#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:24:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179109 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/71/4307123.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_4307123
loop_
_publ_author_name
'Li-Zhi Zhang'
'Wen Gu'
'Bing Li'
'Xin Liu'
'Dai-Zheng Liao'
_publ_section_title
;
{[Nd4(ox)4(NO3)2(OH)2(H2O)2].5H2O}n: A Porous 3D Lanthanide-Based
Coordination Polymer with a Special Luminescent Property
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              622
_journal_page_last               624
_journal_paper_doi               10.1021/ic061635n
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C8 H16 N2 Nd4 O31'
_chemical_formula_weight         1213.19
_chemical_name_systematic
; 
 ? 
;
_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                105.314(2)
_cell_angle_beta                 90.439(2)
_cell_angle_gamma                105.081(2)
_cell_formula_units_Z            1
_cell_length_a                   6.2672(10)
_cell_length_b                   8.6204(14)
_cell_length_c                   12.936(2)
_cell_measurement_reflns_used    2200
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.55
_cell_volume                     648.65(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  '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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3324
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    8.009
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.743978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    3.106
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       RHOMBOHEDRAL
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.676
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2268
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0360P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                1905
_reflns_number_total             2268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061635nsi20070101_055518.cif
_cod_data_source_block           060410b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4307123
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.19087(5) 0.33354(4) 0.92510(2) 0.01022(12) Uani 1 1 d . . .
Nd2 Nd 0.44244(5) -0.02780(4) 0.74238(2) 0.01177(12) Uani 1 1 d . . .
O1 O 0.1726(7) 0.0288(6) 0.8965(3) 0.0154(10) Uani 1 1 d . . .
O2 O 0.0209(8) -0.2039(6) 0.9446(3) 0.0170(10) Uani 1 1 d . . .
O3 O 0.5583(8) -0.1563(6) 0.8745(4) 0.0193(11) Uani 1 1 d . . .
O4 O 0.4954(7) -0.3841(6) 0.9342(3) 0.0151(10) Uani 1 1 d . . .
O5 O 0.2347(8) -0.3142(6) 0.7179(3) 0.0208(11) Uani 1 1 d . . .
O6 O 0.1641(8) -0.5402(6) 0.7779(4) 0.0218(11) Uani 1 1 d . . .
O7 O 0.6416(9) 0.1303(7) 0.6205(4) 0.0409(16) Uani 1 1 d . . .
O8 O 0.6837(9) 0.1507(7) 0.4522(4) 0.0346(14) Uani 1 1 d . . .
O9 O -0.2006(7) 0.1682(5) 0.8377(3) 0.0173(10) Uani 1 1 d . . .
O10 O -0.1604(7) 0.4331(6) 0.9247(4) 0.0174(10) Uani 1 1 d . . .
O11 O -0.4900(7) 0.2678(6) 0.8395(4) 0.0167(10) Uani 1 1 d . . .
N1 N -0.2843(11) 0.2925(8) 0.8686(5) 0.0297(15) Uani 1 1 d . . .
O12 O 0.1413(8) 0.1021(7) 0.7052(4) 0.0286(12) Uani 1 1 d D . .
H12A H 0.0197 0.0305 0.7047 0.034 Uiso 1 1 d RD . .
O13 O 0.7303(8) -0.1699(7) 0.6626(4) 0.0325(13) Uani 1 1 d D . .
H13A H 0.7564 -0.1844 0.5969 0.039 Uiso 1 1 d RD . .
H13B H 0.6859 -0.2571 0.6842 0.039 Uiso 1 1 d RD . .
C1 C 0.0553(11) -0.0519(8) 0.9544(5) 0.0144(14) Uani 1 1 d . . .
C2 C 0.4574(11) -0.3021(8) 0.8716(5) 0.0148(14) Uani 1 1 d . . .
C3 C 0.2688(11) -0.3947(8) 0.7817(5) 0.0153(14) Uani 1 1 d . . .
C4 C 0.5946(12) 0.0816(10) 0.5213(6) 0.0289(18) Uani 1 1 d . . .
O14 O 0.7219(11) 0.5202(9) 0.6922(6) 0.063(2) Uani 1 1 d . . .
O15 O 0.029(2) 0.4587(15) 0.5112(10) 0.042(3) Uani 0.50 1 d P . .
