# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H23 La N O9 S3'
_chemical_formula_weight         560.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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                   9.1258(3)
_cell_length_b                   11.1380(4)
_cell_length_c                   11.3262(4)
_cell_angle_alpha                77.317(3)
_cell_angle_beta                 68.681(4)
_cell_angle_gamma                79.250(3)
_cell_volume                     1039.05(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6048
_cell_measurement_theta_min      2.9303
_cell_measurement_theta_max      29.1676

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             558
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4116
_exptl_absorpt_correction_T_max  0.6455
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_diffrn_ambient_temperature      298(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  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10548
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4081
_reflns_number_gt                3868
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0432P)²+1.9499P] 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         4081
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0738
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.019
_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
La1 La 1.234632(18) 0.519220(16) -0.481599(16) 0.02126(8) Uani 1 1 d . . .
S1 S 1.19640(11) 0.61900(9) -0.00391(8) 0.0328(2) Uani 1 1 d . . .
S2 S 1.41181(12) 0.23535(9) -0.06025(9) 0.0393(2) Uani 1 1 d . . .
S3 S 1.34838(19) 0.05074(13) -0.62364(18) 0.0715(4) Uani 1 1 d . . .
O1 O 1.0675(3) 0.5467(2) 0.3764(2) 0.0288(5) Uani 1 1 d . . .
O6 O 1.4169(3) 0.4003(2) -0.6683(2) 0.0315(5) Uani 1 1 d . . .
O2 O 0.9277(3) 0.5756(3) 0.2498(2) 0.0382(6) Uani 1 1 d . . .
O2W O 1.2794(3) 0.6349(3) -0.3305(3) 0.0398(6) Uani 1 1 d . . .
O5 O 1.2367(3) 0.2927(2) -0.5177(3) 0.0351(6) Uani 1 1 d . . .
O1W O 1.0356(3) 0.7118(3) -0.4361(3) 0.0446(7) Uani 1 1 d . . .
O3 O 1.6481(3) 0.3083(2) -0.3342(3) 0.0350(6) Uani 1 1 d . . .
O4 O 1.4534(3) 0.3952(2) -0.4049(2) 0.0344(6) Uani 1 1 d . . .
C7 C 1.4135(7) 0.0126(6) -0.4826(7) 0.0772(17) Uani 1 1 d . . .
H7A H 1.3759 0.0811 -0.4349 0.093 Uiso 1 1 calc R . .
H7B H 1.3661 -0.0597 -0.4269 0.093 Uiso 1 1 calc R . .
C2 C 1.2060(4) 0.6003(3) 0.1546(3) 0.0273(7) Uani 1 1 d . . .
H2A H 1.2885 0.5334 0.1627 0.033 Uiso 1 1 calc R . .
H2B H 1.2382 0.6755 0.1628 0.033 Uiso 1 1 calc R . .
C4 C 1.3811(4) 0.3979(4) -0.0471(4) 0.0342(8) Uani 1 1 d . . .
H4A H 1.4189 0.4070 0.0198 0.041 Uiso 1 1 calc R . .
H4B H 1.4452 0.4427 -0.1274 0.041 Uiso 1 1 calc R . .
C3 C 1.2105(4) 0.4577(4) -0.0172(4) 0.0334(8) Uani 1 1 d . . .
H3A H 1.1446 0.4138 0.0628 0.040 Uiso 1 1 calc R . .
H3B H 1.1720 0.4520 -0.0849 0.040 Uiso 1 1 calc R . .
C5 C 1.3920(4) 0.2431(4) -0.2148(4) 0.0333(8) Uani 1 1 d . . .
H5A H 1.4084 0.1596 -0.2331 0.040 Uiso 1 1 calc R . .
H5B H 1.2846 0.2775 -0.2100 0.040 Uiso 1 1 calc R . .
C8 C 1.4156(7) 0.1962(4) -0.6980(5) 0.0559(12) Uani 1 1 d . . .
H8A H 1.5300 0.1857 -0.7217 0.067 Uiso 1 1 calc R . .
H8B H 1.3911 0.2209 -0.7770 0.067 Uiso 1 1 calc R . .
C1 C 1.0560(4) 0.5733(3) 0.2654(3) 0.0230(6) Uani 1 1 d . . .
C9 C 1.3504(4) 0.3021(3) -0.6215(4) 0.0307(7) Uani 1 1 d . . .
C6 C 1.5060(4) 0.3200(3) -0.3246(3) 0.0251(6) Uani 1 1 d . . .
O7 O 1.0826(6) 0.8426(4) -0.2721(4) 0.0826(13) Uani 1 1 d . . .
N1 N 0.9283(5) 0.9970(3) -0.1722(4) 0.0539(10) Uani 1 1 d . . .
C10 C 0.9896(6) 0.8824(4) -0.1746(6) 0.0584(13) Uani 1 1 d . . .
H10A H 0.9620 0.8265 -0.0980 0.070 Uiso 1 1 calc R . .
C11 C 0.8203(8) 1.0383(6) -0.0541(7) 0.087(2) Uani 1 1 d . . .
H11A H 0.8064 0.9695 0.0154 0.131 Uiso 1 1 calc R . .
H11B H 0.7198 1.0713 -0.0642 0.131 Uiso 1 1 calc R . .
H11C H 0.8635 1.1014 -0.0355 0.131 Uiso 1 1 calc R . .
C12 C 0.9616(10) 1.0890(6) -0.2883(7) 0.101(3) Uani 1 1 d . . .
H12A H 1.0320 1.0506 -0.3597 0.152 Uiso 1 1 calc R . .
H12B H 1.0103 1.1536 -0.2780 0.152 Uiso 1 1 calc R . .
H12C H 0.8645 1.1237 -0.3039 0.152 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
La1 O4 2.520(2) . ?
La1 O1 2.530(2) 1_554 ?
La1 O2W 2.535(3) . ?
La1 O1W 2.553(3) . ?
La1 O3 2.564(2) 2_864 ?
La1 O2 2.596(2) 2_765 ?
La1 O6 2.616(2) . ?
La1 O5 2.639(3) . ?
La1 O1 2.747(2) 2_765 ?
La1 O4 2.912(3) 2_864 ?
La1 C9 2.998(4) . ?
La1 C1 3.046(3) 2_765 ?
S1 C2 1.794(3) . ?
S1 C3 1.812(4) . ?
S2 C5 1.806(4) . ?
S2 C4 1.810(4) . ?
S3 C8 1.763(5) . ?
S3 C7 1.839(7) . ?
O1 C1 1.265(4) . ?
O1 La1 2.530(2) 1_556 ?
O1 La1 2.747(2) 2_765 ?
O6 C9 1.267(4) . ?
O2 C1 1.241(4) . ?
O2 La1 2.596(2) 2_765 ?
O5 C9 1.252(5) . ?
O3 C6 1.246(4) . ?
O3 La1 2.564(2) 2_864 ?
O4 C6 1.262(4) . ?
O4 La1 2.912(3) 2_864 ?
C7 C7 1.469(11) 2_854 ?
C2 C1 1.510(4) . ?
C4 C3 1.521(5) . ?
C5 C6 1.512(5) . ?
C8 C9 1.519(6) . ?
C1 La1 3.046(3) 2_765 ?
C6 La1 3.115(3) 2_864 ?
O7 C10 1.236(7) . ?
N1 C10 1.296(6) . ?
N1 C12 1.451(8) . ?
N1 C11 1.454(7) . ?

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
O4 La1 O1 148.91(8) . 1_554 ?
O4 La1 O2W 71.82(9) . . ?
O1 La1 O2W 139.14(8) 1_554 . ?
O4 La1 O1W 138.53(9) . . ?
O1 La1 O1W 72.54(9) 1_554 . ?
O2W La1 O1W 67.00(8) . . ?
O4 La1 O3 108.67(8) . 2_864 ?
O1 La1 O3 76.27(8) 1_554 2_864 ?
O2W La1 O3 87.94(9) . 2_864 ?
O1W La1 O3 75.02(10) . 2_864 ?
O4 La1 O2 79.35(8) . 2_765 ?
O1 La1 O2 108.74(7) 1_554 2_765 ?
O2W La1 O2 73.20(9) . 2_765 ?
O1W La1 O2 84.37(10) . 2_765 ?
