# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_ce-bttc
#TrackingRef 'ce-bttc.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 Ce N3 O9 S3'
_chemical_formula_weight         812.87

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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

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

_cell_length_a                   23.293(6)
_cell_length_b                   16.237(4)
_cell_length_c                   8.172(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.277(4)
_cell_angle_gamma                90.00
_cell_volume                     3089.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    103.1500
_cell_measurement_reflns_used    5320
_cell_measurement_theta_min      3.0589
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1636
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7228
_exptl_absorpt_correction_T_max  0.7228
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'RIGAKU Saturn CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            10352
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5121
_reflns_number_gt                5019
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RIGAKU CrystalClear'
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0829P)^2^+11.5438P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_number_reflns         5121
_refine_ls_number_parameters     367
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1495
_refine_ls_wR_factor_gt          0.1410
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.177
_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
C1 C 0.2928(4) 0.0690(6) 0.9826(12) 0.0146(19) Uani 1 1 d . . .
C2 C 0.2425(4) 0.0432(6) 1.0588(11) 0.0144(19) Uani 1 1 d . . .
H1 H 0.2162 0.0831 1.0974 0.017 Uiso 1 1 calc R . .
C3 C 0.2306(4) -0.0407(6) 1.0788(11) 0.0126(18) Uani 1 1 d . . .
C4 C 0.2686(4) -0.0980(6) 1.0176(12) 0.0145(19) Uani 1 1 d . . .
H2 H 0.2598 -0.1549 1.0275 0.017 Uiso 1 1 calc R . .
C5 C 0.3190(4) -0.0752(6) 0.9422(12) 0.0139(19) Uani 1 1 d . . .
C6 C 0.3309(4) 0.0091(6) 0.9267(13) 0.015(2) Uani 1 1 d . . .
H3 H 0.3655 0.0259 0.8771 0.018 Uiso 1 1 calc R . .
C7 C 0.3065(4) 0.1577(6) 0.9664(12) 0.0153(19) Uani 1 1 d . . .
S1 S 0.35913(10) 0.18886(14) 0.8338(3) 0.0167(5) Uani 1 1 d . . .
C8 C 0.3528(4) 0.2885(6) 0.8983(12) 0.0136(19) Uani 1 1 d . . .
C9 C 0.3114(4) 0.2974(6) 1.0113(12) 0.019(2) Uani 1 1 d . . .
H4 H 0.3014 0.3486 1.0593 0.023 Uiso 1 1 calc R . .
C10 C 0.2849(4) 0.2220(6) 1.0493(12) 0.017(2) Uani 1 1 d . . .
H5 H 0.2549 0.2169 1.1255 0.020 Uiso 1 1 calc R . .
C11 C 0.3903(4) 0.3542(6) 0.8264(13) 0.017(2) Uani 1 1 d . . .
O1 O 0.3891(3) 0.4255(4) 0.8896(8) 0.0153(14) Uani 1 1 d . . .
O2 O 0.4202(3) 0.3384(4) 0.7042(8) 0.0156(14) Uani 1 1 d . . .
Ce1 Ce 0.43102(2) 0.48345(2) 0.60112(3) 0.01154(15) Uani 1 1 d . . .
C12 C 0.1792(4) -0.0665(5) 1.1652(11) 0.0136(19) Uani 1 1 d . . .
S2 S 0.12223(11) -0.00177(15) 1.1969(3) 0.0153(5) Uani 1 1 d . . .
C13 C 0.0868(4) -0.0737(6) 1.3131(11) 0.0137(19) Uani 1 1 d . . .
C14 C 0.1181(4) -0.1466(6) 1.3236(12) 0.018(2) Uani 1 1 d . . .
H6 H 0.1060 -0.1938 1.3822 0.021 Uiso 1 1 calc R . .
C15 C 0.1700(4) -0.1425(6) 1.2374(13) 0.021(2) Uani 1 1 d . . .
H7 H 0.1959 -0.1874 1.2298 0.025 Uiso 1 1 calc R . .
C16 C 0.0328(4) -0.0552(5) 1.3902(12) 0.0119(18) Uani 1 1 d . . .
O3 O 0.0155(2) -0.0997(4) 1.5046(8) 0.0128(13) Uani 1 1 d . . .
O4 O 0.0032(3) 0.0085(4) 1.3418(9) 0.0145(15) Uani 1 1 d . . .
C17 C 0.3592(4) -0.1363(6) 0.8729(12) 0.015(2) Uani 1 1 d . . .
S3 S 0.35383(10) -0.23913(14) 0.9197(3) 0.0152(5) Uani 1 1 d . . .
C18 C 0.4087(4) -0.2629(6) 0.7953(13) 0.020(2) Uani 1 1 d . . .
C19 C 0.4313(4) -0.1948(6) 0.7223(12) 0.018(2) Uani 1 1 d . . .
H8 H 0.4624 -0.1964 0.6492 0.021 Uiso 1 1 calc R . .
C20 C 0.4031(4) -0.1223(6) 0.7676(12) 0.0153(19) Uani 1 1 d . . .
H9 H 0.4133 -0.0692 0.7293 0.018 Uiso 1 1 calc R . .
C21 C 0.4243(4) -0.3494(5) 0.7589(11) 0.0129(19) Uani 1 1 d . . .
O5 O 0.4604(3) -0.3656(4) 0.6506(8) 0.0181(14) Uani 1 1 d . . .
O6 O 0.3991(3) -0.4082(4) 0.8361(8) 0.0170(14) Uani 1 1 d . . .
O7 O 0.3242(3) 0.4685(5) 0.6059(9) 0.0228(16) Uani 1 1 d . . .
C22 C 0.2882(5) 0.4835(6) 0.7165(14) 0.022(2) Uani 1 1 d . . .
H10 H 0.2939 0.5305 0.7840 0.026 Uiso 1 1 calc R . .
N1 N 0.2439(4) 0.4368(6) 0.7405(11) 0.026(2) Uani 1 1 d . . .
C23 C 0.2007(6) 0.4601(11) 0.8637(17) 0.049(4) Uani 1 1 d . . .
H11 H 0.2129 0.5109 0.9192 0.074 Uiso 1 1 calc R . .
H12 H 0.1974 0.4158 0.9443 0.074 Uiso 1 1 calc R . .
H13 H 0.1634 0.4690 0.8087 0.074 Uiso 1 1 calc R . .
C24 C 0.2367(5) 0.3590(7) 0.6526(14) 0.031(3) Uani 1 1 d . . .
H14 H 0.2609 0.3591 0.5559 0.046 Uiso 1 1 calc R . .
H15 H 0.1964 0.3525 0.6181 0.046 Uiso 1 1 calc R . .
H16 H 0.2480 0.3133 0.7246 0.046 Uiso 1 1 calc R . .
O8 O 0.1133(13) 0.3870(19) 0.431(3) 0.199(11) Uiso 1 1 d . . .
C25 C 0.0837(7) 0.3283(10) 0.463(2) 0.052(4) Uiso 1 1 d . . .
N2 N 0.0999(4) 0.2557(6) 0.3818(12) 0.029(2) Uiso 1 1 d . . .
C26 C 0.0615(6) 0.1846(9) 0.3994(17) 0.043(3) Uiso 1 1 d . . .
C27 C 0.1509(7) 0.2512(10) 0.2851(19) 0.055(4) Uiso 1 1 d . . .
O9 O 0.0960(9) 0.6593(13) 0.408(2) 0.129(7) Uiso 1 1 d . . .
C28 C 0.0497(7) 0.6732(11) 0.478(2) 0.054(4) Uiso 1 1 d . . .
N3 N 0.0261(4) 0.6105(6) 0.5744(11) 0.027(2) Uiso 1 1 d . . .
C29 C -0.0236(8) 0.6189(11) 0.666(2) 0.064(4) Uiso 1 1 d . . .