O16 O 0.149(2) 0.2623(16) 0.5444(9) 0.037(3) Uani 0.50 1 d P A 1
O16' O 0.312(2) 0.2895(15) 0.5626(8) 0.033(3) Uani 0.50 1 d P B 2
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Nd1 O6 83.93(16) 1_655 1_565 ?
O11 Nd1 O10 131.23(15) 1_655 2_567 ?
O6 Nd1 O10 98.45(16) 1_565 2_567 ?
O11 Nd1 O2 127.24(15) 1_655 2_557 ?
O6 Nd1 O2 144.53(16) 1_565 2_557 ?
O10 Nd1 O2 74.48(15) 2_567 2_557 ?
O11 Nd1 O1 68.88(14) 1_655 . ?
O6 Nd1 O1 123.63(15) 1_565 . ?
O10 Nd1 O1 136.76(14) 2_567 . ?
O2 Nd1 O1 65.58(14) 2_557 . ?
O11 Nd1 O4 69.79(14) 1_655 2_657 ?
O6 Nd1 O4 131.53(15) 1_565 2_657 ?
O10 Nd1 O4 73.06(14) 2_567 2_657 ?
O2 Nd1 O4 80.55(14) 2_557 2_657 ?
O1 Nd1 O4 84.41(14) . 2_657 ?
O11 Nd1 O10 151.11(15) 1_655 . ?
O6 Nd1 O10 67.82(15) 1_565 . ?
O10 Nd1 O10 62.20(17) 2_567 . ?
O2 Nd1 O10 78.57(15) 2_557 . ?
O1 Nd1 O10 121.74(14) . . ?
O4 Nd1 O10 134.16(14) 2_657 . ?
O11 Nd1 O9 119.46(14) 1_655 . ?
O6 Nd1 O9 78.90(14) 1_565 . ?
O10 Nd1 O9 108.65(14) 2_567 . ?
O2 Nd1 O9 71.09(14) 2_557 . ?
O1 Nd1 O9 73.97(14) . . ?
O4 Nd1 O9 149.50(13) 2_657 . ?
O10 Nd1 O9 50.98(14) . . ?
O11 Nd1 O4 71.15(14) 1_655 1_565 ?
O6 Nd1 O4 63.59(14) 1_565 1_565 ?
O10 Nd1 O4 66.91(14) 2_567 1_565 ?
O2 Nd1 O4 136.31(14) 2_557 1_565 ?
O1 Nd1 O4 137.81(13) . 1_565 ?
O4 Nd1 O4 69.51(15) 2_657 1_565 ?
O10 Nd1 O4 99.90(14) . 1_565 ?
O9 Nd1 O4 140.23(13) . 1_565 ?
O11 Nd1 Nd2 33.62(11) 1_655 . ?
O6 Nd1 Nd2 93.47(12) 1_565 . ?
O10 Nd1 Nd2 159.39(10) 2_567 . ?
O2 Nd1 Nd2 104.82(10) 2_557 . ?
O1 Nd1 Nd2 39.47(9) . . ?
O4 Nd1 Nd2 86.45(10) 2_657 . ?
O10 Nd1 Nd2 138.34(10) . . ?
O9 Nd1 Nd2 90.06(9) . . ?
O4 Nd1 Nd2 104.28(9) 1_565 . ?
O5 Nd2 O11 149.16(15) . 1_655 ?
O5 Nd2 O3 66.37(15) . . ?
O11 Nd2 O3 104.63(15) 1_655 . ?
O5 Nd2 O7 133.92(16) . . ?
O11 Nd2 O7 74.31(17) 1_655 . ?
O3 Nd2 O7 134.30(18) . . ?
O5 Nd2 O8 72.35(15) . 2_656 ?
O11 Nd2 O8 124.95(17) 1_655 2_656 ?
O3 Nd2 O8 130.21(17) . 2_656 ?
O7 Nd2 O8 64.76(16) . 2_656 ?
O5 Nd2 O9 138.29(14) . 1_655 ?
O11 Nd2 O9 52.68(13) 1_655 1_655 ?
O3 Nd2 O9 73.53(14) . 1_655 ?
O7 Nd2 O9 70.46(16) . 1_655 ?
O8 Nd2 O9 132.07(15) 2_656 1_655 ?
O5 Nd2 O13 80.84(17) . . ?
