# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2007

data_global
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'

_journal_coden_Cambridge         0440

_publ_contact_author_name        'Glen Deacon, Brian Skelton'
_publ_contact_author_address     
;
Chemistry
Monash University
School of Chemistry
Monash University
Clayton
Victoria
3800
AUSTRALIA
;

_publ_contact_author_email       
'GLEN.DEACON@SCI.MONASH.EDU.AU, bws@crystal.uwa.edu.au'

_publ_section_title              
;
Structural versatility in hydrated rare earth(III)
1,2-benzenedisulfonates
;
loop_
_publ_author_name
G.B.Deacon
R.Harika
P.Junk
B.W.Skelton
A.H.White

data_rh97
_database_code_depnum_ccdc_archive 'CCDC 609830'

# 2. EXPERIMENTAL DATA
#---------------------

_chemical_formula_sum            'C24 H30 La2 O30 S8'
_chemical_formula_moiety         'C24 H16 La2 O24 S8, 4(H2 O), 2(H3 O)'
_chemical_formula_weight         1332.81
_chemical_melting_point          ?

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P_-1
_symmetry_space_group_name_Hall  -p_1

loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z

_cell_length_a                   9.750(2)
_cell_length_b                   10.216(2)
_cell_length_c                   11.647(2)
_cell_angle_alpha                64.72(3)
_cell_angle_beta                 84.92(3)
_cell_angle_gamma                76.29(3)
_cell_volume                     1019.0(4)
_cell_formula_units_Z            1

_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073

_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    123

_exptl_absorpt_coefficient_mu    2.584
_exptl_crystal_description       ?
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .16
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  .7822
_exptl_absorpt_correction_T_max  .82

_diffrn_reflns_number            13892
_reflns_number_total             4843
_reflns_Friedel_coverage         0
_reflns_number_gt                4174
_reflns_threshold_expression     'I > 2.00 sig(I )'

_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_full        28.24
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_decay_%        0

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .029
_refine_ls_wR_factor_ref         .033
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_number_reflns         4174
_refine_ls_number_parameters     317
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          .007
_refine_diff_density_min         -.841
_refine_diff_density_max         .86

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    xtal
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'

# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 12 .003296 .001587 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 15 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 15 .01062 .005981 'Int Tables Vol IV Tables 2.2B and 2.3.1'
S ? 0 4 .124573 .123413 'Int Tables Vol IV Tables 2.2B and 2.3.1'
La ? 0 1 -.287109 2.4523 'Int Tables Vol IV Tables 2.2B and 2.3.1'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 .741988(18) .97488(2) .038221(16) .01071(17) Uani ? ? 1.00000 ? ?
S11 .50305(8) .82398(9) .25805(7) .0124(7) Uani ? ? 1.00000 ? ?
O111 .4705(2) .6806(3) .3269(2) .019(2) Uani ? ? 1.00000 ? ?
O112 .4505(2) .9003(3) .1258(2) .017(2) Uani ? ? 1.00000 ? ?
O113 .6543(2) .8211(3) .2562(2) .016(2) Uani ? ? 1.00000 ? ?
S12 .41848(8) 1.20737(9) .12168(7) .0120(7) Uani ? ? 1.00000 ? ?
O121 .5668(2) 1.1482(3) .1054(2) .013(2) Uani ? ? 1.00000 ? ?
O122 .3949(2) 1.3560(3) .1162(2) .015(2) Uani ? ? 1.00000 ? ?
O123 .3238(2) 1.2036(3) .0334(2) .015(2) Uani ? ? 1.00000 ? ?
C11 .4180(3) .9362(4) .3369(3) .013(3) Uani ? ? 1.00000 ? ?
C12 .3788(3) 1.0913(4) .2814(3) .015(3) Uani ? ? 1.00000 ? ?
C13 .3116(3) 1.1661(4) .3541(3) .017(3) Uani ? ? 1.00000 ? ?
C14 .2867(3) 1.0874(4) .4818(3) .021(3) Uani ? ? 1.00000 ? ?
C15 .3275(3) .9356(5) .5381(3) .021(3) Uani ? ? 1.00000 ? ?
C16 .3908(3) .8589(4) .4652(3) .017(3) Uani ? ? 1.00000 ? ?
S21 1.09282(9) .69402(10) .16298(7) .0178(7) Uani ? ? 1.00000 ? ?
O211 1.1338(2) .5444(3) .1734(2) .017(2) Uani ? ? 1.00000 ? ?
O212 .9460(3) .7603(4) .1263(2) .045(3) Uani ? ? 1.00000 ? ?
O213 1.1882(4) .7840(4) .0821(2) .053(4) Uani ? ? 1.00000 ? ?
S22 1.00931(8) .98994(9) .24430(7) .0114(6) Uani ? ? 1.00000 ? ?
O221 .9993(3) 1.0796(3) .3123(2) .022(2) Uani ? ? 1.00000 ? ?
O222 .8734(3) 1.0015(3) .1958(3) .040(3) Uani ? ? 1.00000 ? ?
O223 1.1132(3) 1.0203(3) .1449(3) .044(3) Uani ? ? 1.00000 ? ?
C21 1.1098(3) .6806(4) .3198(3) .014(3) Uani ? ? 1.00000 ? ?
C22 1.0697(3) .8016(4) .3535(3) .012(3) Uani ? ? 1.00000 ? ?
C23 1.0808(3) .7766(4) .4796(3) .015(3) Uani ? ? 1.00000 ? ?
C24 1.1336(3) .6334(4) .5712(3) .019(3) Uani ? ? 1.00000 ? ?
C25 1.1757(4) .5168(4) .5381(3) .021(3) Uani ? ? 1.00000 ? ?
C26 1.1630(3) .5407(4) .4118(3) .019(3) Uani ? ? 1.00000 ? ?
O1 .9925(3) .3705(4) .1281(3) .024(3) Uani ? ? 1.00000 ? ?
O2 .7383(3) .4216(3) .0890(3) .026(3) Uani ? ? 1.00000 ? ?
O3 .5512(3) .4480(3) .2487(3) .026(3) Uani ? ? 1.00000 ? ?
H13 .28300 1.27130 .31570 .02000 Uiso ? ? 1.00000 ? ?
H14 .24170 1.13920 .53090 .02400 Uiso ? ? 1.00000 ? ?
H15 .31200 .88270 .62580 .02600 Uiso ? ? 1.00000 ? ?
H16 .41610 .75360 .50350 .02100 Uiso ? ? 1.00000 ? ?
H23 1.05230 .85670 .50370 .01900 Uiso ? ? 1.00000 ? ?
H24 1.14040 .61730 .65700 .02300 Uiso ? ? 1.00000 ? ?
H25 1.21300 .41980 .60080 .02500 Uiso ? ? 1.00000 ? ?
H26 1.19180 .45970 .38870 .02300 Uiso ? ? 1.00000 ? ?
H1A 1.036(5) .420(6) .143(5) .055(16) Uiso ? ? 1.00000 ? ?
H1B 1.022(4) .284(6) .177(4) .038(14) Uiso ? ? 1.00000 ? ?
H2A .841(6) .406(6) .107(4) .074(18) Uiso ? ? 1.00000 ? ?
H2B .703(4) .492(6) .012(4) .042(13) Uiso ? ? 1.00000 ? ?
H2C .691(4) .428(5) .143(4) .027(13) Uiso ? ? 1.00000 ? ?
H3A .518(5) .515(6) .266(4) .043(15) Uiso ? ? 1.00000 ? ?
H3B .472(4) .442(5) .218(4) .038(12) Uiso ? ? 1.00000 ? ?

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
La1 .01105(10) .01158(11) .00910(10) -.00128(7) -.00079(6) -.00442(8)
S11 .0109(4) .0136(4) .0110(4) -.0018(3) -.0002(3) -.0039(3)
O111 .0213(12) .0156(14) .0207(12) -.0067(10) .0025(10) -.0065(11)
O112 .0209(12) .0171(14) .0118(11) .0050(10) -.0044(9) -.0081(10)
O113 .0088(11) .0170(14) .0173(12) -.0005(9) .0004(9) -.0037(10)
S12 .0100(4) .0136(4) .0138(4) -.0016(3) -.0011(3) -.0073(3)
O121 .0097(11) .0152(13) .0167(11) -.0033(9) .0017(9) -.0079(10)
O122 .0154(11) .0132(13) .0185(12) -.0016(9) -.0029(9) -.0087(10)
O123 .0130(11) .0178(14) .0167(12) -.0001(10) -.0034(9) -.0101(10)
C11 .0087(15) .020(2) .0129(15) -.0048(13) -.0002(12) -.0083(14)
C12 .0093(15) .024(2) .0155(16) -.0064(13) .0011(12) -.0104(15)
C13 .0088(15) .022(2) .0217(18) -.0026(14) -.0011(13) -.0115(15)
C14 .0126(16) .033(2) .0236(18) -.0052(15) .0016(14) -.0192(17)
C15 .0158(17) .040(3) .0138(17) -.0116(16) .0033(13) -.0134(17)
C16 .0155(16) .023(2) .0151(16) -.0087(14) .0004(13) -.0069(15)
S21 .0310(5) .0104(4) .0105(4) -.0006(4) -.0005(3) -.0049(3)
O211 .0181(12) .0134(13) .0202(12) -.0004(10) -.0023(9) -.0101(10)
O212 .0484(18) .051(2) .0299(15) .0382(15) -.0278(13) -.0315(15)
O213 .124(3) .044(2) .0168(14) -.062(2) .0301(16) -.0193(14)
S22 .0131(4) .0119(4) .0095(4) -.0018(3) .0001(3) -.0053(3)
O221 .0369(15) .0162(14) .0164(12) -.0010(11) -.0068(10) -.0101(11)
O222 .0387(16) .0143(15) .063(2) -.0006(12) -.0397(15) -.0074(14)
O223 .058(2) .0161(16) .0340(16) .0046(14) .0337(14) -.0001(13)
C21 .0141(16) .0159(18) .0094(15) -.0036(13) .0009(12) -.0038(13)
C22 .0091(15) .0156(18) .0102(15) -.0036(13) .0017(12) -.0057(13)
C23 .0134(16) .021(2) .0136(16) -.0069(14) .0012(12) -.0073(14)
C24 .0159(17) .027(2) .0124(16) -.0060(15) .0007(13) -.0059(15)
C25 .0206(18) .017(2) .0160(17) .0003(15) -.0019(14) .0003(15)
C26 .0211(18) .016(2) .0178(17) -.0019(14) .0019(14) -.0058(15)
O1 .0280(15) .0164(16) .0298(15) -.0054(12) -.0060(12) -.0100(13)
O2 .0276(16) .0252(16) .0196(15) -.0014(12) -.0037(13) -.0068(13)
O3 .0295(16) .0263(17) .0291(15) -.0073(13) -.0025(12) -.0163(13)

# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
La1 O121 . . 2.486(2) ?
La1 O212 . . 2.488(3) ?
La1 O222 . . 2.468(4) ?
La1 O112 . '2 675' 2.494(2) ?
La1 O213 . '2 775' 2.485(4) ?
La1 O223 . '2 775' 2.440(3) ?
S11 O111 . . 1.436(3) ?
S11 O112 . . 1.472(2) ?
S11 O113 . . 1.466(2) ?
S11 C11 . . 1.778(4) ?
S12 O121 . . 1.459(2) ?
S12 O122 . . 1.455(3) ?
S12 O123 . . 1.460(3) ?
S12 C12 . . 1.795(3) ?
C11 C12 . . 1.398(5) ?
C11 C16 . . 1.396(4) ?
C12 C13 . . 1.396(6) ?
C13 C14 . . 1.388(4) ?
C13 H13 . . .950 ?
C14 C15 . . 1.370(6) ?
C14 H14 . . .950 ?
C15 C16 . . 1.400(6) ?
C15 H15 . . .948 ?
C16 H16 . . .950 ?
S21 O211 . . 1.439(3) ?
S21 O212 . . 1.447(3) ?
S21 O213 . . 1.451(4) ?
S21 C21 . . 1.792(4) ?
S22 O221 . . 1.428(3) ?
S22 O222 . . 1.446(3) ?
S22 O223 . . 1.448(3) ?
S22 C22 . . 1.781(3) ?
C21 C22 . . 1.412(6) ?
C21 C26 . . 1.378(4) ?
C22 C23 . . 1.390(5) ?
C23 C24 . . 1.396(4) ?
C23 H23 . . .948 ?
C24 C25 . . 1.367(6) ?
C24 H24 . . .947 ?
C25 C26 . . 1.396(5) ?
C25 H25 . . .951 ?
C26 H26 . . .951 ?
O1 H1A . . .82(7) ?
O1 H1B . . .82(4) ?
O1 H2A . . 1.45(6) ?
O2 H2A . . 1.00(6) ?
O2 H2B . . .91(4) ?
O2 H2C . . .77(4) ?
O3 H3A . . .79(6) ?
O3 H3B . . .91(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O121 La1 O212 . . . 139.89(9) ?
O121 La1 O222 . . . 76.35(9) ?
O121 La1 O112 . . '2 675' 73.07(8) ?
O121 La1 O213 . . '2 775' 76.76(10) ?
O121 La1 O223 . . '2 775' 139.27(8) ?
O212 La1 O222 . . . 69.63(11) ?
O212 La1 O112 . . '2 675' 144.84(11) ?
O212 La1 O213 . . '2 775' 113.56(11) ?
O212 La1 O223 . . '2 775' 74.98(9) ?
O222 La1 O112 . . '2 675' 145.00(10) ?
O222 La1 O213 . . '2 775' 76.01(10) ?
O222 La1 O223 . . '2 775' 111.52(11) ?
O112 La1 O213 '2 675' . '2 775' 80.75(10) ?
O112 La1 O223 '2 675' . '2 775' 82.36(9) ?
O213 La1 O223 '2 775' . '2 775' 67.45(11) ?
O111 S11 O112 . . . 113.91(17) ?
O111 S11 O113 . . . 113.60(13) ?
O111 S11 C11 . . . 106.99(15) ?
O112 S11 O113 . . . 107.73(13) ?
O112 S11 C11 . . . 106.98(14) ?
O113 S11 C11 . . . 107.23(18) ?
S11 O112 La1 . . '2 675' 152.81(13) ?
O121 S12 O122 . . . 112.01(15) ?
O121 S12 O123 . . . 113.39(16) ?
O121 S12 C12 . . . 105.21(13) ?
O122 S12 O123 . . . 110.70(14) ?
O122 S12 C12 . . . 105.62(17) ?
O123 S12 C12 . . . 109.45(16) ?
La1 O121 S12 . . . 147.37(18) ?
S11 C11 C12 . . . 125.5(2) ?
S11 C11 C16 . . . 115.3(3) ?
C12 C11 C16 . . . 119.1(4) ?
S12 C12 C11 . . . 124.6(3) ?
S12 C12 C13 . . . 115.5(3) ?
C11 C12 C13 . . . 119.7(3) ?
C12 C13 C14 . . . 120.3(3) ?
C12 C13 H13 . . . 119.6 ?
C14 C13 H13 . . . 120.1 ?
C13 C14 C15 . . . 120.5(4) ?
C13 C14 H14 . . . 119.8 ?
C15 C14 H14 . . . 119.7 ?
C14 C15 C16 . . . 119.7(3) ?
C14 C15 H15 . . . 120.1 ?
C16 C15 H15 . . . 120.2 ?
C11 C16 C15 . . . 120.5(3) ?
C11 C16 H16 . . . 119.7 ?
C15 C16 H16 . . . 119.8 ?
O211 S21 O212 . . . 112.4(2) ?
O211 S21 O213 . . . 111.26(18) ?
O211 S21 C21 . . . 105.96(15) ?
O212 S21 O213 . . . 113.13(17) ?
O212 S21 C21 . . . 106.18(17) ?
O213 S21 C21 . . . 107.4(2) ?
La1 O212 S21 . . . 153.3(2) ?
S21 O213 La1 . . '2 775' 152.4(2) ?
O221 S22 O222 . . . 111.89(18) ?
O221 S22 O223 . . . 112.3(2) ?
O221 S22 C22 . . . 107.47(16) ?
O222 S22 O223 . . . 111.56(18) ?
O222 S22 C22 . . . 107.04(17) ?
O223 S22 C22 . . . 106.17(15) ?
La1 O222 S22 . . . 147.3(2) ?
S22 O223 La1 . . '2 775' 163.4(2) ?
S21 C21 C22 . . . 124.4(2) ?
S21 C21 C26 . . . 116.2(3) ?
C22 C21 C26 . . . 119.4(3) ?
S22 C22 C21 . . . 124.8(2) ?
S22 C22 C23 . . . 115.9(3) ?
C21 C22 C23 . . . 119.3(3) ?
C22 C23 C24 . . . 120.0(4) ?
C22 C23 H23 . . . 120.1 ?
C24 C23 H23 . . . 120.0 ?
C23 C24 C25 . . . 120.7(3) ?
C23 C24 H24 . . . 119.4 ?
C25 C24 H24 . . . 119.8 ?
C24 C25 C26 . . . 119.6(3) ?
C24 C25 H25 . . . 120.2 ?
C26 C25 H25 . . . 120.2 ?
C21 C26 C25 . . . 120.9(4) ?
C21 C26 H26 . . . 119.4 ?
C25 C26 H26 . . . 119.7 ?
H1A O1 H1B . . . 107(5) ?
H1A O1 H2A . . . 125(4) ?
H1B O1 H2A . . . 113(4) ?
H2A O2 H2B . . . 118(4) ?
H2A O2 H2C . . . 113(5) ?
H2B O2 H2C . . . 111(4) ?
H3A O3 H3B . . . 97(5) ?
O1 H2A O2 . . . 173(7) ?

_exptl_crystal_F_000             328

_reflns_limit_h_min              0
_reflns_limit_h_max              12
_reflns_limit_k_min              -12
_reflns_limit_k_max              13
_reflns_limit_l_min              -15
_reflns_limit_l_max              15
_reflns_number_observed          ?
_reflns_d_resolution_high        .751
_reflns_d_resolution_low         9.453

_diffrn_reflns_av_sigmaI/netI    .052
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      123
_diffrn_radiation_source         'fine-focus sealed tu'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       ?

_refine_ls_extinction_expression ?
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .038
_refine_ls_wR_factor_all         .035
_refine_ls_goodness_of_fit_all   1.013
_refine_ls_shift/su_mean         .001

#===END
# Attachment 'rh215m.cif'

########################################
# #
# CIF generated by the Xtal System #
# #
########################################

#=======================================================================
# Data block for single structure (one for each study in the paper)
#=======================================================================

data_rh215m
_database_code_depnum_ccdc_archive 'CCDC 609831'

# 2. EXPERIMENTAL DATA
#---------------------

_chemical_formula_sum            'C18 H44 Ho2 O34 S6'
_chemical_formula_moiety         '2(C6 H16 Ho O12 S2), C6 H4 O6 S2,4(H2 O)'
_chemical_formula_weight         1326.77
_chemical_melting_point          ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P_1_21/m_1
_symmetry_space_group_name_Hall  -p_2yb

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

_cell_length_a                   7.6971(15)
_cell_length_b                   34.283(7)
_cell_length_c                   8.5201(17)
_cell_angle_alpha                90.00000
_cell_angle_beta                 111.43(3)
_cell_angle_gamma                90.00000
_cell_volume                     2092.8(8)
_cell_formula_units_Z            2

_exptl_crystal_density_diffrn    2.105
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073

_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    123

_exptl_absorpt_coefficient_mu    4.16
_exptl_crystal_description       ?
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .3
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            ?

_diffrn_measurement_device_type  
;
Enraf Nonius CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
?
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_diffrn_reflns_number            15611
_reflns_number_total             5007
_reflns_Friedel_coverage         0
_reflns_number_gt                4492
_reflns_threshold_expression     'F > 4.00 sig(F )'

_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_max .98
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  .023
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_standards_number         0
_diffrn_standards_decay_%        0

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .023
_refine_ls_wR_factor_ref         .035
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_number_reflns         4492
_refine_ls_number_parameters     286
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/(sig^2(F) + .0005F^2)
;
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          .002
_refine_diff_density_min         -1.148
_refine_diff_density_max         1.298

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .00000
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?

# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    xtal
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'

# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 36 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 88 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 68 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
S ? 0 12 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ho ? 0 4 -.666 4.678 'Int Tables Vol IV Tables 2.2B and 2.3.1'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho .664550(16) .116758(4) .450335(16) .00821(8) Uani ? ? 1.00000 ? ?
C11 .2444(4) .05492(9) .0530(4) .0135(12) Uani ? ? 1.00000 ? ?
S11 .23106(10) .10689(2) .05526(9) .0117(3) Uani ? ? 1.00000 ? ?
O111 .3887(3) .11981(5) .2026(3) .0135(10) Uani ? ? 1.00000 ? ?
O112 .2456(3) .12000(6) -.1026(3) .0177(11) Uani ? ? 1.00000 ? ?
O113 .0515(3) .11787(5) .0639(3) .0162(10) Uani ? ? 1.00000 ? ?
C12 .2668(4) .03092(8) .1925(4) .0131(12) Uani ? ? 1.00000 ? ?
S12 .28909(9) .04798(2) .39801(9) .0103(3) Uani ? ? 1.00000 ? ?
O121 .4756(3) .06569(6) .4671(3) .0126(9) Uani ? ? 1.00000 ? ?
O122 .2757(3) .01411(6) .4952(3) .0166(9) Uani ? ? 1.00000 ? ?
O123 .1414(3) .07621(6) .3778(3) .0161(9) Uani ? ? 1.00000 ? ?
C13 .2807(4) -.00918(9) .1773(4) .0166(13) Uani ? ? 1.00000 ? ?
C14 .2690(5) -.02556(9) .0239(4) .0220(15) Uani ? ? 1.00000 ? ?
C15 .2452(5) -.00206(10) -.1141(4) .0235(15) Uani ? ? 1.00000 ? ?
C16 .2341(4) .03816(10) -.0991(4) .0193(14) Uani ? ? 1.00000 ? ?
C21 .9862(6) .25000 -.0387(5) .0150(18) Uani ? ? 1.00000 ? ?
S21 .87839(13) .25000 .11642(13) .0127(4) Uani ? ? 1.00000 ? ?
O211 .7692(3) .21448(7) .0938(3) .0229(11) Uani ? ? 1.00000 ? ?
O212 1.0345(4) .25000 .2803(4) .0162(13) Uani ? ? 1.00000 ? ?
C22 .8902(5) .25000 -.2147(6) .0146(18) Uani ? ? 1.00000 ? ?
S22 .64302(13) .25000 -.31719(13) .0106(4) Uani ? ? 1.00000 ? ?
O221 .5751(3) .21452(6) -.2649(3) .0158(9) Uani ? ? 1.00000 ? ?
O222 .6052(4) .25000 -.4984(4) .0145(13) Uani ? ? 1.00000 ? ?
C23 .9913(6) .25000 -.3194(6) .024(2) Uani ? ? 1.00000 ? ?
C24 1.1853(7) .25000 -.2536(7) .037(3) Uani ? ? 1.00000 ? ?
C25 1.2791(7) .25000 -.0822(7) .037(3) Uani ? ? 1.00000 ? ?
C26 1.1794(6) .25000 .0250(6) .025(2) Uani ? ? 1.00000 ? ?
O01 .6642(3) .18119(6) .3462(3) .0162(9) Uani ? ? 1.00000 ? ?
O02 .7704(3) .10843(6) .2281(3) .0147(9) Uani ? ? 1.00000 ? ?
O03 .8579(3) .06020(6) .5110(3) .0148(9) Uani ? ? 1.00000 ? ?
O04 .4617(3) .15209(6) .5387(3) .0139(9) Uani ? ? 1.00000 ? ?
O05 .7538(3) .11128(6) .7440(3) .0181(10) Uani ? ? 1.00000 ? ?
O06 .9731(3) .13994(6) .5733(3) .0163(9) Uani ? ? 1.00000 ? ?
O07 .1135(3) .17080(6) .3473(3) .0169(9) Uani ? ? 1.00000 ? ?
O08 .5947(3) .14633(6) .9388(3) .0153(9) Uani ? ? 1.00000 ? ?
H13 .29662 -.02584 .27166 .02100 Uiso ? ? 1.00000 ? ?
H14 .27719 -.05371 .01362 .02800 Uiso ? ? 1.00000 ? ?
H15 .23784 -.01377 -.21908 .02800 Uiso ? ? 1.00000 ? ?
H16 .21813 .05471 -.19552 .02400 Uiso ? ? 1.00000 ? ?
H23 .92404 .25000 -.44071 .03200 Uiso ? ? 1.00000 ? ?
H24 1.24930 .25000 -.33216 .04400 Uiso ? ? 1.00000 ? ?
H25 1.41361 .25000 -.03824 .05000 Uiso ? ? 1.00000 ? ?
H26 1.24643 .25000 .14463 .03600 Uiso ? ? 1.00000 ? ?
H01a .70656 .19004 .26441 .02400 Uiso ? ? 1.00000 ? ?
H01b .63073 .20251 .39532 .02400 Uiso ? ? 1.00000 ? ?
H02a .70706 .12105 .12669 .02300 Uiso ? ? 1.00000 ? ?
H02b .88113 .09864 .22463 .02300 Uiso ? ? 1.00000 ? ?
H03a .95090 .05635 .46775 .02200 Uiso ? ? 1.00000 ? ?
H03b .81907 .03494 .51843 .02200 Uiso ? ? 1.00000 ? ?
H04a .35070 .16069 .45785 .02100 Uiso ? ? 1.00000 ? ?
H04b .50419 .17337 .60939 .02100 Uiso ? ? 1.00000 ? ?
H05a .86640 .10932 .83401 .02700 Uiso ? ? 1.00000 ? ?
H05b .67724 .12174 .79539 .02700 Uiso ? ? 1.00000 ? ?
H06a 1.02979 .14813 .49974 .02400 Uiso ? ? 1.00000 ? ?
H06b 1.07366 .13603 .67340 .02400 Uiso ? ? 1.00000 ? ?
H07a .07238 .15719 .24611 .02500 Uiso ? ? 1.00000 ? ?
H07b .08233 .19675 .32186 .02500 Uiso ? ? 1.00000 ? ?
H08a .46562 .14400 .89504 .02300 Uiso ? ? 1.00000 ? ?
H08b .61435 .17295 .93930 .02300 Uiso ? ? 1.00000 ? ?

