#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/93/2209309.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_2209309
loop_
_publ_author_name
'Qin He'
'Jun-Feng Zi'
'Fu-Juan Zhang'
_publ_section_title
;
 Poly[diaqua-μ₆-succinato-di-μ₅-succinatodineodymium(III)]
;
_journal_coeditor_code           SJ2053
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1266
_journal_page_last               m1267
_journal_paper_doi               10.1107/S1600536806016278
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Nd2 (C4 H4 O4)3 (H2 O)2]'
_chemical_formula_moiety         'C12 H16 Nd2 O14'
_chemical_formula_sum            'C12 H16 Nd2 O14'
_chemical_formula_weight         672.73
_chemical_name_systematic
;
Poly[diaqua-μ₆-succinato-di-μ₅-succinato-dineodymium(III)]
;
_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   'difmap (O-H) and geom (others)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.987(4)
_cell_angle_beta                 97.015(4)
_cell_angle_gamma                103.514(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8430(10)
_cell_length_b                   8.1110(10)
_cell_length_c                   14.218(3)
_cell_measurement_reflns_used    126
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      3.3
_cell_volume                     862.2(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0092
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5015
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.031
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.528
_refine_ls_extinction_coef       0.0087(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0144
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0189P)²+0.6339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0372
_reflns_number_gt                3226
_reflns_number_total             3521
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2053.cif
_cod_data_source_block           I
_cod_database_code               2209309
_cod_database_fobs_code          2209309
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
Nd Nd1 0.629614(15) 0.569797(15) 0.789888(8) 0.01379(5) Uani d . 1
Nd Nd2 1.090618(15) 0.488763(15) 0.703383(8) 0.01356(5) Uani d . 1
O O1 0.8441(2) 0.6547(2) 0.68319(12) 0.0202(4) Uani d . 1
O O2 1.0579(2) 0.7117(2) 0.59868(12) 0.0228(4) Uani d . 1
C C1 0.9120(3) 0.7330(3) 0.61893(16) 0.0161(5) Uani d . 1
C C2 0.8224(3) 0.8533(3) 0.57211(17) 0.0202(5) Uani d . 1