O11 Nd2 O13 126.09(15) 1_655 . ?
O3 Nd2 O13 72.28(16) . . ?
O7 Nd2 O13 72.7(2) . . ?
O8 Nd2 O13 74.85(18) 2_656 . ?
O9 Nd2 O13 76.47(15) 1_655 . ?
O5 Nd2 O12 101.51(17) . . ?
O11 Nd2 O12 65.71(16) 1_655 . ?
O3 Nd2 O12 140.34(15) . . ?
O7 Nd2 O12 82.20(19) . . ?
O8 Nd2 O12 73.45(19) 2_656 . ?
O9 Nd2 O12 116.90(16) 1_655 . ?
O13 Nd2 O12 145.71(16) . . ?
O5 Nd2 O1 82.81(15) . . ?
O11 Nd2 O1 66.35(14) 1_655 . ?
O3 Nd2 O1 77.35(14) . . ?
O7 Nd2 O1 135.46(18) . . ?
O8 Nd2 O1 124.04(16) 2_656 . ?
O9 Nd2 O1 99.60(14) 1_655 . ?
O13 Nd2 O1 149.25(15) . . ?
O12 Nd2 O1 63.42(14) . . ?
O5 Nd2 N1 153.31(15) . 1_655 ?
O11 Nd2 N1 26.30(16) 1_655 1_655 ?
O3 Nd2 N1 88.81(16) . 1_655 ?
O7 Nd2 N1 70.56(17) . 1_655 ?
O8 Nd2 N1 134.18(16) 2_656 1_655 ?
O9 Nd2 N1 26.38(15) 1_655 1_655 ?
O13 Nd2 N1 101.55(18) . 1_655 ?
O12 Nd2 N1 91.34(18) . 1_655 ?
O1 Nd2 N1 82.24(16) . 1_655 ?
O5 Nd2 Nd1 117.54(11) . . ?
O11 Nd2 Nd1 33.14(10) 1_655 . ?
O3 Nd2 Nd1 103.31(11) . . ?
O7 Nd2 Nd1 98.54(15) . . ?
O8 Nd2 Nd1 120.13(14) 2_656 . ?
O9 Nd2 Nd1 81.88(9) 1_655 . ?
O13 Nd2 Nd1 158.28(12) . . ?
O12 Nd2 Nd1 46.83(12) . . ?
O1 Nd2 Nd1 37.24(10) . . ?
N1 Nd2 Nd1 56.78(13) 1_655 . ?
C1 O1 Nd1 119.2(4) . . ?
C1 O1 Nd2 137.4(4) . . ?
Nd1 O1 Nd2 103.29(14) . . ?
C1 O2 Nd1 120.7(4) . 2_557 ?
C2 O3 Nd2 119.1(4) . . ?
C2 O4 Nd1 133.2(4) . 2_657 ?
C2 O4 Nd1 116.3(4) . 1_545 ?
Nd1 O4 Nd1 110.49(15) 2_657 1_545 ?
C3 O5 Nd2 121.0(4) . . ?
C3 O6 Nd1 122.9(4) . 1_545 ?
C4 O7 Nd2 121.5(4) . . ?
C4 O8 Nd2 120.8(5) . 2_656 ?
N1 O9 Nd2 93.7(4) . 1_455 ?
N1 O9 Nd1 94.7(4) . . ?
Nd2 O9 Nd1 171.60(19) 1_455 . ?
N1 O10 Nd1 138.2(4) . 2_567 ?
N1 O10 Nd1 95.3(4) . . ?
Nd1 O10 Nd1 117.80(17) 2_567 . ?
N1 O11 Nd1 136.2(4) . 1_455 ?
N1 O11 Nd2 96.3(4) . 1_455 ?
Nd1 O11 Nd2 113.23(17) 1_455 1_455 ?
O10 N1 O9 119.0(6) . . ?
O10 N1 O11 123.6(6) . . ?
O9 N1 O11 117.3(6) . . ?
O10 N1 Nd2 178.9(5) . 1_455 ?
O9 N1 Nd2 59.9(3) . 1_455 ?
O11 N1 Nd2 57.4(3) . 1_455 ?
Nd2 O12 H12A 106.0 . . ?
Nd2 O13 H13A 122.2 . . ?
Nd2 O13 H13B 97.4 . . ?
