# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2008

data_global
_journal_name_full               'New J.Chem.'

_journal_coden_Cambridge         0440

_publ_contact_author_name        'R. A. Jones'
_publ_contact_author_address     
;
Department of Chemistry
University of Texas at Austin
Austin
Texas
778712-116
UNITED STATES OF AMERICA
;

_publ_contact_author_email       RAJONES@MAIL.UTEXAS.EDU

_publ_section_title              
;
Synthesis and structures of luminescent ladder-like
lanthanide coordination polymers of 4-hydroxybenzenesulfonate
;
loop_
_publ_author_name
'R. Jones'
'W. Jeffrey McCarty'
'Joseph H. Rivers'
'Michael J. Wiester'
'Xiaoping Yang.'

data_complex-1
_database_code_depnum_ccdc_archive 'CCDC 668720'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H23 O16 S3 Tb'
_chemical_formula_weight         750.46

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'
S S 0.1246 0.1234 '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           Orthorhombic
_symmetry_space_group_name_H-M   Imm2

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

_cell_length_a                   19.336(4)
_cell_length_b                   24.529(5)
_cell_length_c                   5.4514(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2585.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    CCD
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_absorpt_coefficient_mu    3.053
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_correction_T_min  0.5803
_exptl_absorpt_correction_T_max  0.6408
_exptl_absorpt_process_details   
;
Absorption correction given as Gaussian
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(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  CCD
_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            2266
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.27
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2266
_reflns_number_gt                2087
_reflns_threshold_expression     >2sigma(I)

_publ_section_references         
;
Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97.
(1999) J. Appl. Cryst. 32, 115-119.

Farrugia, L. J. (1999) J. Appl. Cryst., 32, 837-838.

Otwinowski, Z. and Minor, W. (1997). Methods in Enzymology,
276, Macromolecular Crystallography, part A, 307-326, C. W. Carter,
Jr. and R. M. Sweets, Eds., Academic Press.

Sheldrick, G. M. (1998). SHELXTL/PC. Release 5.10. Siemens
Analytical X-ray Instruments, Inc., Madison, WI, USA.

Sluis, P. v.d. & Spek, A. L. (1990). SQUEEZE. Acta Cryst. A46, 194-201.

Spek, A. L. (1998) PLATON, A Multipurpose Crystallographic Tool, Utrecht
University, Utrecht, The Netherlands.

;

_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XL SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?

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

ISOR was applied to all non-hydrogen atoms to allow their Uij components
approximate to isotropic behavior.
;

_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^)+(0.0638P)^2^+1.2517P] 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     SHELXL
_refine_ls_extinction_coef       0.0062(2)
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_number_reflns         2266
_refine_ls_number_parameters     205
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1178
_refine_ls_wR_factor_gt          0.1142
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.005

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 0.5000 0.121442(12) 0.59948(11) 0.01992(7) Uani 1 2 d SU . .
S1 S 0.39167(6) 0.17794(4) 0.1109(4) 0.0226(3) Uani 1 1 d U . .
S2 S 0.39170(9) 0.0000 0.7628(3) 0.0172(4) Uani 1 2 d SU . .
O1 O 0.0884(2) 0.1656(2) 0.0549(10) 0.0509(15) Uani 1 1 d U . .
H1A H 0.0747 0.1848 -0.0582 0.076 Uiso 1 1 calc R . .
O2 O 0.4110(2) 0.15170(17) 0.3381(8) 0.0310(11) Uani 1 1 d U . .
O3 O 0.41145(19) 0.23491(14) 0.1174(14) 0.0430(11) Uani 1 1 d U . .
O4 O 0.4180(2) 0.1475(2) -0.0988(10) 0.0440(14) Uani 1 1 d U . .
O5 O 0.1014(4) 0.0000 0.4604(14) 0.054(2) Uani 1 2 d SU . .
H5B H 0.0785 -0.0211 0.5443 0.081 Uiso 0.50 1 calc PR . .
O6 O 0.42229(18) 0.04942(15) 0.6519(8) 0.0342(12) Uani 1 1 d U . .
O7 O 0.3959(3) 0.0000 1.0317(9) 0.0296(16) Uani 1 2 d SU . .
C1 C 0.1583(3) 0.1681(2) 0.0672(13) 0.0291(14) Uani 1 1 d U . .
C2 C 0.1963(4) 0.1441(3) 0.2852(16) 0.052(2) Uani 1 1 d U . .
H2A H 0.1716 0.1276 0.4113 0.062 Uiso 1 1 calc R . .
C3 C 0.2681(3) 0.1467(3) 0.2972(12) 0.0325(16) Uani 1 1 d U . .
H3B H 0.2931 0.1321 0.4274 0.039 Uiso 1 1 calc R . .
C4 C 0.3011(2) 0.17365(17) 0.0928(18) 0.0218(11) Uani 1 1 d U . .
C5 C 0.2647(4) 0.1963(3) -0.0851(13) 0.0383(17) Uani 1 1 d U . .
H5A H 0.2872 0.2142 -0.2127 0.046 Uiso 1 1 calc R . .
C6 C 0.1926(4) 0.1935(3) -0.0820(15) 0.0449(18) Uani 1 1 d U . .
H6A H 0.1688 0.2125 -0.2034 0.054 Uiso 1 1 calc R . .
C7 C 0.1674(4) 0.0000 0.5393(15) 0.035(2) Uani 1 2 d SU . .
C8 C 0.2177(7) 0.0341(5) 0.399(2) 0.034(3) Uani 0.50 1 d PU . .
H8A H 0.2174 0.0626 0.2707 0.041 Uiso 0.50 1 d P . .
C8' C 0.1860(6) 0.0252(5) 0.735(2) 0.029(3) Uani 0.50 1 d PU . .
H8'A H 0.1594 0.0497 0.8449 0.035 Uiso 0.50 1 d P . .
C9 C 0.2903(6) 0.0338(4) 0.477(2) 0.024(2) Uani 0.50 1 d PU . .
H9A H 0.3225 0.0621 0.4283 0.028 Uiso 0.50 1 d P . .
C9' C 0.2627(5) 0.0258(5) 0.798(2) 0.022(2) Uani 0.50 1 d PU . .
H9'A H 0.2785 0.0497 0.9487 0.027 Uiso 0.50 1 d P . .
C10 C 0.3038(4) 0.0000 0.6823(13) 0.0168(17) Uani 1 2 d SU . .
O1W O 0.5000 0.22257(19) 0.6391(11) 0.0302(15) Uani 1 2 d SU . .
H1WB H 0.5344 0.2323 0.7155 0.036 Uiso 0.50 1 calc PR . .
H1WA H 0.5000 0.2374 0.4971 0.045 Uiso 1 2 d SR . .
O2W O 0.5000 0.0692(2) 0.2222(9) 0.0172(12) Uani 1 2 d SU . .
H2WB H 0.5313 0.0467 0.2263 0.021 Uiso 0.50 1 calc PR . .
H2WA H 0.4612 0.0527 0.2083 0.021 Uiso 0.50 1 d PR . .
O3W O 0.0000 0.2148(2) 0.8012(10) 0.0292(15) Uani 1 2 d SU . .
H3W1 H 0.0312 0.2135 0.6431 0.035 Uiso 1 1 d . . .
O4W O 0.0000 0.13225(19) 0.4840(8) 0.0100(11) Uani 1 2 d SU . .
H4W3 H -0.0312 0.1334 0.6206 0.015 Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Tb1 0.01682(13) 0.03000(15) 0.01294(12) 0.0004(2) 0.000 0.000
S1 0.0258(5) 0.0270(5) 0.0151(5) -0.0041(9) -0.0017(10) 0.0077(4)
S2 0.0072(8) 0.0266(9) 0.0177(9) 0.000 -0.0014(7) 0.000
O1 0.035(2) 0.077(3) 0.049(3) 0.013(3) -0.001(2) 0.001(2)
O2 0.038(2) 0.033(2) 0.0217(19) 0.0104(17) -0.0088(18) 0.0139(19)
O3 0.0362(18) 0.0244(16) 0.068(3) 0.012(3) -0.014(3) 0.0016(15)
O4 0.029(2) 0.069(3) 0.034(2) -0.012(2) 0.003(2) 0.011(2)
O5 0.030(3) 0.091(5) 0.040(4) 0.000 -0.016(3) 0.000
O6 0.0199(16) 0.0375(19) 0.045(3) 0.0161(18) -0.0042(18) -0.0075(15)
O7 0.022(2) 0.039(3) 0.028(3) 0.000 0.002(2) 0.000
C1 0.027(2) 0.029(2) 0.031(3) 0.003(3) -0.002(3) 0.001(2)
C2 0.051(4) 0.047(4) 0.057(4) -0.003(3) 0.019(3) -0.006(3)
C3 0.036(3) 0.029(3) 0.033(3) 0.011(2) 0.001(3) 0.008(3)
C4 0.026(2) 0.024(2) 0.0156(19) -0.007(3) 0.004(4) 0.0059(17)
C5 0.048(3) 0.038(3) 0.029(3) 0.001(3) -0.005(3) -0.002(3)
C6 0.052(3) 0.034(3) 0.049(3) -0.006(3) -0.018(3) 0.014(3)
C7 0.024(3) 0.048(4) 0.033(5) 0.000 -0.001(3) 0.000
C8 0.037(5) 0.034(5) 0.029(5) 0.003(4) -0.006(4) 0.003(4)
C8' 0.026(5) 0.028(4) 0.033(5) -0.003(4) 0.006(4) 0.002(4)
C9 0.018(4) 0.026(4) 0.027(4) -0.014(4) -0.004(4) -0.002(4)
C9' 0.010(4) 0.025(4) 0.033(5) 0.000(4) -0.014(4) 0.002(4)
C10 0.015(3) 0.019(3) 0.017(3) 0.000 -0.004(2) 0.000
O1W 0.035(2) 0.024(2) 0.031(3) -0.005(2) 0.000 0.000
O2W 0.013(2) 0.016(2) 0.022(2) -0.001(2) 0.000 0.000
O3W 0.035(3) 0.033(3) 0.019(3) -0.003(2) 0.000 0.000
O4W 0.007(2) 0.021(2) 0.0022(18) -0.0017(18) 0.000 0.000

