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

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

data_EuISO7
_database_code_depnum_ccdc_archive 'CCDC 1919744'
loop_
_audit_author_name
_audit_author_address
'Jian Lin'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Europium  iodate sulfate'
_chemical_melting_point          N/a
_chemical_formula_moiety         'Eu I O7 S'
_chemical_formula_sum            'Eu I O7 S'
_chemical_formula_weight         422.92

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.3083(3)
_cell_length_b                   6.8460(3)
_cell_length_c                   8.2575(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.6960(10)
_cell_angle_gamma                90
_cell_volume                     508.99(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    3547
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Blocklike
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.519
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    18.774
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.269
_exptl_absorpt_correction_T_max  0.472
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4181
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.262
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             1154
_reflns_number_gt                1140
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+3.3455P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1154
_refine_ls_number_parameters     91
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0554
_refine_ls_wR_factor_gt          0.0550
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.80427(3) 0.84372(4) 0.51031(3) 0.00666(11) Uani 1 1 d . . . . .
I1 I 0.52795(4) 1.28731(5) 0.36020(4) 0.00930(12) Uani 1 1 d D . . . .
S1 S 0.89962(14) 0.33844(17) 0.68698(14) 0.0054(2) Uani 1 1 d . . . . .
O7 O 0.8145(4) 0.1573(5) 0.6606(5) 0.0112(8) Uani 1 1 d . . . . .
O6 O 0.8248(4) 0.4903(6) 0.5710(4) 0.0125(8) Uani 1 1 d . . . . .
O5 O 0.9197(4) 0.4034(5) 0.8653(4) 0.0083(7) Uani 1 1 d . . . . .
O4 O 1.0530(4) 0.3060(6) 0.6743(5) 0.0113(7) Uani 1 1 d . . . . .
O3 O 0.6052(4) 1.0449(6) 0.3848(5) 0.0141(8) Uani 1 1 d . . . . .
O2 O 0.3326(4) 1.2187(6) 0.2741(5) 0.0129(8) Uani 1 1 d . . . . .
O1 O 0.4958(6) 1.3207(7) 0.5683(5) 0.0238(10) Uani 1 1 d D . . . .


