# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_AAA
_database_code_depnum_ccdc_archive 'CCDC 1891169'
loop_
_audit_author_name
_audit_author_address
'Zilu Chen'
;Guangxi Normal University
China
;
_audit_update_record             
;
2019-01-16 deposited with the CCDC.	2019-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H21 Dy N6 O8'
_chemical_formula_sum            'C31 H21 Dy N6 O8'
_chemical_formula_weight         768.04

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.674(6)
_cell_length_b                   17.476(9)
_cell_length_c                   12.846(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.10(4)
_cell_angle_gamma                90
_cell_volume                     2829(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5144
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      25.22

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_F_000             1516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    2.707
_shelx_estimated_absorpt_T_min   0.507
_shelx_estimated_absorpt_T_max   0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16663
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.975
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_full        25.017
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             4915
_reflns_number_gt                3992
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+0.7241P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4915
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0639
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.48534(2) 0.30260(2) 0.22734(2) 0.03160(7) Uani 1 1 d . . . . .
O1 O 0.5226(2) 0.40604(16) 0.3408(2) 0.0468(7) Uani 1 1 d . . . . .
O2 O 0.5215(2) 0.41823(15) 0.1427(2) 0.0435(7) Uani 1 1 d . . . . .
O3 O 0.6583(3) 0.27791(19) 0.3764(2) 0.0569(9) Uani 1 1 d . . . . .
O4 O 0.6802(2) 0.31817(17) 0.2213(2) 0.0490(8) Uani 1 1 d . . . . .
O5 O 0.8129(3) 0.31953(19) 0.3437(3) 0.0604(9) Uani 1 1 d . . . . .
O6 O 0.3383(3) 0.33905(18) 0.0849(2) 0.0516(8) Uani 1 1 d . . . . .
O7 O 0.3114(3) 0.36508(18) 0.2440(3) 0.0577(9) Uani 1 1 d . . . . .
O8 O 0.1857(3) 0.3841(2) 0.1179(4) 0.0988(14) Uani 1 1 d . . . . .
N1 N 0.5344(3) 0.24630(18) 0.0576(2) 0.0352(8) Uani 1 1 d . . . . .
N2 N 0.5580(3) 0.15945(19) 0.2361(3) 0.0401(8) Uani 1 1 d . . . . .
N3 N 0.3359(3) 0.19881(17) 0.2029(2) 0.0350(8) Uani 1 1 d . . . . .
N4 N 0.4253(3) 0.24811(18) 0.3938(2) 0.0376(8) Uani 1 1 d . . . . .
N5 N 0.7194(3) 0.30505(19) 0.3153(3) 0.0408(8) Uani 1 1 d . . . . .
N6 N 0.2755(3) 0.3633(2) 0.1472(4) 0.0543(10) Uani 1 1 d . . . . .
C1 C 0.5600(3) 0.4684(2) 0.3079(3) 0.0374(10) Uani 1 1 d . . . . .
C2 C 0.5962(4) 0.5248(2) 0.3817(3) 0.0451(11) Uani 1 1 d . . . . .
H2 H 0.5857 0.5129 0.4504 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6449(4) 0.5955(3) 0.3697(4) 0.0519(12) Uani 1 1 d . . . . .
H3 H 0.6638 0.6221 0.4315 0.062 Uiso 1 1 calc R U . . .
C4 C 0.6693(4) 0.6316(3) 0.2798(4) 0.0552(13) Uani 1 1 d . . . . .
H4 H 0.7031 0.6788 0.2886 0.066 Uiso 1 1 calc R U . . .
C5 C 0.6490(4) 0.6055(2) 0.1782(4) 0.0517(12) Uani 1 1 d . . . . .
H5 H 0.6711 0.6377 0.1271 0.062 Uiso 1 1 calc R U . . .
C6 C 0.6005(4) 0.5381(2) 0.1411(4) 0.0449(11) Uani 1 1 d . . . . .
H6 H 0.5924 0.5334 0.0686 0.054 Uiso 1 1 calc R U . . .
C7 C 0.5609(3) 0.4749(2) 0.1953(3) 0.0388(10) Uani 1 1 d . . . . .
C8 C 0.5324(4) 0.2893(2) -0.0269(3) 0.0439(11) Uani 1 1 d . . . . .
H8 H 0.5121 0.3402 -0.0223 0.053 Uiso 1 1 calc R U . . .
C9 C 0.5592(4) 0.2622(3) -0.1236(3) 0.0513(12) Uani 1 1 d . . . . .
H9 H 0.5564 0.2945 -0.1814 0.062 Uiso 1 1 calc R U . . .
C10 C 0.5895(4) 0.1878(3) -0.1313(4) 0.0551(13) Uani 1 1 d . . . . .
H10 H 0.6080 0.1690 -0.1946 0.066 Uiso 1 1 calc R U . . .
C11 C 0.5927(4) 0.1399(3) -0.0445(3) 0.0484(11) Uani 1 1 d . . . . .
C12 C 0.5660(3) 0.1715(2) 0.0508(3) 0.0399(10) Uani 1 1 d . . . . .
C13 C 0.6223(4) 0.0602(3) -0.0481(4) 0.0661(15) Uani 1 1 d . . . . .
H13 H 0.6403 0.0393 -0.1104 0.079 Uiso 1 1 calc R U . . .
C14 C 0.6242(4) 0.0160(3) 0.0376(5) 0.0707(16) Uani 1 1 d . . . . .
H14 H 0.6410 -0.0356 0.0330 0.085 Uiso 1 1 calc R U . . .
C15 C 0.6008(4) 0.0467(2) 0.1360(4) 0.0529(12) Uani 1 1 d . . . . .
C16 C 0.5734(3) 0.1257(2) 0.1435(3) 0.0421(10) Uani 1 1 d . . . . .
C17 C 0.6076(4) 0.0034(3) 0.2285(5) 0.0683(15) Uani 1 1 d . . . . .
H17 H 0.6213 -0.0488 0.2266 0.082 Uiso 1 1 calc R U . . .
C18 C 0.5942(5) 0.0379(3) 0.3207(5) 0.0685(15) Uani 1 1 d . . . . .
H18 H 0.6002 0.0098 0.3826 0.082 Uiso 1 1 calc R U . . .
C19 C 0.5714(4) 0.1156(3) 0.3217(4) 0.0508(12) Uani 1 1 d . . . . .
H19 H 0.5651 0.1386 0.3861 0.061 Uiso 1 1 calc R U . . .
C20 C 0.2911(3) 0.1747(2) 0.1101(3) 0.0412(10) Uani 1 1 d . . . . .
H20 H 0.3092 0.1990 0.0501 0.049 Uiso 1 1 calc R U . . .
C21 C 0.2182(4) 0.1143(2) 0.0992(4) 0.0512(12) Uani 1 1 d . . . . .
H21 H 0.1870 0.1003 0.0331 0.061 Uiso 1 1 calc R U . . .
C22 C 0.1932(4) 0.0766(3) 0.1854(4) 0.0536(13) Uani 1 1 d . . . . .
H22 H 0.1476 0.0347 0.1785 0.064 Uiso 1 1 calc R U . . .
C23 C 0.2362(3) 0.1008(2) 0.2851(4) 0.0440(11) Uani 1 1 d . . . . .
C24 C 0.3075(3) 0.1627(2) 0.2906(3) 0.0330(9) Uani 1 1 d . . . . .
C25 C 0.2100(4) 0.0660(3) 0.3808(4) 0.0567(13) Uani 1 1 d . . . . .
H25 H 0.1631 0.0250 0.3776 0.068 Uiso 1 1 calc R U . . .
C26 C 0.2521(4) 0.0918(3) 0.4739(4) 0.0569(13) Uani 1 1 d . . . . .
H26 H 0.2324 0.0693 0.5345 0.068 Uiso 1 1 calc R U . . .
C27 C 0.3266(4) 0.1532(3) 0.4821(3) 0.0443(11) Uani 1 1 d . . . . .
C28 C 0.3545(3) 0.1896(2) 0.3906(3) 0.0350(9) Uani 1 1 d . . . . .
C29 C 0.3789(4) 0.1769(3) 0.5786(4) 0.0574(14) Uani 1 1 d . . . . .
H29 H 0.3637 0.1538 0.6404 0.069 Uiso 1 1 calc R U . . .
C30 C 0.4519(4) 0.2340(3) 0.5808(3) 0.0548(13) Uani 1 1 d . . . . .
H30 H 0.4885 0.2493 0.6440 0.066 Uiso 1 1 calc R U . . .
C31 C 0.4717(4) 0.2696(3) 0.4869(3) 0.0480(11) Uani 1 1 d . . . . .
H31 H 0.5194 0.3101 0.4900 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.339(3) . ?
Dy1 O2 2.363(3) . ?
Dy1 O7 2.490(3) . ?
Dy1 O4 2.493(3) . ?
Dy1 N1 2.529(3) . ?
Dy1 N4 2.530(3) . ?
Dy1 O6 2.550(3) . ?
Dy1 N3 2.617(3) . ?
Dy1 N2 2.664(4) . ?
Dy1 O3 2.787(4) . ?
Dy1 N6 2.946(5) . ?
O1 C1 1.277(5) . ?
O2 C7 1.272(5) . ?
O3 N5 1.254(4) . ?
O4 N5 1.276(4) . ?
O5 N5 1.228(5) . ?
O6 N6 1.261(5) . ?
O7 N6 1.278(5) . ?
O8 N6 1.215(5) . ?
N1 C8 1.319(5) . ?
N1 C12 1.373(5) . ?
N2 C19 1.337(5) . ?
N2 C16 1.360(5) . ?
N3 C20 1.332(5) . ?
N3 C24 1.372(5) . ?
N4 C31 1.329(5) . ?
N4 C28 1.358(5) . ?
C1 C2 1.410(6) . ?
C1 C7 1.453(6) . ?
C2 C3 1.397(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.424(5) . ?
C6 H6 0.9300 . ?
C8 C9 1.405(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.361(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.391(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.416(6) . ?
C11 C13 1.445(7) . ?
C12 C16 1.431(6) . ?
C13 C14 1.343(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.432(7) . ?
C14 H14 0.9300 . ?
C15 C17 1.404(7) . ?
C15 C16 1.429(6) . ?
C17 C18 1.356(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.400(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.356(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.403(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.408(6) . ?
C23 C25 1.440(6) . ?
C24 C28 1.436(6) . ?
C25 C26 1.334(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.425(6) . ?
C26 H26 0.9300 . ?
C27 C29 1.405(7) . ?
C27 C28 1.415(5) . ?
C29 C30 1.358(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.403(6) . ?
C30 H30 0.9300 . ?
C31 H31 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
O1 Dy1 O2 65.77(10) . . ?
O1 Dy1 O7 74.30(11) . . ?
O2 Dy1 O7 83.18(11) . . ?
O1 Dy1 O4 78.47(10) . . ?
O2 Dy1 O4 69.58(10) . . ?
O7 Dy1 O4 147.53(10) . . ?
O1 Dy1 N1 141.84(10) . . ?
O2 Dy1 N1 81.86(10) . . ?
O7 Dy1 N1 123.06(12) . . ?
O4 Dy1 N1 71.39(11) . . ?
O1 Dy1 N4 79.81(10) . . ?
O2 Dy1 N4 143.26(10) . . ?
O7 Dy1 N4 75.18(12) . . ?
O4 Dy1 N4 117.06(11) . . ?
N1 Dy1 N4 134.87(11) . . ?
