# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_Tb
_database_code_depnum_ccdc_archive 'CCDC 2034449'
loop_
_audit_author_name
_audit_author_address
'Ying Shi'
;Nankai University
China
;
_audit_update_record             
;
2020-09-29 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2020-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H31 O13 Tb2'
_chemical_formula_sum            'C54 H31 O13 Tb2'
_chemical_formula_weight         1205.63
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.7046(4)
_cell_length_b                   19.1345(3)
_cell_length_c                   26.5347(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.404(3)
_cell_angle_gamma                90
_cell_volume                     10304.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32614
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9350
_cell_measurement_theta_min      3.1630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.777
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2356
_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  0.0493
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            46961
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.285
_diffrn_reflns_theta_min         2.926
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_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                14603
_reflns_number_total             23504
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.353
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         23504
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0748P)²+7.7097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1719
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C22B) \\sim Ueq, Uanis(C23B) \\sim Ueq, Uanis(C24B) \\sim Ueq,
Uanis(C25B) \\sim Ueq, Uanis(C26B) \\sim Ueq, Uanis(C21B) \\sim Ueq, Uanis(C8B)
\\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C11B) \\sim Ueq,
Uanis(C12B) \\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C14B) \\sim Ueq,
Uanis(C15B) \\sim Ueq, Uanis(C16B) \\sim Ueq, Uanis(C17B) \\sim Ueq,
Uanis(C18B) \\sim Ueq, Uanis(C19B) \\sim Ueq, Uanis(C22A) \\sim Ueq,
Uanis(C23A) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C25A) \\sim Ueq,
Uanis(C26A) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C10A)
\\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C13A) \\sim Ueq,
Uanis(C8A) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A)
\\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C15A) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C16A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3. Others
 Sof(C22B)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(H24B)=Sof(C25B)=Sof(C26B)=
 Sof(H26B)=Sof(C21B)=Sof(H21B)=Sof(C8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(C11B)=
 Sof(H11B)=Sof(C12B)=Sof(C13B)=Sof(H13B)=Sof(C14B)=Sof(C15B)=Sof(H15B)=
 Sof(C16B)=Sof(H16B)=Sof(C17B)=Sof(C18B)=Sof(H18B)=Sof(C19B)=Sof(H19B)=1-FVAR(1)
 Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(C26A)=
 Sof(H26A)=Sof(C21A)=Sof(H21A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(C11A)=Sof(H11A)=
 Sof(C12A)=Sof(C13A)=Sof(H13A)=Sof(C8A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(C18A)=
 Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C14A)=Sof(C15A)=Sof(H15A)=FVAR(1)
4.a Riding coordinates:
 O13(H13)
4.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C35(H35), C29(H29), C34(H34), C42(H42), C31(H31), C45(H45),
 C50(H50), C3(H3), C52(H52), C44(H44), C7(H7), C49(H49), C32(H32), C37(H37),
 C53(H53), C39(H39), C4(H4), C6(H6), C23B(H23B), C24B(H24B), C26B(H26B),
 C21B(H21B), C9B(H9B), C11B(H11B), C13B(H13B), C15B(H15B), C16B(H16B),
 C18B(H18B), C19B(H19B), C23A(H23A), C24A(H24A), C26A(H26A), C21A(H21A),
 C9A(H9A), C11A(H11A), C13A(H13A), C16A(H16A), C18A(H18A), C19A(H19A),
 C15A(H15A)
4.c Fitted hexagon refined as free rotating group:
 C22B(C23B,C24B,C25B,C26B,C21B), C8B(C9B,C10B,C11B,C12B,C13B), C14B(C15B,C16B,
 C17B,C18B,C19B), C22A(C23A,C24A,C25A,C26A,C21A), C9A(C10A,C11A,C12A,C13A,C8A),
 C16A(C17A,C18A,C19A,C14A,C15A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.97988(2) 0.09831(2) 0.47728(2) 0.02995(9) Uani 1 1 d . . . . .
Tb2 Tb 0.88172(2) -0.00798(2) 0.56106(2) 0.03345(10) Uani 1 1 d . . . . .
O5 O 0.81422(19) 0.0620(2) 0.50340(17) 0.0377(10) Uani 1 1 d . . . . .
O13 O 0.93615(18) -0.01191(18) 0.49242(17) 0.0315(10) Uani 1 1 d . . . . .
H13 H 0.9126 -0.0282 0.4648 0.06(2) Uiso 1 1 d R . . . .
O2 O 0.43808(18) 0.39990(18) 0.06060(16) 0.0305(9) Uani 1 1 d . . . . .
O11 O 0.99941(17) 0.04279(19) 0.40356(16) 0.0296(9) Uani 1 1 d . . . . .
O6 O 0.86543(19) 0.1020(2) 0.44194(17) 0.0373(10) Uani 1 1 d . . . . .
O12 O 1.05352(19) -0.0087(2) 0.35030(18) 0.0408(11) Uani 1 1 d . . . . .
O7 O 0.6849(2) 0.4095(2) -0.00201(19) 0.0429(12) Uani 1 1 d . . . . .
O10 O 0.5484(2) -0.2811(2) 0.00975(17) 0.0355(10) Uani 1 1 d . . . . .
O3 O 0.1670(2) 0.0837(3) 0.3852(2) 0.0570(14) Uani 1 1 d . . . . .
O4 O 0.2004(2) -0.0315(3) 0.3931(2) 0.0552(14) Uani 1 1 d . . . . .
C47 C 0.5581(3) -0.2674(3) 0.0578(3) 0.0387(16) Uani 1 1 d . . . . .
C30 C 0.6639(3) 0.2959(3) 0.0261(3) 0.0364(15) Uani 1 1 d . . . . .
O8 O 0.58917(18) 0.3637(2) -0.03686(17) 0.0350(10) Uani 1 1 d . . . . .
O1 O 0.54084(17) 0.36996(19) 0.06196(15) 0.0263(9) Uani 1 1 d . . . . .
O9 O 0.5396(2) -0.3090(2) 0.08943(18) 0.0381(10) Uani 1 1 d . . . . .
C51 C 0.9452(3) 0.0297(3) 0.3154(2) 0.0292(13) Uani 1 1 d . . . . .
C48 C 0.8388(3) 0.0429(3) 0.2328(3) 0.0378(15) Uani 1 1 d . . . . .
C1 C 0.4909(3) 0.3678(3) 0.0818(2) 0.0315(14) Uani 1 1 d . . . . .
C27 C 0.8153(3) 0.0868(3) 0.4598(3) 0.0362(15) Uani 1 1 d . . . . .
C28 C 0.6456(3) 0.3599(3) -0.0049(2) 0.0315(14) Uani 1 1 d . . . . .
C41 C 0.6032(3) -0.1503(3) 0.0409(3) 0.0453(18) Uani 1 1 d . . . . .
H41 H 0.5886 -0.1578 0.0059 0.054 Uiso 1 1 calc R . . . .
C38 C 0.7830(3) 0.0470(3) 0.1888(3) 0.0374(15) Uani 1 1 d . . . . .
C35 C 0.6813(3) 0.0496(3) 0.1028(3) 0.0393(16) Uani 1 1 d . . . . .
H35 H 0.6477 0.0503 0.0737 0.047 Uiso 1 1 calc R . . . .
C29 C 0.6181(3) 0.2427(3) 0.0262(3) 0.0451(18) Uani 1 1 d . . . . .
H29 H 0.5764 0.2465 0.0055 0.054 Uiso 1 1 calc R . . . .
C34 C 0.6341(3) 0.1846(3) 0.0568(3) 0.0462(18) Uani 1 1 d . . . . .
H34 H 0.6027 0.1498 0.0566 0.055 Uiso 1 1 calc R . . . .
C42 C 0.6365(3) -0.0894(3) 0.0579(3) 0.0436(17) Uani 1 1 d . . . . .
H42 H 0.6435 -0.0558 0.0342 0.052 Uiso 1 1 calc R . . . .
C31 C 0.7250(3) 0.2890(3) 0.0574(3) 0.0426(17) Uani 1 1 d . . . . .
H31 H 0.7556 0.3247 0.0581 0.051 Uiso 1 1 calc R . . . .
C33 C 0.6964(3) 0.1765(3) 0.0881(3) 0.0353(15) Uani 1 1 d . . . . .
C45 C 0.6139(3) -0.1893(3) 0.1284(3) 0.0394(15) Uani 1 1 d . . . . .
H45 H 0.6062 -0.2228 0.1519 0.047 Uiso 1 1 calc R . . . .
C46 C 0.5914(3) -0.2008(3) 0.0763(3) 0.0372(15) Uani 1 1 d . . . . .
C50 C 0.9007(3) 0.0845(3) 0.3137(3) 0.0342(14) Uani 1 1 d . . . . .
H50 H 0.9058 0.1168 0.3403 0.041 Uiso 1 1 calc R . . . .
C3 C 0.4410(3) 0.3270(4) 0.1554(3) 0.0441(17) Uani 1 1 d . . . . .
H3 H 0.4059 0.3575 0.1453 0.053 Uiso 1 1 calc R . . . .
C52 C 0.9373(3) -0.0184(3) 0.2749(3) 0.0402(16) Uani 1 1 d . . . . .
H52 H 0.9678 -0.0540 0.2748 0.048 Uiso 1 1 calc R . . . .
C44 C 0.6476(3) -0.1287(3) 0.1461(3) 0.0466(18) Uani 1 1 d . . . . .
H44 H 0.6620 -0.1215 0.1812 0.056 Uiso 1 1 calc R . . . .
C43 C 0.6599(3) -0.0780(3) 0.1106(3) 0.0418(17) Uani 1 1 d . . . . .
C54 C 1.0035(3) 0.0207(3) 0.3583(3) 0.0306(14) Uani 1 1 d . . . . .
C7 C 0.5430(3) 0.2778(4) 0.1428(3) 0.058(2) Uani 1 1 d . . . . .
H7 H 0.5770 0.2760 0.1245 0.069 Uiso 1 1 calc R . . . .
C49 C 0.8488(3) 0.0906(3) 0.2722(3) 0.0386(16) Uani 1 1 d . . . . .
H49 H 0.8200 0.1281 0.2709 0.046 Uiso 1 1 calc R . . . .
C32 C 0.7422(3) 0.2308(3) 0.0877(3) 0.051(2) Uani 1 1 d . . . . .
H32 H 0.7841 0.2274 0.1081 0.062 Uiso 1 1 calc R . . . .
C40 C 0.6968(3) -0.0133(3) 0.1286(3) 0.0410(17) Uani 1 1 d . . . . .
C36 C 0.7144(3) 0.1114(3) 0.1191(3) 0.0421(17) Uani 1 1 d . . . . .
C2 C 0.4903(3) 0.3253(3) 0.1282(3) 0.0371(15) Uani 1 1 d . . . . .
C37 C 0.7647(3) 0.1097(3) 0.1625(3) 0.0442(17) Uani 1 1 d . . . . .
H37 H 0.7865 0.1509 0.1743 0.053 Uiso 1 1 calc R . . . .
C53 C 0.8836(3) -0.0123(3) 0.2349(3) 0.0460(18) Uani 1 1 d . . . . .
H53 H 0.8771 -0.0456 0.2088 0.055 Uiso 1 1 calc R . . . .
C39 C 0.7482(3) -0.0138(3) 0.1705(3) 0.0460(18) Uani 1 1 d . . . . .
H39 H 0.7602 -0.0559 0.1873 0.055 Uiso 1 1 calc R . . . .
C5 C 0.4930(3) 0.2370(5) 0.2113(3) 0.066(3) Uani 1 1 d . . . . .
C4 C 0.4417(3) 0.2853(4) 0.1967(3) 0.059(2) Uani 1 1 d . . . . .
H4 H 0.4083 0.2887 0.2154 0.070 Uiso 1 1 calc R . . . .
C6 C 0.5436(4) 0.2350(5) 0.1837(3) 0.074(3) Uani 1 1 d . . . . .
H6 H 0.5783 0.2039 0.1934 0.088 Uiso 1 1 calc R . . . .
C22B C 0.6268(3) 0.1034(5) 0.3574(3) 0.041(3) Uani 0.593(12) 1 d . U P A 2
C23B C 0.6305(3) 0.0858(5) 0.4087(3) 0.047(3) Uani 0.593(12) 1 d G U P A 2
H23B H 0.5922 0.0795 0.4214 0.056 Uiso 0.593(12) 1 calc R . P A 2
C24B C 0.6916(4) 0.0775(5) 0.4410(3) 0.044(3) Uani 0.593(12) 1 d G U P A 2
H24B H 0.6941 0.0657 0.4754 0.053 Uiso 0.593(12) 1 calc R . P A 2
C25B C 0.7490(3) 0.0870(5) 0.4220(3) 0.035(3) Uani 0.593(12) 1 d G U P A 2
C26B C 0.7452(3) 0.1046(5) 0.3707(3) 0.039(3) Uani 0.593(12) 1 d G U P A 2
H26B H 0.7836 0.1109 0.3580 0.047 Uiso 0.593(12) 1 calc R . P A 2
C21B C 0.6841(4) 0.1128(5) 0.3384(3) 0.046(3) Uani 0.593(12) 1 d G U P A 2
H21B H 0.6816 0.1246 0.3041 0.056 Uiso 0.593(12) 1 calc R . P A 2
C20 C 0.2092(4) 0.0329(5) 0.3805(3) 0.068(2) Uani 1 1 d . . . . .
