# 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:
#                         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.
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data_14

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H18 Eu N3 O7 S'
_chemical_formula_weight         704.48

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   16.365(4)
_cell_length_b                   11.123(3)
_cell_length_c                   16.421(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.828(3)
_cell_angle_gamma                90.00
_cell_volume                     2592.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5877
_cell_measurement_theta_min      2.3255
_cell_measurement_theta_max      27.4971

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_absorpt_coefficient_mu    2.555
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8835
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20079
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5886
_reflns_number_gt                4896
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of 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^)+(0.0957P)^2^+11.8940P] 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    CONSTRU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5886
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1572
_refine_ls_wR_factor_gt          0.1341
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_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 0.143650(17) -0.000007(19) 0.058865(17) 0.01402(12) Uani 1 1 d . . .
S1 S 0.64562(10) 0.17170(15) -0.22958(11) 0.0296(3) Uani 1 1 d . . .
O1 O 0.5915(4) 0.1601(6) -0.3297(3) 0.0536(15) Uani 1 1 d . . .
O2 O 0.6836(4) 0.2904(4) -0.1995(5) 0.0534(15) Uani 1 1 d . . .
O3 O 0.7174(3) 0.0768(4) -0.1868(3) 0.0269(9) Uani 1 1 d . . .
O4 O 0.0737(3) 0.1685(3) -0.0462(3) 0.0211(8) Uani 1 1 d . . .
O5 O -0.0830(3) 0.1667(3) -0.1052(3) 0.0230(8) Uani 1 1 d . . .
O6 O 0.1433(3) 0.4159(4) -0.2970(3) 0.0239(8) Uani 1 1 d . . .
O7 O 0.0036(3) 0.4367(3) -0.4213(2) 0.0190(7) Uani 1 1 d . . .
N1 N 0.2495(3) 0.1989(4) 0.1104(3) 0.0223(9) Uani 1 1 d . . .
N2 N 0.2583(3) 0.0314(4) -0.0068(3) 0.0182(9) Uani 1 1 d . . .
N3 N 0.1761(3) -0.1823(4) -0.0207(3) 0.0211(9) Uani 1 1 d . . .
C1 C 0.2420(4) 0.2830(5) 0.1650(4) 0.0296(13) Uani 1 1 d . . .
H1A H 0.2192 0.2589 0.2055 0.036 Uiso 1 1 calc R . .
C2 C 0.2652(4) 0.4018(6) 0.1656(4) 0.0306(13) Uani 1 1 d . . .
H2A H 0.2583 0.4578 0.2054 0.037 Uiso 1 1 calc R . .
C3 C 0.2987(5) 0.4379(6) 0.1075(5) 0.0377(15) Uani 1 1 d . . .
H3A H 0.3156 0.5194 0.1064 0.045 Uiso 1 1 calc R . .
C4 C 0.3070(5) 0.3531(6) 0.0512(5) 0.0361(15) Uani 1 1 d . . .
H4A H 0.3283 0.3763 0.0092 0.043 Uiso 1 1 calc R . .
C5 C 0.2848(4) 0.2352(5) 0.0553(4) 0.0226(11) Uani 1 1 d . . .
C6 C 0.3000(4) 0.1392(5) 0.0007(4) 0.0215(11) Uani 1 1 d . . .
C7 C 0.3602(4) 0.1607(5) -0.0343(4) 0.0284(12) Uani 1 1 d . . .
H7A H 0.3883 0.2377 -0.0264 0.034 Uiso 1 1 calc R . .
C8 C 0.3797(4) 0.0712(5) -0.0805(4) 0.0217(11) Uani 1 1 d . . .
C9 C 0.3389(4) -0.0397(6) -0.0870(4) 0.0236(11) Uani 1 1 d . . .
H9A H 0.3516 -0.1047 -0.1165 0.028 Uiso 1 1 calc R . .
C10 C 0.2790(4) -0.0564(5) -0.0502(4) 0.0187(10) Uani 1 1 d . . .
C11 C 0.2320(4) -0.1740(5) -0.0594(4) 0.0220(11) Uani 1 1 d . . .
C12 C 0.2422(5) -0.2707(6) -0.1075(5) 0.0416(17) Uani 1 1 d . . .
H12A H 0.2829 -0.2639 -0.1330 0.050 Uiso 1 1 calc R . .
C13 C 0.1939(6) -0.3759(6) -0.1182(6) 0.0439(17) Uani 1 1 d . . .
H13A H 0.1989 -0.4411 -0.1528 0.053 Uiso 1 1 calc R . .
C14 C 0.1375(4) -0.3851(5) -0.0772(4) 0.0293(12) Uani 1 1 d . . .
H14A H 0.1041 -0.4570 -0.0818 0.035 Uiso 1 1 calc R . .
C15 C 0.1318(4) -0.2871(5) -0.0300(4) 0.0295(13) Uani 1 1 d . . .
H15A H 0.0935 -0.2937 -0.0018 0.035 Uiso 1 1 calc R . .
C16 C 0.4452(4) 0.0943(5) -0.1174(4) 0.0250(12) Uani 1 1 d . . .
C17 C 0.4768(5) 0.2103(6) -0.1186(5) 0.0393(16) Uani 1 1 d . . .
H17A H 0.4560 0.2747 -0.0954 0.047 Uiso 1 1 calc R . .
C18 C 0.5370(5) 0.2343(6) -0.1521(5) 0.0400(16) Uani 1 1 d . . .
H18A H 0.5577 0.3142 -0.1517 0.048 Uiso 1 1 calc R . .
C19 C 0.5673(4) 0.1413(6) -0.1867(4) 0.0278(12) Uani 1 1 d . . .
C20 C 0.5372(5) 0.0260(6) -0.1867(5) 0.0295(13) Uani 1 1 d . . .
H20A H 0.5581 -0.0379 -0.2103 0.035 Uiso 1 1 calc R . .
C21 C 0.4766(5) 0.0024(5) -0.1526(5) 0.0276(14) Uani 1 1 d . . .
H21A H 0.4562 -0.0777 -0.1532 0.033 Uiso 1 1 calc R . .
C22 C -0.0200(4) 0.3134(5) -0.1607(3) 0.0179(10) Uani 1 1 d . . .
C23 C 0.0326(3) 0.3243(5) -0.2057(3) 0.0173(10) Uani 1 1 d . . .
H23A H 0.0840 0.2716 -0.1902 0.021 Uiso 1 1 calc R . .
C24 C 0.0092(4) 0.4134(5) -0.2740(4) 0.0175(10) Uani 1 1 d . . .
C25 C -0.0580(5) 0.4986(4) -0.2878(5) 0.0221(12) Uani 1 1 d . . .
H25A H -0.0723 0.5606 -0.3327 0.026 Uiso 1 1 calc R . .
C26 C -0.1049(5) 0.4947(5) -0.2366(5) 0.0251(13) Uani 1 1 d . . .
H26A H -0.1473 0.5570 -0.2428 0.030 Uiso 1 1 calc R . .
C27 C -0.0889(4) 0.3988(5) -0.1764(4) 0.0254(12) Uani 1 1 d . . .
H27A H -0.1250 0.3911 -0.1458 0.031 Uiso 1 1 calc R . .
C28 C 0.0551(4) 0.4211(5) -0.3333(4) 0.0176(10) Uani 1 1 d . . .
C29 C -0.0083(4) 0.2074(5) -0.0987(3) 0.0181(10) Uani 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
Eu1 0.01579(17) 0.01442(19) 0.01726(17) 0.00079(8) 0.01231(13) 0.00008(8)
S1 0.0240(7) 0.0393(9) 0.0349(8) 0.0151(7) 0.0218(6) 0.0095(6)
O1 0.038(3) 0.097(5) 0.031(2) 0.023(3) 0.022(2) 0.017(3)
O2 0.061(3) 0.028(2) 0.100(5) 0.011(3) 0.062(3) 0.004(2)
O3 0.0200(18) 0.033(2) 0.031(2) 0.0073(18) 0.0155(16) 0.0050(16)
O4 0.0208(18) 0.0199(19) 0.0242(18) 0.0043(15) 0.0123(15) 0.0007(15)
O5 0.0232(19) 0.0220(19) 0.032(2) 0.0054(16) 0.0202(16) 0.0003(15)
O6 0.0221(18) 0.030(2) 0.0245(19) 0.0037(16) 0.0156(15) 0.0042(16)
O7 0.0230(18) 0.0202(19) 0.0168(17) 0.0006(14) 0.0121(14) 0.0001(15)
N1 0.025(2) 0.024(2) 0.024(2) -0.0024(19) 0.0173(19) -0.0009(18)
N2 0.021(2) 0.017(2) 0.023(2) 0.0021(18) 0.0156(18) -0.0005(18)
N3 0.025(2) 0.018(2) 0.028(2) -0.0007(18) 0.0189(19) -0.0002(18)
C1 0.036(3) 0.030(3) 0.034(3) -0.009(3) 0.026(3) -0.007(3)
C2 0.034(3) 0.032(3) 0.034(3) -0.012(3) 0.022(3) -0.005(3)
C3 0.045(4) 0.022(3) 0.058(4) -0.010(3) 0.035(3) -0.007(3)
C4 0.056(4) 0.026(3) 0.047(4) -0.001(3) 0.041(3) -0.005(3)
C5 0.025(3) 0.023(3) 0.025(3) -0.001(2) 0.016(2) 0.000(2)
C6 0.023(3) 0.024(3) 0.025(3) -0.002(2) 0.017(2) 0.000(2)
C7 0.037(3) 0.021(3) 0.040(3) 0.002(3) 0.029(3) -0.004(2)
C8 0.022(3) 0.026(3) 0.025(3) 0.003(2) 0.018(2) 0.000(2)
C9 0.020(3) 0.028(3) 0.028(3) -0.006(3) 0.016(2) -0.001(2)
C10 0.020(2) 0.021(3) 0.019(2) -0.001(2) 0.0129(19) -0.001(2)
C11 0.022(3) 0.023(3) 0.027(3) -0.007(2) 0.018(2) -0.003(2)
C12 0.053(4) 0.034(4) 0.066(5) -0.019(3) 0.051(4) -0.011(3)
C13 0.062(5) 0.026(3) 0.062(5) -0.020(3) 0.045(4) -0.010(3)
C14 0.038(3) 0.021(3) 0.036(3) -0.004(2) 0.023(3) -0.005(2)
C15 0.035(3) 0.027(3) 0.037(3) -0.005(2) 0.025(3) -0.008(2)
C16 0.019(2) 0.031(3) 0.031(3) 0.003(2) 0.017(2) 0.001(2)
C17 0.043(4) 0.037(4) 0.062(4) -0.001(3) 0.044(4) 0.000(3)
C18 0.046(4) 0.029(3) 0.068(5) 0.005(3) 0.045(4) 0.002(3)
C19 0.019(2) 0.042(4) 0.030(3) 0.009(3) 0.018(2) 0.007(2)
C20 0.031(3) 0.034(3) 0.034(3) -0.008(3) 0.024(3) -0.006(3)
C21 0.026(3) 0.032(4) 0.032(3) -0.007(2) 0.020(3) -0.007(2)
C22 0.022(2) 0.017(2) 0.019(2) 0.0024(19) 0.014(2) -0.0010(19)
C23 0.018(2) 0.019(2) 0.018(2) 0.0010(19) 0.0114(19) 0.0042(19)
C24 0.021(2) 0.017(2) 0.021(2) -0.001(2) 0.015(2) -0.0030(19)
C25 0.028(3) 0.019(3) 0.026(3) 0.0060(19) 0.018(3) 0.0032(19)
C26 0.033(3) 0.023(3) 0.031(3) 0.010(2) 0.024(3) 0.009(2)
C27 0.034(3) 0.026(3) 0.033(3) 0.009(2) 0.029(3) 0.007(2)
C28 0.025(3) 0.014(2) 0.022(2) -0.0002(19) 0.018(2) -0.0002(19)
C29 0.024(2) 0.018(2) 0.018(2) -0.0029(19) 0.015(2) -0.001(2)

_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 O3 2.359(4) 3_655 ?
