measured_fraction_max 0.696
_diffrn_reflns_Laue_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.696
_diffrn_reflns_point_group_measured_fraction_full 0.918
_reflns_number_total             5568
_reflns_number_gt                4874
_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       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.1453P)²+0.3276P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.110(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5568
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.2113
_refine_ls_wR_factor_gt          0.2031
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.168
_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
Y1 Y 0.24380(3) 0.50090(3) 0.50978(3) 0.03043(17) Uani 1 1 d . . . . .
O1A O 0.3851(3) 0.6373(3) 0.5503(3) 0.0381(6) Uani 1 1 d . . . . .
O2A O 0.6009(3) 0.6961(3) 0.5418(3) 0.0384(6) Uani 1 1 d . . . . .
O3A O -0.1230(3) 1.2818(3) 0.5765(3) 0.0400(7) Uani 1 1 d . . . . .
O4A O 0.0906(3) 1.3435(3) 0.5675(3) 0.0365(6) Uani 1 1 d . . . . .
C1A C 0.4667(4) 0.7211(4) 0.5584(3) 0.0317(7) Uani 1 1 d . . . . .
C2A C 0.4041(4) 0.8608(4) 0.5857(4) 0.0354(8) Uani 1 1 d . . . . .
H2A H 0.466247 0.918867 0.599695 0.043 Uiso 1 1 calc R U . . .
C3A C 0.2639(4) 0.9096(4) 0.5918(4) 0.0335(8) Uani 1 1 d . . . . .
H3A H 0.199455 0.846931 0.592267 0.040 Uiso 1 1 calc R U . . .
C4A C 0.2072(4) 1.0532(4) 0.5977(4) 0.0351(8) Uani 1 1 d . . . . .
H4A H 0.270490 1.114268 0.603930 0.042 Uiso 1 1 calc R U . . .
C5A C 0.0691(4) 1.1037(4) 0.5948(4) 0.0355(8) Uani 1 1 d . . . . .
H5A H 0.004487 1.038787 0.603509 0.043 Uiso 1 1 calc R U . . .
C6A C 0.0097(4) 1.2543(4) 0.5790(3) 0.0326(8) Uani 1 1 d . . . . .
O1B O 0.1914(3) 0.4711(3) 0.3113(3) 0.0378(6) Uani 1 1 d . . . . .
O2B O 0.3808(3) 0.5712(3) 0.3058(3) 0.0371(6) Uani 1 1 d . . . . .
C1B C 0.3031(4) 0.5182(5) 0.2528(4) 0.0375(8) Uani 1 1 d . . . . .
C2B C 0.3438(5) 0.5039(5) 0.1209(4) 0.0416(9) Uani 1 1 d . . . . .
H2B H 0.273982 0.487450 0.076772 0.050 Uiso 1 1 calc R U . . .
C3B C 0.4780(5) 0.5137(5) 0.0620(4) 0.0404(9) Uani 1 1 d . . . . .
H3B H 0.544981 0.539448 0.103518 0.049 Uiso 1 1 calc R U . . .
O1W O 0.3401(3) 0.3891(3) 0.6979(3) 0.0427(7) Uani 1 1 d . . . . .
O2W O 0.0798(3) 0.5853(4) 0.6737(3) 0.0467(8) Uani 1 1 d . . . . .
O1SA O 0.4034(5) 0.1213(5) 0.8121(4) 0.0634(10) Uani 1 1 d . . . . .
C1SA C 0.5285(7) 0.0840(6) 0.7677(5) 0.0542(12) Uani 1 1 d . . . . .
H1SA H 0.574347 0.149640 0.705888 0.065 Uiso 1 1 calc R U . . .
N1SA N 0.6027(5) -0.0411(5) 0.8006(4) 0.0529(10) Uani 1 1 d . . . . .
C2SA C 0.5377(8) -0.1452(7) 0.8942(7) 0.0727(18) Uani 1 1 d . . . . .
H2SA H 0.523326 -0.221125 0.855859 0.109 Uiso 1 1 calc R U . . .
H2SB H 0.445521 -0.102655 0.932066 0.109 Uiso 1 1 calc R U . . .
H2SC H 0.600191 -0.182239 0.958018 0.109 Uiso 1 1 calc R U . . .
C3SA C 0.7398(7) -0.0868(8) 0.7351(6) 0.0715(17) Uani 1 1 d . . . . .
H3SA H 0.730457 -0.159177 0.690262 0.107 Uiso 1 1 calc R U . . .
H3SB H 0.807658 -0.124761 0.794367 0.107 Uiso 1 1 calc R U . . .
H3SC H 0.774369 -0.007641 0.676050 0.107 Uiso 1 1 calc R U . . .
O1SB O 0.093(3) 0.666(6) 0.879(2) 0.137(13) Uani 0.62(6) 1 d . . P A 1
O1SC O 0.055(2) 0.751(3) 0.845(2) 0.069(8) Uani 0.38(6) 1 d . . P A 2
C1SB C 0.1272(9) 0.7759(13) 0.9142(7) 0.099(3) Uani 1 1 d . . . . .
H1SB H 0.184531 0.838335 0.859918 0.149 Uiso 0.62(6) 1 calc R U P A 1
H1SC H 0.224562 0.784142 0.885107 0.149 Uiso 0.38(6) 1 calc R U P A 2
N1SB N 0.0752(6) 0.7928(7) 1.0307(5) 0.0767(17) Uani 1 1 d . . . . .
C2SB C -0.0441(10) 0.7328(11) 1.1026(7) 0.100(3) Uani 1 1 d . . . . .
H2SD H -0.123778 0.806884 1.115889 0.150 Uiso 1 1 calc R U . . .
H2SE H -0.017824 0.681837 1.182803 0.150 Uiso 1 1 calc R U . . .
H2SF H -0.072494 0.668562 1.058509 0.150 Uiso 1 1 calc R U . . .
C3SB C 0.1424(9) 0.8777(9) 1.0902(7) 0.084(2) Uani 1 1 d . . . . .
H3SD H 0.210682 0.926927 1.028669 0.125 Uiso 1 1 calc R U . . .
H3SE H 0.192238 0.817457 1.156036 0.125 Uiso 1 1 calc R U . . .
H3SF H 0.069176 0.945633 1.125881 0.125 Uiso 1 1 calc R 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
Y1 O1A 2.234(3) . ?
Y1 O4A 2.254(3) 1_545 ?
Y1 O2A 2.355(3) 2_666 ?
Y1 O3A 2.357(3) 2_576 ?
Y1 O2W 2.396(3) . ?
Y1 O1W 2.410(3) . ?
Y1 O1B 2.437(3) . ?
Y1 O2B 2.457(3) . ?
Y1 C1B 2.800(4) . ?
O1A C1A 1.263(5) . ?
O2A C1A 1.261(5) . ?
O3A C6A 1.262(5) . ?
O4A C6A 1.251(5) . ?
C1A C2A 1.482(5) . ?
C2A C3A 1.348(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.444(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.339(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.488(5) . ?
C5A H5A 0.9500 . ?
O1B C1B 1.269(5) . ?
O2B C1B 1.265(5) . ?
C1B C2B 1.487(6) . ?
C2B C3B 1.356(6) . ?
C2B H2B 0.9500 . ?
C3B C3B 1.444(8) 2_665 ?
C3B H3B 0.9500 . ?
O1SA C1SA 1.246(7) . ?
C1SA N1SA 1.331(7) . ?
C1SA H1SA 0.9500 . ?
N1SA C3SA 1.444(8) . ?
N1SA C2SA 1.449(8) . ?
C2SA H2SA 0.9800 . ?
C2SA H2SB 0.9800 . ?
C2SA H2SC 0.9800 . ?
C3SA H3SA 0.9800 . ?
C3SA H3SB 0.9800 . ?
C3SA H3SC 0.9800 . ?
O1SB C1SB 1.33(4) . ?
O1SC C1SB 1.20(2) . ?
C1SB N1SB 1.345(8) . ?
C1SB H1SB 0.9500 . ?
C1SB H1SC 0.9500 . ?
N1SB C2SB 1.429(11) . ?
N1SB C3SB 1.461(9) . ?
C2SB H2SD 0.9800 . ?
C2SB H2SE 0.9800 . ?
C2SB H2SF 0.9800 . ?
C3SB H3SD 0.9800 . ?
C3SB H3SE 0.9800 . ?
C3SB H3SF 0.9800 . ?

