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

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#                 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.
#
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#  fide research purposes only. It may contain copyright material
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 N Nd O9 Si'
_chemical_formula_weight         716.85

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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                   24.3021(10)
_cell_length_b                   16.0142(6)
_cell_length_c                   22.0018(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.1380(10)
_cell_angle_gamma                90.00
_cell_volume                     8428.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.305
_cell_measurement_theta_max      27.741

_exptl_crystal_description       rod
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2872
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8290
_exptl_absorpt_correction_T_max  0.8703
_exptl_absorpt_process_details   SADABS;Bruker,2000

_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  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26138
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         28.30
_reflns_number_total             10198
_reflns_number_gt                7984
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10198
_refine_ls_number_parameters     379
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.211
_refine_ls_shift/su_max          0.004
_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
C19 C 0.30010(13) 0.22966(19) -0.27554(14) 0.0433(7) Uani 1 1 d . . .
O50 O 0.26560(9) -0.07008(13) 0.12461(11) 0.0540(6) Uani 1 1 d . . .
C24 C 0.28916(11) 0.61908(18) 0.05794(14) 0.0397(7) Uani 1 1 d . . .
C152 C 0.29323(16) -0.0129(2) 0.15320(16) 0.0620(10) Uani 1 1 d . . .
O51 O 0.30017(16) -0.0067(2) 0.21033(15) 0.1094(10) Uani 1 1 d U . .
C25 C 0.31058(11) 0.53429(17) 0.04592(12) 0.0368(6) Uani 1 1 d . . .
C26 C 0.30152(13) 0.46747(19) 0.08196(14) 0.0479(8) Uani 1 1 d . . .
H26 H 0.2819 0.4752 0.1142 0.057 Uiso 1 1 calc R . .
C27 C 0.34061(13) 0.52076(19) -0.00109(14) 0.0469(7) Uani 1 1 d . . .
H27 H 0.3472 0.5651 -0.0261 0.056 Uiso 1 1 calc R . .
C20 C 0.31952(12) 0.23781(19) -0.20683(12) 0.0412(7) Uani 1 1 d . . .
C23 C 0.39327(13) 0.2321(2) -0.11854(14) 0.0580(9) Uani 1 1 d . . .
H23 H 0.4308 0.2227 -0.1024 0.070 Uiso 1 1 calc R . .
C21 C 0.28279(13) 0.2610(2) -0.16861(14) 0.0501(8) Uani 1 1 d . . .
H21 H 0.2454 0.2709 -0.1850 0.060 Uiso 1 1 calc R . .
Nd1 Nd 0.758191(6) 0.288431(9) 0.095452(6) 0.03359(6) Uani 1 1 d . . .
O6 O 0.28413(10) 0.63813(13) 0.11168(9) 0.0537(6) Uani 1 1 d . . .
Si1 Si 0.38008(3) 0.27093(5) 0.00599(3) 0.03370(17) Uani 1 1 d . . .
O1 O 0.66542(8) 0.21016(12) 0.06499(10) 0.0436(5) Uani 1 1 d . . .
O4 O 0.33449(9) 0.21663(14) -0.31084(9) 0.0534(6) Uani 1 1 d . . .
O5 O 0.27771(8) 0.67126(12) 0.01390(8) 0.0407(5) Uani 1 1 d . . .
O2 O 0.66113(8) 0.33432(13) 0.10627(9) 0.0416(5) Uani 1 1 d . . .
C22 C 0.37461(14) 0.2228(2) -0.18180(15) 0.0616(10) Uani 1 1 d . . .
H22 H 0.3995 0.2064 -0.2072 0.074 Uiso 1 1 calc R . .
O3 O 0.24801(9) 0.23670(15) -0.29611(9) 0.0498(5) Uani 1 1 d . . .
C5 C 0.45784(12) 0.27223(17) 0.02777(12) 0.0363(6) Uani 1 1 d . . .
C8 C 0.35712(12) 0.25526(19) -0.07893(13) 0.0380(6) Uani 1 1 d . . .
C10 C 0.35402(11) 0.18495(18) 0.04979(13) 0.0363(6) Uani 1 1 d . . .
C17 C 0.35187(11) 0.37494(18) 0.02440(12) 0.0363(6) Uani 1 1 d . . .
C1 C 0.63695(12) 0.27131(18) 0.07935(12) 0.0365(6) Uani 1 1 d . . .
C2 C 0.57512(11) 0.27032(18) 0.06243(13) 0.0362(6) Uani 1 1 d . . .
C7 C 0.54652(13) 0.20030(18) 0.03882(15) 0.0480(8) Uani 1 1 d . . .
H7 H 0.5662 0.1517 0.0338 0.058 Uiso 1 1 calc R . .
C12 C 0.30311(14) 0.0558(2) 0.05592(15) 0.0565(9) Uani 1 1 d . . .
H12 H 0.2814 0.0132 0.0354 0.068 Uiso 1 1 calc R . .
C6 C 0.48913(13) 0.20073(19) 0.02236(16) 0.0498(8) Uani 1 1 d . . .
H6 H 0.4708 0.1520 0.0073 0.060 Uiso 1 1 calc R . .
O1W O 0.84415(9) 0.32693(17) 0.05776(10) 0.0636(6) Uani 1 1 d . . .
C13 C 0.31605(13) 0.05440(19) 0.11874(14) 0.0456(7) Uani 1 1 d . . .
C16 C 0.36086(13) 0.44327(19) -0.01134(14) 0.0473(8) Uani 1 1 d . . .
H16 H 0.3812 0.4362 -0.0431 0.057 Uiso 1 1 calc R . .
C15 C 0.36719(15) 0.1820(2) 0.11413(15) 0.0576(9) Uani 1 1 d . . .
H15 H 0.3898 0.2235 0.1350 0.069 Uiso 1 1 calc R . .
C4 C 0.48753(13) 0.34289(19) 0.05125(15) 0.0520(8) Uani 1 1 d . . .
H4 H 0.4681 0.3920 0.0555 0.062 Uiso 1 1 calc R . .
C9 C 0.30190(13) 0.2694(2) -0.10568(14) 0.0496(8) Uani 1 1 d . . .
H9 H 0.2767 0.2851 -0.0805 0.059 Uiso 1 1 calc R . .
C18 C 0.32103(13) 0.38939(19) 0.07121(14) 0.0467(8) Uani 1 1 d . . .
H18 H 0.3135 0.3450 0.0957 0.056 Uiso 1 1 calc R . .
C14 C 0.34750(15) 0.1188(2) 0.14784(14) 0.0613(10) Uani 1 1 d . . .
H14 H 0.3557 0.1202 0.1907 0.074 Uiso 1 1 calc R . .
C3 C 0.54500(12) 0.3423(2) 0.06839(15) 0.0518(8) Uani 1 1 d . . .
H3 H 0.5636 0.3906 0.0840 0.062 Uiso 1 1 calc R . .
C11 C 0.32192(14) 0.1201(2) 0.02171(14) 0.0533(8) Uani 1 1 d . . .
H11 H 0.3125 0.1191 -0.0211 0.064 Uiso 1 1 calc R . .
N1A N 0.6798(2) 0.4416(3) 0.2110(2) 0.1185(15) Uani 1 1 d U . .
H1AD H 0.7164 0.4504 0.2251 0.142 Uiso 1 1 calc R . .
H1AE H 0.6773 0.4106 0.1765 0.142 Uiso 1 1 calc R . .
C2A C 0.6591(3) 0.3930(5) 0.2552(3) 0.190(3) Uani 1 1 d U . .
H2AA H 0.6811 0.3431 0.2633 0.285 Uiso 1 1 calc R . .
H2AB H 0.6209 0.3784 0.2399 0.285 Uiso 1 1 calc R . .
H2AC H 0.6613 0.4244 0.2928 0.285 Uiso 1 1 calc R . .
C1A C 0.6562(4) 0.5162(6) 0.1946(4) 0.234(4) Uani 1 1 d U . .
H1AA H 0.6759 0.5427 0.1657 0.351 Uiso 1 1 calc R . .
H1AB H 0.6582 0.5508 0.2305 0.351 Uiso 1 1 calc R . .
H1AC H 0.6179 0.5083 0.1758 0.351 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C19 0.0450(18) 0.0462(19) 0.0367(16) -0.0037(13) 0.0011(14) -0.0017(14)
O50 0.0576(14) 0.0396(13) 0.0637(14) -0.0011(11) 0.0075(11) -0.0130(11)
C24 0.0329(15) 0.0392(17) 0.0445(17) 0.0036(13) -0.0005(13) 0.0042(12)
C152 0.086(3) 0.055(2) 0.045(2) -0.0006(17) 0.0143(19) -0.016(2)
O51 0.1441(19) 0.0987(17) 0.0870(16) 0.0009(14) 0.0250(15) -0.0458(15)
C25 0.0358(15) 0.0363(16) 0.0359(15) 0.0034(12) -0.0004(12) 0.0031(12)
C26 0.059(2) 0.0451(19) 0.0441(18) 0.0045(14) 0.0226(15) 0.0101(15)
C27 0.0542(19) 0.0390(17) 0.0494(18) 0.0136(14) 0.0148(15) 0.0070(14)
C20 0.0395(16) 0.0516(18) 0.0301(15) -0.0005(13) -0.0007(12) -0.0014(14)
C23 0.0364(17) 0.092(3) 0.0413(18) -0.0064(17) -0.0038(14) 0.0117(17)
C21 0.0322(15) 0.074(2) 0.0408(17) -0.0079(16) -0.0027(13) 0.0079(15)
Nd1 0.02987(8) 0.03793(10) 0.03166(9) 0.00130(6) 0.00185(6) 0.00040(7)
O6 0.0757(16) 0.0479(13) 0.0370(11) 0.0009(10) 0.0088(11) 0.0178(12)
Si1 0.0303(4) 0.0359(4) 0.0331(4) -0.0010(3) 0.0004(3) -0.0003(3)
O1 0.0333(11) 0.0459(13) 0.0514(12) -0.0029(10) 0.0066(9) 0.0017(9)
O4 0.0387(12) 0.0856(18) 0.0351(11) -0.0070(10) 0.0042(9) 0.0016(11)
O5 0.0424(11) 0.0399(12) 0.0385(11) 0.0084(9) 0.0035(9) 0.0094(9)
O2 0.0332(10) 0.0456(12) 0.0445(11) -0.0020(10) 0.0031(9) -0.0016(9)
C22 0.0427(18) 0.106(3) 0.0354(17) -0.0089(17) 0.0052(14) 0.0160(18)
O3 0.0396(12) 0.0729(16) 0.0343(11) -0.0062(10) -0.0006(9) 0.0039(11)
C5 0.0332(14) 0.0399(17) 0.0344(14) -0.0005(12) 0.0016(12) -0.0007(12)
C8 0.0350(15) 0.0406(16) 0.0370(15) -0.0012(13) 0.0029(12) -0.0004(13)
C10 0.0307(14) 0.0369(15) 0.0397(16) -0.0040(12) 0.0015(12) 0.0003(12)
C17 0.0326(14) 0.0382(16) 0.0358(15) 0.0029(12) 0.0000(12) 0.0008(12)
C1 0.0356(15) 0.0422(18) 0.0317(14) 0.0064(12) 0.0062(12) -0.0002(13)
C2 0.0288(14) 0.0415(17) 0.0381(15) 0.0016(12) 0.0048(12) -0.0002(12)
C7 0.0364(16) 0.0367(18) 0.069(2) -0.0050(15) 0.0039(15) 0.0052(13)
C12 0.063(2) 0.051(2) 0.051(2) -0.0050(16) -0.0023(16) -0.0247(17)
C6 0.0386(17) 0.0382(18) 0.069(2) -0.0080(15) 0.0007(15) -0.0046(14)
O1W 0.0454(13) 0.0944(18) 0.0532(14) -0.0165(13) 0.0148(11) -0.0182(13)
C13 0.0502(18) 0.0391(18) 0.0470(18) -0.0022(14) 0.0074(15) -0.0078(14)
C16 0.0520(19) 0.0444(19) 0.0494(18) 0.0086(14) 0.0197(15) 0.0093(15)
C15 0.074(2) 0.049(2) 0.0438(18) -0.0014(15) -0.0066(17) -0.0229(18)
C4 0.0384(17) 0.0416(18) 0.073(2) -0.0120(16) 0.0020(15) 0.0057(14)
C9 0.0342(16) 0.076(2) 0.0385(17) -0.0086(15) 0.0072(13) 0.0045(15)
C18 0.057(2) 0.0392(18) 0.0451(17) 0.0097(14) 0.0126(15) 0.0035(15)
C14 0.088(3) 0.053(2) 0.0378(17) -0.0001(15) -0.0010(17) -0.0188(19)
C3 0.0349(16) 0.0413(18) 0.076(2) -0.0140(16) 0.0002(15) -0.0036(14)
C11 0.061(2) 0.055(2) 0.0400(17) -0.0017(15) -0.0038(15) -0.0160(17)
N1A 0.127(4) 0.133(4) 0.102(3) -0.034(3) 0.041(3) -0.012(3)
C2A 0.252(7) 0.201(7) 0.144(5) 0.037(5) 0.109(5) 0.050(6)
C1A 0.258(8) 0.185(7) 0.279(8) 0.052(6) 0.104(7) 0.076(7)