_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
Eu1 O3 2.330(4) . ?
Eu1 O6 2.468(4) . ?
Eu1 O4 2.483(4) 3_766 ?
Eu1 O7 2.469(4) 1_565 ?
Eu1 O2 2.475(4) 3_676 ?
Eu1 O5 2.498(4) 4_575 ?
Eu1 O2 2.520(4) 2_645 ?
Eu1 O5 2.546(4) 2_756 ?
Eu1 O4 2.619(4) 2_756 ?
Eu1 O1 2.927(5) 3_676 ?
Eu1 S1 3.2173(13) 2_756 ?
Eu1 I1 3.6316(4) 3_676 ?
I1 O3 1.800(4) . ?
I1 O1 1.832(4) . ?
I1 O2 1.837(4) . ?
I1 O1 2.466(4) 4_585 ?
I1 Eu1 3.6316(4) 3_676 ?
I1 Eu1 3.7779(4) 2_655 ?
S1 O7 1.458(4) . ?
S1 O6 1.465(4) . ?
S1 O4 1.475(4) . ?
S1 O5 1.503(3) . ?
S1 Eu1 3.2173(13) 2_746 ?
O7 Eu1 2.469(4) 1_545 ?
O5 Eu1 2.498(4) 4_576 ?
O5 Eu1 2.546(4) 2_746 ?
O4 Eu1 2.483(4) 3_766 ?
O4 Eu1 2.619(4) 2_746 ?
O2 Eu1 2.475(4) 3_676 ?
O2 Eu1 2.520(4) 2_655 ?
O1 I1 2.466(4) 4_586 ?
O1 Eu1 2.927(5) 3_676 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Eu1 O6 132.97(14) . . ?
O3 Eu1 O4 117.37(13) . 3_766 ?
O6 Eu1 O4 72.18(13) . 3_766 ?
O3 Eu1 O7 68.57(13) . 1_565 ?
O6 Eu1 O7 139.37(12) . 1_565 ?
O4 Eu1 O7 135.15(13) 3_766 1_565 ?
O3 Eu1 O2 85.74(14) . 3_676 ?
O6 Eu1 O2 73.28(13) . 3_676 ?
O4 Eu1 O2 145.43(13) 3_766 3_676 ?
O7 Eu1 O2 75.51(13) 1_565 3_676 ?
O3 Eu1 O5 76.55(13) . 4_575 ?
O6 Eu1 O5 139.10(12) . 4_575 ?
O4 Eu1 O5 68.24(12) 3_766 4_575 ?
O7 Eu1 O5 70.87(12) 1_565 4_575 ?
O2 Eu1 O5 145.81(13) 3_676 4_575 ?
O3 Eu1 O2 68.24(13) . 2_645 ?
O6 Eu1 O2 81.44(12) . 2_645 ?
O4 Eu1 O2 60.70(12) 3_766 2_645 ?
O7 Eu1 O2 135.19(13) 1_565 2_645 ?
O2 Eu1 O2 112.38(13) 3_676 2_645 ?
O5 Eu1 O2 88.04(12) 4_575 2_645 ?
O3 Eu1 O5 133.76(13) . 2_756 ?
O6 Eu1 O5 93.27(12) . 2_756 ?
O4 Eu1 O5 70.84(12) 3_766 2_756 ?
O7 Eu1 O5 75.61(12) 1_565 2_756 ?
O2 Eu1 O5 112.84(11) 3_676 2_756 ?
O5 Eu1 O5 64.49(13) 4_575 2_756 ?
O2 Eu1 O5 130.56(11) 2_645 2_756 ?
O3 Eu1 O4 130.25(13) . 2_756 ?
O6 Eu1 O4 73.01(12) . 2_756 ?
O4 Eu1 O4 110.76(13) 3_766 2_756 ?
O7 Eu1 O4 68.95(13) 1_565 2_756 ?
O2 Eu1 O4 59.43(12) 3_676 2_756 ?
O5 Eu1 O4 111.95(12) 4_575 2_756 ?
O2 Eu1 O4 154.43(13) 2_645 2_756 ?
O5 Eu1 O4 53.79(11) 2_756 2_756 ?
O3 Eu1 O1 61.47(13) . 3_676 ?
O6 Eu1 O1 71.86(13) . 3_676 ?
