# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_NWU-Tb
_database_code_depnum_ccdc_archive 'CCDC 2216930'
loop_
_audit_author_name
_audit_author_address
'Dan Wu'
;Northwest University
China
;
_audit_update_record             
;
2022-11-02 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2021-05-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C117 H69 N6 O45.5 Tb9'
_chemical_formula_sum            'C117 H69 N6 O45.50 Tb9'
_chemical_formula_weight         3717.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'y, x, z-1/2'
'-x+y, y, z'
'-x, -x+y, z-1/2'
'-y, -x, z'
'x-y, -y, z-1/2'
'x, x-y, z'

_cell_length_a                   22.5962(4)
_cell_length_b                   22.5962(4)
_cell_length_c                   22.7452(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10057.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    176.15
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.173
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1321 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.8272.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3524
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34562
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.071
_diffrn_ambient_temperature      176.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2900
_reflns_number_total             3409
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3409
_refine_ls_number_restraints     261
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+10.1312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0680
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2-C3A = C3A-C4A
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim
Ueq, Uanis(C9A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C10A) \\sim Ueq,
Uanis(N1A) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C7A) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C4A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C3A) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C7)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 N1, N1A, C4, C5, C5A, C6, C6A, C7, C8, C8A, C9, C9A, C10, C10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, N1A, C2, C3, C3A, C4, C4A, C5, C5A, C6, C6A, C7, C7A, C8, C8A, C9, C9A,
 C10, C10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Tb1, O7, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=
 Sof(H7A)=Sof(C8A)=Sof(C9A)=Sof(H9A)=1-FVAR(1)
 Sof(N1A)=Sof(C10A)=Sof(H10A)=0.5*(1-FVAR(2))
 Sof(N1)=Sof(C10)=Sof(H10)=0.5*FVAR(2)
 Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=
 Sof(C8)=Sof(C9)=Sof(H9)=FVAR(1)
 Fixed Sof: O2(0.125) O7(0.5) C19(0.25) H19(0.25)
6.a Riding coordinates:
 C19(H19)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3A), C4(H4), C4A(H4A), C6(H6), C6A(H6A), C7(H7), C7A(H7A),
 C9(H9), C9A(H9A), C10(H10), C10A(H10A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.60935(2) 0.39065(2) 0.33629(2) 0.01769(9) Uani 1 2 d S T P . .
Tb2 Tb 0.76795(2) 0.53590(2) 0.250000 0.02108(10) Uani 1 4 d S T P . .
O1 O 0.666667 0.333333 0.3101(2) 0.0055(10) Uani 1 6 d S T P . .
O2 O 0.8355(3) 0.6709(6) 0.250000 0.056(3) Uani 0.5 4 d S T P . .
O3 O 0.62878(14) 0.49830(13) 0.35776(12) 0.0329(6) Uani 1 1 d . . . . .
O4 O 0.65665(14) 0.45131(13) 0.250000 0.0089(6) Uani 1 2 d S T P . .
O5 O 0.72116(13) 0.58259(13) 0.31392(12) 0.0301(6) Uani 1 1 d . . . . .
O6 O 0.54252(15) 0.27126(7) 0.34135(14) 0.0145(7) Uani 1 2 d S TU P . .
O7 O 0.6350(7) 0.3856(7) 0.4337(3) 0.075(4) Uani 0.5 1 d . U P . .
N1 N 0.6116(5) 0.8058(2) 0.4255(3) 0.0397(19) Uani 0.759(8) 2 d S TU P A 1
N1A N 0.6506(11) 0.8253(5) 0.4323(8) 0.019(4) Uani 0.241(8) 2 d S TU P A 2
C1 C 0.6681(2) 0.55999(18) 0.34475(16) 0.0257(8) Uani 1 1 d . . . . .
C2 C 0.6507(2) 0.6107(2) 0.37014(18) 0.0366(10) Uani 1 1 d D . . . .
C3 C 0.6859(4) 0.6796(4) 0.3572(5) 0.040(2) Uani 0.759(8) 1 d . U P A 1
H3 H 0.722958 0.697096 0.330232 0.048 Uiso 0.759(8) 1 calc R U P A 1
C3A C 0.7035(12) 0.6802(9) 0.3635(17) 0.032(5) Uani 0.241(8) 1 d D U P A 2
H3A H 0.743792 0.691190 0.342121 0.038 Uiso 0.241(8) 1 calc R U P A 2
C4 C 0.6673(4) 0.7234(4) 0.3832(4) 0.045(2) Uani 0.759(8) 1 d . U P A 1
H4 H 0.692900 0.770872 0.374725 0.053 Uiso 0.759(8) 1 calc R U P A 1
C4A C 0.6952(11) 0.7318(12) 0.3887(11) 0.029(5) Uani 0.241(8) 1 d D U P A 2
H4A H 0.724294 0.778058 0.377456 0.035 Uiso 0.241(8) 1 calc R U P A 2
C5 C 0.6120(4) 0.6993(3) 0.4217(3) 0.0385(17) Uani 0.759(8) 1 d . U P A 1
C5A C 0.6449(11) 0.7156(10) 0.4300(9) 0.025(4) Uani 0.241(8) 1 d . U P A 2
C6 C 0.5725(4) 0.6287(4) 0.4306(4) 0.047(2) Uani 0.759(8) 1 d . U P A 1
H6 H 0.533172 0.610825 0.455015 0.056 Uiso 0.759(8) 1 calc R U P A 1
C6A C 0.5999(11) 0.6468(11) 0.4442(10) 0.030(5) Uani 0.241(8) 1 d . U P A 2
H6A H 0.563732 0.634830 0.471359 0.036 Uiso 0.241(8) 1 calc R U P A 2
C7 C 0.5901(5) 0.5851(5) 0.4043(4) 0.038(2) Uani 0.759(8) 1 d . U P A 1
H7 H 0.561498 0.537188 0.408983 0.046 Uiso 0.759(8) 1 calc R U P A 1
C7A C 0.6094(13) 0.5948(15) 0.4171(12) 0.022(5) Uani 0.241(8) 1 d . U P A 2
H7A H 0.586636 0.549549 0.432189 0.026 Uiso 0.241(8) 1 calc R U P A 2
C8 C 0.5951(4) 0.7466(3) 0.4536(3) 0.0444(17) Uani 0.759(8) 1 d . U P A 1
C8A C 0.6394(12) 0.7690(9) 0.4623(8) 0.032(4) Uani 0.241(8) 1 d . U P A 2
C9 C 0.5660(4) 0.7310(3) 0.5092(3) 0.048(2) Uani 0.759(8) 1 d . U P A 1
H9 H 0.556437 0.689463 0.527687 0.058 Uiso 0.759(8) 1 calc R U P A 1
C9A C 0.6236(11) 0.7599(9) 0.5214(7) 0.036(4) Uani 0.241(8) 1 d . U P A 2
H9A H 0.618247 0.720477 0.541168 0.043 Uiso 0.241(8) 1 calc R U P A 2
C10 C 0.5509(5) 0.7754(3) 0.5374(4) 0.050(2) Uani 0.759(8) 2 d S TU P A 1
H10 H 0.530627 0.765314 0.575320 0.060 Uiso 0.759(8) 2 calc R U P A 1
C10A C 0.6156(15) 0.8078(8) 0.5515(12) 0.043(6) Uani 0.241(8) 2 d S TU P A 2
H10A H 0.604706 0.802353 0.592188 0.052 Uiso 0.241(8) 2 calc R U P A 2
C19 C 0.6932(4) 0.3864(7) 0.4558(7) 0.071(4) Uani 0.5 2 d S T P . .
H19 H 0.702541 0.405080 0.494400 0.085 Uiso 0.5 2 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Tb1 3.8854(4) 3_655 ?
Tb1 Tb1 3.9251(5) 16_556 ?
Tb1 Tb1 3.8854(4) 5_665 ?
Tb1 O1 2.3208(12) . ?
Tb1 O3 2.298(2) . ?
Tb1 O3 2.298(2) 22_665 ?
Tb1 O4 2.3255(14) 7_665 ?
Tb1 O4 2.3255(14) . ?
Tb1 O6 2.3447(16) . ?
Tb1 O6 2.3447(16) 5_665 ?
Tb1 O7 2.307(6) 22_665 ?
Tb1 O7 2.307(6) . ?
Tb2 O2 2.642(13) . ?
Tb2 O4 2.274(3) 20_655 ?
Tb2 O4 2.274(3) . ?
Tb2 O5 2.337(3) 16_556 ?
Tb2 O5 2.337(3) . ?
Tb2 O5 2.337(3) 11_655 ?
Tb2 O5 2.337(3) 20_655 ?
Tb2 O6 2.583(3) 5_665 ?
Tb2 O6 2.583(3) 14_666 ?
O3 C1 1.258(4) . ?
O5 C1 1.255(4) . ?
O7 O7 0.47(3) 22_665 ?
O7 C19 1.400(11) 20_655 ?
O7 C19 1.673(12) 3_655 ?
O7 C19 1.400(11) . ?
N1 C8 1.356(7) 24_565 ?
N1 C8 1.356(7) . ?
N1A C8A 1.352(19) . ?
N1A C8A 1.352(19) 24_565 ?
C1 C2 1.501(5) . ?
C2 C3 1.381(9) . ?
C2 C3A 1.429(18) . ?
C2 C7 1.421(10) . ?
C2 C7A 1.34(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(10) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.392(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(10) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.38(3) . ?
C5 C6 1.399(9) . ?
C5 C8 1.490(9) . ?
C5A C6A 1.41(3) . ?
C5A C8A 1.47(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.370(13) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.43(4) . ?
C7 H7 0.9500 . ?
C7A H7A 0.9500 . ?
C8 C9 1.387(8) . ?
C8A C9A 1.38(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(7) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.37(2) . ?
C10 H10 0.9500 . ?
C10A H10A 0.9500 . ?
C19 H19 0.9502 . ?

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
Tb1 Tb1 Tb1 90.0 5_665 16_556 ?
Tb1 Tb1 Tb1 60.0 3_655 5_665 ?
Tb1 Tb1 Tb1 90.0 3_655 16_556 ?
O1 Tb1 Tb1 75.14(11) . 16_556 ?
O1 Tb1 Tb1 33.17(5) . 5_665 ?
