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

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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H14 Cd N2 O12 S Sm,1(O)'
_chemical_formula_sum            'C15 H14 Cd N2 O13 S Sm'
_chemical_formula_weight         725.09

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'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.8213(18)
_cell_length_b                   9.1383(18)
_cell_length_c                   13.398(3)
_cell_angle_alpha                86.62(3)
_cell_angle_beta                 89.74(3)
_cell_angle_gamma                74.37(3)
_cell_volume                     1038.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3992
_cell_measurement_theta_min      3.0464
_cell_measurement_theta_max      27.4083

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    3.998
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6929
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3542
_reflns_number_gt                3415
_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    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1191P)²+2.9621P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3542
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1845
_refine_ls_wR_factor_gt          0.1820
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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
Sm Sm 0.21188(4) 0.81422(4) 0.50826(3) 0.0250(2) Uani 1 1 d . . .
Cd Cd 0.36530(7) 0.33444(7) 0.28486(5) 0.0283(3) Uani 1 1 d . . .
S S 0.2908(3) 0.9419(3) 0.70401(17) 0.0323(5) Uani 1 1 d . . .
O1 O 0.0977(7) 0.6162(7) 0.5732(5) 0.0383(16) Uani 1 1 d . . .
O1W O 0.0772(9) 0.7794(8) 0.3530(6) 0.0471(18) Uani 1 1 d . . .
H1WA H 0.0937 0.6846 0.3449 0.071 Uiso 1 1 d R . .
H1WB H -0.0214 0.8199 0.3579 0.071 Uiso 1 1 d R . .
O2 O -0.0784(7) 0.9069(6) 0.5459(5) 0.0308(13) Uani 1 1 d . . .
O2W O 0.4137(7) 0.8569(7) 0.3970(5) 0.0351(14) Uani 1 1 d . . .
H2WA H 0.5033 0.7946 0.4137 0.053 Uiso 1 1 d R . .
H2WB H 0.3911 0.8431 0.3364 0.053 Uiso 1 1 d R . .
O3 O -0.2847(7) 0.8396(8) 0.6170(6) 0.0436(18) Uani 1 1 d . . .
O3W O 0.7004(11) 0.6682(11) 0.3709(11) 0.105(5) Uani 1 1 d . . .
O4 O -0.0972(7) 0.5548(7) 0.6619(5) 0.0352(14) Uani 1 1 d . . .
O5 O 0.5388(7) 0.3641(6) 0.4091(5) 0.0294(13) Uani 1 1 d . . .
O6 O 0.3392(7) 0.5742(7) 0.4186(5) 0.0330(13) Uani 1 1 d . . .
O7 O 0.1810(8) 0.8447(8) 0.6904(5) 0.0406(15) Uani 1 1 d . . .
O8 O 0.3488(8) 0.9680(7) 0.6011(5) 0.0369(14) Uani 1 1 d . . .
O9 O 0.4253(8) 0.8601(7) 0.7694(5) 0.0382(15) Uani 1 1 d . . .
O10 O 0.2062(9) 1.0869(9) 0.7450(6) 0.056(2) Uani 1 1 d . . .
N1 N 0.2443(10) 0.2776(10) 0.1412(6) 0.0404(19) Uani 1 1 d . . .
N2 N 0.3599(10) 0.5269(9) 0.1640(6) 0.0394(19) Uani 1 1 d . . .
C1 C 0.1906(15) 0.1560(14) 0.1330(11) 0.065(3) Uani 1 1 d . . .
H1 H 0.1951 0.0902 0.1892 0.078 Uiso 1 1 calc R . .
C2 C 0.1284(16) 0.1219(17) 0.0453(11) 0.072(4) Uani 1 1 d . . .
H2 H 0.0968 0.0331 0.0419 0.086 Uiso 1 1 calc R . .
C3 C 0.1148(15) 0.2218(19) -0.0356(11) 0.081(5) Uani 1 1 d . . .
H3 H 0.0679 0.2038 -0.0939 0.097 Uiso 1 1 calc R . .
C4 C 0.1706(13) 0.3523(15) -0.0327(8) 0.053(3) Uani 1 1 d . . .
C5 C 0.1627(17) 0.465(2) -0.1136(9) 0.083(5) Uani 1 1 d . . .
H5 H 0.1161 0.4542 -0.1737 0.100 Uiso 1 1 calc R . .
C6 C 0.2193(16) 0.585(2) -0.1055(9) 0.073(4) Uani 1 1 d . . .
H6 H 0.2129 0.6532 -0.1605 0.087 Uiso 1 1 calc R . .
C7 C 0.2905(13) 0.6117(13) -0.0141(8) 0.053(3) Uani 1 1 d . . .
C8 C 0.3523(16) 0.7344(14) 0.0003(10) 0.064(3) Uani 1 1 d . . .
H8 H 0.3518 0.8045 -0.0530 0.077 Uiso 1 1 calc R . .
C9 C 0.4142(16) 0.7548(14) 0.0915(12) 0.070(4) Uani 1 1 d . . .
H9 H 0.4540 0.8380 0.0989 0.085 Uiso 1 1 calc R . .
C10 C 0.4172(15) 0.6471(12) 0.1752(10) 0.056(3) Uani 1 1 d . . .
H10 H 0.4586 0.6609 0.2365 0.067 Uiso 1 1 calc R . .
C11 C 0.2971(11) 0.5106(11) 0.0722(7) 0.040(2) Uani 1 1 d . . .
C12 C 0.2323(11) 0.3770(13) 0.0629(7) 0.042(2) Uani 1 1 d . . .
C13 C 0.4645(9) 0.4844(9) 0.4519(6) 0.0249(17) Uani 1 1 d . . .
C14 C -0.0377(10) 0.6452(9) 0.6097(7) 0.0306(19) Uani 1 1 d . . .
C15 C -0.1425(10) 0.8121(10) 0.5881(6) 0.0296(18) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm O2W 2.414(6) . ?
Sm O1 2.415(6) . ?
Sm O8 2.473(6) . ?
Sm O7 2.478(7) . ?
Sm O1W 2.479(8) . ?
Sm O2 2.530(6) . ?
Sm O6 2.546(6) . ?
Sm O2 2.565(5) 2_576 ?
Sm O5 2.569(6) 2_666 ?
Sm S 3.088(2) . ?