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
O1A Y1 O4A 152.64(12) . 1_545 ?
O1A Y1 O2A 104.88(11) . 2_666 ?
O4A Y1 O2A 81.29(11) 1_545 2_666 ?
O1A Y1 O3A 81.70(11) . 2_576 ?
O4A Y1 O3A 109.67(11) 1_545 2_576 ?
O2A Y1 O3A 143.00(12) 2_666 2_576 ?
O1A Y1 O2W 84.24(12) . . ?
O4A Y1 O2W 76.10(11) 1_545 . ?
O2A Y1 O2W 143.36(12) 2_666 . ?
O3A Y1 O2W 72.75(12) 2_576 . ?
O1A Y1 O1W 71.52(12) . . ?
O4A Y1 O1W 84.83(12) 1_545 . ?
O2A Y1 O1W 75.17(11) 2_666 . ?
O3A Y1 O1W 139.21(11) 2_576 . ?
O2W Y1 O1W 74.41(12) . . ?
O1A Y1 O1B 129.69(11) . . ?
O4A Y1 O1B 77.66(11) 1_545 . ?
O2A Y1 O1B 73.53(11) 2_666 . ?
O3A Y1 O1B 74.63(11) 2_576 . ?
O2W Y1 O1B 127.52(11) . . ?
O1W Y1 O1B 146.01(11) . . ?
O1A Y1 O2B 77.57(11) . . ?
O4A Y1 O2B 128.96(11) 1_545 . ?
O2A Y1 O2B 71.92(11) 2_666 . ?
O3A Y1 O2B 74.23(11) 2_576 . ?
O2W Y1 O2B 144.15(12) . . ?
O1W Y1 O2B 126.42(11) . . ?
O1B Y1 O2B 53.63(10) . . ?
O1A Y1 C1B 104.10(13) . . ?
O4A Y1 C1B 102.96(13) 1_545 . ?
O2A Y1 C1B 68.71(12) 2_666 . ?
O3A Y1 C1B 74.35(12) 2_576 . ?
O2W Y1 C1B 144.42(12) . . ?
O1W Y1 C1B 141.16(11) . . ?
O1B Y1 C1B 26.91(11) . . ?
O2B Y1 C1B 26.84(12) . . ?
C1A O1A Y1 172.6(3) . . ?
C1A O2A Y1 131.0(3) . 2_666 ?
C6A O3A Y1 125.1(3) . 2_576 ?
C6A O4A Y1 169.5(3) . 1_565 ?
O2A C1A O1A 124.5(3) . . ?
O2A C1A C2A 116.1(4) . . ?
O1A C1A C2A 119.4(3) . . ?
C3A C2A C1A 123.5(4) . . ?
C3A C2A H2A 118.3 . . ?
C1A C2A H2A 118.3 . . ?
C2A C3A C4A 122.8(4) . . ?
C2A C3A H3A 118.6 . . ?
C4A C3A H3A 118.6 . . ?
C5A C4A C3A 122.6(4) . . ?
C5A C4A H4A 118.7 . . ?
C3A C4A H4A 118.7 . . ?
C4A C5A C6A 124.6(4) . . ?
C4A C5A H5A 117.7 . . ?
C6A C5A H5A 117.7 . . ?
O4A C6A O3A 124.6(4) . . ?
O4A C6A C5A 120.0(3) . . ?
O3A C6A C5A 115.3(4) . . ?
C1B O1B Y1 92.7(2) . . ?
C1B O2B Y1 91.8(2) . . ?
O2B C1B O1B 121.3(4) . . ?
O2B C1B C2B 120.7(4) . . ?
O1B C1B C2B 118.0(4) . . ?
O2B C1B Y1 61.3(2) . . ?
O1B C1B Y1 60.4(2) . . ?
C2B C1B Y1 171.0(3) . . ?
C3B C2B C1B 121.6(4) . . ?
C3B C2B H2B 119.2 . . ?
C1B C2B H2B 119.2 . . ?
C2B C3B C3B 121.9(5) . 2_665 ?
C2B C3B H3B 119.0 . . ?
C3B C3B H3B 119.0 2_665 . ?
O1SA C1SA N1SA 124.8(5) . . ?
O1SA C1SA H1SA 117.6 . . ?
N1SA C1SA H1SA 117.6 . . ?
C1SA N1SA C3SA 122.9(5) . . ?
C1SA N1SA C2SA 119.8(5) . . ?
C3SA N1SA C2SA 116.7(5) . . ?
N1SA C2SA H2SA 109.5 . . ?
N1SA C2SA H2SB 109.5 . . ?
H2SA C2SA H2SB 109.5 . . ?
N1SA C2SA H2SC 109.5 . . ?
H2SA C2SA H2SC 109.5 . . ?
H2SB C2SA H2SC 109.5 . . ?
N1SA C3SA H3SA 109.5 . . ?
N1SA C3SA H3SB 109.5 . . ?
H3SA C3SA H3SB 109.5 . . ?
N1SA C3SA H3SC 109.5 . . ?
H3SA C3SA H3SC 109.5 . . ?
H3SB C3SA H3SC 109.5 . . ?
O1SC C1SB N1SB 122.7(11) . . ?
O1SB C1SB N1SB 116.0(12) . . ?
O1SB C1SB H1SB 122.0 . . ?
N1SB C1SB H1SB 122.0 . . ?
O1SC C1SB H1SC 118.6 . . ?
N1SB C1SB H1SC 118.6 . . ?
C1SB N1SB C2SB 124.2(7) . . ?
C1SB N1SB C3SB 119.4(7) . . ?
C2SB N1SB C3SB 116.4(6) . . ?
N1SB C2SB H2SD 109.5 . . ?
N1SB C2SB H2SE 109.5 . . ?
H2SD C2SB H2SE 109.5 . . ?
N1SB C2SB H2SF 109.5 . . ?
H2SD C2SB H2SF 109.5 . . ?
H2SE C2SB H2SF 109.5 . . ?
N1SB C3SB H3SD 109.5 . . ?
N1SB C3SB H3SE 109.5 . . ?
H3SD C3SB H3SE 109.5 . . ?
N1SB C3SB H3SF 109.5 . . ?
H3SD C3SB H3SF 109.5 . . ?
H3SE C3SB H3SF 109.5 . . ?

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
Y1 O2A C1A O1A 0.5(6) 2_666 . . . ?
Y1 O2A C1A C2A -177.8(3) 2_666 . . . ?
O2A C1A C2A C3A 172.2(4) . . . . ?
O1A C1A C2A C3A -6.2(6) . . . . ?
C1A C2A C3A C4A -169.3(4) . . . . ?
C2A C3A C4A C5A 175.1(4) . . . . ?
C3A C4A C5A C6A -169.0(4) . . . . ?
Y1 O4A C6A O3A -95.3(14) 1_565 . . . ?
Y1 O4A C6A C5A 83.6(15) 1_565 . . . ?
Y1 O3A C6A O4A 20.1(5) 2_576 . . . ?
Y1 O3A C6A C5A -158.8(3) 2_576 . . . ?
C4A C5A C6A O4A -0.1(6) . . . . ?
C4A C5A C6A O3A 178.9(4) . . . . ?
Y1 O2B C1B O1B 7.5(4) . . . . ?
Y1 O2B C1B C2B -169.9(4) . . . . ?
Y1 O1B C1B O2B -7.5(4) . . . . ?
Y1 O1B C1B C2B 170.0(3) . . . . ?
O2B C1B C2B C3B 16.5(7) . . . . ?
O1B C1B C2B C3B -161.0(4) . . . . ?
C1B C2B C3B C3B 173.7(5) . . . 2_665 ?
O1SA C1SA N1SA C3SA 171.0(6) . . . . ?
O1SA C1SA N1SA C2SA 0.2(9) . . . . ?
O1SC C1SB N1SB C2SB 26(3) . . . . ?
O1SB C1SB N1SB C2SB -20(3) . . . . ?
O1SC C1SB N1SB C3SB -154(2) . . . . ?
O1SB C1SB N1SB C3SB 160(3) . . . . ?

_refine_diff_density_max         2.230
_refine_diff_density_min         -1.993
_refine_diff_density_rms         0.178



####################################################################### 
# 
# 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_Yfum_H2O
_database_code_depnum_ccdc_archive 'CCDC 2112101'
loop_
_audit_author_name
_audit_author_address
'Jiwon Park'
;Pohang University of Science and Technology
South Korea
;
_audit_update_record             
;
2021-12-10 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_Yfum_H2O            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.905 Why?  
RESPONSE: This is due to the weakly diffracting crystal quality which is very 
small. Although we have tried several times to collect better quality 
crystal for the single crystal X-ray diffraction experiment, we are 
unsuccessful each time. 
;
_vrf_PLAT412_Yfum_H2O            
;
PROBLEM: Short Intra XH3 .. XHn     H1SB     ..H3SD     .       1.67 Ang.  
RESPONSE: Partial occupancy of the water molecules is located very close to 
the DMF molecule, therefore the DMF molecules become distorted 
that the two hydrogens make closer.
;
_vrf_PLAT043_Yfum_H2O            
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      18.14 Check 
RESPONSE: It was not possible to precisely refine the water H-atom position 
based on the general riding model, so the structure was refined 
without allowing water H-atoms. However, the missing H atoms 
are included in the formula, formula weight in the CIF. That's the 
reason for the difference between calculated and reported Mol. 
Weight. 
;
_vrf_PLAT213_Yfum_H2O            
;
PROBLEM: Atom Y1              has ADP max/min Ratio .....        4.2 prolat
RESPONSE: This is due to the possible partial disorder. However, no disorder 
was able to model.
;
_vrf_PLAT250_Yfum_H2O            
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.5 Note  
RESPONSE: This is due to the possible partial disorder. However, no disorder 
was able to model.
;
_vrf_PLAT911_Yfum_H2O            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        473 Report
RESPONSE: Incomplete coverage of diffraction pattern for all scans and some 
data rejected because of poor intensity during integration and 
scaling. Some reflections can be blocked by the beam stop.
;
# end Validation Reply Form

_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            'C18 H29 N2 O18.50 Y2'
_chemical_formula_weight         747.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0019 '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 0.0076 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0130 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -3.0119 0.5663 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   8.5200(17)
_cell_length_b                   10.069(2)
_cell_length_c                   16.751(3)
_cell_angle_alpha                81.28(3)
_cell_angle_beta                 79.95(3)
_cell_angle_gamma                79.63(3)
_cell_volume                     1381.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14372
_cell_measurement_theta_min      0.430
_cell_measurement_theta_max      29.566