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ho .00691(9) .00822(9) .00908(9) -.00004(4) .00242(6) -.00008(5)
C11 .0118(13) .0143(15) .0124(14) -.0019(11) .0019(11) -.0036(12)
S11 .0088(3) .0127(3) .0116(4) -.0005(3) .0015(3) .0015(3)
O111 .0104(10) .0143(11) .0138(11) -.0029(7) .0020(9) .0008(8)
O112 .0156(11) .0222(13) .0123(12) -.0009(8) .0016(9) .0039(9)
O113 .0092(10) .0189(12) .0198(13) .0019(8) .0043(9) .0007(9)
C12 .0114(12) .0133(14) .0138(15) -.0009(11) .0037(11) -.0022(12)
S12 .0095(3) .0099(3) .0120(3) -.0011(2) .0046(3) -.0005(3)
O121 .0101(9) .0135(10) .0133(11) -.0025(8) .0032(8) -.0004(8)
O122 .0202(11) .0117(11) .0190(11) -.0050(9) .0085(9) .0006(9)
O123 .0134(10) .0196(11) .0156(11) .0029(8) .0056(8) -.0013(10)
C13 .0177(15) .0145(15) .0186(16) -.0011(12) .0078(13) .0003(13)
C14 .0303(17) .0136(16) .0220(17) -.0029(14) .0096(14) -.0048(14)
C15 .0312(18) .0240(18) .0172(17) -.0033(14) .0109(14) -.0064(14)
C16 .0212(15) .0242(17) .0119(15) -.0030(13) .0052(12) -.0002(13)
C21 .016(2) .016(2) .015(2) .00000 .0070(17) .00000
S21 .0115(4) .0146(5) .0116(5) .00000 .0037(4) .00000
O211 .0258(12) .0286(13) .0157(12) -.0122(10) .0092(10) -.0032(10)
O212 .0160(14) .0154(15) .0136(15) .00000 .0014(12) .00000
C22 .0119(18) .011(2) .022(2) .00000 .0076(17) .00000
S22 .0112(4) .0090(5) .0119(5) .00000 .0045(4) .00000
O221 .0164(10) .0133(10) .0172(11) -.0049(8) .0056(9) .0018(9)
O222 .0167(14) .0140(15) .0130(15) .00000 .0058(12) .00000
C23 .019(2) .035(3) .024(3) .00000 .014(2) .00000
C24 .015(2) .068(4) .033(3) .00000 .016(2) .00000
C25 .012(2) .070(4) .029(3) .00000 .008(2) .00000
C26 .017(2) .035(3) .021(3) .00000 .0047(19) .00000
O01 .0226(11) .0105(10) .0190(11) .0003(8) .0120(9) .0021(9)
O02 .0117(10) .0195(11) .0130(11) .0034(8) .0045(9) -.0000(9)
O03 .0134(10) .0096(10) .0236(12) .0014(8) .0094(9) .0019(9)
O04 .0108(9) .0145(10) .0148(11) .0026(8) .0028(8) -.0019(9)
O05 .0126(10) .0296(13) .0105(11) .0046(9) .0023(9) -.0007(9)
O06 .0122(10) .0189(11) .0137(11) -.0051(8) -.0001(8) .0030(9)
O07 .0158(10) .0127(11) .0209(12) .0025(8) .0050(9) .0026(9)
O08 .0148(10) .0148(11) .0156(11) -.0009(8) .0046(8) -.0005(9)

# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ho O111 . . 2.388(2) ?
Ho O121 . . 2.314(2) ?
Ho O01 . . 2.380(2) ?
Ho O02 . . 2.336(3) ?
Ho O03 . . 2.383(2) ?
Ho O04 . . 2.309(2) ?
Ho O05 . . 2.347(2) ?
Ho O06 . . 2.356(2) ?
C11 S11 . . 1.785(3) ?
C11 C12 . . 1.404(4) ?
C11 C16 . . 1.393(5) ?
S11 O111 . . 1.460(2) ?
S11 O112 . . 1.461(3) ?
S11 O113 . . 1.460(3) ?
C12 S12 . . 1.794(3) ?
C12 C13 . . 1.389(4) ?
S12 O121 . . 1.469(2) ?
S12 O122 . . 1.452(2) ?
S12 O123 . . 1.454(2) ?
C13 C14 . . 1.395(5) ?
C13 H13 . . .957 ?
C14 C15 . . 1.381(5) ?
C14 H14 . . .973 ?
C15 C16 . . 1.390(5) ?
C15 H15 . . .963 ?
C16 H16 . . .969 ?
C21 S21 . . 1.800(5) ?
C21 C22 . . 1.408(6) ?
C21 C26 . . 1.384(6) ?
S21 O211 . . 1.452(2) ?
S21 O212 . . 1.472(3) ?
S21 O211 . 4 1.452(2) ?
C22 S22 . . 1.780(4) ?
C22 C23 . . 1.382(8) ?
S22 O221 . . 1.457(2) ?
S22 O222 . . 1.463(3) ?
S22 O221 . 4 1.457(2) ?
C23 C24 . . 1.390(7) ?
C23 H23 . . .972 ?
C24 C25 . . 1.372(7) ?
C24 H24 . . .966 ?
C25 C26 . . 1.392(9) ?
C25 H25 . . .964 ?
C26 H26 . . .960 ?
O01 H01a . . .922 ?
O01 H01b . . .924 ?
O02 H02a . . .929 ?
O02 H02b . . .926 ?
O03 H03a . . .927 ?
O03 H03b . . .926 ?
O04 H04a . . .9283 ?
O04 H04b . . .926 ?
O05 H05a . . .927 ?
O05 H05b . . .925 ?
O06 H06a . . .928 ?
O06 H06b . . .9286 ?
O07 H07a . . .928 ?
O07 H07b . . .926 ?
O08 H08a . . .929 ?
O08 H08b . . .925 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O111 Ho O121 . . . 73.25(7) ?
O111 Ho O01 . . . 75.54(7) ?
O111 Ho O02 . . . 75.51(8) ?
O111 Ho O03 . . . 120.71(7) ?
O111 Ho O04 . . . 77.08(8) ?
O111 Ho O05 . . . 139.92(9) ?
O111 Ho O06 . . . 143.58(8) ?
O121 Ho O01 . . . 144.11(7) ?
O121 Ho O02 . . . 111.77(8) ?
O121 Ho O03 . . . 74.20(7) ?
O121 Ho O04 . . . 82.04(8) ?
O121 Ho O05 . . . 79.58(7) ?
O121 Ho O06 . . . 141.45(7) ?
O01 Ho O02 . . . 76.39(8) ?
O01 Ho O03 . . . 138.74(8) ?
O01 Ho O04 . . . 74.08(8) ?
O01 Ho O05 . . . 115.56(7) ?
O01 Ho O06 . . . 73.52(7) ?
O02 Ho O03 . . . 72.63(8) ?
O02 Ho O04 . . . 143.71(7) ?
O02 Ho O05 . . . 143.24(8) ?
O02 Ho O06 . . . 78.94(8) ?
O03 Ho O04 . . . 143.04(8) ?
O03 Ho O05 . . . 77.71(8) ?
O03 Ho O06 . . . 74.33(7) ?
O04 Ho O05 . . . 70.35(8) ?
O04 Ho O06 . . . 111.71(7) ?
O05 Ho O06 . . . 72.44(8) ?
S11 C11 C12 . . . 124.4(2) ?
S11 C11 C16 . . . 116.0(2) ?
C12 C11 C16 . . . 119.6(3) ?
C11 S11 O111 . . . 106.22(12) ?
C11 S11 O112 . . . 105.84(15) ?
C11 S11 O113 . . . 108.49(14) ?
O111 S11 O112 . . . 112.29(14) ?
O111 S11 O113 . . . 112.52(15) ?
O112 S11 O113 . . . 111.07(14) ?
Ho O111 S11 . . . 159.75(12) ?
C11 C12 S12 . . . 125.0(2) ?
C11 C12 C13 . . . 119.4(3) ?
S12 C12 C13 . . . 115.5(2) ?
C12 S12 O121 . . . 104.89(14) ?
C12 S12 O122 . . . 107.14(14) ?
C12 S12 O123 . . . 108.05(13) ?
O121 S12 O122 . . . 111.37(11) ?
O121 S12 O123 . . . 112.29(12) ?
O122 S12 O123 . . . 112.60(15) ?
Ho O121 S12 . . . 146.32(12) ?
C12 C13 C14 . . . 120.3(3) ?
C12 C13 H13 . . . 120.2 ?
C14 C13 H13 . . . 119.4 ?
C13 C14 C15 . . . 120.4(3) ?
C13 C14 H14 . . . 120.0 ?
C15 C14 H14 . . . 119.6 ?
C14 C15 C16 . . . 119.6(3) ?
C14 C15 H15 . . . 119.5 ?
C16 C15 H15 . . . 120.9 ?
C11 C16 C15 . . . 120.7(3) ?
C11 C16 H16 . . . 119.6 ?
C15 C16 H16 . . . 119.7 ?
S21 C21 C22 . . . 125.3(3) ?
S21 C21 C26 . . . 115.4(3) ?
C22 C21 C26 . . . 119.2(5) ?
C21 S21 O211 . . . 107.58(13) ?
C21 S21 O212 . . . 105.1(2) ?
C21 S21 O211 . . 4 107.58(13) ?
O211 S21 O212 . . . 111.00(11) ?
O211 S21 O211 . . 4 114.05(15) ?
O212 S21 O211 . . 4 111.00(11) ?
C21 C22 S22 . . . 125.0(4) ?
C21 C22 C23 . . . 119.1(4) ?
S22 C22 C23 . . . 115.9(3) ?
C22 S22 O221 . . . 106.78(12) ?
C22 S22 O222 . . . 106.4(2) ?
C22 S22 O221 . . 4 106.78(12) ?
O221 S22 O222 . . . 111.57(11) ?
O221 S22 O221 . . 4 113.25(16) ?
O222 S22 O221 . . 4 111.57(11) ?
C22 C23 C24 . . . 121.0(4) ?
C22 C23 H23 . . . 118.7 ?
C24 C23 H23 . . . 120.4 ?
C23 C24 C25 . . . 120.0(6) ?
C23 C24 H24 . . . 117.7 ?
C25 C24 H24 . . . 122.3 ?
C24 C25 C26 . . . 119.8(4) ?
C24 C25 H25 . . . 119.1 ?
C26 C25 H25 . . . 121.1 ?
C21 C26 C25 . . . 120.9(4) ?
C21 C26 H26 . . . 120.1 ?
C25 C26 H26 . . . 119.0 ?
Ho O01 H01a . . . 129.37 ?
Ho O01 H01b . . . 121.9 ?
H01a O01 H01b . . . 108.4 ?
Ho O02 H02a . . . 118.47 ?
Ho O02 H02b . . . 131.85 ?
H02a O02 H02b . . . 108.4 ?
Ho O03 H03a . . . 122.77 ?
Ho O03 H03b . . . 125.76 ?
H03a O03 H03b . . . 102.1 ?
Ho O04 H04a . . . 118.24 ?
Ho O04 H04b . . . 120.34 ?
H04a O04 H04b . . . 104.1 ?
Ho O05 H05a . . . 135.2 ?
Ho O05 H05b . . . 118.99 ?
H05a O05 H05b . . . 101.6 ?
Ho O06 H06a . . . 116.62 ?
Ho O06 H06b . . . 136.6 ?
H06a O06 H06b . . . 103.0 ?
H07a O07 H07b . . . 107.1 ?
H08a O08 H08b . . . 103.6 ?

_exptl_crystal_F_000             1308

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?

_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              44
_reflns_limit_l_min              -11
_reflns_limit_l_max              10
_reflns_number_observed          ?
_reflns_d_resolution_high        .757
_reflns_d_resolution_low         17.083

_diffrn_reflns_av_sigmaI/netI    .031
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      123
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'CCD area detector'

_refine_ls_extinction_expression ?
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .031
_refine_ls_wR_factor_all         .150
_refine_ls_goodness_of_fit_all   1.451
_refine_ls_shift/su_mean         .0002

#===END
# Attachment 'rh217.cif'

########################################
# #
# CIF generated by the Xtal System #
# #
########################################

data_rh217
_database_code_depnum_ccdc_archive 'CCDC 609832'

# 2. EXPERIMENTAL DATA
#---------------------

_chemical_formula_sum            'C18 H44 O34 S6 Yb2'
_chemical_formula_moiety         '2(C6 H16 Yb O12 S2), C6 H4 O6 S2, 4(H2 O)'
_chemical_formula_weight         1342.99
_chemical_melting_point          ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P_1_21/m_1
_symmetry_space_group_name_Hall  -p_2yb

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

_cell_length_a                   7.6711(5)
_cell_length_b                   34.174(2)
_cell_length_c                   8.5082(5)
_cell_angle_alpha                90.00000
_cell_angle_beta                 111.5550(10)
_cell_angle_gamma                90.00000
_cell_volume                     2074.5(2)
_cell_formula_units_Z            2

_exptl_crystal_density_diffrn    2.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073

_cell_measurement_reflns_used    8045
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      37.3
_cell_measurement_temperature    150

_exptl_absorpt_coefficient_mu    4.891
_exptl_crystal_description       prism
_exptl_crystal_size_max          .19
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .11
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colourless

_diffrn_measurement_device_type  
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS; Sheldrick, 1996
;
_exptl_absorpt_correction_T_min  .56
_exptl_absorpt_correction_T_max  .80

_diffrn_reflns_number            42551
_reflns_number_total             11010
_reflns_Friedel_coverage         0
_reflns_number_gt                10603
_reflns_threshold_expression     'F > 4.00 sig(F )'

_diffrn_reflns_theta_max         37.5
_diffrn_reflns_theta_full        37.5
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  .032
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0

_diffrn_standards_decay_%        0

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .036
_refine_ls_wR_factor_ref         .065
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_number_reflns         10603
_refine_ls_number_parameters     287
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/(sig^2(F) + .0006F^2)
;
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          .026
_refine_diff_density_min         -2.072
_refine_diff_density_max         1.949

_refine_ls_extinction_method     Zachariasen
_refine_ls_extinction_coef       1431(238)
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?

# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    xtal
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'

# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 36 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 88 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 68 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
S ? 0 12 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Yb ? 0 4 -.884 5.548 'Int Tables Vol IV Tables 2.2B and 2.3.1'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb .662457(16) .116853(4) .449057(15) .00836(6) Uani ? ? 1.00000 ? ?
C11 .2436(4) .05494(9) .0521(4) .0116(9) Uani ? ? 1.00000 ? ?
S11 .22905(10) .10712(2) .05512(9) .0110(2) Uani ? ? 1.00000 ? ?
O111 .3880(4) .12022(7) .2025(3) .0127(8) Uani ? ? 1.00000 ? ?
O112 .2422(4) .12023(8) -.1033(4) .0176(10) Uani ? ? 1.00000 ? ?
O113 .0487(4) .11786(7) .0637(4) .0166(10) Uani ? ? 1.00000 ? ?
C12 .2664(4) .03052(8) .1932(4) .0104(9) Uani ? ? 1.00000 ? ?
S12 .28942(10) .04804(2) .39821(9) .0095(2) Uani ? ? 1.00000 ? ?
O121 .4760(3) .06628(7) .4664(3) .0121(8) Uani ? ? 1.00000 ? ?
O122 .2790(4) .01425(7) .4962(3) .0155(9) Uani ? ? 1.00000 ? ?
O123 .1392(4) .07601(8) .3779(3) .0163(9) Uani ? ? 1.00000 ? ?
C13 .2801(5) -.00917(10) .1772(4) .0176(12) Uani ? ? 1.00000 ? ?
C14 .2688(7) -.02599(11) .0237(5) .0228(14) Uani ? ? 1.00000 ? ?
C15 .2449(7) -.00245(13) -.1146(5) .0246(15) Uani ? ? 1.00000 ? ?
C16 .2328(6) .03843(12) -.1005(4) .0200(13) Uani ? ? 1.00000 ? ?
C21 .9822(6) .25000 -.0391(6) .0146(15) Uani ? ? 1.00000 ? ?
S21 .87604(16) .25000 .11536(14) .0125(4) Uani ? ? 1.00000 ? ?
O211 .7669(4) .21413(9) .0934(4) .0220(11) Uani ? ? 1.00000 ? ?
O212 1.0326(5) .25000 .2797(4) .0165(12) Uani ? ? 1.00000 ? ?
C22 .8875(6) .25000 -.2162(6) .0130(14) Uani ? ? 1.00000 ? ?
S22 .63961(15) .25000 -.31936(13) .0100(3) Uani ? ? 1.00000 ? ?
O221 .5718(4) .21460(8) -.2665(3) .0163(9) Uani ? ? 1.00000 ? ?
O222 .6015(5) .25000 -.5009(4) .0151(12) Uani ? ? 1.00000 ? ?
C23 .9896(8) .25000 -.3209(7) .027(2) Uani ? ? 1.00000 ? ?
C24 1.1825(8) .25000 -.2572(9) .038(3) Uani ? ? 1.00000 ? ?
C25 1.2800(9) .25000 -.0827(10) .042(4) Uani ? ? 1.00000 ? ?
C26 1.1794(8) .25000 .0253(8) .030(3) Uani ? ? 1.00000 ? ?
O01 .6613(4) .18058(7) .3448(3) .0156(9) Uani ? ? 1.00000 ? ?
O02 .7650(4) .10871(8) .2284(3) .0152(9) Uani ? ? 1.00000 ? ?
O03 .8533(4) .06088(7) .5101(4) .0153(9) Uani ? ? 1.00000 ? ?
O04 .4619(3) .15181(8) .5351(3) .0148(8) Uani ? ? 1.00000 ? ?
O05 .7504(4) .11084(9) .7397(3) .0171(9) Uani ? ? 1.00000 ? ?
O06 .9679(4) .13991(8) .5708(3) .0164(9) Uani ? ? 1.00000 ? ?
O07 .1122(4) .17058(8) .3470(4) .0169(9) Uani ? ? 1.00000 ? ?
O08 .5929(4) .14561(8) .9374(3) .0158(9) Uani ? ? 1.00000 ? ?
H13 .29662 -.02584 .27166 .02100 Uiso ? ? 1.00000 ? ?
H14 .27719 -.05371 .01362 .02800 Uiso ? ? 1.00000 ? ?
H15 .23784 -.01377 -.21908 .02800 Uiso ? ? 1.00000 ? ?
H16 .21813 .05471 -.19552 .02400 Uiso ? ? 1.00000 ? ?
H23 .92404 .25000 -.44071 .03200 Uiso ? ? 1.00000 ? ?
H24 1.24930 .25000 -.33216 .04400 Uiso ? ? 1.00000 ? ?
H25 1.41361 .25000 -.03824 .05000 Uiso ? ? 1.00000 ? ?
H26 1.24643 .25000 .14463 .03600 Uiso ? ? 1.00000 ? ?
H01a .71936 .18779 .28442 .02300 Uiso ? ? 1.00000 ? ?
H01b .66938 .19999 .39266 .02300 Uiso ? ? 1.00000 ? ?
H02a .70420 .12222 .14911 .02300 Uiso ? ? 1.00000 ? ?
H02b .85969 .09963 .23298 .02300 Uiso ? ? 1.00000 ? ?
H03a .97364 .05713 .48800 .02300 Uiso ? ? 1.00000 ? ?
H03b .81189 .03859 .50110 .02300 Uiso ? ? 1.00000 ? ?
H04a .35611 .15606 .46452 .02200 Uiso ? ? 1.00000 ? ?
H04b .49779 .17157 .59752 .02200 Uiso ? ? 1.00000 ? ?
H05a .85883 .10782 .82814 .02500 Uiso ? ? 1.00000 ? ?
H05b .68247 .12021 .79312 .02500 Uiso ? ? 1.00000 ? ?
H06a 1.02557 .14913 .51666 .02500 Uiso ? ? 1.00000 ? ?
H06b 1.05468 .12857 .66378 .02500 Uiso ? ? 1.00000 ? ?
H07a .00000 .15029 .34892 .02500 Uiso ? ? 1.00000 ? ?
H07b .09949 .19409 .33080 .02500 Uiso ? ? 1.00000 ? ?
H08a .47424 .14206 .91565 .02400 Uiso ? ? 1.00000 ? ?
H08b .57523 .16590 .93981 .02400 Uiso ? ? 1.00000 ? ?