H13A O13 H13B 116.9 . . ?
O2 C1 O1 125.9(6) . . ?
O2 C1 C1 118.2(7) . 2_557 ?
O1 C1 C1 115.9(7) . 2_557 ?
O3 C2 O4 126.5(6) . . ?
O3 C2 C3 117.2(5) . . ?
O4 C2 C3 116.2(6) . . ?
O6 C3 O5 125.5(6) . . ?
O6 C3 C2 118.3(6) . . ?
O5 C3 C2 116.2(6) . . ?
O7 C4 O8 127.1(7) . . ?
O7 C4 C4 116.4(7) . 2_656 ?
O8 C4 C4 116.5(8) . 2_656 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O11 2.417(4) 1_655 ?
Nd1 O6 2.454(4) 1_565 ?
Nd1 O10 2.449(4) 2_567 ?
Nd1 O2 2.471(4) 2_557 ?
Nd1 O1 2.526(5) . ?
Nd1 O4 2.540(4) 2_657 ?
Nd1 O10 2.563(4) . ?
Nd1 O9 2.572(4) . ?
Nd1 O4 2.648(5) 1_565 ?
Nd1 Nd2 4.0619(6) . ?
Nd2 O5 2.408(5) . ?
Nd2 O11 2.448(5) 1_655 ?
Nd2 O3 2.465(4) . ?
Nd2 O7 2.486(5) . ?
Nd2 O8 2.491(5) 2_656 ?
Nd2 O9 2.504(4) 1_655 ?
Nd2 O13 2.516(5) . ?
Nd2 O12 2.533(5) . ?
Nd2 O1 2.653(4) . ?
Nd2 N1 2.887(7) 1_655 ?
O1 C1 1.266(7) . ?
O2 C1 1.243(8) . ?
O2 Nd1 2.471(4) 2_557 ?
O3 C2 1.241(8) . ?
O4 C2 1.264(7) . ?
O4 Nd1 2.540(4) 2_657 ?
O4 Nd1 2.648(4) 1_545 ?
O5 C3 1.259(8) . ?
O6 C3 1.243(8) . ?
O6 Nd1 2.454(4) 1_545 ?
O7 C4 1.246(8) . ?
O8 C4 1.258(8) . ?
O8 Nd2 2.491(5) 2_656 ?
O9 N1 1.286(7) . ?
O9 Nd2 2.504(4) 1_455 ?
O10 N1 1.279(7) . ?
O10 Nd1 2.449(4) 2_567 ?
O11 N1 1.287(7) . ?
O11 Nd1 2.417(4) 1_455 ?
O11 Nd2 2.448(5) 1_455 ?
N1 Nd2 2.887(7) 1_455 ?
O12 H12A 0.8455 . ?
O13 H13A 0.8504 . ?
O13 H13B 0.8509 . ?
C1 C1 1.565(12) 2_557 ?
C2 C3 1.545(10) . ?
C4 C4 1.550(14) 2_656 ?
O15 O15 0.99(2) 2_566 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 Nd1 Nd2 O5 166.5(2) 1_655 . . . ?
O6 Nd1 Nd2 O5 -119.92(16) 1_565 . . . ?
O10 Nd1 Nd2 O5 114.7(3) 2_567 . . . ?
O2 Nd1 Nd2 O5 29.40(16) 2_557 . . . ?
O1 Nd1 Nd2 O5 23.14(19) . . . . ?
O4 Nd1 Nd2 O5 108.65(15) 2_657 . . . ?
O10 Nd1 Nd2 O5 -59.97(19) . . . . ?
O9 Nd1 Nd2 O5 -41.03(15) . . . . ?
O4 Nd1 Nd2 O5 176.46(14) 1_565 . . . ?
O6 Nd1 Nd2 O11 73.6(2) 1_565 . . 1_655 ?
O10 Nd1 Nd2 O11 -51.8(4) 2_567 . . 1_655 ?
O2 Nd1 Nd2 O11 -137.1(2) 2_557 . . 1_655 ?
O1 Nd1 Nd2 O11 -143.4(3) . . . 1_655 ?
O4 Nd1 Nd2 O11 -57.9(2) 2_657 . . 1_655 ?
O10 Nd1 Nd2 O11 133.5(2) . . . 1_655 ?
O9 Nd1 Nd2 O11 152.5(2) . . . 1_655 ?
