# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

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

data_global
_database_code_depnum_ccdc_archive 'CCDC 1401165'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;
#==========================================================================

_audit_creation_method           SHELXL-97
_audit_creation_date             '9 November 2005'
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            {CoIII2DyIII2)-acetyacetonate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H73 Co2 Dy2 N3 O20'
_chemical_formula_weight         1406.91

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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.394(3)
_cell_length_b                   12.855(3)
_cell_length_c                   17.927(4)
_cell_angle_alpha                78.16(3)
_cell_angle_beta                 89.90(3)
_cell_angle_gamma                69.62(3)
_cell_volume                     2612.9(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17199
_cell_measurement_theta_min      1.16
_cell_measurement_theta_max      25.00

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    3.527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_T_max  0.943
_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            17199
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8504
_reflns_number_gt                7496
_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 two halves of the cluster.
All atoms were refined anisotropically, with the H atoms placed
in calculated positions, except for the H-atoms of the 
bridging hydroxide ions which were found. Bond length restraints (DFIX) 
were placed on these bonds. The large residual electron density peak of
1.959 is found 1.0 A away from a 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)+(0.0314P)²+18.2143P] 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         8504
_refine_ls_number_parameters     663
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1040
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_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 1.05564(2) 0.33012(2) 1.043065(16) 0.01287(9) Uani 1 1 d . . .
Dy2 Dy 0.45453(2) 0.67249(2) 0.490299(16) 0.01232(9) Uani 1 1 d . . .
Co1 Co 0.86620(7) 0.47882(7) 0.89077(5) 0.01237(18) Uani 1 1 d . . .
Co2 Co 0.63911(7) 0.50743(7) 0.38680(5) 0.01161(18) Uani 1 1 d . . .
O1 O 0.8877(3) 0.5020(4) 0.9911(2) 0.0147(9) Uani 1 1 d D . .
O2 O 0.9487(4) 0.5762(4) 0.8580(2) 0.0132(9) Uani 1 1 d . . .
O3 O 1.0036(4) 0.3545(4) 0.9173(2) 0.0155(9) Uani 1 1 d . . .
O4 O 0.7882(4) 0.5026(4) 0.6078(3) 0.0216(10) Uani 1 1 d . . .
H4 H 0.7363 0.5663 0.5914 0.026 Uiso 1 1 calc R . .
O5 O 0.7883(4) 0.3766(4) 0.9278(3) 0.0184(10) Uani 1 1 d . . .
O6 O 0.7280(4) 0.6083(4) 0.8646(3) 0.0170(10) Uani 1 1 d . . .
O7 O 1.0686(4) 0.1446(4) 1.0276(3) 0.0222(11) Uani 1 1 d . . .
O8 O 0.9135(4) 0.2803(4) 1.1143(3) 0.0193(10) Uani 1 1 d . . .
O9 O 1.2361(4) 0.2650(4) 0.9967(3) 0.0190(10) Uani 1 1 d . . .
O10 O 1.1742(4) 0.1927(4) 1.1443(3) 0.0188(10) Uani 1 1 d . . .
O11 O 0.6157(4) 0.4884(4) 0.4939(3) 0.0139(9) Uani 1 1 d . . .
O12 O 0.5550(3) 0.4122(4) 0.3838(2) 0.0125(9) Uani 1 1 d . . .
O13 O 0.5025(4) 0.6324(4) 0.3735(2) 0.0153(9) Uani 1 1 d . . .
O14 O 0.7213(4) 0.4729(4) 0.1125(3) 0.0239(11) Uani 1 1 d . . .
H14A H 0.7724 0.4082 0.1163 0.029 Uiso 1 1 calc R . .
O15 O 0.7191(4) 0.6085(4) 0.3905(2) 0.0156(9) Uani 1 1 d . . .
O16 O 0.7753(3) 0.3757(4) 0.4036(2) 0.0151(9) Uani 1 1 d . . .
O17 O 0.4818(4) 0.8363(4) 0.4160(3) 0.0206(10) Uani 1 1 d . . .
O18 O 0.6055(4) 0.6996(4) 0.5544(2) 0.0156(9) Uani 1 1 d . . .
O19 O 0.2801(3) 0.7557(4) 0.4154(3) 0.0168(9) Uani 1 1 d . . .
O20 O 0.3379(4) 0.8231(4) 0.5450(3) 0.0192(10) Uani 1 1 d . . .
N1 N 0.8752(4) 0.4460(5) 0.7868(3) 0.0142(11) Uani 1 1 d . . .
N1S N 1.2504(18) 0.1144(12) 0.7669(8) 0.181(10) Uani 1 1 d . . .
N2 N 0.6335(4) 0.5358(5) 0.2739(3) 0.0141(11) Uani 1 1 d . . .
C1 C 0.9284(5) 0.6150(5) 0.7786(3) 0.0138(13) Uani 1 1 d . . .
H1A H 0.9836 0.6520 0.7584 0.017 Uiso 1 1 calc R . .
H1B H 0.8491 0.6711 0.7653 0.017 Uiso 1 1 calc R . .
C1S C 1.2640(11) 0.0629(9) 0.8261(7) 0.072(4) Uani 1 1 d . . .
C2 C 0.9440(5) 0.5124(6) 0.7443(4) 0.0173(14) Uani 1 1 d . . .
H2A H 0.9168 0.5376 0.6895 0.021 Uiso 1 1 calc R . .
H2B H 1.0267 0.4639 0.7488 0.021 Uiso 1 1 calc R . .
C2S C 1.2791(9) -0.0062(9) 0.9024(6) 0.061(3) Uani 1 1 d . . .
H2S1 H 1.2528 0.0431 0.9388 0.092 Uiso 1 1 calc R . .
H2S2 H 1.3609 -0.0528 0.9150 0.092 Uiso 1 1 calc R . .
H2S3 H 1.2338 -0.0558 0.9051 0.092 Uiso 1 1 calc R . .
C3 C 0.9397(6) 0.3215(6) 0.8010(4) 0.0183(14) Uani 1 1 d . . .
H3A H 0.9694 0.2999 0.7530 0.022 Uiso 1 1 calc R . .
H3B H 0.8879 0.2797 0.8199 0.022 Uiso 1 1 calc R . .
C4 C 1.0405(5) 0.2909(6) 0.8609(4) 0.0190(14) Uani 1 1 d . . .
H4A H 1.0673 0.2087 0.8846 0.023 Uiso 1 1 calc R . .
H4B H 1.1057 0.3079 0.8361 0.023 Uiso 1 1 calc R . .
C5 C 0.7584(5) 0.4777(6) 0.7466(4) 0.0162(13) Uani 1 1 d . . .
H5A H 0.7214 0.5615 0.7367 0.019 Uiso 1 1 calc R . .
H5B H 0.7115 0.4456 0.7825 0.019 Uiso 1 1 calc R . .
C6 C 0.7507(6) 0.4415(6) 0.6715(4) 0.0218(15) Uani 1 1 d . . .
H6A H 0.7976 0.3597 0.6786 0.026 Uiso 1 1 calc R . .
H6B H 0.6695 0.4507 0.6595 0.026 Uiso 1 1 calc R . .
C7 C 0.6426(7) 0.3107(7) 0.9769(5) 0.0316(18) Uani 1 1 d . . .
H7A H 0.6649 0.2506 0.9479 0.047 Uiso 1 1 calc R . .