O1 Dy1 O6 109.74(11) . . ?
O2 Dy1 O6 67.60(10) . . ?
O7 Dy1 O6 50.63(11) . . ?
O4 Dy1 O6 126.95(10) . . ?
N1 Dy1 O6 72.92(11) . . ?
N4 Dy1 O6 115.97(11) . . ?
O1 Dy1 N3 134.91(10) . . ?
O2 Dy1 N3 135.30(10) . . ?
O7 Dy1 N3 71.22(11) . . ?
O4 Dy1 N3 141.11(10) . . ?
N1 Dy1 N3 82.41(10) . . ?
N4 Dy1 N3 64.02(10) . . ?
O6 Dy1 N3 67.82(10) . . ?
O1 Dy1 N2 130.81(11) . . ?
O2 Dy1 N2 137.69(10) . . ?
O7 Dy1 N2 135.52(11) . . ?
O4 Dy1 N2 76.39(10) . . ?
N1 Dy1 N2 63.62(10) . . ?
N4 Dy1 N2 75.19(10) . . ?
O6 Dy1 N2 119.21(11) . . ?
N3 Dy1 N2 66.23(10) . . ?
O1 Dy1 O3 66.39(10) . . ?
O2 Dy1 O3 105.77(10) . . ?
O7 Dy1 O3 130.40(11) . . ?
O4 Dy1 O3 47.85(10) . . ?
N1 Dy1 O3 106.54(11) . . ?
N4 Dy1 O3 69.28(11) . . ?
O6 Dy1 O3 173.36(9) . . ?
N3 Dy1 O3 118.79(10) . . ?
N2 Dy1 O3 65.31(10) . . ?
O1 Dy1 N6 93.12(12) . . ?
O2 Dy1 N6 75.15(10) . . ?
O7 Dy1 N6 25.46(10) . . ?
O4 Dy1 N6 144.13(10) . . ?
N1 Dy1 N6 97.72(13) . . ?
N4 Dy1 N6 95.12(12) . . ?
O6 Dy1 N6 25.23(10) . . ?
N3 Dy1 N6 65.93(10) . . ?
N2 Dy1 N6 130.39(11) . . ?
O3 Dy1 N6 155.64(12) . . ?
C1 O1 Dy1 120.7(2) . . ?
C7 O2 Dy1 120.4(2) . . ?
N5 O3 Dy1 90.2(2) . . ?
N5 O4 Dy1 103.8(2) . . ?
N6 O6 Dy1 95.2(3) . . ?
N6 O7 Dy1 97.6(3) . . ?
C8 N1 C12 118.0(3) . . ?
C8 N1 Dy1 120.2(3) . . ?
C12 N1 Dy1 121.7(2) . . ?
C19 N2 C16 116.9(4) . . ?
C19 N2 Dy1 125.9(3) . . ?
C16 N2 Dy1 116.9(3) . . ?
C20 N3 C24 117.7(3) . . ?
C20 N3 Dy1 124.1(3) . . ?
C24 N3 Dy1 118.0(2) . . ?
C31 N4 C28 117.8(3) . . ?
C31 N4 Dy1 120.7(3) . . ?
C28 N4 Dy1 121.0(2) . . ?
O5 N5 O3 122.1(4) . . ?
O5 N5 O4 120.8(4) . . ?
O3 N5 O4 117.1(4) . . ?
O8 N6 O6 122.5(5) . . ?
O8 N6 O7 121.3(5) . . ?
O6 N6 O7 116.2(4) . . ?
O8 N6 Dy1 175.4(3) . . ?
O6 N6 Dy1 59.5(2) . . ?
O7 N6 Dy1 56.9(2) . . ?
O1 C1 C2 118.7(4) . . ?
O1 C1 C7 116.1(4) . . ?
C2 C1 C7 125.3(4) . . ?
C3 C2 C1 131.3(4) . . ?
C3 C2 H2 114.4 . . ?
C1 C2 H2 114.4 . . ?
C4 C3 C2 129.7(4) . . ?
C4 C3 H3 115.1 . . ?
C2 C3 H3 115.1 . . ?
C3 C4 C5 127.1(4) . . ?
C3 C4 H4 116.4 . . ?
C5 C4 H4 116.4 . . ?
C4 C5 C6 129.5(4) . . ?
C4 C5 H5 115.3 . . ?
C6 C5 H5 115.3 . . ?
C5 C6 C7 130.9(4) . . ?
C5 C6 H6 114.5 . . ?
C7 C6 H6 114.5 . . ?
O2 C7 C6 118.8(4) . . ?
O2 C7 C1 115.1(4) . . ?
C6 C7 C1 126.1(4) . . ?
N1 C8 C9 123.4(4) . . ?
N1 C8 H8 118.3 . . ?
C9 C8 H8 118.3 . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 118.0(4) . . ?
C10 C11 C13 122.6(4) . . ?
C12 C11 C13 119.4(4) . . ?
N1 C12 C11 121.7(4) . . ?
N1 C12 C16 118.3(3) . . ?
C11 C12 C16 120.1(4) . . ?
C14 C13 C11 120.7(5) . . ?
C14 C13 H13 119.7 . . ?
C11 C13 H13 119.7 . . ?
C13 C14 C15 121.4(5) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C17 C15 C16 117.1(4) . . ?
C17 C15 C14 123.1(5) . . ?
C16 C15 C14 119.7(5) . . ?
N2 C16 C15 122.5(4) . . ?
N2 C16 C12 118.8(4) . . ?
C15 C16 C12 118.6(4) . . ?
C18 C17 C15 119.9(5) . . ?
C18 C17 H17 120.0 . . ?
C15 C17 H17 120.0 . . ?
C17 C18 C19 119.2(5) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
N2 C19 C18 124.2(5) . . ?
N2 C19 H19 117.9 . . ?
C18 C19 H19 117.9 . . ?
N3 C20 C21 122.8(4) . . ?
N3 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 119.8(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 117.6(4) . . ?
C22 C23 C25 123.3(4) . . ?
C24 C23 C25 119.1(4) . . ?
N3 C24 C23 122.3(4) . . ?
N3 C24 C28 117.7(3) . . ?
C23 C24 C28 120.0(4) . . ?
C26 C25 C23 121.1(4) . . ?
C26 C25 H25 119.5 . . ?
C23 C25 H25 119.5 . . ?
C25 C26 C27 121.2(4) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C29 C27 C28 117.6(4) . . ?
C29 C27 C26 122.4(4) . . ?
C28 C27 C26 120.0(4) . . ?
N4 C28 C27 122.5(4) . . ?
N4 C28 C24 118.9(3) . . ?
C27 C28 C24 118.6(4) . . ?
C30 C29 C27 119.5(4) . . ?
C30 C29 H29 120.2 . . ?
C27 C29 H29 120.2 . . ?
C29 C30 C31 119.4(4) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
N4 C31 C30 123.1(4) . . ?
N4 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?

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
Dy1 O3 N5 O5 169.9(3) . . . . ?
Dy1 O3 N5 O4 -9.2(3) . . . . ?
Dy1 O4 N5 O5 -168.5(3) . . . . ?
Dy1 O4 N5 O3 10.6(4) . . . . ?
Dy1 O6 N6 O8 -175.1(4) . . . . ?
Dy1 O6 N6 O7 5.1(4) . . . . ?
Dy1 O7 N6 O8 174.9(4) . . . . ?
Dy1 O7 N6 O6 -5.3(4) . . . . ?
Dy1 O1 C1 C2 -170.6(3) . . . . ?
Dy1 O1 C1 C7 9.8(5) . . . . ?
O1 C1 C2 C3 176.4(5) . . . . ?
C7 C1 C2 C3 -4.0(8) . . . . ?
C1 C2 C3 C4 2.0(9) . . . . ?
C2 C3 C4 C5 0.9(9) . . . . ?
C3 C4 C5 C6 -0.1(9) . . . . ?
C4 C5 C6 C7 -2.6(9) . . . . ?
Dy1 O2 C7 C6 168.1(3) . . . . ?
Dy1 O2 C7 C1 -12.3(5) . . . . ?
C5 C6 C7 O2 -178.3(4) . . . . ?
C5 C6 C7 C1 2.2(8) . . . . ?
O1 C1 C7 O2 1.7(5) . . . . ?
C2 C1 C7 O2 -177.9(4) . . . . ?
O1 C1 C7 C6 -178.7(4) . . . . ?
C2 C1 C7 C6 1.6(7) . . . . ?
C12 N1 C8 C9 1.1(6) . . . . ?
Dy1 N1 C8 C9 179.5(3) . . . . ?
N1 C8 C9 C10 -0.3(7) . . . . ?
C8 C9 C10 C11 0.4(7) . . . . ?
C9 C10 C11 C12 -1.3(7) . . . . ?
C9 C10 C11 C13 178.9(5) . . . . ?
C8 N1 C12 C11 -2.0(6) . . . . ?
Dy1 N1 C12 C11 179.5(3) . . . . ?
C8 N1 C12 C16 177.0(4) . . . . ?
Dy1 N1 C12 C16 -1.5(5) . . . . ?
C10 C11 C12 N1 2.2(7) . . . . ?
C13 C11 C12 N1 -178.1(4) . . . . ?
C10 C11 C12 C16 -176.8(4) . . . . ?
C13 C11 C12 C16 2.9(7) . . . . ?
C10 C11 C13 C14 -179.9(5) . . . . ?
C12 C11 C13 C14 0.4(8) . . . . ?
C11 C13 C14 C15 -2.3(9) . . . . ?
C13 C14 C15 C17 -176.4(5) . . . . ?
C13 C14 C15 C16 0.9(8) . . . . ?
C19 N2 C16 C15 1.1(6) . . . . ?
Dy1 N2 C16 C15 -173.0(3) . . . . ?
C19 N2 C16 C12 -176.3(4) . . . . ?
Dy1 N2 C16 C12 9.6(5) . . . . ?
C17 C15 C16 N2 2.4(7) . . . . ?
C14 C15 C16 N2 -175.0(4) . . . . ?
C17 C15 C16 C12 179.8(4) . . . . ?
C14 C15 C16 C12 2.4(7) . . . . ?
N1 C12 C16 N2 -5.8(6) . . . . ?
C11 C12 C16 N2 173.2(4) . . . . ?
N1 C12 C16 C15 176.7(4) . . . . ?
C11 C12 C16 C15 -4.2(6) . . . . ?
C16 C15 C17 C18 -3.6(8) . . . . ?
C14 C15 C17 C18 173.7(5) . . . . ?
C15 C17 C18 C19 1.4(9) . . . . ?
C16 N2 C19 C18 -3.5(7) . . . . ?
Dy1 N2 C19 C18 169.9(4) . . . . ?
C17 C18 C19 N2 2.4(8) . . . . ?
C24 N3 C20 C21 -0.6(6) . . . . ?
Dy1 N3 C20 C21 174.2(3) . . . . ?
N3 C20 C21 C22 -2.0(7) . . . . ?
C20 C21 C22 C23 3.4(7) . . . . ?
C21 C22 C23 C24 -2.2(6) . . . . ?
C21 C22 C23 C25 177.1(4) . . . . ?
C20 N3 C24 C23 1.8(6) . . . . ?
Dy1 N3 C24 C23 -173.3(3) . . . . ?
C20 N3 C24 C28 -179.0(4) . . . . ?
Dy1 N3 C24 C28 5.9(4) . . . . ?
C22 C23 C24 N3 -0.4(6) . . . . ?
