# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_f1
_database_code_depnum_ccdc_archive 'CCDC 1509694'
_audit_update_record             
;
2016-12-14 deposited with the CCDC.
2016-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H76 Eu2 O47 P6'
_chemical_formula_weight         1606.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.390(5)
_cell_length_b                   11.803(6)
_cell_length_c                   11.934(6)
_cell_angle_alpha                82.967(10)
_cell_angle_beta                 81.366(11)
_cell_angle_gamma                87.884(9)
_cell_volume                     1435.7(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3949
_cell_measurement_theta_min      2.4378
_cell_measurement_theta_max      27.4934

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             812
_exptl_absorpt_coefficient_mu    2.446
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8500
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_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  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17943
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         27.49
_reflns_number_total             6503
_reflns_number_gt                5512
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0445P)²+4.1249P] where P=(Fo²+2Fc²)/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         6503
_refine_ls_number_parameters     361
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu -0.01954(3) 0.23992(2) 0.07532(2) 0.01948(10) Uani 1 1 d . . .
P1 P -0.29459(18) 0.27650(15) 0.31429(15) 0.0384(4) Uani 1 1 d . . .
P2 P 0.11627(13) 0.50548(11) 0.11598(12) 0.0199(3) Uani 1 1 d . . .
P3 P -0.15264(13) -0.03387(11) 0.10555(13) 0.0209(3) Uani 1 1 d . . .
O1 O -0.1996(4) 0.2587(4) 0.2111(4) 0.0369(11) Uani 1 1 d . . .
O2 O -0.4334(5) 0.2422(5) 0.2996(5) 0.0597(15) Uani 1 1 d . . .
H1 H -0.4466 0.1763 0.3287 0.090 Uiso 1 1 calc R . .
O3 O -0.2559(7) 0.2190(5) 0.4250(5) 0.0686(17) Uani 1 1 d . . .
O4 O -0.1801(5) 0.4697(5) 0.3281(5) 0.0561(15) Uani 1 1 d . . .
H2 H -0.1827 0.5394 0.3263 0.084 Uiso 1 1 calc R . .
O5 O 0.0783(4) 0.6248(3) 0.0725(3) 0.0267(9) Uani 1 1 d . . .
O6 O 0.0095(4) 0.4201(3) 0.1514(3) 0.0245(8) Uani 1 1 d . . .
O7 O 0.1942(4) 0.5137(4) 0.2187(4) 0.0340(10) Uani 1 1 d . . .
H3 H 0.1985 0.4505 0.2553 0.051 Uiso 1 1 calc R . .
O8 O 0.2027(4) 0.3298(3) 0.0091(4) 0.0323(10) Uani 1 1 d . . .
H4 H 0.2434 0.3129 -0.0541 0.048 Uiso 1 1 d R . .
O9 O -0.1044(4) -0.1477(3) 0.0701(3) 0.0266(9) Uani 1 1 d . . .
O10 O -0.0547(4) 0.0421(3) 0.1383(4) 0.0281(9) Uani 1 1 d . . .
O11 O -0.2661(4) -0.0580(4) 0.2082(4) 0.0375(10) Uani 1 1 d . . .
H5 H -0.2430 -0.0410 0.2667 0.056 Uiso 1 1 calc R . .
O12 O -0.1993(4) 0.1643(3) -0.0114(4) 0.0292(9) Uani 1 1 d . . .
H6 H -0.2408 0.2117 -0.0529 0.044 Uiso 1 1 d R . .
O13 O 0.1091(5) 0.1774(4) 0.2252(4) 0.0435(12) Uani 1 1 d . . .
H16 H 0.1325 0.2251 0.2657 0.065 Uiso 1 1 d R . .
H17 H 0.1160 0.1151 0.2681 0.065 Uiso 1 1 d R . .
O14 O 0.3854(8) 0.2629(7) -0.1714(7) 0.106(3) Uani 1 1 d D . .
O15 O 0.2201(16) 0.3195(7) 0.3500(10) 0.227(8) Uani 1 1 d . . .
O16 O -0.2126(17) -0.0101(10) 0.4142(9) 0.199(6) Uani 1 1 d . . .
O17 O 0.0613(19) -0.0225(11) 0.3674(13) 0.252(9) Uani 1 1 d . . .
O18 O -0.008(2) 0.2357(16) -0.2878(13) 0.321(16) Uani 0.85 1 d PD . .
O19 O 0.3596(18) 0.2177(14) 0.5001(17) 0.266(9) Uani 1 1 d . . .
O20 O -0.362(2) 0.1529(13) 0.6393(10) 0.299(12) Uani 1 1 d D . .
O21 O -0.0262(17) 0.366(2) 0.5081(13) 0.38(2) Uani 0.85 1 d P . .
O22 O 0.230(2) 0.3011(13) 0.674(2) 0.363(18) Uani 0.80 1 d P . .
O23 O -0.3194(8) 0.2730(6) -0.1922(6) 0.093(2) Uani 1 1 d . . .
O24 O 0.486(3) 0.0306(15) 0.3806(16) 0.354(15) Uani 1 1 d . . .
C1 C -0.3047(6) 0.4306(5) 0.3185(6) 0.0366(15) Uani 1 1 d . . .
H7 H -0.3285 0.4663 0.2457 0.044 Uiso 1 1 calc R . .
C2 C -0.4057(6) 0.4670(5) 0.4134(5) 0.0344(15) Uani 1 1 d . . .