C30 C 0.0528(12) 0.5237(15) 0.577(3) 0.096(8) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.015(4) 0.012(4) 0.017(5) -0.003(4) 0.000(4) 0.001(4)
C2 0.015(5) 0.017(5) 0.011(5) 0.001(4) 0.000(4) -0.001(4)
C3 0.017(4) 0.013(4) 0.008(4) 0.001(4) -0.001(4) 0.002(4)
C4 0.009(4) 0.016(5) 0.018(5) 0.004(4) 0.000(4) 0.000(4)
C5 0.012(4) 0.013(5) 0.016(5) 0.000(4) 0.000(4) 0.000(4)
C6 0.017(5) 0.015(5) 0.013(6) -0.003(4) 0.000(4) -0.001(4)
C7 0.018(5) 0.011(5) 0.017(5) -0.003(4) -0.001(4) 0.002(4)
S1 0.0227(12) 0.0100(11) 0.0178(12) 0.0003(9) 0.0087(9) -0.0014(9)
C8 0.020(5) 0.008(4) 0.012(5) 0.005(3) -0.008(4) -0.005(4)
C9 0.023(5) 0.018(5) 0.017(5) -0.004(4) 0.001(4) 0.005(4)
C10 0.013(4) 0.013(4) 0.024(5) -0.001(4) 0.009(4) -0.003(4)
C11 0.007(4) 0.019(5) 0.023(5) 0.006(4) -0.008(4) 0.003(4)
O1 0.020(3) 0.011(3) 0.015(3) -0.005(3) -0.004(3) -0.005(3)
O2 0.019(3) 0.011(3) 0.016(4) 0.006(3) 0.007(3) 0.002(3)
Ce1 0.0121(2) 0.0088(2) 0.0139(3) 0.0003(2) 0.00421(16) 0.0005(2)
C12 0.017(5) 0.007(4) 0.017(5) 0.001(4) -0.002(4) -0.002(4)
S2 0.0125(11) 0.0135(10) 0.0202(14) 0.0043(10) 0.0046(10) 0.0022(9)
C13 0.014(5) 0.011(4) 0.016(5) 0.001(4) 0.004(4) 0.003(4)
C14 0.021(5) 0.018(5) 0.015(5) 0.006(4) 0.013(4) 0.002(4)
C15 0.018(5) 0.013(5) 0.032(6) 0.002(4) 0.012(4) 0.005(4)
C16 0.015(4) 0.007(4) 0.013(4) -0.003(4) 0.004(4) -0.007(4)
O3 0.007(3) 0.011(3) 0.020(3) -0.003(3) 0.008(3) 0.002(2)
O4 0.010(3) 0.012(3) 0.021(4) -0.006(3) -0.005(3) 0.002(3)
C17 0.016(5) 0.007(4) 0.020(5) 0.007(4) -0.004(4) -0.003(4)
S3 0.0171(11) 0.0103(10) 0.0186(12) -0.0003(9) 0.0079(9) -0.0006(9)
C18 0.015(4) 0.024(5) 0.023(6) -0.013(4) 0.003(4) -0.001(4)
C19 0.018(5) 0.017(5) 0.019(5) -0.001(4) 0.008(4) 0.004(4)
C20 0.016(5) 0.009(4) 0.022(5) 0.000(4) 0.012(4) 0.001(4)
C21 0.016(4) 0.009(4) 0.014(5) -0.003(4) -0.001(4) 0.002(3)
O5 0.017(3) 0.019(3) 0.019(4) -0.002(3) 0.007(3) 0.000(3)
O6 0.015(3) 0.019(4) 0.017(4) 0.005(3) 0.002(3) 0.000(3)
O7 0.014(4) 0.038(4) 0.017(4) 0.007(3) 0.004(3) 0.000(3)
C22 0.022(6) 0.023(6) 0.021(6) 0.003(4) -0.001(5) 0.006(4)
N1 0.019(4) 0.036(5) 0.023(5) 0.000(4) 0.000(4) -0.004(4)
C23 0.026(7) 0.089(11) 0.034(8) -0.006(8) 0.018(6) -0.002(7)
C24 0.027(6) 0.032(6) 0.034(7) -0.001(5) 0.009(5) -0.012(5)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.400(14) . ?
C1 C2 1.403(13) . ?
C1 C7 1.481(13) . ?
C2 C3 1.400(13) . ?
C3 C4 1.385(13) . ?
C3 C12 1.464(13) . ?
C4 C5 1.389(13) . ?
C5 C6 1.402(13) . ?
C5 C17 1.484(13) . ?
C7 C10 1.348(13) . ?
C7 S1 1.730(10) . ?
S1 C8 1.709(10) . ?
C8 C9 1.358(14) . ?
C8 C11 1.507(13) . ?
C9 C10 1.410(13) . ?
C11 O2 1.257(12) . ?
C11 O1 1.269(12) . ?
C11 Ce1 2.962(10) . ?
O1 Ce1 2.460(6) 2_565 ?
O1 Ce1 2.739(7) . ?
O2 Ce1 2.516(6) . ?
Ce1 O1 2.460(6) 2_564 ?
Ce1 O7 2.500(7) . ?
Ce1 O3 2.527(6) 3_554 ?
Ce1 O4 2.562(7) 4_554 ?
Ce1 O5 2.574(7) 1_565 ?
Ce1 O6 2.581(7) 2_554 ?
Ce1 O6 2.719(7) 1_565 ?
Ce1 O4 2.764(8) 3_554 ?
Ce1 C21 3.011(9) 1_565 ?
C12 C15 1.387(13) . ?
C12 S2 1.718(9) . ?
S2 C13 1.726(9) . ?
C13 C14 1.392(13) . ?
C13 C16 1.451(12) . ?
C14 C15 1.414(13) . ?
C16 O3 1.254(11) . ?
C16 O4 1.300(12) . ?
C16 Ce1 3.027(9) 3_446 ?
O3 Ce1 2.527(6) 3_446 ?
O4 Ce1 2.562(7) 4_455 ?
O4 Ce1 2.764(8) 3_446 ?
C17 C20 1.370(13) . ?
C17 S3 1.718(9) . ?
S3 C18 1.696(10) . ?
C18 C19 1.367(14) . ?
C18 C21 1.482(13) . ?
C19 C20 1.401(13) . ?
C21 O5 1.262(11) . ?
C21 O6 1.293(11) . ?
C21 Ce1 3.011(9) 1_545 ?
O5 Ce1 2.574(7) 1_545 ?
O6 Ce1 2.581(7) 2 ?
O6 Ce1 2.719(7) 1_545 ?
O7 C22 1.270(14) . ?
C22 N1 1.299(15) . ?
N1 C24 1.460(15) . ?
N1 C23 1.488(15) . ?
O8 C25 1.21(3) . ?
C25 N2 1.410(19) . ?
N2 C27 1.443(18) . ?
N2 C26 1.471(17) . ?
O9 C28 1.25(2) . ?
C28 N3 1.409(18) . ?
N3 C29 1.40(2) . ?
N3 C30 1.54(3) . ?

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
C6 C1 C2 118.6(9) . . ?
C6 C1 C7 120.5(9) . . ?
C2 C1 C7 120.9(9) . . ?
C3 C2 C1 120.8(9) . . ?
C4 C3 C2 118.8(9) . . ?
C4 C3 C12 121.1(9) . . ?
C2 C3 C12 120.1(8) . . ?
C3 C4 C5 122.3(9) . . ?
C4 C5 C6 118.1(9) . . ?
C4 C5 C17 122.5(9) . . ?
C6 C5 C17 119.4(9) . . ?
C1 C6 C5 121.4(9) . . ?
C10 C7 C1 128.7(9) . . ?
C10 C7 S1 111.4(7) . . ?
C1 C7 S1 119.8(7) . . ?
C8 S1 C7 91.0(5) . . ?
C9 C8 C11 128.1(9) . . ?
C9 C8 S1 112.2(7) . . ?
C11 C8 S1 119.7(8) . . ?
C8 C9 C10 112.2(9) . . ?
C7 C10 C9 113.1(9) . . ?
O2 C11 O1 121.9(9) . . ?
O2 C11 C8 120.1(9) . . ?
O1 C11 C8 118.0(9) . . ?
O2 C11 Ce1 57.3(5) . . ?
O1 C11 Ce1 67.5(5) . . ?
C8 C11 Ce1 160.2(6) . . ?
C11 O1 Ce1 145.3(6) . 2_565 ?
C11 O1 Ce1 87.2(6) . . ?
Ce1 O1 Ce1 104.8(2) 2_565 . ?
C11 O2 Ce1 97.8(6) . . ?
O1 Ce1 O7 71.9(2) 2_564 . ?
O1 Ce1 O2 139.2(2) 2_564 . ?
O7 Ce1 O2 78.3(2) . . ?
O1 Ce1 O3 113.7(2) 2_564 3_554 ?
O7 Ce1 O3 137.3(2) . 3_554 ?
O2 Ce1 O3 71.9(2) . 3_554 ?
O1 Ce1 O4 138.8(2) 2_564 4_554 ?
O7 Ce1 O4 129.0(2) . 4_554 ?
O2 Ce1 O4 81.9(2) . 4_554 ?
O3 Ce1 O4 76.4(2) 3_554 4_554 ?
O1 Ce1 O5 68.8(2) 2_564 1_565 ?
O7 Ce1 O5 110.6(2) . 1_565 ?
O2 Ce1 O5 150.1(2) . 1_565 ?
O3 Ce1 O5 110.5(2) 3_554 1_565 ?
O4 Ce1 O5 70.3(2) 4_554 1_565 ?
O1 Ce1 O6 66.0(2) 2_564 2_554 ?
O7 Ce1 O6 72.5(2) . 2_554 ?
O2 Ce1 O6 79.0(2) . 2_554 ?
O3 Ce1 O6 72.4(2) 3_554 2_554 ?
O4 Ce1 O6 147.1(2) 4_554 2_554 ?
O5 Ce1 O6 130.8(2) 1_565 2_554 ?
O1 Ce1 O6 89.8(2) 2_564 1_565 ?
O7 Ce1 O6 76.4(2) . 1_565 ?