Eu1 O5 2.398(4) 3 ?
Eu1 O4 2.416(4) . ?
Eu1 O7 2.448(4) 2_544 ?
Eu1 O6 2.549(4) 4_566 ?
Eu1 O7 2.569(4) 4_566 ?
Eu1 N3 2.605(4) . ?
Eu1 N2 2.611(4) . ?
Eu1 N1 2.675(5) . ?
Eu1 C28 2.926(5) 4_566 ?
Eu1 Eu1 4.0989(11) 3 ?
S1 O1 1.434(5) . ?
S1 O2 1.438(5) . ?
S1 O3 1.471(4) . ?
S1 C19 1.774(5) . ?
O3 Eu1 2.359(4) 3_655 ?
O4 C29 1.257(6) . ?
O5 C29 1.258(6) . ?
O5 Eu1 2.398(4) 3 ?
O6 C28 1.259(6) . ?
O6 Eu1 2.549(4) 4_565 ?
O7 C28 1.271(6) . ?
O7 Eu1 2.448(4) 2_554 ?
O7 Eu1 2.569(4) 4_565 ?
N1 C1 1.343(7) . ?
N1 C5 1.354(7) . ?
N2 C10 1.348(7) . ?
N2 C6 1.354(7) . ?
N3 C15 1.340(7) . ?
N3 C11 1.353(6) . ?
C1 C2 1.373(9) . ?
C1 H1A 0.9500 . ?
C2 C3 1.375(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.375(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.371(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.493(7) . ?
C6 C7 1.386(7) . ?
C7 C8 1.382(8) . ?
C7 H7A 0.9500 . ?
C8 C9 1.381(9) . ?
C8 C16 1.494(7) . ?
C9 C10 1.395(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.487(7) . ?
C11 C12 1.392(8) . ?
C12 C13 1.374(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.389(9) . ?
C13 H13A 0.9500 . ?
C14 C15 1.368(8) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C21 1.392(8) . ?
C16 C17 1.393(9) . ?
C17 C18 1.374(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.385(9) . ?
C18 H18A 0.9500 . ?
C19 C20 1.374(9) . ?
C20 C21 1.386(9) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.391(7) . ?
C22 C27 1.396(7) . ?
C22 C29 1.505(7) . ?
C23 C24 1.401(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.382(8) . ?
C24 C28 1.498(6) . ?
C25 C26 1.394(9) . ?
C25 H25A 0.9500 . ?
C26 C27 1.389(7) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 Eu1 2.926(5) 4_565 ?

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 Eu1 O5 78.75(13) 3_655 3 ?
O3 Eu1 O4 145.26(13) 3_655 . ?
O5 Eu1 O4 134.63(12) 3 . ?
O3 Eu1 O7 142.04(14) 3_655 2_544 ?
O5 Eu1 O7 72.42(13) 3 2_544 ?
O4 Eu1 O7 70.41(12) . 2_544 ?
O3 Eu1 O6 75.65(13) 3_655 4_566 ?
O5 Eu1 O6 78.26(13) 3 4_566 ?
O4 Eu1 O6 99.16(13) . 4_566 ?
O7 Eu1 O6 120.47(12) 2_544 4_566 ?
O3 Eu1 O7 120.79(13) 3_655 4_566 ?
O5 Eu1 O7 68.62(12) 3 4_566 ?
O4 Eu1 O7 75.06(12) . 4_566 ?
O7 Eu1 O7 70.45(13) 2_544 4_566 ?
O6 Eu1 O7 50.71(11) 4_566 4_566 ?
O3 Eu1 N3 79.52(14) 3_655 . ?
O5 Eu1 N3 77.11(14) 3 . ?
O4 Eu1 N3 112.85(14) . . ?
O7 Eu1 N3 70.48(13) 2_544 . ?
O6 Eu1 N3 147.84(13) 4_566 . ?
O7 Eu1 N3 133.95(13) 4_566 . ?
O3 Eu1 N2 81.02(14) 3_655 . ?
O5 Eu1 N2 136.90(14) 3 . ?
O4 Eu1 N2 77.52(13) . . ?
O7 Eu1 N2 103.70(13) 2_544 . ?
O6 Eu1 N2 131.97(13) 4_566 . ?
O7 Eu1 N2 152.32(13) 4_566 . ?
N3 Eu1 N2 61.95(14) . . ?
O3 Eu1 N1 80.33(14) 3_655 . ?
O5 Eu1 N1 147.58(14) 3 . ?
O4 Eu1 N1 65.57(13) . . ?
O7 Eu1 N1 135.67(13) 2_544 . ?
O6 Eu1 N1 72.72(13) 4_566 . ?
O7 Eu1 N1 102.22(13) 4_566 . ?
N3 Eu1 N1 122.74(14) . . ?
N2 Eu1 N1 62.25(14) . . ?
O3 Eu1 C28 96.76(14) 3_655 4_566 ?
O5 Eu1 C28 68.42(13) 3 4_566 ?
O4 Eu1 C28 89.88(13) . 4_566 ?
O7 Eu1 C28 95.08(13) 2_544 4_566 ?
O6 Eu1 C28 25.41(13) 4_566 4_566 ?
O7 Eu1 C28 25.72(13) 4_566 4_566 ?
N3 Eu1 C28 145.35(14) . 4_566 ?
N2 Eu1 C28 152.11(14) . 4_566 ?
N1 Eu1 C28 89.91(14) . 4_566 ?
O3 Eu1 Eu1 142.34(10) 3_655 3 ?
O5 Eu1 Eu1 65.87(9) 3 3 ?
O4 Eu1 Eu1 68.79(9) . 3 ?
O7 Eu1 Eu1 36.20(8) 2_544 3 ?
O6 Eu1 Eu1 84.60(8) 4_566 3 ?
O7 Eu1 Eu1 34.24(8) 4_566 3 ?
N3 Eu1 Eu1 103.62(10) . 3 ?
N2 Eu1 Eu1 134.15(10) . 3 ?
N1 Eu1 Eu1 124.04(10) . 3 ?
C28 Eu1 Eu1 59.21(10) 4_566 3 ?
O1 S1 O2 113.1(4) . . ?
O1 S1 O3 112.0(3) . . ?
O2 S1 O3 112.8(3) . . ?
O1 S1 C19 106.3(3) . . ?
O2 S1 C19 108.2(3) . . ?
O3 S1 C19 103.7(3) . . ?
S1 O3 Eu1 150.7(3) . 3_655 ?
C29 O4 Eu1 136.2(3) . . ?
C29 O5 Eu1 142.2(3) . 3 ?
C28 O6 Eu1 94.3(3) . 4_565 ?
C28 O7 Eu1 151.7(3) . 2_554 ?
C28 O7 Eu1 93.0(3) . 4_565 ?
Eu1 O7 Eu1 109.55(13) 2_554 4_565 ?
C1 N1 C5 116.7(5) . . ?
C1 N1 Eu1 121.8(4) . . ?
C5 N1 Eu1 117.4(3) . . ?
C10 N2 C6 116.2(4) . . ?
C10 N2 Eu1 122.9(3) . . ?
C6 N2 Eu1 120.9(3) . . ?
C15 N3 C11 117.3(5) . . ?
C15 N3 Eu1 120.0(4) . . ?
C11 N3 Eu1 122.5(3) . . ?
N1 C1 C2 123.9(5) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C1 C2 C3 118.7(6) . . ?
C1 C2 H2A 120.6 . . ?
C3 C2 H2A 120.6 . . ?
C4 C3 C2 118.2(6) . . ?
C4 C3 H3A 120.9 . . ?
C2 C3 H3A 120.9 . . ?
C5 C4 C3 120.4(6) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
N1 C5 C4 122.0(5) . . ?
N1 C5 C6 116.2(5) . . ?
C4 C5 C6 121.9(5) . . ?
N2 C6 C7 123.0(5) . . ?
N2 C6 C5 117.5(5) . . ?
C7 C6 C5 119.4(5) . . ?
C8 C7 C6 120.6(5) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C9 C8 C7 116.8(5) . . ?
C9 C8 C16 122.7(5) . . ?
C7 C8 C16 120.5(5) . . ?
C8 C9 C10 120.2(5) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
N2 C10 C9 123.2(5) . . ?
N2 C10 C11 116.0(4) . . ?
C9 C10 C11 120.8(5) . . ?
N3 C11 C12 121.0(5) . . ?
N3 C11 C10 116.7(5) . . ?
C12 C11 C10 122.3(5) . . ?
C13 C12 C11 120.4(6) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C14 118.6(6) . . ?
C12 C13 H13A 120.7 . . ?
C14 C13 H13A 120.7 . . ?
C15 C14 C13 117.7(6) . . ?
C15 C14 H14A 121.1 . . ?
C13 C14 H14A 121.1 . . ?
N3 C15 C14 124.9(5) . . ?
N3 C15 H15A 117.6 . . ?
C14 C15 H15A 117.6 . . ?
C21 C16 C17 117.3(5) . . ?
C21 C16 C8 122.0(5) . . ?
C17 C16 C8 120.7(5) . . ?
C18 C17 C16 122.0(6) . . ?
C18 C17 H17A 119.0 . . ?
C16 C17 H17A 119.0 . . ?
C17 C18 C19 119.6(6) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C20 C19 C18 119.7(5) . . ?
C20 C19 S1 120.5(5) . . ?
C18 C19 S1 119.8(5) . . ?
C19 C20 C21 120.4(6) . . ?
C19 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
C20 C21 C16 121.0(5) . . ?
C20 C21 H21A 119.5 . . ?
C16 C21 H21A 119.5 . . ?
C23 C22 C27 119.9(5) . . ?
C23 C22 C29 121.5(5) . . ?
C27 C22 C29 118.5(4) . . ?
C22 C23 C24 119.5(5) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C25 C24 C23 119.6(5) . . ?
C25 C24 C28 118.0(5) . . ?
C23 C24 C28 122.4(5) . . ?
C24 C25 C26 120.8(5) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C27 C26 C25 119.2(5) . . ?
C27 C26 H26A 120.4 . . ?
C25 C26 H26A 120.4 . . ?
C26 C27 C22 120.2(5) . . ?
C26 C27 H27A 119.9 . . ?
C22 C27 H27A 119.9 . . ?
O6 C28 O7 120.0(4) . . ?
O6 C28 C24 121.1(4) . . ?
O7 C28 C24 118.8(4) . . ?
O6 C28 Eu1 60.3(3) . 4_565 ?