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_F_000             754
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.003
_exptl_absorpt_coefficient_mu    0.878
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.750
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10423
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.313
_diffrn_reflns_theta_max         29.585
_diffrn_reflns_theta_full        26.744
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measured_fraction_theta_full 0.905
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_point_group_measured_fraction_full 0.905
_reflns_number_total             5825
_reflns_number_gt                4545
_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       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.1587P)²+2.2502P] 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         5825
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.2438
_refine_ls_wR_factor_gt          0.2312
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_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 -0.11499(5) 0.35472(3) 0.11931(2) 0.0137(2) Uani 1 1 d . . . . .
Y2 Y 0.61216(5) 0.14632(3) 0.38479(2) 0.0139(2) Uani 1 1 d . . . . .
O1A O -0.2083(4) 0.5997(3) 0.1120(2) 0.0191(7) Uani 1 1 d . . . . .
O2A O -0.1444(4) 0.4991(3) 0.2312(2) 0.0212(7) Uani 1 1 d . . . . .
O3A O -0.3432(4) 0.9966(3) 0.2747(2) 0.0209(7) Uani 1 1 d . . . . .
O4A O -0.2732(4) 0.9039(3) 0.3940(2) 0.0197(7) Uani 1 1 d . . . . .
C1A C -0.1911(6) 0.6041(4) 0.1849(3) 0.0187(9) Uani 1 1 d . . . . .
C2A C -0.2329(6) 0.7401(4) 0.2155(3) 0.0214(10) Uani 1 1 d . . . . .
H2A H -0.251471 0.818546 0.176894 0.026 Uiso 1 1 calc R U . . .
C3A C -0.2454(6) 0.7575(4) 0.2931(3) 0.0221(10) Uani 1 1 d . . . . .
H3A H -0.224652 0.679981 0.331982 0.026 Uiso 1 1 calc R U . . .
C4A C -0.2911(6) 0.8952(4) 0.3220(3) 0.0191(9) Uani 1 1 d . . . . .
O1B O 0.1067(5) 0.4542(3) 0.0771(2) 0.0199(7) Uani 1 1 d . . . . .
O2B O 0.2565(4) 0.5894(3) -0.0093(2) 0.0180(7) Uani 1 1 d . . . . .
O3B O 0.4617(4) 0.2657(3) 0.2883(2) 0.0202(7) Uani 1 1 d . . . . .
O4B O 0.6345(4) 0.3549(3) 0.1889(2) 0.0190(7) Uani 1 1 d . . . . .
C1B C 0.2345(6) 0.5052(4) 0.0534(3) 0.0156(9) Uani 1 1 d . . . . .
C2B C 0.3700(6) 0.4629(5) 0.1015(3) 0.0195(10) Uani 1 1 d . . . . .
H2B H 0.468467 0.497087 0.082073 0.023 Uiso 1 1 calc R U . . .
C3B C 0.3580(6) 0.3785(4) 0.1710(3) 0.0182(10) Uani 1 1 d . . . . .
H3B H 0.257940 0.347378 0.191218 0.022 Uiso 1 1 calc R U . . .
C4B C 0.4956(6) 0.3306(4) 0.2186(3) 0.0164(9) Uani 1 1 d . . . . .
O1C O 0.8630(5) 0.1511(3) 0.3143(2) 0.0204(7) Uani 1 1 d . . . . .
O2C O 1.0391(4) 0.2317(3) 0.2131(2) 0.0201(7) Uani 1 1 d . . . . .
O3C O 1.2490(4) -0.1074(3) 0.5051(2) 0.0182(7) Uani 1 1 d . . . . .
O4C O 1.3992(5) 0.0300(3) 0.4205(2) 0.0210(8) Uani 1 1 d . . . . .
C1C C 1.0039(6) 0.1693(4) 0.2838(3) 0.0160(9) Uani 1 1 d . . . . .
C2C C 1.1411(6) 0.1179(4) 0.3305(3) 0.0186(10) Uani 1 1 d . . . . .
H2C H 1.239756 0.151995 0.311765 0.022 Uiso 1 1 calc R U . . .
C3C C 1.1327(6) 0.0266(4) 0.3970(3) 0.0199(10) Uani 1 1 d . . . . .
H3C H 1.035558 -0.009954 0.415354 0.024 Uiso 1 1 calc R U . . .
C4C C 1.2708(6) -0.0198(4) 0.4434(3) 0.0165(9) Uani 1 1 d . . . . .
O1 O -0.1777(5) 0.1254(3) 0.1271(2) 0.0227(8) Uani 1 1 d . . . . .
O2 O 0.0583(5) 0.2328(3) 0.0148(2) 0.0221(7) Uani 1 1 d . . . . .
O3 O 0.4240(5) 0.2614(3) 0.4838(2) 0.0242(8) Uani 1 1 d . . . . .
O4 O 0.6614(5) 0.3770(3) 0.3759(2) 0.0227(8) Uani 1 1 d . . . . .
O1SA O 0.2776(5) 0.5265(3) 0.4924(2) 0.0378(9) Uani 1 1 d . . . . .
C1SA C 0.2860(8) 0.6073(5) 0.4291(4) 0.0328(13) Uani 1 1 d . . . . .
H1SA H 0.344611 0.680265 0.425709 0.039 Uiso 1 1 calc R U . . .
N1SA N 0.2183(7) 0.5973(4) 0.3663(3) 0.0408(13) Uani 1 1 d . . . . .
C2SA C 0.1259(7) 0.4886(6) 0.3674(4) 0.0398(15) Uani 1 1 d . . . . .
H2SA H 0.059728 0.511778 0.323386 0.060 Uiso 1 1 calc R U . . .
H2SB H 0.055684 0.477295 0.420109 0.060 Uiso 1 1 calc R U . . .
H2SC H 0.199921 0.403538 0.359364 0.060 Uiso 1 1 calc R U . . .
C3SA C 0.2368(11) 0.6955(6) 0.2907(4) 0.069(2) Uani 1 1 d . . . . .
H3SA H 0.299212 0.647781 0.245696 0.103 Uiso 1 1 calc R U . . .
H3SB H 0.293375 0.767154 0.299785 0.103 Uiso 1 1 calc R U . . .
H3SC H 0.129959 0.736184 0.276925 0.103 Uiso 1 1 calc R U . . .
O1SB O 0.0696(4) 0.9151(3) 0.0814(2) 0.0320(8) Uani 1 1 d . . . A 1
N1SB N 0.3345(6) 0.9118(5) 0.0934(4) 0.0423(13) Uani 1 1 d . . . A 1
C1SB C 0.2147(11) 0.8728(8) 0.0604(6) 0.063(2) Uani 1 1 d . . . A 1
H1SB H 0.244449 0.811709 0.020305 0.075 Uiso 1 1 calc R U . A 1
C2SB C 0.353(2) 0.9977(8) 0.1444(6) 0.148(7) Uani 1 1 d . . . A 1
H2SD H 0.268660 0.993816 0.192300 0.178 Uiso 1 1 calc R U . A 1
H2SE H 0.344095 1.090683 0.115937 0.178 Uiso 1 1 calc R U . A 1
H2SF H 0.459230 0.971120 0.161875 0.178 Uiso 1 1 calc R U . A 1
C3SB C 0.4706(17) 0.8275(8) 0.0600(6) 0.150(7) Uani 1 1 d . . . A 1
H3SD H 0.443200 0.784065 0.016891 0.225 Uiso 1 1 calc R U . A 1
H3SE H 0.508320 0.757467 0.102845 0.225 Uiso 1 1 calc R U . A 1
H3SF H 0.556148 0.881818 0.036907 0.225 Uiso 1 1 calc R U . A 1
O1W O 0.177(2) 0.9684(12) 0.1104(9) 0.107(5) Uani 0.5 1 d . . P B 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 O4B 2.246(4) 1_455 ?
Y1 O1B 2.252(4) . ?
Y1 O2C 2.295(3) 1_455 ?
Y1 O2B 2.320(3) 2_565 ?
Y1 O2 2.418(4) . ?
Y1 O1 2.442(3) . ?
Y1 O1A 2.443(3) . ?
Y1 O2A 2.494(3) . ?
Y1 C1A 2.816(4) . ?
Y2 O1C 2.258(4) . ?
Y2 O4C 2.280(4) 1_455 ?
Y2 O3B 2.298(3) . ?
Y2 O3C 2.309(3) 2_756 ?
Y2 O3 2.376(4) . ?
Y2 O4 2.412(3) . ?
Y2 O4A 2.453(3) 1_645 ?
Y2 O3A 2.492(3) 1_645 ?
Y2 C4A 2.816(4) 1_645 ?
O1A C1A 1.263(6) . ?
O2A C1A 1.259(5) . ?
O3A C4A 1.258(6) . ?
O4A C4A 1.258(6) . ?
C1A C2A 1.497(6) . ?
C2A C3A 1.321(8) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.501(6) . ?
C3A H3A 0.9500 . ?
O1B C1B 1.263(6) . ?
O2B C1B 1.255(6) . ?
O3B C4B 1.261(6) . ?
O4B C4B 1.253(6) . ?
C1B C2B 1.485(6) . ?
C2B C3B 1.334(7) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.500(6) . ?
C3B H3B 0.9500 . ?
O1C C1C 1.255(6) . ?
O2C C1C 1.268(6) . ?
O3C C4C 1.263(6) . ?
O4C C4C 1.260(6) . ?
C1C C2C 1.490(6) . ?
C2C C3C 1.332(6) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.489(6) . ?
C3C H3C 0.9500 . ?
O1SA C1SA 1.235(7) . ?
C1SA N1SA 1.309(7) . ?
C1SA H1SA 0.9500 . ?
N1SA C2SA 1.455(8) . ?
N1SA C3SA 1.487(8) . ?
C2SA H2SA 0.9800 . ?
C2SA H2SB 0.9800 . ?
C2SA H2SC 0.9800 . ?
C3SA H3SA 0.9800 . ?
C3SA H3SB 0.9800 . ?
C3SA H3SC 0.9800 . ?
O1SB C1SB 1.240(10) . ?
N1SB C2SB 1.350(9) . ?
N1SB C1SB 1.382(10) . ?
N1SB C3SB 1.393(11) . ?
C1SB H1SB 0.9500 . ?
C2SB H2SD 0.9800 . ?
C2SB H2SE 0.9800 . ?
C2SB H2SF 0.9800 . ?
C3SB H3SD 0.9800 . ?
C3SB H3SE 0.9800 . ?
C3SB H3SF 0.9800 . ?

