# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_p110408j
_database_code_depnum_ccdc_archive 'CCDC 908529'
#TrackingRef '908529.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H19.50 Cl Cu Dy N4 O11.75'
_chemical_formula_weight         813.43
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'
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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
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'
'-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                   21.6096(5)
_cell_length_b                   12.5320(5)
_cell_length_c                   24.0555(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.147(2)
_cell_angle_gamma                90.00
_cell_volume                     5847.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3180
_exptl_absorpt_coefficient_mu    3.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87991
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      293(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  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18055
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5155
_reflns_number_gt                4540
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0461P)^2^+29.4669P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5155
_refine_ls_number_parameters     412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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
Dy Dy 0.191226(12) 0.237222(19) -0.139990(11) 0.01922(10) Uani 1 1 d . . .
Cu Cu -0.06723(3) 0.27584(5) 0.07894(3) 0.02224(17) Uani 1 1 d . . .
C1 C 0.1160(3) 0.2611(4) -0.0698(3) 0.0252(13) Uani 1 1 d . . .
C2 C 0.0738(3) 0.2722(4) -0.0345(2) 0.0220(11) Uani 1 1 d . . .
C3 C 0.0838(3) 0.3564(4) 0.0059(3) 0.0271(12) Uani 1 1 d . A .
H3 H 0.1164 0.4089 0.0115 0.033 Uiso 1 1 calc R . .
C4 C 0.0440(3) 0.3605(4) 0.0378(3) 0.0281(13) Uani 1 1 d . . .
H4 H 0.0507 0.4168 0.0651 0.034 Uiso 1 1 calc R A .
C5 C 0.0234(3) 0.1968(4) -0.0421(2) 0.0232(11) Uani 1 1 d . A .
H5 H 0.0153 0.1402 -0.0694 0.028 Uiso 1 1 calc R . .
C6 C -0.0144(3) 0.2069(4) -0.0089(2) 0.0214(11) Uani 1 1 d . . .
C7 C -0.0703(2) 0.1315(4) -0.0146(2) 0.0205(11) Uani 1 1 d . A .
C8 C -0.0898(3) 0.0425(4) -0.0530(2) 0.0236(12) Uani 1 1 d . . .
H8 H -0.0669 0.0256 -0.0768 0.028 Uiso 1 1 calc R A .
C9 C -0.1772(3) 0.0081(4) -0.0215(3) 0.0300(13) Uani 1 1 d . . .
H9 H -0.2143 -0.0321 -0.0235 0.036 Uiso 1 1 calc R A .
C10 C -0.1433(3) -0.0205(4) -0.0556(2) 0.0247(12) Uani 1 1 d . A .
C11 C -0.1561(3) 0.0958(5) 0.0155(3) 0.0310(13) Uani 1 1 d . A .
H11 H -0.1797 0.1147 0.0384 0.037 Uiso 1 1 calc R . .
C12 C -0.1656(3) -0.1200(5) -0.0958(3) 0.0290(13) Uani 1 1 d . . .
C13 C 0.1472(3) 0.0142(5) 0.3117(3) 0.0327(14) Uani 1 1 d . . .
C14 C 0.0941(3) 0.0718(4) 0.2544(3) 0.0283(13) Uani 1 1 d . . .
C15 C 0.0924(3) 0.1829(4) 0.2518(2) 0.0280(13) Uani 1 1 d . A .
H15 H 0.1244 0.2232 0.2842 0.034 Uiso 1 1 calc R . .
C16 C 0.0423(3) 0.2320(4) 0.2003(3) 0.0223(12) Uani 1 1 d . . .
C17 C -0.0026(3) 0.0704(4) 0.1555(3) 0.0293(13) Uani 1 1 d . . .
H17 H -0.0350 0.0316 0.1226 0.035 Uiso 1 1 calc R A .
C18 C 0.0457(3) 0.0155(4) 0.2053(3) 0.0294(13) Uani 1 1 d . A .
H18 H 0.0456 -0.0587 0.2058 0.035 Uiso 1 1 calc R . .
C19 C 0.0356(3) 0.3506(4) 0.1946(2) 0.0227(11) Uani 1 1 d . A .
C20 C 0.0794(3) 0.4211(4) 0.2382(3) 0.0264(12) Uani 1 1 d . . .
H20 H 0.1169 0.3960 0.2733 0.032 Uiso 1 1 calc R A .
C21 C 0.0670(3) 0.5292(4) 0.2293(2) 0.0242(12) Uani 1 1 d . A .
C22 C 0.0106(3) 0.5649(4) 0.1764(3) 0.0318(14) Uani 1 1 d . . .
H22 H 0.0013 0.6374 0.1694 0.038 Uiso 1 1 calc R A .
C23 C -0.0309(3) 0.4910(4) 0.1349(3) 0.0305(13) Uani 1 1 d . A .
H23 H -0.0690 0.5147 0.0999 0.037 Uiso 1 1 calc R . .
C44 C 0.1130(3) 0.6092(4) 0.2762(3) 0.0280(13) Uani 1 1 d . . .
N1 N -0.0038(2) 0.2875(4) 0.0313(2) 0.0230(10) Uani 1 1 d . A .
N2 N -0.1030(2) 0.1558(3) 0.02025(19) 0.0215(9) Uani 1 1 d . A .
N3 N -0.0049(2) 0.1780(3) 0.15223(19) 0.0226(10) Uani 1 1 d . A .
N4 N -0.0188(2) 0.3856(3) 0.14277(19) 0.0238(10) Uani 1 1 d . A .
O1 O 0.16886(19) 0.3190(3) -0.05574(18) 0.0309(9) Uani 1 1 d . . .
O2 O 0.0975(2) 0.1948(4) -0.1132(2) 0.0407(11) Uani 1 1 d . . .
O3 O -0.1424(3) -0.1370(4) -0.1330(3) 0.0668(17) Uani 1 1 d . A .
O4 O -0.20765(18) -0.1785(3) -0.08618(18) 0.0304(9) Uani 1 1 d . . .
O5 O 0.2538(3) 0.2221(4) -0.1987(2) 0.0611(16) Uani 1 1 d . . .
H5A H 0.2271 0.2326 -0.2384 0.092 Uiso 1 1 d R . .
H5B H 0.2868 0.2701 -0.1867 0.092 Uiso 1 1 d R . .
O6 O 0.24835(19) 0.1068(3) -0.06521(18) 0.0349(10) Uani 1 1 d . . .
H6A H 0.2694 0.1364 -0.0298 0.052 Uiso 1 1 d R . .
H6B H 0.2191 0.0621 -0.0641 0.052 Uiso 1 1 d R . .
O7 O 0.1511(2) -0.0839(3) 0.30570(18) 0.0366(10) Uani 1 1 d . . .
O8 O 0.1812(3) 0.0667(4) 0.3588(2) 0.0609(16) Uani 1 1 d . . .
O9 O 0.1636(2) 0.5783(3) 0.3228(2) 0.0537(14) Uani 1 1 d . . .
O10 O 0.0979(2) 0.7055(3) 0.2668(2) 0.0540(14) Uani 1 1 d . . .
O11 O 0.2223(5) 0.2987(8) 0.3747(4) 0.047(2) Uani 0.50 1 d P . .
O12 O 0.2380(5) 0.0999(8) 0.7033(4) 0.052(3) Uani 0.50 1 d P . .
