# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1476371'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H66 Eu N7 O18'
_chemical_formula_weight         1541.34

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'
Eu Eu -0.1578 3.6682 '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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   P2(1)3

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

_cell_length_a                   20.898(3)
_cell_length_b                   20.898(3)
_cell_length_c                   20.898(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9126(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4222
_cell_measurement_theta_min      1.38
_cell_measurement_theta_max      22.93

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3160
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'R-AXIS RAPID'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            19794
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         22.93
_reflns_number_total             4222
_reflns_number_gt                3588
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.1082P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_number_reflns         4222
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1595
_refine_ls_wR_factor_gt          0.1544
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.007728(16) 0.007728(16) 0.007728(16) 0.0703(3) Uani 1 3 d S . .
O1 O 0.1078(2) -0.0608(2) 0.0051(3) 0.0805(13) Uani 1 1 d . . .
O1W O -0.0350(3) -0.0987(2) 0.0177(3) 0.1028(18) Uani 1 1 d . . .
H3A H -0.0837 -0.1031 0.0310 0.154 Uiso 1 1 d R . .
H3B H -0.0344 -0.1279 -0.0233 0.154 Uiso 1 1 d R . .
O2 O 0.1172(2) 0.0426(2) -0.0052(3) 0.0786(13) Uani 1 1 d . . .
O3 O 0.6643(4) -0.1215(4) -0.5948(3) 0.127(3) Uani 1 1 d . . .
O4 O 0.6762(3) -0.2193(4) -0.6261(3) 0.121(2) Uani 1 1 d . . .
N1 N 0.6269(3) -0.1359(3) -0.3012(3) 0.0678(15) Uani 1 1 d . . .
N2 N 0.3848(5) -0.1580(3) -0.0759(4) 0.102(2) Uani 1 1 d . . .
C1 C 0.6718(4) -0.1760(5) -0.5836(5) 0.084(3) Uani 1 1 d . . .
C2 C 0.6756(3) -0.1981(4) -0.5154(4) 0.0707(19) Uani 1 1 d . . .
C3 C 0.6840(3) -0.2619(3) -0.4990(4) 0.075(2) Uani 1 1 d . . .
H3 H 0.6866 -0.2923 -0.5314 0.090 Uiso 1 1 calc R . .
C4 C 0.6886(3) -0.2820(4) -0.4356(4) 0.077(2) Uani 1 1 d . . .
H4 H 0.6934 -0.3251 -0.4255 0.093 Uiso 1 1 calc R . .
C5 C 0.6860(3) -0.2381(4) -0.3903(4) 0.0648(18) Uani 1 1 d . . .
H5 H 0.6887 -0.2512 -0.3478 0.078 Uiso 1 1 calc R . .
C6 C 0.6797(3) -0.1761(4) -0.4024(3) 0.071(2) Uani 1 1 d . . .
C7 C 0.6738(3) -0.1540(3) -0.4674(4) 0.0706(19) Uani 1 1 d . . .
H7 H 0.6688 -0.1107 -0.4764 0.085 Uiso 1 1 calc R . .
C8 C 0.6815(4) -0.1244(5) -0.3539(4) 0.096(3) Uani 1 1 d . . .
H8A H 0.6749 -0.0834 -0.3745 0.115 Uiso 1 1 calc R . .
H8B H 0.7231 -0.1238 -0.3333 0.115 Uiso 1 1 calc R . .
C9 C 0.5665(3) -0.1423(3) -0.3211(3) 0.0619(17) Uani 1 1 d . . .
H9 H 0.5575 -0.1409 -0.3646 0.074 Uiso 1 1 calc R . .
C10 C 0.6405(3) -0.1374(3) -0.2406(3) 0.0654(18) Uani 1 1 d . . .
H10 H 0.6829 -0.1328 -0.2282 0.078 Uiso 1 1 calc R . .
C11 C 0.5974(4) -0.1450(3) -0.1968(4) 0.075(2) Uani 1 1 d . . .
H11 H 0.6092 -0.1461 -0.1539 0.090 Uiso 1 1 calc R . .
C12 C 0.5316(3) -0.1518(3) -0.2145(3) 0.0617(17) Uani 1 1 d . . .
C13 C 0.5188(3) -0.1508(3) -0.2790(3) 0.0620(17) Uani 1 1 d . . .
H13 H 0.4771 -0.1559 -0.2935 0.074 Uiso 1 1 calc R . .
C14 C 0.4800(4) -0.1571(3) -0.1656(3) 0.0702(18) Uani 1 1 d . . .
C15 C 0.4916(5) -0.1658(5) -0.1009(4) 0.107(3) Uani 1 1 d . . .
H15 H 0.5333 -0.1743 -0.0878 0.128 Uiso 1 1 calc R . .
C16 C 0.4166(4) -0.1538(4) -0.1843(4) 0.085(2) Uani 1 1 d . . .
H16 H 0.4048 -0.1503 -0.2271 0.102 Uiso 1 1 calc R . .
C17 C 0.3706(5) -0.1559(4) -0.1342(5) 0.094(3) Uani 1 1 d . . .
H17 H 0.3275 -0.1558 -0.1453 0.113 Uiso 1 1 calc R . .
C18 C 0.4474(6) -0.1626(5) -0.0581(5) 0.107(3) Uani 1 1 d . . .
H18 H 0.4582 -0.1635 -0.0149 0.129 Uiso 1 1 calc R . .
C19 C 0.3319(5) -0.1546(5) -0.0290(5) 0.127(4) Uani 1 1 d . . .
H19A H 0.3474 -0.1686 0.0125 0.153 Uiso 1 1 calc R . .
H19B H 0.2981 -0.1836 -0.0420 0.153 Uiso 1 1 calc R . .
C20 C 0.3046(4) -0.0875(4) -0.0228(4) 0.088(2) Uiso 1 1 d . . .
C21 C 0.3423(4) -0.0350(4) -0.0217(4) 0.095(3) Uani 1 1 d . . .
H21 H 0.3863 -0.0401 -0.0266 0.114 Uiso 1 1 calc R . .
C22 C 0.3176(4) 0.0265(4) -0.0136(4) 0.080(2) Uani 1 1 d . . .
H22 H 0.3448 0.0617 -0.0125 0.096 Uiso 1 1 calc R . .
C23 C 0.2400(4) -0.0800(4) -0.0184(3) 0.0778(19) Uani 1 1 d . . .
H23 H 0.2135 -0.1156 -0.0216 0.093 Uiso 1 1 calc R . .
C24 C 0.2122(3) -0.0185(3) -0.0089(3) 0.0647(16) Uani 1 1 d . . .
C25 C 0.2528(3) 0.0345(3) -0.0070(3) 0.0688(17) Uani 1 1 d . . .
H25 H 0.2358 0.0753 -0.0013 0.083 Uiso 1 1 calc R . .
C26 C 0.1430(3) -0.0131(3) -0.0025(3) 0.0692(17) Uani 1 1 d . . .
O5 O 0.3927(5) -0.1909(4) -0.3513(5) 0.164(3) Uiso 1 1 d . . .
N3 N 0.3538(6) -0.1462(6) -0.3538(6) 0.158(7) Uiso 1 3 d S . .