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Yb .00762(6) .00932(7) .00787(6) .00008(3) .00253(4) .00004(3)
C11 .0131(11) .0100(11) .0113(11) -.0021(8) .0041(9) -.0005(9)
S11 .0088(3) .0132(3) .0090(3) -.0004(2) .0010(2) .0017(2)
O111 .0104(9) .0129(9) .0117(9) -.0005(7) .0004(8) -.0001(7)
O112 .0158(11) .0237(12) .0110(10) -.0022(8) .0020(9) .0030(8)
O113 .0103(10) .0189(12) .0188(12) .0041(7) .0031(9) .0028(8)
C12 .0134(11) .0061(9) .0124(11) -.0006(8) .0057(9) -.0021(8)
S12 .0094(3) .0097(3) .0103(3) -.0007(2) .0046(2) -.0003(2)
O121 .0099(8) .0126(9) .0125(9) -.0030(7) .0026(7) .0014(7)
O122 .0208(11) .0122(9) .0157(10) -.0036(8) .0093(9) .0005(8)
O123 .0125(9) .0200(11) .0170(10) .0035(8) .0060(8) -.0008(9)
C13 .0226(15) .0147(13) .0164(13) -.0035(11) .0084(12) -.0022(10)
C14 .036(2) .0144(14) .0203(15) -.0024(13) .0127(15) -.0073(12)
C15 .036(2) .0243(17) .0148(14) -.0034(15) .0115(14) -.0045(12)
C16 .0251(16) .0232(16) .0111(12) -.0009(12) .0058(12) -.0030(11)
C21 .0107(16) .0188(19) .0146(17) .00000 .0049(14) .00000
S21 .0120(4) .0151(4) .0102(4) .00000 .0037(3) .00000
O211 .0261(13) .0257(13) .0160(11) -.0133(11) .0098(10) -.0044(10)
O212 .0178(15) .0161(15) .0105(13) .00000 -.0009(11) .00000
C22 .0095(15) .0152(17) .0150(17) .00000 .0052(13) .00000
S22 .0111(4) .0093(4) .0106(4) .00000 .0051(3) .00000
O221 .0184(11) .0163(10) .0139(10) -.0035(8) .0056(9) .0029(8)
O222 .0195(15) .0164(14) .0106(13) .00000 .0071(12) .00000
C23 .016(2) .051(4) .017(2) .00000 .0107(18) .00000
C24 .010(2) .077(6) .031(3) .00000 .013(2) .00000
C25 .012(2) .087(7) .029(3) .00000 .009(2) .00000
C26 .013(2) .054(4) .021(2) .00000 .0060(19) .00000
O01 .0218(11) .0106(9) .0169(10) -.0011(8) .0101(9) .0005(8)
O02 .0122(9) .0234(11) .0108(9) .0045(8) .0049(8) .0026(8)
O03 .0151(10) .0113(9) .0226(11) .0027(7) .0106(9) .0038(8)
O04 .0111(9) .0189(11) .0135(9) .0018(8) .0037(8) -.0025(8)
O05 .0153(10) .0246(12) .0090(9) .0037(9) .0019(8) -.0003(8)
O06 .0134(10) .0175(11) .0151(10) -.0041(8) .0014(8) .0012(8)
O07 .0153(10) .0128(10) .0221(12) .0024(8) .0062(9) .0037(9)
O08 .0184(11) .0160(10) .0135(10) -.0010(8) .0065(8) .0009(8)

# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag #<< enter YES for value to be published
Yb O111 . . 2.367(2) ?
Yb O121 . . 2.282(3) ?
Yb O01 . . 2.350(3) ?
Yb O02 . . 2.304(3) ?
Yb O03 . . 2.348(2) ?
Yb O04 . . 2.271(3) ?
Yb O05 . . 2.321(3) ?
Yb O06 . . 2.324(3) ?
C11 S11 . . 1.787(3) ?
C11 C12 . . 1.419(4) ?
C11 C16 . . 1.390(5) ?
S11 O111 . . 1.461(2) ?
S11 O112 . . 1.459(3) ?
S11 O113 . . 1.459(3) ?
C12 S12 . . 1.790(3) ?
C12 C13 . . 1.371(5) ?
S12 O121 . . 1.471(2) ?
S12 O122 . . 1.444(3) ?
S12 O123 . . 1.458(3) ?
C13 C14 . . 1.400(6) ?
C13 H13 . . .955 ?
C14 C15 . . 1.381(6) ?
C14 H14 . . .955 ?
C15 C16 . . 1.408(6) ?
C15 H15 . . .952 ?
C16 H16 . . .954 ?
C21 S21 . . 1.783(6) ?
C21 C22 . . 1.412(6) ?
C21 C26 . . 1.407(7) ?
S21 O211 . . 1.457(3) ?
S21 O212 . . 1.471(3) ?
S21 O211 . 4 1.457(3) ?
C22 S22 . . 1.778(4) ?
C22 C23 . . 1.385(9) ?
S22 O221 . . 1.452(3) ?
S22 O222 . . 1.462(4) ?
S22 O221 . 4 1.452(3) ?
C23 C24 . . 1.377(8) ?
C23 H23 . . .957 ?
C24 C25 . . 1.395(10) ?
C24 H24 . . .954 ?
C25 C26 . . 1.400(12) ?
C25 H25 . . .953 ?
C26 H26 . . .955 ?
O01 H01a . . .832 ?
O01 H01b . . .769 ?
O02 H02a . . .809 ?
O02 H02b . . .778 ?
O03 H03a . . 1.016 ?
O03 H03b . . .818 ?
O04 H04a . . .826 ?
O04 H04b . . .840 ?
O05 H05a . . .899 ?
O05 H05b . . .869 ?
O06 H06a . . .810 ?
O06 H06b . . .912 ?
O07 H07a . . 1.110 ?
O07 H07b . . .815 ?
O08 H08a . . .868 ?
O08 H08b . . .708 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter YES for value to be published
O111 Yb O121 . . . 73.71(8) ?
O111 Yb O01 . . . 75.03(8) ?
O111 Yb O02 . . . 75.06(10) ?
O111 Yb O03 . . . 121.00(8) ?
O111 Yb O04 . . . 76.88(9) ?
O111 Yb O05 . . . 139.87(11) ?
O111 Yb O06 . . . 143.26(10) ?
O121 Yb O01 . . . 144.14(9) ?
O121 Yb O02 . . . 111.76(10) ?
O121 Yb O03 . . . 73.94(9) ?
O121 Yb O04 . . . 82.11(10) ?
O121 Yb O05 . . . 78.93(9) ?
O121 Yb O06 . . . 141.37(8) ?
O01 Yb O02 . . . 76.08(11) ?
O01 Yb O03 . . . 138.94(11) ?
O01 Yb O04 . . . 74.05(11) ?
O01 Yb O05 . . . 116.32(10) ?
O01 Yb O06 . . . 73.59(9) ?
O02 Yb O03 . . . 73.15(10) ?
O02 Yb O04 . . . 143.22(9) ?
O02 Yb O05 . . . 143.62(10) ?
O02 Yb O06 . . . 79.27(10) ?
O03 Yb O04 . . . 142.97(11) ?
O03 Yb O05 . . . 77.20(10) ?
O03 Yb O06 . . . 74.51(9) ?
O04 Yb O05 . . . 70.69(10) ?
O04 Yb O06 . . . 111.69(9) ?
O05 Yb O06 . . . 72.80(10) ?
S11 C11 C12 . . . 124.3(2) ?
S11 C11 C16 . . . 115.8(3) ?
C12 C11 C16 . . . 119.9(3) ?
C11 S11 O111 . . . 106.32(13) ?
C11 S11 O112 . . . 105.51(17) ?
C11 S11 O113 . . . 108.47(16) ?
O111 S11 O112 . . . 112.29(17) ?
O111 S11 O113 . . . 112.82(17) ?
O112 S11 O113 . . . 110.97(17) ?
Yb O111 S11 . . . 159.34(15) ?
C11 C12 S12 . . . 124.4(2) ?
C11 C12 C13 . . . 119.2(3) ?
S12 C12 C13 . . . 116.4(3) ?
C12 S12 O121 . . . 105.03(16) ?
C12 S12 O122 . . . 106.76(15) ?
C12 S12 O123 . . . 108.25(14) ?
O121 S12 O122 . . . 111.33(14) ?
O121 S12 O123 . . . 112.42(15) ?
O122 S12 O123 . . . 112.56(18) ?
Yb O121 S12 . . . 146.88(14) ?
C12 C13 C14 . . . 121.2(3) ?
C12 C13 H13 . . . 119.8 ?
C14 C13 H13 . . . 118.9 ?
C13 C14 C15 . . . 119.9(4) ?
C13 C14 H14 . . . 120.5 ?
C15 C14 H14 . . . 119.6 ?
C14 C15 C16 . . . 119.8(4) ?
C14 C15 H15 . . . 120.2 ?
C16 C15 H15 . . . 120.0 ?
C11 C16 C15 . . . 120.0(4) ?
C11 C16 H16 . . . 120.2 ?
C15 C16 H16 . . . 119.8 ?
S21 C21 C22 . . . 126.3(4) ?
S21 C21 C26 . . . 115.4(4) ?
C22 C21 C26 . . . 118.3(5) ?
C21 S21 O211 . . . 107.60(16) ?
C21 S21 O212 . . . 105.4(2) ?
C21 S21 O211 . . 4 107.60(16) ?
O211 S21 O212 . . . 110.59(14) ?
O211 S21 O211 . . 4 114.5(2) ?
O212 S21 O211 . . 4 110.59(14) ?
C21 C22 S22 . . . 124.4(4) ?
C21 C22 C23 . . . 119.7(4) ?
S22 C22 C23 . . . 115.9(3) ?
C22 S22 O221 . . . 106.69(14) ?
C22 S22 O222 . . . 106.5(2) ?
C22 S22 O221 . . 4 106.69(14) ?
O221 S22 O222 . . . 111.83(13) ?
O221 S22 O221 . . 4 112.8(2) ?
O222 S22 O221 . . 4 111.83(13) ?
C22 C23 C24 . . . 121.8(5) ?
C22 C23 H23 . . . 119.0 ?
C24 C23 H23 . . . 119.2 ?
C23 C24 C25 . . . 119.8(7) ?
C23 C24 H24 . . . 120.0 ?
C25 C24 H24 . . . 120.1 ?
C24 C25 C26 . . . 119.3(6) ?
C24 C25 H25 . . . 120.0 ?
C26 C25 H25 . . . 120.7 ?
C21 C26 C25 . . . 121.1(6) ?
C21 C26 H26 . . . 119.7 ?
C25 C26 H26 . . . 119.1 ?
Yb O01 H01a . . . 125.4 ?
Yb O01 H01b . . . 127.7 ?
H01a O01 H01b . . . 96.5 ?
Yb O02 H02a . . . 110.2 ?
Yb O02 H02b . . . 126.8 ?
H02a O02 H02b . . . 120.8 ?
Yb O03 H03a . . . 126.7 ?
Yb O03 H03b . . . 123.3 ?
H03a O03 H03b . . . 102.3 ?
Yb O04 H04a . . . 117.3 ?
Yb O04 H04b . . . 121.5 ?
H04a O04 H04b . . . 108.9 ?
Yb O05 H05a . . . 136.0 ?
Yb O05 H05b . . . 121.9 ?
H05a O05 H05b . . . 98.8 ?
Yb O06 H06a . . . 123.4 ?
Yb O06 H06b . . . 122.5 ?
H06a O06 H06b . . . 106.4 ?
H07a O07 H07b . . . 125.0 ?
H08a O08 H08b . . . 86.9 ?

_exptl_crystal_F_000             1320

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?

_reflns_limit_h_min              0
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              58
_reflns_limit_l_min              -14
_reflns_limit_l_max              13
_reflns_number_observed          ?
_reflns_d_resolution_high        .583
_reflns_d_resolution_low         17.029

_diffrn_reflns_av_sigmaI/netI    .019
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      150
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'CCD area detector'

_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .038
_refine_ls_wR_factor_all         .065
_refine_ls_goodness_of_fit_all   0.987
_refine_ls_shift/su_mean         .002

#===END

# Attachment 'rh226.cif'

########################################
# #
# CIF generated by the Xtal System #
# #
########################################

data_rh226
_database_code_depnum_ccdc_archive 'CCDC 609833'

# 2. EXPERIMENTAL DATA
#---------------------

_chemical_formula_sum            'C6 H20 Cl La O14 S2'
_chemical_formula_moiety         'C6 H 18 La O13 S2, H2 O, Cl'
_chemical_formula_weight         554.7
_chemical_melting_point          ?

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P_21_21_21
_symmetry_space_group_name_Hall  p_2ac_2ab

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

_cell_length_a                   7.2560(5)
_cell_length_b                   12.7526(8)
_cell_length_c                   19.5140(10)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_volume                     1805.7(2)
_cell_formula_units_Z            4

_exptl_crystal_density_diffrn    2.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073

_cell_measurement_reflns_used    8009
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      37.5
_cell_measurement_temperature    150

_exptl_absorpt_coefficient_mu    2.809
_exptl_crystal_description       prism
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .12
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colourless

_diffrn_measurement_device_type  
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS; Sheldrick, 1996
;
_exptl_absorpt_correction_T_min  .45
_exptl_absorpt_correction_T_max  .80

_diffrn_reflns_number            36963
_reflns_number_total             5287
_reflns_Friedel_coverage         .899
_reflns_number_gt                5105
_reflns_threshold_expression     'F > 4.00 sig(F )'

_diffrn_reflns_theta_max         37.5
_diffrn_reflns_theta_full        37.5
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .023
_refine_ls_wR_factor_ref         .03
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_number_reflns         5090
_refine_ls_number_parameters     218
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/(sig^2(F) + .0005F^2)
;
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          .001
_refine_diff_density_min         -2.521
_refine_diff_density_max         1.917

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack xabs refined'
_refine_ls_abs_structure_Flack   .153(8)

# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    xtal
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'

# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 24 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 80 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cl ? 0 4 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1'
La ? 0 4 -.588 2.452 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 56 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
S ? 0 8 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La .61217(2) .672960(10) .190090(10) .00899(5) Uani ? ? 1.00000 ? ?
C1 .8711(4) .7361(2) .39228(14) .0117(10) Uani ? ? 1.00000 ? ?
S1 .94064(10) .81102(5) .31915(4) .0102(2) Uani ? ? 1.00000 ? ?
O11 .8593(3) .76363(18) .25822(11) .0152(9) Uani ? ? 1.00000 ? ?
O12 .8700(3) .91653(17) .33130(13) .0159(9) Uani ? ? 1.00000 ? ?
O13 1.1402(3) .81010(18) .31843(12) .0156(9) Uani ? ? 1.00000 ? ?
S2 .90966(10) .53999(5) .32572(3) .0105(2) Uani ? ? 1.00000 ? ?
O21 .7585(3) .55448(17) .27681(12) .0136(8) Uani ? ? 1.00000 ? ?
O22 .9065(3) .43372(17) .35348(12) .0158(9) Uani ? ? 1.00000 ? ?
O23 1.0893(3) .56996(18) .29839(12) .0155(9) Uani ? ? 1.00000 ? ?
C2 .8314(5) .7946(3) .45076(16) .0165(11) Uani ? ? 1.00000 ? ?
C3 .7937(5) .7454(3) .51307(17) .0202(14) Uani ? ? 1.00000 ? ?
C4 .7949(6) .6371(3) .51755(18) .0217(14) Uani ? ? 1.00000 ? ?
C5 .8293(5) .5774(3) .45910(16) .0179(12) Uani ? ? 1.00000 ? ?
C6 .8673(4) .6254(2) .39625(14) .0125(10) Uani ? ? 1.00000 ? ?
Cl 1.13333(12) .61090(7) .01339(4) .0203(3) Uani ? ? 1.00000 ? ?
O01 .5250(4) .6725(3) .06239(13) .0235(11) Uani ? ? 1.00000 ? ?
O02 .4679(3) .70507(19) .30543(13) .0162(9) Uani ? ? 1.00000 ? ?
O03 .4568(3) .85269(19) .18827(16) .0190(10) Uani ? ? 1.00000 ? ?
O04 .8641(4) .5663(2) .13458(13) .0189(10) Uani ? ? 1.00000 ? ?
O05 .4908(4) .4862(2) .18313(18) .0254(12) Uani ? ? 1.00000 ? ?
O06 .2529(3) .6658(2) .17963(13) .0190(10) Uani ? ? 1.00000 ? ?
O07 .8159(3) .7928(2) .11822(12) .0164(9) Uani ? ? 1.00000 ? ?
O08 .3974(4) .5240(2) .37776(13) .0194(10) Uani ? ? 1.00000 ? ?
H2 .82827 .86921 .44815 .02000 Uiso ? ? 1.00000 ? ?
H3 .76818 .78652 .55288 .02500 Uiso ? ? 1.00000 ? ?
H4 .77356 .60318 .56032 .02800 Uiso ? ? 1.00000 ? ?
H5 .82643 .50280 .46163 .02200 Uiso ? ? 1.00000 ? ?
H01a .40893 .64866 .05178 .03500 Uiso ? ? 1.00000 ? ?
H01b .53361 .74019 .04640 .03500 Uiso ? ? 1.00000 ? ?
H02a .44966 .65063 .33626 .02400 Uiso ? ? 1.00000 ? ?
H02b .39998 .73107 .31626 .02400 Uiso ? ? 1.00000 ? ?
H03a .49849 .90317 .16574 .02900 Uiso ? ? 1.00000 ? ?
H03b .33407 .84817 .18857 .02900 Uiso ? ? 1.00000 ? ?
H04a .91031 .58064 .09688 .02900 Uiso ? ? 1.00000 ? ?
H04b .90448 .52297 .14847 .02900 Uiso ? ? 1.00000 ? ?
H05a .38926 .46415 .17632 .03800 Uiso ? ? 1.00000 ? ?
H05b .56458 .42941 .18700 .03800 Uiso ? ? 1.00000 ? ?
H06a .18952 .65891 .14972 .02900 Uiso ? ? 1.00000 ? ?
H06b .19763 .61999 .21097 .02900 Uiso ? ? 1.00000 ? ?
H07a .89821 .83336 .13657 .02500 Uiso ? ? 1.00000 ? ?
H07b .79113 .83049 .07802 .02500 Uiso ? ? 1.00000 ? ?
H08a .33805 .50000 .36094 .02900 Uiso ? ? 1.00000 ? ?
H08b .42125 .50000 .42260 .02900 Uiso ? ? 1.00000 ? ?

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
La .00995(5) .00834(5) .00869(5) -.00018(4) -.00051(4) .00007(4)
C1 .0131(11) .0113(10) .0108(9) .0010(8) .0006(8) -.0005(8)
S1 .0112(2) .0085(3) .0110(3) -.00026(18) -.00122(19) -.0005(2)
O11 .0193(10) .0156(9) .0106(8) -.0062(8) -.0028(7) .0005(7)
O12 .0188(10) .0095(8) .0195(9) .0013(7) .0007(8) -.0006(7)
O13 .0114(8) .0174(9) .0179(9) -.0012(6) -.0006(7) .0005(7)
S2 .0123(3) .0092(2) .0101(2) .00064(19) -.00101(19) .00027(18)
O21 .0147(9) .0113(8) .0149(9) -.0001(7) -.0044(7) .0004(7)
O22 .0194(10) .0106(8) .0175(9) .0027(7) -.0011(8) .0019(7)
O23 .0134(9) .0163(9) .0167(9) -.0006(7) .0024(7) -.0011(7)
C2 .0202(12) .0166(12) .0126(11) -.0004(10) .0021(10) -.0037(9)
C3 .0262(16) .0224(15) .0119(12) -.0027(12) .0047(11) -.0040(11)
C4 .0293(16) .0234(15) .0126(11) -.0024(12) .0046(11) .0005(11)
C5 .0239(13) .0170(12) .0128(11) -.0018(11) .0023(11) .0025(10)
C6 .0145(11) .0121(10) .0108(9) .0002(8) .0011(8) .0001(8)
Cl .0217(3) .0268(3) .0125(3) -.0050(3) .0023(2) .0019(2)
O01 .0242(11) .0307(13) .0156(9) -.0089(11) -.0057(8) .0037(11)
O02 .0164(9) .0176(9) .0145(9) .0028(7) .0038(8) .0018(8)
O03 .0155(9) .0124(9) .0291(12) .0014(7) .0005(10) .0033(10)
O04 .0220(12) .0169(10) .0177(10) .0081(8) .0066(9) .0053(8)
O05 .0204(10) .0144(10) .0415(17) -.0053(8) -.0131(11) .0058(11)
O06 .0134(8) .0242(11) .0195(10) -.0029(8) -.0010(7) .0005(9)
O07 .0179(10) .0171(9) .0142(9) -.0058(8) -.0036(8) .0039(7)
O08 .0207(10) .0184(10) .0192(10) -.0009(9) .0003(9) .0030(8)

# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag #<< enter YES for value to be published
La O11 . . 2.514(2) ?
La O21 . . 2.505(2) ?
La O01 . . 2.571(3) ?
La O02 . . 2.516(2) ?
La O03 . . 2.554(2) ?
La O04 . . 2.523(3) ?
La O05 . . 2.543(3) ?
La O07 . . 2.547(2) ?
C1 S1 . . 1.790(3) ?
C1 C2 . . 1.393(4) ?
C1 C6 . . 1.415(4) ?
S1 O11 . . 1.458(2) ?
S1 O12 . . 1.459(2) ?
S1 O13 . . 1.448(2) ?
S2 O21 . . 1.466(2) ?
S2 O22 . . 1.460(2) ?
S2 O23 . . 1.459(2) ?
S2 C6 . . 1.782(3) ?
C2 C3 . . 1.395(5) ?
C2 H2 . . .953 ?
C3 C4 . . 1.384(5) ?
C3 H3 . . .955 ?
C4 C5 . . 1.394(5) ?
C4 H4 . . .953 ?
C5 C6 . . 1.398(4) ?
C5 H5 . . .953 ?
O01 H01a . . .919 ?
O01 H01b . . .921 ?
O02 H02a . . .928 ?
O02 H02b . . .630 ?
O03 H03a . . .836 ?
O03 H03b . . .892 ?
O04 H04a . . .829 ?
O04 H04b . . .682 ?
O05 H05a . . .800 ?
O05 H05b . . .90 ?
O06 H06a . . .748 ?
O06 H06b . . .936 ?
O07 H07a . . .867 ?
O07 H07b . . .937 ?
O08 H08a . . .622 ?
O08 H08b . . .943 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter YES for value to be published
O11 La O21 . . . 67.53(7) ?
O11 La O01 . . . 133.57(8) ?
O11 La O02 . . . 75.46(7) ?
O11 La O03 . . . 84.81(8) ?
O11 La O04 . . . 87.60(8) ?
O11 La O05 . . . 134.92(9) ?
O11 La O07 . . . 66.50(7) ?
O21 La O01 . . . 139.26(9) ?
O21 La O02 . . . 70.74(8) ?
O21 La O03 . . . 137.53(9) ?
O21 La O04 . . . 69.99(8) ?
O21 La O05 . . . 67.54(9) ?
O21 La O07 . . . 119.21(8) ?
O01 La O02 . . . 139.92(8) ?
O01 La O03 . . . 83.12(10) ?
O01 La O04 . . . 76.16(9) ?
O01 La O05 . . . 81.99(11) ?
O01 La O07 . . . 67.09(9) ?
O02 La O03 . . . 71.50(9) ?
O02 La O04 . . . 140.66(8) ?
O02 La O05 . . . 93.22(9) ?
O02 La O07 . . . 129.52(8) ?
O03 La O04 . . . 142.89(9) ?
O03 La O05 . . . 133.38(8) ?
O03 La O07 . . . 73.15(8) ?
O04 La O05 . . . 73.92(9) ?
O04 La O07 . . . 70.53(8) ?
O05 La O07 . . . 137.18(9) ?
S1 C1 C2 . . . 115.2(2) ?
S1 C1 C6 . . . 125.6(2) ?
C2 C1 C6 . . . 119.1(3) ?
C1 S1 O11 . . . 108.35(13) ?
C1 S1 O12 . . . 105.27(14) ?
C1 S1 O13 . . . 106.58(14) ?
O11 S1 O12 . . . 111.86(14) ?
O11 S1 O13 . . . 113.15(14) ?
O12 S1 O13 . . . 111.12(14) ?
La O11 S1 . . . 155.53(14) ?
O21 S2 O22 . . . 110.30(14) ?
O21 S2 O23 . . . 113.42(14) ?
O21 S2 C6 . . . 107.28(13) ?
O22 S2 O23 . . . 113.13(14) ?
O22 S2 C6 . . . 106.13(13) ?
O23 S2 C6 . . . 106.04(14) ?
La O21 S2 . . . 146.43(14) ?
C1 C2 C3 . . . 120.9(3) ?
C1 C2 H2 . . . 119.7 ?
C3 C2 H2 . . . 119.4 ?
C2 C3 C4 . . . 120.2(3) ?
C2 C3 H3 . . . 120.0 ?
C4 C3 H3 . . . 119.8 ?
C3 C4 C5 . . . 119.7(3) ?
C3 C4 H4 . . . 120.5 ?
C5 C4 H4 . . . 119.8 ?
C4 C5 C6 . . . 120.9(3) ?
C4 C5 H5 . . . 120.0 ?
C6 C5 H5 . . . 119.1 ?
C1 C6 S2 . . . 124.4(2) ?
C1 C6 C5 . . . 119.3(3) ?
S2 C6 C5 . . . 116.4(2) ?
La O01 H01a . . . 116.4 ?
La O01 H01b . . . 108.0 ?
H01a O01 H01b . . . 107.2 ?
La O02 H02a . . . 121.16 ?
La O02 H02b . . . 135.3 ?
H02a O02 H02b . . . 93.7 ?
La O03 H03a . . . 122.6 ?
La O03 H03b . . . 112.48 ?
H03a O03 H03b . . . 114.5 ?
La O04 H04a . . . 123.7 ?
La O04 H04b . . . 125.3 ?
H04a O04 H04b . . . 110.9 ?
La O05 H05a . . . 131.1 ?
La O05 H05b . . . 122.4 ?
H05a O05 H05b . . . 106.5 ?
H06a O06 H06b . . . 100.0 ?
La O07 H07a . . . 122.0 ?
La O07 H07b . . . 131.1 ?
H07a O07 H07b . . . 99.9 ?
H08a O08 H08b . . . 117.2 ?

