# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_lc70521rt_0m
_database_code_depnum_ccdc_archive 'CCDC 1840493'
_audit_update_record             
;
2018-04-28 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Dy-NDC
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C144 Dy12 O64'
_chemical_formula_weight         4703.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8050 9.8480 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Fm-3m

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

_cell_length_a                   24.8328(3)
_cell_length_b                   24.8328(3)
_cell_length_c                   24.8328(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     15313.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    280(2)
_cell_measurement_reflns_used    9016
_cell_measurement_theta_min      3.083
_cell_measurement_theta_max      68.080

_exptl_crystal_description       octahedron
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4335
_exptl_absorpt_coefficient_mu    15.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3658
_exptl_absorpt_correction_T_max  0.4520
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      280(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'IMuS micro-focus x-ray source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23178
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         68.31
_reflns_number_total             758
_reflns_number_gt                742
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER APEX II'
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_reduction        'BRUKER APEX II'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         758
_refine_ls_number_parameters     45
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.1623
_refine_ls_R_factor_gt           0.1562
_refine_ls_wR_factor_ref         0.5450
_refine_ls_wR_factor_gt          0.5328
_refine_ls_goodness_of_fit_ref   2.986
_refine_ls_restrained_S_all      3.066
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.11309(8) 0.0000 0.5000 0.0333(16) Uani 1 8 d S . .
O1 O 0.0500(5) -0.0500(5) 0.5500(5) 0.011(3) Uani 1 6 d SU . .
O2 O 0.1516(9) 0.0000 0.4112(10) 0.070(6) Uani 1 2 d S . .
C6 C 0.2747(4) 0.0000 0.2621(5) 0.058(16) Uani 0.50 2 d SPD . .
C3 C 0.1786(6) 0.0000 0.2682(6) 0.075(13) Uani 0.50 2 d SPDU . .
C5 C 0.2317(6) 0.0000 0.3463(7) 0.089(15) Uani 0.50 2 d SPDU . .
C4 C 0.1831(6) 0.0000 0.2234(7) 0.095(17) Uani 0.50 2 d SPU . .
C1 C 0.1363(6) 0.0000 0.3637(6) 0.086(13) Uani 1 4 d SDU . .
C2 C 0.1795(5) 0.0000 0.3205(5) 0.082(10) Uani 1 4 d SDU . .


_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 2.354(5) 99_556 ?
Dy1 O1 2.354(5) 100_556 ?
Dy1 O1 2.354(5) 2 ?
Dy1 O1 2.354(5) . ?
Dy1 O2 2.40(2) 99_556 ?
Dy1 O2 2.40(2) 130 ?
Dy1 O2 2.40(2) 38_545 ?
Dy1 O2 2.40(2) . ?
Dy1 Dy1 3.972(3) 137 ?
Dy1 Dy1 3.972(3) 98_556 ?
Dy1 Dy1 3.972(3) 2 ?
Dy1 Dy1 3.972(3) 41_545 ?
O1 Dy1 2.354(5) 98_556 ?
O1 Dy1 2.354(5) 41_545 ?
O2 C1 1.24(3) . ?
C6 C4 1.107(19) 145 ?
C6 C6 1.295(19) 66 ?
C6 C4 1.361(18) 66 ?
C6 C6 1.368(18) 55 ?
C6 C3 1.383(17) 145 ?
C6 C3 1.82(2) 66 ?
C3 C5 0.62(3) 66 ?
C3 C4 1.12(2) . ?
C3 C2 1.300(16) . ?
C3 C6 1.383(17) 55 ?
C3 C6 1.82(2) 66 ?
C5 C3 0.62(3) 66 ?
C5 C4 1.332(17) 66 ?
C5 C2 1.445(15) . ?
C4 C6 1.107(19) 55 ?
C4 C5 1.332(17) 66 ?
C4 C6 1.361(18) 66 ?
C4 C4 1.42(4) 114 ?
C1 O2 1.24(3) 66 ?
C1 C2 1.51(2) . ?
C2 C3 1.300(16) 66 ?
C2 C5 1.445(15) 66 ?