O13 O 0.1124(6) 0.7861(10) 0.1589(5) 0.069(3) Uani 0.50 1 d P . .
O14 O 0.1344(9) 0.5963(14) 0.1067(8) 0.042(4) Uani 0.25 1 d P . .
Cl Cl -0.16590(8) 0.37285(15) 0.02581(10) 0.0470(6) Uani 0.918(4) 1 d P A 1
Cl' Cl -0.1687(10) 0.3463(17) 0.0660(12) 0.0470(6) Uani 0.082(4) 1 d P A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Dy 0.02069(16) 0.01487(15) 0.02061(16) -0.00148(9) 0.00774(12) -0.00333(9)
Cu 0.0233(3) 0.0204(4) 0.0209(3) -0.0041(3) 0.0079(3) -0.0011(3)
C1 0.024(3) 0.023(3) 0.030(3) 0.007(2) 0.013(2) 0.003(2)
C2 0.017(3) 0.023(3) 0.024(3) 0.005(2) 0.008(2) 0.002(2)
C3 0.022(3) 0.025(3) 0.036(3) -0.003(2) 0.014(2) -0.008(2)
C4 0.028(3) 0.024(3) 0.030(3) -0.008(2) 0.011(2) -0.008(2)
C5 0.025(3) 0.021(3) 0.024(3) -0.003(2) 0.011(2) -0.005(2)
C6 0.020(3) 0.020(3) 0.022(3) 0.001(2) 0.006(2) -0.003(2)
C7 0.020(2) 0.019(3) 0.022(3) 0.001(2) 0.009(2) -0.002(2)
C8 0.025(3) 0.024(3) 0.028(3) -0.004(2) 0.017(2) -0.005(2)
C9 0.030(3) 0.029(3) 0.037(3) -0.006(3) 0.021(3) -0.013(3)
C10 0.026(3) 0.019(3) 0.027(3) 0.000(2) 0.010(2) -0.007(2)
C11 0.026(3) 0.038(3) 0.035(3) -0.006(3) 0.020(3) -0.006(3)
C12 0.027(3) 0.028(3) 0.032(3) -0.006(3) 0.013(3) -0.008(3)
C13 0.042(3) 0.023(3) 0.031(3) 0.007(3) 0.014(3) 0.006(3)
C14 0.037(3) 0.020(3) 0.029(3) 0.004(2) 0.016(3) 0.007(2)
C15 0.032(3) 0.021(3) 0.026(3) 0.000(2) 0.007(2) 0.003(2)
C16 0.028(3) 0.017(3) 0.024(3) -0.001(2) 0.013(2) 0.002(2)
C17 0.037(3) 0.020(3) 0.027(3) -0.004(2) 0.011(3) -0.004(2)
C18 0.044(3) 0.013(3) 0.031(3) 0.000(2) 0.016(3) 0.004(2)
C19 0.026(3) 0.016(3) 0.025(3) 0.000(2) 0.009(2) 0.004(2)
C20 0.029(3) 0.020(3) 0.024(3) 0.002(2) 0.006(2) 0.002(2)
C21 0.028(3) 0.020(3) 0.022(3) 0.000(2) 0.009(2) 0.000(2)
C22 0.039(3) 0.016(3) 0.032(3) -0.001(2) 0.008(3) 0.004(3)
C23 0.035(3) 0.021(3) 0.027(3) 0.003(2) 0.005(3) 0.007(3)
C44 0.034(3) 0.019(3) 0.030(3) -0.001(2) 0.012(3) -0.001(2)
N1 0.024(2) 0.022(2) 0.025(2) -0.0042(19) 0.012(2) -0.0058(19)
N2 0.020(2) 0.023(2) 0.022(2) -0.0009(19) 0.0100(18) -0.0030(19)
N3 0.029(2) 0.015(2) 0.023(2) 0.0014(19) 0.011(2) -0.0006(19)
N4 0.029(2) 0.017(2) 0.020(2) 0.0008(18) 0.0058(19) 0.0023(19)
O1 0.030(2) 0.031(2) 0.038(2) -0.0049(18) 0.0212(18) -0.0107(18)
O2 0.033(2) 0.055(3) 0.043(3) -0.025(2) 0.026(2) -0.022(2)
O3 0.089(4) 0.062(4) 0.082(4) -0.047(3) 0.068(3) -0.049(3)
O4 0.0256(19) 0.026(2) 0.038(2) -0.0049(18) 0.0130(17) -0.0120(17)
O5 0.060(3) 0.080(4) 0.059(3) -0.040(3) 0.041(3) -0.036(3)
O6 0.032(2) 0.028(2) 0.033(2) 0.0074(18) 0.0033(18) -0.0073(18)
O7 0.052(3) 0.018(2) 0.033(2) 0.0070(17) 0.012(2) 0.0083(19)
O8 0.086(4) 0.029(3) 0.034(3) -0.002(2) -0.003(3) 0.011(2)
O9 0.063(3) 0.021(2) 0.040(3) -0.002(2) -0.011(2) 0.000(2)
O10 0.052(3) 0.018(2) 0.054(3) -0.008(2) -0.011(2) 0.003(2)
O11 0.060(6) 0.050(6) 0.025(4) -0.016(4) 0.013(4) -0.023(5)
O12 0.058(6) 0.058(6) 0.039(5) -0.032(5) 0.020(5) -0.007(5)
O13 0.078(8) 0.079(8) 0.042(6) 0.017(6) 0.019(6) -0.006(6)
O14 0.051(10) 0.030(9) 0.060(12) -0.003(8) 0.037(10) -0.003(8)
Cl 0.0282(8) 0.0346(10) 0.0587(14) -0.0043(9) 0.0014(8) 0.0068(7)
Cl' 0.0282(8) 0.0346(10) 0.0587(14) -0.0043(9) 0.0014(8) 0.0068(7)
_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
Dy O4 2.252(3) 3 ?
Dy O7 2.270(4) 6 ?
Dy O6 2.340(4) . ?
Dy O5 2.354(5) . ?
Dy O10 2.371(4) 6_565 ?
Dy O2 2.439(4) . ?
Dy O9 2.456(4) 6_565 ?
Dy O1 2.501(4) . ?
Dy C44 2.760(5) 6_565 ?
Dy C1 2.828(6) . ?
Cu N2 1.973(4) . ?
Cu N4 1.982(4) . ?
Cu N3 2.082(4) . ?
Cu N1 2.144(4) . ?
Cu Cl' 2.25(2) . ?
Cu Cl 2.2925(17) . ?
C1 O2 1.255(7) . ?
C1 O1 1.266(6) . ?
C1 C2 1.502(8) . ?
C2 C3 1.386(7) . ?
C2 C5 1.392(7) . ?
C3 C4 1.383(7) . ?
C3 H3 0.9300 . ?
C4 N1 1.335(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(7) . ?
C5 H5 0.9300 . ?
C6 N1 1.346(7) . ?
C6 C7 1.492(7) . ?
C7 N2 1.348(6) . ?
C7 C8 1.389(7) . ?
C8 C10 1.378(7) . ?
C8 H8 0.9300 . ?
C9 C11 1.360(8) . ?
C9 C10 1.368(8) . ?
C9 H9 0.9300 . ?
C10 C12 1.519(7) . ?
C11 N2 1.334(7) . ?
C11 H11 0.9300 . ?
C12 O3 1.223(7) . ?
C12 O4 1.266(6) . ?
C13 O8 1.234(7) . ?