O7 C28 Eu1 61.3(2) . 4_565 ?
C24 C28 Eu1 165.8(3) . 4_565 ?
O4 C29 O5 126.5(5) . . ?
O4 C29 C22 117.8(4) . . ?
O5 C29 C22 115.7(5) . . ?

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
O1 S1 O3 Eu1 163.3(5) . . . 3_655 ?
O2 S1 O3 Eu1 34.4(6) . . . 3_655 ?
C19 S1 O3 Eu1 -82.5(5) . . . 3_655 ?
O3 Eu1 O4 C29 -159.7(4) 3_655 . . . ?
O5 Eu1 O4 C29 0.8(5) 3 . . . ?
O7 Eu1 O4 C29 37.5(5) 2_544 . . . ?
O6 Eu1 O4 C29 -81.7(5) 4_566 . . . ?
O7 Eu1 O4 C29 -36.7(5) 4_566 . . . ?
N3 Eu1 O4 C29 95.1(5) . . . . ?
N2 Eu1 O4 C29 147.1(5) . . . . ?
N1 Eu1 O4 C29 -147.9(5) . . . . ?
C28 Eu1 O4 C29 -58.0(5) 4_566 . . . ?
Eu1 Eu1 O4 C29 -1.2(4) 3 . . . ?
O3 Eu1 N1 C1 -97.9(5) 3_655 . . . ?
O5 Eu1 N1 C1 -47.5(6) 3 . . . ?
O4 Eu1 N1 C1 88.9(5) . . . . ?
O7 Eu1 N1 C1 96.2(5) 2_544 . . . ?
O6 Eu1 N1 C1 -20.0(4) 4_566 . . . ?
O7 Eu1 N1 C1 21.8(5) 4_566 . . . ?
N3 Eu1 N1 C1 -168.7(4) . . . . ?
N2 Eu1 N1 C1 177.3(5) . . . . ?
C28 Eu1 N1 C1 -1.0(5) 4_566 . . . ?
Eu1 Eu1 N1 C1 50.8(5) 3 . . . ?
O3 Eu1 N1 C5 105.8(4) 3_655 . . . ?
O5 Eu1 N1 C5 156.2(3) 3 . . . ?
O4 Eu1 N1 C5 -67.5(4) . . . . ?
O7 Eu1 N1 C5 -60.2(4) 2_544 . . . ?
O6 Eu1 N1 C5 -176.4(4) 4_566 . . . ?
O7 Eu1 N1 C5 -134.6(4) 4_566 . . . ?
N3 Eu1 N1 C5 35.0(4) . . . . ?
N2 Eu1 N1 C5 20.9(4) . . . . ?
C28 Eu1 N1 C5 -157.4(4) 4_566 . . . ?
Eu1 Eu1 N1 C5 -105.6(4) 3 . . . ?
O3 Eu1 N2 C10 83.7(4) 3_655 . . . ?
O5 Eu1 N2 C10 21.0(5) 3 . . . ?
O4 Eu1 N2 C10 -123.8(4) . . . . ?
O7 Eu1 N2 C10 -57.8(4) 2_544 . . . ?
O6 Eu1 N2 C10 145.1(4) 4_566 . . . ?
O7 Eu1 N2 C10 -131.8(4) 4_566 . . . ?
N3 Eu1 N2 C10 0.9(4) . . . . ?
N1 Eu1 N2 C10 167.5(4) . . . . ?
C28 Eu1 N2 C10 171.2(4) 4_566 . . . ?
Eu1 Eu1 N2 C10 -80.8(4) 3 . . . ?
O3 Eu1 N2 C6 -96.8(4) 3_655 . . . ?
O5 Eu1 N2 C6 -159.6(4) 3 . . . ?
O4 Eu1 N2 C6 55.7(4) . . . . ?
O7 Eu1 N2 C6 121.6(4) 2_544 . . . ?
O6 Eu1 N2 C6 -35.5(5) 4_566 . . . ?
O7 Eu1 N2 C6 47.7(5) 4_566 . . . ?
N3 Eu1 N2 C6 -179.7(4) . . . . ?
N1 Eu1 N2 C6 -13.1(4) . . . . ?
C28 Eu1 N2 C6 -9.3(6) 4_566 . . . ?
Eu1 Eu1 N2 C6 98.7(4) 3 . . . ?
O3 Eu1 N3 C15 97.1(4) 3_655 . . . ?
O5 Eu1 N3 C15 16.4(4) 3 . . . ?
O4 Eu1 N3 C15 -116.9(4) . . . . ?
O7 Eu1 N3 C15 -59.3(4) 2_544 . . . ?
O6 Eu1 N3 C15 57.3(5) 4_566 . . . ?
O7 Eu1 N3 C15 -25.9(5) 4_566 . . . ?
N2 Eu1 N3 C15 -177.6(5) . . . . ?
N1 Eu1 N3 C15 168.3(4) . . . . ?
C28 Eu1 N3 C15 10.4(6) 4_566 . . . ?
Eu1 Eu1 N3 C15 -44.5(4) 3 . . . ?
O3 Eu1 N3 C11 -87.5(4) 3_655 . . . ?
O5 Eu1 N3 C11 -168.2(4) 3 . . . ?
O4 Eu1 N3 C11 58.5(4) . . . . ?
O7 Eu1 N3 C11 116.1(4) 2_544 . . . ?
O6 Eu1 N3 C11 -127.3(4) 4_566 . . . ?
O7 Eu1 N3 C11 149.5(4) 4_566 . . . ?
N2 Eu1 N3 C11 -2.1(4) . . . . ?
N1 Eu1 N3 C11 -16.3(5) . . . . ?
C28 Eu1 N3 C11 -174.2(4) 4_566 . . . ?
Eu1 Eu1 N3 C11 131.0(4) 3 . . . ?
C5 N1 C1 C2 1.9(9) . . . . ?
Eu1 N1 C1 C2 -154.7(5) . . . . ?
N1 C1 C2 C3 -0.3(10) . . . . ?
C1 C2 C3 C4 0.2(10) . . . . ?
C2 C3 C4 C5 -1.8(11) . . . . ?
C1 N1 C5 C4 -3.5(9) . . . . ?
Eu1 N1 C5 C4 154.1(5) . . . . ?
C1 N1 C5 C6 175.4(5) . . . . ?
Eu1 N1 C5 C6 -27.1(6) . . . . ?
C3 C4 C5 N1 3.6(10) . . . . ?
C3 C4 C5 C6 -175.2(6) . . . . ?
C10 N2 C6 C7 0.5(8) . . . . ?
Eu1 N2 C6 C7 -179.0(4) . . . . ?
C10 N2 C6 C5 -175.1(5) . . . . ?
Eu1 N2 C6 C5 5.4(6) . . . . ?
N1 C5 C6 N2 14.8(7) . . . . ?
C4 C5 C6 N2 -166.3(6) . . . . ?
N1 C5 C6 C7 -160.9(5) . . . . ?
C4 C5 C6 C7 17.9(9) . . . . ?
N2 C6 C7 C8 0.8(9) . . . . ?
C5 C6 C7 C8 176.3(5) . . . . ?
C6 C7 C8 C9 -1.9(9) . . . . ?
C6 C7 C8 C16 -179.5(5) . . . . ?
C7 C8 C9 C10 1.8(8) . . . . ?
C16 C8 C9 C10 179.3(5) . . . . ?
C6 N2 C10 C9 -0.6(8) . . . . ?
Eu1 N2 C10 C9 178.8(4) . . . . ?
C6 N2 C10 C11 -179.2(5) . . . . ?
Eu1 N2 C10 C11 0.2(6) . . . . ?
C8 C9 C10 N2 -0.5(9) . . . . ?
C8 C9 C10 C11 178.0(5) . . . . ?
C15 N3 C11 C12 0.4(9) . . . . ?
Eu1 N3 C11 C12 -175.2(5) . . . . ?
C15 N3 C11 C10 178.7(5) . . . . ?
Eu1 N3 C11 C10 3.1(7) . . . . ?
N2 C10 C11 N3 -2.1(7) . . . . ?
C9 C10 C11 N3 179.2(5) . . . . ?
N2 C10 C11 C12 176.1(6) . . . . ?
C9 C10 C11 C12 -2.5(9) . . . . ?
N3 C11 C12 C13 1.4(11) . . . . ?
C10 C11 C12 C13 -176.8(7) . . . . ?
C11 C12 C13 C14 -2.3(12) . . . . ?
C12 C13 C14 C15 1.4(11) . . . . ?
C11 N3 C15 C14 -1.3(9) . . . . ?
Eu1 N3 C15 C14 174.4(5) . . . . ?
C13 C14 C15 N3 0.4(10) . . . . ?
C9 C8 C16 C21 -6.4(9) . . . . ?
C7 C8 C16 C21 171.0(6) . . . . ?
C9 C8 C16 C17 173.0(6) . . . . ?
C7 C8 C16 C17 -9.6(9) . . . . ?
C21 C16 C17 C18 -0.5(11) . . . . ?
C8 C16 C17 C18 -179.9(7) . . . . ?
C16 C17 C18 C19 0.4(12) . . . . ?
C17 C18 C19 C20 -0.3(11) . . . . ?
C17 C18 C19 S1 -179.6(6) . . . . ?
O1 S1 C19 C20 72.8(6) . . . . ?
O2 S1 C19 C20 -165.4(5) . . . . ?
O3 S1 C19 C20 -45.4(6) . . . . ?
O1 S1 C19 C18 -107.8(6) . . . . ?
O2 S1 C19 C18 14.0(6) . . . . ?
O3 S1 C19 C18 134.0(5) . . . . ?
C18 C19 C20 C21 0.1(10) . . . . ?
S1 C19 C20 C21 179.5(5) . . . . ?
C19 C20 C21 C16 -0.2(10) . . . . ?
C17 C16 C21 C20 0.4(10) . . . . ?
C8 C16 C21 C20 179.8(6) . . . . ?
C27 C22 C23 C24 -6.8(8) . . . . ?
C29 C22 C23 C24 169.9(5) . . . . ?
C22 C23 C24 C25 7.9(8) . . . . ?
C22 C23 C24 C28 -172.5(5) . . . . ?
C23 C24 C25 C26 -2.0(9) . . . . ?
C28 C24 C25 C26 178.4(5) . . . . ?
C24 C25 C26 C27 -5.0(10) . . . . ?
C25 C26 C27 C22 6.1(9) . . . . ?
C23 C22 C27 C26 -0.2(9) . . . . ?
C29 C22 C27 C26 -177.0(5) . . . . ?
Eu1 O6 C28 O7 14.3(5) 4_565 . . . ?
Eu1 O6 C28 C24 -163.6(4) 4_565 . . . ?
Eu1 O7 C28 O6 -157.7(5) 2_554 . . . ?
Eu1 O7 C28 O6 -14.2(5) 4_565 . . . ?
Eu1 O7 C28 C24 20.3(10) 2_554 . . . ?
Eu1 O7 C28 C24 163.8(4) 4_565 . . . ?
Eu1 O7 C28 Eu1 -143.5(7) 2_554 . . 4_565 ?
C25 C24 C28 O6 131.2(6) . . . . ?
C23 C24 C28 O6 -48.4(7) . . . . ?
C25 C24 C28 O7 -46.7(7) . . . . ?
C23 C24 C28 O7 133.7(5) . . . . ?
