 

 
#==========================================================================
data_global
#==========================================================================

_audit_creation_method           SHELXL-97
_audit_creation_date             '9 November 2005'

#========================================================================== 


# SUBMISSION DETAILS

_publ_contact_author_name        'Keith. S. Murray'
_publ_contact_author_address     
; School of Chemistry, 171 
  Monash university, 
  Vic 3800, 
  Australia
;
_publ_contact_author_email       Keith.murray@sci.monash.edu.au
_publ_contact_author_phone       +61-3-9905-4512
_publ_contact_author_fax         +61-3-9905-4597
loop_
_publ_author_name
_publ_author_address

'Langley, Stuart K.'
; School of Chemistry, 
  Monash University, 
  PO Box 23, 
  VIC 3800, 
  Australia
;
'Chilton, Nicholas F.'
; School of Chemistry, 
  Monash University, 
  PO Box 23, 
  VIC 3800, 
  Australia
;
'Ungur, Liviu'  
; Department of quantum and physical chemistry, 
  Katholieke Universiteit Leuven, 
  Celestijnenlaan 200F, 
  3001 Heverlee, 
  Belgium
;
'Moubaraki, Boujemaa'  
; School of Chemistry, 
  Monash University, 
  PO Box 23, 
  VIC 3800, 
  Australia
;
'Wernsdorfer, Wolfgang'
CNRS
Institut Neel
25 avenue des Martyrs
bâtiment D
BP 166
38042 Grenoble cedex 9
;
'Chibotaru, Liviu F.'
; Department of quantum and physical chemistry, 
  Katholieke Universiteit Leuven, 
  Celestijnenlaan 200F, 
  3001 Heverlee, 
  Belgium
;
'Murray, Keith S.'  
; School of Chemistry, 
  Monash University, 
  PO Box 23, 
  VIC 3800, 
  Australia
;

_publ_contact_letter             
;
;

_publ_requested_journal          'Inorganic Chemistry'
_publ_requested_category         ?
_publ_section_title              
;
Single molecule magnetism in a family of related {CoIII2DyIII2} butterfly
complexes: Effects of ligand replacement on the dynamics of relaxation.
;

_publ_section_abstract           
;
;

_publ_section_comment            
; 
;

_publ_section_exptl_prep         
;
;

_publ_section_exptl_refinement
;
The structure was run at the australian synchrotron in which we were only
able to perform a 360 degree phi scan.
The stucture was solved by direct methods, with the asymmetric unit
containing half the cluster with a nitrate counter ion.
All atoms were refined anisotropically, with the H atoms placed
in calculated positions, except the H-atoms of the coordinated
MeOH molecules which were found. Bond length restraints (DFIX) 
were placed on these H-atoms. The large residual electron density is found 0.9 A
from the Dy(III) ion.    

;

_publ_section_references
;Bruker (1997) SMART (Version 5.054) and SAINT-Plus 
(Version 6.45). Bruker AXS Inc., Madison, Wisconsin, USA.

Bruker (2001) XCIF (Version 6.12). Bruker AXS Inc., Madison, Wisconsin, USA.

Bruno, I. J., Cole, J. C., Edgington, P. R., Kessler, M., Macrae, C. F., 
McCabe, P., Pearson, J. and Taylor, R. (2002) Acta Cryst., B58, 389--397. 

Farrugia, L. J. (1997) J. Appl. Cryst., 30, 565--565.

Sheldrick, G. M. (1990) Acta Cryst., A46, 467--473.

Sheldrick, G. M. (1997) SHELXL97., University of Gottingen, Germany.

Sheldrick, G. M. (1996) SADABS., University of Gottingen, Germany. 
;

_publ_section_figure_captions
;    
;

_publ_section_table_legends
;
;
_chemical_name_systematic
;
 ?
;  

_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C42 H60 Co2 Dy2 N4 O24' 
_chemical_formula_weight          1447.80 
 
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' 
 'Co'  'Co'   0.3494   0.9721 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Dy'  'Dy'  -0.1892   4.4098 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    p21/n 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    8.1910(16) 
_cell_length_b                    17.672(4) 
_cell_length_c                    17.370(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  97.10(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      2495.1(10) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     4373 
_cell_measurement_theta_min       2.59 
_cell_measurement_theta_max       24.99 
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             purple 
_exptl_crystal_size_max           0.05 
_exptl_crystal_size_mid           0.02 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.927 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1436 
_exptl_absorpt_coefficient_mu     3.703 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.8365 
_exptl_absorpt_correction_T_max   0.9296 
_exptl_absorpt_process_details    SADABS
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71070 
_diffrn_radiation_type            synchrotron
_diffrn_radiation_source          '3BM1 dipole'
_diffrn_radiation_monochromator   'double crystal' 
_diffrn_measurement_device_type   'synchrotron'    
_diffrn_measurement_method        'scans in phi'    
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             29963 
_diffrn_reflns_av_R_equivalents   0.0291 
_diffrn_reflns_av_sigmaI/netI     0.0161 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          2.59 
_diffrn_reflns_theta_max          24.99 
_reflns_number_total              4373 
_reflns_number_gt                 4190 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Blu-Ice (McPhillips et al, 2002)'       
_computing_cell_refinement        'XDS (Kabsch, 1993)'   
_computing_data_reduction         'XDS (Kabsch, 1993)'   
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'X-SEED'    
_computing_publication_material   'XCIF V6.12 (BrukerAXS, 2001).'   
 
 
_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.
The structure was run at the australian synchrotron in which we were only
able to perform a 360 degree phi scan.
The stucture was solved by direct methods, with the asymmetric unit
containing half the cluster with a nitrate counter ion.
All atoms were refined anisotropically, with the H atoms placed
in calculated positions, except the H-atoms of the coordinated
MeOH molecules which were found. Bond length restraints (DFIX) 
were placed on these H-atoms. The large residual electron density is found 0.9 A
from the Dy(III) ion.    
; 
 
_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)+(0.0464P)²+77.9961P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4373 
_refine_ls_number_parameters      347 
_refine_ls_number_restraints      2 
_refine_ls_R_factor_all           0.0933 
_refine_ls_R_factor_gt            0.0909 
_refine_ls_wR_factor_ref          0.2041 
_refine_ls_wR_factor_gt           0.2028 
_refine_ls_goodness_of_fit_ref    1.122 
_refine_ls_restrained_S_all       1.122 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Dy1 Dy 0.95245(9) 0.05730(4) 0.09490(4) 0.0469(3) Uani 1 1 d . . . 
Co1 Co 0.9586(2) 0.12212(10) -0.07999(10) 0.0395(4) Uani 1 1 d . . . 
O1 O 0.7513(17) 0.0548(8) 0.1861(7) 0.075(4) Uani 1 1 d D . . 
O1S O 0.8439(17) 0.3015(8) -0.2261(10) 0.092(5) Uani 1 1 d . . . 
O2 O 1.0450(15) 0.1628(7) 0.1821(7) 0.067(3) Uani 1 1 d D . . 
O2S O 1.0984(17) 0.3291(10) -0.2327(12) 0.119(7) Uani 1 1 d . . . 
O3 O 0.8640(11) 0.0317(6) -0.0402(6) 0.046(2) Uani 1 1 d . . . 
O3S O 0.904(2) 0.3702(9) -0.3190(9) 0.112(6) Uani 1 1 d . . . 
O4 O 1.0737(11) 0.1387(6) 0.0197(6) 0.052(2) Uani 1 1 d . . . 
O5 O 1.1334(12) 0.0626(6) -0.1068(6) 0.052(2) Uani 1 1 d . . . 
O6 O 0.7488(11) 0.1499(5) 0.0612(6) 0.047(2) Uani 1 1 d . . . 
O7 O 0.7860(12) 0.1887(6) -0.0588(5) 0.047(2) Uani 1 1 d . . . 
O8 O 0.8359(12) 0.1125(6) -0.1822(6) 0.050(2) Uani 1 1 d . . . 
O9 O 0.8713(13) -0.0115(6) -0.2017(6) 0.056(3) Uani 1 1 d . . . 
N1 N 1.0767(16) 0.2089(7) -0.1142(8) 0.051(3) Uani 1 1 d . . . 
N1S N 0.947(2) 0.3329(10) -0.2593(9) 0.075(4) Uani 1 1 d . . . 
C1 C 0.759(3) 0.0115(13) 0.2579(13) 0.092(7) Uani 1 1 d . . . 
H1A H 0.8725 -0.0049 0.2737 0.138 Uiso 1 1 calc R . . 
H1B H 0.6875 -0.0330 0.2496 0.138 Uiso 1 1 calc R . . 
H1C H 0.7220 0.0432 0.2987 0.138 Uiso 1 1 calc R . . 
C2 C 0.963(3) 0.1885(15) 0.2416(13) 0.101(8) Uani 1 1 d . . . 
H2A H 0.8757 0.1528 0.2500 0.152 Uiso 1 1 calc R . . 
H2B H 0.9155 0.2382 0.2280 0.152 Uiso 1 1 calc R . . 
H2C H 1.0409 0.1926 0.2891 0.152 Uiso 1 1 calc R . . 
C3 C 0.6927(17) 0.0184(9) -0.0549(9) 0.050(3) Uani 1 1 d . . . 
H3A H 0.6392 0.0617 -0.0830 0.075 Uiso 1 1 calc R . . 
H3B H 0.6477 0.0119 -0.0056 0.075 Uiso 1 1 calc R . . 
H3C H 0.6724 -0.0274 -0.0863 0.075 Uiso 1 1 calc R . . 
C4 C 1.177(2) 0.2039(11) 0.0252(10) 0.073(5) Uani 1 1 d . . . 
H4A H 1.2930 0.1888 0.0234 0.087 Uiso 1 1 calc R . . 
H4B H 1.1699 0.2306 0.0747 0.087 Uiso 1 1 calc R . . 
C5 C 1.119(3) 0.2561(11) -0.0435(10) 0.076(5) Uani 1 1 d . . . 
H5A H 1.0215 0.2852 -0.0323 0.091 Uiso 1 1 calc R . . 
H5B H 1.2074 0.2923 -0.0519 0.091 Uiso 1 1 calc R . . 
C6 C 1.2169(19) 0.1791(10) -0.1502(10) 0.062(4) Uani 1 1 d . . . 
H6A H 1.1821 0.1686 -0.2058 0.074 Uiso 1 1 calc R . . 
H6B H 1.3060 0.2172 -0.1466 0.074 Uiso 1 1 calc R . . 
C7 C 1.278(2) 0.1101(11) -0.1115(13) 0.076(5) Uani 1 1 d . . . 
H7A H 1.3335 0.1214 -0.0590 0.091 Uiso 1 1 calc R . . 
H7B H 1.3564 0.0843 -0.1415 0.091 Uiso 1 1 calc R . . 
C8 C 0.7294(17) 0.1961(8) 0.0050(9) 0.047(3) Uani 1 1 d . . . 
C9 C 0.6287(17) 0.2669(8) 0.0147(10) 0.051(4) Uani 1 1 d . . . 
C10 C 0.5629(18) 0.2788(9) 0.0841(10) 0.055(4) Uani 1 1 d . . . 
H10 H 0.5786 0.2426 0.1248 0.066 Uiso 1 1 calc R . . 
C11 C 0.475(2) 0.3438(10) 0.0923(12) 0.065(5) Uani 1 1 d . . . 
H11 H 0.4291 0.3520 0.1392 0.079 Uiso 1 1 calc R . . 
C12 C 0.453(2) 0.3951(11) 0.0369(14) 0.077(6) Uani 1 1 d . . . 
H12 H 0.3935 0.4398 0.0451 0.092 Uiso 1 1 calc R . . 
C13 C 0.517(2) 0.3849(9) -0.0345(13) 0.071(5) Uani 1 1 d . . . 
H13 H 0.4988 0.4218 -0.0743 0.085 Uiso 1 1 calc R . . 
C14 C 0.6068(18) 0.3184(8) -0.0451(10) 0.053(4) Uani 1 1 d . . . 
H14 H 0.6512 0.3095 -0.0923 0.064 Uiso 1 1 calc R . . 
C15 C 0.8083(18) 0.0532(9) -0.2182(8) 0.048(3) Uani 1 1 d . . . 
C16 C 0.681(2) 0.0563(10) -0.2895(9) 0.057(4) Uani 1 1 d . . . 
C17 C 0.601(2) 0.1250(12) -0.3076(10) 0.071(5) Uani 1 1 d . . . 
H17 H 0.6281 0.1685 -0.2765 0.085 Uiso 1 1 calc R . . 
C18 C 0.485(3) 0.1288(14) -0.3702(12) 0.089(6) Uani 1 1 d . . . 
H18 H 0.4321 0.1756 -0.3841 0.107 Uiso 1 1 calc R . . 
C19 C 0.443(3) 0.0665(17) -0.4125(13) 0.100(8) Uani 1 1 d . . . 
H19 H 0.3565 0.0691 -0.4541 0.120 Uiso 1 1 calc R . . 
C20 C 0.525(2) -0.0021(14) -0.3965(11) 0.081(6) Uani 1 1 d . . . 
H20 H 0.4980 -0.0453 -0.4281 0.097 Uiso 1 1 calc R . . 
C21 C 0.644(2) -0.0056(11) -0.3349(9) 0.066(4) Uani 1 1 d . . . 
H21 H 0.7017 -0.0517 -0.3233 0.079 Uiso 1 1 calc R . . 
H1 H 0.72(2) 0.103(3) 0.182(11) 0.079 Uiso 1 1 d D . . 
H2 H 1.153(4) 0.156(11) 0.184(11) 0.079 Uiso 1 1 d D . . 
H44 H 1.006(17) 0.226(8) -0.143(8) 0.04(4) Uiso 1 1 d . . . 
 
