# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2004

data_global
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'

_journal_coden_Cambridge         0440
_journal_volume                  ?
_journal_year                    ?
_journal_page_first              ?

_publ_contact_author_name        'Andrew Platt'
_publ_contact_author_address     
;
School of Sciences
Staffordshire University
College Road
Stoke-on-Trent
Staffordshire
ST4 2DE
UNITED KINGDOM
;

_publ_contact_author_email       A.PLATT@STAFFS.AC.UK

_publ_section_title              
;
Complexes of (EtO)2P(O)CH2P(O)
;
_publ_author_name                'Andrew Platt'

data_SmTEMDP
_database_code_depnum_ccdc_archive 'CCDC 220337'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C18 H44 N3 O21 P4 Sm1'
_chemical_formula_structural     'C18 H44 N3 O21 P4 SM1'
_chemical_formula_sum            'C18 H44 N3 O21 P4 Sm1'
_chemical_formula_weight         912.79
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
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                   9.630(2)
_cell_length_b                   21.727(4)
_cell_length_c                   17.275(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.6900(10)
_cell_angle_gamma                90
_cell_volume                     3589.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    120
_cell_measurement_reflns_used    18080
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1852
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.896

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_number            18874
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             4117
_reflns_number_gt                3973
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SNOOPI(Davies, 1983)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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^)+(0.0000P)^2^+52.1800P] 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_number_reflns         4117
_refine_ls_number_parameters     241
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.352
_refine_ls_restrained_S_all      1.364
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.176
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.15

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 72
H 176
N 12
O 84
P 16
Sm 4

