# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Prof C. N. R. Rao'
_publ_contact_author_address     
;
Chemistry and Physics of Materials Unit
JNCASR
Jawaharlal Nehru Centre for Advance
Bangalore
560064
INDIA
;

_publ_contact_author_email       CNRRAO@JNCASR.AC.IN

_publ_section_title              
;
The first organically templated open-framework
metal selenate with a three-dimensional architecture
;
loop_
_publ_author_name
C.N.R.Rao
'Ayi A.Ayi'
J.N.Behera

data_junk
_database_code_depnum_ccdc_archive 'CCDC 228612'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'Three-dimensional lanthanum selenate'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H18 La2 N2 O20 Se4'
_chemical_formula_weight         983.84

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.0629(8)
_cell_length_b                   10.4494(9)
_cell_length_c                   11.1914(9)
_cell_angle_alpha                82.2070(10)
_cell_angle_beta                 78.4400(10)
_cell_angle_gamma                63.3150(10)
_cell_volume                     1028.72(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.86
_cell_measurement_theta_max      23.27

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             908
_exptl_absorpt_coefficient_mu    11.269
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_correction_T_min  0.711954
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Siemens CCD-diffractometer'
_diffrn_measurement_method       \W
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4340
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         23.27
_reflns_number_total             2908
_reflns_number_gt                2468
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Siemens, 1996)'
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of 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^)+(0.0351P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2908
_refine_ls_number_parameters     303
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0674
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.023
_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
La1 La 0.43493(5) 0.52353(5) 0.72364(4) 0.01325(14) Uani 1 1 d . . .
La2 La -0.17044(5) 0.90780(5) 0.54974(4) 0.01224(14) Uani 1 1 d . . .
Se1 Se -0.43180(8) 0.75913(8) 0.47048(7) 0.01227(19) Uani 1 1 d . . .
Se2 Se 0.09748(8) 0.90099(8) 0.76008(6) 0.0135(2) Uani 1 1 d . . .
Se3 Se 0.20358(8) 0.70201(8) 0.44176(7) 0.01215(19) Uani 1 1 d . . .
Se4 Se 0.42741(11) 0.34333(10) 1.01756(7) 0.0272(2) Uani 1 1 d . . .
O1 O 0.2582(6) 0.7677(6) 0.7840(5) 0.0305(15) Uani 1 1 d . . .
O2 O -0.4338(6) 0.6875(6) 0.3505(4) 0.0226(13) Uani 1 1 d . . .
O3 O 0.3342(6) 0.6224(6) 0.5279(5) 0.0230(13) Uani 1 1 d . . .
O4 O 0.4512(7) 0.4077(7) 1.1289(5) 0.0311(15) Uani 1 1 d . . .
O5 O 0.3134(9) 0.4752(9) 0.9368(6) 0.062(3) Uani 1 1 d . . .
O6 O -0.4149(6) 0.6511(6) 0.5935(4) 0.0192(13) Uani 1 1 d . . .
O7 O 0.2860(6) 0.6556(6) 0.3022(4) 0.0200(13) Uani 1 1 d . . .
O8 O 0.1524(7) 0.5401(7) 0.7394(6) 0.0322(15) Uani 1 1 d D . .
O9 O 0.1296(6) 0.8777(5) 0.4485(5) 0.0205(13) Uani 1 1 d . . .
O10 O -0.5850(6) 0.9064(6) 0.4963(5) 0.0234(13) Uani 1 1 d . . .
O11 O 0.1288(6) 1.0254(6) 0.6727(5) 0.0225(13) Uani 1 1 d . . .
O12 O 0.0027(6) 0.8369(6) 0.7034(5) 0.0216(13) Uani 1 1 d . . .
O13 O -0.2843(6) 0.7927(6) 0.4416(5) 0.0184(12) Uani 1 1 d . . .
O14 O -0.2123(8) 0.7132(7) 0.6918(5) 0.0308(15) Uani 1 1 d D . .
O15 O 0.0596(6) 0.6647(6) 0.4839(5) 0.0210(13) Uani 1 1 d . . .
O16 O -0.3286(7) 1.0170(7) 0.7586(6) 0.0283(14) Uani 1 1 d D . .
O17 O 0.0057(7) 0.9677(6) 0.8912(5) 0.0299(15) Uani 1 1 d . . .