_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. 
 The thermal parameters of N1a, C1a, C2a and O51 were restrained. Since O51
 is terminal O atom, the thermal parameter is little large. 
;

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
C19 O4 1.254(4) . ?
C19 O3 1.272(4) . ?
C19 C20 1.508(4) . ?
C19 Nd1 2.857(3) 8_455 ?
O50 C152 1.240(4) . ?
O50 Nd1 2.353(2) 3_445 ?
C24 O6 1.248(3) . ?
C24 O5 1.273(3) . ?
C24 C25 1.494(4) . ?
C24 Nd1 2.970(3) 3_455 ?
C152 O51 1.243(4) . ?
C152 C13 1.480(4) . ?
C25 C26 1.372(4) . ?
C25 C27 1.384(4) . ?
C26 C18 1.372(4) . ?
C26 H26 0.9300 . ?
C27 C16 1.368(4) . ?
C27 H27 0.9300 . ?
C20 C21 1.381(4) . ?
C20 C22 1.376(4) . ?
C23 C8 1.392(4) . ?
C23 C22 1.394(4) . ?
C23 H23 0.9300 . ?
C21 C9 1.387(4) . ?
C21 H21 0.9300 . ?
Nd1 O50 2.353(2) 3 ?
Nd1 O1W 2.458(2) . ?
Nd1 O3 2.474(2) 8_556 ?
Nd1 O5 2.4954(18) 5_665 ?
Nd1 O6 2.498(2) 3_545 ?
Nd1 O4 2.520(2) 8_556 ?
Nd1 O2 2.5214(19) . ?
Nd1 O1 2.5635(19) . ?
Nd1 O5 2.6954(19) 3_545 ?
Nd1 C19 2.857(3) 8_556 ?
Nd1 C1 2.918(3) . ?
Nd1 C24 2.970(3) 3_545 ?
O6 Nd1 2.498(2) 3_455 ?
Si1 C10 1.855(3) . ?
Si1 C5 1.866(3) . ?
Si1 C8 1.870(3) . ?
Si1 C17 1.873(3) . ?
O1 C1 1.271(3) . ?
O4 Nd1 2.520(2) 8_455 ?
O5 Nd1 2.4954(18) 5_665 ?
O5 Nd1 2.6954(19) 3_455 ?
O2 C1 1.262(3) . ?
C22 H22 0.9300 . ?
O3 Nd1 2.474(2) 8_455 ?
C5 C6 1.391(4) . ?
C5 C4 1.392(4) . ?
C8 C9 1.386(4) . ?
C10 C11 1.378(4) . ?
C10 C15 1.396(4) . ?
C17 C16 1.387(4) . ?
C17 C18 1.396(4) . ?
C1 C2 1.483(4) . ?
C2 C7 1.372(4) . ?
C2 C3 1.384(4) . ?
C7 C6 1.378(4) . ?
C7 H7 0.9300 . ?
C12 C13 1.363(4) . ?
C12 C11 1.399(4) . ?
C12 H12 0.9300 . ?
C6 H6 0.9300 . ?
C13 C14 1.374(4) . ?
C16 H16 0.9300 . ?
C15 C14 1.388(4) . ?
C15 H15 0.9300 . ?
C4 C3 1.381(4) . ?
C4 H4 0.9300 . ?
C9 H9 0.9300 . ?
C18 H18 0.9300 . ?
C14 H14 0.9300 . ?
C3 H3 0.9300 . ?
C11 H11 0.9300 . ?
N1A C1A 1.346(8) . ?
N1A C2A 1.405(7) . ?
N1A H1AD 0.9000 . ?
N1A H1AE 0.9000 . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?

