# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_nc
_database_code_depnum_ccdc_archive 'CCDC 1423671'
_audit_update_record             
;
2015-09-11 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H12 Dy N O8'
_chemical_formula_weight         388.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   8.73830(10)
_cell_length_b                   18.1604(2)
_cell_length_c                   6.70720(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1064.37(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)


_exptl_crystal_description       'rectangular prism'
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.425
_cell_measurement_reflns_used    14033
_cell_measurement_theta_min      3.9840
_cell_measurement_theta_max      29.6260
_cell_oxdiff_length_a            8.7380(2)
_cell_oxdiff_length_b            6.70735(11)
_cell_oxdiff_length_c            18.1606(5)
_cell_oxdiff_angle_alpha         89.9978(19)
_cell_oxdiff_angle_beta          89.991(2)
_cell_oxdiff_angle_gamma         89.9998(18)
_cell_oxdiff_volume              1064.37(4)
_cell_oxdiff_measurement_reflns_used 14033

_exptl_absorpt_correction_T_min  0.56626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      297(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  KM4CCD
_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            22091
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0101
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.99
_diffrn_reflns_theta_max         27.86
_reflns_number_total             2322
_reflns_number_gt                2239
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0111P)²+0.8200P] 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_abs_structure_details 
;
 Flack x determined using 923 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(7)
_refine_ls_number_reflns         2322
_refine_ls_number_parameters     145
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0131
_refine_ls_R_factor_gt           0.0122
_refine_ls_wR_factor_ref         0.0273
_refine_ls_wR_factor_gt          0.0270
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

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 0.744151(9) 0.605544(4) 0.40591(15) 0.01104(4) Uani 1 1 d . . .
O1 O 0.7215(3) 0.6541(2) -0.2627(6) 0.0275(7) Uani 1 1 d . . .
O3 O 0.8541(2) 0.51034(11) 0.2238(4) 0.0254(4) Uani 1 1 d . . .
O4 O 0.6541(2) 0.50168(11) 0.5936(4) 0.0273(5) Uani 1 1 d . . .
O5 O 0.60311(18) 0.71588(8) 0.4082(6) 0.0249(3) Uani 1 1 d . . .
C3 C 0.9867(3) 0.75330(14) 0.3431(4) 0.0216(7) Uani 1 1 d . . .
H3 H 0.9295 0.7779 0.2472 0.026 Uiso 1 1 calc R . .
C4 C 0.5289(4) 0.47807(18) 0.6467(6) 0.0337(8) Uani 1 1 d . . .
H4 H 0.4460 0.5017 0.5879 0.040 Uiso 1 1 calc R . .
C5 C 0.9840(4) 0.4959(2) 0.1625(6) 0.0218(6) Uani 1 1 d . . .
H5 H 1.0553 0.5338 0.1704 0.026 Uiso 1 1 calc R . .
C6 C 0.7381(3) 0.62219(14) -0.0982(17) 0.0230(5) Uani 1 1 d . . .
H6 H 0.7392 0.5710 -0.1004 0.028 Uiso 1 1 calc R . .
O6 O 0.9698(2) 0.56241(10) 0.5925(3) 0.0239(4) Uani 1 1 d . . .
O7 O 0.4939(2) 0.42954(11) 0.7620(3) 0.0286(5) Uani 1 1 d . . .
O8 O 0.94174(19) 0.69171(9) 0.3978(7) 0.0277(4) Uani 1 1 d . . .
O9 O 0.7530(2) 0.6518(3) 0.0656(7) 0.0283(9) Uani 1 1 d . . .
N1 N 1.1727(3) 0.67814(15) 0.7268(4) 0.0325(6) Uani 1 1 d . . .
H1A H 1.1679 0.7231 0.6709 0.039 Uiso 1 1 calc R . .
H1B H 1.1093 0.6484 0.6584 0.039 Uiso 1 1 calc R . .
C1 C 1.1203(5) 0.6830(2) 0.9307(7) 0.0662(13) Uani 1 1 d . . .
H1C H 1.1312 0.6359 0.9941 0.099 Uiso 1 1 calc R . .
H1D H 1.0146 0.6974 0.9325 0.099 Uiso 1 1 calc R . .
1E H 1.1802 0.7189 1.0010 0.099 Uiso 1 1 calc R . .
C2 C 1.3280(6) 0.6504(2) 0.7086(11) 0.0836(18) Uani 1 1 d . . .
H2A H 1.3984 0.6863 0.7596 0.125 Uiso 1 1 calc R . .
H2B H 1.3504 0.6410 0.5708 0.125 Uiso 1 1 calc R . .
H2C H 1.3377 0.6056 0.7833 0.125 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O3 2.325(2) . ?
Dy1 O8 2.3307(15) . ?
Dy1 O5 2.3525(15) . ?
Dy1 O7 2.380(2) 2_664 ?
Dy1 O4 2.400(2) . ?
Dy1 O1 2.400(5) 1_556 ?
Dy1 O9 2.433(5) . ?
Dy1 O6 2.464(2) . ?
O1 C6 1.255(11) . ?
O1 Dy1 2.400(5) 1_554 ?
O3 C5 1.235(4) . ?
O4 C4 1.228(4) . ?
O5 C3 1.240(3) 3_465 ?
C3 O8 1.241(3) . ?
C3 O5 1.240(3) 3_565 ?
C3 H3 0.9300 . ?
C4 O7 1.212(4) . ?
C4 H4 0.9300 . ?
C5 O6 1.226(4) 2_764 ?
C5 H5 0.9300 . ?
C6 O9 1.230(12) . ?
C6 H6 0.9300 . ?
O6 C5 1.226(4) 2_765 ?
O7 Dy1 2.380(2) 2_665 ?
N1 C1 1.445(5) . ?
N1 C2 1.452(5) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