O4 Nd1 Nd2 O11 10.0(2) 1_565 . . 1_655 ?
O11 Nd1 Nd2 O3 96.5(2) 1_655 . . . ?
O6 Nd1 Nd2 O3 170.03(15) 1_565 . . . ?
O10 Nd1 Nd2 O3 44.6(3) 2_567 . . . ?
O2 Nd1 Nd2 O3 -40.65(16) 2_557 . . . ?
O1 Nd1 Nd2 O3 -46.91(19) . . . . ?
O4 Nd1 Nd2 O3 38.60(15) 2_657 . . . ?
O10 Nd1 Nd2 O3 -130.03(19) . . . . ?
O9 Nd1 Nd2 O3 -111.08(15) . . . . ?
O4 Nd1 Nd2 O3 106.41(14) 1_565 . . . ?
O11 Nd1 Nd2 O7 -43.1(2) 1_655 . . . ?
O6 Nd1 Nd2 O7 30.46(17) 1_565 . . . ?
O10 Nd1 Nd2 O7 -95.0(3) 2_567 . . . ?
O2 Nd1 Nd2 O7 179.78(16) 2_557 . . . ?
O1 Nd1 Nd2 O7 173.5(2) . . . . ?
O4 Nd1 Nd2 O7 -100.97(16) 2_657 . . . ?
O10 Nd1 Nd2 O7 90.4(2) . . . . ?
O9 Nd1 Nd2 O7 109.35(16) . . . . ?
O4 Nd1 Nd2 O7 -33.16(16) 1_565 . . . ?
O11 Nd1 Nd2 O8 -108.8(2) 1_655 . . 2_656 ?
O6 Nd1 Nd2 O8 -35.24(17) 1_565 . . 2_656 ?
O10 Nd1 Nd2 O8 -160.7(3) 2_567 . . 2_656 ?
O2 Nd1 Nd2 O8 114.08(17) 2_557 . . 2_656 ?
O1 Nd1 Nd2 O8 107.8(2) . . . 2_656 ?
O4 Nd1 Nd2 O8 -166.67(16) 2_657 . . 2_656 ?
O10 Nd1 Nd2 O8 24.7(2) . . . 2_656 ?
O9 Nd1 Nd2 O8 43.65(16) . . . 2_656 ?
O4 Nd1 Nd2 O8 -98.86(16) 1_565 . . 2_656 ?
O11 Nd1 Nd2 O9 25.6(2) 1_655 . . 1_655 ?
O6 Nd1 Nd2 O9 99.17(15) 1_565 . . 1_655 ?
O10 Nd1 Nd2 O9 -26.2(3) 2_567 . . 1_655 ?
O2 Nd1 Nd2 O9 -111.50(15) 2_557 . . 1_655 ?
O1 Nd1 Nd2 O9 -117.77(18) . . . 1_655 ?
O4 Nd1 Nd2 O9 -32.26(14) 2_657 . . 1_655 ?
O10 Nd1 Nd2 O9 159.12(18) . . . 1_655 ?
O9 Nd1 Nd2 O9 178.06(19) . . . 1_655 ?
O4 Nd1 Nd2 O9 35.55(13) 1_565 . . 1_655 ?
O11 Nd1 Nd2 O13 21.0(4) 1_655 . . . ?
O6 Nd1 Nd2 O13 94.6(3) 1_565 . . . ?
O10 Nd1 Nd2 O13 -30.8(5) 2_567 . . . ?
O2 Nd1 Nd2 O13 -116.1(3) 2_557 . . . ?
O1 Nd1 Nd2 O13 -122.3(4) . . . . ?
O4 Nd1 Nd2 O13 -36.8(3) 2_657 . . . ?
O10 Nd1 Nd2 O13 154.5(4) . . . . ?
O9 Nd1 Nd2 O13 173.5(3) . . . . ?
O4 Nd1 Nd2 O13 31.0(3) 1_565 . . . ?
O11 Nd1 Nd2 O12 -113.9(2) 1_655 . . . ?
O6 Nd1 Nd2 O12 -40.33(19) 1_565 . . . ?
O10 Nd1 Nd2 O12 -165.8(3) 2_567 . . . ?
O2 Nd1 Nd2 O12 108.99(19) 2_557 . . . ?