C3 C -0.5272(7) 0.5030(6) 0.3902(6) 0.0406(16) Uani 1 1 d . . .
H8 H -0.5461 0.5052 0.3162 0.049 Uiso 1 1 calc R . .
C4 C -0.3781(7) 0.4640(6) 0.5248(6) 0.0455(18) Uani 1 1 d . . .
H9 H -0.2962 0.4399 0.5418 0.055 Uiso 1 1 calc R . .
C5 C 0.2270(5) 0.4483(5) 0.0003(5) 0.0264(12) Uani 1 1 d . . .
H10 H 0.2026 0.4839 -0.0723 0.032 Uiso 1 1 calc R . .
C6 C 0.3691(5) 0.4735(5) 0.0002(5) 0.0254(12) Uani 1 1 d . . .
C7 C 0.4148(6) 0.5825(5) -0.0414(6) 0.0327(14) Uani 1 1 d . . .
H11 H 0.3584 0.6387 -0.0686 0.039 Uiso 1 1 calc R . .
C8 C 0.4540(6) 0.3927(5) 0.0420(6) 0.0340(14) Uani 1 1 d . . .
H12 H 0.4239 0.3203 0.0713 0.041 Uiso 1 1 calc R . .
C9 C -0.2251(5) 0.0458(4) -0.0128(5) 0.0219(11) Uani 1 1 d . . .
H13 H -0.1795 0.0222 -0.0845 0.026 Uiso 1 1 calc R . .
C10 C -0.3684(5) 0.0237(5) -0.0072(5) 0.0244(12) Uani 1 1 d . . .
C11 C -0.4607(6) 0.0792(5) 0.0641(6) 0.0323(14) Uani 1 1 d . . .
H14 H -0.4348 0.1325 0.1072 0.039 Uiso 1 1 calc R . .
C12 C -0.4088(5) -0.0556(5) -0.0714(5) 0.0304(14) Uani 1 1 d . . .
H15 H -0.3474 -0.0930 -0.1197 0.037 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.307(4) . ?
Eu1 O9 2.354(4) 2 ?
Eu1 O5 2.365(4) 2_565 ?
Eu1 O10 2.387(4) . ?
Eu1 O13 2.419(5) . ?
Eu1 O6 2.458(4) . ?
Eu1 O12 2.508(4) . ?
Eu1 O8 2.551(4) . ?
Eu1 P3 3.518(2) . ?
Eu1 P2 3.599(2) . ?
P1 O1 1.489(4) . ?
P1 O3 1.512(6) . ?
P1 O2 1.552(6) . ?
P1 C1 1.825(6) . ?
P2 O5 1.500(4) . ?
P2 O6 1.504(4) . ?
P2 O7 1.581(4) . ?
P2 C5 1.838(6) . ?
P3 O9 1.504(4) . ?
P3 O10 1.505(4) . ?
P3 O11 1.574(4) . ?
P3 C9 1.841(6) . ?
O4 C1 1.415(8) . ?
O5 Eu1 2.365(4) 2_565 ?
O8 C5 1.420(7) . ?
O9 Eu1 2.354(4) 2 ?
O12 C9 1.436(6) . ?
C1 C2 1.516(8) . ?
C2 C3 1.373(9) . ?
C2 C4 1.397(10) . ?
C3 C4 1.385(9) 2_466 ?
C4 C3 1.385(9) 2_466 ?
C5 C6 1.517(8) . ?
C6 C8 1.375(8) . ?
C6 C7 1.395(8) . ?
C7 C8 1.403(8) 2_665 ?
C8 C7 1.403(8) 2_665 ?
C9 C10 1.511(7) . ?
C10 C11 1.385(8) . ?
C10 C12 1.393(7) . ?
C11 C12 1.382(8) 2_455 ?
C12 C11 1.382(8) 2_455 ?

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 Eu1 O9 153.00(14) . 2 ?
O1 Eu1 O5 99.09(15) . 2_565 ?
O9 Eu1 O5 86.39(14) 2 2_565 ?
O1 Eu1 O10 81.65(14) . . ?
O9 Eu1 O10 76.57(14) 2 . ?
O5 Eu1 O10 136.86(13) 2_565 . ?
O1 Eu1 O13 89.78(17) . . ?
O9 Eu1 O13 97.58(16) 2 . ?
O5 Eu1 O13 152.22(15) 2_565 . ?
O10 Eu1 O13 70.29(14) . . ?
O1 Eu1 O6 74.67(14) . . ?
O9 Eu1 O6 132.22(13) 2 . ?
O5 Eu1 O6 78.74(13) 2_565 . ?
O10 Eu1 O6 140.49(14) . . ?
O13 Eu1 O6 78.35(14) . . ?
O1 Eu1 O12 77.05(15) . . ?
O9 Eu1 O12 80.17(14) 2 . ?
O5 Eu1 O12 69.97(13) 2_565 . ?
O10 Eu1 O12 68.23(13) . . ?
O13 Eu1 O12 137.80(14) . . ?
O6 Eu1 O12 133.32(12) . . ?
O1 Eu1 O8 139.08(14) . . ?
O9 Eu1 O8 67.74(13) 2 . ?
O5 Eu1 O8 81.73(14) 2_565 . ?
O10 Eu1 O8 125.07(13) . . ?
O13 Eu1 O8 74.55(16) . . ?
O6 Eu1 O8 65.32(12) . . ?
O12 Eu1 O8 138.29(14) . . ?