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 
Dy1 0.0493(4) 0.0517(4) 0.0422(4) 0.0050(3) 0.0156(3) 0.0144(3) 
Co1 0.0351(9) 0.0416(10) 0.0436(10) 0.0049(8) 0.0122(7) 0.0026(7) 
O1 0.087(9) 0.079(8) 0.066(7) 0.016(7) 0.044(7) 0.028(7) 
O1S 0.072(9) 0.076(9) 0.131(13) 0.036(9) 0.022(8) -0.012(7) 
O2 0.071(7) 0.071(8) 0.061(7) -0.016(6) 0.014(6) 0.004(7) 
O2S 0.054(8) 0.112(13) 0.191(19) 0.055(13) 0.011(10) -0.001(8) 
O3 0.031(5) 0.054(6) 0.055(6) 0.007(5) 0.017(4) 0.005(4) 
O3S 0.168(17) 0.080(10) 0.089(11) 0.019(9) 0.018(11) 0.043(11) 
O4 0.040(5) 0.059(6) 0.055(6) 0.001(5) 0.004(4) -0.002(5) 
O5 0.046(5) 0.057(6) 0.058(6) 0.017(5) 0.017(5) -0.009(5) 
O6 0.046(5) 0.045(5) 0.052(6) 0.001(5) 0.013(4) 0.012(4) 
O7 0.048(5) 0.048(6) 0.045(5) 0.003(4) 0.007(4) 0.001(4) 
O8 0.052(6) 0.052(6) 0.048(6) 0.004(5) 0.012(4) 0.001(5) 
O9 0.065(7) 0.060(7) 0.042(5) -0.001(5) 0.006(5) 0.005(5) 
N1 0.045(7) 0.043(7) 0.068(9) 0.018(6) 0.020(7) -0.015(6) 
N1S 0.078(11) 0.080(11) 0.069(10) 0.021(8) 0.014(8) 0.012(9) 
C1 0.087(14) 0.099(16) 0.097(15) 0.024(13) 0.045(12) -0.010(12) 
C2 0.111(18) 0.12(2) 0.079(14) -0.034(14) 0.031(13) -0.021(15) 
C3 0.045(8) 0.052(9) 0.055(8) 0.004(7) 0.010(6) 0.002(7) 
C4 0.076(12) 0.078(12) 0.062(10) 0.007(9) 0.001(9) -0.029(10) 
C5 0.093(14) 0.075(12) 0.060(10) -0.002(9) 0.015(10) -0.036(11) 
C6 0.047(8) 0.068(11) 0.074(11) 0.015(9) 0.023(8) -0.003(8) 
C7 0.053(10) 0.076(12) 0.101(15) 0.010(11) 0.023(10) 0.005(9) 
C8 0.043(8) 0.046(8) 0.054(9) 0.001(7) 0.012(6) -0.002(6) 
C9 0.039(7) 0.038(7) 0.076(10) -0.012(7) 0.010(7) -0.004(6) 
C10 0.044(8) 0.048(8) 0.074(10) -0.012(8) 0.011(7) -0.005(7) 
C11 0.055(9) 0.054(10) 0.090(13) -0.018(10) 0.017(9) 0.012(8) 
C12 0.051(10) 0.053(11) 0.129(18) -0.035(12) 0.014(11) 0.003(8) 
C13 0.073(11) 0.033(8) 0.103(14) -0.002(9) -0.003(10) 0.003(8) 
C14 0.052(9) 0.040(8) 0.067(10) 0.001(7) 0.004(7) -0.001(6) 
C15 0.051(8) 0.054(9) 0.041(7) 0.010(7) 0.013(6) 0.009(7) 
C16 0.063(10) 0.065(10) 0.044(8) 0.010(7) 0.011(7) -0.004(8) 
C17 0.067(11) 0.091(14) 0.054(10) 0.018(9) 0.004(8) 0.008(10) 
C18 0.105(17) 0.087(15) 0.069(13) 0.024(12) -0.013(12) -0.004(13) 
C19 0.082(15) 0.15(2) 0.064(13) 0.042(15) -0.008(11) 0.005(16) 
C20 0.079(13) 0.107(16) 0.056(11) 0.002(11) 0.005(9) -0.010(12) 
C21 0.088(12) 0.069(11) 0.039(8) -0.005(8) 0.006(8) -0.004(9) 
 
_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 2.249(10) 3_755 ? 
Dy1 O4 2.254(10) . ? 
Dy1 O9 2.349(10) 3_755 ? 
Dy1 O6 2.359(9) . ? 
Dy1 O3 2.413(10) . ? 
Dy1 O1 2.423(11) . ? 
Dy1 O3 2.447(9) 3_755 ? 
Dy1 O2 2.462(12) . ? 
Co1 O5 1.881(10) . ? 
Co1 O4 1.889(10) . ? 
Co1 O7 1.910(10) . ? 
Co1 O8 1.937(10) . ? 
Co1 O3 1.940(10) . ? 
Co1 N1 1.945(11) . ? 
Co1 Dy1 3.271(2) 3_755 ? 
O1 C1 1.46(2) . ? 
O1 H1 0.891(10) . ? 
O1S N1S 1.213(19) . ? 
O2 C2 1.37(2) . ? 
O2 H2 0.892(10) . ? 
O2S N1S 1.27(2) . ? 
O3 C3 1.414(16) . ? 
O3 Dy1 2.447(9) 3_755 ? 
O3S N1S 1.24(2) . ? 
O4 C4 1.427(19) . ? 
O5 C7 1.46(2) . ? 
O5 Dy1 2.249(10) 3_755 ? 
O6 C8 1.266(17) . ? 
O7 C8 1.260(17) . ? 
O8 C15 1.226(18) . ? 
O9 C15 1.273(18) . ? 
O9 Dy1 2.349(10) 3_755 ? 
N1 C6 1.47(2) . ? 
N1 C5 1.49(2) . ? 
N1 H44 0.78(14) . ? 
C1 H1A 0.9800 . ? 
C1 H1B 0.9800 . ? 
C1 H1C 0.9800 . ? 
C2 H2A 0.9800 . ? 
C2 H2B 0.9800 . ? 
C2 H2C 0.9800 . ? 
C3 H3A 0.9800 . ? 
C3 H3B 0.9800 . ? 
C3 H3C 0.9800 . ? 
C4 C5 1.54(3) . ? 
C4 H4A 0.9900 . ? 
C4 H4B 0.9900 . ? 
C5 H5A 0.9900 . ? 
C5 H5B 0.9900 . ? 
C6 C7 1.45(2) . ? 
C6 H6A 0.9900 . ? 
C6 H6B 0.9900 . ? 
C7 H7A 0.9900 . ? 
C7 H7B 0.9900 . ? 
C8 C9 1.52(2) . ? 
C9 C14 1.38(2) . ? 
C9 C10 1.40(2) . ? 
C10 C11 1.37(2) . ? 
C10 H10 0.9500 . ? 
C11 C12 1.32(3) . ? 
C11 H11 0.9500 . ? 
C12 C13 1.41(3) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.41(2) . ? 
C13 H13 0.9500 . ? 
C14 H14 0.9500 . ? 
C15 C16 1.52(2) . ? 
C16 C21 1.36(2) . ? 
C16 C17 1.40(2) . ? 
C17 C18 1.36(3) . ? 
C17 H17 0.9500 . ? 
C18 C19 1.34(3) . ? 
C18 H18 0.9500 . ? 
C19 C20 1.40(3) . ? 
C19 H19 0.9500 . ? 
C20 C21 1.36(2) . ? 
C20 H20 0.9500 . ? 
C21 H21 0.9500 . ? 
 
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 O4 145.0(4) 3_755 . ? 
O5 Dy1 O9 76.8(4) 3_755 3_755 ? 
O4 Dy1 O9 113.9(4) . 3_755 ? 
O5 Dy1 O6 117.2(4) 3_755 . ? 
O4 Dy1 O6 76.2(3) . . ? 
O9 Dy1 O6 141.4(3) 3_755 . ? 
O5 Dy1 O3 81.5(4) 3_755 . ? 
O4 Dy1 O3 69.9(3) . . ? 
O9 Dy1 O3 141.7(3) 3_755 . ? 
O6 Dy1 O3 76.7(3) . . ? 
O5 Dy1 O1 71.2(4) 3_755 . ? 
O4 Dy1 O1 140.8(4) . . ? 
O9 Dy1 O1 83.0(4) 3_755 . ? 
O6 Dy1 O1 70.0(4) . . ? 
O3 Dy1 O1 119.1(4) . . ? 
O5 Dy1 O3 69.2(3) 3_755 3_755 ? 
O4 Dy1 O3 81.3(3) . 3_755 ? 
O9 Dy1 O3 74.8(3) 3_755 3_755 ? 
O6 Dy1 O3 143.1(3) . 3_755 ? 
O3 Dy1 O3 68.1(4) . 3_755 ? 
O1 Dy1 O3 137.9(4) . 3_755 ? 
O5 Dy1 O2 137.1(4) 3_755 . ? 
O4 Dy1 O2 75.5(4) . . ? 
O9 Dy1 O2 70.3(4) 3_755 . ? 
O6 Dy1 O2 77.4(4) . . ? 
O3 Dy1 O2 140.7(4) . . ? 
O1 Dy1 O2 78.1(5) . . ? 
O3 Dy1 O2 124.6(4) 3_755 . ? 
O5 Co1 O4 90.3(4) . . ? 
O5 Co1 O7 175.2(4) . . ? 
O4 Co1 O7 91.5(4) . . ? 
O5 Co1 O8 92.8(4) . . ? 
O4 Co1 O8 176.0(5) . . ? 
O7 Co1 O8 85.3(4) . . ? 
O5 Co1 O3 88.7(4) . . ? 
O4 Co1 O3 88.7(4) . . ? 
O7 Co1 O3 95.8(4) . . ? 
O8 Co1 O3 93.9(4) . . ? 
O5 Co1 N1 86.8(5) . . ? 
O4 Co1 N1 87.0(5) . . ? 
O7 Co1 N1 88.9(5) . . ? 
O8 Co1 N1 90.6(5) . . ? 
O3 Co1 N1 173.7(5) . . ? 
O5 Co1 Dy1 41.8(3) . 3_755 ? 
O4 Co1 Dy1 97.6(3) . 3_755 ? 
O7 Co1 Dy1 142.2(3) . 3_755 ? 
O8 Co1 Dy1 86.4(3) . 3_755 ? 
O3 Co1 Dy1 48.1(3) . 3_755 ? 
N1 Co1 Dy1 128.1(4) . 3_755 ? 
C1 O1 Dy1 127.5(11) . . ? 
C1 O1 H1 124(10) . . ? 
Dy1 O1 H1 98(10) . . ? 
C2 O2 Dy1 124.8(12) . . ? 
C2 O2 H2 126(10) . . ? 
Dy1 O2 H2 99(10) . . ? 
C3 O3 Co1 120.2(8) . . ? 
C3 O3 Dy1 112.2(8) . . ? 
Co1 O3 Dy1 96.1(4) . . ? 
C3 O3 Dy1 117.8(8) . 3_755 ? 
Co1 O3 Dy1 95.7(3) . 3_755 ? 
Dy1 O3 Dy1 111.9(4) . 3_755 ? 
C4 O4 Co1 114.3(9) . . ? 
C4 O4 Dy1 141.0(10) . . ? 
Co1 O4 Dy1 103.1(4) . . ? 
C7 O5 Co1 109.7(10) . . ? 
C7 O5 Dy1 144.2(10) . 3_755 ? 
Co1 O5 Dy1 104.4(4) . 3_755 ? 
C8 O6 Dy1 131.0(9) . . ? 
C8 O7 Co1 126.4(9) . . ? 
C15 O8 Co1 125.8(10) . . ? 
C15 O9 Dy1 132.8(10) . 3_755 ? 
C6 N1 C5 115.9(14) . . ? 
C6 N1 Co1 106.9(10) . . ? 
C5 N1 Co1 105.3(10) . . ? 
C6 N1 H44 115(10) . . ? 
C5 N1 H44 113(10) . . ? 
Co1 N1 H44 98(10) . . ? 
O1S N1S O3S 120.0(18) . . ? 
O1S N1S O2S 120.5(16) . . ? 
O3S N1S O2S 119.4(18) . . ? 
O1 C1 H1A 109.5 . . ? 
O1 C1 H1B 109.5 . . ? 
H1A C1 H1B 109.5 . . ? 
O1 C1 H1C 109.5 . . ? 
H1A C1 H1C 109.5 . . ? 
H1B C1 H1C 109.5 . . ? 
O2 C2 H2A 109.5 . . ? 
O2 C2 H2B 109.5 . . ? 
H2A C2 H2B 109.5 . . ? 
O2 C2 H2C 109.5 . . ? 
H2A C2 H2C 109.5 . . ? 
H2B C2 H2C 109.5 . . ? 
O3 C3 H3A 109.5 . . ? 
O3 C3 H3B 109.5 . . ? 
H3A C3 H3B 109.5 . . ? 
O3 C3 H3C 109.5 . . ? 
H3A C3 H3C 109.5 . . ? 
H3B C3 H3C 109.5 . . ? 
O4 C4 C5 108.0(14) . . ? 
O4 C4 H4A 110.1 . . ? 
C5 C4 H4A 110.1 . . ? 
O4 C4 H4B 110.1 . . ? 
C5 C4 H4B 110.1 . . ? 
H4A C4 H4B 108.4 . . ? 
N1 C5 C4 108.8(16) . . ? 
N1 C5 H5A 109.9 . . ? 
C4 C5 H5A 109.9 . . ? 
N1 C5 H5B 109.9 . . ? 
C4 C5 H5B 109.9 . . ? 
H5A C5 H5B 108.3 . . ? 
C7 C6 N1 110.2(14) . . ? 
C7 C6 H6A 109.6 . . ? 
N1 C6 H6A 109.6 . . ? 
C7 C6 H6B 109.6 . . ? 
N1 C6 H6B 109.6 . . ? 
H6A C6 H6B 108.1 . . ? 
C6 C7 O5 106.1(14) . . ? 
C6 C7 H7A 110.5 . . ? 
O5 C7 H7A 110.5 . . ? 
C6 C7 H7B 110.5 . . ? 
O5 C7 H7B 110.5 . . ? 
H7A C7 H7B 108.7 . . ? 
O7 C8 O6 126.0(13) . . ? 
O7 C8 C9 116.4(13) . . ? 
O6 C8 C9 117.6(13) . . ? 
C14 C9 C10 121.6(14) . . ? 
C14 C9 C8 118.9(14) . . ? 
C10 C9 C8 119.4(14) . . ? 
C11 C10 C9 118.6(17) . . ? 
C11 C10 H10 120.7 . . ? 
C9 C10 H10 120.7 . . ? 
C12 C11 C10 121.7(18) . . ? 
C12 C11 H11 119.1 . . ? 
C10 C11 H11 119.1 . . ? 
C11 C12 C13 121.4(16) . . ? 
C11 C12 H12 119.3 . . ? 
C13 C12 H12 119.3 . . ? 
C12 C13 C14 118.4(17) . . ? 
C12 C13 H13 120.8 . . ? 
C14 C13 H13 120.8 . . ? 
C9 C14 C13 118.2(16) . . ? 
C9 C14 H14 120.9 . . ? 
C13 C14 H14 120.9 . . ? 
O8 C15 O9 127.5(14) . . ? 
O8 C15 C16 116.7(13) . . ? 
O9 C15 C16 115.7(14) . . ? 
C21 C16 C17 120.2(16) . . ? 
C21 C16 C15 121.7(16) . . ? 
C17 C16 C15 118.1(16) . . ? 
C18 C17 C16 119(2) . . ? 
C18 C17 H17 120.4 . . ? 
C16 C17 H17 120.4 . . ? 
C19 C18 C17 120(2) . . ? 
C19 C18 H18 119.9 . . ? 
C17 C18 H18 119.9 . . ? 
C18 C19 C20 121(2) . . ? 
C18 C19 H19 119.3 . . ? 
C20 C19 H19 119.3 . . ? 
C21 C20 C19 118(2) . . ? 
C21 C20 H20 120.8 . . ? 
C19 C20 H20 120.8 . . ? 
C20 C21 C16 120.5(19) . . ? 
C20 C21 H21 119.7 . . ? 
C16 C21 H21 119.7 . . ? 
 