C13 O7 1.245(7) . ?
C13 C14 1.532(8) . ?
C14 C18 1.378(8) . ?
C14 C15 1.393(7) . ?
C15 C16 1.379(7) . ?
C15 H15 0.9300 . ?
C16 N3 1.341(7) . ?
C16 C19 1.493(7) . ?
C17 N3 1.350(7) . ?
C17 C18 1.377(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 N4 1.357(6) . ?
C19 C20 1.379(7) . ?
C20 C21 1.379(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(7) . ?
C21 C44 1.510(7) . ?
C22 C23 1.366(8) . ?
C22 H22 0.9300 . ?
C23 N4 1.344(7) . ?
C23 H23 0.9300 . ?
C44 O9 1.234(7) . ?
C44 O10 1.245(7) . ?
C44 Dy 2.760(5) 6_566 ?
O4 Dy 2.252(3) 3_445 ?
O5 H5A 0.8803 . ?
O5 H5B 0.8783 . ?
O6 H6A 0.8542 . ?
O6 H6B 0.8541 . ?
O7 Dy 2.270(4) 6_556 ?
O9 Dy 2.456(4) 6_566 ?
O10 Dy 2.371(4) 6_566 ?
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
O4 Dy O7 139.05(15) 3 6 ?
O4 Dy O6 80.57(14) 3 . ?
O7 Dy O6 77.83(14) 6 . ?
O4 Dy O5 73.39(15) 3 . ?
O7 Dy O5 76.19(16) 6 . ?
O6 Dy O5 99.04(18) . . ?
O4 Dy O10 127.39(15) 3 6_565 ?
O7 Dy O10 76.24(15) 6 6_565 ?
O6 Dy O10 151.50(14) . 6_565 ?
O5 Dy O10 86.1(2) . 6_565 ?
O4 Dy O2 131.21(13) 3 . ?
O7 Dy O2 79.43(15) 6 . ?
O6 Dy O2 82.12(15) . . ?
O5 Dy O2 154.72(15) . . ?
O10 Dy O2 81.72(17) 6_565 . ?
O4 Dy O9 77.67(14) 3 6_565 ?
O7 Dy O9 128.11(15) 6 6_565 ?
O6 Dy O9 154.05(14) . 6_565 ?
O5 Dy O9 88.17(19) . 6_565 ?
O10 Dy O9 53.26(14) 6_565 6_565 ?
O2 Dy O9 101.83(17) . 6_565 ?
O4 Dy O1 80.06(13) 3 . ?
O7 Dy O1 130.70(14) 6 . ?
O6 Dy O1 83.57(14) . . ?
O5 Dy O1 152.42(14) . . ?
O10 Dy O1 104.74(16) 6_565 . ?
O2 Dy O1 52.83(12) . . ?
O9 Dy O1 78.90(16) 6_565 . ?
O4 Dy C44 102.71(15) 3 6_565 ?
O7 Dy C44 102.37(15) 6 6_565 ?
O6 Dy C44 173.81(15) . 6_565 ?
O5 Dy C44 86.97(19) . 6_565 ?
O10 Dy C44 26.71(15) 6_565 6_565 ?
O2 Dy C44 91.82(17) . 6_565 ?
O9 Dy C44 26.54(15) 6_565 6_565 ?
O1 Dy C44 91.78(15) . 6_565 ?
O4 Dy C1 105.92(15) 3 . ?
O7 Dy C1 105.02(16) 6 . ?
O6 Dy C1 82.08(15) . . ?
O5 Dy C1 178.53(17) . . ?
O10 Dy C1 93.39(18) 6_565 . ?
O2 Dy C1 26.25(15) . . ?
O9 Dy C1 90.41(17) 6_565 . ?
O1 Dy C1 26.58(14) . . ?
C44 Dy C1 91.94(16) 6_565 . ?
N2 Cu N4 171.97(18) . . ?
N2 Cu N3 93.45(17) . . ?
N4 Cu N3 80.16(17) . . ?
N2 Cu N1 79.11(17) . . ?
N4 Cu N1 97.04(18) . . ?
N3 Cu N1 99.51(17) . . ?
N2 Cu Cl' 98.6(5) . . ?
N4 Cu Cl' 89.1(5) . . ?
N3 Cu Cl' 125.1(8) . . ?
N1 Cu Cl' 135.3(8) . . ?
N2 Cu Cl 91.75(13) . . ?
N4 Cu Cl 96.18(13) . . ?
N3 Cu Cl 151.66(14) . . ?
N1 Cu Cl 108.83(14) . . ?
Cl' Cu Cl 26.6(7) . . ?
O2 C1 O1 121.4(5) . . ?
O2 C1 C2 118.8(5) . . ?
O1 C1 C2 119.8(5) . . ?
O2 C1 Dy 59.3(3) . . ?
O1 C1 Dy 62.1(3) . . ?
C2 C1 Dy 177.9(4) . . ?
C3 C2 C5 118.7(5) . . ?
C3 C2 C1 121.5(5) . . ?
C5 C2 C1 119.8(5) . . ?
C4 C3 C2 118.3(5) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
N1 C4 C3 123.2(5) . . ?
N1 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
C6 C5 C2 119.4(5) . . ?
C6 C5 H5 120.3 . . ?
C2 C5 H5 120.3 . . ?
N1 C6 C5 121.9(5) . . ?
N1 C6 C7 114.6(5) . . ?
C5 C6 C7 123.4(5) . . ?
N2 C7 C8 120.4(5) . . ?
N2 C7 C6 115.1(4) . . ?
C8 C7 C6 124.5(5) . . ?
C10 C8 C7 119.5(5) . . ?
C10 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C11 C9 C10 119.4(5) . . ?
C11 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C8 118.9(5) . . ?
C9 C10 C12 119.5(5) . . ?
C8 C10 C12 121.6(5) . . ?
N2 C11 C9 122.6(5) . . ?
N2 C11 H11 118.7 . . ?
C9 C11 H11 118.7 . . ?
O3 C12 O4 126.2(5) . . ?
O3 C12 C10 119.5(5) . . ?
O4 C12 C10 114.3(5) . . ?
O8 C13 O7 126.2(5) . . ?
O8 C13 C14 118.8(5) . . ?
O7 C13 C14 115.0(5) . . ?
C18 C14 C15 118.6(5) . . ?
C18 C14 C13 121.0(5) . . ?
C15 C14 C13 120.4(5) . . ?
C16 C15 C14 118.8(5) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
N3 C16 C15 123.1(5) . . ?
N3 C16 C19 114.7(4) . . ?
C15 C16 C19 122.1(5) . . ?
N3 C17 C18 123.0(5) . . ?
N3 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C17 C18 C14 119.2(5) . . ?
C17 C18 H18 120.4 . . ?
C14 C18 H18 120.4 . . ?
N4 C19 C20 121.2(5) . . ?
N4 C19 C16 114.6(4) . . ?
C20 C19 C16 124.2(5) . . ?
C19 C20 C21 119.3(5) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 119.3(5) . . ?
C20 C21 C44 121.1(5) . . ?
C22 C21 C44 119.5(5) . . ?
C23 C22 C21 118.5(5) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
N4 C23 C22 122.7(5) . . ?
N4 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
O9 C44 O10 121.7(5) . . ?
O9 C44 C21 119.9(5) . . ?
O10 C44 C21 118.4(5) . . ?
