# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Ming-Liang Tong'
_publ_contact_author_email       TONGML@MAIL.SYSU.EDU.CN

_publ_section_title              
;
Unique (H2O)14 water cages with cyclic (H2O)4 tetramer unit
trapped in 3D porous lanthanide-cyclohexanetetracarboxylate frameworks
;
loop_
_publ_author_name
'Ming-Liang Tong'
'Zhuo-jia Lin'
'Yong-Cong Ou'

# Attachment 'CIF_MLTong.cif'

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 744086'
#TrackingRef 'CIF_MLTong.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H62 O43 Tb4'
_chemical_formula_weight         1746.48

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.652(3)
_cell_length_b                   19.652(3)
_cell_length_c                   22.048(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7374(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5076
_exptl_absorpt_coefficient_mu    5.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4762
_exptl_absorpt_correction_T_max  0.5943
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17509
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         26.99
_reflns_number_total             3583
_reflns_number_gt                2971
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+462.9207P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3583
_refine_ls_number_parameters     232
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1408
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.062
_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
Tb1 Tb 1.10256(3) -0.18155(3) -0.288842(19) 0.02337(15) Uani 1 1 d . . .
Tb2 Tb 1.0000 0.0000 -0.21480(6) 0.0615(3) Uani 1 3 d S . .
O1 O 0.9920(5) -0.1735(6) -0.2983(4) 0.056(3) Uani 1 1 d . . .
O2 O 0.9346(5) -0.1251(6) -0.2407(4) 0.063(3) Uani 1 1 d . . .
O3 O 0.7643(5) -0.1929(5) -0.3012(3) 0.0371(17) Uani 1 1 d . . .
O4 O 0.7693(5) -0.1535(5) -0.2085(3) 0.0410(18) Uani 1 1 d . . .
O5 O 0.8313(4) -0.3006(4) -0.0368(3) 0.0279(14) Uani 1 1 d . . .
O6 O 0.8422(4) -0.4025(4) -0.0629(3) 0.0331(16) Uani 1 1 d . . .
O7 O 0.9890(4) -0.2475(4) -0.1120(3) 0.0352(17) Uani 1 1 d . . .
O8 O 1.0291(4) -0.2518(4) -0.2052(3) 0.0339(16) Uani 1 1 d . . .
O1W O 1.0556(5) -0.3121(4) -0.3259(3) 0.0385(17) Uani 1 1 d . . .
H1WA H 1.0705 -0.3103 -0.3623 0.046 Uiso 1 1 d RD . .
H1WB H 1.0625 -0.3425 -0.3024 0.046 Uiso 1 1 d RD . .
O2W O 1.1963(4) -0.2011(4) -0.2375(3) 0.0349(16) Uani 1 1 d . . .
H2WA H 1.1774 -0.2217 -0.2032 0.042 Uiso 1 1 d RD . .
H2WB H 1.2399 -0.1586 -0.2339 0.042 Uiso 1 1 d RD . .
O3W O 1.0000 0.0000 -0.3253(9) 0.099(7) Uani 1 3 d S . .
H3W H 0.9597 -0.0416 -0.3373 0.119 Uiso 0.67 1 d PR . .
O4W O 1.0407(6) -0.0549(6) -0.1370(5) 0.067(3) Uani 1 1 d . . .
H4WA H 1.0063 -0.0766 -0.1094 0.081 Uiso 1 1 d RD . .
H4WB H 1.0514 -0.0871 -0.1544 0.081 Uiso 1 1 d RD . .
O5W O 0.9478(7) -0.1335(6) -0.0358(5) 0.076(3) Uani 1 1 d . . .
H5WA H 0.9248 -0.1834 -0.0358 0.091 Uiso 1 1 d RD . .
H5WB H 0.9825 -0.1188 -0.0082 0.091 Uiso 1 1 d RD . .
O6W O 0.8117(15) -0.5300(10) -0.1326(10) 0.196(11) Uani 1 1 d . . .
H6WA H 0.8208 -0.4898 -0.1120 0.235 Uiso 1 1 d RD . .
H6WB H 0.8218 -0.5599 -0.1113 0.294 Uiso 1 1 d RD . .
O7W O 0.8773(12) -0.1211(15) -0.4028(10) 0.195(11) Uani 1 1 d . . .
H7WA H 0.8442 -0.1410 -0.3741 0.234 Uiso 1 1 d RD . .
H7WB H 0.8533 -0.1256 -0.4359 0.234 Uiso 1 1 d RD . .
C1 C 0.8593(6) -0.2603(6) -0.2672(4) 0.030(2) Uani 1 1 d . . .
H1 H 0.8382 -0.2698 -0.3085 0.036 Uiso 1 1 calc R . .
C2 C 0.7962(6) -0.2594(6) -0.2259(4) 0.0273(19) Uani 1 1 d . . .
H2 H 0.7481 -0.3098 -0.2328 0.033 Uiso 1 1 calc R . .
C3 C 0.8169(6) -0.2594(6) -0.1584(4) 0.028(2) Uani 1 1 d . . .
H3A H 0.8656 -0.2115 -0.1491 0.034 Uiso 1 1 calc R . .
H3B H 0.7757 -0.2608 -0.1332 0.034 Uiso 1 1 calc R . .
C4 C 0.8259(5) -0.3306(6) -0.1446(4) 0.0246(18) Uani 1 1 d . . .
H4 H 0.7763 -0.3763 -0.1573 0.030 Uiso 1 1 calc R . .
C5 C 0.8904(6) -0.3332(6) -0.1838(4) 0.0260(19) Uani 1 1 d . . .
H5 H 0.8851 -0.3850 -0.1771 0.031 Uiso 1 1 calc R . .
C6 C 0.8716(6) -0.3300(6) -0.2511(4) 0.031(2) Uani 1 1 d . . .
H6A H 0.8245 -0.3787 -0.2616 0.037 Uiso 1 1 calc R . .
H6B H 0.9143 -0.3265 -0.2755 0.037 Uiso 1 1 calc R . .
C7 C 0.9349(6) -0.1811(7) -0.2682(4) 0.037(2) Uani 1 1 d . . .
C8 C 0.7776(6) -0.1972(6) -0.2462(4) 0.030(2) Uani 1 1 d . . .
C9 C 0.8347(5) -0.3440(5) -0.0780(4) 0.0237(18) Uani 1 1 d . . .
C10 C 0.9754(5) -0.2720(5) -0.1660(4) 0.0240(18) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Tb1 0.0261(2) 0.0264(2) 0.0176(2) 0.00021(16) 0.00375(16) 0.01314(19)
Tb2 0.0656(5) 0.0656(5) 0.0534(7) 0.000 0.000 0.0328(3)
O1 0.050(5) 0.081(7) 0.062(6) 0.037(5) 0.027(4) 0.051(5)
O2 0.047(5) 0.054(6) 0.060(6) -0.018(5) 0.012(4) 0.004(4)
O3 0.056(5) 0.053(5) 0.018(3) -0.004(3) -0.008(3) 0.040(4)
O4 0.057(5) 0.057(5) 0.025(4) -0.002(3) -0.003(3) 0.040(4)
O5 0.035(4) 0.034(4) 0.017(3) 0.003(3) 0.006(3) 0.019(3)
O6 0.048(4) 0.034(4) 0.023(3) -0.002(3) -0.004(3) 0.025(3)
O7 0.024(3) 0.047(4) 0.021(3) -0.005(3) 0.000(3) 0.007(3)
O8 0.035(4) 0.047(4) 0.021(3) 0.008(3) 0.010(3) 0.022(3)
O1W 0.054(5) 0.030(4) 0.026(3) 0.001(3) 0.007(3) 0.016(3)
O2W 0.028(4) 0.044(4) 0.025(3) 0.006(3) 0.000(3) 0.012(3)
O3W 0.119(12) 0.119(12) 0.060(13) 0.000 0.000 0.059(6)
O4W 0.065(6) 0.056(6) 0.092(8) 0.003(5) 0.002(6) 0.040(5)
O5W 0.096(8) 0.044(6) 0.074(7) -0.008(5) -0.010(6) 0.025(6)
O6W 0.26(3) 0.122(16) 0.19(2) -0.033(15) 0.02(2) 0.080(18)
O7W 0.154(19) 0.30(3) 0.17(2) 0.08(2) 0.068(16) 0.14(2)
C1 0.038(5) 0.049(6) 0.013(4) -0.003(4) -0.003(4) 0.030(5)
C2 0.028(5) 0.042(5) 0.021(4) -0.003(4) -0.004(4) 0.024(4)
C3 0.035(5) 0.046(6) 0.013(4) 0.000(4) 0.001(3) 0.027(5)
C4 0.021(4) 0.031(5) 0.019(4) -0.003(3) -0.005(3) 0.011(4)
C5 0.031(5) 0.033(5) 0.018(4) 0.000(3) -0.003(3) 0.018(4)
C6 0.039(5) 0.046(6) 0.016(4) -0.006(4) -0.004(4) 0.027(5)
C7 0.034(5) 0.061(7) 0.021(5) 0.011(5) 0.002(4) 0.029(5)
C8 0.025(5) 0.049(6) 0.021(4) -0.001(4) -0.002(4) 0.023(5)
C9 0.019(4) 0.026(5) 0.022(4) 0.000(3) 0.000(3) 0.009(4)
C10 0.031(5) 0.028(5) 0.018(4) 0.006(3) -0.001(3) 0.018(4)