Cd O3 2.262(6) 2_566 ?
Cd N2 2.310(7) . ?
Cd O9 2.339(6) 2_666 ?
Cd O5 2.342(6) . ?
Cd N1 2.355(8) . ?
Cd O4 2.431(6) 2_566 ?
Cd O6 2.873(6) . ?
S O10 1.471(7) . ?
S O9 1.479(7) . ?
S O8 1.497(6) . ?
S O7 1.498(7) . ?
O1 C14 1.255(10) . ?
O2 C15 1.261(11) . ?
O2 Sm 2.565(5) 2_576 ?
O3 C15 1.275(11) . ?
O3 Cd 2.262(6) 2_566 ?
O4 C14 1.269(11) . ?
O4 Cd 2.431(6) 2_566 ?
O5 C13 1.285(10) . ?
O5 Sm 2.569(6) 2_666 ?
O6 C13 1.252(10) . ?
O9 Cd 2.339(6) 2_666 ?
N1 C1 1.331(14) . ?
N1 C12 1.332(14) . ?
N2 C10 1.344(14) . ?
N2 C11 1.384(13) . ?
C1 C2 1.385(17) . ?
C2 C3 1.36(2) . ?
C3 C4 1.41(2) . ?
C4 C5 1.44(2) . ?
C4 C12 1.447(14) . ?
C5 C6 1.33(2) . ?
C6 C7 1.44(2) . ?
C7 C8 1.40(2) . ?
C7 C11 1.428(13) . ?
C8 C9 1.38(2) . ?
C9 C10 1.442(16) . ?
C11 C12 1.492(15) . ?
C13 C13 1.510(17) 2_666 ?
C14 C15 1.567(12) . ?

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
O2W Sm O1 141.7(2) . . ?
O2W Sm O8 74.9(2) . . ?
O1 Sm O8 128.4(2) . . ?
O2W Sm O7 130.1(2) . . ?
O1 Sm O7 73.6(2) . . ?
O8 Sm O7 57.2(2) . . ?
O2W Sm O1W 84.7(3) . . ?
O1 Sm O1W 82.0(3) . . ?
O8 Sm O1W 148.7(2) . . ?
O7 Sm O1W 144.5(2) . . ?
O2W Sm O2 143.1(2) . . ?
O1 Sm O2 66.04(19) . . ?
O8 Sm O2 107.5(2) . . ?
O7 Sm O2 71.3(2) . . ?
O1W Sm O2 75.4(2) . . ?
O2W Sm O6 69.6(2) . . ?
O1 Sm O6 72.3(2) . . ?
O8 Sm O6 126.8(2) . . ?
O7 Sm O6 128.4(2) . . ?
O1W Sm O6 64.1(2) . . ?
O2 Sm O6 124.8(2) . . ?
O2W Sm O2 82.2(2) . 2_576 ?
O1 Sm O2 129.8(2) . 2_576 ?
O8 Sm O2 73.9(2) . 2_576 ?
O7 Sm O2 96.1(2) . 2_576 ?
O1W Sm O2 80.1(2) . 2_576 ?
O2 Sm O2 64.2(2) . 2_576 ?
O6 Sm O2 135.5(2) . 2_576 ?
O2W Sm O5 78.4(2) . 2_666 ?
O1 Sm O5 81.9(2) . 2_666 ?
O8 Sm O5 71.3(2) . 2_666 ?
O7 Sm O5 74.1(2) . 2_666 ?
O1W Sm O5 127.9(2) . 2_666 ?
O2 Sm O5 138.0(2) . 2_666 ?
O6 Sm O5 63.81(19) . 2_666 ?
O2 Sm O5 143.48(19) 2_576 2_666 ?
O2W Sm S 102.44(17) . . ?
O1 Sm S 100.94(18) . . ?
O8 Sm S 28.59(15) . . ?
O7 Sm S 28.63(15) . . ?
O1W Sm S 162.47(17) . . ?
O2 Sm S 89.88(16) . . ?
O6 Sm S 133.33(15) . . ?
O2 Sm S 85.02(15) 2_576 . ?
O5 Sm S 69.53(14) 2_666 . ?
O3 Cd N2 160.1(3) 2_566 . ?
O3 Cd O9 89.5(2) 2_566 2_666 ?
N2 Cd O9 101.3(2) . 2_666 ?
O3 Cd O5 91.8(3) 2_566 . ?
N2 Cd O5 105.4(3) . . ?
O9 Cd O5 86.2(2) 2_666 . ?
O3 Cd N1 92.7(3) 2_566 . ?
N2 Cd N1 72.7(3) . . ?
O9 Cd N1 81.5(3) 2_666 . ?
O5 Cd N1 166.9(2) . . ?
O3 Cd O4 70.6(2) 2_566 2_566 ?
N2 Cd O4 94.1(2) . 2_566 ?
O9 Cd O4 155.1(2) 2_666 2_566 ?
O5 Cd O4 108.6(2) . 2_566 ?
N1 Cd O4 84.5(3) . 2_566 ?
O3 Cd O6 101.5(2) 2_566 . ?
N2 Cd O6 83.1(2) . . ?
O9 Cd O6 134.3(2) 2_666 . ?
O5 Cd O6 49.55(18) . . ?
N1 Cd O6 140.9(2) . . ?
O4 Cd O6 66.7(2) 2_566 . ?
O10 S O9 110.9(4) . . ?
O10 S O8 110.8(4) . . ?
O9 S O8 109.5(4) . . ?
O10 S O7 110.4(5) . . ?
O9 S O7 110.5(4) . . ?
O8 S O7 104.6(4) . . ?
O10 S Sm 126.7(3) . . ?
O9 S Sm 122.4(3) . . ?
O8 S Sm 52.2(3) . . ?
O7 S Sm 52.4(3) . . ?
C14 O1 Sm 122.2(5) . . ?
C15 O2 Sm 117.3(5) . . ?
C15 O2 Sm 126.9(5) . 2_576 ?
Sm O2 Sm 115.8(2) . 2_576 ?
C15 O3 Cd 120.6(5) . 2_566 ?
C14 O4 Cd 114.6(5) . 2_566 ?
C13 O5 Cd 104.9(5) . . ?
C13 O5 Sm 119.8(5) . 2_666 ?
Cd O5 Sm 133.5(2) . 2_666 ?
C13 O6 Sm 120.1(5) . . ?