H7B H 0.5586 0.3395 0.9789 0.047 Uiso 1 1 calc R . .
H7C H 0.6795 0.2798 1.0290 0.047 Uiso 1 1 calc R . .
C8 C 0.6810(6) 0.4062(6) 0.9385(4) 0.0192(14) Uani 1 1 d . . .
C9 C 0.5995(5) 0.5167(6) 0.9163(4) 0.0202(15) Uani 1 1 d . . .
H9 H 0.5217 0.5290 0.9276 0.024 Uiso 1 1 calc R . .
C10 C 0.6269(5) 0.6093(6) 0.8785(4) 0.0178(14) Uani 1 1 d . . .
C11 C 0.5306(5) 0.7223(6) 0.8491(4) 0.0235(15) Uani 1 1 d . . .
H11A H 0.5327 0.7760 0.8802 0.035 Uiso 1 1 calc R . .
H11B H 0.4561 0.7116 0.8521 0.035 Uiso 1 1 calc R . .
H11C H 0.5408 0.7524 0.7958 0.035 Uiso 1 1 calc R . .
C12 C 1.1221(7) -0.0560(6) 1.0690(5) 0.0299(17) Uani 1 1 d . . .
H12A H 1.1332 -0.0597 1.0154 0.045 Uiso 1 1 calc R . .
H12B H 1.0795 -0.1051 1.0909 0.045 Uiso 1 1 calc R . .
H12C H 1.1975 -0.0817 1.0976 0.045 Uiso 1 1 calc R . .
C13 C 1.0549(6) 0.0644(6) 1.0739(4) 0.0215(15) Uani 1 1 d . . .
C14 C 0.9772(6) 0.0803(6) 1.1342(4) 0.0214(15) Uani 1 1 d . . .
H14 H 0.9706 0.0143 1.1661 0.026 Uiso 1 1 calc R . .
C15 C 0.9115(5) 0.1852(6) 1.1489(4) 0.0197(14) Uani 1 1 d . . .
C16 C 0.8318(7) 0.1847(7) 1.2123(4) 0.0319(18) Uani 1 1 d . . .
H16A H 0.8613 0.2050 1.2558 0.048 Uiso 1 1 calc R . .
H16B H 0.8275 0.1087 1.2283 0.048 Uiso 1 1 calc R . .
H16C H 0.7546 0.2402 1.1941 0.048 Uiso 1 1 calc R . .
C17 C 1.4216(6) 0.1666(7) 0.9646(5) 0.0345(19) Uani 1 1 d . . .
H17A H 1.3938 0.1621 0.9147 0.052 Uiso 1 1 calc R . .
H17B H 1.4873 0.0971 0.9859 0.052 Uiso 1 1 calc R . .
H17C H 1.4460 0.2325 0.9587 0.052 Uiso 1 1 calc R . .
C18 C 1.3249(6) 0.1794(6) 1.0186(4) 0.0230(15) Uani 1 1 d . . .
C19 C 1.3431(6) 0.0995(6) 1.0877(4) 0.0274(16) Uani 1 1 d . . .
H19 H 1.4107 0.0332 1.0953 0.033 Uiso 1 1 calc R . .
C20 C 1.2680(6) 0.1113(6) 1.1463(4) 0.0213(15) Uani 1 1 d . . .
C21 C 1.2998(8) 0.0167(7) 1.2185(5) 0.039(2) Uani 1 1 d . . .
H21A H 1.2736 0.0496 1.2629 0.058 Uiso 1 1 calc R . .
H21B H 1.3837 -0.0223 1.2248 0.058 Uiso 1 1 calc R . .
H21C H 1.2625 -0.0378 1.2140 0.058 Uiso 1 1 calc R . .
C22 C 0.5754(6) 0.3702(6) 0.3172(4) 0.0181(14) Uani 1 1 d . . .
H22A H 0.5188 0.3345 0.3086 0.022 Uiso 1 1 calc R . .
H22B H 0.6539 0.3123 0.3215 0.022 Uiso 1 1 calc R . .
C23 C 0.5632(5) 0.4707(6) 0.2511(4) 0.0179(14) Uani 1 1 d . . .
H23A H 0.5914 0.4431 0.2045 0.022 Uiso 1 1 calc R . .
H23B H 0.4811 0.5207 0.2402 0.022 Uiso 1 1 calc R . .
C24 C 0.4702(5) 0.6963(6) 0.2983(3) 0.0179(14) Uani 1 1 d . . .
H24A H 0.4464 0.7784 0.2978 0.021 Uiso 1 1 calc R . .
H24B H 0.4039 0.6826 0.2771 0.021 Uiso 1 1 calc R . .
C25 C 0.5727(5) 0.6614(6) 0.2493(4) 0.0185(14) Uani 1 1 d . . .
H25A H 0.5452 0.6820 0.1946 0.022 Uiso 1 1 calc R . .
H25B H 0.6261 0.7013 0.2563 0.022 Uiso 1 1 calc R . .
C26 C 0.7518(5) 0.4998(6) 0.2441(4) 0.0163(14) Uani 1 1 d . . .
H26A H 0.7865 0.4158 0.2590 0.020 Uiso 1 1 calc R . .
H26B H 0.8001 0.5305 0.2703 0.020 Uiso 1 1 calc R . .
C27 C 0.7587(6) 0.5354(6) 0.1582(4) 0.0189(14) Uani 1 1 d . . .
H27A H 0.7111 0.6170 0.1412 0.023 Uiso 1 1 calc R . .
H27B H 0.8396 0.5269 0.1484 0.023 Uiso 1 1 calc R . .
C28 C 0.8686(6) 0.6759(6) 0.4074(4) 0.0242(16) Uani 1 1 d . . .
H28A H 0.8516 0.7259 0.3563 0.036 Uiso 1 1 calc R . .
H28B H 0.9521 0.6462 0.4207 0.036 Uiso 1 1 calc R . .
H28C H 0.8289 0.7190 0.4448 0.036 Uiso 1 1 calc R . .
C29 C 0.8275(5) 0.5784(6) 0.4080(3) 0.0165(14) Uani 1 1 d . . .
C30 C 0.9059(5) 0.4670(6) 0.4243(4) 0.0182(14) Uani 1 1 d . . .
H30 H 0.9837 0.4544 0.4390 0.022 Uiso 1 1 calc R . .
C31 C 0.8766(5) 0.3725(6) 0.4201(3) 0.0175(14) Uani 1 1 d . . .
C32 C 0.9685(5) 0.2575(6) 0.4329(4) 0.0213(15) Uani 1 1 d . . .
H32A H 0.9463 0.2042 0.4715 0.032 Uiso 1 1 calc R . .
H32B H 1.0414 0.2615 0.4508 0.032 Uiso 1 1 calc R . .
H32C H 0.9783 0.2312 0.3849 0.032 Uiso 1 1 calc R . .
C33 C 0.5324(7) 0.9942(7) 0.3603(5) 0.0333(18) Uani 1 1 d . . .
H33A H 0.5920 0.9670 0.3256 0.050 Uiso 1 1 calc R . .
H33B H 0.5452 1.0549 0.3801 0.050 Uiso 1 1 calc R . .
H33C H 0.4561 1.0236 0.3325 0.050 Uiso 1 1 calc R . .
C34 C 0.5386(6) 0.8967(6) 0.4263(4) 0.0230(15) Uani 1 1 d . . .
C35 C 0.6084(6) 0.8792(6) 0.4921(4) 0.0254(16) Uani 1 1 d . . .
H35 H 0.6384 0.9366 0.4964 0.031 Uiso 1 1 calc R . .
C36 C 0.6367(6) 0.7857(6) 0.5509(4) 0.0233(15) Uani 1 1 d . . .
C37 C 0.7169(7) 0.7778(7) 0.6165(4) 0.0310(17) Uani 1 1 d . . .
H37A H 0.6789 0.7702 0.6643 0.046 Uiso 1 1 calc R . .
H37B H 0.7362 0.8468 0.6083 0.046 Uiso 1 1 calc R . .
H37C H 0.7876 0.7114 0.6197 0.046 Uiso 1 1 calc R . .
C38 C 0.1108(6) 0.8783(7) 0.3389(4) 0.0289(17) Uani 1 1 d . . .
H38A H 0.1520 0.8564 0.2946 0.043 Uiso 1 1 calc R . .
H38B H 0.0665 0.9601 0.3268 0.043 Uiso 1 1 calc R . .
H38C H 0.0580 0.8365 0.3517 0.043 Uiso 1 1 calc R . .
C39 C 0.1966(6) 0.8501(6) 0.4063(4) 0.0202(15) Uani 1 1 d . . .
C40 C 0.1755(6) 0.9248(6) 0.4558(4) 0.0220(15) Uani 1 1 d . . .
H40 H 0.1131 0.9953 0.4418 0.026 Uiso 1 1 calc R . .
C41 C 0.2407(5) 0.9020(5) 0.5250(4) 0.0181(14) Uani 1 1 d . . .
C42 C 0.1906(6) 0.9755(6) 0.5819(4) 0.0243(15) Uani 1 1 d . . .
H42A H 0.1412 0.9434 0.6144 0.036 Uiso 1 1 calc R . .
H42B H 0.1447 1.0528 0.5543 0.036 Uiso 1 1 calc R . .
H42C H 0.2534 0.9779 0.6138 0.036 Uiso 1 1 calc R . .
H1 H 0.825(5) 0.523(8) 1.017(5) 0.05(3) Uiso 1 1 d D . .
H11 H 0.670(8) 0.465(8) 0.517(5) 0.03(3) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O3 2.275(4) . ?
Dy1 O9 2.316(4) . ?
Dy1 O2 2.330(4) 2_767 ?
Dy1 O10 2.336(5) . ?
Dy1 O8 2.364(4) . ?
Dy1 O7 2.407(5) . ?
Dy1 O1 2.457(4) 2_767 ?