_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 O6 2.337(4) . ?
Tb1 O6 2.337(4) 4_655 ?
Tb1 O2 2.355(4) . ?
Tb1 O2 2.355(4) 4_655 ?
Tb1 O4 2.373(5) 4_656 ?
Tb1 O4 2.373(5) 1_556 ?
Tb1 O2W 2.423(5) . ?
Tb1 O1W 2.490(5) . ?
S1 O2 1.445(4) . ?
S1 O3 1.449(4) . ?
S1 O4 1.456(5) . ?
S1 C4 1.756(5) . ?
S2 O7 1.468(5) . ?
S2 O6 1.478(4) . ?
S2 O6 1.478(4) 3 ?
S2 C10 1.755(7) . ?
O1 C1 1.355(7) . ?
O1 H1A 0.8200 . ?
O4 Tb1 2.373(5) 1_554 ?
O5 C7 1.347(11) . ?
O5 H5B 0.8200 . ?
C1 C6 1.220(10) . ?
C1 C2 1.517(11) . ?
C2 C3 1.392(10) . ?
C2 H2A 0.9300 . ?
C3 C4 1.444(10) . ?
C3 H3B 0.9300 . ?
C4 C5 1.321(10) . ?
C5 C6 1.397(10) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8' 1.285(15) . ?
C7 C8' 1.285(15) 3 ?
C7 C8 1.494(15) 3 ?
C7 C8 1.494(15) . ?
C8 C9 1.466(17) . ?
C8 C8 1.67(2) 3 ?
C8 C8' 1.944(18) . ?
C8 H8A 0.9883 . ?
C8' C8' 1.24(2) 3 ?
C8' C9' 1.522(16) . ?
C8' C9' 1.970(16) 3 ?
C8' H8'A 0.9922 . ?
C9 C10 1.417(13) . ?
C9 C9 1.66(2) 3 ?
C9 C9' 1.841(17) . ?
C9 H9A 0.9699 . ?
C9' C10 1.196(13) . ?
C9' C9' 1.27(2) 3 ?
C9' C8' 1.970(16) 3 ?
C9' H9'A 1.0546 . ?
C10 C9' 1.196(13) 3 ?
C10 C9 1.417(13) 3 ?
O1W H1WB 0.8200 . ?
O1W H1WA 0.8550 . ?
O2W H2WB 0.8200 . ?
O2W H2WA 0.8559 . ?
O3W H3W1 1.0524 . ?
O4W H4W3 0.9584 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Tb1 O6 80.04(18) . 4_655 ?
O6 Tb1 O2 80.91(14) . . ?
O6 Tb1 O2 141.48(15) 4_655 . ?
O6 Tb1 O2 141.48(15) . 4_655 ?
O6 Tb1 O2 80.91(14) 4_655 4_655 ?
O2 Tb1 O2 94.0(2) . 4_655 ?
O6 Tb1 O4 123.30(17) . 4_656 ?
O6 Tb1 O4 71.90(17) 4_655 4_656 ?
O2 Tb1 O4 145.40(15) . 4_656 ?
O2 Tb1 O4 81.12(15) 4_655 4_656 ?
O6 Tb1 O4 71.90(17) . 1_556 ?
O6 Tb1 O4 123.30(17) 4_655 1_556 ?
O2 Tb1 O4 81.12(15) . 1_556 ?
O2 Tb1 O4 145.40(15) 4_655 1_556 ?
O4 Tb1 O4 83.9(2) 4_656 1_556 ?
O6 Tb1 O2W 72.78(14) . . ?
O6 Tb1 O2W 72.78(14) 4_655 . ?
O2 Tb1 O2W 69.70(13) . . ?
O2 Tb1 O2W 69.70(13) 4_655 . ?
O4 Tb1 O2W 136.96(12) 4_656 . ?
O4 Tb1 O2W 136.96(12) 1_556 . ?
O6 Tb1 O1W 137.95(10) . . ?
O6 Tb1 O1W 137.95(10) 4_655 . ?
O2 Tb1 O1W 74.84(14) . . ?
O2 Tb1 O1W 74.84(14) 4_655 . ?
O4 Tb1 O1W 70.81(17) 4_656 . ?
O4 Tb1 O1W 70.81(17) 1_556 . ?
O2W Tb1 O1W 126.90(19) . . ?
O2 S1 O3 109.9(3) . . ?
O2 S1 O4 110.8(3) . . ?
O3 S1 O4 114.9(4) . . ?
O2 S1 C4 106.2(3) . . ?
O3 S1 C4 108.8(2) . . ?
O4 S1 C4 105.9(3) . . ?
O7 S2 O6 112.7(2) . . ?
O7 S2 O6 112.7(2) . 3 ?
O6 S2 O6 110.2(3) . 3 ?
O7 S2 C10 107.7(3) . . ?
O6 S2 C10 106.6(2) . . ?
O6 S2 C10 106.6(2) 3 . ?
C1 O1 H1A 109.5 . . ?
S1 O2 Tb1 148.0(3) . . ?
S1 O4 Tb1 156.3(3) . 1_554 ?
C7 O5 H5B 109.5 . . ?
S2 O6 Tb1 158.0(3) . . ?
C6 C1 O1 122.2(6) . . ?
C6 C1 C2 117.2(6) . . ?
O1 C1 C2 120.3(6) . . ?
C3 C2 C1 120.2(7) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 115.2(6) . . ?
C2 C3 H3B 122.4 . . ?
C4 C3 H3B 122.4 . . ?
C5 C4 C3 121.6(5) . . ?
C5 C4 S1 123.2(6) . . ?
C3 C4 S1 115.1(6) . . ?
C4 C5 C6 120.2(7) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C1 C6 C5 125.2(7) . . ?
C1 C6 H6A 117.4 . . ?
C5 C6 H6A 117.4 . . ?
C8' C7 C8' 57.6(12) . 3 ?
C8' C7 O5 122.1(8) . . ?
C8' C7 O5 122.1(8) 3 . ?
C8' C7 C8 120.8(9) . 3 ?
C8' C7 C8 88.4(8) 3 3 ?
O5 C7 C8 117.0(7) . 3 ?
C8' C7 C8 88.4(8) . . ?
C8' C7 C8 120.8(9) 3 . ?
O5 C7 C8 117.0(7) . . ?
C8 C7 C8 68.1(10) 3 . ?
C9 C8 C7 118.2(10) . . ?
C9 C8 C8 89.7(6) . 3 ?
C7 C8 C8 55.9(5) . 3 ?
C9 C8 C8' 91.6(9) . . ?
C7 C8 C8' 41.4(6) . . ?
C8 C8 C8' 83.6(5) 3 . ?
C9 C8 H8A 102.4 . . ?
C7 C8 H8A 139.0 . . ?
C8 C8 H8A 134.9 3 . ?
C8' C8 H8A 138.1 . . ?
C8' C8' C7 61.2(6) 3 . ?
C8' C8' C9' 90.5(6) 3 . ?
C7 C8' C9' 117.7(11) . . ?
C8' C8' C8 96.4(5) 3 . ?
C7 C8' C8 50.2(6) . . ?
C9' C8' C8 84.5(8) . . ?
C8' C8' C9' 50.6(5) 3 3 ?
C7 C8' C9' 92.9(8) . 3 ?
C9' C8' C9' 40.0(8) . 3 ?
C8 C8' C9' 89.9(7) . 3 ?
C8' C8' H8'A 127.2 3 . ?
C7 C8' H8'A 130.3 . . ?
C9' C8' H8'A 111.4 . . ?
C8 C8' H8'A 131.7 . . ?
C9' C8' H8'A 132.0 3 . ?
C10 C9 C8 114.1(10) . . ?
C10 C9 C9 54.2(5) . 3 ?
C8 C9 C9 90.3(6) . 3 ?
C10 C9 C9' 40.5(5) . . ?
C8 C9 C9' 89.9(8) . . ?
C9 C9 C9' 83.9(5) 3 . ?
C10 C9 H9A 121.1 . . ?
C8 C9 H9A 122.1 . . ?
C9 C9 H9A 135.8 3 . ?
C9' C9 H9A 121.4 . . ?
C10 C9' C9' 58.1(6) . 3 ?
C10 C9' C8' 121.5(10) . . ?
C9' C9' C8' 89.5(6) 3 . ?
C10 C9' C9 50.3(6) . . ?
C9' C9' C9 96.1(5) 3 . ?
C8' C9' C9 93.9(8) . . ?
C10 C9' C8' 94.1(8) . 3 ?
C9' C9' C8' 50.6(5) 3 3 ?
C8' C9' C8' 38.9(8) . 3 ?
C9 C9' C8' 96.9(7) . 3 ?
C10 C9' H9'A 120.9 . . ?
C9' C9' H9'A 123.9 3 . ?
C8' C9' H9'A 117.6 . . ?
C9 C9' H9'A 126.7 . . ?
C8' C9' H9'A 135.0 3 . ?
C9' C10 C9' 63.9(12) . 3 ?
C9' C10 C9 127.1(9) . 3 ?
C9' C10 C9 89.2(8) 3 3 ?
C9' C10 C9 89.2(8) . . ?
C9' C10 C9 127.1(9) 3 . ?
C9 C10 C9 71.5(9) 3 . ?
C9' C10 S2 120.8(7) . . ?
C9' C10 S2 120.8(7) 3 . ?
C9 C10 S2 112.1(6) 3 . ?
C9 C10 S2 112.1(6) . . ?
Tb1 O1W H1WB 109.5 . . ?
Tb1 O1W H1WA 110.2 . . ?
H1WB O1W H1WA 109.7 . . ?
Tb1 O2W H2WB 109.5 . . ?
Tb1 O2W H2WA 109.0 . . ?
H2WB O2W H2WA 109.3 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.953
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.175