O2 Ce1 O6 109.8(2) . 1_565 ?
O3 Ce1 O6 142.4(2) 3_554 1_565 ?
O4 Ce1 O6 67.0(2) 4_554 1_565 ?
O5 Ce1 O6 49.4(2) 1_565 1_565 ?
O6 Ce1 O6 145.1(3) 2_554 1_565 ?
O1 Ce1 O1 131.9(3) 2_564 . ?
O7 Ce1 O1 65.1(2) . . ?
O2 Ce1 O1 49.4(2) . . ?
O3 Ce1 O1 112.4(2) 3_554 . ?
O4 Ce1 O1 66.2(2) 4_554 . ?
O5 Ce1 O1 106.9(2) 1_565 . ?
O6 Ce1 O1 117.3(2) 2_554 . ?
O6 Ce1 O1 60.42(19) 1_565 . ?
O1 Ce1 O4 67.1(2) 2_564 3_554 ?
O7 Ce1 O4 130.4(2) . 3_554 ?
O2 Ce1 O4 117.5(2) . 3_554 ?
O3 Ce1 O4 49.3(2) 3_554 3_554 ?
O4 Ce1 O4 100.4(2) 4_554 3_554 ?
O5 Ce1 O4 79.4(2) 1_565 3_554 ?
O6 Ce1 O4 66.1(2) 2_554 3_554 ?
O6 Ce1 O4 128.77(19) 1_565 3_554 ?
O1 Ce1 O4 160.9(2) . 3_554 ?
O1 Ce1 C11 137.3(2) 2_564 . ?
O7 Ce1 C11 65.7(2) . . ?
O2 Ce1 C11 24.9(2) . . ?
O3 Ce1 C11 94.5(2) 3_554 . ?
O4 Ce1 C11 76.8(2) 4_554 . ?
O5 Ce1 C11 131.7(2) 1_565 . ?
O6 Ce1 C11 95.5(2) 2_554 . ?
O6 Ce1 C11 85.6(3) 1_565 . ?
O1 Ce1 C11 25.3(2) . . ?
O4 Ce1 C11 142.1(2) 3_554 . ?
O1 Ce1 C21 74.7(2) 2_564 1_565 ?
O7 Ce1 C21 91.1(3) . 1_565 ?
O2 Ce1 C21 134.0(2) . 1_565 ?
O3 Ce1 C21 131.5(2) 3_554 1_565 ?
O4 Ce1 C21 70.4(2) 4_554 1_565 ?
O5 Ce1 C21 24.6(2) 1_565 1_565 ?
O6 Ce1 C21 140.3(2) 2_554 1_565 ?
O6 Ce1 C21 25.4(2) 1_565 1_565 ?
O1 Ce1 C21 85.3(2) . 1_565 ?
O4 Ce1 C21 103.5(2) 3_554 1_565 ?
C11 Ce1 C21 110.6(3) . 1_565 ?
C15 C12 C3 126.6(9) . . ?
C15 C12 S2 110.6(7) . . ?
C3 C12 S2 122.7(7) . . ?
C12 S2 C13 92.8(4) . . ?
C14 C13 C16 127.4(8) . . ?
C14 C13 S2 110.7(6) . . ?
C16 C13 S2 121.9(7) . . ?
C13 C14 C15 112.5(9) . . ?
C12 C15 C14 113.3(9) . . ?
O3 C16 O4 120.6(8) . . ?
O3 C16 C13 120.0(8) . . ?
O4 C16 C13 119.4(8) . . ?
O3 C16 Ce1 55.0(4) . 3_446 ?
O4 C16 Ce1 65.9(5) . 3_446 ?
C13 C16 Ce1 171.0(7) . 3_446 ?
C16 O3 Ce1 101.0(5) . 3_446 ?
C16 O4 Ce1 127.5(6) . 4_455 ?
C16 O4 Ce1 88.7(5) . 3_446 ?
Ce1 O4 Ce1 101.3(2) 4_455 3_446 ?
C20 C17 C5 127.9(8) . . ?
C20 C17 S3 111.1(7) . . ?
C5 C17 S3 121.0(7) . . ?
C18 S3 C17 91.6(5) . . ?
C19 C18 C21 125.5(9) . . ?
C19 C18 S3 112.3(8) . . ?
C21 C18 S3 121.8(8) . . ?
C18 C19 C20 112.2(9) . . ?
C17 C20 C19 112.8(8) . . ?
O5 C21 O6 120.3(8) . . ?
O5 C21 C18 120.6(8) . . ?
O6 C21 C18 119.1(8) . . ?
O5 C21 Ce1 58.0(5) . 1_545 ?
O6 C21 Ce1 64.6(5) . 1_545 ?
C18 C21 Ce1 162.8(7) . 1_545 ?
C21 O5 Ce1 97.5(5) . 1_545 ?
C21 O6 Ce1 129.3(6) . 2 ?
C21 O6 Ce1 90.0(5) . 1_545 ?
Ce1 O6 Ce1 102.0(2) 2 1_545 ?
C22 O7 Ce1 131.7(7) . . ?
O7 C22 N1 122.3(10) . . ?
C22 N1 C24 120.9(9) . . ?
C22 N1 C23 120.3(11) . . ?
C24 N1 C23 118.7(10) . . ?
O8 C25 N2 113(2) . . ?
C25 N2 C27 122.3(12) . . ?
C25 N2 C26 116.1(11) . . ?
C27 N2 C26 121.6(11) . . ?
O9 C28 N3 118.3(17) . . ?
C29 N3 C28 124.6(12) . . ?
C29 N3 C30 114.8(14) . . ?
C28 N3 C30 120.5(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.0(14) . . . . ?
C7 C1 C2 C3 -177.9(8) . . . . ?
C1 C2 C3 C4 -1.8(13) . . . . ?
C1 C2 C3 C12 177.2(9) . . . . ?
C2 C3 C4 C5 2.3(14) . . . . ?
C12 C3 C4 C5 -176.8(9) . . . . ?
C3 C4 C5 C6 -0.8(14) . . . . ?
C3 C4 C5 C17 -178.5(9) . . . . ?
C2 C1 C6 C5 1.4(15) . . . . ?
C7 C1 C6 C5 179.4(9) . . . . ?
C4 C5 C6 C1 -1.1(14) . . . . ?
C17 C5 C6 C1 176.7(9) . . . . ?
C6 C1 C7 C10 -159.8(10) . . . . ?
C2 C1 C7 C10 18.1(16) . . . . ?
C6 C1 C7 S1 16.6(13) . . . . ?
C2 C1 C7 S1 -165.5(7) . . . . ?
C10 C7 S1 C8 2.0(8) . . . . ?
C1 C7 S1 C8 -175.0(8) . . . . ?
C7 S1 C8 C9 -1.8(8) . . . . ?
C7 S1 C8 C11 179.4(7) . . . . ?
C11 C8 C9 C10 179.8(9) . . . . ?
S1 C8 C9 C10 1.2(11) . . . . ?
C1 C7 C10 C9 175.0(9) . . . . ?
S1 C7 C10 C9 -1.7(11) . . . . ?
C8 C9 C10 C7 0.3(13) . . . . ?
C9 C8 C11 O2 -168.6(9) . . . . ?
S1 C8 C11 O2 10.0(12) . . . . ?
C9 C8 C11 O1 9.1(14) . . . . ?
S1 C8 C11 O1 -172.3(7) . . . . ?
C9 C8 C11 Ce1 -92(2) . . . . ?
S1 C8 C11 Ce1 87(2) . . . . ?
O2 C11 O1 Ce1 -93.4(13) . . . 2_565 ?
C8 C11 O1 Ce1 88.9(12) . . . 2_565 ?
Ce1 C11 O1 Ce1 -112.2(10) . . . 2_565 ?
O2 C11 O1 Ce1 18.8(8) . . . . ?
C8 C11 O1 Ce1 -158.8(7) . . . . ?
O1 C11 O2 Ce1 -20.7(9) . . . . ?
C8 C11 O2 Ce1 156.9(7) . . . . ?
C11 O2 Ce1 O1 -100.2(6) . . . 2_564 ?
C11 O2 Ce1 O7 -56.6(5) . . . . ?
C11 O2 Ce1 O3 154.3(6) . . . 3_554 ?
C11 O2 Ce1 O4 76.1(6) . . . 4_554 ?
C11 O2 Ce1 O5 54.4(7) . . . 1_565 ?
C11 O2 Ce1 O6 -130.8(6) . . . 2_554 ?
C11 O2 Ce1 O6 14.1(6) . . . 1_565 ?
C11 O2 Ce1 O1 10.5(5) . . . . ?
C11 O2 Ce1 O4 173.7(5) . . . 3_554 ?
C11 O2 Ce1 C21 23.5(7) . . . 1_565 ?
C11 O1 Ce1 O1 114.4(4) . . . 2_564 ?
Ce1 O1 Ce1 O1 -98.6(4) 2_565 . . 2_564 ?