C13 O6 Cd 80.9(5) . . ?
Sm O6 Cd 158.2(3) . . ?
S O7 Sm 98.9(3) . . ?
S O8 Sm 99.2(3) . . ?
S O9 Cd 123.0(4) . 2_666 ?
C1 N1 C12 119.1(10) . . ?
C1 N1 Cd 125.4(8) . . ?
C12 N1 Cd 115.5(7) . . ?
C10 N2 C11 118.8(9) . . ?
C10 N2 Cd 125.4(8) . . ?
C11 N2 Cd 115.7(6) . . ?
N1 C1 C2 123.7(14) . . ?
C3 C2 C1 118.2(14) . . ?
C2 C3 C4 121.3(11) . . ?
C3 C4 C5 126.0(13) . . ?
C3 C4 C12 115.7(11) . . ?
C5 C4 C12 118.2(13) . . ?
C6 C5 C4 122.6(12) . . ?
C5 C6 C7 122.1(12) . . ?
C8 C7 C11 114.6(11) . . ?
C8 C7 C6 125.5(12) . . ?
C11 C7 C6 119.8(12) . . ?
C9 C8 C7 121.9(11) . . ?
C8 C9 C10 120.1(12) . . ?
N2 C10 C9 119.7(12) . . ?
N2 C11 C7 124.8(10) . . ?
N2 C11 C12 117.3(8) . . ?
C7 C11 C12 117.9(9) . . ?
N1 C12 C4 121.9(10) . . ?
N1 C12 C11 118.6(8) . . ?
C4 C12 C11 119.2(10) . . ?
O6 C13 O5 123.8(8) . . ?
O6 C13 C13 119.6(9) . 2_666 ?
O5 C13 C13 116.6(8) . 2_666 ?
O1 C14 O4 127.1(8) . . ?
O1 C14 C15 115.5(8) . . ?
O4 C14 C15 117.3(7) . . ?
O2 C15 O3 126.2(8) . . ?
O2 C15 C14 117.6(7) . . ?
O3 C15 C14 116.2(8) . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         2.272
_refine_diff_density_min         -2.133
_refine_diff_density_rms         0.293
_database_code_depnum_ccdc_archive 'CCDC 969785'
#######################################################################
#
#                 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_eu

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H14 Cd N2 O12 S Eu,1(O)'
_chemical_formula_sum            'C15 H14 Cd Eu N2 O13 S'
_chemical_formula_weight         726.70

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'
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'
Cd Cd -0.8075 1.2024 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.6945(17)
_cell_length_b                   8.9967(18)
_cell_length_c                   13.246(3)
_cell_angle_alpha                86.66(3)
_cell_angle_beta                 89.75(3)
_cell_angle_gamma                74.51(3)
_cell_volume                     996.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4526
_cell_measurement_theta_min      6.16
_cell_measurement_theta_max      55.19

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      0.2
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             698
_exptl_absorpt_coefficient_mu    4.365
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9846
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4526
_reflns_number_gt                3762
_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    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0610P)²+5.7970P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4526
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1224
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_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
Eu Eu 0.28803(4) 0.68572(4) 0.99147(3) 0.01798(13) Uani 1 1 d . . .
Cd Cd -0.13521(6) 0.83519(6) 0.78527(4) 0.02106(15) Uani 1 1 d . . .
S S 0.2095(2) 0.5584(2) 0.79627(14) 0.0240(4) Uani 1 1 d . . .
O1 O -0.4040(6) 0.9456(6) 0.8380(4) 0.0263(11) Uani 1 1 d . . .
O1W O 0.4225(7) 0.7191(7) 1.1475(5) 0.0345(13) Uani 1 1 d . . .
H1WA H 0.5134 0.6529 1.1524 0.052 Uiso 1 1 d R . .
H1WB H 0.4351 0.8100 1.1470 0.052 Uiso 1 1 d R . .
O2 O -0.2157(6) 0.6587(6) 0.8824(5) 0.0336(14) Uani 1 1 d . . .
O2W O 0.0866(7) 0.6445(6) 1.1029(4) 0.0283(12) Uani 1 1 d . . .
HA H 0.0571 0.5643 1.0865 0.042 Uiso 1 1 d R . .
HB H 0.1224 0.6288 1.1647 0.042 Uiso 1 1 d R . .
O3 O 0.0390(6) 0.8624(5) 0.9101(4) 0.0230(10) Uani 1 1 d . . .
O3W O -0.1992(10) 0.8335(10) 1.1312(11) 0.096(4) Uani 1 1 d G . .
H3WA H -0.2363 0.7759 1.1723 0.145 Uiso 1 1 d G . .
H3WB H -0.2758 0.9017 1.1024 0.145 Uiso 1 1 d G . .
O4 O -0.1615(6) 1.0744(6) 0.9192(4) 0.0245(11) Uani 1 1 d . . .
O5 O 0.4013(6) 0.8847(6) 0.9278(5) 0.0311(12) Uani 1 1 d . . .
O6 O 0.5790(6) 0.5922(5) 0.9547(4) 0.0226(10) Uani 1 1 d . . .
O7 O 0.3197(7) 0.6547(7) 0.8099(4) 0.0335(13) Uani 1 1 d . . .
O8 O 0.1528(7) 0.5302(6) 0.9001(4) 0.0285(12) Uani 1 1 d . . .
O9 O 0.0762(6) 0.6395(6) 0.7307(4) 0.0294(12) Uani 1 1 d . . .
O10 O 0.2921(8) 0.4124(7) 0.7552(5) 0.0429(16) Uani 1 1 d . . .
N1 N -0.2563(8) 0.7777(8) 0.6416(5) 0.0320(15) Uani 1 1 d . . .
N2 N -0.1437(8) 1.0272(8) 0.6625(5) 0.0317(15) Uani 1 1 d . . .
C1 C -0.3115(12) 0.6552(11) 0.6350(8) 0.046(2) Uani 1 1 d . . .
H1 H -0.3071 0.5884 0.6918 0.056 Uiso 1 1 calc R . .
C2 C -0.3756(14) 0.6237(14) 0.5458(9) 0.061(3) Uani 1 1 d . . .
H2 H -0.4124 0.5360 0.5424 0.073 Uiso 1 1 calc R . .
C3 C -0.3839(12) 0.7227(15) 0.4632(9) 0.060(3) Uani 1 1 d . . .