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 O1 63.7(6) 99_556 100_556 ?
O1 Dy1 O1 96.6(10) 99_556 2 ?
O1 Dy1 O1 63.7(6) 100_556 2 ?
O1 Dy1 O1 63.7(5) 99_556 . ?
O1 Dy1 O1 96.6(10) 100_556 . ?
O1 Dy1 O1 63.7(5) 2 . ?
O1 Dy1 O2 138.5(4) 99_556 99_556 ?
O1 Dy1 O2 138.5(4) 100_556 99_556 ?
O1 Dy1 O2 77.3(6) 2 99_556 ?
O1 Dy1 O2 77.3(6) . 99_556 ?
O1 Dy1 O2 138.5(4) 99_556 130 ?
O1 Dy1 O2 77.3(6) 100_556 130 ?
O1 Dy1 O2 77.3(6) 2 130 ?
O1 Dy1 O2 138.5(4) . 130 ?
O2 Dy1 O2 80.9(5) 99_556 130 ?
O1 Dy1 O2 77.3(6) 99_556 38_545 ?
O1 Dy1 O2 138.5(4) 100_556 38_545 ?
O1 Dy1 O2 138.5(4) 2 38_545 ?
O1 Dy1 O2 77.3(6) . 38_545 ?
O2 Dy1 O2 80.9(5) 99_556 38_545 ?
O2 Dy1 O2 133.1(12) 130 38_545 ?
O1 Dy1 O2 77.3(6) 99_556 . ?
O1 Dy1 O2 77.3(6) 100_556 . ?
O1 Dy1 O2 138.5(4) 2 . ?
O1 Dy1 O2 138.5(4) . . ?
O2 Dy1 O2 133.1(12) 99_556 . ?
O2 Dy1 O2 80.9(5) 130 . ?
O2 Dy1 O2 80.9(5) 38_545 . ?
O1 Dy1 Dy1 32.46(18) 99_556 137 ?
O1 Dy1 Dy1 32.46(18) 100_556 137 ?
O1 Dy1 Dy1 84.4(4) 2 137 ?
O1 Dy1 Dy1 84.4(4) . 137 ?
O2 Dy1 Dy1 158.4(6) 99_556 137 ?
O2 Dy1 Dy1 106.3(4) 130 137 ?
O2 Dy1 Dy1 106.3(4) 38_545 137 ?
O2 Dy1 Dy1 68.5(6) . 137 ?
O1 Dy1 Dy1 32.46(18) 99_556 98_556 ?
O1 Dy1 Dy1 84.4(4) 100_556 98_556 ?
O1 Dy1 Dy1 84.4(4) 2 98_556 ?
O1 Dy1 Dy1 32.46(18) . 98_556 ?
O2 Dy1 Dy1 106.3(4) 99_556 98_556 ?
O2 Dy1 Dy1 158.4(6) 130 98_556 ?
O2 Dy1 Dy1 68.4(6) 38_545 98_556 ?
O2 Dy1 Dy1 106.3(4) . 98_556 ?
Dy1 Dy1 Dy1 60.0 137 98_556 ?
O1 Dy1 Dy1 84.4(4) 99_556 2 ?
O1 Dy1 Dy1 32.46(18) 100_556 2 ?
O1 Dy1 Dy1 32.46(18) 2 2 ?
O1 Dy1 Dy1 84.4(4) . 2 ?
O2 Dy1 Dy1 106.3(4) 99_556 2 ?
O2 Dy1 Dy1 68.4(6) 130 2 ?
O2 Dy1 Dy1 158.4(6) 38_545 2 ?
O2 Dy1 Dy1 106.3(4) . 2 ?
Dy1 Dy1 Dy1 60.0 137 2 ?
Dy1 Dy1 Dy1 90.0 98_556 2 ?
O1 Dy1 Dy1 84.4(4) 99_556 41_545 ?