C8B C 0.4962(4) 0.1789(5) 0.2510(3) 0.043(3) Uani 0.593(12) 1 d . U P A 2
C9B C 0.4390(3) 0.1492(5) 0.2613(3) 0.040(3) Uani 0.593(12) 1 d G U P A 2
H9B H 0.3984 0.1598 0.2407 0.048 Uiso 0.593(12) 1 calc R . P A 2
C10B C 0.4424(3) 0.1035(5) 0.3025(3) 0.041(3) Uani 0.593(12) 1 d G U P A 2
C11B C 0.5030(4) 0.0876(5) 0.3333(3) 0.051(3) Uani 0.593(12) 1 d G U P A 2
H11B H 0.5052 0.0570 0.3609 0.061 Uiso 0.593(12) 1 calc R . P A 2
C12B C 0.5602(3) 0.1173(5) 0.3230(3) 0.046(3) Uani 0.593(12) 1 d G U P A 2
C13B C 0.5569(3) 0.1629(5) 0.2818(3) 0.041(3) Uani 0.593(12) 1 d G U P A 2
H13B H 0.5952 0.1828 0.2749 0.049 Uiso 0.593(12) 1 calc R . P A 2
C14B C 0.3781(3) 0.0807(5) 0.3150(4) 0.051(3) Uani 0.593(12) 1 d . U P A 2
C15B C 0.3250(4) 0.1265(4) 0.3096(4) 0.055(4) Uani 0.593(12) 1 d G U P A 2
H15B H 0.3274 0.1699 0.2942 0.066 Uiso 0.593(12) 1 calc R . P A 2
C16B C 0.2685(3) 0.1075(5) 0.3270(4) 0.047(3) Uani 0.593(12) 1 d G U P A 2
H16B H 0.2330 0.1381 0.3234 0.057 Uiso 0.593(12) 1 calc R . P A 2
C17B C 0.2650(3) 0.0426(5) 0.3499(4) 0.043(3) Uani 0.593(12) 1 d G U P A 2
C18B C 0.3180(4) -0.0032(4) 0.3553(4) 0.054(4) Uani 0.593(12) 1 d G U P A 2
H18B H 0.3157 -0.0466 0.3707 0.065 Uiso 0.593(12) 1 calc R . P A 2
C19B C 0.3746(3) 0.0159(5) 0.3379(4) 0.054(4) Uani 0.593(12) 1 d G U P A 2
H19B H 0.4100 -0.0148 0.3415 0.065 Uiso 0.593(12) 1 calc R . P A 2
C22A C 0.6255(4) 0.1352(7) 0.3713(4) 0.035(4) Uani 0.407(12) 1 d . U P A 1
C23A C 0.6314(5) 0.1144(7) 0.4221(5) 0.044(5) Uani 0.407(12) 1 d G U P A 1
H23A H 0.5939 0.1087 0.4361 0.052 Uiso 0.407(12) 1 calc R . P A 1
C24A C 0.6933(6) 0.1020(7) 0.4522(4) 0.035(4) Uani 0.407(12) 1 d G U P A 1
H24A H 0.6973 0.0880 0.4862 0.042 Uiso 0.407(12) 1 calc R . P A 1
C25A C 0.7494(4) 0.1104(6) 0.4313(4) 0.021(3) Uani 0.407(12) 1 d G U P A 1
C26A C 0.7435(4) 0.1313(7) 0.3805(5) 0.038(4) Uani 0.407(12) 1 d G U P A 1
H26A H 0.7810 0.1370 0.3665 0.046 Uiso 0.407(12) 1 calc R . P A 1
C21A C 0.6815(5) 0.1437(7) 0.3504(4) 0.047(5) Uani 0.407(12) 1 d G U P A 1
H21A H 0.6776 0.1577 0.3164 0.057 Uiso 0.407(12) 1 calc R . P A 1
C9A C 0.4369(4) 0.1762(8) 0.2750(5) 0.047(5) Uani 0.407(12) 1 d . U P A 1
H9A H 0.3963 0.1859 0.2541 0.056 Uiso 0.407(12) 1 calc R . P A 1
C10A C 0.4406(4) 0.1322(7) 0.3172(5) 0.041(4) Uani 0.407(12) 1 d G U P A 1
C11A C 0.5013(6) 0.1178(7) 0.3484(4) 0.051(5) Uani 0.407(12) 1 d G U P A 1
H11A H 0.5037 0.0884 0.3766 0.061 Uiso 0.407(12) 1 calc R . P A 1
C12A C 0.5583(4) 0.1474(7) 0.3376(5) 0.039(4) Uani 0.407(12) 1 d G U P A 1
C13A C 0.5546(5) 0.1914(7) 0.2954(5) 0.034(4) Uani 0.407(12) 1 d G U P A 1
H13A H 0.5928 0.2112 0.2881 0.041 Uiso 0.407(12) 1 calc R . P A 1
C8A C 0.4939(6) 0.2058(7) 0.2641(4) 0.044(5) Uani 0.407(12) 1 d G U P A 1
C16A C 0.2679(5) 0.1336(6) 0.3436(5) 0.040(4) Uani 0.407(12) 1 d . U P A 1
H16A H 0.2317 0.1633 0.3399 0.048 Uiso 0.407(12) 1 calc R . P A 1
C17A C 0.2657(5) 0.0683(7) 0.3661(6) 0.046(5) Uani 0.407(12) 1 d G U P A 1
C18A C 0.3199(6) 0.0240(6) 0.3717(6) 0.056(6) Uani 0.407(12) 1 d G U P A 1
H18A H 0.3184 -0.0197 0.3868 0.067 Uiso 0.407(12) 1 calc R . P A 1
C19A C 0.3762(5) 0.0450(7) 0.3547(6) 0.050(5) Uani 0.407(12) 1 d G U P A 1
H19A H 0.4125 0.0154 0.3585 0.060 Uiso 0.407(12) 1 calc R . P A 1
C14A C 0.3784(5) 0.1104(7) 0.3322(6) 0.052(5) Uani 0.407(12) 1 d G U P A 1
C15A C 0.3242(6) 0.1547(6) 0.3266(6) 0.054(5) Uani 0.407(12) 1 d G U P A 1
H15A H 0.3257 0.1984 0.3116 0.065 Uiso 0.407(12) 1 calc R . P A 1


_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 Tb2 3.6586(4) 3_756 ?
Tb1 O13 2.361(4) . ?
Tb1 O13 2.419(4) 3_756 ?
Tb1 O2 2.529(4) 4_666 ?
Tb1 O11 2.331(4) . ?
Tb1 O6 2.371(4) . ?
Tb1 O10 2.422(4) 2_655 ?
Tb1 C47 2.794(6) 2_655 ?
Tb1 O8 2.475(4) 4_666 ?
Tb1 O1 2.426(4) 4_666 ?
Tb1 O9 2.481(4) 2_655 ?
Tb1 C1 2.814(6) 4_666 ?
Tb2 O5 2.289(4) . ?
Tb2 O13 2.325(4) . ?
Tb2 O2 2.376(4) 4_666 ?
Tb2 O11 2.543(4) 3_756 ?
Tb2 O12 2.487(4) 3_756 ?
Tb2 O7 2.449(4) 2_645 ?
Tb2 O3 2.390(5) 3_656 ?
Tb2 O4 2.399(5) 3_656 ?
Tb2 O8 2.637(4) 2_645 ?
Tb2 C28 2.933(6) 2_645 ?
Tb2 C54 2.876(6) 3_756 ?
Tb2 C20 2.707(8) 3_656 ?
O5 C27 1.254(8) . ?
O13 Tb1 2.419(4) 3_756 ?
O13 H13 0.8551 . ?
O2 Tb1 2.529(4) 4_565 ?
O2 Tb2 2.376(4) 4_565 ?
O2 C1 1.283(6) . ?
O11 Tb2 2.543(4) 3_756 ?
O11 C54 1.292(7) . ?
O6 C27 1.257(7) . ?
O12 Tb2 2.487(4) 3_756 ?
O12 C54 1.233(7) . ?
O7 Tb2 2.448(4) 2_655 ?
O7 C28 1.242(7) . ?
O10 Tb1 2.422(4) 2_645 ?
O10 C47 1.279(8) . ?
O3 Tb2 2.390(5) 3_656 ?
O3 C20 1.330(10) . ?
O4 Tb2 2.399(5) 3_656 ?
O4 C20 1.298(10) . ?
C47 Tb1 2.793(6) 2_645 ?
C47 O9 1.270(8) . ?
C47 C46 1.484(8) . ?
C30 C28 1.481(8) . ?
C30 C29 1.391(8) . ?
C30 C31 1.375(8) . ?
O8 Tb1 2.475(4) 4_565 ?
O8 Tb2 2.637(4) 2_655 ?
O8 C28 1.304(7) . ?
O1 Tb1 2.427(4) 4_565 ?
O1 C1 1.252(7) . ?
O9 Tb1 2.481(4) 2_645 ?
C51 C50 1.391(8) . ?
C51 C52 1.399(8) . ?
C51 C54 1.497(8) . ?
C48 C38 1.473(8) . ?
C48 C49 1.373(9) . ?
C48 C53 1.399(9) . ?
C1 Tb1 2.814(6) 4_565 ?
C1 C2 1.477(8) . ?
C27 C25B 1.532(8) . ?
C27 C25A 1.494(10) . ?
C28 Tb2 2.933(6) 2_655 ?
C41 H41 0.9300 . ?
C41 C42 1.383(8) . ?
C41 C46 1.402(9) . ?
C38 C37 1.402(8) . ?
C38 C39 1.404(8) . ?
C35 H35 0.9300 . ?
C35 C40 1.390(8) . ?
C35 C36 1.392(8) . ?
C29 H29 0.9300 . ?
C29 C34 1.379(9) . ?
C34 H34 0.9300 . ?
C34 C33 1.397(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.403(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(9) . ?
C33 C32 1.407(8) . ?
C33 C36 1.499(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.388(9) . ?
C45 C44 1.387(8) . ?
C50 H50 0.9300 . ?
C50 C49 1.382(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.362(9) . ?
C3 C4 1.353(9) . ?
C52 H52 0.9300 . ?
C52 C53 1.381(8) . ?
C44 H44 0.9300 . ?
C44 C43 1.410(9) . ?
C43 C40 1.484(8) . ?
C54 Tb2 2.876(6) 3_756 ?
C7 H7 0.9300 . ?
C7 C2 1.415(9) . ?
C7 C6 1.358(10) . ?
C49 H49 0.9300 . ?
C32 H32 0.9300 . ?
C40 C39 1.378(9) . ?
C36 C37 1.393(8) . ?
C37 H37 0.9300 . ?
C53 H53 0.9300 . ?
C39 H39 0.9300 . ?
C5 C4 1.403(10) . ?
C5 C6 1.393(10) . ?
C5 C8B 1.524(9) . ?
C5 C8A 1.521(11) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C22B C23B 1.3900 . ?
C22B C21B 1.3900 . ?
C22B C12B 1.518(8) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.3900 . ?
C24B H24B 0.9300 . ?
C24B C25B 1.3900 . ?
C25B C26B 1.3900 . ?
C26B H26B 0.9300 . ?
C26B C21B 1.3900 . ?
C21B H21B 0.9300 . ?
C20 Tb2 2.707(8) 3_656 ?
C20 C17B 1.549(10) . ?
C20 C17A 1.467(12) . ?
C8B C9B 1.3900 . ?
C8B C13B 1.3900 . ?
C9B H9B 0.9300 . ?
C9B C10B 1.3900 . ?
C10B C11B 1.3900 . ?
C10B C14B 1.499(8) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.3900 . ?
C12B C13B 1.3900 . ?
C13B H13B 0.9300 . ?
C14B C15B 1.3900 . ?
C14B C19B 1.3900 . ?
C15B H15B 0.9300 . ?
C15B C16B 1.3900 . ?
C16B H16B 0.9300 . ?
C16B C17B 1.3900 . ?
C17B C18B 1.3900 . ?
C18B H18B 0.9300 . ?
C18B C19B 1.3900 . ?
C19B H19B 0.9300 . ?
C22A C23A 1.3900 . ?
C22A C21A 1.3900 . ?
C22A C12A 1.516(11) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.3900 . ?
C24A H24A 0.9300 . ?
C24A C25A 1.3900 . ?
C25A C26A 1.3900 . ?
C26A H26A 0.9300 . ?
C26A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C9A H9A 0.9300 . ?
C9A C10A 1.3900 . ?
C9A C8A 1.3900 . ?
C10A C11A 1.3900 . ?
C10A C14A 1.482(12) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.3900 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9300 . ?
C13A C8A 1.3900 . ?
C16A H16A 0.9300 . ?
C16A C17A 1.3900 . ?
C16A C15A 1.3900 . ?
C17A C18A 1.3900 . ?
C18A H18A 0.9300 . ?
C18A C19A 1.3900 . ?
C19A H19A 0.9300 . ?
C19A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C15A H15A 0.9300 . ?

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
O13 Tb1 Tb2 88.45(9) . 3_756 ?
O13 Tb1 Tb2 38.60(10) 3_756 3_756 ?
O13 Tb1 O13 66.88(15) . 3_756 ?
O13 Tb1 O2 93.80(13) 3_756 4_666 ?
O13 Tb1 O2 69.77(13) . 4_666 ?
O13 Tb1 O6 72.94(13) . . ?
O13 Tb1 O10 135.67(14) . 2_655 ?
O13 Tb1 O10 141.47(13) 3_756 2_655 ?
O13 Tb1 C47 141.87(15) . 2_655 ?
O13 Tb1 C47 151.20(16) 3_756 2_655 ?
O13 Tb1 O8 132.92(13) . 4_666 ?
O13 Tb1 O8 68.43(13) 3_756 4_666 ?
O13 Tb1 O1 102.29(14) . 4_666 ?
O13 Tb1 O1 69.83(13) 3_756 4_666 ?
O13 Tb1 O9 136.92(14) 3_756 2_655 ?
O13 Tb1 O9 138.23(14) . 2_655 ?
O13 Tb1 C1 85.24(15) 3_756 4_666 ?
O13 Tb1 C1 89.83(16) . 4_666 ?
O2 Tb1 Tb2 132.20(8) 4_666 3_756 ?
O2 Tb1 C47 99.02(18) 4_666 2_655 ?