H H2A 0.8919 0.8997 0.5250 0.024 Uiso calc R 1
H H2B 0.8222 0.9485 0.6205 0.024 Uiso calc R 1
C C3 0.6320(3) 0.7728(3) 0.52265(16) 0.0187(5) Uani d . 1
H H3A 0.5655 0.7141 0.5673 0.022 Uiso calc R 1
H H3B 0.5776 0.8633 0.5061 0.022 Uiso calc R 1
C C4 0.6188(3) 0.6465(3) 0.43261(16) 0.0164(5) Uani d . 1
O O3 0.7496(2) 0.5860(2) 0.42278(12) 0.0254(4) Uani d . 1
O O4 0.4762(2) 0.6082(2) 0.37366(12) 0.0230(4) Uani d . 1
O O5 1.1454(2) 0.6623(2) 0.86359(12) 0.0277(4) Uani d . 1
O O6 0.8961(2) 0.7234(2) 0.89717(13) 0.0280(4) Uani d . 1
C C5 1.0590(3) 0.7395(3) 0.91493(16) 0.0168(5) Uani d . 1
C C6 1.1584(3) 0.8606(3) 1.00510(16) 0.0164(5) Uani d . 1
H H6A 1.1402 0.9742 1.0018 0.020 Uiso calc R 1
H H6B 1.2845 0.8691 1.0088 0.020 Uiso calc R 1
C C7 1.0953(3) 0.7984(3) 1.09536(16) 0.0186(5) Uani d . 1
H H7A 1.1074 0.8973 1.1437 0.022 Uiso calc R 1
H H7B 0.9703 0.7394 1.0801 0.022 Uiso calc R 1
C C8 1.1950(3) 0.6801(3) 1.13650(16) 0.0169(5) Uani d . 1
O O7 1.1610(2) 0.6293(2) 1.21575(11) 0.0194(3) Uani d . 1
O O8 1.3121(3) 0.6321(3) 1.09621(14) 0.0324(5) Uani d . 1
O O9 0.3810(2) 0.7009(2) 0.72856(12) 0.0200(4) Uani d . 1
O O10 0.6416(2) 0.8776(2) 0.77715(15) 0.0231(5) Uani d . 1
C C9 0.4833(3) 0.8524(3) 0.74158(16) 0.0185(5) Uani d . 1
C C10 0.4117(3) 0.9994(3) 0.71278(18) 0.0230(5) Uani d . 1
H H10A 0.3266 0.9598 0.6542 0.028 Uiso calc R 1
H H10B 0.5080 1.0895 0.7005 0.028 Uiso calc R 1
C C11 0.3219(4) 1.0704(3) 0.79255(19) 0.0261(6) Uani d . 1
H H11A 0.2271 0.9797 0.8057 0.031 Uiso calc R 1
H H11B 0.4076 1.1119 0.8508 0.031 Uiso calc R 1
C C12 0.2474(3) 1.2148(3) 0.76312(17) 0.0204(5) Uani d . 1
O O11 0.1028(2) 1.1826(2) 0.70984(15) 0.0317(4) Uani d . 1
O O12 0.3344(2) 1.3719(2) 0.79327(12) 0.0209(4) Uani d . 1
O O13 0.5039(3) 0.6721(3) 0.93370(14) 0.0373(5) Uani d . 1
O O14 0.8451(2) 0.3148(2) 0.57946(12) 0.0251(4) Uani d . 1
H H13A 0.3967 0.6612 0.9195 0.050 Uiso d . 1
H H13B 0.5208 0.6459 0.9872 0.050 Uiso d . 1
H H14A 0.8658 0.3022 0.5242 0.050 Uiso d . 1
H H14B 0.7479 0.3327 0.5851 0.050 Uiso d . 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'
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
O6 Nd1 O1 . . 76.10(6)
O6 Nd1 O12 . 1_545 139.86(6)
O1 Nd1 O12 . 1_545 142.11(6)
O6 Nd1 O10 . . 76.80(6)
O1 Nd1 O10 . . 73.98(6)
O12 Nd1 O10 1_545 . 118.09(6)
O6 Nd1 O13 . . 78.82(6)
O1 Nd1 O13 . . 144.43(6)
O12 Nd1 O13 1_545 . 70.38(6)
O10 Nd1 O13 . . 76.04(7)
O6 Nd1 O8 . 2_767 74.54(7)
O1 Nd1 O8 . 2_767 118.55(6)