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
O4B Y1 O1B 150.75(12) 1_455 . ?
O4B Y1 O2C 101.57(13) 1_455 1_455 ?
O1B Y1 O2C 82.54(13) . 1_455 ?
O4B Y1 O2B 81.72(13) 1_455 2_565 ?
O1B Y1 O2B 103.69(13) . 2_565 ?
O2C Y1 O2B 161.31(12) 1_455 2_565 ?
O4B Y1 O2 137.23(13) 1_455 . ?
O1B Y1 O2 71.23(13) . . ?
O2C Y1 O2 88.66(13) 1_455 . ?
O2B Y1 O2 77.04(12) 2_565 . ?
O4B Y1 O1 72.94(13) 1_455 . ?
O1B Y1 O1 135.46(13) . . ?
O2C Y1 O1 77.16(12) 1_455 . ?
O2B Y1 O1 86.42(12) 2_565 . ?
O2 Y1 O1 69.10(13) . . ?
O4B Y1 O1A 80.22(13) 1_455 . ?
O1B Y1 O1A 73.90(12) . . ?
O2C Y1 O1A 124.40(12) 1_455 . ?
O2B Y1 O1A 74.25(11) 2_565 . ?
O2 Y1 O1A 127.25(12) . . ?
O1 Y1 O1A 148.90(12) . . ?
O4B Y1 O2A 72.64(13) 1_455 . ?
O1B Y1 O2A 80.93(13) . . ?
O2C Y1 O2A 74.11(12) 1_455 . ?
O2B Y1 O2A 123.98(11) 2_565 . ?
O2 Y1 O2A 148.98(12) . . ?
O1 Y1 O2A 128.89(12) . . ?
O1A Y1 O2A 53.13(11) . . ?
O4B Y1 C1A 75.28(14) 1_455 . ?
O1B Y1 C1A 75.47(14) . . ?
O2C Y1 C1A 99.20(13) 1_455 . ?
O2B Y1 C1A 99.42(12) 2_565 . ?
O2 Y1 C1A 144.43(13) . . ?
O1 Y1 C1A 146.47(14) . . ?
O1A Y1 C1A 26.59(12) . . ?
O2A Y1 C1A 26.55(12) . . ?
O1C Y2 O4C 146.55(12) . 1_455 ?
O1C Y2 O3B 99.85(13) . . ?
O4C Y2 O3B 83.39(12) 1_455 . ?
O1C Y2 O3C 82.06(13) . 2_756 ?
O4C Y2 O3C 106.90(12) 1_455 2_756 ?
O3B Y2 O3C 158.51(12) . 2_756 ?
O1C Y2 O3 140.48(13) . . ?
O4C Y2 O3 72.59(13) 1_455 . ?
O3B Y2 O3 87.36(13) . . ?
O3C Y2 O3 78.22(13) 2_756 . ?
O1C Y2 O4 73.76(14) . . ?
O4C Y2 O4 138.07(13) 1_455 . ?
O3B Y2 O4 75.72(12) . . ?
O3C Y2 O4 84.43(11) 2_756 . ?
O3 Y2 O4 70.53(13) . . ?
O1C Y2 O4A 78.00(13) . 1_645 ?
O4C Y2 O4A 73.64(12) 1_455 1_645 ?
O3B Y2 O4A 126.37(12) . 1_645 ?
O3C Y2 O4A 75.07(11) 2_756 1_645 ?
O3 Y2 O4A 127.88(12) . 1_645 ?
O4 Y2 O4A 147.03(12) . 1_645 ?
O1C Y2 O3A 71.03(13) . 1_645 ?
O4C Y2 O3A 77.82(13) 1_455 1_645 ?
O3B Y2 O3A 75.31(12) . 1_645 ?
O3C Y2 O3A 124.76(11) 2_756 1_645 ?
O3 Y2 O3A 147.18(13) . 1_645 ?
O4 Y2 O3A 128.99(12) . 1_645 ?
O4A Y2 O3A 53.00(11) 1_645 1_645 ?
O1C Y2 C4A 73.58(14) . 1_645 ?
O4C Y2 C4A 73.11(14) 1_455 1_645 ?
O3B Y2 C4A 100.71(13) . 1_645 ?
O3C Y2 C4A 100.34(13) 2_756 1_645 ?
O3 Y2 C4A 143.52(13) . 1_645 ?
O4 Y2 C4A 145.95(14) . 1_645 ?
O4A Y2 C4A 26.49(12) 1_645 1_645 ?
O3A Y2 C4A 26.53(12) 1_645 1_645 ?
C1A O1A Y1 93.4(2) . . ?
C1A O2A Y1 91.2(3) . . ?
C4A O3A Y2 91.3(3) . 1_465 ?
C4A O4A Y2 93.1(3) . 1_465 ?
O2A C1A O1A 122.2(4) . . ?
O2A C1A C2A 120.6(4) . . ?
O1A C1A C2A 117.2(4) . . ?
O2A C1A Y1 62.3(2) . . ?
O1A C1A Y1 60.0(2) . . ?
C2A C1A Y1 177.1(3) . . ?
C3A C2A C1A 123.8(5) . . ?
C3A C2A H2A 118.1 . . ?
C1A C2A H2A 118.1 . . ?
C2A C3A C4A 122.5(5) . . ?
C2A C3A H3A 118.7 . . ?
C4A C3A H3A 118.7 . . ?
O3A C4A O4A 122.5(4) . . ?
O3A C4A C3A 120.1(4) . . ?
O4A C4A C3A 117.4(4) . . ?
O3A C4A Y2 62.2(2) . 1_465 ?
O4A C4A Y2 60.4(2) . 1_465 ?
C3A C4A Y2 176.6(4) . 1_465 ?
C1B O1B Y1 177.7(3) . . ?
C1B O2B Y1 129.6(3) . 2_565 ?
C4B O3B Y2 134.2(3) . . ?
C4B O4B Y1 165.9(3) . 1_655 ?
O2B C1B O1B 124.3(4) . . ?
O2B C1B C2B 116.9(4) . . ?
O1B C1B C2B 118.8(4) . . ?
C3B C2B C1B 122.1(5) . . ?
C3B C2B H2B 118.9 . . ?
C1B C2B H2B 118.9 . . ?
C2B C3B C4B 122.8(5) . . ?
C2B C3B H3B 118.6 . . ?
C4B C3B H3B 118.6 . . ?
O4B C4B O3B 123.7(4) . . ?
O4B C4B C3B 120.3(4) . . ?
O3B C4B C3B 116.0(4) . . ?
C1C O1C Y2 169.4(3) . . ?
C1C O2C Y1 132.9(3) . 1_655 ?
C4C O3C Y2 125.7(3) . 2_756 ?
C4C O4C Y2 172.4(3) . 1_655 ?
O1C C1C O2C 123.1(4) . . ?
O1C C1C C2C 120.8(4) . . ?
O2C C1C C2C 116.1(4) . . ?
C3C C2C C1C 123.5(5) . . ?
C3C C2C H2C 118.2 . . ?
C1C C2C H2C 118.2 . . ?
C2C C3C C4C 122.1(5) . . ?
C2C C3C H3C 118.9 . . ?
C4C C3C H3C 118.9 . . ?
O4C C4C O3C 124.1(4) . . ?
O4C C4C C3C 119.5(4) . . ?
O3C C4C C3C 116.4(4) . . ?
O1SA C1SA N1SA 123.3(5) . . ?
O1SA C1SA H1SA 118.3 . . ?
N1SA C1SA H1SA 118.3 . . ?
C1SA N1SA C2SA 121.3(5) . . ?
C1SA N1SA C3SA 120.8(5) . . ?
C2SA N1SA C3SA 117.9(5) . . ?
N1SA C2SA H2SA 109.5 . . ?
N1SA C2SA H2SB 109.5 . . ?
H2SA C2SA H2SB 109.5 . . ?
N1SA C2SA H2SC 109.5 . . ?
H2SA C2SA H2SC 109.5 . . ?
H2SB C2SA H2SC 109.5 . . ?
N1SA C3SA H3SA 109.5 . . ?
N1SA C3SA H3SB 109.5 . . ?
H3SA C3SA H3SB 109.5 . . ?
N1SA C3SA H3SC 109.5 . . ?
H3SA C3SA H3SC 109.5 . . ?
H3SB C3SA H3SC 109.5 . . ?
C2SB N1SB C1SB 140.2(9) . . ?
C2SB N1SB C3SB 118.5(10) . . ?
C1SB N1SB C3SB 101.2(8) . . ?
O1SB C1SB N1SB 122.0(7) . . ?
O1SB C1SB H1SB 119.0 . . ?
N1SB C1SB H1SB 119.0 . . ?
N1SB C2SB H2SD 109.5 . . ?
N1SB C2SB H2SE 109.5 . . ?
H2SD C2SB H2SE 109.5 . . ?
N1SB C2SB H2SF 109.5 . . ?
H2SD C2SB H2SF 109.5 . . ?
H2SE C2SB H2SF 109.5 . . ?
N1SB C3SB H3SD 109.5 . . ?
N1SB C3SB H3SE 109.5 . . ?
H3SD C3SB H3SE 109.5 . . ?
N1SB C3SB H3SF 109.5 . . ?
H3SD C3SB H3SF 109.5 . . ?
H3SE C3SB H3SF 109.5 . . ?

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
Y1 O2A C1A O1A 1.9(5) . . . . ?
Y1 O2A C1A C2A -179.7(4) . . . . ?
Y1 O1A C1A O2A -2.0(5) . . . . ?
Y1 O1A C1A C2A 179.6(4) . . . . ?
O2A C1A C2A C3A -9.5(9) . . . . ?
O1A C1A C2A C3A 168.9(6) . . . . ?
C1A C2A C3A C4A -178.6(4) . . . . ?
Y2 O3A C4A O4A -3.8(5) 1_465 . . . ?
Y2 O3A C4A C3A 177.1(4) 1_465 . . . ?
Y2 O4A C4A O3A 3.8(5) 1_465 . . . ?
Y2 O4A C4A C3A -177.0(4) 1_465 . . . ?
C2A C3A C4A O3A 11.0(9) . . . . ?
C2A C3A C4A O4A -168.2(6) . . . . ?
Y1 O2B C1B O1B -16.1(7) 2_565 . . . ?
Y1 O2B C1B C2B 163.1(3) 2_565 . . . ?
O2B C1B C2B C3B 177.1(4) . . . . ?
O1B C1B C2B C3B -3.6(7) . . . . ?
C1B C2B C3B C4B 177.6(4) . . . . ?
Y1 O4B C4B O3B 99.3(13) 1_655 . . . ?
Y1 O4B C4B C3B -80.4(13) 1_655 . . . ?
Y2 O3B C4B O4B -7.6(7) . . . . ?
Y2 O3B C4B C3B 172.0(3) . . . . ?
C2B C3B C4B O4B -9.3(7) . . . . ?
C2B C3B C4B O3B 171.1(4) . . . . ?
Y2 O1C C1C O2C -109.8(16) . . . . ?
Y2 O1C C1C C2C 70.0(18) . . . . ?
Y1 O2C C1C O1C 8.4(7) 1_655 . . . ?
Y1 O2C C1C C2C -171.3(3) 1_655 . . . ?
O1C C1C C2C C3C 15.2(7) . . . . ?
O2C C1C C2C C3C -165.0(4) . . . . ?
C1C C2C C3C C4C -178.3(4) . . . . ?
Y2 O3C C4C O4C 22.4(6) 2_756 . . . ?
Y2 O3C C4C C3C -156.7(3) 2_756 . . . ?
C2C C3C C4C O4C 1.4(7) . . . . ?
C2C C3C C4C O3C -179.5(4) . . . . ?
O1SA C1SA N1SA C2SA 0.4(10) . . . . ?
O1SA C1SA N1SA C3SA -178.2(6) . . . . ?
C2SB N1SB C1SB O1SB -5.9(16) . . . . ?
C3SB N1SB C1SB O1SB 172.8(8) . . . . ?

