#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/59/4105984.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_4105984
loop_
_publ_author_name
'Biao Zhou'
'Akiko Kobayashi'
'Heng-Bo Cui'
'La-Sheng Long'
'Hiroki Fujimori'
'Hayao Kobayashi'
_publ_section_title
;
 Anomalous Dielectric Behavior and Thermal Motion of Water Molecules
 Confined in Channels of Porous Coordination Polymer Crystals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5736
_journal_page_last               5739
_journal_paper_doi               10.1021/ja200978u
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C24 H48 Cu3 N6 Nd2 O33 '
_chemical_formula_sum            'C24 H48 Cu3 N6 Nd2 O33'
_chemical_formula_weight         1427.78
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            2
_cell_length_a                   13.4567(16)
_cell_length_b                   13.4567(16)
_cell_length_c                   14.6982(19)
_cell_measurement_reflns_used    7725
_cell_measurement_temperature    273.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     2305.0(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34790
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    3.681
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_correction_T_min  0.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.057
_exptl_crystal_description       block
_exptl_crystal_F_000             1410.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.10
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1752
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0606P)²+7.3850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                1559
_reflns_number_total             1752
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja200978u_si_003.cif
_cod_data_source_block           '__20100514-Nd-00B-F'
_cod_original_formula_sum        'C24 H48 Cu3 N6 Nd2 O33 '
_cod_database_code               4105984
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,+Z
3 -X+Y,-X,+Z
4 -X+Y,+Y,1/2+Z
5 +X,+X-Y,1/2+Z
6 -Y,-X,1/2+Z
7 -X,-Y,-Z
8 +Y,-X+Y,-Z
9 +X-Y,+X,-Z
10 +X-Y,-Y,1/2-Z
11 -X,-X+Y,1/2-Z
12 +Y,+X,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
Nd(1) Nd 0.6667 0.3333 0.33178(2) 0.01464(15) Uani 1.00 3 d S
Cu(2) Cu 0.5000 0.0000 0.5000 0.0208(2) Uani 1.00 2 d S
O(1) O 0.5489(2) 0.1855(2) 0.4435(2) 0.0335(7) Uani 1.00 1 d .
O(2) O 0.4409(3) 0.2427(3) 0.3750(2) 0.0342(7) Uani 1.00 1 d .
O(3) O 0.5975(3) 0.0731(2) 0.6064(2) 0.0354(7) Uani 1.00 1 d .
O(4) O 0.6147(3) 0.1796(3) 0.7262(2) 0.0405(8) Uani 1.00 1 d .
O(5) O 0.2802(9) 0.0000 0.2500 0.162(5) Uani 1.00 2 d S
O(6) O 0.173(2) 0.1621(13) 0.3352(10) 0.46(2) Uani 1.00 1 d .
N(1) N 0.3899(3) 0.0409(2) 0.5581(2) 0.0250(7) Uani 1.00 1 d .
C(1) C 0.4538(3) 0.1821(3) 0.4325(2) 0.0250(8) Uani 1.00 1 d .
C(2) C 0.3526(3) 0.0974(3) 0.4904(3) 0.0304(9) Uani 1.00 1 d .
C(3) C 0.4471(4) 0.1135(4) 0.6383(3) 0.0355(10) Uani 1.00 1 d .
C(4) C 0.5617(3) 0.1232(4) 0.6585(2) 0.0236(8) Uani 1.00 1 d .
H(1) H 0.3272 -0.0249 0.5772 0.030 Uiso 1.00 1 c R
H(2) H 0.3197 0.1376 0.5218 0.037 Uiso 1.00 1 c R
H(3) H 0.2939 0.0397 0.4515 0.037 Uiso 1.00 1 c R
H(4) H 0.3975 0.0813 0.6909 0.043 Uiso 1.00 1 c R
H(5) H 0.4582 0.1896 0.6279 0.043 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Nd Nd -0.194 3.018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O(1) Nd(1) O(1) 80.08(10) yes . 2_655
O(1) Nd(1) O(1) 80.06(11) yes . 3_665
O(1) Nd(1) O(2) 49.98(13) yes . .
O(1) Nd(1) O(2) 68.01(12) yes . 2_655
O(1) Nd(1) O(2) 123.31(10) yes . 3_665
O(1) Nd(1) O(4) 82.79(10) yes . 4_654
O(1) Nd(1) O(4) 130.01(13) yes . 5_554
O(1) Nd(1) O(4) 141.71(16) yes . 6_664
O(1) Nd(1) O(1) 80.06(13) yes 2_655 3_665
O(1) Nd(1) O(2) 123.32(10) yes 2_655 .