H3 H -0.4260 0.7027 0.4025 0.072 Uiso 1 1 calc R . .
C4 C -0.3291(11) 0.8546(13) 0.4696(7) 0.046(2) Uani 1 1 d . . .
C5 C -0.3380(15) 0.9638(18) 0.3876(7) 0.064(4) Uani 1 1 d . . .
H5 H -0.3867 0.9518 0.3273 0.077 Uiso 1 1 calc R . .
C6 C -0.2777(14) 1.0835(18) 0.3952(7) 0.064(4) Uani 1 1 d . . .
H6 H -0.2784 1.1499 0.3386 0.076 Uiso 1 1 calc R . .
C7 C -0.2117(12) 1.1130(13) 0.4882(7) 0.048(3) Uani 1 1 d . . .
C8 C -0.1461(14) 1.2370(14) 0.5018(8) 0.059(3) Uani 1 1 d . . .
H8 H -0.1435 1.3071 0.4478 0.070 Uiso 1 1 calc R . .
C9 C -0.0869(14) 1.2555(11) 0.5926(9) 0.055(3) Uani 1 1 d . . .
H9 H -0.0472 1.3401 0.6018 0.066 Uiso 1 1 calc R . .
C10 C -0.0853(12) 1.1471(11) 0.6727(8) 0.044(2) Uani 1 1 d . . .
H10 H -0.0420 1.1595 0.7347 0.052 Uiso 1 1 calc R . .
C11 C -0.2045(10) 1.0071(10) 0.5730(6) 0.0331(18) Uani 1 1 d . . .
C12 C -0.2669(10) 0.8771(11) 0.5628(6) 0.0348(19) Uani 1 1 d . . .
C13 C -0.4618(8) 0.8548(8) 0.8903(5) 0.0202(13) Uani 1 1 d . . .
C14 C -0.3575(9) 0.6876(8) 0.9114(6) 0.0245(15) Uani 1 1 d . . .
C15 C -0.0356(8) 0.9834(8) 0.9515(5) 0.0188(13) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu O2W 2.375(5) . ?
Eu O5 2.376(6) . ?
Eu O8 2.427(5) . ?
Eu O7 2.444(6) . ?
Eu O1W 2.452(6) . ?
Eu O6 2.499(5) . ?
Eu O4 2.507(5) 2_577 ?
Eu O6 2.521(5) 2_667 ?
Eu O3 2.522(5) . ?
Eu S 3.040(2) . ?
Eu C13 3.217(7) 1_655 ?
Eu C14 3.259(8) 1_655 ?
Cd O2 2.239(5) . ?
Cd N2 2.289(7) . ?
Cd O3 2.314(5) . ?
Cd O9 2.326(5) . ?
Cd N1 2.328(7) . ?
Cd O1 2.400(5) . ?
Cd O4 2.830(5) . ?
S O10 1.453(6) . ?
S O9 1.454(5) . ?
S O7 1.472(6) . ?
S O8 1.490(5) . ?
O1 C13 1.245(8) . ?
O2 C14 1.253(9) . ?
O3 C15 1.263(8) . ?
O4 C15 1.239(8) . ?
O4 Eu 2.507(5) 2_577 ?
O5 C13 1.256(9) 1_655 ?
O6 C14 1.250(9) 1_655 ?
O6 Eu 2.521(5) 2_667 ?
N1 C1 1.321(11) . ?
N1 C12 1.322(11) . ?
N2 C10 1.323(12) . ?
N2 C11 1.341(11) . ?
C1 C2 1.384(14) . ?
C2 C3 1.359(18) . ?
C3 C4 1.399(17) . ?
C4 C12 1.397(12) . ?
C4 C5 1.410(16) . ?
C5 C6 1.326(19) . ?
C6 C7 1.430(16) . ?
C7 C8 1.403(18) . ?
C7 C11 1.420(12) . ?
C8 C9 1.346(17) . ?
C9 C10 1.396(13) . ?
C11 C12 1.428(13) . ?
C13 O5 1.256(9) 1_455 ?
C13 C14 1.545(10) . ?
C13 Eu 3.217(7) 1_455 ?
C14 O6 1.250(9) 1_455 ?
C14 Eu 3.259(8) 1_455 ?
C15 C15 1.508(13) 2_577 ?

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
O2W Eu O5 140.95(19) . . ?
O2W Eu O8 75.23(19) . . ?
O5 Eu O8 129.02(19) . . ?
O2W Eu O7 130.6(2) . . ?
O5 Eu O7 73.9(2) . . ?
O8 Eu O7 57.49(19) . . ?
O2W Eu O1W 84.0(2) . . ?
O5 Eu O1W 82.2(2) . . ?
O8 Eu O1W 147.8(2) . . ?
O7 Eu O1W 144.6(2) . . ?
O2W Eu O6 142.93(18) . . ?
O5 Eu O6 66.54(17) . . ?
O8 Eu O6 107.26(18) . . ?
O7 Eu O6 71.34(18) . . ?
O1W Eu O6 75.37(19) . . ?
O2W Eu O4 69.19(18) . 2_577 ?
O5 Eu O4 71.90(18) . 2_577 ?
O8 Eu O4 127.12(18) . 2_577 ?
O7 Eu O4 128.56(19) . 2_577 ?
O1W Eu O4 64.25(17) . 2_577 ?
O6 Eu O4 124.78(17) . 2_577 ?
O2W Eu O6 82.49(18) . 2_667 ?
O5 Eu O6 129.99(17) . 2_667 ?
O8 Eu O6 73.51(18) . 2_667 ?
O7 Eu O6 95.99(19) . 2_667 ?
O1W Eu O6 79.63(18) . 2_667 ?
O6 Eu O6 63.89(19) . 2_667 ?
O4 Eu O6 135.45(17) 2_577 2_667 ?
O2W Eu O3 78.08(19) . . ?
O5 Eu O3 82.15(18) . . ?
O8 Eu O3 71.64(17) . . ?
O7 Eu O3 74.51(18) . . ?
O1W Eu O3 128.05(17) . . ?
O6 Eu O3 138.62(16) . . ?
O4 Eu O3 63.80(16) 2_577 . ?
O6 Eu O3 143.35(16) 2_667 . ?
O2W Eu S 102.95(15) . . ?