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 O8 100.42(9) . . ?
O3 Dy1 O5 148.59(13) . . ?
O8 Dy1 O5 79.42(6) . . ?
O3 Dy1 O7 87.08(8) . 2_664 ?
O8 Dy1 O7 144.86(11) . 2_664 ?
O5 Dy1 O7 76.87(7) . 2_664 ?
O3 Dy1 O4 80.02(7) . . ?
O8 Dy1 O4 141.50(12) . . ?
O5 Dy1 O4 119.61(10) . . ?
O7 Dy1 O4 73.49(7) 2_664 . ?
O3 Dy1 O1 142.58(11) . 1_556 ?
O8 Dy1 O1 80.55(14) . 1_556 ?
O5 Dy1 O1 68.74(14) . 1_556 ?
O7 Dy1 O1 113.70(9) 2_664 1_556 ?
O4 Dy1 O1 77.07(13) . 1_556 ?
O3 Dy1 O9 75.55(13) . . ?
O8 Dy1 O9 73.93(14) . . ?
O5 Dy1 O9 74.28(15) . . ?
O7 Dy1 O9 74.90(9) 2_664 . ?
O4 Dy1 O9 140.66(13) . . ?
O1 Dy1 O9 138.13(6) 1_556 . ?
O3 Dy1 O6 72.52(7) . . ?
O8 Dy1 O6 68.43(8) . . ?
O5 Dy1 O6 133.38(9) . . ?
O7 Dy1 O6 145.14(6) 2_664 . ?
O4 Dy1 O6 75.29(7) . . ?
O1 Dy1 O6 73.28(9) 1_556 . ?
O9 Dy1 O6 124.12(8) . . ?
C6 O1 Dy1 129.4(4) . 1_554 ?
C5 O3 Dy1 135.5(2) . . ?
C4 O4 Dy1 135.9(2) . . ?
C3 O5 Dy1 144.3(2) 3_465 . ?
O8 C3 O5 124.2(3) . 3_565 ?
O8 C3 H3 117.9 . . ?
O5 C3 H3 117.9 3_565 . ?
O7 C4 O4 131.6(3) . . ?
O7 C4 H4 114.2 . . ?
O4 C4 H4 114.2 . . ?
O6 C5 O3 127.8(3) 2_764 . ?
O6 C5 H5 116.1 2_764 . ?
O3 C5 H5 116.1 . . ?
O9 C6 O1 126.6(2) . . ?
O9 C6 H6 116.7 . . ?
O1 C6 H6 116.7 . . ?
C5 O6 Dy1 137.1(2) 2_765 . ?
C4 O7 Dy1 132.4(2) . 2_665 ?
C3 O8 Dy1 147.8(2) . . ?
C6 O9 Dy1 133.2(4) . . ?
C1 N1 C2 113.4(4) . . ?
C1 N1 H1A 108.9 . . ?
C2 N1 H1A 108.9 . . ?
C1 N1 H1B 108.9 . . ?
C2 N1 H1B 108.9 . . ?
H1A N1 H1B 107.7 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O5 0.90 2.16 2.939(4) 145.0 3_565
N1 H1A O1 0.90 2.32 3.076(5) 141.5 3_566
N1 H1B O6 0.90 2.03 2.893(3) 160.6 .
N1 H1B O8 0.90 2.41 3.000(4) 123.2 .