O12 Nd1 O8 1_545 2_767 74.18(6)
O10 Nd1 O8 . 2_767 144.10(7)
O13 Nd1 O8 . 2_767 77.57(7)
O6 Nd1 O4 . 2_666 141.91(6)
O1 Nd1 O4 . 2_666 70.07(6)
O12 Nd1 O4 1_545 2_666 72.07(6)
O10 Nd1 O4 . 2_666 109.09(7)
O13 Nd1 O4 . 2_666 139.23(6)
O8 Nd1 O4 2_767 2_666 106.80(7)
O6 Nd1 O9 . . 125.01(6)
O1 Nd1 O9 . . 101.55(6)
O12 Nd1 O9 1_545 . 69.79(6)
O10 Nd1 O9 . . 51.14(5)
O13 Nd1 O9 . . 73.16(6)
O8 Nd1 O9 2_767 . 139.33(6)
O4 Nd1 O9 2_666 . 79.52(6)
O6 Nd1 O7 . 2_767 74.60(6)
O1 Nd1 O7 . 2_767 69.63(6)
O12 Nd1 O7 1_545 2_767 103.65(6)
O10 Nd1 O7 . 2_767 137.91(6)
O13 Nd1 O7 . 2_767 126.51(6)
O8 Nd1 O7 2_767 2_767 51.03(5)
O4 Nd1 O7 2_666 2_767 77.60(6)
O9 Nd1 O7 . 2_767 157.10(5)
O6 Nd1 C9 . . 100.77(7)
O1 Nd1 C9 . . 86.90(6)
O3 Nd2 O5 2_766 . 139.91(6)
O3 Nd2 O7 2_766 2_767 142.19(6)
O5 Nd2 O7 . 2_767 73.46(6)
O3 Nd2 O9 2_766 1_655 72.04(6)
O5 Nd2 O9 . 1_655 69.73(6)
O7 Nd2 O9 2_767 1_655 143.02(6)
O3 Nd2 O14 2_766 . 78.82(6)
O5 Nd2 O14 . . 141.14(6)
O7 Nd2 O14 2_767 . 71.99(6)
O9 Nd2 O14 1_655 . 143.70(6)
O3 Nd2 O2 2_766 . 79.14(6)
O5 Nd2 O2 . . 100.71(7)
O7 Nd2 O2 2_767 . 117.97(5)
O9 Nd2 O2 1_655 . 73.23(6)
O14 Nd2 O2 . . 80.54(6)
O3 Nd2 O11 2_766 1_645 73.97(7)
O5 Nd2 O11 . 1_645 112.64(7)
O7 Nd2 O11 2_767 1_645 75.67(6)
O9 Nd2 O11 1_655 1_645 115.52(6)
O14 Nd2 O11 . 1_645 75.12(6)
O2 Nd2 O11 . 1_645 146.57(6)
O3 Nd2 O12 2_766 1_645 77.62(6)
O5 Nd2 O12 . 1_645 78.16(6)
O7 Nd2 O12 2_767 1_645 99.78(6)
O9 Nd2 O12 1_655 1_645 69.42(6)
O14 Nd2 O12 . 1_645 124.88(6)
O2 Nd2 O12 . 1_645 140.50(5)
O11 Nd2 O12 1_645 1_645 50.66(6)
O3 Nd2 O1 2_766 . 123.87(6)
O5 Nd2 O1 . . 79.78(6)
O7 Nd2 O1 2_767 . 68.40(5)
O9 Nd2 O1 1_655 . 107.75(6)
O14 Nd2 O1 . . 71.42(6)
O2 Nd2 O1 . . 50.20(5)
O11 Nd2 O1 1_645 . 136.68(6)
O12 Nd2 O1 1_645 . 157.24(5)
Nd1 O1 Nd2 . . 109.61(6)
C1 O2 Nd2 . . 98.00(14)
O2 C1 O1 . . 118.5(2)
O2 C1 C2 . . 121.3(2)
O1 C1 C2 . . 120.1(2)
O2 C1 Nd2 . . 57.17(12)
O1 C1 Nd2 . . 61.47(12)
C2 C1 Nd2 . . 177.62(16)
C1 C2 C3 . . 114.9(2)
C1 C2 H2A . . 108.6
C3 C2 H2A . . 108.6
C1 C2 H2B . . 108.6
C3 C2 H2B . . 108.6
H2A C2 H2B . . 107.5
C4 C3 C2 . . 113.4(2)
C4 C3 H3A . . 108.9
C2 C3 H3A . . 108.9
C4 C3 H3B . . 108.9
C2 C3 H3B . . 108.9
H3A C3 H3B . . 107.7
O3 C4 O4 . . 124.7(2)
O3 C4 C3 . . 117.4(2)
O4 C4 C3 . . 117.9(2)
O6 C5 O5 . . 124.5(2)
O6 C5 C6 . . 116.9(2)
O5 C5 C6 . . 118.6(2)
C5 C6 C7 . . 111.42(19)
C5 C6 H6A . . 109.3
C7 C6 H6A . . 109.3
C5 C6 H6B . . 109.3
C7 C6 H6B . . 109.3
H6A C6 H6B . . 108.0
C8 C7 C6 . . 113.88(19)