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
Sm1 Sm 0.5 0.909118(16) 0.75 0.01138(11) Uani 1 2 d S . .
P1 P 0.25989(15) 0.80049(7) 0.83212(8) 0.0215(3) Uani 1 1 d . . .
P2 P 0.24072(15) 0.92902(7) 0.89106(8) 0.0210(3) Uani 1 1 d . A .
O6 O 0.7742(4) 0.9117(2) 0.8068(2) 0.0292(10) Uani 1 1 d . . .
O3 O 0.5959(5) 1.0137(2) 0.7895(2) 0.0278(9) Uani 1 1 d . . .
O5 O 0.6243(4) 0.8788(2) 0.8800(2) 0.0269(9) Uani 1 1 d . . .
O10 O 0.2677(5) 0.9108(3) 0.9785(2) 0.0430(13) Uani 1 1 d . . .
O1 O 0.3799(4) 0.81845(17) 0.7909(2) 0.0194(8) Uani 1 1 d . . .
O2 O 0.3657(4) 0.94367(17) 0.8526(2) 0.0170(7) Uani 1 1 d . . .
O7 O 0.8447(4) 0.8830(2) 0.9257(2) 0.0351(11) Uani 1 1 d . . .
O8 O 0.2970(5) 0.7740(2) 0.9161(2) 0.0325(10) Uani 1 1 d . . .
O9 O 0.1688(5) 0.7490(2) 0.7879(3) 0.0382(12) Uani 1 1 d . . .
N2 N 0.7502(5) 0.8912(2) 0.8724(3) 0.0200(9) Uani 1 1 d . . .
N1 N 0.5 1.0442(3) 0.75 0.0318(18) Uani 1 2 d S . .
C1 C 0.1470(6) 0.8638(3) 0.8487(3) 0.0235(12) Uani 1 1 d . . .
H1A H 0.0942 0.8762 0.7985 0.034(14) Uiso 1 1 calc R . .
H1B H 0.0786 0.8502 0.8838 0.034(14) Uiso 1 1 calc R . .
O11 O 0.1403(5) 0.9843(3) 0.8868(4) 0.068(2) Uani 1 1 d D . .
C4 C 0.1706(7) 0.7350(3) 0.7060(4) 0.0296(13) Uani 1 1 d . . .
H4A H 0.1888 0.7732 0.6776 0.052(9) Uiso 1 1 calc R . .
H4B H 0.0778 0.7191 0.6843 0.052(9) Uiso 1 1 calc R . .
C6 C 0.3649(7) 0.9464(3) 1.0339(3) 0.0359(16) Uani 1 1 d . . .
H6A H 0.319 0.9569 1.0806 0.052(9) Uiso 1 1 calc R . .
H6B H 0.391 0.9852 1.0092 0.052(9) Uiso 1 1 calc R . .
C7 C 0.4930(8) 0.9087(4) 1.0573(4) 0.0440(18) Uani 1 1 d . . .
H7A H 0.4675 0.8718 1.085 0.058(8) Uiso 1 1 calc R . .
H7B H 0.5602 0.9331 1.0916 0.058(8) Uiso 1 1 calc R . .
H7C H 0.5353 0.8966 1.0107 0.058(8) Uiso 1 1 calc R . .
C2 C 0.3945(9) 0.7216(3) 0.9304(4) 0.0410(17) Uani 1 1 d . . .
H2A H 0.4219 0.7062 0.8805 0.052(9) Uiso 1 1 calc R . .
H2B H 0.3492 0.6877 0.9563 0.052(9) Uiso 1 1 calc R . .
C5 C 0.2791(8) 0.6888(4) 0.6943(5) 0.052(2) Uani 1 1 d . . .
H5A H 0.3716 0.7057 0.7121 0.058(8) Uiso 1 1 calc R . .
H5B H 0.274 0.6785 0.6388 0.058(8) Uiso 1 1 calc R . .
H5C H 0.2635 0.6516 0.7242 0.058(8) Uiso 1 1 calc R . .
C3 C 0.5206(10) 0.7439(4) 0.9816(5) 0.054(2) Uani 1 1 d . . .
H3A H 0.5703 0.7744 0.9533 0.058(8) Uiso 1 1 calc R . .
H3B H 0.5827 0.7091 0.9965 0.058(8) Uiso 1 1 calc R . .
H3C H 0.4913 0.7629 1.0285 0.058(8) Uiso 1 1 calc R . .
O4 O 0.5 1.1014(3) 0.75 0.056(2) Uani 1 2 d S . .
C8 C 0.0865(15) 1.0165(7) 0.8204(8) 0.049(4) Uani 0.534(16) 1 d PD A 1