_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 O1W 2.407(5) . ?
Eu1 O1W 2.407(5) 2 ?
Eu1 O1W 2.407(5) 3 ?
Eu1 O2 2.416(4) 2 ?
Eu1 O2 2.416(4) 3 ?
Eu1 O2 2.416(4) . ?
Eu1 O1 2.535(5) 2 ?
Eu1 O1 2.535(5) 3 ?
Eu1 O1 2.535(5) . ?
Eu1 C26 2.868(7) 2 ?
Eu1 C26 2.868(7) . ?
Eu1 C26 2.868(7) 3 ?
O1 C26 1.249(8) . ?
O2 C26 1.284(8) . ?
O3 C1 1.173(11) . ?
O4 C1 1.273(11) . ?
N1 C10 1.297(9) . ?
N1 C9 1.335(9) . ?
N1 C8 1.604(10) . ?
N2 C17 1.255(12) . ?
N2 C18 1.364(12) . ?
N2 C19 1.479(11) . ?
C1 C2 1.500(11) . ?
C2 C7 1.364(9) . ?
C2 C3 1.387(10) . ?
C3 C4 1.394(11) . ?
C4 C5 1.320(10) . ?
C5 C6 1.326(10) . ?
C6 C7 1.440(10) . ?
C6 C8 1.482(11) . ?
C9 C13 1.341(9) . ?
C10 C11 1.293(10) . ?
C11 C12 1.432(10) . ?
C12 C13 1.374(9) . ?
C12 C14 1.490(10) . ?
C14 C16 1.382(11) . ?
C14 C15 1.385(10) . ?
C15 C18 1.288(12) . ?
C16 C17 1.424(12) . ?
C19 C20 1.519(12) . ?
C20 C21 1.351(11) . ?
C20 C23 1.363(11) . ?
C21 C22 1.397(11) . ?
C22 C25 1.372(9) . ?
C23 C24 1.422(9) . ?
C24 C25 1.396(9) . ?
C24 C26 1.457(9) . ?
O5 N3 1.241(9) . ?
N3 O5 1.241(9) 8_544 ?
N3 O5 1.241(9) 9_545 ?

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
O1W Eu1 O1W 76.7(2) . 2 ?
O1W Eu1 O1W 76.7(2) . 3 ?
O1W Eu1 O1W 76.7(2) 2 3 ?
O1W Eu1 O2 143.87(18) . 2 ?
O1W Eu1 O2 129.78(18) 2 2 ?
O1W Eu1 O2 85.76(18) 3 2 ?
O1W Eu1 O2 85.76(18) . 3 ?
O1W Eu1 O2 143.87(18) 2 3 ?
O1W Eu1 O2 129.78(18) 3 3 ?
O2 Eu1 O2 81.6(2) 2 3 ?
O1W Eu1 O2 129.78(18) . . ?
O1W Eu1 O2 85.76(18) 2 . ?
O1W Eu1 O2 143.87(18) 3 . ?
O2 Eu1 O2 81.6(2) 2 . ?
O2 Eu1 O2 81.6(2) 3 . ?
O1W Eu1 O1 143.4(2) . 2 ?
O1W Eu1 O1 77.62(18) 2 2 ?
O1W Eu1 O1 72.5(2) 3 2 ?
O2 Eu1 O1 52.19(15) 2 2 ?
O2 Eu1 O1 129.36(17) 3 2 ?
O2 Eu1 O1 73.07(18) . 2 ?
O1W Eu1 O1 72.5(2) . 3 ?
O1W Eu1 O1 143.4(2) 2 3 ?
O1W Eu1 O1 77.62(18) 3 3 ?
O2 Eu1 O1 73.07(18) 2 3 ?
O2 Eu1 O1 52.19(15) 3 3 ?
O2 Eu1 O1 129.36(17) . 3 ?
O1 Eu1 O1 118.15(5) 2 3 ?
O1W Eu1 O1 77.62(18) . . ?
O1W Eu1 O1 72.5(2) 2 . ?
O1W Eu1 O1 143.4(2) 3 . ?
O2 Eu1 O1 129.36(17) 2 . ?
O2 Eu1 O1 73.07(18) 3 . ?
O2 Eu1 O1 52.19(15) . . ?
O1 Eu1 O1 118.15(5) 2 . ?
O1 Eu1 O1 118.15(5) 3 . ?
O1W Eu1 C26 153.7(2) . 2 ?
O1W Eu1 C26 103.4(2) 2 2 ?
O1W Eu1 C26 77.8(2) 3 2 ?
O2 Eu1 C26 26.39(17) 2 2 ?
O2 Eu1 C26 106.07(19) 3 2 ?
O2 Eu1 C26 75.90(17) . 2 ?
O1 Eu1 C26 25.80(15) 2 2 ?
O1 Eu1 C26 96.02(19) 3 2 ?
O1 Eu1 C26 127.95(17) . 2 ?
O1W Eu1 C26 103.4(2) . . ?
O1W Eu1 C26 77.8(2) 2 . ?
O1W Eu1 C26 153.7(2) 3 . ?
O2 Eu1 C26 106.07(19) 2 . ?
O2 Eu1 C26 75.90(17) 3 . ?
O2 Eu1 C26 26.39(17) . . ?
O1 Eu1 C26 96.02(19) 2 . ?
O1 Eu1 C26 127.95(17) 3 . ?
O1 Eu1 C26 25.80(15) . . ?
C26 Eu1 C26 102.22(15) 2 . ?
O1W Eu1 C26 77.8(2) . 3 ?
O1W Eu1 C26 153.7(2) 2 3 ?
O1W Eu1 C26 103.4(2) 3 3 ?
O2 Eu1 C26 75.90(17) 2 3 ?
O2 Eu1 C26 26.39(17) 3 3 ?
O2 Eu1 C26 106.07(19) . 3 ?
O1 Eu1 C26 127.95(17) 2 3 ?
O1 Eu1 C26 25.80(15) 3 3 ?
O1 Eu1 C26 96.02(19) . 3 ?
C26 Eu1 C26 102.22(15) 2 3 ?
C26 Eu1 C26 102.22(15) . 3 ?
C26 O1 Eu1 92.1(4) . . ?
C26 O2 Eu1 96.9(4) . . ?
C10 N1 C9 120.5(6) . . ?
C10 N1 C8 121.2(7) . . ?
C9 N1 C8 118.2(6) . . ?
C17 N2 C18 119.6(8) . . ?
C17 N2 C19 117.7(10) . . ?
C18 N2 C19 122.7(9) . . ?
O3 C1 O4 124.1(10) . . ?
O3 C1 C2 119.8(10) . . ?
O4 C1 C2 116.2(9) . . ?
C7 C2 C3 118.2(7) . . ?
C7 C2 C1 119.2(8) . . ?
C3 C2 C1 122.5(8) . . ?
C2 C3 C4 122.2(7) . . ?
C5 C4 C3 118.0(8) . . ?
C4 C5 C6 123.1(7) . . ?
C5 C6 C7 120.2(7) . . ?
C5 C6 C8 125.3(7) . . ?
C7 C6 C8 114.5(7) . . ?
C2 C7 C6 118.3(7) . . ?
C6 C8 N1 110.1(7) . . ?
N1 C9 C13 120.7(6) . . ?
C11 C10 N1 122.8(7) . . ?
C10 C11 C12 119.8(7) . . ?
C13 C12 C11 116.0(6) . . ?
C13 C12 C14 122.3(6) . . ?
C11 C12 C14 121.7(6) . . ?
C9 C13 C12 120.1(6) . . ?
C16 C14 C15 116.9(8) . . ?
C16 C14 C12 119.6(7) . . ?
C15 C14 C12 123.5(7) . . ?
C18 C15 C14 123.0(10) . . ?
C14 C16 C17 115.9(9) . . ?
N2 C17 C16 123.7(9) . . ?
C15 C18 N2 120.2(9) . . ?
N2 C19 C20 112.4(8) . . ?
C21 C20 C23 118.9(8) . . ?
C21 C20 C19 122.1(9) . . ?
C23 C20 C19 119.0(8) . . ?
C20 C21 C22 122.2(8) . . ?
C25 C22 C21 119.4(7) . . ?
C20 C23 C24 121.2(7) . . ?
C25 C24 C23 118.2(6) . . ?
C25 C24 C26 122.6(5) . . ?
C23 C24 C26 119.2(6) . . ?
C22 C25 C24 120.0(6) . . ?
O1 C26 O2 118.8(6) . . ?
O1 C26 C24 122.3(6) . . ?
O2 C26 C24 118.9(6) . . ?
O1 C26 Eu1 62.1(3) . . ?
O2 C26 Eu1 56.8(3) . . ?
C24 C26 Eu1 175.6(5) . . ?
O5 N3 O5 119.3(3) 8_544 . ?
O5 N3 O5 119.3(3) 8_544 9_545 ?
O5 N3 O5 119.3(3) . 9_545 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        22.93
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.073
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1476372'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H60 Cd Eu N7.50 O26'
_chemical_formula_weight         1782.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           Cubic
_symmetry_space_group_name_H-M   P213