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        27.86
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.073


####################################################################### 
# 
# 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_nc
_database_code_depnum_ccdc_archive 'CCDC 1423672'
_audit_update_record             
;
2015-09-11 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H9 Dy N2 O8'
_chemical_formula_weight         375.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

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

_cell_length_a                   18.3359(5)
_cell_length_b                   6.60183(17)
_cell_length_c                   7.6049(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     920.57(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7306
_cell_measurement_theta_min      2.8939
_cell_measurement_theta_max      27.6961

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.710
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    8.147
_exptl_absorpt_correction_T_min  0.31586
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire1, long nozzle'
_diffrn_detector_area_resol_mean 8.4350
_diffrn_reflns_number            7972
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.086
_diffrn_reflns_theta_max         25.674
_diffrn_reflns_theta_full        25.674
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             1715
_reflns_number_gt                1689
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.971

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0230P)²+0.0900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0087(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 745 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.032(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1715
_refine_ls_number_parameters     143
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0147
_refine_ls_wR_factor_ref         0.0377
_refine_ls_wR_factor_gt          0.0375
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002

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 0.60198(2) 0.20406(2) 0.44467(9) 0.01208(11) Uani 1 1 d . . . . .
O1 O 0.7192(2) 0.1950(6) 0.5839(7) 0.0351(12) Uani 1 1 d . . . . .
O2 O 0.5857(2) 0.1765(6) 0.7526(6) 0.0216(9) Uani 1 1 d . . . . .
O3 O 0.65279(19) 0.5321(5) 0.4909(5) 0.0255(11) Uani 1 1 d . . . . .
O4 O 0.5728(2) 0.4063(5) 0.1872(5) 0.0208(8) Uani 1 1 d . . . . .
O5 O 0.6778(2) 0.1169(7) 0.2176(5) 0.0311(10) Uani 1 1 d . . . . .
O6 O 0.4943(2) 0.3942(6) 0.5188(5) 0.0239(8) Uani 1 1 d . . . . .
O7 O 0.6247(3) -0.1437(6) 0.5171(6) 0.0270(9) Uani 1 1 d . . . . .
O8 O 0.4908(2) -0.0243(6) 0.8034(5) 0.0270(9) Uani 1 1 d . . . . .
C1 C 0.6384(3) 0.7057(7) 0.4279(14) 0.0217(14) Uani 1 1 d . . . . .
H1 H 0.6382 0.7199 0.3062 0.026 Uiso 1 1 calc R U . . .
C2 C 0.5130(3) 0.4772(8) 0.1366(7) 0.0202(11) Uani 1 1 d . . . . .
H2 H 0.4709 0.4299 0.1913 0.024 Uiso 1 1 calc R U . . .
C3 C 0.7361(3) 0.0777(8) 0.1458(7) 0.0260(13) Uani 1 1 d . . . . .
H3 H 0.7477 -0.0591 0.1374 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5436(3) 0.0761(7) 0.8512(7) 0.0199(11) Uani 1 1 d . . . . .
H4 H 0.5535 0.0786 0.9711 0.024 Uiso 1 1 calc R U . . .
N1 N 0.6799(2) 0.4704(7) 0.9278(9) 0.0314(11) Uani 1 1 d . . . . .
H1A H 0.7279 0.4525 0.9362 0.047 Uiso 1 1 calc R U . . .
H1B H 0.6626 0.3956 0.8397 0.047 Uiso 1 1 calc DR U . . .
H1C H 0.6587 0.4329 1.0279 0.047 Uiso 1 1 calc DR U . . .
N2 N 0.6648(4) 0.6786(8) 0.8949(7) 0.0390(16) Uani 1 1 d D . . . .
H2A H 0.6223(14) 0.705(3) 0.952(4) 0.047 Uiso 1 1 d D U . . .
H2B H 0.658(2) 0.6895(8) 0.7767(10) 0.047 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 O5 2.291(4) . ?
Dy1 O8 2.336(4) 2_654 ?
Dy1 O2 2.367(4) . ?
Dy1 O3 2.383(4) . ?
Dy1 O7 2.398(4) . ?
Dy1 O1 2.398(4) . ?
Dy1 O6 2.406(4) . ?
Dy1 O4 2.430(3) . ?
O1 C3 1.222(7) 4_655 ?
O2 C4 1.264(7) . ?
O3 C1 1.270(7) . ?
O4 C2 1.254(7) . ?
O5 C3 1.227(7) . ?
O6 C2 1.241(6) 2_665 ?
O7 C1 1.229(8) 1_545 ?
O8 C4 1.228(6) . ?
O8 Dy1 2.336(4) 2_655 ?
C1 O7 1.229(8) 1_565 ?
C2 O6 1.241(6) 2_664 ?
C3 O1 1.222(7) 4_654 ?
N1 N2 1.425(7) . ?