H8A H 0.037 0.9888 0.7809 0.052(9) Uiso 0.534(16) 1 calc PR A 1
H8B H 0.1612 1.0387 0.797 0.052(9) Uiso 0.534(16) 1 calc PR A 1
C9 C -0.012(2) 1.0603(10) 0.8522(18) 0.080(9) Uani 0.534(16) 1 d P A 1
H9A H -0.1003 1.0391 0.8579 0.058(8) Uiso 0.534(16) 1 calc PR A 1
H9B H -0.0304 1.0951 0.8164 0.058(8) Uiso 0.534(16) 1 calc PR A 1
H9C H 0.0292 1.0754 0.9032 0.058(8) Uiso 0.534(16) 1 calc PR A 1
C8' C 0.0310(14) 1.0116(6) 0.9244(9) 0.037(4) Uani 0.466(16) 1 d PD A 2
H8'1 H 0.0667 1.0176 0.98 0.052(9) Uiso 0.466(16) 1 calc PR A 2
H8'2 H -0.0467 0.9817 0.9225 0.052(9) Uiso 0.466(16) 1 calc PR A 2
C9' C -0.026(2) 1.0690(9) 0.8950(12) 0.043(5) Uani 0.466(16) 1 d P A 2
H9'1 H 0.0481 1.1003 0.8994 0.058(8) Uiso 0.466(16) 1 calc PR A 2
H9'2 H -0.1007 1.0818 0.9252 0.058(8) Uiso 0.466(16) 1 calc PR A 2
H9'3 H -0.0634 1.0642 0.8401 0.058(8) Uiso 0.466(16) 1 calc PR 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
Sm1 0.01174(18) 0.01368(18) 0.00912(17) 0 0.00288(12) 0
P1 0.0217(7) 0.0273(8) 0.0166(6) -0.0042(6) 0.0074(5) -0.0119(6)
P2 0.0183(7) 0.0301(8) 0.0162(6) -0.0071(6) 0.0085(5) -0.0027(6)
O6 0.030(2) 0.045(3) 0.0128(18) 0.0060(18) 0.0039(16) -0.011(2)
O3 0.040(2) 0.026(2) 0.0183(19) -0.0053(17) 0.0096(17) -0.0087(19)
O5 0.0137(18) 0.048(3) 0.0194(19) 0.0068(18) 0.0028(15) -0.0008(18)
O10 0.059(3) 0.059(3) 0.0130(19) -0.009(2) 0.0106(19) -0.039(3)
O1 0.0187(18) 0.0190(19) 0.0221(19) -0.0033(15) 0.0093(15) -0.0038(15)
O2 0.0208(18) 0.0177(18) 0.0138(17) -0.0008(14) 0.0074(14) 0.0005(14)
O7 0.020(2) 0.060(3) 0.024(2) 0.005(2) -0.0059(17) 0.005(2)
O8 0.039(3) 0.038(3) 0.022(2) 0.0061(19) 0.0101(18) -0.007(2)
O9 0.042(3) 0.044(3) 0.031(2) -0.015(2) 0.014(2) -0.027(2)
N2 0.019(2) 0.026(2) 0.014(2) -0.0026(18) -0.0003(17) 0.0035(18)
N1 0.064(5) 0.019(3) 0.015(3) 0 0.018(3) 0
C1 0.017(3) 0.036(3) 0.018(3) -0.010(2) 0.006(2) -0.005(2)
O11 0.030(3) 0.074(4) 0.098(5) -0.061(4) -0.001(3) 0.020(3)
C4 0.032(3) 0.032(3) 0.024(3) -0.011(3) -0.002(2) -0.001(3)
C6 0.049(4) 0.043(4) 0.017(3) -0.011(3) 0.006(3) -0.022(3)
C7 0.052(4) 0.054(5) 0.027(3) -0.016(3) 0.009(3) -0.012(4)
C2 0.067(5) 0.027(3) 0.031(3) 0.009(3) 0.011(3) -0.009(3)
C5 0.035(4) 0.060(5) 0.059(5) -0.024(4) 0.002(4) 0.009(4)
C3 0.070(6) 0.039(4) 0.051(5) 0.019(4) -0.009(4) 0.001(4)
O4 0.124(8) 0.016(3) 0.029(4) 0 0.019(4) 0
C8 0.032(7) 0.037(8) 0.077(11) 0.006(7) 0.003(7) 0.021(6)
C9 0.060(12) 0.053(12) 0.14(2) 0.044(14) 0.052(15) 0.041(10)
C8' 0.034(8) 0.021(7) 0.060(10) 0.002(6) 0.023(7) 0.006(6)
C9' 0.043(10) 0.041(10) 0.049(11) 0.003(8) 0.026(8) 0.022(8)