C11 O1 Ce1 O7 85.5(5) . . . . ?
Ce1 O1 Ce1 O7 -127.5(3) 2_565 . . . ?
C11 O1 Ce1 O2 -10.4(5) . . . . ?
Ce1 O1 Ce1 O2 136.7(4) 2_565 . . . ?
C11 O1 Ce1 O3 -47.8(5) . . . 3_554 ?
Ce1 O1 Ce1 O3 99.2(3) 2_565 . . 3_554 ?
C11 O1 Ce1 O4 -110.4(5) . . . 4_554 ?
Ce1 O1 Ce1 O4 36.6(2) 2_565 . . 4_554 ?
C11 O1 Ce1 O5 -169.2(5) . . . 1_565 ?
Ce1 O1 Ce1 O5 -22.2(3) 2_565 . . 1_565 ?
C11 O1 Ce1 O6 33.2(5) . . . 2_554 ?
Ce1 O1 Ce1 O6 -179.8(2) 2_565 . . 2_554 ?
C11 O1 Ce1 O6 173.5(6) . . . 1_565 ?
Ce1 O1 Ce1 O6 -39.5(2) 2_565 . . 1_565 ?
C11 O1 Ce1 O4 -62.4(8) . . . 3_554 ?
Ce1 O1 Ce1 O4 84.7(6) 2_565 . . 3_554 ?
Ce1 O1 Ce1 C11 147.0(6) 2_565 . . . ?
C11 O1 Ce1 C21 178.9(5) . . . 1_565 ?
Ce1 O1 Ce1 C21 -34.1(2) 2_565 . . 1_565 ?
O2 C11 Ce1 O1 108.3(6) . . . 2_564 ?
O1 C11 Ce1 O1 -90.7(6) . . . 2_564 ?
C8 C11 Ce1 O1 20(2) . . . 2_564 ?
O2 C11 Ce1 O7 116.3(6) . . . . ?
O1 C11 Ce1 O7 -82.7(5) . . . . ?
C8 C11 Ce1 O7 27(2) . . . . ?
O1 C11 Ce1 O2 161.0(9) . . . . ?
C8 C11 Ce1 O2 -89(2) . . . . ?
O2 C11 Ce1 O3 -24.4(5) . . . 3_554 ?
O1 C11 Ce1 O3 136.6(5) . . . 3_554 ?
C8 C11 Ce1 O3 -113(2) . . . 3_554 ?
O2 C11 Ce1 O4 -99.3(5) . . . 4_554 ?
O1 C11 Ce1 O4 61.7(5) . . . 4_554 ?
C8 C11 Ce1 O4 172(2) . . . 4_554 ?
O2 C11 Ce1 O5 -147.1(5) . . . 1_565 ?
O1 C11 Ce1 O5 13.9(6) . . . 1_565 ?
C8 C11 Ce1 O5 124(2) . . . 1_565 ?
O2 C11 Ce1 O6 48.3(6) . . . 2_554 ?
O1 C11 Ce1 O6 -150.7(5) . . . 2_554 ?
C8 C11 Ce1 O6 -41(2) . . . 2_554 ?
O2 C11 Ce1 O6 -166.7(5) . . . 1_565 ?
O1 C11 Ce1 O6 -5.7(5) . . . 1_565 ?
C8 C11 Ce1 O6 104(2) . . . 1_565 ?
O2 C11 Ce1 O1 -161.0(9) . . . . ?
C8 C11 Ce1 O1 110(2) . . . . ?
O2 C11 Ce1 O4 -9.1(7) . . . 3_554 ?
O1 C11 Ce1 O4 151.9(4) . . . 3_554 ?
C8 C11 Ce1 O4 -98(2) . . . 3_554 ?
O2 C11 Ce1 C21 -162.2(5) . . . 1_565 ?
O1 C11 Ce1 C21 -1.1(6) . . . 1_565 ?
C8 C11 Ce1 C21 109(2) . . . 1_565 ?
C4 C3 C12 C15 19.9(15) . . . . ?
C2 C3 C12 C15 -159.1(10) . . . . ?
C4 C3 C12 S2 -162.9(7) . . . . ?
C2 C3 C12 S2 18.0(12) . . . . ?
C15 C12 S2 C13 2.1(8) . . . . ?
C3 C12 S2 C13 -175.5(8) . . . . ?
C12 S2 C13 C14 -1.2(8) . . . . ?
C12 S2 C13 C16 176.9(8) . . . . ?
C16 C13 C14 C15 -178.0(10) . . . . ?
S2 C13 C14 C15 0.0(11) . . . . ?
C3 C12 C15 C14 174.9(9) . . . . ?
S2 C12 C15 C14 -2.5(12) . . . . ?
C13 C14 C15 C12 1.7(14) . . . . ?
C14 C13 C16 O3 15.6(15) . . . . ?
S2 C13 C16 O3 -162.1(7) . . . . ?
C14 C13 C16 O4 -165.8(9) . . . . ?
S2 C13 C16 O4 16.5(13) . . . . ?
C14 C13 C16 Ce1 70(4) . . . 3_446 ?
S2 C13 C16 Ce1 -108(4) . . . 3_446 ?
O4 C16 O3 Ce1 -7.6(9) . . . 3_446 ?
C13 C16 O3 Ce1 171.0(7) . . . 3_446 ?
O3 C16 O4 Ce1 -96.4(10) . . . 4_455 ?
C13 C16 O4 Ce1 84.9(10) . . . 4_455 ?
Ce1 C16 O4 Ce1 -103.3(6) 3_446 . . 4_455 ?
O3 C16 O4 Ce1 6.8(8) . . . 3_446 ?
C13 C16 O4 Ce1 -171.8(8) . . . 3_446 ?
C4 C5 C17 C20 165.1(10) . . . . ?
C6 C5 C17 C20 -12.5(15) . . . . ?
C4 C5 C17 S3 -14.1(13) . . . . ?
C6 C5 C17 S3 168.2(7) . . . . ?
C20 C17 S3 C18 -1.4(8) . . . . ?
C5 C17 S3 C18 178.0(8) . . . . ?
C17 S3 C18 C19 1.0(8) . . . . ?
C17 S3 C18 C21 -172.3(9) . . . . ?
C21 C18 C19 C20 172.7(9) . . . . ?
S3 C18 C19 C20 -0.4(12) . . . . ?
C5 C17 C20 C19 -177.9(9) . . . . ?
S3 C17 C20 C19 1.4(11) . . . . ?
C18 C19 C20 C17 -0.7(13) . . . . ?
C19 C18 C21 O5 -1.3(16) . . . . ?
S3 C18 C21 O5 171.1(7) . . . . ?
C19 C18 C21 O6 -179.2(9) . . . . ?
S3 C18 C21 O6 -6.8(13) . . . . ?
C19 C18 C21 Ce1 -81(2) . . . 1_545 ?
S3 C18 C21 Ce1 91(2) . . . 1_545 ?
O6 C21 O5 Ce1 17.9(9) . . . 1_545 ?
C18 C21 O5 Ce1 -159.9(8) . . . 1_545 ?
O5 C21 O6 Ce1 88.8(10) . . . 2 ?
C18 C21 O6 Ce1 -93.3(10) . . . 2 ?
Ce1 C21 O6 Ce1 105.6(6) 1_545 . . 2 ?
O5 C21 O6 Ce1 -16.8(9) . . . 1_545 ?
C18 C21 O6 Ce1 161.1(8) . . . 1_545 ?
O1 Ce1 O7 C22 -118.0(9) 2_564 . . . ?
O2 Ce1 O7 C22 90.3(9) . . . . ?
O3 Ce1 O7 C22 136.4(8) 3_554 . . . ?
O4 Ce1 O7 C22 20.9(10) 4_554 . . . ?
O5 Ce1 O7 C22 -59.9(9) 1_565 . . . ?
O6 Ce1 O7 C22 172.3(9) 2_554 . . . ?
O6 Ce1 O7 C22 -23.7(9) 1_565 . . . ?
O1 Ce1 O7 C22 39.8(8) . . . . ?
O4 Ce1 O7 C22 -153.4(8) 3_554 . . . ?
C11 Ce1 O7 C22 67.7(9) . . . . ?
C21 Ce1 O7 C22 -44.5(9) 1_565 . . . ?
Ce1 O7 C22 N1 -142.0(9) . . . . ?
O7 C22 N1 C24 6.8(16) . . . . ?
O7 C22 N1 C23 -175.7(11) . . . . ?
O8 C25 N2 C27 7(3) . . . . ?
O8 C25 N2 C26 -172.8(19) . . . . ?
O9 C28 N3 C29 176.2(17) . . . . ?