_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
Tb1 O1 2.266(8) . ?
Tb1 O8 2.323(6) . ?
Tb1 O2W 2.352(7) . ?
Tb1 O6 2.392(7) 9_754 ?
Tb1 O1W 2.395(7) . ?
Tb1 O3 2.414(7) 2_645 ?
Tb1 O4 2.509(7) 2_645 ?
Tb1 O5 2.539(6) 9_754 ?
Tb1 C8 2.841(10) 2_645 ?
Tb1 C9 2.854(9) 9_754 ?
Tb2 O2 2.205(9) . ?
Tb2 O2 2.205(9) 2_645 ?
Tb2 O2 2.205(9) 3_765 ?
Tb2 O4W 2.369(10) 2_645 ?
Tb2 O4W 2.369(10) 3_765 ?
Tb2 O4W 2.369(10) . ?
Tb2 O3W 2.44(2) . ?
O1 C7 1.246(13) . ?
O2 C7 1.259(15) . ?
O3 C8 1.253(11) . ?
O3 Tb1 2.414(7) 3_765 ?
O4 C8 1.264(12) . ?
O4 Tb1 2.509(7) 3_765 ?
O5 C9 1.271(11) . ?
O5 Tb1 2.539(6) 5_535 ?
O6 C9 1.275(11) . ?
O6 Tb1 2.392(7) 5_535 ?
O7 C10 1.261(11) . ?
O8 C10 1.265(11) . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8501 . ?
O3W H3W 0.8476 . ?
O4W H4WA 0.8501 . ?
O4W H4WB 0.8500 . ?
O5W H5WA 0.8502 . ?
O5W H5WB 0.8501 . ?
O6W H6WA 0.8500 . ?
O6W H6WB 0.8501 . ?
O7W H7WA 0.8498 . ?
O7W H7WB 0.8500 . ?
C1 C7 1.523(16) . ?
C1 C2 1.545(12) . ?
C1 C6 1.547(14) . ?
C1 H1 0.9800 . ?
C2 C8 1.508(14) . ?
C2 C3 1.542(12) . ?
C2 H2 0.9800 . ?
C3 C4 1.528(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.515(12) . ?
C4 C5 1.556(12) . ?
C4 H4 0.9800 . ?
C5 C6 1.538(12) . ?
C5 C10 1.542(13) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 Tb1 2.841(10) 3_765 ?
C9 Tb1 2.854(9) 5_535 ?

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
O1 Tb1 O8 77.4(3) . . ?
O1 Tb1 O2W 155.8(3) . . ?
O8 Tb1 O2W 79.9(2) . . ?
O1 Tb1 O6 76.6(3) . 9_754 ?
O8 Tb1 O6 139.6(2) . 9_754 ?
O2W Tb1 O6 127.1(2) . 9_754 ?
O1 Tb1 O1W 100.0(3) . . ?
O8 Tb1 O1W 80.9(3) . . ?
O2W Tb1 O1W 84.4(3) . . ?
O6 Tb1 O1W 73.9(3) 9_754 . ?
O1 Tb1 O3 95.7(3) . 2_645 ?
O8 Tb1 O3 130.5(2) . 2_645 ?
O2W Tb1 O3 92.6(3) . 2_645 ?
O6 Tb1 O3 82.5(2) 9_754 2_645 ?
O1W Tb1 O3 147.6(2) . 2_645 ?
O1 Tb1 O4 90.7(3) . 2_645 ?
O8 Tb1 O4 78.5(3) . 2_645 ?
O2W Tb1 O4 76.6(3) . 2_645 ?
O6 Tb1 O4 131.9(2) 9_754 2_645 ?
O1W Tb1 O4 154.0(2) . 2_645 ?
O3 Tb1 O4 52.3(2) 2_645 2_645 ?
O1 Tb1 O5 128.6(3) . 9_754 ?
O8 Tb1 O5 147.7(2) . 9_754 ?
O2W Tb1 O5 75.6(2) . 9_754 ?
O6 Tb1 O5 52.7(2) 9_754 9_754 ?
O1W Tb1 O5 76.1(2) . 9_754 ?
O3 Tb1 O5 71.9(2) 2_645 9_754 ?
O4 Tb1 O5 115.1(2) 2_645 9_754 ?
O1 Tb1 C8 95.0(3) . 2_645 ?
O8 Tb1 C8 104.9(3) . 2_645 ?
O2W Tb1 C8 82.8(3) . 2_645 ?
O6 Tb1 C8 107.7(3) 9_754 2_645 ?
O1W Tb1 C8 164.8(3) . 2_645 ?
O3 Tb1 C8 26.0(2) 2_645 2_645 ?
O4 Tb1 C8 26.4(2) 2_645 2_645 ?
O5 Tb1 C8 92.7(2) 9_754 2_645 ?
O1 Tb1 C9 102.6(3) . 9_754 ?
O8 Tb1 C9 153.4(3) . 9_754 ?
O2W Tb1 C9 101.4(2) . 9_754 ?
O6 Tb1 C9 26.3(2) 9_754 9_754 ?
O1W Tb1 C9 72.9(2) . 9_754 ?
O3 Tb1 C9 76.1(2) 2_645 9_754 ?
O4 Tb1 C9 127.9(2) 2_645 9_754 ?
O5 Tb1 C9 26.4(2) 9_754 9_754 ?
C8 Tb1 C9 101.7(3) 2_645 9_754 ?
O2 Tb2 O2 113.6(2) . 2_645 ?
O2 Tb2 O2 113.6(2) . 3_765 ?
O2 Tb2 O2 113.6(2) 2_645 3_765 ?
O2 Tb2 O4W 148.5(4) . 2_645 ?
O2 Tb2 O4W 79.7(4) 2_645 2_645 ?
O2 Tb2 O4W 83.6(3) 3_765 2_645 ?
O2 Tb2 O4W 83.6(3) . 3_765 ?
O2 Tb2 O4W 148.5(4) 2_645 3_765 ?
O2 Tb2 O4W 79.7(4) 3_765 3_765 ?
O4W Tb2 O4W 73.3(4) 2_645 3_765 ?
O2 Tb2 O4W 79.7(4) . . ?
O2 Tb2 O4W 83.6(3) 2_645 . ?
O2 Tb2 O4W 148.5(4) 3_765 . ?
O4W Tb2 O4W 73.3(4) 2_645 . ?
O4W Tb2 O4W 73.3(4) 3_765 . ?
O2 Tb2 O3W 75.0(3) . . ?
O2 Tb2 O3W 75.0(3) 2_645 . ?
O2 Tb2 O3W 75.0(3) 3_765 . ?
O4W Tb2 O3W 136.4(3) 2_645 . ?
O4W Tb2 O3W 136.4(3) 3_765 . ?
O4W Tb2 O3W 136.4(3) . . ?
C7 O1 Tb1 141.2(7) . . ?
C7 O2 Tb2 147.6(8) . . ?
C8 O3 Tb1 96.4(6) . 3_765 ?
C8 O4 Tb1 91.6(6) . 3_765 ?
C9 O5 Tb1 90.7(5) . 5_535 ?
C9 O6 Tb1 97.5(5) . 5_535 ?
C10 O8 Tb1 154.4(6) . . ?
Tb1 O1W H1WA 109.7 . . ?
Tb1 O1W H1WB 115.6 . . ?
H1WA O1W H1WB 115.8 . . ?
Tb1 O2W H2WA 108.4 . . ?
Tb1 O2W H2WB 111.7 . . ?
H2WA O2W H2WB 111.8 . . ?
Tb2 O3W H3W 108.2 . . ?
Tb2 O4W H4WA 112.4 . . ?
Tb2 O4W H4WB 106.1 . . ?
H4WA O4W H4WB 112.4 . . ?
H5WA O5W H5WB 105.4 . . ?
H6WA O6W H6WB 109.5 . . ?
H7WA O7W H7WB 109.5 . . ?
C7 C1 C2 112.0(8) . . ?
C7 C1 C6 113.8(8) . . ?
C2 C1 C6 110.9(8) . . ?
C7 C1 H1 106.5 . . ?
C2 C1 H1 106.5 . . ?
C6 C1 H1 106.5 . . ?
C8 C2 C3 117.2(8) . . ?
C8 C2 C1 110.8(8) . . ?
C3 C2 C1 110.8(7) . . ?
C8 C2 H2 105.7 . . ?
C3 C2 H2 105.7 . . ?
