# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 182/1647

data_SMPYON 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
  
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum            'C20 H17 N7 O13.5 Sm' 
_chemical_formula_weight          721.76 
 
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' 
 'Sm'  'Sm'  -0.1638   3.4418 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Orthorhombic 
_symmetry_space_group_name_H-M    Pbcn 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y+1/2, z+1/2' 
 '-x, y, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
 '-x, -y, -z' 
 'x-1/2, y-1/2, -z-1/2' 
 'x, -y, z-1/2' 
 '-x-1/2, y-1/2, z' 
 
_cell_length_a                    16.529(4) 
_cell_length_b                    17.616(5) 
_cell_length_c                    17.244(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      5021(2) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     35 
_cell_measurement_theta_min       25 
_cell_measurement_theta_max       34 
 
_exptl_crystal_description        block 
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_size_max           0.54 
_exptl_crystal_size_mid           0.51 
_exptl_crystal_size_min           0.31 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.907 
_exptl_crystal_density_method    'not measured' 
_exptl_crystal_F_000              2848 
_exptl_absorpt_coefficient_mu     2.424 
_exptl_absorpt_correction_type    Numerical 
_exptl_absorpt_correction_T_min   0.357 # VALUE FROM DATA SUMMARY SHEET
_exptl_absorpt_correction_T_max   0.541 # VALUE FROM DATA SUMMARY SHEET 
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 1997b)' 
 
_exptl_special_details 
; 
 ? 
; 


# Note corrections to data items ... AJB

_diffrn_ambient_temperature       150(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   'Stoe Stadi-4 four-circle'
_diffrn_measurement_method        omega/theta 
_diffrn_detector_area_resol_mean  MoK\a 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   60
_diffrn_standards_decay_%        'random variation +/-2.6' 
_diffrn_reflns_number             4919 
_diffrn_reflns_av_R_equivalents   0 
_diffrn_reflns_av_sigmaI/netI     0.018
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        20 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        0 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          2.60 
_diffrn_reflns_theta_max          25.99 
_reflns_number_total              4919 
_reflns_number_gt                 4144 
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'Stoe STADI4 v1.07 (Stoe & Cie,1997a)' 
_computing_cell_refinement        'Stoe STADI4'
_computing_data_reduction         'X-RED v1.09 (Stoe & Cie, 1997b)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXTL/PC v5.03 (Sheldrick, 1994)' 
_computing_publication_material    SHELXL-97
 
