# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1527834'
_audit_update_record             
;
2017-03-02 deposited with the CCDC.
2017-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H13 O13 S2 Yb3'
_chemical_formula_weight         924.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   7.131(4)
_cell_length_b                   9.138(5)
_cell_length_c                   14.261(8)
_cell_angle_alpha                77.831(17)
_cell_angle_beta                 76.835(19)
_cell_angle_gamma                79.429(19)
_cell_volume                     875.5(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    2750
_cell_measurement_theta_min      2.3036
_cell_measurement_theta_max      27.4739

_exptl_crystal_description       flake
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             838
_exptl_absorpt_coefficient_mu    16.199
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2942
_exptl_absorpt_correction_T_max  0.8548
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13532
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         27.54
_reflns_number_total             4021
_reflns_number_gt                3405
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0841P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4021
_refine_ls_number_parameters     253
_refine_ls_number_restraints     385
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1550
_refine_ls_wR_factor_gt          0.1488
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb -1.26715(6) 0.98546(5) 0.54729(4) 0.00748(10) Uani 1 1 d . . .
Yb2 Yb -0.94497(6) 0.65154(5) 0.55546(3) 0.00697(10) Uani 1 1 d . . .
Yb3 Yb -1.42989(6) 0.65008(5) 0.55572(3) 0.00706(10) Uani 1 1 d . . .
S1 S -1.3131(7) 1.1425(4) 0.7593(3) 0.0368(10) Uani 1 1 d U . .
S2 S -0.7940(4) 0.6540(3) 0.7684(2) 0.0142(6) Uani 1 1 d . . .
O1 O -1.3155(13) 1.0095(9) 0.7164(7) 0.0206(14) Uani 1 1 d U . .
O2 O -1.4815(17) 1.2573(11) 0.7437(8) 0.038(2) Uani 1 1 d U . .
O3 O -1.1320(17) 1.2027(12) 0.7240(9) 0.041(2) Uani 1 1 d U . .
O4 O -0.9246(12) 0.5975(9) 0.7227(6) 0.0161(13) Uani 1 1 d U . .
O5 O -0.8490(14) 0.8106(10) 0.7749(7) 0.0225(18) Uani 1 1 d U . .
O6 O -0.5911(12) 0.6198(9) 0.7199(6) 0.0170(14) Uani 1 1 d U . .
O7 O -1.1432(11) 0.4682(8) 0.5759(6) 0.0130(12) Uani 1 1 d U . .
H7B H -1.1542 0.4004 0.6394 0.016 Uiso 1 1 calc R . .
O8 O -1.3442(12) 0.5218(9) 0.4255(6) 0.0138(13) Uani 1 1 d U . .
H8B H -1.3310 0.5896 0.3620 0.017 Uiso 1 1 calc R . .
O9 O -1.6651(12) 0.7566(9) 0.4625(6) 0.0135(13) Uani 1 1 d U . .
H9B H -1.6283 0.7288 0.3974 0.016 Uiso 1 1 calc R . .
O10 O -1.5643(12) 0.9091(8) 0.5774(6) 0.0140(13) Uani 1 1 d U . .
H10A H -1.6406 0.9175 0.6430 0.017 Uiso 1 1 calc R . .
O11 O -0.9593(12) 0.9047(9) 0.5751(6) 0.0158(13) Uani 1 1 d U . .
H11A H -0.9458 0.9131 0.6405 0.019 Uiso 1 1 calc R . .
O12 O -1.1785(12) 0.7818(8) 0.4630(6) 0.0131(12) Uani 1 1 d U . .
H12A H -1.1500 0.7973 0.3914 0.016 Uiso 1 1 calc R . .
O13 O -1.2479(11) 0.7367(8) 0.6387(6) 0.0130(12) Uani 1 1 d U . .
H13A H -1.2769 0.7198 0.7104 0.016 Uiso 1 1 calc R . .
C1 C -1.338(3) 1.0857(14) 0.8896(11) 0.036(4) Uani 1 1 d . . .
C2 C -1.200(2) 1.1262(17) 0.9296(12) 0.038(4) Uani 1 1 d . . .
H2A H -1.0969 1.1721 0.8893 0.045 Uiso 1 1 calc R . .
C3 C -1.217(2) 1.0976(17) 1.0323(13) 0.036(4) Uani 1 1 d . . .
H3A H -1.1265 1.1282 1.0594 0.043 Uiso 1 1 calc R . .
C4 C -1.358(2) 1.0285(17) 1.0901(12) 0.038(4) Uani 1 1 d . . .
H4A H -1.3629 1.0081 1.1572 0.045 Uiso 1 1 calc R . .
C5 C -1.497(2) 1.0163(14) 0.9481(10) 0.025(3) Uani 1 1 d . . .
C6 C -0.8147(17) 0.5454(13) 0.8883(9) 0.014(2) Uani 1 1 d . . .
C7 C -0.6462(19) 0.4583(13) 0.9138(9) 0.018(3) Uani 1 1 d U . .
H7A H -0.5286 0.4586 0.8692 0.021 Uiso 1 1 calc R . .
C8 C -0.6558(19) 0.3700(15) 1.0074(10) 0.022(3) Uani 1 1 d . . .
H8A H -0.5422 0.3169 1.0264 0.026 Uiso 1 1 calc R . .
C9 C -0.8270(18) 0.3611(14) 1.0703(9) 0.018(3) Uani 1 1 d . . .
H9A H -0.8319 0.2958 1.1301 0.021 Uiso 1 1 calc R . .
C10 C -0.9976(18) 0.5484(13) 0.9541(9) 0.015(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O10 2.272(8) . ?
Yb1 O11 2.280(8) . ?
Yb1 O11 2.287(8) 2_376 ?
Yb1 O9 2.298(8) 2_276 ?
Yb1 O10 2.316(8) 2_276 ?
Yb1 O12 2.339(8) . ?
Yb1 O13 2.367(8) . ?
Yb1 O1 2.408(9) . ?
Yb1 Yb3 3.4408(19) . ?
Yb1 Yb2 3.4643(17) . ?
Yb1 Yb2 3.771(2) 2_376 ?
Yb1 Yb1 3.780(2) 2_376 ?
Yb2 O7 2.275(8) 2_366 ?
Yb2 O13 2.299(8) . ?
Yb2 O7 2.316(8) . ?
Yb2 O12 2.354(8) . ?
Yb2 O4 2.365(9) . ?
Yb2 O9 2.371(8) 1_655 ?
Yb2 O11 2.369(8) . ?
Yb2 O8 2.389(8) 2_366 ?
Yb2 S2 3.451(4) . ?
Yb2 Yb3 3.459(2) . ?
Yb2 Yb3 3.671(2) 1_655 ?
Yb3 O13 2.277(8) . ?
Yb3 O8 2.310(8) . ?
Yb3 O9 2.324(8) . ?
Yb3 O12 2.335(8) . ?
Yb3 O6 2.345(9) 1_455 ?
Yb3 O8 2.384(8) 2_266 ?
Yb3 O7 2.417(8) . ?
Yb3 O10 2.441(8) . ?
Yb3 Yb2 3.671(2) 1_455 ?
Yb3 Yb2 3.8031(17) 2_366 ?
S1 O3 1.440(12) . ?
S1 O2 1.467(11) . ?
S1 O1 1.476(10) . ?
S1 C1 1.798(15) . ?
S2 O5 1.429(9) . ?
S2 O6 1.462(9) . ?
S2 O4 1.467(9) . ?
S2 C6 1.776(12) . ?
O6 Yb3 2.345(9) 1_655 ?
O7 Yb2 2.275(8) 2_366 ?
O7 H7B 0.9800 . ?
O8 Yb3 2.384(8) 2_266 ?
O8 Yb2 2.389(8) 2_366 ?
O8 H8B 0.9800 . ?
O9 Yb1 2.298(8) 2_276 ?
O9 Yb2 2.371(8) 1_455 ?
O9 H9B 0.9800 . ?
O10 Yb1 2.316(8) 2_276 ?
O10 H10A 0.9800 . ?
O11 Yb1 2.287(8) 2_376 ?
O11 H11A 0.9800 . ?
O12 H12A 0.9800 . ?
O13 H13A 0.9800 . ?
C1 C2 1.38(2) . ?
C1 C5 1.41(2) . ?
C2 C3 1.41(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.31(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.43(2) 2_277 ?
C4 H4A 0.9300 . ?
C5 C4 1.43(2) 2_277 ?
C5 C5 1.44(3) 2_277 ?
C6 C7 1.391(17) . ?
C6 C10 1.422(17) . ?
C7 C8 1.401(17) . ?
C7 H7A 0.9300 . ?
C8 C9 1.344(18) . ?
C8 H8A 0.9300 . ?
C9 C10 1.437(17) 2_367 ?
C9 H9A 0.9300 . ?
C10 C10 1.41(2) 2_367 ?
C10 C9 1.437(17) 2_367 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Yb1 O11 141.6(3) . . ?
O10 Yb1 O11 142.5(3) . 2_376 ?
O11 Yb1 O11 68.3(3) . 2_376 ?
O10 Yb1 O9 104.2(3) . 2_276 ?
O11 Yb1 O9 109.3(3) . 2_276 ?
O11 Yb1 O9 71.3(3) 2_376 2_276 ?
O10 Yb1 O10 67.9(3) . 2_276 ?
O11 Yb1 O10 141.7(3) . 2_276 ?
O11 Yb1 O10 75.9(3) 2_376 2_276 ?
O9 Yb1 O10 70.0(3) 2_276 2_276 ?
O10 Yb1 O12 82.0(3) . . ?
O11 Yb1 O12 79.9(3) . . ?
O11 Yb1 O12 84.1(3) 2_376 . ?
O9 Yb1 O12 147.1(3) 2_276 . ?
O10 Yb1 O12 83.3(3) 2_276 . ?
O10 Yb1 O13 71.5(3) . . ?
O11 Yb1 O13 70.1(3) . . ?
O11 Yb1 O13 129.5(3) 2_376 . ?
O9 Yb1 O13 151.4(3) 2_276 . ?
O10 Yb1 O13 128.9(3) 2_276 . ?
O12 Yb1 O13 61.4(3) . . ?
O10 Yb1 O1 89.6(3) . . ?
O11 Yb1 O1 79.6(3) . . ?
O11 Yb1 O1 124.1(3) 2_376 . ?
O9 Yb1 O1 78.4(3) 2_276 . ?
O10 Yb1 O1 134.2(3) 2_276 . ?
O12 Yb1 O1 134.4(3) . . ?
O13 Yb1 O1 73.4(3) . . ?
O10 Yb1 Yb3 45.06(19) . . ?
O11 Yb1 Yb3 102.0(2) . . ?
O11 Yb1 Yb3 126.0(2) 2_376 . ?
O9 Yb1 Yb3 148.4(2) 2_276 . ?
O10 Yb1 Yb3 87.78(19) 2_276 . ?
O12 Yb1 Yb3 42.5(2) . . ?
O13 Yb1 Yb3 41.2(2) . . ?
O1 Yb1 Yb3 104.2(2) . . ?
O10 Yb1 Yb2 104.12(19) . . ?
O11 Yb1 Yb2 42.8(2) . . ?
O11 Yb1 Yb2 88.3(2) 2_376 . ?
O9 Yb1 Yb2 151.4(2) 2_276 . ?
O10 Yb1 Yb2 125.2(2) 2_276 . ?
O12 Yb1 Yb2 42.6(2) . . ?
O13 Yb1 Yb2 41.31(19) . . ?
O1 Yb1 Yb2 98.2(2) . . ?
Yb3 Yb1 Yb2 60.13(4) . . ?
O10 Yb1 Yb2 136.95(19) . 2_376 ?
O11 Yb1 Yb2 81.1(2) . 2_376 ?
O11 Yb1 Yb2 36.7(2) 2_376 2_376 ?
O9 Yb1 Yb2 36.8(2) 2_276 2_376 ?
O10 Yb1 Yb2 78.32(19) 2_276 2_376 ?
O12 Yb1 Yb2 120.5(2) . 2_376 ?
O13 Yb1 Yb2 150.6(2) . 2_376 ?
O1 Yb1 Yb2 95.8(2) . 2_376 ?
Yb3 Yb1 Yb2 160.02(2) . 2_376 ?
Yb2 Yb1 Yb2 117.18(4) . 2_376 ?
O10 Yb1 Yb1 162.3(2) . 2_376 ?
O11 Yb1 Yb1 34.2(2) . 2_376 ?
O11 Yb1 Yb1 34.1(2) 2_376 2_376 ?
O9 Yb1 Yb1 90.4(2) 2_276 2_376 ?
O10 Yb1 Yb1 109.1(2) 2_276 2_376 ?
O12 Yb1 Yb1 80.3(2) . 2_376 ?
O13 Yb1 Yb1 100.39(19) . 2_376 ?
O1 Yb1 Yb1 103.3(2) . 2_376 ?
Yb3 Yb1 Yb1 118.76(3) . 2_376 ?