O1 Dy1 Dy1 84.4(4) 100_556 41_545 ?
O1 Dy1 Dy1 32.46(18) 2 41_545 ?
O1 Dy1 Dy1 32.46(18) . 41_545 ?
O2 Dy1 Dy1 68.4(6) 99_556 41_545 ?
O2 Dy1 Dy1 106.3(4) 130 41_545 ?
O2 Dy1 Dy1 106.3(4) 38_545 41_545 ?
O2 Dy1 Dy1 158.5(6) . 41_545 ?
Dy1 Dy1 Dy1 90.0 137 41_545 ?
Dy1 Dy1 Dy1 60.0 98_556 41_545 ?
Dy1 Dy1 Dy1 60.0 2 41_545 ?
Dy1 O1 Dy1 115.1(4) 98_556 41_545 ?
Dy1 O1 Dy1 115.1(4) 98_556 . ?
Dy1 O1 Dy1 115.1(4) 41_545 . ?
C1 O2 Dy1 138.8(16) . . ?
C4 C6 C6 153.9(12) 145 66 ?
C4 C6 C4 69.2(19) 145 66 ?
C6 C6 C4 136.9(9) 66 66 ?
C4 C6 C6 173(2) 145 55 ?
C6 C6 C6 18.8(11) 66 55 ?
C4 C6 C6 118.1(15) 66 55 ?
C4 C6 C3 51.9(12) 145 145 ?
C6 C6 C3 102.0(9) 66 145 ?
C4 C6 C3 121.1(14) 66 145 ?
C6 C6 C3 120.8(15) 55 145 ?
C4 C6 C3 107.0(15) 145 66 ?
C6 C6 C3 99.1(7) 66 66 ?
C4 C6 C3 37.9(9) 66 66 ?
C6 C6 C3 80.2(12) 55 66 ?
C3 C6 C3 158.9(15) 145 66 ?
C5 C3 C4 96(2) 66 . ?
C5 C3 C2 90.7(19) 66 . ?
C4 C3 C2 173.3(18) . . ?
C5 C3 C6 147(3) 66 55 ?
C4 C3 C6 51.2(10) . 55 ?
C2 C3 C6 122.1(16) . 55 ?
C5 C3 C6 144(2) 66 66 ?
C4 C3 C6 48.3(10) . 66 ?
C2 C3 C6 125.0(14) . 66 ?
C6 C3 C6 2.9(3) 55 66 ?
C3 C5 C4 56.5(18) 66 66 ?
C3 C5 C2 64(2) 66 . ?
C4 C5 C2 120.6(15) 66 . ?
C6 C4 C3 76.8(14) 55 . ?
C6 C4 C5 104.3(18) 55 66 ?
C3 C4 C5 27.4(14) . 66 ?
C6 C4 C6 17.0(10) 55 66 ?
C3 C4 C6 93.8(14) . 66 ?
C5 C4 C6 121.2(16) 66 66 ?
C6 C4 C4 63.9(12) 55 114 ?
C3 C4 C4 140.7(11) . 114 ?
C5 C4 C4 168.2(10) 66 114 ?
C6 C4 C4 46.9(9) 66 114 ?
O2 C1 O2 126(2) . 66 ?
O2 C1 C2 117.2(12) . . ?
O2 C1 C2 117.2(12) 66 . ?
C3 C2 C3 91.9(17) 66 . ?
C3 C2 C5 25.3(11) 66 . ?
C3 C2 C5 117.2(14) . . ?
C3 C2 C5 117.2(14) 66 66 ?
C3 C2 C5 25.3(11) . 66 ?
C5 C2 C5 142.5(18) . 66 ?
C3 C2 C1 134.0(9) 66 . ?
C3 C2 C1 134.0(9) . . ?
C5 C2 C1 108.8(9) . . ?
C5 C2 C1 108.8(9) 66 . ?