_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^)+(0.025P)^2^+17.34P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary   'difference Fourier synthesis' 
_atom_sites_solution_hydrogens   'placed geometrically' 
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00035(4) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          4919 
_refine_ls_number_parameters      375 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0438 
_refine_ls_R_factor_gt            0.0329 
_refine_ls_wR_factor_ref          0.0772 
_refine_ls_wR_factor_gt           0.0686 
_refine_ls_goodness_of_fit_ref    1.165 
_refine_ls_restrained_S_all       1.165 
_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_symetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Sm Sm 0.254063(12) 0.279345(10) 0.141298(11) 0.01643(8) Uani 1 1 d . . . 
O1 O 0.12550(17) 0.34804(15) 0.11639(17) 0.0222(6) Uani 1 1 d . . . 
O2 O 0.26528(17) 0.37142(16) 0.23810(17) 0.0244(7) Uani 1 1 d . . . 
O3 O 0.15355(19) 0.24587(16) 0.24345(17) 0.0248(7) Uani 1 1 d . . . 
O4 O 0.17994(17) 0.19896(15) 0.05124(16) 0.0210(6) Uani 1 1 d . . . 
O11 O 0.2620(2) 0.13843(17) 0.17795(18) 0.0321(8) Uani 1 1 d . . . 
O12 O 0.3307(2) 0.21295(18) 0.2517(2) 0.0419(9) Uani 1 1 d . . . 
O13 O 0.3411(4) 0.0897(2) 0.2641(3) 0.110(3) Uani 1 1 d . . . 
O21 O 0.3811(2) 0.21155(17) 0.0885(2) 0.0312(7) Uani 1 1 d . . . 
O22 O 0.40292(18) 0.32231(16) 0.13713(19) 0.0285(7) Uani 1 1 d . . . 
O23 O 0.5019(2) 0.26066(19) 0.0825(2) 0.0443(9) Uani 1 1 d . . . 
O31 O 0.2790(2) 0.31584(16) 0.00195(18) 0.0277(7) Uani 1 1 d . . . 
O32 O 0.28519(19) 0.41261(16) 0.07772(18) 0.0275(7) Uani 1 1 d . . . 
O33 O 0.3183(2) 0.4252(2) -0.0431(2) 0.0445(9) Uani 1 1 d . . . 
N1 N 0.3110(3) 0.1461(2) 0.2329(3) 0.0512(14) Uani 1 1 d . A . 
N2 N 0.4314(2) 0.2644(2) 0.1023(2) 0.0274(8) Uani 1 1 d . . . 
N3 N 0.2950(2) 0.3858(2) 0.0106(2) 0.0244(8) Uani 1 1 d . . . 
N10 N 0.1181(2) 0.40564(19) 0.06738(19) 0.0195(7) Uani 1 1 d . . . 
N20 N 0.3227(2) 0.41477(18) 0.26853(18) 0.0179(7) Uani 1 1 d . . . 
N30 N 0.1400(2) 0.2974(2) 0.2985(2) 0.0224(8) Uani 1 1 d . . . 
N40 N 0.1198(2) 0.15349(18) 0.07354(19) 0.0178(7) Uani 1 1 d . . . 
C11 C 0.1266(3) 0.4770(2) 0.0939(2) 0.0232(9) Uani 1 1 d . . . 
H11A H 0.1336 0.4859 0.1478 0.028 Uiso 1 1 calc R . . 
C12 C 0.1251(3) 0.5372(2) 0.0431(3) 0.0253(9) Uani 1 1 d . . . 
H12A H 0.1313 0.5874 0.0623 0.030 Uiso 1 1 calc R . . 
C13 C 0.1146(3) 0.5253(2) -0.0360(2) 0.0209(9) Uani 1 1 d . . . 
C14 C 0.1024(3) 0.4506(2) -0.0604(2) 0.0243(9) Uani 1 1 d . . . 
H14A H 0.0930 0.4406 -0.1137 0.029 Uiso 1 1 calc R . . 
C15 C 0.1036(3) 0.3916(2) -0.0087(2) 0.0233(9) Uani 1 1 d . . . 
H15A H 0.0944 0.3412 -0.0261 0.028 Uiso 1 1 calc R . . 
C21 C 0.3790(3) 0.3845(2) 0.3155(3) 0.0266(10) Uani 1 1 d . . . 
H21A H 0.3798 0.3314 0.3247 0.032 Uiso 1 1 calc R . . 
C22 C 0.4354(3) 0.4308(2) 0.3500(3) 0.0250(9) Uani 1 1 d . . . 
H22A H 0.4750 0.4090 0.3830 0.030 Uiso 1 1 calc R . . 
C23 C 0.4357(2) 0.5092(2) 0.3375(2) 0.0170(8) Uani 1 1 d . . . 
C24 C 0.3761(3) 0.5374(2) 0.2884(3) 0.0225(9) Uani 1 1 d . . . 
H24A H 0.3736 0.5903 0.2782 0.027 Uiso 1 1 calc R . . 
C25 C 0.3205(3) 0.4896(2) 0.2544(3) 0.0244(9) Uani 1 1 d . . . 
H25A H 0.2803 0.5097 0.2207 0.029 Uiso 1 1 calc R . . 
C31 C 0.1782(3) 0.2921(2) 0.3674(2) 0.0261(9) Uani 1 1 d . . . 
H31A H 0.2116 0.2494 0.3779 0.031 Uiso 1 1 calc R . . 
C32 C 0.1694(3) 0.3476(2) 0.4226(2) 0.0244(9) Uani 1 1 d . . . 
H32A H 0.1963 0.3428 0.4710 0.029 Uiso 1 1 calc R . . 
C33 C 0.1213(2) 0.4111(2) 0.4080(2) 0.0209(9) Uani 1 1 d . . . 
C34 C 0.0811(3) 0.4134(3) 0.3369(3) 0.0276(10) Uani 1 1 d . . . 
H34A H 0.0461 0.4547 0.3254 0.033 Uiso 1 1 calc R . . 
C35 C 0.0917(3) 0.3569(3) 0.2837(2) 0.0275(10) Uani 1 1 d . . . 
H35A H 0.0644 0.3597 0.2353 0.033 Uiso 1 1 calc R . . 
C41 C 0.1279(3) 0.0777(2) 0.0675(3) 0.0249(9) Uani 1 1 d . . . 
H41A H 0.1754 0.0569 0.0450 0.030 Uiso 1 1 calc R . . 
C42 C 0.0677(3) 0.0302(2) 0.0937(3) 0.0233(9) Uani 1 1 d . . . 