Yb2 Yb1 Yb1 62.56(3) . 2_376 ?
Yb2 Yb1 Yb1 54.62(2) 2_376 2_376 ?
O7 Yb2 O13 130.5(3) 2_366 . ?
O7 Yb2 O7 70.9(3) 2_366 . ?
O13 Yb2 O7 71.8(3) . . ?
O7 Yb2 O12 79.8(3) 2_366 . ?
O13 Yb2 O12 62.1(3) . . ?
O7 Yb2 O12 79.1(3) . . ?
O7 Yb2 O4 138.0(3) 2_366 . ?
O13 Yb2 O4 74.1(3) . . ?
O7 Yb2 O4 92.4(3) . . ?
O12 Yb2 O4 136.0(3) . . ?
O7 Yb2 O9 76.2(3) 2_366 1_655 ?
O13 Yb2 O9 137.5(3) . 1_655 ?
O7 Yb2 O9 146.7(3) . 1_655 ?
O12 Yb2 O9 100.2(3) . 1_655 ?
O4 Yb2 O9 109.2(3) . 1_655 ?
O7 Yb2 O11 133.7(3) 2_366 . ?
O13 Yb2 O11 69.8(3) . . ?
O7 Yb2 O11 141.1(3) . . ?
O12 Yb2 O11 77.8(3) . . ?
O4 Yb2 O11 83.1(3) . . ?
O9 Yb2 O11 68.7(3) 1_655 . ?
O7 Yb2 O8 72.4(3) 2_366 2_366 ?
O13 Yb2 O8 142.7(3) . 2_366 ?
O7 Yb2 O8 95.7(3) . 2_366 ?
O12 Yb2 O8 151.8(3) . 2_366 ?
O4 Yb2 O8 71.4(3) . 2_366 ?
O9 Yb2 O8 69.1(3) 1_655 2_366 ?
O11 Yb2 O8 118.8(3) . 2_366 ?
O7 Yb2 S2 139.7(2) 2_366 . ?
O13 Yb2 S2 84.6(2) . . ?
O7 Yb2 S2 112.0(2) . . ?
O12 Yb2 S2 140.4(2) . . ?
O4 Yb2 S2 19.9(2) . . ?
O9 Yb2 S2 90.0(2) 1_655 . ?
O11 Yb2 S2 70.5(2) . . ?
O8 Yb2 S2 67.3(2) 2_366 . ?
O7 Yb2 Yb3 90.0(2) 2_366 . ?
O13 Yb2 Yb3 40.6(2) . . ?
O7 Yb2 Yb3 44.20(19) . . ?
O12 Yb2 Yb3 42.24(19) . . ?
O4 Yb2 Yb3 104.6(2) . . ?
O9 Yb2 Yb3 142.20(19) 1_655 . ?
O11 Yb2 Yb3 99.6(2) . . ?
O8 Yb2 Yb3 139.9(2) 2_366 . ?
S2 Yb2 Yb3 120.88(5) . . ?
O7 Yb2 Yb1 120.2(2) 2_366 . ?
O13 Yb2 Yb1 42.83(19) . . ?
O7 Yb2 Yb1 103.5(2) . . ?
O12 Yb2 Yb1 42.3(2) . . ?
O4 Yb2 Yb1 100.79(19) . . ?
O9 Yb2 Yb1 97.16(19) 1_655 . ?
O11 Yb2 Yb1 40.9(2) . . ?
O8 Yb2 Yb1 159.7(2) 2_366 . ?
S2 Yb2 Yb1 98.80(5) . . ?
Yb3 Yb2 Yb1 59.60(3) . . ?
O7 Yb2 Yb3 89.9(2) 2_366 1_655 ?
O13 Yb2 Yb3 139.5(2) . 1_655 ?
O7 Yb2 Yb3 135.38(19) . 1_655 ?
O12 Yb2 Yb3 138.10(19) . 1_655 ?
O4 Yb2 Yb3 75.3(2) . 1_655 ?
O9 Yb2 Yb3 38.10(19) 1_655 1_655 ?
O11 Yb2 Yb3 80.8(2) . 1_655 ?
O8 Yb2 Yb3 39.7(2) 2_366 1_655 ?
S2 Yb2 Yb3 59.08(5) . 1_655 ?
Yb3 Yb2 Yb3 179.582(18) . 1_655 ?
Yb1 Yb2 Yb3 120.81(3) . 1_655 ?
O13 Yb3 O8 131.9(3) . . ?
O13 Yb3 O9 136.2(3) . . ?
O8 Yb3 O9 76.6(3) . . ?
O13 Yb3 O12 62.8(3) . . ?
O8 Yb3 O12 81.5(3) . . ?
O9 Yb3 O12 98.2(3) . . ?
O13 Yb3 O6 73.3(3) . 1_455 ?
O8 Yb3 O6 140.3(3) . 1_455 ?
O9 Yb3 O6 106.7(3) . 1_455 ?
O12 Yb3 O6 134.8(3) . 1_455 ?
O13 Yb3 O8 142.8(3) . 2_266 ?
O8 Yb3 O8 71.0(3) . 2_266 ?
O9 Yb3 O8 70.0(3) . 2_266 ?
O12 Yb3 O8 151.7(3) . 2_266 ?
O6 Yb3 O8 73.3(3) 1_455 2_266 ?
O13 Yb3 O7 70.4(3) . . ?
O8 Yb3 O7 71.3(3) . . ?
O9 Yb3 O7 147.9(3) . . ?
O12 Yb3 O7 77.4(3) . . ?
O6 Yb3 O7 98.0(3) 1_455 . ?
O8 Yb3 O7 98.7(3) 2_266 . ?
O13 Yb3 O10 70.1(3) . . ?
O8 Yb3 O10 135.5(3) . . ?
O9 Yb3 O10 67.5(3) . . ?
O12 Yb3 O10 78.6(3) . . ?
O6 Yb3 O10 77.1(3) 1_455 . ?
O8 Yb3 O10 117.1(3) 2_266 . ?
O7 Yb3 O10 139.8(3) . . ?
O13 Yb3 Yb1 43.22(19) . . ?
O8 Yb3 Yb1 122.3(2) . . ?
O9 Yb3 Yb1 95.2(2) . . ?
O12 Yb3 Yb1 42.6(2) . . ?
O6 Yb3 Yb1 97.1(2) 1_455 . ?
O8 Yb3 Yb1 158.35(19) 2_266 . ?
O7 Yb3 Yb1 101.88(18) . . ?
O10 Yb3 Yb1 41.22(19) . . ?
O13 Yb3 Yb2 41.1(2) . . ?
O8 Yb3 Yb2 90.8(2) . . ?
O9 Yb3 Yb2 140.7(2) . . ?
O12 Yb3 Yb2 42.7(2) . . ?
O6 Yb3 Yb2 106.6(2) 1_455 . ?
O8 Yb3 Yb2 140.63(19) 2_266 . ?
O7 Yb3 Yb2 41.91(18) . . ?
O10 Yb3 Yb2 100.51(19) . . ?
Yb1 Yb3 Yb2 60.27(2) . . ?
O13 Yb3 Yb2 138.7(2) . 1_455 ?
O8 Yb3 Yb2 89.4(2) . 1_455 ?
O9 Yb3 Yb2 39.0(2) . 1_455 ?
O12 Yb3 Yb2 137.0(2) . 1_455 ?
O6 Yb3 Yb2 73.5(2) 1_455 1_455 ?
O8 Yb3 Yb2 39.78(19) 2_266 1_455 ?
O7 Yb3 Yb2 138.50(18) . 1_455 ?
O10 Yb3 Yb2 79.10(19) . 1_455 ?
Yb1 Yb3 Yb2 119.32(3) . 1_455 ?
Yb2 Yb3 Yb2 179.582(18) . 1_455 ?
O13 Yb3 Yb2 100.4(2) . 2_366 ?
O8 Yb3 Yb2 36.7(2) . 2_366 ?
O9 Yb3 Yb2 113.3(2) . 2_366 ?
O12 Yb3 Yb2 75.87(19) . 2_366 ?
O6 Yb3 Yb2 124.1(2) 1_455 2_366 ?
O8 Yb3 Yb2 85.22(19) 2_266 2_366 ?
O7 Yb3 Yb2 34.6(2) . 2_366 ?
O10 Yb3 Yb2 154.33(19) . 2_366 ?
Yb1 Yb3 Yb2 115.75(4) . 2_366 ?
Yb2 Yb3 Yb2 61.80(3) . 2_366 ?
Yb2 Yb3 Yb2 118.50(3) 1_455 2_366 ?
O3 S1 O2 112.2(7) . . ?
O3 S1 O1 111.9(6) . . ?
O2 S1 O1 110.6(7) . . ?
O3 S1 C1 106.9(8) . . ?
O2 S1 C1 106.1(7) . . ?
O1 S1 C1 108.8(6) . . ?
O5 S2 O6 112.5(5) . . ?
O5 S2 O4 112.7(5) . . ?
O6 S2 O4 111.0(5) . . ?
O5 S2 C6 109.1(6) . . ?
O6 S2 C6 106.1(5) . . ?
O4 S2 C6 104.9(5) . . ?
O5 S2 Yb2 99.8(4) . . ?
O6 S2 Yb2 90.3(4) . . ?
O4 S2 Yb2 33.2(3) . . ?
C6 S2 Yb2 137.3(4) . . ?
S1 O1 Yb1 129.6(5) . . ?
S2 O4 Yb2 126.9(5) . . ?
S2 O6 Yb3 133.6(5) . 1_655 ?
Yb2 O7 Yb2 109.1(3) 2_366 . ?
Yb2 O7 Yb3 108.2(3) 2_366 . ?
Yb2 O7 Yb3 93.9(3) . . ?
Yb2 O7 H7B 114.5 2_366 . ?
Yb2 O7 H7B 114.5 . . ?
Yb3 O7 H7B 114.5 . . ?
Yb3 O8 Yb3 109.0(3) . 2_266 ?
Yb3 O8 Yb2 108.0(3) . 2_366 ?
Yb3 O8 Yb2 100.5(3) 2_266 2_366 ?
Yb3 O8 H8B 112.8 . . ?
Yb3 O8 H8B 112.8 2_266 . ?
Yb2 O8 H8B 112.8 2_366 . ?
Yb1 O9 Yb3 111.9(3) 2_276 . ?
Yb1 O9 Yb2 107.7(3) 2_276 1_455 ?
Yb3 O9 Yb2 102.9(3) . 1_455 ?
Yb1 O9 H9B 111.3 2_276 . ?
Yb3 O9 H9B 111.3 . . ?
Yb2 O9 H9B 111.3 1_455 . ?
Yb1 O10 Yb1 112.1(3) . 2_276 ?
Yb1 O10 Yb3 93.7(3) . . ?
Yb1 O10 Yb3 107.2(3) 2_276 . ?
Yb1 O10 H10A 114.0 . . ?
Yb1 O10 H10A 114.0 2_276 . ?
Yb3 O10 H10A 114.0 . . ?
Yb1 O11 Yb1 111.7(3) . 2_376 ?
Yb1 O11 Yb2 96.3(3) . . ?
Yb1 O11 Yb2 108.1(3) 2_376 . ?
Yb1 O11 H11A 113.2 . . ?
Yb1 O11 H11A 113.2 2_376 . ?
Yb2 O11 H11A 113.2 . . ?
Yb3 O12 Yb1 94.8(3) . . ?
Yb3 O12 Yb2 95.1(3) . . ?
Yb1 O12 Yb2 95.2(3) . . ?
Yb3 O12 H12A 121.6 . . ?
Yb1 O12 H12A 121.6 . . ?
Yb2 O12 H12A 121.6 . . ?
Yb3 O13 Yb2 98.2(3) . . ?
Yb3 O13 Yb1 95.6(3) . . ?
Yb2 O13 Yb1 95.9(3) . . ?
Yb3 O13 H13A 120.5 . . ?
Yb2 O13 H13A 120.5 . . ?
Yb1 O13 H13A 120.5 . . ?
C2 C1 C5 122.1(14) . . ?
C2 C1 S1 115.5(12) . . ?
C5 C1 S1 122.2(13) . . ?
C1 C2 C3 119.5(16) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C4 C3 C2 121.0(17) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 121.5(15) . 2_277 ?
C3 C4 H4A 119.3 . . ?
C5 C4 H4A 119.3 2_277 . ?
C1 C5 C4 124.1(13) . 2_277 ?
C1 C5 C5 116.4(18) . 2_277 ?
C4 C5 C5 119.4(17) 2_277 2_277 ?
C7 C6 C10 122.4(11) . . ?
C7 C6 S2 117.2(9) . . ?
C10 C6 S2 120.4(9) . . ?
C6 C7 C8 119.2(12) . . ?
C6 C7 H7A 120.4 . . ?
C8 C7 H7A 120.4 . . ?
C9 C8 C7 120.9(12) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C8 C9 C10 120.7(11) . 2_367 ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 2_367 . ?