O3 La1 O2 156.36(10) 2_864 2_765 ?
O4 La1 O6 74.40(8) . . ?
O1 La1 O6 77.30(8) 1_554 . ?
O2W La1 O6 135.38(8) . . ?
O1W La1 O6 142.20(9) . . ?
O3 La1 O6 76.12(8) 2_864 . ?
O2 La1 O6 127.39(9) 2_765 . ?
O4 La1 O5 76.30(8) . . ?
O1 La1 O5 75.64(8) 1_554 . ?
O2W La1 O5 141.62(9) . . ?
O1W La1 O5 137.90(8) . . ?
O3 La1 O5 122.75(9) 2_864 . ?
O2 La1 O5 80.46(9) 2_765 . ?
O6 La1 O5 49.54(8) . . ?
O4 La1 O1 120.61(8) . 2_765 ?
O1 La1 O1 60.64(8) 1_554 2_765 ?
O2W La1 O1 108.68(8) . 2_765 ?
O1W La1 O1 70.27(9) . 2_765 ?
O3 La1 O1 130.65(7) 2_864 2_765 ?
O2 La1 O1 48.11(7) 2_765 2_765 ?
O6 La1 O1 113.32(7) . 2_765 ?
O5 La1 O1 70.38(8) . 2_765 ?
O4 La1 O4 62.32(9) . 2_864 ?
O1 La1 O4 118.08(7) 1_554 2_864 ?
O2W La1 O4 70.00(8) . 2_864 ?
O1W La1 O4 106.31(9) . 2_864 ?
O3 La1 O4 46.58(7) 2_864 2_864 ?
O2 La1 O4 133.10(7) 2_765 2_864 ?
O6 La1 O4 68.85(8) . 2_864 ?
O5 La1 O4 112.73(8) . 2_864 ?
O1 La1 O4 176.51(7) 2_765 2_864 ?
O4 La1 C9 73.83(9) . . ?
O1 La1 C9 75.08(8) 1_554 . ?
O2W La1 C9 145.46(8) . . ?
O1W La1 C9 147.53(9) . . ?
O3 La1 C9 99.68(10) 2_864 . ?
O2 La1 C9 103.94(10) 2_765 . ?
O6 La1 C9 24.91(9) . . ?
O5 La1 C9 24.63(9) . . ?
O1 La1 C9 91.78(9) 2_765 . ?
O4 La1 C9 90.93(9) 2_864 . ?
O4 La1 C1 100.84(8) . 2_765 ?
O1 La1 C1 85.13(8) 1_554 2_765 ?
O2W La1 C1 89.39(9) . 2_765 ?
O1W La1 C1 74.48(9) . 2_765 ?
O3 La1 C1 147.85(8) 2_864 2_765 ?
O2 La1 C1 23.72(8) 2_765 2_765 ?
O6 La1 C1 125.28(8) . 2_765 ?
O5 La1 C1 76.04(8) . 2_765 ?
O1 La1 C1 24.53(8) 2_765 2_765 ?
O4 La1 C1 156.27(8) 2_864 2_765 ?
C9 La1 C1 100.54(9) . 2_765 ?
C2 S1 C3 99.61(17) . . ?
C5 S2 C4 101.34(18) . . ?
C8 S3 C7 102.8(3) . . ?
C1 O1 La1 149.3(2) . 1_556 ?
C1 O1 La1 91.12(18) . 2_765 ?
La1 O1 La1 119.36(8) 1_556 2_765 ?
C9 O6 La1 94.7(2) . . ?
C1 O2 La1 99.0(2) . 2_765 ?
C9 O5 La1 94.0(2) . . ?
C6 O3 La1 104.3(2) . 2_864 ?
C6 O4 La1 153.5(2) . . ?
C6 O4 La1 87.13(19) . 2_864 ?
La1 O4 La1 117.68(9) . 2_864 ?
C7 C7 S3 112.7(7) 2_854 . ?
C1 C2 S1 116.6(2) . . ?
C3 C4 S2 115.2(3) . . ?
C4 C3 S1 110.5(2) . . ?
C6 C5 S2 114.2(2) . . ?
C9 C8 S3 117.5(3) . . ?
O2 C1 O1 121.1(3) . . ?
O2 C1 C2 122.5(3) . . ?
O1 C1 C2 116.4(3) . . ?
O2 C1 La1 57.33(17) . 2_765 ?
O1 C1 La1 64.35(16) . 2_765 ?
C2 C1 La1 171.8(2) . 2_765 ?
O5 C9 O6 121.8(3) . . ?
O5 C9 C8 121.7(4) . . ?
O6 C9 C8 116.5(4) . . ?
O5 C9 La1 61.41(19) . . ?
O6 C9 La1 60.42(18) . . ?
C8 C9 La1 176.9(3) . . ?
O3 C6 O4 121.5(3) . . ?
O3 C6 C5 120.0(3) . . ?
O4 C6 C5 118.4(3) . . ?
O3 C6 La1 52.87(17) . 2_864 ?
O4 C6 La1 69.00(18) . 2_864 ?
C5 C6 La1 170.7(2) . 2_864 ?
C10 N1 C12 121.2(5) . . ?
C10 N1 C11 121.6(5) . . ?
C12 N1 C11 117.1(5) . . ?
O7 C10 N1 124.2(6) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.062
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.101
_database_code_depnum_ccdc_archive 'CCDC 982404'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H23 N Nd O9 S3'
_chemical_formula_weight         565.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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                   9.1400(5)
_cell_length_b                   11.1538(3)
_cell_length_c                   11.2716(6)
_cell_angle_alpha                77.261(3)
_cell_angle_beta                 68.453(5)
_cell_angle_gamma                78.843(3)
_cell_volume                     1034.43(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5249
_cell_measurement_theta_min      2.9363
_cell_measurement_theta_max      29.2214

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             564
_exptl_absorpt_coefficient_mu    2.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3948
_exptl_absorpt_correction_T_max  0.4349
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 CrysAlisPro, Agilent Technologies,                               
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)        
(compiled Jul 11 2012,15:38:31)                                  
Empirical absorption correction using spherical harmonics,       
 implemented in SCALE3 ABSPACK scaling algorithm.                
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9205
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4058
_reflns_number_gt                3713
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0345P)²+1.2392P] 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         4058
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0728
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.73063(2) 0.017910(18) 0.019351(19) 0.02322(8) Uani 1 1 d . . .
S1 S 0.69499(13) 0.11981(10) 0.49523(10) 0.0336(2) Uani 1 1 d . . .
O1 O 0.4287(3) 0.0720(3) 0.7528(3) 0.0377(7) Uani 1 1 d . . .
O1W O 0.5361(4) 0.2073(3) 0.0631(3) 0.0437(8) Uani 1 1 d . . .
N1 N 0.5730(5) -0.4957(4) -0.3275(5) 0.0534(11) Uani 1 1 d . . .
C1 C 0.5575(4) 0.0729(3) 0.7665(4) 0.0239(7) Uani 1 1 d . . .
S2 S 0.91645(14) -0.26390(10) 0.43742(11) 0.0397(3) Uani 1 1 d . . .
O2 O 0.5703(3) 0.0464(3) 0.8781(2) 0.0298(6) Uani 1 1 d . . .
O2W O 0.7803(3) 0.1323(3) 0.1640(3) 0.0392(7) Uani 1 1 d . . .
C2 C 0.7062(4) 0.1012(4) 0.6534(4) 0.0272(8) Uani 1 1 d . . .
H2A H 0.7902 0.0350 0.6604 0.033 Uiso 1 1 calc R . .
H2B H 0.7371 0.1767 0.6615 0.033 Uiso 1 1 calc R . .
S3 S 0.8486(2) -0.44608(13) -0.12460(19) 0.0692(4) Uani 1 1 d . . .
O3 O 0.9416(4) -0.1040(3) 0.0940(3) 0.0394(7) Uani 1 1 d . . .
C3 C 0.7114(5) -0.0412(4) 0.4816(4) 0.0339(9) Uani 1 1 d . . .
H3A H 0.6461 -0.0852 0.5622 0.041 Uiso 1 1 calc R . .
H3B H 0.6729 -0.0470 0.4138 0.041 Uiso 1 1 calc R . .