O2 Tb1 C1 27.11(14) 4_666 4_666 ?
O11 Tb1 Tb2 43.60(9) . 3_756 ?
O11 Tb1 O13 82.62(14) . . ?
O11 Tb1 O13 74.63(14) . 3_756 ?
O11 Tb1 O2 152.39(12) . 4_666 ?
O11 Tb1 O6 90.40(14) . . ?
O11 Tb1 O10 129.83(14) . 2_655 ?
O11 Tb1 C47 102.92(18) . 2_655 ?
O11 Tb1 O8 72.00(13) . 4_666 ?
O11 Tb1 O1 138.28(12) . 4_666 ?
O11 Tb1 O9 75.97(14) . 2_655 ?
O11 Tb1 C1 159.86(14) . 4_666 ?
O6 Tb1 Tb2 132.87(11) . 3_756 ?
O6 Tb1 O13 138.43(13) . 3_756 ?
O6 Tb1 O2 81.80(14) . 4_666 ?
O6 Tb1 O10 77.13(14) . 2_655 ?
O6 Tb1 C47 69.37(16) . 2_655 ?
O6 Tb1 O8 143.49(14) . 4_666 ?
O6 Tb1 O1 130.93(14) . 4_666 ?
O6 Tb1 O9 71.81(14) . 2_655 ?
O6 Tb1 C1 105.24(16) . 4_666 ?
O10 Tb1 Tb2 135.59(10) 2_655 3_756 ?
O10 Tb1 O2 74.26(13) 2_655 4_666 ?
O10 Tb1 C47 27.21(17) 2_655 2_655 ?
O10 Tb1 O8 89.77(13) 2_655 4_666 ?
O10 Tb1 O1 74.11(13) 2_655 4_666 ?
O10 Tb1 O9 53.91(14) 2_655 2_655 ?
O10 Tb1 C1 67.37(15) 2_655 4_666 ?
C47 Tb1 Tb2 121.75(15) 2_655 3_756 ?
C47 Tb1 C1 94.56(19) 2_655 4_666 ?
O8 Tb1 Tb2 46.10(9) 4_666 3_756 ?
O8 Tb1 O2 127.58(13) 4_666 4_666 ?
O8 Tb1 C47 83.39(16) 4_666 2_655 ?
O8 Tb1 O9 72.95(13) 4_666 2_655 ?
O8 Tb1 C1 100.60(16) 4_666 4_666 ?
O1 Tb1 Tb2 94.77(8) 4_666 3_756 ?
O1 Tb1 O2 52.58(12) 4_666 4_666 ?
O1 Tb1 C47 98.00(16) 4_666 2_655 ?
O1 Tb1 O8 75.12(13) 4_666 4_666 ?
O1 Tb1 O9 117.61(13) 4_666 2_655 ?
O1 Tb1 C1 26.32(13) 4_666 4_666 ?
O9 Tb1 Tb2 99.50(10) 2_655 3_756 ?
O9 Tb1 O2 125.35(13) 2_655 4_666 ?
O9 Tb1 C47 27.04(17) 2_655 2_655 ?
O9 Tb1 C1 120.59(15) 2_655 4_666 ?
C1 Tb1 Tb2 117.90(11) 4_666 3_756 ?
O5 Tb2 O13 79.73(14) . . ?
O5 Tb2 O2 73.93(14) . 4_666 ?
O5 Tb2 O11 144.91(14) . 3_756 ?
O5 Tb2 O12 134.50(14) . 3_756 ?
O5 Tb2 O7 75.94(15) . 2_645 ?
O5 Tb2 O3 118.63(17) . 3_656 ?
O5 Tb2 O4 75.78(16) . 3_656 ?
O5 Tb2 O8 121.35(14) . 2_645 ?
O5 Tb2 C28 97.66(16) . 2_645 ?
O5 Tb2 C54 148.43(15) . 3_756 ?
O5 Tb2 C20 94.8(2) . 3_656 ?
O13 Tb2 O2 73.11(13) . 4_666 ?
O13 Tb2 O11 72.38(14) . 3_756 ?
O13 Tb2 O12 119.40(14) . 3_756 ?
O13 Tb2 O7 77.10(15) . 2_645 ?
O13 Tb2 O3 140.75(16) . 3_656 ?
O13 Tb2 O4 155.36(15) . 3_656 ?
O13 Tb2 O8 67.03(13) . 2_645 ?
O13 Tb2 C28 69.43(15) . 2_645 ?
O13 Tb2 C54 97.07(16) . 3_756 ?
O13 Tb2 C20 160.5(2) . 3_656 ?
O2 Tb2 O11 77.85(12) 4_666 3_756 ?
O2 Tb2 O12 73.72(14) 4_666 3_756 ?
O2 Tb2 O7 140.64(15) 4_666 2_645 ?
O2 Tb2 O3 142.75(17) 4_666 3_656 ?
O2 Tb2 O4 97.28(15) 4_666 3_656 ?
O2 Tb2 O8 132.30(13) 4_666 2_645 ?
O2 Tb2 C28 142.52(15) 4_666 2_645 ?
O2 Tb2 C54 75.10(14) 4_666 3_756 ?
O2 Tb2 C20 123.7(2) 4_666 3_656 ?
O11 Tb2 O8 66.11(12) 3_756 2_645 ?
O11 Tb2 C28 92.15(14) 3_756 2_645 ?
O11 Tb2 C54 26.68(15) 3_756 3_756 ?
O11 Tb2 C20 118.3(2) 3_756 3_656 ?
O12 Tb2 O11 51.90(13) 3_756 3_756 ?
O12 Tb2 O8 104.08(13) 3_756 2_645 ?
O12 Tb2 C28 127.24(16) 3_756 2_645 ?
O12 Tb2 C54 25.26(15) 3_756 3_756 ?
O12 Tb2 C20 77.7(2) 3_756 3_656 ?
O7 Tb2 O11 116.67(13) 2_645 3_756 ?
O7 Tb2 O12 144.89(15) 2_645 3_756 ?
O7 Tb2 O8 51.02(12) 2_645 2_645 ?
O7 Tb2 C28 24.65(14) 2_645 2_645 ?
O7 Tb2 C54 134.39(15) 2_645 3_756 ?
O7 Tb2 C20 83.4(2) 2_645 3_656 ?
O3 Tb2 O11 96.46(16) 3_656 3_756 ?
O3 Tb2 O12 74.09(17) 3_656 3_756 ?
O3 Tb2 O7 74.94(17) 3_656 2_645 ?
O3 Tb2 O4 57.58(17) 3_656 3_656 ?
O3 Tb2 O8 74.02(16) 3_656 2_645 ?
O3 Tb2 C28 73.67(18) 3_656 2_645 ?
O3 Tb2 C54 83.63(17) 3_656 3_756 ?
O3 Tb2 C20 29.4(2) 3_656 3_656 ?
O4 Tb2 O11 128.79(16) 3_656 3_756 ?
O4 Tb2 O12 77.54(16) 3_656 3_756 ?
O4 Tb2 O7 99.26(17) 3_656 2_645 ?
O4 Tb2 O8 129.43(15) 3_656 2_645 ?
O4 Tb2 C28 116.34(17) 3_656 2_645 ?
O4 Tb2 C54 102.35(18) 3_656 3_756 ?
O4 Tb2 C20 28.7(2) 3_656 3_656 ?
O8 Tb2 C28 26.40(14) 2_645 2_645 ?
O8 Tb2 C54 84.70(14) 2_645 3_756 ?
O8 Tb2 C20 101.2(2) 2_645 3_656 ?
C54 Tb2 C28 110.70(16) 3_756 2_645 ?
C20 Tb2 C28 93.0(2) 3_656 2_645 ?
C20 Tb2 C54 97.2(2) 3_656 3_756 ?
C27 O5 Tb2 135.8(4) . . ?
Tb1 O13 Tb1 113.12(15) . 3_756 ?
Tb1 O13 H13 106.6 3_756 . ?
Tb1 O13 H13 110.7 . . ?
Tb2 O13 Tb1 111.47(15) . . ?
Tb2 O13 Tb1 100.93(16) . 3_756 ?
Tb2 O13 H13 113.6 . . ?
Tb2 O2 Tb1 104.24(14) 4_565 4_565 ?
C1 O2 Tb1 88.9(4) . 4_565 ?
C1 O2 Tb2 142.3(4) . 4_565 ?
Tb1 O11 Tb2 97.20(14) . 3_756 ?
C54 O11 Tb1 169.7(4) . . ?
C54 O11 Tb2 91.2(3) . 3_756 ?
C27 O6 Tb1 132.8(4) . . ?
C54 O12 Tb2 95.3(4) . 3_756 ?
C28 O7 Tb2 100.1(4) . 2_655 ?
C47 O10 Tb1 92.8(3) . 2_645 ?
C20 O3 Tb2 88.6(5) . 3_656 ?
C20 O4 Tb2 89.0(5) . 3_656 ?
O10 C47 Tb1 60.0(3) . 2_645 ?
O10 C47 C46 118.4(6) . . ?
O9 C47 Tb1 62.6(3) . 2_645 ?
O9 C47 O10 121.4(5) . . ?
O9 C47 C46 120.2(6) . . ?
C46 C47 Tb1 168.9(4) . 2_645 ?
C29 C30 C28 120.5(5) . . ?
C31 C30 C28 121.2(6) . . ?
C31 C30 C29 118.3(6) . . ?
Tb1 O8 Tb2 91.34(12) 4_565 2_655 ?
C28 O8 Tb1 130.3(4) . 4_565 ?
C28 O8 Tb2 89.5(3) . 2_655 ?
C1 O1 Tb1 94.4(3) . 4_565 ?
C47 O9 Tb1 90.3(4) . 2_645 ?
C50 C51 C52 119.6(5) . . ?
C50 C51 C54 122.8(5) . . ?
C52 C51 C54 117.6(5) . . ?
C49 C48 C38 123.0(6) . . ?
C49 C48 C53 118.2(6) . . ?
C53 C48 C38 118.8(6) . . ?
O2 C1 Tb1 64.0(3) . 4_565 ?
O2 C1 C2 118.9(6) . . ?
O1 C1 Tb1 59.3(3) . 4_565 ?
O1 C1 O2 120.2(6) . . ?
O1 C1 C2 120.9(5) . . ?
C2 C1 Tb1 159.3(4) . 4_565 ?
O5 C27 O6 127.0(6) . . ?
O5 C27 C25B 115.2(6) . . ?
O5 C27 C25A 113.5(7) . . ?
O6 C27 C25B 116.9(6) . . ?
O6 C27 C25A 118.6(7) . . ?
O7 C28 Tb2 55.3(3) . 2_655 ?
O7 C28 C30 120.4(5) . . ?
O7 C28 O8 119.2(5) . . ?
C30 C28 Tb2 175.5(4) . 2_655 ?
O8 C28 Tb2 64.1(3) . 2_655 ?
O8 C28 C30 120.3(5) . . ?
C42 C41 H41 119.9 . . ?
C42 C41 C46 120.3(6) . . ?
C46 C41 H41 119.9 . . ?
C37 C38 C48 122.2(5) . . ?
C37 C38 C39 117.9(6) . . ?
C39 C38 C48 119.8(5) . . ?
C40 C35 H35 119.0 . . ?
C40 C35 C36 122.0(6) . . ?
C36 C35 H35 119.0 . . ?
C30 C29 H29 119.8 . . ?
C34 C29 C30 120.5(6) . . ?
C34 C29 H29 119.8 . . ?
C29 C34 H34 119.2 . . ?
C29 C34 C33 121.7(6) . . ?
C33 C34 H34 119.2 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.5(6) . . ?
C43 C42 H42 119.7 . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.1(6) . . ?
C32 C31 H31 119.0 . . ?
C34 C33 C32 117.3(6) . . ?
C34 C33 C36 121.2(5) . . ?
C32 C33 C36 121.5(5) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C44 C45 C46 121.2(6) . . ?
C41 C46 C47 120.1(6) . . ?
C45 C46 C47 120.5(6) . . ?
C45 C46 C41 119.3(5) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 C51 119.7(6) . . ?
C49 C50 H50 120.1 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C4 C3 C2 121.7(6) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 C51 119.3(6) . . ?
C53 C52 H52 120.3 . . ?
C45 C44 H44 120.2 . . ?
C45 C44 C43 119.6(6) . . ?
C43 C44 H44 120.2 . . ?
C42 C43 C44 119.1(5) . . ?
C42 C43 C40 120.4(6) . . ?
C44 C43 C40 120.5(6) . . ?
O11 C54 Tb2 62.1(3) . 3_756 ?
O11 C54 C51 118.6(5) . . ?
O12 C54 Tb2 59.4(3) . 3_756 ?
O12 C54 O11 121.5(6) . . ?
O12 C54 C51 120.0(6) . . ?
C51 C54 Tb2 177.6(4) . 3_756 ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C2 119.4(7) . . ?
C48 C49 C50 121.8(6) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C31 C32 C33 120.2(6) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C35 C40 C43 120.5(6) . . ?
C39 C40 C35 118.1(5) . . ?
C39 C40 C43 121.4(6) . . ?
C35 C36 C33 118.9(6) . . ?
C35 C36 C37 118.6(6) . . ?
C37 C36 C33 122.5(5) . . ?
C3 C2 C1 124.0(5) . . ?
C3 C2 C7 119.3(6) . . ?
C7 C2 C1 116.6(6) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 C38 121.1(6) . . ?
C36 C37 H37 119.5 . . ?
C48 C53 H53 119.3 . . ?
C52 C53 C48 121.3(6) . . ?
C52 C53 H53 119.3 . . ?
C38 C39 H39 118.8 . . ?
C40 C39 C38 122.3(6) . . ?
C40 C39 H39 118.8 . . ?
C4 C5 C8B 126.8(7) . . ?
C4 C5 C8A 112.5(8) . . ?
C6 C5 C4 118.7(7) . . ?
