#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:55:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178924 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/53/4115351.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4115351
loop_
_publ_author_name
'Helen L. Ngo'
'Wenbin Lin'
_publ_section_title
;
 Chiral Crown Ether Pillared Lamellar Lanthanide Phosphonates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14298
_journal_page_last               14299
_journal_paper_doi               10.1021/ja027892i
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C98 H143 Cl3 Nd2 O50 P6'
_chemical_formula_weight         2701.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.8880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   32.758(3)
_cell_length_b                   10.7326(9)
_cell_length_c                   20.0076(16)
_cell_measurement_temperature    293(2)
_cell_volume                     5972.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_sigmaI/netI    0.1429
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25543
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.096
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             2784
_refine_diff_density_max         1.307
_refine_diff_density_min         -1.804
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         10428
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1581
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          1.197
_refine_ls_shift/su_mean         0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1388P)²+15.2928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2081
_refine_ls_wR_factor_ref         0.2525
_reflns_number_gt                6024
_reflns_number_total             10428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja027892i-4_s2.cif
_cod_data_source_block           1a
_cod_original_cell_volume        5972.7(8)
_cod_database_code               4115351
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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
Nd1 Nd 0.0000 0.16564(9) 0.0000 0.0294(3) Uani 1 2 d S
Nd2 Nd 0.0000 -0.33492(11) 0.0000 0.0436(4) Uani 1 2 d S
P1 P 0.05639(10) -0.0840(6) -0.05786(19) 0.0312(7) Uani 1 1 d .
P2 P 0.40583(11) -0.0864(6) -0.0616(2) 0.0366(8) Uani 1 1 d .
P3 P -0.08580(18) -0.0313(6) -0.3180(3) 0.0679(16) Uani 1 1 d .
O1 O 0.0436(3) -0.0773(14) -0.1462(5) 0.043(2) Uani 1 1 d .
O2 O 0.0360 -0.2005 -0.0460 0.053 Uani 1 1 d .
O3 O 0.0400(3) 0.0342(10) -0.0396(6) 0.039(3) Uani 1 1 d .
O4 O 0.4323 -0.2085 -0.0452 0.045 Uani 1 1 d .
O5 O 0.3607(4) -0.0984(15) -0.1502(6) 0.056(3) Uani 1 1 d .
O6 O 0.4335(5) 0.0288(10) -0.0526(8) 0.062(4) Uani 1 1 d .
O7 O 0.3410(5) -0.2672(18) 0.1915(11) 0.1046(18) Uani 1 1 d D
O8 O 0.3551(6) -0.4943(17) 0.2833(11) 0.1046(18) Uani 1 1 d D
O9 O 0.3068(6) -0.4001(17) 0.3545(11) 0.1046(18) Uani 1 1 d D
O10 O 0.2682(6) -0.1505(16) 0.3626(10) 0.1046(18) Uani 1 1 d D
O11 O 0.2676(6) 0.1058(17) 0.3171(11) 0.1046(18) Uani 1 1 d D
O12 O 0.2876(6) 0.0801(18) 0.1977(10) 0.1046(18) Uani 1 1 d D
O13 O -0.0676(5) -0.2339(15) -0.1258(11) 0.080(6) Uani 1 1 d D
O14 O -0.0643(5) 0.0520(12) -0.1235(7) 0.045(3) Uani 1 1 d .
O15 O -0.0082(6) -0.4484(12) -0.1200(10) 0.064(5) Uani 1 1 d .
O16 O -0.0113(5) 0.2817(13) -0.1231(8) 0.052(4) Uani 1 1 d D
O17 O -0.0910(9) 0.1086(17) -0.3499(11) 0.133(8) Uani 1 1 d .
O18 O -0.0500(4) -0.0391(14) -0.2324(7) 0.078(5) Uani 1 1 d .
O19 O -0.1361(4) -0.070(2) -0.3417(8) 0.115(7) Uani 1 1 d .