O1 Tb1 Tb1 33.17(5) . 3_655 ?
O1 Tb1 O4 83.82(12) . 7_665 ?
O1 Tb1 O4 83.82(12) . . ?
O1 Tb1 O6 65.71(6) . 5_665 ?
O1 Tb1 O6 65.70(6) . . ?
O3 Tb1 Tb1 102.27(7) 22_665 16_556 ?
O3 Tb1 Tb1 109.77(7) 22_665 3_655 ?
O3 Tb1 Tb1 164.37(7) 22_665 5_665 ?
O3 Tb1 Tb1 164.37(7) . 3_655 ?
O3 Tb1 Tb1 102.27(7) . 16_556 ?
O3 Tb1 Tb1 109.77(7) . 5_665 ?
O3 Tb1 O1 141.32(7) 22_665 . ?
O3 Tb1 O1 141.32(7) . . ?
O3 Tb1 O3 77.34(13) 22_665 . ?
O3 Tb1 O4 76.54(9) 22_665 7_665 ?
O3 Tb1 O4 115.00(10) 22_665 . ?
O3 Tb1 O4 115.00(10) . 7_665 ?
O3 Tb1 O4 76.54(9) . . ?
O3 Tb1 O6 76.02(9) . 5_665 ?
O3 Tb1 O6 76.02(9) 22_665 . ?
O3 Tb1 O6 151.62(9) 22_665 5_665 ?
O3 Tb1 O6 151.62(9) . . ?
O3 Tb1 O7 85.9(3) 22_665 22_665 ?
O3 Tb1 O7 85.9(3) . . ?
O3 Tb1 O7 93.1(3) . 22_665 ?
O3 Tb1 O7 93.1(3) 22_665 . ?
O4 Tb1 Tb1 111.08(7) 7_665 5_665 ?
O4 Tb1 Tb1 80.51(7) 7_665 3_655 ?
O4 Tb1 Tb1 80.51(7) . 5_665 ?
O4 Tb1 Tb1 32.44(5) . 16_556 ?
O4 Tb1 Tb1 32.44(5) 7_665 16_556 ?
O4 Tb1 Tb1 111.08(7) . 3_655 ?
O4 Tb1 O4 63.27(11) 7_665 . ?
O4 Tb1 O6 124.15(9) 7_665 5_665 ?
O4 Tb1 O6 67.67(10) . 5_665 ?
O4 Tb1 O6 124.15(9) . . ?
O4 Tb1 O6 67.67(10) 7_665 . ?
O6 Tb1 Tb1 93.94(6) . 5_665 ?
O6 Tb1 Tb1 34.05(6) 5_665 5_665 ?
O6 Tb1 Tb1 92.81(8) 5_665 16_556 ?
O6 Tb1 Tb1 92.81(8) . 16_556 ?
O6 Tb1 Tb1 34.05(6) . 3_655 ?
O6 Tb1 Tb1 93.94(6) 5_665 3_655 ?
O6 Tb1 O6 127.61(12) 5_665 . ?
O7 Tb1 Tb1 163.8(2) . 16_556 ?
O7 Tb1 Tb1 74.0(3) 22_665 3_655 ?
O7 Tb1 Tb1 79.9(3) . 3_655 ?
O7 Tb1 Tb1 163.8(2) 22_665 16_556 ?
O7 Tb1 Tb1 79.9(3) 22_665 5_665 ?
O7 Tb1 Tb1 74.0(3) . 5_665 ?
O7 Tb1 O1 89.7(2) . . ?
O7 Tb1 O1 89.7(2) 22_665 . ?
O7 Tb1 O4 141.9(4) . . ?
O7 Tb1 O4 141.9(4) 22_665 7_665 ?
O7 Tb1 O4 153.2(4) . 7_665 ?
O7 Tb1 O4 153.2(4) 22_665 . ?
O7 Tb1 O6 85.9(4) . . ?
O7 Tb1 O6 75.4(4) . 5_665 ?
O7 Tb1 O6 75.4(4) 22_665 . ?
O7 Tb1 O6 86.0(4) 22_665 5_665 ?
O7 Tb1 O7 11.6(8) . 22_665 ?
Tb1 Tb2 Tb1 59.368(7) 14_666 5_665 ?
Tb1 Tb2 Tb1 58.708(8) 16_556 14_666 ?
Tb1 Tb2 Tb1 88.343(9) 16_556 5_665 ?
O2 Tb2 Tb1 135.829(5) . 14_666 ?
O2 Tb2 Tb1 135.829(5) . 5_665 ?
O2 Tb2 Tb1 135.829(5) . 16_556 ?
O4 Tb2 Tb1 79.28(6) . 14_666 ?
O4 Tb2 Tb1 30.883(19) 20_655 5_665 ?
O4 Tb2 Tb1 30.883(19) 20_655 14_666 ?
O4 Tb2 Tb1 79.28(6) 20_655 16_556 ?
O4 Tb2 Tb1 79.28(6) . 5_665 ?
O4 Tb2 Tb1 30.882(19) . 16_556 ?
O4 Tb2 O2 136.71(7) . . ?
O4 Tb2 O2 136.71(7) 20_655 . ?
O4 Tb2 O4 86.57(14) . 20_655 ?
O4 Tb2 O5 79.60(8) 20_655 11_655 ?
O4 Tb2 O5 138.56(7) 20_655 16_556 ?
O4 Tb2 O5 79.61(8) . 16_556 ?
O4 Tb2 O5 79.60(8) 20_655 20_655 ?
O4 Tb2 O5 79.61(8) . . ?
O4 Tb2 O5 138.56(7) . 20_655 ?
O4 Tb2 O5 138.56(7) . 11_655 ?
O4 Tb2 O5 138.56(7) 20_655 . ?
O4 Tb2 O6 64.37(5) 20_655 5_665 ?
O4 Tb2 O6 64.37(5) . 14_666 ?
O4 Tb2 O6 64.37(5) . 5_665 ?
O4 Tb2 O6 64.37(5) 20_655 14_666 ?
O5 Tb2 Tb1 107.74(7) 16_556 14_666 ?
O5 Tb2 Tb1 104.84(6) 11_655 5_665 ?
O5 Tb2 Tb1 68.89(6) 16_556 16_556 ?
O5 Tb2 Tb1 157.07(6) 20_655 16_556 ?
O5 Tb2 Tb1 68.89(6) 11_655 14_666 ?
O5 Tb2 Tb1 157.08(6) 16_556 5_665 ?
O5 Tb2 Tb1 107.74(7) . 5_665 ?
O5 Tb2 Tb1 107.74(7) 11_655 16_556 ?
O5 Tb2 Tb1 104.84(6) . 16_556 ?
O5 Tb2 Tb1 68.89(6) 20_655 5_665 ?
O5 Tb2 Tb1 104.84(6) 20_655 14_666 ?
O5 Tb2 Tb1 157.08(6) . 14_666 ?
O5 Tb2 O2 66.99(6) 16_556 . ?
O5 Tb2 O2 66.99(6) 20_655 . ?
O5 Tb2 O2 66.99(6) 11_655 . ?
O5 Tb2 O2 66.99(6) . . ?
O5 Tb2 O5 76.95(13) 20_655 11_655 ?
O5 Tb2 O5 76.96(13) 16_556 . ?
O5 Tb2 O5 133.97(13) . 11_655 ?
O5 Tb2 O5 133.97(13) 16_556 20_655 ?
O5 Tb2 O5 85.41(13) 16_556 11_655 ?
O5 Tb2 O5 85.41(13) . 20_655 ?
O5 Tb2 O6 137.12(7) . 14_666 ?
O5 Tb2 O6 74.44(8) 16_556 14_666 ?
O5 Tb2 O6 74.45(8) 11_655 14_666 ?
O5 Tb2 O6 137.12(7) 11_655 5_665 ?
O5 Tb2 O6 137.12(7) 16_556 5_665 ?
O5 Tb2 O6 137.12(7) 20_655 14_666 ?
O5 Tb2 O6 74.45(8) 20_655 5_665 ?
O5 Tb2 O6 74.44(8) . 5_665 ?
O6 Tb2 Tb1 34.46(3) 5_665 5_665 ?
O6 Tb2 Tb1 34.46(3) 14_666 16_556 ?
O6 Tb2 Tb1 88.40(5) 5_665 16_556 ?
O6 Tb2 Tb1 88.41(5) 5_665 14_666 ?
O6 Tb2 Tb1 88.41(5) 14_666 5_665 ?
O6 Tb2 Tb1 34.46(3) 14_666 14_666 ?
O6 Tb2 O2 126.45(6) 5_665 . ?
O6 Tb2 O2 126.45(6) 14_666 . ?
O6 Tb2 O6 107.10(12) 14_666 5_665 ?
Tb1 O1 Tb1 113.67(9) 3_655 . ?
Tb1 O1 Tb1 113.67(9) 5_665 3_655 ?
Tb1 O1 Tb1 113.67(9) 5_665 . ?
C1 O3 Tb1 141.1(2) . . ?
Tb1 O4 Tb1 115.12(11) 16_556 . ?
Tb2 O4 Tb1 118.99(7) . . ?
Tb2 O4 Tb1 118.99(7) . 16_556 ?
C1 O5 Tb2 136.0(2) . . ?
Tb1 O6 Tb1 111.90(12) 3_655 . ?
Tb1 O6 Tb2 106.97(9) 3_655 3_655 ?
Tb1 O6 Tb2 106.97(9) . 3_655 ?
O7 O7 Tb1 84.2(4) 22_665 . ?
O7 O7 C19 118.4(8) 22_665 20_655 ?
O7 O7 C19 118.4(8) 22_665 . ?
O7 O7 C19 47.4(6) 22_665 3_655 ?
C19 O7 Tb1 127.1(9) 20_655 . ?
C19 O7 Tb1 113.3(7) 3_655 . ?
C19 O7 Tb1 127.1(9) . . ?
C19 O7 C19 71.0(11) 20_655 3_655 ?
C19 O7 C19 71.0(11) . 3_655 ?
C19 O7 C19 0.0(14) 20_655 . ?
C8 N1 C8 116.3(7) 24_565 . ?
O3 C1 C2 116.4(3) . . ?
O5 C1 O3 125.8(3) . . ?
