#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/14/2231405.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2231405
loop_
_publ_author_name
'Atria, Ana María'
'Astete, Alan'
'Garland, Maria Teresa'
'Baggio, Ricardo'
_publ_section_title
;
 Di-μ-but-2-enoato-bis[diaquabis(but-2-enoato)neodymium(III)]
 2,6-diaminopurine disolvate
;
_journal_coeditor_code           BT5580
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1191
_journal_page_last               m1192
_journal_paper_doi               10.1107/S1600536811028558
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Nd2 (C4 H5 O2)6 (H2 O)4], 2C5 H6 N6'
_chemical_formula_moiety         'C24 H38 Nd2 O16, 2(C5 H6 N6)'
_chemical_formula_sum            'C34 H50 N12 Nd2 O16'
_chemical_formula_weight         1171.34
_chemical_name_systematic
;
Di-μ-but-2-enoato-bis[diaquabis(but-2-enoato)neodymium(III)]
2,6-diaminopurine disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.230(9)
_cell_angle_beta                 107.522(11)
_cell_angle_gamma                106.591(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6441(2)
_cell_length_b                   11.1173(3)
_cell_length_c                   13.3944(3)
_cell_measurement_reflns_used    4220
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      1.86
_cell_volume                     1119.49(15)
_computing_cell_refinement       'SAINT-NT (Bruker, 2002)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL-NT (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0114
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9674
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.374
_exptl_absorpt_correction_T_max  .72
_exptl_absorpt_correction_T_min  .57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.846
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0304P)²+1.1713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                4663
_reflns_number_total             4941
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5580.cif
_cod_data_source_block           I
_cod_original_cell_volume        1119.51(15)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C34 H50  N12 Nd2 O16'
_cod_database_code               2231405
_cod_database_fobs_code          2231405
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Nd Nd1 0.260333(17) 0.113788(13) 0.062493(11) 0.02382(5) Uani d . 1 1
O O11 0.1168(3) 0.2601(2) 0.11102(18) 0.0352(4) Uani d . 1 1
O O21 0.2709(3) 0.3212(2) 0.01582(17) 0.0359(5) Uani d . 1 1
C C11 0.1849(4) 0.3454(3) 0.0708(2) 0.0305(6) Uani d . 1 1
C C21 0.1654(4) 0.4734(3) 0.0913(3) 0.0398(7) Uani d . 1 1
H H21 0.2010 0.5305 0.0514 0.048 Uiso calc R 1 1