O4 O 1.1443(3) -0.1830(3) 0.1578(3) 0.0344(6) Uani 1 1 d . . .
C4 C 0.8828(5) -0.1015(4) 0.4506(4) 0.0327(9) Uani 1 1 d . . .
H4A H 0.9208 -0.0920 0.5175 0.039 Uiso 1 1 calc R . .
H4B H 0.9463 -0.0567 0.3697 0.039 Uiso 1 1 calc R . .
O5 O 0.9149(3) -0.0964(2) -0.1655(3) 0.0312(6) Uani 1 1 d . . .
C5 C 0.8944(5) -0.2578(4) 0.2834(4) 0.0340(9) Uani 1 1 d . . .
H5A H 0.9160 -0.3413 0.2641 0.041 Uiso 1 1 calc R . .
H5B H 0.7851 -0.2275 0.2907 0.041 Uiso 1 1 calc R . .
O6 O 0.7335(3) -0.2042(2) -0.0155(3) 0.0345(6) Uani 1 1 d . . .
C6 C 1.0009(4) -0.1770(3) 0.1718(4) 0.0254(8) Uani 1 1 d . . .
O7 O 0.4154(6) -0.3433(4) -0.2229(5) 0.0824(15) Uani 1 1 d . . .
C7 C 0.9127(7) -0.4864(6) 0.0179(7) 0.0740(18) Uani 1 1 d . . .
H7A H 0.8755 -0.4182 0.0664 0.089 Uiso 1 1 calc R . .
H7B H 0.8646 -0.5583 0.0734 0.089 Uiso 1 1 calc R . .
C8 C 0.9166(7) -0.3008(4) -0.1972(5) 0.0549(13) Uani 1 1 d . . .
H8A H 1.0308 -0.3120 -0.2193 0.066 Uiso 1 1 calc R . .
H8B H 0.8945 -0.2754 -0.2776 0.066 Uiso 1 1 calc R . .
C9 C 0.8488(5) -0.1946(4) -0.1195(4) 0.0302(9) Uani 1 1 d . . .
C10 C 0.5093(7) -0.3814(5) -0.3226(7) 0.0592(15) Uani 1 1 d . . .
H10A H 0.5359 -0.3244 -0.3986 0.071 Uiso 1 1 calc R . .
C11 C 0.5443(10) -0.5886(6) -0.2112(7) 0.101(3) Uani 1 1 d . . .
H11A H 0.4745 -0.5511 -0.1382 0.151 Uiso 1 1 calc R . .
H11B H 0.6430 -0.6224 -0.1979 0.151 Uiso 1 1 calc R . .
H11C H 0.4964 -0.6537 -0.2207 0.151 Uiso 1 1 calc R . .
C12 C 0.6802(9) -0.5348(6) -0.4481(7) 0.084(2) Uani 1 1 d . . .
H12A H 0.6898 -0.4656 -0.5172 0.125 Uiso 1 1 calc R . .
H12B H 0.6389 -0.5990 -0.4662 0.125 Uiso 1 1 calc R . .
H12C H 0.7825 -0.5658 -0.4405 0.125 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
Nd1 O3 2.439(3) . ?
Nd1 O2 2.468(3) 1_554 ?
Nd1 O2W 2.486(3) . ?
Nd1 O4 2.491(3) 2_755 ?
Nd1 O1W 2.496(3) . ?
Nd1 O1 2.531(3) 2_656 ?
Nd1 O5 2.563(3) . ?
Nd1 O6 2.586(3) . ?
Nd1 O2 2.735(3) 2_656 ?
Nd1 C9 2.939(4) . ?
Nd1 C1 3.012(4) 2_656 ?
S1 C2 1.787(4) . ?
S1 C3 1.809(4) . ?
O1 C1 1.245(4) . ?
O1 Nd1 2.531(3) 2_656 ?
N1 C10 1.299(6) . ?
N1 C11 1.454(8) . ?
N1 C12 1.454(8) . ?
C1 O2 1.271(4) . ?
C1 C2 1.513(5) . ?
C1 Nd1 3.012(4) 2_656 ?
S2 C5 1.805(4) . ?
S2 C4 1.807(4) . ?
O2 Nd1 2.468(3) 1_556 ?
O2 Nd1 2.735(3) 2_656 ?
S3 C8 1.764(5) . ?
S3 C7 1.842(7) . ?
O3 C6 1.261(5) . ?
C3 C4 1.524(6) . ?
O4 C6 1.251(4) . ?
O4 Nd1 2.491(3) 2_755 ?
O5 C9 1.268(5) . ?
C5 C6 1.511(5) . ?
O6 C9 1.256(5) . ?
O7 C10 1.241(7) . ?
C7 C7 1.482(12) 2_745 ?
C8 C9 1.526(6) . ?

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
O3 Nd1 O2 148.59(10) . 1_554 ?
O3 Nd1 O2W 71.60(10) . . ?
O2 Nd1 O2W 139.51(9) 1_554 . ?
O3 Nd1 O4 106.39(9) . 2_755 ?
O2 Nd1 O4 78.20(9) 1_554 2_755 ?
O2W Nd1 O4 85.28(10) . 2_755 ?
O3 Nd1 O1W 138.87(10) . . ?
O2 Nd1 O1W 72.53(10) 1_554 . ?
O2W Nd1 O1W 67.68(10) . . ?
O4 Nd1 O1W 76.15(11) 2_755 . ?
O3 Nd1 O1 79.37(10) . 2_656 ?
O2 Nd1 O1 109.43(8) 1_554 2_656 ?
O2W Nd1 O1 74.14(10) . 2_656 ?
O4 Nd1 O1 155.82(11) 2_755 2_656 ?
O1W Nd1 O1 84.23(11) . 2_656 ?
O3 Nd1 O5 73.81(9) . . ?
O2 Nd1 O5 77.71(9) 1_554 . ?
O2W Nd1 O5 132.93(9) . . ?
O4 Nd1 O5 74.91(9) 2_755 . ?
O1W Nd1 O5 141.91(10) . . ?
O1 Nd1 O5 128.67(10) 2_656 . ?
O3 Nd1 O6 75.83(10) . . ?
O2 Nd1 O6 76.02(9) 1_554 . ?
O2W Nd1 O6 141.81(10) . . ?
O4 Nd1 O6 123.32(10) 2_755 . ?
O1W Nd1 O6 138.08(9) . . ?
O1 Nd1 O6 80.80(10) 2_656 . ?
O5 Nd1 O6 50.74(9) . . ?
O3 Nd1 O2 120.77(9) . 2_656 ?
O2 Nd1 O2 60.57(10) 1_554 2_656 ?
O2W Nd1 O2 110.76(9) . 2_656 ?
O4 Nd1 O2 132.76(8) 2_755 2_656 ?
O1W Nd1 O2 70.53(9) . 2_656 ?
O1 Nd1 O2 48.86(8) 2_656 2_656 ?
O5 Nd1 O2 114.06(8) . 2_656 ?
O6 Nd1 O2 70.13(9) . 2_656 ?
O3 Nd1 C9 73.18(10) . . ?
O2 Nd1 C9 75.42(10) 1_554 . ?
O2W Nd1 C9 144.32(10) . . ?
O4 Nd1 C9 99.31(11) 2_755 . ?
O1W Nd1 C9 147.88(10) . . ?
O1 Nd1 C9 104.80(11) 2_656 . ?
O5 Nd1 C9 25.49(10) . . ?
O6 Nd1 C9 25.25(10) . . ?
O2 Nd1 C9 92.04(10) 2_656 . ?
O3 Nd1 C1 100.77(10) . 2_656 ?
O2 Nd1 C1 85.48(9) 1_554 2_656 ?
O2W Nd1 C1 91.15(10) . 2_656 ?
O4 Nd1 C1 149.86(9) 2_755 2_656 ?
O1W Nd1 C1 74.83(10) . 2_656 ?
O1 Nd1 C1 24.00(9) 2_656 2_656 ?
O5 Nd1 C1 126.21(9) . 2_656 ?
O6 Nd1 C1 75.74(9) . 2_656 ?
O2 Nd1 C1 24.96(9) 2_656 2_656 ?
C9 Nd1 C1 100.87(11) . 2_656 ?
C2 S1 C3 99.53(19) . . ?
C1 O1 Nd1 100.2(2) . 2_656 ?