O20 O -0.0474(6) -0.4633(19) -0.6183(9) 0.130(4) Uani 1 1 d D
O21 O -0.0153(6) -0.6694(19) -0.6727(10) 0.130(4) Uani 1 1 d D
O22 O 0.0437(6) -0.751(2) -0.4878(11) 0.130(4) Uani 1 1 d D
O23 O -0.277(3) -0.205(7) -0.579(4) 0.25(3) Uiso 0.50 1 d P
Cl2 Cl -0.209(2) -0.015(6) -0.481(3) 0.23(2) Uiso 0.25 1 d P
C1 C 0.2735(5) -0.1408(13) 0.1194(9) 0.036(4) Uani 1 1 d .
C2 C 0.2943 -0.2535 0.1566 0.059 Uani 1 1 d D
C3 C 0.2640(5) -0.3482(17) 0.1583(9) 0.043(4) Uani 1 1 d .
H3A H 0.2773 -0.4232 0.1840 0.052 Uiso 1 1 calc R
C4 C 0.2146(5) -0.3282(17) 0.1217(8) 0.043(3) Uani 1 1 d .
H4A H 0.1955 -0.3905 0.1236 0.051 Uiso 1 1 calc R
C5 C 0.1928(5) -0.2157(12) 0.0817(9) 0.030(3) Uani 1 1 d .
C6 C 0.1418(5) -0.2014(13) 0.0407(9) 0.031(3) Uani 1 1 d .
H6A H 0.1226 -0.2640 0.0420 0.037 Uiso 1 1 calc R
C7 C 0.1212(4) -0.091(3) -0.0014(8) 0.034(4) Uani 1 1 d .
C8 C 0.1500(6) -0.0064(14) -0.0067(9) 0.031(4) Uani 1 1 d .
H8A H 0.1354 0.0628 -0.0386 0.037 Uiso 1 1 calc R
C9 C 0.1969(6) -0.0149(14) 0.0300(9) 0.035(4) Uani 1 1 d .
H9A H 0.2147 0.0496 0.0265 0.041 Uiso 1 1 calc R
C10 C 0.2207(5) -0.1233(11) 0.0754(9) 0.027(3) Uani 1 1 d .
C11 C 0.3046(5) -0.0395(12) 0.1163(8) 0.028(3) Uani 1 1 d .
C12 C 0.3120(9) 0.0738(15) 0.1665(12) 0.062(6) Uani 1 1 d D
C13 C 0.3426(6) 0.161(2) 0.1633(9) 0.054(5) Uani 1 1 d .
H13A H 0.3463 0.2363 0.1892 0.065 Uiso 1 1 calc R
C14 C 0.3677(5) 0.1492(13) 0.1267(9) 0.036(4) Uani 1 1 d .
H14A H 0.3889 0.2113 0.1315 0.043 Uiso 1 1 calc R
C15 C 0.3611(5) 0.0408(13) 0.0813(8) 0.029(3) Uani 1 1 d .
C16 C 0.3862(5) 0.0245(14) 0.0399(9) 0.035(4) Uani 1 1 d .
H16A H 0.4086 0.0832 0.0452 0.042 Uiso 1 1 calc R
C17 C 0.3770(5) -0.074(3) -0.0054(9) 0.038(4) Uani 1 1 d .
C18 C 0.3430(6) -0.1666(13) -0.0166(10) 0.032(4) Uani 1 1 d .
H18A H 0.3362 -0.2326 -0.0511 0.038 Uiso 1 1 calc R
C19 C 0.3202(5) -0.1567(13) 0.0247(9) 0.032(4) Uani 1 1 d .
H19A H 0.2992 -0.2188 0.0203 0.039 Uiso 1 1 calc R
C20 C 0.3287(5) -0.0528(10) 0.0737(9) 0.030(4) Uani 1 1 d .