C10 C10 C6 116.4(13) 2_367 . ?
C10 C10 C9 120.2(14) 2_367 2_367 ?
C6 C10 C9 123.3(11) . 2_367 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         6.071
_refine_diff_density_min         -4.414
_refine_diff_density_rms         0.550
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1527835'
_audit_update_record             
;
2017-03-02 deposited with the CCDC.
2017-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H13 Gd3 O13 S2'
_chemical_formula_weight         877.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   7.373(6)
_cell_length_b                   9.398(8)
_cell_length_c                   14.426(11)
_cell_angle_alpha                77.28(3)
_cell_angle_beta                 76.81(3)
_cell_angle_gamma                78.97(3)
_cell_volume                     938.7(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    3050
_cell_measurement_theta_min      2.2467
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       flake
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             802
_exptl_absorpt_coefficient_mu    10.761
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2221
_exptl_absorpt_correction_T_max  0.8136
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9411
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         27.59
_reflns_number_total             4087
_reflns_number_gt                3842
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1710P)²+86.7884P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4087
_refine_ls_number_parameters     253
_refine_ls_number_restraints     370
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.1041
_refine_ls_wR_factor_ref         0.2745
_refine_ls_wR_factor_gt          0.2715
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.55560(5) 0.14965(4) 0.05853(3) 0.01303(9) Uani 1 1 d . . .
Gd2 Gd 0.23068(5) 0.48650(4) 0.05035(3) 0.01320(9) Uani 1 1 d . . .
Gd3 Gd 0.06844(5) 0.14728(4) 0.05919(3) 0.01300(9) Uani 1 1 d . . .
S1 S 0.7098(3) 0.1516(3) 0.27298(16) 0.0263(6) Uani 1 1 d U . .
S2 S 0.1813(7) 0.6446(4) 0.2619(3) 0.0611(10) Uani 1 1 d U . .
O1 O 0.5854(10) 0.1001(8) 0.2264(5) 0.0287(9) Uani 1 1 d U . .
O2 O 0.9051(11) 0.1154(9) 0.2264(5) 0.0319(11) Uani 1 1 d U . .
O3 O 0.6573(13) 0.3045(10) 0.2774(6) 0.0407(15) Uani 1 1 d U . .
O4 O 0.1782(11) 0.5169(9) 0.2195(5) 0.0343(9) Uani 1 1 d U . .
O5 O 0.3557(16) 0.7052(12) 0.2241(7) 0.0582(16) Uani 1 1 d U . .
O6 O 0.0163(16) 0.7570(12) 0.2482(7) 0.0570(18) Uani 1 1 d U . .
O7 O 0.5369(10) 0.4058(8) 0.0770(5) 0.0294(9) Uani 1 1 d U . .
H7B H 0.5509 0.4139 0.1415 0.035 Uiso 1 1 calc R . .
O8 O -0.0637(10) 0.4027(8) 0.0811(5) 0.0287(9) Uani 1 1 d U . .
H8B H -0.1392 0.4103 0.1457 0.034 Uiso 1 1 calc R . .
O9 O -0.1665(10) 0.2537(8) -0.0362(5) 0.0266(10) Uani 1 1 d U . .
H9B H -0.1305 0.2255 -0.1001 0.032 Uiso 1 1 calc R . .
O10 O 0.1549(10) 0.0239(8) -0.0764(5) 0.0265(10) Uani 1 1 d U . .
H10A H 0.1666 0.0923 -0.1388 0.032 Uiso 1 1 calc R . .
O11 O 0.3619(10) -0.0308(8) 0.0762(4) 0.0271(9) Uani 1 1 d U . .
H11A H 0.3534 -0.0989 0.1386 0.032 Uiso 1 1 calc R . .
O12 O 0.2501(10) 0.2386(8) 0.1425(5) 0.0298(9) Uani 1 1 d U . .
H12A H 0.2223 0.2222 0.2134 0.036 Uiso 1 1 calc R . .
O13 O 0.3161(9) 0.2819(8) -0.0310(4) 0.0256(9) Uani 1 1 d U . .
H13A H 0.3430 0.2982 -0.1020 0.031 Uiso 1 1 calc R . .
C1 C 0.6852(13) 0.0476(10) 0.3912(6) 0.0220(19) Uani 1 1 d U . .
C2 C 0.8445(14) -0.0406(15) 0.4150(7) 0.036(3) Uani 1 1 d . . .
H2A H 0.9581 -0.0400 0.3708 0.043 Uiso 1 1 calc R . .
C3 C 0.8357(16) -0.1328(14) 0.5072(8) 0.038(3) Uani 1 1 d . . .
H3A H 0.9450 -0.1886 0.5252 0.046 Uiso 1 1 calc R . .
C4 C 0.6592(14) -0.1402(13) 0.5725(7) 0.031(3) Uani 1 1 d . . .
H4A H 0.6517 -0.2049 0.6317 0.037 Uiso 1 1 calc R . .
C5 C 0.5075(15) 0.0468(11) 0.4537(7) 0.027(2) Uani 1 1 d U . .
C6 C 0.164(3) 0.5875(16) 0.3887(9) 0.060(5) Uani 1 1 d . . .
C7 C 0.282(3) 0.621(2) 0.4341(12) 0.077(6) Uani 1 1 d . . .
H7A H 0.3810 0.6670 0.3953 0.092 Uiso 1 1 calc R . .
C8 C 0.275(2) 0.5946(17) 0.5321(12) 0.063(4) Uani 1 1 d . . .
H8A H 0.3646 0.6226 0.5581 0.076 Uiso 1 1 calc R . .
C9 C 0.125(2) 0.5226(17) 0.5919(11) 0.056(3) Uani 1 1 d U . .
H9A H 0.1157 0.5024 0.6588 0.067 Uiso 1 1 calc R . .
C10 C 0.009(2) 0.5185(14) 0.4487(9) 0.042(2) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O11 2.356(7) 2_655 ?
Gd1 O11 2.356(8) . ?
Gd1 O12 2.391(7) . ?
Gd1 O13 2.414(7) . ?
Gd1 O1 2.416(7) . ?
Gd1 O9 2.434(7) 1_655 ?
Gd1 O7 2.454(8) . ?
Gd1 O10 2.453(7) 2_655 ?
Gd1 Gd2 3.583(3) . ?
Gd1 Gd3 3.594(3) . ?
Gd1 Gd3 3.779(3) 1_655 ?
Gd1 Gd1 3.878(3) 2_655 ?
Gd2 O7 2.331(8) . ?
Gd2 O8 2.364(8) . ?
Gd2 O9 2.368(7) 2_565 ?
Gd2 O13 2.380(7) . ?
Gd2 O7 2.396(7) 2_665 ?
Gd2 O12 2.410(7) . ?
Gd2 O8 2.429(7) 2_565 ?
Gd2 O4 2.453(8) . ?
Gd2 Gd3 3.580(3) . ?
Gd2 Gd1 3.900(3) 2_665 ?
Gd2 Gd3 3.936(3) 2_565 ?
Gd3 O12 2.367(9) . ?
Gd3 O13 2.388(7) . ?
Gd3 O9 2.390(7) . ?
Gd3 O10 2.393(7) . ?
Gd3 O2 2.419(7) 1_455 ?
Gd3 O10 2.451(8) 2 ?
Gd3 O8 2.472(8) . ?
Gd3 O11 2.494(7) . ?
Gd3 Gd1 3.779(3) 1_455 ?
Gd3 Gd1 3.916(3) 2_655 ?
S1 O3 1.426(9) . ?
S1 O2 1.454(8) . ?
S1 O1 1.456(9) . ?
S1 C1 1.757(9) . ?
S2 O5 1.449(13) . ?
S2 O6 1.470(12) . ?
S2 O4 1.468(10) . ?
S2 C6 1.771(13) . ?
O2 Gd3 2.419(7) 1_655 ?
O7 Gd2 2.396(7) 2_665 ?
O7 H7B 0.9800 . ?
O8 Gd2 2.429(7) 2_565 ?
O8 H8B 0.9800 . ?
O9 Gd2 2.368(7) 2_565 ?
O9 Gd1 2.434(7) 1_455 ?
O9 H9B 0.9800 . ?
O10 Gd3 2.451(8) 2 ?
O10 Gd1 2.453(7) 2_655 ?
O10 H10A 0.9800 . ?
O11 Gd1 2.356(7) 2_655 ?
O11 H11A 0.9800 . ?
O12 H12A 0.9800 . ?
O13 H13A 0.9800 . ?
C1 C2 1.368(14) . ?
C1 C5 1.411(13) . ?
C2 C3 1.413(15) . ?
C2 H2A 0.9300 . ?
C3 C4 1.426(14) . ?
C3 H3A 0.9300 . ?
C4 C5 1.441(14) 2_656 ?
C4 H4A 0.9300 . ?
C5 C5 1.422(18) 2_656 ?
C5 C4 1.441(14) 2_656 ?
C6 C7 1.32(3) . ?
C6 C10 1.44(2) . ?
C7 C8 1.37(2) . ?
C7 H7A 0.9300 . ?
C8 C9 1.42(2) . ?
C8 H8A 0.9300 . ?
C9 C10 1.41(2) 2_566 ?
C9 H9A 0.9300 . ?
C10 C9 1.41(2) 2_566 ?
C10 C10 1.43(2) 2_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Gd1 O11 69.2(3) 2_655 . ?
O11 Gd1 O12 129.3(3) 2_655 . ?
O11 Gd1 O12 72.7(3) . . ?
O11 Gd1 O13 80.3(2) 2_655 . ?
O11 Gd1 O13 77.9(2) . . ?
O12 Gd1 O13 59.8(2) . . ?
O11 Gd1 O1 139.2(2) 2_655 . ?
O11 Gd1 O1 95.6(2) . . ?
O12 Gd1 O1 75.7(2) . . ?
O13 Gd1 O1 135.1(2) . . ?
O11 Gd1 O9 76.9(3) 2_655 1_655 ?
O11 Gd1 O9 145.7(2) . 1_655 ?
O12 Gd1 O9 137.2(3) . 1_655 ?
O13 Gd1 O9 101.7(2) . 1_655 ?
O1 Gd1 O9 107.1(3) . 1_655 ?
O11 Gd1 O7 133.5(2) 2_655 . ?
O11 Gd1 O7 141.0(2) . . ?
O12 Gd1 O7 69.0(3) . . ?
O13 Gd1 O7 76.7(3) . . ?
O1 Gd1 O7 82.2(2) . . ?
O9 Gd1 O7 69.1(2) 1_655 . ?
O11 Gd1 O10 72.9(2) 2_655 2_655 ?
O11 Gd1 O10 96.1(3) . 2_655 ?
O12 Gd1 O10 144.0(2) . 2_655 ?
O13 Gd1 O10 152.9(2) . 2_655 ?
O1 Gd1 O10 71.4(2) . 2_655 ?
O9 Gd1 O10 68.5(2) 1_655 2_655 ?
O7 Gd1 O10 119.5(3) . 2_655 ?
O11 Gd1 Gd2 119.55(17) 2_655 . ?
O11 Gd1 Gd2 103.32(18) . . ?
O12 Gd1 Gd2 41.93(17) . . ?
O13 Gd1 Gd2 41.28(17) . . ?
O1 Gd1 Gd2 100.44(17) . . ?
O9 Gd1 Gd2 97.55(17) 1_655 . ?
O7 Gd1 Gd2 40.23(18) . . ?
O10 Gd1 Gd2 159.70(19) 2_655 . ?
O11 Gd1 Gd3 88.73(18) 2_655 . ?
O11 Gd1 Gd3 43.68(17) . . ?
O12 Gd1 Gd3 40.7(2) . . ?
O13 Gd1 Gd3 41.28(16) . . ?
O1 Gd1 Gd3 106.27(18) . . ?
O9 Gd1 Gd3 142.54(16) 1_655 . ?
O7 Gd1 Gd3 99.30(18) . . ?
O10 Gd1 Gd3 139.76(18) 2_655 . ?
Gd2 Gd1 Gd3 59.85(5) . . ?
O11 Gd1 Gd3 91.11(18) 2_655 1_655 ?
O11 Gd1 Gd3 135.66(17) . 1_655 ?
O12 Gd1 Gd3 139.5(2) . 1_655 ?
O13 Gd1 Gd3 139.34(16) . 1_655 ?
O1 Gd1 Gd3 73.44(18) . 1_655 ?
O9 Gd1 Gd3 38.01(16) 1_655 1_655 ?
O7 Gd1 Gd3 81.30(18) . 1_655 ?
O10 Gd1 Gd3 39.58(18) 2_655 1_655 ?
Gd2 Gd1 Gd3 120.78(5) . 1_655 ?
Gd3 Gd1 Gd3 179.313(15) . 1_655 ?
O11 Gd1 Gd1 34.60(18) 2_655 2_655 ?
O11 Gd1 Gd1 34.59(16) . 2_655 ?
O12 Gd1 Gd1 101.8(2) . 2_655 ?