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

_cell_length_a                   20.50900(10)
_cell_length_b                   20.50900(10)
_cell_length_c                   20.50900(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8626.48(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    17022
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      66.58

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3598
_exptl_absorpt_coefficient_mu    7.779
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_T_max  0.331
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'R-AXIS RAPID'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            17022
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         66.58
_reflns_number_total             4237
_reflns_number_gt                4000
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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. 
??
_platon_squeeze_details
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
         1     0.101     0.399     0.601     269.5     138.5
         2    -0.101     0.899     0.899     269.5     137.2
         3     0.399     0.601     1.101     269.6     138.3
         4     0.601     0.101     0.399     269.6     133.8

;

_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)+(0.1485P)²+9.2668P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.067(7)
_refine_ls_number_reflns         4237
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0711
_refine_ls_wR_factor_ref         0.2039
_refine_ls_wR_factor_gt          0.1996
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
Eu1 Eu -1.75617(2) -0.24383(2) 1.25617(2) 0.0431(3) Uani 1 3 d S . .
Cd1 Cd -1.55970(8) 0.40460(7) 0.50268(8) 0.0455(4) Uani 0.33 1 d P . .
O1 O -1.6838(2) -0.1419(3) 1.2566(3) 0.0498(12) Uani 1 1 d . . .
O2 O -1.7895(2) -0.1306(2) 1.2442(3) 0.0435(11) Uani 1 1 d . . .
O3 O -1.5252(4) 0.4194(4) 0.6098(3) 0.0718(19) Uani 1 1 d . . .
O4 O -1.6249(4) 0.4101(4) 0.6422(3) 0.0700(18) Uani 1 1 d . . .
N1 N -1.5829(3) 0.1396(4) 1.1837(3) 0.0567(18) Uani 1 1 d . . .
N2 N -1.6094(3) 0.3776(3) 0.9418(3) 0.0362(12) Uani 1 1 d . . .
C1 C -1.5665(4) 0.4168(4) 0.6535(4) 0.0490(18) Uani 1 1 d . . .
C2 C -1.5443(4) 0.4210(3) 0.7231(3) 0.0394(15) Uani 1 1 d . . .
C3 C -1.4783(4) 0.4268(3) 0.7385(4) 0.0430(15) Uani 1 1 d . . .
H3A H -1.4472 0.4276 0.7055 0.052 Uiso 1 1 calc R . .
C4 C -1.4594(4) 0.4313(4) 0.8030(4) 0.0451(16) Uani 1 1 d . . .
H4A H -1.4153 0.4347 0.8130 0.054 Uiso 1 1 calc R . .
C5 C -1.5053(3) 0.4310(3) 0.8537(3) 0.0384(14) Uani 1 1 d . . .
H5A H -1.4921 0.4347 0.8969 0.046 Uiso 1 1 calc R . .
C6 C -1.5905(4) 0.4205(3) 0.7732(3) 0.0398(15) Uani 1 1 d . . .
H6A H -1.6345 0.4171 0.7630 0.048 Uiso 1 1 calc R . .
C7 C -1.5712(4) 0.4251(3) 0.8381(3) 0.0366(14) Uani 1 1 d . . .
C8 C -1.6222(4) 0.4263(4) 0.8903(4) 0.0442(16) Uani 1 1 d . . .
H8A H -1.6236 0.4694 0.9097 0.053 Uiso 1 1 calc R . .
H8B H -1.6645 0.4178 0.8710 0.053 Uiso 1 1 calc R . .
C9 C -1.6007(3) 0.3146(3) 0.9250(3) 0.0364(14) Uani 1 1 d . . .
H9A H -1.6006 0.3026 0.8813 0.044 Uiso 1 1 calc R . .
C10 C -1.6089(3) 0.3956(3) 1.0047(3) 0.0390(14) Uani 1 1 d . . .
H10A H -1.6152 0.4392 1.0158 0.047 Uiso 1 1 calc R . .
C11 C -1.5919(3) 0.2690(3) 0.9720(3) 0.0348(13) Uani 1 1 d . . .
H11A H -1.5863 0.2256 0.9600 0.042 Uiso 1 1 calc R . .
C12 C -1.5912(3) 0.2857(3) 1.0379(3) 0.0372(14) Uani 1 1 d . . .
C13 C -1.5992(3) 0.3503(3) 1.0523(3) 0.0401(15) Uani 1 1 d . . .
H13A H -1.5980 0.3636 1.0956 0.048 Uiso 1 1 calc R . .
C14 C -1.5850(3) 0.2347(4) 1.0885(3) 0.0405(15) Uani 1 1 d . . .
C15 C -1.5854(3) 0.1686(4) 1.0723(4) 0.0458(17) Uani 1 1 d . . .
H15A H -1.5858 0.1560 1.0287 0.055 Uiso 1 1 calc R . .
C17 C -1.5852(4) 0.1219(5) 1.1209(4) 0.056(2) Uani 1 1 d . . .
H17A H -1.5868 0.0779 1.1099 0.067 Uiso 1 1 calc R . .
C18 C -1.5794(4) 0.2512(5) 1.1539(4) 0.057(2) Uani 1 1 d . . .
H18A H -1.5760 0.2947 1.1663 0.068 Uiso 1 1 calc R . .
C19 C -1.5787(5) 0.2020(5) 1.2009(4) 0.065(3) Uani 1 1 d . . .
H19A H -1.5753 0.2130 1.2448 0.078 Uiso 1 1 calc R . .
C20 C -1.5877(5) 0.0876(5) 1.2349(5) 0.069(3) Uani 1 1 d . . .
H20A H -1.5760 0.1056 1.2770 0.083 Uiso 1 1 calc R . .
H20B H -1.5574 0.0526 1.2249 0.083 Uiso 1 1 calc R . .
C21 C -1.6565(4) 0.0608(4) 1.2376(4) 0.055(2) Uani 1 1 d . . .
C22 C -1.7110(4) 0.0997(4) 1.2417(4) 0.0511(18) Uani 1 1 d . . .
H22A H -1.7065 0.1448 1.2407 0.061 Uiso 1 1 calc R . .
C23 C -1.7728(4) 0.0723(4) 1.2473(3) 0.0465(16) Uani 1 1 d . . .
H23A H -1.8094 0.0990 1.2496 0.056 Uiso 1 1 calc R . .
C24 C -1.7798(3) 0.0063(3) 1.2495(3) 0.0417(15) Uani 1 1 d . . .
H24A H -1.8211 -0.0119 1.2538 0.050 Uiso 1 1 calc R . .
C25 C -1.7259(3) -0.0338(3) 1.2453(3) 0.0388(14) Uani 1 1 d . . .
C26 C -1.6641(4) -0.0067(4) 1.2396(3) 0.0462(17) Uani 1 1 d . . .
H26A H -1.6278 -0.0336 1.2372 0.055 Uiso 1 1 calc R . .
C27 C -1.7331(3) -0.1071(3) 1.2487(3) 0.0395(14) Uani 1 1 d . . .
O1W O -1.6500(3) -0.2944(4) 1.2689(4) 0.0697(17) Uani 1 1 d . . .
O2W O -1.5892(10) 0.3063(7) 0.5255(8) 0.054(4) Uani 0.33 1 d P . .
O3W O -1.6525(5) 0.4626(6) 0.5275(6) 0.025(2) Uani 0.33 1 d P . .
O4W O -1.5088(5) 0.4912(5) 0.4912(5) 0.089(5) Uani 1 3 d S . .
O5W O -1.5991(4) 0.4009(4) 0.4009(4) 0.096(4) Uani 1 3 d S . .
O5 O -1.8999(4) -0.0524(3) 0.3629(3) 0.074(2) Uani 1 1 d . . .
N3 N -1.9032(4) -0.0968(4) 0.4032(4) 0.054(3) Uani 1 3 d S . .
O6W O -1.7311(4) 0.2689(4) 1.2689(4) 0.058(5) Uani 0.50 3 d SP . .
O6WA O -1.6986(6) 0.3014(6) 1.3014(6) 0.064(5) Uani 0.50 3 d SP . .
O8W O -1.5077(5) 0.5077(5) 1.0077(5) 0.032(3) Uani 0.50 3 d SP . .
O8WA O -1.5553(12) 0.5133(10) 1.0914(7) 0.073(6) Uani 0.33 1 d P . .
N4 N -1.5392(6) 0.5392(6) 1.0392(6) 0.038(4) Uani 0.50 3 d SP . .
O7W O -1.7113(9) 0.2705(6) 0.5440(6) 0.078(4) Uani 0.50 1 d P . .


