# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1416221'
_audit_update_record             
;
2015-10-07 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H6 Cl Dy3 O9'
_chemical_formula_weight         685.01

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Im-3

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

_cell_length_a                   12.4754(6)
_cell_length_b                   12.4754(6)
_cell_length_c                   12.4754(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1941.62(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2392
_exptl_absorpt_coefficient_mu    23.150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0505
_exptl_absorpt_correction_T_max  0.1288
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex \/cò DUO'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8032
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0088
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         27.46
_reflns_number_total             426
_reflns_number_gt                419
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0506P)²+159.4010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         426
_refine_ls_number_parameters     34
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1010
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      1.004
_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
Cl1 Cl 0.5000 0.700(2) 0.5000 0.151(9) Uani 0.67 4 d SPDU . .
C1 C 0.7500 0.7500 0.7500 0.015(3) Uani 1 6 d S . .
O3 O 0.5000 0.6675(9) 0.8929(9) 0.035(2) Uani 1 2 d S . .
H3A H 0.5000 0.6251 0.8396 0.043 Uiso 1 2 d SR . .
O2 O 0.5000 0.8929(9) 0.6673(9) 0.035(2) Uani 1 2 d S . .
H2A H 0.5000 0.8396 0.6249 0.042 Uiso 1 2 d SR . .
Dy1 Dy 0.5000 0.84592(6) 0.84593(6) 0.0277(3) Uani 1 2 d SD . .
O1 O 0.6777(11) 0.7501(10) 0.8222(11) 0.024(3) Uani 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.274(13) 41_666 ?
C1 O1 1.274(13) 9 ?
C1 O1 1.274(13) 37_666 ?
C1 O1 1.274(13) 5 ?
C1 O1 1.274(13) . ?
C1 O1 1.274(13) 45_666 ?
O3 Dy1 2.302(11) . ?
O3 Dy1 2.347(7) 45_666 ?
O3 Dy1 2.347(7) 46_465 ?
O2 Dy1 2.304(11) . ?
O2 Dy1 2.347(7) 41_666 ?
O2 Dy1 2.347(7) 18_466 ?
Dy1 O2 2.347(7) 45_666 ?
Dy1 O2 2.347(7) 46_465 ?
Dy1 O3 2.347(7) 41_666 ?
Dy1 O3 2.347(7) 18_466 ?
Dy1 O1 2.536(13) 28_655 ?
Dy1 O1 2.536(13) . ?
Dy1 O1 2.539(13) 18_466 ?
Dy1 O1 2.539(13) 41_666 ?
Dy1 Dy1 3.6218(2) 18_466 ?
Dy1 Dy1 3.6218(2) 41_666 ?
O1 O1 1.274(13) 41_666 ?
O1 O1 1.274(13) 45_666 ?
O1 Dy1 2.539(13) 45_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 C1 O1 60.000(3) 41_666 9 ?
O1 C1 O1 120.000(1) 41_666 37_666 ?
O1 C1 O1 60.000(1) 9 37_666 ?
O1 C1 O1 180.0(12) 41_666 5 ?
O1 C1 O1 120.000(3) 9 5 ?
O1 C1 O1 60.000(3) 37_666 5 ?
O1 C1 O1 60.000(1) 41_666 . ?
O1 C1 O1 120.000(1) 9 . ?
O1 C1 O1 180.000(4) 37_666 . ?
O1 C1 O1 120.000(1) 5 . ?
O1 C1 O1 120.000(4) 41_666 45_666 ?
O1 C1 O1 180.000(4) 9 45_666 ?
O1 C1 O1 120.000(3) 37_666 45_666 ?
O1 C1 O1 60.000(3) 5 45_666 ?
O1 C1 O1 60.000(3) . 45_666 ?
Dy1 O3 Dy1 102.3(3) . 45_666 ?
Dy1 O3 Dy1 102.3(3) . 46_465 ?
Dy1 O3 Dy1 110.0(5) 45_666 46_465 ?
Dy1 O2 Dy1 102.3(3) . 41_666 ?
Dy1 O2 Dy1 102.3(3) . 18_466 ?
Dy1 O2 Dy1 110.0(5) 41_666 18_466 ?
O3 Dy1 O2 119.5(4) . . ?
O3 Dy1 O2 73.9(4) . 45_666 ?
O2 Dy1 O2 144.09(17) . 45_666 ?
O3 Dy1 O2 73.9(4) . 46_465 ?
O2 Dy1 O2 144.09(17) . 46_465 ?
O2 Dy1 O2 69.4(5) 45_666 46_465 ?
O3 Dy1 O3 144.11(17) . 41_666 ?
O2 Dy1 O3 73.9(4) . 41_666 ?
O2 Dy1 O3 78.0(4) 45_666 41_666 ?
O2 Dy1 O3 116.1(4) 46_465 41_666 ?
O3 Dy1 O3 144.11(17) . 18_466 ?
O2 Dy1 O3 73.9(4) . 18_466 ?
O2 Dy1 O3 116.1(4) 45_666 18_466 ?
O2 Dy1 O3 78.0(4) 46_465 18_466 ?
O3 Dy1 O3 69.4(5) 41_666 18_466 ?
O3 Dy1 O1 64.8(3) . 28_655 ?
O2 Dy1 O1 90.4(3) . 28_655 ?
O2 Dy1 O1 124.1(4) 45_666 28_655 ?
O2 Dy1 O1 64.2(4) 46_465 28_655 ?
O3 Dy1 O1 151.1(4) 41_666 28_655 ?
O3 Dy1 O1 83.1(4) 18_466 28_655 ?
O3 Dy1 O1 64.8(3) . . ?
O2 Dy1 O1 90.4(3) . . ?
O2 Dy1 O1 64.2(4) 45_666 . ?
O2 Dy1 O1 124.1(4) 46_465 . ?
O3 Dy1 O1 83.1(4) 41_666 . ?
O3 Dy1 O1 151.1(4) 18_466 . ?
