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

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#                                CCDC 
# 
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# 
#  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.
#
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#  fide research purposes only. It may contain copyright material
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data_120916a_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H17 Eu N4 O8 S'
_chemical_formula_weight         625.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.6718(15)
_cell_length_b                   10.0634(15)
_cell_length_c                   12.5704(18)
_cell_angle_alpha                76.287(2)
_cell_angle_beta                 79.545(2)
_cell_angle_gamma                62.738(2)
_cell_volume                     1052.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1543
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      22.67

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_absorpt_coefficient_mu    3.137
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6338
_exptl_absorpt_correction_T_max  0.8848
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5389
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.25
_reflns_number_total             3766
_reflns_number_gt                3296
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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^)+(0.0416P)^2^+0.4247P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3766
_refine_ls_number_parameters     323
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.046
_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
C1 C 0.3770(7) 0.2749(8) 0.6112(5) 0.0290(15) Uani 1 1 d . . .
C2 C 0.4596(7) 0.1563(7) 0.7019(5) 0.0281(15) Uani 1 1 d . . .
C3 C 0.4871(7) 0.0087(7) 0.7091(5) 0.0247(14) Uani 1 1 d . . .
H3 H 0.4527 -0.0171 0.6560 0.030 Uiso 1 1 calc R . .
C4 C 0.5640(7) -0.1016(7) 0.7927(5) 0.0284(15) Uani 1 1 d . . .
C5 C 0.6157(9) -0.0666(8) 0.8715(5) 0.0380(17) Uani 1 1 d . . .
H5 H 0.6674 -0.1425 0.9284 0.046 Uiso 1 1 calc R . .
C6 C 0.5918(10) 0.0813(9) 0.8675(6) 0.047(2) Uani 1 1 d . . .
H6 H 0.6285 0.1056 0.9202 0.056 Uiso 1 1 calc R . .
C7 C 0.5117(8) 0.1919(8) 0.7828(5) 0.0322(16) Uani 1 1 d . . .
H7 H 0.4923 0.2921 0.7799 0.039 Uiso 1 1 calc R . .
C8 C 0.2422(7) 0.7771(7) 0.5093(5) 0.0274(14) Uani 1 1 d . . .
H8 H 0.2881 0.6954 0.5647 0.033 Uiso 1 1 calc R . .
C9 C 0.2429(7) 0.9150(8) 0.5130(5) 0.0317(15) Uani 1 1 d . . .
H9 H 0.2897 0.9239 0.5677 0.038 Uiso 1 1 calc R . .
C10 C 0.1713(7) 1.0370(7) 0.4321(5) 0.0267(15) Uani 1 1 d . . .
H10 H 0.1695 1.1305 0.4311 0.032 Uiso 1 1 calc R . .
C11 C 0.1016(6) 1.0190(7) 0.3521(5) 0.0249(14) Uani 1 1 d . . .
C12 C 0.0175(7) 1.1407(7) 0.2694(5) 0.0246(14) Uani 1 1 d . . .
C13 C -0.1027(9) 1.3536(8) 0.1685(6) 0.0441(19) Uani 1 1 d . . .
H13 H -0.1435 1.4567 0.1392 0.053 Uiso 1 1 calc R . .
C14 C -0.0497(7) 1.1138(7) 0.1930(5) 0.0264(14) Uani 1 1 d . . .
C15 C -0.0416(7) 0.9700(7) 0.1925(5) 0.0262(14) Uani 1 1 d . . .
C16 C -0.1086(8) 0.9386(8) 0.1182(5) 0.0361(17) Uani 1 1 d . . .
H16 H -0.1651 1.0159 0.0639 0.043 Uiso 1 1 calc R . .
C17 C -0.0916(9) 0.7954(8) 0.1249(6) 0.0423(18) Uani 1 1 d . . .
H17 H -0.1358 0.7734 0.0756 0.051 Uiso 1 1 calc R . .
C18 C -0.0063(8) 0.6820(8) 0.2075(5) 0.0316(16) Uani 1 1 d . . .
H18 H 0.0065 0.5836 0.2112 0.038 Uiso 1 1 calc R . .
C19 C 0.0408(7) 0.8487(7) 0.2733(5) 0.0230(13) Uani 1 1 d . . .
C20 C 0.1118(7) 0.8753(7) 0.3548(5) 0.0225(13) Uani 1 1 d . . .
N1 N 0.1815(6) 0.7545(6) 0.4336(4) 0.0269(12) Uani 1 1 d . . .
N2 N -0.0171(7) 1.2911(6) 0.2524(4) 0.0327(13) Uani 1 1 d . . .
N3 N -0.1246(6) 1.2528(6) 0.1300(5) 0.0357(14) Uani 1 1 d . . .
H3A H -0.1766 1.2720 0.0752 0.043 Uiso 1 1 calc R . .
N4 N 0.0566(6) 0.7069(6) 0.2802(4) 0.0279(12) Uani 1 1 d . . .
O1 O 0.3246(6) 0.2374(5) 0.5439(4) 0.0411(12) Uani 1 1 d . . .
O2 O 0.3601(5) 0.4091(5) 0.5996(4) 0.0331(11) Uani 1 1 d . . .
O3 O 0.4438(6) -0.2785(6) 0.7758(5) 0.0585(16) Uani 1 1 d . . .
O4 O 0.7158(5) -0.3498(5) 0.7140(4) 0.0364(11) Uani 1 1 d . . .
O5 O 0.6366(8) -0.3693(6) 0.9086(4) 0.0658(18) Uani 1 1 d . . .
O6 O 0.4421(5) 0.4913(6) 0.3560(4) 0.0347(11) Uani 1 1 d D . .
H6A H 0.487(8) 0.545(7) 0.358(5) 0.052 Uiso 1 1 d D . .
H6B H 0.465(8) 0.458(8) 0.297(4) 0.052 Uiso 1 1 d D . .
O7 O 0.0025(5) 0.5689(5) 0.5730(4) 0.0251(10) Uani 1 1 d . . .
O8 O 0.3251(6) 0.6771(6) 0.0344(4) 0.0501(14) Uani 1 1 d D . .
H8A H 0.414(5) 0.675(9) 0.011(7) 0.075 Uiso 1 1 d D . .