O5 Eu S 101.13(15) . . ?
O8 Eu S 28.94(13) . . ?
O7 Eu S 28.58(14) . . ?
O1W Eu S 162.34(13) . . ?
O6 Eu S 89.93(13) . . ?
O4 Eu S 133.36(12) 2_577 . ?
O6 Eu S 85.15(13) 2_667 . ?
O3 Eu S 69.57(12) . . ?
O2W Eu C13 158.19(18) . 1_655 ?
O5 Eu C13 19.41(18) . 1_655 ?
O8 Eu C13 123.93(18) . 1_655 ?
O7 Eu C13 66.51(19) . 1_655 ?
O1W Eu C13 82.3(2) . 1_655 ?
O6 Eu C13 47.61(16) . 1_655 ?
O4 Eu C13 89.54(17) 2_577 1_655 ?
O6 Eu C13 111.48(17) 2_667 1_655 ?
O3 Eu C13 97.23(18) . 1_655 ?
S Eu C13 95.09(13) . 1_655 ?
O2W Eu C14 159.0(2) . 1_655 ?
O5 Eu C14 46.70(18) . 1_655 ?
O8 Eu C14 115.83(19) . 1_655 ?
O7 Eu C14 66.71(19) . 1_655 ?
O1W Eu C14 77.9(2) . 1_655 ?
O6 Eu C14 20.03(16) . 1_655 ?
O4 Eu C14 111.16(18) 2_577 1_655 ?
O6 Eu C14 83.91(17) 2_667 1_655 ?
O3 Eu C14 121.62(18) . 1_655 ?
S Eu C14 91.69(14) . 1_655 ?
C13 Eu C14 27.60(18) 1_655 1_655 ?
O2 Cd N2 159.2(2) . . ?
O2 Cd O3 91.6(2) . . ?
N2 Cd O3 107.0(2) . . ?
O2 Cd O9 89.2(2) . . ?
N2 Cd O9 101.2(2) . . ?
O3 Cd O9 85.81(18) . . ?
O2 Cd N1 92.3(3) . . ?
N2 Cd N1 71.8(3) . . ?
O3 Cd N1 166.7(2) . . ?
O9 Cd N1 81.5(2) . . ?
O2 Cd O1 70.91(18) . . ?
N2 Cd O1 93.7(2) . . ?
O3 Cd O1 108.89(18) . . ?
O9 Cd O1 155.1(2) . . ?
N1 Cd O1 84.4(2) . . ?
O2 Cd O4 101.7(2) . . ?
N2 Cd O4 84.0(2) . . ?
O3 Cd O4 49.96(16) . . ?
O9 Cd O4 134.15(17) . . ?
N1 Cd O4 141.0(2) . . ?
O1 Cd O4 66.78(17) . . ?
O10 S O9 110.2(3) . . ?
O10 S O7 110.8(4) . . ?
O9 S O7 110.7(4) . . ?
O10 S O8 109.9(4) . . ?
O9 S O8 110.5(3) . . ?
O7 S O8 104.6(3) . . ?
O10 S Eu 127.1(3) . . ?
O9 S Eu 122.7(2) . . ?
O7 S Eu 52.6(2) . . ?
O8 S Eu 52.1(2) . . ?
C13 O1 Cd 114.1(4) . . ?
C14 O2 Cd 119.8(5) . . ?
C15 O3 Cd 103.9(4) . . ?
C15 O3 Eu 120.6(4) . . ?
Cd O3 Eu 134.0(2) . . ?
C15 O4 Eu 120.9(4) . 2_577 ?
C15 O4 Cd 80.2(4) . . ?
Eu O4 Cd 158.3(2) 2_577 . ?
C13 O5 Eu 121.6(5) 1_655 . ?
C14 O6 Eu 116.8(4) 1_655 . ?
C14 O6 Eu 127.1(5) 1_655 2_667 ?
Eu O6 Eu 116.11(18) . 2_667 ?
S O7 Eu 98.8(3) . . ?
S O8 Eu 99.0(3) . . ?
S O9 Cd 122.7(3) . . ?
C1 N1 C12 120.0(8) . . ?
C1 N1 Cd 124.6(6) . . ?
C12 N1 Cd 115.4(6) . . ?
C10 N2 C11 119.7(8) . . ?
C10 N2 Cd 124.8(6) . . ?
C11 N2 Cd 115.4(6) . . ?
N1 C1 C2 121.8(11) . . ?
C3 C2 C1 119.0(11) . . ?
C2 C3 C4 119.8(9) . . ?
C12 C4 C3 117.1(10) . . ?
C12 C4 C5 120.2(11) . . ?
C3 C4 C5 122.7(10) . . ?
C6 C5 C4 120.9(10) . . ?
C5 C6 C7 121.6(10) . . ?
C8 C7 C11 116.4(10) . . ?
C8 C7 C6 124.7(10) . . ?
C11 C7 C6 118.8(11) . . ?
C9 C8 C7 120.5(9) . . ?
C8 C9 C10 119.7(11) . . ?
N2 C10 C9 121.6(10) . . ?
N2 C11 C7 122.0(9) . . ?
N2 C11 C12 119.2(7) . . ?
C7 C11 C12 118.7(8) . . ?
N1 C12 C4 122.2(9) . . ?
N1 C12 C11 118.1(7) . . ?
C4 C12 C11 119.6(9) . . ?
O1 C13 O5 126.5(7) . 1_455 ?
O1 C13 C14 117.9(6) . . ?
O5 C13 C14 115.7(6) 1_455 . ?
O1 C13 Eu 162.0(5) . 1_455 ?
O5 C13 Eu 39.0(3) 1_455 1_455 ?
C14 C13 Eu 77.7(4) . 1_455 ?
O6 C14 O2 125.4(7) 1_455 . ?
O6 C14 C13 117.8(7) 1_455 . ?
O2 C14 C13 116.8(7) . . ?
O6 C14 Eu 43.2(3) 1_455 1_455 ?
O2 C14 Eu 168.2(5) . 1_455 ?
C13 C14 Eu 74.7(4) . 1_455 ?
O4 C15 O3 125.3(6) . . ?
O4 C15 C15 118.3(7) . 2_577 ?