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
O4 C19 O3 121.6(3) . . ?
O4 C19 C20 120.7(3) . . ?
O3 C19 C20 117.7(3) . . ?
O4 C19 Nd1 61.83(15) . 8_455 ?
O3 C19 Nd1 59.81(15) . 8_455 ?
C20 C19 Nd1 177.2(2) . 8_455 ?
C152 O50 Nd1 149.1(2) . 3_445 ?
O6 C24 O5 121.1(3) . . ?
O6 C24 C25 119.0(3) . . ?
O5 C24 C25 119.9(3) . . ?
O6 C24 Nd1 56.05(15) . 3_455 ?
O5 C24 Nd1 65.16(15) . 3_455 ?
C25 C24 Nd1 172.79(19) . 3_455 ?
O51 C152 O50 122.5(3) . . ?
O51 C152 C13 117.6(3) . . ?
O50 C152 C13 119.8(3) . . ?
C26 C25 C27 118.0(3) . . ?
C26 C25 C24 120.7(3) . . ?
C27 C25 C24 121.4(3) . . ?
C18 C26 C25 121.0(3) . . ?
C18 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C16 C27 C25 121.2(3) . . ?
C16 C27 H27 119.4 . . ?
C25 C27 H27 119.4 . . ?
C21 C20 C22 119.4(3) . . ?
C21 C20 C19 120.8(3) . . ?
C22 C20 C19 119.8(3) . . ?
C8 C23 C22 121.6(3) . . ?
C8 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C20 C21 C9 119.7(3) . . ?
C20 C21 H21 120.2 . . ?
C9 C21 H21 120.2 . . ?
O50 Nd1 O1W 79.73(8) 3 . ?
O50 Nd1 O3 84.81(8) 3 8_556 ?
O1W Nd1 O3 126.96(7) . 8_556 ?
O50 Nd1 O5 90.62(7) 3 5_665 ?
O1W Nd1 O5 77.49(7) . 5_665 ?
O3 Nd1 O5 153.42(7) 8_556 5_665 ?
O50 Nd1 O6 152.08(8) 3 3_545 ?
O1W Nd1 O6 94.70(8) . 3_545 ?
O3 Nd1 O6 76.76(7) 8_556 3_545 ?
O5 Nd1 O6 115.07(6) 5_665 3_545 ?
O50 Nd1 O4 78.34(8) 3 8_556 ?
O1W Nd1 O4 74.78(7) . 8_556 ?
O3 Nd1 O4 52.41(7) 8_556 8_556 ?
O5 Nd1 O4 151.55(7) 5_665 8_556 ?
O6 Nd1 O4 73.81(7) 3_545 8_556 ?
O50 Nd1 O2 73.83(7) 3 . ?
O1W Nd1 O2 145.43(8) . . ?
O3 Nd1 O2 72.69(6) 8_556 . ?
O5 Nd1 O2 80.88(6) 5_665 . ?
O6 Nd1 O2 118.95(7) 3_545 . ?
O4 Nd1 O2 119.87(7) 8_556 . ?
O50 Nd1 O1 124.31(7) 3 . ?
O1W Nd1 O1 142.66(7) . . ?
O3 Nd1 O1 86.55(7) 8_556 . ?
O5 Nd1 O1 74.47(6) 5_665 . ?
O6 Nd1 O1 75.78(7) 3_545 . ?
O4 Nd1 O1 133.22(7) 8_556 . ?
O2 Nd1 O1 51.16(6) . . ?
O50 Nd1 O5 146.91(7) 3 3_545 ?
O1W Nd1 O5 71.97(7) . 3_545 ?
O3 Nd1 O5 126.00(7) 8_556 3_545 ?
O5 Nd1 O5 67.10(7) 5_665 3_545 ?
O6 Nd1 O5 49.82(6) 3_545 3_545 ?
O4 Nd1 O5 109.38(6) 8_556 3_545 ?
O2 Nd1 O5 122.88(6) . 3_545 ?
O1 Nd1 O5 74.65(6) . 3_545 ?
O50 Nd1 C19 80.21(8) 3 8_556 ?
O1W Nd1 C19 100.67(8) . 8_556 ?
O3 Nd1 C19 26.38(8) 8_556 8_556 ?
O5 Nd1 C19 170.83(7) 5_665 8_556 ?
O6 Nd1 C19 73.94(8) 3_545 8_556 ?
O4 Nd1 C19 26.03(8) 8_556 8_556 ?
O2 Nd1 C19 96.41(8) . 8_556 ?
O1 Nd1 C19 110.70(8) . 8_556 ?
O5 Nd1 C19 121.14(7) 3_545 8_556 ?
O50 Nd1 C1 98.67(8) 3 . ?
O1W Nd1 C1 151.95(8) . . ?
O3 Nd1 C1 80.30(7) 8_556 . ?
O5 Nd1 C1 74.52(7) 5_665 . ?
O6 Nd1 C1 98.68(8) 3_545 . ?
O4 Nd1 C1 132.70(7) 8_556 . ?
O2 Nd1 C1 25.51(7) . . ?
O1 Nd1 C1 25.78(7) . . ?
O5 Nd1 C1 98.40(7) 3_545 . ?
C19 Nd1 C1 106.67(8) 8_556 . ?
O50 Nd1 C24 160.74(8) 3 3_545 ?
O1W Nd1 C24 82.14(8) . 3_545 ?
O3 Nd1 C24 101.11(8) 8_556 3_545 ?
O5 Nd1 C24 91.78(7) 5_665 3_545 ?
O6 Nd1 C24 24.48(7) 3_545 3_545 ?
O4 Nd1 C24 90.69(7) 8_556 3_545 ?
O2 Nd1 C24 125.41(7) . 3_545 ?
O1 Nd1 C24 74.64(7) . 3_545 ?
O5 Nd1 C24 25.37(6) 3_545 3_545 ?
C19 Nd1 C24 96.89(8) 8_556 3_545 ?
C1 Nd1 C24 100.39(8) . 3_545 ?
C24 O6 Nd1 99.47(17) . 3_455 ?
C10 Si1 C5 107.32(12) . . ?
C10 Si1 C8 110.51(13) . . ?
C5 Si1 C8 111.63(13) . . ?
C10 Si1 C17 112.11(13) . . ?
C5 Si1 C17 109.11(12) . . ?
C8 Si1 C17 106.22(13) . . ?
C1 O1 Nd1 92.89(16) . . ?
C19 O4 Nd1 92.14(18) . 8_455 ?
C24 O5 Nd1 153.69(19) . 5_665 ?
C24 O5 Nd1 89.47(16) . 3_455 ?
Nd1 O5 Nd1 112.90(7) 5_665 3_455 ?
C1 O2 Nd1 95.10(16) . . ?
C20 C22 C23 120.2(3) . . ?
C20 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C19 O3 Nd1 93.81(18) . 8_455 ?
C6 C5 C4 116.5(3) . . ?
C6 C5 Si1 120.9(2) . . ?
C4 C5 Si1 122.7(2) . . ?
C9 C8 C23 116.6(3) . . ?
C9 C8 Si1 119.9(2) . . ?
C23 C8 Si1 123.4(2) . . ?
C11 C10 C15 116.1(3) . . ?
C11 C10 Si1 123.0(2) . . ?
C15 C10 Si1 120.9(2) . . ?
C16 C17 C18 116.5(3) . . ?
C16 C17 Si1 118.6(2) . . ?
C18 C17 Si1 124.9(2) . . ?
O2 C1 O1 120.3(3) . . ?
O2 C1 C2 119.6(3) . . ?
O1 C1 C2 120.1(3) . . ?
O2 C1 Nd1 59.39(14) . . ?
O1 C1 Nd1 61.33(15) . . ?
C2 C1 Nd1 171.19(19) . . ?
C7 C2 C3 118.4(3) . . ?
C7 C2 C1 121.8(3) . . ?
C3 C2 C1 119.8(3) . . ?
C2 C7 C6 121.1(3) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C13 C12 C11 121.3(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C7 C6 C5 121.7(3) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C12 C13 C14 118.1(3) . . ?
C12 C13 C152 119.4(3) . . ?
C14 C13 C152 122.4(3) . . ?
C27 C16 C17 121.7(3) . . ?
C27 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C14 C15 C10 121.8(3) . . ?
C14 C15 H15 119.1 . . ?
C10 C15 H15 119.1 . . ?
C3 C4 C5 121.9(3) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C21 C9 C8 122.5(3) . . ?
C21 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C26 C18 C17 121.7(3) . . ?
C26 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C10 C11 C12 121.8(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C1A N1A C2A 119.4(6) . . ?
C1A N1A H1AD 107.5 . . ?
C2A N1A H1AD 107.5 . . ?
C1A N1A H1AE 107.5 . . ?
C2A N1A H1AE 107.5 . . ?
H1AD N1A H1AE 107.0 . . ?
N1A C2A H2AA 109.5 . . ?
N1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
N1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
N1A C1A H1AA 109.5 . . ?
N1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
N1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.069

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
_platon_squeeze_void_content
1 0.500 -0.015 0.003 1665 404 ' '
2 1.000 0.184 0.149 1665 404 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 921421'
#######################################################################
#
#                 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_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H60 Eu4 O30 Si3'
_chemical_formula_weight         2241.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Cccm '

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

_cell_length_a                   18.735(2)
_cell_length_b                   30.214(3)
_cell_length_c                   24.837(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     14059(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6221
_cell_measurement_theta_min      2.295
_cell_measurement_theta_max      22.351

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4392
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7335
_exptl_absorpt_correction_T_max  0.7703
_exptl_absorpt_process_details   SADABS;Bruker,2000

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43535
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         28.39
_reflns_number_total             8900
_reflns_number_gt                4891
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