O18 O 0.3518(8) 0.2341(7) 1.0742(5) 0.0375(17) Uani 1 1 d . . .
O19 O 0.5752(11) 0.2651(12) 0.9215(9) 0.104(4) Uani 1 1 d . . .
O100 O -0.5948(8) 0.9819(9) 0.7695(7) 0.0426(18) Uani 1 1 d D . .
N1 N -0.1874(8) 0.8583(9) 1.0325(7) 0.039(2) Uani 1 1 d . . .
H1 H -0.2449 0.8615 0.9801 0.058 Uiso 1 1 calc R . .
H2 H -0.1331 0.9055 0.9992 0.058 Uiso 1 1 calc R . .
H3 H -0.2455 0.8988 1.1008 0.058 Uiso 1 1 calc R . .
N2 N 0.1395(8) 0.7277(8) 1.0912(7) 0.036(2) Uani 1 1 d . . .
H4 H 0.1966 0.7163 1.1467 0.054 Uiso 1 1 calc R . .
H5 H 0.1001 0.8190 1.0637 0.054 Uiso 1 1 calc R . .
H6 H 0.1954 0.6721 1.0294 0.054 Uiso 1 1 calc R . .
C1 C 0.0180(13) 0.6875(12) 1.1471(10) 0.052(3) Uani 1 1 d . . .
H7 H -0.0405 0.7465 1.2159 0.063 Uiso 1 1 calc R . .
H8 H 0.0618 0.5884 1.1781 0.063 Uiso 1 1 calc R . .
C2 C -0.0833(12) 0.7038(11) 1.0617(10) 0.050(3) Uani 1 1 d . . .
H9 H -0.1435 0.6529 1.0968 0.059 Uiso 1 1 calc R . .
H10 H -0.0230 0.6596 0.9864 0.059 Uiso 1 1 calc R . .
H11 H -0.419(3) 1.037(12) 0.777(9) 0.05(4) Uiso 1 1 d D . .
H12 H -0.324(17) 1.085(10) 0.783(12) 0.12(6) Uiso 1 1 d D . .
H13 H -0.235(9) 0.730(9) 0.764(2) 0.03(3) Uiso 1 1 d D . .
H14 H -0.260(9) 0.676(9) 0.673(8) 0.04(3) Uiso 1 1 d D . .
H15 H 0.125(8) 0.550(9) 0.674(3) 0.01(2) Uiso 1 1 d D . .
H16 H 0.153(15) 0.487(12) 0.800(7) 0.10(5) Uiso 1 1 d D . .
H17 H -0.656(9) 1.021(11) 0.722(7) 0.06(4) Uiso 1 1 d D . .
H18 H -0.537(12) 0.901(6) 0.791(12) 0.09(5) Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
La1 0.0134(3) 0.0111(3) 0.0171(3) -0.00202(19) -0.00460(19) -0.0057(2)
La2 0.0120(3) 0.0115(3) 0.0147(2) 0.00003(18) -0.00339(19) -0.0060(2)
Se1 0.0127(4) 0.0102(4) 0.0159(4) -0.0025(3) -0.0041(3) -0.0055(4)
Se2 0.0143(4) 0.0129(4) 0.0132(4) -0.0009(3) -0.0033(3) -0.0053(4)
Se3 0.0107(4) 0.0106(4) 0.0153(4) -0.0022(3) -0.0028(3) -0.0041(3)
Se4 0.0409(6) 0.0423(6) 0.0151(4) -0.0060(4) 0.0015(4) -0.0340(5)
O1 0.023(3) 0.014(3) 0.052(4) -0.010(3) -0.019(3) 0.002(3)
O2 0.038(4) 0.022(3) 0.014(3) -0.006(2) -0.001(3) -0.018(3)
O3 0.019(3) 0.023(3) 0.030(3) 0.009(3) -0.018(3) -0.009(3)
O4 0.046(4) 0.045(4) 0.017(3) -0.004(3) -0.013(3) -0.028(4)
O5 0.097(6) 0.090(6) 0.041(4) 0.045(4) -0.054(4) -0.072(6)
O6 0.026(3) 0.020(3) 0.018(3) 0.008(2) -0.012(3) -0.015(3)