O3 C15 C15 116.3(7) . 2_577 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.629
_refine_diff_density_min         -3.458
_refine_diff_density_rms         0.248
_database_code_depnum_ccdc_archive 'CCDC 969786'
#######################################################################
#
#                 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_eu

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H15 Cd2 Eu N4 O12, 1(O)'
_chemical_formula_sum            'C14 H15 Cd2 Eu N4 O13'
_chemical_formula_weight         824.06

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'
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'
Cd Cd -0.8075 1.2024 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   9.6399(19)
_cell_length_b                   9.924(2)
_cell_length_c                   22.078(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.64(3)
_cell_angle_gamma                90.00
_cell_volume                     2111.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5079
_cell_measurement_theta_min      6.14
_cell_measurement_theta_max      54.97

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    5.008
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19870
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4790
_reflns_number_gt                4196
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0388P)²+4.8050P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4790
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0720
_refine_ls_wR_factor_gt          0.0690
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu Eu 0.44070(2) 0.18911(2) 0.032927(9) 0.01954(7) Uani 1 1 d . . .
Cd1 Cd 0.30719(4) 0.53848(3) 0.094576(15) 0.02520(9) Uani 1 1 d . . .
Cd2 Cd -0.03814(3) 1.03894(3) 0.218804(15) 0.02445(9) Uani 1 1 d . . .
O1 O 0.1542(4) 1.1629(3) 0.18330(17) 0.0373(8) Uani 1 1 d . . .
O1W O 0.1322(4) 0.4029(4) 0.1269(2) 0.0481(10) Uani 1 1 d . . .
H1WA H 0.0881 0.3675 0.0958 0.072 Uiso 1 1 d R . .
H1WB H 0.1650 0.3377 0.1494 0.072 Uiso 1 1 d R . .
O2 O 0.3238(4) 1.1558(4) 0.11854(17) 0.0393(9) Uani 1 1 d . . .
O2W O 0.2331(4) 0.1099(4) -0.01868(18) 0.0451(10) Uani 1 1 d . . .
H2WA H 0.2464 0.0294 -0.0328 0.068 Uiso 1 1 d R . .
H2WB H 0.1645 0.1070 0.0060 0.068 Uiso 1 1 d R . .
O3 O 0.4457(3) 0.9446(3) 0.04991(14) 0.0236(7) Uani 1 1 d . . .
O3W O -0.0027(5) 0.7648(5) -0.0316(2) 0.0629(13) Uani 1 1 d . . .
O4 O 0.4288(3) 0.7250(3) 0.05368(15) 0.0278(7) Uani 1 1 d . . .
O5 O -0.1542(4) 1.0628(4) 0.11709(16) 0.0373(8) Uani 1 1 d . . .
O6 O -0.3430(4) 1.1482(4) 0.07468(16) 0.0368(8) Uani 1 1 d . . .
O7 O -0.4971(4) 1.3835(3) 0.09594(14) 0.0300(7) Uani 1 1 d . . .
O8 O -0.5292(4) 1.5035(3) 0.17710(15) 0.0313(7) Uani 1 1 d . . .
O9 O 0.1739(4) 0.5592(4) 0.00313(19) 0.0448(10) Uani 1 1 d . . .
O10 O 0.3084(4) 0.3836(4) 0.00624(17) 0.0373(8) Uani 1 1 d . . .
N1 N 0.2272(4) 0.7276(4) 0.13711(17) 0.0255(8) Uani 1 1 d . . .
N2 N 0.1182(4) 0.8938(4) 0.18334(18) 0.0279(8) Uani 1 1 d . . .
N3 N -0.1670(4) 1.2251(4) 0.21670(17) 0.0260(8) Uani 1 1 d . . .
N4 N -0.3073(4) 1.3962(4) 0.23833(17) 0.0252(8) Uani 1 1 d . . .
C1 C 0.1304(5) 0.7591(5) 0.1767(2) 0.0275(10) Uani 1 1 d . . .
C2 C 0.2812(5) 0.8473(4) 0.11749(19) 0.0217(9) Uani 1 1 d . . .
C3 C 0.2158(5) 0.9506(4) 0.1472(2) 0.0247(9) Uani 1 1 d . . .
C4 C 0.0513(6) 0.6598(5) 0.2124(3) 0.0410(13) Uani 1 1 d . . .
H4A H 0.0512 0.6875 0.2541 0.062 Uiso 1 1 calc R . .
H4B H 0.0941 0.5728 0.2095 0.062 Uiso 1 1 calc R . .
H4C H -0.0425 0.6550 0.1967 0.062 Uiso 1 1 calc R . .
C5 C 0.3895(4) 0.8400(4) 0.07207(18) 0.0191(8) Uani 1 1 d . . .
C6 C 0.2311(5) 1.0985(5) 0.1493(2) 0.0286(10) Uani 1 1 d . . .
C7 C -0.1975(5) 1.3215(5) 0.2566(2) 0.0268(10) Uani 1 1 d . . .
C8 C -0.3485(5) 1.3462(4) 0.18233(19) 0.0225(9) Uani 1 1 d . . .
C9 C -0.2622(5) 1.2392(4) 0.1695(2) 0.0235(9) Uani 1 1 d . . .
C10 C -0.1167(6) 1.3429(6) 0.3142(3) 0.0470(15) Uani 1 1 d . . .
H10A H -0.0665 1.4263 0.3121 0.071 Uiso 1 1 calc R . .
H10B H -0.0525 1.2699 0.3204 0.071 Uiso 1 1 calc R . .
H10C H -0.1789 1.3464 0.3474 0.071 Uiso 1 1 calc R . .
C11 C -0.4631(5) 1.4119(4) 0.1504(2) 0.0228(9) Uani 1 1 d . . .
C12 C -0.2533(5) 1.1454(5) 0.1177(2) 0.0260(9) Uani 1 1 d . . .
C13 C 0.2202(5) 0.4570(5) -0.0216(2) 0.0306(10) Uani 1 1 d . . .
C14 C 0.1709(7) 0.4200(7) -0.0847(3) 0.0504(15) Uani 1 1 d . . .
H14A H 0.0916 0.3618 -0.0826 0.076 Uiso 1 1 calc R . .
H14B H 0.2439 0.3743 -0.1051 0.076 Uiso 1 1 calc R . .
H14C H 0.1457 0.5002 -0.1066 0.076 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu O2 2.253(3) 1_545 ?
Eu O6 2.292(3) 1_645 ?
Eu O10 2.378(3) . ?