C8 C7 H7A . . 108.8
C6 C7 H7A . . 108.8
C8 C7 H7B . . 108.8
C6 C7 H7B . . 108.8
H7A C7 H7B . . 107.7
O8 C8 O7 . . 119.3(2)
O8 C8 C7 . . 121.6(2)
O7 C8 C7 . . 119.1(2)
Nd2 O7 Nd1 2_767 2_767 110.39(6)
C8 O8 Nd1 . 2_767 96.12(14)
C9 O9 Nd2 . 1_455 154.61(15)
C9 O9 Nd1 . . 93.14(14)
Nd2 O9 Nd1 1_455 . 110.89(6)
O10 C9 O9 . . 119.8(2)
O10 C9 C10 . . 120.3(2)
O9 C9 C10 . . 119.9(2)
O10 C9 Nd1 . . 58.97(13)
O9 C9 Nd1 . . 60.83(12)
C10 C9 Nd1 . . 177.48(16)
C9 C10 C11 . . 110.2(2)
C9 C10 H10A . . 109.6
C11 C10 H10A . . 109.6
C9 C10 H10B . . 109.6
C11 C10 H10B . . 109.6
H10A C10 H10B . . 108.1
C12 C11 C10 . . 110.2(2)
C12 C11 H11A . . 109.6
C10 C11 H11A . . 109.6
C12 C11 H11B . . 109.6
C10 C11 H11B . . 109.6
H11A C11 H11B . . 108.1
O11 C12 O12 . . 120.1(2)
O11 C12 C11 . . 120.0(2)
O12 C12 C11 . . 120.0(2)
O11 C12 Nd2 . 1_465 58.23(13)
O12 C12 Nd2 . 1_465 61.82(12)
C11 C12 Nd2 . 1_465 178.14(19)
C12 O11 Nd2 . 1_465 97.10(15)
C12 O12 Nd1 . 1_565 139.93(15)
C12 O12 Nd2 . 1_465 92.19(14)
Nd1 O12 Nd2 1_565 1_465 108.29(6)
Nd1 O13 H13A . . 110.3
Nd1 O13 H13B . . 126.0
H13A O13 H13B . . 107.4
Nd2 O14 H14A . . 116.9
Nd2 O14 H14B . . 114.4
H14A O14 H14B . . 115.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nd1 O1 . 2.4375(16) yes
Nd1 O4 2_666 2.5163(17) yes
Nd1 O6 . 2.4059(17) yes
Nd1 O7 2_767 2.5591(17) yes
Nd1 O8 2_767 2.5158(18) yes
Nd1 O9 . 2.5441(17) yes
Nd1 O10 . 2.5063(19) yes
Nd1 O12 1_545 2.4994(17) yes
Nd1 O13 . 2.5108(19) yes
Nd2 O1 . 2.6091(17) yes
Nd2 O2 . 2.5161(18) yes
Nd2 O3 2_766 2.4078(17) yes
Nd2 O5 . 2.4602(17) yes
Nd2 O7 2_767 2.4645(17) yes
Nd2 O9 1_655 2.4691(17) yes
Nd2 O11 1_645 2.5200(19) yes
Nd2 O12 1_645 2.5948(17) yes
Nd2 O14 . 2.4699(18) yes
O1 C1 . 1.274(3) ?
O2 C1 . 1.258(3) ?
C1 C2 . 1.502(3) ?
C2 C3 . 1.525(3) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.516(3) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 O3 . 1.251(3) ?
C4 O4 . 1.263(3) ?
O5 C5 . 1.262(3) ?
O6 C5 . 1.245(3) ?
C5 C6 . 1.519(3) ?
C6 C7 . 1.531(3) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 C8 . 1.499(3) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 O8 . 1.251(3) ?
C8 O7 . 1.283(3) ?
O9 C9 . 1.279(3) ?
O10 C9 . 1.242(3) ?
C9 C10 . 1.510(3) ?
C10 C11 . 1.530(4) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.506(3) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 O11 . 1.237(3) ?
C12 O12 . 1.290(3) ?
O13 H13A . 0.820 ?
O13 H13B . 0.820 ?
O14 H14A . 0.820 ?
O14 H14B . 0.820 ?
