#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:01:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179521 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/18/4341873.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_4341873
loop_
_publ_author_name
'Waggoner, Nolan W.'
'Saccoccia, Beau'
'Ibarra, Ilich A.'
'Lynch, Vincent M.'
'Wood, Paul T.'
'Humphrey, Simon M.'
_publ_contact_author             'Dr. Simon M. Humphrey'
_publ_section_title
;
 Magnetism of Linear [Ln3](9+) Oxo-Bridged Clusters (Ln = Pr, Nd)
 Supported inside a [R3PR'](+) Phosphonium Coordination Material.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141203090646001
_journal_paper_doi               10.1021/ic5023642
_journal_year                    2014
_chemical_formula_moiety         'C88 H60 Nd3 O24 P4, 5(H2 O), 2(C3 H7 N O)'
_chemical_formula_sum            'C94 H84 N2 Nd3 O31 P4'
_chemical_formula_weight         2294.3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.157(3)
_cell_length_b                   14.157(3)
_cell_length_c                   104.37(3)
_cell_measurement_reflns_used    6390
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      1.2
_cell_volume                     18115(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       ω-scans
_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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       123
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            14852
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             6840
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         1.730
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3523
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1354P)²+97.0533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2229
_refine_ls_wR_factor_ref         0.2445
_reflns_number_gt                2322
_reflns_number_total             3523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5023642_si_002.cif
_cod_data_source_block           sh11027
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_cell_volume        18116(7)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               4341873
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
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 0.0000 0.0000 0.0000 0.0422(4) Uani 1 6 d S . .
Nd2 Nd 0.0000 0.0000 0.037470(6) 0.0416(3) Uani 1 3 d S . .
P1 P -0.3333 0.3333 0.03692(3) 0.0497(9) Uani 1 3 d S . .
P2 P 0.3333 0.6667 0.07146(3) 0.0420(8) Uani 1 3 d S . .
O1 O -0.1658(4) 0.0227(5) 0.00606(5) 0.0650(16) Uani 1 1 d . . .
O2 O -0.0339(4) 0.0965(4) 0.02023(4) 0.0463(12) Uani 1 1 d . . .
O3 O 0.0115(4) 0.1381(4) 0.05356(4) 0.0434(12) Uani 1 1 d . . .
O4 O 0.1500(4) 0.1919(4) 0.04013(5) 0.0525(13) Uani 1 1 d . . .
CP1 C -0.3333 0.3333 0.05404(13) 0.060(4) Uani 1 3 d S . .
HP1A H -0.2705 0.3606 0.0567 0.090 Uiso 1 1 calc R . .
C1 C -0.2741(6) 0.2556(6) 0.03108(8) 0.052(2) Uani 1 1 d . . .
C2 C -0.3221(9) 0.1832(12) 0.02120(13) 0.126(6) Uani 1 1 d . . .
H2 H -0.3887 0.1696 0.0179 0.152 Uiso 1 1 calc R . .
CP2 C 0.3333 0.6667 0.08854(12) 0.050(3) Uani 1 3 d S . .
HP2A H 0.2703 0.6331 0.0912 0.075 Uiso 1 1 calc R . .
C3 C -0.2694(9) 0.1301(12) 0.01621(12) 0.125(5) Uani 1 1 d . . .
H3 H -0.2993 0.0858 0.0090 0.150 Uiso 1 1 calc R . .
C4 C -0.1758(6) 0.1401(6) 0.02137(7) 0.0507(19) Uani 1 1 d . . .
C5 C -0.1351(10) 0.2082(9) 0.03125(11) 0.099(4) Uani 1 1 d . . .
H5 H -0.0703 0.2197 0.0349 0.119 Uiso 1 1 calc R . .
C6 C -0.1855(10) 0.2638(10) 0.03644(11) 0.104(4) Uani 1 1 d . . .
H6 H -0.1562 0.3068 0.0437 0.125 Uiso 1 1 calc R . .
C7 C -0.1231(6) 0.0829(6) 0.01563(7) 0.0493(19) Uani 1 1 d . . .
C8 C 0.2693(6) 0.5296(6) 0.06549(6) 0.0445(18) Uani 1 1 d . . .
