# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
_publ_author_address
S.K.Langley
; School of Chemistry,
Monash University,
PO Box 23,
VIC 3800,
Australia
;
N.F.Chilton
; School of Chemistry,
Monash University,
PO Box 23,
VIC 3800,
Australia
;
B.Moubaraki
; School of Chemistry,
Monash University,
PO Box 23,
VIC 3800,
Australia
;
I.A.Gass
; School of Chemistry,
Monash University,
PO Box 23,
VIC 3800,
Australia
;
K.S.Murray
; School of Chemistry,
Monash University,
PO Box 23,
VIC 3800,
Australia
;
_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_fax         +61-3-9905-4597
_publ_contact_author_phone       +61-3-9905-4512

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

# SUBMISSION DETAILS

_publ_contact_author_name        'Keith. S. Murray'

_publ_contact_letter             
;
;
_publ_requested_category         ?
_publ_section_title              
;
Planar tetranuclear lanthanide clusters
with the Dy4 analogue displaying
slow magnetic relaxation.
;

data_1
_database_code_depnum_ccdc_archive 'CCDC 844391'
#TrackingRef '- 1 Gd4final.CIF'

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

_audit_creation_method           SHELXL-97
_audit_creation_date             '9 November 2005'

_publ_section_abstract           
;
;

_publ_section_comment            
;
;

_publ_section_exptl_prep         
;
;

_publ_section_exptl_refinement   
;
The asymmetric unit contains half the cluster, which lies upon
an inversion centre with disordered dichloromethane and water molecules.
The two disordered solvent DCM molecules in the ASU are set
at 1/4 occupancy and restrained usind bond (DFIX) and thermal (ISOR) restraints.
This allows for 1 DCM per molecule. The two H2O molecules are set at 1/2 and
1/4 occupancy, with thermal ISOR restraints applied. This allows for 1.5
waters per molecule.
All non-H atoms were refined anisotrpically and all H-atoms were placed
in calculated positions except for H1, which was found.
;

_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            'C53 H71 Cl2 Gd4 N2 O29.50'
_chemical_formula_weight         1907.99

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.1006(6)
_cell_length_b                   12.4134(6)
_cell_length_c                   13.2951(7)
_cell_angle_alpha                79.158(2)
_cell_angle_beta                 78.196(2)
_cell_angle_gamma                78.047(2)
_cell_volume                     1733.96(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9634
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      27.56