C C31 0.1017(5) 0.5111(4) 0.1615(3) 0.0495(9) Uani d . 1 1
H H31 0.0616 0.4502 0.1974 0.059 Uiso calc R 1 1
C C41 0.0853(6) 0.6405(4) 0.1915(4) 0.0722(13) Uani d . 1 1
H H41A 0.1315 0.6946 0.1499 0.108 Uiso calc R 1 1
H H41B 0.1513 0.6850 0.2705 0.108 Uiso calc R 1 1
H H41C -0.0379 0.6278 0.1741 0.108 Uiso calc R 1 1
O O12 0.5504(3) 0.1008(2) 0.16470(18) 0.0385(5) Uani d . 1 1
O O22 0.5282(3) 0.2922(2) 0.19938(18) 0.0376(5) Uani d . 1 1
C C12 0.6183(4) 0.2221(3) 0.2132(2) 0.0326(6) Uani d . 1 1
C C22 0.8009(5) 0.2872(5) 0.2872(3) 0.0562(10) Uani d . 1 1
H H22 0.8379 0.3779 0.3263 0.067 Uiso calc R 1 1
C C32 0.9095(6) 0.2381(5) 0.3037(4) 0.0692(12) Uani d . 1 1
H H32 0.8756 0.1472 0.2663 0.083 Uiso calc R 1 1
C C42 1.0982(6) 0.3138(8) 0.3813(5) 0.116(3) Uani d . 1 1
H H42A 1.1107 0.4015 0.4223 0.174 Uiso calc R 1 1
H H42B 1.1731 0.3228 0.3388 0.174 Uiso calc R 1 1
H H42C 1.1328 0.2659 0.4330 0.174 Uiso calc R 1 1
O O13 0.2514(3) 0.0698(2) 0.23400(17) 0.0367(5) Uani d . 1 1
O O23 0.0035(2) -0.02354(19) 0.09761(15) 0.0305(4) Uani d . 1 1
C C13 0.0973(3) -0.0041(3) 0.1969(2) 0.0271(5) Uani d . 1 1
C C23 0.0184(4) -0.0740(3) 0.2616(2) 0.0352(6) Uani d . 1 1
H H23 -0.1026 -0.1264 0.2294 0.042 Uiso calc R 1 1
C C33 0.1062(4) -0.0674(3) 0.3606(3) 0.0392(7) Uani d . 1 1
H H33 0.2243 -0.0081 0.3937 0.047 Uiso calc R 1 1
C C43 0.0379(5) -0.1449(4) 0.4274(3) 0.0576(10) Uani d . 1 1
H H43A -0.0858 -0.1991 0.3856 0.086 Uiso calc R 1 1
H H43B 0.0512 -0.0845 0.4960 0.086 Uiso calc R 1 1
H H43C 0.1034 -0.2020 0.4444 0.086 Uiso calc R 1 1
O O1W 0.2282(3) -0.1192(2) -0.00386(19) 0.0403(5) Uani d . 1 1
H H1WA 0.1293 -0.1771 -0.0462 0.048 Uiso d R 1 1
H H1WB 0.3099 -0.1466 -0.0023 0.048 Uiso d R 1 1
O O2W 0.4103(3) 0.1137(2) -0.06425(18) 0.0369(5) Uani d . 1 1
H H2WA 0.4049 0.0384 -0.0961 0.044 Uiso d R 1 1
H H2WB 0.4146 0.1621 -0.1056 0.044 Uiso d R 1 1
N N1 0.5071(3) 0.8157(2) 0.4590(2) 0.0354(5) Uani d . 1 1
C C2 0.5012(4) 0.6968(3) 0.4716(2) 0.0352(6) Uani d . 1 1
N N2 0.4739(4) 0.6752(3) 0.5609(2) 0.0506(7) Uani d . 1 1
H H2A 0.4928 0.6065 0.5776 0.061 Uiso d R 1 1
H H2B 0.5222 0.7482 0.6167 0.061 Uiso d R 1 1
N N3 0.5160(3) 0.5994(2) 0.4061(2) 0.0338(5) Uani d . 1 1
C C4 0.5414(4) 0.6308(3) 0.3204(2) 0.0300(6) Uani d . 1 1
C C5 0.5486(4) 0.7467(3) 0.2965(2) 0.0304(6) Uani d . 1 1
C C6 0.5307(4) 0.8426(3) 0.3711(2) 0.0319(6) Uani d . 1 1
N N6 0.5395(4) 0.9612(3) 0.3599(2) 0.0425(6) Uani d . 1 1
H H6A 0.5220 1.0164 0.4081 0.051 Uiso d R 1 1
H H6B 0.5347 0.9734 0.2962 0.051 Uiso d R 1 1
N N7 0.5774(3) 0.7426(2) 0.2006(2) 0.0359(5) Uani d . 1 1
C C8 0.5872(4) 0.6272(3) 0.1702(3) 0.0373(7) Uani d . 1 1