Dy1 O1 2.458(4) . ?
Dy2 O13 2.286(4) . ?
Dy2 O12 2.318(4) 2_666 ?
Dy2 O19 2.330(4) . ?
Dy2 O18 2.360(4) . ?
Dy2 O20 2.371(4) . ?
Dy2 O17 2.381(4) . ?
Dy2 O11 2.475(4) 2_666 ?
Dy2 O11 2.498(5) . ?
Co1 O3 1.864(4) . ?
Co1 O2 1.883(4) . ?
Co1 O5 1.903(4) . ?
Co1 O6 1.903(5) . ?
Co1 O1 1.916(5) . ?
Co1 N1 1.989(5) . ?
Co1 Dy1 3.3519(12) 2_767 ?
Co2 O13 1.859(4) . ?
Co2 O12 1.871(4) . ?
Co2 O16 1.899(4) . ?
Co2 O15 1.900(4) . ?
Co2 O11 1.920(5) . ?
Co2 N2 1.979(5) . ?
Co2 Dy2 3.3644(13) 2_666 ?
O1 Dy1 2.457(4) 2_767 ?
O1 H1 0.891(10) . ?
O2 C1 1.401(7) . ?
O2 Dy1 2.330(4) 2_767 ?
O3 C4 1.405(8) . ?
O4 C6 1.421(7) . ?
O4 H4 0.8400 . ?
O5 C8 1.276(8) . ?
O6 C10 1.273(7) . ?
O7 C13 1.246(8) . ?
O8 C15 1.261(8) . ?
O9 C18 1.248(8) . ?
O10 C20 1.259(8) . ?
O11 Dy2 2.475(4) 2_666 ?
O11 H11 0.73(9) . ?
O12 C22 1.397(7) . ?
O12 Dy2 2.318(4) 2_666 ?
O13 C24 1.405(7) . ?
O14 C27 1.437(8) . ?
O14 H14A 0.8400 . ?
O15 C29 1.282(8) . ?
O16 C31 1.276(8) . ?
O17 C34 1.254(9) . ?
O18 C36 1.284(8) . ?
O19 C39 1.270(8) . ?
O20 C41 1.269(8) . ?
N1 C3 1.485(8) . ?
N1 C5 1.500(8) . ?
N1 C2 1.508(7) . ?
N1S C1S 1.107(15) . ?
N2 C25 1.493(8) . ?
N2 C23 1.508(8) . ?
N2 C26 1.508(7) . ?
C1 C2 1.519(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1S C2S 1.443(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3 C4 1.535(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.526(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.506(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.402(10) . ?
C9 C10 1.394(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.514(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.501(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.444(9) . ?
C14 C15 1.390(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.506(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.524(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.399(10) . ?
C19 C20 1.399(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.526(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.527(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.532(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.525(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.507(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.392(10) . ?
C30 C31 1.399(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.492(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.516(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.396(11) . ?
C35 C36 1.366(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.506(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.510(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.397(10) . ?
C40 C41 1.402(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.519(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Dy1 O9 79.87(16) . . ?
O3 Dy1 O2 144.37(15) . 2_767 ?
O9 Dy1 O2 113.49(16) . 2_767 ?
O3 Dy1 O10 140.66(16) . . ?
O9 Dy1 O10 74.49(16) . . ?
O2 Dy1 O10 74.34(16) 2_767 . ?
O3 Dy1 O8 107.39(16) . . ?
O9 Dy1 O8 146.24(16) . . ?
O2 Dy1 O8 80.20(15) 2_767 . ?
O10 Dy1 O8 80.50(16) . . ?
O3 Dy1 O7 75.05(16) . . ?
O9 Dy1 O7 78.27(16) . . ?
O2 Dy1 O7 138.43(15) 2_767 . ?
O10 Dy1 O7 70.91(16) . . ?
O8 Dy1 O7 72.29(16) . . ?
O3 Dy1 O1 88.41(15) . 2_767 ?
O9 Dy1 O1 74.89(15) . 2_767 ?
O2 Dy1 O1 65.59(14) 2_767 2_767 ?
O10 Dy1 O1 112.45(15) . 2_767 ?
O8 Dy1 O1 136.79(15) . 2_767 ?
O7 Dy1 O1 150.55(14) . 2_767 ?
O3 Dy1 O1 65.26(15) . . ?
O9 Dy1 O1 129.47(15) . . ?
O2 Dy1 O1 82.22(15) 2_767 . ?
O10 Dy1 O1 152.42(15) . . ?
O8 Dy1 O1 81.38(15) . . ?
O7 Dy1 O1 122.31(16) . . ?
O1 Dy1 O1 69.00(15) 2_767 . ?
O13 Dy2 O12 142.53(15) . 2_666 ?
O13 Dy2 O19 76.18(15) . . ?
O12 Dy2 O19 116.08(15) 2_666 . ?
O13 Dy2 O18 111.91(15) . . ?
O12 Dy2 O18 77.56(14) 2_666 . ?
O19 Dy2 O18 147.40(15) . . ?
O13 Dy2 O20 140.41(16) . . ?
O12 Dy2 O20 75.08(15) 2_666 . ?
O19 Dy2 O20 73.56(16) . . ?
O18 Dy2 O20 82.70(16) . . ?
O13 Dy2 O17 73.85(16) . . ?
O12 Dy2 O17 140.87(16) 2_666 . ?
O19 Dy2 O17 79.81(16) . . ?
O18 Dy2 O17 72.94(15) . . ?
O20 Dy2 O17 76.17(16) . . ?
O13 Dy2 O11 84.48(15) . 2_666 ?
O12 Dy2 O11 65.43(15) 2_666 2_666 ?
O19 Dy2 O11 78.44(16) . 2_666 ?
O18 Dy2 O11 132.50(16) . 2_666 ?
O20 Dy2 O11 113.28(15) . 2_666 ?
O17 Dy2 O11 152.34(16) . 2_666 ?
O13 Dy2 O11 64.87(16) . . ?
O12 Dy2 O11 82.82(15) 2_666 . ?
O19 Dy2 O11 130.11(16) . . ?
O18 Dy2 O11 78.87(16) . . ?
O20 Dy2 O11 153.78(16) . . ?
O17 Dy2 O11 115.26(15) . . ?
O11 Dy2 O11 68.29(17) 2_666 . ?
O3 Co1 O2 90.83(19) . . ?
O3 Co1 O5 87.01(19) . . ?
O2 Co1 O5 177.24(19) . . ?
O3 Co1 O6 178.4(2) . . ?
O2 Co1 O6 87.86(18) . . ?
O5 Co1 O6 94.28(19) . . ?
O3 Co1 O1 85.11(19) . . ?
O2 Co1 O1 86.15(18) . . ?
O5 Co1 O1 91.96(19) . . ?
O6 Co1 O1 93.89(19) . . ?
O3 Co1 N1 86.4(2) . . ?
O2 Co1 N1 87.77(19) . . ?
O5 Co1 N1 93.8(2) . . ?
O6 Co1 N1 94.4(2) . . ?
O1 Co1 N1 169.50(19) . . ?
O3 Co1 Dy1 98.65(14) . 2_767 ?
O2 Co1 Dy1 42.19(13) . 2_767 ?
O5 Co1 Dy1 136.53(14) . 2_767 ?
O6 Co1 Dy1 79.76(14) . 2_767 ?
O1 Co1 Dy1 46.32(13) . 2_767 ?
N1 Co1 Dy1 129.42(15) . 2_767 ?
O13 Co2 O12 90.13(19) . . ?
O13 Co2 O16 177.29(18) . . ?
O12 Co2 O16 87.82(18) . . ?
O13 Co2 O15 87.74(19) . . ?
O12 Co2 O15 177.77(19) . . ?
O16 Co2 O15 94.29(18) . . ?
O13 Co2 O11 85.79(19) . . ?
O12 Co2 O11 86.35(19) . . ?
O16 Co2 O11 92.3(2) . . ?
O15 Co2 O11 92.85(19) . . ?
O13 Co2 N2 86.0(2) . . ?
O12 Co2 N2 87.85(19) . . ?
O16 Co2 N2 95.6(2) . . ?
O15 Co2 N2 92.6(2) . . ?