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
O1 Dy1 O1 Dy1 12.3(10) 99_556 . . 98_556 ?
O1 Dy1 O1 Dy1 68.7(7) 100_556 . . 98_556 ?
O1 Dy1 O1 Dy1 125.0(5) 2 . . 98_556 ?
O2 Dy1 O1 Dy1 -153.0(9) 99_556 . . 98_556 ?
O2 Dy1 O1 Dy1 147.0(8) 130 . . 98_556 ?
O2 Dy1 O1 Dy1 -69.6(7) 38_545 . . 98_556 ?
O2 Dy1 O1 Dy1 -9.6(15) . . . 98_556 ?
Dy1 Dy1 O1 Dy1 38.5(7) 137 . . 98_556 ?
Dy1 Dy1 O1 Dy1 98.8(8) 2 . . 98_556 ?
Dy1 Dy1 O1 Dy1 137.4(15) 41_545 . . 98_556 ?
O1 Dy1 O1 Dy1 -125.0(5) 99_556 . . 41_545 ?
O1 Dy1 O1 Dy1 -68.7(7) 100_556 . . 41_545 ?
O1 Dy1 O1 Dy1 -12.3(10) 2 . . 41_545 ?
O2 Dy1 O1 Dy1 69.6(7) 99_556 . . 41_545 ?
O2 Dy1 O1 Dy1 9.6(15) 130 . . 41_545 ?
O2 Dy1 O1 Dy1 153.0(9) 38_545 . . 41_545 ?
O2 Dy1 O1 Dy1 -147.0(8) . . . 41_545 ?
Dy1 Dy1 O1 Dy1 -98.8(8) 137 . . 41_545 ?
Dy1 Dy1 O1 Dy1 -137.4(15) 98_556 . . 41_545 ?
Dy1 Dy1 O1 Dy1 -38.5(7) 2 . . 41_545 ?
O1 Dy1 O2 C1 32.8(3) 99_556 . . . ?
O1 Dy1 O2 C1 -32.8(3) 100_556 . . . ?
O1 Dy1 O2 C1 -52.8(9) 2 . . . ?
O1 Dy1 O2 C1 52.8(9) . . . . ?
O2 Dy1 O2 C1 180.0 99_556 . . . ?
O2 Dy1 O2 C1 -111.7(5) 130 . . . ?
O2 Dy1 O2 C1 111.7(5) 38_545 . . . ?
Dy1 Dy1 O2 C1 0.000(1) 137 . . . ?
Dy1 Dy1 O2 C1 47.47(13) 98_556 . . . ?
Dy1 Dy1 O2 C1 -47.47(14) 2 . . . ?
Dy1 Dy1 O2 C1 0.000(4) 41_545 . . . ?
C5 C3 C4 C6 180.000(2) 66 . . 55 ?
C2 C3 C4 C6 0.000(13) . . . 55 ?
C6 C3 C4 C6 0.000(1) 66 . . 55 ?
C2 C3 C4 C5 180.000(15) . . . 66 ?
C6 C3 C4 C5 180.000(3) 55 . . 66 ?
C6 C3 C4 C5 180.000(3) 66 . . 66 ?
C5 C3 C4 C6 180.000(2) 66 . . 66 ?
C2 C3 C4 C6 0.000(13) . . . 66 ?
C6 C3 C4 C6 0.000(1) 55 . . 66 ?
C5 C3 C4 C4 180.000(2) 66 . . 114 ?
C2 C3 C4 C4 0.000(14) . . . 114 ?
C6 C3 C4 C4 0.000(1) 55 . . 114 ?
C6 C3 C4 C4 0.0 66 . . 114 ?
Dy1 O2 C1 O2 0.000(3) . . . 66 ?
Dy1 O2 C1 C2 180.000(3) . . . . ?
C5 C3 C2 C3 180.000(3) 66 . . 66 ?
C4 C3 C2 C3 0.000(7) . . . 66 ?
C6 C3 C2 C3 0.0 55 . . 66 ?
C6 C3 C2 C3 0.0 66 . . 66 ?
C5 C3 C2 C5 180.000(2) 66 . . . ?
C4 C3 C2 C5 0.000(7) . . . . ?
C6 C3 C2 C5 0.000(2) 55 . . . ?
C6 C3 C2 C5 0.000(2) 66 . . . ?
C4 C3 C2 C5 180.000(7) . . . 66 ?
C6 C3 C2 C5 180.000(3) 55 . . 66 ?
C6 C3 C2 C5 180.000(2) 66 . . 66 ?
C5 C3 C2 C1 0.000(2) 66 . . . ?
C4 C3 C2 C1 180.000(7) . . . . ?
C6 C3 C2 C1 180.0 55 . . . ?
C6 C3 C2 C1 180.0 66 . . . ?
C4 C5 C2 C3 0.000(4) 66 . . 66 ?
C3 C5 C2 C3 0.000(3) 66 . . . ?
C4 C5 C2 C3 0.000(2) 66 . . . ?
C3 C5 C2 C5 0.000(1) 66 . . 66 ?
C4 C5 C2 C5 0.000(2) 66 . . 66 ?
C3 C5 C2 C1 180.000(3) 66 . . . ?
C4 C5 C2 C1 180.000(1) 66 . . . ?
O2 C1 C2 C3 0.000(2) . . . 66 ?
O2 C1 C2 C3 180.000(2) 66 . . 66 ?
O2 C1 C2 C3 180.000(1) . . . . ?
O2 C1 C2 C3 0.000(2) 66 . . . ?
O2 C1 C2 C5 0.000(1) . . . . ?
O2 C1 C2 C5 180.000(1) 66 . . . ?
O2 C1 C2 C5 180.0 . . . 66 ?
O2 C1 C2 C5 0.0 66 . . 66 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        68.31
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.276
_refine_diff_density_min         -6.265
_refine_diff_density_rms         0.376
####################################################################### 
# 
# 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_lc70513_0m
_database_code_depnum_ccdc_archive 'CCDC 1840495'
_audit_update_record             
;
2018-04-28 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Dy-ABDC
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H24 Dy3 N6 O16'
_chemical_formula_weight         1356.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Fm-3m