H8B H 0.334(8) 0.600(6) 0.083(6) 0.075 Uiso 1 1 d D . .
S1 S 0.5934(2) -0.2899(2) 0.79883(14) 0.0333(4) Uani 1 1 d . . .
Eu1 Eu 0.19261(3) 0.49167(4) 0.43904(2) 0.02141(12) Uani 1 1 d . . .
H7A H 0.007(9) 0.604(9) 0.622(6) 0.04(2) 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 0.029(3) 0.027(4) 0.031(4) -0.005(3) -0.003(3) -0.012(3)
C2 0.022(3) 0.026(4) 0.033(4) -0.003(3) -0.004(3) -0.008(3)
C3 0.030(3) 0.030(4) 0.018(3) -0.008(3) -0.005(3) -0.013(3)
C4 0.032(3) 0.019(3) 0.029(3) -0.001(3) 0.006(3) -0.011(3)
C5 0.054(4) 0.033(4) 0.027(4) -0.003(3) -0.014(3) -0.015(4)
C6 0.070(5) 0.038(5) 0.036(4) -0.004(4) -0.016(4) -0.023(4)
C7 0.046(4) 0.026(4) 0.031(4) -0.005(3) -0.006(3) -0.020(3)
C8 0.030(3) 0.024(4) 0.033(4) -0.005(3) -0.014(3) -0.011(3)
C9 0.027(3) 0.034(4) 0.036(4) -0.005(3) -0.008(3) -0.013(3)
C10 0.028(3) 0.026(4) 0.033(4) -0.013(3) 0.000(3) -0.015(3)
C11 0.015(3) 0.021(3) 0.033(3) -0.005(3) 0.003(3) -0.004(3)
C12 0.028(3) 0.020(3) 0.029(3) -0.007(3) -0.004(3) -0.011(3)
C13 0.050(5) 0.023(4) 0.055(5) 0.001(4) -0.003(4) -0.016(4)
C14 0.028(3) 0.027(4) 0.026(3) -0.002(3) -0.006(3) -0.013(3)
C15 0.027(3) 0.023(4) 0.024(3) -0.002(3) -0.001(3) -0.008(3)
C16 0.044(4) 0.037(4) 0.028(4) 0.000(3) -0.012(3) -0.018(4)
C17 0.050(4) 0.034(4) 0.050(5) -0.003(4) -0.017(4) -0.022(4)
C18 0.046(4) 0.027(4) 0.032(4) -0.004(3) -0.016(3) -0.021(3)
C19 0.026(3) 0.025(4) 0.024(3) -0.005(3) -0.002(3) -0.016(3)
C20 0.019(3) 0.026(4) 0.024(3) -0.008(3) -0.004(3) -0.008(3)
N1 0.019(3) 0.024(3) 0.033(3) -0.005(2) -0.002(2) -0.005(2)
N2 0.044(3) 0.026(3) 0.033(3) -0.005(3) -0.011(3) -0.017(3)
N3 0.040(3) 0.028(3) 0.036(3) 0.003(3) -0.015(3) -0.012(3)
N4 0.028(3) 0.022(3) 0.034(3) -0.005(2) -0.005(2) -0.010(2)
O1 0.058(3) 0.027(3) 0.042(3) 0.001(2) -0.029(3) -0.015(2)
O2 0.039(3) 0.032(3) 0.038(3) -0.006(2) -0.016(2) -0.020(2)
O3 0.039(3) 0.051(4) 0.097(5) -0.029(3) 0.021(3) -0.031(3)
O4 0.027(2) 0.036(3) 0.050(3) -0.019(2) 0.005(2) -0.014(2)
O5 0.116(5) 0.036(3) 0.042(3) 0.008(3) -0.013(3) -0.034(4)
O6 0.030(2) 0.042(3) 0.044(3) -0.019(2) 0.005(2) -0.024(2)
O7 0.023(2) 0.033(3) 0.028(2) -0.008(2) -0.0024(19) -0.019(2)
O8 0.053(3) 0.046(4) 0.047(3) 0.003(3) -0.007(3) -0.023(3)
S1 0.0443(10) 0.0260(9) 0.0318(9) -0.0071(7) 0.0042(8) -0.0187(8)
Eu1 0.02003(17) 0.01902(19) 0.02724(19) -0.00355(13) -0.00450(12) -0.00958(13)

_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 O2 1.259(8) . ?
C1 O1 1.264(8) . ?
C1 C2 1.474(9) . ?
C1 Eu1 2.868(7) . ?
C2 C3 1.366(9) . ?
C2 C7 1.394(9) . ?
C3 C4 1.365(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(10) . ?
C4 S1 1.767(7) . ?
C5 C6 1.388(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N1 1.315(8) . ?
C8 C9 1.403(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(9) . ?
C10 H10 0.9300 . ?
C11 C20 1.397(9) . ?
C11 C12 1.426(9) . ?
C12 N2 1.364(8) . ?
C12 C14 1.390(9) . ?
C13 N2 1.311(9) . ?
C13 N3 1.332(10) . ?
C13 H13 0.9300 . ?
C14 N3 1.365(8) . ?
C14 C15 1.414(9) . ?
C15 C16 1.392(9) . ?
C15 C19 1.404(9) . ?
C16 C17 1.357(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(10) . ?
C17 H17 0.9300 . ?
C18 N4 1.311(8) . ?
C18 H18 0.9300 . ?
C19 N4 1.346(8) . ?
C19 C20 1.465(8) . ?
C20 N1 1.354(8) . ?
N1 Eu1 2.582(5) . ?
N3 H3A 0.8600 . ?
N4 Eu1 2.589(5) . ?
O1 Eu1 2.436(5) . ?
O2 Eu1 2.558(4) . ?
O3 S1 1.474(6) . ?
O4 S1 1.447(4) . ?
O4 Eu1 2.460(5) 2_656 ?
O5 S1 1.449(6) . ?
O6 Eu1 2.448(4) . ?
O6 H6A 0.84(2) . ?
O6 H6B 0.841(19) . ?
O7 Eu1 2.238(4) . ?
O7 Eu1 2.271(4) 2_566 ?
O7 H7A 0.80(8) . ?
O8 H8A 0.85(2) . ?
O8 H8B 0.84(2) . ?