H42A H 0.0741 -0.0232 0.0889 0.028 Uiso 1 1 calc R . . 
C43 C -0.0025(2) 0.0592(2) 0.1271(2) 0.0179(8) Uani 1 1 d . . . 
C44 C -0.0102(3) 0.1382(2) 0.1290(3) 0.0250(9) Uani 1 1 d . . . 
H44A H -0.0582 0.1604 0.1492 0.030 Uiso 1 1 calc R . . 
C45 C 0.0506(3) 0.1840(2) 0.1020(3) 0.0237(9) Uani 1 1 d . . . 
H45A H 0.0442 0.2376 0.1032 0.028 Uiso 1 1 calc R . . 
O1W O 0.5000 0.0607(13) 0.2500 0.143(6) Uiso 0.591(15) 2 d SP A 1 
O1W' O 0.5000 0.1365(19) 0.2500 0.143(6) Uiso 0.409(15) 2 d SP A 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 
Sm 0.02063(12) 0.01213(11) 0.01653(11) -0.00157(8) 0.00068(9) -0.00487(8) 
O1 0.0266(15) 0.0158(14) 0.0242(15) 0.0028(12) 0.0020(12) -0.0030(12) 
O2 0.0233(16) 0.0239(15) 0.0260(16) -0.0090(12) -0.0001(12) -0.0108(12) 
O3 0.0329(17) 0.0224(14) 0.0192(15) -0.0054(12) 0.0039(13) -0.0089(13) 
O4 0.0207(15) 0.0187(14) 0.0237(15) -0.0017(12) 0.0049(12) -0.0104(12) 
O11 0.051(2) 0.0192(15) 0.0262(16) 0.0018(13) -0.0097(16) -0.0096(14) 
O12 0.063(2) 0.0283(17) 0.0344(18) 0.0019(16) -0.0171(18) -0.0140(17) 
O13 0.187(7) 0.038(2) 0.106(4) 0.037(3) -0.100(5) -0.025(3) 
O21 0.0325(17) 0.0203(16) 0.0409(19) -0.0091(14) -0.0013(15) -0.0032(13) 
O22 0.0253(15) 0.0150(14) 0.0453(19) -0.0105(14) 0.0031(15) -0.0030(12) 
O23 0.0246(17) 0.0371(19) 0.071(3) -0.0169(19) 0.0114(18) 0.0022(15) 
O31 0.0375(18) 0.0220(15) 0.0235(15) -0.0026(13) 0.0065(14) -0.0052(14) 
O32 0.0295(16) 0.0221(15) 0.0308(17) -0.0039(14) 0.0033(14) -0.0068(13) 
O33 0.053(2) 0.043(2) 0.037(2) 0.0156(17) 0.0124(18) -0.0152(18) 
N1 0.084(4) 0.027(2) 0.043(3) 0.010(2) -0.027(3) -0.013(2) 
N2 0.026(2) 0.0220(19) 0.034(2) -0.0049(16) 0.0006(16) 0.0012(15) 
N3 0.0216(18) 0.0249(19) 0.027(2) 0.0059(16) 0.0049(16) -0.0036(15) 
N10 0.0193(17) 0.0182(17) 0.0209(17) -0.0031(14) 0.0029(14) -0.0009(14) 
N20 0.0188(17) 0.0167(16) 0.0181(17) -0.0063(13) 0.0032(14) -0.0053(14) 
N30 0.0241(18) 0.0231(18) 0.0200(18) -0.0023(14) 0.0036(15) -0.0088(15) 
N40 0.0186(16) 0.0173(16) 0.0175(16) -0.0019(14) 0.0014(13) -0.0070(14) 
C11 0.029(2) 0.021(2) 0.019(2) -0.0031(16) -0.0003(18) 0.0006(17) 
C12 0.035(2) 0.019(2) 0.022(2) -0.0035(17) -0.0029(19) 0.0031(18) 
C13 0.019(2) 0.021(2) 0.022(2) 0.0008(17) 0.0039(17) 0.0057(16) 
C14 0.026(2) 0.026(2) 0.020(2) -0.0038(18) -0.0023(18) -0.0016(18) 
C15 0.026(2) 0.020(2) 0.024(2) -0.0055(17) 0.0020(18) -0.0067(17) 
C21 0.028(2) 0.0140(19) 0.038(3) -0.0032(18) -0.003(2) -0.0019(17) 
C22 0.022(2) 0.016(2) 0.037(3) -0.0023(18) -0.0082(19) 0.0026(16) 
C23 0.0152(18) 0.0160(19) 0.020(2) -0.0024(15) 0.0042(15) -0.0030(15) 
C24 0.026(2) 0.0153(19) 0.026(2) 0.0025(17) -0.0051(18) -0.0035(17) 
C25 0.026(2) 0.020(2) 0.027(2) -0.0006(18) -0.0079(19) -0.0004(18) 
C31 0.037(2) 0.021(2) 0.021(2) 0.0032(17) -0.0019(19) -0.0035(18) 
C32 0.033(2) 0.023(2) 0.017(2) 0.0042(17) -0.0030(18) -0.0023(18) 
C33 0.021(2) 0.024(2) 0.018(2) 0.0012(17) 0.0020(16) -0.0072(17) 
C34 0.021(2) 0.037(3) 0.025(2) -0.001(2) -0.0009(18) 0.0055(19) 
C35 0.020(2) 0.044(3) 0.018(2) -0.006(2) -0.0009(17) -0.0021(19) 
C41 0.025(2) 0.020(2) 0.030(2) -0.0041(18) 0.0101(19) -0.0037(17) 
C42 0.023(2) 0.0156(19) 0.032(2) -0.0037(17) 0.0032(18) -0.0008(16) 
C43 0.0177(18) 0.0155(18) 0.021(2) 0.0003(16) -0.0015(16) -0.0036(16) 
C44 0.018(2) 0.018(2) 0.039(3) -0.0008(18) 0.0083(19) 0.0002(16) 
C45 0.025(2) 0.0128(19) 0.033(2) -0.0020(17) 0.0025(18) -0.0012(16) 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are 
taken 
 into account individually in the estimation of esds in distances, 
angles 
 and torsion angles; correlations between esds in cell parameters are 
only 
 used when they are defined by crystal symmetry.  An approximate 
(isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. 
planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Sm O1 2.483(3) . y
Sm O2 2.335(3) . y
Sm O3 2.492(3) . y
Sm O4 2.433(3) . y
Sm O11 2.565(3) . y
Sm O12 2.569(4) . y
Sm O22 2.575(3) . y
Sm O21 2.582(3) . y
Sm O31 2.521(3) . y
Sm O32 2.642(3) . y
O1 N10 1.326(4) . ?
O2 N20 1.326(4) . ?