C21 C 0.3582(9) -0.378(2) 0.1917(14) 0.1046(18) Uani 1 1 d D
H21A H 0.3795 -0.3675 0.1720 0.125 Uiso 1 1 calc R
H21B H 0.3315 -0.4287 0.1537 0.125 Uiso 1 1 calc R
C22 C 0.3856(8) -0.453(3) 0.2680(14) 0.1046(18) Uani 1 1 d D
H22A H 0.4026 -0.5214 0.2617 0.125 Uiso 1 1 calc R
H22B H 0.4089 -0.4003 0.3106 0.125 Uiso 1 1 calc R
C23 C 0.3719(8) -0.510(3) 0.3575(13) 0.1046(18) Uani 1 1 d D
H23A H 0.3970 -0.4490 0.3868 0.125 Uiso 1 1 calc R
H23B H 0.3866 -0.5919 0.3726 0.125 Uiso 1 1 calc R
C24 C 0.3342(8) -0.499(2) 0.3828(16) 0.1046(18) Uani 1 1 d D
H24A H 0.3140 -0.5730 0.3652 0.125 Uiso 1 1 calc R
H24B H 0.3512 -0.4971 0.4398 0.125 Uiso 1 1 calc R
C25 C 0.3337(8) -0.3030(18) 0.3832(16) 0.1046(18) Uani 1 1 d D
H25A H 0.3580 -0.3029 0.3695 0.125 Uiso 1 1 calc R
H25B H 0.3497 -0.3028 0.4402 0.125 Uiso 1 1 calc R
C26 C 0.3016(8) -0.189(2) 0.3488(16) 0.1046(18) Uani 1 1 d D
H26A H 0.3233 -0.1194 0.3620 0.125 Uiso 1 1 calc R
H26B H 0.2852 -0.1992 0.2922 0.125 Uiso 1 1 calc R
C27 C 0.2307(7) -0.071(2) 0.3172(13) 0.1046(18) Uani 1 1 d D
H27A H 0.2030 -0.0969 0.3194 0.125 Uiso 1 1 calc R
H27B H 0.2221 -0.0778 0.2629 0.125 Uiso 1 1 calc R
C28 C 0.2414(9) 0.065(2) 0.3421(16) 0.1046(18) Uani 1 1 d D
H28A H 0.2117 0.1120 0.3193 0.125 Uiso 1 1 calc R
H28B H 0.2582 0.0716 0.3989 0.125 Uiso 1 1 calc R
C29 C 0.2459(8) 0.168(3) 0.2512(13) 0.1046(18) Uani 1 1 d D
H29A H 0.2368 0.2496 0.2600 0.125 Uiso 1 1 calc R
H29B H 0.2168 0.1244 0.2130 0.125 Uiso 1 1 calc R
C30 C 0.2787(8) 0.182(2) 0.2196(15) 0.1046(18) Uani 1 1 d D
H30A H 0.2639 0.2390 0.1753 0.125 Uiso 1 1 calc R
H30B H 0.3088 0.2187 0.2602 0.125 Uiso 1 1 calc R
C31 C -0.1097(9) -0.278(3) -0.1890(15) 0.129(12) Uani 1 1 d D
H31A H -0.1262 -0.2110 -0.2255 0.194 Uiso 1 1 calc R
H31B H -0.1296 -0.3105 -0.1712 0.194 Uiso 1 1 calc R
H31C H -0.1027 -0.3426 -0.2145 0.194 Uiso 1 1 calc R
C32 C -0.1153(6) 0.0587(18) -0.1541(11) 0.055(5) Uani 1 1 d .
H32A H -0.1324 0.0092 -0.2010 0.082 Uiso 1 1 calc R
H32B H -0.1258 0.1438 -0.1662 0.082 Uiso 1 1 calc R
H32C H -0.1216 0.0277 -0.1154 0.082 Uiso 1 1 calc R
C33 C -0.0137(8) -0.404(2) -0.1959(15) 0.084(7) Uani 1 1 d .