_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              24.99 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    5.060 
_refine_diff_density_min   -2.915 
_refine_diff_density_rms    0.223 


 
#==========================================================================
data_global
#==========================================================================

_audit_creation_method           SHELXL-97
_audit_creation_date             '9 November 2005'

#========================================================================== 


# SUBMISSION DETAILS

_publ_contact_author_name        'Keith. S. Murray'
_publ_contact_author_address     
; School of Chemistry, 171 
  Monash university, 
  Vic 3800, 
  Australia
;
_publ_contact_author_email       Keith.murray@sci.monash.edu.au
_publ_contact_author_phone       +61-3-9905-4512
_publ_contact_author_fax         +61-3-9905-4597
loop_
_publ_author_name
_publ_author_address

'Langley, Stuart K.'
; School of Chemistry, 
  Monash University, 
  PO Box 23, 
  VIC 3800, 
  Australia
;
'Chilton, Nicholas F.'
; School of Chemistry, 
  Monash University, 
  PO Box 23, 
  VIC 3800, 
  Australia
;
'Ungur, Liviu'  
; Department of quantum and physical chemistry, 
  Katholieke Universiteit Leuven, 
  Celestijnenlaan 200F, 
  3001 Heverlee, 
  Belgium
;
'Moubaraki, Boujemaa'  
; School of Chemistry, 
  Monash University, 
  PO Box 23, 
  VIC 3800, 
  Australia
;
'Wernsdorfer, Wolfgang'
CNRS
Institut Neel
25 avenue des Martyrs
bâtiment D
BP 166
38042 Grenoble cedex 9
;
'Chibotaru, Liviu F.'
; Department of quantum and physical chemistry, 
  Katholieke Universiteit Leuven, 
  Celestijnenlaan 200F, 
  3001 Heverlee, 
  Belgium
;
'Murray, Keith S.'  
; School of Chemistry, 
  Monash University, 
  PO Box 23, 
  VIC 3800, 
  Australia
;

_publ_contact_letter             
;
;

_publ_requested_journal          'Inorganic Chemistry'
_publ_requested_category         ?
_publ_section_title              
;
Single molecule magnetism in a family of related {CoIII2DyIII2} butterfly
complexes: Effects of ligand replacement on the dynamics of relaxation.
;

_publ_section_abstract           
;
;

_publ_section_comment            
; 
;

_publ_section_exptl_prep         
;
;

_publ_section_exptl_refinement
;
The structure was run at the australian synchrotron in which we were only
able to perform a 360 degree phi scan.
The stucture was solved by direct methods, with the asymmetric unit
containing half the cluster.
All atoms were refined anisotropically, with the H atoms placed
in calculated positions. The large residual electron density peak of
2.558 is found 0.9 A away from the Dy ion.


;

_publ_section_references
;Bruker (1997) SMART (Version 5.054) and SAINT-Plus 
(Version 6.45). Bruker AXS Inc., Madison, Wisconsin, USA.

Bruker (2001) XCIF (Version 6.12). Bruker AXS Inc., Madison, Wisconsin, USA.

Bruno, I. J., Cole, J. C., Edgington, P. R., Kessler, M., Macrae, C. F., 
McCabe, P., Pearson, J. and Taylor, R. (2002) Acta Cryst., B58, 389--397. 

Farrugia, L. J. (1997) J. Appl. Cryst., 30, 565--565.

Sheldrick, G. M. (1990) Acta Cryst., A46, 467--473.

Sheldrick, G. M. (1997) SHELXL97., University of Gottingen, Germany.

Sheldrick, G. M. (1996) SADABS., University of Gottingen, Germany. 
;

_publ_section_figure_captions
;    
;

_publ_section_table_legends
;
;
_chemical_name_systematic
;
 ?
;_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C40 H48 Co2 Dy2 N4 O20' 
_chemical_formula_weight          1347.68 
 
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' 
 'Co'  'Co'   0.3494   0.9721 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Dy'  'Dy'  -0.1892   4.4098 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    P21/n 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    7.8200(16) 
_cell_length_b                    17.220(3) 
_cell_length_c                    17.270(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  92.00(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      2324.2(8) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     37270 
_cell_measurement_theta_min       2.36 
_cell_measurement_theta_max       27.50 
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             green 
_exptl_crystal_size_max           0.05 
_exptl_crystal_size_mid           0.05 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.926 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1324 
_exptl_absorpt_coefficient_mu     3.962 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.674 
_exptl_absorpt_correction_T_max   0.874 
_exptl_absorpt_process_details    SADABS 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71070 
_diffrn_radiation_type            synchrotron
_diffrn_radiation_source          '3BM1 dipole'
_diffrn_radiation_monochromator   'double crystal' 
_diffrn_measurement_device_type   'synchrotron'     
_diffrn_measurement_method        'scans in phi'     
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             37270 
_diffrn_reflns_av_R_equivalents   0.0282 
_diffrn_reflns_av_sigmaI/netI     0.0162 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -22 
_diffrn_reflns_limit_k_max        22 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          2.36 
_diffrn_reflns_theta_max          27.50 
_reflns_number_total              5311 
_reflns_number_gt                 4921 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Blu-Ice (McPhillips et al, 2002)'        
_computing_cell_refinement        'XDS (Kabsch, 1993)'    
_computing_data_reduction         'XDS (Kabsch, 1993)'    
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'X-SEED'     
_computing_publication_material   'XCIF V6.12 (BrukerAXS, 2001).'    
 
_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.
The structure was run at the australian synchrotron in which we were only
able to perform a 360 degree phi scan.
The stucture was solved by direct methods, with the asymmetric unit
containing half the cluster.
All atoms were refined anisotropically, with the H atoms placed
in calculated positions. The large residual electron density peak of
2.558 is found 0.9 A away from the Dy ion.
; 
 
_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)+(0.0291P)²+9.3851P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5311 
_refine_ls_number_parameters      309 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0345 
_refine_ls_R_factor_gt            0.0317 
_refine_ls_wR_factor_ref          0.0787 
_refine_ls_wR_factor_gt           0.0769 
_refine_ls_goodness_of_fit_ref    1.058 
_refine_ls_restrained_S_all       1.058 
_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 
Dy1 Dy 0.49879(2) 0.573695(10) 0.089050(10) 0.02966(7) Uani 1 1 d . . . 
Co1 Co 0.52328(6) 0.38501(3) 0.09575(3) 0.02536(11) Uani 1 1 d . . . 
O9 O 0.6749(3) 0.30327(15) 0.06753(15) 0.0299(6) Uani 1 1 d . . . 
O8 O 0.6748(4) 0.40030(16) 0.18421(15) 0.0290(5) Uani 1 1 d . . . 
C12 C 1.0087(6) 0.3831(3) 0.3750(3) 0.0404(10) Uani 1 1 d . . . 
H12 H 1.0402 0.3340 0.3961 0.048 Uiso 1 1 calc R . . 
O7 O 0.7001(4) 0.53041(16) 0.18271(17) 0.0356(6) Uani 1 1 d . . . 
C8 C 0.8503(5) 0.4593(2) 0.2805(2) 0.0310(8) Uani 1 1 d . . . 
C7 C 0.7321(5) 0.4646(2) 0.2104(2) 0.0295(8) Uani 1 1 d . . . 
C15 C 0.8432(5) 0.2190(2) -0.0052(2) 0.0323(8) Uani 1 1 d . . . 
C18 C 1.0645(7) 0.0949(3) -0.0184(4) 0.0548(14) Uani 1 1 d . . . 
H18 H 1.1439 0.0535 -0.0225 0.066 Uiso 1 1 calc R . . 
C20 C 0.9172(5) 0.2026(3) -0.0755(3) 0.0382(9) Uani 1 1 d . . . 
H20 H 0.8930 0.2344 -0.1195 0.046 Uiso 1 1 calc R . . 
C19 C 1.0267(6) 0.1394(3) -0.0810(3) 0.0493(12) Uani 1 1 d . . . 
H19 H 1.0753 0.1274 -0.1292 0.059 Uiso 1 1 calc R . . 
C9 C 0.9131(6) 0.5267(3) 0.3151(3) 0.0451(11) Uani 1 1 d . . . 
H9 H 0.8793 0.5760 0.2952 0.054 Uiso 1 1 calc R . . 
C17 C 0.9896(7) 0.1087(3) 0.0520(3) 0.0508(12) Uani 1 1 d . . . 
H17 H 1.0129 0.0757 0.0951 0.061 Uiso 1 1 calc R . . 
C16 C 0.8794(6) 0.1720(3) 0.0581(3) 0.0403(10) Uani 1 1 d . . . 
H16 H 0.8287 0.1828 0.1061 0.048 Uiso 1 1 calc R . . 
C13 C 0.8986(5) 0.3875(3) 0.3104(2) 0.0344(8) Uani 1 1 d . . . 
H13 H 0.8562 0.3413 0.2866 0.041 Uiso 1 1 calc R . . 
C10 C 1.0257(8) 0.5220(3) 0.3789(3) 0.0571(15) Uani 1 1 d . . . 
H10 H 1.0705 0.5681 0.4020 0.069 Uiso 1 1 calc R . . 
C14 C 0.7302(5) 0.2891(2) 0.0010(2) 0.0292(8) Uani 1 1 d . . . 
C11 C 1.0726(7) 0.4508(3) 0.4088(3) 0.0502(12) Uani 1 1 d . . . 
H11 H 1.1490 0.4479 0.4527 0.060 Uiso 1 1 calc R . . 
O4 O 0.6336(3) 0.46268(15) 0.03331(15) 0.0268(5) Uani 1 1 d . . . 
O5 O 0.3736(4) 0.46370(17) 0.12894(16) 0.0319(6) Uani 1 1 d . . . 
O6 O 0.3763(3) 0.36465(16) 0.00860(16) 0.0300(6) Uani 1 1 d . . . 
O2 O 0.3950(4) 0.61907(19) 0.21242(18) 0.0431(7) Uani 1 1 d . . . 
O1 O 0.6004(4) 0.68725(17) 0.16071(17) 0.0408(7) Uani 1 1 d . . . 
O10 O 0.7005(4) 0.32847(17) -0.05933(16) 0.0359(6) Uani 1 1 d . . . 
N1 N 0.4991(6) 0.6768(2) 0.2170(2) 0.0444(9) Uani 1 1 d . . . 
N2 N 0.3804(5) 0.3125(2) 0.1526(2) 0.0358(8) Uani 1 1 d . . . 
C1 C 0.8154(5) 0.4676(3) 0.0321(3) 0.0391(9) Uani 1 1 d . . . 
H1A H 0.8660 0.4208 0.0557 0.059 Uiso 1 1 calc R . . 
H1B H 0.8545 0.5134 0.0614 0.059 Uiso 1 1 calc R . . 
H1C H 0.8508 0.4719 -0.0216 0.059 Uiso 1 1 calc R . . 
C2 C 0.2859(10) 0.4395(3) 0.1933(4) 0.079(2) Uani 1 1 d . . . 
H2A H 0.1704 0.4632 0.1910 0.094 Uiso 1 1 calc R . . 
H2B H 0.3466 0.4594 0.2405 0.094 Uiso 1 1 calc R . . 
O3 O 0.5030(6) 0.7202(2) 0.2732(2) 0.0633(11) Uani 1 1 d . . . 
C6 C 0.4767(8) 0.2565(3) 0.2020(4) 0.0594(14) Uani 1 1 d . . . 
H6A H 0.5495 0.2848 0.2398 0.089 Uiso 1 1 calc R . . 
H6B H 0.5483 0.2240 0.1697 0.089 Uiso 1 1 calc R . . 
H6C H 0.3963 0.2236 0.2294 0.089 Uiso 1 1 calc R . . 
C5 C 0.2705(9) 0.3020(4) 0.0204(3) 0.072(2) Uani 1 1 d . . . 
H5A H 0.2944 0.2621 -0.0190 0.087 Uiso 1 1 calc R . . 
H5B H 0.1506 0.3191 0.0113 0.087 Uiso 1 1 calc R . . 
C3 C 0.2685(10) 0.3590(4) 0.2000(4) 0.082(2) Uani 1 1 d . . . 
H3A H 0.1484 0.3451 0.1862 0.098 Uiso 1 1 calc R . . 
H3B H 0.2901 0.3446 0.2550 0.098 Uiso 1 1 calc R . . 
C4 C 0.2839(12) 0.2676(5) 0.0926(4) 0.098(3) Uani 1 1 d . . . 
H4A H 0.3397 0.2164 0.0871 0.118 Uiso 1 1 calc R . . 
H4B H 0.1671 0.2583 0.1109 0.118 Uiso 1 1 calc R . . 
 
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 
Dy1 0.03901(11) 0.02576(10) 0.02390(10) -0.00396(6) -0.00345(7) 0.00546(7) 
Co1 0.0259(2) 0.0255(2) 0.0245(2) -0.00391(18) -0.00118(18) 0.00034(19) 
O9 0.0329(14) 0.0278(13) 0.0289(13) -0.0028(10) -0.0019(11) 0.0023(11) 
O8 0.0352(14) 0.0269(13) 0.0247(12) -0.0021(10) -0.0036(10) 0.0015(11) 
C12 0.037(2) 0.042(2) 0.041(2) 0.0016(19) -0.0057(18) 0.0065(19) 
O7 0.0426(16) 0.0284(14) 0.0350(15) -0.0031(11) -0.0111(12) 0.0027(12) 
C8 0.0300(18) 0.035(2) 0.0275(18) -0.0024(15) -0.0027(14) 0.0029(16) 
C7 0.0309(19) 0.0306(19) 0.0268(18) -0.0044(15) -0.0013(14) 0.0009(15) 
C15 0.0268(18) 0.0298(19) 0.040(2) -0.0076(16) -0.0051(15) 0.0010(15) 
C18 0.040(3) 0.038(2) 0.086(4) -0.018(3) -0.008(3) 0.012(2) 
C20 0.034(2) 0.038(2) 0.043(2) -0.0098(18) 0.0003(17) 0.0041(17) 
C19 0.034(2) 0.049(3) 0.065(3) -0.026(2) 0.000(2) 0.006(2) 
C9 0.050(3) 0.037(2) 0.047(3) -0.0072(19) -0.017(2) 0.005(2) 
C17 0.050(3) 0.039(2) 0.063(3) -0.003(2) -0.014(2) 0.008(2) 
C16 0.041(2) 0.034(2) 0.045(2) -0.0047(18) -0.0076(19) 0.0030(18) 
C13 0.032(2) 0.038(2) 0.034(2) -0.0007(16) -0.0014(16) 0.0010(16) 
C10 0.069(4) 0.043(3) 0.056(3) -0.016(2) -0.031(3) 0.003(2) 
C14 0.0280(18) 0.0273(18) 0.0321(19) -0.0050(15) -0.0032(14) 0.0003(14) 
C11 0.052(3) 0.056(3) 0.041(3) -0.007(2) -0.020(2) 0.005(2) 
O4 0.0266(13) 0.0273(13) 0.0263(12) -0.0029(10) -0.0009(10) 0.0017(10) 
O5 0.0324(14) 0.0343(14) 0.0291(13) -0.0057(11) 0.0029(11) 0.0024(11) 
O6 0.0297(13) 0.0300(13) 0.0300(13) -0.0060(11) -0.0040(10) -0.0028(11) 
O2 0.057(2) 0.0382(17) 0.0336(15) -0.0032(13) 0.0025(14) 0.0061(15) 
O1 0.060(2) 0.0313(15) 0.0302(15) -0.0051(12) -0.0033(14) 0.0036(14) 
O10 0.0437(16) 0.0367(15) 0.0274(14) -0.0021(11) 0.0011(12) 0.0124(13) 
N1 0.068(3) 0.0344(19) 0.0301(18) -0.0035(15) -0.0051(18) 0.0126(19) 
N2 0.0397(19) 0.0345(18) 0.0336(18) -0.0039(14) 0.0057(14) -0.0079(15) 
C1 0.032(2) 0.042(2) 0.043(2) -0.0034(19) 0.0005(17) -0.0015(17) 
C2 0.109(5) 0.047(3) 0.085(5) -0.009(3) 0.069(4) -0.006(3) 
O3 0.114(3) 0.0425(19) 0.0339(17) -0.0135(15) 0.0068(19) 0.004(2) 
C6 0.063(3) 0.048(3) 0.068(4) 0.021(3) 0.018(3) -0.001(3) 
C5 0.091(5) 0.082(4) 0.043(3) 0.002(3) -0.015(3) -0.059(4) 
C3 0.104(5) 0.050(3) 0.096(5) 0.016(3) 0.074(4) 0.020(3) 
C4 0.137(7) 0.103(6) 0.053(3) 0.015(4) -0.025(4) -0.095(5) 
 