O9 C28 N3 C30 -8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         2.247
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.286
_database_code_depnum_ccdc_archive 'CCDC 901070'
#######################################################################
#
#                 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_la-bttc

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 La N3 O9 S3'
_chemical_formula_weight         811.66

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

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

_cell_length_a                   23.241(10)
_cell_length_b                   16.264(7)
_cell_length_c                   8.206(4)
_cell_angle_alpha                90.000(6)
_cell_angle_beta                 91.544(6)
_cell_angle_gamma                90.000(6)
_cell_volume                     3100(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    103.1500
_cell_measurement_reflns_used    426
_cell_measurement_theta_min      1.5288
_cell_measurement_theta_max      30.9997
_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    1.640
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7351
_exptl_absorpt_correction_T_max  0.7351
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'RIGAKU Saturn CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            10373
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5193
_reflns_number_gt                5104
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RIGAKU CrystalClear'
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
__computing_structure_solution   'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+8.3022P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(19)
_refine_ls_number_reflns         5193
_refine_ls_number_parameters     372
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.1235
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_restrained_S_all      1.219
_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
C1 C 0.9042(3) 0.5697(5) 0.6149(9) 0.0133(15) Uani 1 1 d . . .
C2 C 0.9541(3) 0.5429(5) 0.5406(10) 0.0151(16) Uani 1 1 d . . .
H1 H 0.9805 0.5827 0.5027 0.018 Uiso 1 1 calc R . .
C3 C 0.9666(3) 0.4594(5) 0.5198(9) 0.0134(15) Uani 1 1 d . . .
C4 C 0.9283(3) 0.4019(4) 0.5814(9) 0.0121(15) Uani 1 1 d . . .
H2 H 0.9368 0.3450 0.5713 0.014 Uiso 1 1 calc R . .
C5 C 0.8778(3) 0.4256(4) 0.6575(9) 0.0126(15) Uani 1 1 d . . .
C6 C 0.8658(3) 0.5093(5) 0.6729(10) 0.0117(16) Uani 1 1 d . . .
H3 H 0.8313 0.5261 0.7229 0.014 Uiso 1 1 calc R . .
C7 C 0.8902(3) 0.6576(5) 0.6328(9) 0.0115(15) Uani 1 1 d . . .
S1 S 0.83809(8) 0.68873(11) 0.7641(2) 0.0136(4) Uani 1 1 d . . .
C8 C 0.8435(3) 0.7889(5) 0.7000(9) 0.0112(15) Uani 1 1 d . . .
C9 C 0.8851(3) 0.7973(5) 0.5853(9) 0.0131(15) Uani 1 1 d . . .
H4 H 0.8946 0.8483 0.5361 0.016 Uiso 1 1 calc R . .
C10 C 0.9123(3) 0.7226(5) 0.5483(10) 0.0158(16) Uani 1 1 d . . .
H5 H 0.9426 0.7177 0.4733 0.019 Uiso 1 1 calc R . .
C11 C 0.8066(3) 0.8529(5) 0.7710(8) 0.0108(15) Uani 1 1 d . . .
O1 O 0.8078(2) 0.9245(3) 0.7097(6) 0.0129(11) Uani 1 1 d . . .
O2 O 0.7765(2) 0.8358(3) 0.8905(6) 0.0168(12) Uani 1 1 d . . .
C12 C 1.0171(3) 0.4318(5) 0.4317(9) 0.0110(15) Uani 1 1 d . . .
S2 S 1.07405(9) 0.49772(12) 0.4001(3) 0.0129(4) Uani 1 1 d . . .
C13 C 1.1088(3) 0.4255(4) 0.2833(9) 0.0129(15) Uani 1 1 d . . .
C14 C 1.0776(3) 0.3537(5) 0.2741(10) 0.0138(15) Uani 1 1 d . . .
H6 H 1.0892 0.3064 0.2154 0.017 Uiso 1 1 calc R . .
C15 C 1.0256(3) 0.3586(5) 0.3635(10) 0.0165(16) Uani 1 1 d . . .
H7 H 0.9996 0.3139 0.3733 0.020 Uiso 1 1 calc R . .
C16 C 1.1640(3) 0.4437(4) 0.2052(9) 0.0083(14) Uani 1 1 d . . .
O3 O 1.1805(2) 0.3987(3) 0.0939(6) 0.0107(10) Uani 1 1 d . . .
O4 O 1.1921(2) 0.5075(3) 0.2525(7) 0.0120(11) Uani 1 1 d . . .
C17 C 0.8379(3) 0.3647(5) 0.7251(9) 0.0136(16) Uani 1 1 d . . .
S3 S 0.84272(8) 0.26136(11) 0.6787(2) 0.0123(4) Uani 1 1 d . . .
C18 C 0.7870(3) 0.2372(4) 0.8060(9) 0.0132(15) Uani 1 1 d . . .
C19 C 0.7655(3) 0.3059(5) 0.8762(10) 0.0164(16) Uani 1 1 d . . .
H8 H 0.7344 0.3051 0.9491 0.020 Uiso 1 1 calc R . .
C20 C 0.7937(3) 0.3782(5) 0.8304(9) 0.0135(15) Uani 1 1 d . . .
H9 H 0.7834 0.4312 0.8683 0.016 Uiso 1 1 calc R . .
C21 C 0.7721(3) 0.1507(4) 0.8417(9) 0.0103(15) Uani 1 1 d . . .
O5 O 0.7363(2) 0.1348(3) 0.9468(6) 0.0130(11) Uani 1 1 d . . .
O6 O 0.7977(2) 0.0935(3) 0.7637(6) 0.0125(11) Uani 1 1 d . . .
La1 La 0.765392(17) 0.98339(2) 0.99655(2) 0.00855(13) Uani 1 1 d . . .
O7 O 0.8736(2) 0.9701(4) 0.9925(7) 0.0210(13) Uani 1 1 d . . .
C22 C 0.9093(3) 0.9835(5) 0.8850(10) 0.0137(17) Uani 1 1 d . . .
H10 H 0.9038 1.0309 0.8186 0.016 Uiso 1 1 calc R . .
N1 N 0.9536(3) 0.9368(5) 0.8574(9) 0.0245(16) Uani 1 1 d . . .
C23 C 0.9955(4) 0.9553(9) 0.7355(13) 0.044(3) Uani 1 1 d . . .
H11 H 1.0329 0.9663 0.7892 0.066 Uiso 1 1 calc R . .
H12 H 0.9831 1.0038 0.6732 0.066 Uiso 1 1 calc R . .
H13 H 0.9990 0.9083 0.6617 0.066 Uiso 1 1 calc R . .
C24 C 0.9616(5) 0.8589(6) 0.9440(12) 0.034(2) Uani 1 1 d . . .
H14 H 0.9331 0.8544 1.0293 0.051 Uiso 1 1 calc R . .
H15 H 1.0004 0.8570 0.9935 0.051 Uiso 1 1 calc R . .
H16 H 0.9567 0.8132 0.8671 0.051 Uiso 1 1 calc R . .
O8 O 0.5232(11) 0.6864(17) 0.820(3) 0.211(10) Uiso 1 1 d . . .
C25 C 0.5486(5) 0.7535(8) 0.8092(15) 0.046(3) Uiso 1 1 d . . .
H17 H 0.5366 0.8038 0.8565 0.055 Uiso 1 1 calc R . .
N2 N 0.5969(3) 0.7431(5) 0.7180(9) 0.0249(16) Uiso 1 1 d . . .
C26 C 0.6338(5) 0.8147(7) 0.6985(14) 0.043(3) Uiso 1 1 d . . .
H18 H 0.6443 0.8197 0.5840 0.064 Uiso 1 1 calc R . .
H19 H 0.6687 0.8083 0.7669 0.064 Uiso 1 1 calc R . .
H20 H 0.6131 0.8643 0.7315 0.064 Uiso 1 1 calc R . .
C27 C 0.6100(5) 0.6696(7) 0.6465(14) 0.043(3) Uiso 1 1 d . . .
H21 H 0.5816 0.6281 0.6767 0.065 Uiso 1 1 calc R . .
H22 H 0.6484 0.6519 0.6839 0.065 Uiso 1 1 calc R . .
H23 H 0.6093 0.6761 0.5277 0.065 Uiso 1 1 calc R . .
O9 O 0.6078(7) 0.3431(11) 0.6936(19) 0.128(5) Uiso 1 1 d . . .
C28 C 0.6476(5) 0.3284(8) 0.6167(15) 0.048(3) Uiso 1 1 d . . .
H24 H 0.6639 0.2748 0.6168 0.057 Uiso 1 1 calc R . .
N3 N 0.6706(3) 0.3898(5) 0.5259(9) 0.0265(16) Uiso 1 1 d . . .
C29 C 0.7204(6) 0.3774(8) 0.4344(15) 0.055(3) Uiso 1 1 d . . .
H25 H 0.7510 0.3544 0.5051 0.082 Uiso 1 1 calc R . .
H26 H 0.7331 0.4300 0.3896 0.082 Uiso 1 1 calc R . .
H27 H 0.7117 0.3390 0.3450 0.082 Uiso 1 1 calc R . .
C30 C 0.6461(8) 0.4710(9) 0.531(2) 0.072(4) Uiso 1 1 d . . .
H28 H 0.6081 0.4707 0.4768 0.108 Uiso 1 1 calc R . .