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_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    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             926
_exptl_absorpt_coefficient_mu    3.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.405
_exptl_absorpt_correction_T_max  0.675
_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       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24304
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7913
_reflns_number_gt                6657
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The asymmetric unit contains half the cluster, which lies upon
an inversion centre with disordered dichloromethane and water molecules.
The two disordered solvent DCM molecules in the ASU are set
at 1/4 occupancy and restrained usind bond (DFIX) and thermal (ISOR) restraints.
This allows for 1 DCM per molecule. The two H2O molecules are set at 1/2 and
1/4 occupancy, with thermal ISOR restraints applied. This allows for 1.5
waters per molecule.
All non-H atoms were refined anisotrpically and all H-atoms were placed
in calculated positions except for H1, which was found.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0117P)^2^+4.9828P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7913
_refine_ls_number_parameters     472
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0650
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.065
_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
Gd1 Gd 0.603002(17) 1.028944(16) 0.207899(13) 0.01832(6) Uani 1 1 d . . .
Gd2 Gd 0.407347(17) 0.887553(15) 0.079368(13) 0.01680(6) Uani 1 1 d . . .
O1 O 0.5973(2) 0.9598(2) 0.05744(19) 0.0174(5) Uani 1 1 d D . .
O2 O 0.2012(2) 1.0160(2) 0.12874(19) 0.0200(6) Uani 1 1 d . . .
O3 O 0.3972(2) 0.9944(2) 0.21165(19) 0.0199(6) Uani 1 1 d . . .
O4 O 0.4938(3) 1.0414(3) 0.3806(2) 0.0282(7) Uani 1 1 d . . .
O5 O 0.7187(3) 1.1772(3) 0.2330(2) 0.0331(7) Uani 1 1 d . . .
O6 O 0.7022(3) 1.1416(2) 0.0490(2) 0.0227(6) Uani 1 1 d . . .
O7 O 0.7526(3) 1.2188(3) -0.1657(2) 0.0316(7) Uani 1 1 d . . .
O8 O 0.6108(3) 0.8394(2) 0.2703(2) 0.0295(7) Uani 1 1 d . . .
O9 O 0.5082(3) 0.7512(2) 0.1932(2) 0.0290(7) Uani 1 1 d . . .
O10 O 0.4693(3) 1.2054(2) 0.2043(2) 0.0290(7) Uani 1 1 d . . .
O11 O 0.7564(3) 0.9589(3) 0.3335(2) 0.0283(7) Uani 1 1 d . . .
O12 O 0.8258(3) 0.9345(3) 0.1742(2) 0.0288(7) Uani 1 1 d . . .
O13 O 0.9312(3) 0.8467(3) 0.2953(3) 0.0416(8) Uani 1 1 d . . .
O17 O 0.4476(3) 1.1986(2) 0.0439(2) 0.0257(6) Uani 1 1 d . . .
N1 N 0.8404(3) 0.9110(3) 0.2692(3) 0.0273(8) Uani 1 1 d . . .
C1 C 0.0940(4) 1.0334(4) 0.0784(3) 0.0265(9) Uani 1 1 d . . .
H1A H 0.0368 0.9832 0.1165 0.040 Uiso 1 1 calc R . .
H1B H 0.1213 1.0180 0.0069 0.040 Uiso 1 1 calc R . .
H1C H 0.0509 1.1108 0.0778 0.040 Uiso 1 1 calc R . .
C2 C 0.1796(4) 1.0414(3) 0.2291(3) 0.0207(8) Uani 1 1 d . . .
C3 C 0.0629(4) 1.0721(4) 0.2851(3) 0.0290(10) Uani 1 1 d . . .
H3 H -0.0099 1.0766 0.2563 0.035 Uiso 1 1 calc R . .
C4 C 0.0526(4) 1.0968(5) 0.3853(3) 0.0388(12) Uani 1 1 d . . .
H4 H -0.0276 1.1180 0.4250 0.047 Uiso 1 1 calc R . .
C5 C 0.1582(4) 1.0904(4) 0.4263(3) 0.0357(11) Uani 1 1 d . . .
H5 H 0.1501 1.1070 0.4945 0.043 Uiso 1 1 calc R . .
C6 C 0.2779(4) 1.0598(4) 0.3692(3) 0.0248(9) Uani 1 1 d . . .
C7 C 0.2901(4) 1.0312(3) 0.2690(3) 0.0194(8) Uani 1 1 d . . .
C8 C 0.3815(4) 1.0588(4) 0.4185(3) 0.0281(9) Uani 1 1 d . . .
H8 H 0.3617 1.0731 0.4882 0.034 Uiso 1 1 calc R . .
C9 C 0.7003(5) 1.2137(5) 0.3309(4) 0.0452(13) Uani 1 1 d . . .
H9A H 0.7808 1.2022 0.3543 0.068 Uiso 1 1 calc R . .
H9B H 0.6437 1.1711 0.3817 0.068 Uiso 1 1 calc R . .
H9C H 0.6635 1.2931 0.3242 0.068 Uiso 1 1 calc R . .
C10 C 0.7883(4) 1.2339(4) 0.1496(4) 0.0307(10) Uani 1 1 d . . .
C11 C 0.8663(5) 1.3032(4) 0.1576(4) 0.0383(12) Uani 1 1 d . . .
H11 H 0.8721 1.3173 0.2241 0.046 Uiso 1 1 calc R . .
C12 C 0.9365(5) 1.3527(4) 0.0696(5) 0.0432(13) Uani 1 1 d . . .
H12 H 0.9909 1.3999 0.0762 0.052 Uiso 1 1 calc R . .
C13 C 0.9286(5) 1.3344(4) -0.0269(4) 0.0391(12) Uani 1 1 d . . .
H13 H 0.9789 1.3670 -0.0869 0.047 Uiso 1 1 calc R . .
C14 C 0.8441(4) 1.2660(4) -0.0369(4) 0.0303(10) Uani 1 1 d . . .
C15 C 0.7755(4) 1.2122(4) 0.0511(3) 0.0273(9) Uani 1 1 d . . .
C16 C 0.8307(5) 1.2603(4) -0.1407(4) 0.0328(10) Uani 1 1 d . . .
H16 H 0.8883 1.2920 -0.1956 0.039 Uiso 1 1 calc R . .
C17 C 0.5745(5) 0.7545(4) 0.2587(3) 0.0315(10) Uani 1 1 d . . .
C18 C 0.6252(7) 0.6450(5) 0.3249(5) 0.0596(18) Uani 1 1 d . . .
C19 C 0.6287(9) 0.6672(5) 0.4328(5) 0.080(3) Uani 1 1 d . . .
H19A H 0.5435 0.6927 0.4675 0.120 Uiso 1 1 calc R . .
H19B H 0.6794 0.7248 0.4269 0.120 Uiso 1 1 calc R . .
H19C H 0.6655 0.5985 0.4736 0.120 Uiso 1 1 calc R . .
C20 C 0.7649(9) 0.6084(7) 0.2676(8) 0.105(3) Uani 1 1 d . . .
H20A H 0.8057 0.5425 0.3094 0.157 Uiso 1 1 calc R . .
H20B H 0.8115 0.6694 0.2592 0.157 Uiso 1 1 calc R . .
H20C H 0.7634 0.5906 0.1991 0.157 Uiso 1 1 calc R . .
C21 C 0.5608(9) 0.5531(5) 0.3233(6) 0.090(3) Uani 1 1 d . . .
H21A H 0.6045 0.4834 0.3576 0.136 Uiso 1 1 calc R . .
H21B H 0.5604 0.5462 0.2511 0.136 Uiso 1 1 calc R . .