O13 Gd1 Gd1 76.73(18) . 2_655 ?
O1 Gd1 Gd1 121.31(19) . 2_655 ?
O9 Gd1 Gd1 111.31(18) 1_655 2_655 ?
O7 Gd1 Gd1 152.83(18) . 2_655 ?
O10 Gd1 Gd1 83.46(19) 2_655 2_655 ?
Gd2 Gd1 Gd1 116.07(6) . 2_655 ?
Gd3 Gd1 Gd1 63.08(3) . 2_655 ?
Gd3 Gd1 Gd1 116.50(3) 1_655 2_655 ?
O7 Gd2 O8 140.7(3) . . ?
O7 Gd2 O9 108.8(3) . 2_565 ?
O8 Gd2 O9 106.6(2) . 2_565 ?
O7 Gd2 O13 79.7(3) . . ?
O8 Gd2 O13 79.9(2) . . ?
O9 Gd2 O13 147.1(2) 2_565 . ?
O7 Gd2 O7 67.0(3) . 2_665 ?
O8 Gd2 O7 142.7(3) . 2_665 ?
O9 Gd2 O7 71.2(2) 2_565 2_665 ?
O13 Gd2 O7 84.2(2) . 2_665 ?
O7 Gd2 O12 70.8(3) . . ?
O8 Gd2 O12 69.9(3) . . ?
O9 Gd2 O12 152.9(2) 2_565 . ?
O13 Gd2 O12 60.0(2) . . ?
O7 Gd2 O12 128.4(2) 2_665 . ?
O7 Gd2 O8 140.2(2) . 2_565 ?
O8 Gd2 O8 69.5(3) . 2_565 ?
O9 Gd2 O8 69.2(3) 2_565 2_565 ?
O13 Gd2 O8 83.9(2) . 2_565 ?
O7 Gd2 O8 75.5(3) 2_665 2_565 ?
O12 Gd2 O8 129.2(3) . 2_565 ?
O7 Gd2 O4 81.3(3) . . ?
O8 Gd2 O4 90.1(3) . . ?
O9 Gd2 O4 77.8(2) 2_565 . ?
O13 Gd2 O4 135.1(2) . . ?
O7 Gd2 O4 124.1(3) 2_665 . ?
O12 Gd2 O4 75.3(3) . . ?
O8 Gd2 O4 133.1(2) 2_565 . ?
O7 Gd2 Gd3 102.2(2) . . ?
O8 Gd2 Gd3 43.41(18) . . ?
O9 Gd2 Gd3 148.87(18) 2_565 . ?
O13 Gd2 Gd3 41.42(16) . . ?
O7 Gd2 Gd3 125.0(2) 2_665 . ?
O12 Gd2 Gd3 41.0(2) . . ?
O8 Gd2 Gd3 88.2(2) 2_565 . ?
O4 Gd2 Gd3 105.5(2) . . ?
O7 Gd2 Gd1 42.8(2) . . ?
O8 Gd2 Gd1 102.59(18) . . ?
O9 Gd2 Gd1 150.71(18) 2_565 . ?
O13 Gd2 Gd1 41.99(17) . . ?
O7 Gd2 Gd1 86.93(18) 2_665 . ?
O12 Gd2 Gd1 41.54(17) . . ?
O8 Gd2 Gd1 124.80(18) 2_565 . ?
O4 Gd2 Gd1 100.15(18) . . ?
Gd3 Gd2 Gd1 60.23(6) . . ?
O7 Gd2 Gd1 80.56(19) . 2_665 ?
O8 Gd2 Gd1 138.67(17) . 2_665 ?
O9 Gd2 Gd1 36.26(16) 2_565 2_665 ?
O13 Gd2 Gd1 120.93(16) . 2_665 ?
O7 Gd2 Gd1 37.00(19) 2_665 2_665 ?
O12 Gd2 Gd1 150.77(19) . 2_665 ?
O8 Gd2 Gd1 77.33(19) 2_565 2_665 ?
O4 Gd2 Gd1 95.3(2) . 2_665 ?
Gd3 Gd2 Gd1 159.23(3) . 2_665 ?
Gd1 Gd2 Gd1 116.59(6) . 2_665 ?
O7 Gd2 Gd3 138.22(19) . 2_565 ?
O8 Gd2 Gd3 81.04(18) . 2_565 ?
O9 Gd2 Gd3 34.35(18) 2_565 2_565 ?
O13 Gd2 Gd3 120.69(17) . 2_565 ?
O7 Gd2 Gd3 78.57(18) 2_665 2_565 ?
O12 Gd2 Gd3 150.52(18) . 2_565 ?
O8 Gd2 Gd3 36.93(18) 2_565 2_565 ?
O4 Gd2 Gd3 100.33(18) . 2_565 ?
Gd3 Gd2 Gd3 117.02(6) . 2_565 ?
Gd1 Gd2 Gd3 159.19(3) . 2_565 ?
Gd1 Gd2 Gd3 57.66(6) 2_665 2_565 ?
O12 Gd3 O13 60.5(2) . . ?
O12 Gd3 O9 135.5(3) . . ?
O13 Gd3 O9 99.1(2) . . ?
O12 Gd3 O10 131.9(2) . . ?
O13 Gd3 O10 82.2(2) . . ?
O9 Gd3 O10 75.6(2) . . ?
O12 Gd3 O2 74.4(3) . 1_455 ?
O13 Gd3 O2 133.7(3) . 1_455 ?
O9 Gd3 O2 106.2(2) . 1_455 ?
O10 Gd3 O2 141.1(3) . 1_455 ?
O12 Gd3 O10 144.5(2) . 2 ?
O13 Gd3 O10 152.7(2) . 2 ?
O9 Gd3 O10 69.2(2) . 2 ?
O10 Gd3 O10 71.1(2) . 2 ?
O2 Gd3 O10 73.5(3) 1_455 2 ?
O12 Gd3 O8 68.8(3) . . ?
O13 Gd3 O8 77.6(2) . . ?
O9 Gd3 O8 68.2(3) . . ?
O10 Gd3 O8 134.5(2) . . ?
O2 Gd3 O8 77.0(2) 1_455 . ?
O10 Gd3 O8 117.4(2) 2 . ?
O12 Gd3 O11 70.7(3) . . ?
O13 Gd3 O11 75.8(2) . . ?
O9 Gd3 O11 147.1(2) . . ?
O10 Gd3 O11 71.6(2) . . ?
O2 Gd3 O11 99.9(2) 1_455 . ?
O10 Gd3 O11 100.3(2) 2 . ?
O8 Gd3 O11 138.7(3) . . ?
O12 Gd3 Gd2 41.91(17) . . ?
O13 Gd3 Gd2 41.25(17) . . ?
O9 Gd3 Gd2 95.73(19) . . ?
O10 Gd3 Gd2 121.34(17) . . ?
O2 Gd3 Gd2 97.4(2) 1_455 . ?
O10 Gd3 Gd2 158.47(16) 2 . ?
O8 Gd3 Gd2 41.09(19) . . ?
O11 Gd3 Gd2 100.45(19) . . ?
O12 Gd3 Gd1 41.21(17) . . ?
O13 Gd3 Gd1 41.81(16) . . ?
O9 Gd3 Gd1 140.61(16) . . ?
O10 Gd3 Gd1 90.82(18) . . ?
O2 Gd3 Gd1 107.2(2) 1_455 . ?
O10 Gd3 Gd1 141.06(16) 2 . ?
O8 Gd3 Gd1 100.03(19) . . ?
O11 Gd3 Gd1 40.72(18) . . ?
Gd2 Gd3 Gd1 59.92(3) . . ?
O12 Gd3 Gd1 138.58(17) . 1_455 ?
O13 Gd3 Gd1 137.57(16) . 1_455 ?
O9 Gd3 Gd1 38.84(16) . 1_455 ?
O10 Gd3 Gd1 89.35(18) . 1_455 ?
O2 Gd3 Gd1 73.0(2) 1_455 1_455 ?
O10 Gd3 Gd1 39.61(16) 2 1_455 ?
O8 Gd3 Gd1 79.39(19) . 1_455 ?
O11 Gd3 Gd1 139.94(18) . 1_455 ?
Gd2 Gd3 Gd1 119.44(3) . 1_455 ?
Gd1 Gd3 Gd1 179.313(15) . 1_455 ?
O12 Gd3 Gd1 101.20(18) . 2_655 ?
O13 Gd3 Gd1 76.18(17) . 2_655 ?
O9 Gd3 Gd1 112.15(17) . 2_655 ?
O10 Gd3 Gd1 36.60(17) . 2_655 ?
O2 Gd3 Gd1 125.44(18) 1_455 2_655 ?
O10 Gd3 Gd1 85.39(17) 2 2_655 ?
O8 Gd3 Gd1 153.43(16) . 2_655 ?
O11 Gd3 Gd1 34.97(17) . 2_655 ?
Gd2 Gd3 Gd1 115.20(6) . 2_655 ?
Gd1 Gd3 Gd1 62.01(4) . 2_655 ?
Gd1 Gd3 Gd1 118.41(4) 1_455 2_655 ?
O3 S1 O2 112.8(5) . . ?
O3 S1 O1 111.8(5) . . ?
O2 S1 O1 110.4(5) . . ?
O3 S1 C1 109.3(5) . . ?
O2 S1 C1 106.5(4) . . ?
O1 S1 C1 105.5(5) . . ?
O5 S2 O6 111.7(7) . . ?
O5 S2 O4 111.7(6) . . ?
O6 S2 O4 110.7(7) . . ?
O5 S2 C6 107.3(8) . . ?
O6 S2 C6 106.3(7) . . ?
O4 S2 C6 109.0(6) . . ?
S1 O1 Gd1 130.2(4) . . ?
S1 O2 Gd3 133.4(4) . 1_655 ?
S2 O4 Gd2 131.4(4) . . ?
Gd2 O7 Gd2 113.0(3) . 2_665 ?
Gd2 O7 Gd1 96.9(3) . . ?
Gd2 O7 Gd1 107.0(3) 2_665 . ?
Gd2 O7 H7B 112.9 . . ?
Gd2 O7 H7B 112.9 2_665 . ?
Gd1 O7 H7B 112.9 . . ?
Gd2 O8 Gd2 110.5(3) . 2_565 ?
Gd2 O8 Gd3 95.5(2) . . ?
Gd2 O8 Gd3 106.9(3) 2_565 . ?
Gd2 O8 H8B 114.1 . . ?
Gd2 O8 H8B 114.1 2_565 . ?
Gd3 O8 H8B 114.1 . . ?
Gd2 O9 Gd3 111.7(3) 2_565 . ?
Gd2 O9 Gd1 108.6(3) 2_565 1_455 ?
Gd3 O9 Gd1 103.2(2) . 1_455 ?
Gd2 O9 H9B 111.1 2_565 . ?
Gd3 O9 H9B 111.1 . . ?
Gd1 O9 H9B 111.1 1_455 . ?
Gd3 O10 Gd3 108.9(2) . 2 ?
Gd3 O10 Gd1 107.8(3) . 2_655 ?
Gd3 O10 Gd1 100.8(3) 2 2_655 ?
Gd3 O10 H10A 112.9 . . ?
Gd3 O10 H10A 112.9 2 . ?
Gd1 O10 H10A 112.9 2_655 . ?
Gd1 O11 Gd1 110.8(3) 2_655 . ?
Gd1 O11 Gd3 107.7(3) 2_655 . ?
Gd1 O11 Gd3 95.6(3) . . ?
Gd1 O11 H11A 113.8 2_655 . ?
Gd1 O11 H11A 113.8 . . ?
Gd3 O11 H11A 113.8 . . ?
Gd3 O12 Gd1 98.1(3) . . ?
Gd3 O12 Gd2 97.1(3) . . ?
Gd1 O12 Gd2 96.5(2) . . ?
Gd3 O12 H12A 120.0 . . ?
Gd1 O12 H12A 120.0 . . ?
Gd2 O12 H12A 120.0 . . ?
Gd2 O13 Gd3 97.3(2) . . ?
Gd2 O13 Gd1 96.7(3) . . ?
Gd3 O13 Gd1 96.9(2) . . ?
Gd2 O13 H13A 120.1 . . ?
Gd3 O13 H13A 120.1 . . ?
Gd1 O13 H13A 120.1 . . ?
C2 C1 C5 122.7(8) . . ?
C2 C1 S1 115.9(7) . . ?
C5 C1 S1 121.2(7) . . ?
C1 C2 C3 119.7(9) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C2 C3 C4 119.9(10) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 C5 119.6(9) . 2_656 ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 2_656 . ?
C1 C5 C5 119.2(11) . 2_656 ?
C1 C5 C4 122.0(8) . 2_656 ?
C5 C5 C4 118.8(11) 2_656 2_656 ?
C7 C6 C10 116.3(13) . . ?
C7 C6 S2 121.5(13) . . ?
C10 C6 S2 121.8(14) . . ?
C6 C7 C8 127.6(19) . . ?