O1 Dy1 O1 121.9(6) 28_655 . ?
O3 Dy1 O1 90.4(3) . 18_466 ?
O2 Dy1 O1 64.7(3) . 18_466 ?
O2 Dy1 O1 151.2(4) 45_666 18_466 ?
O2 Dy1 O1 83.1(4) 46_465 18_466 ?
O3 Dy1 O1 124.0(4) 41_666 18_466 ?
O3 Dy1 O1 64.1(4) 18_466 18_466 ?
O1 Dy1 O1 29.1(4) 28_655 18_466 ?
O1 Dy1 O1 130.85(14) . 18_466 ?
O3 Dy1 O1 90.4(3) . 41_666 ?
O2 Dy1 O1 64.7(3) . 41_666 ?
O2 Dy1 O1 83.1(4) 45_666 41_666 ?
O2 Dy1 O1 151.2(4) 46_465 41_666 ?
O3 Dy1 O1 64.1(4) 41_666 41_666 ?
O3 Dy1 O1 124.0(4) 18_466 41_666 ?
O1 Dy1 O1 130.85(14) 28_655 41_666 ?
O1 Dy1 O1 29.1(4) . 41_666 ?
O1 Dy1 O1 121.8(6) 18_466 41_666 ?
O3 Dy1 Dy1 133.0(2) . 18_466 ?
O2 Dy1 Dy1 39.28(16) . 18_466 ?
O2 Dy1 Dy1 151.7(3) 45_666 18_466 ?
O2 Dy1 Dy1 106.0(2) 46_465 18_466 ?
O3 Dy1 Dy1 79.7(2) 41_666 18_466 ?
O3 Dy1 Dy1 38.4(3) 18_466 18_466 ?
O1 Dy1 Dy1 73.1(3) 28_655 18_466 ?
O1 Dy1 Dy1 129.6(3) . 18_466 ?
O1 Dy1 Dy1 44.4(3) 18_466 18_466 ?
O1 Dy1 Dy1 102.3(3) 41_666 18_466 ?
O3 Dy1 Dy1 133.0(2) . 41_666 ?
O2 Dy1 Dy1 39.28(16) . 41_666 ?
O2 Dy1 Dy1 106.0(2) 45_666 41_666 ?
O2 Dy1 Dy1 151.7(3) 46_465 41_666 ?
O3 Dy1 Dy1 38.4(3) 41_666 41_666 ?
O3 Dy1 Dy1 79.7(3) 18_466 41_666 ?
O1 Dy1 Dy1 129.6(3) 28_655 41_666 ?
O1 Dy1 Dy1 73.1(3) . 41_666 ?
O1 Dy1 Dy1 102.3(3) 18_466 41_666 ?
O1 Dy1 Dy1 44.4(3) 41_666 41_666 ?
Dy1 Dy1 Dy1 64.10(3) 18_466 41_666 ?
O1 O1 C1 60.000(2) 41_666 . ?
O1 O1 O1 120.000(8) 41_666 45_666 ?
C1 O1 O1 60.000(2) . 45_666 ?
O1 O1 Dy1 75.6(9) 41_666 . ?
C1 O1 Dy1 134.6(9) . . ?
O1 O1 Dy1 162.0(10) 45_666 . ?
O1 O1 Dy1 162.2(11) 41_666 45_666 ?
C1 O1 Dy1 134.3(9) . 45_666 ?
O1 O1 Dy1 75.3(9) 45_666 45_666 ?
Dy1 O1 Dy1 91.1(4) . 45_666 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         3.028
_refine_diff_density_min         -2.256
_refine_diff_density_rms         0.365
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1416222'
_audit_update_record             
;
2015-10-07 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H6 Cl Er3 O9'
_chemical_formula_weight         699.29

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'
Cl Cl 0.1484 0.1585 '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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Im-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+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-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+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'

_cell_length_a                   12.4127(4)
_cell_length_b                   12.4127(4)
_cell_length_c                   12.4127(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1912.49(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2440
_exptl_absorpt_coefficient_mu    26.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2595
_exptl_absorpt_correction_T_max  0.3521
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex \/cò DUO'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1614
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         27.49
_reflns_number_total             252
_reflns_number_gt                222
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0631P)²+204.7663P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         252
_refine_ls_number_parameters     21
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1313
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.102
_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
O1 O 0.1773(13) 0.3227(13) 0.2500 0.028(5) Uani 0.50 2 d SP . .
C1 C 0.2500 0.2500 0.2500 0.019(7) Uani 1 12 d S . .
O2 O 0.1067(12) 0.5000 0.3320(10) 0.036(3) Uani 1 2 d S . .
H2A H 0.1687 0.5000 0.3809 0.043 Uiso 1 2 calc SR . .
Er1 Er 0.15359(8) 0.5000 0.15359(8) 0.0303(5) Uani 1 4 d SD . .
Cl1 Cl 0.290(4) 0.5000 0.5000 0.352(17) Uani 0.67 8 d SPDU . .


_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
O1 O1 1.28(2) 81 ?
O1 C1 1.28(2) . ?
O1 O1 1.28(2) 77 ?
O1 Er1 2.522(16) 81 ?
O1 Er1 2.522(16) . ?
C1 O1 1.28(2) 81 ?
C1 O1 1.28(2) 77 ?
C1 O1 1.28(2) 5 ?
C1 O1 1.28(2) 9 ?
C1 O1 1.28(2) 73 ?
O2 Er1 2.290(13) . ?
O2 Er1 2.328(8) 81 ?
O2 Er1 2.328(8) 34 ?
Er1 O2 2.290(13) 22_565 ?
Er1 O2 2.328(8) 38 ?
Er1 O2 2.328(8) 77 ?
Er1 O2 2.328(8) 37_455 ?
Er1 O2 2.328(8) 78_554 ?
Er1 O1 2.522(16) 51_565 ?
Er1 O1 2.522(16) 32 ?
Er1 O1 2.522(16) 77 ?
Er1 Er1 3.6052(3) 34 ?