H21C H 0.4745 0.5685 0.3601 0.136 Uiso 1 1 calc R . .
C22 C 0.4249(4) 1.2462(3) 0.1237(3) 0.0239(9) Uani 1 1 d . . .
C23 C 0.3368(5) 1.3587(4) 0.1212(4) 0.0353(11) Uani 1 1 d . . .
C24 C 0.3998(8) 1.4397(6) 0.1533(8) 0.097(3) Uani 1 1 d . . .
H24A H 0.4778 1.4477 0.1045 0.146 Uiso 1 1 calc R . .
H24B H 0.4185 1.4120 0.2234 0.146 Uiso 1 1 calc R . .
H24C H 0.3444 1.5123 0.1528 0.146 Uiso 1 1 calc R . .
C25 C 0.2199(6) 1.3452(5) 0.2022(6) 0.069(2) Uani 1 1 d . . .
H25A H 0.2436 1.3177 0.2708 0.104 Uiso 1 1 calc R . .
H25B H 0.1770 1.2919 0.1842 0.104 Uiso 1 1 calc R . .
H25C H 0.1639 1.4174 0.2038 0.104 Uiso 1 1 calc R . .
C26 C 0.3011(8) 1.3995(6) 0.0154(5) 0.085(3) Uani 1 1 d . . .
H26A H 0.2491 1.4737 0.0148 0.128 Uiso 1 1 calc R . .
H26B H 0.2542 1.3479 -0.0005 0.128 Uiso 1 1 calc R . .
H26C H 0.3769 1.4036 -0.0371 0.128 Uiso 1 1 calc R . .
Cl4S Cl 0.9211(9) 1.4658(7) 0.6099(6) 0.074(2) Uani 0.25 1 d PDU A 1
Cl1S Cl 0.7294(9) 1.2286(8) 0.5735(6) 0.074(3) Uani 0.25 1 d PDU B 2
Cl2S Cl 0.8966(9) 1.3636(7) 0.4552(7) 0.085(3) Uani 0.25 1 d PDU B 2
C1S C 0.8398(16) 1.3066(15) 0.5780(9) 0.036(4) Uani 0.25 1 d PDU B 2
H1S1 H 0.8013 1.3663 0.6206 0.044 Uiso 0.25 1 calc PR B 2
H1S2 H 0.9089 1.2585 0.6106 0.044 Uiso 0.25 1 calc PR B 2
O2S O 0.767(3) 1.266(2) 0.561(2) 0.082(7) Uani 0.25 1 d PU C 4
O1S O 0.8419(11) 1.4403(7) 0.6209(6) 0.061(3) Uani 0.50 1 d PU D 3
C2S C 0.9577(14) 1.3610(15) 0.5365(16) 0.050(5) Uani 0.25 1 d PDU A 1
H2S1 H 1.0187 1.3809 0.4735 0.060 Uiso 0.25 1 calc PR A 1
H2S2 H 0.9970 1.2919 0.5768 0.060 Uiso 0.25 1 calc PR A 1
Cl3S Cl 0.8287(13) 1.3380(11) 0.5012(13) 0.140(5) Uani 0.25 1 d PDU A 1
H1 H 0.652(3) 0.912(3) 0.037(4) 0.041(16) 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
Gd1 0.01310(10) 0.03019(11) 0.01289(9) -0.00571(7) -0.00281(7) -0.00383(8)
Gd2 0.01455(10) 0.02347(10) 0.01303(9) -0.00232(7) -0.00325(7) -0.00433(7)
O1 0.0122(14) 0.0253(14) 0.0141(12) -0.0046(10) -0.0001(10) -0.0031(11)
O2 0.0130(14) 0.0350(15) 0.0125(12) -0.0051(11) -0.0023(10) -0.0035(11)
O3 0.0119(14) 0.0338(15) 0.0138(12) -0.0049(11) -0.0014(10) -0.0030(11)
O4 0.0209(16) 0.0483(19) 0.0165(14) -0.0103(13) -0.0046(11) -0.0025(13)
O5 0.0347(19) 0.0419(18) 0.0296(16) -0.0149(14) -0.0106(14) -0.0087(15)
O6 0.0206(15) 0.0295(15) 0.0219(14) -0.0054(11) -0.0052(11) -0.0106(12)
O7 0.0270(18) 0.0370(17) 0.0308(17) 0.0041(13) -0.0047(13) -0.0140(14)
O8 0.0264(17) 0.0320(17) 0.0306(16) 0.0039(13) -0.0129(13) -0.0062(13)
O9 0.0312(18) 0.0333(16) 0.0238(15) 0.0001(12) -0.0129(13) -0.0044(13)
O10 0.0273(17) 0.0356(17) 0.0257(15) -0.0079(12) -0.0091(13) -0.0019(13)
O11 0.0183(16) 0.0503(19) 0.0178(14) -0.0114(13) -0.0041(11) -0.0030(13)
O12 0.0188(16) 0.0520(19) 0.0144(13) -0.0047(12) -0.0032(11) -0.0036(13)
O13 0.0239(18) 0.060(2) 0.0366(19) -0.0035(16) -0.0130(14) 0.0072(16)
O17 0.0218(16) 0.0325(16) 0.0241(15) -0.0118(12) -0.0036(12) -0.0014(12)
N1 0.0178(19) 0.042(2) 0.0238(18) -0.0057(15) -0.0061(14) -0.0062(16)
C1 0.014(2) 0.046(3) 0.021(2) -0.0084(17) -0.0067(16) -0.0013(18)
C2 0.018(2) 0.031(2) 0.0135(17) -0.0033(15) -0.0025(14) -0.0045(16)
C3 0.014(2) 0.050(3) 0.024(2) -0.0111(19) -0.0045(16) -0.0018(19)
C4 0.019(2) 0.072(4) 0.024(2) -0.017(2) 0.0026(18) -0.001(2)
C5 0.022(2) 0.066(3) 0.019(2) -0.016(2) -0.0006(17) -0.001(2)
C6 0.017(2) 0.040(2) 0.0151(18) -0.0055(16) -0.0033(15) 0.0008(17)
C7 0.0127(19) 0.029(2) 0.0151(18) -0.0025(15) -0.0019(14) -0.0026(15)
C8 0.024(2) 0.044(3) 0.0143(18) -0.0080(17) -0.0037(16) 0.0017(19)
C9 0.044(3) 0.061(3) 0.040(3) -0.029(3) -0.014(2) -0.006(3)
C10 0.024(2) 0.027(2) 0.045(3) -0.0098(19) -0.015(2) -0.0012(18)
C11 0.035(3) 0.033(3) 0.055(3) -0.012(2) -0.025(2) -0.003(2)
C12 0.039(3) 0.030(3) 0.068(4) -0.004(2) -0.024(3) -0.011(2)
C13 0.032(3) 0.028(2) 0.057(3) 0.001(2) -0.011(2) -0.010(2)
C14 0.025(2) 0.029(2) 0.037(2) -0.0005(18) -0.0065(19) -0.0071(18)
C15 0.018(2) 0.033(2) 0.031(2) -0.0054(18) -0.0087(17) 0.0006(17)
C16 0.029(3) 0.027(2) 0.040(3) 0.0027(19) -0.003(2) -0.0101(19)
C17 0.035(3) 0.030(2) 0.026(2) 0.0071(18) -0.0093(19) -0.0059(19)
C18 0.093(5) 0.036(3) 0.061(4) 0.012(3) -0.056(4) -0.014(3)
C19 0.155(8) 0.047(4) 0.050(4) 0.018(3) -0.060(5) -0.024(4)
C20 0.105(7) 0.072(5) 0.137(8) -0.023(5) -0.068(6) 0.040(5)
C21 0.152(9) 0.040(4) 0.094(6) 0.026(4) -0.073(6) -0.032(4)
C22 0.021(2) 0.028(2) 0.024(2) -0.0106(16) -0.0014(16) -0.0038(17)
C23 0.038(3) 0.026(2) 0.040(3) -0.0090(19) -0.009(2) 0.0054(19)
C24 0.092(6) 0.041(4) 0.177(9) -0.046(5) -0.058(6) 0.006(4)
C25 0.050(4) 0.057(4) 0.081(5) -0.014(3) 0.013(3) 0.016(3)
C26 0.108(7) 0.075(5) 0.053(4) -0.014(3) -0.027(4) 0.044(4)
Cl4S 0.097(6) 0.081(5) 0.049(4) -0.031(3) -0.023(4) 0.006(4)
Cl1S 0.106(6) 0.101(6) 0.030(3) -0.030(3) 0.007(3) -0.052(5)
Cl2S 0.100(6) 0.055(4) 0.105(6) -0.012(4) -0.041(5) 0.000(4)
C1S 0.045(9) 0.044(8) 0.022(7) -0.016(6) -0.013(6) 0.005(7)
O2S 0.103(11) 0.085(11) 0.053(9) -0.045(8) 0.020(8) -0.010(8)
O1S 0.098(7) 0.037(4) 0.026(4) 0.007(3) -0.005(4) 0.026(4)
C2S 0.063(8) 0.045(7) 0.042(7) -0.012(6) -0.016(6) 0.007(6)
Cl3S 0.155(9) 0.090(7) 0.164(9) -0.051(7) -0.014(7) 0.022(6)