C25 C23 C24 N3 -179.7(4) . . . . ?
C22 C23 C24 C28 -179.6(4) . . . . ?
C25 C23 C24 C28 1.1(6) . . . . ?
C22 C23 C25 C26 -179.1(5) . . . . ?
C24 C23 C25 C26 0.1(7) . . . . ?
C23 C25 C26 C27 -1.7(7) . . . . ?
C25 C26 C27 C29 -174.3(5) . . . . ?
C25 C26 C27 C28 2.1(7) . . . . ?
C31 N4 C28 C27 2.0(6) . . . . ?
Dy1 N4 C28 C27 174.1(3) . . . . ?
C31 N4 C28 C24 -176.8(4) . . . . ?
Dy1 N4 C28 C24 -4.7(5) . . . . ?
C29 C27 C28 N4 -3.1(6) . . . . ?
C26 C27 C28 N4 -179.7(4) . . . . ?
C29 C27 C28 C24 175.7(4) . . . . ?
C26 C27 C28 C24 -0.9(6) . . . . ?
N3 C24 C28 N4 -1.0(5) . . . . ?
C23 C24 C28 N4 178.2(4) . . . . ?
N3 C24 C28 C27 -179.9(3) . . . . ?
C23 C24 C28 C27 -0.7(6) . . . . ?
C28 C27 C29 C30 1.1(7) . . . . ?
C26 C27 C29 C30 177.6(5) . . . . ?
C27 C29 C30 C31 1.8(7) . . . . ?
C28 N4 C31 C30 1.0(6) . . . . ?
Dy1 N4 C31 C30 -171.0(3) . . . . ?
C29 C30 C31 N4 -3.0(7) . . . . ?

_refine_diff_density_max         0.970
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_A_b
_database_code_depnum_ccdc_archive 'CCDC 1891170'
loop_
_audit_author_name
_audit_author_address
'Zilu Chen'
;Guangxi Normal University
China
;
_audit_update_record             
;
2019-03-02 deposited with the CCDC.	2019-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H23 Dy N2 O6, H2 O'
_chemical_formula_sum            'C33 H25 Dy N2 O7'
_chemical_formula_weight         724.05

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.044(4)
_cell_length_b                   23.437(10)
_cell_length_c                   11.989(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.405(5)
_cell_angle_gamma                90
_cell_volume                     2733(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5753
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      24.96

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_F_000             1436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    2.789
_shelx_estimated_absorpt_T_min   0.509
_shelx_estimated_absorpt_T_max   0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_T_max  0.557
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16606
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.738
_diffrn_reflns_theta_max         25.182
_diffrn_reflns_theta_full        25.182
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             4836
_reflns_number_gt                3828
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4836
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.05995(2) 0.37164(2) 0.35886(2) 0.02442(10) Uani 1 1 d . . . . .
N1 N -0.0863(4) 0.36971(16) 0.1513(4) 0.0293(10) Uani 1 1 d . . . . .
N2 N -0.0035(4) 0.46926(17) 0.2607(4) 0.0281(10) Uani 1 1 d . . . . .
C1 C -0.1285(6) 0.3205(2) 0.0981(5) 0.0351(13) Uani 1 1 d . . . . .
H1 H -0.1022 0.2866 0.1379 0.042 Uiso 1 1 calc R U . . .
C2 C -0.2106(6) 0.3174(3) -0.0151(5) 0.0397(14) Uani 1 1 d . . . . .
H2 H -0.2394 0.2824 -0.0489 0.048 Uiso 1 1 calc R U . . .
C3 C -0.2472(6) 0.3671(3) -0.0746(5) 0.0396(15) Uani 1 1 d . . . . .
H3 H -0.3020 0.3660 -0.1495 0.047 Uiso 1 1 calc R U . . .
C4 C -0.2026(5) 0.4194(2) -0.0233(5) 0.0329(13) Uani 1 1 d . . . . .
C5 C -0.2360(6) 0.4721(3) -0.0818(5) 0.0425(15) Uani 1 1 d . . . . .
H5 H -0.2887 0.4725 -0.1575 0.051 Uiso 1 1 calc R U . . .
C6 C -0.1917(6) 0.5214(3) -0.0284(5) 0.0452(16) Uani 1 1 d . . . . .
H6 H -0.2136 0.5554 -0.0686 0.054 Uiso 1 1 calc R U . . .
C7 C -0.1119(5) 0.5234(2) 0.0884(5) 0.0323(13) Uani 1 1 d . . . . .
C8 C -0.0658(6) 0.5737(2) 0.1496(5) 0.0406(15) Uani 1 1 d . . . . .
H8 H -0.0858 0.6089 0.1134 0.049 Uiso 1 1 calc R U . . .
C9 C 0.0064(6) 0.5714(2) 0.2591(5) 0.0406(15) Uani 1 1 d . . . . .
H9 H 0.0376 0.6048 0.2992 0.049 Uiso 1 1 calc R U . . .
C10 C 0.0343(6) 0.5186(2) 0.3125(5) 0.0333(13) Uani 1 1 d . . . . .
H10 H 0.0827 0.5180 0.3894 0.040 Uiso 1 1 calc R U . . .
C11 C -0.0776(5) 0.4717(2) 0.1494(4) 0.0270(12) Uani 1 1 d . . . . .
C12 C -0.1232(5) 0.4187(2) 0.0909(5) 0.0270(12) Uani 1 1 d . . . . .
O1 O -0.1053(4) 0.30165(14) 0.3617(3) 0.0320(9) Uani 1 1 d . . . . .
O2 O -0.1195(4) 0.40334(14) 0.4326(3) 0.0395(10) Uani 1 1 d . . . . .
C13 C -0.2082(5) 0.3118(2) 0.4045(4) 0.0274(12) Uani 1 1 d . . . . .
C14 C -0.2153(5) 0.3701(2) 0.4467(4) 0.0267(11) Uani 1 1 d . . . . .
C15 C -0.3139(6) 0.3914(2) 0.5014(5) 0.0362(13) Uani 1 1 d . . . . .
H15 H -0.3018 0.4295 0.5231 0.043 Uiso 1 1 calc R U . . .
C16 C -0.4246(6) 0.3657(2) 0.5284(5) 0.0395(14) Uani 1 1 d . . . . .
H16 H -0.4732 0.3886 0.5679 0.047 Uiso 1 1 calc R U . . .
C17 C -0.4744(6) 0.3110(2) 0.5055(5) 0.0399(14) Uani 1 1 d . . . . .
H17 H -0.5536 0.3019 0.5286 0.048 Uiso 1 1 calc R U . . .
C18 C -0.4184(6) 0.2682(2) 0.4516(5) 0.0378(14) Uani 1 1 d . . . . .
H18 H -0.4657 0.2338 0.4429 0.045 Uiso 1 1 calc R U . . .
C19 C -0.3028(5) 0.2691(2) 0.4089(4) 0.0314(13) Uani 1 1 d . . . . .
H19 H -0.2849 0.2346 0.3769 0.038 Uiso 1 1 calc R U . . .
O3 O 0.1787(4) 0.33064(14) 0.5337(3) 0.0341(9) Uani 1 1 d . . . . .
O4 O 0.1772(4) 0.43729(14) 0.4943(3) 0.0346(9) Uani 1 1 d . . . . .
C20 C 0.2445(5) 0.3614(2) 0.6182(5) 0.0275(12) Uani 1 1 d . . . . .
C21 C 0.2417(5) 0.4230(2) 0.5953(4) 0.0279(12) Uani 1 1 d . . . . .
C22 C 0.2997(6) 0.4657(2) 0.6739(5) 0.0352(13) Uani 1 1 d . . . . .
H22 H 0.2849 0.5027 0.6454 0.042 Uiso 1 1 calc R U . . .
C23 C 0.3754(6) 0.4619(3) 0.7867(5) 0.0447(15) Uani 1 1 d . . . . .
H23 H 0.4037 0.4967 0.8221 0.054 Uiso 1 1 calc R U . . .
C24 C 0.4158(6) 0.4139(3) 0.8556(5) 0.0451(16) Uani 1 1 d . . . . .
H24 H 0.4656 0.4205 0.9310 0.054 Uiso 1 1 calc R U . . .
C25 C 0.3897(6) 0.3576(3) 0.8236(5) 0.0438(15) Uani 1 1 d . . . . .
H25 H 0.4284 0.3307 0.8793 0.053 Uiso 1 1 calc R U . . .
C26 C 0.3135(6) 0.3354(2) 0.7196(5) 0.0362(13) Uani 1 1 d . . . . .
H26 H 0.3080 0.2958 0.7180 0.043 Uiso 1 1 calc R U . . .
O5 O 0.2469(4) 0.39397(15) 0.2825(3) 0.0345(9) Uani 1 1 d . . . . .
O6 O 0.1564(4) 0.29271(14) 0.2877(3) 0.0314(8) Uani 1 1 d . . . . .
C27 C 0.3129(5) 0.3559(2) 0.2426(4) 0.0263(12) Uani 1 1 d . . . . .
C28 C 0.2605(5) 0.2973(2) 0.2455(4) 0.0269(12) Uani 1 1 d . . . . .
C29 C 0.3175(6) 0.2487(2) 0.2071(4) 0.0324(13) Uani 1 1 d . . . . .
H29 H 0.2739 0.2147 0.2163 0.039 Uiso 1 1 calc R U . . .
C30 C 0.4269(6) 0.2428(2) 0.1581(5) 0.0385(15) Uani 1 1 d . . . . .
H30 H 0.4442 0.2054 0.1398 0.046 Uiso 1 1 calc R U . . .
C31 C 0.5155(6) 0.2824(3) 0.1314(5) 0.0406(15) Uani 1 1 d . . . . .
H31 H 0.5823 0.2690 0.0964 0.049 Uiso 1 1 calc R U . . .
C32 C 0.5139(6) 0.3399(3) 0.1518(5) 0.0402(15) Uani 1 1 d . . . . .
H32 H 0.5815 0.3609 0.1294 0.048 Uiso 1 1 calc R U . . .
C33 C 0.4270(6) 0.3712(2) 0.2004(5) 0.0365(13) Uani 1 1 d . . . . .
H33 H 0.4475 0.4099 0.2067 0.044 Uiso 1 1 calc R U . . .
O7 O 0.4025(5) 0.4935(2) 0.3810(5) 0.0868(18) Uani 1 1 d . . . . .
H71 H 0.3614 0.4623 0.3602 0.130 Uiso 1 1 d R U . . .
H72 H 0.4818 0.4832 0.4095 0.130 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.318(4) . ?
Dy1 O4 2.333(3) . ?
Dy1 O1 2.340(3) . ?
Dy1 O5 2.343(4) . ?
Dy1 O3 2.344(4) . ?
Dy1 O6 2.345(3) . ?
Dy1 N1 2.556(4) . ?
Dy1 N2 2.579(4) . ?
N1 C1 1.335(7) . ?
N1 C12 1.360(6) . ?
N2 C10 1.324(7) . ?
N2 C11 1.357(6) . ?
C1 C2 1.404(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.367(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(8) . ?
C3 H3 0.9300 . ?
C4 C12 1.403(7) . ?
C4 C5 1.418(8) . ?
C5 C6 1.341(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.430(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.405(8) . ?
C7 C11 1.414(7) . ?
C8 C9 1.334(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.389(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.443(7) . ?
O1 C13 1.286(6) . ?
O2 C14 1.282(6) . ?
C13 C19 1.390(7) . ?