H H8 0.6058 0.5959 0.1052 0.045 Uiso calc R 1 1
N N9 0.5685(3) 0.5568(2) 0.2398(2) 0.0345(5) Uani d . 1 1
H H9 0.5731 0.4778 0.2338 0.041 Uiso calc R 1 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'
N N 0.0061 0.0033 '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'
Nd Nd -0.1943 3.0179 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O23 Nd1 O11 2 . 80.44(7)
O23 Nd1 O2W 2 . 86.10(7)
O11 Nd1 O2W . . 128.71(7)
O23 Nd1 O13 2 . 118.74(6)
O11 Nd1 O13 . . 81.64(7)
O2W Nd1 O13 . . 145.49(7)
O23 Nd1 O22 2 . 154.36(7)
O11 Nd1 O22 . . 84.47(7)
O2W Nd1 O22 . . 87.34(8)
O13 Nd1 O22 . . 78.97(7)
O23 Nd1 O1W 2 . 77.04(7)
O11 Nd1 O1W . . 145.13(7)
O2W Nd1 O1W . . 75.96(7)
O13 Nd1 O1W . . 86.25(8)
O22 Nd1 O1W . . 125.07(7)
O23 Nd1 O21 2 . 82.11(7)
O11 Nd1 O21 . . 52.48(7)
O2W Nd1 O21 . . 76.82(7)
O13 Nd1 O21 . . 126.93(7)
O22 Nd1 O21 . . 72.27(7)
O1W Nd1 O21 . . 146.56(8)
O23 Nd1 O12 2 . 147.82(7)
O11 Nd1 O12 . . 131.72(7)
O2W Nd1 O12 . . 74.11(7)
O13 Nd1 O12 . . 72.59(7)
O22 Nd1 O12 . . 51.36(7)
O1W Nd1 O12 . . 73.72(7)
O21 Nd1 O12 . . 116.47(7)
O23 Nd1 O23 2 . 67.74(7)
O11 Nd1 O23 . . 73.71(7)
O2W Nd1 O23 . . 143.16(7)
O13 Nd1 O23 . . 51.01(6)
O22 Nd1 O23 . . 127.16(7)
O1W Nd1 O23 . . 73.26(7)
O21 Nd1 O23 . . 121.93(6)
O12 Nd1 O23 . . 115.04(7)
C11 O11 Nd1 . . 94.84(16)
C11 O21 Nd1 . . 92.12(17)
O21 C11 O11 . . 119.9(3)
O21 C11 C21 . . 119.9(3)
O11 C11 C21 . . 120.1(3)
C31 C21 C11 . . 122.2(3)
C31 C21 H21 . . 118.9
C11 C21 H21 . . 118.9
C21 C31 C41 . . 125.9(4)
C21 C31 H31 . . 117.0
C41 C31 H31 . . 117.0
C31 C41 H41A . . 109.5
C31 C41 H41B . . 109.5
H41A C41 H41B . . 109.5
C31 C41 H41C . . 109.5
H41A C41 H41C . . 109.5
H41B C41 H41C . . 109.5
C12 O12 Nd1 . . 92.73(17)
C12 O22 Nd1 . . 95.96(17)
O22 C12 O12 . . 119.8(3)
O22 C12 C22 . . 117.6(3)
O12 C12 C22 . . 122.6(3)
C32 C22 C12 . . 126.7(5)
C32 C22 H22 . . 116.6
C12 C22 H22 . . 116.6
C22 C32 C42 . . 123.4(6)
C22 C32 H32 . . 118.3
C42 C32 H32 . . 118.3
C32 C42 H42A . . 109.5
C32 C42 H42B . . 109.5
H42A C42 H42B . . 109.5
C32 C42 H42C . . 109.5
H42A C42 H42C . . 109.5
H42B C42 H42C . . 109.5
C13 O13 Nd1 . . 97.38(17)
C13 O23 Nd1 . 2 155.29(18)
C13 O23 Nd1 . . 92.44(16)
Nd1 O23 Nd1 2 . 112.26(7)
O13 C13 O23 . . 119.0(3)
O13 C13 C23 . . 122.6(3)
O23 C13 C23 . . 118.4(2)
C33 C23 C13 . . 122.7(3)
C33 C23 H23 . . 118.6
C13 C23 H23 . . 118.6
C23 C33 C43 . . 125.5(3)
C23 C33 H33 . . 117.3
C43 C33 H33 . . 117.3
C33 C43 H43A . . 109.5
C33 C43 H43B . . 109.5
H43A C43 H43B . . 109.5
C33 C43 H43C . . 109.5
H43A C43 H43C . . 109.5
H43B C43 H43C . . 109.5
Nd1 O1W H1WA . . 120.1
Nd1 O1W H1WB . . 125.9
H1WA O1W H1WB . . 112.2
Nd1 O2W H2WA . . 114.2