O3 N30 1.333(4) . ? 
O4 N40 1.333(4) . ? 
O11 N1 1.254(5) . ? 
O12 N1 1.264(5) . ? 
O13 N1 1.234(6) . ? 
O13 O1W 2.687(9) . ? 
O13 O1W' 2.763(12) . ? 
O21 N2 1.271(5) . ? 
O22 N2 1.274(4) . ? 
O23 N2 1.216(5) . ? 
O31 N3 1.269(4) . ? 
O32 N3 1.260(5) . ? 
O33 N3 1.220(5) . ? 
N10 C11 1.346(5) . ? 
N10 C15 1.357(5) . ? 
N20 C25 1.340(5) . ? 
N20 C21 1.344(6) . ? 
N30 C35 1.342(6) . ? 
N30 C31 1.349(5) . ? 
N40 C41 1.345(5) . ? 
N40 C45 1.356(5) . ? 
C11 C12 1.375(6) . ? 
C12 C13 1.391(6) . ? 
C13 C14 1.394(6) . ? 
C13 C33 1.483(6) 7_565 ? 
C14 C15 1.369(6) . ? 
C21 C22 1.374(6) . ? 
C22 C23 1.397(6) . ? 
C23 C24 1.391(6) . ? 
C23 C43 1.480(5) 6_666 ? 
C24 C25 1.378(6) . ? 
C31 C32 1.372(6) . ? 
C32 C33 1.396(6) . ? 
C33 C34 1.395(6) . ? 
C33 C13 1.483(6) 7_566 ? 
C34 C35 1.366(6) . ? 
C41 C42 1.377(6) . ? 
C42 C43 1.393(6) . ? 
C43 C44 1.397(5) . ? 
C43 C23 1.480(5) 6_556 ? 
C44 C45 1.371(6) . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O2 Sm O4 154.26(10) . . ? 
O2 Sm O1 81.55(10) . . ? 
O4 Sm O1 75.06(10) . . ? 
O2 Sm O3 73.26(10) . . ? 
O4 Sm O3 88.73(9) . . ? 
O1 Sm O3 70.55(10) . . ? 
O2 Sm O31 119.42(10) . . ? 
O4 Sm O31 67.81(9) . . ? 
O1 Sm O31 81.42(10) . . ? 
O3 Sm O31 147.45(10) . . ? 
O2 Sm O11 119.48(10) . . ? 
O4 Sm O11 67.65(10) . . ? 
O1 Sm O11 123.93(10) . . ? 
O3 Sm O11 68.35(10) . . ? 
O31 Sm O11 118.24(10) . . ? 
O2 Sm O12 75.36(11) . . ? 
O4 Sm O12 117.17(10) . . ? 
O1 Sm O12 140.57(12) . . ? 
O3 Sm O12 72.38(12) . . ? 
O31 Sm O12 137.88(12) . . ? 
O11 Sm O12 49.56(10) . . ? 
O2 Sm O22 74.93(10) . . ? 
O4 Sm O22 129.38(9) . . ? 
O1 Sm O22 132.04(9) . . ? 
O3 Sm O22 136.57(10) . . ? 
O31 Sm O22 75.07(10) . . ? 
O11 Sm O22 104.02(10) . . ? 
O12 Sm O22 71.52(11) . . ? 
O2 Sm O21 120.58(10) . . ? 
O4 Sm O21 85.15(10) . . ? 
O1 Sm O21 149.40(10) . . ? 
O3 Sm O21 133.00(10) . . ? 
O31 Sm O21 69.46(11) . . ? 
O11 Sm O21 66.26(11) . . ? 
O12 Sm O21 69.46(12) . . ? 
O22 Sm O21 49.37(9) . . ? 
O2 Sm O32 70.36(10) . . ? 
O4 Sm O32 110.52(10) . . ? 
O1 Sm O32 70.23(9) . . ? 
O3 Sm O32 129.31(10) . . ? 
O31 Sm O32 49.16(9) . . ? 
O11 Sm O32 162.24(11) . . ? 
O12 Sm O32 128.03(10) . . ? 
O22 Sm O32 62.69(10) . . ? 
O21 Sm O32 96.10(10) . . ? 
N10 O1 Sm 124.2(2) . . ? 
N20 O2 Sm 137.7(2) . . ? 
N30 O3 Sm 117.1(2) . . ? 
N40 O4 Sm 122.8(2) . . ? 
N1 O11 Sm 96.6(3) . . ? 
N1 O12 Sm 96.1(3) . . ? 
N1 O13 O1W 120.5(7) . . ? 
N1 O13 O1W' 96.0(7) . . ? 
O1W O13 O1W' 28.3(6) . . ? 
N2 O21 Sm 97.3(2) . . ? 
N2 O22 Sm 97.5(2) . . ? 
N3 O31 Sm 99.8(2) . . ? 
N3 O32 Sm 94.2(2) . . ? 
O13 N1 O11 120.2(4) . . ? 
O13 N1 O12 122.3(5) . . ? 
O11 N1 O12 117.4(4) . . ? 
O13 N1 Sm 172.5(5) . . ? 
O11 N1 Sm 58.7(2) . . ? 
O12 N1 Sm 58.9(2) . . ? 
O23 N2 O21 122.3(4) . . ? 
O23 N2 O22 122.0(4) . . ? 
O21 N2 O22 115.7(3) . . ? 
O33 N3 O32 121.7(4) . . ? 
O33 N3 O31 121.9(4) . . ? 
O32 N3 O31 116.4(3) . . ? 
O1 N10 C11 119.3(3) . . ? 
O1 N10 C15 119.6(3) . . ? 
C11 N10 C15 121.1(4) . . ? 
O2 N20 C25 118.3(3) . . ? 
O2 N20 C21 120.4(3) . . ? 
C25 N20 C21 121.2(4) . . ? 
O3 N30 C35 119.7(4) . . ? 
O3 N30 C31 120.1(4) . . ? 
C35 N30 C31 120.1(4) . . ? 
O4 N40 C41 120.0(3) . . ? 
O4 N40 C45 119.7(3) . . ? 
C41 N40 C45 120.4(3) . . ? 
N10 C11 C12 120.1(4) . . ? 
C11 C12 C13 120.7(4) . . ? 
C12 C13 C14 117.1(4) . . ? 
C12 C13 C33 121.0(4) . 7_565 ? 
C14 C13 C33 121.8(4) . 7_565 ? 
C15 C14 C13 121.2(4) . . ? 
N10 C15 C14 119.6(4) . . ? 
N20 C21 C22 119.7(4) . . ? 
C21 C22 C23 121.5(4) . . ? 
C24 C23 C22 116.3(4) . . ? 
C24 C23 C43 121.8(4) . 6_666 ? 
C22 C23 C43 121.9(4) . 6_666 ? 
C25 C24 C23 120.9(4) . . ? 
N20 C25 C24 120.3(4) . . ? 
N30 C31 C32 120.7(4) . . ? 
C31 C32 C33 120.5(4) . . ? 
C34 C33 C32 116.9(4) . . ? 
C34 C33 C13 121.0(4) . 7_566 ? 
C32 C33 C13 122.1(4) . 7_566 ? 
C35 C34 C33 120.6(4) . . ? 
N30 C35 C34 121.2(4) . . ? 
N40 C41 C42 120.4(4) . . ? 
C41 C42 C43 121.0(4) . . ? 
C42 C43 C44 116.8(4) . . ? 
C42 C43 C23 121.8(4) . 6_556 ? 
C44 C43 C23 121.4(4) . 6_556 ? 
C45 C44 C43 120.8(4) . . ? 
N40 C45 C44 120.5(4) . . ? 
 