O1 Eu1 P3 78.64(11) . . ?
O9 Eu1 P3 75.45(10) 2 . ?
O5 Eu1 P3 117.62(10) 2_565 . ?
O10 Eu1 P3 19.73(10) . . ?
O13 Eu1 P3 89.86(11) . . ?
O6 Eu1 P3 150.74(9) . . ?
O12 Eu1 P3 48.50(9) . . ?
O8 Eu1 P3 137.20(9) . . ?
O1 Eu1 P2 93.60(11) . . ?
O9 Eu1 P2 113.27(10) 2 . ?
O5 Eu1 P2 74.33(10) 2_565 . ?
O10 Eu1 P2 148.79(10) . . ?
O13 Eu1 P2 78.91(11) . . ?
O6 Eu1 P2 18.95(9) . . ?
O12 Eu1 P2 140.89(9) . . ?
O8 Eu1 P2 46.84(9) . . ?
P3 Eu1 P2 166.44(4) . . ?
O1 P1 O3 114.3(3) . . ?
O1 P1 O2 110.8(3) . . ?
O3 P1 O2 111.3(4) . . ?
O1 P1 C1 105.6(3) . . ?
O3 P1 C1 109.2(3) . . ?
O2 P1 C1 105.1(3) . . ?
O5 P2 O6 117.6(2) . . ?
O5 P2 O7 107.4(2) . . ?
O6 P2 O7 109.9(2) . . ?
O5 P2 C5 107.3(3) . . ?
O6 P2 C5 105.9(2) . . ?
O7 P2 C5 108.4(3) . . ?
O5 P2 Eu1 128.75(17) . . ?
O6 P2 Eu1 32.06(14) . . ?
O7 P2 Eu1 121.03(16) . . ?
C5 P2 Eu1 73.84(18) . . ?
O9 P3 O10 117.4(2) . . ?
O9 P3 O11 107.0(2) . . ?
O10 P3 O11 109.4(2) . . ?
O9 P3 C9 108.1(2) . . ?
O10 P3 C9 107.5(2) . . ?
O11 P3 C9 106.9(3) . . ?
O9 P3 Eu1 134.80(17) . . ?
O10 P3 Eu1 32.37(15) . . ?
O11 P3 Eu1 114.91(17) . . ?
C9 P3 Eu1 75.59(17) . . ?
P1 O1 Eu1 167.6(3) . . ?
P2 O5 Eu1 150.8(2) . 2_565 ?
P2 O6 Eu1 129.0(2) . . ?
C5 O8 Eu1 124.7(3) . . ?
P3 O9 Eu1 144.7(2) . 2 ?
P3 O10 Eu1 127.9(2) . . ?
C9 O12 Eu1 125.6(3) . . ?
O4 C1 C2 110.6(5) . . ?
O4 C1 P1 108.8(4) . . ?
C2 C1 P1 113.5(5) . . ?
C3 C2 C4 119.1(6) . . ?
C3 C2 C1 119.7(6) . . ?
C4 C2 C1 121.3(6) . . ?
C2 C3 C4 121.1(7) . 2_466 ?
C3 C4 C2 119.9(7) 2_466 . ?
O8 C5 C6 113.0(4) . . ?
O8 C5 P2 106.8(4) . . ?
C6 C5 P2 113.7(4) . . ?
C8 C6 C7 118.8(5) . . ?
C8 C6 C5 122.0(5) . . ?
C7 C6 C5 119.1(5) . . ?
C6 C7 C8 119.9(5) . 2_665 ?
C6 C8 C7 121.3(6) . 2_665 ?
O12 C9 C10 112.5(4) . . ?
O12 C9 P3 106.7(3) . . ?
C10 C9 P3 113.2(4) . . ?
C11 C10 C12 119.2(5) . . ?
C11 C10 C9 120.6(5) . . ?
C12 C10 C9 120.1(5) . . ?
C12 C11 C10 120.1(5) 2_455 . ?
C11 C12 C10 120.6(5) 2_455 . ?

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 H1 O24 0.82 1.88 2.681(15) 166.4 1_455
O4 H2 O22 0.82 1.93 2.733(17) 167.2 2_566
O7 H3 O15 0.82 1.83 2.642(9) 172.0 .
O8 H4 O14 0.85 2.00 2.818(9) 161.2 .
O11 H5 O16 0.82 1.91 2.729(12) 171.7 .
O12 H6 O23 0.85 2.01 2.806(8) 156.4 .
O13 H16 O15 0.85 1.92 2.763(9) 168.3 .
O13 H17 O17 0.85 1.94 2.747(12) 158.4 .

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.298
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.158
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_f1
_database_code_depnum_ccdc_archive 'CCDC 1509696'
_audit_update_record             
;
2016-12-14 deposited with the CCDC.
2016-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H76 La2 O47 P6'
_chemical_formula_weight         1580.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   10.35(2)
_cell_length_b                   11.94(3)
_cell_length_c                   12.75(3)
_cell_angle_alpha                104.97(4)
_cell_angle_beta                 90.47(2)
_cell_angle_gamma                93.06(3)
_cell_volume                     1520(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4427
_cell_measurement_theta_min      2.5717
_cell_measurement_theta_max      27.8706

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3200
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    1.653
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7574
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_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  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18003
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_sigmaI/netI    0.1086
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         27.60
_reflns_number_total             6881
_reflns_number_gt                5283
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/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         6881
_refine_ls_number_parameters     346
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.1099
_refine_ls_wR_factor_ref         0.3246
_refine_ls_wR_factor_gt          0.3091
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_restrained_S_all      1.192
_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 -0.00066(5) 0.72733(5) 0.92058(5) 0.0216(3) Uani 1 1 d . . .