C6 C5 C8B 114.1(7) . . ?
C6 C5 C8A 126.9(7) . . ?
C3 C4 C5 119.9(7) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C7 C6 C5 121.0(7) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B C12B 120.0(6) . . ?
C21B C22B C12B 119.9(6) . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C24B C25B C27 118.8(6) . . ?
C26B C25B C27 120.7(6) . . ?
C26B C25B C24B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C25B C26B C21B 120.0 . . ?
C21B C26B H26B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C26B C21B C22B 120.0 . . ?
C26B C21B H21B 120.0 . . ?
O3 C20 Tb2 62.0(4) . 3_656 ?
O3 C20 C17B 122.3(8) . . ?
O3 C20 C17A 105.1(9) . . ?
O4 C20 Tb2 62.4(4) . 3_656 ?
O4 C20 O3 122.7(7) . . ?
O4 C20 C17B 114.0(8) . . ?
O4 C20 C17A 131.7(9) . . ?
C17B C20 Tb2 175.2(6) . 3_656 ?
C17A C20 Tb2 155.7(9) . 3_656 ?
C9B C8B C5 120.8(5) . . ?
C9B C8B C13B 120.0 . . ?
C13B C8B C5 118.5(5) . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C9B C10B C14B 116.6(6) . . ?
C11B C10B C14B 123.0(6) . . ?
C10B C11B H11B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C11B C12B C22B 121.2(6) . . ?
C13B C12B C22B 118.8(6) . . ?
C13B C12B C11B 120.0 . . ?
C8B C13B H13B 120.0 . . ?
C12B C13B C8B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C15B C14B C10B 120.8(6) . . ?
C15B C14B C19B 120.0 . . ?
C19B C14B C10B 118.8(6) . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B C20 116.5(6) . . ?
C18B C17B C20 121.7(6) . . ?
C18B C17B C16B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C14B C19B H19B 120.0 . . ?
C18B C19B C14B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A C12A 120.7(8) . . ?
C21A C22A C12A 119.2(8) . . ?
C22A C23A H23A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A C27 121.0(8) . . ?
C26A C25A C27 118.3(8) . . ?
C26A C25A C24A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C25A C26A C21A 120.0 . . ?
C21A C26A H26A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C26A C21A C22A 120.0 . . ?
C26A C21A H21A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A C14A 118.4(9) . . ?
C11A C10A C14A 121.0(9) . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A C22A 122.2(8) . . ?
C11A C12A C13A 120.0 . . ?
C13A C12A C22A 117.7(8) . . ?
C12A C13A H13A 120.0 . . ?
C8A C13A C12A 120.0 . . ?
C8A C13A H13A 120.0 . . ?
C9A C8A C5 119.7(8) . . ?
C13A C8A C5 118.3(8) . . ?
C13A C8A C9A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C20 128.6(9) . . ?
C18A C17A C20 111.0(9) . . ?
C18A C17A C16A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C18A C19A C14A 120.0 . . ?
C14A C19A H19A 120.0 . . ?
C19A C14A C10A 118.3(9) . . ?
C19A C14A C15A 120.0 . . ?
C15A C14A C10A 121.7(9) . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?

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 O2 C1 O1 19.7(5) 4_565 . . . ?
Tb1 O2 C1 C2 -156.9(5) 4_565 . . . ?
Tb1 O11 C54 Tb2 144(2) . . . 3_756 ?
Tb1 O11 C54 O12 148.6(17) . . . . ?
Tb1 O11 C54 C51 -33(2) . . . . ?
Tb1 O6 C27 O5 -2.8(10) . . . . ?
Tb1 O6 C27 C25B -172.0(5) . . . . ?
Tb1 O6 C27 C25A 166.1(6) . . . . ?
Tb1 O10 C47 O9 -13.0(6) 2_645 . . . ?
Tb1 O10 C47 C46 167.4(5) 2_645 . . . ?
Tb1 C47 C46 C41 88(3) 2_645 . . . ?
Tb1 C47 C46 C45 -89(3) 2_645 . . . ?
Tb1 O8 C28 Tb2 -91.4(4) 4_565 . . 2_655 ?
Tb1 O8 C28 O7 -94.9(6) 4_565 . . . ?
Tb1 O8 C28 C30 87.7(6) 4_565 . . . ?
Tb1 O1 C1 O2 -20.6(5) 4_565 . . . ?
Tb1 O1 C1 C2 155.9(5) 4_565 . . . ?
Tb1 C1 C2 C3 -104.0(13) 4_565 . . . ?
Tb1 C1 C2 C7 72.6(13) 4_565 . . . ?
Tb2 O5 C27 O6 -29.4(10) . . . . ?
Tb2 O5 C27 C25B 140.0(6) . . . . ?
Tb2 O5 C27 C25A 161.3(6) . . . . ?
Tb2 O2 C1 Tb1 -112.2(6) 4_565 . . 4_565 ?
Tb2 O2 C1 O1 -92.6(8) 4_565 . . . ?
Tb2 O2 C1 C2 90.9(7) 4_565 . . . ?
Tb2 O11 C54 O12 4.2(6) 3_756 . . . ?
Tb2 O11 C54 C51 -177.4(4) 3_756 . . . ?
Tb2 O12 C54 O11 -4.3(6) 3_756 . . . ?
Tb2 O12 C54 C51 177.3(4) 3_756 . . . ?
Tb2 O7 C28 C30 -178.7(5) 2_655 . . . ?
Tb2 O7 C28 O8 3.9(6) 2_655 . . . ?
Tb2 O3 C20 O4 15.0(8) 3_656 . . . ?
Tb2 O3 C20 C17B -177.5(8) 3_656 . . . ?
Tb2 O3 C20 C17A -157.9(8) 3_656 . . . ?
Tb2 O4 C20 O3 -14.9(8) 3_656 . . . ?
Tb2 O4 C20 C17B 176.6(7) 3_656 . . . ?
Tb2 O4 C20 C17A 155.8(12) 3_656 . . . ?
Tb2 O8 C28 O7 -3.6(6) 2_655 . . . ?
Tb2 O8 C28 C30 179.0(5) 2_655 . . . ?
Tb2 C20 C17A C16A -76(2) 3_656 . . . ?
Tb2 C20 C17A C18A 111.9(16) 3_656 . . . ?
O5 C27 C25B C24B 16.1(8) . . . . ?
O5 C27 C25B C26B -171.7(5) . . . . ?
O5 C27 C25A C24A -2.4(10) . . . . ?
O5 C27 C25A C26A -172.8(6) . . . . ?
O2 C1 C2 C3 -11.7(9) . . . . ?
O2 C1 C2 C7 164.9(6) . . . . ?
O6 C27 C25B C24B -173.5(5) . . . . ?
O6 C27 C25B C26B -1.2(9) . . . . ?
O6 C27 C25A C24A -172.8(6) . . . . ?
O6 C27 C25A C26A 16.9(10) . . . . ?
O10 C47 O9 Tb1 12.6(6) . . . 2_645 ?
O10 C47 C46 C41 8.9(9) . . . . ?
O10 C47 C46 C45 -168.0(6) . . . . ?
O3 C20 C17B C16B -0.4(11) . . . . ?
O3 C20 C17B C18B 164.0(7) . . . . ?
O3 C20 C17A C16A -21.8(14) . . . . ?
O3 C20 C17A C18A 165.9(7) . . . . ?
O4 C20 C17B C16B 168.1(6) . . . . ?
O4 C20 C17B C18B -27.5(10) . . . . ?
O4 C20 C17A C16A 166.2(9) . . . . ?
O4 C20 C17A C18A -6.0(15) . . . . ?
C30 C29 C34 C33 -0.6(11) . . . . ?
C30 C31 C32 C33 -1.1(12) . . . . ?
O1 C1 C2 C3 171.8(6) . . . . ?
O1 C1 C2 C7 -11.6(9) . . . . ?
O9 C47 C46 C41 -170.8(6) . . . . ?
O9 C47 C46 C45 12.3(9) . . . . ?
C51 C50 C49 C48 1.6(10) . . . . ?
C51 C52 C53 C48 3.3(11) . . . . ?
C48 C38 C37 C36 175.9(7) . . . . ?
C48 C38 C39 C40 -178.1(7) . . . . ?
C27 C25B C26B C21B -172.2(8) . . . . ?
C27 C25A C26A C21A 170.4(9) . . . . ?
C28 C30 C29 C34 -177.0(6) . . . . ?
C28 C30 C31 C32 177.8(7) . . . . ?
C41 C42 C43 C44 -1.5(10) . . . . ?
C41 C42 C43 C40 178.7(6) . . . . ?
C38 C48 C49 C50 178.3(6) . . . . ?
C38 C48 C53 C52 179.2(6) . . . . ?
C35 C40 C39 C38 2.6(11) . . . . ?
C35 C36 C37 C38 1.5(11) . . . . ?
C29 C30 C28 O7 174.6(6) . . . . ?
C29 C30 C28 O8 -8.0(10) . . . . ?
C29 C30 C31 C32 1.4(11) . . . . ?
C29 C34 C33 C32 0.9(11) . . . . ?
C29 C34 C33 C36 -176.8(7) . . . . ?
C34 C33 C32 C31 0.0(11) . . . . ?
C34 C33 C36 C35 24.8(11) . . . . ?
C34 C33 C36 C37 -157.6(7) . . . . ?
C42 C41 C46 C47 -177.5(6) . . . . ?
C42 C41 C46 C45 -0.5(10) . . . . ?
C42 C43 C40 C35 34.3(10) . . . . ?
C42 C43 C40 C39 -144.3(7) . . . . ?
C31 C30 C28 O7 -1.8(10) . . . . ?
C31 C30 C28 O8 175.6(6) . . . . ?
C31 C30 C29 C34 -0.5(11) . . . . ?
C33 C36 C37 C38 -176.0(7) . . . . ?
C45 C44 C43 C42 1.2(10) . . . . ?
C45 C44 C43 C40 -179.0(6) . . . . ?
C46 C47 O9 Tb1 -167.7(5) . . . 2_645 ?
C46 C41 C42 C43 1.1(10) . . . . ?
C46 C45 C44 C43 -0.6(10) . . . . ?
C50 C51 C52 C53 -2.9(10) . . . . ?
C50 C51 C54 O11 29.8(8) . . . . ?
C50 C51 C54 O12 -151.7(6) . . . . ?
C52 C51 C50 C49 0.5(9) . . . . ?
C52 C51 C54 O11 -152.2(6) . . . . ?
C52 C51 C54 O12 26.3(8) . . . . ?
C44 C45 C46 C47 177.2(6) . . . . ?
C44 C45 C46 C41 0.2(10) . . . . ?
C44 C43 C40 C35 -145.6(7) . . . . ?
C44 C43 C40 C39 35.8(11) . . . . ?
C43 C40 C39 C38 -178.8(7) . . . . ?
C54 C51 C50 C49 178.4(6) . . . . ?
C54 C51 C52 C53 179.1(6) . . . . ?
C49 C48 C38 C37 45.8(10) . . . . ?
C49 C48 C38 C39 -137.2(7) . . . . ?
C49 C48 C53 C52 -1.2(11) . . . . ?
C32 C33 C36 C35 -152.7(7) . . . . ?
C32 C33 C36 C37 24.8(11) . . . . ?
C40 C35 C36 C33 177.8(7) . . . . ?
C40 C35 C36 C37 0.2(11) . . . . ?
C36 C35 C40 C43 179.1(7) . . . . ?
C36 C35 C40 C39 -2.2(11) . . . . ?
C36 C33 C32 C31 177.6(7) . . . . ?
C2 C3 C4 C5 -2.5(12) . . . . ?
C2 C7 C6 C5 0.2(14) . . . . ?
C37 C38 C39 C40 -0.9(11) . . . . ?
C53 C48 C38 C37 -134.6(7) . . . . ?
C53 C48 C38 C39 42.4(10) . . . . ?
C53 C48 C49 C50 -1.3(10) . . . . ?
C39 C38 C37 C36 -1.2(11) . . . . ?
C5 C8B C9B C10B -170.8(9) . . . . ?
C5 C8B C13B C12B 171.0(9) . . . . ?
C4 C3 C2 C1 177.9(7) . . . . ?
C4 C3 C2 C7 1.3(11) . . . . ?
C4 C5 C6 C7 -1.3(14) . . . . ?
C4 C5 C8B C9B 27.3(13) . . . . ?
C4 C5 C8B C13B -143.7(8) . . . . ?
C4 C5 C8A C9A 52.2(11) . . . . ?
C4 C5 C8A C13A -144.1(8) . . . . ?
C6 C7 C2 C1 -177.0(7) . . . . ?
C6 C7 C2 C3 -0.2(12) . . . . ?
C6 C5 C4 C3 2.4(13) . . . . ?
C6 C5 C8B C9B -145.1(7) . . . . ?
C6 C5 C8B C13B 43.9(11) . . . . ?
C6 C5 C8A C9A -143.5(9) . . . . ?
C6 C5 C8A C13A 20.1(15) . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C22B C12B C13B C8B -177.3(8) . . . . ?
C23B C22B C21B C26B 0.0 . . . . ?
C23B C22B C12B C11B -25.8(9) . . . . ?
C23B C22B C12B C13B 151.4(5) . . . . ?
C23B C24B C25B C27 172.3(7) . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C24B C25B C26B C21B 0.0 . . . . ?
C25B C26B C21B C22B 0.0 . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C21B C22B C12B C11B 158.4(5) . . . . ?
C21B C22B C12B C13B -24.4(9) . . . . ?
C20 C17B C18B C19B -163.9(9) . . . . ?
C20 C17A C18A C19A 173.0(12) . . . . ?
C8B C5 C4 C3 -169.7(8) . . . . ?
C8B C5 C6 C7 171.8(9) . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
C8B C9B C10B C14B 172.7(8) . . . . ?
C9B C8B C13B C12B 0.0 . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C9B C10B C14B C15B -35.9(9) . . . . ?