C13 C14 1.464(7) . ?
C14 C15 1.408(8) . ?
C15 C16 1.372(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
O3 C20 1.284(6) . ?
O4 C21 1.268(6) . ?
C20 C26 1.381(7) . ?
C20 C21 1.468(7) . ?
C21 C22 1.398(7) . ?
C22 C23 1.379(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.396(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.391(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
O5 C27 1.275(6) . ?
O6 C28 1.275(6) . ?
C27 C33 1.409(8) . ?
C27 C28 1.474(7) . ?
C28 C29 1.403(7) . ?
C29 C30 1.376(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.378(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.370(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.376(8) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
O7 H71 0.8466 . ?
O7 H72 0.8212 . ?

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
O2 Dy1 O4 80.15(13) . . ?
O2 Dy1 O1 66.27(12) . . ?
O4 Dy1 O1 133.59(13) . . ?
O2 Dy1 O5 148.40(12) . . ?
O4 Dy1 O5 79.03(13) . . ?
O1 Dy1 O5 143.36(12) . . ?
O2 Dy1 O3 93.52(14) . . ?
O4 Dy1 O3 65.88(12) . . ?
O1 Dy1 O3 84.53(13) . . ?
O5 Dy1 O3 99.31(13) . . ?
O2 Dy1 O6 145.30(12) . . ?
O4 Dy1 O6 126.23(13) . . ?
O1 Dy1 O6 79.10(13) . . ?
O5 Dy1 O6 65.83(12) . . ?
O3 Dy1 O6 80.65(13) . . ?
O2 Dy1 N1 93.66(14) . . ?
O4 Dy1 N1 139.28(12) . . ?
O1 Dy1 N1 76.34(13) . . ?
O5 Dy1 N1 86.91(14) . . ?
O3 Dy1 N1 154.76(12) . . ?
O6 Dy1 N1 79.71(13) . . ?
O2 Dy1 N2 76.26(13) . . ?
O4 Dy1 N2 75.94(12) . . ?
O1 Dy1 N2 122.21(13) . . ?
O5 Dy1 N2 75.79(13) . . ?
O3 Dy1 N2 141.68(13) . . ?
O6 Dy1 N2 127.68(13) . . ?
N1 Dy1 N2 63.55(12) . . ?
C1 N1 C12 117.6(5) . . ?
C1 N1 Dy1 121.2(3) . . ?
C12 N1 Dy1 121.2(3) . . ?
C10 N2 C11 116.6(4) . . ?
C10 N2 Dy1 123.5(3) . . ?
C11 N2 Dy1 119.9(3) . . ?
N1 C1 C2 123.1(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.5(5) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C12 117.5(5) . . ?
C3 C4 C5 122.5(5) . . ?
C12 C4 C5 120.0(5) . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 122.3(5) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C8 C7 C11 116.3(5) . . ?
C8 C7 C6 124.8(5) . . ?
C11 C7 C6 118.9(5) . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.2(5) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 124.1(5) . . ?
N2 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
N2 C11 C7 123.2(5) . . ?
N2 C11 C12 118.2(4) . . ?
C7 C11 C12 118.6(5) . . ?
N1 C12 C4 122.9(5) . . ?
N1 C12 C11 117.1(4) . . ?
C4 C12 C11 119.9(5) . . ?
C13 O1 Dy1 121.3(3) . . ?
C14 O2 Dy1 122.4(3) . . ?
O1 C13 C19 120.4(5) . . ?
O1 C13 C14 115.0(4) . . ?
C19 C13 C14 124.5(5) . . ?
O2 C14 C15 118.9(5) . . ?
O2 C14 C13 114.8(5) . . ?
C15 C14 C13 126.3(5) . . ?
C16 C15 C14 131.2(5) . . ?
C16 C15 H15 114.4 . . ?
C14 C15 H15 114.4 . . ?
C15 C16 C17 129.6(6) . . ?
C15 C16 H16 115.2 . . ?
C17 C16 H16 115.2 . . ?
C16 C17 C18 126.6(6) . . ?
C16 C17 H17 116.7 . . ?
C18 C17 H17 116.7 . . ?
C19 C18 C17 129.7(5) . . ?
C19 C18 H18 115.2 . . ?
C17 C18 H18 115.2 . . ?
C18 C19 C13 132.1(5) . . ?
C18 C19 H19 114.0 . . ?
C13 C19 H19 114.0 . . ?
C20 O3 Dy1 121.6(3) . . ?
C21 O4 Dy1 122.7(3) . . ?
O3 C20 C26 119.6(5) . . ?
O3 C20 C21 114.9(4) . . ?
C26 C20 C21 125.5(5) . . ?
O4 C21 C22 118.8(5) . . ?
O4 C21 C20 114.9(4) . . ?
C22 C21 C20 126.3(5) . . ?
C23 C22 C21 130.6(5) . . ?
C23 C22 H22 114.7 . . ?
C21 C22 H22 114.7 . . ?
C22 C23 C24 129.8(6) . . ?
C22 C23 H23 115.1 . . ?
C24 C23 H23 115.1 . . ?
C25 C24 C23 126.7(6) . . ?
C25 C24 H24 116.6 . . ?
C23 C24 H24 116.6 . . ?
C24 C25 C26 129.1(5) . . ?
C24 C25 H25 115.5 . . ?
C26 C25 H25 115.5 . . ?
C20 C26 C25 131.8(5) . . ?
C20 C26 H26 114.1 . . ?
C25 C26 H26 114.1 . . ?
C27 O5 Dy1 122.2(3) . . ?
C28 O6 Dy1 122.1(3) . . ?
O5 C27 C33 120.1(5) . . ?
O5 C27 C28 114.9(5) . . ?
C33 C27 C28 125.0(5) . . ?
O6 C28 C29 120.3(5) . . ?
O6 C28 C27 114.9(5) . . ?
C29 C28 C27 124.8(5) . . ?
C30 C29 C28 131.1(5) . . ?
C30 C29 H29 114.5 . . ?
C28 C29 H29 114.5 . . ?
C29 C30 C31 131.4(5) . . ?
C29 C30 H30 114.3 . . ?
C31 C30 H30 114.3 . . ?
C32 C31 C30 125.7(6) . . ?
C32 C31 H31 117.1 . . ?
C30 C31 H31 117.1 . . ?
C31 C32 C33 129.6(6) . . ?
C31 C32 H32 115.2 . . ?
C33 C32 H32 115.2 . . ?
C32 C33 C27 132.4(5) . . ?
C32 C33 H33 113.8 . . ?
C27 C33 H33 113.8 . . ?
H71 O7 H72 102.6 . . ?

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
C12 N1 C1 C2 -1.4(8) . . . . ?
Dy1 N1 C1 C2 179.0(4) . . . . ?
N1 C1 C2 C3 1.2(9) . . . . ?
C1 C2 C3 C4 0.4(9) . . . . ?
C2 C3 C4 C12 -1.7(8) . . . . ?
C2 C3 C4 C5 179.0(6) . . . . ?
C3 C4 C5 C6 179.4(6) . . . . ?
C12 C4 C5 C6 0.0(9) . . . . ?
C4 C5 C6 C7 -0.9(9) . . . . ?
C5 C6 C7 C8 -178.3(6) . . . . ?
C5 C6 C7 C11 0.5(9) . . . . ?
C11 C7 C8 C9 0.1(8) . . . . ?
C6 C7 C8 C9 178.9(6) . . . . ?
C7 C8 C9 C10 -0.6(9) . . . . ?
C11 N2 C10 C9 -2.0(8) . . . . ?
Dy1 N2 C10 C9 176.9(4) . . . . ?
C8 C9 C10 N2 1.7(9) . . . . ?
C10 N2 C11 C7 1.4(7) . . . . ?
Dy1 N2 C11 C7 -177.5(4) . . . . ?
C10 N2 C11 C12 -178.7(5) . . . . ?
Dy1 N2 C11 C12 2.4(6) . . . . ?
C8 C7 C11 N2 -0.5(8) . . . . ?
C6 C7 C11 N2 -179.4(5) . . . . ?
C8 C7 C11 C12 179.6(5) . . . . ?
C6 C7 C11 C12 0.7(7) . . . . ?
C1 N1 C12 C4 0.0(8) . . . . ?
Dy1 N1 C12 C4 179.6(4) . . . . ?
C1 N1 C12 C11 179.8(5) . . . . ?
Dy1 N1 C12 C11 -0.7(6) . . . . ?
C3 C4 C12 N1 1.5(8) . . . . ?
C5 C4 C12 N1 -179.2(5) . . . . ?
C3 C4 C12 C11 -178.2(5) . . . . ?
C5 C4 C12 C11 1.1(8) . . . . ?
N2 C11 C12 N1 -1.1(7) . . . . ?
C7 C11 C12 N1 178.8(5) . . . . ?
N2 C11 C12 C4 178.6(5) . . . . ?
C7 C11 C12 C4 -1.5(7) . . . . ?
Dy1 O1 C13 C19 -177.9(3) . . . . ?
Dy1 O1 C13 C14 2.0(6) . . . . ?
Dy1 O2 C14 C15 174.4(4) . . . . ?
Dy1 O2 C14 C13 -4.4(6) . . . . ?
O1 C13 C14 O2 1.5(6) . . . . ?
C19 C13 C14 O2 -178.7(5) . . . . ?
O1 C13 C14 C15 -177.2(5) . . . . ?
C19 C13 C14 C15 2.7(8) . . . . ?
O2 C14 C15 C16 -179.2(6) . . . . ?
C13 C14 C15 C16 -0.6(10) . . . . ?
C14 C15 C16 C17 -2.5(11) . . . . ?
C15 C16 C17 C18 2.3(11) . . . . ?
C16 C17 C18 C19 0.2(10) . . . . ?
C17 C18 C19 C13 -0.8(10) . . . . ?
O1 C13 C19 C18 178.4(5) . . . . ?
C14 C13 C19 C18 -1.4(9) . . . . ?
Dy1 O3 C20 C26 -179.8(4) . . . . ?
Dy1 O3 C20 C21 -1.5(6) . . . . ?
Dy1 O4 C21 C22 -174.9(4) . . . . ?
Dy1 O4 C21 C20 3.7(6) . . . . ?
O3 C20 C21 O4 -1.4(7) . . . . ?
C26 C20 C21 O4 176.8(5) . . . . ?
O3 C20 C21 C22 177.0(5) . . . . ?
C26 C20 C21 C22 -4.8(9) . . . . ?
O4 C21 C22 C23 -179.1(6) . . . . ?
C20 C21 C22 C23 2.5(10) . . . . ?
C21 C22 C23 C24 -0.2(12) . . . . ?
C22 C23 C24 C25 1.3(12) . . . . ?
C23 C24 C25 C26 -3.2(12) . . . . ?
O3 C20 C26 C25 -178.8(6) . . . . ?
C21 C20 C26 C25 3.0(10) . . . . ?
C24 C25 C26 C20 1.4(12) . . . . ?
Dy1 O5 C27 C33 -178.3(4) . . . . ?
Dy1 O5 C27 C28 1.5(6) . . . . ?
Dy1 O6 C28 C29 178.1(3) . . . . ?
Dy1 O6 C28 C27 -1.3(5) . . . . ?
O5 C27 C28 O6 -0.1(6) . . . . ?
C33 C27 C28 O6 179.7(5) . . . . ?
O5 C27 C28 C29 -179.5(5) . . . . ?
C33 C27 C28 C29 0.3(8) . . . . ?