C10 N1 C11 121.0(6) . . ?
C10 N1 C12 121.5(5) . . ?
C11 N1 C12 117.4(5) . . ?
O1 C1 O2 120.6(3) . . ?
O1 C1 C2 122.6(3) . . ?
O2 C1 C2 116.7(3) . . ?
O1 C1 Nd1 55.78(19) . 2_656 ?
O2 C1 Nd1 65.21(19) . 2_656 ?
C2 C1 Nd1 172.1(3) . 2_656 ?
C5 S2 C4 101.58(19) . . ?
C1 O2 Nd1 150.5(2) . 1_556 ?
C1 O2 Nd1 89.8(2) . 2_656 ?
Nd1 O2 Nd1 119.43(10) 1_556 2_656 ?
C1 C2 S1 116.9(3) . . ?
C8 S3 C7 102.5(3) . . ?
C6 O3 Nd1 156.4(3) . . ?
C4 C3 S1 111.0(3) . . ?
C6 O4 Nd1 110.3(2) . 2_755 ?
C3 C4 S2 115.8(3) . . ?
C9 O5 Nd1 94.1(2) . . ?
C6 C5 S2 114.6(3) . . ?
C9 O6 Nd1 93.3(2) . . ?
O4 C6 O3 121.3(4) . . ?
O4 C6 C5 120.3(3) . . ?
O3 C6 C5 118.4(3) . . ?
C7 C7 S3 112.4(7) 2_745 . ?
C9 C8 S3 117.7(4) . . ?
O6 C9 O5 121.9(4) . . ?
O6 C9 C8 121.6(4) . . ?
O5 C9 C8 116.5(4) . . ?
O6 C9 Nd1 61.5(2) . . ?
O5 C9 Nd1 60.4(2) . . ?
C8 C9 Nd1 177.0(3) . . ?
O7 C10 N1 124.2(6) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.611
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.100
_database_code_depnum_ccdc_archive 'CCDC 982405'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H23 Eu N O9 S3'
_chemical_formula_weight         573.45

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'
N N 0.0061 0.0033 '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'
Eu Eu -0.1578 3.6682 '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                   9.1686(5)
_cell_length_b                   11.1145(7)
_cell_length_c                   11.1899(8)
_cell_angle_alpha                77.156(6)
_cell_angle_beta                 68.195(6)
_cell_angle_gamma                78.350(5)
_cell_volume                     1023.21(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3365
_cell_measurement_theta_min      2.8606
_cell_measurement_theta_max      29.2133

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             570
_exptl_absorpt_coefficient_mu    3.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4825
_exptl_absorpt_correction_T_max  0.6285
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8719
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4017
_reflns_number_gt                3331
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0292P)²+1.3714P] 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         4017
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.72641(4) 0.51635(3) 0.52012(3) 0.02467(11) Uani 1 1 d . . .
S1 S 0.0778(2) 0.76299(16) 1.06503(17) 0.0409(4) Uani 1 1 d . . .
O1 O -0.1381(5) 0.6744(4) 1.3489(4) 0.0354(10) Uani 1 1 d . . .
O1W O 0.5379(5) 0.7043(4) 0.5619(5) 0.0397(11) Uani 1 1 d . . .
C1 C 0.0055(7) 0.6736(5) 1.3319(6) 0.0262(13) Uani 1 1 d . . .
N1 N 0.4255(7) 0.9942(5) 0.8264(7) 0.0530(17) Uani 1 1 d . . .
S2 S 0.3059(2) 0.37920(15) 1.00618(16) 0.0362(4) Uani 1 1 d . . .
O2 O 0.0721(5) 0.6050(4) 1.4057(5) 0.0429(12) Uani 1 1 d . . .
O2W O 0.7818(5) 0.6299(4) 0.6593(4) 0.0365(11) Uani 1 1 d . . .
C2 C 0.1034(7) 0.7583(6) 1.2172(6) 0.0351(16) Uani 1 1 d . . .
H2A H 0.2144 0.7318 1.2065 0.042 Uiso 1 1 calc R . .
H2B H 0.0772 0.8421 1.2376 0.042 Uiso 1 1 calc R . .
S3 S 0.8485(3) 0.0555(2) 0.3754(3) 0.0720(7) Uani 1 1 d . . .
O3 O 0.4259(5) 0.4532(4) 0.6215(4) 0.0315(10) Uani 1 1 d . . .
C3 C 0.1148(7) 0.6006(6) 1.0514(6) 0.0323(15) Uani 1 1 d . . .
H3A H 0.0520 0.5554 1.1330 0.039 Uiso 1 1 calc R . .
H3B H 0.0774 0.5907 0.9841 0.039 Uiso 1 1 calc R . .
O4 O 0.5679(5) 0.4315(4) 0.7449(4) 0.0393(11) Uani 1 1 d . . .
C4 C 0.2861(7) 0.5404(6) 1.0198(7) 0.0358(15) Uani 1 1 d . . .
H4A H 0.3243 0.5468 1.0879 0.043 Uiso 1 1 calc R . .
H4B H 0.3508 0.5846 0.9383 0.043 Uiso 1 1 calc R . .
O5 O 0.7292(5) 0.2986(4) 0.4852(4) 0.0340(10) Uani 1 1 d . . .
C5 C 0.2939(7) 0.3980(6) 0.8471(6) 0.0307(14) Uani 1 1 d . . .
H5A H 0.2649 0.3218 0.8389 0.037 Uiso 1 1 calc R . .
H5B H 0.2081 0.4638 0.8414 0.037 Uiso 1 1 calc R . .
O6 O 0.9131(5) 0.4055(4) 0.3367(4) 0.0318(10) Uani 1 1 d . . .
C6 C 0.4389(7) 0.4279(5) 0.7327(6) 0.0252(13) Uani 1 1 d . . .
O7 O 0.5852(8) 0.8425(6) 0.7180(7) 0.086(2) Uani 1 1 d . . .
C7 C 0.8455(7) 0.3076(6) 0.3820(6) 0.0312(15) Uani 1 1 d . . .
C8 C 0.9159(10) 0.2001(6) 0.3027(8) 0.054(2) Uani 1 1 d . . .
H8A H 1.0300 0.1885 0.2813 0.065 Uiso 1 1 calc R . .
H8B H 0.8951 0.2256 0.2212 0.065 Uiso 1 1 calc R . .
C9 C 0.9135(9) 0.0144(9) 0.5177(9) 0.075(3) Uani 1 1 d . . .
H9A H 0.8768 0.0832 0.5665 0.090 Uiso 1 1 calc R . .
H9B H 0.8650 -0.0572 0.5742 0.090 Uiso 1 1 calc R . .
C10 C 0.4907(10) 0.8795(7) 0.8194(10) 0.059(2) Uani 1 1 d . . .
H10A H 0.4649 0.8214 0.8954 0.071 Uiso 1 1 calc R . .
C11 C 0.4540(14) 1.0885(9) 0.7107(11) 0.106(4) Uani 1 1 d . . .
H11A H 0.5251 1.0518 0.6366 0.159 Uiso 1 1 calc R . .
H11B H 0.5001 1.1536 0.7219 0.159 Uiso 1 1 calc R . .
H11C H 0.3554 1.1226 0.6970 0.159 Uiso 1 1 calc R . .
C12 C 0.3184(11) 1.0324(8) 0.9488(10) 0.082(3) Uani 1 1 d . . .
H12A H 0.3109 0.9625 1.0180 0.123 Uiso 1 1 calc R . .
H12B H 0.2154 1.0625 0.9423 0.123 Uiso 1 1 calc R . .
H12C H 0.3581 1.0974 0.9670 0.123 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
Eu1 O2 2.357(4) 2_667 ?
Eu1 O3 2.406(4) 2_666 ?
Eu1 O1 2.432(4) 1_654 ?
Eu1 O1W 2.438(4) . ?
Eu1 O2W 2.449(4) . ?
Eu1 O4 2.472(4) . ?
Eu1 O6 2.514(4) . ?
Eu1 O5 2.530(4) . ?
Eu1 O3 2.735(4) . ?
Eu1 C7 2.878(6) . ?
Eu1 C6 2.987(6) . ?
Eu1 C1 3.195(6) 1_654 ?
S1 C2 1.791(7) . ?