Er1 Er1 3.6052(3) 81 ?

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 O1 C1 60.0 81 . ?
O1 O1 O1 120.000(5) 81 77 ?
C1 O1 O1 60.000(1) . 77 ?
O1 O1 Er1 75.3(4) 81 81 ?
C1 O1 Er1 134.4(4) . 81 ?
O1 O1 Er1 162.3(3) 77 81 ?
O1 O1 Er1 162.3(3) 81 . ?
C1 O1 Er1 134.4(4) . . ?
O1 O1 Er1 75.3(4) 77 . ?
Er1 O1 Er1 91.2(7) 81 . ?
O1 C1 O1 120.000(1) 81 77 ?
O1 C1 O1 60.000(1) 81 . ?
O1 C1 O1 60.000(1) 77 . ?
O1 C1 O1 60.000(1) 81 5 ?
O1 C1 O1 180(2) 77 5 ?
O1 C1 O1 120.000(2) . 5 ?
O1 C1 O1 180.000(3) 81 9 ?
O1 C1 O1 60.000(2) 77 9 ?
O1 C1 O1 120.000(2) . 9 ?
O1 C1 O1 120.000(2) 5 9 ?
O1 C1 O1 120.000(1) 81 73 ?
O1 C1 O1 120.000(2) 77 73 ?
O1 C1 O1 180.000(3) . 73 ?
O1 C1 O1 60.000(1) 5 73 ?
O1 C1 O1 60.000(1) 9 73 ?
Er1 O2 Er1 102.6(4) . 81 ?
Er1 O2 Er1 102.6(4) . 34 ?
Er1 O2 Er1 109.9(6) 81 34 ?
O2 Er1 O2 119.4(7) . 22_565 ?
O2 Er1 O2 73.6(5) . 38 ?
O2 Er1 O2 144.2(2) 22_565 38 ?
O2 Er1 O2 144.2(2) . 77 ?
O2 Er1 O2 73.6(5) 22_565 77 ?
O2 Er1 O2 78.6(6) 38 77 ?
O2 Er1 O2 73.6(5) . 37_455 ?
O2 Er1 O2 144.2(2) 22_565 37_455 ?
O2 Er1 O2 69.4(6) 38 37_455 ?
O2 Er1 O2 116.7(6) 77 37_455 ?
O2 Er1 O2 144.2(2) . 78_554 ?
O2 Er1 O2 73.6(5) 22_565 78_554 ?
O2 Er1 O2 116.7(6) 38 78_554 ?
O2 Er1 O2 69.4(6) 77 78_554 ?
O2 Er1 O2 78.6(6) 37_455 78_554 ?
O2 Er1 O1 64.6(3) . 51_565 ?
O2 Er1 O1 90.4(4) 22_565 51_565 ?
O2 Er1 O1 123.7(5) 38 51_565 ?
O2 Er1 O1 151.2(4) 77 51_565 ?
O2 Er1 O1 64.1(4) 37_455 51_565 ?
O2 Er1 O1 83.3(3) 78_554 51_565 ?
O2 Er1 O1 90.4(4) . 32 ?
O2 Er1 O1 64.6(3) 22_565 32 ?
O2 Er1 O1 151.2(4) 38 32 ?
O2 Er1 O1 123.7(5) 77 32 ?
O2 Er1 O1 83.3(3) 37_455 32 ?
O2 Er1 O1 64.1(4) 78_554 32 ?
O1 Er1 O1 29.3(7) 51_565 32 ?
O2 Er1 O1 64.6(3) . . ?
O2 Er1 O1 90.4(4) 22_565 . ?
O2 Er1 O1 64.1(4) 38 . ?
O2 Er1 O1 83.3(3) 77 . ?
O2 Er1 O1 123.7(5) 37_455 . ?
O2 Er1 O1 151.2(4) 78_554 . ?
O1 Er1 O1 121.5(2) 51_565 . ?
O1 Er1 O1 130.6(2) 32 . ?
O2 Er1 O1 90.4(4) . 77 ?
O2 Er1 O1 64.6(3) 22_565 77 ?
O2 Er1 O1 83.3(3) 38 77 ?
O2 Er1 O1 64.1(4) 77 77 ?
O2 Er1 O1 151.2(4) 37_455 77 ?
O2 Er1 O1 123.7(5) 78_554 77 ?
O1 Er1 O1 130.6(2) 51_565 77 ?
O1 Er1 O1 121.5(2) 32 77 ?
O1 Er1 O1 29.3(7) . 77 ?
O2 Er1 Er1 39.07(19) . 34 ?
O2 Er1 Er1 132.9(2) 22_565 34 ?
O2 Er1 Er1 79.5(3) 38 34 ?
O2 Er1 Er1 152.3(3) 77 34 ?
O2 Er1 Er1 38.3(3) 37_455 34 ?
O2 Er1 Er1 106.5(3) 78_554 34 ?
O1 Er1 Er1 44.4(4) 51_565 34 ?
O1 Er1 Er1 73.3(3) 32 34 ?
O1 Er1 Er1 102.0(3) . 34 ?
O1 Er1 Er1 129.4(4) 77 34 ?
O2 Er1 Er1 39.07(19) . 81 ?
O2 Er1 Er1 132.9(2) 22_565 81 ?
O2 Er1 Er1 38.3(3) 38 81 ?
O2 Er1 Er1 106.5(3) 77 81 ?
O2 Er1 Er1 79.5(3) 37_455 81 ?
O2 Er1 Er1 152.3(3) 78_554 81 ?
O1 Er1 Er1 102.0(3) 51_565 81 ?
O1 Er1 Er1 129.4(4) 32 81 ?
O1 Er1 Er1 44.4(4) . 81 ?
O1 Er1 Er1 73.3(3) 77 81 ?