C25 C24 C28 Eu1 39.8(17) . . . 4_565 ?
C23 C24 C28 Eu1 -139.7(13) . . . 4_565 ?
Eu1 O4 C29 O5 5.9(8) . . . . ?
Eu1 O4 C29 C22 -174.2(3) . . . . ?
Eu1 O5 C29 O4 -10.5(9) 3 . . . ?
Eu1 O5 C29 C22 169.6(4) 3 . . . ?
C23 C22 C29 O4 39.6(7) . . . . ?
C27 C22 C29 O4 -143.6(5) . . . . ?
C23 C22 C29 O5 -140.5(5) . . . . ?
C27 C22 C29 O5 36.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         4.421
_refine_diff_density_min         -1.719
_refine_diff_density_rms         0.422
_database_code_depnum_ccdc_archive 'CCDC 969324'
#######################################################################
#
#                 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_14

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H18 La N3 O7 S'
_chemical_formula_weight         691.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   16.490(5)
_cell_length_b                   11.144(3)
_cell_length_c                   16.625(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.16(2)
_cell_angle_gamma                90.00
_cell_volume                     2641.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7025
_cell_measurement_theta_min      2.3124
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.065
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    1.751
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7827
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20273
_diffrn_reflns_av_R_equivalents  0.1036
_diffrn_reflns_av_sigmaI/netI    0.1262
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5950
_reflns_number_gt                3957
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of 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^)+(0.1269P)^2^+0.0000P] 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    CONSTRU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5950
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.2055
_refine_ls_wR_factor_gt          0.1518
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_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 0.85260(2) 0.00001(3) -0.06160(2) 0.01758(17) Uani 1 1 d . . .
S1 S 0.63985(11) -0.17779(17) -0.23627(12) 0.0329(4) Uani 1 1 d . . .
O1 O 0.6797(4) -0.2962(5) -0.2065(5) 0.0572(17) Uani 1 1 d . . .
O2 O 0.5830(4) -0.1681(7) -0.3347(4) 0.0638(19) Uani 1 1 d . . .
O3 O 0.7117(3) -0.0831(4) -0.1957(3) 0.0322(11) Uani 1 1 d . . .
O4 O 0.8590(3) 0.0893(4) -0.2048(3) 0.0324(11) Uani 1 1 d . . .
O5 O 0.9973(3) 0.0605(4) -0.0829(3) 0.0244(9) Uani 1 1 d . . .
O6 O 0.9247(3) 0.3240(4) -0.4555(3) 0.0285(10) Uani 1 1 d . . .
O7 O 1.0799(3) 0.3245(4) -0.3994(3) 0.0277(10) Uani 1 1 d . . .
N1 N 0.2590(3) -0.1997(5) 0.1133(4) 0.0262(11) Uani 1 1 d . . .
N2 N 0.2661(3) -0.0362(5) -0.0056(4) 0.0210(10) Uani 1 1 d . . .
N3 N 0.1863(4) 0.1821(5) -0.0199(4) 0.0252(11) Uani 1 1 d . . .
C1 C 0.2502(5) -0.2844(6) 0.1660(4) 0.0307(15) Uani 1 1 d . . .
H1A H 0.2284 -0.2608 0.2055 0.037 Uiso 1 1 calc R . .
C2 C 0.2709(5) -0.4024(6) 0.1653(5) 0.0348(15) Uani 1 1 d . . .
H2A H 0.2629 -0.4571 0.2030 0.042 Uiso 1 1 calc R . .
C3 C 0.3032(5) -0.4392(6) 0.1090(5) 0.0393(17) Uani 1 1 d . . .
H3A H 0.3186 -0.5193 0.1079 0.047 Uiso 1 1 calc R . .
C4 C 0.3132(5) -0.3550(7) 0.0525(5) 0.0387(17) Uani 1 1 d . . .
H4A H 0.3337 -0.3782 0.0119 0.046 Uiso 1 1 calc R . .
C5 C 0.2923(4) -0.2377(6) 0.0579(4) 0.0250(13) Uani 1 1 d . . .
C6 C 0.3081(4) -0.1430(6) 0.0032(4) 0.0254(13) Uani 1 1 d . . .
C7 C 0.3675(5) -0.1660(6) -0.0314(5) 0.0320(15) Uani 1 1 d . . .
H7A H 0.3957 -0.2409 -0.0222 0.038 Uiso 1 1 calc R . .
C8 C 0.3851(4) -0.0782(6) -0.0796(4) 0.0248(13) Uani 1 1 d . . .
C9 C 0.3428(5) 0.0315(7) -0.0887(5) 0.0273(14) Uani 1 1 d . . .
H9A H 0.3535 0.0934 -0.1197 0.033 Uiso 1 1 calc R . .
C10 C 0.2836(4) 0.0515(6) -0.0517(4) 0.0257(13) Uani 1 1 d . . .
C11 C 0.2373(4) 0.1709(6) -0.0621(4) 0.0250(13) Uani 1 1 d . . .
C12 C 0.1971(6) 0.3673(8) -0.1243(7) 0.057(2) Uani 1 1 d . . .
H12A H 0.1995 0.4283 -0.1612 0.068 Uiso 1 1 calc R . .
C13 C 0.2429(6) 0.2631(8) -0.1135(6) 0.057(2) Uani 1 1 d . . .
H13A H 0.2791 0.2535 -0.1416 0.068 Uiso 1 1 calc R . .
C14 C 0.1462(5) 0.3816(6) -0.0788(5) 0.0392(17) Uani 1 1 d . . .
H14A H 0.1161 0.4536 -0.0822 0.047 Uiso 1 1 calc R . .
C15 C 0.1418(5) 0.2872(6) -0.0293(5) 0.0359(16) Uani 1 1 d . . .
H15A H 0.1063 0.2956 -0.0004 0.043 Uiso 1 1 calc R . .
C16 C 0.4488(4) -0.1027(6) -0.1168(4) 0.0258(13) Uani 1 1 d . . .
C17 C 0.4788(5) -0.0074(5) -0.1528(5) 0.0282(15) Uani 1 1 d . . .
H17A H 0.4590 0.0707 -0.1526 0.034 Uiso 1 1 calc R . .
C18 C 0.5374(5) -0.0309(7) -0.1879(5) 0.0287(14) Uani 1 1 d . . .
H18A H 0.5579 0.0316 -0.2104 0.034 Uiso 1 1 calc R . .
C19 C 0.5654(4) -0.1459(7) -0.1897(4) 0.0308(15) Uani 1 1 d . . .
C20 C 0.5360(5) -0.2413(6) -0.1547(6) 0.0417(18) Uani 1 1 d . . .
H20A H 0.5560 -0.3193 -0.1550 0.050 Uiso 1 1 calc R . .
C21 C 0.4781(5) -0.2180(6) -0.1204(6) 0.0395(17) Uani 1 1 d . . .
H21A H 0.4576 -0.2814 -0.0987 0.047 Uiso 1 1 calc R . .
C22 C 0.9450(4) 0.0782(5) -0.1698(4) 0.0204(12) Uani 1 1 d . . .
C23 C 0.9909(4) 0.0834(6) -0.2279(4) 0.0220(12) Uani 1 1 d . . .
C24 C 1.0589(5) -0.0022(5) -0.2129(5) 0.0241(15) Uani 1 1 d . . .
H24A H 1.0746 -0.0609 -0.1677 0.029 Uiso 1 1 calc R . .
C25 C 1.1032(6) -0.0001(5) -0.2649(5) 0.0299(16) Uani 1 1 d . . .
H25A H 1.1437 -0.0618 -0.2592 0.036 Uiso 1 1 calc R . .
C26 C 1.0867(5) 0.0949(6) -0.3258(4) 0.0297(14) Uani 1 1 d . . .
H26A H 1.1214 0.1018 -0.3556 0.036 Uiso 1 1 calc R . .
C27 C 1.0193(4) 0.1776(6) -0.3416(4) 0.0267(13) Uani 1 1 d . . .
C28 C 0.9680(4) 0.1704(6) -0.2960(4) 0.0234(13) Uani 1 1 d . . .
H28A H 0.9188 0.2234 -0.3110 0.028 Uiso 1 1 calc R . .
C29 C 1.0063(4) 0.2830(5) -0.4045(4) 0.0216(12) Uani 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
La1 0.0192(2) 0.0181(3) 0.0225(2) -0.00084(12) 0.01570(18) 0.00027(12)
S1 0.0277(7) 0.0425(10) 0.0407(9) -0.0171(8) 0.0263(7) -0.0112(7)
O1 0.071(4) 0.026(3) 0.114(5) -0.014(3) 0.076(4) -0.005(3)
O2 0.042(3) 0.120(6) 0.040(3) -0.038(3) 0.028(3) -0.027(3)
O3 0.024(2) 0.041(3) 0.039(2) -0.013(2) 0.0209(19) -0.006(2)
O4 0.027(2) 0.045(3) 0.033(2) 0.002(2) 0.0207(19) 0.003(2)
O5 0.029(2) 0.031(3) 0.018(2) 0.0021(18) 0.0148(17) 0.0001(19)
O6 0.030(2) 0.028(2) 0.033(2) 0.0075(19) 0.020(2) 0.0019(19)
O7 0.030(2) 0.022(2) 0.042(3) 0.002(2) 0.026(2) -0.0071(18)
N1 0.026(2) 0.026(3) 0.032(3) 0.000(2) 0.019(2) 0.002(2)
N2 0.021(2) 0.020(3) 0.027(3) 0.001(2) 0.016(2) 0.001(2)
N3 0.037(3) 0.016(3) 0.033(3) 0.002(2) 0.025(2) 0.005(2)
C1 0.038(3) 0.030(4) 0.038(4) 0.011(3) 0.029(3) 0.007(3)
C2 0.036(3) 0.035(4) 0.042(4) 0.012(3) 0.026(3) 0.003(3)
C3 0.060(5) 0.015(4) 0.056(5) 0.013(3) 0.039(4) 0.011(3)
C4 0.052(4) 0.035(4) 0.052(4) 0.005(3) 0.043(4) 0.006(3)
C5 0.020(3) 0.032(4) 0.028(3) -0.002(3) 0.015(2) 0.000(2)
C6 0.026(3) 0.034(4) 0.025(3) 0.001(3) 0.020(3) 0.000(3)
C7 0.036(3) 0.037(4) 0.039(4) 0.005(3) 0.031(3) 0.013(3)
C8 0.021(3) 0.032(4) 0.028(3) -0.008(3) 0.017(2) -0.006(3)
C9 0.029(3) 0.031(3) 0.033(3) 0.002(3) 0.023(3) 0.000(3)
C10 0.026(3) 0.028(4) 0.029(3) 0.006(3) 0.018(3) 0.005(3)
C11 0.024(3) 0.030(3) 0.026(3) 0.010(3) 0.016(2) 0.010(3)
C12 0.068(5) 0.051(5) 0.077(6) 0.024(5) 0.056(5) 0.017(4)
C13 0.077(6) 0.054(5) 0.084(6) 0.036(5) 0.073(5) 0.031(5)
C14 0.049(4) 0.027(4) 0.055(5) 0.013(3) 0.036(4) 0.014(3)
C15 0.047(4) 0.026(4) 0.050(4) -0.002(3) 0.036(4) 0.006(3)
C16 0.027(3) 0.030(4) 0.031(3) 0.003(3) 0.022(3) 0.004(3)
C17 0.029(3) 0.018(3) 0.043(4) 0.003(3) 0.022(3) 0.005(2)
C18 0.025(3) 0.036(4) 0.032(4) 0.002(3) 0.020(3) 0.001(3)
C19 0.023(3) 0.047(4) 0.031(3) -0.005(3) 0.020(3) -0.009(3)
C20 0.053(4) 0.019(3) 0.079(5) -0.009(4) 0.053(4) -0.004(3)
C21 0.049(4) 0.026(4) 0.071(5) -0.001(3) 0.050(4) 0.000(3)
C22 0.028(3) 0.017(3) 0.025(3) -0.001(2) 0.020(2) -0.001(2)
C23 0.025(3) 0.026(3) 0.019(3) 0.000(2) 0.014(2) -0.003(2)
C24 0.033(4) 0.015(3) 0.030(4) 0.008(2) 0.021(3) 0.007(2)
C25 0.045(4) 0.017(3) 0.046(4) 0.011(3) 0.036(4) 0.012(3)
C26 0.046(4) 0.023(3) 0.041(4) 0.006(3) 0.037(3) 0.002(3)
C27 0.025(3) 0.035(4) 0.028(3) 0.000(3) 0.019(3) -0.006(3)
C28 0.021(3) 0.030(3) 0.024(3) 0.006(3) 0.015(2) 0.002(2)
C29 0.027(3) 0.022(3) 0.021(3) 0.001(2) 0.016(2) 0.004(2)

_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 O3 2.454(4) . ?