O9 C44 Dy 62.8(3) . 6_566 ?
O10 C44 Dy 58.9(3) . 6_566 ?
C21 C44 Dy 177.0(4) . 6_566 ?
C4 N1 C6 118.4(5) . . ?
C4 N1 Cu 128.9(4) . . ?
C6 N1 Cu 112.7(3) . . ?
C11 N2 C7 119.1(5) . . ?
C11 N2 Cu 122.8(4) . . ?
C7 N2 Cu 118.0(3) . . ?
C16 N3 C17 117.4(4) . . ?
C16 N3 Cu 113.3(3) . . ?
C17 N3 Cu 129.1(4) . . ?
C23 N4 C19 118.9(5) . . ?
C23 N4 Cu 124.8(4) . . ?
C19 N4 Cu 115.8(3) . . ?
C1 O1 Dy 91.3(3) . . ?
C1 O2 Dy 94.5(3) . . ?
C12 O4 Dy 139.4(4) . 3_445 ?
Dy O5 H5A 111.3 . . ?
Dy O5 H5B 110.2 . . ?
H5A O5 H5B 107.7 . . ?
Dy O6 H6A 109.4 . . ?
Dy O6 H6B 109.6 . . ?
H6A O6 H6B 109.3 . . ?
C13 O7 Dy 142.9(4) . 6_556 ?
C44 O9 Dy 90.6(3) . 6_566 ?
C44 O10 Dy 94.4(3) . 6_566 ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.131


data_2
_database_code_depnum_ccdc_archive 'CCDC 908530'
#TrackingRef '908530.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H50 Cu Dy2 N8 O34'
_chemical_formula_weight         1527.36
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
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'
'-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                   17.6348(11)
_cell_length_b                   16.9383(6)
_cell_length_c                   19.9934(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.770(7)
_cell_angle_gamma                90.00
_cell_volume                     5687.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.9296
_cell_measurement_theta_max      29.0797
_exptl_crystal_description       needlelike
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2260
_exptl_absorpt_coefficient_mu    3.027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95350
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      293(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  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11201
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5006
_reflns_number_gt                3064
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The (equivalent isotropic atomic displacement parameter) Ueq
is large for some disordered atoms, and therefore the isor and
eadp restraints were applied.
ISOR 0.01 0.02 C15 O5 O5' O3 O4 O3' O4' N1 O1 O1' C8
EADP O1 O1'
EADP O5 O5'
EADP O4 O4'
EADP O3 O3'
FREE O4 O7
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5006
_refine_ls_number_parameters     292
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1339
_refine_ls_wR_factor_gt          0.1200
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.93937(8) 0.2500 0.0301(3) Uani 1 2 d S . .
Dy1 Dy 0.47504(3) 0.43827(2) 0.08381(2) 0.04291(18) Uani 1 1 d . . .
C1 C 0.4891(6) 0.2807(6) 0.1233(5) 0.055(3) Uani 1 1 d . . .
C2 C 0.4958(5) 0.1930(5) 0.1398(5) 0.045(2) Uani 1 1 d . A .
C3 C 0.4296(5) 0.1483(5) 0.1319(4) 0.035(2) Uani 1 1 d . . .
H3 H 0.3793 0.1703 0.1130 0.042 Uiso 1 1 calc R A .
C4 C 0.4377(5) 0.0693(5) 0.1524(5) 0.039(2) Uani 1 1 d . A .
C5 C 0.5737(5) 0.0775(6) 0.1812(7) 0.077(4) Uani 1 1 d . A .
H5 H 0.6230 0.0525 0.1963 0.092 Uiso 1 1 calc R . .
C6 C 0.5705(6) 0.1561(6) 0.1622(5) 0.060(3) Uani 1 1 d . . .
H6 H 0.6167 0.1838 0.1641 0.072 Uiso 1 1 calc R A .
C7 C 0.3711(4) 0.0172(5) 0.1484(5) 0.041(2) Uani 1 1 d . . .
C8 C 0.2953(5) 0.0326(5) 0.1029(5) 0.053(3) Uani 1 1 d U A .
H8 H 0.2872 0.0760 0.0731 0.064 Uiso 1 1 calc R . .
C9 C 0.2314(5) -0.0164(5) 0.1015(6) 0.056(3) Uani 1 1 d . . .
C10 C 0.2481(5) -0.0813(6) 0.1480(6) 0.069(3) Uani 1 1 d . A .
H10 H 0.2079 -0.1158 0.1502 0.083 Uiso 1 1 calc R . .
C11 C 0.3256(5) -0.0925(5) 0.1901(5) 0.055(3) Uani 1 1 d . . .
H11 H 0.3368 -0.1362 0.2196 0.065 Uiso 1 1 calc R A .
C12 C 0.1498(6) -0.0008(6) 0.0529(8) 0.082(5) Uani 1 1 d . . .
N1 N 0.3841(4) -0.0450(4) 0.1905(4) 0.0419(19) Uani 1 1 d U . .
N2 N 0.5090(5) 0.0366(4) 0.1787(5) 0.069(3) Uani 1 1 d . . .
O1 O 0.5580(9) 0.3151(10) 0.1239(9) 0.044(3) Uani 0.56(2) 1 d PU A 1
O1' O 0.5420(12) 0.3290(12) 0.1507(12) 0.044(3) Uani 0.44(2) 1 d PU A 2
O2 O 0.4203(4) 0.3102(4) 0.0994(4) 0.064(2) Uani 1 1 d . A .
O5 O 0.0942(9) -0.0299(10) 0.0854(12) 0.048(3) Uani 0.53(2) 1 d PU . 1
O4 O 0.5711(13) 0.4630(11) 0.2021(9) 0.116(5) Uani 0.550(14) 1 d PU A 1
O4' O 0.5058(17) 0.4715(14) 0.2054(10) 0.116(5) Uani 0.450(14) 1 d PU A 2
O5' O 0.0926(11) -0.0254(12) 0.0503(13) 0.048(3) Uani 0.47(2) 1 d PU . 2
O6 O 0.1463(4) 0.0421(4) 0.0024(5) 0.083(3) Uani 1 1 d . . .
C13 C 0.4984(7) 0.6361(6) 0.0612(7) 0.061(3) Uani 1 1 d . . .
C14 C 0.5034(6) 0.7078(5) 0.1063(5) 0.054(3) Uani 1 1 d . A .
C15 C 0.4962(5) 0.7040(5) 0.1724(5) 0.051(3) Uani 1 1 d U . .
H15 H 0.4871 0.6554 0.1902 0.061 Uiso 1 1 calc R A .
C16 C 0.5025(5) 0.7725(5) 0.2144(4) 0.038(2) Uani 1 1 d . . .
C17 C 0.5187(6) 0.8470(6) 0.1226(5) 0.058(3) Uani 1 1 d . A .
H17 H 0.5238 0.8963 0.1041 0.070 Uiso 1 1 calc R . .
C18 C 0.5162(6) 0.7808(6) 0.0813(5) 0.059(3) Uani 1 1 d . . .
H18 H 0.5230 0.7857 0.0371 0.070 Uiso 1 1 calc R A .
N3 N 0.5140(4) 0.8430(4) 0.1884(4) 0.043(2) Uani 1 1 d . . .
O7 O 0.4711(5) 0.5733(4) 0.0860(4) 0.082(3) Uani 1 1 d . A .
O8 O 0.5198(4) 0.6393(4) 0.0097(4) 0.065(2) Uani 1 1 d . . .