Er1 Er1 Er1 63.85(4) 34 81 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         3.584
_refine_diff_density_min         -3.019
_refine_diff_density_rms         0.507
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1416223'
_audit_update_record             
;
2015-10-07 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H6 Cl O9 Y3'
_chemical_formula_weight         464.24

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'
Cl Cl 0.1484 0.1585 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Im-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+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-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+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'

_cell_length_a                   12.665(9)
_cell_length_b                   12.665(9)
_cell_length_c                   12.665(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2032(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
_exptl_absorpt_coefficient_mu    17.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4787
_exptl_absorpt_correction_T_max  0.4787
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex \/cò DUO'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2253
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         26.90
_reflns_number_total             251
_reflns_number_gt                197
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1047P)²+92.6412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         251
_refine_ls_number_parameters     21
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.2061
_refine_ls_wR_factor_gt          0.1868
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.108
_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
Cl1 Cl 0.292(3) 0.5000 0.5000 0.305(15) Uani 0.67 8 d SPDU . .
O1 O 0.1768(10) 0.3232(10) 0.2500 0.036(5) Uani 0.50 2 d SP . .
C1 C 0.2500 0.2500 0.2500 0.019(6) Uani 1 12 d S . .
O2 O 0.1068(8) 0.5000 0.3320(8) 0.039(3) Uani 1 2 d S . .
H2A H 0.1675 0.5000 0.3800 0.047 Uiso 1 2 calc SR . .
Y1 Y 0.15390(13) 0.5000 0.15390(13) 0.0327(8) Uani 1 4 d SD . .


_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
O1 O1 1.311(18) 77 ?
O1 C1 1.311(18) . ?
O1 O1 1.311(17) 81 ?
O1 Y1 2.565(12) . ?
O1 Y1 2.565(12) 81 ?
C1 O1 1.311(18) 9 ?
C1 O1 1.311(18) 77 ?
C1 O1 1.311(18) 73 ?
C1 O1 1.311(18) 5 ?
C1 O1 1.311(18) 81 ?
O2 Y1 2.333(10) . ?
O2 Y1 2.379(6) 81 ?
O2 Y1 2.379(6) 34 ?
Y1 O2 2.333(10) 22_565 ?
Y1 O2 2.379(6) 77 ?
Y1 O2 2.379(6) 38 ?
Y1 O2 2.379(6) 78_554 ?
Y1 O2 2.379(6) 37_455 ?
Y1 O1 2.565(12) 51_565 ?
Y1 O1 2.565(12) 32 ?
Y1 O1 2.565(12) 77 ?
Y1 Y1 3.678(3) 78_554 ?
Y1 Y1 3.678(3) 77 ?

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 O1 C1 60.000(1) 77 . ?
O1 O1 O1 120.000(2) 77 81 ?
C1 O1 O1 60.000(1) . 81 ?
O1 O1 Y1 75.2(3) 77 . ?
C1 O1 Y1 134.2(3) . . ?
O1 O1 Y1 162.3(2) 81 . ?
O1 O1 Y1 162.3(2) 77 81 ?
C1 O1 Y1 134.2(3) . 81 ?
O1 O1 Y1 75.2(3) 81 81 ?
Y1 O1 Y1 91.6(6) . 81 ?
O1 C1 O1 60.0 9 77 ?
O1 C1 O1 60.000(1) 9 73 ?
O1 C1 O1 120.000(1) 77 73 ?
O1 C1 O1 120.000(1) 9 . ?
O1 C1 O1 60.000(1) 77 . ?
O1 C1 O1 180.000(3) 73 . ?
O1 C1 O1 120.000(1) 9 5 ?
O1 C1 O1 180.0(8) 77 5 ?
O1 C1 O1 60.000(1) 73 5 ?
O1 C1 O1 120.000(1) . 5 ?
O1 C1 O1 180.000(3) 9 81 ?
O1 C1 O1 120.000(1) 77 81 ?
O1 C1 O1 120.000(1) 73 81 ?
O1 C1 O1 60.000(2) . 81 ?
O1 C1 O1 60.000(2) 5 81 ?
Y1 O2 Y1 102.6(3) . 81 ?
Y1 O2 Y1 102.6(3) . 34 ?
Y1 O2 Y1 110.0(4) 81 34 ?
O2 Y1 O2 119.6(5) 22_565 . ?
O2 Y1 O2 73.6(4) 22_565 77 ?
O2 Y1 O2 144.21(15) . 77 ?
O2 Y1 O2 144.21(15) 22_565 38 ?
O2 Y1 O2 73.6(4) . 38 ?
O2 Y1 O2 78.4(5) 77 38 ?
O2 Y1 O2 73.6(4) 22_565 78_554 ?
O2 Y1 O2 144.21(15) . 78_554 ?
O2 Y1 O2 69.3(4) 77 78_554 ?
O2 Y1 O2 116.5(5) 38 78_554 ?
O2 Y1 O2 144.21(15) 22_565 37_455 ?
O2 Y1 O2 73.6(4) . 37_455 ?
O2 Y1 O2 116.5(5) 77 37_455 ?
O2 Y1 O2 69.3(4) 38 37_455 ?
O2 Y1 O2 78.4(5) 78_554 37_455 ?
O2 Y1 O1 90.7(3) 22_565 51_565 ?
O2 Y1 O1 64.5(2) . 51_565 ?
O2 Y1 O1 151.2(3) 77 51_565 ?
O2 Y1 O1 123.6(4) 38 51_565 ?
O2 Y1 O1 83.3(3) 78_554 51_565 ?
O2 Y1 O1 63.9(3) 37_455 51_565 ?
O2 Y1 O1 90.7(3) 22_565 . ?
O2 Y1 O1 64.5(2) . . ?
O2 Y1 O1 83.3(3) 77 . ?
O2 Y1 O1 63.9(3) 38 . ?
O2 Y1 O1 151.2(3) 78_554 . ?
O2 Y1 O1 123.6(4) 37_455 . ?
O1 Y1 O1 121.61(17) 51_565 . ?
O2 Y1 O1 64.5(2) 22_565 32 ?
O2 Y1 O1 90.7(3) . 32 ?
O2 Y1 O1 123.6(4) 77 32 ?