O11 Co2 N2 170.0(2) . . ?
O13 Co2 Dy2 96.68(13) . 2_666 ?
O12 Co2 Dy2 41.37(12) . 2_666 ?
O16 Co2 Dy2 80.61(12) . 2_666 ?
O15 Co2 Dy2 138.31(14) . 2_666 ?
O11 Co2 Dy2 46.59(14) . 2_666 ?
N2 Co2 Dy2 128.95(15) . 2_666 ?
Co1 O1 Dy1 99.34(17) . 2_767 ?
Co1 O1 Dy1 100.15(19) . . ?
Dy1 O1 Dy1 111.00(15) 2_767 . ?
Co1 O1 H1 117(6) . . ?
Dy1 O1 H1 106(6) 2_767 . ?
Dy1 O1 H1 121(6) . . ?
C1 O2 Co1 108.6(3) . . ?
C1 O2 Dy1 132.3(4) . 2_767 ?
Co1 O2 Dy1 104.94(17) . 2_767 ?
C4 O3 Co1 115.2(4) . . ?
C4 O3 Dy1 135.3(4) . . ?
Co1 O3 Dy1 108.75(19) . . ?
C6 O4 H4 109.5 . . ?
C8 O5 Co1 124.9(4) . . ?
C10 O6 Co1 125.3(4) . . ?
C13 O7 Dy1 130.2(5) . . ?
C15 O8 Dy1 131.4(4) . . ?
C18 O9 Dy1 133.8(4) . . ?
C20 O10 Dy1 132.1(4) . . ?
Co2 O11 Dy2 99.1(2) . 2_666 ?
Co2 O11 Dy2 98.8(2) . . ?
Dy2 O11 Dy2 111.71(17) 2_666 . ?
Co2 O11 H11 112(7) . . ?
Dy2 O11 H11 104(7) 2_666 . ?
Dy2 O11 H11 128(7) . . ?
C22 O12 Co2 109.2(3) . . ?
C22 O12 Dy2 132.6(4) . 2_666 ?
Co2 O12 Dy2 106.38(19) . 2_666 ?
C24 O13 Co2 115.6(4) . . ?
C24 O13 Dy2 133.1(4) . . ?
Co2 O13 Dy2 108.6(2) . . ?
C27 O14 H14A 109.5 . . ?
C29 O15 Co2 125.2(4) . . ?
C31 O16 Co2 125.6(4) . . ?
C34 O17 Dy2 134.7(4) . . ?
C36 O18 Dy2 132.9(4) . . ?
C39 O19 Dy2 134.8(4) . . ?
C41 O20 Dy2 134.0(4) . . ?
C3 N1 C5 111.5(5) . . ?
C3 N1 C2 111.5(5) . . ?
C5 N1 C2 111.7(5) . . ?
C3 N1 Co1 103.6(4) . . ?
C5 N1 Co1 112.6(4) . . ?
C2 N1 Co1 105.4(4) . . ?
C25 N2 C23 112.0(5) . . ?
C25 N2 C26 111.0(5) . . ?
C23 N2 C26 111.3(5) . . ?
C25 N2 Co2 103.6(4) . . ?
C23 N2 Co2 105.7(4) . . ?
C26 N2 Co2 112.7(4) . . ?
O2 C1 C2 107.5(5) . . ?
O2 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
O2 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
N1S C1S C2S 178(2) . . ?
N1 C2 C1 108.6(5) . . ?
N1 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N1 C3 C4 108.6(5) . . ?
N1 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
N1 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
O3 C4 C3 109.2(5) . . ?
O3 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
O3 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
N1 C5 C6 118.7(5) . . ?
N1 C5 H5A 107.6 . . ?
C6 C5 H5A 107.6 . . ?
N1 C5 H5B 107.6 . . ?
C6 C5 H5B 107.6 . . ?
H5A C5 H5B 107.1 . . ?
O4 C6 C5 115.0(6) . . ?
O4 C6 H6A 108.5 . . ?
C5 C6 H6A 108.5 . . ?
O4 C6 H6B 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O5 C8 C9 125.6(6) . . ?
O5 C8 C7 114.8(6) . . ?
C9 C8 C7 119.5(6) . . ?
C10 C9 C8 123.3(6) . . ?
C10 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
O6 C10 C9 125.8(6) . . ?
O6 C10 C11 115.0(6) . . ?
C9 C10 C11 119.2(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 C13 C14 123.3(7) . . ?
O7 C13 C12 119.8(6) . . ?
C14 C13 C12 116.9(6) . . ?
C15 C14 C13 124.7(6) . . ?
C15 C14 H14 117.7 . . ?
C13 C14 H14 117.7 . . ?
O8 C15 C14 125.8(6) . . ?
O8 C15 C16 117.3(6) . . ?
C14 C15 C16 116.9(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O9 C18 C19 125.9(6) . . ?
O9 C18 C17 115.0(6) . . ?
C19 C18 C17 119.1(6) . . ?
C18 C19 C20 124.1(7) . . ?
C18 C19 H19 118.0 . . ?
C20 C19 H19 118.0 . . ?
O10 C20 C19 125.6(6) . . ?
O10 C20 C21 116.5(7) . . ?
C19 C20 C21 118.0(7) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O12 C22 C23 107.3(5) . . ?
O12 C22 H22A 110.3 . . ?
C23 C22 H22A 110.3 . . ?
O12 C22 H22B 110.3 . . ?
C23 C22 H22B 110.3 . . ?
H22A C22 H22B 108.5 . . ?
N2 C23 C22 108.2(5) . . ?
N2 C23 H23A 110.1 . . ?
C22 C23 H23A 110.1 . . ?
N2 C23 H23B 110.1 . . ?
C22 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
O13 C24 C25 109.2(5) . . ?
O13 C24 H24A 109.8 . . ?
C25 C24 H24A 109.8 . . ?
O13 C24 H24B 109.8 . . ?
C25 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
N2 C25 C24 108.2(5) . . ?
N2 C25 H25A 110.1 . . ?
C24 C25 H25A 110.1 . . ?
N2 C25 H25B 110.1 . . ?
C24 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
N2 C26 C27 117.1(5) . . ?
N2 C26 H26A 108.0 . . ?
C27 C26 H26A 108.0 . . ?
N2 C26 H26B 108.0 . . ?
C27 C26 H26B 108.0 . . ?
H26A C26 H26B 107.3 . . ?
O14 C27 C26 115.3(5) . . ?
O14 C27 H27A 108.5 . . ?
C26 C27 H27A 108.5 . . ?
O14 C27 H27B 108.5 . . ?
C26 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O15 C29 C30 125.5(6) . . ?
O15 C29 C28 114.3(6) . . ?
C30 C29 C28 120.2(6) . . ?
C29 C30 C31 123.8(6) . . ?
C29 C30 H30 118.1 . . ?
C31 C30 H30 118.1 . . ?
O16 C31 C30 125.1(6) . . ?
O16 C31 C32 115.1(6) . . ?
C30 C31 C32 119.8(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O17 C34 C35 125.3(6) . . ?
O17 C34 C33 116.3(7) . . ?
C35 C34 C33 118.4(6) . . ?
C36 C35 C34 124.9(7) . . ?
C36 C35 H35 117.6 . . ?
C34 C35 H35 117.6 . . ?
O18 C36 C35 126.1(7) . . ?
O18 C36 C37 115.7(6) . . ?
C35 C36 C37 118.2(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O19 C39 C40 125.2(6) . . ?
O19 C39 C38 116.2(6) . . ?
C40 C39 C38 118.5(6) . . ?
C39 C40 C41 124.0(6) . . ?
C39 C40 H40 118.0 . . ?
C41 C40 H40 118.0 . . ?
O20 C41 C40 125.4(6) . . ?
O20 C41 C42 116.7(6) . . ?
C40 C41 C42 117.8(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.924
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.924
_refine_diff_density_max         1.959
_refine_diff_density_min         -2.016
_refine_diff_density_rms         0.157
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_global
_database_code_depnum_ccdc_archive 'CCDC 1401166'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;
#==========================================================================