_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 O1W 2.426(6) 7_436 ?
Eu1 O1W 2.426(6) 6_334 ?
Eu1 O1W 2.426(6) . ?
Eu1 O2 2.434(5) 6_334 ?
Eu1 O2 2.434(5) 7_436 ?
Eu1 O2 2.434(5) . ?
Eu1 O1 2.563(5) 6_334 ?
Eu1 O1 2.563(5) . ?
Eu1 O1 2.563(5) 7_436 ?
Eu1 C27 2.849(7) 6_334 ?
Eu1 C27 2.849(7) . ?
Eu1 C27 2.849(7) 7_436 ?
Cd1 O4W 2.074(14) . ?
Cd1 O2W 2.156(16) . ?
Cd1 O5W 2.240(11) . ?
Cd1 O3W 2.290(12) 2_375 ?
Cd1 O3W 2.300(10) . ?
Cd1 O3 2.329(6) . ?
Cd1 Cd1 2.494(3) 3_357 ?
Cd1 Cd1 2.494(3) 2_375 ?
O1 C27 1.248(9) . ?
O2 C27 1.257(8) . ?
O3 C1 1.233(11) . ?
O4 C1 1.227(12) . ?
N1 C19 1.332(13) . ?
N1 C17 1.338(12) . ?
N1 C20 1.500(10) . ?
N2 C10 1.343(9) . ?
N2 C9 1.348(9) . ?
N2 C8 1.476(9) . ?
C1 C2 1.502(11) . ?
C2 C3 1.394(11) . ?
C2 C6 1.397(10) . ?
C3 C4 1.382(11) . ?
C4 C5 1.404(10) . ?
C5 C7 1.394(10) . ?
C6 C7 1.392(10) . ?
C7 C8 1.498(9) . ?
C9 C11 1.356(10) . ?
C10 C13 1.364(10) . ?
C11 C12 1.394(10) . ?
C12 C13 1.368(10) . ?
C12 C14 1.479(10) . ?
C14 C18 1.388(10) . ?
C14 C15 1.395(12) . ?
C15 C17 1.383(10) . ?
C18 C19 1.395(12) . ?
C20 C21 1.515(11) . ?
C21 C22 1.377(13) . ?
C21 C26 1.393(12) . ?
C22 C23 1.393(11) . ?
C23 C24 1.361(11) . ?
C24 C25 1.380(11) . ?
C25 C26 1.389(10) . ?
C25 C27 1.511(10) . ?
O3W Cd1 2.290(12) 3_357 ?
O4W Cd1 2.074(14) 3_357 ?
O4W Cd1 2.074(14) 2_375 ?
O5W Cd1 2.240(11) 3_357 ?
O5W Cd1 2.240(11) 2_375 ?
O5 N3 1.231(7) . ?
N3 O5 1.231(7) 6_343 ?
N3 O5 1.231(7) 7_335 ?
O6W O6WA 1.16(3) . ?
O8W N4 1.12(3) . ?
O8WA N4 1.240(16) . ?
N4 O8WA 1.240(16) 7_445 ?
N4 O8WA 1.240(16) 6_444 ?