O6 C28 C29 C30 179.2(5) . . . . ?
C27 C28 C29 C30 -1.4(9) . . . . ?
C28 C29 C30 C31 0.2(10) . . . . ?
C29 C30 C31 C32 1.4(10) . . . . ?
C30 C31 C32 C33 -0.8(10) . . . . ?
C31 C32 C33 C27 -1.2(11) . . . . ?
O5 C27 C33 C32 -178.7(6) . . . . ?
C28 C27 C33 C32 1.5(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O6 0.93 2.65 3.531(7) 158.9 4_565
C10 H10 O4 0.93 2.34 2.982(6) 126.1 .
C15 H15 O7 0.93 2.49 3.267(7) 141.9 3_566
O7 H71 O5 0.85 2.05 2.892(6) 169.8 .
O7 H72 O7 0.82 2.55 3.048(11) 120.2 3_666

_refine_diff_density_max         1.317
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.225

####################################################################### 
# 
# 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_855
_database_code_depnum_ccdc_archive 'CCDC 1891171'
loop_
_audit_author_name
_audit_author_address
'Zilu Chen'
;Guangxi Normal University
China
;
_audit_update_record             
;
2019-01-16 deposited with the CCDC.	2019-04-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_ALET_3_B            
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min).         26 Note 
RESPONSE: Theta(min) = 3.33 deg. The theta value of the missing reflections 
are less than 3.33 deg and therefore reflections were excluded.                                           
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C30 H23 Dy O13), 3(H2 O)'
_chemical_formula_sum            'C60 H52 Dy2 O29'
_chemical_formula_weight         1562.01

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3574(2)
_cell_length_b                   15.1347(3)
_cell_length_c                   16.6249(3)
_cell_angle_alpha                115.844(2)
_cell_angle_beta                 101.132(2)
_cell_angle_gamma                99.474(2)
_cell_volume                     3060.83(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    24839
_cell_measurement_theta_min      3.6320
_cell_measurement_theta_max      28.0560

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    2.513
_shelx_estimated_absorpt_T_min   0.519
_shelx_estimated_absorpt_T_max   0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56098
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.330
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10760
_reflns_number_gt                9200
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+5.2390P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10760
_refine_ls_number_parameters     820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.50368(2) 0.69200(2) 0.15708(2) 0.04659(8) Uani 1 1 d . . . . .
O1 O 0.5608(4) 0.6797(3) 0.2917(3) 0.0761(13) Uani 1 1 d . . . . .
O2 O 0.5324(3) 0.8434(2) 0.3021(2) 0.0588(10) Uani 1 1 d . . . . .
C1 C 0.5848(4) 0.7524(4) 0.3741(3) 0.0503(12) Uani 1 1 d . . . . .
C2 C 0.5699(4) 0.8487(4) 0.3819(3) 0.0451(11) Uani 1 1 d . . . . .
C3 C 0.5910(5) 0.9395(4) 0.4640(4) 0.0621(15) Uani 1 1 d . . . . .
H3 H 0.5780 0.9935 0.4555 0.074 Uiso 1 1 calc R U . . .
C4 C 0.6283(5) 0.9641(5) 0.5571(4) 0.0754(18) Uani 1 1 d . . . . .
H4 H 0.6356 1.0313 0.6009 0.090 Uiso 1 1 calc R U . . .
C5 C 0.6558(5) 0.9036(5) 0.5934(4) 0.0768(18) Uani 1 1 d . . . . .
H5 H 0.6785 0.9341 0.6583 0.092 Uiso 1 1 calc R U . . .
C6 C 0.6535(5) 0.8025(5) 0.5442(4) 0.0674(16) Uani 1 1 d . . . . .
H6 H 0.6766 0.7743 0.5811 0.081 Uiso 1 1 calc R U . . .
C7 C 0.6230(4) 0.7374(4) 0.4506(4) 0.0568(13) Uani 1 1 d . . . . .
H7 H 0.6281 0.6716 0.4340 0.068 Uiso 1 1 calc R U . . .
O3 O 0.6525(3) 0.7848(2) 0.1653(3) 0.0629(10) Uani 1 1 d . . . . .
O4 O 0.6162(3) 0.5955(2) 0.1206(2) 0.0546(9) Uani 1 1 d . . . . .
C8 C 0.7224(4) 0.7452(4) 0.1452(4) 0.0565(13) Uani 1 1 d . . . . .
C9 C 0.7024(4) 0.6364(4) 0.1221(3) 0.0530(13) Uani 1 1 d . . . . .
C10 C 0.7698(5) 0.5782(5) 0.1037(4) 0.0666(15) Uani 1 1 d . . . . .
H10 H 0.7465 0.5116 0.0927 0.080 Uiso 1 1 calc R U . . .
C11 C 0.8642(5) 0.6029(6) 0.0991(5) 0.090(2) Uani 1 1 d . . . . .
H11 H 0.8949 0.5508 0.0871 0.107 Uiso 1 1 calc R U . . .
C12 C 0.9219(5) 0.6931(7) 0.1095(6) 0.097(2) Uani 1 1 d . . . . .
H12 H 0.9847 0.6936 0.1025 0.117 Uiso 1 1 calc R U . . .
C13 C 0.8939(5) 0.7821(6) 0.1294(5) 0.087(2) Uani 1 1 d . . . . .
H13 H 0.9406 0.8347 0.1322 0.105 Uiso 1 1 calc R U . . .
C14 C 0.8095(5) 0.8049(5) 0.1454(4) 0.0741(17) Uani 1 1 d . . . . .
H14 H 0.8087 0.8711 0.1587 0.089 Uiso 1 1 calc R U . . .
O5 O 0.4172(3) 0.5297(3) 0.1228(3) 0.0638(10) Uani 1 1 d . . . . .
O6 O 0.3352(3) 0.6732(3) 0.1556(3) 0.0574(9) Uani 1 1 d . . . . .
C15 C 0.3299(4) 0.5078(4) 0.1266(4) 0.0553(13) Uani 1 1 d . . . . .
C16 C 0.2804(4) 0.5890(4) 0.1444(4) 0.0570(13) Uani 1 1 d . . . . .
C17 C 0.1855(5) 0.5828(6) 0.1514(5) 0.0801(18) Uani 1 1 d . . . . .
H17 H 0.1656 0.6412 0.1611 0.096 Uiso 1 1 calc R U . . .
C18 C 0.1149(6) 0.5050(8) 0.1464(6) 0.107(3) Uani 1 1 d . . . . .
H18 H 0.0558 0.5196 0.1542 0.129 Uiso 1 1 calc R U . . .
C19 C 0.1190(7) 0.4107(9) 0.1319(7) 0.120(3) Uani 1 1 d . . . . .
H19 H 0.0633 0.3692 0.1317 0.144 Uiso 1 1 calc R U . . .
C20 C 0.1970(7) 0.3693(6) 0.1174(6) 0.106(3) Uani 1 1 d . . . . .
H20 H 0.1859 0.3027 0.1077 0.127 Uiso 1 1 calc R U . . .
C21 C 0.2884(5) 0.4109(5) 0.1149(5) 0.0790(19) Uani 1 1 d . . . . .
H21 H 0.3292 0.3678 0.1037 0.095 Uiso 1 1 calc R U . . .
O7 O 0.4584(3) 0.8205(2) 0.1210(2) 0.0553(9) Uani 1 1 d . . . . .
O8 O 0.4975(3) 0.9709(2) 0.2498(2) 0.0594(10) Uani 1 1 d . . . . .
H8 H 0.5119 0.9373 0.2754 0.089 Uiso 1 1 d R U . . .
C22 C 0.4638(4) 0.9117(3) 0.1600(3) 0.0433(11) Uani 1 1 d . . . . .
C23 C 0.4319(3) 0.9620(3) 0.1039(3) 0.0369(9) Uani 1 1 d . . . . .
C24 C 0.4489(3) 1.0681(3) 0.1444(3) 0.0405(10) Uani 1 1 d . . . . .
H24 H 0.4781 1.1095 0.2086 0.049 Uiso 1 1 calc R U . . .
C25 C 0.4219(3) 1.1111(3) 0.0882(3) 0.0407(10) Uani 1 1 d . . . . .
C26 C 0.3739(3) 1.0484(3) -0.0068(3) 0.0421(10) Uani 1 1 d . . . . .
H26 H 0.3543 1.0772 -0.0442 0.051 Uiso 1 1 calc R U . . .
C27 C 0.3553(3) 0.9435(3) -0.0461(3) 0.0384(10) Uani 1 1 d . . . . .
C28 C 0.3866(3) 0.9012(3) 0.0089(3) 0.0410(10) Uani 1 1 d . . . . .
H28 H 0.3771 0.8309 -0.0183 0.049 Uiso 1 1 calc R U . . .
O9 O 0.4801(4) 1.2796(3) 0.2123(3) 0.0816(14) Uani 1 1 d . . . . .
H9 H 0.4843 1.3395 0.2264 0.122 Uiso 1 1 d R U . . .
O10 O 0.4443(4) 1.2578(3) 0.0689(3) 0.0830(14) Uani 1 1 d . . . . .
C29 C 0.4496(4) 1.2235(4) 0.1220(4) 0.0534(13) Uani 1 1 d . . . . .
O11 O 0.2632(3) 0.9198(2) -0.1912(2) 0.0556(9) Uani 1 1 d . . . . .
H11A H 0.2375 0.8791 -0.2471 0.083 Uiso 1 1 d R U . . .
O12 O 0.3013(3) 0.7850(3) -0.1875(3) 0.0737(12) Uani 1 1 d . . . . .
C30 C 0.3046(4) 0.8739(4) -0.1490(3) 0.0471(11) Uani 1 1 d . . . . .
O13 O 0.4531(3) 0.6160(2) -0.0086(2) 0.0540(9) Uani 1 1 d . . . . .
H131 H 0.4596 0.6502 -0.0373 0.081 Uiso 1 1 d R U . . .
H132 H 0.4468 0.5529 -0.0442 0.081 Uiso 1 1 d R U . . .
Dy2 Dy 1.01438(2) 0.28748(2) 0.40553(2) 0.04435(8) Uani 1 1 d . . . . .
O14 O 1.1575(3) 0.3111(3) 0.3624(3) 0.0824(14) Uani 1 1 d . . . . .
O15 O 1.1338(3) 0.4401(3) 0.5120(2) 0.0633(10) Uani 1 1 d . . . . .
C31 C 1.2288(4) 0.3959(4) 0.4104(4) 0.0619(15) Uani 1 1 d . . . . .
C32 C 1.2146(4) 0.4666(4) 0.4981(4) 0.0540(13) Uani 1 1 d . . . . .
C33 C 1.2853(5) 0.5595(4) 0.5669(4) 0.0680(17) Uani 1 1 d . . . . .
H33 H 1.2671 0.5947 0.6204 0.082 Uiso 1 1 calc R U . . .
C34 C 1.3759(6) 0.6067(5) 0.5682(5) 0.087(2) Uani 1 1 d . . . . .
H34 H 1.4109 0.6667 0.6234 0.104 Uiso 1 1 calc R U . . .
C35 C 1.4228(6) 0.5784(6) 0.4998(7) 0.102(3) Uani 1 1 d . . . . .
H35 H 1.4833 0.6235 0.5136 0.122 Uiso 1 1 calc R U . . .
C36 C 1.3920(5) 0.4931(5) 0.4151(6) 0.094(2) Uani 1 1 d . . . . .