O3 O 0.3577(13) 0.4652(11) 0.1265(12) 0.100(5) Uani 0.547(17) 1 d PU A 1
O3' O 0.4062(16) 0.4526(13) 0.1653(14) 0.100(5) Uani 0.453(17) 1 d PU A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0413(8) 0.0093(7) 0.0357(8) 0.000 0.0060(6) 0.000
Dy1 0.0652(3) 0.0196(2) 0.0395(3) 0.0060(2) 0.0094(2) -0.0106(2)
C1 0.064(7) 0.033(6) 0.056(6) 0.015(5) -0.001(5) -0.026(5)
C2 0.037(5) 0.030(5) 0.058(6) 0.016(5) 0.000(4) -0.010(4)
C3 0.041(5) 0.021(5) 0.038(5) 0.003(4) 0.003(4) -0.010(4)
C4 0.042(5) 0.016(5) 0.055(6) -0.003(4) 0.006(4) -0.001(4)
C5 0.028(5) 0.025(6) 0.169(13) -0.018(7) 0.017(6) -0.005(4)
C6 0.048(6) 0.059(8) 0.067(7) -0.006(6) 0.009(5) -0.027(6)
C7 0.020(4) 0.022(5) 0.074(7) 0.001(5) 0.004(4) 0.003(4)
C8 0.049(5) 0.025(5) 0.077(6) 0.023(4) 0.005(5) -0.006(4)
C9 0.035(5) 0.019(5) 0.108(9) -0.005(6) 0.011(5) 0.001(4)
C10 0.046(6) 0.030(6) 0.120(10) 0.005(6) 0.010(6) -0.013(5)
C11 0.035(5) 0.028(5) 0.081(7) 0.018(5) -0.011(5) -0.002(4)
C12 0.046(7) 0.018(6) 0.166(14) 0.013(7) 0.006(8) 0.002(5)
N1 0.040(4) 0.010(4) 0.067(5) 0.008(3) 0.005(3) -0.003(3)
N2 0.047(5) 0.012(4) 0.136(8) 0.012(5) 0.007(5) -0.001(4)
O1 0.044(5) 0.034(5) 0.046(6) 0.007(5) 0.003(4) -0.010(4)
O1' 0.044(5) 0.034(5) 0.046(6) 0.007(5) 0.003(4) -0.010(4)
O2 0.055(4) 0.034(4) 0.093(5) 0.029(4) 0.007(4) -0.016(3)
O5 0.040(4) 0.045(4) 0.058(7) 0.003(6) 0.013(6) -0.008(3)
O4 0.134(9) 0.117(8) 0.082(6) 0.006(6) 0.009(7) 0.009(8)
O4' 0.134(9) 0.117(8) 0.082(6) 0.006(6) 0.009(7) 0.009(8)
O5' 0.040(4) 0.045(4) 0.058(7) 0.003(6) 0.013(6) -0.008(3)
O6 0.043(4) 0.034(5) 0.144(8) 0.012(5) -0.014(4) 0.001(3)
C13 0.088(8) 0.018(6) 0.090(9) -0.015(6) 0.046(7) 0.003(5)
C14 0.089(7) 0.014(5) 0.065(7) 0.003(5) 0.033(6) 0.000(5)
C15 0.065(5) 0.016(4) 0.073(6) 0.004(4) 0.023(5) -0.005(4)
C16 0.050(5) 0.011(4) 0.052(5) 0.005(4) 0.016(5) -0.007(4)
C17 0.081(7) 0.035(6) 0.057(7) -0.001(5) 0.020(6) -0.011(5)
C18 0.092(8) 0.026(6) 0.052(6) -0.005(5) 0.014(6) -0.015(5)
N3 0.053(5) 0.009(4) 0.060(5) 0.002(4) 0.007(4) -0.004(3)
O7 0.127(7) 0.025(4) 0.116(7) -0.010(4) 0.070(6) 0.000(4)
O8 0.102(5) 0.027(4) 0.083(5) -0.017(4) 0.054(5) -0.013(4)
O3 0.105(9) 0.098(7) 0.113(9) -0.009(6) 0.059(7) -0.011(7)
O3' 0.105(9) 0.098(7) 0.113(9) -0.009(6) 0.059(7) -0.011(7)
_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
Cu1 N1 2.044(7) 1_565 ?
Cu1 N1 2.044(7) 2_665 ?
Cu1 N3 2.104(7) . ?
Cu1 N3 2.104(7) 2_655 ?
Cu1 N2 2.216(9) 1_565 ?
Cu1 N2 2.216(9) 2_665 ?
Dy1 O5 2.161(16) 3 ?
Dy1 O7 2.288(7) . ?
Dy1 O8 2.310(7) 5_665 ?
Dy1 O3' 2.32(2) . ?
Dy1 O6 2.326(7) 7 ?
Dy1 O1' 2.376(19) . ?
Dy1 O4' 2.39(2) . ?
Dy1 O2 2.432(6) . ?
Dy1 O5' 2.44(2) 3 ?
Dy1 O4 2.489(17) . ?
Dy1 O3 2.509(17) . ?
Dy1 O1 2.534(16) . ?
C1 O1' 1.24(2) . ?
C1 O2 1.263(11) . ?
C1 O1 1.344(18) . ?
C1 C2 1.518(12) . ?
C2 C3 1.359(10) . ?
C2 C6 1.404(12) . ?
C3 C4 1.395(11) . ?
C3 H3 0.9300 . ?
C4 N2 1.328(10) . ?
C4 C7 1.450(11) . ?
C5 N2 1.322(11) . ?
C5 C6 1.381(13) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.324(10) . ?
C7 C8 1.394(11) . ?
C8 C9 1.393(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.411(14) . ?
C9 C12 1.494(13) . ?
C10 C11 1.382(11) . ?
C10 H10 0.9300 . ?
C11 N1 1.306(10) . ?
C11 H11 0.9300 . ?
C12 O5' 1.08(2) . ?
C12 O6 1.230(14) . ?
C12 O5 1.42(2) . ?
N1 Cu1 2.044(6) 1_545 ?
N2 Cu1 2.216(9) 1_545 ?
O5 Dy1 2.161(16) 3_445 ?
O4' O3' 1.72(4) . ?
O5' Dy1 2.44(2) 3_445 ?
O6 Dy1 2.326(7) 7 ?
C13 O8 1.201(12) . ?
C13 O7 1.325(12) . ?
C13 C14 1.498(13) . ?
C14 C15 1.368(13) . ?
C14 C18 1.379(12) . ?
C15 C16 1.417(12) . ?
C15 H15 0.9300 . ?
C16 N3 1.343(10) . ?
C16 C16 1.451(16) 2_655 ?
C17 N3 1.344(11) . ?
C17 C18 1.386(13) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
O8 Dy1 2.310(7) 5_665 ?
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
N1 Cu1 N1 165.1(4) 1_565 2_665 ?
N1 Cu1 N3 92.0(3) 1_565 . ?
N1 Cu1 N3 99.6(3) 2_665 . ?
N1 Cu1 N3 99.6(3) 1_565 2_655 ?
N1 Cu1 N3 92.0(3) 2_665 2_655 ?
N3 Cu1 N3 78.2(4) . 2_655 ?
N1 Cu1 N2 77.6(3) 1_565 1_565 ?
N1 Cu1 N2 91.3(3) 2_665 1_565 ?