_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
Gd1 O8 2.333(3) . ?
Gd1 O1 2.338(3) . ?
Gd1 O10 2.377(3) . ?
Gd1 O4 2.384(3) . ?
Gd1 O3 2.399(3) . ?
Gd1 O6 2.491(3) . ?
Gd1 O12 2.497(3) . ?
Gd1 O11 2.539(3) . ?
Gd1 O5 2.556(3) . ?
Gd1 N1 2.930(4) . ?
Gd2 O17 2.300(3) 2_675 ?
Gd2 O9 2.313(3) . ?
Gd2 O3 2.366(3) . ?
Gd2 O1 2.367(3) 2_675 ?
Gd2 O1 2.401(3) . ?
Gd2 O7 2.404(3) 2_675 ?
Gd2 O6 2.406(3) 2_675 ?
Gd2 O2 2.545(3) . ?
Gd2 Gd1 3.7835(3) 2_675 ?
O1 Gd2 2.367(3) 2_675 ?
O1 H1 0.797(10) . ?
O2 C2 1.390(4) . ?
O2 C1 1.441(5) . ?
O3 C7 1.318(4) . ?
O4 C8 1.235(5) . ?
O5 C10 1.380(6) . ?
O5 C9 1.420(5) . ?
O6 C15 1.321(5) . ?
O6 Gd2 2.406(3) 2_675 ?
O7 C16 1.223(5) . ?
O7 Gd2 2.404(3) 2_675 ?
O8 C17 1.248(5) . ?
O9 C17 1.262(5) . ?
O10 C22 1.247(5) . ?
O11 N1 1.260(4) . ?
O12 N1 1.278(4) . ?
O13 N1 1.217(5) . ?
O17 C22 1.267(5) . ?
O17 Gd2 2.300(3) 2_675 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.373(5) . ?
C2 C7 1.407(5) . ?
C3 C4 1.399(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.415(5) . ?
C6 C8 1.433(6) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.372(6) . ?
C10 C15 1.425(6) . ?
C11 C12 1.381(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.367(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.429(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(6) . ?
C14 C16 1.433(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.540(6) . ?
C18 C21 1.473(9) . ?
C18 C19 1.521(8) . ?
C18 C20 1.596(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.529(6) . ?
C23 C24 1.502(8) . ?
C23 C26 1.507(8) . ?
C23 C25 1.524(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Cl4S C2S 1.705(9) . ?
Cl1S C1S 1.728(9) . ?
Cl2S C1S 1.701(9) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl3S 1.688(10) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?