O2 Y1 O1 151.2(3) 38 32 ?
O2 Y1 O1 63.9(3) 78_554 32 ?
O2 Y1 O1 83.3(3) 37_455 32 ?
O1 Y1 O1 29.6(5) 51_565 32 ?
O1 Y1 O1 130.9(2) . 32 ?
O2 Y1 O1 64.5(2) 22_565 77 ?
O2 Y1 O1 90.7(3) . 77 ?
O2 Y1 O1 63.9(3) 77 77 ?
O2 Y1 O1 83.3(3) 38 77 ?
O2 Y1 O1 123.6(4) 78_554 77 ?
O2 Y1 O1 151.2(3) 37_455 77 ?
O1 Y1 O1 130.9(2) 51_565 77 ?
O1 Y1 O1 29.6(5) . 77 ?
O1 Y1 O1 121.61(17) 32 77 ?
O2 Y1 Y1 39.16(14) 22_565 78_554 ?
O2 Y1 Y1 132.97(19) . 78_554 ?
O2 Y1 Y1 79.5(2) 77 78_554 ?
O2 Y1 Y1 152.0(3) 38 78_554 ?
O2 Y1 Y1 38.3(2) 78_554 78_554 ?
O2 Y1 Y1 106.3(2) 37_455 78_554 ?
O1 Y1 Y1 73.4(3) 51_565 78_554 ?
O1 Y1 Y1 129.7(3) . 78_554 ?
O1 Y1 Y1 44.2(3) 32 78_554 ?
O1 Y1 Y1 102.0(2) 77 78_554 ?
O2 Y1 Y1 39.16(14) 22_565 77 ?
O2 Y1 Y1 132.97(19) . 77 ?
O2 Y1 Y1 38.3(2) 77 77 ?
O2 Y1 Y1 106.3(2) 38 77 ?
O2 Y1 Y1 79.5(2) 78_554 77 ?
O2 Y1 Y1 152.0(3) 37_455 77 ?
O1 Y1 Y1 129.7(3) 51_565 77 ?
O1 Y1 Y1 73.4(3) . 77 ?
O1 Y1 Y1 102.0(2) 32 77 ?
O1 Y1 Y1 44.2(3) 77 77 ?
Y1 Y1 Y1 64.01(7) 78_554 77 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.90
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.923
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.317
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-c
_database_code_depnum_ccdc_archive 'CCDC 1416224'
_audit_update_record             
;
2015-10-07 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl Dy3 O4'
_chemical_formula_weight         586.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.64(3)
_cell_length_b                   16.64(3)
_cell_length_c                   10.217(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2451(8)
_cell_formula_units_Z            18
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    7.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4446
_exptl_absorpt_coefficient_mu    41.134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1916
_exptl_absorpt_correction_T_max  0.3717
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex \/cò DUO'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3945
_diffrn_reflns_av_R_equivalents  0.1268
_diffrn_reflns_av_sigmaI/netI    0.1479
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         24.83
_reflns_number_total             894
_reflns_number_gt                313
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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         894
_refine_ls_number_parameters     81
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.2356
_refine_ls_R_factor_gt           0.0927
_refine_ls_wR_factor_ref         0.3476
_refine_ls_wR_factor_gt          0.2245
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_restrained_S_all      0.935
_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
O1 O 0.826(3) 0.028(2) 0.6368(19) 0.104(18) Uani 1 1 d DU . .
O2 O 0.733(4) 0.098(3) 0.476(3) 0.107(19) Uani 1 1 d D . .
O3 O 0.691(4) 0.159(4) 0.694(5) 0.098(17) Uani 1 1 d U . .
O4 O 0.636(3) -0.096(3) 0.528(4) 0.075(14) Uani 1 1 d . . .
Dy1 Dy 0.6790(3) 0.0125(3) 0.6669(3) 0.0713(15) Uani 1 1 d D . .
Dy2 Dy 0.8850(2) 0.1153(2) 0.4611(4) 0.0704(15) Uani 1 1 d D . .
Dy3 Dy 0.9080(3) 0.0920(3) 0.8161(4) 0.0896(18) Uani 1 1 d D . .
Cl1 Cl 0.6667 0.8333 0.8333 0.13(3) Uani 0.50 2 d SP . .
Cl2 Cl 0.0000 0.0000 0.5000 0.07(2) Uani 0.50 6 d SP . .
Cl4 Cl 0.934(4) 0.057(4) 1.052(5) 0.138(15) Uani 0.50 1 d PU . .
Cl3 Cl 1.0000 0.0000 1.0000 0.138(15) Uani 1 6 d SU . .


_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
O1 Dy2 2.206(19) . ?
O1 Dy3 2.215(19) . ?
O1 Dy2 2.31(4) 12_546 ?
O1 Dy1 2.34(5) . ?
O2 Dy1 2.16(5) 9_654 ?
O2 Dy3 2.24(5) 13_656 ?
O2 Dy1 2.31(2) . ?
O2 Dy2 2.41(6) . ?
O3 Dy3 2.21(5) 13_656 ?
O3 Dy2 2.25(5) 13_656 ?
O3 Dy2 2.27(6) 5_545 ?
O3 Dy1 2.36(6) . ?
O4 Dy1 2.13(4) . ?
O4 Dy3 2.27(5) 9_654 ?
O4 Dy1 2.33(4) 9_654 ?
O4 Dy2 2.40(5) 12_546 ?
Dy1 O2 2.16(5) 5_545 ?
Dy1 O4 2.33(4) 5_545 ?
Dy1 Dy2 3.419(7) 12_546 ?
Dy1 Dy2 3.419(7) 5_545 ?
Dy1 Dy1 3.424(6) 5_545 ?
Dy1 Dy1 3.424(6) 9_654 ?
Dy1 Dy2 3.630(7) 13_656 ?
Dy1 Dy2 3.639(7) . ?
Dy2 O3 2.25(5) 13_656 ?
Dy2 O3 2.27(6) 9_654 ?