C9 C 0.1653(6) 0.4520(6) 0.06979(7) 0.0517(19) Uani 1 1 d . . .
H9 H 0.1317 0.4700 0.0762 0.062 Uiso 1 1 calc R . .
C10 C 0.1137(6) 0.3512(6) 0.06464(6) 0.0474(19) Uani 1 1 d . . .
H10 H 0.0442 0.3008 0.0675 0.057 Uiso 1 1 calc R . .
C11 C 0.1621(6) 0.3214(7) 0.05522(7) 0.0483(19) Uani 1 1 d . . .
C12 C 0.2649(7) 0.3974(7) 0.05078(8) 0.065(2) Uani 1 1 d . . .
H12 H 0.2981 0.3784 0.0444 0.079 Uiso 1 1 calc R . .
C13 C 0.3181(6) 0.5015(6) 0.05588(8) 0.058(2) Uani 1 1 d . . .
H13 H 0.3867 0.5526 0.0529 0.070 Uiso 1 1 calc R . .
C14 C 0.1060(6) 0.2100(7) 0.04928(7) 0.0443(17) Uani 1 1 d . . .
O1W O 0.206(2) 0.827(2) 0.0175(3) 0.185(11) Uiso 0.50 1 d P . .
O2W O 0.6667 0.545(2) 0.0833 0.191(10) Uiso 0.67 2 d SP . .
O100 O 0.536(2) 0.456(2) 0.0606(3) 0.139(11) Uiso 0.33 1 d PD A -1
N100 N 0.379(3) 0.300(3) 0.0724(4) 0.24(2) Uiso 0.33 1 d PD A -1
C100 C 0.463(3) 0.404(3) 0.0702(4) 0.26(4) Uiso 0.33 1 d PD A -1
H10B H 0.4712 0.4512 0.0769 0.315 Uiso 0.33 1 calc PR A -1
C101 C 0.317(4) 0.277(3) 0.0841(5) 0.20(3) Uiso 0.33 1 d PD A -1
H10A H 0.3439 0.3421 0.0891 0.306 Uiso 0.33 1 calc PR A -1
H10C H 0.3234 0.2226 0.0889 0.306 Uiso 0.33 1 calc PR A -1
H10D H 0.2415 0.2495 0.0820 0.306 Uiso 0.33 1 calc PR A -1
C102 C 0.346(4) 0.209(3) 0.0641(4) 0.153(17) Uiso 0.33 1 d PD A -1
H10F H 0.3843 0.2329 0.0561 0.229 Uiso 0.33 1 calc PR A -1
H10E H 0.2688 0.1747 0.0626 0.229 Uiso 0.33 1 calc PR A -1
H10G H 0.3620 0.1569 0.0680 0.229 Uiso 0.33 1 calc PR A -1
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'
Nd Nd -0.1943 3.0179 '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'
N N 0.0061 0.0033 '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
O1 Nd1 O1 114.29(10) . 3
O1 Nd1 O1 65.71(10) . 21
O1 Nd1 O1 180.0(2) 3 21
O1 Nd1 O1 114.29(10) . 2
O1 Nd1 O1 114.29(10) 3 2
O1 Nd1 O1 65.71(10) 21 2
O1 Nd1 O1 65.71(10) . 20
O1 Nd1 O1 65.71(10) 3 20
O1 Nd1 O1 114.29(10) 21 20
O1 Nd1 O1 180.0(2) 2 20
O1 Nd1 O1 179.992(1) . 19
O1 Nd1 O1 65.71(10) 3 19
O1 Nd1 O1 114.29(10) 21 19
O1 Nd1 O1 65.71(10) 2 19
O1 Nd1 O1 114.29(10) 20 19
O1 Nd1 O2 68.35(16) . 21
O1 Nd1 O2 130.98(16) 3 21