_audit_creation_method           SHELXL-97
_audit_creation_date             '9 November 2005'
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H82 Co2 Dy2 N2 O20'
_chemical_formula_weight         1426.00

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           orthorhombic
_symmetry_space_group_name_H-M   Pccn

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

_cell_length_a                   17.3414(12)
_cell_length_b                   23.9462(18)
_cell_length_c                   13.7765(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5720.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7895
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      30.43

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2872
_exptl_absorpt_coefficient_mu    3.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 Apex CCD'
_diffrn_measurement_method       'thin slice phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42147
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         30.65
_reflns_number_total             8786
_reflns_number_gt                6978
_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 half the cluster as well as a H2O 
solvent molecule. It is found that the butyl chain of the bdea2- ligands are
disordered over two positions at 0.49:0.51 occupancy. A 
carbon atom of one of the alcohol arms of the same molecule 
is also found to be disorderd over two positions at 0.38:0.62 occupancy. 
All atoms are refined anisotropically and H-atoms were placed in calculated
positions, except for the hydroxide and water H-atoms
which were found. DFIX restraints were placed on these O-H
bonds.    
;

_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)+(0.0000P)²+100.1726P] 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         8786
_refine_ls_number_parameters     390
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.1722
_refine_ls_wR_factor_gt          0.1675
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_restrained_S_all      1.270
_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 -0.04683(2) 0.426574(13) 1.04462(3) 0.01380(9) Uani 1 1 d . . .
Co1 Co 0.04409(7) 0.45410(4) 0.83195(8) 0.0186(2) Uani 1 1 d . . .
O1 O -0.0313(3) 0.4934(2) 0.9087(4) 0.0145(10) Uani 1 1 d D . .
O1S O -0.1928(5) 0.5394(4) 0.9285(7) 0.054(3) Uani 1 1 d D . .
O2 O 0.1167(3) 0.5044(2) 0.8797(5) 0.0224(13) Uani 1 1 d . . .
O3 O 0.0576(3) 0.4095(2) 0.9418(4) 0.0194(11) Uani 1 1 d . B .
O5 O -0.0327(4) 0.4034(2) 0.7858(4) 0.0233(13) Uani 1 1 d . . .
O6 O 0.0328(4) 0.5040(2) 0.7250(4) 0.0288(15) Uani 1 1 d . . .
O7 O -0.0598(3) 0.3356(2) 0.9885(4) 0.0214(12) Uani 1 1 d . . .
O8 O -0.1657(4) 0.4224(3) 0.9663(5) 0.0261(13) Uani 1 1 d . . .
O9 O 0.0444(4) 0.3856(2) 1.1482(4) 0.0237(12) Uani 1 1 d . . .
O10 O -0.1163(3) 0.3773(2) 1.1640(4) 0.0205(12) Uani 1 1 d . . .
N1 N 0.1308(6) 0.4134(3) 0.7719(6) 0.034(2) Uani 1 1 d . . .
C1 C 0.1881(5) 0.5007(4) 0.8283(7) 0.0257(18) Uani 1 1 d . . .
H1A H 0.2283 0.4880 0.8720 0.031 Uiso 1 1 calc R A 1
H1B H 0.2024 0.5373 0.8045 0.031 Uiso 1 1 calc R A 1
C2 C 0.2122(13) 0.4427(9) 0.8139(18) 0.022(6) Uani 0.37(2) 1 d P B 2
H2A H 0.2284 0.4256 0.8744 0.027 Uiso 0.37(2) 1 calc PR B 2
H2B H 0.2536 0.4400 0.7669 0.027 Uiso 0.37(2) 1 calc PR B 2
C2' C 0.1812(9) 0.4605(6) 0.7438(12) 0.031(4) Uani 0.63(2) 1 d P B 1
H2'1 H 0.1595 0.4796 0.6880 0.037 Uiso 0.63(2) 1 calc PR B 1
H2'2 H 0.2318 0.4466 0.7261 0.037 Uiso 0.63(2) 1 calc PR B 1
C3 C 0.1491(8) 0.3703(6) 0.8405(9) 0.059(3) Uani 1 1 d U B 3
H3A H 0.1539 0.3356 0.8046 0.071 Uiso 1 1 calc R B 3
H3B H 0.1996 0.3787 0.8670 0.071 Uiso 1 1 calc R B 3
C4 C 0.0990(7) 0.3602(4) 0.9197(10) 0.052(4) Uani 1 1 d . . .
H4A H 0.0632 0.3305 0.9033 0.062 Uiso 1 1 calc R B 3
H4B H 0.1286 0.3485 0.9758 0.062 Uiso 1 1 calc R B 3
C5 C 0.0975(11) 0.3805(7) 0.6757(13) 0.019(4) Uani 0.51(2) 1 d P B 5
H5A H 0.0615 0.3518 0.6963 0.023 Uiso 0.51(2) 1 calc PR B 5
H5B H 0.0699 0.4066 0.6348 0.023 Uiso 0.51(2) 1 calc PR B 5
C5' C 0.1295(14) 0.4012(10) 0.6793(15) 0.030(5) Uani 0.49(2) 1 d P B 6
H5'1 H 0.1335 0.4363 0.6444 0.036 Uiso 0.49(2) 1 calc PR B 6
H5'2 H 0.0786 0.3863 0.6655 0.036 Uiso 0.49(2) 1 calc PR B 6
C6 C 0.1619(13) 0.3538(11) 0.6178(18) 0.020(5) Uani 0.51(2) 1 d P B 5
H6A H 0.1948 0.3325 0.6610 0.024 Uiso 0.51(2) 1 calc PR B 5
H6B H 0.1929 0.3827 0.5878 0.024 Uiso 0.51(2) 1 calc PR B 5
C6' C 0.1881(13) 0.3608(11) 0.633(2) 0.019(5) Uani 0.49(2) 1 d P B 6
H6'1 H 0.1899 0.3264 0.6697 0.023 Uiso 0.49(2) 1 calc PR B 6
H6'2 H 0.2391 0.3775 0.6341 0.023 Uiso 0.49(2) 1 calc PR B 6
C7 C 0.1286(13) 0.3146(7) 0.5378(13) 0.026(4) Uani 0.51(2) 1 d P B 5
H7A H 0.0965 0.2863 0.5679 0.031 Uiso 0.51(2) 1 calc PR B 5
H7B H 0.0966 0.3362 0.4939 0.031 Uiso 0.51(2) 1 calc PR B 5
C7' C 0.1647(10) 0.3482(8) 0.5265(12) 0.022(4) Uani 0.49(2) 1 d P B 6
H7'1 H 0.1594 0.3834 0.4922 0.027 Uiso 0.49(2) 1 calc PR B 6
H7'2 H 0.2063 0.3276 0.4959 0.027 Uiso 0.49(2) 1 calc PR B 6
C8 C 0.1941(14) 0.2858(8) 0.4795(15) 0.040(6) Uani 0.51(2) 1 d P B 5
H8A H 0.2236 0.3136 0.4457 0.059 Uiso 0.51(2) 1 calc PR B 5
H8B H 0.1720 0.2603 0.4334 0.059 Uiso 0.51(2) 1 calc PR B 5
H8C H 0.2271 0.2658 0.5232 0.059 Uiso 0.51(2) 1 calc PR B 5
C8' C 0.0894(15) 0.3147(11) 0.514(2) 0.041(6) Uani 0.49(2) 1 d P B 6
H8'1 H 0.0946 0.2791 0.5456 0.061 Uiso 0.49(2) 1 calc PR B 6
H8'2 H 0.0793 0.3092 0.4464 0.061 Uiso 0.49(2) 1 calc PR B 6
H8'3 H 0.0475 0.3349 0.5430 0.061 Uiso 0.49(2) 1 calc PR B 6
C9 C -0.1428(8) 0.3711(4) 0.7041(8) 0.046(3) Uani 1 1 d . . .
H9A H -0.1198 0.3405 0.6698 0.069 Uiso 1 1 calc R . .
H9B H -0.1839 0.3866 0.6659 0.069 Uiso 1 1 calc R . .
H9C H -0.1630 0.3581 0.7650 0.069 Uiso 1 1 calc R . .
C10 C -0.0829(7) 0.4153(4) 0.7224(6) 0.032(2) Uani 1 1 d . . .
C11 C -0.0865(8) 0.4657(4) 0.6704(7) 0.041(3) Uani 1 1 d . . .
H11 H -0.1305 0.4730 0.6340 0.049 Uiso 1 1 calc R . .
C12 C -0.0267(7) 0.5057(4) 0.6705(6) 0.033(2) Uani 1 1 d . . .
C13 C -0.0294(9) 0.5545(4) 0.6019(8) 0.050(3) Uani 1 1 d . . .
H13A H -0.0095 0.5871 0.6338 0.075 Uiso 1 1 calc R . .
H13B H -0.0818 0.5611 0.5825 0.075 Uiso 1 1 calc R . .
H13C H 0.0013 0.5464 0.5457 0.075 Uiso 1 1 calc R . .
C14 C 0.1198(6) 0.3165(5) 1.2250(9) 0.041(3) Uani 1 1 d . . .
H14A H 0.1469 0.3432 1.2643 0.061 Uiso 1 1 calc R . .
H14B H 0.1493 0.3087 1.1676 0.061 Uiso 1 1 calc R . .
H14C H 0.1126 0.2827 1.2612 0.061 Uiso 1 1 calc R . .
C15 C 0.0409(5) 0.3405(4) 1.1961(6) 0.0229(16) Uani 1 1 d . . .
C16 C -0.0251(5) 0.3118(4) 1.2226(6) 0.0248(18) Uani 1 1 d . . .
H16 H -0.0195 0.2778 1.2545 0.030 Uiso 1 1 calc R . .
C17 C -0.1001(5) 0.3312(3) 1.2040(6) 0.0205(16) Uani 1 1 d . . .
C18 C -0.1676(6) 0.2942(4) 1.2316(7) 0.030(2) Uani 1 1 d . . .
H18A H -0.1961 0.2845 1.1744 0.044 Uiso 1 1 calc R . .
H18B H -0.2006 0.3139 1.2759 0.044 Uiso 1 1 calc R . .
H18C H -0.1488 0.2609 1.2622 0.044 Uiso 1 1 calc R . .
C19 C -0.2935(6) 0.3991(5) 0.9243(10) 0.051(3) Uani 1 1 d . . .
H19A H -0.2932 0.4165 0.8616 0.076 Uiso 1 1 calc R . .
H19B H -0.3129 0.4250 0.9716 0.076 Uiso 1 1 calc R . .
H19C H -0.3261 0.3667 0.9226 0.076 Uiso 1 1 calc R . .
C20 C -0.2132(6) 0.3822(4) 0.9511(7) 0.033(2) Uani 1 1 d . . .
C21 C -0.1926(7) 0.3254(4) 0.9567(9) 0.044(3) Uani 1 1 d . . .
H21 H -0.2314 0.2991 0.9473 0.053 Uiso 1 1 calc R . .
C22 C -0.1179(7) 0.3054(4) 0.9754(6) 0.031(2) Uani 1 1 d . . .
C23 C -0.1026(8) 0.2425(4) 0.9825(9) 0.050(3) Uani 1 1 d . . .
H23A H -0.0712 0.2349 1.0383 0.074 Uiso 1 1 calc R . .