H36 H 1.4336 0.4881 0.3778 0.113 Uiso 1 1 calc R U . . .
C37 C 1.3061(5) 0.4117(5) 0.3759(5) 0.0806(19) Uani 1 1 d . . . . .
H37 H 1.3002 0.3596 0.3168 0.097 Uiso 1 1 calc R U . . .
O16 O 1.0931(3) 0.2525(3) 0.5218(3) 0.0689(11) Uani 1 1 d . . . . .
O17 O 1.0253(3) 0.1183(2) 0.3533(2) 0.0568(9) Uani 1 1 d . . . . .
C38 C 1.1034(4) 0.1659(4) 0.5066(4) 0.0574(13) Uani 1 1 d . . . . .
C39 C 1.0657(4) 0.0863(4) 0.4088(4) 0.0501(12) Uani 1 1 d . . . . .
C40 C 1.0692(5) -0.0131(4) 0.3732(5) 0.0762(18) Uani 1 1 d . . . . .
H40 H 1.0448 -0.0521 0.3083 0.091 Uiso 1 1 calc R U . . .
C41 C 1.1037(6) -0.0653(6) 0.4193(6) 0.098(2) Uani 1 1 d . . . . .
H41 H 1.0945 -0.1347 0.3812 0.117 Uiso 1 1 calc R U . . .
C42 C 1.1490(6) -0.0283(7) 0.5122(7) 0.098(2) Uani 1 1 d . . . . .
H42 H 1.1688 -0.0750 0.5290 0.117 Uiso 1 1 calc R U . . .
C43 C 1.1687(6) 0.0687(7) 0.5832(6) 0.096(2) Uani 1 1 d . . . . .
H43 H 1.1998 0.0787 0.6422 0.115 Uiso 1 1 calc R U . . .
C44 C 1.1505(5) 0.1527(6) 0.5817(5) 0.0808(19) Uani 1 1 d . . . . .
H44 H 1.1725 0.2116 0.6397 0.097 Uiso 1 1 calc R U . . .
O18 O 0.9427(3) 0.3624(3) 0.5223(2) 0.0658(10) Uani 1 1 d . . . . .
O19 O 0.8452(2) 0.2025(2) 0.3669(2) 0.0505(8) Uani 1 1 d . . . . .
C45 C 0.8562(4) 0.3202(4) 0.5177(4) 0.0577(14) Uani 1 1 d . . . . .
C46 C 0.7979(4) 0.2292(4) 0.4284(4) 0.0487(12) Uani 1 1 d . . . . .
C47 C 0.7013(4) 0.1731(4) 0.4060(5) 0.0653(15) Uani 1 1 d . . . . .
H47 H 0.6755 0.1195 0.3449 0.078 Uiso 1 1 calc R U . . .
C48 C 0.6378(5) 0.1836(5) 0.4589(6) 0.085(2) Uani 1 1 d . . . . .
H48 H 0.5758 0.1360 0.4282 0.102 Uiso 1 1 calc R U . . .
C49 C 0.6510(6) 0.2522(8) 0.5487(7) 0.102(3) Uani 1 1 d . . . . .
H49 H 0.5982 0.2443 0.5721 0.122 Uiso 1 1 calc R U . . .
C50 C 0.7334(7) 0.3324(8) 0.6098(6) 0.116(3) Uani 1 1 d . . . . .
H50 H 0.7283 0.3717 0.6692 0.139 Uiso 1 1 calc R U . . .
C51 C 0.8222(5) 0.3636(6) 0.5965(4) 0.088(2) Uani 1 1 d . . . . .
H51 H 0.8666 0.4225 0.6475 0.106 Uiso 1 1 calc R U . . .
O20 O 0.9550(2) 0.2008(2) 0.2369(2) 0.0458(8) Uani 1 1 d . . . . .
O21 O 0.9585(3) 0.0381(2) 0.1795(2) 0.0520(8) Uani 1 1 d . . . . .
H21A H 0.9684 0.0508 0.2341 0.078 Uiso 1 1 d R U . . .
C52 C 0.9410(3) 0.1154(3) 0.1709(3) 0.0393(10) Uani 1 1 d . . . . .
C53 C 0.9009(3) 0.0949(3) 0.0731(3) 0.0377(10) Uani 1 1 d . . . . .
C54 C 0.8826(3) -0.0029(3) -0.0023(3) 0.0390(10) Uani 1 1 d . . . . .
H54 H 0.8966 -0.0554 0.0084 0.047 Uiso 1 1 calc R U . . .
C55 C 0.8440(3) -0.0211(3) -0.0922(3) 0.0418(10) Uani 1 1 d . . . . .
C56 C 0.8206(3) 0.0566(3) -0.1075(3) 0.0437(11) Uani 1 1 d . . . . .
H56 H 0.7928 0.0435 -0.1684 0.052 Uiso 1 1 calc R U . . .
C57 C 0.8382(3) 0.1538(3) -0.0333(3) 0.0402(10) Uani 1 1 d . . . . .
C58 C 0.8801(3) 0.1716(3) 0.0569(3) 0.0405(10) Uani 1 1 d . . . . .
H58 H 0.8943 0.2370 0.1072 0.049 Uiso 1 1 calc R U . . .
O22 O 0.8593(4) -0.1887(3) -0.1613(3) 0.0884(14) Uani 1 1 d . . . . .
O23 O 0.7997(5) -0.1360(3) -0.2520(3) 0.113(2) Uani 1 1 d . . . . .
H231 H 0.8121 -0.1909 -0.2865 0.169 Uiso 1 1 d R U . . .
C59 C 0.8274(5) -0.1252(4) -0.1725(4) 0.0691(16) Uani 1 1 d . . . . .
O24 O 0.7551(3) 0.2030(3) -0.1348(2) 0.0677(11) Uani 1 1 d . . . . .
H24A H 0.7285 0.2458 -0.1380 0.102 Uiso 1 1 d R U . . .
O25 O 0.8259(4) 0.3227(3) 0.0141(3) 0.0778(13) Uani 1 1 d . . . . .
C60 C 0.8071(4) 0.2361(4) -0.0478(4) 0.0524(12) Uani 1 1 d . . . . .
O26 O 0.9636(3) 0.4063(3) 0.3620(2) 0.0742(12) Uani 1 1 d . . . . .
H261 H 0.9689 0.4668 0.4026 0.111 Uiso 1 1 d R U . . .
H262 H 0.9677 0.4079 0.3124 0.111 Uiso 1 1 d R U . . .
O27 O 0.5532(4) 0.4709(3) 0.2599(3) 0.0967(16) Uani 1 1 d . . . . .
H271 H 0.5174 0.5109 0.2647 0.145 Uiso 1 1 d R U . . .
H272 H 0.6065 0.4906 0.2503 0.145 Uiso 1 1 d R U . . .
O28 O 0.7598(4) 0.5642(4) 0.3075(3) 0.1169(19) Uani 1 1 d . . . . .
H281 H 0.7547 0.6188 0.3510 0.175 Uiso 1 1 d R U . . .
H282 H 0.8217 0.5703 0.3083 0.175 Uiso 1 1 d R U . . .
O29 O 0.8535(8) 0.4093(6) 0.2088(4) 0.233(6) Uani 1 1 d . . . . .
H291 H 0.8464 0.3843 0.1505 0.350 Uiso 1 1 d R U . . .
H292 H 0.8130 0.3580 0.2037 0.350 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O3 2.300(4) . ?
Dy1 O5 2.325(3) . ?
Dy1 O1 2.328(4) . ?
Dy1 O4 2.344(3) . ?
Dy1 O13 2.372(3) . ?
Dy1 O6 2.383(4) . ?
Dy1 O2 2.392(3) . ?
Dy1 O7 2.417(3) . ?
O1 C1 1.260(6) . ?
O2 C2 1.293(6) . ?
C1 C7 1.411(7) . ?
C1 C2 1.462(6) . ?
C2 C3 1.382(7) . ?
C3 C4 1.390(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.358(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
O3 C8 1.276(7) . ?
O4 C9 1.280(6) . ?
C8 C14 1.416(8) . ?
C8 C9 1.481(7) . ?
C9 C10 1.402(8) . ?
C10 C11 1.371(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.396(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.356(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
O5 C15 1.263(6) . ?
O6 C16 1.298(6) . ?
C15 C21 1.401(7) . ?
C15 C16 1.468(7) . ?
C16 C17 1.382(8) . ?
C17 C18 1.383(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.353(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(10) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
O7 C22 1.224(5) . ?
O8 C22 1.295(6) . ?
O8 H8 0.8200 . ?
C22 C23 1.492(6) . ?
C23 C28 1.380(6) . ?
C23 C24 1.399(6) . ?
C24 C25 1.386(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(6) . ?
C25 C29 1.491(6) . ?
C26 C27 1.381(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.377(6) . ?
C27 C30 1.504(6) . ?
C28 H28 0.9300 . ?
O9 C29 1.297(6) . ?
O9 H9 0.8200 . ?
O10 C29 1.200(6) . ?
O11 C30 1.315(6) . ?
O11 H11A 0.8200 . ?
O12 C30 1.199(6) . ?
O13 H131 0.8482 . ?
O13 H132 0.8532 . ?
Dy2 O18 2.314(3) . ?
Dy2 O15 2.318(3) . ?
Dy2 O14 2.327(4) . ?
Dy2 O16 2.353(4) . ?
Dy2 O17 2.362(3) . ?
Dy2 O19 2.370(3) . ?
Dy2 O26 2.377(3) . ?
Dy2 O20 2.410(3) . ?
O14 C31 1.300(6) . ?
O15 C32 1.261(7) . ?
C31 C37 1.378(9) . ?
C31 C32 1.462(7) . ?
C32 C33 1.412(7) . ?
C33 C34 1.368(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.377(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.354(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.398(9) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
O16 C38 1.263(6) . ?
O17 C39 1.304(6) . ?
C38 C44 1.412(8) . ?
C38 C39 1.458(7) . ?
C39 C40 1.369(7) . ?
C40 C41 1.402(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.364(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.361(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.349(9) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
O18 C45 1.271(7) . ?
O19 C46 1.291(6) . ?
C45 C51 1.411(8) . ?
C45 C46 1.469(7) . ?
C46 C47 1.386(8) . ?
C47 C48 1.366(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.348(11) . ?
C48 H48 0.9300 . ?
C49 C50 1.376(12) . ?
C49 H49 0.9300 . ?
C50 C51 1.378(11) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
O20 C52 1.227(5) . ?
O21 C52 1.296(5) . ?
O21 H21A 0.8200 . ?
C52 C53 1.487(6) . ?
C53 C58 1.366(6) . ?
C53 C54 1.399(6) . ?
C54 C55 1.375(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.385(6) . ?
C55 C59 1.497(6) . ?
C56 C57 1.387(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.389(6) . ?
C57 C60 1.488(6) . ?
C58 H58 0.9300 . ?
O22 C59 1.199(7) . ?
O23 C59 1.232(7) . ?
O23 H231 0.8505 . ?
O24 C60 1.314(6) . ?
O24 H24A 0.8200 . ?
O25 C60 1.204(6) . ?
O26 H261 0.8477 . ?
O26 H262 0.8496 . ?
O27 H271 0.8448 . ?
O27 H272 0.8450 . ?
O28 H281 0.8539 . ?
O28 H282 0.8759 . ?
O29 H291 0.8501 . ?
O29 H292 0.8501 . ?

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
O3 Dy1 O5 142.97(13) . . ?