O(1) Nd(1) O(2) 50.00(11) yes 2_655 2_655
O(1) Nd(1) O(2) 68.00(12) yes 2_655 3_665
O(1) Nd(1) O(4) 130.07(16) yes 2_655 4_654
O(1) Nd(1) O(4) 141.66(10) yes 2_655 5_554
O(1) Nd(1) O(4) 82.80(12) yes 2_655 6_664
O(1) Nd(1) O(2) 67.98(10) yes 3_665 .
O(1) Nd(1) O(2) 123.33(11) yes 3_665 2_655
O(1) Nd(1) O(2) 49.98(10) yes 3_665 3_665
O(1) Nd(1) O(4) 141.65(14) yes 3_665 4_654
O(1) Nd(1) O(4) 82.76(13) yes 3_665 5_554
O(1) Nd(1) O(4) 130.03(11) yes 3_665 6_664
O(2) Nd(1) O(2) 114.75(11) yes . 2_655
O(2) Nd(1) O(2) 114.71(13) yes . 3_665
O(2) Nd(1) O(4) 74.69(13) yes . 4_654
O(2) Nd(1) O(4) 80.05(13) yes . 5_554
O(2) Nd(1) O(4) 152.83(11) yes . 6_664
O(2) Nd(1) O(2) 114.75(12) yes 2_655 3_665
O(2) Nd(1) O(4) 80.09(14) yes 2_655 4_654
O(2) Nd(1) O(4) 152.85(13) yes 2_655 5_554
O(2) Nd(1) O(4) 74.72(14) yes 2_655 6_664
O(2) Nd(1) O(4) 152.83(11) yes 3_665 4_654
O(2) Nd(1) O(4) 74.68(12) yes 3_665 5_554
O(2) Nd(1) O(4) 80.07(12) yes 3_665 6_664
O(4) Nd(1) O(4) 82.51(14) yes 4_654 5_554
O(4) Nd(1) O(4) 82.53(12) yes 4_654 6_664
O(4) Nd(1) O(4) 82.51(15) yes 5_554 6_664
O(3) Cu(2) O(3) 180.0(2) yes . 7_656
O(3) Cu(2) N(1) 85.63(16) yes . .
O(3) Cu(2) N(1) 94.37(16) yes . 7_656
O(3) Cu(2) N(1) 94.37(16) yes 7_656 .
O(3) Cu(2) N(1) 85.63(16) yes 7_656 7_656
N(1) Cu(2) N(1) 180.00(18) yes . 7_656
Nd(1) O(1) C(1) 100.1(2) yes . .
Nd(1) O(2) C(1) 87.8(3) yes . .
Cu(2) O(3) C(4) 114.4(3) yes . .
Nd(1) O(4) C(4) 151.7(4) yes 4_655 .
Cu(2) N(1) C(2) 109.9(2) yes . .
Cu(2) N(1) C(3) 108.0(3) yes . .
C(2) N(1) C(3) 113.2(4) yes . .
O(1) C(1) O(2) 122.1(3) yes . .
O(1) C(1) C(2) 117.6(4) yes . .
O(2) C(1) C(2) 120.2(4) yes . .
N(1) C(2) C(1) 110.7(4) yes . .
N(1) C(3) C(4) 112.7(4) yes . .
O(3) C(4) O(4) 123.9(5) yes . .
O(3) C(4) C(3) 118.6(3) yes . .
O(4) C(4) C(3) 117.5(5) yes . .
Cu(2) N(1) H(1) 108.6 no . .
C(2) N(1) H(1) 108.6 no . .
C(3) N(1) H(1) 108.6 no . .
N(1) C(2) H(2) 109.5 no . .
N(1) C(2) H(3) 109.5 no . .
C(1) C(2) H(2) 109.5 no . .
C(1) C(2) H(3) 109.5 no . .
H(2) C(2) H(3) 108.1 no . .
N(1) C(3) H(4) 109.1 no . .
N(1) C(3) H(5) 109.1 no . .
C(4) C(3) H(4) 109.1 no . .
C(4) C(3) H(5) 109.1 no . .
H(4) C(3) H(5) 107.8 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Nd(1) O(1) 2.452(2) yes .