P1 P 0.1996(4) 0.6411(3) 0.6688(3) 0.0432(8) Uani 1 1 d . . .
P2 P 0.1348(2) 0.4516(2) 0.8989(2) 0.0225(6) Uani 1 1 d . . .
P3 P -0.1425(2) 0.9908(2) 0.8945(2) 0.0229(6) Uani 1 1 d . . .
O1 O 0.1493(8) 0.7176(8) 0.7737(7) 0.039(2) Uani 1 1 d . . .
O2 O 0.1513(12) 0.6843(11) 0.5723(8) 0.062(3) Uani 1 1 d . . .
H1 H 0.1137 0.7442 0.5951 0.093 Uiso 1 1 calc R . .
O3 O 0.1719(11) 0.5121(9) 0.6469(8) 0.056(3) Uani 1 1 d . . .
O4 O 0.4097(13) 0.7828(11) 0.6717(11) 0.083(4) Uani 1 1 d . . .
H2 H 0.4888 0.7924 0.6733 0.124 Uiso 1 1 calc R . .
O5 O 0.2271(8) 0.4144(7) 0.8006(7) 0.0333(18) Uani 1 1 d . . .
O6 O 0.0286(7) 0.5154(7) 0.8688(7) 0.0289(17) Uani 1 1 d . . .
O7 O 0.0920(7) 0.3322(7) 0.9346(6) 0.0245(15) Uani 1 1 d U . .
H3 H 0.0393 0.2988 0.8832 0.037 Uiso 1 1 d R . .
O8 O 0.2102(8) 0.6662(7) 0.9979(8) 0.040(2) Uani 1 1 d . . .
H4 H 0.2217 0.7108 1.0614 0.059 Uiso 1 1 d R . .
O9 O -0.2429(8) 0.9851(8) 0.7998(7) 0.0356(19) Uani 1 1 d . . .
O10 O -0.0450(7) 0.9026(7) 0.8540(6) 0.0280(16) Uani 1 1 d . . .
O11 O -0.0961(8) 1.1213(7) 0.9349(7) 0.0329(18) Uani 1 1 d U . .
H5 H -0.0553 1.1321 0.9923 0.049 Uiso 1 1 calc R . .
O12 O -0.2120(7) 0.8273(7) 0.9898(7) 0.0336(19) Uani 1 1 d . . .
H6 H -0.2263 0.8141 1.0511 0.050 Uiso 1 1 d R . .
O13 O -0.1712(9) 0.6412(9) 0.7765(8) 0.045(2) Uani 1 1 d . . .
H16 H -0.1470 0.5807 0.7314 0.068 Uiso 1 1 d R . .
H17 H -0.1939 0.6902 0.7429 0.068 Uiso 1 1 d R . .
O14 O -0.3631(11) 0.1961(9) -0.1690(9) 0.058(3) Uani 1 1 d . . .
O15 O -0.3227(12) 0.7824(12) 0.6795(11) 0.076(4) Uani 1 1 d . . .
O16 O 0.3565(12) 0.2132(11) -0.1656(11) 0.070(3) Uani 1 1 d . . .
O17 O -0.0930(14) 0.4409(11) 0.6361(10) 0.078(4) Uani 1 1 d . . .
O18 O 0.618(6) 0.887(5) 0.404(5) 0.32(3) Uiso 0.85 1 d P . .
O19 O -0.186(3) 0.245(2) 0.678(2) 0.25(2) Uani 1 1 d D . .
O20 O 0.031(2) 0.875(2) 0.6396(15) 0.161(11) Uani 1 1 d . . .
O21 O 0.252(6) 0.980(6) 0.706(5) 0.39(3) Uiso 0.85 1 d P . .
O22 O -0.210(3) 0.716(2) 0.482(2) 0.179(11) Uani 1 1 d . . .
O23 O 0.379(5) 0.893(3) 0.499(3) 0.29(2) Uani 1 1 d . . .
O24 O 0.030(4) 0.166(4) 0.723(3) 0.226(18) Uiso 0.80 1 d PD . .
C1 C 0.3741(15) 0.6663(15) 0.6748(12) 0.052(4) Uani 1 1 d . . .
H7 H 0.4058 0.6556 0.7440 0.062 Uiso 1 1 calc R . .
C2 C 0.4389(14) 0.5764(14) 0.5807(13) 0.051(4) Uani 1 1 d . . .
C3 C 0.4997(19) 0.4876(16) 0.6038(14) 0.069(5) Uani 1 1 d . . .
H8 H 0.5017 0.4796 0.6744 0.083 Uiso 1 1 calc R . .
C4 C 0.442(2) 0.5899(18) 0.4768(14) 0.069(5) Uani 1 1 d . . .
H9 H 0.4041 0.6529 0.4615 0.083 Uiso 1 1 calc R . .
C5 C 0.2296(10) 0.5526(10) 1.0074(10) 0.031(2) Uani 1 1 d . . .
H10 H 0.1947 0.5459 1.0769 0.037 Uiso 1 1 calc R . .
C6 C 0.3713(10) 0.5277(9) 1.0066(9) 0.025(2) Uani 1 1 d . . .
C7 C 0.4159(12) 0.4461(11) 1.0570(11) 0.037(3) Uani 1 1 d . . .