O5 C1 C2 117.8(3) . . ?
C3 C2 C1 123.7(5) . . ?
C3 C2 C7 118.0(6) . . ?
C3A C2 C1 113.9(11) . . ?
C7 C2 C1 117.9(5) . . ?
C7A C2 C1 121.0(14) . . ?
C7A C2 C3A 117.6(18) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(8) . . ?
C4 C3 H3 119.8 . . ?
C2 C3A H3A 120.3 . . ?
C4A C3A C2 119(2) . . ?
C4A C3A H3A 120.3 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(7) . . ?
C5 C4 H4 119.3 . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A C3A 120(2) . . ?
C5A C4A H4A 120.1 . . ?
C4 C5 C6 118.2(6) . . ?
C4 C5 C8 121.7(6) . . ?
C6 C5 C8 120.1(6) . . ?
C4A C5A C6A 120(2) . . ?
C4A C5A C8A 121.4(18) . . ?
C6A C5A C8A 118.8(19) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.5(7) . . ?
C7 C6 H6 119.8 . . ?
C5A C6A H6A 120.5 . . ?
C5A C6A C7A 119(2) . . ?
C7A C6A H6A 120.5 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.9(8) . . ?
C6 C7 H7 119.6 . . ?
C2 C7A C6A 119(2) . . ?
C2 C7A H7A 120.3 . . ?
C6A C7A H7A 120.3 . . ?
N1 C8 C5 115.9(6) . . ?
N1 C8 C9 122.8(5) . . ?
C9 C8 C5 121.3(5) . . ?
N1A C8A C5A 117.8(16) . . ?
N1A C8A C9A 123.1(16) . . ?
C9A C8A C5A 119.1(16) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 H9 120.0 . . ?
C8A C9A H9A 120.1 . . ?
C10A C9A C8A 119.7(17) . . ?
C10A C9A H9A 120.1 . . ?
C9 C10 C9 118.0(8) 24_565 . ?
C9 C10 H10 121.0 . . ?
C9 C10 H10 121.0 24_565 . ?
C9A C10A C9A 118(2) 24_565 . ?
C9A C10A H10A 120.9 24_565 . ?
C9A C10A H10A 120.9 . . ?
O7 C19 O7 14.2(9) . 22_665 ?
O7 C19 O7 14.2(9) 20_655 5_665 ?
O7 C19 O7 133.8(12) 22_665 5_665 ?
O7 C19 O7 138.3(13) . 5_665 ?
O7 C19 O7 137.7(14) 20_655 . ?
O7 C19 O7 138.3(13) 20_655 22_665 ?
O7 C19 H19 109.7 20_655 . ?
O7 C19 H19 112.0 5_665 . ?
O7 C19 H19 109.7 . . ?
O7 C19 H19 112.0 22_665 . ?

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
Tb1 O3 C1 O5 -8.1(7) . . . . ?
Tb1 O3 C1 C2 173.8(3) . . . . ?
Tb1 O7 C19 O7 -26(2) . . . 5_665 ?
Tb1 O7 C19 O7 -105.4(11) . . . 22_665 ?
Tb1 O7 C19 O7 -5(3) . . . 20_655 ?
Tb2 O5 C1 O3 14.7(6) . . . . ?
Tb2 O5 C1 C2 -167.3(3) . . . . ?
O3 C1 C2 C3 -175.6(7) . . . . ?
O3 C1 C2 C3A 168.6(17) . . . . ?
O3 C1 C2 C7 -2.7(7) . . . . ?
O3 C1 C2 C7A 19.5(13) . . . . ?
O5 C1 C2 C3 6.2(8) . . . . ?
O5 C1 C2 C3A -9.6(17) . . . . ?
O5 C1 C2 C7 179.1(5) . . . . ?
O5 C1 C2 C7A -158.7(12) . . . . ?
O7 O7 C19 O7 78.9(14) 22_665 . . 5_665 ?
O7 O7 C19 O7 100(2) 22_665 . . 20_655 ?
N1 C8 C9 C10 1.8(13) . . . . ?
N1A C8A C9A C10A 3(4) . . . . ?
C1 C2 C3 C4 -178.8(7) . . . . ?
C1 C2 C3A C4A -176(2) . . . . ?
C1 C2 C7 C6 177.5(6) . . . . ?
C1 C2 C7A C6A 173.0(15) . . . . ?
C2 C3 C4 C5 -1.8(14) . . . . ?
C2 C3A C4A C5A 14(4) . . . . ?
C3 C2 C7 C6 -9.2(12) . . . . ?
C3 C4 C5 C6 -4.1(13) . . . . ?
C3 C4 C5 C8 175.1(8) . . . . ?
C3A C2 C7A C6A 25(3) . . . . ?
C3A C4A C5A C6A -3(3) . . . . ?
C3A C4A C5A C8A 173(2) . . . . ?
C4 C5 C6 C7 3.2(12) . . . . ?
C4 C5 C8 N1 30.3(11) . . . . ?
C4 C5 C8 C9 -148.1(8) . . . . ?
C4A C5A C6A C7A 3(3) . . . . ?
C4A C5A C8A N1A 40(3) . . . . ?
C4A C5A C8A C9A -140(2) . . . . ?
C5 C6 C7 C2 3.4(13) . . . . ?
C5 C8 C9 C10 -179.9(8) . . . . ?
C5A C6A C7A C2 -14(3) . . . . ?
C5A C8A C9A C10A -177(2) . . . . ?
C6 C5 C8 N1 -150.5(8) . . . . ?
C6 C5 C8 C9 31.1(11) . . . . ?
C6A C5A C8A N1A -144(2) . . . . ?
C6A C5A C8A C9A 37(3) . . . . ?
C7 C2 C3 C4 8.3(13) . . . . ?
C7A C2 C3A C4A -26(4) . . . . ?
C8 N1 C8 C5 178.7(5) 24_565 . . . ?
C8 N1 C8 C9 -3.0(14) 24_565 . . . ?
C8 C5 C6 C7 -176.0(7) . . . . ?
C8 C9 C10 C9 -0.5(15) . . . 24_565 ?
C8A N1A C8A C5A 174.6(12) 24_565 . . . ?
C8A N1A C8A C9A -6(4) 24_565 . . . ?
C8A C5A C6A C7A -173.8(19) . . . . ?
C8A C9A C10A C9A 0(4) . . . 24_565 ?
C19 O7 C19 O7 78.9(14) 3_655 . . 5_665 ?
C19 O7 C19 O7 100(2) 3_655 . . 20_655 ?
C19 O7 C19 O7 0.003(16) 3_655 . . 22_665 ?
C19 O7 C19 O7 0(100) 20_655 . . 20_655 ?
C19 O7 C19 O7 0(100) 20_655 . . 5_665 ?
C19 O7 C19 O7 0(14) 20_655 . . 22_665 ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.025 -0.019 -0.003 5401 1297 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_NWU-Y
_database_code_depnum_ccdc_archive 'CCDC 2216931'
loop_
_audit_author_name
_audit_author_address
'Dan Wu'
;Northwest University
China
;
_audit_update_record             
;
2022-11-02 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2022-10-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C117 H69 N6 O45.5 Y9'
_chemical_formula_sum            'C117 H69 N6 O45.50 Y9'
_chemical_formula_weight         3086.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'y, x, z-1/2'
'-x+y, y, z'
'-x, -x+y, z-1/2'
'-y, -x, z'
'x-y, -y, z-1/2'
'x, x-y, z'

_cell_length_a                   22.5233(11)
_cell_length_b                   22.5233(11)
_cell_length_c                   22.7551(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9997.1(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    227.15
_cell_measurement_theta_max      24.992
_cell_measurement_theta_min      2.545
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.634
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1738 before and 0.0805 after correction.
The Ratio of minimum to maximum transmission is 0.7253.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            64794
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.385
_diffrn_reflns_theta_min         2.072
_diffrn_ambient_temperature      227.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2615
_reflns_number_total             3391
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3391
_refine_ls_number_restraints     261
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0797P)²+6.5554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1303
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2-C3A = C3A-C4A
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim
Ueq, Uanis(C9A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C10A) \\sim Ueq,
Uanis(N1A) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C7A) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C4A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C3A) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C7)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 N1, N1A, C4, C5, C5A, C6, C6A, C7, C8, C8A, C9, C9A, C10, C10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, N1A, C2, C3, C3A, C4, C4A, C5, C5A, C6, C6A, C7, C7A, C8, C8A, C9, C9A,
 C10, C10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Y1, O7, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=
 Sof(H7A)=Sof(C8A)=Sof(C9A)=Sof(H9A)=1-FVAR(1)
 Sof(N1A)=Sof(C10A)=Sof(H10A)=0.5*(1-FVAR(2))
 Sof(N1)=Sof(C10)=Sof(H10)=0.5*FVAR(2)
 Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=
 Sof(C8)=Sof(C9)=Sof(H9)=FVAR(1)
 Fixed Sof: O2(0.125) O7(0.5) C11(0.25) H11(0.25)
6.a Riding coordinates:
 C11(H11)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3A), C4(H4), C4A(H4A), C6(H6), C6A(H6A), C7(H7), C7A(H7A),
 C9(H9), C9A(H9A), C10(H10), C10A(H10A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.60993(2) 0.39007(2) 0.33532(2) 0.02349(17) Uani 1 2 d S T P . .
Y2 Y 0.76851(2) 0.53701(3) 0.250000 0.0261(2) Uani 1 4 d S T P . .
O1 O 0.666667 0.333333 0.3099(2) 0.0163(11) Uani 1 6 d S T P . .
O2 O 0.8343(3) 0.6686(5) 0.250000 0.049(3) Uani 0.5 4 d S T P . .
O3 O 0.62716(14) 0.49638(13) 0.35644(15) 0.0545(8) Uani 1 1 d . . . . .
O4 O 0.65754(15) 0.45057(13) 0.250000 0.0226(7) Uani 1 2 d S T P . .
O5 O 0.72063(15) 0.58082(13) 0.31372(14) 0.0489(7) Uani 1 1 d . . . . .
O6 O 0.54383(16) 0.27191(8) 0.34166(16) 0.0335(9) Uani 1 2 d S TU P . .
O7 O 0.6354(7) 0.3873(6) 0.4317(3) 0.095(4) Uani 0.5 1 d . U P . .