H33A H -0.0160 -0.4750 -0.2271 0.127 Uiso 1 1 calc R
H33B H 0.0138 -0.3552 -0.1844 0.127 Uiso 1 1 calc R
H33C H -0.0422 -0.3546 -0.2244 0.127 Uiso 1 1 calc R
C34 C 0.0161(7) 0.2621(16) -0.1573(12) 0.056(5) Uani 1 1 d D
H34A H 0.0049 0.3162 -0.2018 0.083 Uiso 1 1 calc R
H34B H 0.0129 0.1770 -0.1741 0.083 Uiso 1 1 calc R
H34C H 0.0493 0.2797 -0.1193 0.083 Uiso 1 1 calc R
C35 C -0.1056(3) -0.4035(11) -0.5887(6) 0.065(6) Uani 1 1 d G
H35A H -0.1279 -0.4519 -0.6309 0.078 Uiso 1 1 calc R
C36 C -0.0586(4) -0.3952(11) -0.5710(6) 0.054(5) Uani 1 1 d GD
C37 C -0.0253(3) -0.3229(11) -0.5079(6) 0.048(4) Uani 1 1 d GD
C38 C -0.0390(3) -0.2588(10) -0.4625(5) 0.038(4) Uani 1 1 d G
C43 C -0.0861(4) -0.2672(11) -0.4802(6) 0.049(4) Uani 1 1 d G
C44 C -0.1194(3) -0.3395(13) -0.5433(7) 0.065(5) Uani 1 1 d G
H44A H -0.1508 -0.3450 -0.5551 0.078 Uiso 1 1 calc R
C39 C -0.0057(6) -0.1820(16) -0.3984(10) 0.052(5) Uani 1 1 d .
H39A H 0.0258 -0.1763 -0.3862 0.062 Uiso 1 1 calc R
C40 C -0.0188(6) -0.1189(19) -0.3561(10) 0.064(7) Uani 1 1 d .
H40A H 0.0038 -0.0699 -0.3145 0.077 Uiso 1 1 calc R
C41 C -0.0675(6) -0.1242(18) -0.3729(10) 0.064(7) Uani 1 1 d .
C42 C -0.0994(6) -0.2033(18) -0.4332(10) 0.057(5) Uani 1 1 d .
H42A H -0.1302 -0.2142 -0.4426 0.068 Uiso 1 1 calc R
C45 C -0.0751(8) -0.540(3) -0.6721(14) 0.130(4) Uani 1 1 d D
H45A H -0.1038 -0.4969 -0.7118 0.155 Uiso 1 1 calc R
H45B H -0.0850 -0.6044 -0.6493 0.155 Uiso 1 1 calc R
C46 C -0.0519(8) -0.599(3) -0.7098(13) 0.130(4) Uani 1 1 d D
H46A H -0.0765 -0.6480 -0.7535 0.155 Uiso 1 1 calc R
H46B H -0.0431 -0.5328 -0.7325 0.155 Uiso 1 1 calc R
C47 C 0.0261(7) -0.641(2) -0.6158(13) 0.130(4) Uani 1 1 d D
H47A H 0.0236 -0.5584 -0.5991 0.155 Uiso 1 1 calc R
H47B H 0.0465 -0.6344 -0.6373 0.155 Uiso 1 1 calc R
C48 C 0.0551(9) -0.723(3) -0.5380(13) 0.130(4) Uani 1 1 d D
H48A H 0.0606 -0.8020 -0.5553 0.155 Uiso 1 1 calc R
H48B H 0.0863 -0.6832 -0.5076 0.155 Uiso 1 1 calc R
C49 C 0.0162(8) -0.851(3) -0.5174(14) 0.130(4) Uani 1 1 d D
H49A H 0.0357 -0.9256 -0.5022 0.155 Uiso 1 1 calc R
H49B H -0.0030 -0.8461 -0.5744 0.155 Uiso 1 1 calc R
Cl1 Cl -0.1110(3) -0.6734(8) -0.2706(4) 0.110(2) Uani 1 1 d .