 Because of disorder, some bond distances of C-C were restrained. Also the 
thermal O3, O4, O3a, o4a, C15, C16, C18, C19, O2w and O3w were restrained. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8900
_refine_ls_number_parameters     336
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1299
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.109
_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 0.176724(14) 0.193883(8) 0.0000 0.03738(7) Uani 1 2 d S . .
Eu2 Eu 0.272415(18) 0.044121(10) 0.0000 0.05598(9) Uani 1 2 d S . .
Si1 Si 0.0000 0.0000 0.2500 0.0406(6) Uani 1 4 d S . .
Si2 Si 0.5000 -0.11619(6) -0.2500 0.0507(5) Uani 1 2 d S . .
C8 C 0.3260(2) -0.21298(14) -0.42373(15) 0.0537(12) Uani 1 1 d . . .
C9 C 0.3655(2) -0.19172(12) -0.37769(14) 0.0487(11) Uani 1 1 d . . .
C1 C 0.1609(2) 0.10923(13) 0.07964(15) 0.0561(12) Uani 1 1 d . . .
O2 O 0.21470(17) 0.09232(10) 0.05841(11) 0.0773(10) Uani 1 1 d . . .
C2 C 0.1256(2) 0.08478(12) 0.12459(15) 0.0494(11) Uani 1 1 d . . .
C5 C 0.0542(2) 0.03575(12) 0.20528(13) 0.0438(11) Uani 1 1 d . . .
C12 C 0.4425(2) -0.14987(13) -0.29530(15) 0.0523(12) Uani 1 1 d . . .
C3 C 0.0608(2) 0.09852(13) 0.14390(15) 0.0578(13) Uani 1 1 d . . .
H3A H 0.0398 0.1239 0.1299 0.069 Uiso 1 1 calc R . .
O1 O 0.13561(18) 0.14434(9) 0.06590(12) 0.0802(10) Uani 1 1 d . . .
C6 C 0.1218(2) 0.02297(13) 0.18538(16) 0.0607(13) Uani 1 1 d . . .
H6A H 0.1438 -0.0020 0.1996 0.073 Uiso 1 1 calc R . .
C14 C 0.4242(3) -0.21122(15) -0.35481(17) 0.0740(15) Uani 1 1 d . . .
H14A H 0.4389 -0.2389 -0.3667 0.089 Uiso 1 1 calc R . .
C7 C 0.1559(2) 0.04663(14) 0.14547(17) 0.0658(14) Uani 1 1 d . . .
H7A H 0.1998 0.0369 0.1325 0.079 Uiso 1 1 calc R . .
C13 C 0.4620(2) -0.19016(15) -0.31422(17) 0.0716(14) Uani 1 1 d . . .
H13A H 0.5018 -0.2041 -0.2996 0.086 Uiso 1 1 calc R . .
C11 C 0.3839(2) -0.13164(14) -0.31836(16) 0.0692(14) Uani 1 1 d . . .
H11A H 0.3687 -0.1042 -0.3058 0.083 Uiso 1 1 calc R . .
C4 C 0.0260(2) 0.07503(12) 0.18410(16) 0.0600(13) Uani 1 1 d . . .
H4A H -0.0171 0.0857 0.1974 0.072 Uiso 1 1 calc R . .
C10 C 0.3455(2) -0.15108(14) -0.35925(16) 0.0628(13) Uani 1 1 d . . .
H10A H 0.3063 -0.1366 -0.3741 0.075 Uiso 1 1 calc R . .
O5 O 0.34863(18) -0.24910(9) -0.43929(12) 0.0752(10) Uani 1 1 d . . .
O1W O 0.0427(2) 0.20036(14) 0.0000 0.0951(18) Uani 1 2 d S . .
O6 O 0.27428(16) -0.19446(10) -0.44250(12) 0.0778(10) Uani 1 1 d . . .
O2W O 0.3721(4) 0.0993(2) 0.0000 0.181(3) Uani 1 2 d SU . .
O3W O 0.1515(4) -0.0005(2) 0.0000 0.157(2) Uani 1 2 d SU . .
C17 C 0.4447(2) -0.08056(14) -0.20378(14) 0.0599(13) Uani 1 1 d D . .
C21 C 0.3292(3) -0.00367(19) -0.08621(17) 0.0887(18) Uani 1 1 d . . .
C20 C 0.3700(2) -0.03202(15) -0.12694(16) 0.0677(14) Uani 1 1 d D A .
C15A C 0.3394(5) -0.0632(3) -0.1494(3) 0.076(3) Uani 0.50 1 d PD A 1
H15A H 0.2927 -0.0704 -0.1401 0.091 Uiso 0.50 1 calc PR A 1
C16A C 0.3750(4) -0.0872(3) -0.1883(3) 0.083(3) Uani 0.50 1 d PD A 1
H16A H 0.3499 -0.1097 -0.2054 0.099 Uiso 0.50 1 calc PR A 1
C18A C 0.4704(5) -0.0385(2) -0.1834(3) 0.064(3) Uani 0.50 1 d PD A 1
H18A H 0.5127 -0.0270 -0.1973 0.077 Uiso 0.50 1 calc PR A 1
C19A C 0.4354(4) -0.0151(3) -0.1448(3) 0.074(3) Uani 0.50 1 d PD A 1
H19A H 0.4540 0.0110 -0.1309 0.089 Uiso 0.50 1 calc PR A 1
O3A O 0.2695(3) -0.0131(2) -0.0690(2) 0.0754(15) Uani 0.50 1 d PU . 1
O4A O 0.3100(4) 0.0303(2) -0.0981(3) 0.0968(18) Uani 0.50 1 d PU . 1
C15 C 0.4109(6) -0.0726(3) -0.1098(4) 0.089(3) Uani 0.50 1 d PDU A 2
H15B H 0.4127 -0.0811 -0.0739 0.107 Uiso 0.50 1 calc PR A 2
C16 C 0.4453(6) -0.0965(3) -0.1487(3) 0.089(3) Uani 0.50 1 d PDU A 2
H16B H 0.4688 -0.1226 -0.1399 0.107 Uiso 0.50 1 calc PR A 2
C18 C 0.4085(4) -0.0486(2) -0.2180(3) 0.060(2) Uani 0.50 1 d PDU A 2
H18B H 0.4065 -0.0396 -0.2538 0.072 Uiso 0.50 1 calc PR A 2
C19 C 0.3721(5) -0.0272(3) -0.1792(3) 0.068(3) Uani 0.50 1 d PDU A 2
H19B H 0.3427 -0.0048 -0.1920 0.081 Uiso 0.50 1 calc PR A 2
O3 O 0.3375(5) -0.0196(3) -0.0387(3) 0.1178(19) Uani 0.50 1 d PU . 2
O4 O 0.3643(4) 0.0331(2) -0.0640(3) 0.0980(17) Uani 0.50 1 d PU . 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Eu1 0.03992(14) 0.03488(13) 0.03735(14) 0.000 0.000 -0.00071(13)
Eu2 0.05515(19) 0.05900(19) 0.05379(19) 0.000 0.000 0.00587(16)
Si1 0.0494(13) 0.0392(11) 0.0332(11) 0.000 0.000 0.000
Si2 0.0464(9) 0.0749(11) 0.0309(8) 0.000 -0.0080(7) 0.000
C8 0.061(3) 0.056(2) 0.044(2) -0.012(2) -0.002(2) -0.008(2)
C9 0.049(2) 0.056(2) 0.042(2) -0.0061(19) -0.0095(18) 0.000(2)
C1 0.068(3) 0.056(2) 0.045(2) 0.001(2) 0.005(2) -0.018(2)
O2 0.086(2) 0.092(2) 0.0539(17) -0.0151(17) 0.0260(16) -0.0336(19)
C2 0.058(3) 0.044(2) 0.046(2) 0.0026(19) 0.004(2) -0.001(2)
C5 0.048(2) 0.050(2) 0.034(2) -0.0002(17) -0.0009(18) 0.0047(19)
C12 0.051(2) 0.063(3) 0.043(2) -0.008(2) -0.0091(19) 0.013(2)
C3 0.071(3) 0.042(2) 0.061(3) 0.017(2) 0.007(2) 0.013(2)
O1 0.089(2) 0.0584(18) 0.093(2) 0.0371(16) 0.008(2) -0.0118(18)
C6 0.077(3) 0.055(2) 0.050(2) 0.012(2) 0.008(2) 0.016(2)
C14 0.094(4) 0.061(3) 0.067(3) -0.009(2) -0.021(3) 0.029(3)
C7 0.063(3) 0.075(3) 0.059(3) 0.009(2) 0.025(2) 0.013(2)
C13 0.070(3) 0.086(3) 0.058(3) -0.011(2) -0.034(2) 0.016(3)
C11 0.071(3) 0.074(3) 0.063(3) -0.033(2) -0.023(2) 0.020(2)
C4 0.056(3) 0.055(2) 0.069(3) 0.017(2) 0.016(2) 0.018(2)
C10 0.066(3) 0.067(3) 0.056(3) -0.017(2) -0.023(2) 0.021(2)
O5 0.096(2) 0.0635(18) 0.0658(19) -0.0302(15) -0.0138(18) -0.0054(17)
O1W 0.060(3) 0.077(3) 0.148(5) 0.000 0.000 -0.003(3)
O6 0.0677(19) 0.087(2) 0.079(2) -0.0174(18) -0.0398(16) 0.0000(19)
O2W 0.164(5) 0.152(5) 0.228(6) 0.000 0.000 0.049(4)
O3W 0.136(3) 0.175(4) 0.159(4) 0.000 0.000 0.042(3)
C17 0.054(3) 0.093(3) 0.032(2) -0.015(2) -0.0028(19) -0.010(2)
C21 0.127(5) 0.107(4) 0.033(2) -0.007(3) 0.011(3) -0.017(4)
C20 0.063(3) 0.093(3) 0.046(3) -0.008(2) 0.008(2) -0.006(3)
C15A 0.043(5) 0.108(7) 0.077(6) -0.030(6) 0.018(5) -0.011(5)
C16A 0.050(5) 0.118(7) 0.080(6) -0.051(6) -0.004(5) -0.019(6)
C18A 0.061(5) 0.063(5) 0.067(5) -0.034(4) 0.021(5) -0.014(5)
C19A 0.082(7) 0.061(6) 0.079(6) -0.018(5) -0.015(6) -0.008(5)
O3A 0.072(3) 0.089(3) 0.066(3) -0.018(3) 0.024(3) 0.005(3)
O4A 0.107(3) 0.097(3) 0.086(3) -0.005(3) 0.018(3) 0.021(3)
C15 0.113(6) 0.084(5) 0.070(5) 0.002(5) 0.014(5) 0.027(5)
C16 0.105(6) 0.090(5) 0.073(5) 0.005(5) 0.010(5) 0.019(5)
C18 0.065(5) 0.067(5) 0.049(4) 0.003(4) -0.007(4) 0.008(4)
C19 0.065(5) 0.070(5) 0.069(5) 0.005(4) -0.008(4) 0.009(4)
O3 0.131(3) 0.116(3) 0.107(3) -0.004(3) 0.031(3) 0.027(3)
O4 0.098(3) 0.100(3) 0.096(3) -0.025(3) 0.029(3) -0.005(3)

_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 O6 2.320(3) 11_556 ?
Eu1 O6 2.320(3) 4_554 ?
Eu1 O5 2.338(3) 16_556 ?
Eu1 O5 2.338(3) 7_554 ?
Eu1 O1 2.348(3) 10 ?
Eu1 O1 2.348(3) . ?
Eu1 O1W 2.519(5) . ?
Eu1 C1 3.247(4) 10 ?
Eu1 C1 3.247(4) . ?
Eu1 Eu1 4.3632(6) 13 ?
Eu2 O2 2.323(3) . ?
Eu2 O2 2.323(3) 10 ?
Eu2 O4 2.367(7) 10 ?
Eu2 O4 2.367(7) . ?
Eu2 O3A 2.434(6) 10 ?
Eu2 O3A 2.434(6) . ?
Eu2 O3 2.474(7) . ?
Eu2 O3 2.474(7) 10 ?
Eu2 O2W 2.502(8) . ?
Eu2 O4A 2.570(7) 10 ?
Eu2 O4A 2.570(7) . ?
Eu2 O3W 2.637(7) . ?
Si1 C5 1.852(4) 2 ?
Si1 C5 1.852(4) . ?
Si1 C5 1.852(4) 4 ?
Si1 C5 1.852(4) 3 ?
Si2 C12 1.860(4) 3_654 ?
Si2 C12 1.860(4) . ?
Si2 C17 1.884(4) 3_654 ?
Si2 C17 1.884(4) . ?
C8 O6 1.212(5) . ?
C8 O5 1.233(5) . ?
C8 C9 1.505(5) . ?
C9 C10 1.363(5) . ?
C9 C14 1.372(6) . ?
C1 O1 1.211(5) . ?
C1 O2 1.247(5) . ?
C1 C2 1.493(5) . ?
C2 C3 1.370(6) . ?
C2 C7 1.386(5) . ?
C5 C4 1.401(5) . ?
C5 C6 1.413(6) . ?
C12 C11 1.355(5) . ?
C12 C13 1.355(5) . ?
C3 C4 1.387(5) . ?
C3 H3A 0.9300 . ?
C6 C7 1.380(6) . ?
C6 H6A 0.9300 . ?
C14 C13 1.387(6) . ?
C14 H14A 0.9300 . ?
C7 H7A 0.9300 . ?
C13 H13A 0.9300 . ?
C11 C10 1.377(5) . ?
C11 H11A 0.9300 . ?
C4 H4A 0.9300 . ?
C10 H10A 0.9300 . ?
O5 Eu1 2.338(3) 7_544 ?
O6 Eu1 2.320(3) 11 ?
C17 C18 1.233(8) . ?
C17 C16A 1.376(8) . ?
C17 C16 1.450(8) . ?
C17 C18A 1.452(7) . ?
C21 O4A 1.128(8) . ?
C21 O3A 1.232(8) . ?
C21 O3 1.283(8) . ?
C21 O4 1.404(9) . ?
C21 C20 1.530(6) . ?
C20 C15A 1.235(10) . ?
C20 C19 1.306(8) . ?
C20 C19A 1.398(9) . ?
C20 C15 1.506(10) . ?
C15A C16A 1.382(10) . ?
C15A H15A 0.9300 . ?
C16A H16A 0.9300 . ?
C18A C19A 1.359(10) . ?
C18A H18A 0.9300 . ?
C19A H19A 0.9300 . ?
O3A O4A 1.679(10) . ?
C15 C16 1.368(11) . ?
C15 H15B 0.9300 . ?
C16 H16B 0.9300 . ?
C18 C19 1.347(10) . ?
C18 H18B 0.9300 . ?
C19 H19B 0.9300 . ?
O3 O4 1.784(10) . ?