N3 Cu1 N2 99.0(3) . 1_565 ?
N3 Cu1 N2 176.0(3) 2_655 1_565 ?
N1 Cu1 N2 91.3(3) 1_565 2_665 ?
N1 Cu1 N2 77.6(3) 2_665 2_665 ?
N3 Cu1 N2 176.0(3) . 2_665 ?
N3 Cu1 N2 99.0(3) 2_655 2_665 ?
N2 Cu1 N2 84.0(5) 1_565 2_665 ?
O5 Dy1 O7 77.6(5) 3 . ?
O5 Dy1 O8 82.8(6) 3 5_665 ?
O7 Dy1 O8 126.4(3) . 5_665 ?
O5 Dy1 O3' 132.7(9) 3 . ?
O7 Dy1 O3' 81.7(6) . . ?
O8 Dy1 O3' 141.8(6) 5_665 . ?
O5 Dy1 O6 130.2(6) 3 7 ?
O7 Dy1 O6 81.1(3) . 7 ?
O8 Dy1 O6 74.7(3) 5_665 7 ?
O3' Dy1 O6 86.9(8) . 7 ?
O5 Dy1 O1' 82.6(7) 3 . ?
O7 Dy1 O1' 141.3(5) . . ?
O8 Dy1 O1' 83.0(7) 5_665 . ?
O3' Dy1 O1' 87.9(10) . . ?
O6 Dy1 O1' 135.7(5) 7 . ?
O5 Dy1 O4' 90.5(9) 3 . ?
O7 Dy1 O4' 75.1(6) . . ?
O8 Dy1 O4' 154.7(6) 5_665 . ?
O3' Dy1 O4' 42.9(9) . . ?
O6 Dy1 O4' 126.3(7) 7 . ?
O1' Dy1 O4' 72.0(8) . . ?
O5 Dy1 O2 130.0(5) 3 . ?
O7 Dy1 O2 150.8(3) . . ?
O8 Dy1 O2 73.2(3) 5_665 . ?
O3' Dy1 O2 72.0(6) . . ?
O6 Dy1 O2 84.9(2) 7 . ?
O1' Dy1 O2 51.8(5) . . ?
O4' Dy1 O2 93.2(6) . . ?
O5 Dy1 O5' 15.9(5) 3 3 ?
O7 Dy1 O5' 77.7(5) . 3 ?
O8 Dy1 O5' 71.0(5) 5_665 3 ?
O3' Dy1 O5' 146.6(8) . 3 ?
O6 Dy1 O5' 115.2(6) 7 3 ?
O1' Dy1 O5' 91.9(8) . 3 ?
O4' Dy1 O5' 105.7(9) . 3 ?
O2 Dy1 O5' 131.5(5) . 3 ?
O5 Dy1 O4 64.4(8) 3 . ?
O7 Dy1 O4 80.2(5) . . ?
O8 Dy1 O4 133.0(6) 5_665 . ?
O3' Dy1 O4 70.5(8) . . ?
O6 Dy1 O4 152.3(6) 7 . ?
O1' Dy1 O4 61.2(7) . . ?
O4' Dy1 O4 27.9(6) . . ?
O2 Dy1 O4 102.1(5) . . ?
O5' Dy1 O4 80.2(8) 3 . ?
O5 Dy1 O3 148.1(7) 3 . ?
O7 Dy1 O3 77.2(5) . . ?
O8 Dy1 O3 128.3(5) 5_665 . ?
O3' Dy1 O3 23.1(6) . . ?
O6 Dy1 O3 63.8(6) 7 . ?
O1' Dy1 O3 105.6(8) . . ?
O4' Dy1 O3 64.3(9) . . ?
O2 Dy1 O3 73.6(5) . . ?
O5' Dy1 O3 154.7(6) 3 . ?
O4 Dy1 O3 92.2(7) . . ?
O5 Dy1 O1 74.7(6) 3 . ?
O7 Dy1 O1 146.6(4) . . ?
O8 Dy1 O1 68.1(5) 5_665 . ?
O3' Dy1 O1 103.8(8) . . ?
O6 Dy1 O1 131.6(4) 7 . ?
O1' Dy1 O1 16.4(5) . . ?
O4' Dy1 O1 86.7(8) . . ?
O2 Dy1 O1 55.8(4) . . ?
O5' Dy1 O1 80.7(6) 3 . ?
O4 Dy1 O1 71.2(6) . . ?
O3 Dy1 O1 119.9(7) . . ?
O1' C1 O2 114.4(13) . . ?
O1' C1 O1 32.0(9) . . ?
O2 C1 O1 126.4(10) . . ?
O1' C1 C2 123.6(12) . . ?
O2 C1 C2 118.1(8) . . ?
O1 C1 C2 114.3(11) . . ?
O1' C1 Dy1 58.6(9) . . ?
O2 C1 Dy1 61.3(5) . . ?
O1 C1 Dy1 65.6(8) . . ?
C2 C1 Dy1 176.2(7) . . ?
C3 C2 C6 118.6(8) . . ?
C3 C2 C1 120.9(8) . . ?
C6 C2 C1 120.6(8) . . ?
C2 C3 C4 119.6(8) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
N2 C4 C3 121.0(8) . . ?
N2 C4 C7 114.9(7) . . ?
C3 C4 C7 124.0(8) . . ?
N2 C5 C6 122.1(9) . . ?
N2 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C2 118.3(9) . . ?
C5 C6 H6 120.9 . . ?
C2 C6 H6 120.9 . . ?
N1 C7 C8 120.6(8) . . ?
N1 C7 C4 118.0(7) . . ?
C8 C7 C4 121.4(8) . . ?
C9 C8 C7 120.8(9) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 116.4(8) . . ?
C8 C9 C12 121.4(9) . . ?
C10 C9 C12 122.2(9) . . ?
C11 C10 C9 118.5(9) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
N1 C11 C10 123.4(9) . . ?
N1 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
O5' C12 O6 112.1(17) . . ?
O5' C12 O5 28.5(12) . . ?
O6 C12 O5 135.4(12) . . ?
O5' C12 C9 131.7(18) . . ?
O6 C12 C9 115.8(11) . . ?
O5 C12 C9 107.6(13) . . ?
C11 N1 C7 120.3(7) . . ?
C11 N1 Cu1 124.8(6) . 1_545 ?
C7 N1 Cu1 114.9(5) . 1_545 ?
C5 N2 C4 120.0(8) . . ?
C5 N2 Cu1 126.5(7) . 1_545 ?
C4 N2 Cu1 108.6(6) . 1_545 ?
C1 O1 Dy1 85.5(9) . . ?
C1 O1' Dy1 95.0(10) . . ?
C1 O2 Dy1 91.6(5) . . ?
C12 O5 Dy1 152.2(14) . 3_445 ?
O3' O4' Dy1 66.5(10) . . ?
C12 O5' Dy1 161(2) . 3_445 ?
C12 O6 Dy1 119.8(7) . 7 ?
O8 C13 O7 127.1(10) . . ?
O8 C13 C14 120.2(10) . . ?
O7 C13 C14 112.8(10) . . ?
C15 C14 C18 117.8(9) . . ?
C15 C14 C13 122.5(9) . . ?
C18 C14 C13 119.7(10) . . ?
C14 C15 C16 121.4(9) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
N3 C16 C15 119.5(8) . . ?
N3 C16 C16 116.2(5) . 2_655 ?