_refine_diff_density_max         2.317
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.249



####################################################################### 
# 
# 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_Yfum_Cl
_database_code_depnum_ccdc_archive 'CCDC 2112103'
loop_
_audit_author_name
_audit_author_address
'Jiwon Park'
;Pohang University of Science and Technology
South Korea
;
_audit_update_record             
;
2021-12-10 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_Yfum_Cl             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.816 Why?  
RESPONSE: This is due to the weakly diffracting crystal quality which is very 
small. Although we have tried several times to collect better quality 
crystal for the single crystal X-ray diffraction experiment, we are 
unsuccessful each time.
;
_vrf_PLAT241_Yfum_Cl             
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O1SA Check 
RESPONSE: The U(eq) value of an atom is compared with the average U(eq) for to
non-hydrogen atoms bonded to it. Large differences may indicate that
the wrong atom type was assigned. Since the location of O1SA is undoubtedly
DMF in our case. The enlarged displacement parameters are indicative of probable
thermal motion or disorder which cause their high Ueq.
;
_vrf_PLAT242_Yfum_Cl             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       N1SA Check 
RESPONSE: The U(eq) value of an atom is compared with the average U(eq) for to
non-hydrogen atoms bonded to it. Large differences may indicate that
the wrong atom type was assigned. Since the location of N1SA is undoubtedly
DMF in our case. The enlarged displacement parameters are indicative of probable
thermal motion or disorder which cause their low Ueq.
;
_vrf_PLAT911_Yfum_Cl             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       1778 Report
RESPONSE: Incomplete coverage of diffraction pattern for all scans and some 
data rejected because of poor intensity during integration and 
scaling. Some reflections can be blocked by the beam stop.
;
_vrf_PLAT913_Yfum_Cl             
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....        109 Note  
RESPONSE: Incomplete coverage of diffraction pattern for all scans and some data 
rejected because of poor intensity during integration and scaling. 
Some reflections can be blocked by the beam stop. The reflections 
are obtained in the rotation on one axis.
;
_vrf_PLAT926_Yfum_Cl             
;
PROBLEM: Reported and Calculated   R1 Differ by .........    -0.0056 Check 
RESPONSE: CIF and FCF both originate from the last SHELXL cycle. This is a 
false alert.
;
_vrf_PLAT975_Yfum_Cl             
;
PROBLEM: Check Calcd Resid. Dens.  0.77A   From O3W             1.60 eA-3  
RESPONSE: Incomplete coverage of diffraction pattern for all scans and some data 
rejected because of poor intensity during integration and scaling. 
The alert is mainly caused by the weakly diffracting crystal quality 
which is very small.
;
# end Validation Reply Form

_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            'C34 H58 N6 O26 Y4'
_chemical_formula_weight         1322.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0022 '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 0.0089 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -1.9820 0.6376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.5730(19)
_cell_length_b                   14.857(3)
_cell_length_c                   19.601(4)
_cell_angle_alpha                99.49(3)
_cell_angle_beta                 95.46(3)
_cell_angle_gamma                101.53(3)
_cell_volume                     2670.4(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22868
_cell_measurement_theta_min      0.458
_cell_measurement_theta_max      33.749

_exptl_crystal_description       'blunt rod'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.007
_exptl_crystal_size_min          0.006
_exptl_absorpt_coefficient_mu    1.045
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.800
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15358
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.603
_diffrn_reflns_theta_max         32.178
_diffrn_reflns_theta_full        28.685
_diffrn_measured_fraction_theta_max 0.659
_diffrn_measured_fraction_theta_full 0.816
_diffrn_reflns_Laue_measured_fraction_max 0.659
_diffrn_reflns_Laue_measured_fraction_full 0.816
_diffrn_reflns_point_group_measured_fraction_max 0.659
_diffrn_reflns_point_group_measured_fraction_full 0.816
_reflns_number_total             8689
_reflns_number_gt                5144
_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       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.2000P)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         8689
_refine_ls_number_parameters     651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.1002
_refine_ls_wR_factor_ref         0.3316
_refine_ls_wR_factor_gt          0.3066
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.002