S1 C3 1.798(6) . ?
O1 C1 1.257(7) . ?
O1 Eu1 2.432(4) 1_456 ?
C1 O2 1.243(7) . ?
C1 C2 1.512(8) . ?
C1 Eu1 3.195(6) 1_456 ?
N1 C10 1.300(9) . ?
N1 C11 1.449(10) . ?
N1 C12 1.453(11) . ?
S2 C5 1.787(6) . ?
S2 C4 1.799(7) . ?
O2 Eu1 2.357(4) 2_667 ?
S3 C8 1.753(7) . ?
S3 C9 1.836(9) . ?
O3 C6 1.258(7) . ?
O3 Eu1 2.406(4) 2_666 ?
C3 C4 1.519(8) . ?
O4 C6 1.249(6) . ?
O5 C7 1.248(8) . ?
C5 C6 1.497(8) . ?
O6 C7 1.273(7) . ?
O7 C10 1.242(10) . ?
C7 C8 1.538(9) . ?
C9 C9 1.470(15) 2_756 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Eu1 O3 148.29(16) 2_667 2_666 ?
O2 Eu1 O1 103.94(15) 2_667 1_654 ?
O3 Eu1 O1 80.30(13) 2_666 1_654 ?
O2 Eu1 O1W 139.02(16) 2_667 . ?
O3 Eu1 O1W 72.68(14) 2_666 . ?
O1 Eu1 O1W 77.56(15) 1_654 . ?
O2 Eu1 O2W 71.27(15) 2_667 . ?
O3 Eu1 O2W 139.88(14) 2_666 . ?
O1 Eu1 O2W 82.40(15) 1_654 . ?
O1W Eu1 O2W 68.35(14) . . ?
O2 Eu1 O4 79.44(15) 2_667 . ?
O3 Eu1 O4 110.03(13) 2_666 . ?
O1 Eu1 O4 155.09(16) 1_654 . ?
O1W Eu1 O4 83.93(16) . . ?
O2W Eu1 O4 75.30(15) . . ?
O2 Eu1 O6 73.32(15) 2_667 . ?
O3 Eu1 O6 78.11(14) 2_666 . ?
O1 Eu1 O6 73.37(14) 1_654 . ?
O1W Eu1 O6 141.61(15) . . ?
O2W Eu1 O6 130.17(13) . . ?
O4 Eu1 O6 130.11(14) . . ?
O2 Eu1 O5 75.55(15) 2_667 . ?
O3 Eu1 O5 76.14(14) 2_666 . ?
O1 Eu1 O5 123.44(15) 1_654 . ?
O1W Eu1 O5 138.30(13) . . ?
O2W Eu1 O5 142.24(14) . . ?
O4 Eu1 O5 81.44(15) . . ?
O6 Eu1 O5 51.87(13) . . ?
O2 Eu1 O3 120.32(14) 2_667 . ?
O3 Eu1 O3 61.03(15) 2_666 . ?
O1 Eu1 O3 135.65(12) 1_654 . ?
O1W Eu1 O3 71.14(14) . . ?
O2W Eu1 O3 112.82(13) . . ?
O4 Eu1 O3 49.01(12) . . ?
O6 Eu1 O3 115.00(13) . . ?
O5 Eu1 O3 69.79(13) . . ?
O2 Eu1 C7 72.75(16) 2_667 . ?
O3 Eu1 C7 75.54(15) 2_666 . ?
O1 Eu1 C7 98.71(17) 1_654 . ?
O1W Eu1 C7 148.19(15) . . ?
O2W Eu1 C7 143.12(15) . . ?
O4 Eu1 C7 105.76(17) . . ?
O6 Eu1 C7 26.21(15) . . ?
O5 Eu1 C7 25.66(15) . . ?
O3 Eu1 C7 92.17(16) . . ?
O2 Eu1 C6 100.59(16) 2_667 . ?
O3 Eu1 C6 85.87(15) 2_666 . ?
O1 Eu1 C6 152.06(15) 1_654 . ?
O1W Eu1 C6 75.18(15) . . ?
O2W Eu1 C6 93.09(15) . . ?
O4 Eu1 C6 24.17(14) . . ?
O6 Eu1 C6 127.28(14) . . ?
O5 Eu1 C6 75.63(15) . . ?
O3 Eu1 C6 24.91(13) . . ?
C7 Eu1 C6 101.18(17) . . ?
O2 Eu1 C1 83.33(15) 2_667 1_654 ?
O3 Eu1 C1 98.59(14) 2_666 1_654 ?
O1 Eu1 C1 20.66(13) 1_654 1_654 ?
O1W Eu1 C1 92.10(15) . 1_654 ?
O2W Eu1 C1 74.03(15) . 1_654 ?
O4 Eu1 C1 148.29(14) . 1_654 ?
O6 Eu1 C1 68.02(14) . 1_654 ?
O5 Eu1 C1 119.62(14) . 1_654 ?
O3 Eu1 C1 156.31(13) . 1_654 ?
C7 Eu1 C1 94.11(17) . 1_654 ?
C6 Eu1 C1 164.70(15) . 1_654 ?
C2 S1 C3 101.8(3) . . ?
C1 O1 Eu1 116.3(4) . 1_456 ?
O2 C1 O1 122.6(6) . . ?
O2 C1 C2 117.8(5) . . ?
O1 C1 C2 119.6(5) . . ?
O2 C1 Eu1 79.8(4) . 1_456 ?
O1 C1 Eu1 43.0(3) . 1_456 ?
C2 C1 Eu1 161.7(4) . 1_456 ?
C10 N1 C11 120.8(8) . . ?
C10 N1 C12 121.8(8) . . ?
C11 N1 C12 117.4(7) . . ?
C5 S2 C4 99.2(3) . . ?
C1 O2 Eu1 160.4(4) . 2_667 ?
C1 C2 S1 115.4(4) . . ?
C8 S3 C9 102.3(4) . . ?
C6 O3 Eu1 151.9(4) . 2_666 ?
C6 O3 Eu1 88.9(3) . . ?
Eu1 O3 Eu1 118.97(15) 2_666 . ?
C4 C3 S1 116.2(4) . . ?
C6 O4 Eu1 101.7(4) . . ?
C3 C4 S2 111.4(4) . . ?
C7 O5 Eu1 93.0(4) . . ?
C6 C5 S2 117.4(4) . . ?
C7 O6 Eu1 93.1(4) . . ?
O4 C6 O3 120.1(5) . . ?
O4 C6 C5 122.5(5) . . ?
O3 C6 C5 117.3(5) . . ?
O4 C6 Eu1 54.1(3) . . ?
O3 C6 Eu1 66.2(3) . . ?
C5 C6 Eu1 172.5(4) . . ?
O5 C7 O6 122.1(6) . . ?
O5 C7 C8 121.7(6) . . ?
O6 C7 C8 116.2(6) . . ?
O5 C7 Eu1 61.4(3) . . ?
O6 C7 Eu1 60.7(3) . . ?
C8 C7 Eu1 176.9(5) . . ?
C7 C8 S3 117.3(6) . . ?
C9 C9 S3 112.9(9) 2_756 . ?
O7 C10 N1 124.3(9) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.356
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.147
_database_code_depnum_ccdc_archive 'CCDC 982406'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H23 Gd N O9 S3'
_chemical_formula_weight         578.74

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'
N N 0.0061 0.0033 '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                   9.1742(5)
_cell_length_b                   11.1153(5)
_cell_length_c                   11.1714(5)
_cell_angle_alpha                77.009(4)
_cell_angle_beta                 68.082(5)
_cell_angle_gamma                78.222(4)
_cell_volume                     1020.66(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    288(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572
_exptl_absorpt_coefficient_mu    3.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4116
_exptl_absorpt_correction_T_max  0.5331
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_diffrn_ambient_temperature      288(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7935
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4006
_reflns_number_gt                3710
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0519P)²+0.5492P] 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         4006
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0793
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.725401(19) 0.515980(15) 0.020279(16) 0.02387(8) Uani 1 1 d . . .
N1 N 0.4258(6) 0.9937(4) 0.3257(5) 0.0530(11) Uani 1 1 d . . .
C1 C 0.0060(4) 0.6728(3) 0.8333(4) 0.0258(8) Uani 1 1 d . . .