#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Sm1 O1 2.431(4) 2_656 ?
Sm1 O1 2.431(4) . ?
Sm1 O2 2.432(3) . ?
Sm1 O2 2.432(3) 2_656 ?
Sm1 O5 2.507(4) 2_656 ?
Sm1 O5 2.507(4) . ?
Sm1 O3 2.516(4) . ?
Sm1 O3 2.516(4) 2_656 ?
Sm1 O6 2.708(4) 2_656 ?
Sm1 O6 2.708(4) . ?
Sm1 N1 2.935(7) . ?
P1 O1 1.478(4) . ?
P1 O8 1.564(4) . ?
P1 O9 1.565(4) . ?
P1 C1 1.797(6) . ?
P2 O2 1.475(4) . ?
P2 O11 1.538(6) . ?
P2 O10 1.554(5) . ?
P2 C1 1.789(6) . ?
O6 N2 1.265(6) . ?
O3 N1 1.269(6) . ?
O5 N2 1.263(6) . ?
O10 C6 1.477(7) . ?
O7 N2 1.230(6) . ?
O8 C2 1.477(9) . ?
O9 C4 1.449(7) . ?
N1 O4 1.242(10) . ?
N1 O3 1.269(6) 2_656 ?
O11 C8 1.392(9) . ?
O11 C8' 1.429(8) . ?
C4 C5 1.479(10) . ?
C6 C7 1.496(11) . ?
C2 C3 1.497(11) . ?
C8 C9 1.49(2) . ?
C8' C9' 1.43(2) . ?

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 Sm1 O1 71.74(17) 2_656 . ?
O1 Sm1 O2 140.69(12) 2_656 . ?
O1 Sm1 O2 74.13(12) . . ?
O1 Sm1 O2 74.13(12) 2_656 2_656 ?
O1 Sm1 O2 140.69(12) . 2_656 ?
O2 Sm1 O2 144.04(17) . 2_656 ?
O1 Sm1 O5 73.74(13) 2_656 2_656 ?
O1 Sm1 O5 81.60(14) . 2_656 ?
O2 Sm1 O5 119.68(12) . 2_656 ?
O2 Sm1 O5 70.55(13) 2_656 2_656 ?
O1 Sm1 O5 81.60(14) 2_656 . ?
O1 Sm1 O5 73.74(13) . . ?
O2 Sm1 O5 70.55(13) . . ?
O2 Sm1 O5 119.68(12) 2_656 . ?
O5 Sm1 O5 149.5(2) 2_656 . ?
O1 Sm1 O3 129.67(14) 2_656 . ?
O1 Sm1 O3 145.57(12) . . ?
O2 Sm1 O3 74.54(13) . . ?
O2 Sm1 O3 73.09(13) 2_656 . ?
O5 Sm1 O3 127.01(14) 2_656 . ?
O5 Sm1 O3 82.69(15) . . ?
O1 Sm1 O3 145.57(12) 2_656 2_656 ?
O1 Sm1 O3 129.67(14) . 2_656 ?
O2 Sm1 O3 73.09(12) . 2_656 ?
O2 Sm1 O3 74.54(13) 2_656 2_656 ?
O5 Sm1 O3 82.69(15) 2_656 2_656 ?
O5 Sm1 O3 127.01(14) . 2_656 ?
O3 Sm1 O3 50.9(2) . 2_656 ?
O1 Sm1 O6 112.86(13) 2_656 2_656 ?
O1 Sm1 O6 69.23(14) . 2_656 ?
O2 Sm1 O6 71.25(12) . 2_656 ?
O2 Sm1 O6 107.97(12) 2_656 2_656 ?
O5 Sm1 O6 48.50(12) 2_656 2_656 ?
O5 Sm1 O6 132.35(12) . 2_656 ?
O3 Sm1 O6 113.01(15) . 2_656 ?
O3 Sm1 O6 64.62(15) 2_656 2_656 ?
O1 Sm1 O6 69.23(14) 2_656 . ?
O1 Sm1 O6 112.86(13) . . ?
O2 Sm1 O6 107.97(12) . . ?
O2 Sm1 O6 71.25(12) 2_656 . ?
O5 Sm1 O6 132.35(12) 2_656 . ?
O5 Sm1 O6 48.50(12) . . ?
O3 Sm1 O6 64.62(15) . . ?
O3 Sm1 O6 113.01(15) 2_656 . ?
O6 Sm1 O6 177.6(2) 2_656 . ?
O1 Sm1 N1 144.13(9) 2_656 . ?
O1 Sm1 N1 144.13(9) . . ?
O2 Sm1 N1 72.02(9) . . ?
O2 Sm1 N1 72.02(9) 2_656 . ?
O5 Sm1 N1 105.24(11) 2_656 . ?
O5 Sm1 N1 105.24(11) . . ?
O3 Sm1 N1 25.47(11) . . ?
O3 Sm1 N1 25.47(11) 2_656 . ?
O6 Sm1 N1 88.81(10) 2_656 . ?
O6 Sm1 N1 88.81(10) . . ?
O1 P1 O8 115.9(2) . . ?
O1 P1 O9 112.3(2) . . ?
O8 P1 O9 104.1(3) . . ?
O1 P1 C1 113.3(3) . . ?
O8 P1 C1 102.2(3) . . ?
O9 P1 C1 108.1(3) . . ?
O2 P2 O11 110.6(3) . . ?
O2 P2 O10 116.1(3) . . ?
O11 P2 O10 106.2(3) . . ?
O2 P2 C1 112.7(2) . . ?
O11 P2 C1 108.3(3) . . ?
O10 P2 C1 102.4(3) . . ?
N2 O6 Sm1 92.6(3) . . ?
N1 O3 Sm1 96.0(4) . . ?
N2 O5 Sm1 102.4(3) . . ?
C6 O10 P2 121.2(4) . . ?
P1 O1 Sm1 141.2(2) . . ?
P2 O2 Sm1 142.4(2) . . ?
C2 O8 P1 120.7(4) . . ?
C4 O9 P1 123.9(4) . . ?
O7 N2 O5 121.8(5) . . ?
O7 N2 O6 121.7(5) . . ?
O5 N2 O6 116.5(4) . . ?
O4 N1 O3 121.5(3) . 2_656 ?
O4 N1 O3 121.5(3) . . ?
O3 N1 O3 117.0(7) 2_656 . ?
O4 N1 Sm1 180.000(2) . . ?
O3 N1 Sm1 58.5(3) 2_656 . ?
O3 N1 Sm1 58.5(3) . . ?
P2 C1 P1 112.7(3) . . ?
C8 O11 C8' 86.7(10) . . ?
C8 O11 P2 127.2(7) . . ?
C8' O11 P2 142.7(8) . . ?
O9 C4 C5 111.4(6) . . ?
O10 C6 C7 109.2(6) . . ?
O8 C2 C3 107.8(6) . . ?
O11 C8 C9 102.1(13) . . ?
O11 C8' C9' 118.2(12) . . ?