_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 O6 2.245(3) 3_665 ? 
Dy1 O5 2.251(3) . ? 
Dy1 O7 2.339(3) . ? 
Dy1 O10 2.340(3) 3_665 ? 
Dy1 O4 2.401(3) . ? 
Dy1 O4 2.403(3) 3_665 ? 
Dy1 O1 2.433(3) . ? 
Dy1 O2 2.435(3) . ? 
Co1 O6 1.894(3) . ? 
Co1 O5 1.893(3) . ? 
Co1 O9 1.914(3) . ? 
Co1 O8 1.918(3) . ? 
Co1 O4 1.939(3) . ? 
Co1 N2 1.961(4) . ? 
Co1 Dy1 3.2684(8) 3_665 ? 
O9 C14 1.266(5) . ? 
O8 C7 1.272(5) . ? 
C12 C13 1.388(6) . ? 
C12 C11 1.388(7) . ? 
O7 C7 1.252(5) . ? 
C8 C13 1.387(6) . ? 
C8 C9 1.387(6) . ? 
C8 C7 1.500(5) . ? 
C15 C16 1.382(6) . ? 
C15 C20 1.392(6) . ? 
C15 C14 1.502(5) . ? 
C18 C19 1.349(8) . ? 
C18 C17 1.388(8) . ? 
C20 C19 1.390(6) . ? 
C9 C10 1.389(6) . ? 
C17 C16 1.396(6) . ? 
C10 C11 1.374(8) . ? 
C14 O10 1.257(5) . ? 
O4 C1 1.426(5) . ? 
O4 Dy1 2.403(3) 3_665 ? 
O5 C2 1.390(6) . ? 
O6 C5 1.379(6) . ? 
O6 Dy1 2.245(3) 3_665 ? 
O2 N1 1.286(5) . ? 
O1 N1 1.289(5) . ? 
O10 Dy1 2.340(3) 3_665 ? 
N1 O3 1.224(5) . ? 
N2 C3 1.459(6) . ? 
N2 C4 1.478(6) . ? 
N2 C6 1.477(7) . ? 
C2 C3 1.399(8) . ? 
C5 C4 1.381(8) . ? 
 
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 
O6 Dy1 O5 146.41(10) 3_665 . ? 
O6 Dy1 O7 111.73(11) 3_665 . ? 
O5 Dy1 O7 79.02(10) . . ? 
O6 Dy1 O10 78.38(10) 3_665 3_665 ? 
O5 Dy1 O10 112.31(11) . 3_665 ? 
O7 Dy1 O10 143.91(10) . 3_665 ? 
O6 Dy1 O4 82.34(10) 3_665 . ? 
O5 Dy1 O4 69.78(10) . . ? 
O7 Dy1 O4 74.29(9) . . ? 
O10 Dy1 O4 141.61(9) 3_665 . ? 
O6 Dy1 O4 69.40(9) 3_665 3_665 ? 
O5 Dy1 O4 82.60(9) . 3_665 ? 
O7 Dy1 O4 141.60(9) . 3_665 ? 
O10 Dy1 O4 74.43(10) 3_665 3_665 ? 
O4 Dy1 O4 67.76(10) . 3_665 ? 
O6 Dy1 O1 81.89(10) 3_665 . ? 
O5 Dy1 O1 131.18(10) . . ? 
O7 Dy1 O1 72.81(10) . . ? 
O10 Dy1 O1 74.69(11) 3_665 . ? 
O4 Dy1 O1 134.74(10) . . ? 
O4 Dy1 O1 141.24(10) 3_665 . ? 
O6 Dy1 O2 132.26(11) 3_665 . ? 
O5 Dy1 O2 80.82(11) . . ? 
O7 Dy1 O2 74.57(11) . . ? 
O10 Dy1 O2 73.80(10) 3_665 . ? 
O4 Dy1 O2 140.43(10) . . ? 
O4 Dy1 O2 134.95(10) 3_665 . ? 
O1 Dy1 O2 53.83(11) . . ? 
O6 Co1 O5 90.49(12) . . ? 
O6 Co1 O9 91.47(12) . . ? 
O5 Co1 O9 177.02(12) . . ? 
O6 Co1 O8 177.20(12) . . ? 
O5 Co1 O8 91.82(12) . . ? 
O9 Co1 O8 86.16(11) . . ? 
O6 Co1 O4 87.43(12) . . ? 
O5 Co1 O4 88.07(12) . . ? 
O9 Co1 O4 94.25(12) . . ? 
O8 Co1 O4 94.24(11) . . ? 
O6 Co1 N2 86.53(14) . . ? 
O5 Co1 N2 86.28(14) . . ? 
O9 Co1 N2 91.61(14) . . ? 
O8 Co1 N2 92.03(14) . . ? 
O4 Co1 N2 171.69(14) . . ? 
O6 Co1 Dy1 41.80(9) . 3_665 ? 
O5 Co1 Dy1 97.34(9) . 3_665 ? 
O9 Co1 Dy1 85.61(8) . 3_665 ? 
O8 Co1 Dy1 139.27(9) . 3_665 ? 
O4 Co1 Dy1 46.87(8) . 3_665 ? 
N2 Co1 Dy1 128.00(11) . 3_665 ? 
C14 O9 Co1 127.4(3) . . ? 
C7 O8 Co1 127.1(3) . . ? 
C13 C12 C11 119.7(4) . . ? 
C7 O7 Dy1 132.4(3) . . ? 
C13 C8 C9 119.8(4) . . ? 
C13 C8 C7 120.4(4) . . ? 
C9 C8 C7 119.7(4) . . ? 
O7 C7 O8 126.0(4) . . ? 
O7 C7 C8 118.2(3) . . ? 
O8 C7 C8 115.7(3) . . ? 
C16 C15 C20 119.4(4) . . ? 
C16 C15 C14 121.3(4) . . ? 
C20 C15 C14 119.3(4) . . ? 
C19 C18 C17 121.2(5) . . ? 
C19 C20 C15 119.6(5) . . ? 
C18 C19 C20 120.5(5) . . ? 
C8 C9 C10 119.8(4) . . ? 
C18 C17 C16 118.7(5) . . ? 
C15 C16 C17 120.5(5) . . ? 
C8 C13 C12 120.1(4) . . ? 
C11 C10 C9 120.2(5) . . ? 
O10 C14 O9 126.1(4) . . ? 
O10 C14 C15 117.8(4) . . ? 
O9 C14 C15 116.1(3) . . ? 
C10 C11 C12 120.3(4) . . ? 
C1 O4 Co1 120.8(3) . . ? 
C1 O4 Dy1 114.3(2) . . ? 
Co1 O4 Dy1 96.67(11) . . ? 
C1 O4 Dy1 113.7(2) . 3_665 ? 
Co1 O4 Dy1 97.06(11) . 3_665 ? 
Dy1 O4 Dy1 112.24(10) . 3_665 ? 
C2 O5 Co1 110.8(3) . . ? 
C2 O5 Dy1 136.8(3) . . ? 
Co1 O5 Dy1 103.27(12) . . ? 
C5 O6 Co1 112.2(3) . . ? 
C5 O6 Dy1 139.5(3) . 3_665 ? 
Co1 O6 Dy1 103.97(12) . 3_665 ? 
N1 O2 Dy1 94.2(2) . . ? 
N1 O1 Dy1 94.2(2) . . ? 
C14 O10 Dy1 132.3(3) . 3_665 ? 
O3 N1 O2 121.3(4) . . ? 
O3 N1 O1 121.0(4) . . ? 
O2 N1 O1 117.7(3) . . ? 
C3 N2 C4 112.2(6) . . ? 
C3 N2 C6 109.7(5) . . ? 
C4 N2 C6 107.6(5) . . ? 
C3 N2 Co1 107.2(3) . . ? 
C4 N2 Co1 105.5(3) . . ? 
C6 N2 Co1 114.7(3) . . ? 
O5 C2 C3 114.5(5) . . ? 
O6 C5 C4 116.2(4) . . ? 
C2 C3 N2 115.8(5) . . ? 
C5 C4 N2 115.5(5) . . ? 
 
_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              27.50 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    2.558 
_refine_diff_density_min   -0.932 
_refine_diff_density_rms    0.111 


 
#==========================================================================
data_global
#==========================================================================

_audit_creation_method           SHELXL-97
_audit_creation_date             '9 November 2005'

#========================================================================== 


# SUBMISSION DETAILS

_publ_contact_author_name        'Keith. S. Murray'
_publ_contact_author_address     
; School of Chemistry, 171 
  Monash university, 
  Vic 3800, 
  Australia
;
_publ_contact_author_email       Keith.murray@sci.monash.edu.au
_publ_contact_author_phone       +61-3-9905-4512
_publ_contact_author_fax         +61-3-9905-4597
loop_
_publ_author_name
_publ_author_address

'Langley, Stuart K.'
; School of Chemistry, 
  Monash University, 
  PO Box 23, 
  VIC 3800, 
  Australia
;
'Chilton, Nicholas F.'
; School of Chemistry, 
  Monash University, 
  PO Box 23, 
  VIC 3800, 
  Australia
;
'Ungur, Liviu'  
; Department of quantum and physical chemistry, 
  Katholieke Universiteit Leuven, 
  Celestijnenlaan 200F, 
  3001 Heverlee, 
  Belgium
;
'Moubaraki, Boujemaa'  
; School of Chemistry, 
  Monash University, 
  PO Box 23, 
  VIC 3800, 
  Australia
;
'Wernsdorfer, Wolfgang'
CNRS
Institut Neel
25 avenue des Martyrs
bâtiment D
BP 166
38042 Grenoble cedex 9
;
'Chibotaru, Liviu F.'
; Department of quantum and physical chemistry, 
  Katholieke Universiteit Leuven, 
  Celestijnenlaan 200F, 
  3001 Heverlee, 
  Belgium
;
'Murray, Keith S.'  
; School of Chemistry, 
  Monash University, 
  PO Box 23, 
  VIC 3800, 
  Australia
;

_publ_contact_letter             
;
;

_publ_requested_journal          'Inorganic Chemistry'
_publ_requested_category         ?
_publ_section_title              
;
Single molecule magnetism in a family of related {CoIII2DyIII2} butterfly
complexes: Effects of ligand replacement on the dynamics of relaxation.
;

_publ_section_abstract           
;
;

_publ_section_comment            
; 
;

_publ_section_exptl_prep         
;
;

_publ_section_exptl_refinement
;
The asymmetric unit contains two halves of two near identical clusters, 
with both lying upon an inversion centre. 
It was found that all the solvent MeOH and water molecules
assigned are partially occupied, set at half or a quater occupancy. 
Bond (DFIX) and thermal (ISOR) 
restraints are placed on these. All non H-atoms are refined anisotropically 
and H-atoms are placed in calculated positions, except for those on solvent
water molecules which were left out. The large residual electron density 
is found within 0.75 A of the Dy site. As mentioned it was found that there are two
distinct molecules within the same crystal. The Z value of 4 gives the average value 
of both molecules found within the unit cell.  

;

_publ_section_references
;Bruker (1997) SMART (Version 5.054) and SAINT-Plus 
(Version 6.45). Bruker AXS Inc., Madison, Wisconsin, USA.

Bruker (2001) XCIF (Version 6.12). Bruker AXS Inc., Madison, Wisconsin, USA.

Bruno, I. J., Cole, J. C., Edgington, P. R., Kessler, M., Macrae, C. F., 
McCabe, P., Pearson, J. and Taylor, R. (2002) Acta Cryst., B58, 389--397. 

Farrugia, L. J. (1997) J. Appl. Cryst., 30, 565--565.

Sheldrick, G. M. (1990) Acta Cryst., A46, 467--473.

Sheldrick, G. M. (1997) SHELXL97., University of Gottingen, Germany.