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
O5 Dy1 O8 88.15(15) . 2_654 ?
O5 Dy1 O2 143.39(16) . . ?
O8 Dy1 O2 108.91(15) 2_654 . ?
O5 Dy1 O3 95.86(15) . . ?
O8 Dy1 O3 144.50(13) 2_654 . ?
O2 Dy1 O3 88.47(14) . . ?
O5 Dy1 O7 80.05(15) . . ?
O8 Dy1 O7 75.25(15) 2_654 . ?
O2 Dy1 O7 73.79(14) . . ?
O3 Dy1 O7 140.21(14) . . ?
O5 Dy1 O1 77.43(18) . . ?
O8 Dy1 O1 147.52(14) 2_654 . ?
O2 Dy1 O1 70.98(17) . . ?
O3 Dy1 O1 66.86(12) . . ?
O7 Dy1 O1 73.69(14) . . ?
O5 Dy1 O6 143.68(14) . . ?
O8 Dy1 O6 77.03(14) 2_654 . ?
O2 Dy1 O6 72.85(14) . . ?
O3 Dy1 O6 79.16(12) . . ?
O7 Dy1 O6 126.03(14) . . ?
O1 Dy1 O6 130.17(15) . . ?
O5 Dy1 O4 70.37(14) . . ?
O8 Dy1 O4 75.42(13) 2_654 . ?
O2 Dy1 O4 144.27(13) . . ?
O3 Dy1 O4 72.88(12) . . ?
O7 Dy1 O4 138.55(14) . . ?
O1 Dy1 O4 124.55(15) . . ?
O6 Dy1 O4 73.83(13) . . ?
C3 O1 Dy1 141.9(4) 4_655 . ?
C4 O2 Dy1 134.7(4) . . ?
C1 O3 Dy1 133.1(4) . . ?
C2 O4 Dy1 130.2(4) . . ?
C3 O5 Dy1 156.4(4) . . ?
C2 O6 Dy1 127.9(4) 2_665 . ?
C1 O7 Dy1 133.1(5) 1_545 . ?
C4 O8 Dy1 135.4(3) . 2_655 ?
O7 C1 O3 124.3(9) 1_565 . ?
O6 C2 O4 124.8(5) 2_664 . ?
O1 C3 O5 128.4(5) 4_654 . ?
O8 C4 O2 126.1(5) . . ?

_refine_diff_density_max         0.507
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.093