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              25.99 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    1.11
_refine_diff_density_min   -1.12 
_refine_diff_density_rms    0.10 

#===end

data_ERPYON 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C15 H12 Er N6 O12, C H4 O'
_chemical_formula_sum             'C16 H16 Er N6 O13' 
_chemical_formula_weight          667.61 
 
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' 
 'Er'  'Er'  -0.2586   4.9576 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Tetragonal 
_symmetry_space_group_name_H-M    P-42(1)c 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z' 
 'y, -x, -z' 
 '-y, x, -z' 
 '-x+1/2, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z+1/2' 
 '-y+1/2, -x+1/2, z+1/2' 
 'y+1/2, x+1/2, z+1/2' 
 
_cell_length_a                    26.435(6) 
_cell_length_b                    26.435(6) 
_cell_length_c                    7.584(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      5300(2) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     220(2) 
_cell_measurement_reflns_used     38 
_cell_measurement_theta_min       20 
_cell_measurement_theta_max       28 
 
_exptl_crystal_description        Column 
_exptl_crystal_colour             'Pale pink' 
_exptl_crystal_size_max           0.54 
_exptl_crystal_size_mid           0.15 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       none 
_exptl_crystal_density_diffrn     1.673 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2608 
_exptl_absorpt_coefficient_mu     3.235 
_exptl_absorpt_correction_type    Numerical 
_exptl_absorpt_correction_T_min   0.646 
_exptl_absorpt_correction_T_max   0.724 
_exptl_absorpt_process_details    'X-RED (Stoe & Cie, 1997b)' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       220(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   'Stoe Stadi-4 four-circle'
_diffrn_measurement_method        omega/theta 
_diffrn_detector_area_resol_mean  MoK\a 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  none 
_diffrn_standards_interval_time   60
_diffrn_standards_decay_%         'random variation +/-5.1' 
_diffrn_reflns_number             6076 
_diffrn_reflns_av_R_equivalents   0.086 
_diffrn_reflns_av_sigmaI/netI     0.087 
_diffrn_reflns_limit_h_min        -21 
_diffrn_reflns_limit_h_max        31 
_diffrn_reflns_limit_k_min        -22 
_diffrn_reflns_limit_k_max        31 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        9 
_diffrn_reflns_theta_min          2.78 
_diffrn_reflns_theta_max          25.06 
_reflns_number_total              4422 
_reflns_number_gt                 3542 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Stoe STADI4 v1.07 (Stoe & Cie, 1997a)' 
_computing_cell_refinement        'Stoe STADI4'
_computing_data_reduction         'X-RED v1.09 (Stoe & Cie, 1997b)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXTL/PC v5.03 (Sheldrick, 1994)' 
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)'  
 