Eu1 O7 2.271(4) 2_566 ?
Eu1 O4 2.460(5) 2_656 ?
Eu1 Eu1 3.7062(8) 2_566 ?
Eu1 H7A 2.77(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 120.5(6) . . ?
O2 C1 C2 121.7(6) . . ?
O1 C1 C2 117.8(6) . . ?
O2 C1 Eu1 63.1(3) . . ?
O1 C1 Eu1 57.6(3) . . ?
C2 C1 Eu1 173.8(5) . . ?
C3 C2 C7 118.1(6) . . ?
C3 C2 C1 121.1(6) . . ?
C7 C2 C1 120.7(6) . . ?
C4 C3 C2 121.3(6) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.5(6) . . ?
C3 C4 S1 119.2(5) . . ?
C5 C4 S1 120.3(5) . . ?
C4 C5 C6 120.5(7) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 118.1(7) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C6 C7 C2 121.4(7) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
N1 C8 C9 125.1(6) . . ?
N1 C8 H8 117.5 . . ?
C9 C8 H8 117.5 . . ?
C10 C9 C8 117.3(6) . . ?
C10 C9 H9 121.4 . . ?
C8 C9 H9 121.4 . . ?
C9 C10 C11 119.5(6) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C20 118.2(6) . . ?
C10 C11 C12 123.3(6) . . ?
C20 C11 C12 118.5(6) . . ?
N2 C12 C14 109.9(5) . . ?
N2 C12 C11 130.3(6) . . ?
C14 C12 C11 119.8(6) . . ?
N2 C13 N3 112.4(6) . . ?
N2 C13 H13 123.8 . . ?
N3 C13 H13 123.8 . . ?
N3 C14 C12 104.6(6) . . ?
N3 C14 C15 131.9(6) . . ?
C12 C14 C15 123.5(6) . . ?
C16 C15 C19 117.1(6) . . ?
C16 C15 C14 125.3(6) . . ?
C19 C15 C14 117.5(6) . . ?
C17 C16 C15 120.2(7) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 118.5(7) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
N4 C18 C17 123.3(6) . . ?
N4 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
N4 C19 C15 122.6(6) . . ?
N4 C19 C20 117.8(5) . . ?
C15 C19 C20 119.7(6) . . ?
N1 C20 C11 122.9(6) . . ?
N1 C20 C19 116.0(6) . . ?
C11 C20 C19 121.0(6) . . ?
C8 N1 C20 116.9(6) . . ?
C8 N1 Eu1 120.9(4) . . ?
C20 N1 Eu1 122.2(4) . . ?
C13 N2 C12 105.2(6) . . ?
C13 N3 C14 107.9(6) . . ?
C13 N3 H3A 126.0 . . ?
C14 N3 H3A 126.0 . . ?
C18 N4 C19 118.3(5) . . ?
C18 N4 Eu1 120.4(4) . . ?
C19 N4 Eu1 121.3(4) . . ?
C1 O1 Eu1 96.5(4) . . ?
C1 O2 Eu1 90.8(4) . . ?
S1 O4 Eu1 147.2(3) . 2_656 ?
Eu1 O6 H6A 133(5) . . ?
Eu1 O6 H6B 109(5) . . ?
H6A O6 H6B 113(3) . . ?
Eu1 O7 Eu1 110.5(2) . 2_566 ?
Eu1 O7 H7A 125(5) . . ?
Eu1 O7 H7A 124(5) 2_566 . ?
H8A O8 H8B 110(3) . . ?
O4 S1 O5 113.1(3) . . ?
O4 S1 O3 111.5(3) . . ?
O5 S1 O3 113.1(4) . . ?
O4 S1 C4 106.3(3) . . ?
O5 S1 C4 106.2(3) . . ?
O3 S1 C4 105.9(3) . . ?
O7 Eu1 O7 69.5(2) . 2_566 ?
O7 Eu1 O1 93.51(17) . . ?
O7 Eu1 O1 87.71(16) 2_566 . ?
O7 Eu1 O6 144.19(16) . . ?
O7 Eu1 O6 146.24(16) 2_566 . ?
O1 Eu1 O6 91.43(17) . . ?
O7 Eu1 O4 144.36(16) . 2_656 ?
O7 Eu1 O4 75.05(15) 2_566 2_656 ?
O1 Eu1 O4 81.75(16) . 2_656 ?
O6 Eu1 O4 71.44(15) . 2_656 ?
O7 Eu1 O2 80.81(15) . . ?
O7 Eu1 O2 128.14(15) 2_566 . ?
O1 Eu1 O2 51.94(15) . . ?
O6 Eu1 O2 74.57(16) . . ?
O4 Eu1 O2 120.61(15) 2_656 . ?
O7 Eu1 N1 80.97(16) . . ?
O7 Eu1 N1 129.31(16) 2_566 . ?
O1 Eu1 N1 135.60(16) . . ?
O6 Eu1 N1 70.96(16) . . ?
O4 Eu1 N1 126.22(16) 2_656 . ?
O2 Eu1 N1 83.79(15) . . ?
O7 Eu1 N4 97.87(16) . . ?
O7 Eu1 N4 81.30(16) 2_566 . ?
O1 Eu1 N4 160.26(16) . . ?
O6 Eu1 N4 88.74(17) . . ?
O4 Eu1 N4 79.60(16) 2_656 . ?
O2 Eu1 N4 146.00(16) . . ?
N1 Eu1 N4 62.62(17) . . ?
O7 Eu1 C1 85.58(17) . . ?
O7 Eu1 C1 107.89(17) 2_566 . ?
O1 Eu1 C1 25.96(17) . . ?
O6 Eu1 C1 83.57(18) . . ?
O4 Eu1 C1 102.57(17) 2_656 . ?
O2 Eu1 C1 26.04(16) . . ?
N1 Eu1 C1 109.83(18) . . ?
N4 Eu1 C1 170.81(17) . . ?
O7 Eu1 Eu1 35.02(11) . 2_566 ?
O7 Eu1 Eu1 34.44(12) 2_566 2_566 ?
O1 Eu1 Eu1 90.72(12) . 2_566 ?
O6 Eu1 Eu1 177.78(12) . 2_566 ?