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
O8 Gd1 O1 78.61(10) . . ?
O8 Gd1 O10 143.38(11) . . ?
O1 Gd1 O10 107.44(10) . . ?
O8 Gd1 O4 80.98(11) . . ?
O1 Gd1 O4 142.11(10) . . ?
O10 Gd1 O4 72.62(10) . . ?
O8 Gd1 O3 74.65(10) . . ?
O1 Gd1 O3 70.05(9) . . ?
O10 Gd1 O3 73.94(10) . . ?
O4 Gd1 O3 73.92(9) . . ?
O8 Gd1 O6 135.67(10) . . ?
O1 Gd1 O6 68.53(9) . . ?
O10 Gd1 O6 76.85(10) . . ?
O4 Gd1 O6 142.33(10) . . ?
O3 Gd1 O6 117.91(9) . . ?
O8 Gd1 O12 71.98(11) . . ?
O1 Gd1 O12 81.84(9) . . ?
O10 Gd1 O12 143.95(10) . . ?
O4 Gd1 O12 121.19(10) . . ?
O3 Gd1 O12 139.79(10) . . ?
O6 Gd1 O12 74.55(9) . . ?
O8 Gd1 O11 68.42(10) . . ?
O1 Gd1 O11 127.99(9) . . ?
O10 Gd1 O11 123.17(10) . . ?
O4 Gd1 O11 71.05(9) . . ?
O3 Gd1 O11 132.04(9) . . ?
O6 Gd1 O11 109.86(9) . . ?
O12 Gd1 O11 50.67(9) . . ?
O8 Gd1 O5 134.40(11) . . ?
O1 Gd1 O5 130.22(9) . . ?
O10 Gd1 O5 69.44(11) . . ?
O4 Gd1 O5 86.26(10) . . ?
O3 Gd1 O5 142.17(10) . . ?
O6 Gd1 O5 62.37(9) . . ?
O12 Gd1 O5 78.04(10) . . ?
O11 Gd1 O5 66.01(10) . . ?
O8 Gd1 N1 64.79(10) . . ?
O1 Gd1 N1 104.04(10) . . ?
O10 Gd1 N1 141.33(10) . . ?
O4 Gd1 N1 95.51(10) . . ?
O3 Gd1 N1 139.28(10) . . ?
O6 Gd1 N1 94.70(10) . . ?
O12 Gd1 N1 25.69(9) . . ?
O11 Gd1 N1 25.36(9) . . ?
O5 Gd1 N1 73.22(11) . . ?
O17 Gd2 O9 82.85(11) 2_675 . ?
O17 Gd2 O3 139.87(10) 2_675 . ?
O9 Gd2 O3 81.36(10) . . ?
O17 Gd2 O1 82.48(10) 2_675 2_675 ?
O9 Gd2 O1 152.86(10) . 2_675 ?
O3 Gd2 O1 95.53(9) . 2_675 ?
O17 Gd2 O1 71.80(9) 2_675 . ?
O9 Gd2 O1 81.67(10) . . ?
O3 Gd2 O1 69.55(9) . . ?
O1 Gd2 O1 72.10(11) 2_675 . ?
O17 Gd2 O7 113.73(11) 2_675 2_675 ?
O9 Gd2 O7 76.79(11) . 2_675 ?
O3 Gd2 O7 98.13(10) . 2_675 ?
O1 Gd2 O7 130.18(10) 2_675 2_675 ?
O1 Gd2 O7 156.66(10) . 2_675 ?
O17 Gd2 O6 72.37(10) 2_675 2_675 ?
O9 Gd2 O6 126.57(10) . 2_675 ?
O3 Gd2 O6 144.15(9) . 2_675 ?
O1 Gd2 O6 69.52(9) 2_675 2_675 ?
O1 Gd2 O6 129.91(9) . 2_675 ?
O7 Gd2 O6 71.62(10) 2_675 2_675 ?
O17 Gd2 O2 149.98(9) 2_675 . ?
O9 Gd2 O2 125.37(10) . . ?
O3 Gd2 O2 63.20(9) . . ?
O1 Gd2 O2 74.96(9) 2_675 . ?
O1 Gd2 O2 118.03(9) . . ?
O7 Gd2 O2 69.36(10) 2_675 . ?
O6 Gd2 O2 81.24(9) 2_675 . ?
O17 Gd2 Gd1 58.36(7) 2_675 2_675 ?
O9 Gd2 Gd1 140.78(8) . 2_675 ?
O3 Gd2 Gd1 131.63(7) . 2_675 ?
O1 Gd2 Gd1 36.20(6) 2_675 2_675 ?
O1 Gd2 Gd1 90.69(6) . 2_675 ?
O7 Gd2 Gd1 111.71(8) 2_675 2_675 ?
O6 Gd2 Gd1 40.24(6) 2_675 2_675 ?
O2 Gd2 Gd1 92.18(6) . 2_675 ?
Gd1 O1 Gd2 107.06(10) . 2_675 ?
Gd1 O1 Gd2 109.32(10) . . ?
Gd2 O1 Gd2 107.90(11) 2_675 . ?
Gd1 O1 H1 120(4) . . ?
Gd2 O1 H1 106(4) 2_675 . ?
Gd2 O1 H1 105(4) . . ?
C2 O2 C1 116.8(3) . . ?
C2 O2 Gd2 114.8(2) . . ?
C1 O2 Gd2 125.2(2) . . ?
C7 O3 Gd2 121.7(2) . . ?
C7 O3 Gd1 129.7(2) . . ?
Gd2 O3 Gd1 108.41(10) . . ?
C8 O4 Gd1 132.9(3) . . ?
C10 O5 C9 117.6(4) . . ?
C10 O5 Gd1 121.1(2) . . ?
C9 O5 Gd1 120.8(3) . . ?
C15 O6 Gd2 134.1(3) . 2_675 ?
C15 O6 Gd1 123.4(3) . . ?
Gd2 O6 Gd1 101.17(10) 2_675 . ?
C16 O7 Gd2 137.1(3) . 2_675 ?
C17 O8 Gd1 143.0(3) . . ?
C17 O9 Gd2 132.9(3) . . ?
C22 O10 Gd1 118.1(3) . . ?
N1 O11 Gd1 95.0(2) . . ?
N1 O12 Gd1 96.5(2) . . ?
C22 O17 Gd2 148.6(3) . 2_675 ?
O13 N1 O11 122.4(4) . . ?
O13 N1 O12 121.4(4) . . ?
O11 N1 O12 116.2(3) . . ?
O13 N1 Gd1 169.5(3) . . ?
O11 N1 Gd1 59.7(2) . . ?
O12 N1 Gd1 57.9(2) . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O2 124.2(4) . . ?
C3 C2 C7 122.7(4) . . ?
O2 C2 C7 113.1(3) . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 119.5(4) . . ?
C5 C6 C8 116.5(4) . . ?
C7 C6 C8 124.0(4) . . ?
O3 C7 C2 118.1(3) . . ?
O3 C7 C6 124.6(4) . . ?
C2 C7 C6 117.3(3) . . ?
O4 C8 C6 127.4(4) . . ?
O4 C8 H8 116.3 . . ?
C6 C8 H8 116.3 . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 O5 124.6(4) . . ?
C11 C10 C15 121.5(5) . . ?
O5 C10 C15 113.9(4) . . ?
C10 C11 C12 120.4(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.6(5) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 C16 122.9(4) . . ?
C13 C14 C16 116.5(4) . . ?
O6 C15 C14 124.4(4) . . ?
O6 C15 C10 118.4(4) . . ?
C14 C15 C10 117.2(4) . . ?
O7 C16 C14 126.6(4) . . ?
O7 C16 H16 116.7 . . ?
C14 C16 H16 116.7 . . ?
O8 C17 O9 125.1(4) . . ?
O8 C17 C18 115.8(4) . . ?
O9 C17 C18 118.9(4) . . ?
C21 C18 C19 114.8(6) . . ?
C21 C18 C17 112.9(5) . . ?
C19 C18 C17 109.5(5) . . ?
C21 C18 C20 104.9(7) . . ?
C19 C18 C20 108.9(6) . . ?
C17 C18 C20 105.2(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O10 C22 O17 123.5(4) . . ?
O10 C22 C23 118.6(4) . . ?
O17 C22 C23 117.9(4) . . ?
C24 C23 C26 111.7(6) . . ?
C24 C23 C25 107.3(6) . . ?
C26 C23 C25 109.7(6) . . ?
C24 C23 C22 108.3(5) . . ?
C26 C23 C22 111.3(4) . . ?
C25 C23 C22 108.4(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Cl2S C1S Cl1S 109.4(6) . . ?
Cl2S C1S H1S1 109.8 . . ?
Cl1S C1S H1S1 109.8 . . ?
Cl2S C1S H1S2 109.8 . . ?
Cl1S C1S H1S2 109.8 . . ?
H1S1 C1S H1S2 108.3 . . ?
Cl3S C2S Cl4S 110.8(7) . . ?
Cl3S C2S H2S1 109.5 . . ?
Cl4S C2S H2S1 109.5 . . ?
Cl3S C2S H2S2 109.5 . . ?
Cl4S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 108.1 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.458
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.137

# Attachment '- 2 Dy4final.CIF'

#==========================================================================
data_2Dy4final
_database_code_depnum_ccdc_archive 'CCDC 844392'
#TrackingRef '- 2 Dy4final.CIF'

_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            'C53 H71 Cl2 Dy4 N2 O29.50'
_chemical_formula_weight         1928.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   11.1148(3)
_cell_length_b                   12.4349(4)
_cell_length_c                   13.2270(4)
_cell_angle_alpha                79.175(2)
_cell_angle_beta                 78.201(2)
_cell_angle_gamma                77.741(2)
_cell_volume                     1728.65(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      30.16