O1 Nd1 O2 49.02(16) 21 21
O1 Nd1 O2 106.65(17) 2 21
O1 Nd1 O2 73.35(17) 20 21
O1 Nd1 O2 111.64(16) 19 21
O1 Nd1 O2 106.65(17) . 20
O1 Nd1 O2 68.36(16) 3 20
O1 Nd1 O2 111.64(16) 21 20
O1 Nd1 O2 130.98(16) 2 20
O1 Nd1 O2 49.02(16) 20 20
O1 Nd1 O2 73.35(17) 19 20
O2 Nd1 O2 64.68(16) 21 20
O1 Nd1 O2 73.35(17) . 2
O1 Nd1 O2 111.64(16) 3 2
O1 Nd1 O2 68.36(16) 21 2
O1 Nd1 O2 49.02(16) 2 2
O1 Nd1 O2 130.98(16) 20 2
O1 Nd1 O2 106.65(17) 19 2
O2 Nd1 O2 115.32(16) 21 2
O2 Nd1 O2 180.00(12) 20 2
O1 Nd1 O2 130.97(16) . 19
O1 Nd1 O2 106.65(17) 3 19
O1 Nd1 O2 73.35(17) 21 19
O1 Nd1 O2 68.36(16) 2 19
O1 Nd1 O2 111.64(16) 20 19
O1 Nd1 O2 49.02(16) 19 19
O2 Nd1 O2 64.68(16) 21 19
O2 Nd1 O2 64.68(16) 20 19
O2 Nd1 O2 115.32(16) 2 19
O1 Nd1 O2 111.65(16) . 3
O1 Nd1 O2 49.02(16) 3 3
O1 Nd1 O2 130.98(16) 21 3
O1 Nd1 O2 73.35(17) 2 3
O1 Nd1 O2 106.65(17) 20 3
O1 Nd1 O2 68.36(16) 19 3
O2 Nd1 O2 180.00(12) 21 3
O2 Nd1 O2 115.32(16) 20 3
O2 Nd1 O2 64.68(16) 2 3
O2 Nd1 O2 115.32(16) 19 3
O1 Nd1 O2 49.03(16) . .
O1 Nd1 O2 73.35(17) 3 .
O1 Nd1 O2 106.65(17) 21 .
O1 Nd1 O2 111.64(16) 2 .
O1 Nd1 O2 68.36(16) 20 .
O1 Nd1 O2 130.98(16) 19 .
O2 Nd1 O2 115.32(16) 21 .
O2 Nd1 O2 115.32(16) 20 .
O2 Nd1 O2 64.68(16) 2 .
O2 Nd1 O2 179.997(1) 19 .
O2 Nd1 O2 64.68(16) 3 .
O2 Nd2 O2 71.89(19) . 2
O2 Nd2 O2 71.89(19) . 3
O2 Nd2 O2 71.89(19) 2 3
O2 Nd2 O4 76.78(17) . .
O2 Nd2 O4 139.03(17) 2 .
O2 Nd2 O4 73.74(16) 3 .
O2 Nd2 O4 73.74(16) . 2
O2 Nd2 O4 76.79(17) 2 2
O2 Nd2 O4 139.03(17) 3 2
O4 Nd2 O4 118.77(4) . 2
O2 Nd2 O4 139.04(17) . 3
O2 Nd2 O4 73.74(16) 2 3
O2 Nd2 O4 76.78(17) 3 3
O4 Nd2 O4 118.77(4) . 3
O4 Nd2 O4 118.77(4) 2 3
O2 Nd2 O3 126.01(17) . 2
O2 Nd2 O3 90.66(16) 2 2
O2 Nd2 O3 150.49(17) 3 2
O4 Nd2 O3 129.56(15) . 2
O4 Nd2 O3 52.40(15) 2 2
O4 Nd2 O3 75.52(16) 3 2
O2 Nd2 O3 150.49(17) . 3
O2 Nd2 O3 126.01(17) 2 3
O2 Nd2 O3 90.65(16) 3 3
O4 Nd2 O3 75.52(16) . 3
O4 Nd2 O3 129.55(15) 2 3
O4 Nd2 O3 52.40(15) 3 3
O3 Nd2 O3 80.45(15) 2 3
O2 Nd2 O3 90.65(16) . .
O2 Nd2 O3 150.49(17) 2 .
O2 Nd2 O3 126.01(17) 3 .
O4 Nd2 O3 52.41(15) . .
O4 Nd2 O3 75.52(16) 2 .
O4 Nd2 O3 129.55(15) 3 .
O3 Nd2 O3 80.45(15) 2 .