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
O1W Eu1 O1W 76.0(3) 7_436 6_334 ?
O1W Eu1 O1W 76.0(3) 7_436 . ?
O1W Eu1 O1W 76.0(3) 6_334 . ?
O1W Eu1 O2 85.8(2) 7_436 6_334 ?
O1W Eu1 O2 132.2(2) 6_334 6_334 ?
O1W Eu1 O2 141.5(2) . 6_334 ?
O1W Eu1 O2 132.2(2) 7_436 7_436 ?
O1W Eu1 O2 141.5(2) 6_334 7_436 ?
O1W Eu1 O2 85.8(2) . 7_436 ?
O2 Eu1 O2 81.77(19) 6_334 7_436 ?
O1W Eu1 O2 141.5(2) 7_436 . ?
O1W Eu1 O2 85.8(2) 6_334 . ?
O1W Eu1 O2 132.2(2) . . ?
O2 Eu1 O2 81.77(19) 6_334 . ?
O2 Eu1 O2 81.77(19) 7_436 . ?
O1W Eu1 O1 70.6(2) 7_436 6_334 ?
O1W Eu1 O1 80.2(2) 6_334 6_334 ?
O1W Eu1 O1 142.7(2) . 6_334 ?
O2 Eu1 O1 52.03(16) 6_334 6_334 ?
O2 Eu1 O1 129.36(17) 7_436 6_334 ?
O2 Eu1 O1 73.10(18) . 6_334 ?
O1W Eu1 O1 142.7(2) 7_436 . ?
O1W Eu1 O1 70.6(2) 6_334 . ?
O1W Eu1 O1 80.2(2) . . ?
O2 Eu1 O1 129.36(17) 6_334 . ?
O2 Eu1 O1 73.10(18) 7_436 . ?
O2 Eu1 O1 52.03(16) . . ?
O1 Eu1 O1 118.12(6) 6_334 . ?
O1W Eu1 O1 80.2(2) 7_436 7_436 ?
O1W Eu1 O1 142.7(2) 6_334 7_436 ?
O1W Eu1 O1 70.6(2) . 7_436 ?
O2 Eu1 O1 73.10(18) 6_334 7_436 ?
O2 Eu1 O1 52.03(16) 7_436 7_436 ?
O2 Eu1 O1 129.36(17) . 7_436 ?
O1 Eu1 O1 118.12(6) 6_334 7_436 ?
O1 Eu1 O1 118.12(6) . 7_436 ?
O1W Eu1 C27 77.0(2) 7_436 6_334 ?
O1W Eu1 C27 106.1(2) 6_334 6_334 ?
O1W Eu1 C27 151.5(2) . 6_334 ?
O2 Eu1 C27 26.05(18) 6_334 6_334 ?
O2 Eu1 C27 105.87(18) 7_436 6_334 ?
O2 Eu1 C27 75.99(17) . 6_334 ?
O1 Eu1 C27 25.99(18) 6_334 6_334 ?
O1 Eu1 C27 127.91(17) . 6_334 ?
O1 Eu1 C27 95.81(19) 7_436 6_334 ?
O1W Eu1 C27 151.5(2) 7_436 . ?
O1W Eu1 C27 77.0(2) 6_334 . ?
O1W Eu1 C27 106.1(2) . . ?
O2 Eu1 C27 105.87(18) 6_334 . ?
O2 Eu1 C27 75.99(17) 7_436 . ?
O2 Eu1 C27 26.05(18) . . ?
O1 Eu1 C27 95.81(19) 6_334 . ?
O1 Eu1 C27 25.99(18) . . ?
O1 Eu1 C27 127.91(17) 7_436 . ?
C27 Eu1 C27 101.99(16) 6_334 . ?
O1W Eu1 C27 106.1(2) 7_436 7_436 ?
O1W Eu1 C27 151.5(2) 6_334 7_436 ?
O1W Eu1 C27 77.0(2) . 7_436 ?
O2 Eu1 C27 75.99(17) 6_334 7_436 ?
O2 Eu1 C27 26.05(18) 7_436 7_436 ?
O2 Eu1 C27 105.87(18) . 7_436 ?
O1 Eu1 C27 127.91(17) 6_334 7_436 ?
O1 Eu1 C27 95.81(19) . 7_436 ?
O1 Eu1 C27 25.99(18) 7_436 7_436 ?
C27 Eu1 C27 101.99(16) 6_334 7_436 ?
C27 Eu1 C27 101.99(16) . 7_436 ?
O4W Cd1 O2W 165.2(6) . . ?
O4W Cd1 O5W 96.0(4) . . ?
O2W Cd1 O5W 94.0(5) . . ?
O4W Cd1 O3W 90.2(3) . 2_375 ?
O2W Cd1 O3W 79.6(6) . 2_375 ?
O5W Cd1 O3W 86.0(3) . 2_375 ?
O4W Cd1 O3W 89.9(3) . . ?
O2W Cd1 O3W 101.7(6) . . ?
O5W Cd1 O3W 85.7(3) . . ?
O3W Cd1 O3W 171.6(5) 2_375 . ?
O4W Cd1 O3 80.9(4) . . ?
O2W Cd1 O3 90.2(5) . . ?
O5W Cd1 O3 173.5(2) . . ?
O3W Cd1 O3 99.7(4) 2_375 . ?
O3W Cd1 O3 88.6(4) . . ?
O4W Cd1 Cd1 53.0(3) . 3_357 ?
O2W Cd1 Cd1 141.5(5) . 3_357 ?
O5W Cd1 Cd1 56.17(18) . 3_357 ?
O3W Cd1 Cd1 117.2(3) 2_375 3_357 ?
O3W Cd1 Cd1 56.9(3) . 3_357 ?
O3 Cd1 Cd1 117.9(2) . 3_357 ?
O4W Cd1 Cd1 53.0(3) . 2_375 ?
O2W Cd1 Cd1 126.4(5) . 2_375 ?
O5W Cd1 Cd1 56.17(18) . 2_375 ?
O3W Cd1 Cd1 57.3(3) 2_375 2_375 ?
O3W Cd1 Cd1 116.8(3) . 2_375 ?
O3 Cd1 Cd1 124.6(2) . 2_375 ?
Cd1 Cd1 Cd1 60.000(1) 3_357 2_375 ?
C27 O1 Eu1 89.9(4) . . ?
C27 O2 Eu1 95.7(4) . . ?
C1 O3 Cd1 118.1(6) . . ?
C19 N1 C17 121.2(7) . . ?
C19 N1 C20 120.2(8) . . ?
C17 N1 C20 118.6(8) . . ?
C10 N2 C9 120.6(6) . . ?
C10 N2 C8 120.1(6) . . ?
C9 N2 C8 119.3(6) . . ?
O4 C1 O3 122.5(8) . . ?
O4 C1 C2 118.8(7) . . ?
O3 C1 C2 118.7(8) . . ?
C3 C2 C6 119.6(7) . . ?
C3 C2 C1 120.9(7) . . ?
C6 C2 C1 119.5(7) . . ?
C4 C3 C2 119.6(7) . . ?
C3 C4 C5 121.4(7) . . ?
C7 C5 C4 118.7(7) . . ?
C7 C6 C2 120.7(7) . . ?
C6 C7 C5 120.0(6) . . ?
C6 C7 C8 119.1(7) . . ?
C5 C7 C8 120.8(7) . . ?
N2 C8 C7 112.0(6) . . ?
N2 C9 C11 119.8(6) . . ?
N2 C10 C13 120.1(6) . . ?
C9 C11 C12 121.4(6) . . ?
C13 C12 C11 116.5(6) . . ?
C13 C12 C14 122.9(7) . . ?
C11 C12 C14 120.6(6) . . ?
C10 C13 C12 121.6(7) . . ?
C18 C14 C15 117.9(7) . . ?
C18 C14 C12 120.9(7) . . ?
C15 C14 C12 121.2(7) . . ?
C17 C15 C14 120.1(8) . . ?
N1 C17 C15 120.4(9) . . ?
C14 C18 C19 119.5(9) . . ?
N1 C19 C18 120.8(8) . . ?
N1 C20 C21 110.2(7) . . ?
C22 C21 C26 118.8(7) . . ?
C22 C21 C20 123.2(8) . . ?
C26 C21 C20 117.8(8) . . ?
C21 C22 C23 120.7(7) . . ?
C24 C23 C22 120.0(7) . . ?
C23 C24 C25 120.5(7) . . ?
C24 C25 C26 119.8(7) . . ?
C24 C25 C27 120.8(6) . . ?
C26 C25 C27 119.4(7) . . ?
C25 C26 C21 120.3(8) . . ?
O1 C27 O2 122.3(7) . . ?
O1 C27 C25 119.8(6) . . ?
O2 C27 C25 117.9(6) . . ?
O1 C27 Eu1 64.1(4) . . ?
O2 C27 Eu1 58.2(4) . . ?
C25 C27 Eu1 176.0(5) . . ?
Cd1 O3W Cd1 65.8(3) 3_357 . ?
Cd1 O4W Cd1 73.9(6) 3_357 . ?
Cd1 O4W Cd1 73.9(6) 3_357 2_375 ?
Cd1 O4W Cd1 73.9(6) . 2_375 ?
Cd1 O5W Cd1 67.7(4) 3_357 . ?
Cd1 O5W Cd1 67.7(4) 3_357 2_375 ?
Cd1 O5W Cd1 67.7(4) . 2_375 ?
O5 N3 O5 120.00(2) 6_343 . ?
O5 N3 O5 119.995(19) 6_343 7_335 ?
O5 N3 O5 119.99(2) . 7_335 ?
O8W N4 O8WA 113.8(14) . 7_445 ?
O8W N4 O8WA 113.8(14) . 6_444 ?
O8WA N4 O8WA 104.8(16) 7_445 6_444 ?
O8W N4 O8WA 113.8(14) . . ?
O8WA N4 O8WA 104.8(16) 7_445 . ?
O8WA N4 O8WA 104.8(16) 6_444 . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        66.58
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.128
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1476373'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 Cl4 Hg2 N2 O5'
_chemical_formula_weight         983.42

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   20.250(3)
_cell_length_b                   12.1502(17)
_cell_length_c                   13.984(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.951(2)
_cell_angle_gamma                90.00
_cell_volume                     2854.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5921
_cell_measurement_theta_min      2.07
_cell_measurement_theta_max      25.14