C9B C10B C14B C19B 151.7(5) . . . . ?
C10B C11B C12B C22B 177.2(9) . . . . ?
C10B C11B C12B C13B 0.0 . . . . ?
C10B C14B C15B C16B -172.3(9) . . . . ?
C10B C14B C19B C18B 172.4(9) . . . . ?
C11B C10B C14B C15B 136.6(6) . . . . ?
C11B C10B C14B C19B -35.8(9) . . . . ?
C11B C12B C13B C8B 0.0 . . . . ?
C12B C22B C23B C24B -175.8(8) . . . . ?
C12B C22B C21B C26B 175.8(8) . . . . ?
C13B C8B C9B C10B 0.0 . . . . ?
C14B C10B C11B C12B -172.3(9) . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C15B C14B C19B C18B 0.0 . . . . ?
C15B C16B C17B C20 164.7(8) . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
C17B C18B C19B C14B 0.0 . . . . ?
C19B C14B C15B C16B 0.0 . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C22A C12A C13A C8A -178.2(11) . . . . ?
C23A C22A C21A C26A 0.0 . . . . ?
C23A C22A C12A C11A -21.6(12) . . . . ?
C23A C22A C12A C13A 156.6(7) . . . . ?
C23A C24A C25A C27 -170.2(10) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C21A 0.0 . . . . ?
C25A C26A C21A C22A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C21A C22A C12A C11A 157.0(7) . . . . ?
C21A C22A C12A C13A -24.8(12) . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C9A C10A C14A C19A 149.0(8) . . . . ?
C9A C10A C14A C15A -34.2(13) . . . . ?
C10A C9A C8A C5 163.4(12) . . . . ?
C10A C9A C8A C13A 0.0 . . . . ?
C10A C11A C12A C22A 178.1(12) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C10A C14A C15A C16A -176.7(13) . . . . ?
C11A C10A C14A C19A -40.3(13) . . . . ?
C11A C10A C14A C15A 136.5(9) . . . . ?
C11A C12A C13A C8A 0.0 . . . . ?
C12A C22A C23A C24A 178.6(11) . . . . ?
C12A C22A C21A C26A -178.6(11) . . . . ?
C12A C13A C8A C5 -163.6(11) . . . . ?
C12A C13A C8A C9A 0.0 . . . . ?
C8A C5 C4 C3 168.1(8) . . . . ?
C8A C5 C6 C7 -164.7(10) . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C8A C9A C10A C14A 170.8(12) . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C16A C15A C14A 0.0 . . . . ?
C17A C18A C19A C14A 0.0 . . . . ?
C18A C19A C14A C10A 176.8(13) . . . . ?
C18A C19A C14A C15A 0.0 . . . . ?
C19A C14A C15A C16A 0.0 . . . . ?
C14A C10A C11A C12A -170.6(12) . . . . ?
C15A C16A C17A C20 -171.6(14) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2096097'
loop_
_audit_author_name
_audit_author_address
'Ying Shi'
;Nankai University
China
;
_audit_update_record             
;
2021-07-13 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2021-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H13 N S2'
_chemical_formula_sum            'C11 H13 N S2'
_chemical_formula_weight         223.34
_chemical_absolute_configuration ?
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   21.386(2)
_cell_length_b                   5.4755(6)
_cell_length_c                   10.7641(11)
_cell_angle_alpha                90
_cell_angle_beta                 118.825(12)
_cell_angle_gamma                90
_cell_volume                     1104.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2365
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9350
_cell_measurement_theta_min      3.1630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       slice
_exptl_crystal_F_000             472
_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  0.0569
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2988
_diffrn_reflns_point_group_measured_fraction_full 0.864
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         3.787
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_full    0.741
_reflns_Friedel_fraction_max     0.741
_reflns_number_gt                1578
_reflns_number_total             1688
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 
;
 Flack x determined using 566 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.20(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1688
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0918
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1212P)²+11.7134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2340
_refine_ls_wR_factor_ref         0.2383
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 C1(H1A,H1B,H1C)
2.b Ternary CH refined with riding coordinates:
 C5(H5)
2.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C2(H2A,H2B)
2.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C7(H7), C8(H8), C9(H9), C1AA(H1AA)
2.e Fitted hexagon refined as free rotating group:
 C11(C6,C7,C8,C9,C1AA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
S2 S -0.43193(12) -0.2330(5) -0.0591(2) 0.0267(5) Uani 1 1 d . . . . .
S1 S -0.55810(14) -0.5338(5) -0.2437(2) 0.0355(7) Uani 1 1 d . . . . .
N1 N -0.5519(4) -0.1907(13) -0.0608(7) 0.0203(17) Uani 1 1 d . . . . .
C1 C -0.6771(6) -0.079(3) -0.2187(10) 0.039(3) Uani 1 1 d . . . . .
H1A H -0.6756 -0.1328 -0.3022 0.059 Uiso 1 1 d R . . . .
H1B H -0.6647 0.0905 -0.2026 0.059 Uiso 1 1 d R . . . .
H1C H -0.7244 -0.1023 -0.2317 0.059 Uiso 1 1 d R . . . .
C5 C -0.4332(5) 0.0039(17) 0.0574(10) 0.023(2) Uani 1 1 d . . . . .
H5 H -0.4286 0.1639 0.0218 0.028 Uiso 1 1 calc R . . . .
C3 C -0.5213(5) -0.3167(17) -0.1228(10) 0.027(2) Uani 1 1 d . . . . .
C4 C -0.5076(5) -0.0143(19) 0.0504(10) 0.028(2) Uani 1 1 d . . . . .
H4A H -0.5019 -0.0675 0.1412 0.034 Uiso 1 1 calc R . . . .
H4B H -0.5305 0.1445 0.0288 0.034 Uiso 1 1 calc R . . . .
C11 C -0.3697(2) -0.2319(8) 0.2898(4) 0.027(2) Uani 1 1 d . . . . .
H11 H -0.4052 -0.3505 0.2513 0.032 Uiso 1 1 calc R . . . .
C6 C -0.3722(3) -0.0299(9) 0.2094(4) 0.024(2) Uani 1 1 d G . . . .
C7 C -0.3192(3) 0.1474(9) 0.2670(6) 0.027(2) Uani 1 1 d G . . . .
H7 H -0.3208 0.2825 0.2132 0.032 Uiso 1 1 calc R . . . .
C8 C -0.2638(3) 0.1226(10) 0.4050(7) 0.029(2) Uani 1 1 d G . . . .
H8 H -0.2283 0.2411 0.4435 0.035 Uiso 1 1 calc R . . . .
C9 C -0.2613(3) -0.0794(11) 0.4854(5) 0.032(2) Uani 1 1 d G . . . .
H9 H -0.2242 -0.0960 0.5777 0.038 Uiso 1 1 calc R . . . .
C1AA C -0.3143(3) -0.2567(9) 0.4278(4) 0.027(2) Uani 1 1 d G . . . .
H1AA H -0.3126 -0.3918 0.4817 0.032 Uiso 1 1 calc R . . . .
C2 C -0.6255(5) -0.2236(19) -0.0945(9) 0.027(2) Uani 1 1 d . . . . .
H2A H -0.6304 -0.1779 -0.0126 0.032 Uiso 1 1 calc R . . . .
H2B H -0.6375 -0.3954 -0.1131 0.032 Uiso 1 1 calc R . . . .


_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
S2 C5 1.814(10) . ?
S2 C3 1.753(10) . ?
S1 C3 1.655(9) . ?
N1 C3 1.329(13) . ?
N1 C4 1.473(11) . ?
N1 C2 1.446(12) . ?
C1 C2 1.486(14) . ?
C5 C4 1.559(14) . ?
C5 C6 1.535(9) . ?
C11 C6 1.3900 . ?
C11 C1AA 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C1AA 1.3900 . ?

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
C3 S2 C5 94.6(5) . . ?
C3 N1 C4 118.0(8) . . ?
C3 N1 C2 123.2(7) . . ?
C2 N1 C4 118.8(8) . . ?
C4 C5 S2 106.0(6) . . ?
C6 C5 S2 111.2(6) . . ?
C6 C5 C4 111.6(8) . . ?
S1 C3 S2 120.7(7) . . ?
N1 C3 S2 112.0(6) . . ?
N1 C3 S1 127.3(7) . . ?
N1 C4 C5 108.8(8) . . ?
C6 C11 C1AA 120.0 . . ?
C11 C6 C5 121.2(5) . . ?
C11 C6 C7 120.0 . . ?
C7 C6 C5 118.8(5) . . ?
C8 C7 C6 120.0 . . ?
C7 C8 C9 120.0 . . ?
C1AA C9 C8 120.0 . . ?
C9 C1AA C11 120.0 . . ?
N1 C2 C1 114.0(9) . . ?

_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_Dy
_database_code_depnum_ccdc_archive 'CCDC 2034446'
loop_
_audit_author_name
_audit_author_address
'Ying Shi'
;Nankai University
China
;
_audit_update_record             
;
2021-07-13 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2021-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H31 Dy2 O13'
_chemical_formula_sum            'C54 H31 Dy2 O13'
_chemical_formula_weight         1212.79
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.5751(4)
_cell_length_b                   19.0251(4)
_cell_length_c                   27.2310(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.224(2)
_cell_angle_gamma                90
_cell_volume                     10417.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32614
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9350
_cell_measurement_theta_min      3.1630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       slice
_exptl_crystal_F_000             2364
_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  0.0384
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            65787
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.062
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_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                15735
_reflns_number_total             18351
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         18351
_refine_ls_number_restraints     1284
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0248P)²+9.7203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0712
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C9B-C8B \\sim C8B-C13B
 with sigma of 0.02
 C8B-C13B \\sim C13B-C12B
 with sigma of 0.02
 C13B-C12B \\sim C12B-C11B
 with sigma of 0.02
 C12B-C11B \\sim C11B-C10B
 with sigma of 0.02
 C11B-C10B \\sim C10B-C9B
 with sigma of 0.02
 C10B-C9B \\sim C9B-C8B
 with sigma of 0.02
 C9A-C8A \\sim C8A-C13A
 with sigma of 0.02
 C8A-C13A \\sim C13A-C12A
 with sigma of 0.02
 C13A-C12A \\sim C12A-C11A
 with sigma of 0.02
 C12A-C11A \\sim C11A-C10A
 with sigma of 0.02
 C11A-C10A \\sim C10A-C9A
 with sigma of 0.02
 C10A-C9A \\sim C9A-C8A
 with sigma of 0.02
 C0-C10 \\sim C10-C8
 with sigma of 0.02
 C10-C8 \\sim C8-C5AA
 with sigma of 0.02
 C8-C5AA \\sim C5AA-C9
 with sigma of 0.02
 C5AA-C9 \\sim C9-C11
 with sigma of 0.02
 C9-C11 \\sim C11-C0
 with sigma of 0.02
 C11-C0 \\sim C0-C10
 with sigma of 0.02
 C12-C13 \\sim C13-C1A
 with sigma of 0.02
 C13-C1A \\sim C1A-C5AA
 with sigma of 0.02
 C1A-C5AA \\sim C5AA-C1B
 with sigma of 0.02
 C5AA-C1B \\sim C1B-C1C
 with sigma of 0.02
 C1B-C1C \\sim C1C-C12
 with sigma of 0.02
 C1C-C12 \\sim C12-C13
 with sigma of 0.02
 C15B-C14B \\sim C14B-C19B
 with sigma of 0.02
 C14B-C19B \\sim C19B-C18B
 with sigma of 0.02
 C19B-C18B \\sim C18B-C17B
 with sigma of 0.02
 C18B-C17B \\sim C17B-C16B
 with sigma of 0.02
 C17B-C16B \\sim C16B-C15B
 with sigma of 0.02
 C16B-C15B \\sim C15B-C14B
 with sigma of 0.02
 C15A-C14A \\sim C14A-C19A
 with sigma of 0.02
 C14A-C19A \\sim C19A-C18A
 with sigma of 0.02
 C19A-C18A \\sim C18A-C17A
 with sigma of 0.02
 C18A-C17A \\sim C17A-C16A
 with sigma of 0.02
 C17A-C16A \\sim C16A-C15A
 with sigma of 0.02
 C16A-C15A \\sim C15A-C14A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C10B \\sim C8B \\sim C11B \\sim C9B \\sim C13B \\sim C12B \\sim C9A \\sim C8A
\\sim C13A \\sim C12A \\sim C11A \\sim C10A: within 3.8A with sigma of 0.005
and sigma for terminal atoms of 0.005
C5AA \\sim C8 \\sim C9 \\sim C0 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim
C1A \\sim C1B \\sim C1C: within 3.8A with sigma of 0.005 and sigma for terminal
atoms of 0.005
C14B \\sim C18B \\sim C19B \\sim C15B \\sim C17B \\sim C16B \\sim C15A \\sim
C14A \\sim C19A \\sim C18A \\sim C17A \\sim C16A: within 3.8A with sigma of
0.005 and sigma for terminal atoms of 0.005
Uanis(C8B) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C13A)
\\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C12B) \\sim Ueq,
Uanis(C11B) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C9A)
\\sim Ueq, Uanis(C9B) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(C9B) = Uanis(C9A)
Uanis(C8B) = Uanis(C8A)
Uanis(C13B) = Uanis(C13A)
Uanis(C12B) = Uanis(C12A)
Uanis(C11B) = Uanis(C11A)
Uanis(C10B) = Uanis(C10A)
Uanis(C0) = Uanis(C12)
Uanis(C10) = Uanis(C13)
Uanis(C8) = Uanis(C1A)
Uanis(C11) = Uanis(C1C)
Uanis(C9) = Uanis(C1B)
Uanis(C15B) = Uanis(C15A)
Uanis(C14B) = Uanis(C14A)
Uanis(C19B) = Uanis(C19A)
Uanis(C18B) = Uanis(C18A)
Uanis(C17B) = Uanis(C17A)
Uanis(C16B) = Uanis(C16A)
4. Others
 Sof(C14B)=Sof(H14B)=Sof(C18B)=Sof(H18B)=Sof(C19B)=Sof(C15B)=Sof(H15B)=
 Sof(C17B)=Sof(H17B)=Sof(C16B)=Sof(C10B)=Sof(C8B)=Sof(C11B)=Sof(H11B)=Sof(C9B)=
 Sof(H9B)=Sof(C13B)=Sof(H13B)=Sof(C12B)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C0)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=1-FVAR(1)
 Sof(C9A)=Sof(H9A)=Sof(C8A)=Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(C11A)=Sof(H11A)=
 Sof(C10A)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C1A)=Sof(H1A)=Sof(C1B)=Sof(H1B)=
 Sof(C1C)=Sof(H1C)=Sof(C15A)=Sof(H15A)=Sof(C14A)=Sof(H14A)=Sof(C19A)=Sof(C18A)=
 Sof(H18A)=Sof(C17A)=Sof(H17A)=Sof(C16A)=FVAR(1)
5.a Riding coordinates:
 O7(H7)
5.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C7(H7A), C50(H50), C51(H51), C6(H6), C14B(H14B), C4(H4), C36(H36),
 C44(H44), C48(H48), C18B(H18B), C31(H31), C3(H3), C45(H45), C34(H34), C38(H38),
  C53(H53), C40(H40), C33(H33), C15B(H15B), C17B(H17B), C42(H42), C41(H41),
 C11B(H11B), C9B(H9B), C13B(H13B), C9A(H9A), C13A(H13A), C11A(H11A), C8(H8),
 C9(H9), C10(H10), C11(H11), C13(H13), C1A(H1A), C1B(H1B), C1C(H1C), C15A(H15A),
  C14A(H14A), C18A(H18A), C17A(H17A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy2 Dy 0.48055(2) 0.40033(2) 0.97903(2) 0.01223(4) Uani 1 1 d . . . . .