La1 O7 2.492(4) 2_744 ?
La1 O6 2.503(4) 4_566 ?
La1 O5 2.525(4) 3_755 ?
La1 O4 2.631(4) . ?
La1 O5 2.668(4) . ?
La1 N3 2.691(5) 3_655 ?
La1 N2 2.728(5) 3_655 ?
La1 N1 2.737(5) 3_655 ?
La1 C22 3.012(5) . ?
La1 La1 4.2215(16) 3_755 ?
S1 O2 1.424(6) . ?
S1 O1 1.446(6) . ?
S1 O3 1.473(5) . ?
S1 C19 1.785(6) . ?
O4 C22 1.238(7) . ?
O5 C22 1.273(7) . ?
O5 La1 2.525(4) 3_755 ?
O6 C29 1.263(7) . ?
O6 La1 2.503(4) 4_565 ?
O7 C29 1.261(7) . ?
O7 La1 2.492(4) 2_754 ?
N1 C1 1.346(8) . ?
N1 C5 1.354(7) . ?
N1 La1 2.737(5) 3_655 ?
N2 C6 1.347(8) . ?
N2 C10 1.359(8) . ?
N2 La1 2.728(5) 3_655 ?
N3 C11 1.343(7) . ?
N3 C15 1.350(8) . ?
N3 La1 2.691(5) 3_655 ?
C1 C2 1.360(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.353(10) . ?
C2 H2A 0.9300 . ?
C3 C4 1.394(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.366(10) . ?
C4 H4A 0.9300 . ?
C5 C6 1.499(9) . ?
C6 C7 1.386(8) . ?
C7 C8 1.385(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.377(10) . ?
C8 C16 1.487(7) . ?
C9 C10 1.408(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.501(9) . ?
C11 C13 1.370(9) . ?
C12 C13 1.348(11) . ?
C12 C14 1.393(10) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.360(10) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C21 1.384(9) . ?
C16 C17 1.424(9) . ?
C17 C18 1.383(10) . ?
C17 H17A 0.9300 . ?
C18 C19 1.367(10) . ?
C18 H18A 0.9300 . ?
C19 C20 1.411(9) . ?
C20 C21 1.361(9) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.497(7) . ?
C23 C28 1.392(8) . ?
C23 C24 1.396(8) . ?
C24 C25 1.382(10) . ?
C24 H24A 0.9300 . ?
C25 C26 1.395(8) . ?
C25 H25A 0.9300 . ?
C26 C27 1.364(9) . ?
C26 H26A 0.9300 . ?
C27 C28 1.393(8) . ?
C27 C29 1.514(8) . ?
C28 H28A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 La1 O7 79.03(14) . 2_744 ?
O3 La1 O6 146.48(15) . 4_566 ?
O7 La1 O6 133.04(14) 2_744 4_566 ?
O3 La1 O5 142.34(16) . 3_755 ?
O7 La1 O5 71.68(14) 2_744 3_755 ?
O6 La1 O5 69.35(14) 4_566 3_755 ?
O3 La1 O4 76.75(14) . . ?
O7 La1 O4 80.50(14) 2_744 . ?
O6 La1 O4 96.92(14) 4_566 . ?
O5 La1 O4 119.71(13) 3_755 . ?
O3 La1 O5 118.44(14) . . ?
O7 La1 O5 67.52(14) 2_744 . ?
O6 La1 O5 75.87(13) 4_566 . ?
O5 La1 O5 71.27(14) 3_755 . ?
O4 La1 O5 48.65(12) . . ?
O3 La1 N3 79.42(16) . 3_655 ?
O7 La1 N3 77.88(15) 2_744 3_655 ?
O6 La1 N3 112.65(15) 4_566 3_655 ?
O5 La1 N3 71.80(15) 3_755 3_655 ?
O4 La1 N3 150.36(15) . 3_655 ?
O5 La1 N3 135.45(14) . 3_655 ?
O3 La1 N2 83.20(15) . 3_655 ?
O7 La1 N2 136.80(15) 2_744 3_655 ?
O6 La1 N2 77.28(15) 4_566 3_655 ?
O5 La1 N2 102.25(14) 3_755 3_655 ?
O4 La1 N2 132.70(14) . 3_655 ?
O5 La1 N2 152.92(15) . 3_655 ?
N3 La1 N2 60.23(16) 3_655 3_655 ?
O3 La1 N1 80.87(15) . 3_655 ?
O7 La1 N1 150.96(15) 2_744 3_655 ?
O6 La1 N1 65.82(15) 4_566 3_655 ?
O5 La1 N1 134.35(15) 3_755 3_655 ?
O4 La1 N1 74.64(14) . 3_655 ?
O5 La1 N1 104.97(14) . 3_655 ?
N3 La1 N1 118.57(15) 3_655 3_655 ?
N2 La1 N1 60.02(15) 3_655 3_655 ?
O3 La1 C22 95.65(15) . . ?
O7 La1 C22 69.23(15) 2_744 . ?
O6 La1 C22 89.47(15) 4_566 . ?
O5 La1 C22 95.57(14) 3_755 . ?
O4 La1 C22 24.16(14) . . ?
O5 La1 C22 24.97(13) . . ?
N3 La1 C22 147.06(15) 3_655 . ?
N2 La1 C22 152.17(16) 3_655 . ?
N1 La1 C22 92.27(15) 3_655 . ?
O3 La1 La1 140.76(10) . 3_755 ?
O7 La1 La1 64.56(10) 2_744 3_755 ?
O6 La1 La1 68.58(10) 4_566 3_755 ?
O5 La1 La1 36.76(9) 3_755 3_755 ?
O4 La1 La1 83.04(9) . 3_755 ?
O5 La1 La1 34.51(8) . 3_755 ?
N3 La1 La1 105.28(11) 3_655 3_755 ?
N2 La1 La1 133.60(11) 3_655 3_755 ?
N1 La1 La1 125.55(11) 3_655 3_755 ?
C22 La1 La1 59.01(11) . 3_755 ?
O2 S1 O1 112.7(4) . . ?
O2 S1 O3 112.6(3) . . ?
O1 S1 O3 112.0(3) . . ?
O2 S1 C19 106.5(3) . . ?
O1 S1 C19 109.1(3) . . ?
O3 S1 C19 103.3(3) . . ?
S1 O3 La1 149.7(3) . . ?
C22 O4 La1 95.4(3) . . ?
C22 O5 La1 154.5(4) . 3_755 ?
C22 O5 La1 92.8(3) . . ?
La1 O5 La1 108.73(14) 3_755 . ?
C29 O6 La1 136.5(4) . 4_565 ?
C29 O7 La1 144.2(4) . 2_754 ?
C1 N1 C5 115.9(5) . . ?
C1 N1 La1 119.9(4) . 3_655 ?
C5 N1 La1 118.6(4) . 3_655 ?
C6 N2 C10 116.9(5) . . ?
C6 N2 La1 121.4(4) . 3_655 ?
C10 N2 La1 121.6(4) . 3_655 ?
C11 N3 C15 117.9(5) . . ?
C11 N3 La1 124.2(4) . 3_655 ?
C15 N3 La1 117.3(4) . 3_655 ?
N1 C1 C2 124.2(6) . . ?
N1 C1 H1A 117.9 . . ?
C2 C1 H1A 117.9 . . ?
C3 C2 C1 119.2(6) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 118.8(6) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C5 C4 C3 118.7(6) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
N1 C5 C4 123.1(6) . . ?
N1 C5 C6 116.4(6) . . ?
C4 C5 C6 120.4(5) . . ?
N2 C6 C7 123.3(6) . . ?
N2 C6 C5 116.8(5) . . ?
C7 C6 C5 119.8(6) . . ?
C8 C7 C6 120.5(6) . . ?
C8 C7 H7A 119.8 . . ?
C6 C7 H7A 119.8 . . ?
C9 C8 C7 116.6(6) . . ?
C9 C8 C16 122.8(6) . . ?
C7 C8 C16 120.5(6) . . ?
C8 C9 C10 121.1(7) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
N2 C10 C9 121.5(6) . . ?
N2 C10 C11 117.5(5) . . ?
C9 C10 C11 121.0(6) . . ?
N3 C11 C13 120.8(6) . . ?
N3 C11 C10 116.0(5) . . ?
C13 C11 C10 123.1(6) . . ?
C13 C12 C14 118.5(7) . . ?
C13 C12 H12A 120.7 . . ?
C14 C12 H12A 120.7 . . ?
C12 C13 C11 121.3(7) . . ?
C12 C13 H13A 119.3 . . ?
C11 C13 H13A 119.3 . . ?
C15 C14 C12 118.0(7) . . ?
C15 C14 H14A 121.0 . . ?
C12 C14 H14A 121.0 . . ?
N3 C15 C14 123.4(6) . . ?
N3 C15 H15A 118.3 . . ?
C14 C15 H15A 118.3 . . ?
C21 C16 C17 118.1(5) . . ?
C21 C16 C8 121.5(6) . . ?
C17 C16 C8 120.3(6) . . ?
C18 C17 C16 120.0(6) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C19 C18 C17 120.1(6) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 120.5(6) . . ?
C18 C19 S1 120.6(5) . . ?
C20 C19 S1 118.8(5) . . ?
C21 C20 C19 119.2(7) . . ?
C21 C20 H20A 120.4 . . ?
C19 C20 H20A 120.4 . . ?
C20 C21 C16 121.9(7) . . ?
C20 C21 H21A 119.0 . . ?
C16 C21 H21A 119.0 . . ?
O4 C22 O5 120.7(5) . . ?
O4 C22 C23 121.6(5) . . ?
O5 C22 C23 117.7(5) . . ?
O4 C22 La1 60.4(3) . . ?