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832
_exptl_absorpt_coefficient_mu    11.160
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_T_max  0.410
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'R-AXIS RAPID'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            5921
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.14
_reflns_number_total             2534
_reflns_number_gt                2157
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0695P)²+7.8199P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2534
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_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
Hg1 Hg 0.458004(17) 0.11461(3) 0.06832(3) 0.05735(18) Uani 1 1 d . . .
Cl1 Cl 0.54939(13) -0.03554(17) 0.15803(18) 0.0629(5) Uani 1 1 d . . .
Cl2 Cl 0.31779(13) 0.12053(18) -0.0344(2) 0.0692(6) Uani 1 1 d . . .
O1 O 0.5918(3) 0.3115(5) 0.1992(4) 0.0628(14) Uani 1 1 d . . .
O2 O 0.5000 0.2135(5) 0.2500 0.0478(15) Uani 1 2 d S . .
O3 O 0.5002(3) 0.2635(4) 0.0169(5) 0.0591(13) Uani 1 1 d . . .
N1 N 0.7534(3) 0.6565(4) 0.2660(4) 0.0375(11) Uani 1 1 d . . .
C1 C 0.5586(4) 0.3193(5) 0.0925(6) 0.0418(15) Uani 1 1 d . . .
C2 C 0.7506(4) 0.7301(5) 0.4503(5) 0.0342(13) Uani 1 1 d . . .
C3 C 0.6913(5) 0.7118(8) 0.2475(6) 0.061(2) Uani 1 1 d . . .
H3 H 0.6487 0.7246 0.1721 0.073 Uiso 1 1 calc R . .
C4 C 0.8149(4) 0.6343(6) 0.3744(6) 0.0473(16) Uani 1 1 d . . .
H4 H 0.8579 0.5937 0.3866 0.057 Uiso 1 1 calc R . .
C5 C 0.8147(4) 0.6708(6) 0.4657(6) 0.0501(17) Uani 1 1 d . . .
H5 H 0.8581 0.6559 0.5400 0.060 Uiso 1 1 calc R . .
C6 C 0.6879(5) 0.7512(7) 0.3373(6) 0.0568(19) Uani 1 1 d . . .
H6 H 0.6441 0.7915 0.3223 0.068 Uiso 1 1 calc R . .
C7 C 0.5901(4) 0.4018(5) 0.0478(6) 0.0387(14) Uani 1 1 d . . .
C8 C 0.7565(5) 0.6162(6) 0.1682(6) 0.0469(17) Uani 1 1 d . . .
H8A H 0.8047 0.5733 0.1979 0.056 Uiso 1 1 calc R . .
H8B H 0.7585 0.6786 0.1266 0.056 Uiso 1 1 calc R . .
C9 C 0.6510(4) 0.5562(7) -0.0309(6) 0.0472(16) Uani 1 1 d . . .
H9 H 0.6703 0.6083 -0.0581 0.057 Uiso 1 1 calc R . .
C10 C 0.5884(5) 0.4883(8) -0.1071(6) 0.061(2) Uani 1 1 d . . .
H10 H 0.5663 0.4951 -0.1857 0.073 Uiso 1 1 calc R . .
C11 C 0.5583(5) 0.4121(7) -0.0705(6) 0.0551(18) Uani 1 1 d . . .
H11 H 0.5166 0.3668 -0.1235 0.066 Uiso 1 1 calc R . .
C12 C 0.6846(3) 0.5458(5) 0.0862(5) 0.0366(13) Uani 1 1 d . . .
C13 C 0.6552(4) 0.4691(5) 0.1254(5) 0.0369(13) Uani 1 1 d . . .
H13 H 0.6787 0.4615 0.2042 0.044 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
Hg1 O3 2.282(5) . ?
Hg1 Cl2 2.361(2) . ?
Hg1 Cl1 2.394(2) . ?
Hg1 O2 2.491(3) . ?
O1 C1 1.252(8) . ?
O2 Hg1 2.491(3) 2_655 ?
O3 C1 1.257(8) . ?
N1 C3 1.317(10) . ?
N1 C4 1.346(9) . ?
N1 C8 1.487(8) . ?
C1 C7 1.500(10) . ?
C2 C6 1.390(10) . ?
C2 C5 1.392(9) . ?
C2 C2 1.485(12) 7_666 ?
C3 C6 1.381(11) . ?
C4 C5 1.354(10) . ?
C7 C11 1.406(10) . ?
C7 C13 1.409(9) . ?
C8 C12 1.518(9) . ?
C9 C12 1.384(9) . ?
C9 C10 1.384(11) . ?
C10 C11 1.356(12) . ?
C12 C13 1.373(9) . ?

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 Hg1 Cl2 108.58(16) . . ?
O3 Hg1 Cl1 116.95(16) . . ?
Cl2 Hg1 Cl1 131.07(8) . . ?
O3 Hg1 O2 87.98(18) . . ?
Cl2 Hg1 O2 102.45(7) . . ?
Cl1 Hg1 O2 96.27(12) . . ?
Hg1 O2 Hg1 122.4(3) . 2_655 ?
C1 O3 Hg1 120.3(5) . . ?
C3 N1 C4 120.3(6) . . ?
C3 N1 C8 120.9(6) . . ?
C4 N1 C8 118.8(6) . . ?
O1 C1 O3 126.1(6) . . ?
O1 C1 C7 118.5(6) . . ?
O3 C1 C7 115.5(6) . . ?
C6 C2 C5 116.9(6) . . ?
C6 C2 C2 121.5(7) . 7_666 ?
C5 C2 C2 121.7(7) . 7_666 ?
N1 C3 C6 121.6(7) . . ?
N1 C4 C5 120.5(7) . . ?
C4 C5 C2 121.1(6) . . ?
C3 C6 C2 119.5(7) . . ?
C11 C7 C13 118.1(6) . . ?
C11 C7 C1 121.8(6) . . ?
C13 C7 C1 120.0(6) . . ?
N1 C8 C12 111.4(5) . . ?
C12 C9 C10 119.3(6) . . ?
C11 C10 C9 121.9(6) . . ?
C10 C11 C7 119.8(7) . . ?
C13 C12 C9 119.9(6) . . ?
C13 C12 C8 121.8(6) . . ?
C9 C12 C8 118.2(6) . . ?
C12 C13 C7 120.9(6) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.14
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.216
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1476374'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H48 N8 O25 Pb2'
_chemical_formula_weight         1599.36

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'
Pb Pb -3.3944 10.1111 '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/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                   16.777(3)
_cell_length_b                   12.3446(19)
_cell_length_c                   13.270(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.886(2)
_cell_angle_gamma                90.00
_cell_volume                     2728.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    10871
_cell_measurement_theta_min      2.05
_cell_measurement_theta_max      25.05