O25 O -0.391(6) 0.029(14) -0.631(9) 0.23(6) Uiso 0.25 1 d P
O24 O -0.356(9) 0.12(2) -0.654(14) 0.34(13) Uiso 0.25 1 d P
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Nd1 O3 105.5(5) 2 .
O3 Nd1 O4 83.8(2) 2 3_455
O3 Nd1 O4 144.0(3) . 3_455
O3 Nd1 O4 144.0(3) 2 4
O3 Nd1 O4 83.8(2) . 4
O4 Nd1 O4 109.18(4) 3_455 4
O3 Nd1 O14 73.5(4) 2 .
O3 Nd1 O14 72.9(4) . .
O4 Nd1 O14 76.9(3) 3_455 .
O4 Nd1 O14 141.3(3) 4 .
O3 Nd1 O14 72.9(4) 2 2
O3 Nd1 O14 73.5(4) . 2
O4 Nd1 O14 141.3(3) 3_455 2
O4 Nd1 O14 76.9(3) 4 2
O14 Nd1 O14 123.0(6) . 2
O3 Nd1 O16 78.0(4) 2 2
O3 Nd1 O16 141.8(4) . 2
O4 Nd1 O16 73.8(3) 3_455 2
O4 Nd1 O16 74.1(3) 4 2
O14 Nd1 O16 140.8(4) . 2
O14 Nd1 O16 71.4(4) 2 2
O3 Nd1 O16 141.8(4) 2 .
O3 Nd1 O16 78.0(4) . .
O4 Nd1 O16 74.1(3) 3_455 .
O4 Nd1 O16 73.8(3) 4 .
O14 Nd1 O16 71.4(4) . .
O14 Nd1 O16 140.8(4) 2 .
O16 Nd1 O16 122.9(6) 2 .
O2 Nd2 O2 103.83(5) . 2
O2 Nd2 O6 138.2(3) . 3_445
O2 Nd2 O6 91.1(3) 2 3_445
O2 Nd2 O6 91.1(3) . 4_545
O2 Nd2 O6 138.2(3) 2 4_545
O6 Nd2 O6 103.4(6) 3_445 4_545
O2 Nd2 O13 76.8(4) . 2
O2 Nd2 O13 72.9(4) 2 2
O6 Nd2 O13 144.9(5) 3_445 2
O6 Nd2 O13 73.0(5) 4_545 2
O2 Nd2 O13 72.9(4) . .
O2 Nd2 O13 76.8(4) 2 .
O6 Nd2 O13 73.0(5) 3_445 .
O6 Nd2 O13 144.9(5) 4_545 .
O13 Nd2 O13 129.8(8) 2 .
O2 Nd2 O15 75.6(3) . .
O2 Nd2 O15 146.4(4) 2 .
O6 Nd2 O15 71.0(4) 3_445 .
O6 Nd2 O15 74.9(5) 4_545 .
O13 Nd2 O15 136.7(5) 2 .
O13 Nd2 O15 70.9(6) . .
O2 Nd2 O15 146.4(4) . 2
O2 Nd2 O15 75.6(3) 2 2
O6 Nd2 O15 74.9(5) 3_445 2
O6 Nd2 O15 71.0(4) 4_545 2
O13 Nd2 O15 70.9(6) 2 2
O13 Nd2 O15 136.7(5) . 2
O15 Nd2 O15 123.6(6) . 2
O2 P1 O3 115.0(4) . .
O2 P1 O1 109.7(6) . .
O3 P1 O1 108.4(7) . .
O2 P1 C7 109.9(9) . .
O3 P1 C7 109.8(10) . .
O1 P1 C7 103.3(5) . .
O6 P2 O4 116.9(5) . .
O6 P2 O5 110.3(8) . .
O4 P2 O5 105.0(6) . .
O6 P2 C17 110.3(11) . .
O4 P2 C17 110.9(9) . .
O5 P2 C17 102.3(6) . .