_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^)+(0.0612P)^2^+104.36P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary   'difference Fourier methods' 
_atom_sites_solution_hydrogens   'placed geometrically'
_refine_ls_hydrogen_treatment    'riding model' 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        none 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.0(2) 
_refine_ls_number_reflns          4422 
_refine_ls_number_parameters      324 
_refine_ls_number_restraints      159 
_refine_ls_R_factor_all           0.097 
_refine_ls_R_factor_gt            0.076 
_refine_ls_wR_factor_ref          0.179 
_refine_ls_wR_factor_gt           0.164 
_refine_ls_goodness_of_fit_ref    1.10 
_refine_ls_restrained_S_all       1.08 
_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_symetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Er Er 0.26446(2) 0.01795(3) 0.04554(12) 0.0231(2) Uani 1 1 d U . . 
O11 O 0.1923(5) 0.0509(6) 0.207(2) 0.043(2) Uani 1 1 d U . . 
O12 O 0.1920(5) -0.0302(5) 0.1653(18) 0.035(2) Uani 1 1 d U . . 
O13 O 0.1367(6) 0.0030(7) 0.342(3) 0.071(5) Uani 1 1 d U . . 
N1 N 0.1715(6) 0.0075(7) 0.236(3) 0.045(3) Uani 1 1 d U . . 
O21 O 0.2797(5) -0.0021(5) 0.3522(17) 0.041(2) Uani 1 1 d U . . 
O22 O 0.3415(4) -0.0186(5) 0.1804(16) 0.032(2) Uani 1 1 d U . . 
O23 O 0.3508(5) -0.0279(7) 0.462(2) 0.061(4) Uani 1 1 d U . . 
N2 N 0.3249(6) -0.0183(7) 0.331(2) 0.037(2) Uani 1 1 d U . . 
O31 O 0.3189(5) 0.0826(5) 0.169(2) 0.049(3) Uani 1 1 d U . . 
O32 O 0.2600(5) 0.1098(4) 0.0006(19) 0.043(3) Uani 1 1 d U . . 
O33 O 0.3184(8) 0.1610(6) 0.083(3) 0.094(7) Uani 1 1 d U . . 
N3 N 0.2994(7) 0.1202(6) 0.085(3) 0.055(3) Uani 1 1 d U . . 
O10 O 0.3199(4) 0.0335(5) -0.1842(18) 0.032(2) Uani 1 1 d U . . 
N10 N 0.3707(5) 0.0247(5) -0.1935(17) 0.019(2) Uani 1 1 d U . . 
O20 O 0.2124(4) 0.0241(4) -0.1813(17) 0.033(2) Uani 1 1 d U . . 
N20 N 0.1945(5) 0.0617(5) -0.279(2) 0.026(3) Uani 1 1 d U . . 
O30 O 0.2722(4) -0.0651(4) -0.046(2) 0.0291(18) Uani 1 1 d U . . 
N30 N 0.2412(5) -0.0868(5) -0.1623(19) 0.025(3) Uani 1 1 d U . . 
C11 C 0.4008(6) 0.0620(6) -0.234(2) 0.025(3) Uani 1 1 d U . . 
H11A H 0.3880 0.0942 -0.2534 0.030 Uiso 1 1 calc R . . 
C12 C 0.4520(6) 0.0526(6) -0.246(2) 0.023(4) Uani 1 1 d U . . 
H12A H 0.4737 0.0786 -0.2789 0.027 Uiso 1 1 calc R . . 
C13 C 0.4720(6) 0.0043(6) -0.210(2) 0.019(3) Uani 1 1 d U . . 
C14 C 0.4379(6) -0.0335(6) -0.176(2) 0.027(4) Uani 1 1 d U . . 
H14A H 0.4491 -0.0663 -0.1556 0.032 Uiso 1 1 calc R . . 
C15 C 0.3866(6) -0.0227(7) -0.171(2) 0.024(3) Uani 1 1 d U . . 
H15A H 0.3634 -0.0485 -0.1519 0.029 Uiso 1 1 calc R . . 
C21 C 0.2265(7) 0.0860(6) -0.388(2) 0.031(4) Uani 1 1 d U . . 
H21A H 0.2606 0.0775 -0.3903 0.037 Uiso 1 1 calc R . . 
C22 C 0.2076(7) 0.1247(7) -0.498(2) 0.033(4) Uani 1 1 d U . . 
H22A H 0.2287 0.1409 -0.5779 0.040 Uiso 1 1 calc R . . 
C23 C 0.1559(7) 0.1384(6) -0.484(3) 0.033(4) Uani 1 1 d U . . 
C24 C 0.1269(8) 0.1146(7) -0.359(3) 0.041(5) Uani 1 1 d U . . 
H24A H 0.0932 0.1240 -0.3451 0.049 Uiso 1 1 calc R . . 
C25 C 0.1461(7) 0.0782(8) -0.255(3) 0.039(5) Uani 1 1 d U . . 
H25A H 0.1262 0.0641 -0.1666 0.047 Uiso 1 1 calc R . . 
C31 C 0.2112(7) -0.1249(7) -0.101(3) 0.037(4) Uani 1 1 d U . . 
H31A H 0.2122 -0.1345 0.0166 0.044 Uiso 1 1 calc R . . 
C32 C 0.1784(8) -0.1496(7) -0.221(3) 0.036(4) Uani 1 1 d U . . 
H32A H 0.1589 -0.1768 -0.1823 0.043 Uiso 1 1 calc R . . 
C33 C 0.1750(7) -0.1339(6) -0.391(2) 0.028(3) Uani 1 1 d U . . 
C34 C 0.2088(6) -0.0955(6) -0.446(3) 0.032(3) Uani 1 1 d U . . 
H34A H 0.2086 -0.0853 -0.5635 0.039 Uiso 1 1 calc R . . 
C35 C 0.2414(6) -0.0732(6) -0.332(2) 0.026(3) Uani 1 1 d U . . 
H35A H 0.2637 -0.0485 -0.3716 0.031 Uiso 1 1 calc R . . 
O1 O 0.2726(15) 0.2604(16) 0.312(5) 0.086(12) Uiso 0.50 1 d PU . . 
C1 C 0.256(2) 0.307(2) 0.240(8) 0.074(16) Uiso 0.50 1 d PU . . 
O2 O 0.0462(12) 0.0571(12) 0.033(5) 0.063(8) Uiso 0.50 1 d PU . . 
C2 C 0.0502(17) 0.0912(17) 0.161(6) 0.045(11) Uiso 0.50 1 d PU . . 
 