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

_cell_length_a                   29.9107(6)
_cell_length_b                   29.9107(6)
_cell_length_c                   29.9107(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     26759.6(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    9865
_cell_measurement_theta_min      4.174
_cell_measurement_theta_max      68.296

_exptl_crystal_description       octahedron
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5152
_exptl_absorpt_coefficient_mu    9.052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4097
_exptl_absorpt_correction_T_max  0.5312
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'IMuS micro-focus x-ray source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43329
_diffrn_reflns_av_R_equivalents  0.1647
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         68.54
_reflns_number_total             1293
_reflns_number_gt                1120
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER APEX II'
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_reduction        'BRUKER APEX II'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1074P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1293
_refine_ls_number_parameters     41
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1606
_refine_ls_wR_factor_gt          0.1535
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_restrained_S_all      1.266
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy01 Dy 0.5000 0.5000 0.589586(19) 0.0248(3) Uani 1 8 d S . .
O1 O 0.45839(12) 0.45839(12) 0.54161(12) 0.0212(14) Uani 1 6 d S . .
O2 O 0.5000 0.5681(2) 0.6226(2) 0.078(2) Uani 1 2 d S . .
C1 C 0.5000 0.6089(3) 0.6089(3) 0.078(4) Uani 1 4 d SDU . .
C2 C 0.5000 0.6442(2) 0.6442(2) 0.118(6) Uani 1 4 d SDU . .
C3 C 0.5000 0.6329(5) 0.6886(4) 0.183(8) Uani 1 2 d SDU . .
H3 H 0.5000 0.6027 0.6974 0.220 Uiso 1 2 calc SR . .
C5 C 0.5000 0.7123(3) 0.7123(3) 0.251(13) Uani 1 4 d SDU . .
C4 C 0.5000 0.6676(5) 0.7213(5) 0.222(9) Uani 1 2 d SDU . .
H4 H 0.5000 0.6590 0.7516 0.266 Uiso 1 2 calc SR . .
N1 N 0.5000 0.7382(6) 0.7618(6) 0.239(14) Uani 1 4 d SDU . .


_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
Dy01 O2 2.265(6) 110 ?
Dy01 O2 2.265(6) 109_665 ?
Dy01 O2 2.265(6) . ?
Dy01 O2 2.265(6) 2_665 ?
Dy01 O1 2.2709(17) . ?
Dy01 O1 2.2709(17) 100_655 ?
Dy01 O1 2.2709(17) 99_565 ?
Dy01 O1 2.2709(17) 2_665 ?
Dy01 Dy01 3.7895(8) 101_666 ?
Dy01 Dy01 3.7895(8) 105_666 ?
Dy01 Dy01 3.7895(8) 9 ?
Dy01 Dy01 3.7895(8) 5 ?
O1 Dy01 2.2709(17) 105_666 ?
O1 Dy01 2.2709(17) 101_666 ?
O2 C1 1.287(9) . ?
C1 O2 1.287(9) 18_655 ?
C1 C2 1.493(13) . ?
C2 C3 1.370(13) 18_655 ?
C2 C3 1.370(13) . ?
C3 C4 1.427(13) . ?
C3 H3 0.9400 . ?
C5 C4 1.364(15) 18_655 ?
C5 C4 1.364(15) . ?
C5 N1 1.672(14) 121_666 ?
C5 N1 1.672(14) . ?
C4 H4 0.9400 . ?
N1 N1 1.00(5) 121_666 ?
N1 C5 1.672(14) 121_666 ?