# Attachment 'Complex-2__B718590A_.CIF'

data_complex-2
_database_code_depnum_ccdc_archive 'CCDC 668721'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H23 Er O16 S3'
_chemical_formula_weight         758.80

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Imm2

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

_cell_length_a                   19.219(4)
_cell_length_b                   24.277(5)
_cell_length_c                   5.4250(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2531.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    CCD
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1500
_exptl_absorpt_coefficient_mu    3.641
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_correction_T_min  0.5935
_exptl_absorpt_correction_T_max  0.7353
_exptl_absorpt_process_details   
;
Absorption correction given as Gaussian
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(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  CCD
_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            6935
_diffrn_reflns_av_R_equivalents  0.1450
_diffrn_reflns_av_sigmaI/netI    0.2646
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2102
_reflns_number_gt                1014
_reflns_threshold_expression     >2sigma(I)

_publ_section_references         
;
Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97.
(1999) J. Appl. Cryst. 32, 115-119.

Farrugia, L. J. (1999) J. Appl. Cryst., 32, 837-838.

Otwinowski, Z. and Minor, W. (1997). Methods in Enzymology,
276, Macromolecular Crystallography, part A, 307-326, C. W. Carter,
Jr. and R. M. Sweets, Eds., Academic Press.

Sheldrick, G. M. (1998). SHELXTL/PC. Release 5.10. Siemens
Analytical X-ray Instruments, Inc., Madison, WI, USA.

Sluis, P. v.d. & Spek, A. L. (1990). SQUEEZE. Acta Cryst. A46, 194-201.

Spek, A. L. (1998) PLATON, A Multipurpose Crystallographic Tool, Utrecht
University, Utrecht, The Netherlands.

;

_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XL SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?