N1 N 0.6096(5) 0.8048(2) 0.4237(4) 0.051(2) Uani 0.727(9) 2 d S TU P A 1
N1A N 0.6488(13) 0.8244(6) 0.4314(11) 0.055(5) Uani 0.273(9) 2 d S TU P A 2
C1 C 0.6669(2) 0.55846(19) 0.34419(19) 0.0419(10) Uani 1 1 d . . . . .
C2 C 0.6494(2) 0.6090(2) 0.3692(2) 0.0508(11) Uani 1 1 d D . . . .
C3 C 0.6841(5) 0.6786(4) 0.3555(6) 0.055(3) Uani 0.727(9) 1 d . U P A 1
H3 H 0.720317 0.696101 0.327598 0.066 Uiso 0.727(9) 1 calc R U P A 1
C3A C 0.7036(12) 0.6794(9) 0.3597(16) 0.059(6) Uani 0.273(9) 1 d D U P A 2
H3A H 0.741703 0.688668 0.335580 0.071 Uiso 0.273(9) 1 calc R U P A 2
C4 C 0.6660(4) 0.7218(3) 0.3822(4) 0.054(2) Uani 0.727(9) 1 d . U P A 1
H4 H 0.691971 0.769492 0.374075 0.065 Uiso 0.727(9) 1 calc R U P A 1
C4A C 0.6997(13) 0.7333(12) 0.3859(11) 0.063(6) Uani 0.273(9) 1 d D U P A 2
H4A H 0.730625 0.779552 0.375396 0.075 Uiso 0.273(9) 1 calc R U P A 2
C5 C 0.6113(4) 0.6982(3) 0.4206(4) 0.0492(18) Uani 0.727(9) 1 d . U P A 1
C5A C 0.6462(12) 0.7162(11) 0.4301(11) 0.055(5) Uani 0.273(9) 1 d . U P A 2
C6 C 0.5718(4) 0.6284(4) 0.4299(4) 0.059(2) Uani 0.727(9) 1 d . U P A 1
H6 H 0.532297 0.610862 0.454155 0.070 Uiso 0.727(9) 1 calc R U P A 1
C6A C 0.6015(11) 0.6449(11) 0.4428(10) 0.050(5) Uani 0.273(9) 1 d . U P A 2
H6A H 0.564711 0.632388 0.469493 0.060 Uiso 0.273(9) 1 calc R U P A 2
C7 C 0.5897(5) 0.5843(5) 0.4039(5) 0.052(2) Uani 0.727(9) 1 d . U P A 1
H7 H 0.561337 0.536308 0.409555 0.062 Uiso 0.727(9) 1 calc R U P A 1
C7A C 0.6099(13) 0.5943(16) 0.4178(13) 0.052(6) Uani 0.273(9) 1 d . U P A 2
H7A H 0.588363 0.549549 0.434248 0.062 Uiso 0.273(9) 1 calc R U P A 2
C8 C 0.5943(4) 0.7459(3) 0.4520(3) 0.0552(19) Uani 0.727(9) 1 d . U P A 1
C8A C 0.6367(12) 0.7680(10) 0.4574(9) 0.058(4) Uani 0.273(9) 1 d . U P A 2
C9 C 0.5688(4) 0.7321(3) 0.5089(3) 0.065(2) Uani 0.727(9) 1 d . U P A 1
H9 H 0.559560 0.690506 0.527447 0.078 Uiso 0.727(9) 1 calc R U P A 1
C9A C 0.6259(13) 0.7614(11) 0.5211(9) 0.072(5) Uani 0.273(9) 1 d . U P A 2
H9A H 0.620650 0.721811 0.540693 0.086 Uiso 0.273(9) 1 calc R U P A 2
C10 C 0.5568(6) 0.7784(3) 0.5388(5) 0.067(3) Uani 0.727(9) 2 d S TU P A 1
H10 H 0.540974 0.770485 0.578262 0.080 Uiso 0.727(9) 2 calc R U P A 1
C10A C 0.6234(15) 0.8117(8) 0.5524(13) 0.068(6) Uani 0.273(9) 2 d S TU P A 2
H10A H 0.619982 0.809991 0.594098 0.081 Uiso 0.273(9) 2 calc R U P A 2
C11 C 0.6951(4) 0.3901(8) 0.4528(8) 0.090(5) Uani 0.5 2 d S T P . .
H11 H 0.704410 0.408820 0.491332 0.109 Uiso 0.5 2 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Y1 3.8334(7) 5_665 ?
Y1 Y1 3.8830(10) 16_556 ?
Y1 Y1 3.8334(7) 3_655 ?
Y1 O1 2.2875(14) . ?
Y1 O3 2.277(2) 22_665 ?
Y1 O3 2.277(2) . ?
Y1 O4 2.3054(15) 7_665 ?
Y1 O4 2.3055(15) . ?
Y1 O6 2.3146(17) . ?
Y1 O6 2.3146(18) 5_665 ?
Y1 O7 2.275(7) 22_665 ?
Y1 O7 2.274(7) . ?
Y2 O2 2.566(10) . ?
Y2 O4 2.274(3) . ?
Y2 O4 2.274(3) 20_655 ?
Y2 O5 2.303(3) . ?
Y2 O5 2.303(3) 20_655 ?
Y2 O5 2.303(3) 16_556 ?
Y2 O5 2.303(3) 11_655 ?
Y2 O6 2.615(4) 14_666 ?
Y2 O6 2.615(4) 5_665 ?
O3 C1 1.258(5) . ?
O5 C1 1.261(5) . ?
O7 O7 0.51(3) 22_665 ?
O7 C11 1.399(11) 20_655 ?
O7 C11 1.399(11) . ?
O7 C11 1.714(13) 3_655 ?
N1 C8 1.354(7) 24_565 ?
N1 C8 1.354(7) . ?
N1A C8A 1.30(2) . ?
N1A C8A 1.30(2) 24_565 ?
C1 C2 1.491(5) . ?
C2 C3 1.392(9) . ?
C2 C3A 1.453(18) . ?
C2 C7 1.413(11) . ?
C2 C7A 1.35(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(9) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.394(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(10) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.47(3) . ?
C5 C6 1.381(10) . ?
C5 C8 1.493(9) . ?
C5A C6A 1.43(3) . ?
C5A C8A 1.43(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(13) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.37(4) . ?
C7 H7 0.9500 . ?
C7A H7A 0.9500 . ?
C8 C9 1.388(10) . ?
C8A C9A 1.46(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(8) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.36(2) . ?
C10 H10 0.9500 . ?
C10A H10A 0.9500 . ?
C11 H11 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
Y1 Y1 Y1 60.0 5_665 3_655 ?
Y1 Y1 Y1 90.0 3_655 16_556 ?
Y1 Y1 Y1 90.0 5_665 16_556 ?
O1 Y1 Y1 33.08(5) . 3_655 ?
O1 Y1 Y1 33.08(5) . 5_665 ?
O1 Y1 Y1 75.36(13) . 16_556 ?
O1 Y1 O4 83.85(13) . . ?
O1 Y1 O4 83.85(13) . 7_665 ?
O1 Y1 O6 65.88(7) . 5_665 ?
O1 Y1 O6 65.88(7) . . ?
O3 Y1 Y1 110.82(7) . 5_665 ?
O3 Y1 Y1 165.08(8) . 3_655 ?
O3 Y1 Y1 102.18(9) 22_665 16_556 ?
O3 Y1 Y1 165.08(8) 22_665 5_665 ?
O3 Y1 Y1 102.18(9) . 16_556 ?
O3 Y1 Y1 110.82(7) 22_665 3_655 ?
O3 Y1 O1 142.34(7) 22_665 . ?
O3 Y1 O1 142.34(7) . . ?
O3 Y1 O3 75.31(14) . 22_665 ?
O3 Y1 O4 114.64(11) 22_665 . ?
O3 Y1 O4 114.65(11) . 7_665 ?
O3 Y1 O4 76.81(10) . . ?
O3 Y1 O4 76.81(10) 22_665 7_665 ?
O3 Y1 O6 150.37(10) 22_665 5_665 ?
O3 Y1 O6 150.37(10) . . ?
O3 Y1 O6 76.93(10) 22_665 . ?
O3 Y1 O6 76.93(10) . 5_665 ?
O4 Y1 Y1 32.63(6) . 16_556 ?
O4 Y1 Y1 111.01(7) . 3_655 ?
O4 Y1 Y1 32.63(6) 7_665 16_556 ?
O4 Y1 Y1 80.24(7) 7_665 3_655 ?
O4 Y1 Y1 111.01(7) 7_665 5_665 ?
O4 Y1 Y1 80.24(7) . 5_665 ?
O4 Y1 O4 63.75(11) 7_665 . ?
O4 Y1 O6 68.09(12) 7_665 . ?
O4 Y1 O6 125.01(11) 7_665 5_665 ?
O4 Y1 O6 125.01(11) . . ?
O4 Y1 O6 68.09(12) . 5_665 ?
O6 Y1 Y1 93.92(6) 5_665 3_655 ?
O6 Y1 Y1 93.92(7) . 5_665 ?
O6 Y1 Y1 93.57(9) . 16_556 ?
O6 Y1 Y1 34.10(6) . 3_655 ?
O6 Y1 Y1 93.57(9) 5_665 16_556 ?
O6 Y1 Y1 34.09(6) 5_665 5_665 ?
O6 Y1 O6 127.41(14) 5_665 . ?
O7 Y1 Y1 81.2(3) . 3_655 ?
O7 Y1 Y1 164.5(3) . 16_556 ?
O7 Y1 Y1 164.5(3) 22_665 16_556 ?
O7 Y1 Y1 74.6(3) 22_665 3_655 ?
O7 Y1 Y1 81.2(3) 22_665 5_665 ?
O7 Y1 Y1 74.6(3) . 5_665 ?
O7 Y1 O1 90.5(3) 22_665 . ?
O7 Y1 O1 90.5(3) . . ?
O7 Y1 O3 85.0(3) 22_665 22_665 ?
O7 Y1 O3 92.9(3) 22_665 . ?
O7 Y1 O3 85.0(3) . . ?
O7 Y1 O3 92.9(3) . 22_665 ?