_exptl_crystal_F_000             1096

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?

_reflns_limit_h_min              0
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              33
_reflns_number_observed          ?
_reflns_d_resolution_high        .583
_reflns_d_resolution_low         10.652

_diffrn_reflns_av_sigmaI/netI    .017
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      150
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'CCD area detector'

_refine_ls_extinction_expression ?
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .024
_refine_ls_wR_factor_all         .03
_refine_ls_goodness_of_fit_all   1.304
_refine_ls_shift/su_mean         .0005

#===END
# Attachment 'rh236.cif'

########################################
# #
# CIF generated by the Xtal System #
# #
########################################

data_rh236
_database_code_depnum_ccdc_archive 'CCDC 609834'

# 2. EXPERIMENTAL DATA
#---------------------

_chemical_formula_sum            'C18 H48.5 O36.25 S6 Sm2'
_chemical_formula_moiety         
'C6 H16 O12 S2 Sm, C12 H16 O16 S4 Sm, 8.25(H2 O)'
_chemical_formula_weight         1338.17
_chemical_melting_point          ?

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P_-1
_symmetry_space_group_name_Hall  -p_1

loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z

_cell_length_a                   8.6666(5)
_cell_length_b                   14.2258(6)
_cell_length_c                   19.4202(7)
_cell_angle_alpha                103.4760(10)
_cell_angle_beta                 98.6790(10)
_cell_angle_gamma                100.9670(10)
_cell_volume                     2237.55(18)
_cell_formula_units_Z            2

_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073

_cell_measurement_reflns_used    8192
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      37.4
_cell_measurement_temperature    150

_exptl_absorpt_coefficient_mu    2.986
_exptl_crystal_description       plate
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .14
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colourless

_diffrn_measurement_device_type  
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS; Sheldrick, 1996
;
_exptl_absorpt_correction_T_min  .57
_exptl_absorpt_correction_T_max  .79

_diffrn_reflns_number            46087
_reflns_number_total             22980
_reflns_Friedel_coverage         0
_reflns_number_gt                18268
_reflns_threshold_expression     'F > 4.00 sig(F )'

_diffrn_reflns_theta_max         37.56
_diffrn_reflns_theta_full        37.5
_diffrn_measured_fraction_theta_max .98
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  .021
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_standards_number         0
_diffrn_standards_decay_%        0

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .025
_refine_ls_wR_factor_ref         .035
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_number_reflns         18268
_refine_ls_number_parameters     622
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/(sig^2(F) + .0003F^2)
;
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          .038
_refine_diff_density_min         -1.303
_refine_diff_density_max         1.548

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?

# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    xtal
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'

# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 36 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 97 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 72.5 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
S ? 0 12 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Sm ? 0 4 -.533 3.442 'Int Tables Vol IV Tables 2.2B and 2.3.1'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 .767819(9) -.154282(6) .276434(5) .01130(3) Uani ? ? 1.00000 ? ?
Sm2 1.255405(9) .343328(6) .277636(4) .00955(3) Uani ? ? 1.00000 ? ?
C111 .6328(2) .09829(13) .41079(10) .0147(5) Uani ? ? 1.00000 ? ?
S111 .58754(5) .07321(3) .31493(2) .01361(13) Uani ? ? 1.00000 ? ?
O1111 .63881(16) -.01758(10) .28608(8) .0182(4) Uani ? ? 1.00000 ? ?
O1112 .41372(15) .05811(10) .29457(8) .0196(5) Uani ? ? 1.00000 ? ?
O1113 .67229(17) .15832(10) .29503(8) .0193(5) Uani ? ? 1.00000 ? ?
C112 .7833(2) .10234(13) .45224(10) .0142(5) Uani ? ? 1.00000 ? ?
S112 .95617(5) .07968(3) .41699(2) .01308(13) Uani ? ? 1.00000 ? ?
O1121 .91790(15) -.02777(9) .38292(7) .0159(4) Uani ? ? 1.00000 ? ?
O1122 1.09037(15) .10964(11) .47784(8) .0203(5) Uani ? ? 1.00000 ? ?
O1123 .97937(16) .13610(10) .36392(8) .0181(5) Uani ? ? 1.00000 ? ?
C113 .8008(2) .11955(15) .52688(11) .0191(6) Uani ? ? 1.00000 ? ?
C114 .6734(2) .13469(16) .56087(11) .0226(7) Uani ? ? 1.00000 ? ?
C115 .5259(2) .13122(15) .51999(12) .0227(7) Uani ? ? 1.00000 ? ?
C116 .5061(2) .11336(14) .44522(11) .0193(6) Uani ? ? 1.00000 ? ?
O101 .6687(2) -.18516(13) .15039(9) .0352(7) Uani ? ? 1.00000 ? ?
O102 .48741(16) -.22284(11) .27381(9) .0254(6) Uani ? ? 1.00000 ? ?
O103 .77126(16) -.22152(10) .38099(7) .0186(4) Uani ? ? 1.00000 ? ?
O104 .93571(19) -.03003(12) .23292(10) .0296(6) Uani ? ? 1.00000 ? ?
O105 1.02450(16) -.19187(11) .27649(9) .0232(5) Uani ? ? 1.00000 ? ?
O106 .72253(16) -.33269(10) .23110(8) .0222(5) Uani ? ? 1.00000 ? ?
C211 1.1343(2) .59698(12) .40603(9) .0134(5) Uani ? ? 1.00000 ? ?
S211 1.09234(5) .57546(3) .31019(2) .01265(13) Uani ? ? 1.00000 ? ?
O2111 1.14158(15) .48407(9) .28052(7) .0156(4) Uani ? ? 1.00000 ? ?
O2112 .91856(15) .56142(10) .28894(8) .0194(5) Uani ? ? 1.00000 ? ?
O2113 1.17939(16) .66179(10) .29299(8) .0180(5) Uani ? ? 1.00000 ? ?
C212 1.2833(2) .59920(13) .44761(9) .0134(5) Uani ? ? 1.00000 ? ?
S212 1.45832(5) .57942(3) .41290(2) .01157(12) Uani ? ? 1.00000 ? ?
O2121 1.42021(15) .47231(9) .37595(7) .0150(4) Uani ? ? 1.00000 ? ?
O2122 1.58978(15) .60495(10) .47479(7) .0183(4) Uani ? ? 1.00000 ? ?
O2123 1.48396(15) .64067(10) .36361(7) .0172(4) Uani ? ? 1.00000 ? ?
C213 1.2991(2) .61413(15) .52239(10) .0184(6) Uani ? ? 1.00000 ? ?
C214 1.1708(2) .62831(16) .55534(11) .0223(7) Uani ? ? 1.00000 ? ?
C215 1.0253(2) .62772(16) .51454(11) .0220(7) Uani ? ? 1.00000 ? ?
C216 1.0070(2) .61166(15) .44026(11) .0189(6) Uani ? ? 1.00000 ? ?
C221 1.0314(2) .41898(14) .09549(10) .0178(6) Uani ? ? 1.00000 ? ?
S221 .99446(5) .29064(4) .09216(2) .01734(14) Uani ? ? 1.00000 ? ?
O2211 1.10353(17) .28431(10) .15564(7) .0204(5) Uani ? ? 1.00000 ? ?
O2212 .82676(17) .26364(12) .09794(9) .0298(6) Uani ? ? 1.00000 ? ?
O2213 1.02303(19) .23499(11) .02467(8) .0260(5) Uani ? ? 1.00000 ? ?
C222 1.1843(2) .48413(14) .11515(10) .0174(6) Uani ? ? 1.00000 ? ?
S222 1.36875(5) .44646(4) .13205(2) .01779(14) Uani ? ? 1.00000 ? ?
O2221 1.39248(15) .43391(11) .20526(7) .0190(5) Uani ? ? 1.00000 ? ?
O2222 1.49244(17) .52834(12) .12680(8) .0285(6) Uani ? ? 1.00000 ? ?
O2223 1.35432(17) .35515(12) .07697(8) .0254(5) Uani ? ? 1.00000 ? ?
C223 1.1966(3) .58455(15) .12031(11) .0252(7) Uani ? ? 1.00000 ? ?
C224 1.0603(4) .62084(18) .10513(13) .0344(10) Uani ? ? 1.00000 ? ?
C225 .9109(3) .5557(2) .08343(13) .0329(9) Uani ? ? 1.00000 ? ?
C226 .8966(3) .45643(18) .07918(12) .0256(7) Uani ? ? 1.00000 ? ?
O201 1.20000(17) .16120(10) .23982(8) .0198(5) Uani ? ? 1.00000 ? ?
O202 .98682(15) .29490(10) .29797(8) .0190(5) Uani ? ? 1.00000 ? ?
O203 1.27657(16) .27887(10) .38474(7) .0174(4) Uani ? ? 1.00000 ? ?
O204 1.50808(16) .30272(11) .27699(9) .0241(5) Uani ? ? 1.00000 ? ?
O01 .76156(16) -.63236(11) .22567(9) .0227(5) Uani ? ? 1.00000 ? ?
O02 .4993(2) -.33919(14) .04121(9) .0369(7) Uani ? ? 1.00000 ? ?
O03 .26863(17) -.13394(11) .21433(8) .0217(5) Uani ? ? 1.00000 ? ?
O04 .6328(4) .1244(2) .13792(18) .0273(12) Uani ? ? .50000 ? ?
O05 1.3570(4) .1605(2) .06107(17) .0265(11) Uani ? ? .50000 ? ?
O06 .5550(4) -.0753(2) .06639(16) .0245(11) Uani ? ? .50000 ? ?
O07 .2407(4) -.1191(2) .07857(16) .0283(12) Uani ? ? .50000 ? ?
O08 1.1071(4) .0460(2) .10158(18) .0302(12) Uani ? ? .50000 ? ?
O09 .3055(4) -.1832(3) .06933(19) .0374(15) Uani ? ? .50000 ? ?
O010 .9728(6) -.0544(3) .0883(2) .057(2) Uani ? ? .50000 ? ?
O011 .4707(6) .0042(4) .0690(3) .066(3) Uani ? ? .50000 ? ?
O012 1.2315(6) .1029(3) .0953(2) .060(2) Uani ? ? .50000 ? ?
O013 .7613(8) .0870(5) .1626(4) .029(2) Uani ? ? .25000 ? ?
O014 .7984(9) -.0087(6) .1139(4) .041(3) Uani ? ? .25000 ? ?
O015 .8216(9) -.1073(6) .0546(4) .042(3) Uani ? ? .25000 ? ?
H113 .90152 .12079 .55522 .02300 Uiso ? ? 1.00000 ? ?
H114 .68719 .14695 .61200 .02800 Uiso ? ? 1.00000 ? ?
H115 .43872 .14065 .54292 .02800 Uiso ? ? 1.00000 ? ?
H116 .40460 .11141 .41696 .02400 Uiso ? ? 1.00000 ? ?
H213 1.39883 .61406 .55082 .02300 Uiso ? ? 1.00000 ? ?
H214 1.18297 .63823 .60631 .02800 Uiso ? ? 1.00000 ? ?
H215 .93780 .63803 .53726 .02700 Uiso ? ? 1.00000 ? ?
H216 .90600 .61076 .41226 .02400 Uiso ? ? 1.00000 ? ?
H223 1.30134 .62950 .13435 .03200 Uiso ? ? 1.00000 ? ?
H224 1.06945 .69036 .10978 .04300 Uiso ? ? 1.00000 ? ?
H225 .81721 .57981 .07145 .04000 Uiso ? ? 1.00000 ? ?
H226 .79190 .41220 .06462 .03200 Uiso ? ? 1.00000 ? ?
H101a .63223 -.13294 .15000 .05200 Uiso ? ? 1.00000 ? ?
H101b .74131 -.17121 .11281 .05200 Uiso ? ? 1.00000 ? ?
H102a .41452 -.20167 .25960 .03700 Uiso ? ? 1.00000 ? ?
H102b .45317 -.27002 .28678 .03700 Uiso ? ? 1.00000 ? ?
H103a .69754 -.26974 .38165 .02800 Uiso ? ? 1.00000 ? ?
H103b .79522 -.18690 .42179 .02800 Uiso ? ? 1.00000 ? ?
H104a .91603 -.01670 .20051 .04300 Uiso ? ? 1.00000 ? ?
H104b .96477 .03118 .25386 .04300 Uiso ? ? 1.00000 ? ?
H105a 1.07916 -.16633 .25437 .03500 Uiso ? ? 1.00000 ? ?
H105b 1.05543 -.24028 .28486 .03500 Uiso ? ? 1.00000 ? ?
H106a .64686 -.37751 .20205 .03300 Uiso ? ? 1.00000 ? ?
H106b .77841 -.36159 .24862 .03300 Uiso ? ? 1.00000 ? ?
H201a 1.17949 .13391 .20022 .03000 Uiso ? ? 1.00000 ? ?
H201b 1.26104 .12641 .25392 .03000 Uiso ? ? 1.00000 ? ?
H202a .91311 .30947 .27633 .02800 Uiso ? ? 1.00000 ? ?
H202b .94706 .25061 .30938 .02800 Uiso ? ? 1.00000 ? ?
H203a 1.31235 .30899 .42473 .02500 Uiso ? ? 1.00000 ? ?
H203b 1.20009 .23616 .38802 .02500 Uiso ? ? 1.00000 ? ?
H204a 1.58073 .32869 .26377 .03500 Uiso ? ? 1.00000 ? ?
H204b 1.55121 .25834 .28582 .03500 Uiso ? ? 1.00000 ? ?
H01a .80159 -.57724 .23079 .03400 Uiso ? ? 1.00000 ? ?
H01b .77140 -.64473 .18248 .03400 Uiso ? ? 1.00000 ? ?
H02a .49636 -.39847 .05348 .05600 Uiso ? ? 1.00000 ? ?
H02b .54603 -.34604 .00000 .05600 Uiso ? ? 1.00000 ? ?
H03a .30191 -.07574 .23171 .03300 Uiso ? ? 1.00000 ? ?
H03b .26524 -.14804 .17413 .03300 Uiso ? ? 1.00000 ? ?

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sm1 .01128(3) .00954(4) .01396(4) .00339(3) .00316(3) .00373(3)
Sm2 .01012(3) .00931(4) .00969(4) .00286(3) .00234(3) .00279(3)
C111 .0139(6) .0120(7) .0188(8) .0044(5) .0039(6) .0038(6)
S111 .01362(15) .01102(17) .01632(19) .00508(13) .00099(14) .00351(14)
O1111 .0192(6) .0137(6) .0211(7) .0084(5) .0013(5) .0020(5)
O1112 .0146(5) .0185(6) .0242(7) .0069(5) -.0010(5) .0038(5)
O1113 .0212(6) .0155(6) .0227(7) .0045(5) .0036(5) .0082(5)
C112 .0132(6) .0125(7) .0163(7) .0021(5) .0031(5) .0031(6)
S112 .01113(14) .01056(16) .01651(19) .00139(12) .00181(13) .00324(14)
O1121 .0164(5) .0107(5) .0191(6) .0030(4) .0008(5) .0030(5)
O1122 .0142(5) .0205(6) .0217(7) .0023(5) -.0014(5) .0018(5)
O1123 .0177(5) .0156(6) .0240(7) .0032(4) .0074(5) .0094(5)
C113 .0184(7) .0199(8) .0169(8) .0024(6) .0025(6) .0033(7)
C114 .0243(8) .0240(9) .0174(8) .0041(7) .0069(7) .0009(7)
C115 .0227(8) .0224(9) .0233(9) .0078(7) .0098(7) .0015(7)
C116 .0172(7) .0191(8) .0229(9) .0074(6) .0056(6) .0044(7)
O101 .0635(12) .0285(8) .0167(7) .0171(8) .0054(8) .0091(6)
O102 .0130(5) .0268(7) .0433(10) .0043(5) .0054(6) .0233(7)
O103 .0201(6) .0166(6) .0160(6) -.0022(5) .0013(5) .0054(5)
O104 .0298(7) .0249(8) .0421(10) .0054(6) .0169(7) .0192(7)
O105 .0170(6) .0207(7) .0406(9) .0098(5) .0120(6) .0168(6)
O106 .0205(6) .0137(6) .0272(7) .0052(5) -.0057(5) .0015(5)
C211 .0139(6) .0122(7) .0149(7) .0042(5) .0044(5) .0035(6)
S211 .01370(15) .01113(17) .01423(18) .00517(13) .00227(13) .00412(14)
O2111 .0192(5) .0130(5) .0160(6) .0078(4) .0035(4) .0032(5)
O2112 .0139(5) .0209(6) .0234(7) .0080(5) .0001(5) .0050(5)
O2113 .0215(6) .0147(6) .0203(6) .0043(5) .0046(5) .0091(5)
C212 .0134(6) .0128(7) .0134(7) .0027(5) .0039(5) .0019(6)
S212 .01078(14) .01119(16) .01156(17) .00109(12) .00184(12) .00226(13)
O2121 .0157(5) .0118(5) .0147(6) .0026(4) .0008(4) .0003(4)
O2122 .0135(5) .0222(7) .0149(6) .0024(5) -.0015(4) .0008(5)
O2123 .0164(5) .0173(6) .0199(6) .0022(4) .0059(5) .0087(5)
C213 .0189(7) .0217(9) .0134(7) .0031(6) .0048(6) .0027(6)
C214 .0259(9) .0244(9) .0167(8) .0049(7) .0110(7) .0023(7)
C215 .0220(8) .0240(9) .0219(9) .0072(7) .0123(7) .0036(7)
C216 .0172(7) .0209(8) .0224(9) .0088(6) .0091(6) .0062(7)
C221 .0188(7) .0206(8) .0136(7) .0045(6) .0011(6) .0052(6)
S221 .01635(17) .0186(2) .01330(18) -.00156(14) -.00036(14) .00380(16)
O2211 .0253(6) .0184(6) .0136(6) .0003(5) -.0025(5) .0048(5)
O2212 .0175(6) .0352(9) .0298(8) -.0057(6) .0023(6) .0065(7)
O2213 .0340(8) .0222(7) .0155(6) .0007(6) .0026(6) -.0007(5)
C222 .0213(7) .0182(8) .0116(7) .0020(6) .0017(6) .0051(6)
S222 .01503(16) .0240(2) .01314(18) -.00131(15) .00357(14) .00707(16)
O2221 .0152(5) .0288(7) .0149(6) .0033(5) .0040(4) .0107(5)
O2222 .0216(6) .0384(9) .0198(7) -.0103(6) .0019(5) .0124(6)
O2223 .0232(6) .0306(8) .0212(7) .0048(6) .0105(6) .0019(6)
C223 .0383(11) .0184(9) .0167(9) .0027(8) .0032(8) .0051(7)
C224 .0614(16) .0252(11) .0226(11) .0197(11) .0102(11) .0090(9)
C225 .0422(13) .0395(13) .0241(11) .0249(11) .0049(9) .0112(10)
C226 .0242(9) .0344(11) .0197(9) .0113(8) .0016(7) .0083(8)
O201 .0216(6) .0136(6) .0223(7) .0061(5) -.0003(5) .0027(5)
O202 .0149(5) .0208(6) .0273(7) .0057(5) .0088(5) .0137(6)
O203 .0184(5) .0184(6) .0129(6) -.0014(5) .0010(4) .0054(5)
O204 .0171(6) .0237(7) .0424(9) .0115(5) .0139(6) .0194(7)
O01 .0171(6) .0218(7) .0315(8) .0033(5) .0076(5) .0110(6)
O02 .0447(10) .0427(10) .0196(8) -.0023(8) .0132(7) .0070(7)
O03 .0190(6) .0183(6) .0263(7) .0024(5) .0017(5) .0066(6)
O04 .0341(16) .0214(14) .0265(16) .0014(12) .0117(13) .0074(12)
O05 .0336(15) .0228(14) .0259(15) .0089(12) .0110(13) .0067(12)
O06 .0322(15) .0210(14) .0205(14) .0071(11) .0029(12) .0068(11)
O07 .0341(16) .0279(16) .0173(14) .0030(13) -.0008(12) .0026(12)
O08 .0330(16) .0288(16) .0259(16) .0052(13) .0077(13) .0023(13)
O09 .044(2) .040(2) .0215(16) .0085(16) -.0039(14) .0030(15)
O010 .087(3) .048(3) .027(2) -.001(2) .025(2) -.0012(18)
O011 .078(4) .065(3) .060(3) .029(3) .014(3) .020(3)
O012 .095(4) .055(3) .047(3) .028(3) .045(3) .019(2)
O013 .031(3) .027(3) .029(3) -.001(2) .005(3) .012(3)
O014 .042(4) .046(4) .039(4) -.002(3) .009(3) .029(4)
O015 .040(4) .043(4) .044(5) .001(3) .011(3) .019(4)

# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag #<< enter YES for value to be published
Sm1 O1111 . . 2.4058(15) ?
Sm1 O1121 . . 2.4021(11) ?
Sm1 O101 . . 2.3756(16) ?
Sm1 O102 . . 2.4284(14) ?
Sm1 O103 . . 2.4365(16) ?
Sm1 O104 . . 2.4585(18) ?
Sm1 O105 . . 2.3847(15) ?
Sm1 O106 . . 2.4178(14) ?
Sm2 O2111 . . 2.3877(15) ?
Sm2 O2121 . . 2.3663(10) ?
Sm2 O2211 . . 2.4004(13) ?
Sm2 O2221 . . 2.4111(16) ?
Sm2 O201 . . 2.4527(13) ?
Sm2 O202 . . 2.4172(14) ?
Sm2 O203 . . 2.4574(15) ?
Sm2 O204 . . 2.3697(15) ?
C111 S111 . . 1.779(2) ?
C111 C112 . . 1.409(2) ?
C111 C116 . . 1.393(3) ?
S111 O1111 . . 1.4613(15) ?
S111 O1112 . . 1.4593(14) ?
S111 O1113 . . 1.4561(16) ?
C112 S112 . . 1.791(2) ?
C112 C113 . . 1.392(3) ?
S112 O1121 . . 1.4676(13) ?
S112 O1122 . . 1.4466(13) ?
S112 O1123 . . 1.4605(17) ?
C113 C114 . . 1.395(3) ?
C113 H113 . . .954 ?
C114 C115 . . 1.385(3) ?
C114 H114 . . .952 ?
C115 C116 . . 1.392(3) ?
C115 H115 . . .948 ?
C116 H116 . . .956 ?
O101 H101a . . .862 ?
O101 H101b . . 1.061 ?
O102 H102a . . .7903 ?
O102 H102b . . .7921 ?
O103 H103a . . .8478 ?
O103 H103b . . .8019 ?
O104 H104a . . .705 ?
O104 H104b . . .8413 ?
O105 H105a . . .7807 ?
O105 H105b . . .8257 ?
O106 H106a . . .8465 ?
O106 H106b . . .7814 ?
C211 S211 . . 1.7826(19) ?
C211 C212 . . 1.406(2) ?
C211 C216 . . 1.395(3) ?
S211 O2111 . . 1.4630(14) ?
S211 O2112 . . 1.4622(14) ?
S211 O2113 . . 1.4504(15) ?
C212 S212 . . 1.7939(19) ?
C212 C213 . . 1.399(3) ?
S212 O2121 . . 1.4741(12) ?
S212 O2122 . . 1.4493(13) ?
S212 O2123 . . 1.4505(16) ?
C213 C214 . . 1.388(3) ?
C213 H213 . . .9535 ?
C214 C215 . . 1.382(3) ?
C214 H214 . . .953 ?
C215 C216 . . 1.386(3) ?
C215 H215 . . .951 ?
C216 H216 . . .955 ?
C221 S221 . . 1.777(2) ?
C221 C222 . . 1.405(2) ?
C221 C226 . . 1.398(3) ?
S221 O2211 . . 1.4675(15) ?
S221 O2212 . . 1.4592(16) ?
S221 O2213 . . 1.4474(16) ?
C222 S222 . . 1.789(2) ?
C222 C223 . . 1.391(3) ?
S222 O2221 . . 1.4626(16) ?
S222 O2222 . . 1.4593(17) ?
S222 O2223 . . 1.4483(15) ?
C223 C224 . . 1.396(4) ?
C223 H223 . . .965 ?
C224 C225 . . 1.382(4) ?
C224 H224 . . .959 ?
C225 C226 . . 1.375(4) ?
C225 H225 . . .958 ?
C226 H226 . . .960 ?
O201 H201a . . .7530 ?
O201 H201b . . .8479 ?
O202 H202a . . .7985 ?
O202 H202b . . .7552 ?
O203 H203a . . .7774 ?
O203 H203b . . .8307 ?
O204 H204a . . .7768 ?
O204 H204b . . .8298 ?
O01 H01a . . .7712 ?
O01 H01b . . .8368 ?
O02 H02a . . .925 ?
O02 H02b . . .9434 ?
O03 H03a . . .7951 ?
O03 H03b . . .7539 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter YES for value to be published
O1111 Sm1 O1121 . . . 73.61(4) ?
O1111 Sm1 O101 . . . 83.85(6) ?
O1111 Sm1 O102 . . . 73.82(5) ?
O1111 Sm1 O103 . . . 112.73(5) ?
O1111 Sm1 O104 . . . 74.18(6) ?
O1111 Sm1 O105 . . . 141.72(5) ?
O1111 Sm1 O106 . . . 143.64(4) ?
O1121 Sm1 O101 . . . 143.38(5) ?
O1121 Sm1 O102 . . . 117.45(5) ?
O1121 Sm1 O103 . . . 70.60(4) ?
O1121 Sm1 O104 . . . 74.23(5) ?
O1121 Sm1 O105 . . . 81.30(5) ?
O1121 Sm1 O106 . . . 137.02(5) ?
O101 Sm1 O102 . . . 81.90(6) ?
O101 Sm1 O103 . . . 145.90(5) ?
O101 Sm1 O104 . . . 72.02(6) ?
O101 Sm1 O105 . . . 100.82(7) ?
O101 Sm1 O106 . . . 76.28(6) ?
O102 Sm1 O103 . . . 75.16(5) ?
O102 Sm1 O104 . . . 140.39(6) ?
O102 Sm1 O105 . . . 144.38(5) ?
O102 Sm1 O106 . . . 73.46(5) ?
O103 Sm1 O104 . . . 139.80(5) ?
O103 Sm1 O105 . . . 84.47(6) ?
O103 Sm1 O106 . . . 73.23(5) ?
O104 Sm1 O105 . . . 71.42(6) ?
O104 Sm1 O106 . . . 125.74(6) ?
O105 Sm1 O106 . . . 72.81(5) ?
O2111 Sm2 O2121 . . . 74.29(4) ?
O2111 Sm2 O2211 . . . 83.95(5) ?
O2111 Sm2 O2221 . . . 74.50(5) ?
O2111 Sm2 O201 . . . 144.83(4) ?
O2111 Sm2 O202 . . . 73.91(5) ?
O2111 Sm2 O203 . . . 118.42(5) ?
O2111 Sm2 O204 . . . 138.95(5) ?
O2121 Sm2 O2211 . . . 151.25(5) ?
O2121 Sm2 O2221 . . . 83.95(4) ?
O2121 Sm2 O201 . . . 136.46(5) ?
O2121 Sm2 O202 . . . 111.67(5) ?
O2121 Sm2 O203 . . . 72.45(4) ?
O2121 Sm2 O204 . . . 78.99(5) ?
O2211 Sm2 O2221 . . . 72.10(4) ?
O2211 Sm2 O201 . . . 70.86(5) ?
O2211 Sm2 O202 . . . 79.02(5) ?
O2211 Sm2 O203 . . . 135.68(4) ?
O2211 Sm2 O204 . . . 107.43(5) ?
O2221 Sm2 O201 . . . 117.95(5) ?
O2221 Sm2 O202 . . . 138.88(5) ?
O2221 Sm2 O203 . . . 147.27(4) ?
O2221 Sm2 O204 . . . 72.17(6) ?
O201 Sm2 O202 . . . 77.40(5) ?
O201 Sm2 O203 . . . 70.25(5) ?
O201 Sm2 O204 . . . 73.85(5) ?
O202 Sm2 O203 . . . 72.54(5) ?
O202 Sm2 O204 . . . 146.15(6) ?
O203 Sm2 O204 . . . 81.13(6) ?
S111 C111 C112 . . . 124.83(15) ?
S111 C111 C116 . . . 115.57(13) ?
C112 C111 C116 . . . 119.60(18) ?
C111 S111 O1111 . . . 106.74(9) ?
C111 S111 O1112 . . . 105.93(9) ?
C111 S111 O1113 . . . 108.38(8) ?
O1111 S111 O1112 . . . 111.17(8) ?
O1111 S111 O1113 . . . 112.45(9) ?
O1112 S111 O1113 . . . 111.78(9) ?
Sm1 O1111 S111 . . . 162.29(9) ?
C111 C112 S112 . . . 125.65(15) ?
C111 C112 C113 . . . 118.88(17) ?
S112 C112 C113 . . . 115.36(13) ?
C112 S112 O1121 . . . 105.13(8) ?
C112 S112 O1122 . . . 106.96(8) ?
C112 S112 O1123 . . . 108.64(9) ?
O1121 S112 O1122 . . . 111.90(9) ?
O1121 S112 O1123 . . . 111.26(8) ?
O1122 S112 O1123 . . . 112.52(8) ?
Sm1 O1121 S112 . . . 142.89(9) ?
C112 C113 C114 . . . 121.09(18) ?
C112 C113 H113 . . . 119.4 ?
C114 C113 H113 . . . 119.5 ?
C113 C114 C115 . . . 119.8(2) ?
C113 C114 H114 . . . 120.3 ?
C115 C114 H114 . . . 119.9 ?
C114 C115 C116 . . . 119.7(2) ?
C114 C115 H115 . . . 120.0 ?
C116 C115 H115 . . . 120.3 ?
C111 C116 C115 . . . 120.84(18) ?
C111 C116 H116 . . . 119.3 ?
C115 C116 H116 . . . 119.8 ?
Sm1 O101 H101a . . . 100.24 ?
Sm1 O101 H101b . . . 124.27 ?
H101a O101 H101b . . . 91.90 ?
Sm1 O102 H102a . . . 125.42 ?
Sm1 O102 H102b . . . 126.23 ?
H102a O102 H102b . . . 108.34 ?
Sm1 O103 H103a . . . 121.33 ?
Sm1 O103 H103b . . . 122.69 ?
H103a O103 H103b . . . 104.67 ?
Sm1 O104 H104a . . . 126.76 ?
Sm1 O104 H104b . . . 124.89 ?
H104a O104 H104b . . . 87.15 ?
Sm1 O105 H105a . . . 116.96 ?
Sm1 O105 H105b . . . 129.38 ?
H105a O105 H105b . . . 110.57 ?
Sm1 O106 H106a . . . 134.06 ?
Sm1 O106 H106b . . . 120.48 ?
H106a O106 H106b . . . 104.76 ?
S211 C211 C212 . . . 124.67(14) ?
S211 C211 C216 . . . 115.88(13) ?
C212 C211 C216 . . . 119.45(17) ?
C211 S211 O2111 . . . 106.34(9) ?
C211 S211 O2112 . . . 105.88(9) ?
C211 S211 O2113 . . . 108.09(8) ?
O2111 S211 O2112 . . . 110.74(8) ?
O2111 S211 O2113 . . . 113.45(9) ?
O2112 S211 O2113 . . . 111.86(9) ?
Sm2 O2111 S211 . . . 159.23(9) ?
C211 C212 S212 . . . 125.64(14) ?
C211 C212 C213 . . . 118.96(17) ?
S212 C212 C213 . . . 115.35(13) ?
C212 S212 O2121 . . . 104.85(7) ?
C212 S212 O2122 . . . 106.74(8) ?
C212 S212 O2123 . . . 108.22(9) ?
O2121 S212 O2122 . . . 111.08(8) ?
O2121 S212 O2123 . . . 112.34(8) ?
O2122 S212 O2123 . . . 113.07(8) ?
Sm2 O2121 S212 . . . 145.47(9) ?
C212 C213 C214 . . . 120.66(17) ?
C212 C213 H213 . . . 119.5 ?
C214 C213 H213 . . . 119.8 ?
C213 C214 C215 . . . 120.3(2) ?
C213 C214 H214 . . . 119.9 ?
C215 C214 H214 . . . 119.8 ?
C214 C215 C216 . . . 119.8(2) ?
C214 C215 H215 . . . 120.2 ?
C216 C215 H215 . . . 120.1 ?
C211 C216 C215 . . . 120.88(18) ?
C211 C216 H216 . . . 119.7 ?
C215 C216 H216 . . . 119.5 ?
S221 C221 C222 . . . 124.57(16) ?
S221 C221 C226 . . . 116.42(14) ?
C222 C221 C226 . . . 119.0(2) ?
C221 S221 O2211 . . . 105.50(8) ?
C221 S221 O2212 . . . 104.86(10) ?
C221 S221 O2213 . . . 109.49(10) ?
O2211 S221 O2212 . . . 111.64(10) ?
O2211 S221 O2213 . . . 112.80(10) ?
O2212 S221 O2213 . . . 112.02(9) ?
Sm2 O2211 S221 . . . 154.77(9) ?
C221 C222 S222 . . . 124.36(16) ?
C221 C222 C223 . . . 119.1(2) ?
S222 C222 C223 . . . 116.55(15) ?
C222 S222 O2221 . . . 107.90(9) ?
C222 S222 O2222 . . . 105.11(10) ?
C222 S222 O2223 . . . 107.00(8) ?
O2221 S222 O2222 . . . 110.81(8) ?
O2221 S222 O2223 . . . 112.84(10) ?
O2222 S222 O2223 . . . 112.68(9) ?
Sm2 O2221 S222 . . . 139.73(7) ?
C222 C223 C224 . . . 121.1(2) ?
C222 C223 H223 . . . 119.2 ?
C224 C223 H223 . . . 119.8 ?
C223 C224 C225 . . . 119.4(2) ?
C223 C224 H224 . . . 120.6 ?
C225 C224 H224 . . . 120.0 ?
C224 C225 C226 . . . 120.2(3) ?
C224 C225 H225 . . . 119.8 ?
C226 C225 H225 . . . 120.0 ?
C221 C226 C225 . . . 121.2(2) ?
C221 C226 H226 . . . 119.6 ?
C225 C226 H226 . . . 119.2 ?
Sm2 O201 H201a . . . 120.12 ?
Sm2 O201 H201b . . . 125.31 ?
H201a O201 H201b . . . 97.68 ?
Sm2 O202 H202a . . . 120.87 ?
Sm2 O202 H202b . . . 130.74 ?
H202a O202 H202b . . . 103.37 ?
Sm2 O203 H203a . . . 127.30 ?
Sm2 O203 H203b . . . 118.94 ?
H203a O203 H203b . . . 103.27 ?
Sm2 O204 H204a . . . 128.12 ?
Sm2 O204 H204b . . . 137.53 ?
H204a O204 H204b . . . 94.17 ?
H01a O01 H01b . . . 89.38 ?
H02a O02 H02b . . . 104.88 ?
H03a O03 H03b . . . 111.6 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag #<< enter YES for value to be published
? ? ? ? ? ? ? ? ? ?

_reflns_limit_h_min              0
_reflns_limit_h_max              14
_reflns_limit_k_min              -24
_reflns_limit_k_max              23
_reflns_limit_l_min              -33
_reflns_limit_l_max              32
_reflns_number_observed          ?
_reflns_d_resolution_high        .583
_reflns_d_resolution_low         12.582

_diffrn_reflns_av_sigmaI/netI    .043
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      150
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'CCD area detector'

_refine_ls_extinction_expression ?
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .037
_refine_ls_wR_factor_all         .037
_refine_ls_goodness_of_fit_all   1.152
_refine_ls_shift/su_mean         .001
#===END

# Attachment 'rh238.cif'

########################################
# #
# CIF generated by the Xtal System #
# #
########################################

#=======================================================================
# Data block for single structure (one for each study in the paper)
#=======================================================================

data_rh238
_database_code_depnum_ccdc_archive 'CCDC 609835'

# 2. EXPERIMENTAL DATA
#---------------------

_chemical_formula_sum            'C18 H44 Eu2 O34 S6'
_chemical_formula_moiety         '2(C6 H16 Eu O12 S2), C6 H4 O6 S2,4(H2 O)'

_chemical_formula_weight         1300.83
_chemical_melting_point          ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P_1_21/m_1
_symmetry_space_group_name_Hall  -p_2yb

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

_cell_length_a                   7.7426(5)
_cell_length_b                   34.467(3)
_cell_length_c                   8.5532(5)
_cell_angle_alpha                90.00000
_cell_angle_beta                 111.1740(10)
_cell_angle_gamma                90.00000
_cell_volume                     2128.4(3)
_cell_formula_units_Z            2

_exptl_crystal_density_diffrn    2.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073

_cell_measurement_reflns_used    8192
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      37.1
_cell_measurement_temperature    150

_exptl_absorpt_coefficient_mu    3.32
_exptl_crystal_description       prism
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .14
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colourless

_diffrn_measurement_device_type  
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS; Sheldrick, 1996
;
_exptl_absorpt_correction_T_min  .49
_exptl_absorpt_correction_T_max  .77

_diffrn_reflns_number            43284
_reflns_number_total             11278
_reflns_Friedel_coverage         0
_reflns_number_gt                11024
_reflns_threshold_expression     'F > 4.00 sig(F )'

_diffrn_reflns_theta_max         37.53
_diffrn_reflns_theta_full        37.5
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  .030
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .03
_refine_ls_wR_factor_ref         .06
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_number_reflns         10193
_refine_ls_number_parameters     374
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/(sig^2(F) + .002F^2)
;

_refine_ls_hydrogen_treatment    refall
_refine_ls_shift/su_max          .014
_refine_diff_density_min         -2.82
_refine_diff_density_max         1.56

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?

# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    xtal
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'

# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 36 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 88 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 68 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
S ? 0 12 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Eu ? 0 4 -.542 3.669 'Int Tables Vol IV Tables 2.2B and 2.3.1'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu .667370(10) .116720(4) .452400(10) .00845(5) Uani ? ? 1.00000 ? ?
C11 .2458(3) .05531(7) .0530(3) .0124(7) Uani ? ? 1.00000 ? ?
S11 .23322(7) .10690(2) .05570(7) .01139(18) Uani ? ? 1.00000 ? ?
O111 .3894(3) .11975(5) .2028(3) .0140(6) Uani ? ? 1.00000 ? ?
O112 .2503(3) .11973(6) -.1006(3) .0176(7) Uani ? ? 1.00000 ? ?
O113 .0542(3) .11785(5) .0632(3) .0168(7) Uani ? ? 1.00000 ? ?
C12 .2674(3) .03090(6) .1931(3) .0113(7) Uani ? ? 1.00000 ? ?
S12 .28807(7) .04796(2) .39681(6) .01018(17) Uani ? ? 1.00000 ? ?
O121 .4744(2) .06486(5) .4678(2) .0126(5) Uani ? ? 1.00000 ? ?
O122 .2706(3) .01446(6) .4920(2) .0168(6) Uani ? ? 1.00000 ? ?
O123 .1423(3) .07649(6) .3763(3) .0172(7) Uani ? ? 1.00000 ? ?
C13 .2791(4) -.00891(8) .1767(3) .0184(9) Uani ? ? 1.00000 ? ?
C14 .2685(5) -.02524(8) .0234(4) .0244(11) Uani ? ? 1.00000 ? ?
C15 .2460(5) -.00177(9) -.1131(4) .0250(11) Uani ? ? 1.00000 ? ?
C16 .2352(4) .03850(8) -.0987(3) .0199(9) Uani ? ? 1.00000 ? ?
C21 .9903(5) .25000 -.0350(4) .0155(11) Uani ? ? 1.00000 ? ?
S21 .88160(11) .25000 .11829(10) .0130(3) Uani ? ? 1.00000 ? ?
O211 .7737(3) .21451(7) .0957(3) .0239(8) Uani ? ? 1.00000 ? ?
O212 1.0357(4) .25000 .2808(3) .0174(9) Uani ? ? 1.00000 ? ?
C22 .8946(5) .25000 -.2108(4) .0139(10) Uani ? ? 1.00000 ? ?
S22 .64959(11) .25000 -.31250(9) .0107(2) Uani ? ? 1.00000 ? ?
O221 .5817(3) .21497(6) -.2600(2) .0171(6) Uani ? ? 1.00000 ? ?
O222 .6129(4) .25000 -.4939(3) .0158(9) Uani ? ? 1.00000 ? ?
C23 .9978(6) .25000 -.3159(5) .0269(17) Uani ? ? 1.00000 ? ?
C24 1.1887(6) .25000 -.2518(7) .032(2) Uani ? ? 1.00000 ? ?
C25 1.2815(6) .25000 -.0798(8) .038(2) Uani ? ? 1.00000 ? ?
C26 1.1820(6) .25000 .0284(6) .031(2) Uani ? ? 1.00000 ? ?
O01 .6675(3) .18235(5) .3469(3) .0163(6) Uani ? ? 1.00000 ? ?
O02 .7753(3) .10862(7) .2253(2) .0161(7) Uani ? ? 1.00000 ? ?
O03 .8628(3) .05931(5) .5123(3) .0154(6) Uani ? ? 1.00000 ? ?
O04 .4616(3) .15305(6) .5427(2) .0156(6) Uani ? ? 1.00000 ? ?
O05 .7569(3) .11133(7) .7513(2) .0183(7) Uani ? ? 1.00000 ? ?
O06 .9801(3) .14015(7) .5773(3) .0181(7) Uani ? ? 1.00000 ? ?
O07 .1169(3) .17083(6) .3490(3) .0185(7) Uani ? ? 1.00000 ? ?
O08 .5961(3) .14698(6) .9419(2) .0163(7) Uani ? ? 1.00000 ? ?
H13 .308(7) -.0247(18) .266(7) .039(14) Uiso ? ? 1.00000 ? ?
H14 .277(7) -.0531(15) .030(6) .025(11) Uiso ? ? 1.00000 ? ?
H15 .234(7) -.0131(18) -.209(6) .034(14) Uiso ? ? 1.00000 ? ?
H16 .215(8) .0599(18) -.191(7) .041(16) Uiso ? ? 1.00000 ? ?
H23 .933(9) .25000 -.434(8) .021(15) Uiso ? ? 1.00000 ? ?
H24 1.255(13) .25000 -.335(12) .05(3) Uiso ? ? 1.00000 ? ?
H25 1.411(12) .25000 -.038(11) .04(2) Uiso ? ? 1.00000 ? ?
H26 1.242(10) .25000 .157(9) .022(16) Uiso ? ? 1.00000 ? ?
H01a .737(8) .1865(19) .279(7) .045(16) Uiso ? ? 1.00000 ? ?
H01b .646(6) .1988(13) .406(6) .015(9) Uiso ? ? 1.00000 ? ?
H02a .729(7) .1233(14) .140(7) .024(8) Uiso ? ? 1.00000 ? ?
H02b .855(7) .0992(16) .232(6) .027(9) Uiso ? ? 1.00000 ? ?
H03a .965(7) .0610(16) .490(7) .031(13) Uiso ? ? 1.00000 ? ?
H03b .843(7) .040(2) .536(7) .038(16) Uiso ? ? 1.00000 ? ?
H04a .353(6) .1610(12) .480(5) .012(9) Uiso ? ? 1.00000 ? ?
H04b .506(7) .1713(15) .604(6) .026(12) Uiso ? ? 1.00000 ? ?
H05a .863(6) .1109(12) .848(6) .011(6) Uiso ? ? 1.00000 ? ?
H05b .694(7) .1190(11) .800(6) .012(7) Uiso ? ? 1.00000 ? ?
H06a 1.044(6) .1354(14) .649(6) .015(9) Uiso ? ? 1.00000 ? ?
H06b 1.024(6) .1465(14) .505(6) .017(10) Uiso ? ? 1.00000 ? ?
H07a .068(7) .1520(14) .240(6) .024(8) Uiso ? ? 1.00000 ? ?
H07b .080(7) .1950(16) .328(6) .030(9) Uiso ? ? 1.00000 ? ?
H08a .485(7) .1476(14) .930(6) .020(7) Uiso ? ? 1.00000 ? ?
H08b .615(7) .1737(15) .938(6) .024(8) Uiso ? ? 1.00000 ? ?