Eu O2W 2.406(4) . ?
Eu O7 2.444(3) 1_645 ?
Eu O3 2.456(3) 1_545 ?
Eu O4 2.470(3) 3_665 ?
Eu O3 2.534(3) 3_665 ?
Eu C5 2.890(4) 3_665 ?
Eu Cd1 3.9536(8) . ?
Eu Eu 4.1959(8) 3_655 ?
Cd1 N1 2.245(4) . ?
Cd1 O1W 2.288(4) . ?
Cd1 O9 2.371(4) . ?
Cd1 O4 2.382(3) . ?
Cd1 O8 2.400(3) 1_645 ?
Cd1 O7 2.434(3) 1_645 ?
Cd1 O10 2.484(4) . ?
Cd2 N3 2.226(4) . ?
Cd2 N2 2.242(4) . ?
Cd2 N4 2.281(4) 2_445 ?
Cd2 O1 2.377(4) . ?
Cd2 O8 2.396(3) 2_445 ?
Cd2 O5 2.491(4) . ?
O1 C6 1.246(6) . ?
O2 C6 1.272(6) . ?
O2 Eu 2.253(3) 1_565 ?
O3 C5 1.275(5) . ?
O3 Eu 2.456(3) 1_565 ?
O3 Eu 2.534(3) 3_665 ?
O4 C5 1.273(5) . ?
O4 Eu 2.470(3) 3_665 ?
O5 C12 1.259(6) . ?
O6 C12 1.266(6) . ?
O6 Eu 2.292(3) 1_465 ?
O7 C11 1.268(5) . ?
O7 Cd1 2.434(3) 1_465 ?
O7 Eu 2.444(3) 1_465 ?
O8 C11 1.266(5) . ?
O8 Cd2 2.396(3) 2_455 ?
O8 Cd1 2.400(3) 1_465 ?
O9 C13 1.241(6) . ?
O10 C13 1.266(6) . ?
N1 C1 1.334(6) . ?
N1 C2 1.372(6) . ?
N2 C1 1.351(6) . ?
N2 C3 1.372(6) . ?
N3 C7 1.339(6) . ?
N3 C9 1.376(6) . ?
N4 C7 1.345(6) . ?
N4 C8 1.380(6) . ?
N4 Cd2 2.281(4) 2_455 ?
C1 C4 1.486(7) . ?
C2 C3 1.380(6) . ?
C2 C5 1.470(6) . ?
C3 C6 1.476(6) . ?
C5 Eu 2.890(4) 3_665 ?
C7 C10 1.487(7) . ?
C8 C9 1.384(6) . ?
C8 C11 1.449(6) . ?
C9 C12 1.478(6) . ?
C13 C14 1.504(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 Eu O6 96.19(15) 1_545 1_645 ?
O2 Eu O10 92.83(14) 1_545 . ?
O6 Eu O10 135.96(13) 1_645 . ?
O2 Eu O2W 85.42(15) 1_545 . ?
O6 Eu O2W 150.15(13) 1_645 . ?
O10 Eu O2W 73.43(13) . . ?
O2 Eu O7 76.04(12) 1_545 1_645 ?
O6 Eu O7 72.86(12) 1_645 1_645 ?
O10 Eu O7 67.75(12) . 1_645 ?
O2W Eu O7 135.63(12) . 1_645 ?
O2 Eu O3 74.64(12) 1_545 1_545 ?
O6 Eu O3 75.51(12) 1_645 1_545 ?
O10 Eu O3 147.98(12) . 1_545 ?
O2W Eu O3 76.23(12) . 1_545 ?
O7 Eu O3 133.63(10) 1_645 1_545 ?
O2 Eu O4 168.01(12) 1_545 3_665 ?
O6 Eu O4 83.97(13) 1_645 3_665 ?
O10 Eu O4 79.02(12) . 3_665 ?
O2W Eu O4 100.44(13) . 3_665 ?
O7 Eu O4 92.63(11) 1_645 3_665 ?
O3 Eu O4 116.81(10) 1_545 3_665 ?
O2 Eu O3 139.98(11) 1_545 3_665 ?
O6 Eu O3 77.90(11) 1_645 3_665 ?
O10 Eu O3 119.08(12) . 3_665 ?
O2W Eu O3 81.84(12) . 3_665 ?
O7 Eu O3 136.08(11) 1_645 3_665 ?
O3 Eu O3 65.52(12) 1_545 3_665 ?
O4 Eu O3 51.82(10) 3_665 3_665 ?
O2 Eu C5 165.18(13) 1_545 3_665 ?
O6 Eu C5 77.01(12) 1_645 3_665 ?
O10 Eu C5 101.22(12) . 3_665 ?
O2W Eu C5 94.01(13) . 3_665 ?
O7 Eu C5 113.59(12) 1_645 3_665 ?
O3 Eu C5 90.83(11) 1_545 3_665 ?
O4 Eu C5 26.00(11) 3_665 3_665 ?
O3 Eu C5 26.13(11) 3_665 3_665 ?
O2 Eu Cd1 70.38(9) 1_545 . ?
O6 Eu Cd1 108.57(9) 1_645 . ?
O10 Eu Cd1 36.49(9) . . ?
O2W Eu Cd1 100.07(9) . . ?
O7 Eu Cd1 35.76(8) 1_645 . ?
O3 Eu Cd1 145.01(7) 1_545 . ?
O4 Eu Cd1 98.15(7) 3_665 . ?
O3 Eu Cd1 149.26(7) 3_665 . ?
C5 Eu Cd1 124.15(8) 3_665 . ?
O2 Eu Eu 107.90(9) 1_545 3_655 ?
O6 Eu Eu 74.15(9) 1_645 3_655 ?
O10 Eu Eu 142.16(9) . 3_655 ?
O2W Eu Eu 77.00(9) . 3_655 ?
O7 Eu Eu 147.01(8) 1_645 3_655 ?
O3 Eu Eu 33.34(7) 1_545 3_655 ?
O4 Eu Eu 83.73(7) 3_665 3_655 ?
O3 Eu Eu 32.19(7) 3_665 3_655 ?
C5 Eu Eu 57.75(8) 3_665 3_655 ?
Cd1 Eu Eu 176.800(10) . 3_655 ?
N1 Cd1 O1W 95.51(14) . . ?
N1 Cd1 O9 95.70(13) . . ?