O7 Y1 O4 153.8(4) . 7_665 ?
O7 Y1 O4 153.8(4) 22_665 . ?
O7 Y1 O4 141.2(4) 22_665 7_665 ?
O7 Y1 O4 141.2(4) . . ?
O7 Y1 O6 74.5(4) . 5_665 ?
O7 Y1 O6 86.2(3) . . ?
O7 Y1 O6 86.2(3) 22_665 5_665 ?
O7 Y1 O6 74.5(4) 22_665 . ?
O7 Y1 O7 12.9(7) . 22_665 ?
Y1 Y2 Y1 57.941(14) 14_666 16_556 ?
Y1 Y2 Y1 58.765(15) 14_666 5_665 ?
Y1 Y2 Y1 87.171(17) 5_665 16_556 ?
O2 Y2 Y1 136.414(8) . 16_556 ?
O2 Y2 Y1 136.414(8) . 14_666 ?
O2 Y2 Y1 136.414(8) . 5_665 ?
O2 Y2 O6 127.09(7) . 14_666 ?
O2 Y2 O6 127.09(7) . 5_665 ?
O4 Y2 Y1 77.76(6) . 5_665 ?
O4 Y2 Y1 30.45(2) 20_655 5_665 ?
O4 Y2 Y1 77.76(6) . 14_666 ?
O4 Y2 Y1 30.45(2) . 16_556 ?
O4 Y2 Y1 77.76(6) 20_655 16_556 ?
O4 Y2 Y1 30.45(2) 20_655 14_666 ?
O4 Y2 O2 137.86(7) 20_655 . ?
O4 Y2 O2 137.86(7) . . ?
O4 Y2 O4 84.29(14) 20_655 . ?
O4 Y2 O5 79.46(9) 20_655 20_655 ?
O4 Y2 O5 137.15(8) 20_655 . ?
O4 Y2 O5 137.15(8) . 11_655 ?
O4 Y2 O5 79.46(9) 20_655 11_655 ?
O4 Y2 O5 137.15(8) . 20_655 ?
O4 Y2 O5 137.15(8) 20_655 16_556 ?
O4 Y2 O5 79.47(9) . . ?
O4 Y2 O5 79.46(9) . 16_556 ?
O4 Y2 O6 63.44(6) 20_655 5_665 ?
O4 Y2 O6 63.44(6) . 5_665 ?
O4 Y2 O6 63.44(6) . 14_666 ?
O4 Y2 O6 63.44(6) 20_655 14_666 ?
O5 Y2 Y1 155.27(7) . 14_666 ?
O5 Y2 Y1 106.89(8) 16_556 14_666 ?
O5 Y2 Y1 68.24(7) 20_655 5_665 ?
O5 Y2 Y1 68.24(7) 11_655 14_666 ?
O5 Y2 Y1 155.27(7) 16_556 5_665 ?
O5 Y2 Y1 106.89(8) 11_655 16_556 ?
O5 Y2 Y1 104.31(7) 11_655 5_665 ?
O5 Y2 Y1 155.27(7) 20_655 16_556 ?
O5 Y2 Y1 104.31(7) 20_655 14_666 ?
O5 Y2 Y1 106.89(8) . 5_665 ?
O5 Y2 Y1 104.31(7) . 16_556 ?
O5 Y2 Y1 68.24(7) 16_556 16_556 ?
O5 Y2 O2 68.22(7) 16_556 . ?
O5 Y2 O2 68.22(7) 20_655 . ?
O5 Y2 O2 68.22(7) . . ?
O5 Y2 O2 68.22(7) 11_655 . ?
O5 Y2 O5 86.09(15) 20_655 . ?
O5 Y2 O5 136.44(14) 20_655 16_556 ?
O5 Y2 O5 136.44(14) 11_655 . ?
O5 Y2 O5 78.05(16) 20_655 11_655 ?
O5 Y2 O5 78.05(15) . 16_556 ?
O5 Y2 O5 86.09(15) 11_655 16_556 ?
O5 Y2 O6 136.55(7) 20_655 14_666 ?
O5 Y2 O6 73.83(9) 16_556 14_666 ?
O5 Y2 O6 136.55(7) 16_556 5_665 ?
O5 Y2 O6 73.83(9) . 5_665 ?
O5 Y2 O6 136.55(7) 11_655 5_665 ?
O5 Y2 O6 136.56(7) . 14_666 ?
O5 Y2 O6 73.83(9) 20_655 5_665 ?
O5 Y2 O6 73.83(9) 11_655 14_666 ?
O6 Y2 Y1 34.08(3) 14_666 14_666 ?
O6 Y2 Y1 87.39(6) 14_666 5_665 ?
O6 Y2 Y1 87.39(6) 5_665 16_556 ?
O6 Y2 Y1 87.39(6) 5_665 14_666 ?
O6 Y2 Y1 34.09(3) 14_666 16_556 ?
O6 Y2 Y1 34.08(3) 5_665 5_665 ?
O6 Y2 O6 105.82(14) 14_666 5_665 ?
Y1 O1 Y1 113.84(10) 5_665 . ?
Y1 O1 Y1 113.84(10) 5_665 3_655 ?
Y1 O1 Y1 113.84(10) 3_655 . ?
C1 O3 Y1 140.8(3) . . ?
Y1 O4 Y1 114.73(11) 16_556 . ?
Y2 O4 Y1 119.56(7) . 16_556 ?
Y2 O4 Y1 119.56(7) . . ?
C1 O5 Y2 137.5(2) . . ?
Y1 O6 Y1 111.81(13) 3_655 . ?
Y1 O6 Y2 106.64(11) . 3_655 ?
Y1 O6 Y2 106.64(11) 3_655 3_655 ?
O7 O7 Y1 83.6(4) 22_665 . ?
O7 O7 C11 120.2(8) 22_665 20_655 ?
O7 O7 C11 120.2(8) 22_665 . ?
O7 O7 C11 44.9(6) 22_665 3_655 ?
C11 O7 Y1 125.4(10) 20_655 . ?
C11 O7 Y1 125.4(10) . . ?
C11 O7 Y1 110.3(8) 3_655 . ?
C11 O7 C11 75.3(12) . 3_655 ?
C11 O7 C11 75.3(12) 20_655 3_655 ?
C11 O7 C11 0.0(18) 20_655 . ?
C8 N1 C8 116.8(8) 24_565 . ?
O3 C1 O5 124.9(3) . . ?
O3 C1 C2 116.9(4) . . ?
O5 C1 C2 118.1(4) . . ?
C3 C2 C1 124.1(5) . . ?
C3 C2 C7 117.2(6) . . ?
C3A C2 C1 112.2(11) . . ?
C7 C2 C1 118.3(5) . . ?
C7A C2 C1 121.1(15) . . ?
C7A C2 C3A 118.7(18) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(8) . . ?
C4 C3 H3 120.0 . . ?
C2 C3A H3A 119.9 . . ?
C4A C3A C2 120(2) . . ?
C4A C3A H3A 119.9 . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.1(7) . . ?
C5 C4 H4 118.9 . . ?
C3A C4A H4A 121.1 . . ?
C3A C4A C5A 118(2) . . ?
C5A C4A H4A 121.1 . . ?
C4 C5 C8 121.8(6) . . ?
C6 C5 C4 118.5(6) . . ?
C6 C5 C8 119.7(6) . . ?
C6A C5A C4A 117(2) . . ?
C8A C5A C4A 121.6(19) . . ?
C8A C5A C6A 121(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.1(8) . . ?
C7 C6 H6 120.0 . . ?
C5A C6A H6A 118.8 . . ?
C7A C6A C5A 122(2) . . ?
C7A C6A H6A 118.8 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.3(8) . . ?
C6 C7 H7 119.4 . . ?
C2 C7A C6A 119(3) . . ?
C2 C7A H7A 120.6 . . ?
C6A C7A H7A 120.6 . . ?
N1 C8 C5 116.5(6) . . ?
N1 C8 C9 122.5(6) . . ?
C9 C8 C5 120.7(6) . . ?
N1A C8A C5A 124(2) . . ?
N1A C8A C9A 119.5(19) . . ?
C5A C8A C9A 115.6(18) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(6) . . ?
C10 C9 H9 119.9 . . ?
C8A C9A H9A 119.8 . . ?
C10A C9A C8A 120.5(19) . . ?
C10A C9A H9A 119.8 . . ?
C9 C10 C9 117.3(9) 24_565 . ?
C9 C10 H10 121.4 . . ?
C9 C10 H10 121.4 24_565 . ?
C9A C10A C9A 117(3) . 24_565 ?
C9A C10A H10A 121.6 24_565 . ?
C9A C10A H10A 121.6 . . ?
O7 C11 O7 138.7(15) . 5_665 ?
O7 C11 O7 138.7(15) 20_655 22_665 ?
O7 C11 O7 132.4(14) 5_665 22_665 ?
O7 C11 O7 14.9(9) . 22_665 ?
O7 C11 O7 139.5(17) 20_655 . ?
O7 C11 O7 14.9(9) 20_655 5_665 ?
O7 C11 H11 109.4 20_655 . ?
O7 C11 H11 111.7 5_665 . ?
O7 C11 H11 111.7 22_665 . ?
O7 C11 H11 109.4 . . ?

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 O3 C1 O5 -6.4(8) . . . . ?
Y1 O3 C1 C2 175.3(3) . . . . ?
Y1 O7 C11 O7 -32(2) . . . 5_665 ?
Y1 O7 C11 O7 -9(3) . . . 20_655 ?
Y1 O7 C11 O7 -104.8(11) . . . 22_665 ?
Y2 O5 C1 O3 15.6(7) . . . . ?
Y2 O5 C1 C2 -166.1(3) . . . . ?
O3 C1 C2 C3 -173.7(7) . . . . ?
O3 C1 C2 C3A 171.5(16) . . . . ?
O3 C1 C2 C7 -0.8(8) . . . . ?
O3 C1 C2 C7A 23.0(14) . . . . ?
O5 C1 C2 C3 7.9(9) . . . . ?
O5 C1 C2 C3A -6.9(17) . . . . ?
O5 C1 C2 C7 -179.2(6) . . . . ?
O5 C1 C2 C7A -155.4(13) . . . . ?
O7 O7 C11 O7 72.5(18) 22_665 . . 5_665 ?