Dy1 Dy 0.12078(2) 0.01101(2) 0.44561(2) 0.01380(4) Uani 1 1 d . . . . .
O8 O 0.18897(10) 0.09158(11) 0.50432(8) 0.0211(5) Uani 1 1 d . . . . .
O10 O 0.04707(10) 0.77914(10) 0.51013(8) 0.0212(5) Uani 1 1 d . . . . .
O7 O 0.06331(9) 0.01255(10) 0.51027(7) 0.0137(4) Uani 1 1 d . . . . .
H7 H 0.0858 0.0276 0.5373 0.038(11) Uiso 1 1 d R . . . .
O1 O -0.03812(9) -0.13164(10) 0.43676(7) 0.0176(5) Uani 1 1 d . . . . .
O11 O 0.03554(10) 0.80846(11) 0.58611(8) 0.0226(5) Uani 1 1 d . . . . .
O6 O -0.36602(10) -0.39489(11) 0.05800(8) 0.0213(5) Uani 1 1 d . . . . .
O2 O 0.06615(9) -0.09905(10) 0.44262(7) 0.0167(4) Uani 1 1 d . . . . .
O13 O 0.50309(9) 0.45527(10) 0.90816(7) 0.0163(4) Uani 1 1 d . . . . .
O3 O 0.33491(12) -0.40669(12) 0.10636(9) 0.0314(6) Uani 1 1 d . . . . .
O5 O -0.31209(10) -0.43917(11) 0.00130(8) 0.0216(5) Uani 1 1 d . . . . .
O12 O 0.55916(10) 0.50510(12) 0.85795(8) 0.0238(5) Uani 1 1 d . . . . .
O9 O 0.09134(9) 0.13812(10) 0.47096(7) 0.0171(4) Uani 1 1 d . . . . .
O4 O 0.29194(11) -0.51433(13) 0.09515(9) 0.0304(6) Uani 1 1 d . . . . .
C1 C 0.01383(14) -0.13121(15) 0.41926(11) 0.0154(6) Uani 1 1 d . . . . .
C54 C 0.50698(14) 0.47713(15) 0.86422(11) 0.0153(6) Uani 1 1 d . . . . .
C30 C 0.11989(15) 0.25693(16) 0.53483(11) 0.0219(7) Uani 1 1 d . . . . .
H30 H 0.0771 0.2526 0.5153 0.026 Uiso 1 1 calc R . . . .
C5 C 0.01348(17) -0.2497(3) 0.28696(15) 0.0552(14) Uani 1 1 d . . . . .
C7 C -0.03698(16) -0.2167(2) 0.35562(14) 0.0382(10) Uani 1 1 d . . . . .
H7A H -0.0719 -0.2203 0.3723 0.046 Uiso 1 1 calc R . . . .
C50 C 0.38857(17) 0.51281(17) 0.74174(12) 0.0291(8) Uani 1 1 d . . . . .
H50 H 0.3836 0.5460 0.7161 0.035 Uiso 1 1 calc R . . . .
C51 C 0.44181(16) 0.51785(18) 0.78195(12) 0.0262(8) Uani 1 1 d . . . . .
H51 H 0.4731 0.5533 0.7827 0.031 Uiso 1 1 calc R . . . .
C6 C -0.03742(18) -0.2568(2) 0.31314(16) 0.0550(13) Uani 1 1 d . . . . .
H6 H -0.0718 -0.2885 0.3020 0.066 Uiso 1 1 calc R . . . .
C14B C 0.1793(5) -0.3514(6) 0.1797(4) 0.0471(9) Uani 0.475(6) 1 d D U P A 2
H14B H 0.1790 -0.3093 0.1971 0.056 Uiso 0.475(6) 1 calc R . P A 2
C49 C 0.34206(15) 0.45899(16) 0.73874(11) 0.0211(7) Uani 1 1 d . . . . .
C4 C 0.06576(16) -0.2045(2) 0.30556(14) 0.0435(11) Uani 1 1 d . . . . .
H4 H 0.1004 -0.2000 0.2887 0.052 Uiso 1 1 calc R . . . .
C36 C 0.18536(17) 0.45150(17) 0.60800(13) 0.0294(8) Uani 1 1 d . . . . .
H36 H 0.1523 0.4507 0.5789 0.035 Uiso 1 1 calc R . . . .
C28 C 0.14855(15) 0.14131(16) 0.50126(11) 0.0172(7) Uani 1 1 d . . . . .
C44 C 0.11342(17) 0.69065(17) 0.62839(13) 0.0290(8) Uani 1 1 d . . . . .
H44 H 0.1041 0.7243 0.6507 0.035 Uiso 1 1 calc R . . . .
C48 C 0.34988(16) 0.41078(17) 0.77782(12) 0.0258(8) Uani 1 1 d . . . . .
H48 H 0.3198 0.3740 0.7762 0.031 Uiso 1 1 calc R . . . .
C2 C 0.01537(15) -0.17139(18) 0.37338(12) 0.0241(7) Uani 1 1 d . . . . .
C47 C 0.05555(15) 0.76618(16) 0.55641(12) 0.0201(7) Uani 1 1 d . . . . .
C43 C 0.09193(16) 0.70087(16) 0.57693(12) 0.0245(7) Uani 1 1 d . . . . .
C18B C 0.1271(5) -0.4618(6) 0.1541(4) 0.0475(9) Uani 0.475(6) 1 d D U P A 2
H18B H 0.0927 -0.4940 0.1526 0.057 Uiso 0.475(6) 1 calc R . P A 2
C31 C 0.13626(16) 0.31539(17) 0.56537(12) 0.0254(8) Uani 1 1 d . . . . .
H31 H 0.1041 0.3494 0.5663 0.030 Uiso 1 1 calc R . . . .
C52 C 0.44877(14) 0.47013(15) 0.82128(11) 0.0167(6) Uani 1 1 d . . . . .
C27 C -0.31421(15) -0.40934(16) 0.04218(12) 0.0219(7) Uani 1 1 d . . . . .
C3 C 0.06700(15) -0.16673(19) 0.34812(12) 0.0283(8) Uani 1 1 d . . . . .
H3 H 0.1029 -0.1374 0.3604 0.034 Uiso 1 1 calc R . . . .
C29 C 0.16634(15) 0.20502(16) 0.53307(11) 0.0190(7) Uani 1 1 d . . . . .
C45 C 0.14837(17) 0.63120(17) 0.64653(13) 0.0309(8) Uani 1 1 d . . . . .
H45 H 0.1625 0.6251 0.6810 0.037 Uiso 1 1 calc R . . . .
C19B C 0.1236(5) -0.3955(5) 0.1745(4) 0.0468(9) Uani 0.475(6) 1 d D U P A 2
C34 C 0.22968(16) 0.21230(17) 0.56294(12) 0.0257(8) Uani 1 1 d . . . . .
H34 H 0.2611 0.1773 0.5627 0.031 Uiso 1 1 calc R . . . .
C38 C 0.25135(17) 0.51534(17) 0.67616(12) 0.0285(8) Uani 1 1 d . . . . .
H38 H 0.2627 0.5575 0.6931 0.034 Uiso 1 1 calc R . . . .
C53 C 0.40202(15) 0.41672(16) 0.81941(12) 0.0215(7) Uani 1 1 d . . . . .
H53 H 0.4057 0.3851 0.8459 0.026 Uiso 1 1 calc R . . . .
C39 C 0.28565(16) 0.45460(17) 0.69430(12) 0.0240(7) Uani 1 1 d . . . . .
C37 C 0.20055(17) 0.51510(16) 0.63339(12) 0.0283(8) Uani 1 1 d . . . . .
C40 C 0.26790(16) 0.39141(16) 0.66855(12) 0.0250(8) Uani 1 1 d . . . . .
H40 H 0.2897 0.3501 0.6808 0.030 Uiso 1 1 calc R . . . .
C33 C 0.24677(16) 0.27106(17) 0.59315(13) 0.0291(8) Uani 1 1 d . . . . .
H33 H 0.2897 0.2751 0.6125 0.035 Uiso 1 1 calc R . . . .
C32 C 0.20066(16) 0.32419(16) 0.59500(12) 0.0243(7) Uani 1 1 d . . . . .
C15B C 0.2349(7) -0.3673(9) 0.1603(4) 0.0470(9) Uani 0.475(6) 1 d D U P A 2
H15B H 0.2715 -0.3375 0.1653 0.056 Uiso 0.475(6) 1 calc R . P A 2
C35 C 0.21826(16) 0.38923(16) 0.62493(12) 0.0260(8) Uani 1 1 d . . . . .
C17B C 0.1834(5) -0.4788(7) 0.1359(4) 0.0476(9) Uani 0.475(6) 1 d D U P A 2
H17B H 0.1881 -0.5245 0.1252 0.057 Uiso 0.475(6) 1 calc R . P A 2
C42 C 0.10645(17) 0.65012(17) 0.54448(13) 0.0311(8) Uani 1 1 d . . . . .
H42 H 0.0925 0.6563 0.5100 0.037 Uiso 1 1 calc R . . . .
C46 C 0.16289(17) 0.58016(17) 0.61397(13) 0.0292(8) Uani 1 1 d . . . . .
C20 C 0.29094(16) -0.4514(2) 0.11078(12) 0.0333(9) Uani 1 1 d . . . . .
C41 C 0.14136(18) 0.59055(17) 0.56273(13) 0.0340(9) Uani 1 1 d . . . . .
H41 H 0.1506 0.5569 0.5404 0.041 Uiso 1 1 calc R . . . .
C16B C 0.2336(15) -0.4297(14) 0.1331(17) 0.0460(8) Uani 0.475(6) 1 d D U P A 2
C10B C 0.0629(4) -0.3735(5) 0.1912(3) 0.0407(8) Uani 0.475(6) 1 d D U P A 2
C8B C 0.0102(4) -0.3050(5) 0.2458(4) 0.0409(8) Uani 0.475(6) 1 d D U P A 2
C11B C 0.0011(4) -0.3902(5) 0.1620(3) 0.0409(8) Uani 0.475(6) 1 d D U P A 2
H11B H -0.0019 -0.4203 0.1347 0.049 Uiso 0.475(6) 1 calc R . P A 2
C9B C 0.0680(5) -0.3319(5) 0.2334(3) 0.0413(8) Uani 0.475(6) 1 d D U P A 2
H9B H 0.1095 -0.3219 0.2534 0.050 Uiso 0.475(6) 1 calc R . P A 2
C13B C -0.0512(5) -0.3209(5) 0.2154(3) 0.0411(8) Uani 0.475(6) 1 d D U P A 2
H13B H -0.0897 -0.3036 0.2238 0.049 Uiso 0.475(6) 1 calc R . P A 2
C12B C -0.0561(4) -0.3621(5) 0.1731(3) 0.0411(8) Uani 0.475(6) 1 d D U P A 2
C9A C 0.0672(4) -0.3044(5) 0.2218(3) 0.0413(8) Uani 0.525(6) 1 d D U P A 1
H9A H 0.1088 -0.2949 0.2418 0.050 Uiso 0.525(6) 1 calc R . P A 1
C8A C 0.0106(4) -0.2792(5) 0.2360(3) 0.0409(8) Uani 0.525(6) 1 d D U P A 1
C13A C -0.0512(4) -0.2932(5) 0.2046(3) 0.0411(8) Uani 0.525(6) 1 d D U P A 1
H13A H -0.0893 -0.2761 0.2138 0.049 Uiso 0.525(6) 1 calc R . P A 1
C12A C -0.0582(4) -0.3314(5) 0.1606(3) 0.0411(8) Uani 0.525(6) 1 d D U P A 1
C11A C -0.0003(3) -0.3569(5) 0.1477(3) 0.0409(8) Uani 0.525(6) 1 d D U P A 1
H11A H -0.0037 -0.3834 0.1186 0.049 Uiso 0.525(6) 1 calc R . P A 1
C10A C 0.0627(4) -0.3435(5) 0.1779(3) 0.0407(8) Uani 0.525(6) 1 d D U P A 1
C5AA C -0.24901(16) -0.3904(2) 0.07430(15) 0.0472(8) Uani 1 1 d D U . . .