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             934
_exptl_absorpt_coefficient_mu    4.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_T_max  0.642
_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       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            27401
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7933
_reflns_number_gt                6830
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The asymmetric unit contains half the cluster, which lies upon
an inversion centre with disordered dichloromethane and water molecules.
The two disordered solvent DCM molecules in the ASU are set
at 1/4 occupancy and restrained usind bond (DFIX) and thermal (ISOR) restraints.
This allows for 1 DCM per molecule. The two H2O molecules are set at 1/2 and
1/4 occupancy, with thermal ISOR restraints applied. This allows for 1.5
waters per molecule.
All non-H atoms were refined anisotrpically and all H-atoms were placed
in calculated positions except for H1, which was found.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+5.0612P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7933
_refine_ls_number_parameters     503
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0628
_refine_ls_wR_factor_gt          0.0586
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.004
_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 0.603052(15) 1.026814(15) 0.207946(13) 0.01952(5) Uani 1 1 d . . .
Dy2 Dy 0.409017(15) 0.889491(14) 0.078157(12) 0.01773(5) Uani 1 1 d . . .
O1 O 0.5965(2) 0.9600(2) 0.05726(19) 0.0182(5) Uani 1 1 d D . .
O2 O 0.2021(2) 1.0167(2) 0.12740(19) 0.0216(5) Uani 1 1 d . . .
O3 O 0.3985(2) 0.9951(2) 0.21020(19) 0.0210(5) Uani 1 1 d . . .
O4 O 0.4957(2) 1.0409(3) 0.3795(2) 0.0297(6) Uani 1 1 d . . .
O5 O 0.7172(3) 1.1728(3) 0.2347(2) 0.0359(7) Uani 1 1 d . . .
O6 O 0.6992(2) 1.1388(2) 0.0495(2) 0.0238(6) Uani 1 1 d . . .
O7 O 0.7474(3) 1.2160(3) -0.1660(2) 0.0328(7) Uani 1 1 d . . .
O8 O 0.6100(3) 0.8403(2) 0.2708(2) 0.0300(6) Uani 1 1 d . . .
O9 O 0.5063(3) 0.7544(2) 0.1931(2) 0.0311(6) Uani 1 1 d . . .
O10 O 0.4726(3) 1.2015(2) 0.2015(2) 0.0298(6) Uani 1 1 d . . .
O11 O 0.7556(3) 0.9564(3) 0.3339(2) 0.0307(6) Uani 1 1 d . . .
O12 O 0.8235(2) 0.9333(3) 0.1735(2) 0.0290(6) Uani 1 1 d . . .
O13 O 0.9322(3) 0.8468(3) 0.2938(3) 0.0430(8) Uani 1 1 d . . .
O17 O 0.4463(2) 1.2021(2) 0.0397(2) 0.0260(6) Uani 1 1 d . . .
N1 N 0.8399(3) 0.9101(3) 0.2684(3) 0.0287(8) Uani 1 1 d . . .
C1 C 0.0940(3) 1.0320(4) 0.0782(3) 0.0264(8) Uani 1 1 d . . .
H1A H 0.0390 0.9830 0.1172 0.040 Uiso 1 1 calc R . .
H1B H 0.1200 1.0154 0.0081 0.040 Uiso 1 1 calc R . .
H1C H 0.0509 1.1078 0.0764 0.040 Uiso 1 1 calc R . .
C2 C 0.1801(3) 1.0422(3) 0.2278(3) 0.0232(8) Uani 1 1 d . . .
C3 C 0.0646(4) 1.0731(4) 0.2852(3) 0.0350(10) Uani 1 1 d . . .
H3 H -0.0069 1.0778 0.2572 0.042 Uiso 1 1 calc R . .
C4 C 0.0539(4) 1.0977(5) 0.3854(4) 0.0471(14) Uani 1 1 d . . .
H4 H -0.0246 1.1181 0.4246 0.056 Uiso 1 1 calc R . .
C5 C 0.1592(4) 1.0916(5) 0.4259(3) 0.0424(12) Uani 1 1 d . . .
H5 H 0.1515 1.1083 0.4929 0.051 Uiso 1 1 calc R . .
C6 C 0.2799(4) 1.0604(4) 0.3680(3) 0.0290(9) Uani 1 1 d . . .
C7 C 0.2918(3) 1.0320(3) 0.2678(3) 0.0220(8) Uani 1 1 d . . .
C8 C 0.3839(4) 1.0594(4) 0.4177(3) 0.0299(9) Uani 1 1 d . . .
H8 H 0.3646 1.0744 0.4861 0.036 Uiso 1 1 calc R . .
C9 C 0.6993(5) 1.2090(5) 0.3339(4) 0.0484(13) Uani 1 1 d . . .
H9A H 0.7785 1.1985 0.3561 0.073 Uiso 1 1 calc R . .
H9B H 0.6455 1.1663 0.3843 0.073 Uiso 1 1 calc R . .
H9C H 0.6617 1.2864 0.3282 0.073 Uiso 1 1 calc R . .
C10 C 0.7852(4) 1.2313(4) 0.1500(4) 0.0347(10) Uani 1 1 d . . .
C11 C 0.8613(5) 1.3014(4) 0.1584(5) 0.0454(12) Uani 1 1 d . . .
H11 H 0.8666 1.3159 0.2237 0.054 Uiso 1 1 calc R . .
C12 C 0.9307(5) 1.3508(4) 0.0686(5) 0.0494(13) Uani 1 1 d . . .
H12 H 0.9842 1.3967 0.0746 0.059 Uiso 1 1 calc R . .
C13 C 0.9221(5) 1.3334(4) -0.0268(4) 0.0426(11) Uani 1 1 d . . .
H13 H 0.9702 1.3663 -0.0858 0.051 Uiso 1 1 calc R . .
C14 C 0.8388(4) 1.2643(3) -0.0377(4) 0.0330(9) Uani 1 1 d . . .
C15 C 0.7710(4) 1.2102(4) 0.0513(3) 0.0297(9) Uani 1 1 d . . .
C16 C 0.8247(4) 1.2584(4) -0.1411(4) 0.0390(11) Uani 1 1 d . . .
H16 H 0.8800 1.2902 -0.1954 0.047 Uiso 1 1 calc R . .
C17 C 0.5739(4) 0.7562(4) 0.2586(3) 0.0348(10) Uani 1 1 d . . .
C18 C 0.6253(8) 0.6458(5) 0.3228(6) 0.076(2) Uani 1 1 d . . .
C19 C 0.6322(8) 0.6652(5) 0.4316(5) 0.082(2) Uani 1 1 d . . .
H19A H 0.5508 0.6978 0.4646 0.124 Uiso 1 1 calc R . .
H19B H 0.6896 0.7147 0.4262 0.124 Uiso 1 1 calc R . .
H19C H 0.6604 0.5955 0.4725 0.124 Uiso 1 1 calc R . .
C20 C 0.7676(9) 0.6108(7) 0.2610(8) 0.117(4) Uani 1 1 d . . .
H20A H 0.8105 0.5473 0.3013 0.176 Uiso 1 1 calc R . .
H20B H 0.8112 0.6719 0.2512 0.176 Uiso 1 1 calc R . .
H20C H 0.7647 0.5927 0.1942 0.176 Uiso 1 1 calc R . .
C21 C 0.5649(10) 0.5546(5) 0.3193(7) 0.105(3) Uani 1 1 d . . .
H21A H 0.6083 0.4867 0.3533 0.158 Uiso 1 1 calc R . .
H21B H 0.5667 0.5480 0.2478 0.158 Uiso 1 1 calc R . .
H21C H 0.4798 0.5686 0.3543 0.158 Uiso 1 1 calc R . .
C22 C 0.4254(4) 1.2459(3) 0.1221(3) 0.0263(8) Uani 1 1 d . A .
C23 C 0.3380(4) 1.3585(4) 0.1243(4) 0.0366(10) Uani 1 1 d . . .
C24 C 0.3944(11) 1.4341(7) 0.1666(11) 0.076(4) Uani 0.742(12) 1 d P A 6
H24A H 0.3456 1.5077 0.1583 0.114 Uiso 0.742(12) 1 calc PR A 6
H24B H 0.4781 1.4355 0.1296 0.114 Uiso 0.742(12) 1 calc PR A 6
H24C H 0.3964 1.4081 0.2395 0.114 Uiso 0.742(12) 1 calc PR A 6
C25 C 0.2161(8) 1.3397(7) 0.2038(9) 0.069(3) Uani 0.742(12) 1 d P A 6
H25A H 0.1606 1.4098 0.2088 0.104 Uiso 0.742(12) 1 calc PR A 6
H25B H 0.2373 1.3075 0.2712 0.104 Uiso 0.742(12) 1 calc PR A 6
H25C H 0.1759 1.2903 0.1801 0.104 Uiso 0.742(12) 1 calc PR A 6
C26 C 0.3025(11) 1.4052(7) 0.0180(7) 0.082(4) Uani 0.742(12) 1 d P A 6
H26A H 0.2649 1.3528 -0.0041 0.124 Uiso 0.742(12) 1 calc PR A 6
H26B H 0.3760 1.4185 -0.0315 0.124 Uiso 0.742(12) 1 calc PR A 6
H26C H 0.2441 1.4739 0.0222 0.124 Uiso 0.742(12) 1 calc PR A 6
Cl4S Cl 0.9281(10) 1.4668(9) 0.6087(7) 0.094(3) Uani 0.25 1 d PDU B 1
Cl1S Cl 0.7243(8) 1.2328(8) 0.5725(5) 0.083(2) Uani 0.25 1 d PDU C 2
Cl2S Cl 0.8970(9) 1.3602(8) 0.4512(7) 0.081(3) Uani 0.25 1 d PDU C 2
C1S C 0.8293(15) 1.3158(14) 0.5735(9) 0.033(4) Uani 0.25 1 d PDU C 2
H1S1 H 0.7865 1.3795 0.6074 0.040 Uiso 0.25 1 calc PR C 2
H1S2 H 0.8931 1.2742 0.6133 0.040 Uiso 0.25 1 calc PR C 2
O2S O 0.781(3) 1.270(2) 0.561(3) 0.135(11) Uani 0.25 1 d PDU D 4
O1S O 0.8473(13) 1.4414(8) 0.6216(8) 0.088(3) Uani 0.50 1 d PDU E 3
C2S C 0.9710(14) 1.3664(19) 0.529(2) 0.071(7) Uani 0.25 1 d PDU B 1
H2S1 H 1.0322 1.3890 0.4697 0.085 Uiso 0.25 1 calc PR B 1
H2S2 H 1.0092 1.2974 0.5673 0.085 Uiso 0.25 1 calc PR B 1
Cl3S Cl 0.8458(12) 1.3458(11) 0.4871(11) 0.124(5) Uani 0.25 1 d PDU B 1
H1 H 0.653(3) 0.913(3) 0.037(4) 0.034(13) Uiso 1 1 d D . .
C25' C 0.2189(16) 1.3468(15) 0.118(2) 0.042(6) Uani 0.258(12) 1 d P A 5
H25D H 0.1905 1.2930 0.1753 0.063 Uiso 0.258(12) 1 calc PR A 5
H25E H 0.2201 1.3223 0.0533 0.063 Uiso 0.258(12) 1 calc PR A 5
H25F H 0.1635 1.4172 0.1216 0.063 Uiso 0.258(12) 1 calc PR A 5
C26' C 0.406(3) 1.440(2) 0.037(2) 0.070(8) Uani 0.258(12) 1 d PU A 5
H26D H 0.4299 1.4084 -0.0268 0.105 Uiso 0.258(12) 1 calc PR A 5
H26E H 0.4800 1.4506 0.0585 0.105 Uiso 0.258(12) 1 calc PR A 5
H26F H 0.3514 1.5101 0.0259 0.105 Uiso 0.258(12) 1 calc PR A 5
C24' C 0.344(4) 1.399(3) 0.225(3) 0.083(10) Uani 0.258(12) 1 d PU A 5
H24D H 0.3139 1.4777 0.2195 0.124 Uiso 0.258(12) 1 calc PR A 5
H24E H 0.4294 1.3832 0.2365 0.124 Uiso 0.258(12) 1 calc PR A 5
H24F H 0.2939 1.3612 0.2831 0.124 Uiso 0.258(12) 1 calc PR A 5