Sheldrick, G. M. (1996) SADABS., University of Gottingen, Germany. 
;

_publ_section_figure_captions
;    
;

_publ_section_table_legends
;
;
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C49.75 H77.25 Co2 Dy2 N4 O25' 
_chemical_formula_weight          1574.25 
 
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' 
 'Co'  'Co'   0.3494   0.9721 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Dy'  'Dy'  -0.1892   4.4098 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P2(1)/n 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    16.1436(6) 
_cell_length_b                    23.2605(8) 
_cell_length_c                    19.2339(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  114.6050(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      6566.7(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     123(2) 
_cell_measurement_reflns_used     8655 
_cell_measurement_theta_min       1.65 
_cell_measurement_theta_max       28.63 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             purple 
_exptl_crystal_size_max           0.4 
_exptl_crystal_size_mid           0.3 
_exptl_crystal_size_min           0.2 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.590 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3150 
_exptl_absorpt_coefficient_mu     2.822 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.786 
_exptl_absorpt_correction_T_max   0.888 
_exptl_absorpt_process_details    SADABS 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       123(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoKα 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'APEX X8'    
_diffrn_measurement_method        'scans in phi and omega'   
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             41472 
_diffrn_reflns_av_R_equivalents   0.0465 
_diffrn_reflns_av_sigmaI/netI     0.0549 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        20 
_diffrn_reflns_limit_k_min        -30 
_diffrn_reflns_limit_k_max        30 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          1.64 
_diffrn_reflns_theta_max          27.50 
_reflns_number_total              14438 
_reflns_number_gt                 10281 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker Apex2 V2.0'    
_computing_cell_refinement        'Bruker Apex2 V2.0'    
_computing_data_reduction         'Bruker Apex2 V2.0'    
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'X-Seed'    
_computing_publication_material   'CIFTAB'     
 
_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.
The asymmetric unit contains two halves of two near identical clusters, 
with both lying upon an inversion centre. 
It was found that all the solvent MeOH and water molecules
assigned are partially occupied, set at half or a quater occupancy. 
Bond (DFIX) and thermal (ISOR) 
restraints are placed on these. All non H-atoms are refined anisotropically 
and H-atoms are placed in calculated positions, except for those on solvent
water molecules which were left out. The large residual electron density 
is found within 0.75 A of the Dy site. As mentioned it was found that there are two
distinct molecules within the same crystal. The Z value of 4 gives the average value 
of both molecules found within the unit cell.  
; 
 
_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)+(0.0495P)²+35.5535P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          14438 
_refine_ls_number_parameters      817 
_refine_ls_number_restraints      35 
_refine_ls_R_factor_all           0.0775 
_refine_ls_R_factor_gt            0.0477 
_refine_ls_wR_factor_ref          0.1319 
_refine_ls_wR_factor_gt           0.1144 
_refine_ls_goodness_of_fit_ref    1.040 
_refine_ls_restrained_S_all       1.039 
_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 
Dy1 Dy 0.450939(17) 0.515945(13) 0.384872(15) 0.02218(8) Uani 1 1 d . . . 
Dy2 Dy 0.919692(19) 0.517425(13) 0.388082(17) 0.02504(9) Uani 1 1 d . . . 
Co1 Co 0.52911(5) 0.60792(3) 0.52697(5) 0.02130(17) Uani 1 1 d . . . 
Co2 Co 0.97264(5) 0.39198(3) 0.47166(5) 0.02499(18) Uani 1 1 d . . . 
O1 O 0.4487(2) 0.54239(17) 0.5067(2) 0.0197(8) Uani 1 1 d . . . 
O1S O 0.3938(17) 0.8546(13) 0.5499(16) 0.064(9) Uani 0.25 1 d PD A 1 
H1S H 0.3618 0.8321 0.5594 0.077 Uiso 0.25 1 d P B 1 
O2 O 0.6209(2) 0.56119(18) 0.5970(2) 0.0233(9) Uani 1 1 d . . . 
O3 O 0.5586(3) 0.58238(17) 0.4477(2) 0.0239(9) Uani 1 1 d . . . 
O3S O 0.6861(13) 0.4744(10) 0.1177(12) 0.110(7) Uani 0.50 1 d PDU C 5 
H3S H 0.6921 0.5038 0.1428 0.132 Uiso 0.50 1 calc PR C 5 
O4 O 0.4985(3) 0.63802(18) 0.6059(2) 0.0262(9) Uani 1 1 d . . . 
O4S O 0.3311(18) 0.8353(12) 0.5588(13) 0.066(8) Uani 0.25 1 d P D 3 
O5 O 0.4931(3) 0.55688(19) 0.6672(2) 0.0277(10) Uani 1 1 d . . . 
O5S O 1.0000 0.5000 0.0000 0.194(16) Uani 0.50 2 d SPU . . 
O6 O 0.4343(3) 0.65775(17) 0.4611(3) 0.0268(9) Uani 1 1 d . . . 
O6S O 0.445(3) 0.8373(12) 0.595(3) 0.102(14) Uani 0.25 1 d P E 2 
O7 O 0.3640(3) 0.60019(19) 0.3592(2) 0.0280(10) Uani 1 1 d . . . 
O8 O 0.3211(3) 0.5045(2) 0.2649(3) 0.0421(13) Uani 1 1 d D . . 
O8S O 0.789(4) 0.470(3) 0.123(4) 0.15(2) Uani 0.25 1 d PU F 4 
O9 O 0.4912(3) 0.5549(2) 0.2861(3) 0.0388(12) Uani 1 1 d D . . 
O9S O 0.716(3) 0.5043(17) 0.1196(19) 0.079(9) Uani 0.25 1 d PU G 6 
O10 O 0.1384(4) 0.5308(3) 0.3003(3) 0.0557(15) Uani 1 1 d . . . 
O11 O 0.1526(4) 0.5451(4) 0.1963(4) 0.074(2) Uani 1 1 d . . . 
O12 O 0.0194(4) 0.5494(4) 0.1966(4) 0.078(2) Uani 1 1 d . . . 
O13 O 1.0451(3) 0.46006(17) 0.4802(2) 0.0230(9) Uani 1 1 d . . . 
O14 O 0.9833(3) 0.36653(18) 0.3813(2) 0.0269(9) Uani 1 1 d . . . 
O15 O 0.9593(3) 0.44998(19) 0.3164(2) 0.0310(10) Uani 1 1 d . . . 
O16 O 0.9707(3) 0.41469(18) 0.5646(3) 0.0309(10) Uani 1 1 d . . . 
O17 O 0.8679(3) 0.43503(18) 0.4180(3) 0.0306(10) Uani 1 1 d . . . 
O18 O 0.8359(3) 0.60210(18) 0.3796(3) 0.0291(10) Uani 1 1 d . . . 
O19 O 0.9258(3) 0.65689(18) 0.4782(2) 0.0274(9) Uani 1 1 d . . . 
O20 O 0.7678(3) 0.5070(2) 0.2824(3) 0.0408(12) Uani 1 1 d . . . 
O21 O 0.6916(4) 0.5201(3) 0.3546(4) 0.0572(15) Uani 1 1 d . . . 
O22 O 0.6242(4) 0.5326(3) 0.2336(4) 0.071(2) Uani 1 1 d . . . 
O23 O 0.9189(4) 0.5603(2) 0.2752(3) 0.0489(14) Uani 1 1 d D . . 
N1 N 0.6247(3) 0.6672(2) 0.5476(3) 0.0301(12) Uani 1 1 d . . . 
N2 N 0.1047(4) 0.5420(3) 0.2329(4) 0.0468(16) Uani 1 1 d . . . 
N3 N 0.8890(4) 0.3292(2) 0.4700(4) 0.0404(15) Uani 1 1 d . . . 
N4 N 0.6939(4) 0.5201(3) 0.2914(4) 0.0449(16) Uani 1 1 d . . . 
C1 C 0.3571(4) 0.5483(3) 0.5022(4) 0.0264(13) Uani 1 1 d . . . 
H1A H 0.3491 0.5864 0.5176 0.040 Uiso 1 1 calc R . . 
H1B H 0.3479 0.5207 0.5354 0.040 Uiso 1 1 calc R . . 
H1C H 0.3137 0.5417 0.4505 0.040 Uiso 1 1 calc R . . 
C2 C 0.5934(5) 0.6288(3) 0.4202(4) 0.0415(18) Uani 1 1 d . . . 
H2A H 0.5444 0.6545 0.3896 0.050 Uiso 1 1 calc R . . 
H2B H 0.6226 0.6145 0.3885 0.050 Uiso 1 1 calc R . . 
C2S C 0.7725(15) 0.4488(7) 0.1374(12) 0.067(7) Uani 0.50 1 d PD C 5 
H2S1 H 0.8191 0.4734 0.1721 0.100 Uiso 0.50 1 calc PR C 5 
H2S2 H 0.7825 0.4431 0.0920 0.100 Uiso 0.50 1 calc PR C 5 
H2S3 H 0.7745 0.4123 0.1615 0.100 Uiso 0.50 1 calc PR C 5 
C3 C 0.6609(5) 0.6601(3) 0.4877(4) 0.0409(18) Uani 1 1 d . . . 
H3A H 0.6732 0.6976 0.4719 0.049 Uiso 1 1 calc R . . 
H3B H 0.7177 0.6388 0.5088 0.049 Uiso 1 1 calc R . . 
C4 C 0.7076(4) 0.5869(3) 0.6274(5) 0.0426(18) Uani 1 1 d . . . 
H4A H 0.7412 0.5754 0.5980 0.051 Uiso 1 1 calc R . . 
H4B H 0.7415 0.5746 0.6799 0.051 Uiso 1 1 calc R . . 
C5 C 0.6955(4) 0.6511(3) 0.6241(4) 0.0367(16) Uani 1 1 d . . . 
H5A H 0.6771 0.6636 0.6637 0.044 Uiso 1 1 calc R . . 
H5B H 0.7527 0.6698 0.6326 0.044 Uiso 1 1 calc R . . 
C6 C 0.5927(4) 0.7273(3) 0.5474(4) 0.0354(16) Uani 1 1 d . . . 
H6A H 0.5594 0.7290 0.5793 0.043 Uiso 1 1 calc R . . 
H6B H 0.5507 0.7373 0.4957 0.043 Uiso 1 1 calc R . . 
C7 C 0.6688(5) 0.7719(3) 0.5759(5) 0.0411(18) Uani 1 1 d . . . 
H7A H 0.6992 0.7700 0.6313 0.049 Uiso 1 1 calc R . . 
H7B H 0.7133 0.7627 0.5559 0.049 Uiso 1 1 calc R . . 
C7S C 0.340(4) 0.899(2) 0.501(3) 0.12(2) Uani 0.25 1 d PDU A 1 
H7S1 H 0.3703 0.9345 0.5111 0.187 Uiso 0.25 1 d P H 1 
H7S2 H 0.2840 0.9031 0.5103 0.187 Uiso 0.25 1 d P I 1 
H7S3 H 0.3201 0.8882 0.4484 0.187 Uiso 0.25 1 d P J 1 
C8 C 0.6349(6) 0.8312(3) 0.5527(6) 0.063(3) Uani 1 1 d . . . 
H8A H 0.5917 0.8408 0.5739 0.076 Uiso 1 1 calc R . . 
H8B H 0.6032 0.8329 0.4975 0.076 Uiso 1 1 calc R . . 
C9 C 0.7124(8) 0.8757(4) 0.5799(6) 0.077(3) Uani 1 1 d . . . 
H9A H 0.7418 0.8757 0.6347 0.115 Uiso 1 1 calc R . . 
H9B H 0.6878 0.9131 0.5621 0.115 Uiso 1 1 calc R . . 
H9C H 0.7559 0.8659 0.5598 0.115 Uiso 1 1 calc R . . 
C10 C 0.4833(4) 0.6098(3) 0.6551(4) 0.0269(14) Uani 1 1 d . . . 
C11 C 0.4492(4) 0.6446(3) 0.7038(4) 0.0316(15) Uani 1 1 d . . . 
C12 C 0.4261(5) 0.7022(3) 0.6858(5) 0.048(2) Uani 1 1 d . . . 
H12 H 0.4336 0.7197 0.6453 0.058 Uiso 1 1 calc R . . 
C13 C 0.3918(7) 0.7325(4) 0.7299(7) 0.078(3) Uani 1 1 d . . . 
H13 H 0.3749 0.7707 0.7181 0.094 Uiso 1 1 calc R . . 
C14 C 0.3825(8) 0.7078(5) 0.7899(7) 0.084(4) Uani 1 1 d . . . 
H14 H 0.3610 0.7294 0.8196 0.101 Uiso 1 1 calc R . . 
C15 C 0.4043(7) 0.6521(5) 0.8069(6) 0.070(3) Uani 1 1 d . . . 
H15 H 0.3971 0.6353 0.8480 0.083 Uiso 1 1 calc R . . 
C16 C 0.4373(5) 0.6194(4) 0.7633(4) 0.048(2) Uani 1 1 d . . . 
H16 H 0.4513 0.5808 0.7745 0.058 Uiso 1 1 calc R . . 
C17 C 0.3700(4) 0.6450(3) 0.3976(4) 0.0271(14) Uani 1 1 d . . . 
C18 C 0.2948(4) 0.6886(3) 0.3684(4) 0.0297(14) Uani 1 1 d . . . 
C19 C 0.2207(5) 0.6796(3) 0.2981(4) 0.0409(17) Uani 1 1 d . . . 
H19 H 0.2182 0.6470 0.2693 0.049 Uiso 1 1 calc R . . 
C20 C 0.1514(6) 0.7197(4) 0.2718(5) 0.052(2) Uani 1 1 d . . . 
H20 H 0.1011 0.7136 0.2258 0.063 Uiso 1 1 calc R . . 
C21 C 0.1564(6) 0.7690(4) 0.3138(5) 0.055(2) Uani 1 1 d . . . 
H21 H 0.1107 0.7965 0.2948 0.066 Uiso 1 1 calc R . . 
C22 C 0.2283(5) 0.7774(3) 0.3829(5) 0.048(2) Uani 1 1 d . . . 
H22 H 0.2305 0.8102 0.4112 0.057 Uiso 1 1 calc R . . 
C23 C 0.2984(5) 0.7370(3) 0.4114(4) 0.0359(16) Uani 1 1 d . . . 
H23 H 0.3470 0.7426 0.4587 0.043 Uiso 1 1 calc R . . 
C24 C 0.3108(7) 0.4663(5) 0.2024(6) 0.090(4) Uani 1 1 d . . . 
H24A H 0.2807 0.4862 0.1547 0.135 Uiso 1 1 calc R . . 
H24B H 0.2751 0.4335 0.2034 0.135 Uiso 1 1 calc R . . 
H24C H 0.3697 0.4537 0.2077 0.135 Uiso 1 1 calc R . . 
C25 C 0.4467(7) 0.5998(5) 0.2312(6) 0.076(3) Uani 1 1 d . . . 
H25A H 0.3941 0.6130 0.2379 0.114 Uiso 1 1 calc R . . 
H25B H 0.4282 0.5850 0.1804 0.114 Uiso 1 1 calc R . . 
H25C H 0.4881 0.6312 0.2391 0.114 Uiso 1 1 calc R . . 
C26 C 1.1255(4) 0.4581(3) 0.4657(4) 0.0280(14) Uani 1 1 d . . . 
H26A H 1.1772 0.4703 0.5105 0.042 Uiso 1 1 calc R . . 
H26B H 1.1179 0.4831 0.4238 0.042 Uiso 1 1 calc R . . 
H26C H 1.1351 0.4194 0.4531 0.042 Uiso 1 1 calc R . . 
C27 C 0.9156(6) 0.3795(4) 0.5879(5) 0.056(2) Uani 1 1 d . . . 
H27A H 0.8557 0.3966 0.5718 0.067 Uiso 1 1 calc R . . 
H27B H 0.9425 0.3763 0.6432 0.067 Uiso 1 1 calc R . . 
C28 C 0.9075(7) 0.3223(4) 0.5537(5) 0.058(2) Uani 1 1 d . . . 
H28A H 0.8580 0.3012 0.5581 0.070 Uiso 1 1 calc R . . 
H28B H 0.9634 0.3008 0.5802 0.070 Uiso 1 1 calc R . . 
C29 C 0.7952(4) 0.3981(3) 0.3750(4) 0.0386(17) Uani 1 1 d . . . 
H29A H 0.8038 0.3826 0.3316 0.046 Uiso 1 1 calc R . . 
H29B H 0.7378 0.4187 0.3562 0.046 Uiso 1 1 calc R . . 
C30 C 0.7951(5) 0.3499(4) 0.4283(6) 0.062(3) Uani 1 1 d . . . 
H30A H 0.7716 0.3638 0.4641 0.074 Uiso 1 1 calc R . . 
H30B H 0.7563 0.3187 0.3990 0.074 Uiso 1 1 calc R . . 
C31 C 0.9083(5) 0.2745(3) 0.4397(4) 0.0361(16) Uani 1 1 d . . . 
H31A H 0.9733 0.2673 0.4644 0.043 Uiso 1 1 calc R . . 
H31B H 0.8919 0.2792 0.3855 0.043 Uiso 1 1 calc R . . 
C32 C 0.8589(6) 0.2218(3) 0.4506(5) 0.056(2) Uani 1 1 d . . . 
H32A H 0.8844 0.2116 0.5044 0.067 Uiso 1 1 calc R . . 
H32B H 0.7950 0.2310 0.4351 0.067 Uiso 1 1 calc R . . 
C33 C 0.8663(8) 0.1717(4) 0.4054(7) 0.078(3) Uani 1 1 d . . . 
H33A H 0.8354 0.1395 0.4163 0.093 Uiso 1 1 calc R . . 
H33B H 0.8329 0.1809 0.3517 0.093 Uiso 1 1 calc R . . 
C34 C 0.9564(10) 0.1523(4) 0.4164(8) 0.104(5) Uani 1 1 d . . . 
H34A H 0.9852 0.1814 0.3987 0.156 Uiso 1 1 calc R . . 
H34B H 0.9511 0.1175 0.3879 0.156 Uiso 1 1 calc R . . 
H34C H 0.9923 0.1451 0.4697 0.156 Uiso 1 1 calc R . . 
C35 C 0.9846(4) 0.3981(3) 0.3292(4) 0.0313(15) Uani 1 1 d . . . 
C36 C 1.0213(4) 0.3709(3) 0.2766(4) 0.0391(18) Uani 1 1 d . . . 
C37 C 1.0542(5) 0.3142(4) 0.2901(5) 0.052(2) Uani 1 1 d . . . 
H37 H 1.0537 0.2938 0.3315 0.063 Uiso 1 1 calc R . . 
C38 C 1.0868(6) 0.2890(5) 0.2426(7) 0.072(3) Uani 1 1 d . . . 
H38 H 1.1083 0.2514 0.2516 0.086 Uiso 1 1 calc R . . 
C39 C 1.0880(7) 0.3188(5) 0.1814(8) 0.087(4) Uani 1 1 d . . . 
H39 H 1.1105 0.3012 0.1494 0.105 Uiso 1 1 calc R . . 
C40 C 1.0563(7) 0.3746(5) 0.1666(6) 0.083(4) Uani 1 1 d . . . 
H40 H 1.0577 0.3946 0.1252 0.099 Uiso 1 1 calc R . . 
C41 C 1.0214(6) 0.4013(4) 0.2159(5) 0.055(2) Uani 1 1 d . . . 
H41 H 0.9991 0.4387 0.2067 0.066 Uiso 1 1 calc R . . 
C42 C 0.8548(4) 0.6473(3) 0.4170(3) 0.0231(13) Uani 1 1 d . . . 
C43 C 0.7897(4) 0.6970(3) 0.3910(4) 0.0250(13) Uani 1 1 d . . . 
C44 C 0.8074(4) 0.7472(3) 0.4345(4) 0.0294(14) Uani 1 1 d . . . 
H44 H 0.8598 0.7501 0.4798 0.035 Uiso 1 1 calc R . . 
C45 C 0.7469(5) 0.7925(3) 0.4100(4) 0.0411(17) Uani 1 1 d . . . 
H45 H 0.7581 0.8262 0.4385 0.049 Uiso 1 1 calc R . . 
C46 C 0.6695(6) 0.7872(3) 0.3427(5) 0.052(2) Uani 1 1 d . . . 
H46 H 0.6287 0.8177 0.3261 0.063 Uiso 1 1 calc R . . 
C47 C 0.6515(5) 0.7382(3) 0.2999(4) 0.0466(19) Uani 1 1 d . . . 
H47 H 0.5989 0.7355 0.2547 0.056 Uiso 1 1 calc R . . 
C48 C 0.7117(5) 0.6927(3) 0.3239(4) 0.0341(15) Uani 1 1 d . . . 
H48 H 0.6997 0.6592 0.2950 0.041 Uiso 1 1 calc R . . 
C49 C 0.8628(11) 0.6053(5) 0.2291(8) 0.119(6) Uani 1 1 d . . . 
H49A H 0.8275 0.6215 0.2540 0.179 Uiso 1 1 calc R . . 
H49B H 0.8226 0.5901 0.1803 0.179 Uiso 1 1 calc R . . 
H49C H 0.9005 0.6347 0.2221 0.179 Uiso 1 1 calc R . . 
H8H H 0.269(5) 0.521(5) 0.257(8) 0.143 Uiso 1 1 d D . . 
H9H H 0.545(4) 0.546(6) 0.285(7) 0.143 Uiso 1 1 d D . . 
H23H H 0.973(4) 0.571(6) 0.276(8) 0.143 Uiso 1 1 d D . . 
 