C8 C -0.2421(5) -0.3767(6) 0.1250(3) 0.0503(9) Uani 0.475(6) 1 d D U P A 2
H8 H -0.2801 -0.3751 0.1384 0.060 Uiso 0.475(6) 1 calc R . P A 2
C9 C -0.1900(4) -0.4127(6) 0.0616(4) 0.0520(9) Uani 0.475(6) 1 d D U P A 2
H9 H -0.1920 -0.4357 0.0312 0.062 Uiso 0.475(6) 1 calc R . P A 2
C0 C -0.1227(5) -0.3743(6) 0.1401(4) 0.0502(9) Uani 0.475(6) 1 d D U P A 2
C10 C -0.1808(4) -0.3653(6) 0.1570(4) 0.0505(9) Uani 0.475(6) 1 d D U P A 2
H10 H -0.1789 -0.3514 0.1900 0.061 Uiso 0.475(6) 1 calc R . P A 2
C11 C -0.1285(4) -0.4015(6) 0.0933(4) 0.0516(9) Uani 0.475(6) 1 d D U P A 2
H11 H -0.0901 -0.4129 0.0820 0.062 Uiso 0.475(6) 1 calc R . P A 2
C12 C -0.1246(4) -0.3478(5) 0.1290(3) 0.0502(9) Uani 0.525(6) 1 d D U P A 1
C13 C -0.1826(4) -0.3307(5) 0.1440(3) 0.0505(9) Uani 0.525(6) 1 d D U P A 1
H13 H -0.1800 -0.3055 0.1736 0.061 Uiso 0.525(6) 1 calc R . P A 1
C1A C -0.2444(4) -0.3497(5) 0.1164(3) 0.0503(9) Uani 0.525(6) 1 d D U P A 1
H1A H -0.2828 -0.3350 0.1263 0.060 Uiso 0.525(6) 1 calc R . P A 1
C1B C -0.1938(4) -0.3868(5) 0.0509(4) 0.0520(9) Uani 0.525(6) 1 d D U P A 1
H1B H -0.1991 -0.3970 0.0169 0.062 Uiso 0.525(6) 1 calc R . P A 1
C1C C -0.1316(4) -0.3680(5) 0.0792(3) 0.0516(9) Uani 0.525(6) 1 d D U P A 1
H1C H -0.0946 -0.3691 0.0646 0.062 Uiso 0.525(6) 1 calc R . P A 1
C15A C 0.2346(6) -0.3564(8) 0.1505(4) 0.0470(9) Uani 0.525(6) 1 d D U P A 1
H15A H 0.2718 -0.3283 0.1514 0.056 Uiso 0.525(6) 1 calc R . P A 1
C14A C 0.1803(4) -0.3288(6) 0.1668(3) 0.0471(9) Uani 0.525(6) 1 d D U P A 1
H14A H 0.1817 -0.2838 0.1804 0.056 Uiso 0.525(6) 1 calc R . P A 1
C19A C 0.1233(4) -0.3706(5) 0.1622(3) 0.0468(9) Uani 0.525(6) 1 d D U P A 1
C18A C 0.1211(4) -0.4369(5) 0.1392(3) 0.0475(9) Uani 0.525(6) 1 d D U P A 1
H18A H 0.0822 -0.4633 0.1348 0.057 Uiso 0.525(6) 1 calc R . P A 1
C17A C 0.1754(5) -0.4640(7) 0.1230(3) 0.0476(9) Uani 0.525(6) 1 d D U P A 1
H17A H 0.1726 -0.5067 0.1060 0.057 Uiso 0.525(6) 1 calc R . P A 1
C16A C 0.2348(13) -0.4252(13) 0.1329(15) 0.0460(8) Uani 0.525(6) 1 d D U P A 1


_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
Dy2 Dy1 3.62083(19) 4_666 ?
Dy2 O10 2.408(2) 2_546 ?
Dy2 O7 2.3599(19) 2_556 ?
Dy2 O7 2.3994(18) 4_666 ?
Dy2 O1 2.4251(19) 2_556 ?
Dy2 O11 2.462(2) 2_546 ?
Dy2 O6 2.3611(19) 3_556 ?
Dy2 O2 2.519(2) 2_556 ?
Dy2 O13 2.3260(19) . ?
Dy2 O9 2.4476(19) 4_666 ?
Dy2 C1 2.812(3) 2_556 ?
Dy2 C47 2.774(3) 2_546 ?
Dy1 O8 2.434(2) . ?
Dy1 O7 2.3198(19) . ?
Dy1 O2 2.3697(19) . ?
Dy1 O13 2.5039(19) 4_565 ?
Dy1 O3 2.415(2) 2 ?
Dy1 O5 2.278(2) 4_656 ?
Dy1 O12 2.474(2) 4_565 ?
Dy1 O9 2.621(2) . ?
Dy1 O4 2.352(2) 2 ?
Dy1 C54 2.872(3) 4_565 ?
Dy1 C28 2.899(3) . ?
Dy1 C20 2.711(3) 2 ?
O8 C28 1.251(4) . ?
O10 Dy2 2.408(2) 2_556 ?
O10 C47 1.260(4) . ?
O7 Dy2 2.3599(19) 2_546 ?
O7 Dy2 2.3994(18) 4_565 ?
O1 Dy2 2.4252(19) 2_546 ?
O1 C1 1.259(3) . ?
O11 Dy2 2.462(2) 2_556 ?
O11 C47 1.270(4) . ?
O6 Dy2 2.3611(19) 3_556 ?
O6 C27 1.262(4) . ?
O2 Dy2 2.519(2) 2_546 ?
O2 C1 1.284(3) . ?
O13 Dy1 2.5039(19) 4_666 ?
O13 C54 1.285(3) . ?
O3 Dy1 2.415(2) 2_545 ?
O3 C20 1.266(4) . ?
O5 Dy1 2.278(2) 4 ?
O5 C27 1.258(4) . ?
O12 Dy1 2.473(2) 4_666 ?
O12 C54 1.242(3) . ?
O9 Dy2 2.4476(19) 4_565 ?
O9 C28 1.288(3) . ?
O4 Dy1 2.352(2) 2_545 ?
O4 C20 1.272(4) . ?
C1 Dy2 2.812(3) 2_546 ?
C1 C2 1.471(4) . ?
C54 Dy1 2.872(3) 4_666 ?
C54 C52 1.492(4) . ?
C30 C31 1.387(4) . ?
C30 C29 1.382(4) . ?
C5 C6 1.392(5) . ?
C5 C4 1.387(5) . ?
C5 C8B 1.528(10) . ?
C5 C8A 1.485(9) . ?
C7 C6 1.384(5) . ?
C7 C2 1.385(4) . ?
C50 C51 1.378(4) . ?
C50 C49 1.392(5) . ?
C51 C52 1.388(4) . ?
C14B C19B 1.405(10) . ?
C14B C15B 1.390(11) . ?
C49 C48 1.388(4) . ?
C49 C39 1.491(4) . ?
C4 C3 1.359(4) . ?
C36 C37 1.396(4) . ?
C36 C35 1.394(4) . ?
C28 C29 1.490(4) . ?
C44 C43 1.391(4) . ?
C44 C45 1.375(4) . ?
C48 C53 1.390(4) . ?
C2 C3 1.385(4) . ?
C47 Dy2 2.774(3) 2_556 ?
C47 C43 1.497(4) . ?
C43 C42 1.383(4) . ?
C18B C19B 1.386(10) . ?
C18B C17B 1.392(10) . ?
C31 C32 1.408(4) . ?
C52 C53 1.393(4) . ?
C27 C5AA 1.483(4) . ?
C29 C34 1.389(4) . ?
C45 C46 1.389(5) . ?
C19B C10B 1.478(13) . ?
C34 C33 1.388(4) . ?
C38 C39 1.389(4) . ?
C38 C37 1.390(4) . ?
C39 C40 1.401(4) . ?
C37 C46 1.496(4) . ?
C40 C35 1.393(4) . ?
C33 C32 1.395(4) . ?
C32 C35 1.484(4) . ?
C15B C16B 1.398(14) . ?
C17B C16B 1.406(15) . ?
C42 C41 1.377(4) . ?
C46 C41 1.386(5) . ?
C20 Dy1 2.711(3) 2_545 ?
C20 C16B 1.50(3) . ?
C20 C16A 1.50(3) . ?
C10B C11B 1.386(9) . ?
C10B C9B 1.380(9) . ?
C8B C9B 1.400(9) . ?
C8B C13B 1.389(9) . ?
C11B C12B 1.383(9) . ?
C13B C12B 1.379(9) . ?
C12B C0 1.489(13) . ?
C9A C8A 1.388(9) . ?
C9A C10A 1.393(8) . ?
C8A C13A 1.400(9) . ?
C13A C12A 1.384(8) . ?
C12A C11A 1.396(8) . ?
C12A C12 1.486(12) . ?
C11A C10A 1.405(8) . ?
C10A C19A 1.493(12) . ?
C5AA C8 1.383(9) . ?
C5AA C9 1.396(9) . ?
C5AA C1A 1.369(8) . ?
C5AA C1B 1.416(9) . ?
C8 C10 1.390(9) . ?
C9 C11 1.390(9) . ?
C0 C10 1.378(10) . ?
C0 C11 1.359(10) . ?
C12 C13 1.379(9) . ?
C12 C1C 1.389(9) . ?
C13 C1A 1.382(9) . ?
C1B C1C 1.394(9) . ?
C15A C14A 1.390(10) . ?
C15A C16A 1.395(13) . ?
C14A C19A 1.400(10) . ?
C19A C18A 1.405(10) . ?
C18A C17A 1.386(9) . ?
C17A C16A 1.404(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Dy2 Dy1 134.29(5) 2_546 4_666 ?
O10 Dy2 O1 74.01(7) 2_546 2_556 ?
O10 Dy2 O11 53.80(7) 2_546 2_546 ?
O10 Dy2 O2 76.01(7) 2_546 2_556 ?
O10 Dy2 O9 88.47(7) 2_546 4_666 ?
O10 Dy2 C1 68.68(8) 2_546 2_556 ?
O10 Dy2 C47 26.97(8) 2_546 2_546 ?
O7 Dy2 Dy1 39.09(5) 4_666 4_666 ?
O7 Dy2 Dy1 87.45(4) 2_556 4_666 ?
O7 Dy2 O10 141.84(7) 4_666 2_546 ?
O7 Dy2 O10 138.14(7) 2_556 2_546 ?
O7 Dy2 O7 65.95(8) 2_556 4_666 ?
O7 Dy2 O1 103.47(7) 2_556 2_556 ?
O7 Dy2 O1 70.74(7) 4_666 2_556 ?
O7 Dy2 O11 136.30(7) 4_666 2_546 ?
O7 Dy2 O11 137.28(7) 2_556 2_546 ?
O7 Dy2 O6 73.69(7) 2_556 3_556 ?
O7 Dy2 O2 93.77(6) 4_666 2_556 ?
O7 Dy2 O2 70.53(6) 2_556 2_556 ?
O7 Dy2 O9 132.01(7) 2_556 4_666 ?
O7 Dy2 O9 68.52(6) 4_666 4_666 ?
O7 Dy2 C1 85.42(7) 4_666 2_556 ?
O7 Dy2 C1 90.48(8) 2_556 2_556 ?
O7 Dy2 C47 142.58(8) 2_556 2_546 ?
O7 Dy2 C47 151.25(8) 4_666 2_546 ?
O1 Dy2 Dy1 95.67(5) 2_556 4_666 ?
O1 Dy2 O11 117.87(7) 2_556 2_546 ?
O1 Dy2 O2 52.96(6) 2_556 2_556 ?
O1 Dy2 O9 74.47(6) 2_556 4_666 ?
O1 Dy2 C1 26.52(7) 2_556 2_556 ?
O1 Dy2 C47 98.02(8) 2_556 2_546 ?
O11 Dy2 Dy1 98.19(5) 2_546 4_666 ?
O11 Dy2 O2 126.61(7) 2_546 2_556 ?
O11 Dy2 C1 121.95(8) 2_546 2_556 ?
O11 Dy2 C47 27.24(8) 2_546 2_546 ?
O6 Dy2 Dy1 133.59(5) 3_556 4_666 ?
O6 Dy2 O10 76.72(7) 3_556 2_546 ?
O6 Dy2 O7 138.66(7) 3_556 4_666 ?
O6 Dy2 O1 129.52(7) 3_556 2_556 ?
O6 Dy2 O11 72.03(7) 3_556 2_546 ?
O6 Dy2 O2 80.61(7) 3_556 2_556 ?
O6 Dy2 O9 144.37(7) 3_556 4_666 ?
O6 Dy2 C1 103.91(8) 3_556 2_556 ?
O6 Dy2 C47 69.00(8) 3_556 2_546 ?
O2 Dy2 Dy1 132.68(4) 2_556 4_666 ?
O2 Dy2 C1 27.15(7) 2_556 2_556 ?
O2 Dy2 C47 100.19(8) 2_556 2_546 ?
O13 Dy2 Dy1 43.34(5) . 4_666 ?
O13 Dy2 O10 128.75(7) . 2_546 ?
O13 Dy2 O7 74.48(7) . 4_666 ?
O13 Dy2 O7 81.05(7) . 2_556 ?
O13 Dy2 O1 138.93(7) . 2_556 ?
O13 Dy2 O11 75.01(7) . 2_546 ?
O13 Dy2 O6 91.24(7) . 3_556 ?
O13 Dy2 O2 151.58(7) . 2_556 ?
O13 Dy2 O9 72.96(7) . 4_666 ?
O13 Dy2 C1 159.90(8) . 2_556 ?
O13 Dy2 C47 102.16(8) . 2_546 ?