Nd(1) O(1) 2.452(3) yes 2_655
Nd(1) O(1) 2.453(3) yes 3_665
Nd(1) O(2) 2.723(3) yes .
Nd(1) O(2) 2.722(5) yes 2_655
Nd(1) O(2) 2.723(3) yes 3_665
Nd(1) O(4) 2.394(3) yes 4_654
Nd(1) O(4) 2.394(4) yes 5_554
Nd(1) O(4) 2.393(4) yes 6_664
Cu(2) O(3) 1.960(3) yes .
Cu(2) O(3) 1.960(3) yes 7_656
Cu(2) N(1) 2.010(4) yes .
Cu(2) N(1) 2.010(4) yes 7_656
O(1) C(1) 1.268(6) yes .
O(2) C(1) 1.246(6) yes .
O(3) C(4) 1.264(7) yes .
O(4) C(4) 1.238(5) yes .
N(1) C(2) 1.483(6) yes .
N(1) C(3) 1.479(5) yes .
C(1) C(2) 1.526(5) yes .
C(3) C(4) 1.511(8) yes .
N(1) H(1) 0.910 no .
C(2) H(2) 0.970 no .
C(2) H(3) 0.970 no .
C(3) H(4) 0.970 no .
C(3) H(5) 0.970 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O(2) O(5) 3.414(3) .
O(2) O(6) 3.26(3) .
O(2) N(1) 2.978(6) 9_556
O(3) O(5) 3.123(9) 4_655
O(4) O(2) 3.301(6) 5_555
O(4) O(5) 3.374(10) 4_655
O(5) O(2) 3.414(3) .
O(5) O(2) 3.414(4) 10_555
O(5) O(3) 3.123(8) 4_654
O(5) O(3) 3.123(9) 7_656
O(5) O(4) 3.374(10) 4_654
O(5) O(4) 3.374(10) 7_656
O(5) O(6) 3.40(3) .
O(5) O(6) 3.40(2) 10_555
O(5) C(1) 3.596(5) .
O(5) C(1) 3.596(5) 10_555
O(5) C(4) 3.551(10) 4_654
O(5) C(4) 3.551(11) 7_656
O(6) O(2) 3.26(3) .
O(6) O(5) 3.40(3) .
O(6) O(6) 2.52(2) 12_555
O(6) N(1) 3.196(15) 9_556
O(6) C(2) 3.395(16) 9_556
O(6) C(3) 3.353(16) 9_556
N(1) O(2) 2.978(4) 8_556
N(1) O(6) 3.20(3) 8_556
C(1) O(5) 3.596(5) .
C(2) O(6) 3.40(2) 8_556
C(3) O(6) 3.35(3) 8_556
C(4) O(5) 3.551(11) 4_655
O(2) H(1) 2.139 9_556
O(2) H(4) 3.404 9_556
O(5) H(3) 2.999 .
O(5) H(3) 2.999 10_555
O(6) H(1) 2.656 9_556
O(6) H(2) 3.492 .
O(6) H(2) 2.944 9_556
O(6) H(3) 3.314 .
O(6) H(3) 3.498 9_556
O(6) H(4) 3.417 5_554
O(6) H(4) 2.791 9_556
O(6) H(5) 3.563 9_556
N(1) H(2) 3.424 8_556
C(1) H(1) 2.895 9_556
C(2) H(1) 3.252 9_556
C(2) H(2) 3.416 8_556
C(3) H(4) 3.414 10_556
H(1) O(2) 2.139 8_556
H(1) O(6) 2.656 8_556
H(1) C(1) 2.895 8_556
H(1) C(2) 3.252 8_556
H(1) H(2) 2.775 8_556
H(1) H(3) 3.568 8_556
H(1) H(4) 3.479 10_556
H(2) O(6) 3.492 .
H(2) O(6) 2.944 8_556
H(2) N(1) 3.424 9_556
H(2) C(2) 3.416 9_556
H(2) H(1) 2.775 9_556
H(2) H(3) 2.685 9_556
H(3) O(5) 2.999 .
H(3) O(6) 3.314 .
H(3) O(6) 3.498 8_556
H(3) H(1) 3.568 9_556
H(3) H(2) 2.685 8_556
H(4) O(2) 3.036 5_555
H(4) O(2) 3.404 8_556
H(4) O(6) 3.417 5_555
H(4) O(6) 2.791 8_556
H(4) C(3) 3.414 10_556
H(4) H(1) 3.479 10_556
H(4) H(4) 2.570 10_556
H(5) O(6) 3.563 8_556
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O(1) Nd(1) O(1) C(1) 68.8(2) . 2_655 2_655
O(1) Nd(1) O(1) C(1) 150.3(2) 2_655 . .