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 
Er 0.0186(4) 0.0217(4) 0.0290(3) 0.0001(4) -0.0026(4) -0.0001(3) 
O11 0.031(4) 0.039(4) 0.061(7) -0.001(5) 0.009(4) 0.009(4) 
O12 0.027(4) 0.037(4) 0.042(6) 0.002(4) 0.002(3) -0.009(4) 
O13 0.049(9) 0.071(10) 0.093(13) 0.004(9) 0.037(8) -0.001(7) 
N1 0.025(3) 0.050(6) 0.060(7) -0.001(7) 0.010(4) 0.000(5) 
O21 0.030(4) 0.062(7) 0.031(3) 0.005(4) 0.001(3) 0.002(4) 
O22 0.024(3) 0.048(5) 0.024(4) 0.000(5) -0.005(3) 0.005(4) 
O23 0.045(7) 0.106(13) 0.033(5) 0.024(10) -0.005(6) 0.018(8) 
N2 0.029(4) 0.058(6) 0.025(4) 0.004(5) -0.005(3) 0.000(6) 
O31 0.041(5) 0.040(4) 0.067(7) -0.006(4) -0.015(5) -0.018(4) 
O32 0.043(6) 0.021(3) 0.066(9) -0.002(3) -0.001(4) -0.001(3) 
O33 0.110(14) 0.035(6) 0.14(2) -0.004(9) -0.043(14) -0.031(8) 
N3 0.052(7) 0.029(3) 0.084(11) -0.006(4) -0.008(5) -0.014(4) 
O10 0.022(3) 0.034(5) 0.041(4) 0.020(4) 0.001(3) 0.007(4) 
N10 0.015(4) 0.028(5) 0.013(6) 0.010(6) -0.010(4) 0.003(4) 
O20 0.026(4) 0.028(5) 0.047(4) 0.010(4) -0.013(3) -0.003(4) 
N20 0.020(5) 0.025(7) 0.034(8) 0.003(5) -0.008(5) -0.004(5) 
O30 0.027(5) 0.022(3) 0.039(5) 0.003(4) -0.004(4) -0.001(3) 
N30 0.025(7) 0.021(6) 0.029(5) -0.005(4) 0.006(5) 0.001(5) 
C11 0.023(5) 0.020(6) 0.031(10) -0.006(7) 0.001(8) 0.003(4) 
C12 0.024(5) 0.021(6) 0.022(11) 0.014(7) 0.015(8) -0.001(5) 
C13 0.021(6) 0.021(6) 0.016(7) -0.001(7) 0.006(8) 0.004(4) 
C14 0.023(6) 0.022(6) 0.035(10) 0.020(8) 0.003(8) 0.005(4) 
C15 0.023(5) 0.025(5) 0.025(9) 0.003(8) 0.002(7) 0.005(5) 
C21 0.029(7) 0.023(8) 0.041(11) 0.003(6) 0.006(7) 0.005(6) 
C22 0.036(7) 0.036(9) 0.029(12) 0.004(6) -0.007(7) -0.001(7) 
C23 0.042(8) 0.026(8) 0.030(11) 0.000(6) 0.001(7) 0.011(7) 
C24 0.044(9) 0.034(11) 0.043(11) 0.009(8) 0.011(8) 0.023(8) 
C25 0.016(6) 0.053(12) 0.048(12) 0.022(9) -0.008(7) -0.001(6) 
C31 0.032(10) 0.051(11) 0.027(8) -0.001(7) 0.007(7) -0.019(7) 
C32 0.046(11) 0.033(10) 0.029(8) -0.009(7) 0.005(8) -0.013(7) 
C33 0.027(9) 0.023(8) 0.033(7) -0.002(7) 0.000(7) -0.005(6) 
C34 0.028(8) 0.039(9) 0.030(7) -0.006(8) 0.006(7) -0.010(6) 
C35 0.021(8) 0.023(9) 0.034(6) 0.001(6) 0.001(7) -0.003(6) 
 
_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 
Er O10 2.314(12) . yes 
Er O20 2.210(12) . yes 
Er O30 2.311(11) . yes 
Er O11 2.426(14) . yes 
Er O12 2.472(12) . yes 
Er O21 2.419(13) . yes 
Er O22 2.476(12) . yes 
Er O31 2.422(13) . yes 
Er O32 2.454(11) . yes 
O11 N1 1.29(2) . yes 
O12 N1 1.25(2) . yes 
O13 N1 1.23(2) . yes 
O21 N2 1.28(2) . ? 
O22 N2 1.224(19) . ? 
O23 N2 1.23(2) . ? 
O31 N3 1.29(2) . ? 
O32 N3 1.25(2) . ? 
O33 N3 1.19(2) . ? 
O10 N10 1.365(16) . ? 
N10 C11 1.30(2) . ? 
N10 C15 1.33(2) . ? 
O20 N20 1.326(19) . ? 
N20 C21 1.34(2) . ? 
N20 C25 1.37(2) . ? 
O30 N30 1.333(19) . ? 
N30 C35 1.34(2) . ? 
N30 C31 1.37(2) . ? 
C11 C12 1.38(2) . ? 
C12 C13 1.41(2) . ? 
C13 C14 1.37(2) . ? 
C13 C13 1.50(3) 2_655 ? 
C14 C15 1.39(2) . ? 
C21 C22 1.41(2) . ? 
C22 C23 1.42(2) . ? 
C23 C24 1.38(3) . ? 
C23 C33 1.47(2) 4_554 ? 
C24 C25 1.34(3) . ? 
C31 C32 1.41(3) . ? 
C32 C33 1.36(3) . ? 
C33 C34 1.42(2) . ? 
C33 C23 1.47(2) 3_554 ? 
C34 C35 1.36(3) . ? 
O1 C1 1.40(7) . ? 
O2 C2 1.33(5) . ? 
 