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

ISOR was applied to all non-hydrogen atoms to allow their Uij components
approximate to isotropic behavior.
;

_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^)+(0.0638P)^2^+1.2517P] 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     SHELXL
_refine_ls_extinction_coef       0.0093(5)
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(2)
_refine_ls_number_reflns         2102
_refine_ls_number_parameters     199
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.1942
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.1745
_refine_ls_wR_factor_gt          0.1362
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.007

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
Er1 Er 0.5000 0.12100(3) 0.6003(3) 0.03378(19) Uani 1 2 d SU . .
S1 S 0.39358(13) 0.17717(11) 0.1083(13) 0.0383(8) Uani 1 1 d U . .
S2 S 0.3927(2) 0.0000 0.7640(8) 0.0320(14) Uani 1 2 d SU . .
O1 O 0.0885(3) 0.1648(3) 0.059(2) 0.059(3) Uani 1 1 d U . .
H1A H 0.0744 0.1842 -0.0541 0.088 Uiso 1 1 calc R . .
O2 O 0.4170(5) 0.1497(4) 0.3353(18) 0.054(3) Uani 1 1 d U . .
O3 O 0.4140(3) 0.2346(2) 0.077(2) 0.037(2) Uani 1 1 d U . .
O4 O 0.4165(5) 0.1480(4) -0.1070(18) 0.047(3) Uani 1 1 d U . .
O5 O 0.0991(8) 0.0000 0.478(3) 0.076(4) Uani 1 2 d SU . .
H5B H 0.0787 -0.0218 0.5681 0.114 Uiso 0.50 1 calc PR . .
O6 O 0.4228(3) 0.0506(3) 0.6499(17) 0.040(2) Uani 1 1 d U . .
O7 O 0.3969(5) 0.0000 1.036(2) 0.036(3) Uani 1 2 d SU . .
C1 C 0.1581(5) 0.1688(4) 0.075(4) 0.038(3) Uani 1 1 d U . .
C2 C 0.1950(8) 0.1467(6) 0.285(3) 0.067(4) Uani 1 1 d U . .
H2A H 0.1701 0.1333 0.4187 0.081 Uiso 1 1 calc R . .
C3 C 0.2708(6) 0.1452(6) 0.289(2) 0.042(3) Uani 1 1 d U . .
H3B H 0.2960 0.1280 0.4132 0.051 Uiso 1 1 calc R . .
C4 C 0.3021(4) 0.1715(4) 0.092(5) 0.029(2) Uani 1 1 d U . .
C5 C 0.2690(7) 0.1966(6) -0.095(3) 0.046(3) Uani 1 1 d U . .
H5A H 0.2930 0.2148 -0.2197 0.055 Uiso 1 1 calc R . .
C6 C 0.1954(8) 0.1938(6) -0.091(3) 0.060(4) Uani 1 1 d U . .
H6A H 0.1717 0.2113 -0.2185 0.072 Uiso 1 1 calc R . .
C7 C 0.1708(8) 0.0000 0.536(3) 0.042(4) Uani 1 2 d SU . .
C8 C 0.2361(13) 0.0383(9) 0.410(4) 0.029(3) Uani 0.50 1 d PU . .
H8A H 0.2174 0.0626 0.2707 0.035 Uiso 0.50 1 d P . .
C8' C 0.1942(12) 0.0277(9) 0.756(4) 0.029(3) Uani 0.50 1 d PU . .
H8'A H 0.1594 0.0497 0.8449 0.035 Uiso 0.50 1 d P . .
C9 C 0.2856(11) 0.0310(8) 0.488(4) 0.019(4) Uani 0.50 1 d PU . .
H9A H 0.3180 0.0609 0.4564 0.023 Uiso 0.50 1 d P . .
C9' C 0.2630(11) 0.0233(9) 0.843(4) 0.022(4) Uani 0.50 1 d PU . .
H9'A H 0.2785 0.0497 0.9487 0.027 Uiso 0.50 1 d P . .
C10 C 0.3057(8) 0.0000 0.671(3) 0.031(4) Uani 1 2 d SU . .
O1W O 0.5000 0.2213(4) 0.641(2) 0.031(3) Uani 1 2 d SU . .
H1WB H 0.5346 0.2310 0.7182 0.037 Uiso 0.50 1 calc PR . .
H1WA H 0.5000 0.2361 0.4993 0.047 Uiso 1 2 d SR . .
O2W O 0.5000 0.0681(4) 0.2366(19) 0.037(3) Uani 1 2 d SU . .
H2WB H 0.5317 0.0455 0.2423 0.045 Uiso 0.50 1 calc PR . .
H2WA H 0.4612 0.0516 0.2227 0.045 Uiso 0.50 1 d PR . .
O3W O 0.0000 0.2101(5) 0.792(2) 0.045(3) Uani 1 2 d SU . .
H3W1 H 0.0312 0.2135 0.6431 0.054 Uiso 1 1 d . . .
O4W O 0.0000 0.1267(4) 0.4786(15) 0.014(2) Uani 1 2 d SU . .
H4W3 H -0.0312 0.1334 0.6206 0.021 Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Er1 0.0341(3) 0.0360(4) 0.0312(4) -0.0016(11) 0.000 0.000
S1 0.0397(15) 0.0382(15) 0.0368(16) -0.008(3) -0.001(4) 0.0102(13)
S2 0.024(2) 0.037(3) 0.035(3) 0.000 -0.004(2) 0.000
O1 0.043(4) 0.072(4) 0.061(5) 0.005(5) -0.001(4) 0.005(3)
O2 0.057(5) 0.059(5) 0.047(5) 0.013(4) -0.015(4) 0.004(4)
O3 0.034(3) 0.034(3) 0.042(4) 0.001(5) -0.001(5) 0.002(3)
O4 0.040(4) 0.056(5) 0.045(5) -0.006(4) 0.008(4) 0.007(4)
O5 0.074(6) 0.081(6) 0.073(6) 0.000 0.005(5) 0.000
O6 0.024(3) 0.046(4) 0.049(5) 0.008(4) -0.015(4) -0.004(3)
O7 0.034(5) 0.035(5) 0.040(6) 0.000 -0.004(4) 0.000
C1 0.030(4) 0.043(5) 0.043(5) 0.001(5) 0.002(5) 0.017(4)
C2 0.068(6) 0.070(6) 0.063(6) 0.003(5) 0.010(5) -0.006(5)
C3 0.032(5) 0.052(6) 0.044(6) 0.005(5) -0.002(5) 0.008(5)
C4 0.033(4) 0.032(4) 0.023(4) 0.007(6) 0.002(6) 0.003(4)
C5 0.044(6) 0.054(6) 0.040(6) -0.006(5) -0.001(5) 0.003(5)
C6 0.064(6) 0.056(6) 0.060(6) -0.010(5) -0.016(5) -0.003(5)
C7 0.039(6) 0.046(6) 0.040(7) 0.000 -0.007(5) 0.000
C8 0.030(5) 0.029(5) 0.027(5) 0.002(4) 0.011(4) 0.001(4)
C8' 0.030(5) 0.029(5) 0.027(5) 0.002(4) 0.011(4) 0.001(4)
C9 0.017(6) 0.018(6) 0.022(7) 0.000(5) -0.007(5) -0.005(5)
C9' 0.021(6) 0.021(7) 0.025(7) 0.002(5) -0.009(5) 0.008(5)
C10 0.030(6) 0.029(6) 0.033(7) 0.000 0.005(5) 0.000
O1W 0.037(4) 0.031(4) 0.025(5) -0.004(5) 0.000 0.000
O2W 0.035(5) 0.038(5) 0.038(5) 0.000(4) 0.000 0.000
O3W 0.038(5) 0.058(6) 0.039(5) 0.005(5) 0.000 0.000
O4W 0.004(4) 0.021(4) 0.016(4) 0.000(4) 0.000 0.000