C6 C7 H7A 116.2 . . ?
C8 C7 H7A 116.2 . . ?
C7 C8 C9 116.6(18) . . ?
C7 C8 H8A 121.7 . . ?
C9 C8 H8A 121.7 . . ?
C10 C9 C8 120.9(14) 2_566 . ?
C10 C9 H9A 119.5 2_566 . ?
C8 C9 H9A 119.5 . . ?
C9 C10 C6 121.3(12) 2_566 . ?
C9 C10 C10 117.4(17) 2_566 2_566 ?
C6 C10 C10 121.1(19) . 2_566 ?

_diffrn_measured_fraction_theta_max 0.940
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.940
_refine_diff_density_max         10.562
_refine_diff_density_min         -5.176
_refine_diff_density_rms         0.744
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1527836'
_audit_update_record             
;
2017-03-02 deposited with the CCDC.
2017-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H13 Er3 O13 S2'
_chemical_formula_weight         907.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   7.2126(7)
_cell_length_b                   9.2072(10)
_cell_length_c                   14.3212(2)
_cell_angle_alpha                77.79(3)
_cell_angle_beta                 76.84(3)
_cell_angle_gamma                79.26(3)
_cell_volume                     895.51(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    2815
_cell_measurement_theta_min      2.2875
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       flake
_exptl_crystal_colour            'pale pink'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             826
_exptl_absorpt_coefficient_mu    14.229
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.1315
_exptl_absorpt_correction_T_max  0.7640
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12923
_diffrn_reflns_av_R_equivalents  0.1397
_diffrn_reflns_av_sigmaI/netI    0.1475
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         27.49
_reflns_number_total             3950
_reflns_number_gt                2858
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1885P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3950
_refine_ls_number_parameters     291
_refine_ls_number_restraints     878
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.1097
_refine_ls_wR_factor_ref         0.2890
_refine_ls_wR_factor_gt          0.2693
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      0.928
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er -0.05577(5) 0.34884(4) 0.44358(3) 0.00689(10) Uani 1 1 d . . .
Er2 Er 0.26827(6) 0.01352(4) 0.45126(3) 0.00770(10) Uani 1 1 d . . .
Er3 Er 0.43099(5) 0.35052(4) 0.44312(3) 0.00711(10) Uani 1 1 d . . .
S1 S -0.2080(4) 0.3463(3) 0.22982(19) 0.0166(6) Uani 1 1 d . . .
S2 S 0.3118(6) -0.1447(3) 0.2404(3) 0.0354(8) Uani 1 1 d U A .
O1 O -0.0784(9) 0.4008(7) 0.2753(5) 0.0115(7) Uani 1 1 d U A .
O2 O -0.4072(10) 0.3828(7) 0.2785(5) 0.0135(7) Uani 1 1 d U . .
O3 O -0.1533(11) 0.1901(8) 0.2241(6) 0.0201(12) Uani 1 1 d U A .
O4 O 0.3121(10) -0.0139(7) 0.2844(5) 0.0136(7) Uani 1 1 d U . .
O5 O 0.1283(12) -0.2042(9) 0.2740(6) 0.0291(12) Uani 1 1 d U . .
O6 O 0.4781(12) -0.2600(9) 0.2546(6) 0.0265(12) Uani 1 1 d U . .
O7 O 0.2458(9) 0.2600(7) 0.3617(5) 0.0106(7) Uani 1 1 d U A .
H7 H 0.2739 0.2762 0.2903 0.013 Uiso 1 1 calc R . .
O8 O 0.181(3) 0.2175(19) 0.5341(14) 0.0083(7) Uani 0.33 1 d PU A 1
H8 H 0.1527 0.2016 0.6054 0.010 Uiso 1 1 calc R . .
O8A O 0.335(3) 0.203(2) 0.5570(14) 0.0091(7) Uani 0.33 1 d PU A 2
O8B O 0.281(3) 0.119(2) 0.5510(15) 0.0112(8) Uani 0.33 1 d PU A 3
O9 O -0.0440(9) 0.0998(7) 0.4224(5) 0.0121(7) Uani 1 1 d U . .
H9 H -0.0588 0.0920 0.3574 0.015 Uiso 1 1 calc R . .
O10 O 0.3353(15) -0.2445(12) 0.4608(8) 0.0092(7) Uani 0.590(12) 1 d PU . 1
H10 H 0.3718 -0.2730 0.3962 0.011 Uiso 1 1 calc R . .
O10A O 0.168(2) -0.2008(17) 0.4439(12) 0.0083(7) Uani 0.410(12) 1 d PU . 2
O11 O 0.5655(9) 0.0942(7) 0.4204(5) 0.0115(7) Uani 1 1 d U . .
H11 H 0.6420 0.0860 0.3553 0.014 Uiso 1 1 calc R . .
O12 O 0.3493(9) 0.4821(7) 0.5722(5) 0.0113(7) Uani 1 1 d U . .
H12 H 0.3372 0.4143 0.6353 0.014 Uiso 1 1 calc R . .
O13 O -0.1491(16) 0.4721(12) 0.5728(8) 0.0081(7) Uani 0.559(13) 1 d PU . 1
H13 H -0.1606 0.4042 0.6359 0.010 Uiso 1 1 calc R . .
O13A O -0.061(2) 0.4464(15) 0.5564(11) 0.0082(7) Uani 0.441(13) 1 d PU . 2
C1 C -0.1859(14) 0.4551(10) 0.1095(7) 0.012(2) Uani 1 1 d U A .
C2 C -0.0045(15) 0.4535(11) 0.0472(8) 0.015(2) Uani 1 1 d U . .
C3 C 0.1723(15) 0.3608(11) 0.0726(8) 0.020(2) Uani 1 1 d U A .
H3 H 0.1689 0.2972 0.1326 0.023 Uiso 1 1 calc R . .
C4 C 0.3453(13) 0.3696(10) 0.0054(7) 0.0115(14) Uani 1 1 d U . .
H4 H 0.4584 0.3129 0.0213 0.014 Uiso 1 1 calc R A .
C5 C -0.3500(15) 0.5372(11) 0.0855(8) 0.017(2) Uani 1 1 d U . .
H5 H -0.4662 0.5316 0.1296 0.021 Uiso 1 1 calc R A .
C6 C 0.3393(19) -0.0885(13) 0.1097(8) 0.027(3) Uani 1 1 d . . .
C7 C 0.503(2) -0.0203(16) 0.0500(10) 0.034(3) Uani 1 1 d U . .
C8 C 0.6244(19) 0.0279(15) 0.0923(10) 0.040(4) Uani 1 1 d . . .
H8A H 0.5999 0.0213 0.1596 0.048 Uiso 1 1 calc R A .
C9 C 0.7929(19) 0.0900(14) 0.0328(11) 0.041(3) Uani 1 1 d . . .
H9A H 0.8902 0.1098 0.0591 0.050 Uiso 1 1 calc R . .
C10 C 0.204(2) -0.1167(15) 0.0648(9) 0.038(4) Uani 1 1 d . . .
H10A H 0.0993 -0.1583 0.1051 0.046 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O13A 1.999(16) . ?
Er1 O10A 2.000(15) 2_556 ?
Er1 O13A 2.203(15) 2_566 ?
Er1 O13 2.281(12) . ?
Er1 O7 2.314(6) . ?
Er1 O9 2.360(7) . ?
Er1 O13 2.355(12) 2_566 ?
Er1 O8 2.371(19) . ?
Er1 O1 2.393(7) . ?
Er1 O10 2.402(11) 2_556 ?
Er1 O12 2.408(6) 2_566 ?
Er1 Er2 3.5057(12) . ?
Er2 O8B 1.92(2) . ?
Er2 O10A 2.254(17) . ?
Er2 O10 2.316(11) . ?
Er2 O11 2.316(7) . ?
Er2 O8 2.343(19) . ?
Er2 O9 2.340(6) 2_556 ?
Er2 O9 2.344(7) . ?
Er2 O7 2.356(6) . ?
Er2 O11 2.364(7) 2_656 ?
Er2 O4 2.399(7) . ?
Er2 O8A 2.71(2) . ?
Er2 Er3 3.4872(8) . ?
Er3 O8A 1.969(18) . ?
Er3 O7 2.319(8) . ?
Er3 O12 2.328(7) . ?
Er3 O10 2.358(11) 2_656 ?
Er3 O12 2.354(7) 2_666 ?
Er3 O8 2.353(18) . ?
Er3 O2 2.363(7) 1_655 ?
Er3 O13 2.381(11) 2_566 ?
Er3 O11 2.438(6) . ?
Er3 O8B 2.609(19) . ?
S1 O3 1.433(8) . ?
S1 O2 1.458(7) . ?
S1 O1 1.462(8) . ?
S1 C1 1.790(10) . ?
S2 O6 1.467(9) . ?
S2 O5 1.467(10) . ?
S2 O4 1.474(8) . ?
S2 C6 1.808(12) . ?
O2 Er3 2.363(7) 1_455 ?
O7 H7 0.9800 . ?
O8 H8 0.9800 . ?
O9 Er2 2.340(6) 2_556 ?
O9 H9 0.9800 . ?
O10 Er3 2.358(11) 2_656 ?
O10 Er1 2.402(10) 2_556 ?
O10 H10 0.9800 . ?
O10A Er1 2.000(15) 2_556 ?
O11 Er2 2.364(7) 2_656 ?
O11 H11 0.9800 . ?
O12 Er3 2.354(7) 2_666 ?
O12 Er1 2.408(6) 2_566 ?
O12 H12 0.9800 . ?
O13 Er1 2.355(12) 2_566 ?
O13 Er3 2.381(11) 2_566 ?
O13 H13 0.9800 . ?
O13A Er1 2.203(15) 2_566 ?
C1 C5 1.354(14) . ?
C1 C2 1.405(13) . ?
C2 C2 1.43(2) 2_565 ?
C2 C3 1.470(15) . ?
C3 C4 1.395(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(14) 2_565 ?
C4 H4 0.9300 . ?
C5 C4 1.396(14) 2_565 ?
C5 H5 0.9300 . ?
C6 C10 1.37(2) . ?
C6 C7 1.451(19) . ?
C7 C8 1.35(2) . ?
C7 C7 1.41(3) 2_655 ?
C8 C9 1.453(19) . ?
C8 H8A 0.9300 . ?
C9 C10 1.36(2) 2_655 ?
C9 H9A 0.9300 . ?
C10 C9 1.36(2) 2_655 ?
C10 H10A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13A Er1 O10A 78.3(6) . 2_556 ?
O13A Er1 O13A 51.4(7) . 2_566 ?
O10A Er1 O13A 129.5(6) 2_556 2_566 ?
O13A Er1 O13 15.6(5) . . ?
O10A Er1 O13 74.2(5) 2_556 . ?
O13A Er1 O13 58.8(5) 2_566 . ?
O13A Er1 O7 116.1(5) . . ?
O10A Er1 O7 114.1(4) 2_556 . ?
O13A Er1 O7 87.4(4) 2_566 . ?
O13 Er1 O7 131.6(4) . . ?
O13A Er1 O9 134.9(4) . . ?
O10A Er1 O9 61.0(5) 2_556 . ?
O13A Er1 O9 156.3(4) 2_566 . ?
O13 Er1 O9 135.0(3) . . ?
O7 Er1 O9 69.4(2) . . ?
O13A Er1 O13 60.1(5) . 2_566 ?
O10A Er1 O13 133.4(6) 2_556 2_566 ?
O13A Er1 O13 15.8(4) 2_566 2_566 ?
O13 Er1 O13 70.5(4) . 2_566 ?
O7 Er1 O13 71.8(3) . 2_566 ?
O9 Er1 O13 140.5(3) . 2_566 ?
O13A Er1 O8 69.2(6) . . ?
O10A Er1 O8 68.9(6) 2_556 . ?
O13A Er1 O8 86.4(6) 2_566 . ?
O13 Er1 O8 82.1(5) . . ?
O7 Er1 O8 60.7(5) . . ?
O9 Er1 O8 78.3(5) . . ?
O13 Er1 O8 76.9(5) 2_566 . ?
O13A Er1 O1 143.1(4) . . ?
O10A Er1 O1 131.8(5) 2_556 . ?
O13A Er1 O1 97.0(4) 2_566 . ?
O13 Er1 O1 137.0(3) . . ?
O7 Er1 O1 74.8(2) . . ?
O9 Er1 O1 81.8(2) . . ?
O13 Er1 O1 94.8(3) 2_566 . ?
O8 Er1 O1 135.2(5) . . ?
O13A Er1 O10 86.7(5) . 2_556 ?
O10A Er1 O10 31.6(5) 2_556 2_556 ?
O13A Er1 O10 132.3(5) 2_566 2_556 ?
O13 Er1 O10 75.3(4) . 2_556 ?
O7 Er1 O10 137.1(3) . 2_556 ?
O9 Er1 O10 69.1(3) . 2_556 ?
O13 Er1 O10 145.7(4) 2_566 2_556 ?