O4 Eu1 Eu1 109.43(10) 2_656 2_566 ?
O2 Eu1 Eu1 106.38(10) . 2_566 ?
N1 Eu1 Eu1 107.07(10) . 2_566 ?
N4 Eu1 Eu1 89.43(11) . 2_566 ?
C1 Eu1 Eu1 98.15(13) . 2_566 ?
O7 Eu1 H7A 13.6(16) . . ?
O7 Eu1 H7A 83.0(17) 2_566 . ?
O1 Eu1 H7A 92.7(15) . . ?
O6 Eu1 H7A 130.8(16) . . ?
O4 Eu1 H7A 157.5(16) 2_656 . ?
O2 Eu1 H7A 70.0(16) . . ?
N1 Eu1 H7A 72.2(16) . . ?
N4 Eu1 H7A 102.1(15) . . ?
C1 Eu1 H7A 79.4(15) . . ?
Eu1 Eu1 H7A 48.5(16) 2_566 . ?

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 C1 C2 C3 -175.2(6) . . . . ?
O1 C1 C2 C3 3.9(9) . . . . ?
Eu1 C1 C2 C3 45(4) . . . . ?
O2 C1 C2 C7 4.9(10) . . . . ?
O1 C1 C2 C7 -176.0(6) . . . . ?
Eu1 C1 C2 C7 -135(4) . . . . ?
C7 C2 C3 C4 -0.3(9) . . . . ?
C1 C2 C3 C4 179.8(6) . . . . ?
C2 C3 C4 C5 -0.1(10) . . . . ?
C2 C3 C4 S1 179.0(5) . . . . ?
C3 C4 C5 C6 -0.4(11) . . . . ?
S1 C4 C5 C6 -179.5(6) . . . . ?
C4 C5 C6 C7 1.2(11) . . . . ?
C5 C6 C7 C2 -1.6(11) . . . . ?
C3 C2 C7 C6 1.2(10) . . . . ?
C1 C2 C7 C6 -178.9(6) . . . . ?
N1 C8 C9 C10 1.5(10) . . . . ?
C8 C9 C10 C11 0.4(9) . . . . ?
C9 C10 C11 C20 -2.2(8) . . . . ?
C9 C10 C11 C12 176.3(6) . . . . ?
C10 C11 C12 N2 -2.5(10) . . . . ?
C20 C11 C12 N2 176.0(6) . . . . ?
C10 C11 C12 C14 -179.5(6) . . . . ?
C20 C11 C12 C14 -1.0(9) . . . . ?
N2 C12 C14 N3 0.2(7) . . . . ?
C11 C12 C14 N3 177.7(5) . . . . ?
N2 C12 C14 C15 -176.8(6) . . . . ?
C11 C12 C14 C15 0.8(9) . . . . ?
N3 C14 C15 C16 3.2(11) . . . . ?
C12 C14 C15 C16 179.3(6) . . . . ?
N3 C14 C15 C19 -176.8(6) . . . . ?
C12 C14 C15 C19 -0.7(9) . . . . ?
C19 C15 C16 C17 -0.7(10) . . . . ?
C14 C15 C16 C17 179.3(7) . . . . ?
C15 C16 C17 C18 0.1(11) . . . . ?
C16 C17 C18 N4 1.0(11) . . . . ?
C16 C15 C19 N4 0.3(9) . . . . ?
C14 C15 C19 N4 -179.6(5) . . . . ?
C16 C15 C19 C20 -179.0(6) . . . . ?
C14 C15 C19 C20 1.0(8) . . . . ?
C10 C11 C20 N1 2.3(9) . . . . ?
C12 C11 C20 N1 -176.3(5) . . . . ?
C10 C11 C20 C19 179.8(5) . . . . ?
C12 C11 C20 C19 1.3(8) . . . . ?
N4 C19 C20 N1 -3.0(8) . . . . ?
C15 C19 C20 N1 176.4(5) . . . . ?
N4 C19 C20 C11 179.3(5) . . . . ?
C15 C19 C20 C11 -1.3(9) . . . . ?
C9 C8 N1 C20 -1.5(9) . . . . ?
C9 C8 N1 Eu1 179.5(5) . . . . ?
C11 C20 N1 C8 -0.5(8) . . . . ?
C19 C20 N1 C8 -178.2(5) . . . . ?
C11 C20 N1 Eu1 178.5(4) . . . . ?
C19 C20 N1 Eu1 0.8(7) . . . . ?
N3 C13 N2 C12 -0.4(8) . . . . ?
C14 C12 N2 C13 0.1(7) . . . . ?
C11 C12 N2 C13 -177.1(6) . . . . ?
N2 C13 N3 C14 0.6(8) . . . . ?
C12 C14 N3 C13 -0.5(7) . . . . ?
C15 C14 N3 C13 176.2(7) . . . . ?
C17 C18 N4 C19 -1.4(10) . . . . ?
C17 C18 N4 Eu1 174.9(5) . . . . ?
C15 C19 N4 C18 0.7(9) . . . . ?
C20 C19 N4 C18 -179.9(6) . . . . ?
C15 C19 N4 Eu1 -175.6(4) . . . . ?
C20 C19 N4 Eu1 3.8(7) . . . . ?
O2 C1 O1 Eu1 -5.7(7) . . . . ?
C2 C1 O1 Eu1 175.2(5) . . . . ?
O1 C1 O2 Eu1 5.4(6) . . . . ?
C2 C1 O2 Eu1 -175.5(5) . . . . ?
Eu1 O4 S1 O5 109.5(6) 2_656 . . . ?
Eu1 O4 S1 O3 -19.2(7) 2_656 . . . ?
Eu1 O4 S1 C4 -134.3(5) 2_656 . . . ?
C3 C4 S1 O4 74.7(6) . . . . ?
C5 C4 S1 O4 -106.2(6) . . . . ?
C3 C4 S1 O5 -164.6(5) . . . . ?
C5 C4 S1 O5 14.5(7) . . . . ?
C3 C4 S1 O3 -44.1(6) . . . . ?
C5 C4 S1 O3 135.0(6) . . . . ?
Eu1 O7 Eu1 O7 0.0 2_566 . . 2_566 ?
Eu1 O7 Eu1 O1 -86.2(2) 2_566 . . . ?