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
_geom_hbond_publ_flag
O13 H13A O5 1_455 0.82 2.04 2.845(3) 169 yes
O13 H13B O8 1_455 0.82 2.38 2.917(5) 124 yes
O14 H14A O2 2_766 0.82 1.91 2.731(4) 173 yes
O14 H14B O4 2_666 0.82 2.06 2.868(4) 169 yes
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
Nd1 O12 C12 O11 1_565 . -121.6(3)
Nd2 O12 C12 O11 1_465 . 0.7(2)
Nd1 O12 C12 C11 1_565 . 58.3(4)
Nd2 O12 C12 C11 1_465 . -179.5(2)
Nd1 O12 C12 Nd2 1_565 1_465 -122.2(2)
O11 C12 C11 C10 . . 80.7(3)
O12 C12 C11 C10 . . -99.1(3)
C12 C11 C10 C9 . . -178.8(2)
C11 C10 C9 O10 . . -96.7(3)
C11 C10 C9 O9 . . 84.0(3)
Nd1 O8 C8 O7 2_767 . 5.6(3)
Nd1 O8 C8 C7 2_767 . -175.7(2)
Nd2 O7 C8 O8 2_767 . -134.2(2)
Nd1 O7 C8 O8 2_767 . -5.5(2)
Nd2 O7 C8 C7 2_767 . 47.0(4)
Nd1 O7 C8 C7 2_767 . 175.8(2)
Nd2 O7 C8 Nd1 2_767 2_767 -128.8(2)
O8 C8 C7 C6 . . -3.2(3)
O7 C8 C7 C6 . . 175.5(2)
C8 C7 C6 C5 . . 89.2(3)
C7 C6 C5 O6 . . 63.0(3)
C7 C6 C5 O5 . . -116.7(3)
O6 C5 O5 Nd2 . . 11.3(4)
C6 C5 O5 Nd2 . . -169.02(17)
O10 C9 O9 Nd2 . 1_455 159.4(3)
C10 C9 O9 Nd2 . 1_455 -21.3(5)
Nd1 C9 O9 Nd2 . 1_455 161.5(4)
O10 C9 O9 Nd1 . . -2.1(2)
C10 C9 O9 Nd1 . . 177.2(2)
O9 C9 O10 Nd1 . . 2.1(3)
C10 C9 O10 Nd1 . . -177.1(2)
C9 O10 Nd1 O6 . . -162.18(17)
C9 O10 Nd1 O1 . . 118.73(17)
C9 O10 Nd1 O12 . 1_545 -22.29(19)
C9 O10 Nd1 O4 . 2_666 57.09(17)
C9 O10 Nd1 O8 . 2_767 -124.48(16)
C9 O10 Nd1 O13 . . -80.60(17)
C9 O10 Nd1 O9 . . -1.19(14)
C9 O10 Nd1 O7 . 2_767 149.62(14)
C9 O10 Nd1 C8 . 2_767 -169.77(14)
C9 O9 Nd1 O6 . . 23.94(16)
Nd2 O9 Nd1 O6 1_455 . -147.68(7)
C9 O9 Nd1 O1 . . -57.08(14)
Nd2 O9 Nd1 O1 1_455 . 131.30(7)
C9 O9 Nd1 O12 . 1_545 161.37(15)
Nd2 O9 Nd1 O12 1_455 1_545 -10.24(6)
C9 O9 Nd1 O10 . . 1.15(14)
Nd2 O9 Nd1 O10 1_455 . -170.46(11)
C9 O9 Nd1 O4 . 2_666 -124.01(15)
Nd2 O9 Nd1 O4 1_455 2_666 64.38(7)
C9 O9 Nd1 O8 . 2_767 132.33(15)
Nd2 O9 Nd1 O8 1_455 2_767 -39.29(13)