#============================================================================#

data_LaTEMDP
_database_code_depnum_ccdc_archive 'CCDC 220338'

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C18 H44 La1 N3 O21 P4'
_chemical_formula_structural     'C18 H44 N3 O21 P4 LA'
_chemical_formula_sum            'C18 H44 La1 N3 O21 P4'
_chemical_formula_weight         901.35
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y-1/2, -z-1/2'

_cell_length_a                   8.8205(11)
_cell_length_b                   20.0885(6)
_cell_length_c                   20.6300(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.716(16)
_cell_angle_gamma                90
_cell_volume                     3653.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    0
_cell_measurement_reflns_used    15157
_cell_measurement_wavelength     0.71069

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.425

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_number            15032
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.855
_reflns_number_total             5518
_reflns_number_gt                4541
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SNOOPI (Davies, 1983)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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^)+(0.0343P)^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_number_reflns         5518
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.956
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.125

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 72
H 176
La 4
N 12
O 84
P 16

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
La La 0.02164(2) 0.221526(11) 0.270465(11) 0.01534(10) Uani 1 1 d . . .
P2 P 0.34051(12) 0.17101(6) 0.16748(5) 0.0216(3) Uani 1 1 d . . .
P1 P 0.24484(12) 0.06277(5) 0.25734(5) 0.0196(3) Uani 1 1 d . . .
P4 P -0.30088(13) 0.28853(6) 0.36512(6) 0.0243(3) Uani 1 1 d . . .
P3 P -0.19379(13) 0.15518(6) 0.41064(6) 0.0231(3) Uani 1 1 d . . .
N3 N 0.2460(4) 0.24840(19) 0.38225(18) 0.0243(9) Uani 1 1 d . . .
N2 N -0.1957(4) 0.12866(18) 0.19556(19) 0.0266(9) Uani 1 1 d . . .
N1 N -0.0101(4) 0.34746(19) 0.19163(19) 0.0297(9) Uani 1 1 d . . .
O2 O 0.2241(3) 0.21759(13) 0.19082(14) 0.0229(7) Uani 1 1 d . . .
O1 O 0.1082(3) 0.10297(14) 0.26993(14) 0.0214(7) Uani 1 1 d . . .
O14 O -0.1844(3) 0.29283(13) 0.31558(14) 0.0235(7) Uani 1 1 d . . .
O13 O -0.0552(3) 0.16825(14) 0.37410(13) 0.0222(7) Uani 1 1 d . . .
O16 O 0.2759(3) 0.20763(15) 0.33780(14) 0.0272(7) Uani 1 1 d . . .
O15 O 0.1355(3) 0.28750(14) 0.37119(15) 0.0272(7) Uani 1 1 d . . .
O17 O 0.3182(3) 0.24883(17) 0.43381(15) 0.0324(8) Uani 1 1 d . . .
O6 O -0.2263(3) 0.15330(15) 0.25083(14) 0.0254(7) Uani 1 1 d . . .
O5 O -0.0857(3) 0.15398(15) 0.16670(14) 0.0280(7) Uani 1 1 d . . .
O7 O -0.2685(3) 0.08191(16) 0.17272(16) 0.0354(8) Uani 1 1 d . . .
O12 O 0.0847(3) 0.34369(14) 0.23946(15) 0.0273(7) Uani 1 1 d . . .
O3 O -0.0841(3) 0.29455(15) 0.17759(14) 0.0274(7) Uani 1 1 d . . .
O4 O -0.0324(4) 0.39922(17) 0.16118(17) 0.0472(10) Uani 1 1 d . . .
O11 O 0.4843(3) 0.20782(16) 0.14376(16) 0.0354(8) Uani 1 1 d . . .
O10 O 0.2905(3) 0.12629(15) 0.10943(14) 0.0286(7) Uani 1 1 d . . .
O9 O 0.3064(3) 0.02366(14) 0.31837(14) 0.0265(7) Uani 1 1 d . . .
O8 O 0.2241(3) 0.00856(14) 0.20413(14) 0.0238(7) Uani 1 1 d . . .
O21 O -0.4570(3) 0.31960(15) 0.34364(16) 0.0352(8) Uani 1 1 d . . .
O20 O -0.2430(3) 0.32428(15) 0.42839(15) 0.0337(8) Uani 1 1 d . . .