O3 Dy1 O1 96.79(16) . . ?
O5 Dy1 O1 74.62(14) . . ?
O3 Dy1 O4 66.80(12) . . ?
O5 Dy1 O4 76.18(13) . . ?
O1 Dy1 O4 76.66(13) . . ?
O3 Dy1 O13 90.63(13) . . ?
O5 Dy1 O13 81.75(13) . . ?
O1 Dy1 O13 149.61(11) . . ?
O4 Dy1 O13 79.37(12) . . ?
O3 Dy1 O6 151.27(12) . . ?
O5 Dy1 O6 65.35(12) . . ?
O1 Dy1 O6 97.23(15) . . ?
O4 Dy1 O6 141.17(12) . . ?
O13 Dy1 O6 89.82(12) . . ?
O3 Dy1 O2 80.48(13) . . ?
O5 Dy1 O2 123.94(13) . . ?
O1 Dy1 O2 64.35(11) . . ?
O4 Dy1 O2 125.00(13) . . ?
O13 Dy1 O2 146.03(10) . . ?
O6 Dy1 O2 83.21(13) . . ?
O3 Dy1 O7 77.08(13) . . ?
O5 Dy1 O7 133.49(13) . . ?
O1 Dy1 O7 136.60(11) . . ?
O4 Dy1 O7 134.27(12) . . ?
O13 Dy1 O7 73.79(11) . . ?
O6 Dy1 O7 75.49(12) . . ?
O2 Dy1 O7 72.28(11) . . ?
C1 O1 Dy1 124.9(3) . . ?
C2 O2 Dy1 121.8(3) . . ?
O1 C1 C7 120.1(4) . . ?
O1 C1 C2 115.0(4) . . ?
C7 C1 C2 124.9(5) . . ?
O2 C2 C3 120.2(4) . . ?
O2 C2 C1 113.6(4) . . ?
C3 C2 C1 126.2(5) . . ?
C2 C3 C4 131.3(5) . . ?
C2 C3 H3 114.4 . . ?
C4 C3 H3 114.4 . . ?
C5 C4 C3 129.2(6) . . ?
C5 C4 H4 115.4 . . ?
C3 C4 H4 115.4 . . ?
C4 C5 C6 127.0(6) . . ?
C4 C5 H5 116.5 . . ?
C6 C5 H5 116.5 . . ?
C7 C6 C5 130.4(5) . . ?
C7 C6 H6 114.8 . . ?
C5 C6 H6 114.8 . . ?
C6 C7 C1 131.1(5) . . ?
C6 C7 H7 114.5 . . ?
C1 C7 H7 114.5 . . ?
C8 O3 Dy1 122.7(3) . . ?
C9 O4 Dy1 120.7(3) . . ?
O3 C8 C14 119.8(5) . . ?
O3 C8 C9 114.7(5) . . ?
C14 C8 C9 125.5(6) . . ?
O4 C9 C10 119.6(5) . . ?
O4 C9 C8 115.1(5) . . ?
C10 C9 C8 125.3(5) . . ?
C11 C10 C9 130.8(6) . . ?
C11 C10 H10 114.6 . . ?
C9 C10 H10 114.6 . . ?
C10 C11 C12 130.7(7) . . ?
C10 C11 H11 114.6 . . ?
C12 C11 H11 114.6 . . ?
C13 C12 C11 125.7(7) . . ?
C13 C12 H12 117.1 . . ?
C11 C12 H12 117.1 . . ?
C14 C13 C12 130.5(7) . . ?
C14 C13 H13 114.7 . . ?
C12 C13 H13 114.7 . . ?
C13 C14 C8 131.2(6) . . ?
C13 C14 H14 114.4 . . ?
C8 C14 H14 114.4 . . ?
C15 O5 Dy1 123.5(3) . . ?
C16 O6 Dy1 121.1(3) . . ?
O5 C15 C21 119.0(5) . . ?
O5 C15 C16 115.8(5) . . ?
C21 C15 C16 125.2(6) . . ?
O6 C16 C17 120.0(5) . . ?
O6 C16 C15 113.8(5) . . ?
C17 C16 C15 126.2(6) . . ?
C16 C17 C18 131.2(7) . . ?
C16 C17 H17 114.4 . . ?
C18 C17 H17 114.4 . . ?
C19 C18 C17 129.6(8) . . ?
C19 C18 H18 115.2 . . ?
C17 C18 H18 115.2 . . ?
C18 C19 C20 127.0(8) . . ?
C18 C19 H19 116.5 . . ?
C20 C19 H19 116.5 . . ?
C21 C20 C19 130.4(8) . . ?
C21 C20 H20 114.8 . . ?
C19 C20 H20 114.8 . . ?
C20 C21 C15 130.3(7) . . ?
C20 C21 H21 114.9 . . ?
C15 C21 H21 114.9 . . ?
C22 O7 Dy1 140.1(3) . . ?
C22 O8 H8 109.6 . . ?
O7 C22 O8 123.9(4) . . ?
O7 C22 C23 120.3(4) . . ?
O8 C22 C23 115.7(4) . . ?
C28 C23 C24 119.6(4) . . ?
C28 C23 C22 118.3(4) . . ?
C24 C23 C22 122.0(4) . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 C29 123.5(4) . . ?
C26 C25 C29 116.4(4) . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 119.7(4) . . ?
C28 C27 C30 118.7(4) . . ?
C26 C27 C30 121.5(4) . . ?
C27 C28 C23 120.8(4) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C29 O9 H9 109.6 . . ?
O10 C29 O9 123.6(5) . . ?
O10 C29 C25 122.0(5) . . ?
O9 C29 C25 114.4(4) . . ?
C30 O11 H11A 109.6 . . ?
O12 C30 O11 124.0(5) . . ?
O12 C30 C27 122.8(5) . . ?
O11 C30 C27 113.2(4) . . ?
Dy1 O13 H131 123.0 . . ?
Dy1 O13 H132 122.5 . . ?
H131 O13 H132 111.1 . . ?
O18 Dy2 O15 76.60(14) . . ?
O18 Dy2 O14 142.77(13) . . ?
O15 Dy2 O14 66.17(13) . . ?
O18 Dy2 O16 77.91(14) . . ?
O15 Dy2 O16 76.27(14) . . ?
O14 Dy2 O16 92.26(17) . . ?
O18 Dy2 O17 121.44(14) . . ?
O15 Dy2 O17 128.88(13) . . ?
O14 Dy2 O17 83.85(14) . . ?
O16 Dy2 O17 64.08(12) . . ?
O18 Dy2 O19 66.11(12) . . ?
O15 Dy2 O19 141.60(12) . . ?
O14 Dy2 O19 150.43(12) . . ?
O16 Dy2 O19 103.47(14) . . ?
O17 Dy2 O19 80.90(12) . . ?
O18 Dy2 O26 81.72(14) . . ?
O15 Dy2 O26 77.19(14) . . ?
O14 Dy2 O26 90.43(17) . . ?
O16 Dy2 O26 149.58(12) . . ?
O17 Dy2 O26 146.27(11) . . ?
O19 Dy2 O26 88.39(14) . . ?
O18 Dy2 O20 133.77(12) . . ?
O15 Dy2 O20 131.57(13) . . ?
O14 Dy2 O20 76.55(13) . . ?
O16 Dy2 O20 136.72(11) . . ?
O17 Dy2 O20 73.14(11) . . ?
O19 Dy2 O20 74.84(11) . . ?
O26 Dy2 O20 73.20(11) . . ?
C31 O14 Dy2 121.8(3) . . ?
C32 O15 Dy2 122.1(3) . . ?
O14 C31 C37 119.8(5) . . ?
O14 C31 C32 113.2(5) . . ?
C37 C31 C32 127.0(5) . . ?
O15 C32 C33 119.3(5) . . ?
O15 C32 C31 116.3(4) . . ?
C33 C32 C31 124.4(6) . . ?
C34 C33 C32 131.0(7) . . ?
C34 C33 H33 114.5 . . ?
C32 C33 H33 114.5 . . ?
C33 C34 C35 129.5(6) . . ?
C33 C34 H34 115.3 . . ?
C35 C34 H34 115.3 . . ?
C36 C35 C34 128.2(7) . . ?
C36 C35 H35 115.9 . . ?
C34 C35 H35 115.9 . . ?
C35 C36 C37 128.9(8) . . ?
C35 C36 H36 115.6 . . ?
C37 C36 H36 115.6 . . ?
C31 C37 C36 130.6(7) . . ?
C31 C37 H37 114.7 . . ?
C36 C37 H37 114.7 . . ?
C38 O16 Dy2 124.3(3) . . ?
C39 O17 Dy2 123.6(3) . . ?
O16 C38 C44 119.8(5) . . ?
O16 C38 C39 115.1(5) . . ?
C44 C38 C39 125.0(5) . . ?
O17 C39 C40 120.1(5) . . ?
O17 C39 C38 112.9(4) . . ?
C40 C39 C38 127.0(5) . . ?
C39 C40 C41 130.0(7) . . ?
C39 C40 H40 115.0 . . ?
C41 C40 H40 115.0 . . ?
C42 C41 C40 129.0(7) . . ?
C42 C41 H41 115.5 . . ?
C40 C41 H41 115.5 . . ?
C43 C42 C41 127.7(7) . . ?
C43 C42 H42 116.1 . . ?
C41 C42 H42 116.1 . . ?
C44 C43 C42 130.4(7) . . ?
C44 C43 H43 114.8 . . ?
C42 C43 H43 114.8 . . ?
C43 C44 C38 130.6(7) . . ?
C43 C44 H44 114.7 . . ?
C38 C44 H44 114.7 . . ?
C45 O18 Dy2 121.9(3) . . ?
C46 O19 Dy2 120.9(3) . . ?
O18 C45 C51 118.7(6) . . ?
O18 C45 C46 116.6(5) . . ?
C51 C45 C46 124.7(6) . . ?
O19 C46 C47 119.7(5) . . ?
O19 C46 C45 113.6(5) . . ?
C47 C46 C45 126.8(5) . . ?
C48 C47 C46 130.7(6) . . ?
C48 C47 H47 114.7 . . ?
C46 C47 H47 114.7 . . ?
C49 C48 C47 130.1(7) . . ?
C49 C48 H48 115.0 . . ?
C47 C48 H48 115.0 . . ?
C48 C49 C50 127.6(7) . . ?
C48 C49 H49 116.2 . . ?
C50 C49 H49 116.2 . . ?
C49 C50 C51 130.0(8) . . ?
C49 C50 H50 115.0 . . ?
C51 C50 H50 115.0 . . ?
C50 C51 C45 130.0(7) . . ?
C50 C51 H51 115.0 . . ?
C45 C51 H51 115.0 . . ?
C52 O20 Dy2 138.7(3) . . ?
C52 O21 H21A 110.1 . . ?
O20 C52 O21 124.4(4) . . ?
O20 C52 C53 120.3(4) . . ?
O21 C52 C53 115.3(4) . . ?
C58 C53 C54 119.9(4) . . ?
C58 C53 C52 119.7(4) . . ?
C54 C53 C52 120.5(4) . . ?
C55 C54 C53 119.7(4) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 119.9(4) . . ?
C54 C55 C59 119.3(4) . . ?
C56 C55 C59 120.8(5) . . ?
C55 C56 C57 120.9(4) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C56 C57 C58 118.5(4) . . ?
C56 C57 C60 121.6(4) . . ?
C58 C57 C60 119.8(4) . . ?