H29 H 0.6713 0.5097 0.4761 0.108 Uiso 1 1 calc R . .
H30 H 0.6423 0.4879 0.6453 0.108 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.014(4) 0.011(4) 0.016(4) -0.003(3) 0.002(3) -0.001(3)
C2 0.012(4) 0.015(4) 0.019(4) -0.005(3) 0.002(3) -0.001(3)
C3 0.016(4) 0.016(4) 0.007(4) 0.000(3) -0.006(3) -0.004(3)
C4 0.013(4) 0.008(3) 0.015(4) -0.002(3) -0.001(3) 0.002(3)
C5 0.012(4) 0.008(4) 0.017(4) -0.001(3) -0.007(3) 0.002(3)
C6 0.014(4) 0.012(4) 0.010(4) 0.000(3) 0.005(3) 0.004(3)
C7 0.008(3) 0.016(4) 0.010(4) -0.001(3) 0.007(3) -0.001(3)
S1 0.0196(10) 0.0084(8) 0.0131(9) 0.0006(7) 0.0058(7) 0.0020(7)
C8 0.011(3) 0.011(3) 0.012(4) 0.000(3) -0.005(3) 0.004(3)
C9 0.014(4) 0.009(4) 0.016(4) 0.002(3) -0.001(3) -0.004(3)
C10 0.014(4) 0.015(4) 0.018(4) 0.000(3) 0.002(3) 0.002(3)
C11 0.011(3) 0.018(4) 0.003(3) -0.001(3) -0.002(3) -0.002(3)
O1 0.021(3) 0.008(3) 0.009(3) 0.004(2) -0.007(2) 0.003(2)
O2 0.026(3) 0.009(3) 0.015(3) -0.002(2) 0.003(2) 0.003(2)
C12 0.009(3) 0.013(4) 0.011(4) 0.000(3) 0.000(3) -0.002(3)
S2 0.0102(9) 0.0121(8) 0.0165(10) -0.0023(8) 0.0043(8) -0.0011(7)
C13 0.016(4) 0.010(4) 0.013(4) -0.001(3) 0.003(3) -0.001(3)
C14 0.009(3) 0.013(4) 0.020(4) -0.002(3) 0.008(3) -0.003(3)
C15 0.016(4) 0.010(4) 0.023(4) 0.002(3) 0.006(3) -0.005(3)
C16 0.002(3) 0.010(3) 0.013(4) 0.004(3) 0.000(3) 0.001(3)
O3 0.006(2) 0.016(3) 0.011(3) -0.002(2) 0.003(2) -0.003(2)
O4 0.011(3) 0.011(2) 0.015(3) 0.002(2) 0.004(2) 0.003(2)
C17 0.012(4) 0.010(4) 0.018(4) -0.006(3) -0.001(3) 0.006(3)
S3 0.0138(9) 0.0092(8) 0.0144(9) -0.0013(7) 0.0052(7) -0.0007(7)
C18 0.014(3) 0.011(4) 0.014(4) 0.003(3) -0.005(3) -0.006(3)
C19 0.016(4) 0.010(4) 0.024(4) -0.002(3) -0.002(3) -0.002(3)
C20 0.017(4) 0.012(3) 0.012(4) 0.000(3) 0.007(3) 0.003(3)
C21 0.004(3) 0.011(4) 0.015(4) 0.000(3) -0.002(3) 0.002(3)
O5 0.015(3) 0.014(3) 0.010(3) -0.001(2) 0.006(2) -0.001(2)
O6 0.009(2) 0.013(3) 0.016(3) -0.002(2) -0.001(2) 0.002(2)
La1 0.00967(19) 0.00735(19) 0.0087(2) -0.00035(19) 0.00179(13) -0.00008(19)
O7 0.011(3) 0.037(3) 0.015(3) -0.006(3) 0.002(2) 0.000(2)
C22 0.009(4) 0.018(4) 0.014(4) -0.005(3) 0.000(3) 0.001(3)
N1 0.024(4) 0.029(4) 0.021(4) 0.002(3) 0.000(3) 0.002(3)
C23 0.027(5) 0.076(8) 0.031(6) -0.001(6) 0.018(5) 0.001(6)
C24 0.048(6) 0.022(5) 0.032(5) -0.003(4) -0.013(5) 0.011(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.394(11) . ?
C1 C6 1.418(11) . ?
C1 C7 1.474(10) . ?
C2 C3 1.400(11) . ?
C3 C4 1.395(11) . ?
C3 C12 1.466(11) . ?
C4 C5 1.398(10) . ?
C5 C6 1.398(10) . ?
C5 C17 1.475(11) . ?
C7 C10 1.372(11) . ?
C7 S1 1.719(7) . ?
S1 C8 1.718(8) . ?
C8 C9 1.375(11) . ?
C8 C11 1.478(10) . ?
C9 C10 1.406(11) . ?
C11 O2 1.252(9) . ?
C11 O1 1.268(9) . ?
C11 La1 2.990(8) . ?
O1 La1 2.487(5) 2_574 ?
O1 La1 2.749(5) . ?
O2 La1 2.569(5) . ?
C12 C15 1.332(11) . ?
C12 S2 1.727(7) . ?
S2 C13 1.729(7) . ?
C13 C14 1.376(10) . ?
C13 C16 1.480(10) . ?
C14 C15 1.433(10) . ?
C16 O3 1.239(9) . ?
C16 O4 1.280(9) . ?
C16 La1 3.020(7) 3_544 ?
O3 La1 2.552(5) 3_544 ?
O4 La1 2.599(6) 4_564 ?
O4 La1 2.768(6) 3_544 ?
C17 C20 1.378(11) . ?
C17 S3 1.728(8) . ?
S3 C18 1.731(8) . ?
C18 C19 1.359(11) . ?
C18 C21 1.480(10) . ?
C19 C20 1.402(11) . ?
C21 O5 1.242(9) . ?
C21 O6 1.285(9) . ?
C21 La1 3.009(7) 1_545 ?
O5 La1 2.582(5) 1_545 ?
O6 La1 2.616(5) 2_564 ?
O6 La1 2.738(5) 1_545 ?
La1 O1 2.487(5) 2_575 ?
La1 O7 2.525(6) . ?
La1 O3 2.552(5) 3_456 ?
La1 O5 2.582(5) 1_565 ?
La1 O4 2.599(6) 4_465 ?
La1 O6 2.616(5) 2_565 ?
La1 O6 2.738(5) 1_565 ?
La1 O4 2.768(6) 3_456 ?
La1 C21 3.009(7) 1_565 ?
O7 C22 1.246(11) . ?
C22 N1 1.305(11) . ?
N1 C23 1.447(12) . ?
N1 C24 1.461(12) . ?
O8 C25 1.25(3) . ?
C25 N2 1.376(14) . ?
N2 C27 1.370(14) . ?
N2 C26 1.458(13) . ?
O9 C28 1.160(18) . ?
C28 N3 1.364(14) . ?
N3 C29 1.411(15) . ?
N3 C30 1.439(16) . ?

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
C2 C1 C6 118.0(7) . . ?
C2 C1 C7 122.3(7) . . ?
C6 C1 C7 119.7(7) . . ?
C1 C2 C3 122.3(7) . . ?
C4 C3 C2 118.0(7) . . ?
C4 C3 C12 120.0(7) . . ?
C2 C3 C12 121.9(7) . . ?
C3 C4 C5 121.9(7) . . ?
C6 C5 C4 118.8(7) . . ?
C6 C5 C17 119.4(7) . . ?
C4 C5 C17 121.8(7) . . ?
C5 C6 C1 121.0(7) . . ?
C10 C7 C1 127.6(7) . . ?
C10 C7 S1 111.7(6) . . ?
C1 C7 S1 120.6(5) . . ?
C8 S1 C7 91.6(4) . . ?
C9 C8 C11 128.8(7) . . ?
C9 C8 S1 111.3(6) . . ?
C11 C8 S1 120.0(6) . . ?
C8 C9 C10 113.0(7) . . ?
C7 C10 C9 112.4(7) . . ?
O2 C11 O1 122.3(7) . . ?
O2 C11 C8 119.6(7) . . ?
O1 C11 C8 118.1(7) . . ?
O2 C11 La1 58.5(4) . . ?
O1 C11 La1 66.8(4) . . ?
C8 C11 La1 160.5(5) . . ?
C11 O1 La1 145.0(5) . 2_574 ?
C11 O1 La1 88.2(4) . . ?
La1 O1 La1 104.33(18) 2_574 . ?
C11 O2 La1 96.9(5) . . ?
C15 C12 C3 127.6(7) . . ?
C15 C12 S2 111.7(6) . . ?
C3 C12 S2 120.7(6) . . ?
C12 S2 C13 91.9(4) . . ?
C14 C13 C16 127.4(7) . . ?
C14 C13 S2 110.8(5) . . ?
C16 C13 S2 121.9(5) . . ?
C13 C14 C15 112.0(7) . . ?