C15 C16 C16 124.3(5) . 2_655 ?
N3 C17 C18 122.9(9) . . ?
N3 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C14 C18 C17 119.2(10) . . ?
C14 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C16 N3 C17 119.1(8) . . ?
C16 N3 Cu1 113.9(6) . . ?
C17 N3 Cu1 125.9(6) . . ?
C13 O7 Dy1 141.1(7) . . ?
C13 O8 Dy1 140.2(7) . 5_665 ?
O4' O3' Dy1 70.7(10) . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Dy1 C1 O1' 38.6(17) 3 . . . ?
O7 Dy1 C1 O1' -53(2) . . . . ?
O8 Dy1 C1 O1' 115.7(16) 5_665 . . . ?
O3' Dy1 C1 O1' -94.3(17) . . . . ?
O6 Dy1 C1 O1' -179.4(16) 7 . . . ?
O4' Dy1 C1 O1' -51.4(17) . . . . ?
O2 Dy1 C1 O1' -152.5(18) . . . . ?
O5' Dy1 C1 O1' 54.5(17) 3 . . . ?
O4 Dy1 C1 O1' -23.5(17) . . . . ?
O3 Dy1 C1 O1' -115.3(17) . . . . ?
O1 Dy1 C1 O1' 35.4(11) . . . . ?
O5 Dy1 C1 O2 -168.9(8) 3 . . . ?
O7 Dy1 C1 O2 99.2(11) . . . . ?
O8 Dy1 C1 O2 -91.8(6) 5_665 . . . ?
O3' Dy1 C1 O2 58.2(9) . . . . ?
O6 Dy1 C1 O2 -26.9(7) 7 . . . ?
O1' Dy1 C1 O2 152.5(18) . . . . ?
O4' Dy1 C1 O2 101.1(9) . . . . ?
O5' Dy1 C1 O2 -153.0(8) 3 . . . ?
O4 Dy1 C1 O2 128.9(8) . . . . ?
O3 Dy1 C1 O2 37.1(8) . . . . ?
O1 Dy1 C1 O2 -172.1(13) . . . . ?
O5 Dy1 C1 O1 3.2(12) 3 . . . ?
O7 Dy1 C1 O1 -88.7(15) . . . . ?
O8 Dy1 C1 O1 80.3(10) 5_665 . . . ?
O3' Dy1 C1 O1 -129.7(12) . . . . ?
O6 Dy1 C1 O1 145.2(10) 7 . . . ?
O1' Dy1 C1 O1 -35.4(11) . . . . ?
O4' Dy1 C1 O1 -86.8(13) . . . . ?
O2 Dy1 C1 O1 172.1(13) . . . . ?
O5' Dy1 C1 O1 19.1(12) 3 . . . ?
O4 Dy1 C1 O1 -59.0(12) . . . . ?
O3 Dy1 C1 O1 -150.8(11) . . . . ?
O5 Dy1 C1 C2 -88(11) 3 . . . ?
O7 Dy1 C1 C2 -179(100) . . . . ?
O8 Dy1 C1 C2 -10(11) 5_665 . . . ?
O3' Dy1 C1 C2 140(11) . . . . ?
O6 Dy1 C1 C2 54(11) 7 . . . ?
O1' Dy1 C1 C2 -126(11) . . . . ?
O4' Dy1 C1 C2 -178(100) . . . . ?
O2 Dy1 C1 C2 81(11) . . . . ?
O5' Dy1 C1 C2 -72(11) 3 . . . ?
O4 Dy1 C1 C2 -150(11) . . . . ?
O3 Dy1 C1 C2 118(11) . . . . ?
O1 Dy1 C1 C2 -91(11) . . . . ?
O1' C1 C2 C3 153.7(18) . . . . ?
O2 C1 C2 C3 -2.8(15) . . . . ?
O1 C1 C2 C3 -171.1(12) . . . . ?
Dy1 C1 C2 C3 -82(11) . . . . ?
O1' C1 C2 C6 -28(2) . . . . ?
O2 C1 C2 C6 175.8(9) . . . . ?
O1 C1 C2 C6 7.5(16) . . . . ?
Dy1 C1 C2 C6 97(11) . . . . ?
C6 C2 C3 C4 6.1(14) . . . . ?
C1 C2 C3 C4 -175.3(9) . . . . ?
C2 C3 C4 N2 -0.9(14) . . . . ?
C2 C3 C4 C7 177.9(9) . . . . ?
N2 C5 C6 C2 0.3(18) . . . . ?
C3 C2 C6 C5 -5.8(15) . . . . ?
C1 C2 C6 C5 175.6(10) . . . . ?
N2 C4 C7 N1 22.6(13) . . . . ?
C3 C4 C7 N1 -156.3(9) . . . . ?
N2 C4 C7 C8 -158.8(10) . . . . ?
C3 C4 C7 C8 22.3(15) . . . . ?
N1 C7 C8 C9 1.0(16) . . . . ?
C4 C7 C8 C9 -177.6(9) . . . . ?
C7 C8 C9 C10 -0.2(16) . . . . ?
C7 C8 C9 C12 -179.8(10) . . . . ?
C8 C9 C10 C11 -1.1(16) . . . . ?
C12 C9 C10 C11 178.5(11) . . . . ?
C9 C10 C11 N1 1.8(18) . . . . ?
C8 C9 C12 O5' -168(2) . . . . ?
C10 C9 C12 O5' 12(3) . . . . ?
C8 C9 C12 O6 19.5(17) . . . . ?
C10 C9 C12 O6 -160.1(11) . . . . ?
C8 C9 C12 O5 -150.5(12) . . . . ?
C10 C9 C12 O5 30.0(16) . . . . ?
C10 C11 N1 C7 -1.1(16) . . . . ?
C10 C11 N1 Cu1 -178.4(8) . . . 1_545 ?
C8 C7 N1 C11 -0.3(15) . . . . ?
C4 C7 N1 C11 178.3(9) . . . . ?
C8 C7 N1 Cu1 177.3(7) . . . 1_545 ?
C4 C7 N1 Cu1 -4.1(11) . . . 1_545 ?
C6 C5 N2 C4 5.0(19) . . . . ?
C6 C5 N2 Cu1 -147.3(10) . . . 1_545 ?
C3 C4 N2 C5 -4.7(16) . . . . ?
C7 C4 N2 C5 176.3(10) . . . . ?
C3 C4 N2 Cu1 152.0(7) . . . 1_545 ?
C7 C4 N2 Cu1 -26.9(10) . . . 1_545 ?
O1' C1 O1 Dy1 -69(2) . . . . ?
O2 C1 O1 Dy1 8.6(15) . . . . ?
C2 C1 O1 Dy1 175.9(8) . . . . ?
O5 Dy1 O1 C1 -176.8(12) 3 . . . ?
O7 Dy1 O1 C1 148.2(7) . . . . ?
O8 Dy1 O1 C1 -88.5(9) 5_665 . . . ?
O3' Dy1 O1 C1 52.2(12) . . . . ?
O6 Dy1 O1 C1 -46.1(13) 7 . . . ?
O1' Dy1 O1 C1 66(2) . . . . ?
O4' Dy1 O1 C1 91.8(12) . . . . ?
O2 Dy1 O1 C1 -4.3(7) . . . . ?
O5' Dy1 O1 C1 -161.6(11) 3 . . . ?
O4 Dy1 O1 C1 115.6(12) . . . . ?