O1 Nd1 Nd2 O12 102.7(2) . . . . ?
O4 Nd1 Nd2 O12 -171.76(18) 2_657 . . . ?
O10 Nd1 Nd2 O12 19.6(2) . . . . ?
O9 Nd1 Nd2 O12 38.56(18) . . . . ?
O4 Nd1 Nd2 O12 -103.95(18) 1_565 . . . ?
O11 Nd1 Nd2 O1 143.4(3) 1_655 . . . ?
O6 Nd1 Nd2 O1 -143.06(19) 1_565 . . . ?
O10 Nd1 Nd2 O1 91.5(3) 2_567 . . . ?
O2 Nd1 Nd2 O1 6.26(19) 2_557 . . . ?
O4 Nd1 Nd2 O1 85.51(18) 2_657 . . . ?
O10 Nd1 Nd2 O1 -83.1(2) . . . . ?
O9 Nd1 Nd2 O1 -64.17(18) . . . . ?
O4 Nd1 Nd2 O1 153.32(18) 1_565 . . . ?
O11 Nd1 Nd2 N1 16.9(2) 1_655 . . 1_655 ?
O6 Nd1 Nd2 N1 90.43(17) 1_565 . . 1_655 ?
O10 Nd1 Nd2 N1 -35.0(3) 2_567 . . 1_655 ?
O2 Nd1 Nd2 N1 -120.25(17) 2_557 . . 1_655 ?
O1 Nd1 Nd2 N1 -126.5(2) . . . 1_655 ?
O4 Nd1 Nd2 N1 -41.01(16) 2_657 . . 1_655 ?
O10 Nd1 Nd2 N1 150.4(2) . . . 1_655 ?
O9 Nd1 Nd2 N1 169.31(16) . . . 1_655 ?
O4 Nd1 Nd2 N1 26.81(16) 1_565 . . 1_655 ?
O11 Nd1 O1 C1 157.4(5) 1_655 . . . ?
O6 Nd1 O1 C1 -135.8(4) 1_565 . . . ?
O10 Nd1 O1 C1 29.1(5) 2_567 . . . ?
O2 Nd1 O1 C1 4.8(4) 2_557 . . . ?
O4 Nd1 O1 C1 86.9(5) 2_657 . . . ?
O10 Nd1 O1 C1 -52.7(5) . . . . ?
O9 Nd1 O1 C1 -71.3(4) . . . . ?
O4 Nd1 O1 C1 137.8(4) 1_565 . . . ?
Nd2 Nd1 O1 C1 178.2(5) . . . . ?
O11 Nd1 O1 Nd2 -20.75(14) 1_655 . . . ?
O6 Nd1 O1 Nd2 46.1(2) 1_565 . . . ?
O10 Nd1 O1 Nd2 -149.10(16) 2_567 . . . ?
O2 Nd1 O1 Nd2 -173.3(2) 2_557 . . . ?
O4 Nd1 O1 Nd2 -91.21(15) 2_657 . . . ?
O10 Nd1 O1 Nd2 129.10(15) . . . . ?
O9 Nd1 O1 Nd2 110.53(16) . . . . ?
O4 Nd1 O1 Nd2 -40.4(2) 1_565 . . . ?
O5 Nd2 O1 C1 22.9(6) . . . . ?
O11 Nd2 O1 C1 -156.8(6) 1_655 . . . ?
O3 Nd2 O1 C1 -44.4(6) . . . . ?
O7 Nd2 O1 C1 173.2(6) . . . . ?
O8 Nd2 O1 C1 85.9(6) 2_656 . . . ?
O9 Nd2 O1 C1 -114.9(6) 1_655 . . . ?
O13 Nd2 O1 C1 -35.3(7) . . . . ?
O12 Nd2 O1 C1 129.7(6) . . . . ?
N1 Nd2 O1 C1 -134.9(6) 1_655 . . . ?
Nd1 Nd2 O1 C1 -177.6(7) . . . . ?
O5 Nd2 O1 Nd1 -159.44(17) . . . . ?
O11 Nd2 O1 Nd1 20.86(14) 1_655 . . . ?
O3 Nd2 O1 Nd1 133.25(18) . . . . ?
O7 Nd2 O1 Nd1 -9.2(3) . . . . ?
O8 Nd2 O1 Nd1 -96.4(2) 2_656 . . . ?