O7 O7 C11 O7 95(2) 22_665 . . 20_655 ?
N1 C8 C9 C10 1.3(14) . . . . ?
N1A C8A C9A C10A 5(4) . . . . ?
C1 C2 C3 C4 -177.7(7) . . . . ?
C1 C2 C3A C4A -173(2) . . . . ?
C1 C2 C7 C6 177.9(7) . . . . ?
C1 C2 C7A C6A 172.9(16) . . . . ?
C2 C3 C4 C5 -3.6(16) . . . . ?
C2 C3A C4A C5A 10(4) . . . . ?
C3 C2 C7 C6 -8.7(13) . . . . ?
C3 C4 C5 C6 -3.2(14) . . . . ?
C3 C4 C5 C8 176.7(9) . . . . ?
C3A C2 C7A C6A 26(3) . . . . ?
C3A C4A C5A C6A 0(3) . . . . ?
C3A C4A C5A C8A -177(2) . . . . ?
C4 C5 C6 C7 3.9(13) . . . . ?
C4 C5 C8 N1 30.6(12) . . . . ?
C4 C5 C8 C9 -144.7(9) . . . . ?
C4A C5A C6A C7A 4(3) . . . . ?
C4A C5A C8A N1A 32(3) . . . . ?
C4A C5A C8A C9A -136(2) . . . . ?
C5 C6 C7 C2 2.1(14) . . . . ?
C5 C8 C9 C10 176.3(9) . . . . ?
C5A C6A C7A C2 -17(3) . . . . ?
C5A C8A C9A C10A 173(2) . . . . ?
C6 C5 C8 N1 -149.5(8) . . . . ?
C6 C5 C8 C9 35.2(12) . . . . ?
C6A C5A C8A N1A -145(2) . . . . ?
C6A C5A C8A C9A 47(3) . . . . ?
C7 C2 C3 C4 9.4(14) . . . . ?
C7A C2 C3A C4A -23(4) . . . . ?
C8 N1 C8 C5 180.0(5) 24_565 . . . ?
C8 N1 C8 C9 -4.8(15) 24_565 . . . ?
C8 C5 C6 C7 -176.0(8) . . . . ?
C8 C9 C10 C9 2.3(17) . . . 24_565 ?
C8A N1A C8A C5A 177.3(15) 24_565 . . . ?
C8A N1A C8A C9A -15(4) 24_565 . . . ?
C8A C5A C6A C7A -179(2) . . . . ?
C8A C9A C10A C9A 5(5) . . . 24_565 ?
C11 O7 C11 O7 95(2) 3_655 . . 20_655 ?
C11 O7 C11 O7 0(13) 20_655 . . 22_665 ?
C11 O7 C11 O7 72.5(18) 3_655 . . 5_665 ?
C11 O7 C11 O7 0(100) 20_655 . . 5_665 ?
C11 O7 C11 O7 -0.009(14) 3_655 . . 22_665 ?
C11 O7 C11 O7 0(100) 20_655 . . 20_655 ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.017 -0.013 -0.002 4459 580 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_NWU-Dy
_database_code_depnum_ccdc_archive 'CCDC 2216932'
loop_
_audit_author_name
_audit_author_address
'Dan Wu'
;Northwest University
China
;
_audit_update_record             
;
2022-11-02 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2022-10-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C117 H69 Dy9 N6 O45.5'
_chemical_formula_sum            'C117 H69 Dy9 N6 O45.50'
_chemical_formula_weight         3749.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'y, x, z-1/2'
'-x+y, y, z'
'-x, -x+y, z-1/2'
'-y, -x, z'
'x-y, -y, z-1/2'
'x, x-y, z'

_cell_length_a                   22.6331(9)
_cell_length_b                   22.6331(9)
_cell_length_c                   22.6392(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10043.4(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9656
_cell_measurement_temperature    176.15
_cell_measurement_theta_max      25.379
_cell_measurement_theta_min      2.265
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.357
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1183 before and 0.0635 after correction.
The Ratio of minimum to maximum transmission is 0.7947.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3542
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            66446
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.380
_diffrn_reflns_theta_min         2.078
_diffrn_ambient_temperature      176.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2916
_reflns_number_total             3411
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.854
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3411
_refine_ls_number_restraints     282
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+24.8649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0766
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2-C3A = C3A-C4A
 1.4 with sigma of 0.02
3. Rigid bond restraints
 Dy1, O7, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.01
Uanis(O4) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N1) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim
Ueq, Uanis(C9A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C10A) \\sim Ueq,
Uanis(N1A) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C7A) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C4A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C3A) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C7)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 N1, N1A, C4, C5, C5A, C6, C6A, C7, C8, C8A, C9, C9A, C10, C10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Dy1, O7, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, N1A, C2, C3, C3A, C4, C4A, C5, C5A, C6, C6A, C7, C7A, C8, C8A, C9, C9A,
 C10, C10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=
 Sof(H7A)=Sof(C8A)=Sof(C9A)=Sof(H9A)=1-FVAR(1)
 Sof(N1A)=Sof(C10A)=Sof(H10A)=0.5*(1-FVAR(2))
 Sof(N1)=Sof(C10)=Sof(H10)=0.5*FVAR(2)
 Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=
 Sof(C8)=Sof(C9)=Sof(H9)=FVAR(1)
 Fixed Sof: O2(0.125) O7(0.5) C11(0.25) H11(0.25)
7.a Riding coordinates:
 C11(H11)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3A), C4(H4), C4A(H4A), C6(H6), C6A(H6A), C7(H7), C7A(H7A),
 C9(H9), C9A(H9A), C10(H10), C10A(H10A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.60945(2) 0.39055(2) 0.33672(2) 0.01827(10) Uani 1 2 d S TU P . .
Dy2 Dy 0.76793(2) 0.53587(2) 0.250000 0.02172(11) Uani 1 4 d S T P . .
O1 O 0.666667 0.333333 0.3103(2) 0.0020(8) Uani 1 6 d S TU P . .
O2 O 0.8349(3) 0.6698(6) 0.250000 0.045(3) Uani 0.5 4 d S T P . .
O3 O 0.62842(15) 0.49812(14) 0.35814(14) 0.0323(7) Uani 1 1 d . . . . .
O4 O 0.65664(15) 0.45116(15) 0.250000 0.0087(6) Uani 1 2 d S TU P . .
O5 O 0.72066(15) 0.58201(14) 0.31415(13) 0.0304(7) Uani 1 1 d . . . . .
O6 O 0.54263(16) 0.27131(8) 0.34149(15) 0.0148(8) Uani 1 2 d S TU P . .
O7 O 0.6367(4) 0.3871(4) 0.4342(3) 0.059(3) Uani 0.5 1 d . U P . .
N1 N 0.6100(5) 0.8050(3) 0.4242(4) 0.038(2) Uani 0.743(10) 2 d S TU P A 1
N1A N 0.6462(12) 0.8231(6) 0.4299(10) 0.026(4) Uani 0.257(10) 2 d S TU P A 2
C1 C 0.6679(2) 0.5597(2) 0.34484(17) 0.0254(9) Uani 1 1 d . . . . .
C2 C 0.6497(2) 0.6103(2) 0.3697(2) 0.0341(10) Uani 1 1 d D . . . .
C3 C 0.6844(5) 0.6788(4) 0.3561(6) 0.037(3) Uani 0.743(10) 1 d . U P A 1
H3 H 0.720967 0.696122 0.328585 0.045 Uiso 0.743(10) 1 calc R U P A 1
C3A C 0.7016(13) 0.6797(9) 0.3609(17) 0.030(5) Uani 0.257(10) 1 d D U P A 2
H3A H 0.740675 0.690177 0.337819 0.036 Uiso 0.257(10) 1 calc R U P A 2
C4 C 0.6661(5) 0.7220(4) 0.3822(4) 0.043(2) Uani 0.743(10) 1 d . U P A 1
H4 H 0.691632 0.769380 0.373411 0.052 Uiso 0.743(10) 1 calc R U P A 1
C4A C 0.6945(11) 0.7319(12) 0.3861(12) 0.031(5) Uani 0.257(10) 1 d D U P A 2
H4A H 0.723856 0.778090 0.374890 0.037 Uiso 0.257(10) 1 calc R U P A 2
C5 C 0.6111(4) 0.6986(4) 0.4213(4) 0.0366(18) Uani 0.743(10) 1 d . U P A 1
C5A C 0.6431(11) 0.7150(11) 0.4286(11) 0.031(4) Uani 0.257(10) 1 d . U P A 2
C6 C 0.5723(5) 0.6293(4) 0.4300(4) 0.041(2) Uani 0.743(10) 1 d . U P A 1
H6 H 0.533056 0.611471 0.454473 0.050 Uiso 0.743(10) 1 calc R U P A 1
C6A C 0.5987(12) 0.6454(12) 0.4448(11) 0.033(5) Uani 0.257(10) 1 d . U P A 2
H6A H 0.563630 0.633456 0.473265 0.040 Uiso 0.257(10) 1 calc R U P A 2
C7 C 0.5898(5) 0.5857(6) 0.4035(5) 0.037(2) Uani 0.743(10) 1 d . U P A 1
H7 H 0.560898 0.537823 0.408084 0.044 Uiso 0.743(10) 1 calc R U P A 1
C7A C 0.6088(14) 0.5938(16) 0.4167(13) 0.027(5) Uani 0.257(10) 1 d . U P A 2
H7A H 0.586472 0.548502 0.431523 0.032 Uiso 0.257(10) 1 calc R U P A 2
C8 C 0.5945(5) 0.7462(4) 0.4531(3) 0.0403(18) Uani 0.743(10) 1 d . U P A 1
C8A C 0.6349(13) 0.7664(10) 0.4616(9) 0.035(4) Uani 0.257(10) 1 d . U P A 2
C9 C 0.5668(4) 0.7308(3) 0.5089(3) 0.048(2) Uani 0.743(10) 1 d . U P A 1
H9 H 0.558340 0.690007 0.528145 0.057 Uiso 0.743(10) 1 calc R U P A 1
C9A C 0.6209(12) 0.7598(10) 0.5206(8) 0.041(5) Uani 0.257(10) 1 d . U P A 2
H9A H 0.619737 0.723353 0.542355 0.049 Uiso 0.257(10) 1 calc R U P A 2
C10 C 0.5519(6) 0.7759(3) 0.5362(4) 0.047(3) Uani 0.743(10) 2 d S TU P A 1
H10 H 0.531132 0.765566 0.574143 0.057 Uiso 0.743(10) 2 calc R U P A 1
C10A C 0.6089(17) 0.8045(8) 0.5470(13) 0.045(6) Uani 0.257(10) 2 d S TU P A 2
H10A H 0.591202 0.795601 0.586026 0.054 Uiso 0.257(10) 2 calc R U P A 2
C11 C 0.6945(3) 0.3890(7) 0.4599(5) 0.0397(17) Uani 0.5 2 d S TU P . .