O18 P3 O19 114.4(9) . .
O18 P3 O17 111.4(10) . .
O19 P3 O17 105.1(13) . .
O18 P3 C41 111.0(8) . .
O19 P3 C41 108.4(9) . .
O17 P3 C41 105.9(10) . .
P1 O2 Nd2 159.93(16) . .
P1 O3 Nd1 159.2(6) . .
P2 O4 Nd1 155.14(16) . 3_545
P2 O6 Nd2 158.4(9) . 3
C2 O7 C21 118.9(19) . .
C22 O8 C23 114(2) . .
C25 O9 C24 108.2(19) . .
C26 O10 C27 127.3(18) . .
C28 O11 C29 117(2) . .
C12 O12 C30 122.9(19) . .
C31 O13 Nd2 133.5(16) . .
C32 O14 Nd1 124.2(11) . .
C33 O15 Nd2 133.5(11) . .
C34 O16 Nd1 125.6(11) . .
C45 O20 C36 126.1(19) . .
C47 O21 C46 128(2) . .
C48 O22 C49 104.5(19) . .
C2 C1 C10 120.9(11) . .
C2 C1 C11 119.7(11) . .
C10 C1 C11 119.0(12) . .
O7 C2 C1 119.0(10) . .
O7 C2 C3 122.3(11) . .
C1 C2 C3 118.6(9) . .
C4 C3 C2 120.2(15) . .
C3 C4 C5 121.8(15) . .
C10 C5 C4 119.8(13) . .
C10 C5 C6 119.6(13) . .
C4 C5 C6 120.3(12) . .
C7 C6 C5 118.7(13) . .
C8 C7 C6 118.8(12) . .
C8 C7 P1 123.9(16) . .
C6 C7 P1 116.5(16) . .
C9 C8 C7 124.6(15) . .
C8 C9 C10 119.8(14) . .
C5 C10 C9 118.2(12) . .
C5 C10 C1 118.1(12) . .
C9 C10 C1 123.7(12) . .
C20 C11 C1 123.0(12) . .
C20 C11 C12 121.8(12) . .
C1 C11 C12 115.1(13) . .
O12 C12 C13 130.6(17) . .
O12 C12 C11 117.1(18) . .
C13 C12 C11 112.0(13) . .
C14 C13 C12 127.6(16) . .
C13 C14 C15 119.3(14) . .
C20 C15 C14 120.2(12) . .
C20 C15 C16 118.2(13) . .
C14 C15 C16 121.5(12) . .
C17 C16 C15 119.7(13) . .
C16 C17 C18 123.1(14) . .
C16 C17 P2 118.6(16) . .
C18 C17 P2 118.2(17) . .
C19 C18 C17 118.5(14) . .
C18 C19 C20 120.5(14) . .
C19 C20 C15 119.8(14) . .
C19 C20 C11 121.3(12) . .
C15 C20 C11 118.8(11) . .
O7 C21 C22 120(2) . .
O8 C22 C21 108(2) . .
O8 C23 C24 116(2) . .
O9 C24 C23 113(2) . .
O9 C25 C26 108(2) . .
O10 C26 C25 127(2) . .
O10 C27 C28 114(2) . .
O11 C28 C27 107(2) . .
O11 C29 C30 110(2) . .
O12 C30 C29 114(2) . .
C36 C35 C44 120.0 . .
C37 C36 C35 120.0 . .
C37 C36 O20 123.4(9) . .
C35 C36 O20 116.6(9) . .
C36 C37 C38 120.0 . .
C36 C37 C37 115.9(10) . 2_554
C38 C37 C37 124.1(11) . 2_554
C43 C38 C37 120.0 . .
C43 C38 C39 119.0(10) . .
C37 C38 C39 121.0(10) . .
C44 C43 C38 120.0 . .
C44 C43 C42 120.5(10) . .
C38 C43 C42 119.5(10) . .
C43 C44 C35 120.0 . .
C40 C39 C38 121.3(16) . .