C1 C2 H2 105.7 . . ?
C4 C3 C2 110.1(8) . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.2 . . ?
C9 C4 C3 115.3(7) . . ?
C9 C4 C5 111.5(7) . . ?
C3 C4 C5 112.9(8) . . ?
C9 C4 H4 105.4 . . ?
C3 C4 H4 105.4 . . ?
C5 C4 H4 105.4 . . ?
C6 C5 C10 113.7(8) . . ?
C6 C5 C4 108.6(7) . . ?
C10 C5 C4 114.5(7) . . ?
C6 C5 H5 106.5 . . ?
C10 C5 H5 106.5 . . ?
C4 C5 H5 106.5 . . ?
C5 C6 C1 113.9(8) . . ?
C5 C6 H6A 108.8 . . ?
C1 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C1 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
O1 C7 O2 123.3(12) . . ?
O1 C7 C1 119.4(11) . . ?
O2 C7 C1 117.2(9) . . ?
O3 C8 O4 119.4(9) . . ?
O3 C8 C2 119.0(9) . . ?
O4 C8 C2 121.4(8) . . ?
O3 C8 Tb1 57.6(5) . 3_765 ?
O4 C8 Tb1 62.0(5) . 3_765 ?
C2 C8 Tb1 169.9(7) . 3_765 ?
O5 C9 O6 119.0(8) . . ?
O5 C9 C4 121.9(8) . . ?
O6 C9 C4 119.0(8) . . ?
O5 C9 Tb1 62.8(5) . 5_535 ?
O6 C9 Tb1 56.2(4) . 5_535 ?
C4 C9 Tb1 175.0(6) . 5_535 ?
O7 C10 O8 122.7(9) . . ?
O7 C10 C5 118.6(8) . . ?
O8 C10 C5 118.6(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 Tb1 O1 C7 18.8(14) . . . . ?
O2W Tb1 O1 C7 -2(2) . . . . ?
O6 Tb1 O1 C7 167.7(15) 9_754 . . . ?
O1W Tb1 O1 C7 97.0(15) . . . . ?
O3 Tb1 O1 C7 -111.4(15) 2_645 . . . ?
O4 Tb1 O1 C7 -59.2(15) 2_645 . . . ?
O5 Tb1 O1 C7 177.2(13) 9_754 . . . ?
C8 Tb1 O1 C7 -85.3(15) 2_645 . . . ?
C9 Tb1 O1 C7 171.5(14) 9_754 . . . ?
O2 Tb2 O2 C7 -6.4(19) 2_645 . . . ?
O2 Tb2 O2 C7 125.3(13) 3_765 . . . ?
O4W Tb2 O2 C7 -116.1(16) 2_645 . . . ?
O4W Tb2 O2 C7 -158.9(17) 3_765 . . . ?
O4W Tb2 O2 C7 -84.7(17) . . . . ?
O3W Tb2 O2 C7 59.4(16) . . . . ?
O1 Tb1 O8 C10 -19.5(15) . . . . ?
O2W Tb1 O8 C10 152.1(16) . . . . ?
O6 Tb1 O8 C10 -70.5(16) 9_754 . . . ?
O1W Tb1 O8 C10 -122.0(16) . . . . ?
O3 Tb1 O8 C10 67.3(16) 2_645 . . . ?
O4 Tb1 O8 C10 73.8(16) 2_645 . . . ?
O5 Tb1 O8 C10 -166.8(14) 9_754 . . . ?
C8 Tb1 O8 C10 72.4(16) 2_645 . . . ?
C9 Tb1 O8 C10 -112.6(15) 9_754 . . . ?
C7 C1 C2 C8 58.1(10) . . . . ?
C6 C1 C2 C8 -173.6(8) . . . . ?
C7 C1 C2 C3 -73.8(10) . . . . ?
C6 C1 C2 C3 54.6(11) . . . . ?
C8 C2 C3 C4 174.4(8) . . . . ?
C1 C2 C3 C4 -57.1(11) . . . . ?
C2 C3 C4 C9 -171.5(8) . . . . ?
C2 C3 C4 C5 58.6(10) . . . . ?
C9 C4 C5 C6 172.7(8) . . . . ?
C3 C4 C5 C6 -55.6(10) . . . . ?
C9 C4 C5 C10 -59.0(10) . . . . ?
C3 C4 C5 C10 72.7(9) . . . . ?
C10 C5 C6 C1 -75.7(11) . . . . ?
C4 C5 C6 C1 53.0(11) . . . . ?
C7 C1 C6 C5 73.4(11) . . . . ?
C2 C1 C6 C5 -54.0(11) . . . . ?
Tb1 O1 C7 O2 91.4(16) . . . . ?
Tb1 O1 C7 C1 -92.6(15) . . . . ?
Tb2 O2 C7 O1 -3(2) . . . . ?
Tb2 O2 C7 C1 -179.2(12) . . . . ?
C2 C1 C7 O1 178.1(9) . . . . ?
C6 C1 C7 O1 51.2(12) . . . . ?
C2 C1 C7 O2 -5.7(13) . . . . ?
C6 C1 C7 O2 -132.6(10) . . . . ?
Tb1 O3 C8 O4 -5.7(11) 3_765 . . . ?
Tb1 O3 C8 C2 168.9(8) 3_765 . . . ?
Tb1 O4 C8 O3 5.4(10) 3_765 . . . ?
Tb1 O4 C8 C2 -169.1(8) 3_765 . . . ?
C3 C2 C8 O3 176.5(9) . . . . ?
C1 C2 C8 O3 48.0(12) . . . . ?
C3 C2 C8 O4 -9.0(14) . . . . ?
C1 C2 C8 O4 -137.5(10) . . . . ?
C3 C2 C8 Tb1 -116(3) . . . 3_765 ?
C1 C2 C8 Tb1 116(4) . . . 3_765 ?
Tb1 O5 C9 O6 1.4(8) 5_535 . . . ?
Tb1 O5 C9 C4 178.2(7) 5_535 . . . ?
Tb1 O6 C9 O5 -1.5(9) 5_535 . . . ?
Tb1 O6 C9 C4 -178.4(7) 5_535 . . . ?
C3 C4 C9 O5 2.9(12) . . . . ?
C5 C4 C9 O5 133.4(9) . . . . ?
C3 C4 C9 O6 179.8(8) . . . . ?
C5 C4 C9 O6 -49.8(11) . . . . ?
C3 C4 C9 Tb1 165(7) . . . 5_535 ?
C5 C4 C9 Tb1 -65(7) . . . 5_535 ?
Tb1 O8 C10 O7 -103.3(15) . . . . ?
Tb1 O8 C10 C5 80.7(17) . . . . ?
C6 C5 C10 O7 152.3(9) . . . . ?
C4 C5 C10 O7 26.6(12) . . . . ?
C6 C5 C10 O8 -31.6(12) . . . . ?
C4 C5 C10 O8 -157.2(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O7 0.85 1.95 2.793(10) 171.8 9_754
O1W H1WB O5 0.85 2.18 2.885(10) 139.6 17_654
O2W H2WA O4 0.85 1.86 2.662(10) 155.8 17_654
O2W H2WB O7 0.85 1.84 2.671(10) 163.8 16_744
O3W H3W O7W 0.85 2.15 2.94(3) 155.9 .
O4W H4WA O5W 0.85 1.98 2.808(16) 164.2 .
O4W H4WB O4 0.85 2.26 2.925(13) 135.4 2_645
O5W H5WA O5 0.85 2.11 2.917(12) 158.4 .
O5W H5WB O5W 0.85 1.97 2.781(15) 159.3 12_545
O6W H6WA O6 0.85 1.89 2.739(19) 177.2 .
O6W H6WB O7W 0.85 2.10 2.88(2) 151.4 5_535
O7W H7WA O3 0.85 2.12 2.97(2) 177.6 .
O7W H7WB O6W 0.85 2.18 2.92(3) 146.0 13_644