O9 Nd2 O1 Nd1 62.67(16) 1_655 . . . ?
O13 Nd2 O1 Nd1 142.3(3) . . . . ?
O12 Nd2 O1 Nd1 -52.70(17) . . . . ?
N1 Nd2 O1 Nd1 42.73(17) 1_655 . . . ?
O5 Nd2 O3 C2 -2.4(4) . . . . ?
O11 Nd2 O3 C2 146.3(4) 1_655 . . . ?
O7 Nd2 O3 C2 -131.5(4) . . . . ?
O8 Nd2 O3 C2 -38.9(5) 2_656 . . . ?
O9 Nd2 O3 C2 -170.6(5) 1_655 . . . ?
O13 Nd2 O3 C2 -89.9(5) . . . . ?
O12 Nd2 O3 C2 76.9(5) . . . . ?
O1 Nd2 O3 C2 85.2(5) . . . . ?
N1 Nd2 O3 C2 167.6(5) 1_655 . . . ?
Nd1 Nd2 O3 C2 112.2(4) . . . . ?
O11 Nd2 O5 C3 -76.0(6) 1_655 . . . ?
O3 Nd2 O5 C3 2.8(4) . . . . ?
O7 Nd2 O5 C3 132.4(5) . . . . ?
O8 Nd2 O5 C3 154.3(5) 2_656 . . . ?
O9 Nd2 O5 C3 19.9(6) 1_655 . . . ?
O13 Nd2 O5 C3 77.4(5) . . . . ?
O12 Nd2 O5 C3 -137.4(5) . . . . ?
O1 Nd2 O5 C3 -76.5(5) . . . . ?
N1 Nd2 O5 C3 -20.2(7) 1_655 . . . ?
Nd1 Nd2 O5 C3 -90.4(5) . . . . ?
O5 Nd2 O7 C4 22.9(8) . . . . ?
O11 Nd2 O7 C4 -142.4(7) 1_655 . . . ?
O3 Nd2 O7 C4 122.3(6) . . . . ?
O8 Nd2 O7 C4 -0.2(6) 2_656 . . . ?
O9 Nd2 O7 C4 162.2(7) 1_655 . . . ?
O13 Nd2 O7 C4 80.8(7) . . . . ?
O12 Nd2 O7 C4 -75.5(7) . . . . ?
O1 Nd2 O7 C4 -114.0(6) . . . . ?
N1 Nd2 O7 C4 -169.8(7) 1_655 . . . ?
Nd1 Nd2 O7 C4 -119.6(6) . . . . ?
O11 Nd1 O9 N1 -146.4(3) 1_655 . . . ?
O6 Nd1 O9 N1 -70.0(3) 1_565 . . . ?
O10 Nd1 O9 N1 25.3(4) 2_567 . . . ?
O2 Nd1 O9 N1 90.8(3) 2_557 . . . ?
O1 Nd1 O9 N1 160.0(3) . . . . ?
O4 Nd1 O9 N1 113.4(4) 2_657 . . . ?
O10 Nd1 O9 N1 0.4(3) . . . . ?
O4 Nd1 O9 N1 -50.7(4) 1_565 . . . ?
Nd2 Nd1 O9 N1 -163.5(3) . . . . ?
O11 Nd1 O9 Nd2 30.3(13) 1_655 . . 1_455 ?
O6 Nd1 O9 Nd2 106.8(13) 1_565 . . 1_455 ?
O10 Nd1 O9 Nd2 -158.0(12) 2_567 . . 1_455 ?
O2 Nd1 O9 Nd2 -92.4(13) 2_557 . . 1_455 ?
O1 Nd1 O9 Nd2 -23.3(13) . . . 1_455 ?
O4 Nd1 O9 Nd2 -69.9(13) 2_657 . . 1_455 ?
O10 Nd1 O9 Nd2 177.1(14) . . . 1_455 ?
O4 Nd1 O9 Nd2 126.0(12) 1_565 . . 1_455 ?
Nd2 Nd1 O9 Nd2 13.2(13) . . . 1_455 ?
O11 Nd1 O10 N1 80.5(5) 1_655 . . . ?
O6 Nd1 O10 N1 93.2(4) 1_565 . . . ?
O10 Nd1 O10 N1 -153.6(5) 2_567 . . . ?