O5 C22 La1 62.2(3) . . ?
C23 C22 La1 165.3(4) . . ?
C28 C23 C24 119.1(5) . . ?
C28 C23 C22 122.2(5) . . ?
C24 C23 C22 118.7(5) . . ?
C25 C24 C23 120.5(6) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 119.6(6) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C27 C26 C25 119.7(6) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C28 121.0(6) . . ?
C26 C27 C29 118.4(5) . . ?
C28 C27 C29 120.5(6) . . ?
C23 C28 C27 119.5(6) . . ?
C23 C28 H28A 120.2 . . ?
C27 C28 H28A 120.2 . . ?
O7 C29 O6 125.3(6) . . ?
O7 C29 C27 116.2(5) . . ?
O6 C29 C27 118.5(5) . . ?

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
O2 S1 O3 La1 -170.1(5) . . . . ?
O1 S1 O3 La1 -41.8(6) . . . . ?
C19 S1 O3 La1 75.4(6) . . . . ?
O7 La1 O3 S1 71.7(5) 2_744 . . . ?
O6 La1 O3 S1 -123.1(5) 4_566 . . . ?
O5 La1 O3 S1 32.6(6) 3_755 . . . ?
O4 La1 O3 S1 154.4(5) . . . . ?
O5 La1 O3 S1 128.5(5) . . . . ?
N3 La1 O3 S1 -7.8(5) 3_655 . . . ?
N2 La1 O3 S1 -68.7(5) 3_655 . . . ?
N1 La1 O3 S1 -129.3(5) 3_655 . . . ?
C22 La1 O3 S1 139.3(5) . . . . ?
La1 La1 O3 S1 93.4(5) 3_755 . . . ?
O3 La1 O4 C22 -140.5(4) . . . . ?
O7 La1 O4 C22 -59.7(4) 2_744 . . . ?
O6 La1 O4 C22 72.9(4) 4_566 . . . ?
O5 La1 O4 C22 2.8(4) 3_755 . . . ?
O5 La1 O4 C22 8.7(3) . . . . ?
N3 La1 O4 C22 -103.2(4) 3_655 . . . ?
N2 La1 O4 C22 152.0(3) 3_655 . . . ?
N1 La1 O4 C22 135.5(4) 3_655 . . . ?
La1 La1 O4 C22 5.6(3) 3_755 . . . ?
O3 La1 O5 C22 26.1(4) . . . . ?
O7 La1 O5 C22 88.8(4) 2_744 . . . ?
O6 La1 O5 C22 -121.2(4) 4_566 . . . ?
O5 La1 O5 C22 166.2(4) 3_755 . . . ?
O4 La1 O5 C22 -8.4(3) . . . . ?
N3 La1 O5 C22 130.7(3) 3_655 . . . ?
N2 La1 O5 C22 -113.7(4) 3_655 . . . ?
N1 La1 O5 C22 -61.5(4) 3_655 . . . ?
La1 La1 O5 C22 166.2(4) 3_755 . . . ?
O3 La1 O5 La1 -140.08(17) . . . 3_755 ?
O7 La1 O5 La1 -77.35(17) 2_744 . . 3_755 ?
O6 La1 O5 La1 72.63(17) 4_566 . . 3_755 ?
O5 La1 O5 La1 0.0 3_755 . . 3_755 ?
O4 La1 O5 La1 -174.6(3) . . . 3_755 ?
N3 La1 O5 La1 -35.5(3) 3_655 . . 3_755 ?
N2 La1 O5 La1 80.2(3) 3_655 . . 3_755 ?
N1 La1 O5 La1 132.33(17) 3_655 . . 3_755 ?
C22 La1 O5 La1 -166.2(4) . . . 3_755 ?
C5 N1 C1 C2 -1.0(10) . . . . ?
La1 N1 C1 C2 152.4(6) 3_655 . . . ?
N1 C1 C2 C3 0.5(11) . . . . ?
C1 C2 C3 C4 -0.8(12) . . . . ?
C2 C3 C4 C5 1.7(11) . . . . ?
C1 N1 C5 C4 2.0(9) . . . . ?
La1 N1 C5 C4 -151.8(5) 3_655 . . . ?
C1 N1 C5 C6 -176.3(5) . . . . ?
La1 N1 C5 C6 29.9(6) 3_655 . . . ?
C3 C4 C5 N1 -2.4(10) . . . . ?
C3 C4 C5 C6 175.8(6) . . . . ?
C10 N2 C6 C7 0.4(9) . . . . ?
La1 N2 C6 C7 178.7(5) 3_655 . . . ?
C10 N2 C6 C5 177.2(5) . . . . ?
La1 N2 C6 C5 -4.4(7) 3_655 . . . ?
N1 C5 C6 N2 -16.9(8) . . . . ?
C4 C5 C6 N2 164.7(6) . . . . ?
N1 C5 C6 C7 160.0(6) . . . . ?
C4 C5 C6 C7 -18.4(9) . . . . ?
N2 C6 C7 C8 -1.3(10) . . . . ?
C5 C6 C7 C8 -178.0(6) . . . . ?
C6 C7 C8 C9 1.5(10) . . . . ?
C6 C7 C8 C16 179.9(6) . . . . ?
C7 C8 C9 C10 -1.0(10) . . . . ?
C16 C8 C9 C10 -179.4(6) . . . . ?
C6 N2 C10 C9 0.2(9) . . . . ?
La1 N2 C10 C9 -178.1(5) 3_655 . . . ?
C6 N2 C10 C11 -180.0(5) . . . . ?
La1 N2 C10 C11 1.7(7) 3_655 . . . ?
C8 C9 C10 N2 0.1(10) . . . . ?
C8 C9 C10 C11 -179.7(6) . . . . ?
C15 N3 C11 C13 -0.6(10) . . . . ?
La1 N3 C11 C13 170.5(6) 3_655 . . . ?
C15 N3 C11 C10 -178.6(6) . . . . ?
La1 N3 C11 C10 -7.5(8) 3_655 . . . ?
N2 C10 C11 N3 3.6(8) . . . . ?
C9 C10 C11 N3 -176.6(6) . . . . ?
N2 C10 C11 C13 -174.4(7) . . . . ?
C9 C10 C11 C13 5.5(11) . . . . ?
C14 C12 C13 C11 2.4(15) . . . . ?
N3 C11 C13 C12 -0.6(13) . . . . ?
C10 C11 C13 C12 177.3(8) . . . . ?
C13 C12 C14 C15 -3.0(13) . . . . ?
C11 N3 C15 C14 -0.2(10) . . . . ?
La1 N3 C15 C14 -171.8(6) 3_655 . . . ?
C12 C14 C15 N3 2.0(12) . . . . ?
C9 C8 C16 C21 -169.3(7) . . . . ?
C7 C8 C16 C21 12.4(10) . . . . ?
C9 C8 C16 C17 8.5(10) . . . . ?
C7 C8 C16 C17 -169.8(6) . . . . ?
C21 C16 C17 C18 -1.6(10) . . . . ?
C8 C16 C17 C18 -179.5(6) . . . . ?
C16 C17 C18 C19 1.1(11) . . . . ?
C17 C18 C19 C20 -0.9(11) . . . . ?
C17 C18 C19 S1 179.2(6) . . . . ?
O2 S1 C19 C18 -74.1(6) . . . . ?
O1 S1 C19 C18 163.9(6) . . . . ?
O3 S1 C19 C18 44.7(6) . . . . ?
O2 S1 C19 C20 106.0(6) . . . . ?
O1 S1 C19 C20 -16.0(7) . . . . ?
O3 S1 C19 C20 -135.2(6) . . . . ?
C18 C19 C20 C21 1.1(11) . . . . ?
S1 C19 C20 C21 -179.0(6) . . . . ?
C19 C20 C21 C16 -1.6(12) . . . . ?
C17 C16 C21 C20 1.8(11) . . . . ?
C8 C16 C21 C20 179.7(7) . . . . ?
La1 O4 C22 O5 -16.0(6) . . . . ?
La1 O4 C22 C23 163.1(5) . . . . ?
La1 O5 C22 O4 164.0(6) 3_755 . . . ?
La1 O5 C22 O4 15.8(6) . . . . ?
La1 O5 C22 C23 -15.1(12) 3_755 . . . ?
La1 O5 C22 C23 -163.4(5) . . . . ?
La1 O5 C22 La1 148.3(9) 3_755 . . . ?
O3 La1 C22 O4 38.4(4) . . . . ?
O7 La1 C22 O4 114.4(4) 2_744 . . . ?
O6 La1 C22 O4 -108.4(4) 4_566 . . . ?
O5 La1 C22 O4 -177.6(4) 3_755 . . . ?
O5 La1 C22 O4 -164.4(6) . . . . ?
N3 La1 C22 O4 117.7(4) 3_655 . . . ?
N2 La1 C22 O4 -47.7(5) 3_655 . . . ?
N1 La1 C22 O4 -42.6(4) 3_655 . . . ?
La1 La1 C22 O4 -173.5(4) 3_755 . . . ?
O3 La1 C22 O5 -157.1(3) . . . . ?
O7 La1 C22 O5 -81.1(3) 2_744 . . . ?
O6 La1 C22 O5 56.1(3) 4_566 . . . ?
O5 La1 C22 O5 -13.1(4) 3_755 . . . ?
O4 La1 C22 O5 164.4(6) . . . . ?
N3 La1 C22 O5 -77.9(4) 3_655 . . . ?
N2 La1 C22 O5 116.8(4) 3_655 . . . ?
N1 La1 C22 O5 121.8(3) 3_655 . . . ?
La1 La1 C22 O5 -9.1(3) 3_755 . . . ?
O3 La1 C22 C23 -63.6(15) . . . . ?
O7 La1 C22 C23 12.4(15) 2_744 . . . ?
O6 La1 C22 C23 149.5(15) 4_566 . . . ?
O5 La1 C22 C23 80.3(15) 3_755 . . . ?
O4 La1 C22 C23 -102.1(16) . . . . ?
O5 La1 C22 C23 93.5(16) . . . . ?
N3 La1 C22 C23 15.6(17) 3_655 . . . ?
N2 La1 C22 C23 -149.8(14) 3_655 . . . ?
N1 La1 C22 C23 -144.7(15) 3_655 . . . ?
La1 La1 C22 C23 84.4(15) 3_755 . . . ?
O4 C22 C23 C28 45.1(9) . . . . ?
O5 C22 C23 C28 -135.8(6) . . . . ?
La1 C22 C23 C28 138.5(14) . . . . ?
O4 C22 C23 C24 -135.0(6) . . . . ?
O5 C22 C23 C24 44.2(8) . . . . ?
La1 C22 C23 C24 -41.5(18) . . . . ?
C28 C23 C24 C25 0.2(10) . . . . ?
C22 C23 C24 C25 -179.8(6) . . . . ?
C23 C24 C25 C26 6.5(11) . . . . ?
C24 C25 C26 C27 -7.4(11) . . . . ?
C25 C26 C27 C28 1.5(10) . . . . ?
C25 C26 C27 C29 177.1(6) . . . . ?
C24 C23 C28 C27 -6.1(9) . . . . ?
C22 C23 C28 C27 173.9(6) . . . . ?
C26 C27 C28 C23 5.2(10) . . . . ?
C29 C27 C28 C23 -170.2(5) . . . . ?