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
O6 Eu1 O6 76.00(16) 11_556 4_554 ?
O6 Eu1 O5 75.97(11) 11_556 16_556 ?
O6 Eu1 O5 123.48(11) 4_554 16_556 ?
O6 Eu1 O5 123.48(11) 11_556 7_554 ?
O6 Eu1 O5 75.97(11) 4_554 7_554 ?
O5 Eu1 O5 80.32(14) 16_556 7_554 ?
O6 Eu1 O1 133.82(11) 11_556 10 ?
O6 Eu1 O1 80.45(11) 4_554 10 ?
O5 Eu1 O1 148.50(12) 16_556 10 ?
O5 Eu1 O1 87.33(10) 7_554 10 ?
O6 Eu1 O1 80.45(11) 11_556 . ?
O6 Eu1 O1 133.82(11) 4_554 . ?
O5 Eu1 O1 87.33(10) 16_556 . ?
O5 Eu1 O1 148.50(12) 7_554 . ?
O1 Eu1 O1 88.40(15) 10 . ?
O6 Eu1 O1W 141.72(8) 11_556 . ?
O6 Eu1 O1W 141.72(8) 4_554 . ?
O5 Eu1 O1W 74.94(11) 16_556 . ?
O5 Eu1 O1W 74.94(11) 7_554 . ?
O1 Eu1 O1W 73.89(11) 10 . ?
O1 Eu1 O1W 73.89(11) . . ?
O6 Eu1 C1 116.93(11) 11_556 10 ?
O6 Eu1 C1 72.71(11) 4_554 10 ?
O5 Eu1 C1 162.69(11) 16_556 10 ?
O5 Eu1 C1 99.72(10) 7_554 10 ?
O1 Eu1 C1 16.90(11) 10 10 ?
O1 Eu1 C1 83.83(10) . 10 ?
O1W Eu1 C1 88.29(11) . 10 ?
O6 Eu1 C1 72.71(11) 11_556 . ?
O6 Eu1 C1 116.93(11) 4_554 . ?
O5 Eu1 C1 99.72(10) 16_556 . ?
O5 Eu1 C1 162.69(11) 7_554 . ?
O1 Eu1 C1 83.83(10) 10 . ?
O1 Eu1 C1 16.90(11) . . ?
O1W Eu1 C1 88.29(11) . . ?
C1 Eu1 C1 75.07(14) 10 . ?
O6 Eu1 Eu1 59.89(8) 11_556 13 ?
O6 Eu1 Eu1 59.89(8) 4_554 13 ?
O5 Eu1 Eu1 63.59(8) 16_556 13 ?
O5 Eu1 Eu1 63.59(8) 7_554 13 ?
O1 Eu1 Eu1 134.58(8) 10 13 ?
O1 Eu1 Eu1 134.58(8) . 13 ?
O1W Eu1 Eu1 124.54(10) . 13 ?
C1 Eu1 Eu1 132.04(7) 10 13 ?
C1 Eu1 Eu1 132.04(7) . 13 ?
O2 Eu2 O2 77.31(15) . 10 ?
O2 Eu2 O4 90.4(2) . 10 ?
O2 Eu2 O4 147.80(18) 10 10 ?
O2 Eu2 O4 147.80(18) . . ?
O2 Eu2 O4 90.4(2) 10 . ?
O4 Eu2 O4 84.4(4) 10 . ?
O2 Eu2 O3A 89.74(17) . 10 ?
O2 Eu2 O3A 150.98(17) 10 10 ?
O4 Eu2 O3A 56.2(2) 10 10 ?
O4 Eu2 O3A 112.9(2) . 10 ?
O2 Eu2 O3A 150.98(17) . . ?
O2 Eu2 O3A 89.74(17) 10 . ?
O4 Eu2 O3A 112.9(2) 10 . ?
O4 Eu2 O3A 56.2(2) . . ?
O3A Eu2 O3A 89.4(3) 10 . ?
O2 Eu2 O3 163.83(19) . . ?
O2 Eu2 O3 118.3(2) 10 . ?
O4 Eu2 O3 78.1(3) 10 . ?
O4 Eu2 O3 43.2(2) . . ?
O3A Eu2 O3 74.4(2) 10 . ?
O3A Eu2 O3 35.4(2) . . ?
O2 Eu2 O3 118.3(2) . 10 ?
O2 Eu2 O3 163.83(19) 10 10 ?
O4 Eu2 O3 43.2(2) 10 10 ?
O4 Eu2 O3 78.1(3) . 10 ?
O3A Eu2 O3 35.4(2) 10 10 ?
O3A Eu2 O3 74.4(2) . 10 ?
O3 Eu2 O3 45.8(4) . 10 ?
O2 Eu2 O2W 85.97(15) . . ?
O2 Eu2 O2W 85.97(15) 10 . ?
O4 Eu2 O2W 63.3(2) 10 . ?
O4 Eu2 O2W 63.3(2) . . ?
O3A Eu2 O2W 119.31(18) 10 . ?
O3A Eu2 O2W 119.31(18) . . ?
O3 Eu2 O2W 98.7(2) . . ?
O3 Eu2 O2W 98.7(2) 10 . ?
O2 Eu2 O4A 68.72(18) . 10 ?
O2 Eu2 O4A 145.22(18) 10 10 ?
O4 Eu2 O4A 30.8(2) 10 10 ?
O4 Eu2 O4A 114.5(3) . 10 ?
O3A Eu2 O4A 39.1(2) 10 10 ?
O3A Eu2 O4A 123.9(2) . 10 ?
O3 Eu2 O4A 96.2(3) . 10 ?
O3 Eu2 O4A 50.9(2) 10 10 ?
O2W Eu2 O4A 84.47(18) . 10 ?
O2 Eu2 O4A 145.22(18) . . ?
O2 Eu2 O4A 68.72(18) 10 . ?
O4 Eu2 O4A 114.5(3) 10 . ?
O4 Eu2 O4A 30.8(2) . . ?
O3A Eu2 O4A 123.9(2) 10 . ?
O3A Eu2 O4A 39.1(2) . . ?
O3 Eu2 O4A 50.9(2) . . ?
O3 Eu2 O4A 96.2(3) 10 . ?
O2W Eu2 O4A 84.47(18) . . ?
O4A Eu2 O4A 142.9(3) 10 . ?
O2 Eu2 O3W 85.46(14) . . ?
O2 Eu2 O3W 85.46(14) 10 . ?
O4 Eu2 O3W 123.6(2) 10 . ?
O4 Eu2 O3W 123.6(2) . . ?
O3A Eu2 O3W 67.51(18) 10 . ?
O3A Eu2 O3W 67.51(18) . . ?
O3 Eu2 O3W 91.4(2) . . ?
O3 Eu2 O3W 91.4(2) 10 . ?
O2W Eu2 O3W 169.0(2) . . ?
O4A Eu2 O3W 98.76(18) 10 . ?
O4A Eu2 O3W 98.76(18) . . ?
C5 Si1 C5 106.3(2) 2 . ?
C5 Si1 C5 108.7(2) 2 4 ?
C5 Si1 C5 113.5(2) . 4 ?
C5 Si1 C5 113.5(2) 2 3 ?
C5 Si1 C5 108.7(2) . 3 ?
C5 Si1 C5 106.3(2) 4 3 ?
C12 Si2 C12 113.7(3) 3_654 . ?
C12 Si2 C17 111.28(17) 3_654 3_654 ?
C12 Si2 C17 105.20(17) . 3_654 ?
C12 Si2 C17 105.20(17) 3_654 . ?
C12 Si2 C17 111.28(17) . . ?
C17 Si2 C17 110.3(3) 3_654 . ?
O6 C8 O5 124.3(4) . . ?
O6 C8 C9 119.2(4) . . ?
O5 C8 C9 116.5(4) . . ?
C10 C9 C14 117.9(4) . . ?
C10 C9 C8 120.3(4) . . ?
C14 C9 C8 121.7(4) . . ?
O1 C1 O2 123.8(4) . . ?
O1 C1 C2 118.1(4) . . ?
O2 C1 C2 118.1(4) . . ?
O1 C1 Eu1 34.3(2) . . ?
O2 C1 Eu1 89.5(2) . . ?
C2 C1 Eu1 152.3(3) . . ?
C1 O2 Eu2 153.8(3) . . ?
C3 C2 C7 119.0(4) . . ?
C3 C2 C1 120.3(3) . . ?
C7 C2 C1 120.6(4) . . ?
C4 C5 C6 115.9(3) . . ?
C4 C5 Si1 120.9(3) . . ?
C6 C5 Si1 122.8(3) . . ?
C11 C12 C13 115.9(4) . . ?
C11 C12 Si2 120.1(3) . . ?
C13 C12 Si2 123.0(3) . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C1 O1 Eu1 128.8(3) . . ?
C7 C6 C5 121.7(4) . . ?
C7 C6 H6A 119.1 . . ?
C5 C6 H6A 119.1 . . ?
C9 C14 C13 120.9(4) . . ?
C9 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C6 C7 C2 120.6(4) . . ?
C6 C7 H7A 119.7 . . ?
C2 C7 H7A 119.7 . . ?
C12 C13 C14 121.8(4) . . ?
C12 C13 H13A 119.1 . . ?
C14 C13 H13A 119.1 . . ?
C12 C11 C10 124.2(4) . . ?
C12 C11 H11A 117.9 . . ?
C10 C11 H11A 117.9 . . ?
C3 C4 C5 121.8(4) . . ?
C3 C4 H4A 119.1 . . ?
C5 C4 H4A 119.1 . . ?
C9 C10 C11 119.2(4) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
C8 O5 Eu1 141.7(3) . 7_544 ?
C8 O6 Eu1 150.5(3) . 11 ?
C18 C17 C16A 70.9(6) . . ?
C18 C17 C16 122.4(6) . . ?
C16A C17 C16 72.3(6) . . ?
C18 C17 C18A 66.2(5) . . ?
C16A C17 C18A 110.2(6) . . ?
C16 C17 C18A 87.7(5) . . ?
C18 C17 Si2 125.1(4) . . ?
C16A C17 Si2 127.5(5) . . ?
C16 C17 Si2 112.4(5) . . ?
C18A C17 Si2 122.1(4) . . ?
O4A C21 O3A 90.6(7) . . ?
O4A C21 O3 128.4(7) . . ?
O3A C21 O3 72.7(5) . . ?
O4A C21 O4 62.1(6) . . ?
O3A C21 O4 118.1(6) . . ?
O3 C21 O4 83.1(5) . . ?
O4A C21 C20 119.8(5) . . ?
O3A C21 C20 123.7(5) . . ?
O3 C21 C20 109.7(6) . . ?
O4 C21 C20 118.0(5) . . ?
O4A C21 Eu2 66.9(5) . . ?
O3A C21 Eu2 60.4(3) . . ?
O3 C21 Eu2 62.3(4) . . ?
O4 C21 Eu2 57.9(3) . . ?
C20 C21 Eu2 170.6(4) . . ?
C15A C20 C19 69.5(6) . . ?
C15A C20 C19A 122.9(6) . . ?
C19 C20 C19A 67.6(6) . . ?
C15A C20 C15 75.2(6) . . ?
C19 C20 C15 110.9(6) . . ?
C19A C20 C15 86.7(6) . . ?
C15A C20 C21 119.5(6) . . ?
C19 C20 C21 127.5(6) . . ?
C19A C20 C21 116.2(5) . . ?
C15 C20 C21 121.5(5) . . ?
C20 C15A C16A 119.4(8) . . ?
C20 C15A H15A 120.3 . . ?
C16A C15A H15A 120.3 . . ?
C17 C16A C15A 125.3(8) . . ?
C17 C16A H16A 117.3 . . ?
C15A C16A H16A 117.3 . . ?
C19A C18A C17 122.7(7) . . ?
C19A C18A H18A 118.6 . . ?
C17 C18A H18A 118.6 . . ?
C18A C19A C20 117.2(7) . . ?
C18A C19A H19A 121.4 . . ?
C20 C19A H19A 121.4 . . ?
C21 O3A O4A 42.2(4) . . ?
C21 O3A Eu2 93.5(4) . . ?
O4A O3A Eu2 74.8(3) . . ?
C21 O4A O3A 47.2(5) . . ?
C21 O4A Eu2 89.3(5) . . ?
O3A O4A Eu2 66.1(3) . . ?
C16 C15 C20 118.0(8) . . ?
C16 C15 H15B 121.0 . . ?
C20 C15 H15B 121.0 . . ?
C15 C16 C17 119.1(8) . . ?
C15 C16 H16B 120.4 . . ?
C17 C16 H16B 120.4 . . ?
C17 C18 C19 116.7(7) . . ?
C17 C18 H18B 121.7 . . ?
C19 C18 H18B 121.7 . . ?
C20 C19 C18 132.3(8) . . ?
C20 C19 H19B 113.8 . . ?
C18 C19 H19B 113.8 . . ?
C21 O3 O4 51.4(4) . . ?
C21 O3 Eu2 90.4(5) . . ?
O4 O3 Eu2 65.2(3) . . ?
C21 O4 O3 45.5(4) . . ?
C21 O4 Eu2 92.0(4) . . ?
O3 O4 Eu2 71.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        28.39
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.662
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.113