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 0.01337(8) 0.02983(10) 0.01649(9) -0.00610(7) -0.00382(6) -0.00291(7)
Dy2 0.01458(8) 0.02264(9) 0.01649(9) -0.00218(6) -0.00392(6) -0.00402(6)
O1 0.0134(12) 0.0232(13) 0.0168(12) -0.0046(10) -0.0018(9) 0.0000(10)
O2 0.0120(12) 0.0365(15) 0.0167(12) -0.0057(11) -0.0031(9) -0.0037(10)
O3 0.0112(11) 0.0325(14) 0.0181(12) -0.0066(11) -0.0017(9) 0.0001(10)
O4 0.0171(13) 0.0500(18) 0.0228(14) -0.0108(13) -0.0057(11) -0.0007(12)
O5 0.0365(17) 0.0450(18) 0.0351(17) -0.0176(14) -0.0140(14) -0.0093(14)
O6 0.0198(13) 0.0289(14) 0.0268(14) -0.0062(11) -0.0069(11) -0.0090(11)
O7 0.0279(15) 0.0354(16) 0.0359(16) 0.0041(13) -0.0075(13) -0.0142(13)
O8 0.0258(15) 0.0347(16) 0.0301(15) 0.0039(12) -0.0144(12) -0.0054(12)
O9 0.0350(16) 0.0298(15) 0.0297(15) 0.0022(12) -0.0157(13) -0.0049(13)
O10 0.0290(15) 0.0336(16) 0.0280(15) -0.0098(12) -0.0102(12) 0.0009(12)
O11 0.0201(14) 0.0525(19) 0.0214(14) -0.0114(13) -0.0053(11) -0.0037(13)
O12 0.0179(13) 0.0504(18) 0.0167(13) -0.0035(12) -0.0028(10) -0.0031(12)
O13 0.0200(15) 0.068(2) 0.0370(18) -0.0062(16) -0.0124(13) 0.0065(15)
O17 0.0228(14) 0.0300(15) 0.0263(14) -0.0108(12) -0.0061(11) 0.0004(11)
N1 0.0158(15) 0.048(2) 0.0230(17) -0.0051(15) -0.0045(13) -0.0054(14)
C1 0.0140(17) 0.046(2) 0.0201(18) -0.0055(17) -0.0075(14) -0.0020(16)
C2 0.0151(17) 0.035(2) 0.0180(17) -0.0036(15) -0.0037(14) -0.0007(15)
C3 0.0154(18) 0.066(3) 0.023(2) -0.012(2) -0.0048(15) -0.0002(19)
C4 0.017(2) 0.093(4) 0.027(2) -0.024(2) 0.0003(17) 0.008(2)
C5 0.021(2) 0.082(4) 0.022(2) -0.022(2) -0.0020(16) 0.005(2)
C6 0.0165(18) 0.048(3) 0.0210(19) -0.0074(17) -0.0039(15) 0.0011(17)
C7 0.0143(17) 0.033(2) 0.0178(17) -0.0024(15) -0.0038(13) -0.0015(15)
C8 0.024(2) 0.047(3) 0.0164(18) -0.0075(17) -0.0064(15) 0.0036(18)
C9 0.041(3) 0.069(4) 0.045(3) -0.032(3) -0.011(2) -0.008(3)
C10 0.027(2) 0.030(2) 0.053(3) -0.012(2) -0.020(2) 0.0001(17)
C11 0.043(3) 0.040(3) 0.065(3) -0.017(2) -0.026(3) -0.008(2)
C12 0.045(3) 0.035(3) 0.077(4) -0.006(3) -0.028(3) -0.013(2)
C13 0.034(3) 0.033(2) 0.061(3) 0.001(2) -0.013(2) -0.012(2)
C14 0.027(2) 0.025(2) 0.046(3) -0.0002(18) -0.0073(19) -0.0054(17)
C15 0.0174(18) 0.038(2) 0.034(2) -0.0097(18) -0.0085(16) 0.0028(16)
C16 0.032(2) 0.032(2) 0.050(3) 0.004(2) -0.004(2) -0.0102(19)
C17 0.038(2) 0.034(2) 0.032(2) 0.0050(18) -0.0156(19) -0.0048(19)
C18 0.127(6) 0.038(3) 0.082(5) 0.018(3) -0.080(5) -0.020(4)
C19 0.144(7) 0.053(4) 0.060(4) 0.023(3) -0.065(5) -0.024(4)
C20 0.117(7) 0.072(5) 0.168(10) -0.033(6) -0.087(7) 0.044(5)
C21 0.189(10) 0.039(3) 0.110(6) 0.030(4) -0.104(7) -0.028(5)
C22 0.0241(19) 0.025(2) 0.031(2) -0.0102(16) -0.0053(16) -0.0018(16)
C23 0.040(3) 0.025(2) 0.045(3) -0.0133(19) -0.011(2) 0.0049(18)
C24 0.082(7) 0.028(4) 0.134(11) -0.032(5) -0.053(7) 0.005(4)
C25 0.045(5) 0.056(5) 0.091(8) -0.022(5) -0.002(5) 0.024(4)
C26 0.125(10) 0.050(5) 0.060(6) -0.019(4) -0.049(6) 0.051(6)
Cl4S 0.100(6) 0.114(6) 0.067(5) -0.036(4) -0.026(4) 0.011(5)
Cl1S 0.107(5) 0.122(6) 0.035(3) -0.034(3) 0.009(3) -0.057(5)
Cl2S 0.095(6) 0.055(4) 0.098(6) -0.009(4) -0.035(5) -0.005(4)
C1S 0.046(8) 0.039(8) 0.019(6) -0.019(6) -0.006(6) -0.004(6)
O2S 0.141(14) 0.136(14) 0.107(13) -0.040(9) 0.015(9) 0.004(9)
O1S 0.137(8) 0.053(5) 0.047(5) 0.000(4) -0.003(6) 0.023(6)
C2S 0.080(9) 0.070(9) 0.063(9) -0.024(7) -0.012(6) -0.002(6)
Cl3S 0.133(8) 0.075(6) 0.144(9) -0.030(6) -0.004(7) 0.018(6)
C25' 0.017(8) 0.023(9) 0.085(19) -0.016(10) -0.017(9) 0.012(6)
C26' 0.065(11) 0.054(10) 0.077(11) 0.004(8) 0.002(8) -0.008(8)
C24' 0.090(13) 0.075(13) 0.091(13) -0.036(9) -0.023(9) -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 O8 2.302(3) . ?
Dy1 O1 2.318(2) . ?
Dy1 O10 2.340(3) . ?
Dy1 O4 2.357(3) . ?
Dy1 O3 2.382(2) . ?
Dy1 O6 2.468(3) . ?
Dy1 O12 2.470(3) . ?
Dy1 O11 2.529(3) . ?
Dy1 O5 2.537(3) . ?
Dy1 N1 2.912(3) . ?
Dy2 O17 2.275(3) 2_675 ?
Dy2 O9 2.290(3) . ?
Dy2 O1 2.335(3) 2_675 ?
Dy2 O3 2.345(3) . ?
Dy2 O1 2.374(2) . ?
Dy2 O6 2.378(3) 2_675 ?
Dy2 O7 2.380(3) 2_675 ?
Dy2 O2 2.539(2) . ?
O1 Dy2 2.335(3) 2_675 ?
O1 H1 0.796(10) . ?
O2 C2 1.384(4) . ?
O2 C1 1.443(4) . ?
O3 C7 1.315(4) . ?
O4 C8 1.233(5) . ?
O5 C10 1.392(6) . ?
O5 C9 1.428(5) . ?
O6 C15 1.321(5) . ?
O6 Dy2 2.378(3) 2_675 ?
O7 C16 1.224(5) . ?
O7 Dy2 2.380(3) 2_675 ?
O8 C17 1.244(5) . ?
O9 C17 1.264(5) . ?
O10 C22 1.252(5) . ?
O11 N1 1.260(4) . ?
O12 N1 1.276(4) . ?
O13 N1 1.218(4) . ?
O17 C22 1.266(5) . ?
O17 Dy2 2.275(3) 2_675 ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.369(5) . ?
C2 C7 1.420(5) . ?
C3 C4 1.391(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.417(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.407(5) . ?
C6 C8 1.439(5) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.371(6) . ?
C10 C15 1.424(6) . ?
C11 C12 1.391(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.345(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.433(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.400(6) . ?
C14 C16 1.425(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.536(7) . ?
C18 C21 1.447(9) . ?
C18 C19 1.522(9) . ?
C18 C20 1.635(12) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.527(6) . ?
C23 C25' 1.381(18) . ?
C23 C24 1.477(9) . ?
C23 C26 1.514(9) . ?
C23 C24' 1.53(3) . ?
C23 C25 1.566(10) . ?
C23 C26' 1.57(2) . ?
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 . ?
Cl4S C2S 1.710(10) . ?
Cl1S C1S 1.718(9) . ?
Cl2S C1S 1.683(9) . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?
C2S Cl3S 1.683(10) . ?
C2S H2S1 0.9700 . ?
C2S H2S2 0.9700 . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 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
O8 Dy1 O1 79.41(10) . . ?
O8 Dy1 O10 143.74(10) . . ?
O1 Dy1 O10 106.22(9) . . ?
O8 Dy1 O4 80.99(11) . . ?
O1 Dy1 O4 142.59(9) . . ?
O10 Dy1 O4 73.32(10) . . ?
O8 Dy1 O3 75.05(9) . . ?
O1 Dy1 O3 69.77(9) . . ?
O10 Dy1 O3 73.74(10) . . ?
O4 Dy1 O3 74.54(9) . . ?
O8 Dy1 O6 136.34(10) . . ?
O1 Dy1 O6 68.09(9) . . ?
O10 Dy1 O6 75.54(10) . . ?
O4 Dy1 O6 141.75(10) . . ?
O3 Dy1 O6 116.88(8) . . ?
O8 Dy1 O12 72.50(10) . . ?
O1 Dy1 O12 81.99(9) . . ?
O10 Dy1 O12 143.24(10) . . ?
O4 Dy1 O12 121.46(9) . . ?
O3 Dy1 O12 140.15(9) . . ?
O6 Dy1 O12 74.74(9) . . ?
O8 Dy1 O11 68.34(10) . . ?