H11 H 0.3593 0.4095 1.0955 0.045 Uiso 1 1 calc R . .
C8 C 0.4582(11) 0.5797(11) 0.9504(11) 0.035(3) Uani 1 1 d . . .
H12 H 0.4297 0.6342 0.9163 0.042 Uiso 1 1 calc R . .
C9 C -0.2296(10) 0.9485(9) 1.0027(10) 0.026(2) Uani 1 1 d . . .
H13 H -0.1897 0.9920 1.0723 0.031 Uiso 1 1 calc R . .
C10 C -0.3715(9) 0.9748(9) 1.0031(9) 0.025(2) Uani 1 1 d . . .
C11 C -0.4609(10) 0.8942(12) 0.9406(12) 0.042(3) Uani 1 1 d . . .
H14 H -0.4348 0.8227 0.9004 0.050 Uiso 1 1 calc R . .
C12 C -0.4090(10) 1.0791(10) 1.0620(11) 0.033(3) Uani 1 1 d . . .
H15 H -0.3485 1.1329 1.1040 0.040 Uiso 1 1 calc R . .


_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 O7 2.333(8) 2_567 ?
La1 O11 2.392(9) 2_577 ?
La1 O1 2.426(9) . ?
La1 O6 2.480(9) . ?
La1 O10 2.514(9) . ?
La1 O13 2.515(10) . ?
La1 O12 2.600(8) . ?
La1 O8 2.603(9) . ?
P1 O3 1.504(12) . ?
P1 O1 1.525(9) . ?
P1 O2 1.541(11) . ?
P1 C1 1.813(17) . ?
P2 O6 1.472(8) . ?
P2 O5 1.568(8) . ?
P2 O7 1.646(8) . ?
P2 C5 1.823(13) . ?
P3 O10 1.495(8) . ?
P3 O11 1.557(9) . ?
P3 O9 1.572(8) . ?
P3 C9 1.817(12) . ?
O4 C1 1.43(2) . ?
O7 La1 2.333(8) 2_567 ?
O8 C5 1.418(15) . ?
O11 La1 2.392(9) 2_577 ?
O12 C9 1.434(13) . ?
C1 C2 1.57(2) . ?
C2 C3 1.36(2) . ?
C2 C4 1.38(2) . ?
C3 C4 1.36(2) 2_666 ?
C4 C3 1.36(2) 2_666 ?
C5 C6 1.511(13) . ?
C6 C8 1.375(15) . ?
C6 C7 1.393(15) . ?
C7 C8 1.353(15) 2_667 ?
C8 C7 1.353(15) 2_667 ?
C9 C10 1.518(13) . ?
C10 C12 1.356(16) . ?
C10 C11 1.384(17) . ?
C11 C12 1.403(14) 2_477 ?
C12 C11 1.403(14) 2_477 ?

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
O7 La1 O11 82.0(3) 2_567 2_577 ?
O7 La1 O1 154.7(3) 2_567 . ?
O11 La1 O1 103.2(3) 2_577 . ?
O7 La1 O6 77.5(3) 2_567 . ?
O11 La1 O6 130.7(3) 2_577 . ?
O1 La1 O6 80.6(3) . . ?
O7 La1 O10 128.9(2) 2_567 . ?
O11 La1 O10 79.4(3) 2_577 . ?
O1 La1 O10 76.3(3) . . ?
O6 La1 O10 145.9(3) . . ?
O7 La1 O13 99.3(3) 2_567 . ?
O11 La1 O13 153.8(3) 2_577 . ?
O1 La1 O13 86.8(4) . . ?
O6 La1 O13 74.4(3) . . ?
O10 La1 O13 79.6(3) . . ?
O7 La1 O12 66.1(3) 2_567 . ?
O11 La1 O12 82.8(3) 2_577 . ?
O1 La1 O12 138.7(3) . . ?
O6 La1 O12 126.3(3) . . ?
O10 La1 O12 64.6(2) . . ?
O13 La1 O12 74.1(3) . . ?
O7 La1 O8 82.2(3) 2_567 . ?
O11 La1 O8 67.7(3) 2_577 . ?
O1 La1 O8 77.2(3) . . ?
O6 La1 O8 65.4(3) . . ?
O10 La1 O8 131.1(3) . . ?
O13 La1 O8 138.5(3) . . ?
O12 La1 O8 139.4(3) . . ?
O3 P1 O1 117.5(6) . . ?
O3 P1 O2 110.1(7) . . ?
O1 P1 O2 109.0(6) . . ?
O3 P1 C1 106.9(7) . . ?
O1 P1 C1 106.5(7) . . ?
O2 P1 C1 106.2(7) . . ?
O6 P2 O5 109.7(5) . . ?
O6 P2 O7 116.1(4) . . ?
O5 P2 O7 106.1(4) . . ?
O6 P2 C5 107.3(5) . . ?
O5 P2 C5 106.7(5) . . ?
O7 P2 C5 110.5(5) . . ?
O10 P3 O11 119.1(5) . . ?
O10 P3 O9 108.4(5) . . ?
O11 P3 O9 105.0(5) . . ?
O10 P3 C9 107.6(5) . . ?
O11 P3 C9 108.8(5) . . ?
O9 P3 C9 107.4(5) . . ?
P1 O1 La1 145.4(6) . . ?
P2 O6 La1 128.9(4) . . ?
P2 O7 La1 140.4(4) . 2_567 ?