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         5.830
_refine_diff_density_min         -7.680
_refine_diff_density_rms         0.240

#=================================================END

data_complex2
_database_code_depnum_ccdc_archive 'CCDC 744087'
#TrackingRef 'CIF_MLTong.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H62 O43 Yb4'
_chemical_formula_weight         1802.96

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.6388(11)
_cell_length_b                   19.6388(11)
_cell_length_c                   21.9696(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7338.1(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5196
_exptl_absorpt_coefficient_mu    7.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_T_max  0.6994
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22198
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3562
_reflns_number_gt                2865
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0838P)^2^+706.2051P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3562
_refine_ls_number_parameters     232
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1811
_refine_ls_wR_factor_gt          0.1668
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.026
_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
Yb1 Yb 1.10291(3) -0.18139(3) -0.28859(2) 0.0246(2) Uani 1 1 d . . .
Yb2 Yb 1.0000 0.0000 -0.21553(8) 0.0650(4) Uani 1 3 d S . .
O1 O 0.9936(6) -0.1716(6) -0.2976(5) 0.042(2) Uani 1 1 d . . .
O2 O 0.9338(6) -0.1239(6) -0.2417(5) 0.050(3) Uani 1 1 d . . .
O3 O 0.7653(6) -0.1920(6) -0.3020(4) 0.036(2) Uani 1 1 d . . .
O4 O 0.7679(6) -0.1538(6) -0.2086(4) 0.033(2) Uani 1 1 d . . .
O5 O 0.8314(5) -0.3008(5) -0.0364(3) 0.0246(17) Uani 1 1 d . . .
O6 O 0.8425(5) -0.4016(5) -0.0624(4) 0.0278(18) Uani 1 1 d . . .
O7 O 0.9892(5) -0.2467(6) -0.1113(4) 0.0310(19) Uani 1 1 d . . .
O8 O 1.0302(5) -0.2516(6) -0.2052(4) 0.0310(19) Uani 1 1 d . . .
O1W O 1.0551(6) -0.3115(5) -0.3255(4) 0.032(2) Uani 1 1 d . . .
H1WA H 1.0699 -0.3096 -0.3619 0.039 Uiso 1 1 d RD . .
H1WB H 1.0619 -0.3418 -0.3020 0.039 Uiso 1 1 d RD . .
O2W O 1.1956(5) -0.2015(6) -0.2388(4) 0.0308(19) Uani 1 1 d . . .
H2WA H 1.1768 -0.2220 -0.2045 0.037 Uiso 1 1 d RD . .
H2WB H 1.2393 -0.1589 -0.2353 0.037 Uiso 1 1 d RD . .
O3W O 1.0000 0.0000 -0.3279(13) 0.086(8) Uani 1 3 d S . .
H3W H 0.9597 -0.0416 -0.3399 0.103 Uiso 0.67 1 d PR . .
O4W O 1.0406(8) -0.0552(8) -0.1376(7) 0.070(4) Uani 1 1 d . . .
H4WA H 1.0061 -0.0768 -0.1099 0.084 Uiso 1 1 d RD . .
H4WB H 1.0512 -0.0874 -0.1549 0.084 Uiso 1 1 d RD . .
O5W O 0.9496(9) -0.1323(8) -0.0364(7) 0.080(4) Uani 1 1 d . . .
H5WA H 0.9266 -0.1822 -0.0364 0.096 Uiso 1 1 d RD . .
H5WB H 0.9843 -0.1176 -0.0089 0.096 Uiso 1 1 d RD . .
O6W O 0.8106(18) -0.5294(12) -0.1350(12) 0.164(11) Uani 1 1 d . . .
H6WA H 0.8197 -0.4891 -0.1144 0.197 Uiso 1 1 d RD . .
H6WB H 0.8207 -0.5593 -0.1137 0.246 Uiso 1 1 d RD . .
O7W O 0.8749(13) -0.1238(15) -0.4019(12) 0.143(9) Uani 1 1 d U . .
H7WA H 0.8418 -0.1437 -0.3732 0.172 Uiso 1 1 d RD . .
H7WB H 0.8509 -0.1283 -0.4351 0.172 Uiso 1 1 d RD . .
C1 C 0.8607(7) -0.2589(8) -0.2674(5) 0.025(2) Uani 1 1 d . . .
H1 H 0.8399 -0.2683 -0.3090 0.030 Uiso 1 1 calc R . .
C2 C 0.7966(7) -0.2593(7) -0.2264(5) 0.022(2) Uani 1 1 d . . .
H2 H 0.7489 -0.3099 -0.2339 0.027 Uiso 1 1 calc R . .
C3 C 0.8161(7) -0.2598(8) -0.1583(5) 0.025(2) Uani 1 1 d . . .
H3A H 0.8644 -0.2119 -0.1484 0.030 Uiso 1 1 calc R . .
H3B H 0.7742 -0.2619 -0.1335 0.030 Uiso 1 1 calc R . .
C4 C 0.8252(6) -0.3312(7) -0.1449(5) 0.020(2) Uani 1 1 d . . .
H4 H 0.7759 -0.3772 -0.1579 0.025 Uiso 1 1 calc R . .
C5 C 0.8915(6) -0.3321(7) -0.1838(5) 0.022(2) Uani 1 1 d . . .
H5 H 0.8866 -0.3837 -0.1774 0.026 Uiso 1 1 calc R . .
C6 C 0.8740(8) -0.3282(8) -0.2516(5) 0.028(3) Uani 1 1 d . . .
H6A H 0.8276 -0.3770 -0.2630 0.034 Uiso 1 1 calc R . .
H6B H 0.9177 -0.3234 -0.2756 0.034 Uiso 1 1 calc R . .
C7 C 0.9352(7) -0.1806(8) -0.2683(5) 0.029(3) Uani 1 1 d . . .
C8 C 0.7777(7) -0.1975(8) -0.2461(5) 0.026(2) Uani 1 1 d . . .
C9 C 0.8348(6) -0.3441(7) -0.0777(5) 0.020(2) Uani 1 1 d . . .
C10 C 0.9754(7) -0.2712(7) -0.1659(5) 0.023(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Yb1 0.0273(3) 0.0277(3) 0.0192(3) -0.00025(18) 0.00297(18) 0.0141(2)
Yb2 0.0627(6) 0.0627(6) 0.0695(10) 0.000 0.000 0.0313(3)
O1 0.037(5) 0.053(6) 0.047(6) 0.018(5) 0.011(4) 0.031(5)
O2 0.037(6) 0.042(6) 0.052(7) -0.013(5) 0.010(5) 0.005(5)
O3 0.052(6) 0.052(6) 0.019(4) -0.004(4) -0.010(4) 0.038(5)
O4 0.042(5) 0.045(5) 0.022(4) 0.001(4) 0.002(4) 0.030(5)
O5 0.032(4) 0.034(4) 0.014(4) 0.002(3) 0.003(3) 0.021(4)
O6 0.040(5) 0.029(4) 0.021(4) -0.002(3) 0.002(3) 0.023(4)
O7 0.025(4) 0.040(5) 0.018(4) -0.004(3) -0.003(3) 0.008(4)
O8 0.034(5) 0.043(5) 0.023(4) 0.009(4) 0.010(4) 0.025(4)
O1W 0.044(5) 0.024(4) 0.022(4) -0.003(3) 0.004(4) 0.012(4)
O2W 0.028(4) 0.043(5) 0.020(4) 0.006(4) 0.004(3) 0.016(4)
O3W 0.088(12) 0.088(12) 0.082(19) 0.000 0.000 0.044(6)
O4W 0.063(8) 0.071(9) 0.083(10) 0.011(7) 0.005(7) 0.040(7)
O5W 0.087(11) 0.052(8) 0.087(11) -0.009(7) -0.017(9) 0.024(8)
O6W 0.21(3) 0.113(18) 0.16(2) -0.051(17) 0.03(2) 0.072(19)
O7W 0.138(12) 0.155(12) 0.142(12) 0.013(9) 0.015(9) 0.076(9)
C1 0.034(6) 0.043(7) 0.009(5) 0.000(4) -0.005(4) 0.028(6)
C2 0.022(5) 0.032(6) 0.016(5) -0.001(4) -0.003(4) 0.015(5)
C3 0.031(6) 0.037(6) 0.011(5) -0.004(4) -0.002(4) 0.020(5)
C4 0.022(5) 0.024(5) 0.013(5) -0.001(4) 0.001(4) 0.009(4)
C5 0.023(5) 0.032(6) 0.011(5) -0.002(4) 0.001(4) 0.014(5)
C6 0.034(6) 0.043(7) 0.014(5) -0.007(5) -0.011(4) 0.024(6)
C7 0.025(6) 0.049(8) 0.020(5) 0.010(5) 0.001(4) 0.024(6)
C8 0.029(6) 0.040(7) 0.019(5) 0.001(5) -0.004(4) 0.024(5)
C9 0.017(5) 0.029(6) 0.013(5) 0.000(4) -0.002(4) 0.011(4)
C10 0.029(6) 0.027(6) 0.017(5) 0.008(4) 0.001(4) 0.018(5)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.257(9) . ?
Yb1 O8 2.309(8) . ?
Yb1 O2W 2.321(9) . ?
Yb1 O6 2.379(8) 9_754 ?
Yb1 O1W 2.380(8) . ?
Yb1 O3 2.410(9) 2_645 ?
Yb1 O4 2.483(9) 2_645 ?
Yb1 O5 2.525(8) 9_754 ?
Yb1 C8 2.840(12) 2_645 ?
Yb1 C9 2.841(10) 9_754 ?
Yb1 H2WA 2.7036 . ?
Yb1 H2WB 2.7484 . ?
Yb2 O2 2.187(11) . ?
Yb2 O2 2.187(11) 3_765 ?
Yb2 O2 2.187(11) 2_645 ?
Yb2 O4W 2.368(14) 2_645 ?
Yb2 O4W 2.368(14) 3_765 ?
Yb2 O4W 2.368(14) . ?
Yb2 O3W 2.47(3) . ?
Yb2 H4WB 2.7297 . ?
O1 C7 1.249(15) . ?
O2 C7 1.269(17) . ?
O3 C8 1.266(14) . ?
O3 Yb1 2.410(9) 3_765 ?
O4 C8 1.272(15) . ?
O4 Yb1 2.483(9) 3_765 ?
O5 C9 1.270(14) . ?
O5 Yb1 2.525(8) 5_535 ?
O6 C9 1.257(14) . ?
O6 Yb1 2.379(8) 5_535 ?
O7 C10 1.269(14) . ?
O8 C10 1.279(14) . ?
O1W H1WA 0.8474 . ?
O1W H1WB 0.8485 . ?
O2W H2WA 0.8476 . ?
O2W H2WB 0.8495 . ?
O3W H3W 0.8468 . ?
O4W H4WA 0.8482 . ?
O4W H4WB 0.8489 . ?
O5W H5WA 0.8496 . ?
O5W H5WB 0.8483 . ?
O6W H6WA 0.8488 . ?
O6W H6WB 0.8488 . ?
O7W H7WA 0.8479 . ?
O7W H7WB 0.8477 . ?
C1 C7 1.502(18) . ?
C1 C2 1.544(16) . ?
C1 C6 1.548(17) . ?
C1 H1 0.9800 . ?
C2 C8 1.501(16) . ?
C2 C3 1.544(15) . ?
C2 H2 0.9800 . ?
C3 C4 1.529(17) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.525(14) . ?
C4 C5 1.564(15) . ?
C4 H4 0.9800 . ?
C5 C10 1.526(16) . ?
C5 C6 1.539(15) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 Yb1 2.840(11) 3_765 ?
C9 Yb1 2.841(10) 5_535 ?