O2 Nd1 O10 N1 -75.2(4) 2_557 . . . ?
O1 Nd1 O10 N1 -23.6(4) . . . . ?
O4 Nd1 O10 N1 -139.8(3) 2_657 . . . ?
O9 Nd1 O10 N1 -0.4(3) . . . . ?
O4 Nd1 O10 N1 149.3(3) 1_565 . . . ?
Nd2 Nd1 O10 N1 24.3(4) . . . . ?
O11 Nd1 O10 Nd1 -125.9(3) 1_655 . . 2_567 ?
O6 Nd1 O10 Nd1 -113.2(2) 1_565 . . 2_567 ?
O10 Nd1 O10 Nd1 0.0 2_567 . . 2_567 ?
O2 Nd1 O10 Nd1 78.3(2) 2_557 . . 2_567 ?
O1 Nd1 O10 Nd1 129.96(18) . . . 2_567 ?
O4 Nd1 O10 Nd1 13.8(3) 2_657 . . 2_567 ?
O9 Nd1 O10 Nd1 153.2(3) . . . 2_567 ?
O4 Nd1 O10 Nd1 -57.2(2) 1_565 . . 2_567 ?
Nd2 Nd1 O10 Nd1 177.87(6) . . . 2_567 ?
Nd1 O10 N1 O9 -143.1(5) 2_567 . . . ?
Nd1 O10 N1 O9 0.7(6) . . . . ?
Nd1 O10 N1 O11 37.9(9) 2_567 . . . ?
Nd1 O10 N1 O11 -178.4(5) . . . . ?
Nd1 O10 N1 Nd2 -134(23) 2_567 . . 1_455 ?
Nd1 O10 N1 Nd2 10(24) . . . 1_455 ?
Nd2 O9 N1 O10 179.8(5) 1_455 . . . ?
Nd1 O9 N1 O10 -0.7(6) . . . . ?
Nd2 O9 N1 O11 -1.1(5) 1_455 . . . ?
Nd1 O9 N1 O11 178.4(4) . . . . ?
Nd1 O9 N1 Nd2 179.5(2) . . . 1_455 ?
Nd1 O11 N1 O10 -46.4(9) 1_455 . . . ?
Nd2 O11 N1 O10 -179.8(5) 1_455 . . . ?
Nd1 O11 N1 O9 134.6(5) 1_455 . . . ?
Nd2 O11 N1 O9 1.1(5) 1_455 . . . ?
Nd1 O11 N1 Nd2 133.4(6) 1_455 . . 1_455 ?
Nd1 O2 C1 O1 175.4(5) 2_557 . . . ?
Nd1 O2 C1 C1 -4.9(9) 2_557 . . 2_557 ?
Nd1 O1 C1 O2 175.4(5) . . . . ?
Nd2 O1 C1 O2 -7.3(11) . . . . ?
Nd1 O1 C1 C1 -4.4(9) . . . 2_557 ?
Nd2 O1 C1 C1 173.0(4) . . . 2_557 ?
Nd2 O3 C2 O4 -179.2(5) . . . . ?
Nd2 O3 C2 C3 1.9(7) . . . . ?
Nd1 O4 C2 O3 -10.9(10) 2_657 . . . ?
Nd1 O4 C2 O3 167.8(5) 1_545 . . . ?
Nd1 O4 C2 C3 168.0(4) 2_657 . . . ?
Nd1 O4 C2 C3 -13.3(7) 1_545 . . . ?
Nd1 O6 C3 O5 -167.3(5) 1_545 . . . ?
Nd1 O6 C3 C2 12.6(8) 1_545 . . . ?
Nd2 O5 C3 O6 177.0(5) . . . . ?
Nd2 O5 C3 C2 -2.9(7) . . . . ?
O3 C2 C3 O6 -179.3(6) . . . . ?
O4 C2 C3 O6 1.7(8) . . . . ?
O3 C2 C3 O5 0.6(8) . . . . ?
O4 C2 C3 O5 -178.4(5) . . . . ?
Nd2 O7 C4 O8 -179.9(7) . . . . ?
Nd2 O7 C4 C4 0.3(12) . . . 2_656 ?
Nd2 O8 C4 O7 -179.8(7) 2_656 . . . ?
Nd2 O8 C4 C4 0.1(12) 2_656 . . 2_656 ?