Nd1 O2W H2WB . . 125.8
H2WA O2W H2WB . . 110.5
C6 N1 C2 . . 118.7(3)
N3 C2 N2 . . 116.3(3)
N3 C2 N1 . . 128.0(3)
N2 C2 N1 . . 115.7(3)
C2 N2 H2A . . 116.1
C2 N2 H2B . . 111.5
H2A N2 H2B . . 114.5
C2 N3 C4 . . 111.3(3)
N3 C4 N9 . . 127.0(3)
N3 C4 C5 . . 127.0(3)
N9 C4 C5 . . 105.9(3)
N7 C5 C4 . . 109.9(3)
N7 C5 C6 . . 133.2(3)
C4 C5 C6 . . 116.8(3)
N1 C6 N6 . . 118.6(3)
N1 C6 C5 . . 118.1(3)
N6 C6 C5 . . 123.3(3)
C6 N6 H6A . . 119.2
C6 N6 H6B . . 118.3
H6A N6 H6B . . 120.5
C8 N7 C5 . . 104.0(2)
N7 C8 N9 . . 113.4(3)
N7 C8 H8 . . 123.3
N9 C8 H8 . . 123.3
C8 N9 C4 . . 106.7(3)
C8 N9 H9 . . 126.7
C4 N9 H9 . . 126.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Nd1 O23 2 2.3912(18)
Nd1 O11 . 2.415(2)
Nd1 O2W . 2.426(2)
Nd1 O13 . 2.459(2)
Nd1 O22 . 2.462(2)
Nd1 O1W . 2.474(2)
Nd1 O21 . 2.489(2)
Nd1 O12 . 2.530(2)
Nd1 O23 . 2.5402(19)
O11 C11 . 1.268(4)
O21 C11 . 1.238(3)
C11 C21 . 1.463(4)
C21 C31 . 1.286(5)
C21 H21 . 0.9500
C31 C41 . 1.475(5)
C31 H31 . 0.9500
C41 H41A . 0.9800
C41 H41B . 0.9800
C41 H41C . 0.9800
O12 C12 . 1.250(4)
O22 C12 . 1.250(4)
C12 C22 . 1.457(4)
C22 C32 . 1.202(6)
C22 H22 . 0.9500
C32 C42 . 1.518(6)
C32 H32 . 0.9500
C42 H42A . 0.9800
C42 H42B . 0.9800
C42 H42C . 0.9800
O13 C13 . 1.231(3)
O23 C13 . 1.269(3)
O23 Nd1 2 2.3912(18)
C13 C23 . 1.461(4)
C23 C33 . 1.290(4)
C23 H23 . 0.9500
C33 C43 . 1.489(5)
C33 H33 . 0.9500
C43 H43A . 0.9800
C43 H43B . 0.9800
C43 H43C . 0.9800
O1W H1WA . 0.8474
O1W H1WB . 0.8415
O2W H2WA . 0.8435
O2W H2WB . 0.8453
N1 C6 . 1.328(4)
N1 C2 . 1.353(4)
C2 N3 . 1.317(4)
C2 N2 . 1.339(4)
N2 H2A . 0.8800
N2 H2B . 0.8800
N3 C4 . 1.323(4)
C4 N9 . 1.346(4)
C4 C5 . 1.376(4)
C5 N7 . 1.374(4)
C5 C6 . 1.390(4)
C6 N6 . 1.339(4)
N6 H6A . 0.8800
N6 H6B . 0.8800
N7 C8 . 1.303(4)
C8 N9 . 1.346(4)
C8 H8 . 0.9500
N9 H9 . 0.8800
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N9 H9 O22 . 0.88 1.92 2.784(3) 166.9
N6 H6B O12 1_565 0.88 2.48 3.301(4) 156.3
N6 H6A N1 2_676 0.88 2.44 3.319(4) 175.2
N2 H2A N3 2_666 0.88 2.32 3.190(4) 168.0
N2 H2B O13 2_666 0.88 2.39 3.228(4) 158.3
O1W H1WB O2W 2_655 0.84 2.20 2.959(3) 149.6
O1W H1WA O11 2 0.85 1.89 2.699(3) 158.4
O2W H2WB N7 2_665 0.85 1.81 2.656(3) 176.5
O2W H2WA O12 2_655 0.84 1.84 2.665(3) 164.9
C8 H8 O21 2_665 0.95 2.38 3.168(4) 139.8
C23 H23 N7 1_445 0.95 2.60 3.521(4) 163.4
C33 H33 N1 2_666 0.95 2.57 3.465(4) 156.4
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O23 Nd1 O11 C11 2 . -91.82(17)
O2W Nd1 O11 C11 . . -14.7(2)
O13 Nd1 O11 C11 . . 147.00(17)
O22 Nd1 O11 C11 . . 67.38(17)
O1W Nd1 O11 C11 . . -142.05(17)
O21 Nd1 O11 C11 . . -4.47(15)
O12 Nd1 O11 C11 . . 89.43(18)
O23 Nd1 O11 C11 . . -161.28(18)