S2 S 0.8478(2) 0.05570(13) -0.12389(19) 0.0671(4) Uani 1 1 d . . .
C2 C 0.1035(5) 0.7575(4) 0.7188(4) 0.0346(9) Uani 1 1 d . . .
H2A H 0.2146 0.7307 0.7076 0.042 Uiso 1 1 calc R . .
H2B H 0.0775 0.8412 0.7395 0.042 Uiso 1 1 calc R . .
C3 C 0.1144(5) 0.5995(4) 0.5532(4) 0.0332(9) Uani 1 1 d . . .
H3A H 0.0527 0.5543 0.6356 0.040 Uiso 1 1 calc R . .
H3B H 0.0767 0.5887 0.4865 0.040 Uiso 1 1 calc R . .
S3 S 0.30642(13) 0.37908(10) 0.50674(10) 0.0356(2) Uani 1 1 d . . .
O6 O 0.9123(3) 0.4051(2) -0.1623(3) 0.0308(6) Uani 1 1 d . . .
S4 S 0.07667(14) 0.76291(10) 0.56563(11) 0.0396(2) Uani 1 1 d . . .
O5 O 0.7294(3) 0.2985(3) -0.0158(3) 0.0346(6) Uani 1 1 d . . .
C4 C 0.2867(5) 0.5413(4) 0.5206(4) 0.0354(9) Uani 1 1 d . . .
H4A H 0.3251 0.5477 0.5886 0.042 Uiso 1 1 calc R . .
H4B H 0.3506 0.5860 0.4387 0.042 Uiso 1 1 calc R . .
O4 O 0.5677(3) 0.4319(3) 0.2445(3) 0.0383(7) Uani 1 1 d . . .
C5 C 0.2932(5) 0.3974(4) 0.3474(4) 0.0285(8) Uani 1 1 d . . .
H5A H 0.2654 0.3207 0.3393 0.034 Uiso 1 1 calc R . .
H5B H 0.2068 0.4626 0.3418 0.034 Uiso 1 1 calc R . .
O1 O -0.1365(3) 0.6725(3) 0.8516(3) 0.0343(6) Uani 1 1 d . . .
C6 C 0.4389(4) 0.4283(3) 0.2327(4) 0.0238(7) Uani 1 1 d . . .
C7 C 0.9128(7) 0.0153(6) 0.0182(7) 0.0674(16) Uani 1 1 d . . .
H7A H 0.8773 0.0847 0.0661 0.081 Uiso 1 1 calc R . .
H7B H 0.8634 -0.0557 0.0758 0.081 Uiso 1 1 calc R . .
O2W O 0.7800(4) 0.6273(3) 0.1588(3) 0.0399(7) Uani 1 1 d . . .
O2 O 0.0751(4) 0.6052(3) 0.9074(3) 0.0427(7) Uani 1 1 d . . .
C8 C 0.9151(8) 0.2013(4) -0.1969(6) 0.0554(14) Uani 1 1 d . . .
H8A H 1.0293 0.1896 -0.2188 0.067 Uiso 1 1 calc R . .
H8B H 0.8940 0.2272 -0.2784 0.067 Uiso 1 1 calc R . .
O1W O 0.5394(4) 0.7014(3) 0.0615(4) 0.0436(8) Uani 1 1 d . . .
C9 C 0.8458(5) 0.3074(4) -0.1181(4) 0.0295(8) Uani 1 1 d . . .
C10 C 0.4922(7) 0.8794(5) 0.3192(7) 0.0598(15) Uani 1 1 d . . .
H10A H 0.4683 0.8213 0.3957 0.072 Uiso 1 1 calc R . .
C11 C 0.4510(11) 1.0886(6) 0.2109(7) 0.097(3) Uani 1 1 d . . .
H11A H 0.5206 1.0526 0.1355 0.146 Uiso 1 1 calc R . .
H11B H 0.4979 1.1535 0.2212 0.146 Uiso 1 1 calc R . .
H11C H 0.3513 1.1227 0.1994 0.146 Uiso 1 1 calc R . .
C12 C 0.3193(8) 1.0320(6) 0.4480(7) 0.0763(19) Uani 1 1 d . . .
H12A H 0.2939 0.9596 0.5136 0.114 Uiso 1 1 calc R . .
H12B H 0.2238 1.0783 0.4362 0.114 Uiso 1 1 calc R . .
H12C H 0.3695 1.0833 0.4754 0.114 Uiso 1 1 calc R . .
O7 O 0.5855(6) 0.8430(4) 0.2172(5) 0.0818(16) Uani 1 1 d . . .
O3 O 0.4250(3) 0.4532(3) 0.1214(3) 0.0314(6) Uani 1 1 d . . .
H1WA H 0.464(7) 0.712(5) 0.039(5) 0.047(15) Uiso 1 1 d . . .
H2WA H 0.860(7) 0.620(5) 0.165(5) 0.041(15) Uiso 1 1 d . . .
H2WB H 0.728(6) 0.683(5) 0.193(5) 0.040(14) Uiso 1 1 d . . .
H1WB H 0.547(6) 0.748(5) 0.091(5) 0.031(14) Uiso 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
Gd1 O2 2.329(3) 2_666 ?
Gd1 O3 2.392(3) 2_665 ?
Gd1 O1W 2.403(3) . ?
Gd1 O1 2.414(3) 1_654 ?
Gd1 O2W 2.422(3) . ?
Gd1 O4 2.457(3) . ?
Gd1 O6 2.505(3) . ?
Gd1 O5 2.530(3) . ?
Gd1 O3 2.732(3) . ?
Gd1 C9 2.877(4) . ?
Gd1 C6 2.973(4) . ?
N1 C10 1.297(6) . ?
N1 C11 1.443(8) . ?
N1 C12 1.448(8) . ?
C1 O1 1.246(5) . ?
C1 O2 1.253(5) . ?
C1 C2 1.507(5) . ?
S2 C8 1.762(6) . ?
S2 C7 1.832(6) . ?
C2 S4 1.804(4) . ?
C3 C4 1.520(6) . ?
C3 S4 1.805(4) . ?
S3 C5 1.792(4) . ?
S3 C4 1.811(4) . ?
O6 C9 1.265(5) . ?
O5 C9 1.240(5) . ?
O4 C6 1.246(4) . ?
C5 C6 1.502(5) . ?
O1 Gd1 2.414(3) 1_456 ?
C6 O3 1.260(4) . ?
C7 C7 1.482(11) 2_755 ?
O2 Gd1 2.329(3) 2_666 ?
C8 C9 1.520(6) . ?
C10 O7 1.238(8) . ?
O3 Gd1 2.392(3) 2_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Gd1 O3 147.79(10) 2_666 2_665 ?
O2 Gd1 O1W 139.46(12) 2_666 . ?
O3 Gd1 O1W 72.75(11) 2_665 . ?
O2 Gd1 O1 102.99(11) 2_666 1_654 ?
O3 Gd1 O1 81.18(9) 2_665 1_654 ?
O1W Gd1 O1 77.99(12) . 1_654 ?
O2 Gd1 O2W 71.52(12) 2_666 . ?
O3 Gd1 O2W 140.10(11) 2_665 . ?
O1W Gd1 O2W 68.52(12) . . ?
O1 Gd1 O2W 81.84(11) 1_654 . ?
O2 Gd1 O4 79.63(11) 2_666 . ?
O3 Gd1 O4 110.28(9) 2_665 . ?
O1W Gd1 O4 83.84(12) . . ?
O1 Gd1 O4 154.60(11) 1_654 . ?
O2W Gd1 O4 75.01(11) . . ?
O2 Gd1 O6 72.67(10) 2_666 . ?
O3 Gd1 O6 78.20(9) 2_665 . ?
O1W Gd1 O6 141.84(11) . . ?
O1 Gd1 O6 73.53(10) 1_654 . ?
O2W Gd1 O6 130.01(10) . . ?
O4 Gd1 O6 130.06(10) . . ?
O2 Gd1 O5 75.22(11) 2_666 . ?
O3 Gd1 O5 76.04(9) 2_665 . ?
O1W Gd1 O5 138.40(11) . . ?
O1 Gd1 O5 123.41(10) 1_654 . ?
O2W Gd1 O5 142.20(11) . . ?