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 Dy01 O2 128.2(4) 110 109_665 ?
O2 Dy01 O2 79.01(16) 110 . ?
O2 Dy01 O2 79.01(16) 109_665 . ?
O2 Dy01 O2 79.01(16) 110 2_665 ?
O2 Dy01 O2 79.01(16) 109_665 2_665 ?
O2 Dy01 O2 128.2(4) . 2_665 ?
O2 Dy01 O1 140.26(10) 110 . ?
O2 Dy01 O1 77.5(2) 109_665 . ?
O2 Dy01 O1 140.26(11) . . ?
O2 Dy01 O1 77.5(2) 2_665 . ?
O2 Dy01 O1 77.5(2) 110 100_655 ?
O2 Dy01 O1 140.26(11) 109_665 100_655 ?
O2 Dy01 O1 140.26(11) . 100_655 ?
O2 Dy01 O1 77.5(2) 2_665 100_655 ?
O1 Dy01 O1 66.47(16) . 100_655 ?
O2 Dy01 O1 140.26(11) 110 99_565 ?
O2 Dy01 O1 77.5(2) 109_665 99_565 ?
O2 Dy01 O1 77.5(2) . 99_565 ?
O2 Dy01 O1 140.26(11) 2_665 99_565 ?
O1 Dy01 O1 66.47(16) . 99_565 ?
O1 Dy01 O1 101.6(3) 100_655 99_565 ?
O2 Dy01 O1 77.5(2) 110 2_665 ?
O2 Dy01 O1 140.26(11) 109_665 2_665 ?
O2 Dy01 O1 77.5(2) . 2_665 ?
O2 Dy01 O1 140.26(11) 2_665 2_665 ?
O1 Dy01 O1 101.6(3) . 2_665 ?
O1 Dy01 O1 66.47(16) 100_655 2_665 ?
O1 Dy01 O1 66.47(16) 99_565 2_665 ?
O2 Dy01 Dy01 160.9(2) 110 101_666 ?
O2 Dy01 Dy01 70.9(2) 109_665 101_666 ?
O2 Dy01 Dy01 107.98(14) . 101_666 ?
O2 Dy01 Dy01 107.98(14) 2_665 101_666 ?
O1 Dy01 Dy01 33.45(6) . 101_666 ?
O1 Dy01 Dy01 86.60(13) 100_655 101_666 ?
O1 Dy01 Dy01 33.45(6) 99_565 101_666 ?
O1 Dy01 Dy01 86.60(13) 2_665 101_666 ?
O2 Dy01 Dy01 107.98(13) 110 105_666 ?
O2 Dy01 Dy01 107.98(14) 109_665 105_666 ?
O2 Dy01 Dy01 160.9(2) . 105_666 ?
O2 Dy01 Dy01 70.9(2) 2_665 105_666 ?
O1 Dy01 Dy01 33.45(6) . 105_666 ?
O1 Dy01 Dy01 33.45(6) 100_655 105_666 ?
O1 Dy01 Dy01 86.60(13) 99_565 105_666 ?
O1 Dy01 Dy01 86.60(13) 2_665 105_666 ?
Dy01 Dy01 Dy01 60.0 101_666 105_666 ?
O2 Dy01 Dy01 107.98(14) 110 9 ?
O2 Dy01 Dy01 107.98(14) 109_665 9 ?
O2 Dy01 Dy01 70.9(2) . 9 ?
O2 Dy01 Dy01 160.9(2) 2_665 9 ?
O1 Dy01 Dy01 86.60(13) . 9 ?
O1 Dy01 Dy01 86.60(13) 100_655 9 ?
O1 Dy01 Dy01 33.45(6) 99_565 9 ?
O1 Dy01 Dy01 33.45(6) 2_665 9 ?
Dy01 Dy01 Dy01 60.0 101_666 9 ?
Dy01 Dy01 Dy01 90.0 105_666 9 ?
O2 Dy01 Dy01 70.9(2) 110 5 ?
O2 Dy01 Dy01 160.9(2) 109_665 5 ?
O2 Dy01 Dy01 107.98(14) . 5 ?
O2 Dy01 Dy01 107.98(14) 2_665 5 ?
O1 Dy01 Dy01 86.60(13) . 5 ?
O1 Dy01 Dy01 33.45(6) 100_655 5 ?
O1 Dy01 Dy01 86.60(13) 99_565 5 ?
O1 Dy01 Dy01 33.45(6) 2_665 5 ?
Dy01 Dy01 Dy01 90.0 101_666 5 ?
Dy01 Dy01 Dy01 60.0 105_666 5 ?
Dy01 Dy01 Dy01 60.0 9 5 ?
Dy01 O1 Dy01 113.10(12) . 105_666 ?
Dy01 O1 Dy01 113.10(12) . 101_666 ?
Dy01 O1 Dy01 113.10(12) 105_666 101_666 ?
C1 O2 Dy01 135.5(6) . . ?
O2 C1 O2 127.2(10) 18_655 . ?
O2 C1 C2 116.4(5) 18_655 . ?
O2 C1 C2 116.4(5) . . ?
C3 C2 C3 118.6(13) 18_655 . ?
C3 C2 C1 120.7(7) 18_655 . ?
C3 C2 C1 120.7(7) . . ?
C2 C3 C4 119.0(13) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C4 C5 C4 112.9(14) 18_655 . ?
C4 C5 N1 106.1(10) 18_655 121_666 ?
C4 C5 N1 140.9(12) . 121_666 ?
C4 C5 N1 140.9(12) 18_655 . ?
C4 C5 N1 106.1(10) . . ?
N1 C5 N1 34.8(17) 121_666 . ?
C5 C4 C3 125.2(14) . . ?
C5 C4 H4 117.4 . . ?
C3 C4 H4 117.4 . . ?
N1 N1 C5 72.6(9) 121_666 . ?
N1 N1 C5 72.6(8) 121_666 121_666 ?
C5 N1 C5 145.2(17) . 121_666 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        68.54
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.117
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.221
####################################################################### 
# 
# 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_lc61245_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1840494'
_audit_update_record             
;
2018-04-28 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Dy-BPDC
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H24 Dy3 O20'
_chemical_formula_weight         1336.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Fm-3m