O7 0.020(3) 0.029(3) 0.013(3) 0.000(2) -0.003(2) -0.012(3)
O8 0.028(4) 0.036(4) 0.027(4) 0.013(3) -0.009(3) -0.012(3)
O9 0.026(3) 0.009(3) 0.029(3) -0.002(2) -0.007(3) -0.009(3)
O10 0.013(3) 0.019(3) 0.032(3) -0.009(3) -0.005(3) 0.000(3)
O11 0.027(3) 0.024(3) 0.021(3) 0.004(3) -0.001(3) -0.018(3)
O12 0.020(3) 0.017(3) 0.032(3) 0.000(3) -0.010(3) -0.010(3)
O13 0.009(3) 0.020(3) 0.028(3) -0.005(3) 0.004(2) -0.009(3)
O14 0.048(4) 0.045(4) 0.019(4) 0.002(3) -0.008(3) -0.038(4)
O15 0.010(3) 0.024(3) 0.033(3) -0.003(3) 0.003(2) -0.013(3)
O16 0.021(4) 0.032(4) 0.029(4) -0.006(3) 0.002(3) -0.011(3)
O17 0.039(4) 0.028(4) 0.020(3) -0.008(3) 0.008(3) -0.015(3)
O18 0.061(5) 0.051(4) 0.024(3) -0.002(3) 0.002(3) -0.049(4)
O19 0.087(7) 0.141(9) 0.120(8) -0.108(7) 0.080(6) -0.093(7)
O100 0.039(5) 0.055(5) 0.046(5) 0.015(4) -0.025(4) -0.028(4)
N1 0.031(5) 0.051(6) 0.046(5) 0.001(4) -0.013(4) -0.026(4)
N2 0.042(5) 0.038(5) 0.037(5) 0.011(4) -0.022(4) -0.022(4)
C1 0.065(8) 0.040(7) 0.060(7) 0.013(6) -0.022(6) -0.029(6)
C2 0.053(7) 0.045(7) 0.059(7) 0.007(6) -0.014(6) -0.030(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
La1 O1 2.458(6) . ?
La1 O2 2.464(5) 2_566 ?
La1 O3 2.496(5) . ?
La1 O4 2.524(5) 2_667 ?
La1 O5 2.550(7) . ?
La1 O7 2.564(5) 2_666 ?
La1 O6 2.565(5) 1_655 ?
La1 O8 2.741(6) . ?
La2 O10 2.457(5) 2_476 ?
La2 O9 2.457(5) 2_576 ?
La2 O11 2.497(5) 2_576 ?
La2 O12 2.497(5) . ?
La2 O13 2.532(5) . ?
La2 O14 2.543(6) . ?
La2 O15 2.626(5) . ?
La2 O16 2.627(6) . ?
La2 O9 2.893(5) . ?
La2 Se3 3.4442(9) . ?
Se1 O10 1.625(5) . ?
Se1 O2 1.631(5) . ?
Se1 O13 1.636(5) . ?
Se1 O6 1.643(5) . ?
Se2 O11 1.626(5) . ?
Se2 O17 1.627(5) . ?
Se2 O1 1.636(5) . ?
Se2 O12 1.641(5) . ?
Se3 O15 1.630(5) . ?
Se3 O3 1.630(5) . ?
Se3 O7 1.639(5) . ?
Se3 O9 1.648(5) . ?
Se4 O19 1.594(8) . ?
Se4 O4 1.598(5) . ?
Se4 O18 1.635(6) . ?
Se4 O5 1.640(7) . ?
O2 La1 2.464(5) 2_566 ?
O4 La1 2.524(5) 2_667 ?
O6 La1 2.565(5) 1_455 ?
O7 La1 2.564(5) 2_666 ?
O8 H15 0.816(10) . ?
O8 H16 0.819(11) . ?
O9 La2 2.457(5) 2_576 ?
O10 La2 2.457(5) 2_476 ?
O11 La2 2.497(5) 2_576 ?
O14 H13 0.819(10) . ?
O14 H14 0.819(11) . ?
O16 H11 0.819(11) . ?
O16 H12 0.821(11) . ?
O100 H17 0.820(11) . ?
O100 H18 0.819(11) . ?
N1 C2 1.512(13) . ?
N1 H1 0.8900 . ?
N1 H2 0.8900 . ?