O4 Gd1 O5 81.87(10) . . ?
O6 Gd1 O5 51.51(9) . . ?
O2 Gd1 O3 120.42(11) 2_666 . ?
O3 Gd1 O3 61.08(11) 2_665 . ?
O1W Gd1 O3 71.09(11) . . ?
O1 Gd1 O3 136.51(9) 1_654 . ?
O2W Gd1 O3 112.85(10) . . ?
O4 Gd1 O3 49.21(8) . . ?
O6 Gd1 O3 115.01(9) . . ?
O5 Gd1 O3 70.00(9) . . ?
O2 Gd1 C9 72.18(11) 2_666 . ?
O3 Gd1 C9 75.62(10) 2_665 . ?
O1W Gd1 C9 148.33(12) . . ?
O1 Gd1 C9 98.78(11) 1_654 . ?
O2W Gd1 C9 142.82(11) . . ?
O4 Gd1 C9 105.95(11) . . ?
O6 Gd1 C9 26.03(10) . . ?
O5 Gd1 C9 25.48(11) . . ?
O3 Gd1 C9 92.31(10) . . ?
O2 Gd1 C6 100.73(11) 2_666 . ?
O3 Gd1 C6 86.06(10) 2_665 . ?
O1W Gd1 C6 75.08(11) . . ?
O1 Gd1 C6 152.59(9) 1_654 . ?
O2W Gd1 C6 92.92(11) . . ?
O4 Gd1 C6 24.23(9) . . ?
O6 Gd1 C6 127.32(9) . . ?
O5 Gd1 C6 76.00(9) . . ?
O3 Gd1 C6 25.05(9) . . ?
C9 Gd1 C6 101.39(11) . . ?
C10 N1 C11 121.7(6) . . ?
C10 N1 C12 121.8(5) . . ?
C11 N1 C12 116.5(5) . . ?
O1 C1 O2 122.9(4) . . ?
O1 C1 C2 120.4(3) . . ?
O2 C1 C2 116.7(4) . . ?
C8 S2 C7 101.9(3) . . ?
C1 C2 S4 115.2(3) . . ?
C4 C3 S4 115.5(3) . . ?
C5 S3 C4 99.58(18) . . ?
C9 O6 Gd1 93.6(2) . . ?
C2 S4 C3 101.10(19) . . ?
C9 O5 Gd1 93.1(2) . . ?
C3 C4 S3 110.4(3) . . ?
C6 O4 Gd1 101.8(2) . . ?
C6 C5 S3 116.7(3) . . ?
C1 O1 Gd1 118.1(2) . 1_456 ?
O4 C6 O3 120.4(4) . . ?
O4 C6 C5 122.9(3) . . ?
O3 C6 C5 116.7(3) . . ?
O4 C6 Gd1 54.0(2) . . ?
O3 C6 Gd1 66.7(2) . . ?
C5 C6 Gd1 173.0(3) . . ?
C7 C7 S2 112.7(6) 2_755 . ?
C1 O2 Gd1 160.8(3) . 2_666 ?
C9 C8 S2 117.5(4) . . ?
O5 C9 O6 121.7(4) . . ?
O5 C9 C8 121.5(4) . . ?
O6 C9 C8 116.7(4) . . ?
O5 C9 Gd1 61.4(2) . . ?
O6 C9 Gd1 60.3(2) . . ?
C8 C9 Gd1 177.0(3) . . ?
O7 C10 N1 123.9(6) . . ?
C6 O3 Gd1 152.5(3) . 2_665 ?
C6 O3 Gd1 88.2(2) . . ?
Gd1 O3 Gd1 118.92(11) 2_665 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.267
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.122
_database_code_depnum_ccdc_archive 'CCDC 982407'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H18 La O9 S3'
_chemical_formula_weight         505.32

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'
La La -0.2871 2.4523 '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                   8.2735(4)
_cell_length_b                   8.6746(5)
_cell_length_c                   13.5650(7)
_cell_angle_alpha                103.465(5)
_cell_angle_beta                 95.601(4)
_cell_angle_gamma                117.312(5)
_cell_volume                     817.36(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    3860
_cell_measurement_theta_min      2.8461
_cell_measurement_theta_max      26.3147

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             498
_exptl_absorpt_coefficient_mu    3.035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5700
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3204
_reflns_number_gt                2965
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0290P)²+1.3561P] 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         3204
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.972
_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
La1 La -1.04258(3) -1.27795(3) -0.497727(16) 0.01558(9) Uani 1 1 d . . .
S1 S -1.2169(3) -1.5969(2) -0.15337(11) 0.0688(6) Uani 1 1 d . . .
O1 O -1.2643(4) -1.5172(4) -0.4246(2) 0.0253(7) Uani 1 1 d . . .
O1W O -1.3518(5) -1.2655(5) -0.5006(3) 0.0270(7) Uani 1 1 d . . .
H1 H -1.456(9) -1.346(8) -0.524(5) 0.049(19) Uiso 1 1 d . . .
H2 H -1.354(9) -1.201(9) -0.454(5) 0.05(2) Uiso 1 1 d . . .
C1 C -1.2300(6) -1.5798(5) -0.3551(3) 0.0229(9) Uani 1 1 d . . .
S2 S -1.1576(4) -1.1352(2) 0.09755(11) 0.0848(7) Uani 1 1 d . . .
O2 O -1.1604(4) -1.6829(4) -0.3642(2) 0.0287(7) Uani 1 1 d . . .
O2W O -0.6996(5) -1.0248(5) -0.4254(3) 0.0355(8) Uani 1 1 d . . .
H3 H -0.670(8) -0.936(8) -0.435(4) 0.041(17) Uiso 1 1 d . . .
H4 H -0.593(9) -1.030(8) -0.405(5) 0.057(18) Uiso 1 1 d . . .
C2 C -1.2801(8) -1.5199(7) -0.2541(4) 0.0380(12) Uani 1 1 d . . .
H2A H -1.4140 -1.5657 -0.2679 0.046 Uiso 1 1 calc R . .
H2B H -1.2178 -1.3875 -0.2295 0.046 Uiso 1 1 calc R . .
S3 S -0.48379(18) -1.17854(17) -0.14107(9) 0.0335(3) Uani 1 1 d . . .
O3 O -0.9926(5) -0.8843(4) 0.3063(2) 0.0292(7) Uani 1 1 d . . .
O3W O -1.3793(5) -1.0276(6) -0.3403(3) 0.0354(8) Uiso 1 1 d . . .
H6 H -1.311(10) -0.928(10) -0.332(5) 0.07(2) Uiso 1 1 d . . .
H5 H -1.360(9) -1.033(8) -0.285(5) 0.07(2) Uiso 1 1 d . . .
C3 C -1.2669(10) -1.4696(8) -0.0449(4) 0.0546(16) Uani 1 1 d . . .
H3A H -1.3829 -1.4722 -0.0685 0.066 Uiso 1 1 calc R . .
H3B H -1.2817 -1.5261 0.0100 0.066 Uiso 1 1 calc R . .
O4 O -1.0168(4) -1.0743(4) 0.3940(2) 0.0241(6) Uani 1 1 d . . .
C4 C -1.1146(10) -1.2816(8) -0.0044(4) 0.0631(18) Uani 1 1 d . . .
H4A H -1.0931 -1.2307 -0.0615 0.076 Uiso 1 1 calc R . .
H4B H -1.0015 -1.2806 0.0234 0.076 Uiso 1 1 calc R . .
O5 O -0.8682(4) -1.3807(4) -0.3960(2) 0.0224(6) Uani 1 1 d . . .
C5 C -1.1117(8) -1.1981(6) 0.2083(3) 0.0354(12) Uani 1 1 d . . .
H5A H -1.2266 -1.2983 0.2128 0.042 Uiso 1 1 calc R . .
H5B H -1.0224 -1.2405 0.1998 0.042 Uiso 1 1 calc R . .
O6 O -0.7055(4) -1.4907(4) -0.3314(2) 0.0304(7) Uani 1 1 d . . .
C6 C -1.0352(6) -1.0412(5) 0.3077(3) 0.0197(8) Uani 1 1 d . . .
C7 C -0.7583(6) -1.3764(5) -0.3218(3) 0.0188(8) Uani 1 1 d . . .