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
O1 Yb1 O8 77.9(3) . . ?
O1 Yb1 O2W 156.4(3) . . ?
O8 Yb1 O2W 80.1(3) . . ?
O1 Yb1 O6 77.0(3) . 9_754 ?
O8 Yb1 O6 139.7(3) . 9_754 ?
O2W Yb1 O6 126.2(3) . 9_754 ?
O1 Yb1 O1W 100.3(4) . . ?
O8 Yb1 O1W 80.5(3) . . ?
O2W Yb1 O1W 84.3(3) . . ?
O6 Yb1 O1W 73.7(3) 9_754 . ?
O1 Yb1 O3 94.4(4) . 2_645 ?
O8 Yb1 O3 130.9(3) . 2_645 ?
O2W Yb1 O3 93.5(3) . 2_645 ?
O6 Yb1 O3 82.1(3) 9_754 2_645 ?
O1W Yb1 O3 147.8(3) . 2_645 ?
O1 Yb1 O4 90.3(4) . 2_645 ?
O8 Yb1 O4 78.6(3) . 2_645 ?
O2W Yb1 O4 77.0(3) . 2_645 ?
O6 Yb1 O4 132.2(3) 9_754 2_645 ?
O1W Yb1 O4 153.9(3) . 2_645 ?
O3 Yb1 O4 52.8(3) 2_645 2_645 ?
O1 Yb1 O5 128.7(3) . 9_754 ?
O8 Yb1 O5 147.3(3) . 9_754 ?
O2W Yb1 O5 75.0(3) . 9_754 ?
O6 Yb1 O5 52.5(3) 9_754 9_754 ?
O1W Yb1 O5 76.4(3) . 9_754 ?
O3 Yb1 O5 72.0(3) 2_645 9_754 ?
O4 Yb1 O5 115.1(3) 2_645 9_754 ?
O1 Yb1 C8 94.1(4) . 2_645 ?
O8 Yb1 C8 105.1(3) . 2_645 ?
O2W Yb1 C8 83.4(3) . 2_645 ?
O6 Yb1 C8 107.6(3) 9_754 2_645 ?
O1W Yb1 C8 165.4(3) . 2_645 ?
O3 Yb1 C8 26.3(3) 2_645 2_645 ?
O4 Yb1 C8 26.6(3) 2_645 2_645 ?
O5 Yb1 C8 92.8(3) 9_754 2_645 ?
O1 Yb1 C9 102.7(4) . 9_754 ?
O8 Yb1 C9 153.1(3) . 9_754 ?
O2W Yb1 C9 100.8(3) . 9_754 ?
O6 Yb1 C9 26.0(3) 9_754 9_754 ?
O1W Yb1 C9 73.0(3) . 9_754 ?
O3 Yb1 C9 75.9(3) 2_645 9_754 ?
O4 Yb1 C9 128.0(3) 2_645 9_754 ?
O5 Yb1 C9 26.5(3) 9_754 9_754 ?
C8 Yb1 C9 101.6(3) 2_645 9_754 ?
O1 Yb1 H2WA 139.3 . . ?
O8 Yb1 H2WA 62.9 . . ?
O2W Yb1 H2WA 17.4 . . ?
O6 Yb1 H2WA 141.2 9_754 . ?
O1W Yb1 H2WA 84.1 . . ?
O3 Yb1 H2WA 102.9 2_645 . ?
O4 Yb1 H2WA 72.6 2_645 . ?
O5 Yb1 H2WA 91.8 9_754 . ?
C8 Yb1 H2WA 86.5 2_645 . ?
C9 Yb1 H2WA 117.1 9_754 . ?
O1 Yb1 H2WB 156.3 . . ?
O8 Yb1 H2WB 91.1 . . ?
O2W Yb1 H2WB 16.7 . . ?
O6 Yb1 H2WB 122.5 9_754 . ?
O1W Yb1 H2WB 98.5 . . ?
O3 Yb1 H2WB 76.8 2_645 . ?
O4 Yb1 H2WB 66.7 2_645 . ?
O5 Yb1 H2WB 70.1 9_754 . ?
C8 Yb1 H2WB 68.2 2_645 . ?
C9 Yb1 H2WB 96.6 9_754 . ?
H2WA Yb1 H2WB 29.9 . . ?
O2 Yb2 O2 113.3(3) . 3_765 ?
O2 Yb2 O2 113.3(3) . 2_645 ?
O2 Yb2 O2 113.3(3) 3_765 2_645 ?
O2 Yb2 O4W 148.9(5) . 2_645 ?
O2 Yb2 O4W 83.4(4) 3_765 2_645 ?
O2 Yb2 O4W 80.2(5) 2_645 2_645 ?
O2 Yb2 O4W 83.4(4) . 3_765 ?
O2 Yb2 O4W 80.2(5) 3_765 3_765 ?
O2 Yb2 O4W 148.9(5) 2_645 3_765 ?
O4W Yb2 O4W 73.4(6) 2_645 3_765 ?
O2 Yb2 O4W 80.2(5) . . ?
O2 Yb2 O4W 148.9(5) 3_765 . ?
O2 Yb2 O4W 83.4(4) 2_645 . ?
O4W Yb2 O4W 73.4(6) 2_645 . ?
O4W Yb2 O4W 73.4(6) 3_765 . ?
O2 Yb2 O3W 74.7(3) . . ?
O2 Yb2 O3W 74.7(3) 3_765 . ?
O2 Yb2 O3W 74.7(3) 2_645 . ?
O4W Yb2 O3W 136.3(4) 2_645 . ?
O4W Yb2 O3W 136.3(4) 3_765 . ?
O4W Yb2 O3W 136.3(4) . . ?
O2 Yb2 H4WB 68.3 . . ?
O2 Yb2 H4WB 164.9 3_765 . ?
O2 Yb2 H4WB 77.9 2_645 . ?
O4W Yb2 H4WB 88.9 2_645 . ?
O4W Yb2 H4WB 85.2 3_765 . ?
O4W Yb2 H4WB 17.4 . . ?
O3W Yb2 H4WB 119.2 . . ?
C7 O1 Yb1 142.0(9) . . ?
C7 O2 Yb2 146.6(9) . . ?
C8 O3 Yb1 96.2(7) . 3_765 ?
C8 O4 Yb1 92.6(7) . 3_765 ?
C9 O5 Yb1 90.7(6) . 5_535 ?
C9 O6 Yb1 98.0(7) . 5_535 ?
C10 O8 Yb1 153.0(8) . . ?
Yb1 O1W H1WA 109.4 . . ?
Yb1 O1W H1WB 115.5 . . ?
H1WA O1W H1WB 115.7 . . ?
Yb1 O2W H2WA 107.9 . . ?
Yb1 O2W H2WB 111.5 . . ?
H2WA O2W H2WB 111.9 . . ?
Yb2 O3W H3W 108.2 . . ?
Yb2 O4W H4WA 112.4 . . ?
Yb2 O4W H4WB 106.2 . . ?
H4WA O4W H4WB 112.4 . . ?
H5WA O5W H5WB 105.4 . . ?
H6WA O6W H6WB 109.6 . . ?
H7WA O7W H7WB 109.3 . . ?
C7 C1 C2 112.8(10) . . ?
C7 C1 C6 113.3(10) . . ?
C2 C1 C6 111.1(10) . . ?
C7 C1 H1 106.4 . . ?
C2 C1 H1 106.4 . . ?
C6 C1 H1 106.4 . . ?
C8 C2 C3 116.5(10) . . ?
C8 C2 C1 110.9(10) . . ?
C3 C2 C1 111.2(9) . . ?
C8 C2 H2 105.8 . . ?
C3 C2 H2 105.8 . . ?
C1 C2 H2 105.8 . . ?
C4 C3 C2 109.5(9) . . ?
C4 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C9 C4 C3 114.9(9) . . ?
C9 C4 C5 110.7(9) . . ?
C3 C4 C5 112.7(9) . . ?
C9 C4 H4 105.9 . . ?
C3 C4 H4 105.9 . . ?
C5 C4 H4 105.9 . . ?
C10 C5 C6 113.0(9) . . ?
C10 C5 C4 115.4(9) . . ?
C6 C5 C4 108.7(9) . . ?
C10 C5 H5 106.4 . . ?
C6 C5 H5 106.4 . . ?
C4 C5 H5 106.4 . . ?
C5 C6 C1 113.7(10) . . ?
C5 C6 H6A 108.8 . . ?
C1 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C1 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
O1 C7 O2 122.4(13) . . ?
O1 C7 C1 120.5(12) . . ?
O2 C7 C1 117.0(10) . . ?
O3 C8 O4 118.1(11) . . ?
O3 C8 C2 119.0(11) . . ?
O4 C8 C2 122.7(10) . . ?
O3 C8 Yb1 57.5(6) . 3_765 ?
O4 C8 Yb1 60.8(6) . 3_765 ?
C2 C8 Yb1 170.0(9) . 3_765 ?
O6 C9 O5 118.7(10) . . ?
O6 C9 C4 119.3(10) . . ?
O5 C9 C4 121.9(10) . . ?
O6 C9 Yb1 56.0(5) . 5_535 ?
O5 C9 Yb1 62.7(6) . 5_535 ?
C4 C9 Yb1 174.9(8) . 5_535 ?
O7 C10 O8 122.4(11) . . ?
O7 C10 C5 118.8(10) . . ?
O8 C10 C5 118.5(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 Yb1 O1 C7 16.1(16) . . . . ?
O2W Yb1 O1 C7 -6(2) . . . . ?
O6 Yb1 O1 C7 164.3(17) 9_754 . . . ?
O1W Yb1 O1 C7 93.9(17) . . . . ?
O3 Yb1 O1 C7 -114.9(16) 2_645 . . . ?
O4 Yb1 O1 C7 -62.2(16) 2_645 . . . ?
O5 Yb1 O1 C7 174.7(15) 9_754 . . . ?
C8 Yb1 O1 C7 -88.5(17) 2_645 . . . ?
C9 Yb1 O1 C7 168.6(16) 9_754 . . . ?
O2 Yb2 O2 C7 128.6(15) 3_765 . . . ?
O2 Yb2 O2 C7 -2(2) 2_645 . . . ?
O4W Yb2 O2 C7 -113.2(18) 2_645 . . . ?
O4W Yb2 O2 C7 -155.0(19) 3_765 . . . ?
O4W Yb2 O2 C7 -80.8(19) . . . . ?
O3W Yb2 O2 C7 63.1(18) . . . . ?
O1 Yb1 O8 C10 -18.6(19) . . . . ?
O2W Yb1 O8 C10 152.8(19) . . . . ?
O6 Yb1 O8 C10 -71(2) 9_754 . . . ?
O1W Yb1 O8 C10 -121.4(19) . . . . ?
O3 Yb1 O8 C10 67(2) 2_645 . . . ?
O4 Yb1 O8 C10 74.2(19) 2_645 . . . ?
O5 Yb1 O8 C10 -166.7(17) 9_754 . . . ?
C8 Yb1 O8 C10 72.5(19) 2_645 . . . ?
C9 Yb1 O8 C10 -112.7(19) 9_754 . . . ?
C7 C1 C2 C8 57.5(12) . . . . ?
C6 C1 C2 C8 -174.0(9) . . . . ?
C7 C1 C2 C3 -73.8(12) . . . . ?
C6 C1 C2 C3 54.7(13) . . . . ?
C8 C2 C3 C4 174.1(10) . . . . ?
C1 C2 C3 C4 -57.5(13) . . . . ?
C2 C3 C4 C9 -173.0(9) . . . . ?
C2 C3 C4 C5 59.0(12) . . . . ?
C9 C4 C5 C10 -58.2(12) . . . . ?
C3 C4 C5 C10 72.0(12) . . . . ?
C9 C4 C5 C6 173.7(10) . . . . ?
C3 C4 C5 C6 -56.1(12) . . . . ?
C10 C5 C6 C1 -76.6(13) . . . . ?
C4 C5 C6 C1 52.9(13) . . . . ?
C7 C1 C6 C5 74.7(13) . . . . ?
C2 C1 C6 C5 -53.5(13) . . . . ?
Yb1 O1 C7 O2 95.7(18) . . . . ?
Yb1 O1 C7 C1 -89.3(18) . . . . ?
Yb2 O2 C7 O1 -7(3) . . . . ?
Yb2 O2 C7 C1 178.0(13) . . . . ?
C2 C1 C7 O1 177.3(10) . . . . ?
C6 C1 C7 O1 50.0(14) . . . . ?
C2 C1 C7 O2 -7.4(15) . . . . ?
C6 C1 C7 O2 -134.7(11) . . . . ?
Yb1 O3 C8 O4 -5.8(13) 3_765 . . . ?
Yb1 O3 C8 C2 169.1(9) 3_765 . . . ?
Yb1 O4 C8 O3 5.6(12) 3_765 . . . ?
Yb1 O4 C8 C2 -169.1(10) 3_765 . . . ?
C3 C2 C8 O3 176.4(11) . . . . ?
C1 C2 C8 O3 47.8(15) . . . . ?
C3 C2 C8 O4 -8.9(17) . . . . ?
C1 C2 C8 O4 -137.5(12) . . . . ?
C3 C2 C8 Yb1 -117(4) . . . 3_765 ?
C1 C2 C8 Yb1 115(5) . . . 3_765 ?
Yb1 O6 C9 O5 -1.2(11) 5_535 . . . ?
Yb1 O6 C9 C4 -177.8(8) 5_535 . . . ?
Yb1 O5 C9 O6 1.1(10) 5_535 . . . ?
Yb1 O5 C9 C4 177.6(9) 5_535 . . . ?
C3 C4 C9 O6 179.8(10) . . . . ?
C5 C4 C9 O6 -51.2(13) . . . . ?
C3 C4 C9 O5 3.3(15) . . . . ?
C5 C4 C9 O5 132.3(11) . . . . ?
C3 C4 C9 Yb1 159(8) . . . 5_535 ?
C5 C4 C9 Yb1 -72(8) . . . 5_535 ?
Yb1 O8 C10 O7 -104.3(19) . . . . ?
Yb1 O8 C10 C5 81(2) . . . . ?
C6 C5 C10 O7 152.7(11) . . . . ?
C4 C5 C10 O7 26.8(15) . . . . ?
C6 C5 C10 O8 -32.8(15) . . . . ?
C4 C5 C10 O8 -158.7(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O7 0.85 1.95 2.788(12) 171.3 9_754
O1W H1WB O5 0.85 2.20 2.899(12) 139.4 17_654
O2W H2WA O4 0.85 1.88 2.676(12) 155.9 17_654
O2W H2WB O7 0.85 1.85 2.674(12) 163.3 16_744
O3W H3W O7W 0.85 2.13 2.94(3) 158.3 .
O4W H4WA O5W 0.85 1.95 2.78(2) 163.6 .
O4W H4WB O4 0.85 2.26 2.932(18) 135.8 2_645
O5W H5WA O5 0.85 2.14 2.942(17) 158.1 .
O5W H5WB O5W 0.85 1.97 2.78(2) 159.6 12_545
O6W H6WA O6 0.85 1.92 2.77(2) 175.5 .
O6W H6WB O7W 0.85 2.15 2.94(2) 153.8 5_535
O7W H7WA O3 0.85 2.04 2.89(3) 177.6 .
O7W H7WB O6W 0.85 2.14 2.87(4) 144.5 13_644