O8 Er1 O10 100.4(5) . 2_556 ?
O1 Er1 O10 109.3(3) . 2_556 ?
O13A Er1 O12 84.5(4) . 2_566 ?
O10A Er1 O12 97.2(5) 2_556 2_566 ?
O13A Er1 O12 84.4(4) 2_566 2_566 ?
O13 Er1 O12 70.6(3) . 2_566 ?
O7 Er1 O12 144.8(2) . 2_566 ?
O9 Er1 O12 117.2(2) . 2_566 ?
O13 Er1 O12 98.6(3) 2_566 2_566 ?
O8 Er1 O12 152.0(5) . 2_566 ?
O1 Er1 O12 72.3(2) . 2_566 ?
O10 Er1 O12 67.7(3) 2_556 2_566 ?
O13A Er1 Er2 110.4(4) . . ?
O10A Er1 Er2 72.4(4) 2_556 . ?
O13A Er1 Er2 116.5(4) 2_566 . ?
O13 Er1 Er2 121.7(3) . . ?
O7 Er1 Er2 41.80(15) . . ?
O9 Er1 Er2 41.64(17) . . ?
O13 Er1 Er2 101.8(3) 2_566 . ?
O8 Er1 Er2 41.6(5) . . ?
O1 Er1 Er2 100.45(15) . . ?
O10 Er1 Er2 97.5(2) 2_556 . ?
O12 Er1 Er2 158.85(18) 2_566 . ?
O8B Er2 O10A 136.9(7) . . ?
O8B Er2 O10 125.1(6) . . ?
O10A Er2 O10 32.0(5) . . ?
O8B Er2 O11 70.1(6) . . ?
O10A Er2 O11 134.6(4) . . ?
O10 Er2 O11 105.2(3) . . ?
O8B Er2 O8 26.8(7) . . ?
O10A Er2 O8 141.1(6) . . ?
O10 Er2 O8 147.7(5) . . ?
O11 Er2 O8 81.2(5) . . ?
O8B Er2 O9 81.3(6) . 2_556 ?
O10A Er2 O9 58.2(4) . 2_556 ?
O10 Er2 O9 70.9(3) . 2_556 ?
O11 Er2 O9 141.7(3) . 2_556 ?
O8 Er2 O9 84.5(5) . 2_556 ?
O8B Er2 O9 102.9(6) . . ?
O10A Er2 O9 78.0(4) . . ?
O10 Er2 O9 109.9(3) . . ?
O11 Er2 O9 140.1(2) . . ?
O8 Er2 O9 79.2(5) . . ?
O9 Er2 O9 69.9(3) 2_556 . ?
O8B Er2 O7 81.0(6) . . ?
O10A Er2 O7 135.3(4) . . ?
O10 Er2 O7 151.8(3) . . ?
O11 Er2 O7 71.1(2) . . ?
O8 Er2 O7 60.5(5) . . ?
O9 Er2 O7 129.7(2) 2_556 . ?
O9 Er2 O7 69.0(2) . . ?
O8B Er2 O11 56.8(6) . 2_656 ?
O10A Er2 O11 95.2(4) . 2_656 ?
O10 Er2 O11 70.2(3) . 2_656 ?
O11 Er2 O11 69.2(3) . 2_656 ?
O8 Er2 O11 83.4(5) . 2_656 ?
O9 Er2 O11 74.1(2) 2_556 2_656 ?
O9 Er2 O11 141.1(2) . 2_656 ?
O7 Er2 O11 129.4(3) . 2_656 ?
O8B Er2 O4 152.9(6) . . ?
O10A Er2 O4 70.3(4) . . ?
O10 Er2 O4 77.5(3) . . ?
O11 Er2 O4 90.6(2) . . ?
O8 Er2 O4 134.6(5) . . ?
O9 Er2 O4 123.7(3) 2_556 . ?
O9 Er2 O4 79.3(2) . . ?
O7 Er2 O4 74.6(2) . . ?
O11 Er2 O4 134.8(2) 2_656 . ?
O8B Er2 O8A 13.6(7) . . ?
O10A Er2 O8A 150.2(5) . . ?
O10 Er2 O8A 133.2(5) . . ?
O11 Er2 O8A 59.4(4) . . ?
O8 Er2 O8A 26.5(6) . . ?
O9 Er2 O8A 94.6(4) 2_556 . ?
O9 Er2 O8A 105.6(4) . . ?
O7 Er2 O8A 70.3(4) . . ?
O11 Er2 O8A 63.0(4) 2_656 . ?
O4 Er2 O8A 139.5(4) . . ?
O8B Er2 Er3 47.5(6) . . ?
O10A Er2 Er3 175.6(4) . . ?
O10 Er2 Er3 148.6(3) . . ?
O11 Er2 Er3 44.19(16) . . ?
O8 Er2 Er3 42.2(4) . . ?
O9 Er2 Er3 125.77(18) 2_556 . ?
O9 Er2 Er3 101.30(17) . . ?
O7 Er2 Er3 41.35(18) . . ?
O11 Er2 Er3 88.04(17) 2_656 . ?
O4 Er2 Er3 105.35(17) . . ?
O8A Er2 Er3 34.2(4) . . ?
O8A Er3 O7 85.9(7) . . ?
O8A Er3 O12 75.4(6) . . ?
O7 Er3 O12 132.1(2) . . ?
O8A Er3 O10 67.4(7) . 2_656 ?
O7 Er3 O10 136.0(3) . 2_656 ?
O12 Er3 O10 75.7(3) . 2_656 ?
O8A Er3 O12 129.1(7) . 2_666 ?
O7 Er3 O12 145.0(2) . 2_666 ?
O12 Er3 O12 69.0(3) . 2_666 ?
O10 Er3 O12 69.2(3) 2_656 2_666 ?
O8A Er3 O8 31.0(8) . . ?
O7 Er3 O8 60.9(5) . . ?
O12 Er3 O8 83.4(5) . . ?
O10 Er3 O8 98.3(5) 2_656 . ?
O12 Er3 O8 151.6(5) 2_666 . ?
O8A Er3 O2 144.8(6) . 1_655 ?
O7 Er3 O2 74.8(2) . 1_655 ?
O12 Er3 O2 138.7(2) . 1_655 ?
O10 Er3 O2 107.2(3) 2_656 1_655 ?
O12 Er3 O2 73.7(3) 2_666 1_655 ?
O8 Er3 O2 134.5(6) . 1_655 ?
O8A Er3 O13 102.0(6) . 2_566 ?
O7 Er3 O13 71.2(3) . 2_566 ?
O12 Er3 O13 70.3(4) . 2_566 ?
O10 Er3 O13 146.0(4) 2_656 2_566 ?
O12 Er3 O13 99.1(3) 2_666 2_566 ?
O8 Er3 O13 76.7(5) . 2_566 ?
O2 Er3 O13 99.3(3) 1_655 2_566 ?
O8A Er3 O11 68.6(6) . . ?
O7 Er3 O11 69.6(2) . . ?
O12 Er3 O11 136.4(2) . . ?
O10 Er3 O11 68.2(3) 2_656 . ?
O12 Er3 O11 117.0(2) 2_666 . ?
O8 Er3 O11 78.5(4) . . ?
O2 Er3 O11 77.1(2) 1_655 . ?
O13 Er3 O11 140.2(4) 2_566 . ?
O8A Er3 O8B 18.2(8) . . ?
O7 Er3 O8B 68.8(5) . . ?
O12 Er3 O8B 91.9(5) . . ?
O10 Er3 O8B 78.6(5) 2_656 . ?
O12 Er3 O8B 145.6(5) 2_666 . ?
O8 Er3 O8B 24.2(6) . . ?
O2 Er3 O8B 129.3(5) 1_655 . ?
O13 Er3 O8B 100.9(5) 2_566 . ?
O11 Er3 O8B 58.0(4) . . ?
O8A Er3 Er2 50.8(6) . . ?
O7 Er3 Er2 42.16(15) . . ?
O12 Er3 Er2 123.41(16) . . ?
O10 Er3 Er2 95.6(3) 2_656 . ?
O12 Er3 Er2 158.49(15) 2_666 . ?
O8 Er3 Er2 41.9(5) . . ?
O2 Er3 Er2 97.62(18) 1_655 . ?
O13 Er3 Er2 101.8(3) 2_566 . ?
O11 Er3 Er2 41.48(16) . . ?
O8B Er3 Er2 32.8(5) . . ?
O8A Er3 Er1 72.9(6) . . ?
O7 Er3 Er1 40.66(15) . . ?
O12 Er3 Er1 91.49(17) . . ?
O10 Er3 Er1 140.2(3) 2_656 . ?
O12 Er3 Er1 140.94(15) 2_666 . ?
O8 Er3 Er1 42.2(5) . . ?
O2 Er3 Er1 106.96(19) 1_655 . ?
O13 Er3 Er1 41.8(3) 2_566 . ?
O11 Er3 Er1 100.57(17) . . ?
O8B Er3 Er1 64.1(5) . . ?
Er2 Er3 Er1 60.11(3) . . ?
O3 S1 O2 113.3(4) . . ?
O3 S1 O1 112.0(5) . . ?
O2 S1 O1 110.3(4) . . ?
O3 S1 C1 109.5(5) . . ?
O2 S1 C1 106.4(4) . . ?
O1 S1 C1 104.8(5) . . ?
O6 S2 O5 112.7(5) . . ?
O6 S2 O4 111.6(5) . . ?
O5 S2 O4 111.6(5) . . ?
O6 S2 C6 104.8(5) . . ?
O5 S2 C6 106.2(6) . . ?
O4 S2 C6 109.5(5) . . ?
S1 O1 Er1 127.7(4) . . ?
S1 O2 Er3 134.0(4) . 1_455 ?
S2 O4 Er2 131.4(4) . . ?
Er1 O7 Er3 98.6(3) . . ?
Er1 O7 Er2 97.3(2) . . ?
Er3 O7 Er2 96.5(2) . . ?
Er1 O7 H7 119.8 . . ?
Er3 O7 H7 119.8 . . ?
Er2 O7 H7 119.8 . . ?
Er2 O8 Er3 95.9(6) . . ?
Er2 O8 Er1 96.1(8) . . ?
Er3 O8 Er1 96.0(6) . . ?
Er2 O8 H8 120.9 . . ?
Er3 O8 H8 120.9 . . ?
Er1 O8 H8 120.9 . . ?
Er3 O8A Er2 95.0(8) . . ?
Er2 O8B Er3 99.7(8) . . ?
Er1 O9 Er2 108.1(3) . 2_556 ?
Er1 O9 Er2 96.4(3) . . ?
Er2 O9 Er2 110.1(3) 2_556 . ?
Er1 O9 H9 113.6 . . ?
Er2 O9 H9 113.6 2_556 . ?
Er2 O9 H9 113.6 . . ?
Er2 O10 Er3 111.2(5) . 2_656 ?
Er2 O10 Er1 107.5(4) . 2_556 ?
Er3 O10 Er1 102.0(4) 2_656 2_556 ?
Er2 O10 H10 111.9 . . ?
Er3 O10 H10 111.9 2_656 . ?
Er1 O10 H10 111.9 2_556 . ?
Er1 O10A Er2 126.8(8) 2_556 . ?
Er2 O11 Er2 110.8(3) . 2_656 ?
Er2 O11 Er3 94.3(2) . . ?
Er2 O11 Er3 106.8(3) 2_656 . ?
Er2 O11 H11 114.3 . . ?
Er2 O11 H11 114.3 2_656 . ?
Er3 O11 H11 114.3 . . ?
Er3 O12 Er3 111.0(3) . 2_666 ?
Er3 O12 Er1 108.3(3) . 2_566 ?
Er3 O12 Er1 102.0(2) 2_666 2_566 ?
Er3 O12 H12 111.7 . . ?
Er3 O12 H12 111.7 2_666 . ?
Er1 O12 H12 111.7 2_566 . ?
Er1 O13 Er1 109.5(4) . 2_566 ?
Er1 O13 Er3 110.8(5) . 2_566 ?
Er1 O13 Er3 95.7(4) 2_566 2_566 ?
Er1 O13 H13 113.2 . . ?
Er1 O13 H13 113.2 2_566 . ?
Er3 O13 H13 113.2 2_566 . ?
Er1 O13A Er1 128.6(7) . 2_566 ?
C5 C1 C2 124.2(9) . . ?
C5 C1 S1 116.1(7) . . ?
C2 C1 S1 119.7(7) . . ?
C1 C2 C2 117.0(11) . 2_565 ?
C1 C2 C3 124.0(9) . . ?
C2 C2 C3 119.1(11) 2_565 . ?
C4 C3 C2 119.1(9) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 120.6(9) . 2_565 ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 2_565 . ?
C1 C5 C4 120.1(9) . 2_565 ?
C1 C5 H5 119.9 . . ?
C4 C5 H5 119.9 2_565 . ?
C10 C6 C7 118.7(11) . . ?
