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

#######################################################################
#
#                 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
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#  data retrieval see:
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#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_global

data_Compound-1


#============================================================================
# start Validation Reply Form
#
# Alerts Level B
#
_vrf_PLAT417_Compound-1          
;
PROBLEM: Short Inter D-H..H-D H3X .. H8Z .. 2.07 Ang.
RESPONSE: This alert is activated for the small distances H3X..H8Z,
and H3Y..H4X. The connectivity around atom O3W is well defined and,
therefore, there is little doubt on the average location of the hydrogen
atoms. O3W donates its protons to O8 and O4W, hence this alert of close
proximity.
;

_vrf_PLAT420_Compound-1          
;
PROBLEM: D-H Without Acceptor O3W - H3Y ... ?
RESPONSE: This alert is incorrectly activated for H3Y and H4X:
H3Y is donated to O4W with the internuclear O3W...O4W distance being
ca. 2.55 A.
H4X is donated to O4W with the internuclear O4W...O5W distance being
ca. 2.70 A.
;

_vrf_PLAT919_Compound-1          
;
PROBLEM: Reflection # Likely Affected by the Beamstop ... 1
RESPONSE: We believe that this reflection is probably (1 1 0). Being only
one, no action was taken.
;

_vrf_PLAT934_Compound-1          
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 1
RESPONSE: Please see our answer to _vrf_PLAT919_Compound-1.
;

#
# Alerts Level C
#
_vrf_PLAT911_Compound-1          
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L= 0.600 25
RESPONSE: Data completeness of is 98.8% which guarantees a correct
structural elucidation of compound 1.
;


_vrf_PLAT910_Compound-1          
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) ..... 1
RESPONSE: Please see our answer to _vrf_PLAT911_Compound-1.
;


_vrf_PLAT975_Compound-1          
;
PROBLEM: Positive Residual Density at 0.80A from O7 . 0.49 eA-3
RESPONSE: Five alerts on positive and negative electron density
around oxygen atoms have been activated. Alternative positions for
the location of hydrogen atoms have been extensively tried, but only
those given in the current structural model resulted in a stable
solution for the crystal geometry and, in this way, to a stable
refinement
;

_vrf_PLAT976_Compound-1          
;
PROBLEM: Negative Residual Density at 0.73A from O4W . -0.65 eA-3
RESPONSE: Please see our response to _vrf_PLAT975_Compound-1.
;

# end Validation Reply Form
#=============================================================================


#=============================================================================
# GENERAL AND CHEMICAL DATA
#===============================================================================


_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H31 La O20 P6, 3(H2 O)'
_chemical_formula_sum            'C18 H37 La O23 P6'
_chemical_formula_weight         946.21

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'
La La -0.2871 2.4523 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#=============================================================================
# CRYSTAL DATA
#=============================================================================

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/m'
_symmetry_space_group_name_Hall  '-P 2yb'

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

_cell_length_a                   8.9221(11)
_cell_length_b                   21.208(2)
_cell_length_c                   9.1060(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.921(3)
_cell_angle_gamma                90.00
_cell_volume                     1639.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11975
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.35?

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.003
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9670
_exptl_absorpt_correction_T_max  0.9966
_exptl_absorpt_process_details   
;
'SADABS V2012/1 (Bruker AXS Inc.)'
;

#=============================================================================
# EXPERIMENTAL DATA
#=============================================================================

_exptl_special_details           
;
?
;


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Microfocus sealed tube'
_diffrn_source_type              'Incoatec High Brilliance Microfocus Sealed'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 VENTURE '
_diffrn_measurement_method       '\w / \f scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11975
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.35
_reflns_number_total             3054
_reflns_number_gt                2365
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 2012.4 (Bruker AXS Inc., 2012)'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

#=============================================================================
# REFINEMENT DATA
#=============================================================================

_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^)+(0.0374P)^2^+1.1779P] 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         3054
_refine_ls_number_parameters     259
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

#=============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
#=============================================================================