C5 O8 La1 124.3(7) . . ?
P3 O10 La1 128.0(4) . . ?
P3 O11 La1 146.9(5) . 2_577 ?
C9 O12 La1 123.8(6) . . ?
O4 C1 C2 110.9(14) . . ?
O4 C1 P1 110.7(11) . . ?
C2 C1 P1 111.0(11) . . ?
C3 C2 C4 119.3(15) . . ?
C3 C2 C1 119.2(15) . . ?
C4 C2 C1 121.4(16) . . ?
C2 C3 C4 119.7(16) . 2_666 ?
C3 C4 C2 120.9(17) 2_666 . ?
O8 C5 C6 112.2(9) . . ?
O8 C5 P2 107.3(8) . . ?
C6 C5 P2 113.1(8) . . ?
C8 C6 C7 118.1(10) . . ?
C8 C6 C5 120.8(10) . . ?
C7 C6 C5 120.9(10) . . ?
C8 C7 C6 119.8(11) 2_667 . ?
C7 C8 C6 122.1(11) 2_667 . ?
O12 C9 C10 112.3(8) . . ?
O12 C9 P3 107.1(7) . . ?
C10 C9 P3 112.5(8) . . ?
C12 C10 C11 120.4(10) . . ?
C12 C10 C9 119.6(9) . . ?
C11 C10 C9 120.0(10) . . ?
C10 C11 C12 119.7(11) . 2_477 ?
C10 C12 C11 119.9(11) . 2_477 ?

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 H1 O20 0.82 1.79 2.61(2) 177.8 .
O4 H2 O15 0.82 1.96 2.772(19) 168.3 1_655
O7 H3 O24 0.85 2.24 2.95(4) 141.6 .
O8 H4 O14 0.85 2.07 2.790(15) 142.6 2_566
O12 H6 O16 0.85 2.07 2.835(16) 149.4 2_566
O11 H5 O10 0.82 2.35 3.136(12) 161.2 2_577
O13 H16 O17 0.85 1.91 2.756(16) 177.0 .
O13 H17 O15 0.85 2.06 2.856(17) 155.7 .

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         7.707
_refine_diff_density_min         -2.401
_refine_diff_density_rms         0.346
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_f1
_database_code_depnum_ccdc_archive 'CCDC 1509695'
_audit_update_record             
;
2016-12-14 deposited with the CCDC.
2016-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H76 Nd2 O47 P6'
_chemical_formula_weight         1591.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.3912(10)
_cell_length_b                   11.8723(4)
_cell_length_c                   11.8790(8)
_cell_angle_alpha                82.379(10)
_cell_angle_beta                 87.725(12)
_cell_angle_gamma                81.666(8)
_cell_volume                     1436.89(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4162
_cell_measurement_theta_min      2.6033
_cell_measurement_theta_max      27.5984

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.6000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             806
_exptl_absorpt_coefficient_mu    2.068
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_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  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17803
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         27.59
_reflns_number_total             6586
_reflns_number_gt                6064
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0534P)²+2.2759P] where P=(Fo²+2Fc²)/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         6586
_refine_ls_number_parameters     361
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.009
_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
Nd1 Nd -0.018957(16) 0.077379(16) 0.239290(14) 0.01810(7) Uani 1 1 d . . .
P1 P -0.29801(11) 0.31665(10) 0.27806(10) 0.0363(3) Uani 1 1 d . . .
P2 P 0.11861(8) 0.11678(8) 0.50462(7) 0.01873(18) Uani 1 1 d . . .
P3 P -0.15370(8) 0.10744(8) -0.03464(7) 0.01988(18) Uani 1 1 d . . .
O1 O -0.2001(3) 0.2157(3) 0.2591(3) 0.0382(7) Uani 1 1 d . . .
O2 O -0.4356(3) 0.3012(4) 0.2447(3) 0.0579(10) Uani 1 1 d . . .
H1 H -0.4487 0.3303 0.1788 0.087 Uiso 1 1 calc R . .
O3 O -0.2609(5) 0.4295(4) 0.2201(4) 0.0660(11) Uani 1 1 d . . .
O4 O -0.1791(3) 0.3306(3) 0.4683(3) 0.0542(10) Uani 1 1 d . . .
H2 H -0.1804 0.3289 0.5375 0.081 Uiso 1 1 calc R . .
O5 O 0.0817(3) 0.0731(2) 0.6240(2) 0.0273(6) Uani 1 1 d . . .
O6 O 0.0109(2) 0.1536(2) 0.4208(2) 0.0242(5) Uani 1 1 d . . .
O7 O 0.1981(3) 0.2194(3) 0.5115(2) 0.0318(6) Uani 1 1 d . . .
H3 H 0.2025 0.2564 0.4484 0.048 Uiso 1 1 calc R . .
O8 O 0.2044(2) 0.0098(3) 0.3300(2) 0.0313(6) Uani 1 1 d . . .
H4 H 0.2451 -0.0534 0.3131 0.047 Uiso 1 1 d R . .
O9 O -0.1060(3) 0.0703(2) -0.1466(2) 0.0270(6) Uani 1 1 d . . .
O10 O -0.0559(3) 0.1411(2) 0.0397(2) 0.0268(6) Uani 1 1 d . . .
O11 O -0.2666(3) 0.2094(3) -0.0600(3) 0.0375(7) Uani 1 1 d . . .
H5 H -0.2441 0.2684 -0.0432 0.056 Uiso 1 1 calc R . .