O(1) Nd(1) O(1) C(1) 150.3(3) . 3_665 3_665
O(1) Nd(1) O(1) C(1) 68.8(2) 3_665 . .
O(1) Nd(1) O(2) C(1) 0.8(2) . . .
O(2) Nd(1) O(1) C(1) -0.8(2) . . .
O(1) Nd(1) O(2) C(1) -94.8(2) . 2_655 2_655
O(2) Nd(1) O(1) C(1) -159.0(2) 2_655 . .
O(1) Nd(1) O(2) C(1) -34.0(3) . 3_665 3_665
O(2) Nd(1) O(1) C(1) 95.1(2) 3_665 . .
O(1) Nd(1) O(4) C(4) -136.4(9) . 4_654 4_654
O(4) Nd(1) O(1) C(1) -76.8(2) 4_654 . .
O(1) Nd(1) O(4) C(4) -65.9(8) . 5_554 5_554
O(4) Nd(1) O(1) C(1) -2.9(3) 5_554 . .
O(1) Nd(1) O(4) C(4) 159.8(5) . 6_664 6_664
O(4) Nd(1) O(1) C(1) -145.0(2) 6_664 . .
O(1) Nd(1) O(1) C(1) 68.8(3) 2_655 3_665 3_665
O(1) Nd(1) O(1) C(1) 150.3(2) 3_665 2_655 2_655
O(1) Nd(1) O(2) C(1) -34.0(3) 2_655 . .
O(2) Nd(1) O(1) C(1) 95.1(2) . 2_655 2_655
O(1) Nd(1) O(2) C(1) 0.8(2) 2_655 2_655 2_655
O(2) Nd(1) O(1) C(1) -0.8(2) 2_655 2_655 2_655
O(1) Nd(1) O(2) C(1) -94.7(3) 2_655 3_665 3_665
O(2) Nd(1) O(1) C(1) -159.0(2) 3_665 2_655 2_655
O(1) Nd(1) O(4) C(4) -65.8(8) 2_655 4_654 4_654
O(4) Nd(1) O(1) C(1) -2.9(3) 4_654 2_655 2_655
O(1) Nd(1) O(4) C(4) 159.8(6) 2_655 5_554 5_554
O(4) Nd(1) O(1) C(1) -145.0(2) 5_554 2_655 2_655
O(1) Nd(1) O(4) C(4) -136.4(6) 2_655 6_664 6_664
O(4) Nd(1) O(1) C(1) -76.8(2) 6_664 2_655 2_655
O(1) Nd(1) O(2) C(1) -94.8(2) 3_665 . .
O(2) Nd(1) O(1) C(1) -159.0(3) . 3_665 3_665
O(1) Nd(1) O(2) C(1) -34.0(2) 3_665 2_655 2_655
O(2) Nd(1) O(1) C(1) 95.1(3) 2_655 3_665 3_665
O(1) Nd(1) O(2) C(1) 0.8(2) 3_665 3_665 3_665
O(2) Nd(1) O(1) C(1) -0.8(2) 3_665 3_665 3_665
O(1) Nd(1) O(4) C(4) 159.8(8) 3_665 4_654 4_654
O(4) Nd(1) O(1) C(1) -145.0(3) 4_654 3_665 3_665
O(1) Nd(1) O(4) C(4) -136.4(7) 3_665 5_554 5_554
O(4) Nd(1) O(1) C(1) -76.8(3) 5_554 3_665 3_665
O(1) Nd(1) O(4) C(4) -65.8(6) 3_665 6_664 6_664
O(4) Nd(1) O(1) C(1) -3.0(3) 6_664 3_665 3_665
O(2) Nd(1) O(2) C(1) -113.0(2) . 2_655 2_655
O(2) Nd(1) O(2) C(1) 23.0(2) 2_655 . .
O(2) Nd(1) O(2) C(1) 23.0(3) . 3_665 3_665
O(2) Nd(1) O(2) C(1) -113.0(2) 3_665 . .
O(2) Nd(1) O(4) C(4) 173.2(9) . 4_654 4_654
O(4) Nd(1) O(2) C(1) 94.2(2) 4_654 . .