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 1.000000 1.500000 0.500000 0.0785(9) Uani 1 2 d S . P . .
Y2 Y 0.500000 1.000000 0.500000 0.0793(9) Uani 1 2 d S . P . .
Y3 Y 0.63184(11) 0.95980(7) 0.25237(4) 0.0785(8) Uani 1 1 d . . . . .
Y4 Y 0.15378(11) 0.45148(7) 0.25172(4) 0.0788(8) Uani 1 1 d . . . . .
Y5 Y 0.000000 0.500000 0.000000 0.0870(9) Uani 1 2 d S . P . .
Y6 Y -0.500000 0.000000 0.000000 0.0845(9) Uani 1 2 d S . P . .
O1A O 1.0149(9) 1.3833(5) 0.4157(4) 0.099(3) Uani 1 1 d . . . . .
O2A O 1.0012(8) 1.3486(5) 0.3002(3) 0.088(2) Uani 1 1 d . . . . .
O3A O 0.6685(8) 1.1001(5) 0.4588(3) 0.091(2) Uani 1 1 d . . . . .
O4A O 0.6694(11) 1.0734(6) 0.3457(4) 0.118(3) Uani 1 1 d . . . . .
C1A C 0.9674(12) 1.3309(7) 0.3579(5) 0.082(3) Uani 1 1 d . . . . .
C2A C 0.8663(12) 1.2389(7) 0.3547(5) 0.083(3) Uani 1 1 d . . . . .
H2A H 0.837234 1.198164 0.310727 0.100 Uiso 1 1 calc R U . . .
C3A C 0.8165(12) 1.2119(7) 0.4090(5) 0.082(3) Uani 1 1 d . . . . .
H3A H 0.849029 1.250923 0.453523 0.098 Uiso 1 1 calc R U . . .
C4A C 0.7095(12) 1.1217(8) 0.4044(5) 0.083(3) Uani 1 1 d . . . . .
O1B O 0.4253(9) 0.9047(5) 0.3973(4) 0.099(3) Uani 1 1 d . . . . .
O2B O 0.4782(10) 0.8511(6) 0.2937(4) 0.107(3) Uani 1 1 d . . . . .
O3B O 0.1357(8) 0.6071(5) 0.4492(3) 0.087(2) Uani 1 1 d . . . . .
O4B O 0.2201(8) 0.5571(5) 0.3520(3) 0.084(2) Uani 1 1 d . . . . .
C1B C 0.4194(13) 0.8409(7) 0.3455(5) 0.086(3) Uani 1 1 d . . . . .
C2B C 0.3404(13) 0.7432(8) 0.3466(5) 0.088(3) Uani 1 1 d . . . . .
H2B H 0.331178 0.696921 0.305798 0.105 Uiso 1 1 calc R U . . .
C3B C 0.2841(13) 0.7184(7) 0.4001(5) 0.085(3) Uani 1 1 d . . . . .
H3B H 0.292034 0.764636 0.440902 0.102 Uiso 1 1 calc R U . . .
C4B C 0.2071(12) 0.6205(7) 0.4008(5) 0.078(3) Uani 1 1 d . . . . .
O1C O 0.5269(9) 0.8703(5) 0.1489(3) 0.089(2) Uani 1 1 d . . . . .
O2C O 0.3989(9) 0.8811(5) 0.0504(4) 0.095(2) Uani 1 1 d . . . . .
O3C O 0.2582(9) 0.5725(5) 0.2015(3) 0.089(2) Uani 1 1 d . . . . .
O4C O 0.1581(10) 0.5661(6) 0.0939(4) 0.110(3) Uani 1 1 d . . . . .
C1C C 0.4263(11) 0.8402(7) 0.1003(5) 0.080(3) Uani 1 1 d . . . . .
C2C C 0.3333(11) 0.7439(7) 0.0968(5) 0.076(3) Uani 1 1 d . . . . .
H2C H 0.267421 0.715926 0.055875 0.091 Uiso 1 1 calc R U . . .
C3C C 0.3402(13) 0.6978(7) 0.1480(5) 0.089(3) Uani 1 1 d . . . . .
H3C H 0.410186 0.724500 0.187621 0.106 Uiso 1 1 calc R U . . .
C4C C 0.2441(12) 0.6057(7) 0.1471(5) 0.083(3) Uani 1 1 d . . . . .
O1D O 0.0131(10) 0.3751(5) 0.1521(3) 0.101(3) Uani 1 1 d . . . . .
O2D O -0.0572(10) 0.3674(5) 0.0419(4) 0.110(3) Uani 1 1 d . . . . .
O3D O -0.2626(8) 0.0810(5) 0.2035(3) 0.090(2) Uani 1 1 d . . . . .
O4D O -0.3648(10) 0.0781(6) 0.0977(4) 0.108(3) Uani 1 1 d . . . . .
C1D C -0.0608(12) 0.3358(7) 0.0963(5) 0.084(3) Uani 1 1 d . . . . .
C2D C -0.1606(12) 0.2404(7) 0.0936(5) 0.085(3) Uani 1 1 d . . . . .
H2D H -0.215324 0.207804 0.050524 0.102 Uiso 1 1 calc R U . . .
C3D C -0.1723(12) 0.2028(7) 0.1492(5) 0.083(3) Uani 1 1 d . . . . .
H3D H -0.112894 0.234266 0.191346 0.100 Uiso 1 1 calc R U . . .
C4D C -0.2732(12) 0.1139(7) 0.1495(5) 0.081(3) Uani 1 1 d . . . . .
O1W O 0.7663(4) 1.5109(2) 0.42478(16) 0.0322(11) Uani 1 1 d . . . . .
O2W O 0.6774(4) 0.8964(2) 0.52700(16) 0.0327(11) Uani 1 1 d . . . . .
O3W O -0.2038(6) 0.5509(4) 0.0635(2) 0.0674(17) Uani 1 1 d . . . . .
O4W O -0.2980(5) -0.0880(4) -0.0236(2) 0.0533(14) Uani 1 1 d . . . . .
O1SA O 0.7811(14) 0.9233(10) 0.3409(6) 0.157(5) Uani 1 1 d . . . . .
C1SA C 0.7968(19) 0.8672(13) 0.3710(7) 0.128(6) Uani 1 1 d . . . . .
H1SA H 0.707757 0.826478 0.373050 0.154 Uiso 1 1 calc R U . . .
N1SA N 0.9008(13) 0.8435(8) 0.4030(6) 0.104(3) Uani 1 1 d . . . . .
C2SA C 0.870(3) 0.7571(14) 0.4310(11) 0.201(11) Uani 1 1 d . . . . .
H2SA H 0.778798 0.751663 0.450172 0.302 Uiso 1 1 calc R U . . .
H2SB H 0.947673 0.758476 0.467962 0.302 Uiso 1 1 calc R U . . .
H2SC H 0.864164 0.703264 0.393543 0.302 Uiso 1 1 calc R U . . .
C3SA C 1.031(2) 0.9049(16) 0.4214(12) 0.189(9) Uani 1 1 d . . . . .
H3SA H 1.031597 0.959102 0.398911 0.284 Uiso 1 1 calc R U . . .
H3SB H 1.107439 0.873835 0.406306 0.284 Uiso 1 1 calc R U . . .
H3SC H 1.048600 0.925620 0.472198 0.284 Uiso 1 1 calc R U . . .
O1SB O 0.8187(10) 0.9049(7) 0.2072(5) 0.110(3) Uani 1 1 d . . . . .
C1SB C 0.8460(16) 0.8892(10) 0.1463(7) 0.107(4) Uani 1 1 d . . . . .
H1SB H 0.781047 0.897558 0.109301 0.129 Uiso 1 1 calc R U . . .
N1SB N 0.9669(15) 0.8605(9) 0.1321(6) 0.124(4) Uani 1 1 d . . . . .
C2SB C 1.003(2) 0.8389(17) 0.0650(8) 0.174(9) Uani 1 1 d . . . . .
H2SD H 1.025051 0.776635 0.057776 0.260 Uiso 1 1 calc R U . . .
H2SE H 1.087731 0.885350 0.059481 0.260 Uiso 1 1 calc R U . . .
H2SF H 0.922322 0.839696 0.030632 0.260 Uiso 1 1 calc R U . . .
C3SB C 1.079(2) 0.8445(14) 0.1888(8) 0.143(6) Uani 1 1 d . . . . .
H3SD H 1.163913 0.896220 0.197132 0.214 Uiso 1 1 calc R U . . .
H3SE H 1.107614 0.785503 0.172911 0.214 Uiso 1 1 calc R U . . .
H3SF H 1.036735 0.841594 0.232180 0.214 Uiso 1 1 calc R U . . .
O1SC O 0.4220(12) 1.0220(8) 0.2376(4) 0.111(3) Uani 1 1 d . . . . .
C1SC C 0.3411(17) 1.0452(12) 0.2691(8) 0.116(5) Uani 1 1 d . . . . .
H1SC H 0.344913 1.031648 0.314831 0.139 Uiso 1 1 calc R U . . .
N1SC N 0.2399(12) 1.0892(9) 0.2514(5) 0.106(3) Uani 1 1 d . . . . .
C2SC C 0.149(2) 1.1196(19) 0.3033(10) 0.193(11) Uani 1 1 d . . . . .
H2SG H 0.050737 1.082413 0.290255 0.290 Uiso 1 1 calc R U . . .
H2SH H 0.149487 1.185876 0.304851 0.290 Uiso 1 1 calc R U . . .
H2SI H 0.187445 1.110731 0.349320 0.290 Uiso 1 1 calc R U . . .
C3SC C 0.210(3) 1.127(2) 0.1872(10) 0.230(13) Uani 1 1 d . . . . .
H3SG H 0.262079 1.192694 0.194284 0.346 Uiso 1 1 calc R U . . .
H3SH H 0.106868 1.123350 0.177157 0.346 Uiso 1 1 calc R U . . .
H3SI H 0.242766 1.090679 0.147832 0.346 Uiso 1 1 calc R U . . .
O1SD O 0.3114(10) 0.3889(6) 0.3201(4) 0.102(3) Uani 1 1 d . . . . .
C1SD C 0.3426(13) 0.3945(8) 0.3824(6) 0.090(3) Uani 1 1 d . . . . .
H1SD H 0.301896 0.434699 0.413723 0.108 Uiso 1 1 calc R U . . .
N1SD N 0.4300(11) 0.3476(7) 0.4083(5) 0.093(3) Uani 1 1 d . . . . .
C2SD C 0.4992(18) 0.2847(10) 0.3622(7) 0.123(5) Uani 1 1 d . . . . .
H2SJ H 0.462559 0.282225 0.313298 0.185 Uiso 1 1 calc R U . . .
H2SK H 0.476960 0.221767 0.373006 0.185 Uiso 1 1 calc R U . . .
H2SL H 0.603568 0.308812 0.369749 0.185 Uiso 1 1 calc R U . . .
C3SD C 0.4731(15) 0.3597(10) 0.4847(6) 0.111(4) Uani 1 1 d . . . . .
H3SJ H 0.419832 0.401515 0.509699 0.167 Uiso 1 1 calc R U . . .
H3SK H 0.576552 0.386719 0.495942 0.167 Uiso 1 1 calc R U . . .
H3SL H 0.451483 0.298687 0.498977 0.167 Uiso 1 1 calc R U . . .
O1SE O 0.3068(11) 0.3869(7) 0.1832(4) 0.111(3) Uani 1 1 d . . . . .
C1SE C 0.3280(16) 0.3795(9) 0.1226(6) 0.102(4) Uani 1 1 d . . . . .
H1SE H 0.262097 0.397855 0.091146 0.123 Uiso 1 1 calc R U . . .
N1SE N 0.4351(14) 0.3482(9) 0.0974(6) 0.113(4) Uani 1 1 d . . . . .
C2SE C 0.450(3) 0.3360(15) 0.0191(10) 0.189(10) Uani 1 1 d . . . . .
H2SM H 0.414237 0.270117 -0.002946 0.284 Uiso 1 1 calc R U . . .
H2SN H 0.551659 0.355489 0.013308 0.284 Uiso 1 1 calc R U . . .
H2SO H 0.394213 0.374533 -0.002827 0.284 Uiso 1 1 calc R U . . .
C3SE C 0.545(2) 0.3120(18) 0.1464(12) 0.187(9) Uani 1 1 d . . . . .
H3SM H 0.641041 0.351589 0.149977 0.280 Uiso 1 1 calc R U . . .
H3SN H 0.546167 0.247277 0.126516 0.280 Uiso 1 1 calc R U . . .
H3SO H 0.514145 0.314842 0.192864 0.280 Uiso 1 1 calc R U . . .
O1SF O -0.0307(12) 0.5325(6) 0.2560(4) 0.110(3) Uani 1 1 d . . . . .
C1SF C -0.1550(13) 0.5211(11) 0.2569(6) 0.095(4) Uani 1 1 d . . . . .
H1SF H -0.200652 0.460477 0.262899 0.114 Uiso 1 1 calc R U . . .
N1SF N -0.2369(14) 0.5754(10) 0.2515(5) 0.110(4) Uani 1 1 d . . . . .
C2SF C -0.178(2) 0.6672(12) 0.2368(9) 0.145(6) Uani 1 1 d . . . . .
H2SP H -0.090857 0.696744 0.269286 0.217 Uiso 1 1 calc R U . . .
H2SQ H -0.249542 0.706063 0.242355 0.217 Uiso 1 1 calc R U . . .
H2SR H -0.155357 0.660574 0.188803 0.217 Uiso 1 1 calc R U . . .
C3SF C -0.382(2) 0.5552(14) 0.2558(13) 0.195(10) Uani 1 1 d . . . . .
H3SP H -0.418025 0.487196 0.246765 0.292 Uiso 1 1 calc R U . . .
H3SQ H -0.432535 0.582082 0.221013 0.292 Uiso 1 1 calc R U . . .
H3SR H -0.399316 0.581872 0.302555 0.292 Uiso 1 1 calc R 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
Y1 O1A 2.226(8) . ?
Y1 O1A 2.226(8) 2_786 ?
Y1 O3B 2.271(6) 2_676 ?
Y1 O3B 2.271(6) 1_665 ?
Y1 O1W 2.608(4) . ?
Y1 O1W 2.608(4) 2_786 ?
Y2 O1B 2.225(7) 2_676 ?
Y2 O1B 2.225(7) . ?
Y2 O3A 2.270(6) 2_676 ?
Y2 O3A 2.270(6) . ?
Y2 O2W 2.583(4) . ?
Y2 O2W 2.583(4) 2_676 ?
Y3 O4A 2.222(8) . ?
Y3 O1C 2.253(7) . ?
Y3 O2B 2.267(7) . ?
Y3 O3D 2.282(6) 1_665 ?
Y3 O1SB 2.301(10) . ?
Y3 O1SA 2.345(12) . ?
Y3 O1SC 2.386(12) . ?
Y4 O4B 2.252(7) . ?
Y4 O1D 2.253(7) . ?
Y4 O2A 2.285(6) 1_445 ?
Y4 O3C 2.292(6) . ?
Y4 O1SE 2.320(10) . ?
Y4 O1SF 2.328(11) . ?
Y4 O1SD 2.350(9) . ?
Y5 O4C 2.218(7) . ?
Y5 O4C 2.218(7) 2_565 ?
Y5 O2D 2.246(7) 2_565 ?
Y5 O2D 2.246(7) . ?
Y5 O3W 2.583(5) . ?
Y5 O3W 2.583(5) 2_565 ?
Y6 O4D 2.210(7) 2_455 ?
Y6 O4D 2.210(7) . ?
Y6 O2C 2.260(6) 2_565 ?
Y6 O2C 2.260(6) 1_445 ?
Y6 O4W 2.577(5) 2_455 ?
Y6 O4W 2.577(5) . ?
O1A C1A 1.252(12) . ?
O2A C1A 1.260(11) . ?
O3A C4A 1.239(11) . ?
O4A C4A 1.233(12) . ?
C1A C2A 1.498(13) . ?
C2A C3A 1.297(14) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.498(14) . ?
C3A H3A 0.9500 . ?
O1B C1B 1.258(12) . ?
O2B C1B 1.222(12) . ?
O3B C4B 1.240(12) . ?
O4B C4B 1.261(13) . ?
C1B C2B 1.501(14) . ?
C2B C3B 1.297(14) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.496(13) . ?
C3B H3B 0.9500 . ?
O1C C1C 1.244(12) . ?
O2C C1C 1.268(12) . ?
O3C C4C 1.253(11) . ?
O4C C4C 1.246(12) . ?
C1C C2C 1.513(13) . ?
C2C C3C 1.310(14) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.486(13) . ?
C3C H3C 0.9500 . ?
O1D C1D 1.230(11) . ?
O2D C1D 1.235(11) . ?
O3D C4D 1.241(11) . ?
O4D C4D 1.243(12) . ?
C1D C2D 1.532(13) . ?
C2D C3D 1.307(13) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.474(13) . ?
C3D H3D 0.9500 . ?
O1SA C1SA 1.122(17) . ?
C1SA N1SA 1.267(18) . ?
C1SA H1SA 0.9500 . ?
N1SA C3SA 1.37(2) . ?
N1SA C2SA 1.466(19) . ?
C2SA H2SA 0.9800 . ?
C2SA H2SB 0.9800 . ?
C2SA H2SC 0.9800 . ?
C3SA H3SA 0.9800 . ?
C3SA H3SB 0.9800 . ?
C3SA H3SC 0.9800 . ?
O1SB C1SB 1.240(15) . ?
C1SB N1SB 1.35(2) . ?
C1SB H1SB 0.9500 . ?
N1SB C2SB 1.394(19) . ?
N1SB C3SB 1.55(2) . ?
C2SB H2SD 0.9800 . ?
C2SB H2SE 0.9800 . ?
C2SB H2SF 0.9800 . ?
C3SB H3SD 0.9800 . ?
C3SB H3SE 0.9800 . ?
C3SB H3SF 0.9800 . ?
O1SC C1SC 1.108(19) . ?
C1SC N1SC 1.32(2) . ?
C1SC H1SC 0.9500 . ?
N1SC C2SC 1.47(2) . ?
N1SC C3SC 1.49(2) . ?
C2SC H2SG 0.9800 . ?
C2SC H2SH 0.9800 . ?
C2SC H2SI 0.9800 . ?
C3SC H3SG 0.9800 . ?
C3SC H3SH 0.9800 . ?
C3SC H3SI 0.9800 . ?
O1SD C1SD 1.215(12) . ?
C1SD N1SD 1.308(15) . ?
C1SD H1SD 0.9500 . ?
N1SD C3SD 1.487(15) . ?
N1SD C2SD 1.487(18) . ?
C2SD H2SJ 0.9800 . ?
C2SD H2SK 0.9800 . ?
C2SD H2SL 0.9800 . ?
C3SD H3SJ 0.9800 . ?
C3SD H3SK 0.9800 . ?
C3SD H3SL 0.9800 . ?
O1SE C1SE 1.215(14) . ?
C1SE N1SE 1.314(18) . ?
C1SE H1SE 0.9500 . ?
N1SE C2SE 1.54(2) . ?
N1SE C3SE 1.59(3) . ?
C2SE H2SM 0.9800 . ?
C2SE H2SN 0.9800 . ?
C2SE H2SO 0.9800 . ?
C3SE H3SM 0.9800 . ?
C3SE H3SN 0.9800 . ?
C3SE H3SO 0.9800 . ?
O1SF C1SF 1.170(15) . ?
C1SF N1SF 1.242(19) . ?
C1SF H1SF 0.9500 . ?
N1SF C3SF 1.38(2) . ?
N1SF C2SF 1.452(19) . ?
C2SF H2SP 0.9800 . ?
C2SF H2SQ 0.9800 . ?
C2SF H2SR 0.9800 . ?
C3SF H3SP 0.9800 . ?
C3SF H3SQ 0.9800 . ?
C3SF H3SR 0.9800 . ?