O19 O -0.2560(4) 0.08313(15) 0.40515(17) 0.0398(9) Uani 1 1 d . . .
O18 O -0.1744(3) 0.16866(18) 0.48478(15) 0.0400(9) Uani 1 1 d . . .
C1 C 0.3985(5) 0.1119(2) 0.2280(2) 0.0230(10) Uani 1 1 d . . .
H1A H 0.4464 0.1354 0.2643 0.037(7) Uiso 1 1 calc R . .
H1B H 0.4736 0.0824 0.2101 0.037(7) Uiso 1 1 calc R . .
C10 C -0.3515(5) 0.2050(2) 0.3837(2) 0.0240(10) Uani 1 1 d . . .
H10A H -0.398 0.1847 0.3453 0.037(7) Uiso 1 1 calc R . .
H10B H -0.4264 0.2055 0.4172 0.037(7) Uiso 1 1 calc R . .
C8 C 0.5392(6) 0.2702(2) 0.1745(3) 0.0476(15) Uani 1 1 d . . .
H8A H 0.4741 0.2821 0.2097 0.070(5) Uiso 1 1 calc R . .
H8B H 0.6412 0.2638 0.1922 0.070(5) Uiso 1 1 calc R . .
C9 C 0.5385(7) 0.3235(3) 0.1263(3) 0.0694(19) Uani 1 1 d . . .
H9A H 0.5894 0.3086 0.0884 0.096(5) Uiso 1 1 calc R . .
H9B H 0.5901 0.3617 0.1441 0.096(5) Uiso 1 1 calc R . .
H9C H 0.4357 0.3352 0.1147 0.096(5) Uiso 1 1 calc R . .
C6 C 0.2035(6) 0.1552(3) 0.0546(2) 0.0417(13) Uani 1 1 d . . .
H6A H 0.1103 0.1747 0.0697 0.070(5) Uiso 1 1 calc R . .
H6B H 0.2622 0.1899 0.0344 0.070(5) Uiso 1 1 calc R . .
C7 C 0.1689(9) 0.1023(3) 0.0078(3) 0.082(2) Uani 1 1 d . . .
H7A H 0.261 0.0804 -0.0036 0.096(5) Uiso 1 1 calc R . .
H7B H 0.1211 0.1212 -0.0303 0.096(5) Uiso 1 1 calc R . .
H7C H 0.1017 0.0706 0.0267 0.096(5) Uiso 1 1 calc R . .
C4 C 0.2952(6) 0.0513(3) 0.3834(2) 0.0457(14) Uani 1 1 d . . .
H4A H 0.2012 0.076 0.3866 0.070(5) Uiso 1 1 calc R . .
H4B H 0.3788 0.0817 0.3921 0.070(5) Uiso 1 1 calc R . .
C5 C 0.2995(7) -0.0031(3) 0.4311(3) 0.0581(17) Uani 1 1 d . . .
H5A H 0.217 -0.0332 0.4221 0.096(5) Uiso 1 1 calc R . .
H5B H 0.2905 0.015 0.4739 0.096(5) Uiso 1 1 calc R . .
H5C H 0.3939 -0.0266 0.4285 0.096(5) Uiso 1 1 calc R . .
C2 C 0.0913(5) -0.0350(2) 0.2013(2) 0.0339(12) Uani 1 1 d . . .
H2A H 0.0182 -0.0204 0.2325 0.070(5) Uiso 1 1 calc R . .
H2B H 0.1211 -0.0803 0.2118 0.070(5) Uiso 1 1 calc R . .
C3 C 0.0223(6) -0.0324(3) 0.1346(3) 0.0509(16) Uani 1 1 d . . .
H3A H -0.0098 0.0123 0.125 0.096(5) Uiso 1 1 calc R . .
H3B H -0.0637 -0.0617 0.1319 0.096(5) Uiso 1 1 calc R . .
H3C H 0.0957 -0.0461 0.1039 0.096(5) Uiso 1 1 calc R . .
C17 C -0.4642(6) 0.3890(3) 0.3212(3) 0.0513(16) Uani 1 1 d . . .
H17A H -0.3865 0.4149 0.3438 0.070(5) Uiso 1 1 calc R . .
H17B H -0.4447 0.3906 0.2752 0.070(5) Uiso 1 1 calc R . .
C18 C -0.6085(6) 0.4170(3) 0.3324(3) 0.0657(19) Uani 1 1 d . . .
H18A H -0.6853 0.3917 0.3095 0.096(5) Uiso 1 1 calc R . .
H18B H -0.6109 0.4622 0.3174 0.096(5) Uiso 1 1 calc R . .
H18C H -0.6271 0.416 0.378 0.096(5) Uiso 1 1 calc R . .
C15 C -0.3397(6) 0.3322(3) 0.4850(3) 0.0465(14) Uani 1 1 d . . .
H15A H -0.4445 0.3229 0.4725 0.070(5) Uiso 1 1 calc R . .
H15B H -0.3086 0.3009 0.5186 0.070(5) Uiso 1 1 calc R . .
C16 C -0.3262(7) 0.4004(3) 0.5096(3) 0.071(2) Uani 1 1 d . . .
H16A H -0.221 0.4113 0.5165 0.096(5) Uiso 1 1 calc R . .
H16B H -0.3773 0.4039 0.5499 0.096(5) Uiso 1 1 calc R . .
H16C H -0.3715 0.4307 0.4787 0.096(5) Uiso 1 1 calc R . .
C13 C -0.1798(5) 0.0288(2) 0.3729(3) 0.0378(13) Uani 1 1 d . . .
H13A H -0.1092 0.0465 0.3422 0.070(5) Uiso 1 1 calc R . .
H13B H -0.123 0.0024 0.4047 0.070(5) Uiso 1 1 calc R . .
C14 C -0.2906(6) -0.0125(3) 0.3395(4) 0.081(2) Uani 1 1 d . . .
H14A H -0.3589 -0.0308 0.3702 0.096(5) Uiso 1 1 calc R . .
H14B H -0.24 -0.0481 0.3178 0.096(5) Uiso 1 1 calc R . .
H14C H -0.3467 0.0138 0.3082 0.096(5) Uiso 1 1 calc R . .
C11 C -0.0382(5) 0.2005(3) 0.5143(2) 0.0406(13) Uani 1 1 d . . .