C12 C15 C14 113.6(7) . . ?
O3 C16 O4 122.5(6) . . ?
O3 C16 C13 119.4(6) . . ?
O4 C16 C13 118.1(6) . . ?
O3 C16 La1 56.4(3) . 3_544 ?
O4 C16 La1 66.4(4) . 3_544 ?
C13 C16 La1 170.9(5) . 3_544 ?
C16 O3 La1 99.8(4) . 3_544 ?
C16 O4 La1 126.7(5) . 4_564 ?
C16 O4 La1 88.5(4) . 3_544 ?
La1 O4 La1 100.86(19) 4_564 3_544 ?
C20 C17 C5 128.1(7) . . ?
C20 C17 S3 110.3(6) . . ?
C5 C17 S3 121.6(6) . . ?
C17 S3 C18 91.9(4) . . ?
C19 C18 C21 127.4(7) . . ?
C19 C18 S3 111.1(6) . . ?
C21 C18 S3 121.2(6) . . ?
C18 C19 C20 113.3(7) . . ?
C17 C20 C19 113.4(7) . . ?
O5 C21 O6 121.5(7) . . ?
O5 C21 C18 120.1(7) . . ?
O6 C21 C18 118.5(7) . . ?
O5 C21 La1 58.3(4) . 1_545 ?
O6 C21 La1 65.5(4) . 1_545 ?
C18 C21 La1 163.4(5) . 1_545 ?
C21 O5 La1 97.6(4) . 1_545 ?
C21 O6 La1 129.6(4) . 2_564 ?
C21 O6 La1 89.3(4) . 1_545 ?
La1 O6 La1 101.21(17) 2_564 1_545 ?
O1 La1 O7 71.60(18) 2_575 . ?
O1 La1 O3 113.60(17) 2_575 3_456 ?
O7 La1 O3 137.46(18) . 3_456 ?
O1 La1 O2 139.44(17) 2_575 . ?
O7 La1 O2 78.85(19) . . ?
O3 La1 O2 71.78(17) 3_456 . ?
O1 La1 O5 68.53(17) 2_575 1_565 ?
O7 La1 O5 109.63(18) . 1_565 ?
O3 La1 O5 111.25(16) 3_456 1_565 ?
O2 La1 O5 149.95(17) . 1_565 ?
O1 La1 O4 138.34(16) 2_575 4_465 ?
O7 La1 O4 128.86(18) . 4_465 ?
O3 La1 O4 77.03(16) 3_456 4_465 ?
O2 La1 O4 82.07(17) . 4_465 ?
O5 La1 O4 70.15(16) 1_565 4_465 ?
O1 La1 O6 66.36(17) 2_575 2_565 ?
O7 La1 O6 72.94(18) . 2_565 ?
O3 La1 O6 71.75(16) 3_456 2_565 ?
O2 La1 O6 78.94(17) . 2_565 ?
O5 La1 O6 130.99(16) 1_565 2_565 ?
O4 La1 O6 147.20(16) 4_465 2_565 ?
O1 La1 O6 89.18(16) 2_575 1_565 ?
O7 La1 O6 75.80(18) . 1_565 ?
O3 La1 O6 143.14(15) 3_456 1_565 ?
O2 La1 O6 110.05(16) . 1_565 ?
O5 La1 O6 48.85(15) 1_565 1_565 ?
O4 La1 O6 67.13(16) 4_465 1_565 ?
O6 La1 O6 145.01(19) 2_565 1_565 ?
O1 La1 O1 131.9(2) 2_575 . ?
O7 La1 O1 65.08(17) . . ?
O3 La1 O1 112.22(16) 3_456 . ?
O2 La1 O1 48.89(16) . . ?
O5 La1 O1 107.19(15) 1_565 . ?
O4 La1 O1 66.61(16) 4_465 . ?
O6 La1 O1 116.71(15) 2_565 . ?
O6 La1 O1 61.25(15) 1_565 . ?
O1 La1 O4 67.77(17) 2_575 3_456 ?
O7 La1 O4 130.98(18) . 3_456 ?
O3 La1 O4 48.84(16) 3_456 3_456 ?
O2 La1 O4 117.31(17) . 3_456 ?
O5 La1 O4 79.69(15) 1_565 3_456 ?
O4 La1 O4 99.92(19) 4_465 3_456 ?
O6 La1 O4 66.45(16) 2_565 3_456 ?
O6 La1 O4 128.53(15) 1_565 3_456 ?
O1 La1 O4 160.30(16) . 3_456 ?
O1 La1 C11 137.33(19) 2_575 . ?
O7 La1 C11 66.14(19) . . ?
O3 La1 C11 94.26(19) 3_456 . ?
O2 La1 C11 24.56(19) . . ?
O5 La1 C11 131.72(18) 1_565 . ?
O4 La1 C11 77.17(18) 4_465 . ?
O6 La1 C11 95.17(18) 2_565 . ?
O6 La1 C11 86.19(19) 1_565 . ?
O1 La1 C11 25.08(18) . . ?
O4 La1 C11 141.65(18) 3_456 . ?
O1 La1 C21 74.21(19) 2_575 1_565 ?
O7 La1 C21 90.49(19) . 1_565 ?
O3 La1 C21 132.03(17) 3_456 1_565 ?
O2 La1 C21 134.06(19) . 1_565 ?
O5 La1 C21 24.15(18) 1_565 1_565 ?
O4 La1 C21 70.33(17) 4_465 1_565 ?
O6 La1 C21 140.25(18) 2_565 1_565 ?
O6 La1 C21 25.28(18) 1_565 1_565 ?
O1 La1 C21 85.99(18) . 1_565 ?
O4 La1 C21 103.43(18) 3_456 1_565 ?
C11 La1 C21 111.1(2) . 1_565 ?
C22 O7 La1 132.6(5) . . ?
O7 C22 N1 124.4(8) . . ?
C22 N1 C23 123.2(9) . . ?
C22 N1 C24 120.8(8) . . ?
C23 N1 C24 115.9(9) . . ?
O8 C25 N2 108.9(16) . . ?
C27 N2 C25 122.3(9) . . ?
C27 N2 C26 120.8(9) . . ?
C25 N2 C26 116.9(9) . . ?
O9 C28 N3 118.4(14) . . ?
C28 N3 C29 121.6(9) . . ?
C28 N3 C30 119.6(10) . . ?
C29 N3 C30 118.6(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.0(11) . . . . ?
C7 C1 C2 C3 -178.3(7) . . . . ?
C1 C2 C3 C4 -2.2(11) . . . . ?
C1 C2 C3 C12 175.8(7) . . . . ?
C2 C3 C4 C5 1.9(11) . . . . ?
C12 C3 C4 C5 -176.1(7) . . . . ?
C3 C4 C5 C6 -0.4(11) . . . . ?
C3 C4 C5 C17 -178.9(7) . . . . ?
C4 C5 C6 C1 -0.9(11) . . . . ?
C17 C5 C6 C1 177.6(7) . . . . ?
C2 C1 C6 C5 0.7(11) . . . . ?
C7 C1 C6 C5 180.0(7) . . . . ?
C2 C1 C7 C10 18.7(12) . . . . ?
C6 C1 C7 C10 -160.5(8) . . . . ?
C2 C1 C7 S1 -164.9(6) . . . . ?
C6 C1 C7 S1 15.8(10) . . . . ?
C10 C7 S1 C8 2.4(6) . . . . ?
C1 C7 S1 C8 -174.5(6) . . . . ?
C7 S1 C8 C9 -1.6(6) . . . . ?
C7 S1 C8 C11 179.7(6) . . . . ?
C11 C8 C9 C10 179.1(7) . . . . ?
S1 C8 C9 C10 0.5(8) . . . . ?
C1 C7 C10 C9 174.1(7) . . . . ?
S1 C7 C10 C9 -2.5(9) . . . . ?
C8 C9 C10 C7 1.3(10) . . . . ?
C9 C8 C11 O2 -170.2(7) . . . . ?
S1 C8 C11 O2 8.2(9) . . . . ?
C9 C8 C11 O1 8.2(11) . . . . ?
S1 C8 C11 O1 -173.3(5) . . . . ?
C9 C8 C11 La1 -91.4(17) . . . . ?
S1 C8 C11 La1 87.1(16) . . . . ?
O2 C11 O1 La1 -93.3(10) . . . 2_574 ?
C8 C11 O1 La1 88.3(10) . . . 2_574 ?
La1 C11 O1 La1 -112.7(8) . . . 2_574 ?
O2 C11 O1 La1 19.4(7) . . . . ?
C8 C11 O1 La1 -159.0(6) . . . . ?
O1 C11 O2 La1 -20.9(7) . . . . ?
C8 C11 O2 La1 157.4(6) . . . . ?
C4 C3 C12 C15 18.8(12) . . . . ?
C2 C3 C12 C15 -159.2(8) . . . . ?
C4 C3 C12 S2 -163.4(6) . . . . ?
C2 C3 C12 S2 18.7(9) . . . . ?