_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
Er1 O2 2.257(9) 4_655 ?
Er1 O2 2.257(9) . ?
Er1 O6 2.279(7) 4_655 ?
Er1 O6 2.279(7) . ?
Er1 O4 2.350(9) 4_656 ?
Er1 O4 2.350(9) 1_556 ?
Er1 O2W 2.354(11) . ?
Er1 O1W 2.445(9) . ?
S1 O4 1.436(11) . ?
S1 O3 1.459(7) . ?
S1 O2 1.471(11) . ?
S1 C4 1.765(9) . ?
S2 O7 1.478(12) . ?
S2 O6 1.493(8) . ?
S2 O6 1.493(8) 3 ?
S2 C10 1.746(16) . ?
O1 C1 1.344(11) . ?
O1 H1A 0.8200 . ?
O4 Er1 2.350(9) 1_554 ?
O5 C7 1.41(2) . ?
O5 H5B 0.8200 . ?
C1 C6 1.30(2) . ?
C1 C2 1.45(2) . ?
C2 C3 1.457(19) . ?
C2 H2A 0.9300 . ?
C3 C4 1.38(2) . ?
C3 H3B 0.9300 . ?
C4 C5 1.34(2) . ?
C5 C6 1.42(2) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8' 1.44(3) . ?
C7 C8' 1.44(3) 3 ?
C7 C8 1.70(3) 3 ?
C7 C8 1.70(3) . ?
C8 C9 1.06(3) . ?
C8 C8 1.86(5) 3 ?
C8 C9 1.98(3) 3 ?
C8 H8A 1.0249 . ?
C8' C8' 1.35(4) 3 ?
C8' C9' 1.41(3) . ?
C8' C9' 1.87(3) 3 ?
C8' H8'A 0.9809 . ?
C9 C10 1.30(2) . ?
C9 C9 1.51(4) 3 ?
C9 C9' 1.98(3) . ?
C9 C8 1.98(3) 3 ?
C9 H9A 0.9724 . ?
C9' C9' 1.13(4) 3 ?
C9' C10 1.37(3) . ?
C9' C8' 1.87(3) 3 ?
C9' H9'A 0.9119 . ?
C10 C9 1.30(2) 3 ?
C10 C9' 1.37(3) 3 ?
O1W H1WB 0.8200 . ?
O1W H1WA 0.8500 . ?
O2W H2WB 0.8200 . ?
O2W H2WA 0.8499 . ?
O3W H3W1 1.0081 . ?
O4W H4W3 0.9895 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Er1 O2 89.9(5) 4_655 . ?
O2 Er1 O6 81.2(3) 4_655 4_655 ?
O2 Er1 O6 140.0(3) . 4_655 ?
O2 Er1 O6 140.0(3) 4_655 . ?
O2 Er1 O6 81.2(3) . . ?
O6 Er1 O6 81.3(3) 4_655 . ?
O2 Er1 O4 82.1(3) 4_655 4_656 ?
O2 Er1 O4 145.8(3) . 4_656 ?
O6 Er1 O4 71.6(3) 4_655 4_656 ?
O6 Er1 O4 125.0(3) . 4_656 ?
O2 Er1 O4 145.8(3) 4_655 1_556 ?
O2 Er1 O4 82.1(3) . 1_556 ?
O6 Er1 O4 125.0(3) 4_655 1_556 ?
O6 Er1 O4 71.6(3) . 1_556 ?
O4 Er1 O4 86.1(5) 4_656 1_556 ?
O2 Er1 O2W 68.6(3) 4_655 . ?
O2 Er1 O2W 68.6(3) . . ?
O6 Er1 O2W 72.0(3) 4_655 . ?
O6 Er1 O2W 72.0(3) . . ?
O4 Er1 O2W 135.9(2) 4_656 . ?
O4 Er1 O2W 135.9(2) 1_556 . ?
O2 Er1 O1W 75.6(3) 4_655 . ?
O2 Er1 O1W 75.6(3) . . ?
O6 Er1 O1W 137.37(19) 4_655 . ?
O6 Er1 O1W 137.37(19) . . ?
O4 Er1 O1W 70.2(3) 4_656 . ?
O4 Er1 O1W 70.2(3) 1_556 . ?
O2W Er1 O1W 128.3(4) . . ?
O4 S1 O3 107.1(7) . . ?
O4 S1 O2 111.3(5) . . ?
O3 S1 O2 116.8(7) . . ?
O4 S1 C4 103.1(9) . . ?
O3 S1 C4 109.6(4) . . ?
O2 S1 C4 108.2(9) . . ?
O7 S2 O6 113.1(4) . . ?
O7 S2 O6 113.1(4) . 3 ?
O6 S2 O6 110.9(7) . 3 ?
O7 S2 C10 110.1(7) . . ?
O6 S2 C10 104.5(4) . . ?
O6 S2 C10 104.5(4) 3 . ?
C1 O1 H1A 109.5 . . ?
S1 O2 Er1 152.8(6) . . ?
S1 O4 Er1 153.8(6) . 1_554 ?
C7 O5 H5B 109.5 . . ?
S2 O6 Er1 156.7(5) . . ?
C6 C1 O1 122.7(15) . . ?
C6 C1 C2 116.6(11) . . ?
O1 C1 C2 120.7(14) . . ?
C1 C2 C3 120.8(13) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C4 C3 C2 114.4(12) . . ?
C4 C3 H3B 122.8 . . ?
C2 C3 H3B 122.8 . . ?
C5 C4 C3 125.8(10) . . ?
C5 C4 S1 118.4(13) . . ?
C3 C4 S1 115.5(14) . . ?
C4 C5 C6 116.2(13) . . ?
C4 C5 H5A 121.9 . . ?
C6 C5 H5A 121.9 . . ?
C1 C6 C5 125.7(14) . . ?
C1 C6 H6A 117.2 . . ?
C5 C6 H6A 117.2 . . ?
O5 C7 C8' 119.2(15) . . ?
O5 C7 C8' 119.2(15) . 3 ?
C8' C7 C8' 55.6(18) . 3 ?
O5 C7 C8 128.9(13) . 3 ?
C8' C7 C8 110.9(16) . 3 ?
C8' C7 C8 81.3(13) 3 3 ?
O5 C7 C8 128.9(13) . . ?
C8' C7 C8 81.3(13) . . ?
C8' C7 C8 110.9(16) 3 . ?
C8 C7 C8 66.1(17) 3 . ?
C9 C8 C7 114(2) . . ?
C9 C8 C8 80.4(17) . 3 ?
C7 C8 C8 56.9(8) . 3 ?
C9 C8 C9 48.6(17) . 3 ?
C7 C8 C9 78.7(12) . 3 ?
C8 C8 C9 31.7(9) 3 3 ?
C9 C8 H8A 135.0 . . ?
C7 C8 H8A 110.6 . . ?
C8 C8 H8A 125.1 3 . ?
C9 C8 H8A 144.6 3 . ?
C8' C8' C9' 85.6(12) 3 . ?
C8' C8' C7 62.2(9) 3 . ?
C9' C8' C7 122(2) . . ?
C8' C8' C9' 48.5(9) 3 3 ?
C9' C8' C9' 37.1(15) . 3 ?
C7 C8' C9' 96.8(15) . 3 ?
C8' C8' H8'A 122.9 3 . ?
C9' C8' H8'A 121.3 . . ?
C7 C8' H8'A 116.5 . . ?
C9' C8' H8'A 136.0 3 . ?
C8 C9 C10 132(2) . . ?
C8 C9 C9 99.6(17) . 3 ?
C10 C9 C9 54.7(10) . 3 ?
C8 C9 C9' 102(2) . . ?
C10 C9 C9' 43.4(10) . . ?
C9 C9 C9' 84.6(9) 3 . ?
C8 C9 C8 68(2) . 3 ?
C10 C9 C8 79.2(13) . 3 ?
C9 C9 C8 31.7(9) 3 3 ?
C9' C9 C8 91.2(13) . 3 ?
C8 C9 H9A 112.4 . . ?
C10 C9 H9A 112.1 . . ?
C9 C9 H9A 138.3 3 . ?
C9' C9 H9A 112.6 . . ?
C8 C9 H9A 154.8 3 . ?
C9' C9' C10 65.5(9) 3 . ?
C9' C9' C8' 94.4(12) 3 . ?
C10 C9' C8' 111.7(19) . . ?
C9' C9' C8' 48.5(9) 3 3 ?
C10 C9' C8' 88.9(14) . 3 ?
C8' C9' C8' 45.8(16) . 3 ?
C9' C9' C9 95.4(8) 3 . ?
C10 C9' C9 40.9(10) . . ?
C8' C9' C9 82.9(16) . . ?
C8' C9' C9 88.6(13) 3 . ?
C9' C9' H9'A 134.7 3 . ?
C10 C9' H9'A 121.7 . . ?
C8' C9' H9'A 117.6 . . ?
C8' C9' H9'A 148.7 3 . ?
C9 C9' H9'A 118.3 . . ?
C9 C10 C9 70.7(19) 3 . ?
C9 C10 C9' 125.4(17) 3 . ?
C9 C10 C9' 95.7(14) . . ?
C9 C10 C9' 95.7(14) 3 3 ?
C9 C10 C9' 125.4(17) . 3 ?
C9' C10 C9' 48.9(19) . 3 ?
C9 C10 S2 120.4(13) 3 . ?
C9 C10 S2 120.4(13) . . ?
C9' C10 S2 112.2(13) . . ?
C9' C10 S2 112.2(13) 3 . ?
Er1 O1W H1WB 109.5 . . ?
Er1 O1W H1WA 109.8 . . ?
H1WB O1W H1WA 109.8 . . ?
Er1 O2W H2WB 109.5 . . ?
Er1 O2W H2WA 109.4 . . ?
H2WB O2W H2WA 109.8 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.428
_refine_diff_density_min         -1.541
_refine_diff_density_rms         0.245