H11A H -0.0628 0.219 0.5562 0.070(5) Uiso 1 1 calc R . .
H11B H -0.0061 0.2367 0.4869 0.070(5) Uiso 1 1 calc R . .
C12 C 0.0877(6) 0.1520(3) 0.5230(3) 0.0537(16) Uani 1 1 d . . .
H12A H 0.0545 0.115 0.5483 0.096(5) Uiso 1 1 calc R . .
H12B H 0.1723 0.1733 0.5449 0.096(5) Uiso 1 1 calc R . .
H12C H 0.118 0.1365 0.4813 0.096(5) 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
La 0.01844(15) 0.01140(15) 0.01630(15) -0.00144(11) 0.00231(10) -0.00061(9)
P2 0.0240(6) 0.0179(6) 0.0231(7) -0.0016(5) 0.0054(5) -0.0022(5)
P1 0.0226(6) 0.0158(6) 0.0203(6) -0.0004(5) 0.0018(5) 0.0005(4)
P4 0.0265(7) 0.0162(7) 0.0306(7) 0.0004(5) 0.0087(5) 0.0021(5)
P3 0.0274(7) 0.0202(6) 0.0219(7) 0.0027(5) 0.0056(5) 0.0020(5)
N3 0.025(2) 0.025(2) 0.023(2) -0.0035(19) 0.0031(17) -0.0072(17)
N2 0.027(2) 0.021(2) 0.032(2) -0.0018(19) -0.0038(18) 0.0012(17)
N1 0.043(3) 0.022(2) 0.025(2) 0.000(2) 0.0108(19) 0.0035(19)
O2 0.0284(17) 0.0146(16) 0.0261(17) 0.0012(13) 0.0072(13) 0.0004(12)
O1 0.0242(17) 0.0159(16) 0.0243(17) -0.0018(13) 0.0042(13) -0.0016(12)
O14 0.0293(17) 0.0118(16) 0.0299(18) 0.0007(13) 0.0095(13) 0.0002(12)
O13 0.0220(16) 0.0233(17) 0.0216(17) 0.0026(14) 0.0014(12) 0.0025(12)
O16 0.0269(17) 0.0311(19) 0.0236(18) -0.0151(15) 0.0028(13) 0.0017(13)
O15 0.0298(18) 0.0208(18) 0.0310(19) -0.0052(14) -0.0017(14) 0.0034(13)
O17 0.0292(19) 0.046(2) 0.0220(19) -0.0047(16) -0.0006(14) -0.0003(15)
O6 0.0264(17) 0.0261(18) 0.0239(18) -0.0128(15) 0.0040(13) -0.0016(13)
O5 0.0302(18) 0.0285(19) 0.0257(18) -0.0011(15) 0.0055(14) -0.0101(14)
O7 0.0288(19) 0.031(2) 0.046(2) -0.0223(17) 0.0043(15) -0.0100(15)
O12 0.0307(17) 0.0193(17) 0.0315(19) -0.0028(15) -0.0053(15) -0.0002(13)
O3 0.0336(19) 0.0246(19) 0.0241(18) 0.0026(14) 0.0011(14) -0.0012(14)
O4 0.085(3) 0.022(2) 0.035(2) 0.0143(17) -0.0014(18) 0.0039(18)
O11 0.0282(19) 0.031(2) 0.048(2) 0.0050(16) 0.0149(15) -0.0025(14)
O10 0.0431(19) 0.0234(18) 0.0193(17) 0.0009(14) 0.0002(14) -0.0002(14)
O9 0.0354(18) 0.0226(18) 0.0218(17) 0.0019(14) 0.0023(13) 0.0046(13)
O8 0.0277(17) 0.0175(17) 0.0264(18) -0.0046(14) 0.0022(13) -0.0027(12)
O21 0.0301(18) 0.0224(19) 0.054(2) 0.0126(16) 0.0128(16) 0.0087(14)
O20 0.0413(19) 0.028(2) 0.033(2) -0.0084(15) 0.0145(15) -0.0041(15)
O19 0.047(2) 0.0178(18) 0.056(2) 0.0036(17) 0.0285(17) 0.0012(15)
O18 0.0350(19) 0.063(3) 0.0224(19) -0.0004(17) 0.0053(15) -0.0027(17)
C1 0.025(2) 0.021(3) 0.023(3) -0.006(2) 0.0000(18) 0.0018(19)
C10 0.024(2) 0.023(3) 0.026(3) -0.001(2) 0.0021(19) -0.0033(19)
C8 0.043(3) 0.037(3) 0.062(4) 0.007(3) -0.009(3) -0.024(2)
C9 0.096(5) 0.033(4) 0.078(5) 0.017(3) -0.013(4) -0.001(3)
C6 0.074(4) 0.032(3) 0.018(3) 0.003(2) -0.005(2) -0.002(3)
C7 0.152(7) 0.053(5) 0.039(4) 0.005(3) -0.041(4) -0.021(4)
C4 0.068(4) 0.042(3) 0.027(3) 0.001(3) -0.004(3) 0.008(3)
C5 0.082(4) 0.060(4) 0.032(3) 0.009(3) 0.003(3) 0.007(3)
C2 0.036(3) 0.023(3) 0.043(3) -0.009(2) 0.014(2) -0.012(2)
C3 0.038(3) 0.070(4) 0.044(4) -0.022(3) -0.002(3) -0.007(3)
C17 0.054(4) 0.033(3) 0.068(4) 0.025(3) 0.022(3) 0.018(3)
C18 0.068(4) 0.037(4) 0.093(5) 0.020(4) 0.019(4) 0.021(3)
C15 0.063(4) 0.037(3) 0.041(3) -0.007(3) 0.029(3) -0.003(3)
C16 0.102(5) 0.070(5) 0.045(4) -0.033(3) 0.028(4) -0.015(4)
C13 0.049(3) 0.019(3) 0.046(3) 0.001(2) 0.009(3) 0.007(2)
C14 0.050(4) 0.066(5) 0.126(7) -0.050(5) -0.003(4) 0.004(3)
C11 0.046(3) 0.051(4) 0.025(3) -0.007(3) -0.002(2) -0.001(3)
C12 0.040(3) 0.079(5) 0.043(4) 0.017(3) 0.001(3) 0.008(3)