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
O1A Y1 O1A 180.0(3) . 2_786 ?
O1A Y1 O3B 88.3(2) . 2_676 ?
O1A Y1 O3B 91.7(2) 2_786 2_676 ?
O1A Y1 O3B 91.7(2) . 1_665 ?
O1A Y1 O3B 88.3(2) 2_786 1_665 ?
O3B Y1 O3B 180.0 2_676 1_665 ?
O1A Y1 O1W 86.6(3) . . ?
O1A Y1 O1W 93.4(3) 2_786 . ?
O3B Y1 O1W 88.8(2) 2_676 . ?
O3B Y1 O1W 91.2(2) 1_665 . ?
O1A Y1 O1W 93.4(3) . 2_786 ?
O1A Y1 O1W 86.6(3) 2_786 2_786 ?
O3B Y1 O1W 91.2(2) 2_676 2_786 ?
O3B Y1 O1W 88.8(2) 1_665 2_786 ?
O1W Y1 O1W 180.00(12) . 2_786 ?
O1B Y2 O1B 180.0 2_676 . ?
O1B Y2 O3A 94.6(2) 2_676 2_676 ?
O1B Y2 O3A 85.4(2) . 2_676 ?
O1B Y2 O3A 85.4(2) 2_676 . ?
O1B Y2 O3A 94.6(2) . . ?
O3A Y2 O3A 180.0 2_676 . ?
O1B Y2 O2W 91.3(3) 2_676 . ?
O1B Y2 O2W 88.7(3) . . ?
O3A Y2 O2W 87.3(2) 2_676 . ?
O3A Y2 O2W 92.7(2) . . ?
O1B Y2 O2W 88.7(3) 2_676 2_676 ?
O1B Y2 O2W 91.3(3) . 2_676 ?
O3A Y2 O2W 92.7(2) 2_676 2_676 ?
O3A Y2 O2W 87.3(2) . 2_676 ?
O2W Y2 O2W 180.0 . 2_676 ?
O4A Y3 O1C 158.9(4) . . ?
O4A Y3 O2B 97.6(3) . . ?
O1C Y3 O2B 82.1(2) . . ?
O4A Y3 O3D 81.4(3) . 1_665 ?
O1C Y3 O3D 93.8(2) . 1_665 ?
O2B Y3 O3D 166.2(4) . 1_665 ?
O4A Y3 O1SB 121.7(4) . . ?
O1C Y3 O1SB 76.8(3) . . ?
O2B Y3 O1SB 113.5(4) . . ?
O3D Y3 O1SB 78.0(3) 1_665 . ?
O4A Y3 O1SA 70.9(5) . . ?
O1C Y3 O1SA 129.0(4) . . ?
O2B Y3 O1SA 77.5(4) . . ?
O3D Y3 O1SA 114.7(4) 1_665 . ?
O1SB Y3 O1SA 69.8(4) . . ?
O4A Y3 O1SC 78.3(4) . . ?
O1C Y3 O1SC 80.8(3) . . ?
O2B Y3 O1SC 81.9(4) . . ?
O3D Y3 O1SC 84.5(3) 1_665 . ?
O1SB Y3 O1SC 150.3(3) . . ?
O1SA Y3 O1SC 139.8(4) . . ?
O4B Y4 O1D 156.8(3) . . ?
O4B Y4 O2A 93.8(2) . 1_445 ?
O1D Y4 O2A 82.9(2) . 1_445 ?
O4B Y4 O3C 84.2(2) . . ?
O1D Y4 O3C 93.3(2) . . ?
O2A Y4 O3C 165.4(3) 1_445 . ?
O4B Y4 O1SE 126.2(3) . . ?
O1D Y4 O1SE 75.0(4) . . ?
O2A Y4 O1SE 115.6(3) 1_445 . ?
O3C Y4 O1SE 76.6(3) . . ?
O4B Y4 O1SF 76.2(3) . . ?
O1D Y4 O1SF 80.6(3) . . ?
O2A Y4 O1SF 83.1(3) 1_445 . ?
O3C Y4 O1SF 82.4(3) . . ?
O1SE Y4 O1SF 146.5(3) . . ?
O4B Y4 O1SD 75.0(3) . . ?
O1D Y4 O1SD 125.8(3) . . ?
O2A Y4 O1SD 77.0(3) 1_445 . ?
O3C Y4 O1SD 116.1(3) . . ?
O1SE Y4 O1SD 69.9(3) . . ?
O1SF Y4 O1SD 143.6(3) . . ?
O4C Y5 O4C 180.0 . 2_565 ?
O4C Y5 O2D 88.8(3) . 2_565 ?
O4C Y5 O2D 91.2(3) 2_565 2_565 ?
O4C Y5 O2D 91.2(3) . . ?
O4C Y5 O2D 88.8(3) 2_565 . ?
O2D Y5 O2D 180.0 2_565 . ?
O4C Y5 O3W 90.3(3) . . ?
O4C Y5 O3W 89.7(3) 2_565 . ?
O2D Y5 O3W 94.3(3) 2_565 . ?
O2D Y5 O3W 85.7(3) . . ?
O4C Y5 O3W 89.7(3) . 2_565 ?
O4C Y5 O3W 90.3(3) 2_565 2_565 ?
O2D Y5 O3W 85.7(3) 2_565 2_565 ?
O2D Y5 O3W 94.3(3) . 2_565 ?
O3W Y5 O3W 180.0(3) . 2_565 ?
O4D Y6 O4D 180.0(3) 2_455 . ?
O4D Y6 O2C 93.5(2) 2_455 2_565 ?
O4D Y6 O2C 86.5(2) . 2_565 ?
O4D Y6 O2C 86.5(2) 2_455 1_445 ?
O4D Y6 O2C 93.5(2) . 1_445 ?
O2C Y6 O2C 180.0(3) 2_565 1_445 ?
O4D Y6 O4W 88.0(3) 2_455 2_455 ?
O4D Y6 O4W 92.0(3) . 2_455 ?
O2C Y6 O4W 87.4(3) 2_565 2_455 ?
O2C Y6 O4W 92.6(3) 1_445 2_455 ?
O4D Y6 O4W 92.0(3) 2_455 . ?
O4D Y6 O4W 88.0(3) . . ?
O2C Y6 O4W 92.6(3) 2_565 . ?
O2C Y6 O4W 87.4(3) 1_445 . ?
O4W Y6 O4W 180.0 2_455 . ?
C1A O1A Y1 150.7(9) . . ?
C1A O2A Y4 142.6(7) . 1_665 ?
C4A O3A Y2 143.1(7) . . ?
C4A O4A Y3 163.8(10) . . ?
O1A C1A O2A 124.5(9) . . ?
O1A C1A C2A 119.7(8) . . ?
O2A C1A C2A 115.7(9) . . ?
C3A C2A C1A 123.3(9) . . ?
C3A C2A H2A 118.3 . . ?
C1A C2A H2A 118.3 . . ?
C2A C3A C4A 122.6(9) . . ?
C2A C3A H3A 118.7 . . ?
C4A C3A H3A 118.7 . . ?
O4A C4A O3A 124.5(9) . . ?
O4A C4A C3A 116.7(8) . . ?
O3A C4A C3A 118.9(9) . . ?
C1B O1B Y2 160.8(9) . . ?
C1B O2B Y3 140.7(7) . . ?
C4B O3B Y1 146.4(7) . 1_445 ?
C4B O4B Y4 156.9(8) . . ?
O2B C1B O1B 124.9(9) . . ?
O2B C1B C2B 115.8(9) . . ?
O1B C1B C2B 119.2(8) . . ?
C3B C2B C1B 123.8(10) . . ?
C3B C2B H2B 118.1 . . ?
C1B C2B H2B 118.1 . . ?
C2B C3B C4B 123.2(10) . . ?
C2B C3B H3B 118.4 . . ?
C4B C3B H3B 118.4 . . ?
O3B C4B O4B 124.5(9) . . ?
O3B C4B C3B 118.1(10) . . ?
O4B C4B C3B 117.4(8) . . ?
C1C O1C Y3 153.7(8) . . ?
C1C O2C Y6 140.5(7) . 1_665 ?
C4C O3C Y4 141.1(7) . . ?
C4C O4C Y5 177.8(10) . . ?
O1C C1C O2C 125.5(8) . . ?
O1C C1C C2C 118.3(8) . . ?
O2C C1C C2C 116.0(8) . . ?
C3C C2C C1C 122.5(9) . . ?
C3C C2C H2C 118.8 . . ?
C1C C2C H2C 118.8 . . ?
C2C C3C C4C 123.2(10) . . ?
C2C C3C H3C 118.4 . . ?
C4C C3C H3C 118.4 . . ?
O4C C4C O3C 124.5(9) . . ?
O4C C4C C3C 119.6(8) . . ?
O3C C4C C3C 115.8(9) . . ?
C1D O1D Y4 177.5(6) . . ?
C1D O2D Y5 143.3(7) . . ?
C4D O3D Y3 141.4(7) . 1_445 ?
C4D O4D Y6 170.0(10) . . ?
O1D C1D O2D 124.1(9) . . ?
O1D C1D C2D 118.0(8) . . ?
O2D C1D C2D 117.9(8) . . ?
C3D C2D C1D 121.7(9) . . ?
C3D C2D H2D 119.2 . . ?
C1D C2D H2D 119.2 . . ?
C2D C3D C4D 123.2(9) . . ?
C2D C3D H3D 118.4 . . ?
C4D C3D H3D 118.4 . . ?
O3D C4D O4D 124.3(9) . . ?
O3D C4D C3D 116.4(9) . . ?
O4D C4D C3D 119.3(8) . . ?
C1SA O1SA Y3 144.0(14) . . ?
O1SA C1SA N1SA 137(2) . . ?
O1SA C1SA H1SA 111.3 . . ?
N1SA C1SA H1SA 111.3 . . ?
C1SA N1SA C3SA 120.3(15) . . ?
C1SA N1SA C2SA 118.0(16) . . ?
C3SA N1SA C2SA 120.7(17) . . ?
N1SA C2SA H2SA 109.5 . . ?
N1SA C2SA H2SB 109.5 . . ?
H2SA C2SA H2SB 109.5 . . ?
N1SA C2SA H2SC 109.5 . . ?
H2SA C2SA H2SC 109.5 . . ?
H2SB C2SA H2SC 109.5 . . ?
N1SA C3SA H3SA 109.5 . . ?
N1SA C3SA H3SB 109.5 . . ?
H3SA C3SA H3SB 109.5 . . ?
N1SA C3SA H3SC 109.5 . . ?
H3SA C3SA H3SC 109.5 . . ?
H3SB C3SA H3SC 109.5 . . ?
C1SB O1SB Y3 131.0(10) . . ?
O1SB C1SB N1SB 120.7(15) . . ?
O1SB C1SB H1SB 119.6 . . ?
N1SB C1SB H1SB 119.6 . . ?
C1SB N1SB C2SB 124.2(16) . . ?
C1SB N1SB C3SB 123.5(12) . . ?
C2SB N1SB C3SB 112.4(15) . . ?
N1SB C2SB H2SD 109.5 . . ?
N1SB C2SB H2SE 109.5 . . ?
H2SD C2SB H2SE 109.5 . . ?
N1SB C2SB H2SF 109.5 . . ?
H2SD C2SB H2SF 109.5 . . ?
H2SE C2SB H2SF 109.5 . . ?
N1SB C3SB H3SD 109.5 . . ?
N1SB C3SB H3SE 109.5 . . ?
H3SD C3SB H3SE 109.5 . . ?
N1SB C3SB H3SF 109.5 . . ?
H3SD C3SB H3SF 109.5 . . ?
H3SE C3SB H3SF 109.5 . . ?
C1SC O1SC Y3 139.0(11) . . ?
O1SC C1SC N1SC 128.6(15) . . ?
O1SC C1SC H1SC 115.7 . . ?
N1SC C1SC H1SC 115.7 . . ?
C1SC N1SC C2SC 119.7(14) . . ?
C1SC N1SC C3SC 130.1(16) . . ?
C2SC N1SC C3SC 109.6(18) . . ?
N1SC C2SC H2SG 109.5 . . ?
N1SC C2SC H2SH 109.5 . . ?
H2SG C2SC H2SH 109.5 . . ?
N1SC C2SC H2SI 109.5 . . ?
H2SG C2SC H2SI 109.5 . . ?
H2SH C2SC H2SI 109.5 . . ?
N1SC C3SC H3SG 109.5 . . ?
N1SC C3SC H3SH 109.5 . . ?
H3SG C3SC H3SH 109.5 . . ?
N1SC C3SC H3SI 109.5 . . ?
H3SG C3SC H3SI 109.5 . . ?
H3SH C3SC H3SI 109.5 . . ?
C1SD O1SD Y4 134.4(9) . . ?
O1SD C1SD N1SD 122.8(12) . . ?
O1SD C1SD H1SD 118.6 . . ?
N1SD C1SD H1SD 118.6 . . ?
C1SD N1SD C3SD 121.8(11) . . ?
C1SD N1SD C2SD 121.2(10) . . ?
C3SD N1SD C2SD 116.8(11) . . ?
N1SD C2SD H2SJ 109.5 . . ?
N1SD C2SD H2SK 109.5 . . ?
H2SJ C2SD H2SK 109.5 . . ?
N1SD C2SD H2SL 109.5 . . ?
H2SJ C2SD H2SL 109.5 . . ?
H2SK C2SD H2SL 109.5 . . ?
N1SD C3SD H3SJ 109.5 . . ?
N1SD C3SD H3SK 109.5 . . ?
H3SJ C3SD H3SK 109.5 . . ?
N1SD C3SD H3SL 109.5 . . ?
H3SJ C3SD H3SL 109.5 . . ?
H3SK C3SD H3SL 109.5 . . ?
C1SE O1SE Y4 136.6(10) . . ?
O1SE C1SE N1SE 124.9(14) . . ?
O1SE C1SE H1SE 117.5 . . ?
N1SE C1SE H1SE 117.5 . . ?
C1SE N1SE C2SE 121.9(15) . . ?
C1SE N1SE C3SE 120.0(13) . . ?
C2SE N1SE C3SE 117.8(16) . . ?
N1SE C2SE H2SM 109.5 . . ?
N1SE C2SE H2SN 109.5 . . ?
H2SM C2SE H2SN 109.5 . . ?
N1SE C2SE H2SO 109.5 . . ?
H2SM C2SE H2SO 109.5 . . ?
H2SN C2SE H2SO 109.5 . . ?
N1SE C3SE H3SM 109.5 . . ?
N1SE C3SE H3SN 109.5 . . ?
H3SM C3SE H3SN 109.5 . . ?
N1SE C3SE H3SO 109.5 . . ?
H3SM C3SE H3SO 109.5 . . ?
H3SN C3SE H3SO 109.5 . . ?
C1SF O1SF Y4 141.6(11) . . ?
O1SF C1SF N1SF 130.4(15) . . ?
O1SF C1SF H1SF 114.8 . . ?
N1SF C1SF H1SF 114.8 . . ?
C1SF N1SF C3SF 125.4(15) . . ?
C1SF N1SF C2SF 118.5(14) . . ?
C3SF N1SF C2SF 116.0(17) . . ?
N1SF C2SF H2SP 109.5 . . ?
N1SF C2SF H2SQ 109.5 . . ?
H2SP C2SF H2SQ 109.5 . . ?
N1SF C2SF H2SR 109.5 . . ?
H2SP C2SF H2SR 109.5 . . ?
H2SQ C2SF H2SR 109.5 . . ?
N1SF C3SF H3SP 109.5 . . ?
N1SF C3SF H3SQ 109.5 . . ?
H3SP C3SF H3SQ 109.5 . . ?
N1SF C3SF H3SR 109.5 . . ?
H3SP C3SF H3SR 109.5 . . ?
H3SQ C3SF H3SR 109.5 . . ?