Eu1 O7 Eu1 O6 176.4(2) 2_566 . . . ?
Eu1 O7 Eu1 O4 -5.5(4) 2_566 . . 2_656 ?
Eu1 O7 Eu1 O2 -136.8(2) 2_566 . . . ?
Eu1 O7 Eu1 N1 138.1(2) 2_566 . . . ?
Eu1 O7 Eu1 N4 77.6(2) 2_566 . . . ?
Eu1 O7 Eu1 C1 -111.0(2) 2_566 . . . ?
C1 O1 Eu1 O7 -72.4(4) . . . . ?
C1 O1 Eu1 O7 -141.7(4) . . . 2_566 ?
C1 O1 Eu1 O6 72.1(4) . . . . ?
C1 O1 Eu1 O4 143.1(4) . . . 2_656 ?
C1 O1 Eu1 O2 3.1(4) . . . . ?
C1 O1 Eu1 N1 8.3(5) . . . . ?
C1 O1 Eu1 N4 162.4(4) . . . . ?
C1 O1 Eu1 Eu1 -107.3(4) . . . 2_566 ?
C1 O2 Eu1 O7 98.8(4) . . . . ?
C1 O2 Eu1 O7 44.2(4) . . . 2_566 ?
C1 O2 Eu1 O1 -3.0(4) . . . . ?
C1 O2 Eu1 O6 -107.5(4) . . . . ?
C1 O2 Eu1 O4 -50.6(4) . . . 2_656 ?
C1 O2 Eu1 N1 -179.4(4) . . . . ?
C1 O2 Eu1 N4 -170.7(3) . . . . ?
C1 O2 Eu1 Eu1 74.6(4) . . . 2_566 ?
C8 N1 Eu1 O7 75.8(5) . . . . ?
C20 N1 Eu1 O7 -103.1(4) . . . . ?
C8 N1 Eu1 O7 129.7(4) . . . 2_566 ?
C20 N1 Eu1 O7 -49.2(5) . . . 2_566 ?
C8 N1 Eu1 O1 -9.9(6) . . . . ?
C20 N1 Eu1 O1 171.1(4) . . . . ?
C8 N1 Eu1 O6 -81.6(5) . . . . ?
C20 N1 Eu1 O6 99.5(4) . . . . ?
C8 N1 Eu1 O4 -129.5(4) . . . 2_656 ?
C20 N1 Eu1 O4 51.5(5) . . . 2_656 ?
C8 N1 Eu1 O2 -5.8(4) . . . . ?
C20 N1 Eu1 O2 175.3(4) . . . . ?
C8 N1 Eu1 N4 179.6(5) . . . . ?
C20 N1 Eu1 N4 0.7(4) . . . . ?
C8 N1 Eu1 C1 -6.1(5) . . . . ?
C20 N1 Eu1 C1 175.0(4) . . . . ?
C8 N1 Eu1 Eu1 99.5(4) . . . 2_566 ?
C20 N1 Eu1 Eu1 -79.5(4) . . . 2_566 ?
C18 N4 Eu1 O7 -103.0(5) . . . . ?
C19 N4 Eu1 O7 73.1(5) . . . . ?
C18 N4 Eu1 O7 -35.3(5) . . . 2_566 ?
C19 N4 Eu1 O7 140.8(5) . . . 2_566 ?
C18 N4 Eu1 O1 21.6(8) . . . . ?
C19 N4 Eu1 O1 -162.2(5) . . . . ?
C18 N4 Eu1 O6 112.3(5) . . . . ?
C19 N4 Eu1 O6 -71.5(4) . . . . ?
C18 N4 Eu1 O4 40.9(5) . . . 2_656 ?
C19 N4 Eu1 O4 -142.9(5) . . . 2_656 ?
C18 N4 Eu1 O2 171.7(4) . . . . ?
C19 N4 Eu1 O2 -12.1(6) . . . . ?
C18 N4 Eu1 N1 -178.6(5) . . . . ?
C19 N4 Eu1 N1 -2.4(4) . . . . ?
C18 N4 Eu1 C1 145.4(10) . . . . ?
C19 N4 Eu1 C1 -38.4(13) . . . . ?
C18 N4 Eu1 Eu1 -69.0(5) . . . 2_566 ?
C19 N4 Eu1 Eu1 107.2(4) . . . 2_566 ?
O2 C1 Eu1 O7 -78.1(4) . . . . ?
O1 C1 Eu1 O7 107.4(4) . . . . ?
C2 C1 Eu1 O7 64(4) . . . . ?
O2 C1 Eu1 O7 -144.8(4) . . . 2_566 ?
O1 C1 Eu1 O7 40.7(4) . . . 2_566 ?
C2 C1 Eu1 O7 -3(4) . . . 2_566 ?
O2 C1 Eu1 O1 174.5(6) . . . . ?
C2 C1 Eu1 O1 -43(4) . . . . ?
O2 C1 Eu1 O6 67.7(4) . . . . ?
O1 C1 Eu1 O6 -106.8(4) . . . . ?
C2 C1 Eu1 O6 -150(4) . . . . ?
O2 C1 Eu1 O4 137.0(4) . . . 2_656 ?
O1 C1 Eu1 O4 -37.5(4) . . . 2_656 ?
C2 C1 Eu1 O4 -81(4) . . . 2_656 ?
O1 C1 Eu1 O2 -174.5(6) . . . . ?
C2 C1 Eu1 O2 142(4) . . . . ?
O2 C1 Eu1 N1 0.7(4) . . . . ?
O1 C1 Eu1 N1 -173.9(4) . . . . ?
C2 C1 Eu1 N1 143(4) . . . . ?
O2 C1 Eu1 N4 34.4(12) . . . . ?
O1 C1 Eu1 N4 -140.2(10) . . . . ?
C2 C1 Eu1 N4 177(4) . . . . ?
O2 C1 Eu1 Eu1 -110.9(3) . . . 2_566 ?
O1 C1 Eu1 Eu1 74.6(4) . . . 2_566 ?