O23 Nd1 O21 C11 2 . 88.54(17)
O11 Nd1 O21 C11 . . 4.57(16)
O2W Nd1 O21 C11 . . 176.36(18)
O13 Nd1 O21 C11 . . -31.7(2)
O22 Nd1 O21 C11 . . -92.21(17)
O1W Nd1 O21 C11 . . 140.16(17)
O12 Nd1 O21 C11 . . -119.15(17)
O23 Nd1 O21 C11 . . 31.01(19)
Nd1 O21 C11 O11 . . -8.0(3)
Nd1 O21 C11 C21 . . 170.7(2)
Nd1 O11 C11 O21 . . 8.2(3)
Nd1 O11 C11 C21 . . -170.4(2)
O21 C11 C21 C31 . . -168.8(3)
O11 C11 C21 C31 . . 9.8(5)
C11 C21 C31 C41 . . 176.8(3)
O23 Nd1 O12 C12 2 . 151.90(16)
O11 Nd1 O12 C12 . . -30.4(2)
O2W Nd1 O12 C12 . . 97.70(18)
O13 Nd1 O12 C12 . . -91.49(18)
O22 Nd1 O12 C12 . . -1.83(16)
O1W Nd1 O12 C12 . . 177.35(19)
O21 Nd1 O12 C12 . . 31.69(19)
O23 Nd1 O12 C12 . . -120.53(17)
O23 Nd1 O22 C12 2 . -145.16(18)
O11 Nd1 O22 C12 . . 160.82(18)
O2W Nd1 O22 C12 . . -69.88(18)
O13 Nd1 O22 C12 . . 78.28(18)
O1W Nd1 O22 C12 . . 0.9(2)
O21 Nd1 O22 C12 . . -146.88(19)
O12 Nd1 O22 C12 . . 1.84(16)
O23 Nd1 O22 C12 . . 96.09(18)
Nd1 O22 C12 O12 . . -3.4(3)
Nd1 O22 C12 C22 . . 176.9(3)
Nd1 O12 C12 O22 . . 3.3(3)
Nd1 O12 C12 C22 . . -177.1(3)
O22 C12 C22 C32 . . -173.8(4)
O12 C12 C22 C32 . . 6.5(6)
C12 C22 C32 C42 . . 179.2(4)
O23 Nd1 O13 C13 2 . 3.9(2)
O11 Nd1 O13 C13 . . 78.10(18)
O2W Nd1 O13 C13 . . -127.48(18)
O22 Nd1 O13 C13 . . 164.05(19)
O1W Nd1 O13 C13 . . -69.12(18)
O21 Nd1 O13 C13 . . 106.38(18)
O12 Nd1 O13 C13 . . -143.22(19)
O23 Nd1 O13 C13 . . 2.32(16)
O23 Nd1 O23 C13 2 . 179.2(2)
O11 Nd1 O23 C13 . . -94.62(16)
O2W Nd1 O23 C13 . . 131.21(16)
O13 Nd1 O23 C13 . . -2.24(15)
O22 Nd1 O23 C13 . . -24.95(18)
O1W Nd1 O23 C13 . . 96.72(16)
O21 Nd1 O23 C13 . . -116.22(16)
O12 Nd1 O23 C13 . . 34.34(17)
O23 Nd1 O23 Nd1 2 2 0.0
O11 Nd1 O23 Nd1 . 2 86.13(9)
O2W Nd1 O23 Nd1 . 2 -48.03(14)
O13 Nd1 O23 Nd1 . 2 178.52(13)
O22 Nd1 O23 Nd1 . 2 155.80(7)
O1W Nd1 O23 Nd1 . 2 -82.53(9)
O21 Nd1 O23 Nd1 . 2 64.54(10)
O12 Nd1 O23 Nd1 . 2 -144.91(8)
Nd1 O13 C13 O23 . . -4.1(3)
Nd1 O13 C13 C23 . . 174.0(2)
Nd1 O23 C13 O13 2 . -177.7(3)
Nd1 O23 C13 O13 . . 4.0(3)
Nd1 O23 C13 C23 2 . 4.1(6)
Nd1 O23 C13 C23 . . -174.3(2)
O13 C13 C23 C33 . . -2.9(5)
O23 C13 C23 C33 . . 175.2(3)
C13 C23 C33 C43 . . -174.3(3)
C6 N1 C2 N3 . . -0.1(5)
C6 N1 C2 N2 . . -178.9(3)
N2 C2 N3 C4 . . 179.6(3)
N1 C2 N3 C4 . . 0.8(5)
C2 N3 C4 N9 . . 177.3(3)
C2 N3 C4 C5 . . -1.5(4)
N3 C4 C5 N7 . . 179.9(3)
N9 C4 C5 N7 . . 0.9(3)
N3 C4 C5 C6 . . 1.4(4)
N9 C4 C5 C6 . . -177.6(3)
C2 N1 C6 N6 . . -178.8(3)
C2 N1 C6 C5 . . -0.2(4)
N7 C5 C6 N1 . . -178.5(3)
C4 C5 C6 N1 . . -0.4(4)
N7 C5 C6 N6 . . 0.1(5)
C4 C5 C6 N6 . . 178.2(3)
C4 C5 N7 C8 . . -0.2(3)
C6 C5 N7 C8 . . 178.0(3)
C5 N7 C8 N9 . . -0.6(4)
N7 C8 N9 C4 . . 1.1(4)
N3 C4 N9 C8 . . 179.8(3)
C5 C4 N9 C8 . . -1.2(3)