H23B H -0.0763 0.2301 0.9250 0.074 Uiso 1 1 calc R . .
H23C H -0.1507 0.2230 0.9885 0.074 Uiso 1 1 calc R . .
H1 H -0.074(4) 0.497(6) 0.875(8) 0.060 Uiso 1 1 d D . .
H2S H -0.203(8) 0.5040(19) 0.943(10) 0.060 Uiso 1 1 d D . .
H1S H -0.182(8) 0.569(4) 0.965(9) 0.060 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.300(6) 5_567 ?
Dy1 O7 2.323(6) . ?
Dy1 O8 2.329(6) . ?
Dy1 O3 2.335(6) . ?
Dy1 O9 2.346(6) . ?
Dy1 O10 2.355(6) . ?
Dy1 O1 2.433(5) 5_567 ?
Dy1 O1 2.477(5) . ?
Co1 O2 1.862(6) . ?
Co1 O3 1.867(5) . ?
Co1 O6 1.907(6) . ?
Co1 O5 1.910(6) . ?
Co1 O1 1.927(5) . ?
Co1 N1 1.974(8) . ?
Co1 Dy1 3.3255(11) 5_567 ?
O1 Dy1 2.433(5) 5_567 ?
O1 H1 0.888(10) . ?
O1S H2S 0.890(10) . ?
O1S H1S 0.888(10) . ?
O2 C1 1.428(10) . ?
O2 Dy1 2.300(6) 5_567 ?
O3 C4 1.415(10) . ?
O5 C10 1.265(11) . ?
O6 C12 1.276(12) . ?
O7 C22 1.253(11) . ?
O8 C20 1.283(10) . ?
O9 C15 1.267(10) . ?
O10 C17 1.265(9) . ?
N1 C5' 1.31(2) . ?
N1 C3 1.435(14) . ?
N1 C2' 1.477(16) . ?
N1 C5 1.65(2) . ?
N1 C2 1.68(3) . ?
C1 C2 1.46(2) . ?
C1 C2' 1.516(19) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2' H2'1 0.9700 . ?
C2' H2'2 0.9700 . ?
C3 C4 1.416(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.51(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5' C6' 1.54(3) . ?
C5' H5'1 0.9700 . ?
C5' H5'2 0.9700 . ?
C6 C7 1.56(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6' C7' 1.55(3) . ?
C6' H6'1 0.9700 . ?
C6' H6'2 0.9700 . ?
C7 C8 1.55(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7' C8' 1.54(3) . ?
C7' H7'1 0.9700 . ?
C7' H7'2 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8' H8'1 0.9600 . ?
C8' H8'2 0.9600 . ?
C8' H8'3 0.9600 . ?
C9 C10 1.504(15) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.404(13) . ?
C11 C12 1.411(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.504(13) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.537(13) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.383(13) . ?
C16 C17 1.406(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.516(12) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.498(14) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.408(15) . ?
C21 C22 1.406(16) . ?
C21 H21 0.9300 . ?
C22 C23 1.533(14) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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 O7 140.8(2) 5_567 . ?
O2 Dy1 O8 77.0(2) 5_567 . ?
O7 Dy1 O8 73.7(2) . . ?
O2 Dy1 O3 144.01(19) 5_567 . ?
O7 Dy1 O3 73.1(2) . . ?
O8 Dy1 O3 113.5(2) . . ?
O2 Dy1 O9 112.4(2) 5_567 . ?
O7 Dy1 O9 82.8(2) . . ?
O8 Dy1 O9 149.4(2) . . ?
O3 Dy1 O9 76.9(2) . . ?
O2 Dy1 O10 76.97(19) 5_567 . ?
O7 Dy1 O10 73.3(2) . . ?
O8 Dy1 O10 81.3(2) . . ?
O3 Dy1 O10 137.10(19) . . ?
O9 Dy1 O10 73.2(2) . . ?
O2 Dy1 O1 66.88(19) 5_567 5_567 ?
O7 Dy1 O1 151.69(19) . 5_567 ?
O8 Dy1 O1 130.48(19) . 5_567 ?
O3 Dy1 O1 82.29(19) . 5_567 ?
O9 Dy1 O1 78.07(19) . 5_567 ?
O10 Dy1 O1 119.7(2) . 5_567 ?
O2 Dy1 O1 86.30(19) 5_567 . ?
O7 Dy1 O1 111.4(2) . . ?
O8 Dy1 O1 76.96(19) . . ?
O3 Dy1 O1 64.54(18) . . ?
O9 Dy1 O1 131.03(19) . . ?
O10 Dy1 O1 155.07(18) . . ?
O1 Dy1 O1 68.3(2) 5_567 . ?
O2 Co1 O3 89.9(3) . . ?
O2 Co1 O6 86.4(3) . . ?
O3 Co1 O6 175.9(3) . . ?
O2 Co1 O5 178.2(3) . . ?
O3 Co1 O5 89.7(3) . . ?
O6 Co1 O5 94.0(3) . . ?
O2 Co1 O1 87.1(2) . . ?
O3 Co1 O1 85.4(2) . . ?
O6 Co1 O1 92.8(3) . . ?
O5 Co1 O1 91.1(3) . . ?
O2 Co1 N1 87.2(3) . . ?
O3 Co1 N1 87.8(3) . . ?
O6 Co1 N1 93.7(3) . . ?
O5 Co1 N1 94.5(3) . . ?
O1 Co1 N1 171.1(3) . . ?
O2 Co1 Dy1 41.78(17) . 5_567 ?
O3 Co1 Dy1 94.28(18) . 5_567 ?
O6 Co1 Dy1 81.81(19) . 5_567 ?
O5 Co1 Dy1 136.5(2) . 5_567 ?
O1 Co1 Dy1 46.33(16) . 5_567 ?
N1 Co1 Dy1 128.9(3) . 5_567 ?
Co1 O1 Dy1 98.7(2) . 5_567 ?
Co1 O1 Dy1 100.0(2) . . ?
Dy1 O1 Dy1 111.7(2) 5_567 . ?
Co1 O1 H1 109(9) . . ?
Dy1 O1 H1 121(9) 5_567 . ?
Dy1 O1 H1 112(9) . . ?
H2S O1S H1S 132(10) . . ?
C1 O2 Co1 111.8(5) . . ?
C1 O2 Dy1 136.5(5) . 5_567 ?
Co1 O2 Dy1 105.6(3) . 5_567 ?
C4 O3 Co1 111.5(6) . . ?
C4 O3 Dy1 132.0(5) . . ?
Co1 O3 Dy1 107.1(2) . . ?
C10 O5 Co1 124.5(6) . . ?
C12 O6 Co1 123.8(6) . . ?
C22 O7 Dy1 131.8(6) . . ?
C20 O8 Dy1 132.5(6) . . ?
C15 O9 Dy1 129.8(6) . . ?
C17 O10 Dy1 128.9(5) . . ?
C5' N1 C3 119.0(13) . . ?
C5' N1 C2' 85.7(15) . . ?
C3 N1 C2' 126.2(12) . . ?
C5' N1 C5 26.2(12) . . ?
C3 N1 C5 105.2(10) . . ?
C2' N1 C5 111.2(10) . . ?
C5' N1 C2 116.4(16) . . ?
C3 N1 C2 83.5(12) . . ?
C2' N1 C2 43.6(10) . . ?
C5 N1 C2 140.6(11) . . ?
C5' N1 Co1 120.4(12) . . ?
C3 N1 Co1 104.3(6) . . ?
C2' N1 Co1 100.6(6) . . ?
C5 N1 Co1 107.9(8) . . ?
C2 N1 Co1 106.9(8) . . ?
O2 C1 C2 111.9(10) . . ?
O2 C1 C2' 110.6(8) . . ?
C2 C1 C2' 46.8(11) . . ?
O2 C1 H1A 109.5 . . ?
C2 C1 H1A 65.2 . . ?
C2' C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
C2 C1 H1B 137.7 . . ?
C2' C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 N1 101.7(14) . . ?
C1 C2 H2A 111.4 . . ?
N1 C2 H2A 111.4 . . ?
C1 C2 H2B 111.4 . . ?
N1 C2 H2B 111.4 . . ?
H2A C2 H2B 109.3 . . ?
N1 C2' C1 109.2(10) . . ?
N1 C2' H2'1 109.8 . . ?
C1 C2' H2'1 109.8 . . ?
N1 C2' H2'2 109.8 . . ?
C1 C2' H2'2 109.8 . . ?
H2'1 C2' H2'2 108.3 . . ?
C4 C3 N1 119.6(10) . . ?
C4 C3 H3A 107.4 . . ?
N1 C3 H3A 107.4 . . ?
C4 C3 H3B 107.4 . . ?
N1 C3 H3B 107.4 . . ?
H3A C3 H3B 106.9 . . ?
O3 C4 C3 109.5(8) . . ?
O3 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
O3 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 N1 111.6(15) . . ?
C6 C5 H5A 109.3 . . ?
N1 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
N1 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
N1 C5' C6' 122.2(19) . . ?
N1 C5' H5'1 106.8 . . ?
C6' C5' H5'1 106.8 . . ?
N1 C5' H5'2 106.8 . . ?
C6' C5' H5'2 106.8 . . ?
H5'1 C5' H5'2 106.6 . . ?
C5 C6 C7 110.8(18) . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C5' C6' C7' 110.0(18) . . ?
C5' C6' H6'1 109.7 . . ?
C7' C6' H6'1 109.7 . . ?
C5' C6' H6'2 109.7 . . ?
C7' C6' H6'2 109.7 . . ?
H6'1 C6' H6'2 108.2 . . ?
C8 C7 C6 111.3(19) . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C8' C7' C6' 115.3(18) . . ?
C8' C7' H7'1 108.4 . . ?
C6' C7' H7'1 108.4 . . ?
C8' C7' H7'2 108.4 . . ?
C6' C7' H7'2 108.4 . . ?
H7'1 C7' H7'2 107.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C10 C11 125.2(9) . . ?
O5 C10 C9 115.6(8) . . ?
C11 C10 C9 119.2(9) . . ?
C10 C11 C12 123.3(10) . . ?
C10 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
O6 C12 C11 125.0(8) . . ?
O6 C12 C13 114.7(10) . . ?
C11 C12 C13 120.3(10) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O9 C15 C16 126.9(8) . . ?
O9 C15 C14 114.2(8) . . ?
C16 C15 C14 118.9(8) . . ?
C15 C16 C17 123.6(8) . . ?
C15 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
O10 C17 C16 125.0(8) . . ?
O10 C17 C18 116.6(8) . . ?
C16 C17 C18 118.4(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O8 C20 C21 123.6(9) . . ?
O8 C20 C19 115.7(9) . . ?
C21 C20 C19 120.7(9) . . ?
C22 C21 C20 124.9(8) . . ?
C22 C21 H21 117.6 . . ?
C20 C21 H21 117.6 . . ?
O7 C22 C21 124.9(9) . . ?
O7 C22 C23 114.8(10) . . ?
C21 C22 C23 120.3(9) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        30.65
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.487
_refine_diff_density_min         -2.682
_refine_diff_density_rms         0.215
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_global
_database_code_depnum_ccdc_archive 'CCDC 1401167'
_audit_update_record             
;
2015-05-15 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;
#==========================================================================