O3 Dy1 O1 C1 34.1(12) . . . . ?
O2 C1 O1' Dy1 -26.4(16) . . . . ?
O1 C1 O1' Dy1 94(2) . . . . ?
C2 C1 O1' Dy1 176.3(10) . . . . ?
O5 Dy1 O1' C1 -142.3(16) 3 . . . ?
O7 Dy1 O1' C1 158.2(9) . . . . ?
O8 Dy1 O1' C1 -58.6(14) 5_665 . . . ?
O3' Dy1 O1' C1 84.2(16) . . . . ?
O6 Dy1 O1' C1 1(2) 7 . . . ?
O4' Dy1 O1' C1 124.8(17) . . . . ?
O2 Dy1 O1' C1 15.5(10) . . . . ?
O5' Dy1 O1' C1 -129.2(15) 3 . . . ?
O4 Dy1 O1' C1 153.0(19) . . . . ?
O3 Dy1 O1' C1 69.2(16) . . . . ?
O1 Dy1 O1' C1 -83(3) . . . . ?
O1' C1 O2 Dy1 25.7(15) . . . . ?
O1 C1 O2 Dy1 -9.0(15) . . . . ?
C2 C1 O2 Dy1 -175.8(8) . . . . ?
O5 Dy1 O2 C1 14.1(10) 3 . . . ?
O7 Dy1 O2 C1 -144.0(7) . . . . ?
O8 Dy1 O2 C1 79.1(6) 5_665 . . . ?
O3' Dy1 O2 C1 -117.0(10) . . . . ?
O6 Dy1 O2 C1 154.6(6) 7 . . . ?
O1' Dy1 O2 C1 -15.1(10) . . . . ?
O4' Dy1 O2 C1 -79.2(9) . . . . ?
O5' Dy1 O2 C1 35.2(10) 3 . . . ?
O4 Dy1 O2 C1 -52.4(8) . . . . ?
O3 Dy1 O2 C1 -141.2(8) . . . . ?
O1 Dy1 O2 C1 4.6(8) . . . . ?
O5' C12 O5 Dy1 -18(2) . . . 3_445 ?
O6 C12 O5 Dy1 24(4) . . . 3_445 ?
C9 C12 O5 Dy1 -169(2) . . . 3_445 ?
O5 Dy1 O4' O3' 170.9(11) 3 . . . ?
O7 Dy1 O4' O3' 93.9(11) . . . . ?
O8 Dy1 O4' O3' -115.1(17) 5_665 . . . ?
O6 Dy1 O4' O3' 27.1(13) 7 . . . ?
O1' Dy1 O4' O3' -107.0(12) . . . . ?
O2 Dy1 O4' O3' -59.0(11) . . . . ?
O5' Dy1 O4' O3' 166.2(11) 3 . . . ?
O4 Dy1 O4' O3' -169(2) . . . . ?
O3 Dy1 O4' O3' 11.1(11) . . . . ?
O1 Dy1 O4' O3' -114.5(11) . . . . ?
O6 C12 O5' Dy1 -127(5) . . . 3_445 ?
O5 C12 O5' Dy1 23(3) . . . 3_445 ?
C9 C12 O5' Dy1 61(6) . . . 3_445 ?
O5' C12 O6 Dy1 0(2) . . . 7 ?
O5 C12 O6 Dy1 -20(2) . . . 7 ?
C9 C12 O6 Dy1 173.9(7) . . . 7 ?
O8 C13 C14 C15 -165.7(10) . . . . ?
O7 C13 C14 C15 12.5(15) . . . . ?
O8 C13 C14 C18 14.0(17) . . . . ?
O7 C13 C14 C18 -167.8(10) . . . . ?
C18 C14 C15 C16 -0.7(15) . . . . ?
C13 C14 C15 C16 179.0(9) . . . . ?
C14 C15 C16 N3 1.4(14) . . . . ?
C14 C15 C16 C16 -178.3(10) . . . 2_655 ?
C15 C14 C18 C17 -2.0(16) . . . . ?
C13 C14 C18 C17 178.3(9) . . . . ?
N3 C17 C18 C14 4.2(16) . . . . ?
C15 C16 N3 C17 0.6(13) . . . . ?
C16 C16 N3 C17 -179.7(9) 2_655 . . . ?
C15 C16 N3 Cu1 169.0(6) . . . . ?
C16 C16 N3 Cu1 -11.3(12) 2_655 . . . ?
C18 C17 N3 C16 -3.4(15) . . . . ?
C18 C17 N3 Cu1 -170.3(7) . . . . ?
N1 Cu1 N3 C16 -95.3(6) 1_565 . . . ?
N1 Cu1 N3 C16 94.2(6) 2_665 . . . ?
N3 Cu1 N3 C16 4.1(4) 2_655 . . . ?
N2 Cu1 N3 C16 -173.0(6) 1_565 . . . ?
N2 Cu1 N3 C16 50(4) 2_665 . . . ?
N1 Cu1 N3 C17 72.2(8) 1_565 . . . ?
N1 Cu1 N3 C17 -98.4(8) 2_665 . . . ?
N3 Cu1 N3 C17 171.5(9) 2_655 . . . ?
N2 Cu1 N3 C17 -5.5(8) 1_565 . . . ?
N2 Cu1 N3 C17 -142(4) 2_665 . . . ?
O8 C13 O7 Dy1 23(2) . . . . ?
C14 C13 O7 Dy1 -154.7(8) . . . . ?
O5 Dy1 O7 C13 36.8(13) 3 . . . ?
O8 Dy1 O7 C13 -34.5(13) 5_665 . . . ?
O3' Dy1 O7 C13 174.0(14) . . . . ?
O6 Dy1 O7 C13 -97.9(12) 7 . . . ?
O1' Dy1 O7 C13 97.9(16) . . . . ?
O4' Dy1 O7 C13 130.7(14) . . . . ?
O2 Dy1 O7 C13 -160.2(10) . . . . ?
O5' Dy1 O7 C13 20.5(13) 3 . . . ?
O4 Dy1 O7 C13 102.5(13) . . . . ?
O3 Dy1 O7 C13 -162.9(14) . . . . ?
O1 Dy1 O7 C13 71.3(16) . . . . ?
O7 C13 O8 Dy1 6(2) . . . 5_665 ?
C14 C13 O8 Dy1 -176.1(7) . . . 5_665 ?
O5 Dy1 O3' O4' -12.4(16) 3 . . . ?
O7 Dy1 O3' O4' -77.0(10) . . . . ?
O8 Dy1 O3' O4' 141.3(10) 5_665 . . . ?
O6 Dy1 O3' O4' -158.5(11) 7 . . . ?
O1' Dy1 O3' O4' 65.5(11) . . . . ?
O2 Dy1 O3' O4' 115.9(12) . . . . ?
O5' Dy1 O3' O4' -25(2) 3 . . . ?
O4 Dy1 O3' O4' 5.4(11) . . . . ?
O3 Dy1 O3' O4' -154(3) . . . . ?
O1 Dy1 O3' O4' 69.4(11) . . . . ?
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.998
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.142
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.369 -0.065 0.319 2600 739 ' '
_platon_squeeze_details          
;
The squeezed electron number is 739 for four unit,
which is consistent with two NO3- and twelve free
H2O. Simultaneously, the elemental analyses of C, H,
and N are close to that of calculated according to the
molecular formula.
;