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    6.260
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_T_max  0.331
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'R-AXIS RAPID'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            10871
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4771
_reflns_number_gt                4106
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0761P)²+0.1869P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4771
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.1174
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_restrained_S_all      1.181
_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
Pb1 Pb 0.002189(13) 0.231849(19) 0.947058(16) 0.04054(13) Uani 1 1 d . . .
O1 O -0.1652(14) -1.2317(18) 1.0945(17) 0.069(6) Uani 0.50 1 d P . .
O1A O -0.1623(15) -1.2146(17) 1.0484(13) 0.067(5) Uani 0.50 1 d P . .
O2 O -0.0868(3) -1.0813(4) 1.0997(3) 0.0520(11) Uani 1 1 d . . .
O3 O -0.0951(3) 0.0894(4) 0.8918(3) 0.0511(11) Uani 1 1 d . . .
O4 O -0.1535(4) 0.2064(5) 0.9836(5) 0.0717(16) Uani 1 1 d . . .
O5 O -0.0382(4) -0.0305(7) 0.6375(6) 0.115(3) Uani 1 1 d . . .
O6 O 0.0489(4) 0.0978(5) 0.6323(4) 0.0795(16) Uani 1 1 d . . .
O7 O 0.0775(3) -0.0686(4) 0.6057(5) 0.0745(15) Uani 1 1 d . . .
O8 O -0.5051(6) -0.4127(8) 1.1224(7) 0.097(3) Uiso 0.80 1 d P . .
O8A O -0.548(2) -0.404(3) 1.107(3) 0.061(9) Uiso 0.15 1 d P . .
O9A O -0.457(4) -0.318(6) 1.101(5) 0.088(18) Uiso 0.10 1 d P . .
O8B O -0.5886(14) -0.335(2) 1.1039(17) 0.096(6) Uiso 0.30 1 d P . .
O9 O -0.5028(6) -0.2603(9) 1.0420(8) 0.076(3) Uiso 0.65 1 d P . .
O10 O -0.5137(4) -0.2656(5) 1.2082(5) 0.0778(18) Uani 1 1 d . . .
N1 N -0.5137(4) -0.3120(5) 1.1271(5) 0.0584(15) Uani 1 1 d . . .
N2 N 0.0291(3) 0.0007(6) 0.6254(4) 0.0562(15) Uani 1 1 d . . .
N3 N -0.2728(3) -0.7155(4) 1.1958(4) 0.0412(12) Uani 1 1 d . . .
N4 N -0.3054(3) -0.2863(4) 0.8471(4) 0.0414(12) Uani 1 1 d . . .
C1 C -0.1554(4) 0.1233(5) 0.9298(4) 0.0426(14) Uani 1 1 d . . .
C2 C -0.2074(4) -0.6771(6) 1.1597(5) 0.0495(15) Uani 1 1 d . . .
H2 H -0.1577 -0.7081 1.1809 0.059 Uiso 1 1 calc R . .
C3 C -0.3008(4) -1.1096(5) 1.1083(4) 0.0433(14) Uani 1 1 d . . .
H3 H -0.3085 -1.1741 1.0723 0.052 Uiso 1 1 calc R . .
C4 C -0.3656(4) -1.0587(6) 1.1402(5) 0.0541(16) Uani 1 1 d . . .
H4 H -0.4166 -1.0888 1.1274 0.065 Uiso 1 1 calc R . .
C5 C -0.2659(5) -0.8102(6) 1.2672(5) 0.0519(16) Uani 1 1 d . . .
H5A H -0.3058 -0.8035 1.3140 0.062 Uiso 1 1 calc R . .
H5B H -0.2133 -0.8096 1.3066 0.062 Uiso 1 1 calc R . .
C6 C -0.2234(3) -1.0675(5) 1.1281(4) 0.0363(12) Uani 1 1 d . . .
C7 C -0.3538(4) -0.9610(6) 1.1922(5) 0.0524(16) Uani 1 1 d . . .
H7 H -0.3973 -0.9255 1.2146 0.063 Uiso 1 1 calc R . .
C8 C -0.1547(4) -1.1280(5) 1.0969(4) 0.0462(15) Uani 1 1 d . . .
C9 C -0.2928(3) -0.4547(5) 0.9848(4) 0.0349(12) Uani 1 1 d . . .
C10 C -0.2122(4) -0.5931(6) 1.0921(5) 0.0491(15) Uani 1 1 d . . .
H10 H -0.1659 -0.5675 1.0682 0.059 Uiso 1 1 calc R . .
C11 C -0.3436(4) -0.6722(6) 1.1657(5) 0.0532(17) Uani 1 1 d . . .
H11 H -0.3888 -0.6994 1.1913 0.064 Uiso 1 1 calc R . .
C12 C -0.3124(4) -0.1934(6) 0.7741(5) 0.0497(15) Uani 1 1 d . . .
H12A H -0.3627 -0.1988 0.7301 0.060 Uiso 1 1 calc R . .
H12B H -0.2690 -0.1969 0.7321 0.060 Uiso 1 1 calc R . .
C13 C -0.3792(4) -0.0410(6) 0.8568(5) 0.0547(17) Uani 1 1 d . . .
H13 H -0.4279 -0.0766 0.8403 0.066 Uiso 1 1 calc R . .
C14 C -0.3091(4) -0.0856(5) 0.8297(4) 0.0455(15) Uani 1 1 d . . .
C15 C -0.3035(4) 0.1083(5) 0.9357(4) 0.0475(15) Uani 1 1 d . . .
H15 H -0.3012 0.1716 0.9739 0.057 Uiso 1 1 calc R . .
C16 C -0.2333(4) 0.0648(5) 0.9059(4) 0.0391(13) Uani 1 1 d . . .
C17 C -0.2857(3) -0.5457(5) 1.0590(4) 0.0357(12) Uani 1 1 d . . .
C18 C -0.2354(4) -0.3348(6) 0.8715(5) 0.0498(16) Uani 1 1 d . . .
H18 H -0.1909 -0.3121 0.8416 0.060 Uiso 1 1 calc R . .
C19 C -0.3705(4) -0.3184(6) 0.8896(6) 0.0573(17) Uani 1 1 d . . .
H19 H -0.4191 -0.2826 0.8731 0.069 Uiso 1 1 calc R . .
C20 C -0.2133(3) -0.9682(4) 1.1797(4) 0.0362(12) Uani 1 1 d . . .
H20 H -0.1624 -0.9377 1.1926 0.043 Uiso 1 1 calc R . .
C21 C -0.2778(4) -0.9163(5) 1.2108(4) 0.0391(13) Uani 1 1 d . . .
C22 C -0.3521(4) -0.5890(6) 1.0985(5) 0.0487(15) Uani 1 1 d . . .
H22 H -0.4029 -0.5606 1.0784 0.058 Uiso 1 1 calc R . .
C23 C -0.2275(4) -0.4189(6) 0.9412(5) 0.0509(16) Uani 1 1 d . . .
H23 H -0.1777 -0.4513 0.9584 0.061 Uiso 1 1 calc R . .
C24 C -0.3765(4) 0.0574(6) 0.9087(5) 0.0564(17) Uani 1 1 d . . .
H24 H -0.4237 0.0888 0.9252 0.068 Uiso 1 1 calc R . .
C25 C -0.3662(4) -0.4026(6) 0.9563(5) 0.0516(16) Uani 1 1 d . . .
H25 H -0.4122 -0.4256 0.9830 0.062 Uiso 1 1 calc R . .
C26 C -0.2367(2) -0.0329(3) 0.8537(2) 0.0410(13) Uani 1 1 d . . .
H26 H -0.1899 -0.0631 0.8349 0.049 Uiso 1 1 calc R . .
O1W O 0.0077(2) 0.1010(3) 1.1124(2) 0.0501(11) Uani 1 1 d R . .
O2W O -0.0194(3) 0.2431(4) 0.7585(4) 0.0560(13) Uani 1 1 d . . .
O3W C -0.1640(14) -0.1421(10) 0.6930(4) 0.139(9) Uiso 0.50 1 d PR . .