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 -0.18016(5) 0.7500 -0.15248(5) 0.00934(14) Uani 1 2 d S . .
P1 P 0.02076(15) 0.59768(6) 0.04661(15) 0.0125(3) Uani 1 1 d . . .
P2 P 0.10137(15) 0.35151(7) 0.46280(15) 0.0161(3) Uani 1 1 d . . .
P3 P 0.48390(15) 0.37001(6) 0.09706(15) 0.0125(3) Uani 1 1 d . . .
O1 O -0.0373(4) 0.66203(15) -0.0089(4) 0.0173(8) Uani 1 1 d . . .
O2 O 0.0822(4) 0.56558(15) -0.0794(4) 0.0139(8) Uani 1 1 d . . .
H2Z H 0.0900 0.5265 -0.0638 0.021 Uiso 1 1 calc R . .
O3 O -0.1003(4) 0.55457(15) 0.0809(4) 0.0154(8) Uani 1 1 d . . .
H3Z H -0.1904 0.5706 0.0452 0.023 Uiso 1 1 calc R . .
O4 O -0.0560(4) 0.38093(17) 0.3557(4) 0.0213(9) Uani 1 1 d . . .
H4Z H -0.0376 0.4007 0.2831 0.032 Uiso 1 1 calc R . .
O5 O 0.1889(4) 0.31682(15) 0.3727(4) 0.0163(8) Uani 1 1 d . . .
O6 O 0.0501(4) 0.31083(16) 0.5781(4) 0.0222(9) Uani 1 1 d . . .
H6Z H 0.0457 0.2729 0.5508 0.033 Uiso 0.50 1 calc PR . .
O7 O 0.3732(4) 0.40171(16) -0.0511(4) 0.0148(8) Uani 1 1 d . . .
O8 O 0.6230(4) 0.34225(16) 0.0454(4) 0.0167(8) Uani 1 1 d . . .
H8Z H 0.5893 0.3126 -0.0173 0.025 Uiso 1 1 calc R . .
O9 O 0.4053(4) 0.32115(15) 0.1644(4) 0.0143(8) Uani 1 1 d . . .
O1W O 0.1092(5) 0.7500 -0.1788(6) 0.0203(12) Uani 1 2 d SD . .
H1X H 0.155(4) 0.7138(5) -0.161(6) 0.030 Uiso 1 1 d D . .
O2W O -0.2033(6) 0.7500 0.1377(5) 0.0148(11) Uani 1 2 d SD . .
H2X H -0.168(5) 0.7138(5) 0.174(5) 0.022 Uiso 1 1 d D . .
O3W O 0.5091(6) 0.2500 0.8540(6) 0.0210(12) Uani 1 2 d SD . .
H3X H 0.416(4) 0.2500 0.863(7) 0.031 Uiso 1 2 d SD . .
H3Y H 0.528(7) 0.2500 0.767(4) 0.031 Uiso 1 2 d SD . .
O4W O 0.5013(9) 0.2787(4) 0.5798(8) 0.030(2) Uani 0.50 1 d PD . .
H4X H 0.580(8) 0.261(6) 0.559(9) 0.045 Uiso 0.50 1 d PD . .
H4Y H 0.410(5) 0.285(5) 0.517(8) 0.045 Uiso 0.50 1 d PD . .
O5W O 0.6881(12) 0.2799(6) 0.4384(12) 0.081(4) Uani 0.50 1 d PD . .
H5X H 0.784(7) 0.270(9) 0.468(15) 0.121 Uiso 0.50 1 d PD . .
H5Y H 0.627(12) 0.296(8) 0.358(11) 0.121 Uiso 0.50 1 d PD . .
C1 C 0.1849(5) 0.6053(2) 0.2196(5) 0.0110(11) Uani 1 1 d . . .
H1A H 0.2659 0.6322 0.1974 0.013 Uiso 1 1 calc R . .
H1B H 0.1489 0.6269 0.2991 0.013 Uiso 1 1 calc R . .
C2 C 0.2589(5) 0.5434(2) 0.2837(5) 0.0133(11) Uani 1 1 d . . .
C3 C 0.2087(6) 0.5104(2) 0.3929(5) 0.0126(11) Uani 1 1 d . . .
H3 H 0.1255 0.5270 0.4261 0.015 Uiso 1 1 calc R . .
C4 C 0.2790(6) 0.4539(2) 0.4536(5) 0.0138(12) Uani 1 1 d . . .