O4 Eu1 O1 109.51(12) 3_766 3_676 ?
O7 Eu1 O1 111.01(13) 1_565 3_676 ?
O2 Eu1 O1 57.10(12) 3_676 3_676 ?
O5 Eu1 O1 131.49(11) 4_575 3_676 ?
O2 Eu1 O1 55.56(12) 2_645 3_676 ?
O5 Eu1 O1 163.62(12) 2_756 3_676 ?
O4 Eu1 O1 113.41(12) 2_756 3_676 ?
O3 Eu1 S1 141.27(10) . 2_756 ?
O6 Eu1 S1 79.88(9) . 2_756 ?
O4 Eu1 S1 89.20(9) 3_766 2_756 ?
O7 Eu1 S1 72.73(9) 1_565 2_756 ?
O2 Eu1 S1 86.28(9) 3_676 2_756 ?
O5 Eu1 S1 89.56(8) 4_575 2_756 ?
O2 Eu1 S1 148.32(9) 2_645 2_756 ?
O5 Eu1 S1 27.19(8) 2_756 2_756 ?
O4 Eu1 S1 26.86(8) 2_756 2_756 ?
O1 Eu1 S1 138.52(8) 3_676 2_756 ?
O3 Eu1 I1 68.69(10) . 3_676 ?
O6 Eu1 I1 74.11(9) . 3_676 ?
O4 Eu1 I1 134.98(9) 3_766 3_676 ?
O7 Eu1 I1 89.64(9) 1_565 3_676 ?
O2 Eu1 I1 27.55(9) 3_676 3_676 ?
O5 Eu1 I1 144.54(8) 4_575 3_676 ?
O2 Eu1 I1 85.61(9) 2_645 3_676 ?
O5 Eu1 I1 140.19(8) 2_756 3_676 ?
O4 Eu1 I1 86.43(8) 2_756 3_676 ?
O1 Eu1 I1 30.06(8) 3_676 3_676 ?
S1 Eu1 I1 113.21(2) 2_756 3_676 ?
O3 I1 O1 99.49(19) . . ?
O3 I1 O2 97.81(18) . . ?
O1 I1 O2 90.8(2) . . ?
O3 I1 O1 77.27(16) . 4_585 ?
O1 I1 O1 161.1(2) . 4_585 ?
O2 I1 O1 71.47(17) . 4_585 ?
O3 I1 Eu1 94.86(13) . 3_676 ?
O1 I1 Eu1 53.17(17) . 3_676 ?
O2 I1 Eu1 38.55(12) . 3_676 ?
O1 I1 Eu1 108.20(12) 4_585 3_676 ?
O3 I1 Eu1 114.03(12) . 2_655 ?
O1 I1 Eu1 116.87(17) . 2_655 ?
O2 I1 Eu1 35.55(12) . 2_655 ?
O1 I1 Eu1 50.77(12) 4_585 2_655 ?
Eu1 I1 Eu1 71.366(8) 3_676 2_655 ?
O7 S1 O6 110.9(2) . . ?
O7 S1 O4 111.1(2) . . ?
O6 S1 O4 111.6(2) . . ?
O7 S1 O5 109.0(2) . . ?
O6 S1 O5 110.5(2) . . ?
O4 S1 O5 103.4(2) . . ?
O7 S1 Eu1 116.85(16) . 2_746 ?
O6 S1 Eu1 132.18(17) . 2_746 ?
O4 S1 Eu1 53.33(15) . 2_746 ?
O5 S1 Eu1 50.69(14) . 2_746 ?
S1 O7 Eu1 139.9(2) . 1_545 ?
S1 O6 Eu1 145.9(2) . . ?
S1 O5 Eu1 135.5(2) . 4_576 ?
S1 O5 Eu1 102.12(18) . 2_746 ?
Eu1 O5 Eu1 115.51(13) 4_576 2_746 ?
S1 O4 Eu1 141.6(2) . 3_766 ?
S1 O4 Eu1 99.81(19) . 2_746 ?
Eu1 O4 Eu1 115.84(15) 3_766 2_746 ?
I1 O3 Eu1 147.7(2) . . ?
I1 O2 Eu1 113.90(18) . 3_676 ?
I1 O2 Eu1 119.38(18) . 2_655 ?
Eu1 O2 Eu1 119.87(15) 3_676 2_655 ?
I1 O1 I1 150.6(2) . 4_586 ?
I1 O1 Eu1 96.76(19) . 3_676 ?
I1 O1 Eu1 88.51(14) 4_586 3_676 ?