_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
Pb1 O3 2.451(4) . ?
Pb1 O2 2.463(4) 3_547 ?
Pb1 O2W 2.489(5) . ?
Pb1 O1A 2.69(2) 3_547 ?
Pb1 O1W 2.718(3) . ?
Pb1 O4 2.732(6) . ?
O1 O1A 0.65(2) . ?
O1 C8 1.29(2) . ?
O1A C8 1.25(2) . ?
O1A Pb1 2.69(2) 3_547 ?
O2 C8 1.273(8) . ?
O2 Pb1 2.463(4) 3_547 ?
O3 C1 1.256(7) . ?
O4 C1 1.248(8) . ?
O5 N2 1.222(8) . ?
O6 N2 1.246(8) . ?
O7 N2 1.229(8) . ?
O8 O8A 0.73(4) . ?
O8 N1 1.254(12) . ?
O8 O9A 1.47(7) . ?
O8 O8B 1.69(3) . ?
O8A O8B 1.09(4) . ?
O8A N1 1.29(4) . ?
O8A O9A 1.87(8) . ?
O9A N1 1.06(7) . ?
O9A O9 1.25(7) . ?
O8B N1 1.29(2) . ?
O9 N1 1.328(12) . ?
O10 N1 1.219(9) . ?
N3 C11 1.320(8) . ?
N3 C2 1.336(8) . ?
N3 C5 1.501(8) . ?
N4 C18 1.324(9) . ?
N4 C19 1.347(9) . ?
N4 C12 1.497(9) . ?
C1 C16 1.492(8) . ?
C2 C10 1.367(9) . ?
C3 C4 1.366(9) . ?
C3 C6 1.394(8) . ?
C4 C7 1.392(11) . ?
C5 C21 1.510(9) . ?
C6 C20 1.404(8) . ?
C6 C8 1.473(8) . ?
C7 C21 1.384(9) . ?
C9 C23 1.372(8) . ?
C9 C25 1.400(8) . ?
C9 C17 1.489(8) . ?
C10 C17 1.387(8) . ?
C11 C22 1.357(9) . ?
C12 C14 1.519(10) . ?
C13 C14 1.384(9) . ?
C13 C24 1.395(11) . ?
C14 C26 1.380(7) . ?
C15 C24 1.386(9) . ?
C15 C16 1.394(8) . ?
C16 C26 1.388(7) . ?
C17 C22 1.394(8) . ?
C18 C23 1.386(9) . ?
C19 C25 1.362(10) . ?
C20 C21 1.363(8) . ?

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 Pb1 O2 76.49(16) . 3_547 ?
O3 Pb1 O2W 74.21(16) . . ?
O2 Pb1 O2W 78.89(16) 3_547 . ?
O3 Pb1 O1A 125.3(4) . 3_547 ?
O2 Pb1 O1A 48.8(4) 3_547 3_547 ?
O2W Pb1 O1A 93.0(4) . 3_547 ?
O3 Pb1 O1W 76.82(13) . . ?
O2 Pb1 O1W 77.87(13) 3_547 . ?
O2W Pb1 O1W 146.27(13) . . ?
O1A Pb1 O1W 89.8(4) 3_547 . ?
O3 Pb1 O4 49.76(15) . . ?
O2 Pb1 O4 123.39(16) 3_547 . ?
O2W Pb1 O4 99.09(19) . . ?
O1A Pb1 O4 164.0(5) 3_547 . ?
O1W Pb1 O4 74.29(17) . . ?
O1A O1 C8 71(3) . . ?
O1 O1A C8 79(3) . . ?
O1 O1A Pb1 98(4) . 3_547 ?
C8 O1A Pb1 90.9(12) . 3_547 ?
C8 O2 Pb1 101.0(4) . 3_547 ?
C1 O3 Pb1 100.4(4) . . ?
C1 O4 Pb1 87.3(4) . . ?
O8A O8 N1 76(3) . . ?
O8A O8 O9A 112(4) . . ?
N1 O8 O9A 45(3) . . ?
O8A O8 O8B 27(3) . . ?
N1 O8 O8B 49.3(9) . . ?
O9A O8 O8B 89(3) . . ?
O8 O8A O8B 135(5) . . ?
O8 O8A N1 70(3) . . ?
O8B O8A N1 65(2) . . ?
O8 O8A O9A 46(3) . . ?
O8B O8A O9A 94(4) . . ?
N1 O8A O9A 33(2) . . ?
N1 O9A O8 57(3) . . ?
N1 O9A O9 70(4) . . ?
O8 O9A O9 105(5) . . ?
N1 O9A O8A 42(3) . . ?
O8 O9A O8A 21.2(16) . . ?
O9 O9A O8A 85(4) . . ?
O8A O8B N1 65(2) . . ?
O8A O8B O8 18(2) . . ?
N1 O8B O8 47.5(9) . . ?
N1 O9 O9A 48(3) . . ?
O9A N1 O10 115(4) . . ?
O9A N1 O8 78(4) . . ?
O10 N1 O8 121.5(8) . . ?
O9A N1 O8B 143(4) . . ?
O10 N1 O8B 102.2(12) . . ?
O8 N1 O8B 83.2(13) . . ?
O9A N1 O8A 105(4) . . ?
O10 N1 O8A 123.4(17) . . ?
O8 N1 O8A 33.4(17) . . ?
O8B N1 O8A 49.9(19) . . ?
O9A N1 O9 62(4) . . ?
O10 N1 O9 122.6(8) . . ?
O8 N1 O9 113.9(8) . . ?
O8B N1 O9 97.7(12) . . ?
O8A N1 O9 110.6(16) . . ?
O5 N2 O7 116.9(7) . . ?
O5 N2 O6 122.5(7) . . ?
O7 N2 O6 120.6(6) . . ?
C11 N3 C2 119.7(6) . . ?
C11 N3 C5 120.3(6) . . ?
C2 N3 C5 119.9(6) . . ?
C18 N4 C19 120.3(6) . . ?
C18 N4 C12 120.2(5) . . ?
C19 N4 C12 119.4(6) . . ?
O4 C1 O3 122.5(6) . . ?
O4 C1 C16 118.8(6) . . ?
O3 C1 C16 118.7(5) . . ?
N3 C2 C10 121.2(6) . . ?
C4 C3 C6 121.9(6) . . ?
C3 C4 C7 118.7(6) . . ?
N3 C5 C21 111.5(5) . . ?
C3 C6 C20 118.1(5) . . ?
C3 C6 C8 120.0(5) . . ?
C20 C6 C8 121.8(5) . . ?
C21 C7 C4 120.5(6) . . ?
O1A C8 O2 116.0(12) . . ?
O1A C8 O1 29.8(10) . . ?
O2 C8 O1 124.6(11) . . ?
O1A C8 C6 123.0(12) . . ?
O2 C8 C6 119.3(5) . . ?
O1 C8 C6 113.6(11) . . ?
C23 C9 C25 117.3(6) . . ?
C23 C9 C17 121.1(5) . . ?
C25 C9 C17 121.6(5) . . ?
C2 C10 C17 120.5(6) . . ?
N3 C11 C22 121.7(6) . . ?
N4 C12 C14 111.2(5) . . ?
C14 C13 C24 119.8(6) . . ?
C26 C14 C13 120.2(6) . . ?
C26 C14 C12 120.3(6) . . ?
C13 C14 C12 119.4(6) . . ?
C24 C15 C16 120.3(6) . . ?
C26 C16 C15 119.3(5) . . ?
C26 C16 C1 120.6(5) . . ?
C15 C16 C1 120.1(6) . . ?
C10 C17 C22 116.1(6) . . ?
C10 C17 C9 121.7(5) . . ?
C22 C17 C9 122.2(5) . . ?
N4 C18 C23 120.9(6) . . ?
N4 C19 C25 121.0(6) . . ?
C21 C20 C6 120.3(5) . . ?
C20 C21 C7 120.3(6) . . ?
C20 C21 C5 119.7(6) . . ?
C7 C21 C5 119.9(6) . . ?
C11 C22 C17 120.8(6) . . ?
C9 C23 C18 120.4(6) . . ?
C15 C24 C13 119.8(6) . . ?
C19 C25 C9 120.1(6) . . ?
C14 C26 C16 120.5(5) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.264
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.255