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
_platon_squeeze_void_content
1 -0.007 -0.001 -0.006 6568 1426 ' '
2 0.000 0.500 0.000 38 11 ' '
3 0.000 0.500 0.500 38 11 ' '
4 0.500 0.000 0.000 38 11 ' '
5 0.500 0.000 0.500 38 11 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 921422'
#######################################################################
#
#                 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_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H60 Er4 O30 Si3'
_chemical_formula_weight         2302.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Cccm '

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

_cell_length_a                   18.774(2)
_cell_length_b                   29.704(3)
_cell_length_c                   24.890(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13880(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5794
_cell_measurement_theta_min      2.375
_cell_measurement_theta_max      23.569

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4472
_exptl_absorpt_coefficient_mu    2.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6648
_exptl_absorpt_correction_T_max  0.7559
_exptl_absorpt_process_details   ?

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43190
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0929
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         28.38
_reflns_number_total             8819
_reflns_number_gt                5172
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

Because of disorder, some bond distances of c--c were restrained. Also 
thermal parameters of o2w, o3w and disordered atoms were restrained. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8819
_refine_ls_number_parameters     336
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.0772
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.012
_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
Er1 Er 0.176871(19) 0.194614(10) 0.0000 0.03068(9) Uani 1 2 d S . .
Er2 Er 0.26829(2) 0.041701(11) 0.0000 0.04349(12) Uani 1 2 d S . .
Si1 Si 0.0000 0.0000 0.2500 0.0371(8) Uani 1 4 d S . .
Si2 Si 0.5000 -0.11656(7) -0.2500 0.0417(6) Uani 1 2 d S . .
C8 C 0.3221(3) -0.21141(18) -0.42500(19) 0.0407(14) Uani 1 1 d . . .
C9 C 0.3638(3) -0.19072(17) -0.37902(17) 0.0379(13) Uani 1 1 d . . .
C1 C 0.1610(4) 0.10800(19) 0.0778(2) 0.0482(17) Uani 1 1 d . . .
O2 O 0.2131(2) 0.08885(12) 0.05702(13) 0.0599(12) Uani 1 1 d . . .
C2 C 0.1254(3) 0.08466(16) 0.12372(19) 0.0432(15) Uani 1 1 d . . .
C5 C 0.0545(3) 0.03609(16) 0.20501(17) 0.0403(14) Uani 1 1 d . . .
C12 C 0.4418(3) -0.15025(18) -0.29563(17) 0.0401(14) Uani 1 1 d . . .
C3 C 0.0604(3) 0.09867(16) 0.14190(19) 0.0493(16) Uani 1 1 d . . .
H3A H 0.0394 0.1243 0.1273 0.059 Uiso 1 1 calc R . .
O1 O 0.1348(2) 0.14508(12) 0.06341(13) 0.0628(13) Uani 1 1 d . . .
C6 C 0.1209(3) 0.02351(17) 0.1864(2) 0.0568(18) Uani 1 1 d . . .
H6A H 0.1425 -0.0020 0.2008 0.068 Uiso 1 1 calc R . .
C14 C 0.4213(3) -0.21201(17) -0.3564(2) 0.0597(19) Uani 1 1 d . . .
H14A H 0.4344 -0.2404 -0.3686 0.072 Uiso 1 1 calc R . .
C7 C 0.1567(3) 0.04788(17) 0.1466(2) 0.0592(19) Uani 1 1 d . . .
H7A H 0.2019 0.0390 0.1356 0.071 Uiso 1 1 calc R . .
C13 C 0.4605(3) -0.19175(19) -0.3154(2) 0.0618(19) Uani 1 1 d . . .
H13A H 0.5000 -0.2065 -0.3013 0.074 Uiso 1 1 calc R . .
C11 C 0.3849(3) -0.12938(18) -0.3191(2) 0.0610(19) Uani 1 1 d . . .
H11A H 0.3722 -0.1008 -0.3070 0.073 Uiso 1 1 calc R . .
C4 C 0.0255(3) 0.07473(17) 0.1822(2) 0.0531(17) Uani 1 1 d . . .
H4A H -0.0186 0.0849 0.1943 0.064 Uiso 1 1 calc R . .
C10 C 0.3452(3) -0.14875(18) -0.3600(2) 0.0597(18) Uani 1 1 d . . .
H10A H 0.3064 -0.1335 -0.3745 0.072 Uiso 1 1 calc R . .
O5 O 0.3426(2) -0.24927(12) -0.44025(13) 0.0680(14) Uani 1 1 d . . .
O1W O 0.0502(3) 0.20317(16) 0.0000 0.0641(16) Uani 1 2 d S . .
O6 O 0.2722(2) -0.18907(13) -0.44501(15) 0.0668(13) Uani 1 1 d . . .
O2W O 0.3472(4) 0.1042(2) 0.0000 0.117(3) Uani 1 2 d SU . .
O3W O 0.1574(4) -0.0014(2) 0.0000 0.130(3) Uani 1 2 d SU . .
C17 C 0.4457(4) -0.0806(2) -0.2038(2) 0.0494(16) Uani 1 1 d D . .
C21 C 0.3306(5) -0.0048(2) -0.0834(2) 0.061(2) Uani 1 1 d . . .
C20 C 0.3711(4) -0.0304(2) -0.1258(2) 0.0600(19) Uani 1 1 d D A .
C15A C 0.3401(8) -0.0606(5) -0.1498(5) 0.084(5) Uani 0.50 1 d PDU A 1
H15A H 0.2928 -0.0672 -0.1420 0.100 Uiso 0.50 1 calc PR A 1
C16A C 0.3781(7) -0.0858(5) -0.1901(5) 0.088(5) Uani 0.50 1 d PDU A 1
H16A H 0.3526 -0.1079 -0.2083 0.106 Uiso 0.50 1 calc PR A 1
C18A C 0.4726(7) -0.0390(4) -0.1809(4) 0.062(4) Uani 0.50 1 d PDU A 1
H18A H 0.5163 -0.0283 -0.1931 0.075 Uiso 0.50 1 calc PR A 1
C19A C 0.4376(6) -0.0146(4) -0.1425(5) 0.069(4) Uani 0.50 1 d PDU A 1
H19A H 0.4573 0.0115 -0.1280 0.083 Uiso 0.50 1 calc PR A 1
O3A O 0.2699(5) -0.0132(3) -0.0679(3) 0.059(2) Uani 0.50 1 d PU . 1