N1 H3 0.8900 . ?
N2 C1 1.464(12) . ?
N2 H4 0.8900 . ?
N2 H5 0.8900 . ?
N2 H6 0.8900 . ?
C1 C2 1.473(13) . ?
C1 H7 0.9700 . ?
C1 H8 0.9700 . ?
C2 H9 0.9700 . ?
C2 H10 0.9700 . ?

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
O1 La1 O2 139.61(19) . 2_566 ?
O1 La1 O3 81.06(19) . . ?
O2 La1 O3 78.15(18) 2_566 . ?
O1 La1 O4 72.62(19) . 2_667 ?
O2 La1 O4 141.58(19) 2_566 2_667 ?
O3 La1 O4 137.58(19) . 2_667 ?
O1 La1 O5 78.4(2) . . ?
O2 La1 O5 90.9(2) 2_566 . ?
O3 La1 O5 132.6(2) . . ?
O4 La1 O5 73.9(2) 2_667 . ?
O1 La1 O7 143.14(18) . 2_666 ?
O2 La1 O7 77.25(18) 2_566 2_666 ?
O3 La1 O7 114.46(17) . 2_666 ?
O4 La1 O7 74.28(18) 2_667 2_666 ?
O5 La1 O7 107.5(2) . 2_666 ?
O1 La1 O6 83.26(19) . 1_655 ?
O2 La1 O6 120.56(17) 2_566 1_655 ?
O3 La1 O6 70.27(16) . 1_655 ?
O4 La1 O6 74.04(17) 2_667 1_655 ?
O5 La1 O6 146.6(2) . 1_655 ?
O7 La1 O6 72.38(17) 2_666 1_655 ?
O1 La1 O8 74.1(2) . . ?
O2 La1 O8 66.2(2) 2_566 . ?
O3 La1 O8 68.90(18) . . ?
O4 La1 O8 130.7(2) 2_667 . ?
O5 La1 O8 64.6(2) . . ?
O7 La1 O8 142.02(19) 2_666 . ?
O6 La1 O8 135.64(17) 1_655 . ?
O10 La2 O9 80.39(18) 2_476 2_576 ?
O10 La2 O11 74.09(18) 2_476 2_576 ?
O9 La2 O11 77.96(17) 2_576 2_576 ?
O10 La2 O12 141.45(18) 2_476 . ?
O9 La2 O12 77.05(17) 2_576 . ?
O11 La2 O12 129.58(17) 2_576 . ?
O10 La2 O13 72.03(17) 2_476 . ?
O9 La2 O13 144.12(16) 2_576 . ?
O11 La2 O13 72.80(17) 2_576 . ?
O12 La2 O13 138.30(17) . . ?
O10 La2 O14 109.0(2) 2_476 . ?
O9 La2 O14 141.56(18) 2_576 . ?
O11 La2 O14 140.34(19) 2_576 . ?
O12 La2 O14 73.23(18) . . ?
O13 La2 O14 71.06(18) . . ?
O10 La2 O15 145.46(17) 2_476 . ?
O9 La2 O15 119.50(17) 2_576 . ?
O11 La2 O15 82.55(17) 2_576 . ?
O12 La2 O15 73.03(17) . . ?
O13 La2 O15 77.01(16) . . ?
O14 La2 O15 74.0(2) . . ?
O10 La2 O16 73.58(19) 2_476 . ?
O9 La2 O16 76.9(2) 2_576 . ?
O11 La2 O16 141.71(19) 2_576 . ?
O12 La2 O16 71.13(19) . . ?
O13 La2 O16 115.13(19) . . ?
O14 La2 O16 70.8(2) . . ?
O15 La2 O16 135.29(18) . . ?
O10 La2 O9 129.33(17) 2_476 . ?
O9 La2 O9 64.44(19) 2_576 . ?
O11 La2 O9 64.14(16) 2_576 . ?
O12 La2 O9 65.64(16) . . ?
O13 La2 O9 117.77(16) . . ?
O14 La2 O9 121.36(19) . . ?
O15 La2 O9 55.50(15) . . ?
O16 La2 O9 126.68(19) . . ?
O10 La2 Se3 147.24(13) 2_476 . ?
O9 La2 Se3 92.46(13) 2_576 . ?