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         6.109
_refine_diff_density_min         -8.084
_refine_diff_density_rms         0.320

#=================================================END

data_complex3
_database_code_depnum_ccdc_archive 'CCDC 769798'
#TrackingRef 'CIF_MLTong.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H62 Dy4 O43'
_chemical_formula_weight         1760.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.4352(18)
_cell_length_b                   19.4352(18)
_cell_length_c                   22.025(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7205.0(11)
_cell_formula_units_Z            6
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5100
_exptl_absorpt_coefficient_mu    6.277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4333
_exptl_absorpt_correction_T_max  0.5196
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_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 SMART CCD area detector'
_diffrn_measurement_method       '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            4689
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0918
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         25.99
_reflns_number_total             3072
_reflns_number_gt                2153
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_cell_refinement       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT + & SHELXTL (Bruker, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3072
_refine_ls_number_parameters     232
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1111
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.985
_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 1.10174(3) -0.18191(3) -0.28856(2) 0.01780(17) Uani 1 1 d . . .
Dy2 Dy 1.0000 0.0000 -0.21316(5) 0.0395(3) Uani 1 3 d S . .
O1 O 0.9897(5) -0.1765(5) -0.2991(4) 0.040(2) Uani 1 1 d . . .
O2 O 0.9349(5) -0.1284(5) -0.2380(4) 0.046(2) Uani 1 1 d . . .
O3 O 0.7648(4) -0.1922(4) -0.3005(3) 0.0263(17) Uani 1 1 d . . .
O4 O 0.7697(4) -0.1521(5) -0.2081(4) 0.0313(19) Uani 1 1 d . . .
O5 O 0.8306(4) -0.3014(4) -0.0356(3) 0.0195(16) Uani 1 1 d . . .
O6 O 0.8420(4) -0.4047(4) -0.0619(3) 0.0217(17) Uani 1 1 d . . .
O7 O 0.9889(4) -0.2497(4) -0.1111(3) 0.0217(16) Uani 1 1 d . . .
O8 O 1.0276(4) -0.2537(4) -0.2054(3) 0.0203(16) Uani 1 1 d . . .
O1W O 1.0559(4) -0.3119(4) -0.3255(3) 0.0226(17) Uani 1 1 d . . .
H1WA H 1.0708 -0.3100 -0.3619 0.027 Uiso 1 1 d RD . .
H1WB H 1.0628 -0.3422 -0.3020 0.027 Uiso 1 1 d RD . .
O2W O 1.1959(4) -0.2003(4) -0.2374(3) 0.0224(16) Uani 1 1 d . . .
H2WA H 1.1771 -0.2209 -0.2032 0.027 Uiso 1 1 d RD . .
H2WB H 1.2396 -0.1578 -0.2339 0.027 Uiso 1 1 d RD . .
O3W O 1.0000 0.0000 -0.3215(8) 0.081(6) Uani 1 3 d S . .
H3W H 0.9597 -0.0416 -0.3335 0.097 Uiso 0.67 1 d PR . .
O4W O 1.0402(4) -0.0551(4) -0.1356(4) 0.034(2) Uani 1 1 d . . .
H4WA H 1.0057 -0.0767 -0.1080 0.041 Uiso 1 1 d RD . .
H4WB H 1.0508 -0.0873 -0.1530 0.041 Uiso 1 1 d RD . .
O5W O 0.9486(5) -0.1355(4) -0.0348(4) 0.037(2) Uani 1 1 d . . .
H5WA H 0.9256 -0.1854 -0.0348 0.044 Uiso 1 1 d RD . .
H5WB H 0.9834 -0.1208 -0.0072 0.044 Uiso 1 1 d RD . .
O6W O 0.7982(14) -0.5440(10) -0.1364(13) 0.300(19) Uani 1 1 d . . .
H6WA H 0.8073 -0.5038 -0.1157 0.360 Uiso 1 1 d RD . .
H6WB H 0.8083 -0.5739 -0.1150 0.450 Uiso 1 1 d RD . .
O7W O 0.8910(11) -0.092(2) -0.4029(11) 0.36(2) Uani 1 1 d . . .
H7WA H 0.8579 -0.1121 -0.3742 0.436 Uiso 1 1 d RD . .
H7WB H 0.8670 -0.0967 -0.4360 0.436 Uiso 1 1 d RD . .
C1 C 0.8569(6) -0.2639(6) -0.2662(5) 0.020(2) Uani 1 1 d . . .
H1 H 0.8347 -0.2740 -0.3083 0.023 Uiso 1 1 calc R . .
C2 C 0.7940(6) -0.2621(6) -0.2244(5) 0.017(2) Uani 1 1 d . . .
H2 H 0.7436 -0.3133 -0.2316 0.020 Uiso 1 1 calc R . .
C3 C 0.8137(6) -0.2624(6) -0.1575(5) 0.021(2) Uani 1 1 d . . .
H3A H 0.7706 -0.2644 -0.1323 0.025 Uiso 1 1 calc R . .
H3B H 0.8635 -0.2127 -0.1477 0.025 Uiso 1 1 calc R . .
C4 C 0.8238(5) -0.3339(6) -0.1425(5) 0.017(2) Uani 1 1 d . . .
H4 H 0.7727 -0.3815 -0.1551 0.021 Uiso 1 1 calc R . .
C5 C 0.8892(5) -0.3360(6) -0.1827(4) 0.016(2) Uani 1 1 d . . .
H5 H 0.8845 -0.3890 -0.1754 0.020 Uiso 1 1 calc R . .
C6 C 0.8695(6) -0.3346(6) -0.2495(5) 0.024(2) Uani 1 1 d . . .
H6A H 0.8206 -0.3850 -0.2596 0.029 Uiso 1 1 calc R . .
H6B H 0.9132 -0.3315 -0.2746 0.029 Uiso 1 1 calc R . .
C7 C 0.9322(6) -0.1847(7) -0.2674(5) 0.027(3) Uani 1 1 d . . .
C8 C 0.7783(6) -0.1968(6) -0.2457(5) 0.023(2) Uani 1 1 d . . .
C9 C 0.8330(5) -0.3467(6) -0.0768(5) 0.017(2) Uani 1 1 d . . .
C10 C 0.9745(6) -0.2738(6) -0.1652(5) 0.017(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Dy1 0.0175(3) 0.0219(3) 0.0128(3) -0.0005(2) 0.0023(2) 0.0090(2)
Dy2 0.0485(4) 0.0485(4) 0.0214(6) 0.000 0.000 0.0242(2)
O1 0.035(5) 0.058(6) 0.041(6) 0.025(4) 0.014(4) 0.035(5)
O2 0.038(5) 0.037(5) 0.037(6) -0.016(4) 0.007(4) -0.002(4)
O3 0.029(4) 0.046(5) 0.009(4) -0.003(3) -0.003(3) 0.023(4)
O4 0.041(5) 0.049(5) 0.019(5) -0.005(4) -0.004(4) 0.035(4)
O5 0.020(4) 0.031(4) 0.010(4) 0.006(3) 0.004(3) 0.014(3)
O6 0.027(4) 0.024(4) 0.018(4) -0.001(3) -0.005(3) 0.015(3)
O7 0.023(4) 0.028(4) 0.009(4) -0.004(3) -0.001(3) 0.008(3)
O8 0.017(4) 0.030(4) 0.012(4) 0.002(3) 0.001(3) 0.010(3)
O1W 0.029(4) 0.020(4) 0.010(4) 0.008(3) 0.007(3) 0.005(3)
O2W 0.018(4) 0.031(4) 0.011(4) 0.006(3) 0.004(3) 0.008(3)
O3W 0.110(10) 0.110(10) 0.023(11) 0.000 0.000 0.055(5)
O4W 0.027(4) 0.031(5) 0.056(6) -0.005(4) -0.001(4) 0.022(4)
O5W 0.042(5) 0.023(4) 0.035(5) -0.002(4) -0.011(4) 0.008(4)
O6W 0.32(3) 0.065(12) 0.44(5) -0.050(18) 0.20(3) 0.038(14)
O7W 0.086(13) 0.74(6) 0.20(3) -0.09(4) 0.010(15) 0.16(2)
C1 0.024(6) 0.041(7) 0.004(5) -0.001(4) 0.001(4) 0.024(5)
C2 0.015(5) 0.019(5) 0.017(6) 0.001(4) -0.002(4) 0.009(4)
C3 0.024(6) 0.029(6) 0.013(6) -0.005(4) -0.001(4) 0.017(5)
C4 0.006(5) 0.023(6) 0.020(6) 0.001(4) 0.004(4) 0.004(4)
C5 0.019(5) 0.028(6) 0.003(5) -0.004(4) -0.004(4) 0.012(5)
C6 0.021(6) 0.040(7) 0.015(6) -0.001(5) -0.003(4) 0.018(5)
C7 0.020(6) 0.047(7) 0.015(6) 0.012(5) 0.003(5) 0.018(6)
C8 0.018(6) 0.032(6) 0.018(7) 0.000(5) 0.006(4) 0.012(5)
C9 0.009(5) 0.021(5) 0.019(6) -0.004(4) 0.002(4) 0.005(4)
C10 0.014(5) 0.016(5) 0.021(6) 0.006(4) 0.002(4) 0.007(4)