O4A O 0.3138(6) 0.0287(4) -0.0918(3) 0.078(3) Uani 0.50 1 d PU . 1
C15 C 0.4101(8) -0.0734(4) -0.1110(5) 0.087(4) Uani 0.50 1 d PDU A 2
H15B H 0.4102 -0.0829 -0.0754 0.105 Uiso 0.50 1 calc PR A 2
C16 C 0.4454(8) -0.0987(4) -0.1493(4) 0.082(4) Uani 0.50 1 d PDU A 2
H16B H 0.4676 -0.1257 -0.1407 0.098 Uiso 0.50 1 calc PR A 2
C18 C 0.4074(7) -0.0474(4) -0.2165(4) 0.050(3) Uani 0.50 1 d PD A 2
H18B H 0.4038 -0.0388 -0.2523 0.060 Uiso 0.50 1 calc PR A 2
C19 C 0.3710(7) -0.0237(4) -0.1781(4) 0.050(3) Uani 0.50 1 d PD A 2
H19B H 0.3429 -0.0001 -0.1904 0.060 Uiso 0.50 1 calc PR A 2
O3 O 0.3336(8) -0.0202(4) -0.0377(4) 0.130(4) Uani 0.50 1 d PU . 2
O4 O 0.3638(6) 0.0302(4) -0.0586(4) 0.097(3) Uani 0.50 1 d PU . 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Er1 0.0407(2) 0.02537(17) 0.02594(17) 0.000 0.000 0.00098(16)
Er2 0.0552(3) 0.0380(2) 0.0373(2) 0.000 0.000 0.00629(19)
Si1 0.052(2) 0.0344(17) 0.0251(15) 0.000 0.000 0.000
Si2 0.0466(16) 0.0544(15) 0.0242(11) 0.000 -0.0068(11) 0.000
C8 0.054(4) 0.038(3) 0.030(3) -0.004(2) -0.001(3) -0.013(3)
C9 0.046(4) 0.039(3) 0.029(3) -0.005(2) -0.011(3) 0.001(3)
C1 0.072(5) 0.043(4) 0.030(3) 0.000(3) 0.003(3) -0.016(3)
O2 0.076(4) 0.062(3) 0.042(2) -0.0015(19) 0.023(2) -0.009(2)
C2 0.068(5) 0.028(3) 0.033(3) 0.005(2) 0.011(3) 0.009(3)
C5 0.057(4) 0.039(3) 0.025(3) 0.004(2) 0.000(3) 0.011(3)
C12 0.042(4) 0.053(4) 0.025(3) -0.006(2) -0.009(3) 0.006(3)
C3 0.070(5) 0.031(3) 0.047(3) 0.015(3) 0.008(3) 0.014(3)
O1 0.085(4) 0.045(3) 0.058(3) 0.025(2) 0.003(2) -0.011(2)
C6 0.075(5) 0.048(4) 0.047(4) 0.016(3) 0.017(4) 0.025(3)
C14 0.083(6) 0.044(4) 0.052(4) -0.014(3) -0.026(4) 0.024(3)
C7 0.074(5) 0.054(4) 0.050(4) 0.013(3) 0.029(3) 0.024(3)
C13 0.077(5) 0.060(4) 0.048(4) -0.011(3) -0.033(3) 0.026(4)
C11 0.072(5) 0.052(4) 0.059(4) -0.034(3) -0.030(4) 0.017(3)
C4 0.060(5) 0.050(4) 0.049(4) 0.016(3) 0.014(3) 0.017(3)
C10 0.067(5) 0.057(4) 0.055(4) -0.020(3) -0.029(3) 0.020(3)
O5 0.110(5) 0.042(3) 0.052(2) -0.0194(19) -0.024(2) 0.003(2)
O1W 0.049(4) 0.067(4) 0.076(4) 0.000 0.000 0.000(3)
O6 0.067(3) 0.065(3) 0.068(3) -0.020(2) -0.032(2) 0.013(3)
O2W 0.095(6) 0.089(5) 0.166(6) 0.000 0.000 -0.012(4)
O3W 0.114(6) 0.139(6) 0.138(5) 0.000 0.000 0.065(5)
C17 0.056(5) 0.066(4) 0.027(3) -0.009(3) 0.004(3) -0.009(4)
C21 0.093(7) 0.057(5) 0.033(4) 0.002(3) -0.008(4) 0.000(5)
C20 0.068(6) 0.072(5) 0.040(4) -0.020(3) 0.003(4) 0.009(4)
C15A 0.060(8) 0.102(8) 0.089(8) -0.033(7) 0.026(7) 0.002(7)
C16A 0.082(9) 0.095(8) 0.088(8) -0.055(7) -0.005(7) -0.011(7)
C18A 0.062(8) 0.063(7) 0.062(7) -0.028(6) 0.019(6) -0.011(6)
C19A 0.067(8) 0.065(7) 0.077(7) -0.027(6) 0.019(7) -0.015(6)
O3A 0.046(5) 0.073(6) 0.058(5) -0.034(4) 0.006(5) -0.007(5)
O4A 0.097(7) 0.073(6) 0.065(6) 0.000(5) 0.026(5) 0.039(6)
C15 0.117(9) 0.094(8) 0.051(6) 0.012(6) 0.014(7) 0.040(7)
C16 0.110(9) 0.079(7) 0.056(7) -0.003(6) 0.018(7) 0.045(7)
C18 0.074(10) 0.042(7) 0.035(7) 0.000(6) -0.008(7) 0.011(7)
C19 0.068(10) 0.042(7) 0.040(7) 0.000(6) -0.005(7) 0.014(6)
O3 0.170(9) 0.124(7) 0.095(6) 0.012(5) 0.044(6) 0.078(7)
O4 0.089(7) 0.092(6) 0.108(7) -0.055(6) 0.020(6) -0.028(5)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O6 2.259(4) 4_554 ?
Er1 O6 2.259(4) 11_556 ?
Er1 O5 2.263(3) 7_554 ?
Er1 O5 2.263(3) 16_556 ?
Er1 O1 2.298(3) 10 ?
Er1 O1 2.298(3) . ?
Er1 O1W 2.391(6) . ?
Er2 O2 2.247(4) . ?
Er2 O2 2.247(4) 10 ?
Er2 O4 2.337(10) 10 ?
Er2 O4 2.337(10) . ?
Er2 O3A 2.349(7) 10 ?
Er2 O3A 2.349(7) . ?
Er2 O2W 2.375(7) . ?
Er2 O3 2.401(9) 10 ?
Er2 O3 2.401(9) . ?
Er2 O3W 2.444(8) . ?
Er2 O4A 2.471(8) 10 ?
Er2 O4A 2.471(8) . ?
Si1 C5 1.858(5) 2 ?
Si1 C5 1.858(5) . ?
Si1 C5 1.858(5) 4 ?
Si1 C5 1.858(5) 3 ?
Si2 C12 1.867(5) 3_654 ?
Si2 C12 1.867(5) . ?
Si2 C17 1.871(6) . ?
Si2 C17 1.871(6) 3_654 ?
C8 O5 1.248(5) . ?
C8 O6 1.251(6) . ?
C8 C9 1.517(6) . ?
C9 C14 1.372(7) . ?
C9 C10 1.378(6) . ?
C1 O2 1.244(7) . ?
C1 O1 1.259(6) . ?
C1 C2 1.495(7) . ?
C2 C7 1.365(6) . ?
C2 C3 1.365(7) . ?
C5 C6 1.380(7) . ?
C5 C4 1.392(6) . ?
C12 C11 1.365(7) . ?
C12 C13 1.373(6) . ?
C3 C4 1.394(6) . ?
C3 H3A 0.9300 . ?
C6 C7 1.400(7) . ?
C6 H6A 0.9300 . ?
C14 C13 1.394(7) . ?
C14 H14A 0.9300 . ?
C7 H7A 0.9300 . ?
C13 H13A 0.9300 . ?
C11 C10 1.387(6) . ?
C11 H11A 0.9300 . ?
C4 H4A 0.9300 . ?
C10 H10A 0.9300 . ?
O5 Er1 2.263(3) 7_544 ?
O6 Er1 2.259(4) 11 ?
C17 C18 1.261(10) . ?
C17 C16A 1.324(12) . ?
C17 C18A 1.450(10) . ?
C17 C16 1.461(10) . ?
C21 O4A 1.063(9) . ?
C21 O3A 1.228(10) . ?
C21 O3 1.229(10) . ?
C21 O4 1.360(10) . ?
C21 C20 1.507(8) . ?
C20 C15A 1.224(14) . ?
C20 C19 1.315(9) . ?
C20 C19A 1.397(11) . ?
C20 C15 1.519(13) . ?
C15A C16A 1.442(12) . ?
C15A H15A 0.9300 . ?
C16A H16A 0.9300 . ?
C18A C19A 1.370(11) . ?
C18A H18A 0.9300 . ?
C19A H19A 0.9300 . ?
O3A O4A 1.606(13) . ?
C15 C16 1.382(12) . ?
C15 H15B 0.9300 . ?
C16 H16B 0.9300 . ?
C18 C19 1.368(11) . ?
C18 H18B 0.9300 . ?
C19 H19B 0.9300 . ?
O3 O4 1.684(14) . ?