C5 C 0.4005(5) 0.4298(2) 0.4036(5) 0.0112(11) Uani 1 1 d . . .
H5 H 0.4511 0.3916 0.4465 0.013 Uiso 1 1 calc R . .
C6 C 0.4479(5) 0.4611(2) 0.2919(5) 0.0117(11) Uani 1 1 d . . .
C7 C 0.3772(5) 0.5177(2) 0.2315(5) 0.0128(11) Uani 1 1 d . . .
H7 H 0.4095 0.5389 0.1545 0.015 Uiso 1 1 calc R . .
C8 C 0.2193(6) 0.4153(2) 0.5640(6) 0.0151(12) Uani 1 1 d . . .
H8A H 0.1559 0.4423 0.6109 0.018 Uiso 1 1 calc R . .
H8B H 0.3096 0.3986 0.6480 0.018 Uiso 1 1 calc R . .
C9 C 0.5718(6) 0.4306(2) 0.2320(6) 0.0149(12) Uani 1 1 d . . .
H9A H 0.6565 0.4125 0.3192 0.018 Uiso 1 1 calc R . .
H9B H 0.6194 0.4629 0.1814 0.018 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
La1 0.0090(2) 0.0090(2) 0.0108(2) 0.000 0.00429(17) 0.000
P1 0.0102(7) 0.0121(7) 0.0145(7) 0.0020(6) 0.0028(6) 0.0011(6)
P2 0.0131(8) 0.0228(8) 0.0130(7) -0.0033(6) 0.0046(6) 0.0011(6)
P3 0.0090(7) 0.0147(7) 0.0150(7) -0.0002(6) 0.0054(6) 0.0004(6)
O1 0.015(2) 0.0124(19) 0.020(2) 0.0025(16) 0.0000(15) 0.0037(15)
O2 0.017(2) 0.0109(18) 0.0143(19) 0.0011(16) 0.0060(15) -0.0008(16)
O3 0.0066(18) 0.0144(19) 0.024(2) 0.0028(16) 0.0031(16) 0.0048(15)
O4 0.016(2) 0.033(2) 0.017(2) 0.0062(18) 0.0080(16) 0.0003(17)
O5 0.018(2) 0.018(2) 0.0153(19) -0.0071(16) 0.0087(16) -0.0064(16)
O6 0.027(2) 0.027(2) 0.015(2) 0.0028(18) 0.0106(17) 0.0024(19)
O7 0.0129(19) 0.0194(19) 0.0130(18) 0.0057(16) 0.0053(15) 0.0021(15)
O8 0.0116(19) 0.016(2) 0.023(2) -0.0042(16) 0.0057(16) 0.0013(15)
O9 0.0126(19) 0.0130(19) 0.0187(19) -0.0020(16) 0.0071(15) -0.0021(15)
O1W 0.016(3) 0.014(3) 0.030(3) 0.000 0.006(2) 0.000
O2W 0.022(3) 0.009(3) 0.013(3) 0.000 0.004(2) 0.000
O3W 0.021(3) 0.022(3) 0.023(3) 0.000 0.010(2) 0.000
O4W 0.018(4) 0.047(5) 0.024(4) 0.006(4) 0.004(4) 0.008(4)
O5W 0.049(7) 0.116(11) 0.073(8) 0.049(7) 0.012(6) -0.018(7)
C1 0.014(3) 0.007(3) 0.014(3) 0.001(2) 0.007(2) 0.000(2)
C2 0.006(3) 0.020(3) 0.010(3) -0.006(2) -0.003(2) 0.000(2)
C3 0.011(3) 0.018(3) 0.007(3) -0.005(2) 0.000(2) -0.001(2)
C4 0.009(3) 0.019(3) 0.011(3) -0.004(2) 0.000(2) -0.001(2)
C5 0.011(3) 0.010(3) 0.009(3) 0.000(2) -0.001(2) 0.000(2)
C6 0.009(3) 0.013(3) 0.012(3) -0.007(2) 0.001(2) -0.004(2)
C7 0.011(3) 0.012(3) 0.013(3) -0.002(2) 0.000(2) -0.005(2)
C8 0.017(3) 0.018(3) 0.012(3) 0.002(2) 0.007(2) 0.008(2)
C9 0.008(3) 0.017(3) 0.019(3) -0.001(2) 0.004(2) -0.001(2)