_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 O1 2.244(7) . ?
Dy1 O8 2.316(7) . ?
Dy1 O2W 2.324(7) . ?
Dy1 O1W 2.363(7) . ?
Dy1 O6 2.379(7) 9_754 ?
Dy1 O3 2.389(7) 2_645 ?
Dy1 O4 2.488(7) 2_645 ?
Dy1 O5 2.515(7) 9_754 ?
Dy1 C9 2.823(10) 9_754 ?
Dy1 C8 2.825(11) 2_645 ?
Dy2 O2 2.229(8) . ?
Dy2 O2 2.229(8) 3_765 ?
Dy2 O2 2.229(8) 2_645 ?
Dy2 O4W 2.347(8) 2_645 ?
Dy2 O4W 2.347(8) . ?
Dy2 O4W 2.347(8) 3_765 ?
Dy2 O3W 2.386(17) . ?
O1 C7 1.259(12) . ?
O2 C7 1.249(13) . ?
O3 C8 1.249(13) . ?
O3 Dy1 2.389(7) 3_765 ?
O4 C8 1.269(12) . ?
O4 Dy1 2.488(7) 3_765 ?
O5 C9 1.281(11) . ?
O5 Dy1 2.515(7) 5_535 ?
O6 C9 1.265(11) . ?
O6 Dy1 2.379(7) 5_535 ?
O7 C10 1.260(12) . ?
O8 C10 1.266(11) . ?
O1W H1WA 0.8484 . ?
O1W H1WB 0.8437 . ?
O2W H2WA 0.8474 . ?
O2W H2WB 0.8408 . ?
O3W H3W 0.8392 . ?
O4W H4WA 0.8451 . ?
O4W H4WB 0.8423 . ?
O5W H5WA 0.8408 . ?
O5W H5WB 0.8449 . ?
O6W H6WA 0.8431 . ?
O6W H6WB 0.8433 . ?
O7W H7WA 0.8452 . ?
O7W H7WB 0.8470 . ?
C1 C7 1.503(15) . ?
C1 C2 1.545(13) . ?
C1 C6 1.556(14) . ?
C1 H1 1.0000 . ?
C2 C8 1.520(14) . ?
C2 C3 1.522(14) . ?
C2 H2 1.0000 . ?
C3 C4 1.532(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.494(14) . ?
C4 C5 1.568(13) . ?
C4 H4 1.0000 . ?
C5 C6 1.525(13) . ?
C5 C10 1.534(13) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 Dy1 2.825(11) 3_765 ?
C9 Dy1 2.823(10) 5_535 ?