C53 C58 C57 121.2(4) . . ?
C53 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C59 O23 H231 104.2 . . ?
O22 C59 O23 119.6(5) . . ?
O22 C59 C55 121.3(6) . . ?
O23 C59 C55 117.1(6) . . ?
C60 O24 H24A 110.0 . . ?
O25 C60 O24 124.2(5) . . ?
O25 C60 C57 123.3(5) . . ?
O24 C60 C57 112.5(4) . . ?
Dy2 O26 H261 121.7 . . ?
Dy2 O26 H262 124.0 . . ?
H261 O26 H262 107.1 . . ?
H271 O27 H272 112.3 . . ?
H281 O28 H282 110.1 . . ?
H291 O29 H292 95.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C1 C7 -177.0(4) . . . . ?
Dy1 O1 C1 C2 2.9(7) . . . . ?
Dy1 O2 C2 C3 176.0(4) . . . . ?
Dy1 O2 C2 C1 -4.5(6) . . . . ?
O1 C1 C2 O2 1.1(7) . . . . ?
C7 C1 C2 O2 -178.9(5) . . . . ?
O1 C1 C2 C3 -179.5(5) . . . . ?
C7 C1 C2 C3 0.5(9) . . . . ?
O2 C2 C3 C4 178.1(6) . . . . ?
C1 C2 C3 C4 -1.3(11) . . . . ?
C2 C3 C4 C5 0.7(13) . . . . ?
C3 C4 C5 C6 0.8(13) . . . . ?
C4 C5 C6 C7 -1.4(13) . . . . ?
C5 C6 C7 C1 0.5(12) . . . . ?
O1 C1 C7 C6 -179.9(6) . . . . ?
C2 C1 C7 C6 0.1(10) . . . . ?
Dy1 O3 C8 C14 175.6(4) . . . . ?
Dy1 O3 C8 C9 -3.7(6) . . . . ?
Dy1 O4 C9 C10 177.5(4) . . . . ?
Dy1 O4 C9 C8 -1.8(6) . . . . ?
O3 C8 C9 O4 3.5(7) . . . . ?
C14 C8 C9 O4 -175.7(5) . . . . ?
O3 C8 C9 C10 -175.7(5) . . . . ?
C14 C8 C9 C10 5.1(9) . . . . ?
O4 C9 C10 C11 178.4(6) . . . . ?
C8 C9 C10 C11 -2.4(10) . . . . ?
C9 C10 C11 C12 -1.6(13) . . . . ?
C10 C11 C12 C13 1.3(14) . . . . ?
C11 C12 C13 C14 1.8(14) . . . . ?
C12 C13 C14 C8 -1.4(14) . . . . ?
O3 C8 C14 C13 177.9(7) . . . . ?
C9 C8 C14 C13 -2.9(11) . . . . ?
Dy1 O5 C15 C21 -172.9(4) . . . . ?
Dy1 O5 C15 C16 6.4(6) . . . . ?
Dy1 O6 C16 C17 174.7(4) . . . . ?
Dy1 O6 C16 C15 -4.2(6) . . . . ?
O5 C15 C16 O6 -1.2(7) . . . . ?
C21 C15 C16 O6 178.0(5) . . . . ?
O5 C15 C16 C17 179.9(6) . . . . ?
C21 C15 C16 C17 -0.8(9) . . . . ?
O6 C16 C17 C18 -177.0(7) . . . . ?
C15 C16 C17 C18 1.8(12) . . . . ?
C16 C17 C18 C19 -0.9(16) . . . . ?
C17 C18 C19 C20 -0.7(18) . . . . ?
C18 C19 C20 C21 0.9(17) . . . . ?
C19 C20 C21 C15 0.1(15) . . . . ?
O5 C15 C21 C20 178.9(7) . . . . ?
C16 C15 C21 C20 -0.4(11) . . . . ?
Dy1 O7 C22 O8 -5.3(9) . . . . ?
Dy1 O7 C22 C23 173.9(3) . . . . ?
O7 C22 C23 C28 6.8(7) . . . . ?
O8 C22 C23 C28 -173.9(4) . . . . ?
O7 C22 C23 C24 -171.4(4) . . . . ?
O8 C22 C23 C24 7.9(7) . . . . ?
C28 C23 C24 C25 -1.4(7) . . . . ?
C22 C23 C24 C25 176.9(4) . . . . ?
C23 C24 C25 C26 3.2(7) . . . . ?
C23 C24 C25 C29 -171.0(4) . . . . ?
C24 C25 C26 C27 -1.7(7) . . . . ?
C29 C25 C26 C27 172.8(4) . . . . ?
C25 C26 C27 C28 -1.5(7) . . . . ?
C25 C26 C27 C30 -179.2(4) . . . . ?
C26 C27 C28 C23 3.4(7) . . . . ?
C30 C27 C28 C23 -178.9(4) . . . . ?
C24 C23 C28 C27 -1.9(7) . . . . ?
C22 C23 C28 C27 179.8(4) . . . . ?
C24 C25 C29 O10 163.7(5) . . . . ?
C26 C25 C29 O10 -10.6(8) . . . . ?
C24 C25 C29 O9 -15.8(7) . . . . ?
C26 C25 C29 O9 169.9(5) . . . . ?
C28 C27 C30 O12 -9.7(7) . . . . ?
C26 C27 C30 O12 168.0(5) . . . . ?
C28 C27 C30 O11 169.0(4) . . . . ?
C26 C27 C30 O11 -13.3(6) . . . . ?
Dy2 O14 C31 C37 -171.5(5) . . . . ?
Dy2 O14 C31 C32 7.3(7) . . . . ?
Dy2 O15 C32 C33 -178.5(3) . . . . ?
Dy2 O15 C32 C31 0.4(6) . . . . ?
O14 C31 C32 O15 -4.9(7) . . . . ?
C37 C31 C32 O15 173.9(6) . . . . ?
O14 C31 C32 C33 173.9(5) . . . . ?
C37 C31 C32 C33 -7.3(9) . . . . ?
O15 C32 C33 C34 -178.0(6) . . . . ?
C31 C32 C33 C34 3.2(10) . . . . ?
C32 C33 C34 C35 3.1(12) . . . . ?
C33 C34 C35 C36 -3.4(14) . . . . ?
C34 C35 C36 C37 -1.2(15) . . . . ?
O14 C31 C37 C36 -177.2(7) . . . . ?
C32 C31 C37 C36 4.1(12) . . . . ?
C35 C36 C37 C31 1.6(14) . . . . ?
Dy2 O16 C38 C44 -178.9(4) . . . . ?
Dy2 O16 C38 C39 2.2(7) . . . . ?
Dy2 O17 C39 C40 180.0(4) . . . . ?
Dy2 O17 C39 C38 0.0(6) . . . . ?
O16 C38 C39 O17 -1.3(7) . . . . ?
C44 C38 C39 O17 179.9(6) . . . . ?
O16 C38 C39 C40 178.6(6) . . . . ?
C44 C38 C39 C40 -0.1(10) . . . . ?
O17 C39 C40 C41 -176.3(7) . . . . ?
C38 C39 C40 C41 3.7(11) . . . . ?
C39 C40 C41 C42 -4.6(14) . . . . ?
C40 C41 C42 C43 2.3(15) . . . . ?
C41 C42 C43 C44 -0.6(16) . . . . ?
C42 C43 C44 C38 1.6(15) . . . . ?
O16 C38 C44 C43 179.1(7) . . . . ?
C39 C38 C44 C43 -2.2(12) . . . . ?
Dy2 O18 C45 C51 172.0(4) . . . . ?
Dy2 O18 C45 C46 -9.0(6) . . . . ?
Dy2 O19 C46 C47 -175.0(3) . . . . ?
Dy2 O19 C46 C45 5.3(5) . . . . ?
O18 C45 C46 O19 2.2(7) . . . . ?
C51 C45 C46 O19 -178.9(5) . . . . ?
O18 C45 C46 C47 -177.5(5) . . . . ?
C51 C45 C46 C47 1.5(9) . . . . ?
O19 C46 C47 C48 177.7(6) . . . . ?
C45 C46 C47 C48 -2.7(10) . . . . ?
C46 C47 C48 C49 0.1(12) . . . . ?
C47 C48 C49 C50 2.1(15) . . . . ?
C48 C49 C50 C51 -0.2(17) . . . . ?
C49 C50 C51 C45 -2.8(16) . . . . ?
O18 C45 C51 C50 -179.1(8) . . . . ?
C46 C45 C51 C50 2.0(12) . . . . ?
Dy2 O20 C52 O21 0.0(8) . . . . ?
Dy2 O20 C52 C53 179.8(3) . . . . ?
O20 C52 C53 C58 0.3(7) . . . . ?
O21 C52 C53 C58 -179.9(4) . . . . ?
O20 C52 C53 C54 -178.6(4) . . . . ?
O21 C52 C53 C54 1.2(6) . . . . ?
C58 C53 C54 C55 0.0(7) . . . . ?
C52 C53 C54 C55 178.9(4) . . . . ?
C53 C54 C55 C56 -1.9(7) . . . . ?
C53 C54 C55 C59 178.3(5) . . . . ?
C54 C55 C56 C57 1.8(7) . . . . ?
C59 C55 C56 C57 -178.4(5) . . . . ?
C55 C56 C57 C58 0.2(7) . . . . ?
C55 C56 C57 C60 -175.6(4) . . . . ?
C54 C53 C58 C57 2.0(7) . . . . ?
C52 C53 C58 C57 -176.9(4) . . . . ?
C56 C57 C58 C53 -2.1(7) . . . . ?
C60 C57 C58 C53 173.8(4) . . . . ?
C54 C55 C59 O22 -10.5(9) . . . . ?
C56 C55 C59 O22 169.8(6) . . . . ?
C54 C55 C59 O23 -174.7(6) . . . . ?
C56 C55 C59 O23 5.6(9) . . . . ?
C56 C57 C60 O25 -175.8(5) . . . . ?
C58 C57 C60 O25 8.5(8) . . . . ?
C56 C57 C60 O24 5.8(7) . . . . ?
C58 C57 C60 O24 -169.9(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8 O2 0.82 1.71 2.518(4) 166.3 .
O9 H9 O27 0.82 1.85 2.605(5) 153.0 1_565
O11 H11A O19 0.82 1.83 2.639(4) 166.8 2_665
O13 H131 O10 0.85 2.10 2.853(5) 147.7 2_675
O13 H132 O4 0.85 1.97 2.783(4) 159.0 2_665
O21 H21A O17 0.82 1.72 2.496(4) 156.3 .
O23 H231 O14 0.85 1.89 2.738(6) 178.8 2_755
O24 H24A O6 0.82 1.73 2.549(5) 174.4 2_665
O26 H261 O18 0.85 2.31 3.057(5) 146.9 2_766
O26 H261 O15 0.85 2.43 3.115(5) 137.8 2_766
O26 H262 O29 0.85 2.15 2.750(7) 127.7 .
O27 H271 O1 0.84 2.34 2.948(5) 129.1 .
O27 H272 O28 0.85 2.11 2.857(8) 147.2 .
O28 H281 O16 0.85 2.50 3.016(6) 119.6 2_766
O28 H282 O29 0.88 2.45 2.922(8) 114.0 .
O29 H291 O25 0.85 1.98 2.826(7) 178.1 .
O29 H292 O12 0.85 2.37 3.218(12) 179.2 2_665

_refine_diff_density_max         1.361
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.082