O9 Dy2 Dy1 46.36(5) 4_666 4_666 ?
O9 Dy2 O11 73.08(7) 4_666 2_546 ?
O9 Dy2 O2 127.37(6) 4_666 2_556 ?
O9 Dy2 C1 100.35(8) 4_666 2_556 ?
O9 Dy2 C47 83.09(8) 4_666 2_546 ?
C1 Dy2 Dy1 118.57(6) 2_556 4_666 ?
C47 Dy2 Dy1 120.68(7) 2_546 4_666 ?
C47 Dy2 C1 95.65(9) 2_546 2_556 ?
O8 Dy1 O13 118.65(6) . 4_565 ?
O8 Dy1 O12 144.92(7) . 4_565 ?
O8 Dy1 O9 51.62(6) . . ?
O8 Dy1 C54 136.04(8) . 4_565 ?
O8 Dy1 C28 25.25(7) . . ?
O8 Dy1 C20 81.01(9) . 2 ?
O7 Dy1 O8 78.99(7) . . ?
O7 Dy1 O2 73.92(7) . . ?
O7 Dy1 O13 72.63(6) . 4_565 ?
O7 Dy1 O3 138.85(7) . 2 ?
O7 Dy1 O12 119.64(7) . 4_565 ?
O7 Dy1 O9 66.73(6) . . ?
O7 Dy1 O4 157.45(7) . 2 ?
O7 Dy1 C54 96.97(7) . 4_565 ?
O7 Dy1 C28 70.62(7) . . ?
O7 Dy1 C20 159.54(10) . 2 ?
O2 Dy1 O8 141.47(7) . . ?
O2 Dy1 O13 78.56(6) . 4_565 ?
O2 Dy1 O3 141.99(7) . 2 ?
O2 Dy1 O12 73.43(7) . 4_565 ?
O2 Dy1 O9 133.63(6) . . ?
O2 Dy1 C54 74.91(7) . 4_565 ?
O2 Dy1 C28 144.41(7) . . ?
O2 Dy1 C20 125.70(10) . 2 ?
O13 Dy1 O9 67.25(6) 4_565 . ?
O13 Dy1 C54 26.55(7) 4_565 4_565 ?
O13 Dy1 C28 93.46(7) 4_565 . ?
O13 Dy1 C20 114.07(9) 4_565 2 ?
O3 Dy1 O8 74.93(8) 2 . ?
O3 Dy1 O13 92.74(7) 2 4_565 ?
O3 Dy1 O12 72.23(8) 2 4_565 ?
O3 Dy1 O9 72.13(7) 2 . ?
O3 Dy1 C54 81.03(8) 2 4_565 ?
O3 Dy1 C28 72.23(8) 2 . ?
O3 Dy1 C20 27.83(10) 2 2 ?
O5 Dy1 O8 75.91(7) 4_656 . ?
O5 Dy1 O7 80.62(7) 4_656 . ?
O5 Dy1 O2 73.09(7) 4_656 . ?
O5 Dy1 O13 145.36(7) 4_656 4_565 ?
O5 Dy1 O3 121.89(8) 4_656 2 ?
O5 Dy1 O12 133.07(7) 4_656 4_565 ?
O5 Dy1 O9 121.31(7) 4_656 . ?
O5 Dy1 O4 77.02(8) 4_656 2 ?
O5 Dy1 C54 147.28(8) 4_656 4_565 ?
O5 Dy1 C28 98.08(8) 4_656 . ?
O5 Dy1 C20 98.68(9) 4_656 2 ?
O12 Dy1 O13 52.03(6) 4_565 4_565 ?
O12 Dy1 O9 105.59(7) 4_565 . ?
O12 Dy1 C54 25.50(7) 4_565 4_565 ?
O12 Dy1 C28 127.92(8) 4_565 . ?
O12 Dy1 C20 75.76(8) 4_565 2 ?
O9 Dy1 C54 86.25(7) . 4_565 ?
O9 Dy1 C28 26.38(7) . . ?
O9 Dy1 C20 97.22(10) . 2 ?
O4 Dy1 O8 92.72(8) 2 . ?
O4 Dy1 O2 101.93(8) 2 . ?
O4 Dy1 O13 129.01(7) 2 4_565 ?
O4 Dy1 O3 55.65(8) 2 2 ?
O4 Dy1 O12 78.80(7) 2 4_565 ?
O4 Dy1 O9 123.75(7) 2 . ?
O4 Dy1 C54 103.36(8) 2 4_565 ?
O4 Dy1 C28 109.65(8) 2 . ?
O4 Dy1 C20 27.97(10) 2 2 ?
C54 Dy1 C28 111.99(8) 4_565 . ?
C20 Dy1 C54 94.40(9) 2 4_565 ?
C20 Dy1 C28 89.36(10) 2 . ?
C28 O8 Dy1 98.63(17) . . ?
C47 O10 Dy2 92.92(18) . 2_556 ?
Dy2 O7 Dy2 114.05(7) 2_546 4_565 ?
Dy1 O7 Dy2 100.20(7) . 4_565 ?
Dy1 O7 Dy2 110.62(8) . 2_546 ?
C1 O1 Dy2 94.16(16) . 2_546 ?
C47 O11 Dy2 90.18(17) . 2_556 ?
C27 O6 Dy2 133.12(19) . 3_556 ?
Dy1 O2 Dy2 103.79(7) . 2_546 ?
C1 O2 Dy2 89.26(16) . 2_546 ?
C1 O2 Dy1 141.27(18) . . ?
Dy2 O13 Dy1 97.05(7) . 4_666 ?
C54 O13 Dy2 168.66(19) . . ?
C54 O13 Dy1 92.91(16) . 4_666 ?
C20 O3 Dy1 89.2(2) . 2_545 ?
C27 O5 Dy1 136.87(19) . 4 ?
C54 O12 Dy1 95.48(17) . 4_666 ?
Dy2 O9 Dy1 91.12(6) 4_565 . ?
C28 O9 Dy2 134.34(18) . 4_565 ?
C28 O9 Dy1 88.93(17) . . ?
C20 O4 Dy1 91.9(2) . 2_545 ?
O1 C1 Dy2 59.32(14) . 2_546 ?
O1 C1 O2 120.4(3) . . ?
O1 C1 C2 119.4(3) . . ?
O2 C1 Dy2 63.58(14) . 2_546 ?
O2 C1 C2 120.1(3) . . ?
C2 C1 Dy2 160.7(2) . 2_546 ?
O13 C54 Dy1 60.55(14) . 4_666 ?
O13 C54 C52 120.2(3) . . ?
O12 C54 Dy1 59.02(15) . 4_666 ?
O12 C54 O13 119.5(3) . . ?
O12 C54 C52 120.3(3) . . ?
C52 C54 Dy1 178.7(2) . 4_666 ?
C29 C30 C31 120.8(3) . . ?
C6 C5 C8B 112.9(5) . . ?
C6 C5 C8A 123.8(4) . . ?
C4 C5 C6 118.8(3) . . ?
C4 C5 C8B 127.2(5) . . ?
C4 C5 C8A 116.7(5) . . ?
C6 C7 C2 120.1(3) . . ?
C51 C50 C49 121.2(3) . . ?
C50 C51 C52 120.2(3) . . ?
C7 C6 C5 120.2(4) . . ?
C15B C14B C19B 123.4(11) . . ?
C50 C49 C39 119.7(3) . . ?
C48 C49 C50 118.3(3) . . ?
C48 C49 C39 121.9(3) . . ?
C3 C4 C5 120.8(3) . . ?
C35 C36 C37 122.1(3) . . ?
O8 C28 Dy1 56.12(15) . . ?
O8 C28 O9 120.8(3) . . ?
O8 C28 C29 119.9(3) . . ?
O9 C28 Dy1 64.70(15) . . ?
O9 C28 C29 119.3(3) . . ?
C29 C28 Dy1 175.4(2) . . ?
C45 C44 C43 120.5(3) . . ?
C49 C48 C53 121.0(3) . . ?
C7 C2 C1 117.7(3) . . ?
C7 C2 C3 119.2(3) . . ?
C3 C2 C1 123.0(3) . . ?
O10 C47 Dy2 60.10(15) . 2_556 ?
O10 C47 O11 121.2(3) . . ?
O10 C47 C43 119.2(3) . . ?
O11 C47 Dy2 62.58(15) . 2_556 ?
O11 C47 C43 119.5(3) . . ?
C43 C47 Dy2 165.9(2) . 2_556 ?
C44 C43 C47 121.3(3) . . ?
C42 C43 C44 118.7(3) . . ?
C42 C43 C47 120.0(3) . . ?
C19B C18B C17B 118.2(10) . . ?
C30 C31 C32 121.2(3) . . ?
C51 C52 C54 118.7(3) . . ?
C51 C52 C53 119.4(3) . . ?
C53 C52 C54 121.8(3) . . ?
O6 C27 C5AA 118.0(3) . . ?
O5 C27 O6 126.2(3) . . ?
O5 C27 C5AA 115.8(3) . . ?
C4 C3 C2 120.8(3) . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 C34 118.6(3) . . ?
C34 C29 C28 120.4(3) . . ?
C44 C45 C46 120.8(3) . . ?
C14B C19B C10B 121.6(8) . . ?
C18B C19B C14B 118.3(9) . . ?
C18B C19B C10B 120.1(8) . . ?
C33 C34 C29 121.0(3) . . ?
C39 C38 C37 122.0(3) . . ?
C48 C53 C52 119.8(3) . . ?
C38 C39 C49 119.4(3) . . ?
C38 C39 C40 118.5(3) . . ?
C40 C39 C49 122.0(3) . . ?
C36 C37 C46 119.8(3) . . ?
C38 C37 C36 117.9(3) . . ?
C38 C37 C46 122.3(3) . . ?
C35 C40 C39 121.2(3) . . ?
C34 C33 C32 121.1(3) . . ?
C31 C32 C35 120.3(3) . . ?
C33 C32 C31 117.3(3) . . ?
C33 C32 C35 122.4(3) . . ?
C14B C15B C16B 117.5(16) . . ?
C36 C35 C32 118.8(3) . . ?
C40 C35 C36 118.3(3) . . ?
C40 C35 C32 122.9(3) . . ?
C18B C17B C16B 122.8(15) . . ?
C41 C42 C43 120.7(3) . . ?
C45 C46 C37 121.2(3) . . ?
C41 C46 C45 118.5(3) . . ?
C41 C46 C37 120.3(3) . . ?
O3 C20 Dy1 62.96(16) . 2_545 ?
O3 C20 O4 122.5(3) . . ?
O3 C20 C16B 119.7(8) . . ?
O3 C20 C16A 116.3(7) . . ?
O4 C20 Dy1 60.14(16) . 2_545 ?
O4 C20 C16B 117.7(7) . . ?
O4 C20 C16A 121.1(7) . . ?
C16B C20 Dy1 169.7(18) . 2_545 ?
C16A C20 Dy1 169.3(18) . 2_545 ?
C42 C41 C46 120.8(3) . . ?
C15B C16B C17B 118(2) . . ?
C15B C16B C20 121.5(13) . . ?
C17B C16B C20 119.4(14) . . ?
C11B C10B C19B 119.3(7) . . ?
C9B C10B C19B 119.9(7) . . ?
C9B C10B C11B 120.6(7) . . ?
C9B C8B C5 121.4(7) . . ?
C13B C8B C5 118.7(7) . . ?
C13B C8B C9B 119.2(8) . . ?
C12B C11B C10B 120.3(7) . . ?
C10B C9B C8B 119.4(8) . . ?
C12B C13B C8B 121.2(8) . . ?
C11B C12B C0 121.7(7) . . ?
C13B C12B C11B 119.1(7) . . ?
C13B C12B C0 119.2(7) . . ?
C8A C9A C10A 121.2(7) . . ?
C9A C8A C5 121.5(6) . . ?
C9A C8A C13A 118.0(7) . . ?
C13A C8A C5 119.6(6) . . ?
C12A C13A C8A 122.9(7) . . ?
C13A C12A C11A 117.6(7) . . ?
C13A C12A C12 121.7(7) . . ?
C11A C12A C12 120.7(6) . . ?
C12A C11A C10A 121.4(6) . . ?
C9A C10A C11A 118.9(7) . . ?
C9A C10A C19A 121.5(7) . . ?
C11A C10A C19A 119.6(6) . . ?
C8 C5AA C27 121.6(5) . . ?
C8 C5AA C9 113.2(7) . . ?
C9 C5AA C27 120.4(5) . . ?
C1A C5AA C27 121.6(5) . . ?
C1A C5AA C1B 115.4(6) . . ?
C1B C5AA C27 117.3(5) . . ?
C5AA C8 C10 122.9(9) . . ?
C11 C9 C5AA 121.7(8) . . ?
C10 C0 C12B 122.1(8) . . ?
C11 C0 C12B 120.8(8) . . ?
C11 C0 C10 116.9(8) . . ?
C0 C10 C8 120.5(8) . . ?
C0 C11 C9 121.8(9) . . ?
C13 C12 C12A 121.8(7) . . ?
C13 C12 C1C 115.9(7) . . ?
C1C C12 C12A 121.0(7) . . ?
C12 C13 C1A 122.1(7) . . ?
C5AA C1A C13 119.7(7) . . ?
C1C C1B C5AA 119.7(7) . . ?
C12 C1C C1B 120.2(8) . . ?
C14A C15A C16A 121.7(15) . . ?
C15A C14A C19A 118.1(10) . . ?
C14A C19A C10A 120.8(7) . . ?
C14A C19A C18A 119.9(8) . . ?
C18A C19A C10A 119.2(7) . . ?
C17A C18A C19A 121.6(9) . . ?
C18A C17A C16A 118.1(13) . . ?
C15A C16A C20 120.6(12) . . ?
C15A C16A C17A 119.6(19) . . ?
C17A C16A C20 117.5(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