#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
La O2 2.464(3) . ?
La O1 2.501(3) . ?
La O13 2.502(3) . ?
La O14 2.515(3) . ?
La O3 2.566(3) . ?
La O12 2.601(3) . ?
La O6 2.602(3) . ?
La O16 2.617(3) . ?
La O15 2.638(3) . ?
La O5 2.683(3) . ?
La N1 3.016(4) . ?
La N3 3.042(4) . ?
P2 O2 1.481(3) . ?
P2 O10 1.551(3) . ?
P2 O11 1.560(3) . ?
P2 C1 1.788(4) . ?
P1 O1 1.480(3) . ?
P1 O8 1.553(3) . ?
P1 O9 1.567(3) . ?
P1 C1 1.796(4) . ?
P4 O14 1.473(3) . ?
P4 O20 1.562(3) . ?
P4 O21 1.564(3) . ?
P4 C10 1.781(4) . ?
P3 O13 1.479(3) . ?
P3 O19 1.551(3) . ?
P3 O18 1.558(3) . ?
P3 C10 1.789(4) . ?
N3 O17 1.224(4) . ?
N3 O16 1.263(4) . ?
N3 O15 1.267(4) . ?
N2 O7 1.224(4) . ?
N2 O5 1.260(4) . ?
N2 O6 1.279(4) . ?
N1 O4 1.228(5) . ?
N1 O3 1.276(5) . ?
N1 O12 1.276(4) . ?
O11 C8 1.478(6) . ?
O10 C6 1.466(5) . ?
O9 C4 1.458(6) . ?
O8 C2 1.461(5) . ?
O21 C17 1.470(6) . ?
O20 C15 1.475(5) . ?
O19 C13 1.453(5) . ?
O18 C11 1.476(6) . ?
C8 C9 1.462(7) . ?
C6 C7 1.462(7) . ?
C4 C5 1.470(7) . ?
C2 C3 1.488(7) . ?
C17 C18 1.417(7) . ?
C15 C16 1.466(7) . ?
C13 C14 1.442(7) . ?
C11 C12 1.483(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 La O1 74.87(9) . . ?
O2 La O13 140.92(9) . . ?
O1 La O13 71.77(9) . . ?
O2 La O14 144.24(9) . . ?
O1 La O14 140.19(9) . . ?
O13 La O14 73.15(9) . . ?
O2 La O3 76.99(9) . . ?
O1 La O3 130.18(9) . . ?
O13 La O3 141.32(9) . . ?
O14 La O3 72.55(9) . . ?
O2 La O12 72.64(9) . . ?
O1 La O12 146.09(9) . . ?
O13 La O12 132.78(9) . . ?
O14 La O12 73.49(9) . . ?
O3 La O12 49.65(9) . . ?
O2 La O6 120.11(9) . . ?
O1 La O6 75.70(9) . . ?
O13 La O6 70.12(9) . . ?
O14 La O6 75.18(9) . . ?
O3 La O6 84.25(10) . . ?
O12 La O6 130.07(9) . . ?
O2 La O16 73.98(9) . . ?
O1 La O16 69.14(9) . . ?
O13 La O16 75.56(9) . . ?
O14 La O16 118.80(9) . . ?
O3 La O16 138.05(9) . . ?
O12 La O16 92.58(9) . . ?
O6 La O16 136.82(9) . . ?
O2 La O15 105.96(9) . . ?
O1 La O15 111.89(9) . . ?
O13 La O15 69.42(9) . . ?
O14 La O15 71.63(9) . . ?
O3 La O15 114.98(10) . . ?
O12 La O15 68.93(9) . . ?
O6 La O15 133.29(9) . . ?
O16 La O15 48.35(9) . . ?
O2 La O5 72.38(9) . . ?
O1 La O5 67.38(9) . . ?
O13 La O5 111.54(9) . . ?
O14 La O5 109.97(9) . . ?
O3 La O5 65.27(10) . . ?
O12 La O5 110.73(9) . . ?
O6 La O5 48.28(9) . . ?
O16 La O5 130.23(9) . . ?
O15 La O5 178.28(9) . . ?
O2 La N1 74.02(9) . . ?
O1 La N1 145.06(9) . . ?
O13 La N1 142.77(9) . . ?
O14 La N1 70.45(9) . . ?
O3 La N1 24.79(9) . . ?
O12 La N1 24.89(9) . . ?
O6 La N1 107.08(10) . . ?
O16 La N1 116.10(10) . . ?
O15 La N1 91.74(10) . . ?
O5 La N1 88.23(10) . . ?
O2 La N3 92.48(9) . . ?
O1 La N3 88.88(10) . . ?
O13 La N3 67.35(9) . . ?
O14 La N3 94.56(10) . . ?
O3 La N3 132.71(10) . . ?
O12 La N3 83.10(10) . . ?
O6 La N3 137.40(9) . . ?
O16 La N3 24.34(9) . . ?
O15 La N3 24.48(9) . . ?
O5 La N3 154.25(10) . . ?
N1 La N3 107.92(11) . . ?
O2 P2 O10 115.67(17) . . ?
O2 P2 O11 112.39(17) . . ?
O10 P2 O11 104.34(18) . . ?
O2 P2 C1 112.31(18) . . ?
O10 P2 C1 102.93(19) . . ?
O11 P2 C1 108.41(19) . . ?
O1 P1 O8 115.30(16) . . ?
O1 P1 O9 113.39(16) . . ?
O8 P1 O9 104.30(17) . . ?
O1 P1 C1 112.71(18) . . ?
O8 P1 C1 102.78(18) . . ?
O9 P1 C1 107.39(18) . . ?
O14 P4 O20 109.61(17) . . ?
O14 P4 O21 113.98(18) . . ?
O20 P4 O21 108.43(18) . . ?
O14 P4 C10 112.88(18) . . ?
O20 P4 C10 109.34(19) . . ?
O21 P4 C10 102.28(18) . . ?
O13 P3 O19 115.13(17) . . ?
O13 P3 O18 113.68(17) . . ?
O19 P3 O18 105.20(19) . . ?
O13 P3 C10 112.90(18) . . ?
O19 P3 C10 103.24(19) . . ?
O18 P3 C10 105.6(2) . . ?
O17 N3 O16 121.4(4) . . ?
O17 N3 O15 122.0(4) . . ?
O16 N3 O15 116.6(4) . . ?
O17 N3 La 166.0(3) . . ?
O16 N3 La 58.6(2) . . ?
O15 N3 La 59.6(2) . . ?
O7 N2 O5 122.0(4) . . ?
O7 N2 O6 121.2(4) . . ?
O5 N2 O6 116.8(3) . . ?
O7 N2 La 167.3(3) . . ?
O5 N2 La 60.9(2) . . ?
O6 N2 La 57.30(19) . . ?
O4 N1 O3 121.1(4) . . ?
O4 N1 O12 122.5(4) . . ?
O3 N1 O12 116.4(3) . . ?
O4 N1 La 175.8(3) . . ?
O3 N1 La 57.5(2) . . ?
O12 N1 La 59.0(2) . . ?
P2 O2 La 139.54(16) . . ?
P1 O1 La 140.41(16) . . ?
P4 O14 La 138.61(16) . . ?
P3 O13 La 139.53(16) . . ?
N3 O16 La 97.0(2) . . ?
N3 O15 La 95.9(2) . . ?
N2 O6 La 98.3(2) . . ?
N2 O5 La 94.9(2) . . ?
N1 O12 La 96.1(2) . . ?
N1 O3 La 97.7(2) . . ?
C8 O11 P2 121.7(3) . . ?
C6 O10 P2 119.8(3) . . ?
C4 O9 P1 121.1(3) . . ?
C2 O8 P1 121.7(3) . . ?
C17 O21 P4 119.8(3) . . ?
C15 O20 P4 121.9(3) . . ?
C13 O19 P3 124.5(3) . . ?
C11 O18 P3 123.0(3) . . ?
P2 C1 P1 113.4(2) . . ?
P4 C10 P3 113.4(2) . . ?
C9 C8 O11 109.5(5) . . ?
C7 C6 O10 108.4(4) . . ?
O9 C4 C5 109.4(4) . . ?
O8 C2 C3 108.8(4) . . ?
C18 C17 O21 110.8(4) . . ?
C16 C15 O20 109.4(4) . . ?
C14 C13 O19 109.6(4) . . ?
O18 C11 C12 111.3(4) . . ?