_audit_creation_method           SHELXL-97
_audit_creation_date             '9 November 2005'
_chemical_name_systematic        
;
 ?
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H86 Co2 Dy2 N6 O20'
_chemical_formula_weight         1534.11

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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8706(8)
_cell_length_b                   11.9902(8)
_cell_length_c                   12.4045(8)
_cell_angle_alpha                68.451(2)
_cell_angle_beta                 75.006(2)
_cell_angle_gamma                77.696(2)
_cell_volume                     1572.47(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8594
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      31.12

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             774
_exptl_absorpt_coefficient_mu    2.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 Apex CCD'
_diffrn_measurement_method       'thin slice phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14457
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         27.49
_reflns_number_total             6808
_reflns_number_gt                6265
_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 half the cluster as well as one H2O and two MeCN 
solvent molecules. 
All atoms are refined anisotropically and H-atoms were placed in calculated
positions, except for the hydroxide and water H-atoms
which were found. DFIX restraints were placed on these O-H
distances.   
;

_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)+(0.0218P)²+1.7441P] 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         6808
_refine_ls_number_parameters     382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0522
_refine_ls_wR_factor_gt          0.0505
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_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 0.587650(10) 0.145408(10) 0.417068(10) 0.01155(4) Uani 1 1 d . . .
Co1 Co 0.29395(3) 0.14701(3) 0.50908(3) 0.01127(7) Uani 1 1 d . . .
O1 O 0.41675(15) 0.05519(15) 0.42927(16) 0.0123(3) Uani 1 1 d . . .
O1S O 0.5041(2) -0.0235(3) 0.2101(2) 0.0321(5) Uani 1 1 d . . .
O2 O 0.30162(15) 0.01011(15) 0.64358(14) 0.0150(4) Uani 1 1 d . . .
O3 O 0.41715(15) 0.20109(16) 0.53591(15) 0.0157(4) Uani 1 1 d . . .
O5 O 0.28897(16) 0.28738(15) 0.37211(15) 0.0170(4) Uani 1 1 d . . .
O6 O 0.17582(15) 0.08219(15) 0.47913(15) 0.0145(4) Uani 1 1 d . . .
O7 O 0.55808(16) 0.35597(16) 0.33716(15) 0.0178(4) Uani 1 1 d . . .
O8 O 0.57292(17) 0.19229(15) 0.22016(15) 0.0177(4) Uani 1 1 d . . .
O9 O 0.64603(16) 0.16927(16) 0.57273(16) 0.0179(4) Uani 1 1 d . . .
O10 O 0.77447(16) 0.21346(16) 0.33990(16) 0.0188(4) Uani 1 1 d . . .
N1 N 0.18758(19) 0.23278(19) 0.61355(18) 0.0154(4) Uani 1 1 d . . .
N1S N 0.1125(3) 0.3393(3) -0.0388(3) 0.0550(9) Uani 1 1 d . . .
N2S N 0.1423(4) -0.0249(4) 0.0677(3) 0.0590(10) Uani 1 1 d . . .
C1 C 0.2040(2) 0.0197(2) 0.7334(2) 0.0190(5) Uani 1 1 d . . .
H1A H 0.2185 -0.0376 0.8090 0.023 Uiso 1 1 calc R . .
H1B H 0.1350 0.0019 0.7176 0.023 Uiso 1 1 calc R . .
C1S C 0.0259(3) 0.3025(3) -0.0126(3) 0.0378(8) Uani 1 1 d . . .
C2 C 0.1841(3) 0.1470(3) 0.7364(3) 0.0304(7) Uani 1 1 d . . .
H2A H 0.1083 0.1615 0.7858 0.036 Uiso 1 1 calc R . .
H2B H 0.2447 0.1587 0.7694 0.036 Uiso 1 1 calc R . .
C2S C -0.0855(4) 0.2541(4) 0.0222(4) 0.0588(11) Uani 1 1 d . . .
H2S1 H -0.0767 0.1872 -0.0055 0.088 Uiso 1 1 calc R . .
H2S2 H -0.1447 0.3160 -0.0116 0.088 Uiso 1 1 calc R . .
H2S3 H -0.1088 0.2272 0.1069 0.088 Uiso 1 1 calc R . .
C3 C 0.2531(3) 0.3377(3) 0.5912(3) 0.0310(7) Uani 1 1 d . . .
H3A H 0.2416 0.4000 0.5170 0.037 Uiso 1 1 calc R . .
H3B H 0.2225 0.3725 0.6540 0.037 Uiso 1 1 calc R . .
C3S C 0.2230(4) 0.0247(4) 0.0452(3) 0.0465(10) Uani 1 1 d . . .
C4 C 0.3805(2) 0.2936(2) 0.5866(3) 0.0209(6) Uani 1 1 d . . .
H4A H 0.4255 0.3603 0.5406 0.025 Uiso 1 1 calc R . .
H4B H 0.3961 0.2633 0.6661 0.025 Uiso 1 1 calc R . .
C4S C 0.3249(3) 0.0848(4) 0.0183(3) 0.0494(10) Uani 1 1 d . . .
H4S1 H 0.3800 0.0677 -0.0473 0.074 Uiso 1 1 calc R . .
H4S2 H 0.3612 0.0562 0.0860 0.074 Uiso 1 1 calc R . .
H4S3 H 0.3014 0.1705 -0.0017 0.074 Uiso 1 1 calc R . .
C5 C 0.0707(3) 0.2817(3) 0.5828(3) 0.0313(7) Uani 1 1 d . . .
H5A H 0.0287 0.2143 0.5991 0.038 Uiso 1 1 calc R . .
H5B H 0.0816 0.3250 0.4984 0.038 Uiso 1 1 calc R . .
C6 C -0.0062(3) 0.3661(3) 0.6473(3) 0.0280(7) Uani 1 1 d . . .
H6A H -0.0189 0.3242 0.7310 0.042 Uiso 1 1 calc R . .
H6B H -0.0805 0.3919 0.6225 0.042 Uiso 1 1 calc R . .
H6C H 0.0324 0.4354 0.6290 0.042 Uiso 1 1 calc R . .
C7 C 0.2707(3) 0.4040(3) 0.1771(3) 0.0303(7) Uani 1 1 d . . .
H7A H 0.2239 0.4718 0.1978 0.045 Uiso 1 1 calc R . .
H7B H 0.2464 0.3968 0.1122 0.045 Uiso 1 1 calc R . .
H7C H 0.3521 0.4160 0.1547 0.045 Uiso 1 1 calc R . .
C8 C 0.2547(2) 0.2902(2) 0.2818(2) 0.0180(5) Uani 1 1 d . . .
C9 C 0.2031(2) 0.1999(3) 0.2757(2) 0.0197(5) Uani 1 1 d . . .
H9 H 0.1965 0.2025 0.2017 0.024 Uiso 1 1 calc R . .
C10 C 0.1607(2) 0.1054(2) 0.3745(2) 0.0161(5) Uani 1 1 d . . .
C11 C 0.0861(2) 0.0258(3) 0.3613(2) 0.0224(6) Uani 1 1 d . . .
H11A H 0.1011 -0.0552 0.4139 0.034 Uiso 1 1 calc R . .
H11B H 0.1053 0.0257 0.2813 0.034 Uiso 1 1 calc R . .
H11C H 0.0045 0.0562 0.3804 0.034 Uiso 1 1 calc R . .
C12 C 0.6972(3) 0.2590(3) 0.6913(3) 0.0289(7) Uani 1 1 d . . .
H12A H 0.7602 0.2086 0.7288 0.043 Uiso 1 1 calc R . .
H12B H 0.6232 0.2367 0.7411 0.043 Uiso 1 1 calc R . .
H12C H 0.7010 0.3421 0.6789 0.043 Uiso 1 1 calc R . .
C13 C 0.7084(2) 0.2425(2) 0.5737(2) 0.0177(5) Uani 1 1 d . . .
C14 C 0.7870(2) 0.3039(2) 0.4762(2) 0.0201(6) Uani 1 1 d . . .
H14 H 0.8228 0.3613 0.4847 0.024 Uiso 1 1 calc R . .
C15 C 0.8169(2) 0.2864(2) 0.3657(2) 0.0172(5) Uani 1 1 d . . .
C16 C 0.9060(3) 0.3587(3) 0.2702(3) 0.0271(6) Uani 1 1 d . . .
H16A H 0.8692 0.4115 0.2058 0.041 Uiso 1 1 calc R . .
H16B H 0.9692 0.3048 0.2425 0.041 Uiso 1 1 calc R . .
H16C H 0.9365 0.4059 0.3014 0.041 Uiso 1 1 calc R . .
C17 C 0.5959(3) 0.2683(3) 0.0122(2) 0.0287(7) Uani 1 1 d . . .
H17A H 0.5257 0.2396 0.0140 0.043 Uiso 1 1 calc R . .
H17B H 0.6628 0.2102 -0.0007 0.043 Uiso 1 1 calc R . .
H17C H 0.6043 0.3440 -0.0508 0.043 Uiso 1 1 calc R . .
C18 C 0.5879(2) 0.2858(2) 0.1283(2) 0.0176(5) Uani 1 1 d . . .