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Eu .00799(6) .00938(6) .00751(6) -.00001(3) .00224(4) .00000(3)
C11 .0139(8) .0118(8) .0106(7) -.0006(6) .0034(6) .0002(6)
S11 .00921(19) .0141(2) .00911(19) -.00078(15) .00124(15) .00188(16)
O111 .0118(7) .0156(7) .0105(7) -.0015(5) -.0010(5) .0003(5)
O112 .0172(8) .0229(9) .0110(7) -.0026(6) .0029(6) .0033(6)
O113 .0105(7) .0193(9) .0191(9) .0032(5) .0034(6) .0012(6)
C12 .0113(7) .0112(8) .0116(7) -.0017(6) .0044(6) -.0022(6)
S12 .01005(19) .0113(2) .01006(18) -.00124(15) .00465(15) -.00044(15)
O121 .0110(6) .0132(7) .0125(6) -.0035(5) .0027(5) .0006(5)
O122 .0230(8) .0141(7) .0150(7) -.0056(6) .0089(6) .0016(6)
O123 .0140(7) .0212(8) .0171(7) .0040(6) .0064(6) -.0004(6)
C13 .0256(11) .0133(9) .0179(10) -.0014(8) .0098(9) -.0019(7)
C14 .0377(16) .0133(10) .0230(11) -.0044(10) .0117(11) -.0073(9)
C15 .0383(16) .0207(12) .0167(10) -.0032(11) .0108(10) -.0064(9)
C16 .0279(12) .0186(11) .0123(9) .0006(9) .0062(8) -.0025(8)
C21 .0132(12) .0193(14) .0141(12) .00000 .0050(10) .00000
S21 .0132(3) .0157(3) .0096(3) .00000 .0035(2) .00000
O211 .0302(10) .0274(10) .0156(8) -.0156(8) .0103(7) -.0040(7)
O212 .0170(11) .0179(11) .0124(9) .00000 -.0007(8) .00000
C22 .0123(11) .0144(12) .0173(12) .00000 .0081(10) .00000
S22 .0134(3) .0100(3) .0097(3) .00000 .0052(2) .00000
O221 .0182(8) .0169(8) .0155(7) -.0056(6) .0050(6) .0022(6)
O222 .0242(12) .0136(10) .0104(9) .00000 .0072(8) .00000
C23 .0214(16) .047(3) .0165(15) .00000 .0116(13) .00000
C24 .0165(16) .057(3) .028(2) .00000 .0135(15) .00000
C25 .0115(15) .067(4) .037(3) .00000 .0124(16) .00000
C26 .0119(14) .058(3) .0210(17) .00000 .0052(12) .00000
O01 .0258(9) .0097(7) .0170(7) -.0004(6) .0119(7) .0014(6)
O02 .0135(7) .0248(9) .0114(7) .0044(6) .0063(6) .0028(6)
O03 .0153(7) .0106(7) .0229(8) .0023(5) .0102(6) .0040(6)
O04 .0125(7) .0191(8) .0141(7) .0044(6) .0033(5) -.0025(6)
O05 .0137(8) .0304(10) .0100(7) .0057(7) .0033(6) .0006(6)
O06 .0117(7) .0240(9) .0142(7) -.0058(6) -.0005(6) .0011(6)
O07 .0166(8) .0161(8) .0214(8) .0030(6) .0050(6) .0041(6)
O08 .0171(8) .0194(8) .0134(7) -.0031(6) .0066(6) .0015(6)

# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag #<< enter YES for value to be published
Eu O111 . . 2.4253(17) ?
Eu O121 . . 2.3634(19) ?
Eu O01 . . 2.436(2) ?
Eu O02 . . 2.392(2) ?
Eu O03 . . 2.4305(19) ?
Eu O04 . . 2.365(2) ?
Eu O05 . . 2.402(2) ?
Eu O06 . . 2.4057(19) ?
C11 S11 . . 1.782(2) ?
C11 C12 . . 1.423(3) ?
C11 C16 . . 1.396(4) ?
S11 O111 . . 1.4635(18) ?
S11 O112 . . 1.459(3) ?
S11 O113 . . 1.460(2) ?
C12 S12 . . 1.790(2) ?
C12 C13 . . 1.386(3) ?
S12 O121 . . 1.4685(17) ?
S12 O122 . . 1.447(2) ?
S12 O123 . . 1.459(2) ?
C13 C14 . . 1.402(5) ?
C13 H13 . . .90(6) ?
C14 C15 . . 1.379(5) ?
C14 H14 . . .96(5) ?
C15 C16 . . 1.399(4) ?
C15 H15 . . .89(6) ?
C16 H16 . . 1.05(6) ?
C21 S21 . . 1.795(4) ?
C21 C22 . . 1.416(5) ?
C21 C26 . . 1.384(5) ?
S21 O211 . . 1.454(3) ?
S21 O212 . . 1.469(2) ?
S21 O211 . 4 1.454(3) ?
C22 S22 . . 1.779(3) ?
C22 C23 . . 1.402(7) ?
S22 O221 . . 1.451(2) ?
S22 O222 . . 1.473(3) ?
S22 O221 . 4 1.451(2) ?
C23 C24 . . 1.378(6) ?
C23 H23 . . .95(6) ?
C24 C25 . . 1.385(8) ?
C24 H24 . . 1.01(12) ?
C25 C26 . . 1.401(9) ?
C25 H25 . . .93(9) ?
C26 H26 . . 1.02(7) ?
O01 H01a . . .94(7) ?
O01 H01b . . .81(5) ?
O02 H02a . . .86(5) ?
O02 H02b . . .68(6) ?
O03 H03a . . .88(6) ?
O03 H03b . . .73(7) ?
O04 H04a . . .86(4) ?
O04 H04b . . .81(5) ?
O05 H05a . . .94(4) ?
O05 H05b . . .79(6) ?
O06 H06a . . .65(4) ?
O06 H06b . . .83(5) ?
O07 H07a . . 1.09(5) ?
O07 H07b . . .88(5) ?
O08 H08a . . .83(5) ?
O08 H08b . . .93(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter YES for value to be published
O111 Eu O121 . . . 72.77(6) ?
O111 Eu O01 . . . 75.69(6) ?
O111 Eu O02 . . . 75.48(7) ?
O111 Eu O03 . . . 120.50(6) ?
O111 Eu O04 . . . 77.09(7) ?
O111 Eu O05 . . . 139.76(8) ?
O111 Eu O06 . . . 143.82(8) ?
O121 Eu O01 . . . 143.88(6) ?
O121 Eu O02 . . . 111.73(7) ?
O121 Eu O03 . . . 74.37(7) ?
O121 Eu O04 . . . 82.43(7) ?
O121 Eu O05 . . . 80.06(7) ?
O121 Eu O06 . . . 141.65(6) ?
O01 Eu O02 . . . 76.15(8) ?
O01 Eu O03 . . . 138.66(8) ?
O01 Eu O04 . . . 73.71(8) ?
O01 Eu O05 . . . 115.31(7) ?
O01 Eu O06 . . . 73.61(7) ?
O02 Eu O03 . . . 72.70(8) ?
O02 Eu O04 . . . 143.25(7) ?
O02 Eu O05 . . . 143.53(7) ?
O02 Eu O06 . . . 78.98(7) ?
O03 Eu O04 . . . 143.50(8) ?
O03 Eu O05 . . . 78.14(8) ?
O03 Eu O06 . . . 74.31(7) ?
O04 Eu O05 . . . 70.28(7) ?
O04 Eu O06 . . . 111.47(7) ?
O05 Eu O06 . . . 72.32(8) ?
S11 C11 C12 . . . 124.70(18) ?
S11 C11 C16 . . . 116.16(19) ?
C12 C11 C16 . . . 119.1(2) ?
C11 S11 O111 . . . 106.32(10) ?
C11 S11 O112 . . . 105.51(12) ?
C11 S11 O113 . . . 108.40(12) ?
O111 S11 O112 . . . 112.06(13) ?
O111 S11 O113 . . . 112.75(13) ?
O112 S11 O113 . . . 111.33(13) ?
Eu O111 S11 . . . 159.83(12) ?
C11 C12 S12 . . . 124.56(17) ?
C11 C12 C13 . . . 119.5(2) ?
S12 C12 C13 . . . 115.96(19) ?
C12 S12 O121 . . . 105.17(11) ?
C12 S12 O122 . . . 106.96(11) ?
C12 S12 O123 . . . 108.12(11) ?
O121 S12 O122 . . . 111.19(10) ?
O121 S12 O123 . . . 112.59(11) ?
O122 S12 O123 . . . 112.34(14) ?
Eu O121 S12 . . . 145.43(10) ?
C12 C13 C14 . . . 120.6(3) ?
C12 C13 H13 . . . 121(4) ?
C14 C13 H13 . . . 118(4) ?
C13 C14 C15 . . . 120.2(3) ?
C13 C14 H14 . . . 111(3) ?
C15 C14 H14 . . . 128(3) ?
C14 C15 C16 . . . 120.0(3) ?
C14 C15 H15 . . . 118(4) ?
C16 C15 H15 . . . 122(4) ?
C11 C16 C15 . . . 120.6(3) ?
C11 C16 H16 . . . 111(3) ?
C15 C16 H16 . . . 129(3) ?
S21 C21 C22 . . . 124.9(3) ?
S21 C21 C26 . . . 115.7(3) ?
C22 C21 C26 . . . 119.4(4) ?
C21 S21 O211 . . . 107.54(12) ?
C21 S21 O212 . . . 104.86(17) ?
C21 S21 O211 . . 4 107.54(12) ?
O211 S21 O212 . . . 110.90(10) ?
O211 S21 O211 . . 4 114.53(15) ?
O212 S21 O211 . . 4 110.90(10) ?
C21 C22 S22 . . . 125.1(3) ?
C21 C22 C23 . . . 118.7(3) ?
S22 C22 C23 . . . 116.1(3) ?
C22 S22 O221 . . . 106.87(10) ?
C22 S22 O222 . . . 106.31(18) ?
C22 S22 O221 . . 4 106.87(10) ?
O221 S22 O222 . . . 111.86(10) ?
O221 S22 O221 . . 4 112.59(14) ?
O222 S22 O221 . . 4 111.86(10) ?
C22 C23 C24 . . . 121.5(4) ?
C22 C23 H23 . . . 118(5) ?
C24 C23 H23 . . . 120(5) ?
C23 C24 C25 . . . 119.6(5) ?
C23 C24 H24 . . . 117(5) ?
C25 C24 H24 . . . 123(5) ?
C24 C25 C26 . . . 120.2(4) ?
C24 C25 H25 . . . 118(6) ?
C26 C25 H25 . . . 121(6) ?
C21 C26 C25 . . . 120.6(4) ?
C21 C26 H26 . . . 115(5) ?
C25 C26 H26 . . . 124(5) ?
Eu O01 H01a . . . 117(4) ?
Eu O01 H01b . . . 113(4) ?
H01a O01 H01b . . . 125(5) ?
Eu O02 H02a . . . 118(4) ?
Eu O02 H02b . . . 124(5) ?
H02a O02 H02b . . . 116(7) ?
Eu O03 H03a . . . 116(4) ?
Eu O03 H03b . . . 129(5) ?
H03a O03 H03b . . . 115(6) ?
Eu O04 H04a . . . 126(3) ?
Eu O04 H04b . . . 117(4) ?
H04a O04 H04b . . . 104(4) ?
Eu O05 H05a . . . 140(4) ?
Eu O05 H05b . . . 122(3) ?
H05a O05 H05b . . . 93(5) ?
Eu O06 H06a . . . 129(5) ?
Eu O06 H06b . . . 112(3) ?
H06a O06 H06b . . . 113(6) ?
H07a O07 H07b . . . 114(4) ?
H08a O08 H08b . . . 98(5) ?

_exptl_crystal_F_000             1292

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?

_reflns_limit_h_min              0
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              58
_reflns_limit_l_min              -14
_reflns_limit_l_max              13
_reflns_number_observed          ?
_reflns_d_resolution_high        .583
_reflns_d_resolution_low         8.602

_diffrn_reflns_av_sigmaI/netI    .018
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      150
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'CCD area detector'

_refine_ls_extinction_expression ?
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .042
_refine_ls_wR_factor_all         .103
_refine_ls_goodness_of_fit_all   1.777
_refine_ls_shift/su_mean         .001

#===END

# Attachment 'rh239.cif'

########################################
# #
# CIF generated by the Xtal System #
# #
########################################

data_rh239
_database_code_depnum_ccdc_archive 'CCDC 609836'

# 2. EXPERIMENTAL DATA
#---------------------

_chemical_formula_sum            'C18 H44 O34 S6 Tb2'
_chemical_formula_moiety         '2(C6 H16 Tb O12 S2), C6 H4 O6 S2,4(H2 O)'

_chemical_formula_weight         1314.76
_chemical_melting_point          ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P_1_21/m_1
_symmetry_space_group_name_Hall  -p_2yb

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

_cell_length_a                   7.7246(4)
_cell_length_b                   34.366(2)
_cell_length_c                   8.5388(4)
_cell_angle_alpha                90.00000
_cell_angle_beta                 111.3270(10)
_cell_angle_gamma                90.00000
_cell_volume                     2111.5(2)
_cell_formula_units_Z            2

_exptl_crystal_density_diffrn    2.068
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073

_cell_measurement_reflns_used    7947
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      37.4
_cell_measurement_temperature    150

_exptl_absorpt_coefficient_mu    3.725
_exptl_crystal_description       prism
_exptl_crystal_size_max          .16
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .14
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colourless

_diffrn_measurement_device_type  
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS; Sheldrick, 1996
;
_exptl_absorpt_correction_T_min  .63
_exptl_absorpt_correction_T_max  .79

_diffrn_reflns_number            43562
_reflns_number_total             11240
_reflns_Friedel_coverage         0
_reflns_number_gt                9838
_reflns_threshold_expression     'F > 4.00 sig(F )'

_diffrn_reflns_theta_max         37.5
_diffrn_reflns_theta_full        37.5
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  .040
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0

_diffrn_standards_decay_%        0

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .035
_refine_ls_wR_factor_ref         .051
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_number_reflns         9838
_refine_ls_number_parameters     286
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/(sig^2(F) + .0006F^2)
;
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          .007
_refine_diff_density_min         -1.456
_refine_diff_density_max         1.799

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?

# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    xtal
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'

# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 36 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 88 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 68 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
S ? 0 12 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Tb ? 0 4 -.591 4.151 'Int Tables Vol IV Tables 2.2B and 2.3.1'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb .66569(2) .116740(6) .450950(10) .00910(4) Uani ? ? 1.00000 ? ?
C11 .2447(4) .05503(8) .0527(3) .0128(9) Uani ? ? 1.00000 ? ?
S11 .23168(9) .10696(2) .05518(8) .0120(2) Uani ? ? 1.00000 ? ?
O111 .3887(3) .11997(6) .2025(3) .0137(7) Uani ? ? 1.00000 ? ?
O112 .2473(3) .11983(7) -.1020(3) .0183(9) Uani ? ? 1.00000 ? ?
O113 .0527(3) .11776(7) .0633(3) .0174(8) Uani ? ? 1.00000 ? ?
C12 .2670(4) .03096(8) .1934(3) .0117(9) Uani ? ? 1.00000 ? ?
S12 .28842(9) .04799(2) .39725(8) .0105(2) Uani ? ? 1.00000 ? ?
O121 .4747(3) .06538(6) .4673(3) .0134(7) Uani ? ? 1.00000 ? ?
O122 .2738(4) .01423(7) .4934(3) .0179(8) Uani ? ? 1.00000 ? ?
O123 .1415(3) .07621(7) .3766(3) .0178(8) Uani ? ? 1.00000 ? ?
C13 .2801(5) -.00907(9) .1769(4) .0188(11) Uani ? ? 1.00000 ? ?
C14 .2691(6) -.02555(10) .0244(5) .0250(13) Uani ? ? 1.00000 ? ?
C15 .2446(6) -.00191(11) -.1144(4) .0265(14) Uani ? ? 1.00000 ? ?
C16 .2341(5) .03836(10) -.0995(4) .0210(12) Uani ? ? 1.00000 ? ?
C21 .9878(6) .25000 -.0364(5) .0153(14) Uani ? ? 1.00000 ? ?
S21 .87986(14) .25000 .11673(12) .0135(3) Uani ? ? 1.00000 ? ?
O211 .7715(4) .21451(8) .0946(3) .0255(11) Uani ? ? 1.00000 ? ?
O212 1.0347(5) .25000 .2800(4) .0177(12) Uani ? ? 1.00000 ? ?
C22 .8917(6) .25000 -.2133(5) .0143(13) Uani ? ? 1.00000 ? ?
S22 .64619(14) .25000 -.31541(12) .0112(3) Uani ? ? 1.00000 ? ?
O221 .5785(3) .21480(7) -.2634(3) .0180(8) Uani ? ? 1.00000 ? ?
O222 .6095(5) .25000 -.4962(4) .0163(11) Uani ? ? 1.00000 ? ?
C23 .9936(7) .25000 -.3186(7) .027(2) Uani ? ? 1.00000 ? ?
C24 1.1866(8) .25000 -.2532(8) .036(3) Uani ? ? 1.00000 ? ?
C25 1.2811(7) .25000 -.0814(8) .043(3) Uani ? ? 1.00000 ? ?
C26 1.1819(7) .25000 .0263(7) .030(2) Uani ? ? 1.00000 ? ?
O01 .6655(4) .18178(6) .3453(3) .0171(8) Uani ? ? 1.00000 ? ?
O02 .7727(3) .10873(7) .2261(3) .0163(8) Uani ? ? 1.00000 ? ?
O03 .8602(3) .05971(6) .5120(3) .0167(8) Uani ? ? 1.00000 ? ?
O04 .4609(3) .15229(7) .5392(3) .0165(8) Uani ? ? 1.00000 ? ?
O05 .7548(3) .11090(7) .7474(3) .0177(8) Uani ? ? 1.00000 ? ?
O06 .9763(3) .13970(7) .5748(3) .0179(8) Uani ? ? 1.00000 ? ?
O07 .1148(3) .17087(7) .3476(3) .0179(8) Uani ? ? 1.00000 ? ?
O08 .5947(3) .14669(7) .9405(3) .0171(8) Uani ? ? 1.00000 ? ?
H13 .29996 -.02538 .27269 .02400 Uiso ? ? 1.00000 ? ?
H14 .27849 -.05304 .01461 .03000 Uiso ? ? 1.00000 ? ?
H15 .23218 -.01334 -.21950 .03100 Uiso ? ? 1.00000 ? ?
H16 .21938 .05466 -.19448 .02500 Uiso ? ? 1.00000 ? ?
H23 .93017 .25000 -.43725 .03300 Uiso ? ? 1.00000 ? ?
H24 1.25494 .25000 -.32590 .04400 Uiso ? ? 1.00000 ? ?
H25 1.41364 .25000 -.03610 .05100 Uiso ? ? 1.00000 ? ?
H26 1.24864 .25000 .14574 .03800 Uiso ? ? 1.00000 ? ?
H01a .70659 .19252 .25681 .02500 Uiso ? ? 1.00000 ? ?
H01b .63913 .20000 .38763 .02500 Uiso ? ? 1.00000 ? ?
H02a .71992 .12132 .14180 .02500 Uiso ? ? 1.00000 ? ?
H02b .87817 .09981 .22231 .02500 Uiso ? ? 1.00000 ? ?
H03a .95815 .05820 .49738 .02400 Uiso ? ? 1.00000 ? ?
H03b .81372 .03456 .49891 .02400 Uiso ? ? 1.00000 ? ?
H04a .34196 .14951 .55002 .02400 Uiso ? ? 1.00000 ? ?
H04b .50682 .17175 .60058 .02400 Uiso ? ? 1.00000 ? ?
H05a .87674 .10599 .85166 .02600 Uiso ? ? 1.00000 ? ?
H05b .67161 .12656 .78311 .02600 Uiso ? ? 1.00000 ? ?
H06a 1.02410 .15826 .52976 .02600 Uiso ? ? 1.00000 ? ?
H06b 1.05847 .13168 .67773 .02600 Uiso ? ? 1.00000 ? ?
H07a .00000 .14967 .35109 .02700 Uiso ? ? 1.00000 ? ?
H07b .09436 .19789 .32976 .02700 Uiso ? ? 1.00000 ? ?
H08a .47840 .14337 .91052 .02500 Uiso ? ? 1.00000 ? ?
H08b .62220 .17857 .94430 .02500 Uiso ? ? 1.00000 ? ?

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Tb .00801(5) .01016(5) .00866(5) -.00001(4) .00247(4) .00004(4)
C11 .0128(10) .0137(10) .0108(10) -.0007(9) .0027(8) -.0014(8)
S11 .0093(2) .0145(3) .0102(3) -.0007(2) .0012(2) .0017(2)
O111 .0112(8) .0136(8) .0122(8) -.0014(7) -.0003(7) .0011(6)
O112 .0164(10) .0249(11) .0115(9) -.0017(8) .0026(7) .0052(8)
O113 .0107(8) .0205(10) .0193(10) .0030(7) .0035(7) .0011(8)
C12 .0134(10) .0097(9) .0127(10) -.0013(8) .0057(8) -.0014(8)
S12 .0101(2) .0110(2) .0112(2) -.0008(2) .0046(2) .00014(19)
O121 .0116(8) .0139(8) .0134(8) -.0024(7) .0029(7) .0003(7)
O122 .0251(11) .0136(9) .0165(10) -.0050(8) .0094(9) .0012(7)
O123 .0137(9) .0224(10) .0173(9) .0042(8) .0056(7) -.0010(8)
C13 .0253(15) .0144(11) .0187(13) -.0028(11) .0104(11) -.0041(10)
C14 .0353(19) .0177(13) .0223(15) -.0035(13) .0107(13) -.0070(11)
C15 .040(2) .0258(16) .0155(13) -.0038(14) .0117(13) -.0067(12)
C16 .0250(15) .0246(14) .0123(11) -.0020(12) .0054(10) -.0027(10)
C21 .0135(15) .0170(16) .0159(16) .00000 .0059(13) .00000
S21 .0129(4) .0163(4) .0106(4) .00000 .0035(3) .00000
O211 .0301(13) .0326(13) .0161(10) -.0174(11) .0111(9) -.0041(9)
O212 .0174(14) .0180(13) .0126(12) .00000 -.0006(10) .00000
C22 .0111(15) .0160(16) .0167(16) .00000 .0060(13) .00000
S22 .0129(4) .0104(3) .0110(4) .00000 .0052(3) .00000
O221 .0185(10) .0185(10) .0172(10) -.0044(8) .0067(8) .0026(8)
O222 .0238(15) .0158(13) .0100(11) .00000 .0069(11) .00000
C23 .019(2) .047(3) .020(2) .00000 .0129(17) .00000
C24 .016(2) .066(4) .033(3) .00000 .015(2) .00000
C25 .0103(19) .088(6) .031(3) .00000 .0098(19) .00000
C26 .0128(18) .055(4) .021(2) .00000 .0038(16) .00000
O01 .0241(11) .0111(8) .0192(10) -.0000(8) .0115(9) .0006(7)
O02 .0140(9) .0243(10) .0116(8) .0044(8) .0059(7) .0022(7)
O03 .0145(9) .0131(9) .0256(11) .0028(7) .0109(8) .0035(8)
O04 .0119(8) .0212(10) .0152(9) .0042(8) .0035(7) -.0039(8)
O05 .0139(9) .0259(11) .0116(9) .0046(8) .0024(7) -.0005(8)
O06 .0126(9) .0213(10) .0150(9) -.0048(8) -.0007(7) .0012(8)
O07 .0158(9) .0142(9) .0223(10) .0020(7) .0053(8) .0034(8)
O08 .0179(10) .0196(10) .0143(9) -.0029(8) .0064(7) .0009(7)

# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag #<< enter YES for value to be published
Tb O111 . . 2.4061(19) ?
Tb O121 . . 2.337(2) ?
Tb O01 . . 2.410(2) ?
Tb O02 . . 2.367(3) ?
Tb O03 . . 2.408(2) ?
Tb O04 . . 2.330(3) ?
Tb O05 . . 2.378(2) ?
Tb O06 . . 2.377(2) ?
C11 S11 . . 1.788(3) ?
C11 C12 . . 1.417(4) ?
C11 C16 . . 1.395(5) ?
S11 O111 . . 1.464(2) ?
S11 O112 . . 1.459(3) ?
S11 O113 . . 1.458(3) ?
C12 S12 . . 1.786(3) ?
C12 C13 . . 1.390(4) ?
S12 O121 . . 1.469(2) ?
S12 O122 . . 1.449(3) ?
S12 O123 . . 1.454(3) ?
C13 C14 . . 1.394(5) ?
C13 H13 . . .957 ?
C14 C15 . . 1.392(5) ?
C14 H14 . . .953 ?
C15 C16 . . 1.395(5) ?
C15 H15 . . .952 ?
C16 H16 . . .958 ?
C21 S21 . . 1.788(5) ?
C21 C22 . . 1.420(6) ?
C21 C26 . . 1.397(7) ?
S21 O211 . . 1.452(3) ?
S21 O212 . . 1.470(3) ?
S21 O211 . 4 1.452(3) ?
C22 S22 . . 1.776(4) ?
C22 C23 . . 1.395(8) ?
S22 O221 . . 1.450(3) ?
S22 O222 . . 1.465(3) ?
S22 O221 . 4 1.450(3) ?
C23 C24 . . 1.388(8) ?
C23 H23 . . .951 ?
C24 C25 . . 1.381(9) ?
C24 H24 . . .950 ?
C25 C26 . . 1.395(10) ?
C25 H25 . . .954 ?
C26 H26 . . .961 ?
O01 H01a . . .991 ?
O01 H01b . . .786 ?
O02 H02a . . .811 ?
O02 H02b . . .882 ?
O03 H03a . . .812 ?
O03 H03b . . .927 ?
O04 H04a . . .961 ?
O04 H04b . . .844 ?
O05 H05a . . 1.048 ?
O05 H05b . . .968 ?
O06 H06a . . .891 ?
O06 H06b . . .920 ?
O07 H07a . . 1.156 ?
O07 H07b . . .945 ?
O08 H08a . . .848 ?
O08 H08b . . 1.114 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter YES for value to be published
O111 Tb O121 . . . 73.10(7) ?
O111 Tb O01 . . . 75.40(7) ?
O111 Tb O02 . . . 75.57(8) ?
O111 Tb O03 . . . 120.85(7) ?
O111 Tb O04 . . . 76.75(8) ?
O111 Tb O05 . . . 139.72(9) ?
O111 Tb O06 . . . 143.78(8) ?
O121 Tb O01 . . . 143.94(8) ?
O121 Tb O02 . . . 112.02(8) ?
O121 Tb O03 . . . 74.34(8) ?
O121 Tb O04 . . . 81.90(8) ?
O121 Tb O05 . . . 79.47(8) ?
O121 Tb O06 . . . 141.36(7) ?
O01 Tb O02 . . . 75.93(9) ?
O01 Tb O03 . . . 138.68(9) ?
O01 Tb O04 . . . 74.16(9) ?
O01 Tb O05 . . . 115.94(8) ?
O01 Tb O06 . . . 73.84(8) ?
O02 Tb O03 . . . 72.92(9) ?
O02 Tb O04 . . . 143.32(8) ?
O02 Tb O05 . . . 143.39(8) ?
O02 Tb O06 . . . 78.80(8) ?
O03 Tb O04 . . . 143.14(9) ?
O03 Tb O05 . . . 77.57(9) ?
O03 Tb O06 . . . 74.02(8) ?
O04 Tb O05 . . . 70.58(8) ?
O04 Tb O06 . . . 112.09(8) ?
O05 Tb O06 . . . 72.54(9) ?
S11 C11 C12 . . . 124.3(2) ?
S11 C11 C16 . . . 115.9(2) ?
C12 C11 C16 . . . 119.9(3) ?
C11 S11 O111 . . . 106.39(12) ?
C11 S11 O112 . . . 105.54(15) ?
C11 S11 O113 . . . 108.24(15) ?
O111 S11 O112 . . . 112.20(14) ?
O111 S11 O113 . . . 112.69(15) ?
O112 S11 O113 . . . 111.33(14) ?
Tb O111 S11 . . . 159.51(13) ?
C11 C12 S12 . . . 125.1(2) ?
C11 C12 C13 . . . 118.9(3) ?
S12 C12 C13 . . . 116.0(2) ?
C12 S12 O121 . . . 105.06(14) ?
C12 S12 O122 . . . 106.93(14) ?
C12 S12 O123 . . . 108.00(13) ?
O121 S12 O122 . . . 111.21(13) ?
O121 S12 O123 . . . 112.57(13) ?
O122 S12 O123 . . . 112.57(17) ?
Tb O121 S12 . . . 145.99(12) ?
C12 C13 C14 . . . 121.0(3) ?
C12 C13 H13 . . . 119.2 ?
C14 C13 H13 . . . 119.8 ?
C13 C14 C15 . . . 120.1(3) ?
C13 C14 H14 . . . 120.3 ?
C15 C14 H14 . . . 119.7 ?
C14 C15 C16 . . . 119.7(4) ?
C14 C15 H15 . . . 119.9 ?
C16 C15 H15 . . . 120.4 ?
C11 C16 C15 . . . 120.4(3) ?
C11 C16 H16 . . . 119.8 ?
C15 C16 H16 . . . 119.7 ?
S21 C21 C22 . . . 125.1(3) ?
S21 C21 C26 . . . 116.1(4) ?
C22 C21 C26 . . . 118.7(5) ?
C21 S21 O211 . . . 107.73(15) ?
C21 S21 O212 . . . 105.0(2) ?
C21 S21 O211 . . 4 107.73(15) ?
O211 S21 O212 . . . 110.81(12) ?
O211 S21 O211 . . 4 114.27(18) ?
O212 S21 O211 . . 4 110.81(12) ?
C21 C22 S22 . . . 125.0(4) ?
C21 C22 C23 . . . 119.1(4) ?
S22 C22 C23 . . . 115.8(3) ?
C22 S22 O221 . . . 106.81(12) ?
C22 S22 O222 . . . 106.3(2) ?
C22 S22 O221 . . 4 106.81(12) ?
O221 S22 O222 . . . 111.69(12) ?
O221 S22 O221 . . 4 113.08(18) ?
O222 S22 O221 . . 4 111.69(12) ?
C22 C23 C24 . . . 121.1(5) ?
C22 C23 H23 . . . 119.6 ?
C24 C23 H23 . . . 119.4 ?
C23 C24 C25 . . . 120.2(7) ?
C23 C24 H24 . . . 120.5 ?
C25 C24 H24 . . . 119.3 ?
C24 C25 C26 . . . 119.7(5) ?
C24 C25 H25 . . . 120.4 ?
C26 C25 H25 . . . 119.9 ?
C21 C26 C25 . . . 121.2(5) ?
C21 C26 H26 . . . 119.6 ?
C25 C26 H26 . . . 119.2 ?
Tb O01 H01a . . . 132.40 ?
Tb O01 H01b . . . 122.1 ?
H01a O01 H01b . . . 105.2 ?
Tb O02 H02a . . . 116.5 ?
Tb O02 H02b . . . 132.06 ?
H02a O02 H02b . . . 109.0 ?
Tb O03 H03a . . . 124.2 ?
Tb O03 H03b . . . 123.31 ?
H03a O03 H03b . . . 105.3 ?
Tb O04 H04a . . . 139.82 ?
Tb O04 H04b . . . 115.8 ?
H04a O04 H04b . . . 102.7 ?
Tb O05 H05a . . . 137.8 ?
Tb O05 H05b . . . 108.67 ?
H05a O05 H05b . . . 108.4 ?
Tb O06 H06a . . . 123.71 ?
Tb O06 H06b . . . 124.0 ?
H06a O06 H06b . . . 112.1 ?
H07a O07 H07b . . . 122.6 ?
H08a O08 H08b . . . 108.1 ?

_exptl_crystal_F_000             1300

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?

_reflns_limit_h_min              0
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              58
_reflns_limit_l_min              -14
_reflns_limit_l_max              13
_reflns_number_observed          ?
_reflns_d_resolution_high        .583
_reflns_d_resolution_low         17.124

_diffrn_reflns_av_sigmaI/netI    .039
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      150
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'CCD area detector'

_refine_ls_extinction_expression ?
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .044
_refine_ls_wR_factor_all         .054
_refine_ls_goodness_of_fit_all   1.236
_refine_ls_shift/su_mean         .0004

#===END
# Attachment 'rh253.cif'

########################################
# #
# CIF generated by the Xtal System #
# #
########################################

data_rh253
_database_code_depnum_ccdc_archive 'CCDC 609837'

# 2. EXPERIMENTAL DATA
#---------------------

_chemical_formula_sum            'C18 H44 O34 S6 Y2'
_chemical_formula_moiety         '2(C6 H16 Y O12 S2), C6 H4 O6 S2,4(H2 O)'
_chemical_formula_weight         1174.72
_chemical_melting_point          ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P_1_21/m_1
_symmetry_space_group_name_Hall  -p_2yb

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

_cell_length_a                   7.6984(4)
_cell_length_b                   34.311(2)
_cell_length_c                   8.5293(5)
_cell_angle_alpha                90.00000
_cell_angle_beta                 111.4630(10)
_cell_angle_gamma                90.00000
_cell_volume                     2096.7(2)
_cell_formula_units_Z            2

_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073

_cell_measurement_reflns_used    7796
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      37.2
_cell_measurement_temperature    150

_exptl_absorpt_coefficient_mu    3.16
_exptl_crystal_description       wedge
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .19
_exptl_crystal_size_min          .12
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colourless

_diffrn_measurement_device_type  
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS; Sheldrick, 1996
;
_exptl_absorpt_correction_T_min  .53
_exptl_absorpt_correction_T_max  .83

_diffrn_reflns_number            43360
_reflns_number_total             11104
_reflns_Friedel_coverage         0
_reflns_number_gt                9289
_reflns_threshold_expression     'F > 4.00 sig(F )'

_diffrn_reflns_theta_max         37.57
_diffrn_reflns_theta_full        37.2
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  .038
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_decay_%        0

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .039
_refine_ls_wR_factor_ref         .05
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_number_reflns         9289
_refine_ls_number_parameters     287
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/(sig^2(F) +.0006F^2)
;
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          .012
_refine_diff_density_min         -1.897
_refine_diff_density_max         1.506

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?

# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    xtal
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'

# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 36 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 88 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 68 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
S ? 0 12 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Y ? 0 4 -2.951 3.542 'Int Tables Vol IV Tables 2.2B and 2.3.1'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y .66394(2) .116794(5) .45007(2) .00839(6) Uani ? ? 1.00000 ? ?
C11 .2443(3) .05515(5) .0528(2) .0126(6) Uani ? ? 1.00000 ? ?
S11 .23081(6) .106992(13) .05543(6) .01126(15) Uani ? ? 1.00000 ? ?
O111 .3887(2) .11993(4) .20246(17) .0139(5) Uani ? ? 1.00000 ? ?
O112 .2452(2) .12000(5) -.10214(19) .0180(6) Uani ? ? 1.00000 ? ?
O113 .0515(2) .11782(4) .0639(2) .0170(5) Uani ? ? 1.00000 ? ?
C12 .2666(3) .03089(5) .1930(2) .0119(6) Uani ? ? 1.00000 ? ?
S12 .28880(6) .048020(13) .39753(5) .00988(14) Uani ? ? 1.00000 ? ?
O121 .47528(18) .06591(4) .46690(17) .0123(5) Uani ? ? 1.00000 ? ?
O122 .2770(2) .01411(4) .49446(19) .0166(5) Uani ? ? 1.00000 ? ?
O123 .1398(2) .07603(4) .3770(2) .0165(5) Uani ? ? 1.00000 ? ?
C13 .2793(3) -.00913(6) .1764(3) .0177(7) Uani ? ? 1.00000 ? ?
C14 .2684(4) -.02552(7) .0236(3) .0238(9) Uani ? ? 1.00000 ? ?
C15 .2443(4) -.00184(8) -.1140(3) .0262(9) Uani ? ? 1.00000 ? ?
C16 .2335(3) .03835(7) -.0992(3) .0195(8) Uani ? ? 1.00000 ? ?
C21 .9851(4) .25000 -.0366(3) .0151(9) Uani ? ? 1.00000 ? ?
S21 .87741(9) .25000 .11648(8) .0127(2) Uani ? ? 1.00000 ? ?
O211 .7685(3) .21447(5) .0940(2) .0245(7) Uani ? ? 1.00000 ? ?
O212 1.0326(3) .25000 .2800(3) .0181(8) Uani ? ? 1.00000 ? ?
C22 .8895(4) .25000 -.2142(3) .0140(9) Uani ? ? 1.00000 ? ?
S22 .64272(9) .25000 -.31665(8) .0105(2) Uani ? ? 1.00000 ? ?
O221 .5746(2) .21484(4) -.26421(19) .0166(5) Uani ? ? 1.00000 ? ?
O222 .6063(3) .25000 -.4982(2) .0155(7) Uani ? ? 1.00000 ? ?
C23 .9910(5) .25000 -.3195(4) .0267(14) Uani ? ? 1.00000 ? ?
C24 1.1852(5) .25000 -.2526(5) .041(2) Uani ? ? 1.00000 ? ?
C25 1.2791(5) .25000 -.0809(6) .044(2) Uani ? ? 1.00000 ? ?
C26 1.1806(5) .25000 .0266(5) .0285(14) Uani ? ? 1.00000 ? ?
O01 .6638(2) .18120(4) .34632(19) .0160(5) Uani ? ? 1.00000 ? ?
O02 .7692(2) .10850(4) .22775(18) .0150(5) Uani ? ? 1.00000 ? ?
O03 .8560(2) .06021(4) .5104(2) .0158(5) Uani ? ? 1.00000 ? ?
O04 .4616(2) .15214(4) .53757(18) .0150(5) Uani ? ? 1.00000 ? ?
O05 .7534(2) .11119(5) .74312(19) .0184(6) Uani ? ? 1.00000 ? ?
O06 .9723(2) .13990(5) .57289(19) .0179(6) Uani ? ? 1.00000 ? ?
O07 .1129(2) .17071(4) .3481(2) .0182(6) Uani ? ? 1.00000 ? ?
O08 .5942(2) .14618(4) .93918(18) .0159(5) Uani ? ? 1.00000 ? ?
H13 .29716 -.02549 .27203 .02300 Uiso ? ? 1.00000 ? ?
H14 .27683 -.05318 .01336 .02900 Uiso ? ? 1.00000 ? ?
H15 .23532 -.01302 -.21884 .03200 Uiso ? ? 1.00000 ? ?
H16 .21735 .05467 -.19439 .02500 Uiso ? ? 1.00000 ? ?
H23 .92704 .25000 -.43783 .03300 Uiso ? ? 1.00000 ? ?
H24 1.25316 .25000 -.32538 .05200 Uiso ? ? 1.00000 ? ?
H25 1.41217 .25000 -.03691 .05400 Uiso ? ? 1.00000 ? ?
H26 1.24664 .25000 .14596 .03600 Uiso ? ? 1.00000 ? ?
H01a .68728 .18526 .28162 .02400 Uiso ? ? 1.00000 ? ?
H01b .65259 .20301 .40143 .02400 Uiso ? ? 1.00000 ? ?
H02a .73366 .12061 .15742 .02200 Uiso ? ? 1.00000 ? ?
H02b .87300 .10477 .24274 .02200 Uiso ? ? 1.00000 ? ?
H03a .94630 .05638 .49259 .02400 Uiso ? ? 1.00000 ? ?
H03b .81212 .03669 .50592 .02400 Uiso ? ? 1.00000 ? ?
H04a .36336 .15716 .48789 .02200 Uiso ? ? 1.00000 ? ?
H04b .49120 .16986 .58703 .02200 Uiso ? ? 1.00000 ? ?
H05a .86612 .11287 .81837 .02700 Uiso ? ? 1.00000 ? ?
H05b .68768 .12077 .78584 .02700 Uiso ? ? 1.00000 ? ?
H06a 1.04383 .14932 .51608 .02700 Uiso ? ? 1.00000 ? ?
H06b 1.04360 .13349 .66245 .02700 Uiso ? ? 1.00000 ? ?
H07a .09383 .15712 .25769 .02700 Uiso ? ? 1.00000 ? ?
H07b .09322 .19455 .32378 .02700 Uiso ? ? 1.00000 ? ?
H08a .47545 .14278 .91262 .02400 Uiso ? ? 1.00000 ? ?
H08b .62339 .16976 .93177 .02400 Uiso ? ? 1.00000 ? ?

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Y .00713(7) .00940(7) .00793(7) -.00004(5) .00192(5) -.00005(5)
C11 .0131(7) .0138(7) .0102(7) -.0019(6) .0033(6) -.0012(5)
S11 .00830(16) .01380(18) .00948(17) -.00050(13) .00063(13) .00166(13)
O111 .0114(5) .0152(6) .0115(5) -.0016(4) -.0001(4) -.0002(4)
O112 .0169(6) .0235(7) .0113(6) -.0033(5) .0024(5) .0040(5)
O113 .0093(5) .0206(7) .0190(6) .0021(5) .0026(5) .0025(5)
C12 .0121(7) .0120(7) .0119(7) -.0017(5) .0047(6) -.0013(5)
S12 .00928(16) .01069(16) .01032(16) -.00110(13) .00436(13) -.00021(13)
O121 .0101(5) .0126(5) .0130(6) -.0029(4) .0026(4) .0002(4)
O122 .0230(7) .0134(6) .0153(6) -.0054(5) .0091(5) .0006(5)
O123 .0127(6) .0199(7) .0177(6) .0034(5) .0065(5) -.0003(5)
C13 .0234(9) .0141(8) .0170(8) -.0015(7) .0092(7) -.0031(6)
C14 .0349(12) .0165(9) .0219(10) -.0018(8) .0126(9) -.0072(7)
C15 .0374(13) .0266(11) .0157(9) -.0048(9) .0109(9) -.0087(8)
C16 .0243(10) .0222(9) .0115(7) -.0023(7) .0060(7) -.0028(7)
C21 .0124(10) .0189(12) .0150(11) .00000 .0060(9) .00000
S21 .0117(2) .0154(3) .0102(2) .00000 .0029(2) .00000
O211 .0286(8) .0312(9) .0156(7) -.0166(7) .0102(6) -.0054(6)
O212 .0191(9) .0180(9) .0119(8) .00000 -.0004(7) .00000
C22 .0120(10) .0163(11) .0155(11) .00000 .0070(9) .00000
S22 .0116(2) .0103(2) .0103(2) .00000 .0048(2) .00000
O221 .0172(6) .0166(6) .0152(6) -.0044(5) .0049(5) .0028(5)
O222 .0226(10) .0154(8) .0093(8) .00000 .0069(7) .00000
C23 .0172(13) .046(2) .0209(14) .00000 .0122(11) .00000
C24 .0153(14) .080(3) .0323(19) .00000 .0160(14) .00000
C25 .0104(13) .088(4) .035(2) .00000 .0090(14) .00000
C26 .0124(12) .049(2) .0222(15) .00000 .0037(11) .00000
O01 .0232(7) .0113(6) .0172(6) -.0001(5) .0117(5) .0006(5)
O02 .0123(6) .0207(6) .0123(6) .0037(5) .0049(5) .0023(5)
O03 .0138(6) .0123(6) .0238(7) .0020(5) .0099(5) .0026(5)
O04 .0122(6) .0169(6) .0144(6) .0029(5) .0030(5) -.0030(5)
O05 .0129(6) .0297(8) .0110(6) .0047(5) .0025(5) -.0003(5)
O06 .0124(6) .0231(7) .0147(6) -.0057(5) .0008(5) .0024(5)
O07 .0160(6) .0149(6) .0220(7) .0021(5) .0051(5) .0032(5)
O08 .0171(6) .0165(6) .0141(6) -.0018(5) .0057(5) .0021(5)

# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag #<< enter YES for value to be published
Y O111 . . 2.3845(12) ?
Y O121 . . 2.3088(15) ?
Y O01 . . 2.3803(15) ?
Y O02 . . 2.3362(18) ?
Y O03 . . 2.3799(14) ?
Y O04 . . 2.3034(17) ?
Y O05 . . 2.3450(16) ?
Y O06 . . 2.3539(14) ?
C11 S11 . . 1.783(2) ?
C11 C12 . . 1.415(3) ?
C11 C16 . . 1.393(3) ?
S11 O111 . . 1.4602(13) ?
S11 O112 . . 1.4582(18) ?
S11 O113 . . 1.4568(17) ?
C12 S12 . . 1.789(2) ?
C12 C13 . . 1.388(3) ?
S12 O121 . . 1.4718(14) ?
S12 O122 . . 1.4494(16) ?
S12 O123 . . 1.4568(16) ?
C13 C14 . . 1.394(3) ?
C13 H13 . . .958 ?
C14 C15 . . 1.383(4) ?
C14 H14 . . .957 ?
C15 C16 . . 1.390(3) ?
C15 H15 . . .952 ?
C16 H16 . . .956 ?
C21 S21 . . 1.785(4) ?
C21 C22 . . 1.421(4) ?
C21 C26 . . 1.401(4) ?
S21 O211 . . 1.452(2) ?
S21 O212 . . 1.467(2) ?
S21 O211 . 4 1.452(2) ?
C22 S22 . . 1.777(3) ?
C22 C23 . . 1.390(5) ?
S22 O221 . . 1.4499(17) ?
S22 O222 . . 1.469(2) ?
S22 O221 . 4 1.4499(17) ?
C23 C24 . . 1.391(5) ?
C23 H23 . . .947 ?
C24 C25 . . 1.376(6) ?
C24 H24 . . .947 ?
C25 C26 . . 1.387(7) ?
C25 H25 . . .953 ?
C26 H26 . . .957 ?
O01 H01a . . .6555 ?
O01 H01b . . .9045 ?
O02 H02a . . .6979 ?
O02 H02b . . .7723 ?
O03 H03a . . .7751 ?
O03 H03b . . .8704 ?
O04 H04a . . .7392 ?
O04 H04b . . .7275 ?
O05 H05a . . .8722 ?
O05 H05b . . .7947 ?
O06 H06a . . .9154 ?
O06 H06b . . .7915 ?
O07 H07a . . .8666 ?
O07 H07b . . .8439 ?
O08 H08a . . .8654 ?
O08 H08b . . .8482 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter YES for value to be published
O111 Y O121 . . . 73.38(5) ?
O111 Y O01 . . . 75.49(5) ?
O111 Y O02 . . . 75.30(5) ?
O111 Y O03 . . . 120.58(5) ?
O111 Y O04 . . . 77.06(5) ?
O111 Y O05 . . . 140.08(6) ?
O111 Y O06 . . . 143.46(6) ?
O121 Y O01 . . . 144.13(5) ?
O121 Y O02 . . . 111.80(5) ?
O121 Y O03 . . . 74.03(5) ?
O121 Y O04 . . . 82.10(5) ?
O121 Y O05 . . . 79.51(5) ?
O121 Y O06 . . . 141.43(5) ?
O01 Y O02 . . . 76.37(6) ?
O01 Y O03 . . . 138.90(6) ?
O01 Y O04 . . . 73.94(6) ?
O01 Y O05 . . . 115.62(5) ?
O01 Y O06 . . . 73.50(5) ?
O02 Y O03 . . . 72.76(6) ?
O02 Y O04 . . . 143.48(5) ?
O02 Y O05 . . . 143.26(5) ?
O02 Y O06 . . . 79.01(5) ?
O03 Y O04 . . . 143.11(6) ?
O03 Y O05 . . . 77.62(6) ?
O03 Y O06 . . . 74.51(5) ?
O04 Y O05 . . . 70.58(5) ?
O04 Y O06 . . . 111.71(5) ?
O05 Y O06 . . . 72.43(6) ?
S11 C11 C12 . . . 124.47(15) ?
S11 C11 C16 . . . 116.14(15) ?
C12 C11 C16 . . . 119.38(18) ?
C11 S11 O111 . . . 106.26(8) ?
C11 S11 O112 . . . 105.63(10) ?
C11 S11 O113 . . . 108.42(10) ?
O111 S11 O112 . . . 112.23(9) ?
O111 S11 O113 . . . 112.74(9) ?
O112 S11 O113 . . . 111.12(9) ?
Y O111 S11 . . . 159.67(9) ?
C11 C12 S12 . . . 124.73(14) ?
C11 C12 C13 . . . 119.16(19) ?
S12 C12 C13 . . . 116.06(15) ?
C12 S12 O121 . . . 105.08(9) ?
C12 S12 O122 . . . 106.80(9) ?
C12 S12 O123 . . . 108.03(9) ?
O121 S12 O122 . . . 111.17(8) ?
O121 S12 O123 . . . 112.48(8) ?
O122 S12 O123 . . . 112.76(11) ?
Y O121 S12 . . . 146.47(8) ?
C12 C13 C14 . . . 120.8(2) ?
C12 C13 H13 . . . 119.1 ?
C14 C13 H13 . . . 120.1 ?
C13 C14 C15 . . . 120.0(2) ?
C13 C14 H14 . . . 120.2 ?
C15 C14 H14 . . . 119.8 ?
C14 C15 C16 . . . 120.0(2) ?
C14 C15 H15 . . . 120.1 ?
C16 C15 H15 . . . 119.9 ?
C11 C16 C15 . . . 120.7(2) ?
C11 C16 H16 . . . 119.5 ?
C15 C16 H16 . . . 119.8 ?
S21 C21 C22 . . . 125.6(2) ?
S21 C21 C26 . . . 116.1(2) ?
C22 C21 C26 . . . 118.3(3) ?
C21 S21 O211 . . . 107.69(9) ?
C21 S21 O212 . . . 105.13(14) ?
C21 S21 O211 . . 4 107.69(9) ?
O211 S21 O212 . . . 110.82(8) ?
O211 S21 O211 . . 4 114.18(11) ?
O212 S21 O211 . . 4 110.82(8) ?
C21 C22 S22 . . . 124.6(3) ?
C21 C22 C23 . . . 119.6(3) ?
S22 C22 C23 . . . 115.8(2) ?
C22 S22 O221 . . . 106.89(8) ?
C22 S22 O222 . . . 106.02(14) ?
C22 S22 O221 . . 4 106.89(8) ?
O221 S22 O222 . . . 111.96(7) ?
O221 S22 O221 . . 4 112.63(11) ?
O222 S22 O221 . . 4 111.96(7) ?
C22 C23 C24 . . . 120.6(3) ?
C22 C23 H23 . . . 119.5 ?
C24 C23 H23 . . . 119.9 ?
C23 C24 C25 . . . 120.3(4) ?
C23 C24 H24 . . . 120.0 ?
C25 C24 H24 . . . 119.7 ?
C24 C25 C26 . . . 120.1(3) ?
C24 C25 H25 . . . 119.4 ?
C26 C25 H25 . . . 120.5 ?
C21 C26 C25 . . . 121.1(3) ?
C21 C26 H26 . . . 119.1 ?
C25 C26 H26 . . . 119.8 ?
Y O01 H01a . . . 123.20 ?
Y O01 H01b . . . 124.20 ?
H01a O01 H01b . . . 111.70 ?
Y O02 H02a . . . 118.80 ?
Y O02 H02b . . . 122.07 ?
H02a O02 H02b . . . 107.3 ?
Y O03 H03a . . . 128.80 ?
Y O03 H03b . . . 123.12 ?
H03a O03 H03b . . . 101.28 ?
Y O04 H04a . . . 127.46 ?
Y O04 H04b . . . 121.48 ?
H04a O04 H04b . . . 100.11 ?
Y O05 H05a . . . 127.16 ?
Y O05 H05b . . . 117.83 ?
H05a O05 H05b . . . 105.32 ?
Y O06 H06a . . . 125.98 ?
Y O06 H06b . . . 124.50 ?
H06a O06 H06b . . . 105.65 ?
H07a O07 H07b . . . 110.24 ?
H08a O08 H08b . . . 113.11 ?