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 
Dy1 0.01793(13) 0.02709(16) 0.02156(15) -0.00271(12) 0.00825(11) 0.00241(11) 
Dy2 0.02309(14) 0.02479(16) 0.02835(17) -0.00073(12) 0.01181(12) 0.00551(11) 
Co1 0.0146(3) 0.0239(4) 0.0273(4) -0.0040(3) 0.0106(3) -0.0006(3) 
Co2 0.0174(4) 0.0205(4) 0.0369(5) -0.0015(4) 0.0112(3) 0.0024(3) 
O1 0.0144(17) 0.021(2) 0.027(2) -0.0026(17) 0.0118(16) 0.0010(15) 
O1S 0.038(14) 0.07(2) 0.061(18) -0.039(15) -0.004(12) -0.033(13) 
O2 0.0121(17) 0.033(2) 0.024(2) -0.0048(18) 0.0074(16) 0.0000(16) 
O3 0.024(2) 0.022(2) 0.032(2) -0.0009(18) 0.0173(18) -0.0028(16) 
O3S 0.122(10) 0.110(10) 0.090(10) 0.009(8) 0.037(8) -0.009(8) 
O4 0.0169(19) 0.030(2) 0.036(3) -0.009(2) 0.0152(19) -0.0010(17) 
O4S 0.076(17) 0.09(2) 0.048(14) -0.048(14) 0.043(13) -0.046(15) 
O5 0.029(2) 0.033(3) 0.028(2) -0.0083(19) 0.0186(19) -0.0021(19) 
O5S 0.202(19) 0.200(19) 0.190(18) 0.019(10) 0.091(11) -0.002(10) 
O6 0.021(2) 0.021(2) 0.038(3) 0.0015(19) 0.0118(19) 0.0012(17) 
O6S 0.15(3) 0.031(14) 0.21(5) -0.02(2) 0.16(3) -0.02(2) 
O7 0.023(2) 0.028(2) 0.031(2) 0.0041(19) 0.0098(19) 0.0065(18) 
O8 0.033(3) 0.052(3) 0.029(3) -0.007(2) 0.000(2) 0.008(2) 
O8S 0.15(2) 0.15(3) 0.16(2) 0.007(10) 0.064(13) 0.004(10) 
O9 0.038(3) 0.049(3) 0.034(3) 0.009(2) 0.021(2) 0.006(2) 
O9S 0.085(12) 0.084(13) 0.074(12) -0.002(9) 0.040(9) -0.003(9) 
O10 0.053(3) 0.068(4) 0.041(3) 0.006(3) 0.014(3) 0.002(3) 
O11 0.044(3) 0.133(6) 0.059(4) 0.023(4) 0.034(3) 0.012(4) 
O12 0.037(3) 0.137(7) 0.060(4) 0.037(4) 0.022(3) 0.018(4) 
O13 0.0197(19) 0.019(2) 0.032(2) -0.0036(18) 0.0127(18) 0.0046(16) 
O14 0.022(2) 0.025(2) 0.032(2) -0.0055(19) 0.0086(18) 0.0047(17) 
O15 0.035(2) 0.029(2) 0.030(2) -0.007(2) 0.014(2) 0.0047(19) 
O16 0.029(2) 0.026(2) 0.047(3) 0.005(2) 0.025(2) 0.0035(18) 
O17 0.018(2) 0.027(2) 0.043(3) -0.001(2) 0.0096(19) 0.0045(17) 
O18 0.028(2) 0.023(2) 0.037(3) -0.0003(19) 0.014(2) 0.0099(18) 
O19 0.023(2) 0.023(2) 0.035(3) -0.0016(19) 0.0101(19) 0.0023(17) 
O20 0.029(2) 0.048(3) 0.041(3) -0.006(2) 0.009(2) 0.007(2) 
O21 0.071(4) 0.054(4) 0.060(4) -0.002(3) 0.040(3) 0.002(3) 
O22 0.035(3) 0.099(5) 0.058(4) 0.013(4) -0.002(3) 0.005(3) 
O23 0.065(4) 0.048(3) 0.043(3) 0.013(3) 0.031(3) 0.016(3) 
N1 0.023(3) 0.032(3) 0.038(3) -0.008(2) 0.016(2) -0.006(2) 
N2 0.039(3) 0.058(4) 0.048(4) 0.011(3) 0.023(3) 0.004(3) 
N3 0.029(3) 0.028(3) 0.064(4) 0.000(3) 0.019(3) -0.003(2) 
N4 0.025(3) 0.040(4) 0.059(4) -0.002(3) 0.007(3) 0.001(3) 
C1 0.013(2) 0.030(3) 0.038(4) -0.002(3) 0.012(3) 0.001(2) 
C2 0.045(4) 0.043(4) 0.050(5) -0.002(4) 0.034(4) -0.004(3) 
C2S 0.118(19) 0.017(8) 0.049(11) -0.020(8) 0.019(12) -0.013(10) 
C3 0.038(4) 0.043(4) 0.053(5) -0.008(4) 0.031(4) -0.009(3) 
C4 0.018(3) 0.043(4) 0.061(5) -0.002(4) 0.011(3) -0.007(3) 
C5 0.017(3) 0.040(4) 0.045(4) -0.006(3) 0.006(3) -0.007(3) 
C6 0.028(3) 0.034(4) 0.045(4) -0.004(3) 0.016(3) -0.006(3) 
C7 0.038(4) 0.037(4) 0.054(5) -0.013(4) 0.024(4) -0.013(3) 
C7S 0.13(2) 0.12(2) 0.12(2) -0.003(10) 0.051(12) -0.010(10) 
C8 0.060(5) 0.035(5) 0.085(7) -0.005(5) 0.019(5) -0.015(4) 
C9 0.100(8) 0.039(5) 0.101(9) -0.012(5) 0.052(7) -0.027(5) 
C10 0.014(3) 0.037(4) 0.029(3) -0.018(3) 0.008(2) -0.006(2) 
C11 0.024(3) 0.035(4) 0.041(4) -0.025(3) 0.018(3) -0.012(3) 
C12 0.034(4) 0.049(5) 0.068(6) -0.029(4) 0.028(4) -0.007(3) 
C13 0.085(7) 0.055(6) 0.118(9) -0.047(6) 0.066(7) -0.011(5) 
C14 0.109(9) 0.069(7) 0.115(9) -0.054(7) 0.087(8) -0.020(6) 
C15 0.085(7) 0.080(7) 0.070(7) -0.039(6) 0.059(6) -0.022(6) 
C16 0.050(4) 0.060(5) 0.047(5) -0.030(4) 0.033(4) -0.019(4) 
C17 0.021(3) 0.030(3) 0.033(4) 0.010(3) 0.014(3) 0.003(2) 
C18 0.022(3) 0.031(3) 0.041(4) 0.014(3) 0.018(3) 0.006(3) 
C19 0.037(4) 0.048(4) 0.038(4) 0.009(3) 0.016(3) 0.012(3) 
C20 0.046(4) 0.066(6) 0.040(5) 0.022(4) 0.013(4) 0.025(4) 
C21 0.052(5) 0.053(5) 0.067(6) 0.030(5) 0.032(5) 0.032(4) 
C22 0.046(4) 0.034(4) 0.076(6) 0.019(4) 0.038(5) 0.017(3) 
C23 0.031(3) 0.032(4) 0.052(5) 0.009(3) 0.024(3) 0.005(3) 
C24 0.066(7) 0.114(10) 0.070(7) -0.024(7) 0.008(6) 0.022(6) 
C25 0.076(7) 0.101(9) 0.063(6) 0.036(6) 0.039(6) 0.027(6) 
C26 0.019(3) 0.031(3) 0.039(4) -0.002(3) 0.018(3) 0.004(2) 
C27 0.062(5) 0.051(5) 0.074(6) -0.011(5) 0.047(5) -0.021(4) 
C28 0.083(6) 0.049(5) 0.070(6) -0.007(4) 0.059(5) -0.015(5) 
C29 0.022(3) 0.042(4) 0.044(4) -0.003(3) 0.006(3) -0.002(3) 
C30 0.035(4) 0.042(5) 0.100(8) 0.003(5) 0.020(5) -0.005(3) 
C31 0.034(3) 0.032(4) 0.044(4) -0.009(3) 0.017(3) -0.011(3) 
C32 0.057(5) 0.036(4) 0.078(6) -0.006(4) 0.033(5) -0.014(4) 
C33 0.106(9) 0.045(5) 0.102(9) -0.028(6) 0.063(7) -0.031(6) 
C34 0.162(13) 0.042(6) 0.148(12) -0.032(7) 0.104(11) -0.013(7) 
C35 0.019(3) 0.040(4) 0.030(4) -0.018(3) 0.005(3) -0.002(3) 
C36 0.026(3) 0.048(4) 0.046(4) -0.026(4) 0.017(3) -0.012(3) 
C37 0.024(3) 0.055(5) 0.070(6) -0.036(4) 0.012(4) 0.003(3) 
C38 0.033(4) 0.078(7) 0.102(8) -0.055(7) 0.026(5) -0.003(4) 
C39 0.068(7) 0.087(8) 0.134(11) -0.077(8) 0.069(7) -0.027(6) 
C40 0.088(8) 0.105(9) 0.086(8) -0.054(7) 0.066(7) -0.051(7) 
C41 0.057(5) 0.059(5) 0.060(6) -0.036(5) 0.036(4) -0.024(4) 
C42 0.021(3) 0.024(3) 0.028(3) 0.008(3) 0.014(3) 0.003(2) 
C43 0.026(3) 0.026(3) 0.031(3) 0.010(3) 0.020(3) 0.007(2) 
C44 0.029(3) 0.025(3) 0.041(4) 0.011(3) 0.022(3) 0.007(3) 
C45 0.044(4) 0.030(4) 0.053(5) 0.008(3) 0.024(4) 0.013(3) 
C46 0.049(5) 0.042(5) 0.063(6) 0.020(4) 0.021(4) 0.028(4) 
C47 0.045(4) 0.047(5) 0.041(5) 0.009(4) 0.011(4) 0.020(4) 
C48 0.038(4) 0.031(4) 0.036(4) 0.008(3) 0.019(3) 0.007(3) 
C49 0.204(16) 0.084(9) 0.130(11) 0.068(8) 0.129(12) 0.089(10) 
 