O1 Dy1 O11 128.53(9) . . ?
O10 Dy1 O11 123.67(10) . . ?
O4 Dy1 O11 70.87(9) . . ?
O3 Dy1 O11 132.53(9) . . ?
O6 Dy1 O11 110.44(9) . . ?
O12 Dy1 O11 51.05(9) . . ?
O8 Dy1 O5 134.07(10) . . ?
O1 Dy1 O5 130.46(10) . . ?
O10 Dy1 O5 69.39(10) . . ?
O4 Dy1 O5 85.36(10) . . ?
O3 Dy1 O5 141.75(10) . . ?
O6 Dy1 O5 63.04(9) . . ?
O12 Dy1 O5 78.09(10) . . ?
O11 Dy1 O5 65.75(10) . . ?
O8 Dy1 N1 65.31(10) . . ?
O1 Dy1 N1 104.48(9) . . ?
O10 Dy1 N1 141.23(10) . . ?
O4 Dy1 N1 95.68(9) . . ?
O3 Dy1 N1 140.24(10) . . ?
O6 Dy1 N1 94.85(9) . . ?
O12 Dy1 N1 25.79(9) . . ?
O11 Dy1 N1 25.56(9) . . ?
O5 Dy1 N1 72.79(10) . . ?
O8 Dy1 Dy2 115.77(7) . 2_675 ?
O1 Dy1 Dy2 36.37(6) . 2_675 ?
O10 Dy1 Dy2 77.11(7) . 2_675 ?
O4 Dy1 Dy2 145.99(7) . 2_675 ?
O3 Dy1 Dy2 81.41(6) . 2_675 ?
O6 Dy1 Dy2 38.36(6) . 2_675 ?
O12 Dy1 Dy2 92.38(6) . 2_675 ?
O11 Dy1 Dy2 141.76(6) . 2_675 ?
O5 Dy1 Dy2 99.71(7) . 2_675 ?
N1 Dy1 Dy2 118.04(7) . 2_675 ?
O8 Dy1 Dy2 66.72(7) . . ?
O1 Dy1 Dy2 35.72(6) . . ?
O10 Dy1 Dy2 96.61(7) . . ?
O4 Dy1 Dy2 106.96(7) . . ?
O3 Dy1 Dy2 35.51(6) . . ?
O6 Dy1 Dy2 98.12(6) . . ?
O12 Dy1 Dy2 108.53(7) . . ?
O11 Dy1 Dy2 134.70(7) . . ?
O5 Dy1 Dy2 158.33(7) . . ?
N1 Dy1 Dy2 122.07(7) . . ?
Dy2 Dy1 Dy2 60.091(5) 2_675 . ?
O17 Dy2 O9 81.50(10) 2_675 . ?
O17 Dy2 O1 84.80(9) 2_675 2_675 ?
O9 Dy2 O1 153.79(10) . 2_675 ?
O17 Dy2 O3 139.79(9) 2_675 . ?
O9 Dy2 O3 81.01(10) . . ?
O1 Dy2 O3 95.60(9) 2_675 . ?
O17 Dy2 O1 72.48(9) 2_675 . ?
O9 Dy2 O1 82.14(10) . . ?
O1 Dy2 O1 72.43(10) 2_675 . ?
O3 Dy2 O1 69.46(8) . . ?
O17 Dy2 O6 73.24(9) 2_675 2_675 ?
O9 Dy2 O6 126.57(10) . 2_675 ?
O1 Dy2 O6 69.40(9) 2_675 2_675 ?
O3 Dy2 O6 144.08(9) . 2_675 ?
O1 Dy2 O6 130.13(9) . 2_675 ?
O17 Dy2 O7 112.47(11) 2_675 2_675 ?
O9 Dy2 O7 75.31(10) . 2_675 ?
O1 Dy2 O7 130.80(9) 2_675 2_675 ?
O3 Dy2 O7 97.56(10) . 2_675 ?
O1 Dy2 O7 155.62(9) . 2_675 ?
O6 Dy2 O7 72.41(10) 2_675 2_675 ?
O17 Dy2 O2 151.46(9) 2_675 . ?
O9 Dy2 O2 124.54(10) . . ?
O1 Dy2 O2 75.02(8) 2_675 . ?
O3 Dy2 O2 63.60(8) . . ?
O1 Dy2 O2 118.54(8) . . ?
O6 Dy2 O2 80.78(9) 2_675 . ?
O7 Dy2 O2 69.22(10) 2_675 . ?
O17 Dy2 Dy1 60.64(7) 2_675 2_675 ?
O9 Dy2 Dy1 141.71(8) . 2_675 ?
O1 Dy2 Dy1 36.08(6) 2_675 2_675 ?
O3 Dy2 Dy1 131.55(6) . 2_675 ?
O1 Dy2 Dy1 91.08(6) . 2_675 ?
O6 Dy2 Dy1 40.11(6) 2_675 2_675 ?
O7 Dy2 Dy1 112.38(7) 2_675 2_675 ?
O2 Dy2 Dy1 91.79(6) . 2_675 ?
O17 Dy2 Dy2 75.89(7) 2_675 2_675 ?
O9 Dy2 Dy2 117.77(7) . 2_675 ?
O1 Dy2 Dy2 36.57(6) 2_675 2_675 ?
O3 Dy2 Dy2 80.83(6) . 2_675 ?
O1 Dy2 Dy2 35.86(6) . 2_675 ?
O6 Dy2 Dy2 100.75(6) 2_675 2_675 ?
O7 Dy2 Dy2 166.10(7) 2_675 2_675 ?
O2 Dy2 Dy2 98.03(6) . 2_675 ?
Dy1 Dy2 Dy2 60.991(5) 2_675 2_675 ?
O17 Dy2 Dy1 103.80(7) 2_675 . ?
O9 Dy2 Dy1 72.13(7) . . ?
O1 Dy2 Dy1 89.74(6) 2_675 . ?
O3 Dy2 Dy1 36.15(6) . . ?
O1 Dy2 Dy1 34.75(6) . . ?
O6 Dy2 Dy1 159.04(6) 2_675 . ?
O7 Dy2 Dy1 126.10(7) 2_675 . ?
O2 Dy2 Dy1 96.19(6) . . ?
Dy1 Dy2 Dy1 119.909(5) 2_675 . ?
Dy2 Dy2 Dy1 58.918(5) 2_675 . ?
Dy1 O1 Dy2 107.55(10) . 2_675 ?
Dy1 O1 Dy2 109.53(10) . . ?
Dy2 O1 Dy2 107.57(10) 2_675 . ?
Dy1 O1 H1 118(4) . . ?
Dy2 O1 H1 107(4) 2_675 . ?
Dy2 O1 H1 107(4) . . ?
C2 O2 C1 116.4(3) . . ?
C2 O2 Dy2 114.7(2) . . ?
C1 O2 Dy2 125.3(2) . . ?
C7 O3 Dy2 121.9(2) . . ?
C7 O3 Dy1 129.7(2) . . ?
Dy2 O3 Dy1 108.34(9) . . ?
C8 O4 Dy1 133.0(3) . . ?
C10 O5 C9 117.6(4) . . ?
C10 O5 Dy1 120.6(2) . . ?
C9 O5 Dy1 121.2(3) . . ?
C15 O6 Dy2 133.6(3) . 2_675 ?
C15 O6 Dy1 123.4(2) . . ?
Dy2 O6 Dy1 101.53(9) 2_675 . ?
C16 O7 Dy2 136.6(3) . 2_675 ?
C17 O8 Dy1 142.6(3) . . ?
C17 O9 Dy2 133.4(3) . . ?
C22 O10 Dy1 121.2(2) . . ?
N1 O11 Dy1 94.5(2) . . ?
N1 O12 Dy1 96.9(2) . . ?
C22 O17 Dy2 146.7(3) . 2_675 ?
O13 N1 O11 122.1(3) . . ?
O13 N1 O12 121.6(3) . . ?
O11 N1 O12 116.3(3) . . ?
O13 N1 Dy1 170.2(3) . . ?
O11 N1 Dy1 59.96(18) . . ?
O12 N1 Dy1 57.34(17) . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O2 125.2(3) . . ?
C3 C2 C7 122.0(4) . . ?
O2 C2 C7 112.8(3) . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 119.5(4) . . ?
C7 C6 C8 124.2(3) . . ?
C5 C6 C8 116.3(4) . . ?
O3 C7 C6 124.6(3) . . ?
O3 C7 C2 118.1(3) . . ?
C6 C7 C2 117.3(3) . . ?
O4 C8 C6 127.0(4) . . ?
O4 C8 H8 116.5 . . ?
C6 C8 H8 116.5 . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 O5 124.3(4) . . ?
C11 C10 C15 122.0(5) . . ?
O5 C10 C15 113.8(4) . . ?
C10 C11 C12 119.5(5) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 121.3(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 120.1(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C16 122.7(4) . . ?
C15 C14 C13 120.0(4) . . ?
C16 C14 C13 117.2(4) . . ?
O6 C15 C14 124.4(4) . . ?
O6 C15 C10 118.5(4) . . ?
C14 C15 C10 117.1(4) . . ?
O7 C16 C14 126.8(4) . . ?
O7 C16 H16 116.6 . . ?
C14 C16 H16 116.6 . . ?
O8 C17 O9 124.9(4) . . ?
O8 C17 C18 116.3(4) . . ?
O9 C17 C18 118.6(4) . . ?
C21 C18 C19 115.6(6) . . ?
C21 C18 C17 113.9(5) . . ?
C19 C18 C17 109.7(5) . . ?
C21 C18 C20 104.0(7) . . ?
C19 C18 C20 108.5(6) . . ?
C17 C18 C20 104.1(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O10 C22 O17 123.4(4) . . ?
O10 C22 C23 118.5(4) . . ?
O17 C22 C23 118.1(4) . . ?
C25' C23 C24 136.8(10) . . ?
C25' C23 C26 67.0(12) . . ?
C24 C23 C26 113.8(7) . . ?
C25' C23 C22 109.5(8) . . ?
C24 C23 C22 109.7(5) . . ?
C26 C23 C22 111.0(4) . . ?
C25' C23 C24' 113.0(17) . . ?
C26 C23 C24' 139.4(15) . . ?
C22 C23 C24' 106.9(14) . . ?
C24 C23 C25 106.1(7) . . ?
C26 C23 C25 108.3(7) . . ?
C22 C23 C25 107.6(4) . . ?
C24' C23 C25 72.3(15) . . ?
C25' C23 C26' 119.0(15) . . ?
C22 C23 C26' 104.4(10) . . ?
C24' C23 C26' 103.2(19) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
Cl2S C1S Cl1S 110.9(6) . . ?
Cl2S C1S H1S1 109.5 . . ?
Cl1S C1S H1S1 109.5 . . ?
Cl2S C1S H1S2 109.5 . . ?
Cl1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 108.0 . . ?
Cl3S C2S Cl4S 110.6(7) . . ?
Cl3S C2S H2S1 109.5 . . ?
Cl4S C2S H2S1 109.5 . . ?
Cl3S C2S H2S2 109.5 . . ?
Cl4S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 108.1 . . ?
C23 C25' H25D 109.5 . . ?
C23 C25' H25E 109.5 . . ?
C23 C25' H25F 109.5 . . ?
C23 C26' H26D 109.5 . . ?
C23 C26' H26E 109.5 . . ?
C23 C26' H26F 109.5 . . ?
C23 C24' H24D 109.5 . . ?
C23 C24' H24E 109.5 . . ?
C23 C24' H24F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.276
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.118