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

_cell_length_a                   27.5659(2)
_cell_length_b                   27.5659(2)
_cell_length_c                   27.5659(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     20946.7(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      2.777
_cell_measurement_theta_max      66.544

_exptl_crystal_description       octahedron
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5072
_exptl_absorpt_coefficient_mu    11.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3908
_exptl_absorpt_correction_T_max  0.5436
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'IMuS micro-focus x-ray source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21680
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         66.54
_reflns_number_total             990
_reflns_number_gt                884
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER APEX II'
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_reduction        'BRUKER APEX II'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1082P)²+162.9975P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         990
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1926
_refine_ls_wR_factor_gt          0.1854
_refine_ls_goodness_of_fit_ref   1.357
_refine_ls_restrained_S_all      1.357
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.5000 0.60001(3) 0.5000 0.0189(4) Uani 1 8 d S . .
C1 C 0.5000 0.6204(4) 0.6204(4) 0.051(4) Uani 1 4 d S . .
C2 C 0.5000 0.6593(4) 0.6593(4) 0.061(5) Uani 1 4 d S . .
C3 C 0.5000 0.7069(6) 0.6472(5) 0.144(11) Uani 1 2 d S . .
H3A H 0.5000 0.7158 0.6143 0.173 Uiso 1 2 calc SR . .
C4 C 0.5000 0.7428(6) 0.6828(6) 0.156(12) Uani 1 2 d S . .
H4A H 0.5000 0.7757 0.6736 0.187 Uiso 1 2 calc SR . .
C5 C 0.5000 0.7307(4) 0.7307(4) 0.092(8) Uani 1 4 d S . .
O1 O 0.5000 0.6359(3) 0.5761(2) 0.0468(17) Uani 1 2 d S . .
O2 O 0.45415(16) 0.54585(16) 0.45415(16) 0.0099(16) Uani 1 6 d S . .
O3 O 0.3619(13) 0.6381(13) 0.6381(13) 0.29(3) Uani 1 6 d S . .


_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 2.321(6) 21_556 ?
Dy1 O1 2.321(6) 118_656 ?
Dy1 O1 2.321(6) 98_556 ?
Dy1 O1 2.321(6) . ?
Dy1 O2 2.329(2) . ?
Dy1 O2 2.329(2) 100_655 ?
Dy1 O2 2.329(2) 98_556 ?
Dy1 O2 2.329(2) 3_656 ?
Dy1 Dy1 3.8986(11) 101_666 ?
Dy1 Dy1 3.8986(11) 105_666 ?
Dy1 Dy1 3.8986(11) 9 ?
Dy1 Dy1 3.8986(11) 5 ?
C1 O1 1.293(9) . ?
C1 O1 1.293(9) 18_655 ?
C1 C2 1.517(19) . ?
C2 C3 1.352(17) . ?
C2 C3 1.352(17) 18_655 ?
C3 C4 1.394(19) . ?
C3 H3A 0.9400 . ?
C4 C5 1.363(19) . ?
C4 H4A 0.9400 . ?
C5 C4 1.363(19) 18_655 ?
C5 C5 1.50(3) 121_666 ?
O2 Dy1 2.329(2) 101_666 ?
O2 Dy1 2.329(2) 105_666 ?