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
O6 Er1 O6 74.6(2) 4_554 11_556 ?
O6 Er1 O5 77.49(15) 4_554 7_554 ?
O6 Er1 O5 125.41(14) 11_556 7_554 ?
O6 Er1 O5 125.41(14) 4_554 16_556 ?
O6 Er1 O5 77.49(15) 11_556 16_556 ?
O5 Er1 O5 82.15(18) 7_554 16_556 ?
O6 Er1 O1 79.02(14) 4_554 10 ?
O6 Er1 O1 129.92(15) 11_556 10 ?
O5 Er1 O1 87.98(13) 7_554 10 ?
O5 Er1 O1 150.17(16) 16_556 10 ?
O6 Er1 O1 129.92(15) 4_554 . ?
O6 Er1 O1 79.02(14) 11_556 . ?
O5 Er1 O1 150.17(16) 7_554 . ?
O5 Er1 O1 87.98(13) 16_556 . ?
O1 Er1 O1 86.78(18) 10 . ?
O6 Er1 O1W 142.71(11) 4_554 . ?
O6 Er1 O1W 142.71(11) 11_556 . ?
O5 Er1 O1W 76.20(14) 7_554 . ?
O5 Er1 O1W 76.20(14) 16_556 . ?
O1 Er1 O1W 74.12(14) 10 . ?
O1 Er1 O1W 74.12(14) . . ?
O2 Er2 O2 78.35(19) . 10 ?
O2 Er2 O4 92.9(3) . 10 ?
O2 Er2 O4 147.0(2) 10 10 ?
O2 Er2 O4 147.0(2) . . ?
O2 Er2 O4 92.9(3) 10 . ?
O4 Er2 O4 77.3(6) 10 . ?
O2 Er2 O3A 89.1(3) . 10 ?
O2 Er2 O3A 153.3(2) 10 10 ?
O4 Er2 O3A 55.9(3) 10 10 ?
O4 Er2 O3A 109.7(4) . 10 ?
O2 Er2 O3A 153.3(2) . . ?
O2 Er2 O3A 89.1(3) 10 . ?
O4 Er2 O3A 109.7(4) 10 . ?
O4 Er2 O3A 55.9(3) . . ?
O3A Er2 O3A 92.0(5) 10 . ?
O2 Er2 O2W 78.46(17) . . ?
O2 Er2 O2W 78.46(17) 10 . ?
O4 Er2 O2W 68.6(3) 10 . ?
O4 Er2 O2W 68.6(3) . . ?
O3A Er2 O2W 122.3(2) 10 . ?
O3A Er2 O2W 122.3(2) . . ?
O2 Er2 O3 117.8(3) . 10 ?
O2 Er2 O3 163.6(3) 10 10 ?
O4 Er2 O3 41.6(4) 10 10 ?
O4 Er2 O3 74.9(4) . 10 ?
O3A Er2 O3 35.0(3) 10 10 ?
O3A Er2 O3 75.1(3) . 10 ?
O2W Er2 O3 106.3(4) . 10 ?
O2 Er2 O3 163.6(3) . . ?
O2 Er2 O3 117.8(3) 10 . ?
O4 Er2 O3 74.9(4) 10 . ?
O4 Er2 O3 41.6(4) . . ?
O3A Er2 O3 75.1(3) 10 . ?
O3A Er2 O3 35.0(3) . . ?
O2W Er2 O3 106.3(4) . . ?
O3 Er2 O3 46.0(5) 10 . ?
O2 Er2 O3W 86.22(16) . . ?
O2 Er2 O3W 86.22(16) 10 . ?
O4 Er2 O3W 125.3(2) 10 . ?
O4 Er2 O3W 125.3(2) . . ?
O3A Er2 O3W 69.4(2) 10 . ?
O3A Er2 O3W 69.4(2) . . ?
O2W Er2 O3W 160.2(2) . . ?
O3 Er2 O3W 91.9(4) 10 . ?
O3 Er2 O3W 91.9(4) . . ?
O2 Er2 O4A 70.9(2) . 10 ?
O2 Er2 O4A 147.3(2) 10 10 ?
O4 Er2 O4A 30.0(3) 10 10 ?
O4 Er2 O4A 106.8(5) . 10 ?
O3A Er2 O4A 38.8(3) 10 10 ?
O3A Er2 O4A 123.5(3) . 10 ?
O2W Er2 O4A 84.7(3) . 10 ?
O3 Er2 O4A 48.9(3) 10 10 ?
O3 Er2 O4A 93.7(4) . 10 ?
O3W Er2 O4A 102.3(3) . 10 ?
O2 Er2 O4A 147.3(2) . . ?
O2 Er2 O4A 70.9(2) 10 . ?
O4 Er2 O4A 106.8(5) 10 . ?
O4 Er2 O4A 30.0(3) . . ?
O3A Er2 O4A 123.5(3) 10 . ?
O3A Er2 O4A 38.8(3) . . ?
O2W Er2 O4A 84.7(3) . . ?
O3 Er2 O4A 93.7(4) 10 . ?
O3 Er2 O4A 48.9(3) . . ?
O3W Er2 O4A 102.3(3) . . ?
O4A Er2 O4A 135.4(5) 10 . ?
C5 Si1 C5 105.9(3) 2 . ?
C5 Si1 C5 109.5(3) 2 4 ?
C5 Si1 C5 113.1(3) . 4 ?
C5 Si1 C5 113.1(3) 2 3 ?
C5 Si1 C5 109.5(3) . 3 ?
C5 Si1 C5 105.9(3) 4 3 ?
C12 Si2 C12 115.2(3) 3_654 . ?
C12 Si2 C17 104.6(2) 3_654 . ?
C12 Si2 C17 111.2(3) . . ?
C12 Si2 C17 111.2(3) 3_654 3_654 ?
C12 Si2 C17 104.6(2) . 3_654 ?
C17 Si2 C17 110.3(4) . 3_654 ?
O5 C8 O6 126.0(5) . . ?
O5 C8 C9 115.8(5) . . ?
O6 C8 C9 118.2(5) . . ?
C14 C9 C10 118.4(5) . . ?
C14 C9 C8 122.0(5) . . ?
C10 C9 C8 119.7(5) . . ?
O2 C1 O1 126.1(5) . . ?
O2 C1 C2 117.3(5) . . ?
O1 C1 C2 116.7(6) . . ?
C1 O2 Er2 155.5(4) . . ?
C7 C2 C3 119.4(5) . . ?
C7 C2 C1 119.8(6) . . ?
C3 C2 C1 120.8(5) . . ?
C6 C5 C4 116.1(5) . . ?
C6 C5 Si1 122.9(4) . . ?
C4 C5 Si1 120.4(4) . . ?
C11 C12 C13 117.1(5) . . ?
C11 C12 Si2 118.3(4) . . ?
C13 C12 Si2 123.3(4) . . ?
C2 C3 C4 120.2(5) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C1 O1 Er1 128.4(4) . . ?
C5 C6 C7 122.1(5) . . ?
C5 C6 H6A 119.0 . . ?
C7 C6 H6A 119.0 . . ?
C9 C14 C13 121.1(5) . . ?
C9 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C2 C7 C6 120.1(6) . . ?
C2 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C12 C13 C14 121.0(5) . . ?
C12 C13 H13A 119.5 . . ?
C14 C13 H13A 119.5 . . ?
C12 C11 C10 123.0(5) . . ?
C12 C11 H11A 118.5 . . ?
C10 C11 H11A 118.5 . . ?
C5 C4 C3 122.0(5) . . ?
C5 C4 H4A 119.0 . . ?
C3 C4 H4A 119.0 . . ?
C9 C10 C11 119.5(5) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C8 O5 Er1 144.5(4) . 7_544 ?
C8 O6 Er1 142.7(4) . 11 ?
C18 C17 C16A 67.0(8) . . ?
C18 C17 C18A 68.4(7) . . ?
C16A C17 C18A 109.4(8) . . ?
C18 C17 C16 121.1(8) . . ?
C16A C17 C16 73.3(8) . . ?
C18A C17 C16 87.1(7) . . ?
C18 C17 Si2 127.2(6) . . ?
C16A C17 Si2 127.8(7) . . ?
C18A C17 Si2 122.6(6) . . ?
C16 C17 Si2 111.3(6) . . ?
O4A C21 O3A 88.7(10) . . ?
O4A C21 O3 123.0(9) . . ?
O3A C21 O3 71.1(8) . . ?
O4A C21 O4 60.8(8) . . ?
O3A C21 O4 116.0(8) . . ?
O3 C21 O4 81.0(8) . . ?
O4A C21 C20 118.8(8) . . ?
O3A C21 C20 125.8(7) . . ?
O3 C21 C20 116.0(8) . . ?
O4 C21 C20 118.2(8) . . ?
O4A C21 Er2 63.5(6) . . ?
O3A C21 Er2 58.1(4) . . ?
O3 C21 Er2 60.5(5) . . ?
O4 C21 Er2 58.0(5) . . ?
C20 C21 Er2 174.5(5) . . ?
C15A C20 C19 68.2(8) . . ?
C15A C20 C19A 121.8(9) . . ?
C19 C20 C19A 70.0(8) . . ?
C15A C20 C21 118.1(9) . . ?
C19 C20 C21 128.1(7) . . ?
C19A C20 C21 119.3(7) . . ?
C15A C20 C15 74.3(9) . . ?
C19 C20 C15 111.5(8) . . ?
C19A C20 C15 85.7(9) . . ?
C21 C20 C15 119.8(7) . . ?
C20 C15A C16A 119.1(13) . . ?
C20 C15A H15A 120.5 . . ?
C16A C15A H15A 120.5 . . ?
C17 C16A C15A 126.3(11) . . ?
C17 C16A H16A 116.8 . . ?
C15A C16A H16A 116.8 . . ?
C19A C18A C17 124.0(10) . . ?
C19A C18A H18A 118.0 . . ?
C17 C18A H18A 118.0 . . ?
C18A C19A C20 117.3(10) . . ?
C18A C19A H19A 121.4 . . ?
C20 C19A H19A 121.4 . . ?
C21 O3A O4A 41.4(5) . . ?
C21 O3A Er2 95.5(5) . . ?
O4A O3A Er2 74.7(4) . . ?
C21 O4A O3A 49.9(7) . . ?
C21 O4A Er2 93.8(7) . . ?
O3A O4A Er2 66.5(4) . . ?
C16 C15 C20 121.4(10) . . ?
C16 C15 H15B 119.3 . . ?
C20 C15 H15B 119.3 . . ?
C15 C16 C17 116.3(10) . . ?
C15 C16 H16B 121.8 . . ?
C17 C16 H16B 121.8 . . ?
C17 C18 C19 120.8(10) . . ?
C17 C18 H18B 119.6 . . ?
C19 C18 H18B 119.6 . . ?
C20 C19 C18 127.9(10) . . ?
C20 C19 H19B 116.1 . . ?
C18 C19 H19B 116.1 . . ?
C21 O3 O4 52.9(6) . . ?
C21 O3 Er2 93.0(6) . . ?
O4 O3 Er2 67.2(5) . . ?
C21 O4 O3 46.1(5) . . ?
C21 O4 Er2 92.5(6) . . ?
O3 O4 Er2 71.2(5) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.38
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.582
_refine_diff_density_rms         0.110


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
_platon_squeeze_void_content
1 -0.004 0.000 -0.012 6733 1618 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 921423'