O1W Cd1 O9 85.98(16) . . ?
N1 Cd1 O4 71.81(12) . . ?
O1W Cd1 O4 161.86(13) . . ?
O9 Cd1 O4 82.55(13) . . ?
N1 Cd1 O8 91.70(13) . 1_645 ?
O1W Cd1 O8 98.78(15) . 1_645 ?
O9 Cd1 O8 170.79(13) . 1_645 ?
O4 Cd1 O8 94.61(12) . 1_645 ?
N1 Cd1 O7 142.99(13) . 1_645 ?
O1W Cd1 O7 101.72(13) . 1_645 ?
O9 Cd1 O7 117.80(12) . 1_645 ?
O4 Cd1 O7 96.06(11) . 1_645 ?
O8 Cd1 O7 53.63(11) 1_645 1_645 ?
N1 Cd1 O10 148.78(13) . . ?
O1W Cd1 O10 84.30(14) . . ?
O9 Cd1 O10 53.10(12) . . ?
O4 Cd1 O10 99.77(12) . . ?
O8 Cd1 O10 119.26(11) 1_645 . ?
O7 Cd1 O10 66.27(11) 1_645 . ?
N1 Cd1 Eu 175.02(10) . . ?
O1W Cd1 Eu 80.89(10) . . ?
O9 Cd1 Eu 87.52(9) . . ?
O4 Cd1 Eu 112.47(8) . . ?
O8 Cd1 Eu 85.48(8) 1_645 . ?
O7 Cd1 Eu 35.93(8) 1_645 . ?
O10 Cd1 Eu 34.71(8) . . ?
N3 Cd2 N2 154.98(14) . . ?
N3 Cd2 N4 98.83(14) . 2_445 ?
N2 Cd2 N4 101.52(14) . 2_445 ?
N3 Cd2 O1 90.20(14) . . ?
N2 Cd2 O1 71.26(13) . . ?
N4 Cd2 O1 169.51(13) 2_445 . ?
N3 Cd2 O8 106.12(13) . 2_445 ?
N2 Cd2 O8 94.26(14) . 2_445 ?
N4 Cd2 O8 70.92(12) 2_445 2_445 ?
O1 Cd2 O8 101.52(13) . 2_445 ?
N3 Cd2 O5 70.51(12) . . ?
N2 Cd2 O5 92.02(13) . . ?
N4 Cd2 O5 98.71(14) 2_445 . ?
O1 Cd2 O5 89.30(14) . . ?
O8 Cd2 O5 168.78(13) 2_445 . ?
C6 O1 Cd2 114.6(3) . . ?
C6 O2 Eu 152.8(3) . 1_565 ?
C5 O3 Eu 148.9(3) . 1_565 ?
C5 O3 Eu 92.8(2) . 3_665 ?
Eu O3 Eu 114.48(12) 1_565 3_665 ?
C5 O4 Cd1 114.9(3) . . ?
C5 O4 Eu 95.7(2) . 3_665 ?
Cd1 O4 Eu 145.95(15) . 3_665 ?
C12 O5 Cd2 112.0(3) . . ?
C12 O6 Eu 154.1(3) . 1_465 ?
C11 O7 Cd1 92.9(3) . 1_465 ?
C11 O7 Eu 140.1(3) . 1_465 ?
Cd1 O7 Eu 108.31(13) 1_465 1_465 ?
C11 O8 Cd2 115.2(3) . 2_455 ?
C11 O8 Cd1 94.5(3) . 1_465 ?
Cd2 O8 Cd1 149.41(15) 2_455 1_465 ?
C13 O9 Cd1 96.4(3) . . ?
C13 O10 Eu 159.3(3) . . ?
C13 O10 Cd1 90.4(3) . . ?
Eu O10 Cd1 108.80(14) . . ?
C1 N1 C2 106.5(4) . . ?
C1 N1 Cd1 136.5(3) . . ?
C2 N1 Cd1 117.0(3) . . ?
C1 N2 C3 106.3(4) . . ?
C1 N2 Cd2 137.3(3) . . ?
C3 N2 Cd2 114.7(3) . . ?
C7 N3 C9 105.8(4) . . ?
C7 N3 Cd2 135.4(3) . . ?
C9 N3 Cd2 117.3(3) . . ?
C7 N4 C8 105.9(4) . . ?
C7 N4 Cd2 137.4(3) . 2_455 ?
C8 N4 Cd2 114.9(3) . 2_455 ?
N1 C1 N2 111.6(4) . . ?
N1 C1 C4 124.9(4) . . ?
N2 C1 C4 123.5(4) . . ?
N1 C2 C3 108.1(4) . . ?
N1 C2 C5 117.2(4) . . ?
C3 C2 C5 134.7(4) . . ?
C2 C3 N2 107.6(4) . . ?
C2 C3 C6 135.1(4) . . ?
N2 C3 C6 117.4(4) . . ?
O4 C5 O3 118.3(4) . . ?
O4 C5 C2 119.0(4) . . ?
O3 C5 C2 122.7(4) . . ?
O4 C5 Eu 58.3(2) . 3_665 ?
O3 C5 Eu 61.1(2) . 3_665 ?
C2 C5 Eu 169.0(3) . 3_665 ?
O1 C6 O2 122.1(5) . . ?
O1 C6 C3 117.9(4) . . ?
O2 C6 C3 119.9(4) . . ?
N3 C7 N4 112.4(4) . . ?
N3 C7 C10 123.1(4) . . ?
N4 C7 C10 124.5(4) . . ?
N4 C8 C9 107.5(4) . . ?
N4 C8 C11 118.0(4) . . ?
C9 C8 C11 134.4(4) . . ?
N3 C9 C8 108.3(4) . . ?
N3 C9 C12 118.1(4) . . ?
C8 C9 C12 133.6(4) . . ?
O8 C11 O7 118.8(4) . . ?
O8 C11 C8 118.9(4) . . ?
O7 C11 C8 122.3(4) . . ?
O5 C12 O6 120.6(4) . . ?
O5 C12 C9 118.6(4) . . ?
O6 C12 C9 120.9(4) . . ?
O9 C13 O10 120.1(5) . . ?
O9 C13 C14 120.0(5) . . ?
O10 C13 C14 119.9(5) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.142
_database_code_depnum_ccdc_archive 'CCDC 969787'