Dy2 O1 2.31(4) 11_666 ?
Dy2 O4 2.40(5) 11_666 ?
Dy2 Dy2 3.413(7) 11_666 ?
Dy2 Dy2 3.413(7) 12_546 ?
Dy2 Dy1 3.418(7) 11_666 ?
Dy2 Dy1 3.419(7) 9_654 ?
Dy2 Dy1 3.630(7) 13_656 ?
Dy3 O3 2.21(5) 13_656 ?
Dy3 O2 2.24(5) 13_656 ?
Dy3 O4 2.27(5) 5_545 ?
Dy3 Cl4 2.64(6) 11_667 ?
Dy3 Cl4 2.76(6) 12_547 ?
Dy3 Dy1 3.681(8) 13_656 ?
Dy3 Dy2 3.682(8) 13_656 ?
Cl4 Cl3 1.85(6) . ?
Cl4 Cl4 2.07(7) 12_547 ?
Cl4 Cl4 2.07(7) 11_667 ?
Cl4 Dy3 2.64(6) 12_547 ?
Cl4 Dy3 2.76(6) 11_667 ?
Cl3 Cl4 1.85(6) 3_765 ?
Cl3 Cl4 1.85(6) 11_667 ?
Cl3 Cl4 1.85(6) 12_547 ?
Cl3 Cl4 1.85(6) 2_645 ?
Cl3 Cl4 1.85(6) 10_757 ?

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
Dy2 O1 Dy3 113.1(11) . . ?
Dy2 O1 Dy2 98.2(12) . 12_546 ?
Dy3 O1 Dy2 133(2) . 12_546 ?
Dy2 O1 Dy1 106.3(18) . . ?
Dy3 O1 Dy1 107.8(18) . . ?
Dy2 O1 Dy1 94.6(10) 12_546 . ?
Dy1 O2 Dy3 141(2) 9_654 13_656 ?
Dy1 O2 Dy1 99.9(15) 9_654 . ?
Dy3 O2 Dy1 107.9(16) 13_656 . ?
Dy1 O2 Dy2 96.6(19) 9_654 . ?
Dy3 O2 Dy2 104.5(19) 13_656 . ?
Dy1 O2 Dy2 100.9(18) . . ?
Dy3 O3 Dy2 112(2) 13_656 13_656 ?
Dy3 O3 Dy2 136(3) 13_656 5_545 ?
Dy2 O3 Dy2 98.1(19) 13_656 5_545 ?
Dy3 O3 Dy1 107(2) 13_656 . ?
Dy2 O3 Dy1 104(2) 13_656 . ?
Dy2 O3 Dy1 95(2) 5_545 . ?
Dy1 O4 Dy3 141(2) . 9_654 ?
Dy1 O4 Dy1 100.3(19) . 9_654 ?
Dy3 O4 Dy1 106.1(15) 9_654 9_654 ?
Dy1 O4 Dy2 98.1(16) . 12_546 ?
Dy3 O4 Dy2 104.0(18) 9_654 12_546 ?
Dy1 O4 Dy2 100.3(17) 9_654 12_546 ?
O4 Dy1 O2 107.1(17) . 5_545 ?
O4 Dy1 O2 79.7(18) . . ?
O2 Dy1 O2 141.2(6) 5_545 . ?
O4 Dy1 O4 140.9(10) . 5_545 ?
O2 Dy1 O4 78.4(12) 5_545 5_545 ?
O2 Dy1 O4 120.7(18) . 5_545 ?
O4 Dy1 O1 84.0(15) . . ?
O2 Dy1 O1 141.7(10) 5_545 . ?
O2 Dy1 O1 76.1(16) . . ?
O4 Dy1 O1 71.1(12) 5_545 . ?
O4 Dy1 O3 141.1(17) . . ?
O2 Dy1 O3 84(2) 5_545 . ?
O2 Dy1 O3 70.0(18) . . ?
O4 Dy1 O3 77.4(18) 5_545 . ?
O1 Dy1 O3 110.8(17) . . ?
O4 Dy1 Dy2 43.9(12) . 12_546 ?
O2 Dy1 Dy2 127.4(16) 5_545 12_546 ?
O2 Dy1 Dy2 84.5(14) . 12_546 ?
O4 Dy1 Dy2 101.3(11) 5_545 12_546 ?
O1 Dy1 Dy2 42.3(9) . 12_546 ?
O3 Dy1 Dy2 148.3(14) . 12_546 ?
O4 Dy1 Dy2 127.8(12) . 5_545 ?
O2 Dy1 Dy2 44.4(16) 5_545 5_545 ?
O2 Dy1 Dy2 100.6(14) . 5_545 ?
O4 Dy1 Dy2 83.9(11) 5_545 5_545 ?
O1 Dy1 Dy2 147.5(9) . 5_545 ?
O3 Dy1 Dy2 41.4(14) . 5_545 ?
Dy2 Dy1 Dy2 169.7(2) 12_546 5_545 ?
O4 Dy1 Dy1 129.4(13) . 5_545 ?
O2 Dy1 Dy1 41.6(6) 5_545 5_545 ?
O2 Dy1 Dy1 150.9(12) . 5_545 ?
O4 Dy1 Dy1 37.6(11) 5_545 5_545 ?
O1 Dy1 Dy1 103.0(4) . 5_545 ?
O3 Dy1 Dy1 83.7(12) . 5_545 ?
Dy2 Dy1 Dy1 114.81(16) 12_546 5_545 ?
Dy2 Dy1 Dy1 64.24(13) 5_545 5_545 ?
O4 Dy1 Dy1 42.0(12) . 9_654 ?
O2 Dy1 Dy1 129.9(6) 5_545 9_654 ?
O2 Dy1 Dy1 38.5(11) . 9_654 ?
O4 Dy1 Dy1 151.7(11) 5_545 9_654 ?
O1 Dy1 Dy1 83.0(5) . 9_654 ?
O3 Dy1 Dy1 102.2(12) . 9_654 ?