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
O1 Dy1 O8 77.5(3) . . ?
O1 Dy1 O2W 156.2(3) . . ?
O8 Dy1 O2W 79.9(2) . . ?
O1 Dy1 O1W 99.1(3) . . ?
O8 Dy1 O1W 80.8(2) . . ?
O2W Dy1 O1W 84.7(2) . . ?
O1 Dy1 O6 75.3(3) . 9_754 ?
O8 Dy1 O6 139.2(2) . 9_754 ?
O2W Dy1 O6 127.9(2) . 9_754 ?
O1W Dy1 O6 74.1(2) . 9_754 ?
O1 Dy1 O3 96.8(3) . 2_645 ?
O8 Dy1 O3 130.7(2) . 2_645 ?
O2W Dy1 O3 92.1(2) . 2_645 ?
O1W Dy1 O3 147.3(2) . 2_645 ?
O6 Dy1 O3 82.6(2) 9_754 2_645 ?
O1 Dy1 O4 91.9(3) . 2_645 ?
O8 Dy1 O4 78.4(2) . 2_645 ?
O2W Dy1 O4 76.0(2) . 2_645 ?
O1W Dy1 O4 153.7(2) . 2_645 ?
O6 Dy1 O4 132.0(2) 9_754 2_645 ?
O3 Dy1 O4 52.6(2) 2_645 2_645 ?
O1 Dy1 O5 128.2(3) . 9_754 ?
O8 Dy1 O5 147.6(2) . 9_754 ?
O2W Dy1 O5 75.6(2) . 9_754 ?
O1W Dy1 O5 76.0(2) . 9_754 ?
O6 Dy1 O5 53.4(2) 9_754 9_754 ?
O3 Dy1 O5 71.6(2) 2_645 9_754 ?
O4 Dy1 O5 115.2(2) 2_645 9_754 ?
O1 Dy1 C9 101.5(3) . 9_754 ?
O8 Dy1 C9 153.6(2) . 9_754 ?
O2W Dy1 C9 102.1(3) . 9_754 ?
O1W Dy1 C9 73.2(2) . 9_754 ?
O6 Dy1 C9 26.4(2) 9_754 9_754 ?
O3 Dy1 C9 75.7(2) 2_645 9_754 ?
O4 Dy1 C9 127.9(3) 2_645 9_754 ?
O5 Dy1 C9 27.0(2) 9_754 9_754 ?
O1 Dy1 C8 96.3(3) . 2_645 ?
O8 Dy1 C8 105.1(3) . 2_645 ?
O2W Dy1 C8 82.2(3) . 2_645 ?
O1W Dy1 C8 164.4(3) . 2_645 ?
O6 Dy1 C8 107.7(3) 9_754 2_645 ?
O3 Dy1 C8 26.0(3) 2_645 2_645 ?
O4 Dy1 C8 26.7(3) 2_645 2_645 ?
O5 Dy1 C8 92.5(3) 9_754 2_645 ?
C9 Dy1 C8 101.3(3) 9_754 2_645 ?
O2 Dy2 O2 114.17(19) . 3_765 ?
O2 Dy2 O2 114.17(18) . 2_645 ?
O2 Dy2 O2 114.17(19) 3_765 2_645 ?
O2 Dy2 O4W 147.3(3) . 2_645 ?
O2 Dy2 O4W 83.9(3) 3_765 2_645 ?
O2 Dy2 O4W 78.5(3) 2_645 2_645 ?
O2 Dy2 O4W 78.5(3) . . ?
O2 Dy2 O4W 147.3(3) 3_765 . ?
O2 Dy2 O4W 83.9(3) 2_645 . ?
O4W Dy2 O4W 72.9(3) 2_645 . ?
O2 Dy2 O4W 83.9(3) . 3_765 ?
O2 Dy2 O4W 78.5(3) 3_765 3_765 ?
O2 Dy2 O4W 147.3(3) 2_645 3_765 ?
O4W Dy2 O4W 72.9(3) 2_645 3_765 ?
O4W Dy2 O4W 72.9(3) . 3_765 ?
O2 Dy2 O3W 75.8(2) . . ?
O2 Dy2 O3W 75.8(2) 3_765 . ?
O2 Dy2 O3W 75.8(2) 2_645 . ?
O4W Dy2 O3W 136.67(19) 2_645 . ?
O4W Dy2 O3W 136.67(19) . . ?
O4W Dy2 O3W 136.67(19) 3_765 . ?
C7 O1 Dy1 139.3(8) . . ?
C7 O2 Dy2 149.3(7) . . ?
C8 O3 Dy1 96.9(6) . 3_765 ?
C8 O4 Dy1 91.7(7) . 3_765 ?
C9 O5 Dy1 90.0(6) . 5_535 ?
C9 O6 Dy1 96.8(6) . 5_535 ?
C10 O8 Dy1 154.9(6) . . ?
Dy1 O1W H1WA 110.0 . . ?
Dy1 O1W H1WB 115.4 . . ?
H1WA O1W H1WB 116.2 . . ?
Dy1 O2W H2WA 108.4 . . ?
Dy1 O2W H2WB 112.2 . . ?
H2WA O2W H2WB 111.5 . . ?
Dy2 O3W H3W 108.4 . . ?
Dy2 O4W H4WA 112.9 . . ?
Dy2 O4W H4WB 105.6 . . ?
H4WA O4W H4WB 112.7 . . ?
H5WA O5W H5WB 105.3 . . ?
H6WA O6W H6WB 109.0 . . ?
H7WA O7W H7WB 110.0 . . ?
C7 C1 C2 111.3(8) . . ?
C7 C1 C6 114.0(8) . . ?
C2 C1 C6 110.7(8) . . ?
C7 C1 H1 106.8 . . ?
C2 C1 H1 106.8 . . ?
C6 C1 H1 106.8 . . ?
C8 C2 C3 117.3(9) . . ?
C8 C2 C1 109.0(8) . . ?
C3 C2 C1 111.9(8) . . ?
C8 C2 H2 106.0 . . ?
C3 C2 H2 106.0 . . ?
C1 C2 H2 106.0 . . ?
C2 C3 C4 111.1(8) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C9 C4 C3 116.3(9) . . ?
C9 C4 C5 112.0(8) . . ?
C3 C4 C5 112.0(8) . . ?
C9 C4 H4 105.1 . . ?
C3 C4 H4 105.1 . . ?
C5 C4 H4 105.1 . . ?
C6 C5 C10 114.3(9) . . ?
C6 C5 C4 109.3(8) . . ?
C10 C5 C4 114.0(8) . . ?
C6 C5 H5 106.2 . . ?
C10 C5 H5 106.2 . . ?
C4 C5 H5 106.2 . . ?
C5 C6 C1 113.3(9) . . ?
C5 C6 H6A 108.9 . . ?
C1 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
C1 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
O2 C7 O1 122.1(11) . . ?
O2 C7 C1 118.8(9) . . ?
O1 C7 C1 119.1(11) . . ?
O3 C8 O4 118.5(10) . . ?
O3 C8 C2 119.7(10) . . ?
O4 C8 C2 121.4(10) . . ?
O3 C8 Dy1 57.1(5) . 3_765 ?
O4 C8 Dy1 61.7(6) . 3_765 ?
C2 C8 Dy1 168.1(7) . 3_765 ?
O6 C9 O5 119.8(10) . . ?
O6 C9 C4 118.8(9) . . ?
O5 C9 C4 121.4(9) . . ?
O6 C9 Dy1 56.8(5) . 5_535 ?
O5 C9 Dy1 63.0(5) . 5_535 ?
C4 C9 Dy1 175.5(7) . 5_535 ?
O7 C10 O8 123.5(9) . . ?
O7 C10 C5 118.9(9) . . ?
O8 C10 C5 117.4(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 Dy1 O1 C7 20.6(12) . . . . ?
O2W Dy1 O1 C7 1.5(17) . . . . ?
O1W Dy1 O1 C7 98.9(13) . . . . ?
O6 Dy1 O1 C7 169.8(13) 9_754 . . . ?
O3 Dy1 O1 C7 -109.7(13) 2_645 . . . ?
O4 Dy1 O1 C7 -57.1(13) 2_645 . . . ?
O5 Dy1 O1 C7 178.3(12) 9_754 . . . ?
C9 Dy1 O1 C7 173.5(12) 9_754 . . . ?
C8 Dy1 O1 C7 -83.5(13) 2_645 . . . ?
O2 Dy2 O2 C7 118.7(14) 3_765 . . . ?
O2 Dy2 O2 C7 -15.2(18) 2_645 . . . ?
O4W Dy2 O2 C7 -122.3(15) 2_645 . . . ?
O4W Dy2 O2 C7 -93.1(16) . . . . ?
O4W Dy2 O2 C7 -166.8(16) 3_765 . . . ?
O3W Dy2 O2 C7 51.8(16) . . . . ?
O1 Dy1 O8 C10 -24.0(16) . . . . ?
O2W Dy1 O8 C10 148.3(16) . . . . ?
O1W Dy1 O8 C10 -125.5(16) . . . . ?
O6 Dy1 O8 C10 -73.2(16) 9_754 . . . ?
O3 Dy1 O8 C10 64.3(16) 2_645 . . . ?
O4 Dy1 O8 C10 70.7(16) 2_645 . . . ?
O5 Dy1 O8 C10 -170.2(14) 9_754 . . . ?
C9 Dy1 O8 C10 -114.7(16) 9_754 . . . ?
C8 Dy1 O8 C10 69.3(16) 2_645 . . . ?
C7 C1 C2 C8 57.0(11) . . . . ?
C6 C1 C2 C8 -175.1(8) . . . . ?
C7 C1 C2 C3 -74.3(10) . . . . ?
C6 C1 C2 C3 53.6(11) . . . . ?
C8 C2 C3 C4 177.1(8) . . . . ?
C1 C2 C3 C4 -55.9(11) . . . . ?
C2 C3 C4 C9 -172.5(8) . . . . ?
C2 C3 C4 C5 57.0(11) . . . . ?
C9 C4 C5 C6 171.9(8) . . . . ?
C3 C4 C5 C6 -55.4(11) . . . . ?
C9 C4 C5 C10 -58.9(11) . . . . ?
C3 C4 C5 C10 73.8(11) . . . . ?
C10 C5 C6 C1 -75.1(11) . . . . ?
C4 C5 C6 C1 54.0(11) . . . . ?
C7 C1 C6 C5 72.6(11) . . . . ?
C2 C1 C6 C5 -53.8(11) . . . . ?
Dy2 O2 C7 O1 4(2) . . . . ?
Dy2 O2 C7 C1 -173.7(11) . . . . ?
Dy1 O1 C7 O2 86.6(15) . . . . ?
Dy1 O1 C7 C1 -95.3(14) . . . . ?
C2 C1 C7 O2 -2.4(14) . . . . ?
C6 C1 C7 O2 -128.6(11) . . . . ?
C2 C1 C7 O1 179.4(9) . . . . ?
C6 C1 C7 O1 53.3(13) . . . . ?
Dy1 O3 C8 O4 -5.7(10) 3_765 . . . ?
Dy1 O3 C8 C2 166.5(8) 3_765 . . . ?
Dy1 O4 C8 O3 5.5(10) 3_765 . . . ?
Dy1 O4 C8 C2 -166.7(8) 3_765 . . . ?
C3 C2 C8 O3 177.3(9) . . . . ?
C1 C2 C8 O3 48.9(12) . . . . ?
C3 C2 C8 O4 -10.7(14) . . . . ?
C1 C2 C8 O4 -139.1(9) . . . . ?
C3 C2 C8 Dy1 -112(3) . . . 3_765 ?
C1 C2 C8 Dy1 120(3) . . . 3_765 ?
Dy1 O6 C9 O5 0.0(9) 5_535 . . . ?
Dy1 O6 C9 C4 -178.8(7) 5_535 . . . ?
Dy1 O5 C9 O6 0.0(9) 5_535 . . . ?
Dy1 O5 C9 C4 178.8(8) 5_535 . . . ?
C3 C4 C9 O6 -179.6(8) . . . . ?
C5 C4 C9 O6 -49.0(12) . . . . ?
C3 C4 C9 O5 1.7(13) . . . . ?
C5 C4 C9 O5 132.2(9) . . . . ?
C3 C4 C9 Dy1 167(8) . . . 5_535 ?
C5 C4 C9 Dy1 -62(9) . . . 5_535 ?
Dy1 O8 C10 O7 -101.0(16) . . . . ?
Dy1 O8 C10 C5 84.1(17) . . . . ?
C6 C5 C10 O7 154.3(9) . . . . ?
C4 C5 C10 O7 27.6(13) . . . . ?
C6 C5 C10 O8 -30.6(12) . . . . ?
C4 C5 C10 O8 -157.3(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O7 0.85 1.92 2.761(10) 171.7 9_754
O1W H1WB O5 0.84 2.16 2.846(9) 138.4 17_654
O2W H2WA O4 0.85 1.86 2.651(10) 155.1 17_654
O2W H2WB O7 0.84 1.83 2.653(9) 164.6 16_744
O3W H3W O7W 0.84 1.94 2.67(3) 144.2 .
O4W H4WA O5W 0.85 1.97 2.786(12) 163.0 .
O4W H4WB O4 0.84 2.24 2.908(11) 136.0 2_645
O5W H5WA O5 0.84 2.08 2.874(10) 157.1 .
O5W H5WB O5W 0.84 1.97 2.767(11) 157.5 12_545
O6W H6WA O6 0.84 2.07 2.906(19) 173.2 .
O6W H6WB O7W 0.84 2.10 2.83(4) 144.9 5_535
O7W H7WA O3 0.85 2.35 3.18(3) 168.0 .
O7W H7WB O6W 0.85 2.14 2.86(4) 142.0 13_644

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         5.420
_refine_diff_density_min         -5.415
_refine_diff_density_rms         0.250

#_eof
#End of Crystallographic Information File