C2 C1 Eu1 Eu1 31(4) . . . 2_566 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.821
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.152
_database_code_depnum_ccdc_archive 'CCDC 927213'
#######################################################################
#
#                 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_120709a_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H17 Gd N4 O8 S'
_chemical_formula_weight         630.69

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.6724(10)
_cell_length_b                   10.0685(10)
_cell_length_c                   12.6032(13)
_cell_angle_alpha                76.167(2)
_cell_angle_beta                 79.590(2)
_cell_angle_gamma                62.7200(10)
_cell_volume                     1055.63(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4106
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.69

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             618
_exptl_absorpt_coefficient_mu    3.299
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3830
_exptl_absorpt_correction_T_max  0.6204
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5053
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3627
_reflns_number_gt                3413
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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^)+(0.0452P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3627
_refine_ls_number_parameters     319
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0792
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.026
_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
Gd1 Gd 0.69205(2) 0.491876(19) 0.939080(16) 0.02176(10) Uani 1 1 d . . .
S1 S 1.09405(15) -0.29061(12) 1.29779(10) 0.0344(3) Uani 1 1 d . . .
C1 C 0.7432(5) 0.7760(5) 1.0114(4) 0.0310(10) Uani 1 1 d . . .
H1 H 0.7894 0.6947 1.0671 0.037 Uiso 1 1 calc R . .
C2 C 0.7427(5) 0.9141(5) 1.0128(4) 0.0328(11) Uani 1 1 d . . .
H2 H 0.7897 0.9231 1.0672 0.039 Uiso 1 1 calc R . .
C3 C 0.6726(5) 1.0362(6) 0.9334(4) 0.0314(10) Uani 1 1 d . . .
H3 H 0.6711 1.1294 0.9328 0.038 Uiso 1 1 calc R . .
C4 C 0.6028(5) 1.0181(5) 0.8528(4) 0.0244(9) Uani 1 1 d . . .
C5 C 0.5176(5) 1.1393(5) 0.7692(4) 0.0282(10) Uani 1 1 d . . .
C6 C 0.3995(6) 1.3511(5) 0.6691(4) 0.0386(12) Uani 1 1 d . . .
H6 H 0.3592 1.4543 0.6399 0.046 Uiso 1 1 calc R . .
C7 C 0.4505(5) 1.1135(5) 0.6932(4) 0.0292(10) Uani 1 1 d . . .
C8 C 0.4597(5) 0.9684(5) 0.6912(4) 0.0273(9) Uani 1 1 d . . .
C9 C 0.3916(6) 0.9384(5) 0.6162(4) 0.0357(11) Uani 1 1 d . . .
H9 H 0.3358 1.0155 0.5615 0.043 Uiso 1 1 calc R . .
C10 C 0.4086(6) 0.7933(6) 0.6250(4) 0.0399(12) Uani 1 1 d . . .
H10 H 0.3644 0.7710 0.5760 0.048 Uiso 1 1 calc R . .
C11 C 0.4919(6) 0.6809(5) 0.7069(4) 0.0358(11) Uani 1 1 d . . .
H11 H 0.5037 0.5829 0.7108 0.043 Uiso 1 1 calc R . .
C12 C 0.5413(5) 0.8484(5) 0.7734(4) 0.0252(9) Uani 1 1 d . . .
C13 C 0.6110(4) 0.8733(5) 0.8561(4) 0.0227(9) Uani 1 1 d . . .
C14 C 0.8767(5) 0.2756(5) 1.1083(4) 0.0270(10) Uani 1 1 d . . .
C15 C 0.9598(5) 0.1565(5) 1.2020(4) 0.0261(9) Uani 1 1 d . . .
C16 C 1.0112(6) 0.1939(5) 1.2823(4) 0.0348(11) Uani 1 1 d . . .
H16 H 0.9927 0.2937 1.2797 0.042 Uiso 1 1 calc R . .
C17 C 1.0907(7) 0.0794(6) 1.3665(5) 0.0468(14) Uani 1 1 d . . .
H17 H 1.1265 0.1033 1.4197 0.056 Uiso 1 1 calc R . .
C18 C 1.1166(6) -0.0665(6) 1.3719(4) 0.0391(12) Uani 1 1 d . . .
H18 H 1.1691 -0.1416 1.4288 0.047 Uiso 1 1 calc R . .
C19 C 1.0646(5) -0.1032(5) 1.2925(4) 0.0277(10) Uani 1 1 d . . .
C20 C 0.9867(5) 0.0090(5) 1.2075(4) 0.0302(10) Uani 1 1 d . . .
H20 H 0.9525 -0.0159 1.1539 0.036 Uiso 1 1 calc R . .
O1 O 0.8234(4) 0.2383(4) 1.0426(3) 0.0424(9) Uani 1 1 d . . .
O2 O 0.8596(4) 0.4105(3) 1.0986(3) 0.0334(7) Uani 1 1 d . . .
O3 O 0.9461(4) -0.2793(4) 1.2753(4) 0.0547(11) Uani 1 1 d . . .
O4 O 1.1377(6) -0.3718(4) 1.4065(3) 0.0674(13) Uani 1 1 d . . .
O5 O 1.2159(4) -0.3501(3) 1.2122(3) 0.0355(8) Uani 1 1 d . . .
O6 O 0.9395(4) 0.4929(4) 0.8535(3) 0.0387(8) Uani 1 1 d D . .
H6A H 0.998(5) 0.428(5) 0.815(4) 0.058 Uiso 1 1 d D . .
H6B H 0.993(5) 0.529(6) 0.874(5) 0.058 Uiso 1 1 d D . .
O7 O 0.5028(3) 0.5691(3) 1.0729(2) 0.0263(6) Uani 1 1 d . . .
H7 H 0.5038 0.6190 1.1258 0.032 Uiso 1 1 calc R . .
O8 O 0.1754(5) 0.3218(4) 0.4657(3) 0.0493(10) Uani 1 1 d D . .
H8A H 0.153(7) 0.415(3) 0.433(5) 0.074 Uiso 1 1 d D . .
H8B H 0.097(5) 0.323(6) 0.510(5) 0.074 Uiso 1 1 d D . .
N1 N 0.6813(4) 0.7541(4) 0.9353(3) 0.0253(8) Uani 1 1 d . . .
N2 N 0.4844(5) 1.2901(4) 0.7534(4) 0.0360(9) Uani 1 1 d . . .
N3 N 0.3754(5) 1.2514(4) 0.6282(3) 0.0349(9) Uani 1 1 d . . .