La1 O7 C29 O6 14.4(11) 2_754 . . . ?
La1 O7 C29 C27 -163.8(5) 2_754 . . . ?
La1 O6 C29 O7 -5.1(9) 4_565 . . . ?
La1 O6 C29 C27 173.0(4) 4_565 . . . ?
C26 C27 C29 O7 -36.1(8) . . . . ?
C28 C27 C29 O7 139.4(6) . . . . ?
C26 C27 C29 O6 145.6(6) . . . . ?
C28 C27 C29 O6 -38.9(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         2.991
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.294
_database_code_depnum_ccdc_archive 'CCDC 969325'
#######################################################################
#
#                 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_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H14 Cd Cl N3 O3 S'
_chemical_formula_weight         536.28

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   7.155(3)
_cell_length_b                   16.427(6)
_cell_length_c                   17.896(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.595(15)
_cell_angle_gamma                90.00
_cell_volume                     1993.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5989
_cell_measurement_theta_min      2.4799
_cell_measurement_theta_max      27.5360

_exptl_crystal_description       Prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.052
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            23840
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         27.52
_reflns_number_total             4482
_reflns_number_gt                4378
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of 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^)+(0.0800P)^2^+19.9710P] 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    CONSTRU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4482
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1930
_refine_ls_wR_factor_gt          0.1924
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.000
_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
Cd1 Cd 0.32863(7) 0.20059(3) 0.26980(3) 0.02996(18) Uani 1 1 d . . .
Cl1 Cl 0.4438(4) 0.2841(2) 0.3864(2) 0.1001(14) Uani 1 1 d . . .
S1 S 0.1690(2) -0.16655(10) -0.27005(9) 0.0290(3) Uani 1 1 d . . .
O1 O -0.0007(8) -0.2186(4) -0.2766(4) 0.0473(14) Uani 1 1 d . . .
O2 O 0.1389(11) -0.1113(4) -0.3349(3) 0.0564(17) Uani 1 1 d . . .
O3 O 0.3470(7) -0.2160(3) -0.2536(3) 0.0375(11) Uani 1 1 d . . .
N1 N 0.2291(10) 0.2842(4) 0.1596(4) 0.0392(14) Uani 1 1 d . . .
N2 N 0.2623(8) 0.1241(3) 0.1556(3) 0.0242(10) Uani 1 1 d . . .
N3 N 0.3401(10) 0.0617(4) 0.2995(4) 0.0385(14) Uani 1 1 d . . .
C1 C 0.1961(16) 0.3634(5) 0.1615(6) 0.052(2) Uani 1 1 d . . .
H1A H 0.2064 0.3863 0.2102 0.062 Uiso 1 1 calc R . .
C2 C 0.149(2) 0.4138(6) 0.0984(7) 0.077(4) Uani 1 1 d . . .
H2A H 0.1359 0.4695 0.1046 0.092 Uiso 1 1 calc R . .
C3 C 0.120(3) 0.3813(7) 0.0255(8) 0.121(7) Uani 1 1 d . . .
H3A H 0.0793 0.4137 -0.0194 0.145 Uiso 1 1 calc R . .
C4 C 0.153(3) 0.2985(7) 0.0203(6) 0.112(7) Uani 1 1 d . . .
H4A H 0.1416 0.2753 -0.0283 0.135 Uiso 1 1 calc R . .
C5 C 0.2010(16) 0.2511(5) 0.0867(5) 0.049(2) Uani 1 1 d . . .
C6 C 0.2317(11) 0.1610(4) 0.0861(4) 0.0326(14) Uani 1 1 d . . .
C7 C 0.2241(11) 0.1183(4) 0.0189(4) 0.0346(15) Uani 1 1 d . . .
H7A H 0.2029 0.1456 -0.0286 0.041 Uiso 1 1 calc R . .
C8 C 0.2485(9) 0.0335(4) 0.0223(3) 0.0245(11) Uani 1 1 d . . .
C9 C 0.2840(11) -0.0029(4) 0.0953(4) 0.0317(14) Uani 1 1 d . . .
H9A H 0.3048 -0.0588 0.1005 0.038 Uiso 1 1 calc R . .
C10 C 0.2889(10) 0.0433(4) 0.1608(4) 0.0280(12) Uani 1 1 d . . .
C11 C 0.3063(15) -0.0751(5) 0.2524(5) 0.049(2) Uani 1 1 d . . .
H11A H 0.2925 -0.1116 0.2113 0.059 Uiso 1 1 calc R . .
C12 C 0.318(2) -0.1020(6) 0.3269(6) 0.071(3) Uani 1 1 d . . .
H12A H 0.3093 -0.1574 0.3362 0.085 Uiso 1 1 calc R . .
C13 C 0.3161(12) 0.0079(4) 0.2410(4) 0.0357(15) Uani 1 1 d . . .
C14 C 0.341(2) -0.0470(6) 0.3873(6) 0.071(3) Uani 1 1 d . . .
H14A H 0.3503 -0.0647 0.4377 0.085 Uiso 1 1 calc R . .
C15 C 0.3517(17) 0.0346(6) 0.3720(5) 0.059(2) Uani 1 1 d . . .
H15A H 0.3670 0.0720 0.4126 0.070 Uiso 1 1 calc R . .
C16 C 0.2355(9) -0.0150(4) -0.0495(4) 0.0258(12) Uani 1 1 d . . .
C17 C 0.1935(17) 0.0215(5) -0.1222(5) 0.055(2) Uani 1 1 d . . .
H17A H 0.1767 0.0777 -0.1265 0.066 Uiso 1 1 calc R . .
C18 C 0.1760(17) -0.0242(5) -0.1888(5) 0.054(2) Uani 1 1 d . . .
H18A H 0.1474 0.0015 -0.2375 0.065 Uiso 1 1 calc R . .
C19 C 0.2005(9) -0.1074(4) -0.1840(4) 0.0271(12) Uani 1 1 d . . .
C20 C 0.2441(14) -0.1433(5) -0.1126(4) 0.046(2) Uani 1 1 d . . .
H20A H 0.2629 -0.1994 -0.1082 0.056 Uiso 1 1 calc R . .
C21 C 0.2611(14) -0.0972(5) -0.0456(4) 0.045(2) Uani 1 1 d . . .
H21A H 0.2907 -0.1231 0.0030 0.054 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
Cd1 0.0331(3) 0.0289(3) 0.0304(3) -0.01071(18) 0.0138(2) -0.00370(18)
Cl1 0.0603(15) 0.151(3) 0.100(2) -0.105(2) 0.0406(15) -0.0422(17)
S1 0.0292(8) 0.0347(8) 0.0247(7) -0.0065(6) 0.0109(6) -0.0005(6)
O1 0.027(2) 0.055(3) 0.062(4) -0.028(3) 0.017(2) -0.012(2)
O2 0.099(5) 0.046(3) 0.026(3) 0.001(2) 0.023(3) 0.013(3)
O3 0.030(2) 0.046(3) 0.042(3) -0.014(2) 0.019(2) 0.000(2)
N1 0.053(4) 0.025(3) 0.045(3) -0.008(2) 0.024(3) 0.006(3)
N2 0.030(3) 0.027(2) 0.019(2) -0.0028(19) 0.0121(19) -0.002(2)
N3 0.056(4) 0.033(3) 0.027(3) -0.002(2) 0.016(3) 0.003(3)
C1 0.083(6) 0.028(4) 0.052(5) -0.004(3) 0.032(5) 0.008(4)
C2 0.146(12) 0.033(4) 0.066(6) 0.010(4) 0.055(7) 0.023(6)
C3 0.28(2) 0.043(6) 0.072(8) 0.023(5) 0.097(12) 0.057(9)
C4 0.26(2) 0.047(6) 0.044(5) 0.006(4) 0.071(9) 0.055(9)
C5 0.092(7) 0.027(3) 0.042(4) -0.002(3) 0.039(4) 0.012(4)
C6 0.047(4) 0.025(3) 0.033(3) 0.001(3) 0.023(3) 0.003(3)
C7 0.052(4) 0.029(3) 0.029(3) 0.000(3) 0.021(3) 0.003(3)
C8 0.023(3) 0.032(3) 0.021(3) -0.004(2) 0.010(2) -0.001(2)
C9 0.048(4) 0.025(3) 0.025(3) -0.004(2) 0.015(3) 0.002(3)
C10 0.032(3) 0.025(3) 0.026(3) -0.006(2) 0.008(2) 0.000(2)
C11 0.091(7) 0.027(3) 0.032(4) -0.003(3) 0.022(4) 0.004(4)
C12 0.129(10) 0.038(4) 0.051(5) 0.015(4) 0.036(6) 0.011(5)
C13 0.049(4) 0.027(3) 0.031(3) -0.001(3) 0.012(3) 0.002(3)
C14 0.122(10) 0.051(5) 0.046(5) 0.008(4) 0.034(6) 0.008(6)
C15 0.095(7) 0.056(5) 0.026(4) -0.001(3) 0.021(4) 0.002(5)
C16 0.025(3) 0.028(3) 0.026(3) -0.009(2) 0.010(2) -0.003(2)
C17 0.111(8) 0.022(3) 0.037(4) -0.003(3) 0.032(5) -0.012(4)
C18 0.109(8) 0.032(4) 0.027(4) -0.003(3) 0.029(4) -0.010(4)
C19 0.027(3) 0.035(3) 0.023(3) -0.005(2) 0.012(2) -0.001(2)
C20 0.081(6) 0.028(3) 0.028(3) -0.003(3) 0.015(4) 0.019(4)
C21 0.075(6) 0.036(4) 0.021(3) 0.000(3) 0.013(3) 0.023(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
Cd1 N2 2.315(5) . ?
Cd1 N1 2.320(7) . ?
Cd1 N3 2.338(6) . ?
Cd1 O1 2.406(5) 3 ?
Cd1 Cl1 2.412(2) . ?
Cd1 O3 2.442(5) 3_655 ?
S1 O2 1.434(6) . ?
S1 O3 1.460(5) . ?
S1 O1 1.459(6) . ?
S1 C19 1.774(6) . ?
O1 Cd1 2.406(5) 3 ?
O3 Cd1 2.442(5) 3_655 ?
N1 C1 1.325(9) . ?
N1 C5 1.368(10) . ?
N2 C10 1.339(8) . ?
N2 C6 1.337(8) . ?
N3 C13 1.339(9) . ?
N3 C15 1.350(10) . ?
C1 C2 1.353(13) . ?
C1 H1A 0.9300 . ?
C2 C3 1.362(16) . ?
C2 H2A 0.9300 . ?
C3 C4 1.388(14) . ?
C3 H3A 0.9300 . ?
C4 C5 1.370(13) . ?
C4 H4A 0.9300 . ?
C5 C6 1.497(10) . ?
C6 C7 1.380(9) . ?
C7 C8 1.403(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.383(9) . ?
C8 C16 1.489(8) . ?
C9 C10 1.388(8) . ?
C9 H9A 0.9300 . ?
C10 C13 1.503(9) . ?
C11 C13 1.383(10) . ?
C11 C12 1.382(12) . ?
C11 H11A 0.9300 . ?
C12 C14 1.379(14) . ?
C12 H12A 0.9300 . ?
C14 C15 1.374(14) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C21 1.361(10) . ?