O3 Nd2 O3 80.45(15) 3 .
O2 Nd2 C14 83.34(18) . .
O2 Nd2 C14 155.18(19) 2 .
O2 Nd2 C14 99.27(19) 3 .
O4 Nd2 C14 25.57(17) . .
O4 Nd2 C14 98.21(19) 2 .
O4 Nd2 C14 127.92(17) 3 .
O3 Nd2 C14 105.65(18) 2 .
O3 Nd2 C14 76.05(16) 3 .
O3 Nd2 C14 26.85(17) . .
O2 Nd2 C14 155.19(19) . 3
O2 Nd2 C14 99.28(19) 2 3
O2 Nd2 C14 83.35(18) 3 3
O4 Nd2 C14 98.21(19) . 3
O4 Nd2 C14 127.92(17) 2 3
O4 Nd2 C14 25.57(17) 3 3
O3 Nd2 C14 76.05(16) 2 3
O3 Nd2 C14 26.84(17) 3 3
O3 Nd2 C14 105.65(18) . 3
C14 Nd2 C14 102.71(17) . 3
O2 Nd2 C14 99.28(19) . 2
O2 Nd2 C14 83.35(18) 2 2
O2 Nd2 C14 155.18(19) 3 2
O4 Nd2 C14 127.92(17) . 2
O4 Nd2 C14 25.57(17) 2 2
O4 Nd2 C14 98.20(19) 3 2
O3 Nd2 C14 26.84(17) 2 2
O3 Nd2 C14 105.65(18) 3 2
O3 Nd2 C14 76.05(16) . 2
C14 Nd2 C14 102.71(17) . 2
C14 Nd2 C14 102.71(17) 3 2
CP1 P1 C1 109.9(3) . 3_455
CP1 P1 C1 109.9(3) . 2_565
C1 P1 C1 109.1(3) 3_455 2_565
CP1 P1 C1 109.9(3) . .
C1 P1 C1 109.1(3) 3_455 .
C1 P1 C1 109.1(3) 2_565 .
CP2 P2 C8 110.3(2) . 3_565
CP2 P2 C8 110.3(2) . .
C8 P2 C8 108.6(2) 3_565 .
CP2 P2 C8 110.3(2) . 2_665
C8 P2 C8 108.6(2) 3_565 2_665
C8 P2 C8 108.6(2) . 2_665
C7 O1 Nd1 96.8(5) . .
C7 O2 Nd2 130.5(5) . .
C7 O2 Nd1 92.4(4) . .
Nd2 O2 Nd1 99.18(17) . .
C14 O3 Nd2 91.2(4) . .
C14 O4 Nd2 94.0(5) . .
P1 CP1 HP1A 109.5 . .
C6 C1 C2 118.5(8) . .
C6 C1 P1 121.1(7) . .
C2 C1 P1 120.4(6) . .
C1 C2 C3 119.0(9) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
P2 CP2 HP2A 109.5 . .
C4 C3 C2 123.1(9) . .
C4 C3 H3 118.4 . .
C2 C3 H3 118.4 . .
C5 C4 C3 115.1(8) . .
C5 C4 C7 124.0(8) . .
C3 C4 C7 120.8(7) . .
C4 C5 C6 123.2(9) . .
C4 C5 H5 118.4 . .
C6 C5 H5 118.4 . .
C1 C6 C5 120.7(8) . .
C1 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
O1 C7 O2 120.5(7) . .
O1 C7 C4 119.5(7) . .
O2 C7 C4 119.9(7) . .
O1 C7 Nd1 58.8(4) . .
O2 C7 Nd1 62.7(4) . .
C4 C7 Nd1 169.0(5) . .
C13 C8 C9 119.1(7) . .
C13 C8 P2 120.5(6) . .
C9 C8 P2 120.2(5) . .
C10 C9 C8 120.2(7) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C9 C10 C11 121.3(7) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C10 C11 C12 119.3(8) . .
C10 C11 C14 122.3(7) . .
C12 C11 C14 118.4(6) . .
C13 C12 C11 120.0(7) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C8 120.1(7) . .
C12 C13 H13 120.0 . .
C8 C13 H13 120.0 . .
O4 C14 O3 122.4(7) . .