H11 H 0.703888 0.407780 0.498416 0.048 Uiso 0.5 2 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.8848(4) 3_655 ?
Dy1 Dy1 3.9268(5) 16_556 ?
Dy1 Dy1 3.8848(4) 5_665 ?
Dy1 O1 2.3214(13) . ?
Dy1 O3 2.303(3) . ?
Dy1 O3 2.303(3) 22_665 ?
Dy1 O4 2.3263(16) 7_665 ?
Dy1 O4 2.3264(16) . ?
Dy1 O6 2.3453(18) 5_665 ?
Dy1 O6 2.3452(18) . ?
Dy1 O7 2.304(6) 22_665 ?
Dy1 O7 2.304(6) . ?
Dy2 O2 2.626(13) . ?
Dy2 O4 2.279(3) . ?
Dy2 O4 2.279(3) 20_655 ?
Dy2 O5 2.337(3) . ?
Dy2 O5 2.337(3) 20_655 ?
Dy2 O5 2.337(3) 11_655 ?
Dy2 O5 2.337(3) 16_556 ?
Dy2 O6 2.580(4) 5_665 ?
Dy2 O6 2.580(4) 14_666 ?
O3 C1 1.259(5) . ?
O5 C1 1.249(5) . ?
O7 O7 0.538(15) 22_665 ?
O7 C11 1.411(8) . ?
O7 C11 1.735(9) 3_655 ?
O7 C11 1.411(8) 20_655 ?
N1 C8 1.361(8) 24_565 ?
N1 C8 1.361(8) . ?
N1A C8A 1.38(2) . ?
N1A C8A 1.38(2) 24_565 ?
C1 C2 1.507(5) . ?
C2 C3 1.378(10) . ?
C2 C3A 1.429(18) . ?
C2 C7 1.406(11) . ?
C2 C7A 1.33(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(10) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.392(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(10) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.41(3) . ?
C5 C6 1.376(10) . ?
C5 C8 1.491(9) . ?
C5A C6A 1.43(3) . ?
C5A C8A 1.47(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.372(14) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.45(4) . ?
C7 H7 0.9500 . ?
C7A H7A 0.9500 . ?
C8 C9 1.376(9) . ?
C8A C9A 1.36(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(8) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.31(2) . ?
C10 H10 0.9500 . ?
C10A H10A 0.9500 . ?
C11 H11 0.9471 . ?

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
Dy1 Dy1 Dy1 90.000(1) 5_665 16_556 ?
Dy1 Dy1 Dy1 60.0 3_655 5_665 ?
Dy1 Dy1 Dy1 90.000(1) 3_655 16_556 ?
O1 Dy1 Dy1 33.20(5) . 5_665 ?
O1 Dy1 Dy1 33.20(5) . 3_655 ?
O1 Dy1 Dy1 75.06(11) . 16_556 ?
O1 Dy1 O4 83.78(12) . 7_665 ?
O1 Dy1 O4 83.78(12) . . ?
O1 Dy1 O6 65.71(7) . 5_665 ?
O1 Dy1 O6 65.71(7) . . ?
O3 Dy1 Dy1 110.01(7) . 5_665 ?
O3 Dy1 Dy1 164.61(8) 22_665 5_665 ?
O3 Dy1 Dy1 110.01(7) 22_665 3_655 ?
O3 Dy1 Dy1 102.16(8) . 16_556 ?
O3 Dy1 Dy1 164.61(8) . 3_655 ?
O3 Dy1 Dy1 102.16(8) 22_665 16_556 ?
O3 Dy1 O1 141.54(7) . . ?
O3 Dy1 O1 141.54(7) 22_665 . ?
O3 Dy1 O3 76.91(14) . 22_665 ?
O3 Dy1 O4 114.74(11) . 7_665 ?
O3 Dy1 O4 76.49(10) 22_665 7_665 ?
O3 Dy1 O4 76.49(10) . . ?
O3 Dy1 O4 114.74(11) 22_665 . ?
O3 Dy1 O6 151.53(10) 22_665 5_665 ?
O3 Dy1 O6 76.25(10) . 5_665 ?
O3 Dy1 O6 151.53(10) . . ?
O3 Dy1 O6 76.25(10) 22_665 . ?
O3 Dy1 O7 93.9(2) 22_665 . ?
O3 Dy1 O7 85.6(2) . . ?
O3 Dy1 O7 85.6(2) 22_665 22_665 ?
O3 Dy1 O7 93.9(2) . 22_665 ?
O4 Dy1 Dy1 111.11(7) 7_665 5_665 ?
O4 Dy1 Dy1 111.11(7) . 3_655 ?
O4 Dy1 Dy1 32.44(6) . 16_556 ?
O4 Dy1 Dy1 80.55(7) 7_665 3_655 ?
O4 Dy1 Dy1 80.55(7) . 5_665 ?
O4 Dy1 Dy1 32.44(6) 7_665 16_556 ?
O4 Dy1 O4 63.25(12) 7_665 . ?
O4 Dy1 O6 124.00(10) . . ?
O4 Dy1 O6 67.52(11) 7_665 . ?
O4 Dy1 O6 67.52(11) . 5_665 ?
O4 Dy1 O6 124.00(10) 7_665 5_665 ?
O6 Dy1 Dy1 93.99(7) . 5_665 ?
O6 Dy1 Dy1 93.98(7) 5_665 3_655 ?
O6 Dy1 Dy1 34.08(6) . 3_655 ?
O6 Dy1 Dy1 92.64(8) 5_665 16_556 ?
O6 Dy1 Dy1 92.64(8) . 16_556 ?
O6 Dy1 Dy1 34.08(6) 5_665 5_665 ?
O6 Dy1 O6 127.73(13) 5_665 . ?
O7 Dy1 Dy1 80.3(2) 22_665 5_665 ?
O7 Dy1 Dy1 163.3(2) 22_665 16_556 ?
O7 Dy1 Dy1 163.3(2) . 16_556 ?
O7 Dy1 Dy1 73.4(2) . 5_665 ?
O7 Dy1 Dy1 73.4(2) 22_665 3_655 ?
O7 Dy1 Dy1 80.3(2) . 3_655 ?
O7 Dy1 O1 89.7(2) . . ?
O7 Dy1 O1 89.7(2) 22_665 . ?
O7 Dy1 O4 141.0(2) . . ?
O7 Dy1 O4 154.1(2) . 7_665 ?
O7 Dy1 O4 141.0(2) 22_665 7_665 ?
O7 Dy1 O4 154.1(2) 22_665 . ?
O7 Dy1 O6 86.9(2) . . ?
O7 Dy1 O6 86.9(2) 22_665 5_665 ?
O7 Dy1 O6 74.7(2) 22_665 . ?
O7 Dy1 O6 74.7(2) . 5_665 ?
O7 Dy1 O7 13.4(4) . 22_665 ?
Dy1 Dy2 Dy1 88.232(10) . 14_666 ?
Dy1 Dy2 Dy1 59.322(8) . 16_556 ?
Dy1 Dy2 Dy1 58.624(8) 16_556 14_666 ?
O2 Dy2 Dy1 135.884(5) . 16_556 ?
O2 Dy2 Dy1 135.884(5) . 14_666 ?
O2 Dy2 Dy1 135.884(5) . . ?
O4 Dy2 Dy1 79.17(7) . 14_666 ?
O4 Dy2 Dy1 79.17(7) 20_655 . ?
O4 Dy2 Dy1 79.17(7) 20_655 16_556 ?
O4 Dy2 Dy1 30.86(2) . . ?
O4 Dy2 Dy1 30.86(2) 20_655 14_666 ?
O4 Dy2 Dy1 30.86(2) . 16_556 ?
O4 Dy2 O2 136.78(8) . . ?
O4 Dy2 O2 136.78(8) 20_655 . ?
O4 Dy2 O4 86.44(15) . 20_655 ?
O4 Dy2 O5 79.37(9) 20_655 20_655 ?
O4 Dy2 O5 79.37(9) . 16_556 ?
O4 Dy2 O5 138.46(8) . 11_655 ?
O4 Dy2 O5 138.46(8) . 20_655 ?
O4 Dy2 O5 79.37(9) 20_655 11_655 ?
O4 Dy2 O5 138.46(8) 20_655 . ?
O4 Dy2 O5 138.46(8) 20_655 16_556 ?
O4 Dy2 O5 79.37(9) . . ?
O4 Dy2 O6 64.24(6) 20_655 5_665 ?
O4 Dy2 O6 64.25(6) . 5_665 ?
O4 Dy2 O6 64.25(6) . 14_666 ?
O4 Dy2 O6 64.24(6) 20_655 14_666 ?
O5 Dy2 Dy1 107.69(7) 11_655 16_556 ?
O5 Dy2 Dy1 104.59(7) 20_655 14_666 ?
O5 Dy2 Dy1 104.59(7) . 16_556 ?
O5 Dy2 Dy1 156.76(7) . 14_666 ?
O5 Dy2 Dy1 107.69(7) 16_556 14_666 ?
O5 Dy2 Dy1 68.70(7) 16_556 16_556 ?
O5 Dy2 Dy1 156.76(7) 11_655 . ?
O5 Dy2 Dy1 68.70(7) 11_655 14_666 ?
O5 Dy2 Dy1 156.76(7) 20_655 16_556 ?
O5 Dy2 Dy1 104.59(7) 16_556 . ?
O5 Dy2 Dy1 107.69(7) 20_655 . ?
O5 Dy2 Dy1 68.70(7) . . ?
O5 Dy2 O2 67.23(7) 16_556 . ?