# Attachment 'Complex-3__B718590A_.CIF'

data_complex-3
_database_code_depnum_ccdc_archive 'CCDC 668722'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H23 O16 S3 Yb'
_chemical_formula_weight         764.58

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'
S S 0.1246 0.1234 '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           Orthorhombic
_symmetry_space_group_name_H-M   Imm2

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

_cell_length_a                   19.244(4)
_cell_length_b                   24.149(5)
_cell_length_c                   5.4176(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2517.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    CCD
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1508
_exptl_absorpt_coefficient_mu    4.041
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_correction_T_min  0.4315
_exptl_absorpt_correction_T_max  0.6880
_exptl_absorpt_process_details   
;
Absorption correction given as Gaussian
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(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  CCD
_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            2209
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2209
_reflns_number_gt                1806
_reflns_threshold_expression     >2sigma(I)

_publ_section_references         
;
Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97.
(1999) J. Appl. Cryst. 32, 115-119.

Farrugia, L. J. (1999) J. Appl. Cryst., 32, 837-838.

Otwinowski, Z. and Minor, W. (1997). Methods in Enzymology,
276, Macromolecular Crystallography, part A, 307-326, C. W. Carter,
Jr. and R. M. Sweets, Eds., Academic Press.

Sheldrick, G. M. (1998). SHELXTL/PC. Release 5.10. Siemens
Analytical X-ray Instruments, Inc., Madison, WI, USA.

Sluis, P. v.d. & Spek, A. L. (1990). SQUEEZE. Acta Cryst. A46, 194-201.

Spek, A. L. (1998) PLATON, A Multipurpose Crystallographic Tool, Utrecht
University, Utrecht, The Netherlands.

;

_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XL SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?

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

ISOR was applied to all non-hydrogen atoms to allow their Uij components
approximate to isotropic behavior.
;

_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^)+(0.0638P)^2^+1.2517P] 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     SHELXL
_refine_ls_extinction_coef       0.0092(5)
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_number_reflns         2209
_refine_ls_number_parameters     205
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1408
_refine_ls_wR_factor_gt          0.1290
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.004