Dy2 Dy1 Dy1 64.08(13) 12_546 9_654 ?
Dy2 Dy1 Dy1 114.81(16) 5_545 9_654 ?
Dy1 Dy1 Dy1 169.6(2) 5_545 9_654 ?
O4 Dy1 Dy2 171.4(13) . 13_656 ?
O2 Dy1 Dy2 81.4(13) 5_545 13_656 ?
O2 Dy1 Dy2 93.1(12) . 13_656 ?
O4 Dy1 Dy2 40.5(11) 5_545 13_656 ?
O1 Dy1 Dy2 89.8(8) . 13_656 ?
O3 Dy1 Dy2 37.0(13) . 13_656 ?
Dy2 Dy1 Dy2 131.30(13) 12_546 13_656 ?
Dy2 Dy1 Dy2 57.83(12) 5_545 13_656 ?
Dy1 Dy1 Dy2 57.88(13) 5_545 13_656 ?
Dy1 Dy1 Dy2 131.31(17) 9_654 13_656 ?
O4 Dy1 Dy2 81.4(13) . . ?
O2 Dy1 Dy2 171.3(11) 5_545 . ?
O2 Dy1 Dy2 40.6(15) . . ?
O4 Dy1 Dy2 93.9(11) 5_545 . ?
O1 Dy1 Dy2 35.6(6) . . ?
O3 Dy1 Dy2 90.6(14) . . ?
Dy2 Dy1 Dy2 57.75(12) 12_546 . ?
Dy2 Dy1 Dy2 131.30(12) 5_545 . ?
Dy1 Dy1 Dy2 131.30(18) 5_545 . ?
Dy1 Dy1 Dy2 57.80(13) 9_654 . ?
Dy2 Dy1 Dy2 90.12(15) 13_656 . ?
O1 Dy2 O3 67.2(15) . 13_656 ?
O1 Dy2 O3 81.4(15) . 9_654 ?
O3 Dy2 O3 138(2) 13_656 9_654 ?
O1 Dy2 O1 138.4(19) . 11_666 ?
O3 Dy2 O1 79.5(15) 13_656 11_666 ?
O3 Dy2 O1 111.2(17) 9_654 11_666 ?
O1 Dy2 O4 115.7(17) . 11_666 ?
O3 Dy2 O4 78.2(18) 13_656 11_666 ?
O3 Dy2 O4 142.5(18) 9_654 11_666 ?
O1 Dy2 O4 78.9(16) 11_666 11_666 ?
O1 Dy2 O2 76.6(15) . . ?
O3 Dy2 O2 115.9(18) 13_656 . ?
O3 Dy2 O2 80.5(18) 9_654 . ?
O1 Dy2 O2 143.0(13) 11_666 . ?
O4 Dy2 O2 72.4(15) 11_666 . ?
O1 Dy2 Dy2 100.8(9) . 11_666 ?
O3 Dy2 Dy2 41.1(15) 13_656 11_666 ?
O3 Dy2 Dy2 128.4(14) 9_654 11_666 ?
O1 Dy2 Dy2 39.8(5) 11_666 11_666 ?
O4 Dy2 Dy2 83.1(12) 11_666 11_666 ?
O2 Dy2 Dy2 150.7(11) . 11_666 ?
O1 Dy2 Dy2 42.0(10) . 12_546 ?
O3 Dy2 Dy2 100.4(14) 13_656 12_546 ?
O3 Dy2 Dy2 40.8(13) 9_654 12_546 ?
O1 Dy2 Dy2 129.2(13) 11_666 12_546 ?
O4 Dy2 Dy2 151.5(10) 11_666 12_546 ?
O2 Dy2 Dy2 83.2(9) . 12_546 ?
Dy2 Dy2 Dy2 114.74(10) 11_666 12_546 ?
O1 Dy2 Dy1 147.6(9) . 11_666 ?
O3 Dy2 Dy1 85.4(14) 13_656 11_666 ?
O3 Dy2 Dy1 130.7(13) 9_654 11_666 ?
O1 Dy2 Dy1 43.0(13) 11_666 11_666 ?
O4 Dy2 Dy1 38.0(10) 11_666 11_666 ?
O2 Dy2 Dy1 102.2(8) . 11_666 ?
Dy2 Dy2 Dy1 64.36(14) 11_666 11_666 ?
Dy2 Dy2 Dy1 169.59(18) 12_546 11_666 ?
O1 Dy2 Dy1 85.1(8) . 9_654 ?
O3 Dy2 Dy1 148.4(14) 13_656 9_654 ?
O3 Dy2 Dy1 43.5(14) 9_654 9_654 ?
O1 Dy2 Dy1 131.9(5) 11_666 9_654 ?
O4 Dy2 Dy1 102.2(12) 11_666 9_654 ?
O2 Dy2 Dy1 38.9(11) . 9_654 ?
Dy2 Dy2 Dy1 169.58(19) 11_666 9_654 ?
Dy2 Dy2 Dy1 64.19(14) 12_546 9_654 ?
Dy1 Dy2 Dy1 114.62(17) 11_666 9_654 ?
O1 Dy2 Dy1 89.6(9) . 13_656 ?
O3 Dy2 Dy1 39.2(14) 13_656 13_656 ?
O3 Dy2 Dy1 169.8(14) 9_654 13_656 ?
O1 Dy2 Dy1 78.8(10) 11_666 13_656 ?
O4 Dy2 Dy1 39.2(11) 11_666 13_656 ?
O2 Dy2 Dy1 92.8(11) . 13_656 ?
Dy2 Dy2 Dy1 57.97(12) 11_666 13_656 ?
Dy2 Dy2 Dy1 131.2(2) 12_546 13_656 ?
Dy1 Dy2 Dy1 58.04(14) 11_666 13_656 ?
Dy1 Dy2 Dy1 131.23(15) 9_654 13_656 ?
O1 Dy2 Dy1 38.1(14) . . ?
O3 Dy2 Dy1 90.4(14) 13_656 . ?