O4 C14 C11 118.8(7) . .
O3 C14 C11 118.8(6) . .
O4 C14 Nd2 60.5(4) . .
O3 C14 Nd2 62.0(4) . .
C11 C14 Nd2 178.8(5) . .
C100 N100 C102 126.0(18) . .
C100 N100 C101 119.0(17) . .
C102 N100 C101 115.0(16) . .
O100 C100 N100 136(3) . .
O100 C100 H10B 112.0 . .
N100 C100 H10B 112.0 . .
N100 C101 H10A 109.5 . .
N100 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
N100 C101 H10D 109.5 . .
H10A C101 H10D 109.5 . .
H10C C101 H10D 109.5 . .
N100 C102 H10F 109.5 . .
N100 C102 H10E 109.5 . .
H10F C102 H10E 109.5 . .
N100 C102 H10G 109.5 . .
H10F C102 H10G 109.5 . .
H10E C102 H10G 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O1 2.602(5) .
Nd1 O1 2.602(5) 3
Nd1 O1 2.602(5) 21
Nd1 O1 2.602(5) 2
Nd1 O1 2.602(5) 20
Nd1 O1 2.602(5) 19
Nd1 O2 2.685(5) 21
Nd1 O2 2.685(5) 20
Nd1 O2 2.685(5) 2
Nd1 O2 2.685(5) 19
Nd1 O2 2.685(5) 3
Nd1 O2 2.685(5) .
Nd2 O2 2.447(5) .
Nd2 O2 2.447(5) 2
Nd2 O2 2.447(5) 3
Nd2 O4 2.489(5) .
Nd2 O4 2.489(5) 2
Nd2 O4 2.489(5) 3
Nd2 O3 2.520(4) 2
Nd2 O3 2.520(4) 3
Nd2 O3 2.520(4) .
Nd2 C14 2.854(8) .
Nd2 C14 2.854(8) 3
Nd2 C14 2.854(8) 2
P1 CP1 1.787(14) .
P1 C1 1.790(8) 3_455
P1 C1 1.790(8) 2_565
P1 C1 1.790(8) .
P2 CP2 1.782(13) .
P2 C8 1.794(8) 3_565
P2 C8 1.794(8) .
P2 C8 1.794(8) 2_665
O1 C7 1.255(9) .
O2 C7 1.273(9) .
O3 C14 1.289(8) .
O4 C14 1.235(8) .
CP1 HP1A 0.8200 .
C1 C6 1.325(12) .
C1 C2 1.371(12) .
C2 C3 1.398(13) .
C2 H2 0.9300 .
CP2 HP2A 0.8200 .
C3 C4 1.371(12) .
C3 H3 0.9300 .
C4 C5 1.331(12) .
C4 C7 1.474(11) .
C5 C6 1.408(13) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C8 C13 1.385(10) .
C8 C9 1.399(10) .
C9 C10 1.347(10) .
C9 H9 0.9300 .
C10 C11 1.379(9) .
C10 H10 0.9300 .
C11 C12 1.387(10) .
C11 C14 1.500(11) .
C12 C13 1.382(10) .
C12 H12 0.9300 .
C13 H13 0.9300 .
O100 C100 1.36(3) .
N100 C100 1.38(3) .
N100 C102 1.42(3) .
N100 C101 1.44(2) .
C100 H10B 0.9300 .
C101 H10A 0.9600 .
C101 H10C 0.9600 .
C101 H10D 0.9600 .
C102 H10F 0.9600 .
C102 H10E 0.9600 .
C102 H10G 0.9600 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.017 0.489 0.000 568 133 ' '
2 -0.008 -0.007 0.167 563 133 ' '
3 0.000 0.000 0.250 22 4 ' '
4 0.116 0.861 0.334 563 133 ' '
5 -0.137 0.416 0.500 568 133 ' '
6 -0.008 -0.001 0.667 563 133 ' '
7 0.000 1.000 0.750 22 4 ' '
8 0.105 0.235 0.833 563 133 ' '
9 0.333 0.666 0.417 20 4 ' '
10 0.333 0.667 0.917 21 4 ' '
11 0.666 0.333 0.083 20 4 ' '
12 0.667 0.333 0.583 21 4 ' '