C9 O9 Nd1 O13 . . 86.61(14)
Nd2 O9 Nd1 O13 1_455 . -85.03(8)
C9 O9 Nd1 O7 . 2_767 -121.73(17)
Nd2 O9 Nd1 O7 1_455 2_767 66.65(16)
Nd2 O9 Nd1 C9 1_455 . -171.62(18)
C9 O9 Nd1 C8 . 2_767 163.81(17)
Nd2 O9 Nd1 C8 1_455 2_767 -7.8(2)
O10 C9 Nd1 O6 . . 17.66(17)
O9 C9 Nd1 O6 . . -160.23(14)
O10 C9 Nd1 O1 . . -57.57(17)
O9 C9 Nd1 O1 . . 124.55(14)
O10 C9 Nd1 O12 . 1_545 160.39(17)
O9 C9 Nd1 O12 . 1_545 -17.50(14)
O9 C9 Nd1 O10 . . -177.9(3)
O10 C9 Nd1 O4 . 2_666 -127.27(17)
O9 C9 Nd1 O4 . 2_666 54.85(14)
O10 C9 Nd1 O8 . 2_767 95.1(2)
O9 C9 Nd1 O8 . 2_767 -82.8(2)
O10 C9 Nd1 O13 . . 92.39(16)
O9 C9 Nd1 O13 . . -85.29(14)
O10 C9 Nd1 O9 . . 177.9(3)
O10 C9 Nd1 O7 . 2_767 -58.5(2)
O9 C9 Nd1 O7 . 2_767 123.67(17)
C5 O5 Nd2 O3 . 2_766 152.9(2)
C5 O5 Nd2 O7 . 2_767 -49.1(3)
C5 O5 Nd2 O9 . 1_655 134.6(3)
C5 O5 Nd2 O14 . . -21.0(3)
C5 O5 Nd2 O2 . . 67.1(3)
C5 O5 Nd2 O11 . 1_645 -115.3(3)
C5 O5 Nd2 O12 . 1_645 -153.2(3)
C5 O5 Nd2 O1 . . 21.3(3)
C5 O5 Nd2 C12 . 1_645 -134.2(3)
C5 O5 Nd2 C1 . . 43.9(3)
O3 Nd2 C1 O2 2_766 . -28.72(15)
O5 Nd2 C1 O2 . . 113.01(15)
O7 Nd2 C1 O2 2_767 . -173.50(14)
O9 Nd2 C1 O2 1_655 . 43.23(15)
O14 Nd2 C1 O2 . . -103.41(15)
O11 Nd2 C1 O2 1_645 . -105.89(18)
O12 Nd2 C1 O2 1_645 . 55.3(2)
O1 Nd2 C1 O2 . . 175.3(2)
O3 Nd2 C1 O1 2_766 . 155.99(13)
O5 Nd2 C1 O1 . . -62.28(14)
O7 Nd2 C1 O1 2_767 . 11.21(14)
O9 Nd2 C1 O1 1_655 . -132.06(14)
O14 Nd2 C1 O1 . . 81.30(14)
O2 Nd2 C1 O1 . . -175.3(2)
O11 Nd2 C1 O1 1_645 . 78.83(18)
O12 Nd2 C1 O1 1_645 . -119.99(19)
O2 C1 C2 C3 . . 124.9(3)
O1 C1 C2 C3 . . -57.6(3)
C1 C2 C3 C4 . . -70.1(3)
C2 C3 C4 O3 . . 19.3(3)
C2 C3 C4 O4 . . -161.7(2)
O5 C5 O6 Nd1 . . 4.5(5)
C6 C5 O6 Nd1 . . -175.2(2)
O1 Nd1 O6 C5 . . -46.4(3)
O12 Nd1 O6 C5 1_545 . 119.0(3)
O10 Nd1 O6 C5 . . -122.8(3)
O4 Nd1 O6 C5 2_666 . -18.6(4)
O8 Nd1 O6 C5 2_767 . 79.0(3)
O13 Nd1 O6 C5 . . 158.8(3)
O9 Nd1 O6 C5 . . -140.9(3)
O7 Nd1 O6 C5 2_767 . 26.0(3)