_exptl_crystal_F_000             1196

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?

_reflns_limit_h_min              0
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              58
_reflns_limit_l_min              -14
_reflns_limit_l_max              13
_reflns_number_observed          ?
_reflns_d_resolution_high        .583
_reflns_d_resolution_low         17.097

_diffrn_reflns_av_sigmaI/netI    .051
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      150
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'CCD area detector'

_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .052
_refine_ls_wR_factor_all         .052
_refine_ls_goodness_of_fit_all   1.203
_refine_ls_shift/su_mean         .0004
#===END

# Attachment 'rh281.cif'

########################################
# #
# CIF generated by the Xtal System #
# #
########################################

data_rh281
_database_code_depnum_ccdc_archive 'CCDC 609838'

# 2. EXPERIMENTAL DATA
#---------------------

_chemical_formula_sum            'C18 H44 Lu2 O34 S6'
_chemical_formula_moiety         '2(C6 H16 Lu O12 S2), C6 H4 O6 S2, 4(H2 O)'

_chemical_formula_weight         1346.85
_chemical_melting_point          ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P_1_21/m_1
_symmetry_space_group_name_Hall  -p_2yb

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

_cell_length_a                   7.6640(7)
_cell_length_b                   34.161(3)
_cell_length_c                   8.5009(8)
_cell_angle_alpha                90.00000
_cell_angle_beta                 111.6410(10)
_cell_angle_gamma                90.00000
_cell_volume                     2068.7(3)
_cell_formula_units_Z            2

_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073

_cell_measurement_reflns_used    8061
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      28.8
_cell_measurement_temperature    150

_exptl_absorpt_coefficient_mu    5.156
_exptl_crystal_description       prism
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .3
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colourless

_diffrn_measurement_device_type  
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS; Sheldrick, 1996
;
_exptl_absorpt_correction_T_min  .52
_exptl_absorpt_correction_T_max  .80

_diffrn_reflns_number            19593
_reflns_number_total             5243
_reflns_Friedel_coverage         0
_reflns_number_gt                5212
_reflns_threshold_expression     'F > 4.00 sig(F )'

_diffrn_reflns_theta_max         28.8
_diffrn_reflns_theta_full        28.4
_diffrn_measured_fraction_theta_max .95
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  .023
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .025
_refine_ls_wR_factor_ref         .023
_refine_ls_goodness_of_fit_ref   1.353
_refine_ls_number_reflns         5212
_refine_ls_number_parameters     286
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/(sig^2(F) + .0001F^2)
;
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          .046
_refine_diff_density_min         -1.251
_refine_diff_density_max         .733

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?

# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_reduction        xtal
_computing_structure_solution    xtal
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'

# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 36 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 88 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 68 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
S ? 0 12 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Lu ? 0 4 -.988 5.858 'Int Tables Vol IV Tables 2.2B and 2.3.1'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu .66189(2) .116820(7) .448840(10) .00802(6) Uani ? ? 1.00000 ? ?
C11 .2431(4) .05497(8) .0520(4) .0120(13) Uani ? ? 1.00000 ? ?
S11 .22866(10) .10707(2) .05505(9) .0116(3) Uani ? ? 1.00000 ? ?
O111 .3879(3) .12014(6) .2030(3) .0134(9) Uani ? ? 1.00000 ? ?
O112 .2421(3) .12042(6) -.1033(3) .0178(10) Uani ? ? 1.00000 ? ?
O113 .0483(3) .11779(6) .0640(3) .0166(10) Uani ? ? 1.00000 ? ?
C12 .2663(4) .03067(8) .1923(3) .0110(12) Uani ? ? 1.00000 ? ?
S12 .28960(10) .04809(2) .39827(9) .0100(3) Uani ? ? 1.00000 ? ?
O121 .4761(3) .06637(6) .4664(2) .0117(9) Uani ? ? 1.00000 ? ?
O122 .2798(3) .01415(6) .4962(3) .0159(10) Uani ? ? 1.00000 ? ?
O123 .1397(3) .07587(6) .3787(3) .0158(10) Uani ? ? 1.00000 ? ?
C13 .2794(5) -.00947(9) .1765(4) .0166(14) Uani ? ? 1.00000 ? ?
C14 .2682(5) -.02577(9) .0231(4) .0213(15) Uani ? ? 1.00000 ? ?
C15 .2442(5) -.00214(10) -.1148(4) .0243(16) Uani ? ? 1.00000 ? ?
C16 .2330(5) .03809(9) -.0995(4) .0184(14) Uani ? ? 1.00000 ? ?
C21 .9829(6) .25000 -.0390(5) .0146(19) Uani ? ? 1.00000 ? ?
S21 .87477(15) .25000 .11530(13) .0128(4) Uani ? ? 1.00000 ? ?
O211 .7650(3) .21424(7) .0923(3) .0222(11) Uani ? ? 1.00000 ? ?
O212 1.0319(4) .25000 .2798(3) .0169(14) Uani ? ? 1.00000 ? ?
C22 .8861(6) .25000 -.2170(5) .0142(19) Uani ? ? 1.00000 ? ?
S22 .63805(15) .25000 -.32000(13) .0105(4) Uani ? ? 1.00000 ? ?
O221 .5696(3) .21454(6) -.2676(3) .0153(10) Uani ? ? 1.00000 ? ?
O222 .6002(4) .25000 -.5018(3) .0142(13) Uani ? ? 1.00000 ? ?
C23 .9871(7) .25000 -.3217(6) .025(2) Uani ? ? 1.00000 ? ?
C24 1.1828(7) .25000 -.2545(7) .040(3) Uani ? ? 1.00000 ? ?
C25 1.2779(7) .25000 -.0830(7) .042(3) Uani ? ? 1.00000 ? ?
C26 1.1780(7) .25000 .0246(6) .028(2) Uani ? ? 1.00000 ? ?
O01 .6604(3) .18033(6) .3450(3) .0148(10) Uani ? ? 1.00000 ? ?
O02 .7641(3) .10838(6) .2288(3) .0147(9) Uani ? ? 1.00000 ? ?
O03 .8521(3) .06102(6) .5101(3) .0151(10) Uani ? ? 1.00000 ? ?
O04 .4615(3) .15141(6) .5344(2) .0142(9) Uani ? ? 1.00000 ? ?
O05 .7513(3) .11118(6) .7385(2) .0169(10) Uani ? ? 1.00000 ? ?
O06 .9658(3) .13984(6) .5700(3) .0172(10) Uani ? ? 1.00000 ? ?
O07 .1104(3) .17034(6) .3473(3) .0178(10) Uani ? ? 1.00000 ? ?
O08 .5929(3) .14548(6) .9371(3) .0156(9) Uani ? ? 1.00000 ? ?
H13 .29430 -.02609 .27363 .02000 Uiso ? ? 1.00000 ? ?
H14 .28037 -.05372 .01222 .02700 Uiso ? ? 1.00000 ? ?
H15 .24214 -.01344 -.21867 .03200 Uiso ? ? 1.00000 ? ?
H16 .21333 .05461 -.19669 .02400 Uiso ? ? 1.00000 ? ?
H23 .92285 .25000 -.44272 .03000 Uiso ? ? 1.00000 ? ?
H24 1.25039 .25000 -.32866 .05800 Uiso ? ? 1.00000 ? ?
H25 1.41133 .25000 -.03703 .04500 Uiso ? ? 1.00000 ? ?
H26 1.24564 .25000 .14448 .03600 Uiso ? ? 1.00000 ? ?
H01a .71431 .18918 .27128 .02300 Uiso ? ? 1.00000 ? ?
H01b .62617 .20240 .38874 .02300 Uiso ? ? 1.00000 ? ?
H02a .72052 .11964 .13847 .02400 Uiso ? ? 1.00000 ? ?
H02b .88214 .09909 .23895 .02400 Uiso ? ? 1.00000 ? ?
H03a .94318 .05843 .48890 .02300 Uiso ? ? 1.00000 ? ?
H03b .81012 .03533 .50804 .02300 Uiso ? ? 1.00000 ? ?
H04a .34606 .16086 .46498 .02000 Uiso ? ? 1.00000 ? ?
H04b .50155 .17035 .59643 .02000 Uiso ? ? 1.00000 ? ?
H05a .86400 .11057 .83767 .02600 Uiso ? ? 1.00000 ? ?
H05b .65362 .11391 .78584 .02700 Uiso ? ? 1.00000 ? ?
H06a 1.00008 .14996 .49915 .02400 Uiso ? ? 1.00000 ? ?
H06b 1.06948 .13625 .65243 .02400 Uiso ? ? 1.00000 ? ?
H07a .08337 .16100 .25690 .02300 Uiso ? ? 1.00000 ? ?
H07b .09662 .19327 .32329 .02300 Uiso ? ? 1.00000 ? ?
H08a .46842 .14155 .90902 .02300 Uiso ? ? 1.00000 ? ?
H08b .61211 .16636 .92506 .02300 Uiso ? ? 1.00000 ? ?

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Lu .00769(7) .00797(6) .00803(6) .00003(5) .00247(5) -.00002(5)
C11 .0104(15) .0110(15) .0141(14) -.0027(12) .0038(12) -.0013(12)
S11 .0096(4) .0128(4) .0104(3) -.0006(3) .0013(3) .0016(3)
O111 .0133(11) .0117(11) .0121(10) -.0014(9) .0012(9) -.0004(8)
O112 .0170(12) .0230(12) .0112(10) -.0039(10) .0028(9) .0038(9)
O113 .0117(11) .0170(11) .0193(11) .0024(9) .0036(9) .0015(9)
C12 .0099(14) .0103(14) .0127(14) .0000(12) .0042(12) -.0018(12)
S12 .0101(4) .0097(3) .0108(3) -.0008(3) .0047(3) -.0002(3)
O121 .0111(11) .0116(11) .0118(10) -.0019(8) .0035(9) .0006(8)
O122 .0223(13) .0121(11) .0147(11) -.0057(9) .0085(10) .0013(8)
O123 .0146(11) .0171(11) .0165(11) .0028(9) .0067(9) -.0011(9)
C13 .0184(17) .0160(16) .0165(16) -.0021(13) .0077(14) -.0017(13)
C14 .031(2) .0128(16) .0219(17) -.0011(14) .0120(16) -.0054(13)
C15 .034(2) .0225(19) .0180(17) -.0039(16) .0116(16) -.0077(14)
C16 .0210(18) .0194(17) .0140(15) -.0027(14) .0055(14) -.0017(13)
C21 .012(2) .015(2) .017(2) .00000 .0071(19) .00000
S21 .0126(5) .0148(5) .0105(5) .00000 .0038(4) .00000
O211 .0245(13) .0278(13) .0146(11) -.0136(11) .0076(10) -.0039(10)
O212 .0187(17) .0164(16) .0122(15) .00000 .0018(13) .00000
C22 .011(2) .014(2) .019(2) .00000 .0066(19) .00000
S22 .0122(5) .0095(5) .0106(5) .00000 .0050(4) .00000
O221 .0172(12) .0129(11) .0150(11) -.0037(9) .0049(9) .0014(9)
O222 .0212(17) .0126(15) .0097(14) .00000 .0068(13) .00000
C23 .020(3) .038(3) .020(2) .00000 .010(2) .00000
C24 .016(3) .081(5) .030(3) .00000 .016(2) .00000
C25 .008(3) .087(5) .032(3) .00000 .008(2) .00000
C26 .015(3) .047(3) .019(2) .00000 .003(2) .00000
O01 .0205(12) .0103(11) .0169(11) .0003(9) .0107(10) .0007(9)
O02 .0119(11) .0199(12) .0116(10) .0048(9) .0036(9) .0019(9)
O03 .0146(11) .0114(11) .0227(12) .0018(9) .0106(10) .0020(9)
O04 .0123(11) .0163(11) .0130(10) .0029(9) .0035(9) -.0025(9)
O05 .0118(11) .0274(13) .0088(10) .0038(9) .0007(9) .0004(9)
O06 .0140(11) .0192(12) .0139(11) -.0047(9) .0000(9) .0051(9)
O07 .0179(12) .0135(11) .0210(12) .0015(9) .0062(10) .0017(9)
O08 .0172(11) .0146(11) .0148(10) -.0033(9) .0057(9) .0015(9)

# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag #<< enter YES for value to be published
Lu O111 . . 2.3564(17) ?
Lu O121 . . 2.276(2) ?
Lu O01 . . 2.341(2) ?
Lu O02 . . 2.297(2) ?
Lu O03 . . 2.339(2) ?
Lu O04 . . 2.260(2) ?
Lu O05 . . 2.307(2) ?
Lu O06 . . 2.310(2) ?
C11 S11 . . 1.784(3) ?
C11 C12 . . 1.409(4) ?
C11 C16 . . 1.387(5) ?
S11 O111 . . 1.4624(18) ?
S11 O112 . . 1.460(2) ?
S11 O113 . . 1.459(3) ?
C12 S12 . . 1.795(3) ?
C12 C13 . . 1.385(4) ?
S12 O121 . . 1.469(2) ?
S12 O122 . . 1.445(2) ?
S12 O123 . . 1.452(2) ?
C13 C14 . . 1.391(5) ?
C13 H13 . . .974 ?
C14 C15 . . 1.379(5) ?
C14 H14 . . .967 ?
C15 C16 . . 1.386(5) ?
C15 H15 . . .959 ?
C16 H16 . . .965 ?
C21 S21 . . 1.791(6) ?
C21 C22 . . 1.418(6) ?
C21 C26 . . 1.390(6) ?
S21 O211 . . 1.455(2) ?
S21 O212 . . 1.471(3) ?
S21 O211 . 4 1.455(2) ?
C22 S22 . . 1.776(4) ?
C22 C23 . . 1.378(8) ?
S22 O221 . . 1.454(2) ?
S22 O222 . . 1.464(3) ?
S22 O221 . 4 1.454(2) ?
C23 C24 . . 1.394(7) ?
C23 H23 . . .963 ?
C24 C25 . . 1.369(7) ?
C24 H24 . . .952 ?
C25 C26 . . 1.393(9) ?
C25 H25 . . .950 ?
C26 H26 . . .958 ?
O01 H01a . . .920 ?
O01 H01b . . .920 ?
O02 H02a . . .812 ?
O02 H02b . . .932 ?
O03 H03a . . .788 ?
O03 H03b . . .933 ?
O04 H04a . . .9220 ?
O04 H04b . . .820 ?
O05 H05a . . .9594 ?
O05 H05b . . .977 ?
O06 H06a . . .817 ?
O06 H06b . . .8525 ?
O07 H07a . . .786 ?
O07 H07b . . .807 ?
O08 H08a . . .904 ?
O08 H08b . . .743 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter YES for value to be published
O111 Lu O121 . . . 73.74(7) ?
O111 Lu O01 . . . 75.05(7) ?
O111 Lu O02 . . . 75.16(8) ?
O111 Lu O03 . . . 120.99(7) ?
O111 Lu O04 . . . 76.77(7) ?
O111 Lu O05 . . . 140.10(8) ?
O111 Lu O06 . . . 143.26(8) ?
O121 Lu O01 . . . 144.15(7) ?
O121 Lu O02 . . . 111.59(7) ?
O121 Lu O03 . . . 73.85(7) ?
O121 Lu O04 . . . 81.89(8) ?
O121 Lu O05 . . . 79.25(7) ?
O121 Lu O06 . . . 141.37(7) ?
O01 Lu O02 . . . 76.41(8) ?
O01 Lu O03 . . . 139.06(8) ?
O01 Lu O04 . . . 74.17(8) ?
O01 Lu O05 . . . 115.99(7) ?
O01 Lu O06 . . . 73.54(7) ?
O02 Lu O03 . . . 72.97(8) ?
O02 Lu O04 . . . 143.51(7) ?
O02 Lu O05 . . . 143.33(7) ?
O02 Lu O06 . . . 79.35(8) ?
O03 Lu O04 . . . 142.78(8) ?
O03 Lu O05 . . . 77.23(8) ?
O03 Lu O06 . . . 74.63(7) ?
O04 Lu O05 . . . 70.73(7) ?
O04 Lu O06 . . . 111.82(8) ?
O05 Lu O06 . . . 72.47(8) ?
S11 C11 C12 . . . 124.4(2) ?
S11 C11 C16 . . . 116.5(2) ?
C12 C11 C16 . . . 119.2(3) ?
C11 S11 O111 . . . 106.29(12) ?
C11 S11 O112 . . . 105.81(14) ?
C11 S11 O113 . . . 108.42(14) ?
O111 S11 O112 . . . 112.18(13) ?
O111 S11 O113 . . . 112.64(13) ?
O112 S11 O113 . . . 111.08(13) ?
Lu O111 S11 . . . 159.42(13) ?
C11 C12 S12 . . . 124.5(2) ?
C11 C12 C13 . . . 119.5(3) ?
S12 C12 C13 . . . 116.0(2) ?
C12 S12 O121 . . . 104.96(14) ?
C12 S12 O122 . . . 106.76(13) ?
C12 S12 O123 . . . 108.35(12) ?
O121 S12 O122 . . . 111.33(11) ?
O121 S12 O123 . . . 112.40(12) ?
O122 S12 O123 . . . 112.54(15) ?
Lu O121 S12 . . . 146.89(11) ?
C12 C13 C14 . . . 120.4(3) ?
C12 C13 H13 . . . 119.0 ?
C14 C13 H13 . . . 120.6 ?
C13 C14 C15 . . . 120.4(3) ?
C13 C14 H14 . . . 120.7 ?
C15 C14 H14 . . . 118.9 ?
C14 C15 C16 . . . 119.6(3) ?
C14 C15 H15 . . . 119.9 ?
C16 C15 H15 . . . 120.3 ?
C11 C16 C15 . . . 121.0(3) ?
C11 C16 H16 . . . 119.3 ?
C15 C16 H16 . . . 119.7 ?
S21 C21 C22 . . . 125.5(4) ?
S21 C21 C26 . . . 115.9(3) ?
C22 C21 C26 . . . 118.6(5) ?
C21 S21 O211 . . . 107.61(13) ?
C21 S21 O212 . . . 105.0(2) ?
C21 S21 O211 . . 4 107.61(13) ?
O211 S21 O212 . . . 110.96(11) ?
O211 S21 O211 . . 4 114.18(15) ?
O212 S21 O211 . . 4 110.96(11) ?
C21 C22 S22 . . . 124.7(4) ?
C21 C22 C23 . . . 119.4(4) ?
S22 C22 C23 . . . 115.8(3) ?
C22 S22 O221 . . . 106.89(12) ?
C22 S22 O222 . . . 106.3(2) ?
C22 S22 O221 . . 4 106.89(12) ?
O221 S22 O222 . . . 111.72(10) ?
O221 S22 O221 . . 4 112.89(16) ?
O222 S22 O221 . . 4 111.72(10) ?
C22 C23 C24 . . . 120.7(4) ?
C22 C23 H23 . . . 120.1 ?
C24 C23 H23 . . . 119.1 ?
C23 C24 C25 . . . 120.4(6) ?
C23 C24 H24 . . . 119.7 ?
C25 C24 H24 . . . 119.9 ?
C24 C25 C26 . . . 119.6(5) ?
C24 C25 H25 . . . 120.5 ?
C26 C25 H25 . . . 119.9 ?
C21 C26 C25 . . . 121.2(4) ?
C21 C26 H26 . . . 119.7 ?
C25 C26 H26 . . . 119.1 ?
Lu O01 H01a . . . 128.35 ?
Lu O01 H01b . . . 124.69 ?
H01a O01 H01b . . . 105.8 ?
Lu O02 H02a . . . 124.4 ?
Lu O02 H02b . . . 125.31 ?
H02a O02 H02b . . . 107.2 ?
Lu O03 H03a . . . 124.96 ?
Lu O03 H03b . . . 125.49 ?
H03a O03 H03b . . . 102.6 ?
Lu O04 H04a . . . 125.66 ?
Lu O04 H04b . . . 118.85 ?
H04a O04 H04b . . . 100.3 ?
Lu O05 H05a . . . 139.2 ?
Lu O05 H05b . . . 117.45 ?
H05a O05 H05b . . . 102.6 ?
Lu O06 H06a . . . 111.14 ?
Lu O06 H06b . . . 143.0 ?
H06a O06 H06b . . . 102.2 ?
H07a O07 H07b . . . 100.6 ?
H08a O08 H08b . . . 110.5 ?

_exptl_crystal_F_000             1324

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?

_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              45
_reflns_limit_l_min              -11
_reflns_limit_l_max              10
_reflns_number_observed          ?
_reflns_d_resolution_high        .733
_reflns_d_resolution_low         17.022

_diffrn_reflns_av_sigmaI/netI    .007
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      150
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'CCD area detector'

_refine_ls_extinction_expression ?
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .025
_refine_ls_wR_factor_all         .023
_refine_ls_goodness_of_fit_all   1.298
_refine_ls_shift/su_mean         .001

#===END