C15 C12 S2 C13 2.6(6) . . . . ?
C3 C12 S2 C13 -175.6(6) . . . . ?
C12 S2 C13 C14 -1.3(6) . . . . ?
C12 S2 C13 C16 177.7(6) . . . . ?
C16 C13 C14 C15 -179.2(7) . . . . ?
S2 C13 C14 C15 -0.2(9) . . . . ?
C3 C12 C15 C14 174.8(7) . . . . ?
S2 C12 C15 C14 -3.2(9) . . . . ?
C13 C14 C15 C12 2.2(10) . . . . ?
C14 C13 C16 O3 15.6(11) . . . . ?
S2 C13 C16 O3 -163.3(6) . . . . ?
C14 C13 C16 O4 -166.7(8) . . . . ?
S2 C13 C16 O4 14.4(9) . . . . ?
C14 C13 C16 La1 76(3) . . . 3_544 ?
S2 C13 C16 La1 -103(3) . . . 3_544 ?
O4 C16 O3 La1 -7.0(8) . . . 3_544 ?
C13 C16 O3 La1 170.5(5) . . . 3_544 ?
O3 C16 O4 La1 -96.1(8) . . . 4_564 ?
C13 C16 O4 La1 86.3(7) . . . 4_564 ?
La1 C16 O4 La1 -102.5(4) 3_544 . . 4_564 ?
O3 C16 O4 La1 6.4(7) . . . 3_544 ?
C13 C16 O4 La1 -171.2(6) . . . 3_544 ?
C6 C5 C17 C20 -13.0(12) . . . . ?
C4 C5 C17 C20 165.6(8) . . . . ?
C6 C5 C17 S3 167.9(6) . . . . ?
C4 C5 C17 S3 -13.5(10) . . . . ?
C20 C17 S3 C18 -1.8(6) . . . . ?
C5 C17 S3 C18 177.5(6) . . . . ?
C17 S3 C18 C19 1.4(6) . . . . ?
C17 S3 C18 C21 -172.1(6) . . . . ?
C21 C18 C19 C20 172.3(7) . . . . ?
S3 C18 C19 C20 -0.7(9) . . . . ?
C5 C17 C20 C19 -177.5(7) . . . . ?
S3 C17 C20 C19 1.7(9) . . . . ?
C18 C19 C20 C17 -0.7(10) . . . . ?
C19 C18 C21 O5 -0.2(12) . . . . ?
S3 C18 C21 O5 172.1(5) . . . . ?
C19 C18 C21 O6 -179.1(7) . . . . ?
S3 C18 C21 O6 -6.8(10) . . . . ?
C19 C18 C21 La1 -80(2) . . . 1_545 ?
S3 C18 C21 La1 92.8(19) . . . 1_545 ?
O6 C21 O5 La1 18.1(7) . . . 1_545 ?
C18 C21 O5 La1 -160.8(6) . . . 1_545 ?
O5 C21 O6 La1 87.1(8) . . . 2_564 ?
C18 C21 O6 La1 -94.0(7) . . . 2_564 ?
La1 C21 O6 La1 104.0(5) 1_545 . . 2_564 ?
O5 C21 O6 La1 -16.9(7) . . . 1_545 ?
C18 C21 O6 La1 162.0(6) . . . 1_545 ?
C11 O2 La1 O1 -99.4(5) . . . 2_575 ?
C11 O2 La1 O7 -55.9(4) . . . . ?
C11 O2 La1 O3 155.3(4) . . . 3_456 ?
C11 O2 La1 O5 54.2(6) . . . 1_565 ?
C11 O2 La1 O4 76.4(4) . . . 4_465 ?
C11 O2 La1 O6 -130.4(4) . . . 2_565 ?
C11 O2 La1 O6 14.4(4) . . . 1_565 ?
C11 O2 La1 O1 10.7(4) . . . . ?
C11 O2 La1 O4 173.5(4) . . . 3_456 ?
C11 O2 La1 C21 23.8(5) . . . 1_565 ?
C11 O1 La1 O1 114.4(3) . . . 2_575 ?
La1 O1 La1 O1 -98.7(3) 2_574 . . 2_575 ?
C11 O1 La1 O7 86.6(4) . . . . ?
La1 O1 La1 O7 -126.5(2) 2_574 . . . ?
C11 O1 La1 O3 -46.9(4) . . . 3_456 ?
La1 O1 La1 O3 100.0(2) 2_574 . . 3_456 ?
C11 O1 La1 O2 -10.5(4) . . . . ?
La1 O1 La1 O2 136.5(3) 2_574 . . . ?
C11 O1 La1 O5 -169.3(4) . . . 1_565 ?
La1 O1 La1 O5 -22.4(2) 2_574 . . 1_565 ?
C11 O1 La1 O4 -110.7(4) . . . 4_465 ?
La1 O1 La1 O4 36.20(17) 2_574 . . 4_465 ?
C11 O1 La1 O6 33.2(4) . . . 2_565 ?
La1 O1 La1 O6 -179.94(15) 2_574 . . 2_565 ?
C11 O1 La1 O6 173.5(4) . . . 1_565 ?
La1 O1 La1 O6 -39.58(17) 2_574 . . 1_565 ?
C11 O1 La1 O4 -61.3(6) . . . 3_456 ?
La1 O1 La1 O4 85.6(5) 2_574 . . 3_456 ?
La1 O1 La1 C11 146.9(5) 2_574 . . . ?
C11 O1 La1 C21 179.0(4) . . . 1_565 ?
La1 O1 La1 C21 -34.09(19) 2_574 . . 1_565 ?
O2 C11 La1 O1 108.9(4) . . . 2_575 ?
O1 C11 La1 O1 -90.3(4) . . . 2_575 ?
C8 C11 La1 O1 18.4(17) . . . 2_575 ?
O2 C11 La1 O7 117.4(5) . . . . ?
O1 C11 La1 O7 -81.8(4) . . . . ?
C8 C11 La1 O7 26.9(16) . . . . ?
O2 C11 La1 O3 -23.4(4) . . . 3_456 ?
O1 C11 La1 O3 137.4(4) . . . 3_456 ?
C8 C11 La1 O3 -113.9(16) . . . 3_456 ?
O1 C11 La1 O2 160.8(7) . . . . ?
C8 C11 La1 O2 -90.4(17) . . . . ?
O2 C11 La1 O5 -147.0(4) . . . 1_565 ?
O1 C11 La1 O5 13.8(5) . . . 1_565 ?
C8 C11 La1 O5 122.5(16) . . . 1_565 ?
O2 C11 La1 O4 -99.1(4) . . . 4_465 ?
O1 C11 La1 O4 61.7(4) . . . 4_465 ?
C8 C11 La1 O4 170.5(16) . . . 4_465 ?
O2 C11 La1 O6 48.6(4) . . . 2_565 ?
O1 C11 La1 O6 -150.6(4) . . . 2_565 ?
C8 C11 La1 O6 -41.8(16) . . . 2_565 ?
O2 C11 La1 O6 -166.5(4) . . . 1_565 ?
O1 C11 La1 O6 -5.7(4) . . . 1_565 ?
C8 C11 La1 O6 103.1(16) . . . 1_565 ?
O2 C11 La1 O1 -160.8(7) . . . . ?
C8 C11 La1 O1 108.8(17) . . . . ?
O2 C11 La1 O4 -9.3(6) . . . 3_456 ?
O1 C11 La1 O4 151.5(4) . . . 3_456 ?
C8 C11 La1 O4 -99.7(16) . . . 3_456 ?
O2 C11 La1 C21 -161.9(4) . . . 1_565 ?
O1 C11 La1 C21 -1.1(4) . . . 1_565 ?
C8 C11 La1 C21 107.7(16) . . . 1_565 ?
O1 La1 O7 C22 -119.8(7) 2_575 . . . ?
O3 La1 O7 C22 135.0(6) 3_456 . . . ?
O2 La1 O7 C22 88.3(7) . . . . ?
O5 La1 O7 C22 -61.7(7) 1_565 . . . ?
O4 La1 O7 C22 18.2(8) 4_465 . . . ?
O6 La1 O7 C22 170.0(7) 2_565 . . . ?
O6 La1 O7 C22 -25.9(7) 1_565 . . . ?
O1 La1 O7 C22 38.7(7) . . . . ?
O4 La1 O7 C22 -155.0(6) 3_456 . . . ?
C11 La1 O7 C22 66.2(7) . . . . ?
C21 La1 O7 C22 -46.7(7) 1_565 . . . ?
La1 O7 C22 N1 -139.4(7) . . . . ?
O7 C22 N1 C23 -177.7(9) . . . . ?
O7 C22 N1 C24 5.9(13) . . . . ?
O8 C25 N2 C27 3.4(19) . . . . ?
O8 C25 N2 C26 -177.3(15) . . . . ?
O9 C28 N3 C29 177.5(14) . . . . ?
O9 C28 N3 C30 2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.140
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.271
_database_code_depnum_ccdc_archive 'CCDC 901071'