_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 O2 2.242(4) 3_666 ? 
Dy1 O3 2.263(4) . ? 
Dy1 O5 2.333(4) 3_666 ? 
Dy1 O7 2.340(4) . ? 
Dy1 O8 2.400(5) . ? 
Dy1 O9 2.426(5) . ? 
Dy1 O1 2.437(4) . ? 
Dy1 O1 2.450(4) 3_666 ? 
Dy1 Co1 3.2903(9) 3_666 ? 
Dy2 O17 2.259(4) . ? 
Dy2 O16 2.261(4) 3_766 ? 
Dy2 O15 2.346(4) . ? 
Dy2 O18 2.356(4) . ? 
Dy2 O23 2.384(5) . ? 
Dy2 O13 2.413(4) 3_766 ? 
Dy2 O13 2.456(4) . ? 
Dy2 O20 2.461(5) . ? 
Dy2 Co2 3.2916(9) 3_766 ? 
Co1 O3 1.873(4) . ? 
Co1 O2 1.879(4) . ? 
Co1 O4 1.914(4) . ? 
Co1 O6 1.918(4) . ? 
Co1 O1 1.934(4) . ? 
Co1 N1 1.983(5) . ? 
Co1 Dy1 3.2903(9) 3_666 ? 
Co2 O17 1.864(4) . ? 
Co2 O16 1.877(5) . ? 
Co2 O19 1.896(4) 3_766 ? 
Co2 O14 1.910(4) . ? 
Co2 O13 1.935(4) . ? 
Co2 N3 1.981(6) . ? 
Co2 Dy2 3.2916(9) 3_766 ? 
O1 C1 1.451(6) . ? 
O1 Dy1 2.450(4) 3_666 ? 
O1S C7S 1.419(10) . ? 
O1S H1S 0.8085 . ? 
O2 C4 1.404(7) . ? 
O2 Dy1 2.242(4) 3_666 ? 
O3 C2 1.419(8) . ? 
O3S C2S 1.415(10) . ? 
O3S H3S 0.8200 . ? 
O4 C10 1.257(8) . ? 
O4S H1S 0.4972 . ? 
O5 C10 1.250(8) . ? 
O5 Dy1 2.333(4) 3_666 ? 
O6 C17 1.265(7) . ? 
O6S H1S 1.2272 . ? 
O7 C17 1.258(8) . ? 
O8 C24 1.447(11) . ? 
O8 H8H 0.888(10) . ? 
O9 C25 1.446(10) . ? 
O9 H9H 0.892(10) . ? 
O10 N2 1.208(8) . ? 
O11 N2 1.245(8) . ? 
O12 N2 1.270(8) . ? 
O13 C26 1.436(6) . ? 
O13 Dy2 2.413(4) 3_766 ? 
O14 C35 1.249(8) . ? 
O15 C35 1.266(8) . ? 
O16 C27 1.412(8) . ? 
O16 Dy2 2.261(4) 3_766 ? 
O17 C29 1.412(8) . ? 
O18 C42 1.238(7) . ? 
O19 C42 1.275(7) . ? 
O19 Co2 1.896(4) 3_766 ? 
O20 N4 1.311(8) . ? 
O21 N4 1.231(9) . ? 
O22 N4 1.243(8) . ? 
O23 C49 1.426(11) . ? 
O23 H23H 0.891(10) . ? 
N1 C5 1.487(9) . ? 
N1 C6 1.488(8) . ? 
N1 C3 1.504(8) . ? 
N3 C30 1.470(9) . ? 
N3 C31 1.486(9) . ? 
N3 C28 1.517(10) . ? 
C1 H1A 0.9600 . ? 
C1 H1B 0.9600 . ? 
C1 H1C 0.9600 . ? 
C2 C3 1.492(10) . ? 
C2 H2A 0.9700 . ? 
C2 H2B 0.9700 . ? 
C2S H2S1 0.9600 . ? 
C2S H2S2 0.9600 . ? 
C2S H2S3 0.9600 . ? 
C3 H3A 0.9700 . ? 
C3 H3B 0.9700 . ? 
C4 C5 1.505(10) . ? 
C4 H4A 0.9700 . ? 
C4 H4B 0.9700 . ? 
C5 H5A 0.9700 . ? 
C5 H5B 0.9700 . ? 
C6 C7 1.524(9) . ? 
C6 H6A 0.9700 . ? 
C6 H6B 0.9700 . ? 
C7 C8 1.483(11) . ? 
C7 H7A 0.9700 . ? 
C7 H7B 0.9700 . ? 
C7S H7S1 0.9483 . ? 
C7S H7S2 0.9930 . ? 
C7S H7S3 0.9544 . ? 
C8 C9 1.537(12) . ? 
C8 H8A 0.9700 . ? 
C8 H8B 0.9700 . ? 
C9 H9A 0.9600 . ? 
C9 H9B 0.9600 . ? 
C9 H9C 0.9600 . ? 
C10 C11 1.506(8) . ? 
C11 C16 1.369(10) . ? 
C11 C12 1.393(11) . ? 
C12 C13 1.385(11) . ? 
C12 H12 0.9300 . ? 
C13 C14 1.352(15) . ? 
C13 H13 0.9300 . ? 
C14 C15 1.347(15) . ? 
C14 H14 0.9300 . ? 
C15 C16 1.392(10) . ? 
C15 H15 0.9300 . ? 
C16 H16 0.9300 . ? 
C17 C18 1.500(8) . ? 
C18 C23 1.384(10) . ? 
C18 C19 1.398(10) . ? 
C19 C20 1.381(10) . ? 
C19 H19 0.9300 . ? 
C20 C21 1.385(12) . ? 
C20 H20 0.9300 . ? 
C21 C22 1.367(12) . ? 
C21 H21 0.9300 . ? 
C22 C23 1.395(9) . ? 
C22 H22 0.9300 . ? 
C23 H23 0.9300 . ? 
C24 H24A 0.9600 . ? 
C24 H24B 0.9600 . ? 
C24 H24C 0.9600 . ? 
C25 H25A 0.9600 . ? 
C25 H25B 0.9600 . ? 
C25 H25C 0.9600 . ? 
C26 H26A 0.9600 . ? 
C26 H26B 0.9600 . ? 
C26 H26C 0.9600 . ? 
C27 C28 1.466(11) . ? 
C27 H27A 0.9700 . ? 
C27 H27B 0.9700 . ? 
C28 H28A 0.9700 . ? 
C28 H28B 0.9700 . ? 
C29 C30 1.519(11) . ? 
C29 H29A 0.9700 . ? 
C29 H29B 0.9700 . ? 
C30 H30A 0.9700 . ? 
C30 H30B 0.9700 . ? 
C31 C32 1.523(10) . ? 
C31 H31A 0.9700 . ? 
C31 H31B 0.9700 . ? 
C32 C33 1.489(12) . ? 
C32 H32A 0.9700 . ? 
C32 H32B 0.9700 . ? 
C33 C34 1.451(16) . ? 
C33 H33A 0.9700 . ? 
C33 H33B 0.9700 . ? 
C34 H34A 0.9600 . ? 
C34 H34B 0.9600 . ? 
C34 H34C 0.9600 . ? 
C35 C36 1.508(9) . ? 
C36 C41 1.366(12) . ? 
C36 C37 1.406(11) . ? 
C37 C38 1.361(12) . ? 
C37 H37 0.9300 . ? 
C38 C39 1.374(16) . ? 
C38 H38 0.9300 . ? 
C39 C40 1.380(17) . ? 
C39 H39 0.9300 . ? 
C40 C41 1.431(12) . ? 
C40 H40 0.9300 . ? 
C41 H41 0.9300 . ? 
C42 C43 1.501(8) . ? 
C43 C48 1.381(9) . ? 
C43 C44 1.395(9) . ? 
C44 C45 1.381(9) . ? 
C44 H44 0.9300 . ? 
C45 C46 1.381(11) . ? 
C45 H45 0.9300 . ? 
C46 C47 1.364(11) . ? 
C46 H46 0.9300 . ? 
C47 C48 1.380(9) . ? 
C47 H47 0.9300 . ? 
C48 H48 0.9300 . ? 
C49 H49A 0.9600 . ? 
C49 H49B 0.9600 . ? 
C49 H49C 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 
O2 Dy1 O3 142.73(14) 3_666 . ? 
O2 Dy1 O5 78.70(14) 3_666 3_666 ? 
O3 Dy1 O5 112.10(14) . 3_666 ? 
O2 Dy1 O7 113.52(14) 3_666 . ? 
O3 Dy1 O7 78.52(15) . . ? 
O5 Dy1 O7 145.38(15) 3_666 . ? 
O2 Dy1 O8 76.10(17) 3_666 . ? 
O3 Dy1 O8 139.31(17) . . ? 
O5 Dy1 O8 81.14(16) 3_666 . ? 
O7 Dy1 O8 71.53(16) . . ? 
O2 Dy1 O9 138.22(16) 3_666 . ? 
O3 Dy1 O9 76.51(16) . . ? 
O5 Dy1 O9 69.90(16) 3_666 . ? 
O7 Dy1 O9 81.68(16) . . ? 
O8 Dy1 O9 72.51(18) . . ? 
O2 Dy1 O1 80.59(13) 3_666 . ? 
O3 Dy1 O1 68.27(13) . . ? 
O5 Dy1 O1 139.42(14) 3_666 . ? 
O7 Dy1 O1 75.14(14) . . ? 
O8 Dy1 O1 126.57(15) . . ? 
O9 Dy1 O1 140.82(16) . . ? 
O2 Dy1 O1 68.04(13) 3_666 3_666 ? 
O3 Dy1 O1 80.48(14) . 3_666 ? 
O5 Dy1 O1 74.12(14) 3_666 3_666 ? 
O7 Dy1 O1 140.28(14) . 3_666 ? 
O8 Dy1 O1 139.51(16) . 3_666 ? 
O9 Dy1 O1 125.14(14) . 3_666 ? 
O1 Dy1 O1 65.84(14) . 3_666 ? 
O2 Dy1 Co1 33.37(10) 3_666 3_666 ? 
O3 Dy1 Co1 115.72(11) . 3_666 ? 
O5 Dy1 Co1 67.25(11) 3_666 3_666 ? 
O7 Dy1 Co1 139.76(11) . 3_666 ? 
O8 Dy1 Co1 104.92(14) . 3_666 ? 
O9 Dy1 Co1 136.88(12) . 3_666 ? 
O1 Dy1 Co1 76.29(9) . 3_666 ? 
O1 Dy1 Co1 35.73(9) 3_666 3_666 ? 
O17 Dy2 O16 143.18(16) . 3_766 ? 
O17 Dy2 O15 78.62(16) . . ? 
O16 Dy2 O15 110.15(15) 3_766 . ? 
O17 Dy2 O18 117.65(15) . . ? 
O16 Dy2 O18 76.97(15) 3_766 . ? 
O15 Dy2 O18 143.85(15) . . ? 
O17 Dy2 O23 136.45(19) . . ? 
O16 Dy2 O23 77.34(19) 3_766 . ? 
O15 Dy2 O23 69.17(17) . . ? 
O18 Dy2 O23 78.58(17) . . ? 
O17 Dy2 O13 82.33(15) . 3_766 ? 
O16 Dy2 O13 67.87(15) 3_766 3_766 ? 
O15 Dy2 O13 139.45(14) . 3_766 ? 
O18 Dy2 O13 76.61(14) . 3_766 ? 
O23 Dy2 O13 140.83(17) . 3_766 ? 
O17 Dy2 O13 68.71(14) . . ? 
O16 Dy2 O13 79.45(15) 3_766 . ? 
O15 Dy2 O13 73.48(14) . . ? 
O18 Dy2 O13 141.37(14) . . ? 
O23 Dy2 O13 125.04(16) . . ? 
O13 Dy2 O13 66.28(15) 3_766 . ? 
O17 Dy2 O20 77.26(17) . . ? 
O16 Dy2 O20 138.20(17) 3_766 . ? 
O15 Dy2 O20 82.53(16) . . ? 
O18 Dy2 O20 71.32(16) . . ? 
O23 Dy2 O20 70.33(19) . . ? 
O13 Dy2 O20 127.37(15) 3_766 . ? 
O13 Dy2 O20 141.35(15) . . ? 
O17 Dy2 Co2 117.34(12) . 3_766 ? 
O16 Dy2 Co2 33.42(11) 3_766 3_766 ? 
O15 Dy2 Co2 136.86(11) . 3_766 ? 
O18 Dy2 Co2 67.26(11) . 3_766 ? 
O23 Dy2 Co2 106.21(15) . 3_766 ? 
O13 Dy2 Co2 35.62(10) 3_766 3_766 ? 
O13 Dy2 Co2 76.19(9) . 3_766 ? 
O20 Dy2 Co2 138.16(12) . 3_766 ? 
O3 Co1 O2 90.43(17) . . ? 
O3 Co1 O4 177.00(19) . . ? 
O2 Co1 O4 91.75(18) . . ? 
O3 Co1 O6 93.30(18) . . ? 
O2 Co1 O6 176.24(18) . . ? 
O4 Co1 O6 84.50(18) . . ? 
O3 Co1 O1 87.86(16) . . ? 
O2 Co1 O1 87.24(17) . . ? 
O4 Co1 O1 94.29(17) . . ? 
O6 Co1 O1 93.37(17) . . ? 
O3 Co1 N1 86.7(2) . . ? 
O2 Co1 N1 86.7(2) . . ? 
O4 Co1 N1 91.3(2) . . ? 
O6 Co1 N1 93.0(2) . . ? 
O1 Co1 N1 171.88(19) . . ? 
O3 Co1 Dy1 97.94(13) . 3_666 ? 
O2 Co1 Dy1 41.00(12) . 3_666 ? 
O4 Co1 Dy1 85.06(14) . 3_666 ? 
O6 Co1 Dy1 138.57(13) . 3_666 ? 
O1 Co1 Dy1 47.72(11) . 3_666 ? 
N1 Co1 Dy1 127.24(17) . 3_666 ? 
O17 Co2 O16 90.3(2) . . ? 
O17 Co2 O19 175.53(19) . 3_766 ? 
O16 Co2 O19 92.18(19) . 3_766 ? 
O17 Co2 O14 93.88(19) . . ? 
O16 Co2 O14 175.78(19) . . ? 
O19 Co2 O14 83.71(18) 3_766 . ? 
O17 Co2 O13 89.11(18) . . ? 
O16 Co2 O13 86.48(18) . . ? 
O19 Co2 O13 94.77(17) 3_766 . ? 
O14 Co2 O13 92.88(18) . . ? 
O17 Co2 N3 86.1(2) . . ? 
O16 Co2 N3 86.6(2) . . ? 
O19 Co2 N3 90.3(2) 3_766 . ? 
O14 Co2 N3 94.4(2) . . ? 
O13 Co2 N3 171.6(2) . . ? 
O17 Co2 Dy2 99.06(14) . 3_766 ? 
O16 Co2 Dy2 41.56(13) . 3_766 ? 
O19 Co2 Dy2 85.25(13) 3_766 3_766 ? 