O11 La2 Se3 73.15(13) 2_576 . ?
O12 La2 Se3 65.01(13) . . ?
O13 La2 Se3 98.41(12) . . ?
O14 La2 Se3 96.51(16) . . ?
O15 La2 Se3 27.11(11) . . ?
O16 La2 Se3 136.13(14) . . ?
O9 La2 Se3 28.49(10) . . ?
O10 Se1 O2 109.9(3) . . ?
O10 Se1 O13 110.4(3) . . ?
O2 Se1 O13 107.2(3) . . ?
O10 Se1 O6 109.1(3) . . ?
O2 Se1 O6 112.8(3) . . ?
O13 Se1 O6 107.3(2) . . ?
O11 Se2 O17 108.1(3) . . ?
O11 Se2 O1 109.4(3) . . ?
O17 Se2 O1 107.8(3) . . ?
O11 Se2 O12 113.8(3) . . ?
O17 Se2 O12 109.6(3) . . ?
O1 Se2 O12 108.0(3) . . ?
O15 Se3 O3 113.8(3) . . ?
O15 Se3 O7 111.9(3) . . ?
O3 Se3 O7 106.2(3) . . ?
O15 Se3 O9 103.9(3) . . ?
O3 Se3 O9 111.0(3) . . ?
O7 Se3 O9 110.1(3) . . ?
O15 Se3 La2 47.24(19) . . ?
O3 Se3 La2 124.2(2) . . ?
O7 Se3 La2 129.45(18) . . ?
O9 Se3 La2 56.85(19) . . ?
O19 Se4 O4 115.3(4) . . ?
O19 Se4 O18 110.5(4) . . ?
O4 Se4 O18 108.0(3) . . ?
O19 Se4 O5 104.2(5) . . ?
O4 Se4 O5 109.0(4) . . ?
O18 Se4 O5 109.7(3) . . ?
Se2 O1 La1 142.6(3) . . ?
Se1 O2 La1 144.7(3) . 2_566 ?
Se3 O3 La1 155.6(3) . . ?
Se4 O4 La1 163.8(4) . 2_667 ?
Se4 O5 La1 115.0(4) . . ?
Se1 O6 La1 136.9(3) . 1_455 ?
Se3 O7 La1 116.4(2) . 2_666 ?
La1 O8 H15 114(6) . . ?
La1 O8 H16 98(9) . . ?
H15 O8 H16 135(10) . . ?
Se3 O9 La2 147.9(3) . 2_576 ?
Se3 O9 La2 94.7(2) . . ?
La2 O9 La2 115.56(19) 2_576 . ?
Se1 O10 La2 153.5(3) . 2_476 ?
Se2 O11 La2 138.6(3) . 2_576 ?
Se2 O12 La2 139.3(3) . . ?
Se1 O13 La2 136.5(3) . . ?
La2 O14 H13 115(6) . . ?
La2 O14 H14 119(6) . . ?
H13 O14 H14 112(9) . . ?
Se3 O15 La2 105.6(3) . . ?
La2 O16 H11 123(7) . . ?
La2 O16 H12 121(10) . . ?
H11 O16 H12 102(10) . . ?
H17 O100 H18 139(10) . . ?
C2 N1 H1 109.5 . . ?
C2 N1 H2 109.5 . . ?
H1 N1 H2 109.5 . . ?
C2 N1 H3 109.5 . . ?
H1 N1 H3 109.5 . . ?
H2 N1 H3 109.5 . . ?
C1 N2 H4 109.5 . . ?
C1 N2 H5 109.5 . . ?
H4 N2 H5 109.5 . . ?
C1 N2 H6 109.5 . . ?
H4 N2 H6 109.5 . . ?
H5 N2 H6 109.5 . . ?
N2 C1 C2 113.2(9) . . ?
N2 C1 H7 108.9 . . ?
C2 C1 H7 108.9 . . ?
N2 C1 H8 108.9 . . ?
C2 C1 H8 108.9 . . ?
H7 C1 H8 107.7 . . ?
C1 C2 N1 113.5(9) . . ?
C1 C2 H9 108.9 . . ?
N1 C2 H9 108.9 . . ?
C1 C2 H10 108.9 . . ?
N1 C2 H10 108.9 . . ?
H9 C2 H10 107.7 . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        23.27
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.763
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.199