H3A H 0.3239 1.2707 0.5732 0.042 Uiso 1 1 calc R . .
N4 N 0.5565(4) 0.7053(4) 0.7809(3) 0.0281(8) 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
Gd1 0.01951(13) 0.01926(14) 0.02976(15) -0.00465(9) -0.00474(9) -0.01008(9)
S1 0.0447(7) 0.0243(6) 0.0350(7) -0.0070(5) 0.0048(5) -0.0177(5)
C1 0.026(2) 0.028(2) 0.038(3) -0.004(2) -0.0092(19) -0.0087(18)
C2 0.031(2) 0.037(3) 0.038(3) -0.013(2) -0.006(2) -0.017(2)
C3 0.027(2) 0.031(2) 0.041(3) -0.010(2) 0.000(2) -0.0162(18)
C4 0.019(2) 0.022(2) 0.031(2) -0.0055(18) 0.0007(17) -0.0091(16)
C5 0.030(2) 0.027(2) 0.032(2) -0.007(2) 0.0009(19) -0.0170(18)
C6 0.053(3) 0.017(2) 0.044(3) 0.002(2) -0.009(2) -0.015(2)
C7 0.029(2) 0.027(2) 0.031(2) -0.0021(19) -0.0029(19) -0.0128(18)
C8 0.027(2) 0.027(2) 0.028(2) -0.0049(19) -0.0018(18) -0.0125(17)
C9 0.038(3) 0.030(2) 0.039(3) 0.002(2) -0.013(2) -0.015(2)
C10 0.055(3) 0.040(3) 0.039(3) -0.004(2) -0.017(2) -0.029(2)
C11 0.043(3) 0.030(2) 0.044(3) -0.005(2) -0.016(2) -0.021(2)
C12 0.021(2) 0.024(2) 0.033(2) -0.0065(19) -0.0015(18) -0.0116(17)
C13 0.0179(19) 0.024(2) 0.026(2) -0.0065(18) 0.0000(17) -0.0089(16)
C14 0.023(2) 0.026(2) 0.033(3) -0.0043(19) -0.0056(18) -0.0111(17)
C15 0.024(2) 0.022(2) 0.031(2) -0.0023(18) -0.0048(18) -0.0097(17)
C16 0.047(3) 0.030(2) 0.034(3) -0.004(2) -0.009(2) -0.021(2)
C17 0.070(4) 0.041(3) 0.041(3) -0.005(2) -0.026(3) -0.028(3)
C18 0.054(3) 0.036(3) 0.029(3) 0.003(2) -0.016(2) -0.020(2)
C19 0.028(2) 0.023(2) 0.031(2) -0.0066(19) -0.0002(19) -0.0105(17)
C20 0.031(2) 0.034(2) 0.033(3) -0.009(2) -0.004(2) -0.0180(19)
O1 0.057(2) 0.0261(17) 0.049(2) 0.0004(16) -0.0291(18) -0.0166(15)
O2 0.0316(17) 0.0233(16) 0.049(2) -0.0015(14) -0.0153(15) -0.0131(13)
O3 0.039(2) 0.047(2) 0.090(3) -0.033(2) 0.018(2) -0.0272(17)
O4 0.125(4) 0.034(2) 0.042(2) 0.0045(18) -0.015(2) -0.037(2)
O5 0.0319(17) 0.0349(17) 0.045(2) -0.0199(15) 0.0010(14) -0.0146(13)
O6 0.0299(18) 0.045(2) 0.055(2) -0.0229(18) 0.0018(16) -0.0229(15)
O7 0.0247(15) 0.0292(15) 0.0347(17) -0.0143(13) -0.0018(12) -0.0161(12)
O8 0.052(2) 0.040(2) 0.049(2) -0.0009(18) -0.0055(19) -0.0166(18)
N1 0.0213(17) 0.0236(18) 0.032(2) -0.0066(16) -0.0032(15) -0.0098(14)
N2 0.044(2) 0.0222(19) 0.047(3) -0.0055(18) -0.0073(19) -0.0173(17)
N3 0.040(2) 0.028(2) 0.034(2) 0.0044(17) -0.0118(18) -0.0142(17)
N4 0.033(2) 0.0264(19) 0.031(2) -0.0044(16) -0.0072(16) -0.0169(16)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O7 2.238(3) . ?
Gd1 O7 2.271(3) 2_667 ?
Gd1 O1 2.422(3) . ?
Gd1 O6 2.444(3) . ?
Gd1 O5 2.447(3) 2_757 ?
Gd1 O2 2.552(3) . ?
Gd1 N4 2.574(4) . ?
Gd1 N1 2.583(3) . ?
Gd1 C14 2.841(5) . ?
Gd1 Gd1 3.6999(5) 2_667 ?
S1 O4 1.442(4) . ?
S1 O5 1.454(3) . ?
S1 O3 1.457(4) . ?
S1 C19 1.761(4) . ?
C1 N1 1.325(6) . ?
C1 C2 1.392(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.366(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.403(6) . ?
C3 H3 0.9300 . ?
C4 C13 1.414(6) . ?
C4 C5 1.434(6) . ?
C5 N2 1.371(5) . ?
C5 C7 1.379(6) . ?
C6 N2 1.311(7) . ?
C6 N3 1.354(6) . ?
C6 H6 0.9300 . ?
C7 N3 1.369(6) . ?
C7 C8 1.429(6) . ?
C8 C9 1.401(6) . ?
C8 C12 1.406(6) . ?
C9 C10 1.372(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(7) . ?
C10 H10 0.9300 . ?
C11 N4 1.334(6) . ?
C11 H11 0.9300 . ?
C12 N4 1.361(5) . ?
C12 C13 1.463(6) . ?
C13 N1 1.350(6) . ?
C14 O1 1.254(6) . ?
C14 O2 1.268(5) . ?
C14 C15 1.504(6) . ?
C15 C20 1.372(6) . ?
C15 C16 1.396(6) . ?
C16 C17 1.393(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.359(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(7) . ?
C20 H20 0.9300 . ?
O5 Gd1 2.447(3) 2_757 ?
O6 H6A 0.835(19) . ?
O6 H6B 0.855(19) . ?