O12 O -0.2017(2) -0.0100(3) 0.1638(2) 0.0284(6) Uani 1 1 d . . .
H6 H -0.2431 -0.0515 0.2113 0.043 Uiso 1 1 d R . .
O13 O 0.1131(3) 0.2316(3) 0.1747(3) 0.0469(8) Uani 1 1 d . . .
H16 H 0.1365 0.2721 0.2224 0.070 Uiso 1 1 d R . .
H17 H 0.1199 0.2745 0.1124 0.070 Uiso 1 1 d R . .
O14 O 0.3811(6) -0.1723(5) 0.2661(5) 0.0993(19) Uani 1 1 d D . .
O15 O 0.2371(14) 0.3429(9) 0.3172(5) 0.266(8) Uani 1 1 d . . .
O16 O -0.2191(12) 0.4177(7) -0.0123(7) 0.180(4) Uani 1 1 d . . .
O17 O 0.0571(17) 0.3732(10) -0.0201(9) 0.280(9) Uani 1 1 d . . .
O18 O -0.033(2) -0.3072(18) 0.2329(14) 0.57(3) Uani 0.85 1 d PD . .
O19 O 0.3538(15) 0.5114(15) 0.2234(11) 0.300(9) Uani 1 1 d . . .
O20 O -0.385(2) 0.6418(9) 0.1582(12) 0.341(12) Uani 1 1 d D . .
O21 O -0.0188(15) 0.5097(11) 0.372(2) 0.390(18) Uani 0.85 1 d P . .
O22 O 0.200(2) 0.6955(19) 0.3025(10) 0.52(3) Uani 0.80 1 d P . .
O23 O -0.3182(6) -0.1921(5) 0.2724(4) 0.0952(19) Uani 1 1 d . . .
O24 O 0.486(2) 0.3785(13) 0.0295(11) 0.351(12) Uani 1 1 d . . .
C1 C -0.3056(4) 0.3199(4) 0.4314(4) 0.0334(9) Uani 1 1 d . . .
H7 H -0.3288 0.2463 0.4679 0.040 Uiso 1 1 calc R . .
C2 C -0.4048(4) 0.4142(4) 0.4679(3) 0.0318(9) Uani 1 1 d . . .
C3 C -0.5257(4) 0.3888(4) 0.5031(4) 0.0393(10) Uani 1 1 d . . .
H8 H -0.5438 0.3141 0.5052 0.047 Uiso 1 1 calc R . .
C4 C -0.3782(4) 0.5267(4) 0.4642(4) 0.0413(10) Uani 1 1 d . . .
H9 H -0.2966 0.5450 0.4400 0.050 Uiso 1 1 calc R . .
C5 C 0.2277(3) -0.0001(3) 0.4488(3) 0.0237(7) Uani 1 1 d . . .
H10 H 0.2026 -0.0732 0.4846 0.028 Uiso 1 1 calc R . .
C6 C 0.3695(3) 0.0004(3) 0.4739(3) 0.0236(7) Uani 1 1 d . . .
C7 C 0.4146(4) -0.0417(4) 0.5822(3) 0.0314(9) Uani 1 1 d . . .
H11 H 0.3578 -0.0698 0.6380 0.038 Uiso 1 1 calc R . .
C8 C 0.4557(4) 0.0421(4) 0.3926(3) 0.0312(9) Uani 1 1 d . . .
H12 H 0.4266 0.0709 0.3200 0.037 Uiso 1 1 calc R . .
C9 C -0.2257(3) -0.0126(3) 0.0459(3) 0.0231(7) Uani 1 1 d . . .
H13 H -0.1799 -0.0846 0.0235 0.028 Uiso 1 1 calc R . .
C10 C -0.3689(3) -0.0071(3) 0.0238(3) 0.0241(7) Uani 1 1 d . . .
C11 C -0.4610(4) 0.0632(4) 0.0792(3) 0.0321(9) Uani 1 1 d . . .
H14 H -0.4351 0.1057 0.1325 0.039 Uiso 1 1 calc R . .
C12 C -0.4078(4) -0.0707(4) -0.0554(3) 0.0306(9) Uani 1 1 d . . .
H15 H -0.3462 -0.1184 -0.0926 0.037 Uiso 1 1 calc R . .


_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
Nd1 O1 2.338(3) . ?
Nd1 O9 2.390(3) 2 ?
Nd1 O5 2.395(3) 2_556 ?
Nd1 O10 2.420(2) . ?
Nd1 O13 2.469(3) . ?
Nd1 O6 2.493(2) . ?
Nd1 O12 2.537(2) . ?
Nd1 O8 2.573(2) . ?
P1 O1 1.491(3) . ?
P1 O3 1.517(4) . ?
P1 O2 1.541(4) . ?
P1 C1 1.826(4) . ?
P2 O5 1.499(3) . ?
P2 O6 1.505(2) . ?
P2 O7 1.580(3) . ?
P2 C5 1.838(4) . ?
P3 O9 1.499(3) . ?
P3 O10 1.501(2) . ?
P3 O11 1.566(3) . ?
P3 C9 1.843(4) . ?
O4 C1 1.430(5) . ?
O5 Nd1 2.395(3) 2_556 ?
O8 C5 1.427(4) . ?
O9 Nd1 2.390(3) 2 ?
O12 C9 1.438(4) . ?
C1 C2 1.505(5) . ?
C2 C3 1.371(6) . ?
C2 C4 1.397(7) . ?