O5 Dy2 O2 67.23(7) 11_655 . ?
O5 Dy2 O2 67.23(7) 20_655 . ?
O5 Dy2 O2 67.23(7) . . ?
O5 Dy2 O5 85.88(14) . 20_655 ?
O5 Dy2 O5 134.47(14) 16_556 20_655 ?
O5 Dy2 O5 85.88(14) 16_556 11_655 ?
O5 Dy2 O5 134.47(14) . 11_655 ?
O5 Dy2 O5 76.84(15) 20_655 11_655 ?
O5 Dy2 O5 76.84(15) 16_556 . ?
O5 Dy2 O6 136.86(7) . 14_666 ?
O5 Dy2 O6 136.86(7) 16_556 5_665 ?
O5 Dy2 O6 74.45(9) . 5_665 ?
O5 Dy2 O6 74.45(9) 16_556 14_666 ?
O5 Dy2 O6 136.85(7) 20_655 14_666 ?
O5 Dy2 O6 74.45(9) 11_655 14_666 ?
O5 Dy2 O6 136.85(7) 11_655 5_665 ?
O5 Dy2 O6 74.45(9) 20_655 5_665 ?
O6 Dy2 Dy1 88.23(6) 5_665 14_666 ?
O6 Dy2 Dy1 34.38(3) 14_666 16_556 ?
O6 Dy2 Dy1 88.23(6) 5_665 16_556 ?
O6 Dy2 Dy1 88.23(6) 14_666 . ?
O6 Dy2 Dy1 34.38(3) 5_665 . ?
O6 Dy2 Dy1 34.37(3) 14_666 14_666 ?
O6 Dy2 O2 126.61(7) 5_665 . ?
O6 Dy2 O2 126.61(7) 14_666 . ?
O6 Dy2 O6 106.79(14) 14_666 5_665 ?
Dy1 O1 Dy1 113.59(9) 3_655 . ?
Dy1 O1 Dy1 113.59(9) 5_665 3_655 ?
Dy1 O1 Dy1 113.59(9) 5_665 . ?
C1 O3 Dy1 140.7(3) . . ?
Dy1 O4 Dy1 115.12(12) . 16_556 ?
Dy2 O4 Dy1 118.99(7) . . ?
Dy2 O4 Dy1 118.98(7) . 16_556 ?
C1 O5 Dy2 136.4(2) . . ?
Dy1 O6 Dy1 111.83(13) 3_655 . ?
Dy1 O6 Dy2 107.23(10) 3_655 3_655 ?
Dy1 O6 Dy2 107.22(10) . 3_655 ?
O7 O7 Dy1 83.30(19) 22_665 . ?
O7 O7 C11 118.6(6) 22_665 20_655 ?
O7 O7 C11 118.6(6) 22_665 . ?
O7 O7 C11 45.6(5) 22_665 3_655 ?
C11 O7 Dy1 130.8(7) 20_655 . ?
C11 O7 Dy1 113.8(5) 3_655 . ?
C11 O7 Dy1 130.8(7) . . ?
C11 O7 C11 73.1(10) 20_655 3_655 ?
C11 O7 C11 0.0(12) 20_655 . ?
C11 O7 C11 73.1(10) . 3_655 ?
C8 N1 C8 116.1(8) 24_565 . ?
O3 C1 C2 116.1(4) . . ?
O5 C1 O3 125.9(3) . . ?
O5 C1 C2 118.0(4) . . ?
C3 C2 C1 123.6(6) . . ?
C3 C2 C7 117.5(7) . . ?
C3A C2 C1 113.4(12) . . ?
C7 C2 C1 118.5(6) . . ?
C7A C2 C1 120.0(14) . . ?
C7A C2 C3A 119.5(19) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(8) . . ?
C4 C3 H3 120.0 . . ?
C2 C3A H3A 120.1 . . ?
C4A C3A C2 120(2) . . ?
C4A C3A H3A 120.1 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.1(8) . . ?
C5 C4 H4 119.0 . . ?
C3A C4A H4A 120.7 . . ?
C3A C4A C5A 119(2) . . ?
C5A C4A H4A 120.7 . . ?
C4 C5 C8 122.0(6) . . ?
C6 C5 C4 117.5(7) . . ?
C6 C5 C8 120.5(7) . . ?
C4A C5A C6A 120(2) . . ?
C4A C5A C8A 123.1(19) . . ?
C6A C5A C8A 116(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(8) . . ?
C7 C6 H6 119.7 . . ?
C5A C6A H6A 121.0 . . ?
C5A C6A C7A 118(2) . . ?
C7A C6A H6A 121.0 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.3(9) . . ?
C6 C7 H7 119.3 . . ?
C2 C7A C6A 120(2) . . ?
C2 C7A H7A 120.2 . . ?
C6A C7A H7A 120.2 . . ?
N1 C8 C5 116.1(6) . . ?
N1 C8 C9 123.4(6) . . ?
C9 C8 C5 120.5(6) . . ?
N1A C8A C5A 115.8(18) . . ?
C9A C8A N1A 122.5(18) . . ?
C9A C8A C5A 121.7(18) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.4(6) . . ?
C10 C9 H9 120.8 . . ?
C8A C9A H9A 120.4 . . ?
C10A C9A C8A 119.1(19) . . ?
C10A C9A H9A 120.4 . . ?
C9 C10 C9 120.2(9) . 24_565 ?
C9 C10 H10 119.9 24_565 . ?
C9 C10 H10 119.9 . . ?
C9A C10A C9A 122(3) . 24_565 ?
C9A C10A H10A 119.2 . . ?
C9A C10A H10A 119.2 24_565 . ?
O7 C11 O7 131.3(11) . 20_655 ?
O7 C11 O7 127.4(10) 22_665 5_665 ?
O7 C11 O7 132.1(10) . 5_665 ?
O7 C11 O7 15.8(5) . 22_665 ?
O7 C11 O7 132.1(10) 20_655 22_665 ?
O7 C11 O7 15.8(5) 20_655 5_665 ?
O7 C11 H11 112.9 . . ?
O7 C11 H11 112.9 20_655 . ?
O7 C11 H11 114.9 22_665 . ?
O7 C11 H11 114.9 5_665 . ?

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
Dy1 O3 C1 O5 -8.1(7) . . . . ?
Dy1 O3 C1 C2 173.3(3) . . . . ?
Dy1 O7 C11 O7 -107.2(9) . . . 22_665 ?
Dy1 O7 C11 O7 -7(2) . . . 20_655 ?
Dy1 O7 C11 O7 -28.3(16) . . . 5_665 ?
Dy2 O5 C1 O3 15.0(7) . . . . ?
Dy2 O5 C1 C2 -166.4(3) . . . . ?
O3 C1 C2 C3 -175.1(8) . . . . ?
O3 C1 C2 C3A 170.9(18) . . . . ?
O3 C1 C2 C7 -2.3(7) . . . . ?
O3 C1 C2 C7A 20.4(14) . . . . ?
O5 C1 C2 C3 6.2(9) . . . . ?
O5 C1 C2 C3A -7.9(18) . . . . ?
O5 C1 C2 C7 179.0(6) . . . . ?
O5 C1 C2 C7A -158.3(13) . . . . ?
O7 O7 C11 O7 78.9(11) 22_665 . . 5_665 ?
O7 O7 C11 O7 100.1(13) 22_665 . . 20_655 ?
N1 C8 C9 C10 2.4(14) . . . . ?
N1A C8A C9A C10A 9(4) . . . . ?
C1 C2 C3 C4 -177.7(8) . . . . ?
C1 C2 C3A C4A -174(2) . . . . ?
C1 C2 C7 C6 176.5(7) . . . . ?
C1 C2 C7A C6A 172.0(15) . . . . ?
C2 C3 C4 C5 -2.3(17) . . . . ?
C2 C3A C4A C5A 12(4) . . . . ?
C3 C2 C7 C6 -10.3(13) . . . . ?
C3 C4 C5 C6 -4.4(15) . . . . ?
C3 C4 C5 C8 175.4(10) . . . . ?
C3A C2 C7A C6A 23(3) . . . . ?
C3A C4A C5A C6A -1(4) . . . . ?
C3A C4A C5A C8A 175(3) . . . . ?
C4 C5 C6 C7 3.6(13) . . . . ?
C4 C5 C8 N1 30.8(12) . . . . ?
C4 C5 C8 C9 -147.3(9) . . . . ?
C4A C5A C6A C7A 0(3) . . . . ?
C4A C5A C8A N1A 39(3) . . . . ?
C4A C5A C8A C9A -138(2) . . . . ?
C5 C6 C7 C2 3.7(13) . . . . ?
C5 C8 C9 C10 -179.6(9) . . . . ?
C5A C6A C7A C2 -12(3) . . . . ?
C5A C8A C9A C10A -175(2) . . . . ?
C6 C5 C8 N1 -149.3(9) . . . . ?
C6 C5 C8 C9 32.6(12) . . . . ?
C6A C5A C8A N1A -146(2) . . . . ?
C6A C5A C8A C9A 38(3) . . . . ?
C7 C2 C3 C4 9.4(15) . . . . ?
C7A C2 C3A C4A -24(4) . . . . ?
C8 N1 C8 C5 179.7(6) 24_565 . . . ?
C8 N1 C8 C9 -2.2(16) 24_565 . . . ?
C8 C5 C6 C7 -176.2(8) . . . . ?
C8 C9 C10 C9 -2.5(17) . . . 24_565 ?
C8A N1A C8A C5A 177.1(13) 24_565 . . . ?
C8A N1A C8A C9A -7(4) 24_565 . . . ?
C8A C5A C6A C7A -175(2) . . . . ?
C8A C9A C10A C9A -11(5) . . . 24_565 ?
C11 O7 C11 O7 -0.008(8) 3_655 . . 22_665 ?
C11 O7 C11 O7 0(100) 20_655 . . 5_665 ?
C11 O7 C11 O7 0(100) 20_655 . . 20_655 ?
C11 O7 C11 O7 0(22) 20_655 . . 22_665 ?
C11 O7 C11 O7 100.1(13) 3_655 . . 20_655 ?
C11 O7 C11 O7 78.9(11) 3_655 . . 5_665 ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.016 -0.012 -0.002 4512 1060 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