O7 Gd1 2.271(3) 2_667 ?
O7 H7 0.9300 . ?
O8 H8A 0.867(19) . ?
O8 H8B 0.853(19) . ?
N3 H3A 0.8600 . ?

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
O7 Gd1 O7 69.72(11) . 2_667 ?
O7 Gd1 O1 93.67(12) . . ?
O7 Gd1 O1 87.46(11) 2_667 . ?
O7 Gd1 O6 144.61(10) . . ?
O7 Gd1 O6 145.50(10) 2_667 . ?
O1 Gd1 O6 92.01(13) . . ?
O7 Gd1 O5 144.69(11) . 2_757 ?
O7 Gd1 O5 75.15(10) 2_667 2_757 ?
O1 Gd1 O5 81.23(12) . 2_757 ?
O6 Gd1 O5 70.70(11) . 2_757 ?
O7 Gd1 O2 80.68(10) . . ?
O7 Gd1 O2 128.35(11) 2_667 . ?
O1 Gd1 O2 52.50(10) . . ?
O6 Gd1 O2 75.34(12) . . ?
O5 Gd1 O2 120.44(10) 2_757 . ?
O7 Gd1 N4 98.04(11) . . ?
O7 Gd1 N4 81.19(11) 2_667 . ?
O1 Gd1 N4 159.70(12) . . ?
O6 Gd1 N4 88.00(12) . . ?
O5 Gd1 N4 79.63(11) 2_757 . ?
O2 Gd1 N4 145.96(10) . . ?
O7 Gd1 N1 80.54(10) . . ?
O7 Gd1 N1 129.58(10) 2_667 . ?
O1 Gd1 N1 135.41(11) . . ?
O6 Gd1 N1 71.12(11) . . ?
O5 Gd1 N1 126.76(11) 2_757 . ?
O2 Gd1 N1 83.03(10) . . ?
N4 Gd1 N1 63.37(11) . . ?
O7 Gd1 C14 85.89(12) . . ?
O7 Gd1 C14 107.88(12) 2_667 . ?
O1 Gd1 C14 26.03(12) . . ?
O6 Gd1 C14 84.12(13) . . ?
O5 Gd1 C14 101.91(12) 2_757 . ?
O2 Gd1 C14 26.51(11) . . ?
N4 Gd1 C14 170.91(12) . . ?
N1 Gd1 C14 109.54(12) . . ?
O7 Gd1 Gd1 35.16(7) . 2_667 ?
O7 Gd1 Gd1 34.56(7) 2_667 2_667 ?
O1 Gd1 Gd1 90.66(9) . 2_667 ?
O6 Gd1 Gd1 177.33(9) . 2_667 ?
O5 Gd1 Gd1 109.65(8) 2_757 2_667 ?
O2 Gd1 Gd1 106.44(8) . 2_667 ?
N4 Gd1 Gd1 89.46(9) . 2_667 ?
N1 Gd1 Gd1 106.96(8) . 2_667 ?
C14 Gd1 Gd1 98.35(9) . 2_667 ?
O4 S1 O5 113.1(2) . . ?
O4 S1 O3 112.7(3) . . ?
O5 S1 O3 111.2(2) . . ?
O4 S1 C19 106.6(2) . . ?
O5 S1 C19 106.6(2) . . ?
O3 S1 C19 106.1(2) . . ?
N1 C1 C2 123.6(4) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 118.6(4) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C3 C4 C13 118.5(4) . . ?
C3 C4 C5 124.0(4) . . ?
C13 C4 C5 117.4(4) . . ?
N2 C5 C7 110.6(4) . . ?
N2 C5 C4 128.5(4) . . ?
C7 C5 C4 120.9(4) . . ?
N2 C6 N3 114.5(4) . . ?
N2 C6 H6 122.8 . . ?
N3 C6 H6 122.8 . . ?
N3 C7 C5 106.1(4) . . ?
N3 C7 C8 130.2(4) . . ?
C5 C7 C8 123.7(4) . . ?
C9 C8 C12 118.4(4) . . ?
C9 C8 C7 125.2(4) . . ?
C12 C8 C7 116.3(4) . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N4 C11 C10 123.5(4) . . ?
N4 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
N4 C12 C8 121.9(4) . . ?
N4 C12 C13 117.1(4) . . ?
C8 C12 C13 121.1(4) . . ?
N1 C13 C4 121.8(4) . . ?
N1 C13 C12 117.6(4) . . ?
C4 C13 C12 120.5(4) . . ?
O1 C14 O2 121.7(4) . . ?
O1 C14 C15 118.4(4) . . ?
O2 C14 C15 119.9(4) . . ?
O1 C14 Gd1 58.0(2) . . ?
O2 C14 Gd1 63.9(2) . . ?
C15 C14 Gd1 173.7(3) . . ?
C20 C15 C16 119.9(4) . . ?
C20 C15 C14 119.3(4) . . ?
C16 C15 C14 120.9(4) . . ?
C17 C16 C15 119.0(4) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 119.9(5) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 S1 121.1(4) . . ?
C20 C19 S1 118.9(3) . . ?
C15 C20 C19 120.3(4) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C14 O1 Gd1 96.0(3) . . ?
C14 O2 Gd1 89.6(3) . . ?
S1 O5 Gd1 147.7(2) . 2_757 ?
Gd1 O6 H6A 119(4) . . ?
Gd1 O6 H6B 128(4) . . ?
H6A O6 H6B 109(3) . . ?
Gd1 O7 Gd1 110.28(11) . 2_667 ?
Gd1 O7 H7 124.9 . . ?
Gd1 O7 H7 124.9 2_667 . ?
H8A O8 H8B 107(3) . . ?
C1 N1 C13 118.1(4) . . ?
C1 N1 Gd1 121.1(3) . . ?
C13 N1 Gd1 120.8(3) . . ?
C6 N2 C5 103.6(4) . . ?
C6 N3 C7 105.3(4) . . ?
C6 N3 H3A 127.4 . . ?
C7 N3 H3A 127.4 . . ?
C11 N4 C12 117.9(4) . . ?
C11 N4 Gd1 121.0(3) . . ?
C12 N4 Gd1 121.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         2.142
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.131
_database_code_depnum_ccdc_archive 'CCDC 927214'