C19 C 0.5976(2) 0.3986(2) 0.1302(2) 0.0198(5) Uani 1 1 d . . .
H19 H 0.6150 0.4592 0.0579 0.024 Uiso 1 1 calc R . .
C20 C 0.5830(2) 0.4277(2) 0.2334(2) 0.0168(5) Uani 1 1 d . . .
C21 C 0.5981(3) 0.5538(2) 0.2210(3) 0.0267(6) Uani 1 1 d . . .
H21A H 0.6686 0.5511 0.2467 0.040 Uiso 1 1 calc R . .
H21B H 0.5316 0.5863 0.2686 0.040 Uiso 1 1 calc R . .
H21C H 0.6039 0.6042 0.1396 0.040 Uiso 1 1 calc R . .
H4 H 0.404(3) 0.062(3) 0.372(3) 0.015(8) Uiso 1 1 d . . .
H5 H 0.532(3) 0.017(3) 0.220(3) 0.022(10) Uiso 1 1 d . . .
H6 H 0.485(4) -0.073(4) 0.271(4) 0.056(14) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.2901(17) 2_656 ?
Dy1 O3 2.3062(17) . ?
Dy1 O7 2.3332(17) . ?
Dy1 O9 2.3395(17) . ?
Dy1 O8 2.3416(17) . ?
Dy1 O10 2.3662(18) . ?
Dy1 O1 2.4423(18) . ?
Dy1 O1 2.4607(17) 2_656 ?
Co1 O3 1.8666(17) . ?
Co1 O2 1.8681(17) . ?
Co1 O5 1.9057(17) . ?
Co1 O6 1.9117(17) . ?
Co1 O1 1.9201(17) . ?
Co1 N1 1.977(2) . ?
Co1 Dy1 3.3637(4) 2_656 ?
O1 Dy1 2.4608(17) 2_656 ?
O1 H4 0.74(3) . ?
O1S H5 0.70(4) . ?
O1S H6 0.78(5) . ?
O2 C1 1.402(3) . ?
O2 Dy1 2.2901(17) 2_656 ?
O3 C4 1.407(3) . ?
O5 C8 1.274(3) . ?
O6 C10 1.276(3) . ?
O7 C20 1.258(3) . ?
O8 C18 1.276(3) . ?
O9 C13 1.268(3) . ?
O10 C15 1.264(3) . ?
N1 C5 1.476(3) . ?
N1 C2 1.489(4) . ?
N1 C3 1.521(4) . ?
N1S C1S 1.127(5) . ?
N2S C3S 1.153(6) . ?
C1 C2 1.508(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1S C2S 1.457(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2S H2S1 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S3 0.9600 . ?
C3 C4 1.486(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3S C4S 1.443(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4S H4S1 0.9600 . ?
C4S H4S2 0.9600 . ?
C4S H4S3 0.9600 . ?
C5 C6 1.523(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.505(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.386(4) . ?
C9 C10 1.394(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.506(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.513(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.389(4) . ?
C14 C15 1.406(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.504(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.507(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.391(4) . ?
C19 C20 1.406(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.507(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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 144.91(6) 2_656 . ?
O2 Dy1 O7 136.32(6) 2_656 . ?
O3 Dy1 O7 75.96(6) . . ?
O2 Dy1 O9 113.66(6) 2_656 . ?
O3 Dy1 O9 73.95(6) . . ?
O7 Dy1 O9 87.38(6) . . ?
O2 Dy1 O8 73.68(6) 2_656 . ?
O3 Dy1 O8 114.29(6) . . ?
O7 Dy1 O8 73.38(6) . . ?
O9 Dy1 O8 155.57(6) . . ?
O2 Dy1 O10 77.92(6) 2_656 . ?
O3 Dy1 O10 134.68(6) . . ?
O7 Dy1 O10 72.11(6) . . ?
O9 Dy1 O10 73.29(6) . . ?
O8 Dy1 O10 86.31(6) . . ?
O2 Dy1 O1 86.09(6) 2_656 . ?
O3 Dy1 O1 64.97(6) . . ?
O7 Dy1 O1 112.04(6) . . ?
O9 Dy1 O1 127.07(6) . . ?
O8 Dy1 O1 75.30(6) . . ?
O10 Dy1 O1 158.46(6) . . ?
O2 Dy1 O1 65.39(6) 2_656 2_656 ?
O3 Dy1 O1 85.08(6) . 2_656 ?
O7 Dy1 O1 157.60(6) . 2_656 ?
O9 Dy1 O1 75.84(6) . 2_656 ?
O8 Dy1 O1 126.37(6) . 2_656 ?
O10 Dy1 O1 115.70(6) . 2_656 ?
O1 Dy1 O1 68.99(7) . 2_656 ?
O3 Co1 O2 90.64(8) . . ?
O3 Co1 O5 88.25(8) . . ?
O2 Co1 O5 178.87(8) . . ?
O3 Co1 O6 175.84(7) . . ?
O2 Co1 O6 87.79(8) . . ?
O5 Co1 O6 93.30(8) . . ?
O3 Co1 O1 84.76(8) . . ?
O2 Co1 O1 85.44(8) . . ?
O5 Co1 O1 94.25(8) . . ?
O6 Co1 O1 91.27(8) . . ?
O3 Co1 N1 86.68(8) . . ?
O2 Co1 N1 87.59(8) . . ?
O5 Co1 N1 92.55(8) . . ?
O6 Co1 N1 97.10(8) . . ?
O1 Co1 N1 168.90(8) . . ?
O3 Co1 Dy1 95.07(5) . 2_656 ?
O2 Co1 Dy1 40.48(5) . 2_656 ?
O5 Co1 Dy1 139.44(5) . 2_656 ?
O6 Co1 Dy1 81.25(5) . 2_656 ?
O1 Co1 Dy1 46.17(5) . 2_656 ?
N1 Co1 Dy1 127.97(6) . 2_656 ?
Co1 O1 Dy1 100.66(7) . . ?
Co1 O1 Dy1 99.58(7) . 2_656 ?
Dy1 O1 Dy1 111.01(7) . 2_656 ?
Co1 O1 H4 110(2) . . ?
Dy1 O1 H4 116(2) . . ?
Dy1 O1 H4 118(2) 2_656 . ?
H5 O1S H6 108(4) . . ?
C1 O2 Co1 110.03(15) . . ?
C1 O2 Dy1 135.04(15) . 2_656 ?
Co1 O2 Dy1 107.55(7) . 2_656 ?
C4 O3 Co1 113.89(15) . . ?
C4 O3 Dy1 134.32(15) . . ?
Co1 O3 Dy1 107.46(7) . . ?
C8 O5 Co1 122.95(17) . . ?
C10 O6 Co1 121.81(17) . . ?
C20 O7 Dy1 132.24(16) . . ?
C18 O8 Dy1 133.58(16) . . ?
C13 O9 Dy1 131.28(17) . . ?
C15 O10 Dy1 128.77(17) . . ?
C5 N1 C2 114.1(2) . . ?
C5 N1 C3 108.8(2) . . ?
C2 N1 C3 111.0(2) . . ?
C5 N1 Co1 114.14(16) . . ?
C2 N1 Co1 106.02(16) . . ?
C3 N1 Co1 102.10(16) . . ?
O2 C1 C2 108.1(2) . . ?
O2 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
O2 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N1S C1S C2S 179.5(5) . . ?
N1 C2 C1 108.6(2) . . ?
N1 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C4 C3 N1 109.4(2) . . ?
C4 C3 H3A 109.8 . . ?
N1 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
N1 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
N2S C3S C4S 179.0(5) . . ?
O3 C4 C3 111.5(2) . . ?
O3 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
O3 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
N1 C5 C6 115.7(2) . . ?
N1 C5 H5A 108.4 . . ?
C6 C5 H5A 108.4 . . ?
N1 C5 H5B 108.4 . . ?
C6 C5 H5B 108.4 . . ?
H5A C5 H5B 107.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O5 C8 C9 125.2(2) . . ?
O5 C8 C7 115.0(2) . . ?
C9 C8 C7 119.8(2) . . ?
C8 C9 C10 123.5(2) . . ?
C8 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
O6 C10 C9 125.1(2) . . ?
O6 C10 C11 115.7(2) . . ?
C9 C10 C11 119.1(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O9 C13 C14 124.5(2) . . ?
O9 C13 C12 116.3(2) . . ?
C14 C13 C12 119.2(2) . . ?
C13 C14 C15 125.3(2) . . ?
C13 C14 H14 117.4 . . ?
C15 C14 H14 117.4 . . ?
O10 C15 C14 124.8(3) . . ?
O10 C15 C16 116.8(2) . . ?
C14 C15 C16 118.4(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O8 C18 C19 124.3(2) . . ?
O8 C18 C17 115.9(2) . . ?
C19 C18 C17 119.9(2) . . ?
C18 C19 C20 124.8(2) . . ?
C18 C19 H19 117.6 . . ?
C20 C19 H19 117.6 . . ?
O7 C20 C19 124.9(2) . . ?
O7 C20 C21 116.5(2) . . ?
C19 C20 C21 118.6(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.943
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.943
_refine_diff_density_max         1.705
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.089