C16 C17 1.376(10) . ?
C17 C18 1.381(10) . ?
C17 H17A 0.9300 . ?
C18 C19 1.377(10) . ?
C18 H18A 0.9300 . ?
C19 C20 1.350(10) . ?
C20 C21 1.390(9) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cd1 N1 69.5(2) . . ?
N2 Cd1 N3 69.7(2) . . ?
N1 Cd1 N3 138.6(2) . . ?
N2 Cd1 O1 100.54(18) . 3 ?
N1 Cd1 O1 86.0(2) . 3 ?
N3 Cd1 O1 94.2(2) . 3 ?
N2 Cd1 Cl1 171.65(14) . . ?
N1 Cd1 Cl1 109.0(2) . . ?
N3 Cd1 Cl1 112.38(19) . . ?
O1 Cd1 Cl1 87.46(14) 3 . ?
N2 Cd1 O3 83.50(17) . 3_655 ?
N1 Cd1 O3 83.3(2) . 3_655 ?
N3 Cd1 O3 99.4(2) . 3_655 ?
O1 Cd1 O3 166.4(2) 3 3_655 ?
Cl1 Cd1 O3 88.17(14) . 3_655 ?
O2 S1 O3 114.3(4) . . ?
O2 S1 O1 113.5(4) . . ?
O3 S1 O1 109.9(4) . . ?
O2 S1 C19 107.5(3) . . ?
O3 S1 C19 105.6(3) . . ?
O1 S1 C19 105.3(3) . . ?
S1 O1 Cd1 136.3(3) . 3 ?
S1 O3 Cd1 136.0(3) . 3_655 ?
C1 N1 C5 116.2(7) . . ?
C1 N1 Cd1 124.7(6) . . ?
C5 N1 Cd1 119.2(5) . . ?
C10 N2 C6 119.4(5) . . ?
C10 N2 Cd1 119.5(4) . . ?
C6 N2 Cd1 120.1(4) . . ?
C13 N3 C15 119.2(7) . . ?
C13 N3 Cd1 118.7(5) . . ?
C15 N3 Cd1 121.8(6) . . ?
N1 C1 C2 125.3(8) . . ?
N1 C1 H1A 117.3 . . ?
C2 C1 H1A 117.3 . . ?
C1 C2 C3 118.8(9) . . ?
C1 C2 H2A 120.6 . . ?
C3 C2 H2A 120.6 . . ?
C2 C3 C4 118.1(10) . . ?
C2 C3 H3A 121.0 . . ?
C4 C3 H3A 121.0 . . ?
C5 C4 C3 120.0(9) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
N1 C5 C4 121.5(7) . . ?
N1 C5 C6 114.9(7) . . ?
C4 C5 C6 123.6(7) . . ?
N2 C6 C7 122.0(6) . . ?
N2 C6 C5 115.1(6) . . ?
C7 C6 C5 123.0(6) . . ?
C6 C7 C8 119.8(6) . . ?
C6 C7 H7A 120.1 . . ?
C8 C7 H7A 120.1 . . ?
C9 C8 C7 116.9(6) . . ?
C9 C8 C16 121.7(6) . . ?
C7 C8 C16 121.4(6) . . ?
C8 C9 C10 120.6(6) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 . . ?
N2 C10 C9 121.2(6) . . ?
N2 C10 C13 115.0(5) . . ?
C9 C10 C13 123.7(6) . . ?
C13 C11 C12 117.9(8) . . ?
C13 C11 H11A 121.1 . . ?
C12 C11 H11A 121.1 . . ?
C14 C12 C11 120.1(9) . . ?
C14 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
N3 C13 C11 122.4(7) . . ?
N3 C13 C10 115.9(6) . . ?
C11 C13 C10 121.7(6) . . ?
C15 C14 C12 119.0(9) . . ?
C15 C14 H14A 120.5 . . ?
C12 C14 H14A 120.5 . . ?
N3 C15 C14 121.5(8) . . ?
N3 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C21 C16 C17 117.8(6) . . ?
C21 C16 C8 121.1(6) . . ?
C17 C16 C8 121.1(6) . . ?
C16 C17 C18 120.8(7) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C19 C18 C17 120.7(7) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C20 C19 C18 118.7(6) . . ?
C20 C19 S1 120.6(5) . . ?
C18 C19 S1 120.7(5) . . ?
C19 C20 C21 120.5(7) . . ?
C19 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
C16 C21 C20 121.6(7) . . ?
C16 C21 H21A 119.2 . . ?
C20 C21 H21A 119.2 . . ?

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
O2 S1 O1 Cd1 -69.4(6) . . . 3 ?
O3 S1 O1 Cd1 161.2(5) . . . 3 ?
C19 S1 O1 Cd1 47.9(6) . . . 3 ?
O2 S1 O3 Cd1 28.8(6) . . . 3_655 ?
O1 S1 O3 Cd1 157.8(4) . . . 3_655 ?
C19 S1 O3 Cd1 -89.1(5) . . . 3_655 ?
N2 Cd1 N1 C1 173.8(8) . . . . ?
N3 Cd1 N1 C1 162.8(7) . . . . ?
O1 Cd1 N1 C1 71.0(8) 3 . . . ?
Cl1 Cd1 N1 C1 -14.9(8) . . . . ?
O3 Cd1 N1 C1 -100.6(8) 3_655 . . . ?
N2 Cd1 N1 C5 -6.1(6) . . . . ?
N3 Cd1 N1 C5 -17.2(8) . . . . ?
O1 Cd1 N1 C5 -108.9(7) 3 . . . ?
Cl1 Cd1 N1 C5 165.2(6) . . . . ?
O3 Cd1 N1 C5 79.4(7) 3_655 . . . ?
N1 Cd1 N2 C10 178.4(5) . . . . ?
N3 Cd1 N2 C10 -9.4(5) . . . . ?
O1 Cd1 N2 C10 -99.9(5) 3 . . . ?
Cl1 Cd1 N2 C10 96.8(12) . . . . ?
O3 Cd1 N2 C10 93.2(5) 3_655 . . . ?
N1 Cd1 N2 C6 10.1(5) . . . . ?
N3 Cd1 N2 C6 -177.7(6) . . . . ?
O1 Cd1 N2 C6 91.7(5) 3 . . . ?
Cl1 Cd1 N2 C6 -71.5(14) . . . . ?
O3 Cd1 N2 C6 -75.2(5) 3_655 . . . ?
N2 Cd1 N3 C13 3.7(6) . . . . ?
N1 Cd1 N3 C13 14.7(8) . . . . ?
O1 Cd1 N3 C13 103.4(6) 3 . . . ?
Cl1 Cd1 N3 C13 -167.7(5) . . . . ?
O3 Cd1 N3 C13 -75.8(6) 3_655 . . . ?
N2 Cd1 N3 C15 -170.1(8) . . . . ?
N1 Cd1 N3 C15 -159.0(7) . . . . ?
O1 Cd1 N3 C15 -70.4(8) 3 . . . ?
Cl1 Cd1 N3 C15 18.6(8) . . . . ?
O3 Cd1 N3 C15 110.5(7) 3_655 . . . ?
C5 N1 C1 C2 -3.9(16) . . . . ?
Cd1 N1 C1 C2 176.1(10) . . . . ?
N1 C1 C2 C3 4(2) . . . . ?
C1 C2 C3 C4 -4(3) . . . . ?
C2 C3 C4 C5 4(3) . . . . ?
C1 N1 C5 C4 3.6(17) . . . . ?
Cd1 N1 C5 C4 -176.5(12) . . . . ?
C1 N1 C5 C6 -177.7(8) . . . . ?
Cd1 N1 C5 C6 2.3(11) . . . . ?
C3 C4 C5 N1 -4(3) . . . . ?
C3 C4 C5 C6 177.7(16) . . . . ?
C10 N2 C6 C7 0.8(10) . . . . ?
Cd1 N2 C6 C7 169.1(6) . . . . ?
C10 N2 C6 C5 179.2(7) . . . . ?
Cd1 N2 C6 C5 -12.5(9) . . . . ?
N1 C5 C6 N2 6.5(11) . . . . ?
C4 C5 C6 N2 -174.8(13) . . . . ?
N1 C5 C6 C7 -175.1(8) . . . . ?
C4 C5 C6 C7 3.6(17) . . . . ?
N2 C6 C7 C8 0.2(11) . . . . ?
C5 C6 C7 C8 -178.1(7) . . . . ?
C6 C7 C8 C9 -1.4(10) . . . . ?
C6 C7 C8 C16 178.2(6) . . . . ?
C7 C8 C9 C10 1.8(10) . . . . ?
C16 C8 C9 C10 -177.8(6) . . . . ?
C6 N2 C10 C9 -0.4(10) . . . . ?
Cd1 N2 C10 C9 -168.8(5) . . . . ?
C6 N2 C10 C13 -178.3(6) . . . . ?
Cd1 N2 C10 C13 13.4(8) . . . . ?
C8 C9 C10 N2 -1.0(10) . . . . ?
C8 C9 C10 C13 176.7(6) . . . . ?
C13 C11 C12 C14 -1.1(18) . . . . ?
C15 N3 C13 C11 -1.2(13) . . . . ?
Cd1 N3 C13 C11 -175.1(7) . . . . ?
C15 N3 C13 C10 175.5(8) . . . . ?
Cd1 N3 C13 C10 1.5(9) . . . . ?
C12 C11 C13 N3 1.4(15) . . . . ?
C12 C11 C13 C10 -175.1(9) . . . . ?
N2 C10 C13 N3 -9.6(10) . . . . ?
C9 C10 C13 N3 172.6(7) . . . . ?
N2 C10 C13 C11 167.1(8) . . . . ?
C9 C10 C13 C11 -10.7(12) . . . . ?
C11 C12 C14 C15 1(2) . . . . ?
C13 N3 C15 C14 0.6(16) . . . . ?
Cd1 N3 C15 C14 174.3(9) . . . . ?
C12 C14 C15 N3 0(2) . . . . ?
C9 C8 C16 C21 -1.0(10) . . . . ?
C7 C8 C16 C21 179.4(7) . . . . ?
C9 C8 C16 C17 177.8(8) . . . . ?
C7 C8 C16 C17 -1.9(10) . . . . ?
C21 C16 C17 C18 0.7(14) . . . . ?
C8 C16 C17 C18 -178.1(9) . . . . ?
C16 C17 C18 C19 -0.1(16) . . . . ?
C17 C18 C19 C20 -0.7(14) . . . . ?
C17 C18 C19 S1 177.7(8) . . . . ?
O2 S1 C19 C20 -175.8(7) . . . . ?
O3 S1 C19 C20 -53.4(7) . . . . ?
O1 S1 C19 C20 62.9(7) . . . . ?
O2 S1 C19 C18 5.9(8) . . . . ?
O3 S1 C19 C18 128.3(7) . . . . ?
O1 S1 C19 C18 -115.5(7) . . . . ?
C18 C19 C20 C21 0.9(13) . . . . ?
S1 C19 C20 C21 -177.5(7) . . . . ?
C17 C16 C21 C20 -0.5(13) . . . . ?
C8 C16 C21 C20 178.3(8) . . . . ?
C19 C20 C21 C16 -0.3(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         2.284
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.142
_database_code_depnum_ccdc_archive 'CCDC 974705'