C39 C40 C41 121.4(16) . .
C42 C41 C40 117.1(15) . .
C42 C41 P3 121.8(13) . .
C40 C41 P3 121.1(12) . .
C41 C42 C43 121.4(15) . .
O20 C45 C46 112(2) . .
O21 C46 C45 123(2) . .
O21 C47 C48 124(2) . .
O22 C48 C47 129(3) . .
O22 C49 C49 105.4(16) . 2_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O3 2.330(10) 2
Nd1 O3 2.330(10) .
Nd1 O4 2.3320(6) 3_455
Nd1 O4 2.3320(6) 4
Nd1 O14 2.555(11) .
Nd1 O14 2.555(11) 2
Nd1 O16 2.607(14) 2
Nd1 O16 2.607(14) .
Nd2 O2 2.3388(7) .
Nd2 O2 2.3388(7) 2
Nd2 O6 2.360(12) 3_445
Nd2 O6 2.360(12) 4_545
Nd2 O13 2.555(16) 2
Nd2 O13 2.555(16) .
Nd2 O15 2.576(14) .
Nd2 O15 2.576(14) 2
P1 O2 1.494(5) .
P1 O3 1.497(11) .
P1 O1 1.589(9) .
P1 C7 1.805(12) .
P2 O6 1.486(12) .
P2 O4 1.509(6) .
P2 O5 1.605(11) .
P2 C17 1.817(15) .
P3 O18 1.481(13) .
P3 O19 1.510(14) .
P3 O17 1.605(19) .
P3 C41 1.804(17) .
O4 Nd1 2.3320(6) 3_545
O6 Nd2 2.360(12) 3
O7 C2 1.312(13) .
O7 C21 1.314(17) .
O8 C22 1.270(17) .
O8 C23 1.295(16) .
O9 C25 1.287(17) .
O9 C24 1.314(17) .
O10 C26 1.329(16) .
O10 C27 1.373(16) .
O11 C28 1.279(17) .
O11 C29 1.303(16) .
O12 C12 1.248(15) .
O12 C30 1.268(17) .
O13 C31 1.371(18) .
O14 C32 1.45(2) .
O15 C33 1.51(3) .
O16 C34 1.400(15) .
O20 C45 1.278(17) .
O20 C36 1.390(13) .
O21 C47 1.263(16) .
O21 C46 1.269(17) .
O22 C48 1.279(18) .
O22 C49 1.320(18) .
C1 C2 1.394(14) .
C1 C10 1.482(19) .
C1 C11 1.513(18) .
C2 C3 1.433(16) .
C3 C4 1.40(2) .
C4 C5 1.42(2) .
C5 C10 1.398(18) .
C5 C6 1.429(19) .
C6 C7 1.40(3) .
C7 C8 1.35(3) .
C8 C9 1.31(2) .
C9 C10 1.428(18) .
C11 C20 1.44(2) .
C11 C12 1.51(2) .
C12 C13 1.40(3) .
C13 C14 1.37(2) .
C14 C15 1.421(19) .
C15 C20 1.411(17) .
C15 C16 1.453(19) .
C16 C17 1.32(3) .
C17 C18 1.42(3) .
C18 C19 1.38(2) .
C19 C20 1.412(18) .
C21 C22 1.528(18) .
C23 C24 1.565(18) .
C25 C26 1.517(17) .
C27 C28 1.517(18) .
C29 C30 1.517(18) .
C35 C36 1.3900 .
C35 C44 1.3900 .
C36 C37 1.3900 .
C37 C38 1.3900 .
C37 C37 1.513(15) 2_554
C38 C43 1.3900 .
C38 C39 1.427(19) .
C43 C44 1.3900 .
C43 C42 1.41(2) .
C39 C40 1.32(2) .
C40 C41 1.45(2) .
C41 C42 1.39(2) .
C45 C46 1.47(3) .
C47 C48 1.589(19) .
C49 C49 1.55(2) 2_554