O(2) Nd(1) O(4) C(4) -67.6(7) . 5_554 5_554
O(4) Nd(1) O(2) C(1) 179.1(2) 5_554 . .
O(2) Nd(1) O(4) C(4) 58.5(7) . 6_664 6_664
O(4) Nd(1) O(2) C(1) 128.2(3) 6_664 . .
O(2) Nd(1) O(2) C(1) -113.0(3) 2_655 3_665 3_665
O(2) Nd(1) O(2) C(1) 23.0(2) 3_665 2_655 2_655
O(2) Nd(1) O(4) C(4) -67.5(8) 2_655 4_654 4_654
O(4) Nd(1) O(2) C(1) 179.1(2) 4_654 2_655 2_655
O(2) Nd(1) O(4) C(4) 58.5(8) 2_655 5_554 5_554
O(4) Nd(1) O(2) C(1) 128.2(2) 5_554 2_655 2_655
O(2) Nd(1) O(4) C(4) 173.2(6) 2_655 6_664 6_664
O(4) Nd(1) O(2) C(1) 94.2(2) 6_664 2_655 2_655
O(2) Nd(1) O(4) C(4) 58.7(10) 3_665 4_654 4_654
O(4) Nd(1) O(2) C(1) 128.1(3) 4_654 3_665 3_665
O(2) Nd(1) O(4) C(4) 173.2(7) 3_665 5_554 5_554
O(4) Nd(1) O(2) C(1) 94.2(3) 5_554 3_665 3_665
O(2) Nd(1) O(4) C(4) -67.5(6) 3_665 6_664 6_664
O(4) Nd(1) O(2) C(1) 179.1(3) 6_664 3_665 3_665
O(4) Nd(1) O(4) C(4) 8.1(7) 4_654 5_554 5_554
O(4) Nd(1) O(4) C(4) 91.5(8) 5_554 4_654 4_654
O(4) Nd(1) O(4) C(4) 91.5(6) 4_654 6_664 6_664
O(4) Nd(1) O(4) C(4) 8.2(8) 6_664 4_654 4_654
O(4) Nd(1) O(4) C(4) 8.1(6) 5_554 6_664 6_664
O(4) Nd(1) O(4) C(4) 91.5(7) 6_664 5_554 5_554
O(3) Cu(2) N(1) C(2) 131.1(2) . . .
O(3) Cu(2) N(1) C(3) 7.2(2) . . .
N(1) Cu(2) O(3) C(4) -7.0(3) . . .
O(3) Cu(2) N(1) C(2) 48.9(2) . 7_656 7_656
O(3) Cu(2) N(1) C(3) 172.8(2) . 7_656 7_656
N(1) Cu(2) O(3) C(4) 173.0(3) 7_656 . .
O(3) Cu(2) N(1) C(2) -48.9(2) 7_656 . .
O(3) Cu(2) N(1) C(3) -172.8(2) 7_656 . .
N(1) Cu(2) O(3) C(4) -173.0(3) . 7_656 7_656
O(3) Cu(2) N(1) C(2) -131.1(2) 7_656 7_656 7_656
O(3) Cu(2) N(1) C(3) -7.2(2) 7_656 7_656 7_656
N(1) Cu(2) O(3) C(4) 7.0(3) 7_656 7_656 7_656
Nd(1) O(1) C(1) O(2) 1.5(4) . . .
Nd(1) O(1) C(1) C(2) 179.5(3) . . .
Nd(1) O(2) C(1) O(1) -1.3(4) . . .
Nd(1) O(2) C(1) C(2) -179.3(3) . . .
Cu(2) O(3) C(4) O(4) -175.8(3) . . .
Cu(2) O(3) C(4) C(3) 4.8(5) . . .
Nd(1) O(4) C(4) O(3) 149.3(5) 4_655 . .
Nd(1) O(4) C(4) C(3) -31.4(8) 4_655 . .
Cu(2) N(1) C(2) C(1) -41.6(3) . . .
Cu(2) N(1) C(3) C(4) -6.6(4) . . .
C(2) N(1) C(3) C(4) -128.5(4) . . .
C(3) N(1) C(2) C(1) 79.2(4) . . .
O(1) C(1) C(2) N(1) 5.8(5) . . .
O(2) C(1) C(2) N(1) -176.1(4) . . .
N(1) C(3) C(4) O(3) 1.5(5) . . .
N(1) C(3) C(4) O(4) -177.9(3) . . .