_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.
;

#=============================================================================
# GEOMETRY
#=============================================================================

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 2.406(3) . ?
La1 O1 2.406(3) 4_575 ?
La1 O5 2.437(3) 3_565 ?
La1 O5 2.437(3) 2 ?
La1 O9 2.488(3) 3_565 ?
La1 O9 2.488(3) 2 ?
La1 O1W 2.665(5) . ?
La1 O2W 2.713(5) . ?
P1 O1 1.492(3) . ?
P1 O3 1.519(3) . ?
P1 O2 1.571(3) . ?
P1 C1 1.798(5) . ?
P2 O5 1.489(3) . ?
P2 O6 1.533(4) . ?
P2 O4 1.571(4) . ?
P2 C8 1.786(5) . ?
P3 O9 1.485(3) . ?
P3 O7 1.558(3) . ?
P3 O8 1.571(3) . ?
P3 C9 1.785(5) . ?
O2 H2Z 0.8400 . ?
O3 H3Z 0.8400 . ?
O4 H4Z 0.8400 . ?
O5 La1 2.437(3) 3_565 ?
O6 H6Z 0.8400 . ?
O8 H8Z 0.8400 . ?
O9 La1 2.488(3) 3_565 ?
O1W H1X 0.861(16) . ?
O2W H2X 0.856(16) . ?
O3W H3X 0.86(2) . ?
O3W H3Y 0.866(19) . ?
O4W O4W 1.217(16) 4_565 ?
O4W H4X 0.86(2) . ?
O4W H4Y 0.85(2) . ?
O5W O5W 1.27(3) 4_565 ?
O5W H5X 0.85(2) . ?
O5W H5Y 0.84(2) . ?
C1 C2 1.504(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.396(6) . ?
C2 C3 1.397(7) . ?
C3 C4 1.387(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(6) . ?
C4 C8 1.515(7) . ?
C5 C6 1.385(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(7) . ?
C6 C9 1.520(6) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?