C10 C6 S2 118.7(9) . . ?
C7 C6 S2 122.6(11) . . ?
C8 C7 C7 123.6(17) . 2_655 ?
C8 C7 C6 120.2(12) . . ?
C7 C7 C6 114.7(18) 2_655 . ?
C7 C8 C9 120.2(13) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C10 C9 C8 114.2(14) 2_655 . ?
C10 C9 H9A 122.9 2_655 . ?
C8 C9 H9A 122.9 . . ?
C9 C10 C6 126.7(13) 2_655 . ?
C9 C10 H10A 116.7 2_655 . ?
C6 C10 H10A 116.7 . . ?

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         13.249
_refine_diff_density_min         -6.800
_refine_diff_density_rms         0.970
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1527833'
_audit_update_record             
;
2017-03-02 deposited with the CCDC.
2017-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H13 O13 S2 Y3'
_chemical_formula_weight         672.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   7.235(4)
_cell_length_b                   9.252(4)
_cell_length_c                   14.315(7)
_cell_angle_alpha                77.672(18)
_cell_angle_beta                 76.786(15)
_cell_angle_gamma                79.175(19)
_cell_volume                     901.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    2754
_cell_measurement_theta_min      2.9234
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       flake
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652
_exptl_absorpt_coefficient_mu    9.873
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3837
_exptl_absorpt_correction_T_max  0.9077
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10341
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3917
_reflns_number_gt                3577
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1275P)²+29.2369P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3917
_refine_ls_number_parameters     253
_refine_ls_number_restraints     408
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0948
_refine_ls_wR_factor_ref         0.2399
_refine_ls_wR_factor_gt          0.2354
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.05514(9) 0.65076(7) 0.55685(5) 0.00617(15) Uani 1 1 d . . .
Y2 Y -0.26778(9) 0.98631(7) 0.54848(5) 0.00648(15) Uani 1 1 d . . .
Y3 Y -0.43040(9) 0.64882(7) 0.55737(5) 0.00595(15) Uani 1 1 d . . .
S1 S 0.2072(3) 0.6546(2) 0.77019(14) 0.0133(4) Uani 1 1 d . . .
S2 S -0.3140(5) 1.1445(3) 0.76011(19) 0.0364(7) Uani 1 1 d . . .
O1 O 0.0765(8) 0.6013(7) 0.7228(4) 0.0153(10) Uani 1 1 d U . .
O2 O 0.4074(8) 0.6190(7) 0.7223(5) 0.0167(11) Uani 1 1 d U . .
O3 O 0.1543(10) 0.8116(7) 0.7756(5) 0.0219(13) Uani 1 1 d U . .
O4 O -0.3154(9) 1.0132(7) 0.7177(5) 0.0188(10) Uani 1 1 d U . .
O5 O -0.1266(13) 1.2016(10) 0.7245(6) 0.0409(18) Uani 1 1 d U . .
O6 O -0.4792(13) 1.2592(9) 0.7446(6) 0.0368(17) Uani 1 1 d U . .
O7 O 0.0400(7) 0.9026(6) 0.5781(4) 0.0106(9) Uani 1 1 d U . .
H7B H 0.0536 0.9106 0.6433 0.013 Uiso 1 1 calc R . .
O8 O -0.5627(8) 0.9075(6) 0.5796(4) 0.0116(10) Uani 1 1 d U . .
H8B H -0.6383 0.9160 0.6449 0.014 Uiso 1 1 calc R . .
O9 O -0.6646(8) 0.7567(6) 0.4620(4) 0.0104(10) Uani 1 1 d U . .
H9B H -0.6279 0.7288 0.3972 0.013 Uiso 1 1 calc R . .
O10 O -0.3429(7) 0.5208(6) 0.4236(4) 0.0097(9) Uani 1 1 d U . .
H10A H -0.3300 0.5885 0.3604 0.012 Uiso 1 1 calc R . .
O11 O -0.1492(8) 0.4699(6) 0.5785(4) 0.0119(10) Uani 1 1 d U . .
H11A H -0.1604 0.4026 0.6418 0.014 Uiso 1 1 calc R . .
O12 O -0.1795(8) 0.7825(6) 0.4660(4) 0.0102(9) Uani 1 1 d U . .
H12A H -0.1513 0.7983 0.3946 0.012 Uiso 1 1 calc R . .
O13 O -0.2476(7) 0.7375(6) 0.6416(4) 0.0104(9) Uani 1 1 d U . .
H13A H -0.2758 0.7209 0.7130 0.012 Uiso 1 1 calc R . .
C1 C 0.1869(11) 0.5487(9) 0.8888(6) 0.0131(16) Uani 1 1 d . . .
C2 C 0.3494(12) 0.4598(10) 0.9146(6) 0.0177(18) Uani 1 1 d . . .
H2A H 0.4659 0.4595 0.8706 0.021 Uiso 1 1 calc R . .
C3 C 0.3385(12) 0.3696(10) 1.0074(7) 0.0188(18) Uani 1 1 d . . .
H3A H 0.4499 0.3139 1.0254 0.023 Uiso 1 1 calc R . .
C4 C 0.1652(12) 0.3620(9) 1.0727(7) 0.0169(18) Uani 1 1 d . . .
H4A H 0.1598 0.2986 1.1328 0.020 Uiso 1 1 calc R . .
C5 C 0.0060(12) 0.5473(9) 0.9532(6) 0.0134(16) Uani 1 1 d U . .
C6 C -0.3402(17) 1.0880(11) 0.8892(8) 0.031(2) Uani 1 1 d . . .
C7 C -0.207(2) 1.1246(14) 0.9301(9) 0.040(3) Uani 1 1 d . . .
H7A H -0.1069 1.1707 0.8895 0.048 Uiso 1 1 calc R . .
C8 C -0.2153(18) 1.0956(14) 1.0310(9) 0.037(3) Uani 1 1 d . . .
H8A H -0.1226 1.1224 1.0569 0.045 Uiso 1 1 calc R . .
C9 C -0.3662(17) 1.0251(13) 1.0921(8) 0.036(3) Uani 1 1 d . . .
H9A H -0.3746 1.0058 1.1593 0.043 Uiso 1 1 calc R . .
C10 C -0.4935(16) 1.0170(11) 0.9482(6) 0.024(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O13 2.336(5) . ?
Y1 O11 2.345(6) 2_566 ?
Y1 O1 2.357(6) . ?
Y1 O11 2.362(6) . ?
Y1 O12 2.370(6) . ?
Y1 O7 2.392(6) . ?
Y1 O10 2.402(5) 2_566 ?
Y1 O9 2.415(6) 1_655 ?
Y1 Y3 3.515(2) . ?
Y1 Y2 3.5151(16) . ?
Y1 Y3 3.721(2) 1_655 ?
Y1 Y1 3.7997(19) 2_566 ?
Y2 O8 2.301(6) . ?
Y2 O9 2.315(6) 2_476 ?
Y2 O7 2.320(6) . ?
Y2 O12 2.347(6) . ?
Y2 O7 2.352(5) 2_576 ?
Y2 O8 2.374(6) 2_476 ?
Y2 O13 2.398(5) . ?
Y2 O4 2.428(7) . ?
Y2 Y3 3.5061(17) . ?
Y2 Y1 3.8253(18) 2_576 ?
Y2 Y2 3.843(2) 2_576 ?
Y3 O13 2.331(6) . ?
Y3 O9 2.361(6) . ?
Y3 O10 2.367(6) . ?
Y3 O12 2.367(6) . ?
Y3 O2 2.367(6) 1_455 ?
Y3 O11 2.403(6) . ?
Y3 O10 2.409(6) 2_466 ?
Y3 O8 2.464(6) . ?
Y3 Y1 3.721(2) 1_455 ?
Y3 Y1 3.8480(16) 2_566 ?
S1 O3 1.445(7) . ?
S1 O2 1.463(6) . ?
S1 O1 1.486(7) . ?
S1 C1 1.759(8) . ?
S2 O6 1.466(8) . ?
S2 O4 1.472(7) . ?
S2 O5 1.488(10) . ?
S2 C6 1.786(11) . ?
O2 Y3 2.367(6) 1_655 ?
O7 Y2 2.352(5) 2_576 ?
O7 H7B 0.9800 . ?
O8 Y2 2.374(6) 2_476 ?
O8 H8B 0.9800 . ?
O9 Y2 2.315(6) 2_476 ?
O9 Y1 2.415(6) 1_455 ?
O9 H9B 0.9800 . ?
O10 Y1 2.402(5) 2_566 ?
O10 Y3 2.409(6) 2_466 ?
O10 H10A 0.9800 . ?
O11 Y1 2.345(6) 2_566 ?
O11 H11A 0.9800 . ?
O12 H12A 0.9800 . ?
O13 H13A 0.9800 . ?
C1 C2 1.378(12) . ?
C1 C5 1.419(11) . ?
C2 C3 1.404(12) . ?
C2 H2A 0.9300 . ?
C3 C4 1.386(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.436(12) 2_567 ?
C4 H4A 0.9300 . ?
C5 C5 1.429(16) 2_567 ?
C5 C4 1.436(12) 2_567 ?
C6 C7 1.360(19) . ?
C6 C10 1.408(15) . ?
C7 C8 1.401(17) . ?
C7 H7A 0.9300 . ?
C8 C9 1.403(18) . ?
C8 H8A 0.9300 . ?
C9 C10 1.425(17) 2_477 ?
C9 H9A 0.9300 . ?
C10 C9 1.425(17) 2_477 ?
C10 C10 1.433(17) 2_477 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Y1 O11 131.6(2) . 2_566 ?
O13 Y1 O1 73.9(2) . . ?
O11 Y1 O1 138.7(2) 2_566 . ?
O13 Y1 O11 71.0(2) . . ?
O11 Y1 O11 72.4(2) 2_566 . ?
O1 Y1 O11 93.3(2) . . ?
O13 Y1 O12 61.56(19) . . ?
O11 Y1 O12 80.99(19) 2_566 . ?
O1 Y1 O12 135.02(19) . . ?
O11 Y1 O12 78.4(2) . . ?
O13 Y1 O7 69.30(19) . . ?
O11 Y1 O7 133.82(19) 2_566 . ?
O1 Y1 O7 81.6(2) . . ?
O11 Y1 O7 139.85(19) . . ?
O12 Y1 O7 77.7(2) . . ?
O13 Y1 O10 142.56(19) . 2_566 ?
O11 Y1 O10 72.2(2) 2_566 2_566 ?
O1 Y1 O10 71.50(19) . 2_566 ?
O11 Y1 O10 97.11(19) . 2_566 ?
O12 Y1 O10 152.88(19) . 2_566 ?
O7 Y1 O10 118.28(19) . 2_566 ?
O13 Y1 O9 137.17(19) . 1_655 ?
O11 Y1 O9 75.4(2) 2_566 1_655 ?
O1 Y1 O9 108.7(2) . 1_655 ?
O11 Y1 O9 147.5(2) . 1_655 ?
O12 Y1 O9 100.38(19) . 1_655 ?
O7 Y1 O9 68.93(19) . 1_655 ?
O10 Y1 O9 69.12(18) 2_566 1_655 ?
O13 Y1 Y3 41.09(15) . . ?
O11 Y1 Y3 90.61(14) 2_566 . ?
O1 Y1 Y3 104.92(14) . . ?
O11 Y1 Y3 42.92(13) . . ?
O12 Y1 Y3 42.07(13) . . ?
O7 Y1 Y3 99.82(13) . . ?
O10 Y1 Y3 140.03(14) 2_566 . ?
O9 Y1 Y3 142.14(14) 1_655 . ?
O13 Y1 Y2 42.74(13) . . ?
O11 Y1 Y2 120.45(14) 2_566 . ?
O1 Y1 Y2 100.15(14) . . ?
O11 Y1 Y2 102.39(14) . . ?
O12 Y1 Y2 41.58(14) . . ?
O7 Y1 Y2 40.98(13) . . ?
O10 Y1 Y2 159.26(14) 2_566 . ?
O9 Y1 Y2 97.01(13) 1_655 . ?
Y3 Y1 Y2 59.83(3) . . ?
O13 Y1 Y3 139.08(15) . 1_655 ?
O11 Y1 Y3 89.25(14) 2_566 1_655 ?
O1 Y1 Y3 74.85(14) . 1_655 ?
O11 Y1 Y3 136.53(14) . 1_655 ?
O12 Y1 Y3 138.43(14) . 1_655 ?
O7 Y1 Y3 80.67(13) . 1_655 ?
O10 Y1 Y3 39.42(14) 2_566 1_655 ?
O9 Y1 Y3 38.31(13) 1_655 1_655 ?
Y3 Y1 Y3 179.43(3) . 1_655 ?
Y2 Y1 Y3 120.69(4) . 1_655 ?
O13 Y1 Y1 102.00(15) . 2_566 ?
O11 Y1 Y1 36.32(14) 2_566 2_566 ?
O1 Y1 Y1 119.97(16) . 2_566 ?