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 0.5000 0.121054(13) 0.59865(16) 0.02447(9) Uani 1 2 d SU . .
S1 S 0.39480(8) 0.17694(6) 0.1038(7) 0.0329(4) Uani 1 1 d U . .
S2 S 0.39302(13) 0.0000 0.7695(4) 0.0238(6) Uani 1 2 d SU . .
O1 O 0.0897(3) 0.1644(2) 0.0608(16) 0.0659(19) Uani 1 1 d U . .
H1A H 0.0764 0.1839 -0.0537 0.099 Uiso 1 1 calc R . .
O2 O 0.4178(4) 0.1496(2) 0.3363(13) 0.0556(19) Uani 1 1 d U . .
O3 O 0.4140(2) 0.23514(17) 0.0943(19) 0.0504(14) Uani 1 1 d U . .
O4 O 0.4163(3) 0.1479(3) -0.1105(13) 0.058(2) Uani 1 1 d U . .
O5 O 0.1012(6) 0.0000 0.491(2) 0.072(3) Uani 1 2 d SU . .
H5B H 0.0791 -0.0215 0.5785 0.108 Uiso 0.50 1 calc PR . .
O6 O 0.4233(2) 0.05014(19) 0.6569(11) 0.0450(18) Uani 1 1 d U . .
O7 O 0.3968(4) 0.0000 1.0492(14) 0.040(2) Uani 1 2 d SU . .
C1 C 0.1597(3) 0.1663(3) 0.075(2) 0.0373(18) Uani 1 1 d U . .
C2 C 0.1967(5) 0.1437(4) 0.2870(18) 0.050(2) Uani 1 1 d U . .
H2A H 0.1721 0.1280 0.4171 0.060 Uiso 1 1 calc R . .
C3 C 0.2700(5) 0.1456(3) 0.2950(15) 0.036(2) Uani 1 1 d U . .
H3B H 0.2946 0.1293 0.4237 0.043 Uiso 1 1 calc R . .
C4 C 0.3031(3) 0.1718(2) 0.110(2) 0.0246(14) Uani 1 1 d U . .
C5 C 0.2672(5) 0.1959(3) -0.0937(15) 0.040(2) Uani 1 1 d U . .
H5A H 0.2902 0.2129 -0.2241 0.048 Uiso 1 1 calc R . .
C6 C 0.1937(5) 0.1921(4) -0.0826(18) 0.051(2) Uani 1 1 d U . .
H6A H 0.1688 0.2105 -0.2043 0.061 Uiso 1 1 calc R . .
C7 C 0.1659(6) 0.0000 0.559(3) 0.058(3) Uani 1 2 d SU . .
C8 C 0.2180(9) 0.0329(6) 0.417(3) 0.039(4) Uani 0.50 1 d PU . .
H8A H 0.2174 0.0626 0.2707 0.047 Uiso 0.50 1 d P . .
C8' C 0.1845(8) 0.0254(6) 0.753(3) 0.029(3) Uani 0.50 1 d PU . .
H8'A H 0.1594 0.0497 0.8449 0.034 Uiso 0.50 1 d P . .
C9 C 0.2869(8) 0.0317(6) 0.481(3) 0.023(3) Uani 0.50 1 d PU . .
H9A H 0.3177 0.0611 0.4244 0.028 Uiso 0.50 1 d P . .
C9' C 0.2609(7) 0.0283(6) 0.824(3) 0.025(3) Uani 0.50 1 d PU . .
H9'A H 0.2785 0.0497 0.9487 0.030 Uiso 0.50 1 d P . .
C10 C 0.3059(6) 0.0000 0.6845(18) 0.029(3) Uani 1 2 d SU . .
O1W O 0.5000 0.2218(2) 0.6392(12) 0.0298(18) Uani 1 2 d SU . .
H1WB H 0.5346 0.2316 0.7161 0.036 Uiso 0.50 1 calc PR . .
H1WA H 0.5000 0.2366 0.4972 0.045 Uiso 1 2 d SR . .
O2W O 0.5000 0.0670(3) 0.2494(13) 0.0269(18) Uani 1 2 d SU . .
H2WB H 0.5319 0.0446 0.2571 0.032 Uiso 0.50 1 calc PR . .
H2WA H 0.4612 0.0505 0.2355 0.032 Uiso 0.50 1 d PR . .
O3W O 0.0000 0.2083(4) 0.7901(14) 0.041(2) Uani 1 2 d SU . .
H3W1 H 0.0312 0.2135 0.6431 0.049 Uiso 1 1 d . . .
O4W O 0.0000 0.1223(2) 0.4737(12) 0.0139(14) Uani 1 2 d SU . .
H4W3 H -0.0312 0.1334 0.6206 0.021 Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Yb1 0.02777(18) 0.02154(15) 0.02410(17) 0.0003(3) 0.000 0.000
S1 0.0334(8) 0.0274(7) 0.0377(8) -0.0069(16) 0.002(2) 0.0069(6)
S2 0.0196(13) 0.0261(11) 0.0257(13) 0.000 -0.0006(11) 0.000
O1 0.046(3) 0.070(3) 0.082(4) 0.009(4) -0.008(4) 0.002(3)
O2 0.059(4) 0.041(3) 0.067(4) 0.016(3) -0.018(3) 0.006(3)
O3 0.043(3) 0.031(2) 0.077(3) -0.009(4) 0.012(4) 0.0105(19)
O4 0.042(3) 0.067(4) 0.065(4) -0.019(3) 0.033(3) 0.008(3)
O5 0.057(5) 0.089(5) 0.069(5) 0.000 -0.012(4) 0.000
O6 0.028(2) 0.039(2) 0.067(4) 0.013(3) -0.004(3) -0.001(2)
O7 0.037(3) 0.042(3) 0.042(5) 0.000 -0.001(3) 0.000
C1 0.034(3) 0.036(3) 0.042(4) -0.003(4) -0.004(4) -0.001(3)
C2 0.064(5) 0.036(4) 0.049(4) -0.001(4) 0.011(4) -0.006(4)
C3 0.043(4) 0.035(3) 0.029(3) 0.008(3) -0.004(3) 0.006(3)
C4 0.032(3) 0.026(2) 0.016(3) -0.007(4) -0.005(4) 0.005(2)
C5 0.047(4) 0.045(4) 0.028(3) -0.004(3) 0.003(3) 0.001(3)
C6 0.055(4) 0.049(4) 0.049(4) -0.010(4) -0.026(4) 0.003(4)
C7 0.050(5) 0.063(5) 0.062(6) 0.000 -0.010(5) 0.000
C8 0.049(6) 0.031(5) 0.038(6) 0.003(5) -0.001(5) -0.005(5)
C8' 0.026(5) 0.032(5) 0.028(5) 0.003(4) 0.017(5) -0.004(4)
C9 0.021(5) 0.034(5) 0.016(5) -0.007(4) 0.007(4) 0.000(4)
C9' 0.020(5) 0.020(5) 0.036(6) 0.001(4) -0.006(5) 0.000(4)
C10 0.027(5) 0.034(4) 0.026(5) 0.000 -0.006(3) 0.000
O1W 0.039(3) 0.031(3) 0.019(4) -0.008(3) 0.000 0.000
O2W 0.006(3) 0.038(3) 0.036(3) 0.000(3) 0.000 0.000
O3W 0.036(4) 0.058(4) 0.030(3) 0.003(3) 0.000 0.000
O4W 0.013(3) 0.016(3) 0.013(3) 0.008(2) 0.000 0.000