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
Y1 O1A C1A O2A 89.6(17) . . . . ?
Y1 O1A C1A C2A -92.2(15) . . . . ?
Y4 O2A C1A O1A 8(2) 1_665 . . . ?
Y4 O2A C1A C2A -170.6(9) 1_665 . . . ?
O1A C1A C2A C3A 4.6(19) . . . . ?
O2A C1A C2A C3A -177.0(12) . . . . ?
C1A C2A C3A C4A 176.8(10) . . . . ?
Y3 O4A C4A O3A -68(3) . . . . ?
Y3 O4A C4A C3A 112(2) . . . . ?
Y2 O3A C4A O4A -14(2) . . . . ?
Y2 O3A C4A C3A 167.1(9) . . . . ?
C2A C3A C4A O4A -0.4(19) . . . . ?
C2A C3A C4A O3A 178.9(12) . . . . ?
Y3 O2B C1B O1B 6(2) . . . . ?
Y3 O2B C1B C2B -171.3(9) . . . . ?
Y2 O1B C1B O2B -89(2) . . . . ?
Y2 O1B C1B C2B 88(2) . . . . ?
O2B C1B C2B C3B 173.1(13) . . . . ?
O1B C1B C2B C3B -4(2) . . . . ?
C1B C2B C3B C4B -179.3(11) . . . . ?
Y1 O3B C4B O4B 4(2) 1_445 . . . ?
Y1 O3B C4B C3B -175.9(9) 1_445 . . . ?
Y4 O4B C4B O3B 76.7(19) . . . . ?
Y4 O4B C4B C3B -103.6(16) . . . . ?
C2B C3B C4B O3B -167.5(12) . . . . ?
C2B C3B C4B O4B 12.7(18) . . . . ?
Y3 O1C C1C O2C 81.6(17) . . . . ?
Y3 O1C C1C C2C -102.8(15) . . . . ?
Y6 O2C C1C O1C 14(2) 1_665 . . . ?
Y6 O2C C1C C2C -162.1(8) 1_665 . . . ?
O1C C1C C2C C3C 10.8(18) . . . . ?
O2C C1C C2C C3C -173.1(12) . . . . ?
C1C C2C C3C C4C 176.4(11) . . . . ?
Y4 O3C C4C O4C -9(2) . . . . ?
Y4 O3C C4C C3C 172.4(9) . . . . ?
C2C C3C C4C O4C 5(2) . . . . ?
C2C C3C C4C O3C -176.2(12) . . . . ?
Y5 O2D C1D O1D -23(2) . . . . ?
Y5 O2D C1D C2D 159.0(10) . . . . ?
O1D C1D C2D C3D 2.7(19) . . . . ?
O2D C1D C2D C3D -178.9(13) . . . . ?
C1D C2D C3D C4D 176.4(11) . . . . ?
Y3 O3D C4D O4D -1(2) 1_445 . . . ?
Y3 O3D C4D C3D 176.5(9) 1_445 . . . ?
Y6 O4D C4D O3D -87(4) . . . . ?
Y6 O4D C4D C3D 95(4) . . . . ?
C2D C3D C4D O3D 172.5(12) . . . . ?
C2D C3D C4D O4D -9(2) . . . . ?
Y3 O1SA C1SA N1SA 152.8(17) . . . . ?
O1SA C1SA N1SA C3SA 16(3) . . . . ?
O1SA C1SA N1SA C2SA -175(2) . . . . ?
Y3 O1SB C1SB N1SB 177.1(9) . . . . ?
O1SB C1SB N1SB C2SB 178.1(16) . . . . ?
O1SB C1SB N1SB C3SB 0(2) . . . . ?
Y3 O1SC C1SC N1SC 170.8(10) . . . . ?
O1SC C1SC N1SC C2SC -175.7(18) . . . . ?
O1SC C1SC N1SC C3SC -5(3) . . . . ?
Y4 O1SD C1SD N1SD 175.9(8) . . . . ?
O1SD C1SD N1SD C3SD 176.4(11) . . . . ?
O1SD C1SD N1SD C2SD 1.0(18) . . . . ?
Y4 O1SE C1SE N1SE 171.6(9) . . . . ?
O1SE C1SE N1SE C2SE 176.7(14) . . . . ?
O1SE C1SE N1SE C3SE 3(2) . . . . ?
Y4 O1SF C1SF N1SF -170.7(10) . . . . ?
O1SF C1SF N1SF C3SF -177.6(18) . . . . ?
O1SF C1SF N1SF C2SF 5(2) . . . . ?

_refine_diff_density_max         0.319
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.032