O3 Dy2 Dy1 80.0(14) 9_654 . ?
O1 Dy2 Dy1 168.5(8) 11_666 . ?
O4 Dy2 Dy1 93.6(10) 11_666 . ?
O2 Dy2 Dy1 38.5(5) . . ?
Dy2 Dy2 Dy1 131.2(2) 11_666 . ?
Dy2 Dy2 Dy1 57.89(12) 12_546 . ?
Dy1 Dy2 Dy1 131.23(15) 11_666 . ?
Dy1 Dy2 Dy1 57.96(14) 9_654 . ?
Dy1 Dy2 Dy1 89.88(15) 13_656 . ?
O3 Dy3 O1 67.7(16) 13_656 . ?
O3 Dy3 O2 74.0(16) 13_656 13_656 ?
O1 Dy3 O2 114.1(18) . 13_656 ?
O3 Dy3 O4 117(2) 13_656 5_545 ?
O1 Dy3 O4 74.4(17) . 5_545 ?
O2 Dy3 O4 77.8(18) 13_656 5_545 ?
O3 Dy3 Cl4 99(2) 13_656 11_667 ?
O1 Dy3 Cl4 144.3(19) . 11_667 ?
O2 Dy3 Cl4 92(2) 13_656 11_667 ?
O4 Dy3 Cl4 137.7(15) 5_545 11_667 ?
O3 Dy3 Cl4 141.6(19) 13_656 12_547 ?
O1 Dy3 Cl4 99.9(15) . 12_547 ?
O2 Dy3 Cl4 140.1(12) 13_656 12_547 ?
O4 Dy3 Cl4 92.5(17) 5_545 12_547 ?
Cl4 Dy3 Cl4 69(2) 11_667 12_547 ?
O3 Dy3 Dy1 37.8(14) 13_656 13_656 ?
O1 Dy3 Dy1 88.2(9) . 13_656 ?
O2 Dy3 Dy1 36.6(6) 13_656 13_656 ?
O4 Dy3 Dy1 94.7(12) 5_545 13_656 ?
Cl4 Dy3 Dy1 101.2(12) 11_667 13_656 ?
Cl4 Dy3 Dy1 170.4(12) 12_547 13_656 ?
O3 Dy3 Dy1 90.0(15) 13_656 . ?
O1 Dy3 Dy1 37.2(14) . . ?
O2 Dy3 Dy1 94.3(15) 13_656 . ?
O4 Dy3 Dy1 37.5(11) 5_545 . ?
Cl4 Dy3 Dy1 170.1(12) 11_667 . ?
Cl4 Dy3 Dy1 101.1(12) 12_547 . ?
Dy1 Dy3 Dy1 88.43(16) 13_656 . ?
O3 Dy3 Dy2 91.9(15) 13_656 13_656 ?
O1 Dy3 Dy2 90.5(16) . 13_656 ?
O2 Dy3 Dy2 39.3(15) 13_656 13_656 ?
O4 Dy3 Dy2 39.1(11) 5_545 13_656 ?
Cl4 Dy3 Dy2 124.0(12) 11_667 13_656 ?
Cl4 Dy3 Dy2 125.3(12) 12_547 13_656 ?
Dy1 Dy3 Dy2 59.23(12) 13_656 13_656 ?
Dy1 Dy3 Dy2 59.07(12) . 13_656 ?
O3 Dy3 Dy2 34.6(14) 13_656 . ?
O1 Dy3 Dy2 33.4(6) . . ?
O2 Dy3 Dy2 92.6(8) 13_656 . ?
O4 Dy3 Dy2 93.6(11) 5_545 . ?
Cl4 Dy3 Dy2 128.2(12) 11_667 . ?
Cl4 Dy3 Dy2 126.9(11) 12_547 . ?
Dy1 Dy3 Dy2 59.02(12) 13_656 . ?
Dy1 Dy3 Dy2 59.16(12) . . ?
Dy2 Dy3 Dy2 88.54(16) 13_656 . ?
Cl3 Cl4 Cl4 56.0(7) . 12_547 ?
Cl3 Cl4 Cl4 56.0(7) . 11_667 ?
Cl4 Cl4 Cl4 96(3) 12_547 11_667 ?
Cl3 Cl4 Dy3 91(2) . 12_547 ?
Cl4 Cl4 Dy3 65(2) 12_547 12_547 ?
Cl4 Cl4 Dy3 147(2) 11_667 12_547 ?
Cl3 Cl4 Dy3 87(2) . 11_667 ?
Cl4 Cl4 Dy3 143(2) 12_547 11_667 ?
Cl4 Cl4 Dy3 62(2) 11_667 11_667 ?
Dy3 Cl4 Dy3 116.6(18) 12_547 11_667 ?
Cl4 Cl3 Cl4 67.9(14) 3_765 11_667 ?
Cl4 Cl3 Cl4 180.000(6) 3_765 12_547 ?
Cl4 Cl3 Cl4 112.1(14) 11_667 12_547 ?
Cl4 Cl3 Cl4 112.1(14) 3_765 2_645 ?
Cl4 Cl3 Cl4 180.000(5) 11_667 2_645 ?
Cl4 Cl3 Cl4 67.9(14) 12_547 2_645 ?
Cl4 Cl3 Cl4 112.1(14) 3_765 . ?
Cl4 Cl3 Cl4 67.9(14) 11_667 . ?
Cl4 Cl3 Cl4 67.9(14) 12_547 . ?
Cl4 Cl3 Cl4 112.1(14) 2_645 . ?
Cl4 Cl3 Cl4 67.9(14) 3_765 10_757 ?
Cl4 Cl3 Cl4 112.1(14) 11_667 10_757 ?
Cl4 Cl3 Cl4 112.1(14) 12_547 10_757 ?
Cl4 Cl3 Cl4 67.9(14) 2_645 10_757 ?
Cl4 Cl3 Cl4 180(3) . 10_757 ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        24.83
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         4.214
_refine_diff_density_min         -2.427
_refine_diff_density_rms         0.734