_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 O2 2.235(7) 4_655 ?
Yb1 O2 2.235(7) . ?
Yb1 O6 2.283(5) . ?
Yb1 O6 2.283(5) 4_655 ?
Yb1 O2W 2.298(7) . ?
Yb1 O4 2.344(7) 4_656 ?
Yb1 O4 2.344(7) 1_556 ?
Yb1 O1W 2.443(6) . ?
Yb1 H2WA 2.7070 . ?
S1 O4 1.419(8) . ?
S1 O3 1.454(4) . ?
S1 O2 1.489(7) . ?
S1 C4 1.770(6) . ?
S2 O6 1.476(5) 3 ?
S2 O6 1.476(5) . ?
S2 O7 1.517(8) . ?
S2 C10 1.739(11) . ?
O1 C1 1.350(9) . ?
O1 H1A 0.8200 . ?
O4 Yb1 2.344(7) 1_554 ?
O5 C7 1.298(16) . ?
O5 H5B 0.8200 . ?
C1 C6 1.243(13) . ?
C1 C2 1.459(14) . ?
C2 C3 1.412(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.347(13) . ?
C3 H3B 0.9300 . ?
C4 C5 1.425(13) . ?
C5 C6 1.417(13) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8' 1.27(2) 3 ?
C7 C8' 1.27(2) . ?
C7 C8 1.49(2) . ?
C7 C8 1.49(2) 3 ?
C8 C9 1.37(2) . ?
C8 C8 1.59(3) 3 ?
C8 C8' 1.94(2) . ?
C8 C9 2.08(2) 3 ?
C8 H8A 1.0689 . ?
C8' C8' 1.23(3) 3 ?
C8' C9' 1.52(2) . ?
C8' C9' 2.00(2) 3 ?
C8' H8'A 0.9081 . ?
C9 C10 1.391(16) . ?
C9 C9 1.53(3) 3 ?
C9 C9' 1.93(2) . ?
C9 C8 2.08(2) 3 ?
C9 H9A 0.9735 . ?
C9' C10 1.335(17) . ?
C9' C9' 1.37(3) 3 ?
C9' C8' 2.00(2) 3 ?
C9' H9'A 0.9169 . ?
C10 C9' 1.335(17) 3 ?
C10 C9 1.391(16) 3 ?
O1W H1WB 0.8200 . ?
O1W H1WA 0.8484 . ?
O2W H2WB 0.8200 . ?
O2W H2WA 0.8498 . ?
O3W H3W1 1.0048 . ?
O4W H4W3 1.0317 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Yb1 O2 90.0(3) 4_655 . ?
O2 Yb1 O6 141.0(2) 4_655 . ?
O2 Yb1 O6 82.1(2) . . ?
O2 Yb1 O6 82.1(2) 4_655 4_655 ?
O2 Yb1 O6 141.0(2) . 4_655 ?
O6 Yb1 O6 80.6(2) . 4_655 ?
O2 Yb1 O2W 69.6(2) 4_655 . ?
O2 Yb1 O2W 69.6(2) . . ?
O6 Yb1 O2W 71.82(19) . . ?
O6 Yb1 O2W 71.82(19) 4_655 . ?
O2 Yb1 O4 81.7(2) 4_655 4_656 ?
O2 Yb1 O4 145.9(2) . 4_656 ?
O6 Yb1 O4 124.0(2) . 4_656 ?
O6 Yb1 O4 70.8(2) 4_655 4_656 ?
O2W Yb1 O4 135.27(18) . 4_656 ?
O2 Yb1 O4 145.9(2) 4_655 1_556 ?
O2 Yb1 O4 81.7(2) . 1_556 ?
O6 Yb1 O4 70.8(2) . 1_556 ?
O6 Yb1 O4 124.0(2) 4_655 1_556 ?
O2W Yb1 O4 135.27(18) . 1_556 ?
O4 Yb1 O4 86.8(3) 4_656 1_556 ?
O2 Yb1 O1W 75.52(19) 4_655 . ?
O2 Yb1 O1W 75.52(19) . . ?
O6 Yb1 O1W 137.28(13) . . ?
O6 Yb1 O1W 137.28(13) 4_655 . ?
O2W Yb1 O1W 129.7(2) . . ?
O4 Yb1 O1W 70.4(2) 4_656 . ?
O4 Yb1 O1W 70.4(2) 1_556 . ?
O2 Yb1 H2WA 85.8 4_655 . ?
O2 Yb1 H2WA 62.4 . . ?
O6 Yb1 H2WA 56.6 . . ?
O6 Yb1 H2WA 78.9 4_655 . ?
O2W Yb1 H2WA 17.2 . . ?
O4 Yb1 H2WA 148.4 4_656 . ?
O4 Yb1 H2WA 118.2 1_556 . ?
O1W Yb1 H2WA 133.8 . . ?
O4 S1 O3 112.0(5) . . ?
O4 S1 O2 112.7(4) . . ?
O3 S1 O2 112.5(5) . . ?
O4 S1 C4 105.8(5) . . ?
O3 S1 C4 108.8(3) . . ?
O2 S1 C4 104.5(5) . . ?
O6 S2 O6 110.3(4) 3 . ?
O6 S2 O7 113.2(3) 3 . ?
O6 S2 O7 113.2(3) . . ?
O6 S2 C10 105.7(3) 3 . ?
O6 S2 C10 105.7(3) . . ?
O7 S2 C10 108.1(4) . . ?
C1 O1 H1A 109.5 . . ?
S1 O2 Yb1 152.2(4) . . ?
S1 O4 Yb1 152.6(4) . 1_554 ?
C7 O5 H5B 109.5 . . ?
S2 O6 Yb1 158.1(4) . . ?
C6 C1 O1 120.3(9) . . ?
C6 C1 C2 118.1(8) . . ?
O1 C1 C2 121.3(9) . . ?
C3 C2 C1 120.0(8) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C4 C3 C2 117.7(8) . . ?
C4 C3 H3B 121.2 . . ?
C2 C3 H3B 121.2 . . ?
C3 C4 C5 122.7(7) . . ?
C3 C4 S1 121.2(7) . . ?
C5 C4 S1 116.2(7) . . ?
C4 C5 C6 115.1(8) . . ?
C4 C5 H5A 122.5 . . ?
C6 C5 H5A 122.5 . . ?
C1 C6 C5 126.0(9) . . ?
C1 C6 H6A 117.0 . . ?
C5 C6 H6A 117.0 . . ?
O5 C7 C8' 120.4(12) . 3 ?
O5 C7 C8' 120.4(12) . . ?
C8' C7 C8' 58.0(15) 3 . ?
O5 C7 C8 119.9(12) . . ?
C8' C7 C8 119.6(13) 3 . ?
C8' C7 C8 88.8(10) . . ?
O5 C7 C8 119.9(12) . 3 ?
C8' C7 C8 88.8(10) 3 3 ?
C8' C7 C8 119.6(13) . 3 ?
C8 C7 C8 64.2(14) . 3 ?
C9 C8 C7 120.6(14) . . ?
C9 C8 C8 88.8(9) . 3 ?
C7 C8 C8 57.9(7) . 3 ?
C9 C8 C8' 94.7(12) . . ?
C7 C8 C8' 40.8(8) . . ?
C8 C8 C8' 84.7(6) 3 . ?
C9 C8 C9 47.5(10) . 3 ?
C7 C8 C9 86.8(9) . 3 ?
C8 C8 C9 41.3(6) 3 3 ?
C8' C8 C9 89.2(9) . 3 ?
C9 C8 H8A 102.2 . . ?
C7 C8 H8A 137.1 . . ?
C8 C8 H8A 132.1 3 . ?
C8' C8 H8A 139.0 . . ?
C9 C8 H8A 129.4 3 . ?
C8' C8' C7 61.0(7) 3 . ?
C8' C8' C9' 92.6(8) 3 . ?
C7 C8' C9' 120.3(13) . . ?
C8' C8' C8 95.3(6) 3 . ?
C7 C8' C8 50.4(9) . . ?
C9' C8' C8 84.9(10) . . ?
C8' C8' C9' 49.5(6) 3 3 ?
C7 C8' C9' 93.0(10) . 3 ?
C9' C8' C9' 43.1(9) . 3 ?
C8 C8' C9' 89.7(9) . 3 ?
C8' C8' H8'A 130.1 3 . ?
C7 C8' H8'A 128.0 . . ?
C9' C8' H8'A 110.4 . . ?
C8 C8' H8'A 129.2 . . ?
C9' C8' H8'A 134.9 3 . ?
C8 C9 C10 117.7(13) . . ?
C8 C9 C9 91.2(9) . 3 ?
C10 C9 C9 56.6(6) . 3 ?
C8 C9 C9' 89.6(11) . . ?
C10 C9 C9' 43.9(7) . . ?
C9 C9 C9' 87.5(6) 3 . ?
C8 C9 C8 49.9(11) . 3 ?
C10 C9 C8 83.4(9) . 3 ?
C9 C9 C8 41.3(6) 3 3 ?
C9' C9 C8 87.9(9) . 3 ?
C8 C9 H9A 119.6 . . ?
C10 C9 H9A 119.5 . . ?
C9 C9 H9A 136.8 3 . ?
C9' C9 H9A 119.6 . . ?
C8 C9 H9A 152.0 3 . ?
C10 C9' C9' 59.2(6) . 3 ?
C10 C9' C8' 117.4(12) . . ?
C9' C9' C8' 87.4(8) 3 . ?
C10 C9' C9 46.3(7) . . ?
C9' C9' C9 92.5(6) 3 . ?
C8' C9' C9 90.6(10) . . ?
C10 C9' C8' 92.1(9) . 3 ?
C9' C9' C8' 49.5(6) 3 3 ?
C8' C9' C8' 37.9(10) . 3 ?
C9 C9' C8' 92.0(9) . 3 ?
C10 C9' H9'A 117.9 . . ?
C9' C9' H9'A 124.4 3 . ?
C8' C9' H9'A 124.6 . . ?
C9 C9' H9'A 126.3 . . ?
C8' C9' H9'A 141.2 3 . ?
C9' C10 C9' 61.5(13) . 3 ?
C9' C10 C9 89.8(9) . . ?
C9' C10 C9 124.1(12) 3 . ?
C9' C10 C9 124.1(12) . 3 ?
C9' C10 C9 89.8(9) 3 3 ?
C9 C10 C9 66.8(12) . 3 ?
C9' C10 S2 118.3(8) . . ?
C9' C10 S2 118.3(8) 3 . ?
C9 C10 S2 117.5(8) . . ?
C9 C10 S2 117.5(8) 3 . ?
Yb1 O1W H1WB 109.5 . . ?
Yb1 O1W H1WA 109.8 . . ?
H1WB O1W H1WA 109.8 . . ?
Yb1 O2W H2WB 109.5 . . ?
Yb1 O2W H2WA 109.8 . . ?
H2WB O2W H2WA 110.6 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.433
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.219