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 O1 101.70(15) . 4_575 ?
O1 La1 O5 82.74(11) . 3_565 ?
O1 La1 O5 140.84(11) 4_575 3_565 ?
O1 La1 O5 140.84(11) . 2 ?
O1 La1 O5 82.74(11) 4_575 2 ?
O5 La1 O5 71.11(15) 3_565 2 ?
O1 La1 O9 80.73(11) . 3_565 ?
O1 La1 O9 141.23(11) 4_575 3_565 ?
O5 La1 O9 77.90(10) 3_565 3_565 ?
O5 La1 O9 119.72(11) 2 3_565 ?
O1 La1 O9 141.23(11) . 2 ?
O1 La1 O9 80.73(11) 4_575 2 ?
O5 La1 O9 119.72(11) 3_565 2 ?
O5 La1 O9 77.90(10) 2 2 ?
O9 La1 O9 74.68(14) 3_565 2 ?
O1 La1 O1W 71.52(10) . . ?
O1 La1 O1W 71.52(10) 4_575 . ?
O5 La1 O1W 73.30(12) 3_565 . ?
O5 La1 O1W 73.30(12) 2 . ?
O9 La1 O1W 141.95(7) 3_565 . ?
O9 La1 O1W 141.95(7) 2 . ?
O1 La1 O2W 69.96(10) . . ?
O1 La1 O2W 69.96(10) 4_575 . ?
O5 La1 O2W 143.97(8) 3_565 . ?
O5 La1 O2W 143.97(8) 2 . ?
O9 La1 O2W 74.93(11) 3_565 . ?
O9 La1 O2W 74.93(11) 2 . ?
O1W La1 O2W 116.99(15) . . ?
O1 P1 O3 115.18(19) . . ?
O1 P1 O2 108.16(19) . . ?
O3 P1 O2 108.63(19) . . ?
O1 P1 C1 108.6(2) . . ?
O3 P1 C1 108.2(2) . . ?
O2 P1 C1 107.8(2) . . ?
O5 P2 O6 114.6(2) . . ?
O5 P2 O4 111.95(19) . . ?
O6 P2 O4 104.5(2) . . ?
O5 P2 C8 109.5(2) . . ?
O6 P2 C8 109.0(2) . . ?
O4 P2 C8 107.0(2) . . ?
O9 P3 O7 113.85(19) . . ?
O9 P3 O8 112.27(19) . . ?
O7 P3 O8 104.57(18) . . ?
O9 P3 C9 112.4(2) . . ?
O7 P3 C9 108.2(2) . . ?
O8 P3 C9 104.8(2) . . ?
P1 O1 La1 164.6(2) . . ?
P1 O2 H2Z 109.5 . . ?
P1 O3 H3Z 109.5 . . ?
P2 O4 H4Z 109.5 . . ?
P2 O5 La1 148.33(19) . 3_565 ?
P2 O6 H6Z 109.5 . . ?
P3 O8 H8Z 109.5 . . ?
P3 O9 La1 151.94(19) . 3_565 ?
La1 O1W H1X 114(3) . . ?
La1 O2W H2X 104(3) . . ?
H3X O3W H3Y 124(4) . . ?
O4W O4W H4X 65(10) 4_565 . ?
O4W O4W H4Y 100(7) 4_565 . ?
H4X O4W H4Y 127(5) . . ?
O5W O5W H5X 75(10) 4_565 . ?
O5W O5W H5Y 115(10) 4_565 . ?
H5X O5W H5Y 135(6) . . ?
C2 C1 P1 113.8(3) . . ?
C2 C1 H1A 108.8 . . ?
P1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
P1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C7 C2 C3 119.2(4) . . ?
C7 C2 C1 119.8(4) . . ?
C3 C2 C1 121.0(4) . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 C8 121.6(4) . . ?
C5 C4 C8 119.0(4) . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 C9 118.7(4) . . ?
C7 C6 C9 121.1(4) . . ?
C6 C7 C2 120.1(5) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C4 C8 P2 109.8(3) . . ?
C4 C8 H8A 109.7 . . ?
P2 C8 H8A 109.7 . . ?
C4 C8 H8B 109.7 . . ?
P2 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C6 C9 P3 109.8(3) . . ?
C6 C9 H9A 109.7 . . ?
P3 C9 H9A 109.7 . . ?
C6 C9 H9B 109.7 . . ?
P3 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O1 La1 -59.1(8) . . . . ?
O2 P1 O1 La1 62.6(8) . . . . ?
C1 P1 O1 La1 179.4(7) . . . . ?
O1 La1 O1 P1 -177.0(7) 4_575 . . . ?
O5 La1 O1 P1 -36.5(8) 3_565 . . . ?
O5 La1 O1 P1 -84.2(8) 2 . . . ?
O9 La1 O1 P1 42.3(8) 3_565 . . . ?
O9 La1 O1 P1 93.2(8) 2 . . . ?
O1W La1 O1 P1 -111.3(8) . . . . ?
O2W La1 O1 P1 119.6(8) . . . . ?
O6 P2 O5 La1 82.9(4) . . . 3_565 ?
O4 P2 O5 La1 -35.9(4) . . . 3_565 ?
C8 P2 O5 La1 -154.3(3) . . . 3_565 ?
O7 P3 O9 La1 11.6(5) . . . 3_565 ?
O8 P3 O9 La1 -106.9(4) . . . 3_565 ?
C9 P3 O9 La1 135.2(4) . . . 3_565 ?
O1 P1 C1 C2 -177.5(3) . . . . ?
O3 P1 C1 C2 56.7(4) . . . . ?
O2 P1 C1 C2 -60.6(4) . . . . ?
P1 C1 C2 C7 87.4(5) . . . . ?
P1 C1 C2 C3 -91.3(5) . . . . ?
C7 C2 C3 C4 2.3(7) . . . . ?
C1 C2 C3 C4 -179.0(4) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C2 C3 C4 C8 -175.9(4) . . . . ?
C3 C4 C5 C6 -1.6(7) . . . . ?
C8 C4 C5 C6 174.0(4) . . . . ?
C4 C5 C6 C7 1.6(7) . . . . ?
C4 C5 C6 C9 -175.4(4) . . . . ?
C5 C6 C7 C2 0.4(7) . . . . ?
C9 C6 C7 C2 177.3(4) . . . . ?
C3 C2 C7 C6 -2.3(7) . . . . ?
C1 C2 C7 C6 178.9(4) . . . . ?
C3 C4 C8 P2 100.8(5) . . . . ?
C5 C4 C8 P2 -74.7(5) . . . . ?
O5 P2 C8 C4 50.7(4) . . . . ?
O6 P2 C8 C4 176.8(3) . . . . ?
O4 P2 C8 C4 -70.8(4) . . . . ?
C5 C6 C9 P3 78.0(5) . . . . ?
C7 C6 C9 P3 -98.9(5) . . . . ?
O9 P3 C9 C6 -57.3(4) . . . . ?
O7 P3 C9 C6 69.3(4) . . . . ?
O8 P3 C9 C6 -179.6(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2Z O3 0.84 1.73 2.554(4) 165.5 3_565
O3 H3Z O7 0.84 1.75 2.540(4) 156.0 3_565
O4 H4Z O2 0.84 1.91 2.703(4) 156.5 3_565
O6 H6Z O6 0.84 1.79 2.580(7) 155.8 4_565
O8 H8Z O3W 0.84 1.77 2.609(5) 176.9 1_554
O1W H1X O8 0.861(16) 2.27(3) 3.038(5) 148(3) 3_665
O2W H2X O6 0.856(16) 2.24(4) 2.838(5) 127(3) 3_566
O3W H3X O2W 0.86(2) 1.89(2) 2.752(7) 174(6) 3_566
O3W H3Y O4W 0.866(19) 1.75(3) 2.551(8) 152(4) .
O4W H4X O5W 0.86(2) 1.89(4) 2.701(11) 157(8) 4_565
O4W H4Y O5 0.85(2) 2.11(3) 2.957(8) 171(10) .
O5W H5X O6 0.85(2) 2.43(12) 3.155(11) 143(18) 1_655
O5W H5Y O9 0.84(2) 2.27(5) 3.079(11) 161(14) .

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.149

#=============================================================================
# END
#=============================================================================

_database_code_depnum_ccdc_archive 'CCDC 932041'