O14 Co2 Dy2 136.65(13) . 3_766 ? 
O13 Co2 Dy2 46.57(12) . 3_766 ? 
N3 Co2 Dy2 127.51(19) . 3_766 ? 
C1 O1 Co1 121.3(3) . . ? 
C1 O1 Dy1 112.9(3) . . ? 
Co1 O1 Dy1 96.63(15) . . ? 
C1 O1 Dy1 113.5(3) . 3_666 ? 
Co1 O1 Dy1 96.55(15) . 3_666 ? 
Dy1 O1 Dy1 114.16(14) . 3_666 ? 
C7S O1S H1S 110.1 . . ? 
C4 O2 Co1 113.8(4) . . ? 
C4 O2 Dy1 140.0(4) . 3_666 ? 
Co1 O2 Dy1 105.63(16) . 3_666 ? 
C2 O3 Co1 109.7(4) . . ? 
C2 O3 Dy1 131.0(4) . . ? 
Co1 O3 Dy1 104.60(17) . . ? 
C10 O4 Co1 127.0(4) . . ? 
C10 O5 Dy1 132.5(4) . 3_666 ? 
C17 O6 Co1 127.2(4) . . ? 
C17 O7 Dy1 132.6(4) . . ? 
C24 O8 Dy1 128.2(5) . . ? 
C24 O8 H8H 111(9) . . ? 
Dy1 O8 H8H 120(9) . . ? 
C25 O9 Dy1 128.8(5) . . ? 
C25 O9 H9H 110(9) . . ? 
Dy1 O9 H9H 121(9) . . ? 
C26 O13 Co2 121.4(3) . . ? 
C26 O13 Dy2 112.0(3) . 3_766 ? 
Co2 O13 Dy2 97.81(17) . 3_766 ? 
C26 O13 Dy2 114.7(3) . . ? 
Co2 O13 Dy2 95.48(15) . . ? 
Dy2 O13 Dy2 113.72(15) 3_766 . ? 
C35 O14 Co2 125.9(4) . . ? 
C35 O15 Dy2 132.0(4) . . ? 
C27 O16 Co2 113.7(5) . . ? 
C27 O16 Dy2 140.2(5) . 3_766 ? 
Co2 O16 Dy2 105.02(18) . 3_766 ? 
C29 O17 Co2 109.8(4) . . ? 
C29 O17 Dy2 132.3(4) . . ? 
Co2 O17 Dy2 104.49(18) . . ? 
C42 O18 Dy2 132.4(4) . . ? 
C42 O19 Co2 128.3(4) . 3_766 ? 
N4 O20 Dy2 121.1(4) . . ? 
C49 O23 Dy2 129.4(5) . . ? 
C49 O23 H23H 100(9) . . ? 
Dy2 O23 H23H 117(9) . . ? 
C5 N1 C6 111.2(5) . . ? 
C5 N1 C3 110.3(5) . . ? 
C6 N1 C3 110.3(6) . . ? 
C5 N1 Co1 103.6(4) . . ? 
C6 N1 Co1 114.4(4) . . ? 
C3 N1 Co1 106.8(4) . . ? 
O10 N2 O11 120.8(7) . . ? 
O10 N2 O12 121.3(6) . . ? 
O11 N2 O12 117.9(7) . . ? 
C30 N3 C31 113.8(6) . . ? 
C30 N3 C28 108.5(7) . . ? 
C31 N3 C28 110.2(6) . . ? 
C30 N3 Co2 107.9(5) . . ? 
C31 N3 Co2 112.6(4) . . ? 
C28 N3 Co2 103.3(5) . . ? 
O21 N4 O22 119.7(7) . . ? 
O21 N4 O20 122.2(6) . . ? 
O22 N4 O20 118.1(7) . . ? 
O1 C1 H1A 109.5 . . ? 
O1 C1 H1B 109.5 . . ? 
H1A C1 H1B 109.5 . . ? 
O1 C1 H1C 109.5 . . ? 
H1A C1 H1C 109.5 . . ? 
H1B C1 H1C 109.5 . . ? 
O3 C2 C3 107.8(6) . . ? 
O3 C2 H2A 110.1 . . ? 
C3 C2 H2A 110.1 . . ? 
O3 C2 H2B 110.1 . . ? 
C3 C2 H2B 110.1 . . ? 
H2A C2 H2B 108.5 . . ? 
C2 C3 N1 110.2(5) . . ? 
C2 C3 H3A 109.6 . . ? 
N1 C3 H3A 109.6 . . ? 
C2 C3 H3B 109.6 . . ? 
N1 C3 H3B 109.6 . . ? 
H3A C3 H3B 108.1 . . ? 
O2 C4 C5 108.4(5) . . ? 
O2 C4 H4A 110.0 . . ? 
C5 C4 H4A 110.0 . . ? 
O2 C4 H4B 110.0 . . ? 
C5 C4 H4B 110.0 . . ? 
H4A C4 H4B 108.4 . . ? 
N1 C5 C4 109.0(6) . . ? 
N1 C5 H5A 109.9 . . ? 
C4 C5 H5A 109.9 . . ? 
N1 C5 H5B 109.9 . . ? 
C4 C5 H5B 109.9 . . ? 
H5A C5 H5B 108.3 . . ? 
N1 C6 C7 114.3(6) . . ? 
N1 C6 H6A 108.7 . . ? 
C7 C6 H6A 108.7 . . ? 
N1 C6 H6B 108.7 . . ? 
C7 C6 H6B 108.7 . . ? 
H6A C6 H6B 107.6 . . ? 
C8 C7 C6 112.6(6) . . ? 
C8 C7 H7A 109.1 . . ? 
C6 C7 H7A 109.1 . . ? 
C8 C7 H7B 109.1 . . ? 
C6 C7 H7B 109.1 . . ? 
H7A C7 H7B 107.8 . . ? 
O1S C7S H7S1 111.8 . . ? 
O1S C7S H7S2 107.9 . . ? 
H7S1 C7S H7S2 107.7 . . ? 
O1S C7S H7S3 111.0 . . ? 
H7S1 C7S H7S3 111.0 . . ? 
H7S2 C7S H7S3 107.2 . . ? 
C7 C8 C9 112.2(8) . . ? 
C7 C8 H8A 109.2 . . ? 
C9 C8 H8A 109.2 . . ? 
C7 C8 H8B 109.2 . . ? 
C9 C8 H8B 109.2 . . ? 
H8A C8 H8B 107.9 . . ? 
C8 C9 H9A 109.5 . . ? 
C8 C9 H9B 109.5 . . ? 
H9A C9 H9B 109.5 . . ? 
C8 C9 H9C 109.5 . . ? 
H9A C9 H9C 109.5 . . ? 
H9B C9 H9C 109.5 . . ? 
O5 C10 O4 127.3(5) . . ? 
O5 C10 C11 117.7(6) . . ? 
O4 C10 C11 115.0(6) . . ? 
C16 C11 C12 120.2(7) . . ? 
C16 C11 C10 120.2(7) . . ? 
C12 C11 C10 119.5(7) . . ? 
C13 C12 C11 118.1(9) . . ? 
C13 C12 H12 120.9 . . ? 
C11 C12 H12 120.9 . . ? 
C14 C13 C12 121.4(10) . . ? 
C14 C13 H13 119.3 . . ? 
C12 C13 H13 119.3 . . ? 
C15 C14 C13 120.4(9) . . ? 
C15 C14 H14 119.8 . . ? 
C13 C14 H14 119.8 . . ? 
C14 C15 C16 120.4(10) . . ? 
C14 C15 H15 119.8 . . ? 
C16 C15 H15 119.8 . . ? 
C11 C16 C15 119.5(9) . . ? 
C11 C16 H16 120.3 . . ? 
C15 C16 H16 120.3 . . ? 
O7 C17 O6 126.3(6) . . ? 
O7 C17 C18 119.2(6) . . ? 
O6 C17 C18 114.5(6) . . ? 
C23 C18 C19 120.5(6) . . ? 
C23 C18 C17 119.9(6) . . ? 
C19 C18 C17 119.6(6) . . ? 
C20 C19 C18 119.2(8) . . ? 
C20 C19 H19 120.4 . . ? 
C18 C19 H19 120.4 . . ? 
C19 C20 C21 120.3(8) . . ? 
C19 C20 H20 119.9 . . ? 
C21 C20 H20 119.9 . . ? 
C22 C21 C20 120.4(7) . . ? 
C22 C21 H21 119.8 . . ? 
C20 C21 H21 119.8 . . ? 
C21 C22 C23 120.5(8) . . ? 
C21 C22 H22 119.8 . . ? 
C23 C22 H22 119.8 . . ? 
C18 C23 C22 119.1(7) . . ? 
C18 C23 H23 120.4 . . ? 
C22 C23 H23 120.4 . . ? 
O8 C24 H24A 109.5 . . ? 
O8 C24 H24B 109.5 . . ? 
H24A C24 H24B 109.5 . . ? 
O8 C24 H24C 109.5 . . ? 
H24A C24 H24C 109.5 . . ? 
H24B C24 H24C 109.5 . . ? 
O9 C25 H25A 109.5 . . ? 
O9 C25 H25B 109.5 . . ? 
H25A C25 H25B 109.5 . . ? 
O9 C25 H25C 109.5 . . ? 
H25A C25 H25C 109.5 . . ? 
H25B C25 H25C 109.5 . . ? 
O13 C26 H26A 109.5 . . ? 
O13 C26 H26B 109.5 . . ? 
H26A C26 H26B 109.5 . . ? 
O13 C26 H26C 109.5 . . ? 
H26A C26 H26C 109.5 . . ? 
H26B C26 H26C 109.5 . . ? 
O16 C27 C28 109.6(6) . . ? 
O16 C27 H27A 109.8 . . ? 
C28 C27 H27A 109.8 . . ? 
O16 C27 H27B 109.8 . . ? 
C28 C27 H27B 109.8 . . ? 
H27A C27 H27B 108.2 . . ? 
C27 C28 N3 108.7(7) . . ? 
C27 C28 H28A 109.9 . . ? 
N3 C28 H28A 109.9 . . ? 
C27 C28 H28B 109.9 . . ? 
N3 C28 H28B 109.9 . . ? 
H28A C28 H28B 108.3 . . ? 
O17 C29 C30 106.8(6) . . ? 
O17 C29 H29A 110.4 . . ? 
C30 C29 H29A 110.4 . . ? 
O17 C29 H29B 110.4 . . ? 
C30 C29 H29B 110.4 . . ? 
H29A C29 H29B 108.6 . . ? 
N3 C30 C29 108.6(6) . . ? 
N3 C30 H30A 110.0 . . ? 
C29 C30 H30A 110.0 . . ? 
N3 C30 H30B 110.0 . . ? 
C29 C30 H30B 110.0 . . ? 
H30A C30 H30B 108.3 . . ? 
N3 C31 C32 115.3(6) . . ? 
N3 C31 H31A 108.4 . . ? 
C32 C31 H31A 108.4 . . ? 
N3 C31 H31B 108.4 . . ? 
C32 C31 H31B 108.4 . . ? 
H31A C31 H31B 107.5 . . ? 
C33 C32 C31 112.0(7) . . ? 
C33 C32 H32A 109.2 . . ? 
C31 C32 H32A 109.2 . . ? 
C33 C32 H32B 109.2 . . ? 
C31 C32 H32B 109.2 . . ? 
H32A C32 H32B 107.9 . . ? 
C34 C33 C32 118.6(9) . . ? 
C34 C33 H33A 107.7 . . ? 
C32 C33 H33A 107.7 . . ? 
C34 C33 H33B 107.7 . . ? 
C32 C33 H33B 107.7 . . ? 
H33A C33 H33B 107.1 . . ? 
C33 C34 H34A 109.5 . . ? 
C33 C34 H34B 109.5 . . ? 
H34A C34 H34B 109.5 . . ? 
C33 C34 H34C 109.5 . . ? 
H34A C34 H34C 109.5 . . ? 
H34B C34 H34C 109.5 . . ? 
O14 C35 O15 127.1(6) . . ? 
O14 C35 C36 115.8(6) . . ? 
O15 C35 C36 117.0(7) . . ? 
C41 C36 C37 120.6(7) . . ? 
C41 C36 C35 119.9(7) . . ? 
C37 C36 C35 119.6(7) . . ? 
C38 C37 C36 120.1(10) . . ? 
C38 C37 H37 119.9 . . ? 
C36 C37 H37 119.9 . . ? 
C37 C38 C39 120.4(10) . . ? 
C37 C38 H38 119.8 . . ? 
C39 C38 H38 119.8 . . ? 
C38 C39 C40 121.0(9) . . ? 
C38 C39 H39 119.5 . . ? 
C40 C39 H39 119.5 . . ? 
C39 C40 C41 119.1(11) . . ? 
C39 C40 H40 120.5 . . ? 
C41 C40 H40 120.5 . . ? 
C36 C41 C40 118.9(10) . . ? 
C36 C41 H41 120.6 . . ? 
C40 C41 H41 120.6 . . ? 
O18 C42 O19 126.4(5) . . ? 
O18 C42 C43 119.4(5) . . ? 
O19 C42 C43 114.1(5) . . ? 
C48 C43 C44 120.0(6) . . ? 
C48 C43 C42 119.7(6) . . ? 
C44 C43 C42 120.3(6) . . ? 
C45 C44 C43 119.7(7) . . ? 
C45 C44 H44 120.1 . . ? 
C43 C44 H44 120.1 . . ? 
C46 C45 C44 119.1(7) . . ? 
C46 C45 H45 120.5 . . ? 
C44 C45 H45 120.5 . . ? 
C47 C46 C45 121.6(7) . . ? 
C47 C46 H46 119.2 . . ? 
C45 C46 H46 119.2 . . ? 
C46 C47 C48 119.6(7) . . ? 
C46 C47 H47 120.2 . . ? 
C48 C47 H47 120.2 . . ? 
C47 C48 C43 119.9(7) . . ? 
C47 C48 H48 120.0 . . ? 
C43 C48 H48 120.0 . . ? 
O23 C49 H49A 109.5 . . ? 
O23 C49 H49B 109.5 . . ? 
H49A C49 H49B 109.5 . . ? 
O23 C49 H49C 109.5 . . ? 
H49A C49 H49C 109.5 . . ? 
H49B C49 H49C 109.5 . . ? 
 
_diffrn_measured_fraction_theta_max    0.958 
_diffrn_reflns_theta_full              27.50 
_diffrn_measured_fraction_theta_full   0.958 
_refine_diff_density_max    5.093 
_refine_diff_density_min   -1.457 
_refine_diff_density_rms    0.167 