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 
O20 Er O10 78.2(4) . . yes 
O30 Er O10 83.5(5) . . yes 
O20 Er O30 83.8(5) . . yes 
O20 Er O21 150.3(5) . . yes 
O30 Er O21 93.8(5) . . yes 
O10 Er O21 131.1(4) . . yes 
O20 Er O31 128.2(5) . . yes 
O30 Er O31 137.2(4) . . yes 
O10 Er O31 77.8(5) . . yes 
O21 Er O31 71.6(5) . . yes 
O20 Er O11 82.9(5) . . yes 
O30 Er O11 124.1(5) . . yes 
O10 Er O11 144.4(5) . . yes 
O21 Er O11 74.1(5) . . yes 
O31 Er O11 91.1(5) . . yes 
O20 Er O32 77.8(4) . . yes 
O30 Er O32 154.4(5) . . yes 
O10 Er O32 75.5(4) . . yes 
O21 Er O32 111.0(5) . . yes 
O31 Er O32 52.0(5) . . yes 
O11 Er O32 71.2(5) . . yes 
O20 Er O12 80.9(4) . . yes 
O30 Er O12 71.9(4) . . yes 
O10 Er O12 149.2(5) . . yes 
O21 Er O12 70.3(4) . . yes 
O31 Er O12 133.0(5) . . yes 
O11 Er O12 52.5(5) . . yes 
O32 Er O12 121.5(4) . . yes 
O20 Er O22 149.7(5) . . yes 
O30 Er O22 71.4(4) . . yes 
O10 Er O22 81.9(4) . . yes 
O21 Er O22 51.7(4) . . yes 
O31 Er O22 68.1(5) . . yes 
O11 Er O22 125.3(5) . . yes 
O32 Er O22 118.9(5) . . yes 
O12 Er O22 106.5(4) . . yes 
N1 O11 Er 95.9(11) . . ? 
N1 O12 Er 94.8(10) . . ? 
O13 N1 O12 122.0(18) . . ? 
O13 N1 O11 121.0(18) . . ? 
O12 N1 O11 116.6(15) . . ? 
N2 O21 Er 96.3(10) . . ? 
N2 O22 Er 95.0(10) . . ? 
O22 N2 O23 123.5(16) . . ? 
O22 N2 O21 117.0(15) . . ? 
O23 N2 O21 119.1(16) . . ? 
N3 O31 Er 96.8(11) . . ? 
N3 O32 Er 96.2(10) . . ? 
O33 N3 O32 123(2) . . ? 
O33 N3 O31 123(2) . . ? 
O32 N3 O31 114.4(14) . . ? 
N10 O10 Er 129.2(9) . . ? 
C11 N10 C15 123.2(14) . . ? 
C11 N10 O10 119.0(13) . . ? 
C15 N10 O10 117.7(13) . . ? 
N20 O20 Er 135.3(10) . . ? 
O20 N20 C21 118.5(14) . . ? 
O20 N20 C25 120.0(15) . . ? 
C21 N20 C25 121.2(16) . . ? 
N30 O30 Er 123.6(9) . . ? 
O30 N30 C35 121.4(14) . . ? 
O30 N30 C31 116.8(15) . . ? 
C35 N30 C31 121.8(16) . . ? 
N10 C11 C12 118.7(15) . . ? 
C11 C12 C13 121.2(15) . . ? 
C14 C13 C12 116.7(14) . . ? 
C14 C13 C13 122.6(17) . 2_655 ? 
C12 C13 C13 120.7(17) . 2_655 ? 
C13 C14 C15 119.9(15) . . ? 
N10 C15 C14 120.0(16) . . ? 
N20 C21 C22 119.1(17) . . ? 
C21 C22 C23 118.9(17) . . ? 
C24 C23 C22 118.0(17) . . ? 
C24 C23 C33 121.8(17) . 4_554 ? 
C22 C23 C33 120.1(17) . 4_554 ? 
C25 C24 C23 121.6(18) . . ? 
C24 C25 N20 120.4(19) . . ? 
N30 C31 C32 118.8(17) . . ? 
C33 C32 C31 120.6(17) . . ? 
C32 C33 C34 117.3(18) . . ? 
C32 C33 C23 122.2(16) . 3_554 ? 
C34 C33 C23 120.5(17) . 3_554 ? 
C35 C34 C33 122(2) . . ? 
N30 C35 C34 119.8(17) . . ? 
 
_diffrn_measured_fraction_theta_max    0.959 
_diffrn_reflns_theta_full              25.06 
_diffrn_measured_fraction_theta_full   0.959 
_refine_diff_density_max    1.96 
_refine_diff_density_min   -0.70 
_refine_diff_density_rms    0.19 

#===end