O11 Y1 Y1 36.03(14) . 2_566 ?
O12 Y1 Y1 77.19(14) . 2_566 ?
O7 Y1 Y1 154.49(14) . 2_566 ?
O10 Y1 Y1 83.61(14) 2_566 2_566 ?
O9 Y1 Y1 111.66(14) 1_655 2_566 ?
Y3 Y1 Y1 63.34(3) . 2_566 ?
Y2 Y1 Y1 116.50(4) . 2_566 ?
Y3 Y1 Y1 116.30(3) 1_655 2_566 ?
O8 Y2 O9 104.90(19) . 2_476 ?
O8 Y2 O7 140.4(2) . . ?
O9 Y2 O7 109.7(2) 2_476 . ?
O8 Y2 O12 81.49(19) . . ?
O9 Y2 O12 147.61(19) 2_476 . ?
O7 Y2 O12 79.6(2) . . ?
O8 Y2 O7 142.3(2) . 2_576 ?
O9 Y2 O7 71.31(19) 2_476 2_576 ?
O7 Y2 O7 69.3(2) . 2_576 ?
O12 Y2 O7 84.24(19) . 2_576 ?
O8 Y2 O8 68.4(2) . 2_476 ?
O9 Y2 O8 70.3(2) 2_476 2_476 ?
O7 Y2 O8 141.99(19) . 2_476 ?
O12 Y2 O8 83.4(2) . 2_476 ?
O7 Y2 O8 75.4(2) 2_576 2_476 ?
O8 Y2 O13 70.94(19) . . ?
O9 Y2 O13 151.35(19) 2_476 . ?
O7 Y2 O13 69.45(19) . . ?
O12 Y2 O13 60.98(19) . . ?
O7 Y2 O13 129.68(18) 2_576 . ?
O8 Y2 O13 129.0(2) 2_476 . ?
O8 Y2 O4 89.9(2) . . ?
O9 Y2 O4 77.8(2) 2_476 . ?
O7 Y2 O4 79.3(2) . . ?
O12 Y2 O4 134.4(2) . . ?
O7 Y2 O4 124.1(2) 2_576 . ?
O8 Y2 O4 134.2(2) 2_476 . ?
O13 Y2 O4 73.9(2) . . ?
O8 Y2 Y3 44.47(14) . . ?
O9 Y2 Y3 148.44(14) 2_476 . ?
O7 Y2 Y3 101.59(14) . . ?
O12 Y2 Y3 42.17(13) . . ?
O7 Y2 Y3 125.62(14) 2_576 . ?
O8 Y2 Y3 87.57(14) 2_476 . ?
O13 Y2 Y3 41.42(14) . . ?
O4 Y2 Y3 104.88(16) . . ?
O8 Y2 Y1 103.44(14) . . ?
O9 Y2 Y1 151.43(14) 2_476 . ?
O7 Y2 Y1 42.55(14) . . ?
O12 Y2 Y1 42.07(14) . . ?
O7 Y2 Y1 88.36(13) 2_576 . ?
O8 Y2 Y1 124.78(14) 2_476 . ?
O13 Y2 Y1 41.37(13) . . ?
O4 Y2 Y1 98.71(15) . . ?
Y3 Y2 Y1 60.08(4) . . ?
O8 Y2 Y1 137.72(14) . 2_576 ?
O9 Y2 Y1 36.93(13) 2_476 2_576 ?
O7 Y2 Y1 81.57(14) . 2_576 ?
O12 Y2 Y1 120.70(14) . 2_576 ?
O7 Y2 Y1 36.62(14) 2_576 2_576 ?
O8 Y2 Y1 78.36(14) 2_476 2_576 ?
O13 Y2 Y1 150.37(14) . 2_576 ?
O4 Y2 Y1 95.35(16) . 2_576 ?
Y3 Y2 Y1 159.77(3) . 2_576 ?
Y1 Y2 Y1 117.04(4) . 2_576 ?
O8 Y2 Y2 161.65(14) . 2_576 ?
O9 Y2 Y2 90.44(14) 2_476 2_576 ?
O7 Y2 Y2 34.94(14) . 2_576 ?
O12 Y2 Y2 80.17(14) . 2_576 ?
O7 Y2 Y2 34.40(13) 2_576 2_576 ?
O8 Y2 Y2 108.72(14) 2_476 2_576 ?
O13 Y2 Y2 100.30(13) . 2_576 ?
O4 Y2 Y2 103.38(16) . 2_576 ?
Y3 Y2 Y2 118.54(3) . 2_576 ?
Y1 Y2 Y2 62.47(3) . 2_576 ?
Y1 Y2 Y2 54.57(3) 2_576 2_576 ?
O13 Y3 O9 135.79(19) . . ?
O13 Y3 O10 131.90(19) . . ?
O9 Y3 O10 76.15(19) . . ?
O13 Y3 O12 61.7(2) . . ?
O9 Y3 O12 98.3(2) . . ?
O10 Y3 O12 82.08(19) . . ?
O13 Y3 O2 73.7(2) . 1_455 ?
O9 Y3 O2 106.7(2) . 1_455 ?
O10 Y3 O2 140.7(2) . 1_455 ?
O12 Y3 O2 134.0(2) . 1_455 ?
O13 Y3 O11 70.4(2) . . ?
O9 Y3 O11 148.0(2) . . ?
O10 Y3 O11 71.8(2) . . ?
O12 Y3 O11 77.64(19) . . ?
O2 Y3 O11 98.0(2) 1_455 . ?
O13 Y3 O10 143.16(19) . 2_466 ?
O9 Y3 O10 69.89(19) . 2_466 ?
O10 Y3 O10 71.5(2) . 2_466 ?
O12 Y3 O10 152.9(2) . 2_466 ?
O2 Y3 O10 73.0(2) 1_455 2_466 ?
O11 Y3 O10 99.26(19) . 2_466 ?
O13 Y3 O8 69.28(19) . . ?
O9 Y3 O8 68.0(2) . . ?
O10 Y3 O8 135.31(19) . . ?
O12 Y3 O8 77.77(18) . . ?
O2 Y3 O8 76.9(2) 1_455 . ?
O11 Y3 O8 139.1(2) . . ?
O10 Y3 O8 117.06(18) 2_466 . ?
O13 Y3 Y2 42.90(13) . . ?
O9 Y3 Y2 95.08(15) . . ?
O10 Y3 Y2 121.84(14) . . ?
O12 Y3 Y2 41.73(14) . . ?
O2 Y3 Y2 97.21(16) 1_455 . ?
O11 Y3 Y2 101.75(15) . . ?
O10 Y3 Y2 157.90(12) 2_466 . ?
O8 Y3 Y2 40.84(13) . . ?
O13 Y3 Y1 41.18(13) . . ?
O9 Y3 Y1 140.19(14) . . ?
O10 Y3 Y1 90.74(13) . . ?
O12 Y3 Y1 42.13(14) . . ?
O2 Y3 Y1 106.93(16) 1_455 . ?
O11 Y3 Y1 42.02(14) . . ?
O10 Y3 Y1 141.28(13) 2_466 . ?
O8 Y3 Y1 99.91(14) . . ?
Y2 Y3 Y1 60.09(3) . . ?
O13 Y3 Y1 138.64(13) . 1_455 ?
O9 Y3 Y1 39.36(13) . 1_455 ?
O10 Y3 Y1 89.41(13) . 1_455 ?
O12 Y3 Y1 137.38(14) . 1_455 ?
O2 Y3 Y1 73.27(16) 1_455 1_455 ?
O11 Y3 Y1 138.54(14) . 1_455 ?
O10 Y3 Y1 39.27(12) 2_466 1_455 ?
O8 Y3 Y1 79.60(14) . 1_455 ?
Y2 Y3 Y1 119.38(3) . 1_455 ?
Y1 Y3 Y1 179.43(3) . 1_455 ?
O13 Y3 Y1 100.73(13) . 2_566 ?
O9 Y3 Y1 112.65(14) . 2_566 ?
O10 Y3 Y1 36.51(13) . 2_566 ?
O12 Y3 Y1 76.18(14) . 2_566 ?
O2 Y3 Y1 124.87(15) 1_455 2_566 ?
O11 Y3 Y1 35.36(14) . 2_566 ?
O10 Y3 Y1 85.84(13) 2_466 2_566 ?
O8 Y3 Y1 153.74(13) . 2_566 ?
Y2 Y3 Y1 115.49(4) . 2_566 ?
Y1 Y3 Y1 61.94(3) . 2_566 ?
Y1 Y3 Y1 118.42(3) 1_455 2_566 ?
O3 S1 O2 112.2(4) . . ?
O3 S1 O1 112.0(4) . . ?
O2 S1 O1 110.9(4) . . ?
O3 S1 C1 109.4(4) . . ?
O2 S1 C1 105.8(4) . . ?
O1 S1 C1 106.1(4) . . ?
O6 S2 O4 111.3(5) . . ?
O6 S2 O5 113.3(5) . . ?
O4 S2 O5 110.9(5) . . ?
O6 S2 C6 105.8(5) . . ?
O4 S2 C6 108.4(4) . . ?
O5 S2 C6 106.8(6) . . ?
S1 O1 Y1 128.6(3) . . ?
S1 O2 Y3 133.6(4) . 1_655 ?
S2 O4 Y2 130.3(4) . . ?
Y2 O7 Y2 110.7(2) . 2_576 ?
Y2 O7 Y1 96.5(2) . . ?
Y2 O7 Y1 107.5(2) 2_576 . ?
Y2 O7 H7B 113.6 . . ?
Y2 O7 H7B 113.6 2_576 . ?
Y1 O7 H7B 113.6 . . ?
Y2 O8 Y2 111.6(2) . 2_476 ?
Y2 O8 Y3 94.69(19) . . ?
Y2 O8 Y3 106.4(2) 2_476 . ?
Y2 O8 H8B 114.1 . . ?
Y2 O8 H8B 114.1 2_476 . ?
Y3 O8 H8B 114.1 . . ?
Y2 O9 Y3 111.9(2) 2_476 . ?
Y2 O9 Y1 107.9(2) 2_476 1_455 ?
Y3 O9 Y1 102.3(2) . 1_455 ?
Y2 O9 H9B 111.4 2_476 . ?
Y3 O9 H9B 111.4 . . ?
Y1 O9 H9B 111.4 1_455 . ?
Y3 O10 Y1 107.6(2) . 2_566 ?
Y3 O10 Y3 108.5(2) . 2_466 ?
Y1 O10 Y3 101.3(2) 2_566 2_466 ?
Y3 O10 H10A 112.9 . . ?
Y1 O10 H10A 112.9 2_566 . ?
Y3 O10 H10A 112.9 2_466 . ?
Y1 O11 Y1 107.6(2) 2_566 . ?
Y1 O11 Y3 108.3(2) 2_566 . ?
Y1 O11 Y3 95.1(2) . . ?
Y1 O11 H11A 114.7 2_566 . ?
Y1 O11 H11A 114.7 . . ?
Y3 O11 H11A 114.7 . . ?
Y2 O12 Y3 96.10(19) . . ?
Y2 O12 Y1 96.4(2) . . ?
Y3 O12 Y1 95.8(2) . . ?
Y2 O12 H12A 120.8 . . ?
Y3 O12 H12A 120.8 . . ?
Y1 O12 H12A 120.8 . . ?
Y3 O13 Y1 97.7(2) . . ?
Y3 O13 Y2 95.7(2) . . ?
Y1 O13 Y2 95.9(2) . . ?
Y3 O13 H13A 120.6 . . ?
Y1 O13 H13A 120.6 . . ?
Y2 O13 H13A 120.6 . . ?
C2 C1 C5 121.2(8) . . ?
C2 C1 S1 117.9(6) . . ?
C5 C1 S1 120.7(6) . . ?
C1 C2 C3 119.8(8) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C4 C3 C2 121.4(8) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C3 C4 C5 119.5(8) . 2_567 ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 2_567 . ?
C1 C5 C5 118.9(9) . 2_567 ?
C1 C5 C4 122.1(7) . 2_567 ?
C5 C5 C4 119.0(9) 2_567 2_567 ?
C7 C6 C10 120.3(10) . . ?
C7 C6 S2 116.0(9) . . ?
C10 C6 S2 123.5(9) . . ?
C6 C7 C8 122.7(12) . . ?
C6 C7 H7A 118.7 . . ?
C8 C7 H7A 118.7 . . ?
C7 C8 C9 118.6(13) . . ?
C7 C8 H8A 120.7 . . ?
C9 C8 H8A 120.7 . . ?
C8 C9 C10 120.3(10) . 2_477 ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 2_477 . ?
C6 C10 C9 121.9(9) . 2_477 ?
C6 C10 C10 119.1(13) . 2_477 ?
C9 C10 C10 118.9(12) 2_477 2_477 ?

_diffrn_measured_fraction_theta_max 0.946
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.946
_refine_diff_density_max         3.986
_refine_diff_density_min         -2.306
_refine_diff_density_rms         0.390