C8 C -0.7046(7) -1.2323(7) -0.2180(3) 0.0315(11) Uani 1 1 d . . .
H8A H -0.8012 -1.2764 -0.1801 0.038 Uiso 1 1 calc R . .
H8B H -0.6949 -1.1226 -0.2298 0.038 Uiso 1 1 calc R . .
C9 C -0.4393(7) -0.9796(6) -0.0383(3) 0.0311(10) Uani 1 1 d . . .
H9A H -0.3092 -0.9165 -0.0007 0.037 Uiso 1 1 calc R . .
H9B H -0.4581 -0.8974 -0.0696 0.037 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
La1 O5 2.479(3) . ?
La1 O4 2.500(3) 1_554 ?
La1 O1 2.545(3) . ?
La1 O2W 2.563(4) . ?
La1 O3 2.566(3) 2_335 ?
La1 O1W 2.606(3) . ?
La1 O6 2.607(3) 2_324 ?
La1 O5 2.681(3) 2_324 ?
La1 O2 2.700(3) 2_324 ?
La1 O4 2.836(3) 2_335 ?
La1 C7 2.993(4) 2_324 ?
La1 C6 3.073(4) 2_335 ?
S1 C2 1.787(5) . ?
S1 C3 1.828(6) . ?
O1 C1 1.263(5) . ?
C1 O2 1.257(5) . ?
C1 C2 1.515(6) . ?
S2 C5 1.777(5) . ?
S2 C4 1.829(7) . ?
O2 La1 2.700(3) 2_324 ?
S3 C9 1.804(4) . ?
S3 C8 1.806(4) . ?
O3 C6 1.245(5) . ?
O3 La1 2.566(3) 2_335 ?
C3 C4 1.453(8) . ?
O4 C6 1.279(5) . ?
O4 La1 2.500(3) 1_556 ?
O4 La1 2.836(3) 2_335 ?
O5 C7 1.271(5) . ?
O5 La1 2.681(3) 2_324 ?
C5 C6 1.503(6) . ?
O6 C7 1.240(5) . ?
O6 La1 2.607(3) 2_324 ?
C6 La1 3.073(4) 2_335 ?
C7 C8 1.514(6) . ?
C7 La1 2.993(4) 2_324 ?
C9 C9 1.505(9) 2_435 ?

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
O5 La1 O4 144.92(9) . 1_554 ?
O5 La1 O1 69.83(9) . . ?
O4 La1 O1 145.24(9) 1_554 . ?
O5 La1 O2W 69.98(11) . . ?
O4 La1 O2W 78.65(11) 1_554 . ?
O1 La1 O2W 132.07(11) . . ?
O5 La1 O3 75.27(9) . 2_335 ?
O4 La1 O3 110.43(9) 1_554 2_335 ?
O1 La1 O3 72.65(10) . 2_335 ?
O2W La1 O3 72.81(11) . 2_335 ?
O5 La1 O1W 136.06(10) . . ?
O4 La1 O1W 77.11(10) 1_554 . ?
O1 La1 O1W 69.88(10) . . ?
O2W La1 O1W 130.88(12) . . ?
O3 La1 O1W 76.70(11) 2_335 . ?
O5 La1 O6 119.36(9) . 2_324 ?
O4 La1 O6 78.35(9) 1_554 2_324 ?
O1 La1 O6 80.03(10) . 2_324 ?
O2W La1 O6 143.89(11) . 2_324 ?
O3 La1 O6 141.97(10) 2_335 2_324 ?
O1W La1 O6 69.24(11) . 2_324 ?
O5 La1 O5 70.68(10) . 2_324 ?
O4 La1 O5 115.43(9) 1_554 2_324 ?
O1 La1 O5 66.90(9) . 2_324 ?
O2W La1 O5 120.90(11) . 2_324 ?
O3 La1 O5 133.81(9) 2_335 2_324 ?
O1W La1 O5 108.06(11) . 2_324 ?
O6 La1 O5 49.07(9) 2_324 2_324 ?
O5 La1 O2 83.04(9) . 2_324 ?
O4 La1 O2 71.71(9) 1_554 2_324 ?
O1 La1 O2 128.17(9) . 2_324 ?
O2W La1 O2 70.37(11) . 2_324 ?
O3 La1 O2 141.83(11) 2_335 2_324 ?
O1W La1 O2 137.15(11) . 2_324 ?
O6 La1 O2 76.16(10) 2_324 2_324 ?
O5 La1 O2 62.63(9) 2_324 2_324 ?
O5 La1 O4 113.90(9) . 2_335 ?
O4 La1 O4 62.77(10) 1_554 2_335 ?
O1 La1 O4 111.36(9) . 2_335 ?
O2W La1 O4 64.26(10) . 2_335 ?
O3 La1 O4 47.67(8) 2_335 2_335 ?
O1W La1 O4 66.69(11) . 2_335 ?
O6 La1 O4 125.95(8) 2_324 2_335 ?
O5 La1 O4 174.57(8) 2_324 2_335 ?
O2 La1 O4 119.96(9) 2_324 2_335 ?
O5 La1 C7 95.80(10) . 2_324 ?
O4 La1 C7 94.80(10) 1_554 2_324 ?
O1 La1 C7 75.12(10) . 2_324 ?
O2W La1 C7 133.96(12) . 2_324 ?
O3 La1 C7 147.69(11) 2_335 2_324 ?
O1W La1 C7 90.24(12) . 2_324 ?
O6 La1 C7 24.36(9) 2_324 2_324 ?
O5 La1 C7 25.12(9) 2_324 2_324 ?
O2 La1 C7 64.42(10) 2_324 2_324 ?
O4 La1 C7 150.15(9) 2_335 2_324 ?
O5 La1 C6 92.68(10) . 2_335 ?
O4 La1 C6 87.22(10) 1_554 2_335 ?
O1 La1 C6 93.09(10) . 2_335 ?
O2W La1 C6 63.97(12) . 2_335 ?
O3 La1 C6 23.36(9) 2_335 2_335 ?
O1W La1 C6 72.75(12) . 2_335 ?
O6 La1 C6 141.43(10) 2_324 2_335 ?
O5 La1 C6 157.17(9) 2_324 2_335 ?
O2 La1 C6 132.61(10) 2_324 2_335 ?
O4 La1 C6 24.59(9) 2_335 2_335 ?
C7 La1 C6 162.01(11) 2_324 2_335 ?
C2 S1 C3 99.2(3) . . ?
C1 O1 La1 130.3(3) . . ?
O2 C1 O1 125.6(4) . . ?
O2 C1 C2 120.3(4) . . ?
O1 C1 C2 114.1(4) . . ?
C5 S2 C4 101.9(3) . . ?
C1 O2 La1 126.2(3) . 2_324 ?
C1 C2 S1 113.7(3) . . ?
C9 S3 C8 99.7(2) . . ?
C6 O3 La1 101.8(2) . 2_335 ?
C4 C3 S1 109.8(5) . . ?
C6 O4 La1 153.9(3) . 1_556 ?
C6 O4 La1 88.1(2) . 2_335 ?
La1 O4 La1 117.23(10) 1_556 2_335 ?
C3 C4 S2 113.9(5) . . ?
C7 O5 La1 159.4(3) . . ?
C7 O5 La1 91.3(2) . 2_324 ?
La1 O5 La1 109.32(10) . 2_324 ?
C6 C5 S2 111.9(3) . . ?
C7 O6 La1 95.5(2) . 2_324 ?
O3 C6 O4 121.0(4) . . ?
O3 C6 C5 121.2(4) . . ?
O4 C6 C5 117.9(4) . . ?
O3 C6 La1 54.8(2) . 2_335 ?
O4 C6 La1 67.3(2) . 2_335 ?
C5 C6 La1 167.8(3) . 2_335 ?
O6 C7 O5 122.1(4) . . ?
O6 C7 C8 121.1(4) . . ?
O5 C7 C8 116.7(4) . . ?
O6 C7 La1 60.1(2) . 2_324 ?
O5 C7 La1 63.6(2) . 2_324 ?
C8 C7 La1 163.4(3) . 2_324 ?
C7 C8 S3 110.7(3) . . ?
C9 C9 S3 114.4(4) 2_435 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.343
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.124
_database_code_depnum_ccdc_archive 'CCDC 982408'