C3 C4 1.391(6) 2_466 ?
C4 C3 1.391(6) 2_466 ?
C5 C6 1.516(4) . ?
C6 C8 1.383(5) . ?
C6 C7 1.391(5) . ?
C7 C8 1.391(5) 2_656 ?
C8 C7 1.391(5) 2_656 ?
C9 C10 1.511(4) . ?
C10 C11 1.382(6) . ?
C10 C12 1.388(5) . ?
C11 C12 1.391(5) 2_455 ?
C12 C11 1.391(5) 2_455 ?

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 Nd1 O9 153.39(10) . 2 ?
O1 Nd1 O5 98.43(11) . 2_556 ?
O9 Nd1 O5 86.78(10) 2 2_556 ?
O1 Nd1 O10 81.99(10) . . ?
O9 Nd1 O10 76.37(9) 2 . ?
O5 Nd1 O10 135.89(9) 2_556 . ?
O1 Nd1 O13 89.69(13) . . ?
O9 Nd1 O13 97.55(11) 2 . ?
O5 Nd1 O13 152.72(10) 2_556 . ?
O10 Nd1 O13 70.88(10) . . ?
O1 Nd1 O6 74.30(9) . . ?
O9 Nd1 O6 132.20(8) 2 . ?
O5 Nd1 O6 78.76(9) 2_556 . ?
O10 Nd1 O6 141.10(9) . . ?
O13 Nd1 O6 78.49(10) . . ?
O1 Nd1 O12 77.24(10) . . ?
O9 Nd1 O12 80.27(9) 2 . ?
O5 Nd1 O12 69.62(9) 2_556 . ?
O10 Nd1 O12 67.51(8) . . ?
O13 Nd1 O12 137.65(10) . . ?
O6 Nd1 O12 133.25(8) . . ?
O1 Nd1 O8 138.54(10) . . ?
O9 Nd1 O8 67.91(9) 2 . ?
O5 Nd1 O8 82.19(9) 2_556 . ?
O10 Nd1 O8 125.66(9) . . ?
O13 Nd1 O8 74.71(11) . . ?
O6 Nd1 O8 65.12(8) . . ?
O12 Nd1 O8 138.44(10) . . ?
O1 P1 O3 113.1(2) . . ?
O1 P1 O2 112.0(2) . . ?
O3 P1 O2 110.9(3) . . ?
O1 P1 C1 105.60(18) . . ?
O3 P1 C1 108.9(2) . . ?
O2 P1 C1 105.9(2) . . ?
O5 P2 O6 117.66(15) . . ?
O5 P2 O7 107.01(16) . . ?
O6 P2 O7 109.93(15) . . ?
O5 P2 C5 106.99(17) . . ?
O6 P2 C5 106.56(15) . . ?
O7 P2 C5 108.37(17) . . ?
O9 P3 O10 117.54(15) . . ?
O9 P3 O11 107.15(16) . . ?
O10 P3 O11 109.67(17) . . ?
O9 P3 C9 107.17(17) . . ?
O10 P3 C9 107.72(15) . . ?
O11 P3 C9 107.13(17) . . ?
P1 O1 Nd1 169.6(2) . . ?
P2 O5 Nd1 150.29(17) . 2_556 ?
P2 O6 Nd1 128.36(14) . . ?
C5 O8 Nd1 124.6(2) . . ?
P3 O9 Nd1 145.58(17) . 2 ?
P3 O10 Nd1 128.04(15) . . ?
C9 O12 Nd1 125.5(2) . . ?
O4 C1 C2 110.4(3) . . ?
O4 C1 P1 108.6(3) . . ?
C2 C1 P1 113.4(3) . . ?
C3 C2 C4 119.4(4) . . ?
C3 C2 C1 118.5(4) . . ?
C4 C2 C1 122.0(4) . . ?
C2 C3 C4 120.9(4) . 2_466 ?
C3 C4 C2 119.7(4) 2_466 . ?
O8 C5 C6 112.7(3) . . ?
O8 C5 P2 106.8(2) . . ?
C6 C5 P2 113.0(3) . . ?
C8 C6 C7 118.7(3) . . ?
C8 C6 C5 122.1(3) . . ?
C7 C6 C5 119.1(3) . . ?
C6 C7 C8 120.2(4) . 2_656 ?
C6 C8 C7 121.0(4) . 2_656 ?
O12 C9 C10 112.1(3) . . ?
O12 C9 P3 106.7(2) . . ?
C10 C9 P3 112.8(3) . . ?
C11 C10 C12 119.7(3) . . ?
C11 C10 C9 120.6(3) . . ?
C12 C10 C9 119.6(3) . . ?
C10 C11 C12 120.2(4) . 2_455 ?
C10 C12 C11 120.1(4) . 2_455 ?

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 H1 O24 0.82 1.91 2.713(12) 166.4 1_455
O4 H2 O22 0.82 1.89 2.704(13) 170.4 2_566
O7 H3 O15 0.82 1.80 2.615(7) 170.7 .
O8 H4 O14 0.85 1.97 2.793(6) 163.1 .
O11 H5 O16 0.82 1.91 2.725(9) 170.7 .
O12 H6 O23 0.85 1.98 2.774(5) 155.5 .
O13 H16 O15 0.85 1.91 2.745(7) 163.7 .
O13 H17 O17 0.85 1.91 2.703(9) 155.4 .

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.551
_refine_diff_density_min         -1.809
_refine_diff_density_rms         0.125