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 O1 129.5(4) 21_556 118_656 ?
O1 Dy1 O1 79.52(15) 21_556 98_556 ?
O1 Dy1 O1 79.52(15) 118_656 98_556 ?
O1 Dy1 O1 79.52(15) 21_556 . ?
O1 Dy1 O1 79.52(15) 118_656 . ?
O1 Dy1 O1 129.5(4) 98_556 . ?
O1 Dy1 O2 139.84(10) 21_556 . ?
O1 Dy1 O2 77.4(2) 118_656 . ?
O1 Dy1 O2 77.4(2) 98_556 . ?
O1 Dy1 O2 139.84(10) . . ?
O1 Dy1 O2 77.4(2) 21_556 100_655 ?
O1 Dy1 O2 139.84(10) 118_656 100_655 ?
O1 Dy1 O2 77.4(2) 98_556 100_655 ?
O1 Dy1 O2 139.84(10) . 100_655 ?
O2 Dy1 O2 65.7(2) . 100_655 ?
O1 Dy1 O2 139.84(10) 21_556 98_556 ?
O1 Dy1 O2 77.4(2) 118_656 98_556 ?
O1 Dy1 O2 139.84(10) 98_556 98_556 ?
O1 Dy1 O2 77.4(2) . 98_556 ?
O2 Dy1 O2 65.7(2) . 98_556 ?
O2 Dy1 O2 100.3(4) 100_655 98_556 ?
O1 Dy1 O2 77.4(2) 21_556 3_656 ?
O1 Dy1 O2 139.84(10) 118_656 3_656 ?
O1 Dy1 O2 139.84(10) 98_556 3_656 ?
O1 Dy1 O2 77.4(2) . 3_656 ?
O2 Dy1 O2 100.3(4) . 3_656 ?
O2 Dy1 O2 65.7(2) 100_655 3_656 ?
O2 Dy1 O2 65.7(2) 98_556 3_656 ?
O1 Dy1 Dy1 107.56(12) 21_556 101_666 ?
O1 Dy1 Dy1 107.56(13) 118_656 101_666 ?
O1 Dy1 Dy1 70.25(19) 98_556 101_666 ?
O1 Dy1 Dy1 160.25(19) . 101_666 ?
O2 Dy1 Dy1 33.17(7) . 101_666 ?
O2 Dy1 Dy1 33.17(7) 100_655 101_666 ?
O2 Dy1 Dy1 86.01(16) 98_556 101_666 ?
O2 Dy1 Dy1 86.01(16) 3_656 101_666 ?
O1 Dy1 Dy1 160.25(19) 21_556 105_666 ?
O1 Dy1 Dy1 70.25(19) 118_656 105_666 ?
O1 Dy1 Dy1 107.56(13) 98_556 105_666 ?
O1 Dy1 Dy1 107.56(13) . 105_666 ?
O2 Dy1 Dy1 33.17(7) . 105_666 ?
O2 Dy1 Dy1 86.01(16) 100_655 105_666 ?
O2 Dy1 Dy1 33.17(7) 98_556 105_666 ?
O2 Dy1 Dy1 86.01(16) 3_656 105_666 ?
Dy1 Dy1 Dy1 60.0 101_666 105_666 ?
O1 Dy1 Dy1 70.25(19) 21_556 9 ?
O1 Dy1 Dy1 160.25(19) 118_656 9 ?
O1 Dy1 Dy1 107.56(13) 98_556 9 ?
O1 Dy1 Dy1 107.56(13) . 9 ?
O2 Dy1 Dy1 86.01(16) . 9 ?
O2 Dy1 Dy1 33.17(7) 100_655 9 ?
O2 Dy1 Dy1 86.01(16) 98_556 9 ?
O2 Dy1 Dy1 33.17(7) 3_656 9 ?
Dy1 Dy1 Dy1 60.0 101_666 9 ?
Dy1 Dy1 Dy1 90.0 105_666 9 ?
O1 Dy1 Dy1 107.56(12) 21_556 5 ?
O1 Dy1 Dy1 107.56(12) 118_656 5 ?
O1 Dy1 Dy1 160.25(19) 98_556 5 ?
O1 Dy1 Dy1 70.25(19) . 5 ?
O2 Dy1 Dy1 86.01(16) . 5 ?
O2 Dy1 Dy1 86.01(16) 100_655 5 ?
O2 Dy1 Dy1 33.17(7) 98_556 5 ?
O2 Dy1 Dy1 33.17(7) 3_656 5 ?
Dy1 Dy1 Dy1 90.0 101_666 5 ?
Dy1 Dy1 Dy1 60.0 105_666 5 ?
Dy1 Dy1 Dy1 60.0 9 5 ?
O1 C1 O1 128.6(12) . 18_655 ?
O1 C1 C2 115.7(6) . . ?
O1 C1 C2 115.7(6) 18_655 . ?
C3 C2 C3 118.7(16) . 18_655 ?
C3 C2 C1 120.7(8) . . ?
C3 C2 C1 120.7(8) 18_655 . ?
C2 C3 C4 121.0(15) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 120.5(15) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C4 118.3(18) . 18_655 ?
C4 C5 C5 120.8(9) . 121_666 ?
C4 C5 C5 120.8(9) 18_655 121_666 ?
C1 O1 Dy1 135.5(7) . . ?
Dy1 O2 Dy1 113.66(15) . 101_666 ?
Dy1 O2 Dy1 113.66(15) . 105_666 ?
Dy1 O2 Dy1 113.66(15) 101_666 105_666 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        66.54
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.922
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.218