_refine_diff_density_max         1.055
_refine_diff_density_min         -2.370
_refine_diff_density_rms         0.277

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_DyISO10H6
_database_code_depnum_ccdc_archive 'CCDC 1919745'
loop_
_audit_author_name
_audit_author_address
'Jian Lin'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Neodymium  iodate sulfate'
_chemical_melting_point          N/a
_chemical_formula_moiety         'Dy2 H12 I2 O20 S2'
_chemical_formula_sum            'Dy2 H12 I2 O20 S2'
_chemical_formula_weight         975.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   6.6821(17)
_cell_length_b                   8.791(2)
_cell_length_c                   13.632(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     800.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5181
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      27.60

_exptl_crystal_description       Blocklike
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.044
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    13.483
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.216
_exptl_absorpt_correction_T_max  0.445
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6515
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.395
_diffrn_reflns_theta_max         27.614
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1864
_reflns_number_gt                1823
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.692
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0369P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.347(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1864
_refine_ls_number_parameters     137
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0598
_refine_ls_wR_factor_gt          0.0594
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.947
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.24014(5) 0.63659(4) 0.31383(2) 0.00569(12) Uani 1 1 d . . . . .
I1 I 0.45686(8) 0.51658(6) 0.57263(4) 0.00670(14) Uani 1 1 d . . . . .
S1 S 0.7443(3) 0.4978(2) 0.31694(12) 0.0069(4) Uani 1 1 d . . . . .
O1 O 0.7737(10) 0.5152(7) 0.4221(4) 0.0131(12) Uani 1 1 d . . . . .
O2 O 0.7242(9) 0.3353(7) 0.2927(5) 0.0135(13) Uani 1 1 d . U . . .
O3 O 0.3029(10) 0.5593(7) 0.4690(4) 0.0120(14) Uani 1 1 d . . . . .
O4 O 0.2494(10) 0.4617(7) 0.6493(4) 0.0114(12) Uani 1 1 d . . . . .
O5 O 0.5667(9) 0.5798(7) 0.2838(5) 0.0130(13) Uani 1 1 d . . . . .
O6 O 0.4954(9) 0.7076(7) 0.6139(5) 0.0117(13) Uani 1 1 d . . . . .
O7 O 0.9166(8) 0.5611(7) 0.2609(4) 0.0093(13) Uani 1 1 d . . . . .
O1W O 0.4472(10) 0.2240(8) 0.4696(5) 0.0178(14) Uani 1 1 d D . . . .
H1A H 0.401(13) 0.141(6) 0.486(8) 0.021 Uiso 1 1 d D U . . .
H1B H 0.568(5) 0.219(11) 0.456(8) 0.021 Uiso 1 1 d D U . . .
O2W O 0.2208(10) 0.3626(7) 0.3258(5) 0.0156(14) Uani 1 1 d D . . . .
H2A H 0.285(14) 0.315(9) 0.367(5) 0.019 Uiso 1 1 d D U . . .
H2B H 0.201(16) 0.323(10) 0.271(3) 0.019 Uiso 1 1 d D U . . .
O3W O 0.4148(10) 0.8446(8) 0.3990(5) 0.0149(14) Uani 1 1 d D . . . .
H3A H 0.530(7) 0.877(12) 0.392(7) 0.018 Uiso 1 1 d D U . . .
H3B H 0.377(13) 0.805(11) 0.347(4) 0.018 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O3 2.262(6) . ?
Dy1 O5 2.275(6) . ?
Dy1 O2 2.284(6) 3_655 ?
Dy1 O6 2.350(6) 4_466 ?
Dy1 O7 2.374(6) 1_455 ?
Dy1 O4 2.405(6) 2_564 ?
Dy1 O2W 2.417(6) . ?
Dy1 O3W 2.461(7) . ?
I1 O3 1.787(6) . ?
I1 O6 1.789(6) . ?
I1 O4 1.802(6) . ?
S1 O5 1.460(6) . ?
S1 O1 1.455(6) . ?
S1 O2 1.472(6) . ?
S1 O7 1.490(6) . ?
O2 Dy1 2.284(6) 3_645 ?
O4 Dy1 2.405(6) 2_565 ?
O6 Dy1 2.350(6) 4_566 ?
O7 Dy1 2.374(6) 1_655 ?
O1W H1A 0.83(3) . ?
O1W H1B 0.83(3) . ?
O2W H2A 0.82(3) . ?
O2W H2B 0.83(3) . ?
O3W H3A 0.83(3) . ?
O3W H3B 0.83(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Dy1 O5 85.7(2) . . ?
O3 Dy1 O2 143.7(2) . 3_655 ?
O5 Dy1 O2 87.3(2) . 3_655 ?
O3 Dy1 O6 84.9(2) . 4_466 ?
O5 Dy1 O6 150.5(2) . 4_466 ?
O2 Dy1 O6 83.9(2) 3_655 4_466 ?
O3 Dy1 O7 111.7(2) . 1_455 ?
O5 Dy1 O7 139.2(2) . 1_455 ?
O2 Dy1 O7 96.6(2) 3_655 1_455 ?
O6 Dy1 O7 69.9(2) 4_466 1_455 ?
O3 Dy1 O4 139.4(2) . 2_564 ?
O5 Dy1 O4 74.1(2) . 2_564 ?
O2 Dy1 O4 71.3(2) 3_655 2_564 ?
O6 Dy1 O4 128.4(2) 4_466 2_564 ?
O7 Dy1 O4 69.1(2) 1_455 2_564 ?
O3 Dy1 O2W 69.4(2) . . ?
O5 Dy1 O2W 81.1(2) . . ?
O2 Dy1 O2W 144.1(2) 3_655 . ?
O6 Dy1 O2W 121.0(2) 4_466 . ?
O7 Dy1 O2W 72.1(2) 1_455 . ?
O4 Dy1 O2W 72.9(2) 2_564 . ?
O3 Dy1 O3W 72.2(2) . . ?
O5 Dy1 O3W 78.1(2) . . ?
O2 Dy1 O3W 71.5(2) 3_655 . ?
O6 Dy1 O3W 72.5(2) 4_466 . ?
O7 Dy1 O3W 141.6(2) 1_455 . ?
O4 Dy1 O3W 133.9(2) 2_564 . ?
O2W Dy1 O3W 137.2(2) . . ?
O3 I1 O6 97.7(3) . . ?
O3 I1 O4 94.1(3) . . ?
O6 I1 O4 100.4(3) . . ?
O5 S1 O1 111.2(4) . . ?
O5 S1 O2 109.6(4) . . ?
O1 S1 O2 109.6(4) . . ?
O5 S1 O7 106.6(4) . . ?
O1 S1 O7 111.2(4) . . ?
O2 S1 O7 108.5(3) . . ?
S1 O2 Dy1 151.0(4) . 3_645 ?
I1 O3 Dy1 155.4(4) . . ?
I1 O4 Dy1 127.9(3) . 2_565 ?
S1 O5 Dy1 146.3(4) . . ?
I1 O6 Dy1 141.2(3) . 4_566 ?
S1 O7 Dy1 130.7(4) . 1_655 ?
H1A O1W H1B 112(7) . . ?
Dy1 O2W H2A 122(7) . . ?
Dy1 O2W H2B 111(6) . . ?
H2A O2W H2B 119(7) . . ?
Dy1 O3W H3A 130(7) . . ?
Dy1 O3W H3B 31(7) . . ?
H3A O3W H3B 109(6) . . ?

_refine_diff_density_max         0.977
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.315

_shelxl_version_number           2014-3