C9 Nd1 O6 C5 . . -130.4(3)
C8 Nd1 O6 C5 2_767 . 52.9(3)
O1 C1 O2 Nd2 . . 4.7(2)
C2 C1 O2 Nd2 . . -177.80(19)
O3 Nd2 O2 C1 2_766 . 151.29(15)
O5 Nd2 O2 C1 . . -69.47(15)
O7 Nd2 O2 C1 2_767 . 7.35(16)
O9 Nd2 O2 C1 1_655 . -134.35(15)
O14 Nd2 O2 C1 . . 71.00(15)
O11 Nd2 O2 C1 1_645 . 114.54(16)
O12 Nd2 O2 C1 1_645 . -153.82(13)
O1 Nd2 O2 C1 . . -2.63(13)
C12 Nd2 O2 C1 1_645 . 163.18(16)
O2 C1 O1 Nd1 . . 177.7(3)
C2 C1 O1 Nd1 . . 0.2(5)
Nd2 C1 O1 Nd1 . . -177.8(4)
O2 C1 O1 Nd2 . . -4.5(2)
C2 C1 O1 Nd2 . . 177.97(19)
O6 Nd1 O1 C1 . . -114.5(4)
O12 Nd1 O1 C1 1_545 . 80.9(4)
O10 Nd1 O1 C1 . . -34.5(4)
O4 Nd1 O1 C1 2_666 . 83.3(4)
O8 Nd1 O1 C1 2_767 . -177.9(4)
O13 Nd1 O1 C1 . . -68.3(4)
O9 Nd1 O1 C1 . . 9.0(4)
O7 Nd1 O1 C1 2_767 . 167.0(4)
C9 Nd1 O1 C1 . . -12.6(4)
C8 Nd1 O1 C1 2_767 . 175.7(4)
O6 Nd1 O1 Nd2 . . 67.86(7)
O12 Nd1 O1 Nd2 1_545 . -96.78(10)
O10 Nd1 O1 Nd2 . . 147.84(8)
O4 Nd1 O1 Nd2 2_666 . -94.36(8)
O8 Nd1 O1 Nd2 2_767 . 4.44(10)
O13 Nd1 O1 Nd2 . . 114.26(11)
O9 Nd1 O1 Nd2 . . -168.59(6)
O7 Nd1 O1 Nd2 2_767 . -10.63(6)
C9 Nd1 O1 Nd2 . . 169.74(8)
C8 Nd1 O1 Nd2 2_767 . -1.94(7)
O3 Nd2 O1 C1 2_766 . -28.74(16)
O5 Nd2 O1 C1 . . 115.94(14)
O7 Nd2 O1 C1 2_767 . -167.95(15)
O9 Nd2 O1 C1 1_655 . 51.20(14)
O14 Nd2 O1 C1 . . -90.55(14)
O2 Nd2 O1 C1 . . 2.57(13)
O11 Nd2 O1 C1 1_645 . -131.80(14)
O12 Nd2 O1 C1 1_645 . 130.08(16)
C12 Nd2 O1 C1 1_645 . -161.89(16)
O3 Nd2 O1 Nd1 2_766 . 150.34(7)
O5 Nd2 O1 Nd1 . . -64.98(7)
O7 Nd2 O1 Nd1 2_767 . 11.13(6)
O9 Nd2 O1 Nd1 1_655 . -129.71(7)
O14 Nd2 O1 Nd1 . . 88.53(8)
O2 Nd2 O1 Nd1 . . -178.34(11)
O11 Nd2 O1 Nd1 1_645 . 47.28(12)
O12 Nd2 O1 Nd1 1_645 . -50.84(17)
C12 Nd2 O1 Nd1 1_645 . 17.19(19)
C1 Nd2 O1 Nd1 . . 179.08(17)
O4 C4 O3 Nd2 . 2_766 40.0(4)
C3 C4 O3 Nd2 . 2_766 -141.1(2)
O3 C4 O4 Nd1 . 2_666 -5.9(4)
C3 C4 O4 Nd1 . 2_666 175.16(16)
O12 C12 O11 Nd2 . 1_465 -0.7(3)
C11 C12 O11 Nd2 . 1_465 179.5(2)
