#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/96/2209695.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_2209695
loop_
_publ_author_name
'Rohde, Alexander'
'Urland, Werner'
_publ_section_title
catena-Poly[[(2,2'-bipyridine-κ²N,N')neodymium(III)]-μ-dichloroacetato-1κ²O:O':2κO-di-μ-dichloroacetato-κ⁴O:O']
_journal_coeditor_code           WW2021
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1618
_journal_page_last               m1619
_journal_paper_doi               10.1107/S1600536806022872
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Nd (C2 H Cl2 O2)3 (C10 H8 N2)]'
_chemical_formula_moiety         'C16 H11 Cl6 N2 Nd O6'
_chemical_formula_sum            'C16 H11 Cl6 N2 Nd O6'
_chemical_formula_weight         684.21
_chemical_name_systematic
;
catena-Poly[[(2,2'-bipyridine-κ²N,N')neodymium(III)]-μ-dichloroacetato-
1κ²O,O':2\kO-di-μ-dichloroacetato-κ⁴O:O'-[(2,2'-
bipyridine-κ²N,N')neodymium(III)]-di-μ-dichloroacetato-κ⁴O:O']
;
_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
_cell_angle_alpha                109.336(11)
_cell_angle_beta                 104.427(11)
_cell_angle_gamma                102.457(11)
_cell_formula_units_Z            2
_cell_length_a                   8.8492(8)
_cell_length_b                   12.2399(12)
_cell_length_c                   12.3403(12)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.0
_cell_volume                     1154.6(3)
_computing_cell_refinement       'IPDS Software'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS Software'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Stoe IPDS area-detector'
_diffrn_measurement_method       φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16610
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.24
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.978
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.766
_refine_diff_density_min         -1.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0442P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                3542
_reflns_number_total             4248
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ww2021.cif
_cod_data_source_block           I
_cod_database_code               2209695
_cod_database_fobs_code          2209695
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 0.34649(3) 0.11522(2) 0.00876(2) 0.01886(8) Uani d . 1
O O11 0.6529(5) 0.0814(3) -0.0029(3) 0.0336(8) Uani d . 1
O O12 0.5965(4) 0.2458(3) -0.0123(4) 0.0347(8) Uani d . 1
C C11 0.6839(6) 0.1782(4) -0.0204(4) 0.0278(10) Uani d . 1
C C12 0.8309(6) 0.2043(5) -0.0616(5) 0.0364(12) Uani d . 1
H H12 0.9012 0.1569 -0.0412 0.044 Uiso calc R 1
Cl Cl11 0.94692(19) 0.36060(15) 0.0109(2) 0.0673(5) Uani d . 1
Cl Cl12 0.7547(3) 0.1566(2) -0.22212(17) 0.0720(5) Uani d . 1
O O21 0.0547(4) 0.0074(3) -0.1113(3) 0.0318(8) Uani d . 1
O O22 0.1946(4) 0.1187(3) 0.1491(3) 0.0397(9) Uani d . 1
C C21 -0.0683(6) -0.0873(4) -0.1730(4) 0.0279(10) Uani d . 1
C C22 -0.0590(7) -0.1707(5) -0.2928(5) 0.0446(14) Uani d . 1
H H22 0.0443 -0.1324 -0.3011 0.054 Uiso calc R 1
Cl Cl21 -0.2250(3) -0.1876(3) -0.41739(15) 0.0987(8) Uani d . 1
Cl Cl22 -0.0607(5) -0.3126(2) -0.2929(3) 0.1287(12) Uani d . 1
O O31 0.5378(4) 0.1479(3) 0.2038(3) 0.0342(8) Uani d . 1
O O32 0.3398(4) -0.0038(3) -0.1994(3) 0.0308(8) Uani d . 1
C C31 0.6073(6) 0.0862(5) 0.2500(4) 0.0288(11) Uani d . 1
C C32 0.6222(7) 0.1183(6) 0.3844(5) 0.0457(15) Uani d . 1
H H32 0.5109 0.1082 0.3882 0.055 Uiso calc R 1
Cl Cl31 0.7028(3) 0.0244(2) 0.44699(16) 0.0788(6) Uani d . 1
Cl Cl32 0.7419(3) 0.2730(2) 0.47433(16) 0.0973(8) Uani d . 1
N N1 0.3993(5) 0.3470(4) 0.1385(4) 0.0312(9) Uani d . 1
N N2 0.2472(5) 0.2457(4) -0.1057(4) 0.0286(9) Uani d . 1
C C1 0.4641(8) 0.3928(5) 0.2607(5) 0.0436(14) Uani d . 1
H H1 0.4910 0.3413 0.2977 0.052 Uiso calc R 1
C C2 0.4930(9) 0.5144(5) 0.3348(6) 0.0527(16) Uani d . 1
H H2 0.5395 0.5436 0.4195 0.063 Uiso calc R 1
C C3 0.4521(8) 0.5899(5) 0.2811(6) 0.0528(17) Uani d . 1
H H3 0.4692 0.6713 0.3291 0.063 Uiso calc R 1
C C4 0.3854(7) 0.5453(5) 0.1561(6) 0.0427(14) Uani d . 1
H H4 0.3566 0.5958 0.1183 0.051 Uiso calc R 1
C C5 0.3611(6) 0.4224(4) 0.0859(5) 0.0293(11) Uani d . 1
C C6 0.2876(6) 0.3683(4) -0.0482(5) 0.0277(10) Uani d . 1
C C7 0.2536(7) 0.4387(5) -0.1148(6) 0.0407(13) Uani d . 1
H H7 0.2861 0.5235 -0.0747 0.049 Uiso calc R 1
C C8 0.1723(8) 0.3823(6) -0.2390(6) 0.0476(15) Uani d . 1
H H8 0.1469 0.4279 -0.2838 0.057 Uiso calc R 1
C C9 0.1291(7) 0.2572(6) -0.2961(5) 0.0458(14) Uani d . 1
H H9 0.0732 0.2166 -0.3802 0.055 Uiso calc R 1
C C10 0.1697(7) 0.1929(5) -0.2273(5) 0.0386(13) Uani d . 1
H H10 0.1419 0.1084 -0.2670 0.046 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
_geom_angle_publ_flag
O11 Nd1 O31 2_655 . 72.82(12) no
O11 Nd1 O21 2_655 . 83.35(12) no
O31 Nd1 O21 . . 137.38(13) no
O11 Nd1 O22 2_655 . 85.87(13) no
O31 Nd1 O22 . . 72.01(12) no
O21 Nd1 O22 . . 71.48(11) no
O11 Nd1 O32 2_655 . 74.43(12) no
O31 Nd1 O32 . . 128.20(11) no
O21 Nd1 O32 . . 75.21(11) no
O22 Nd1 O32 . . 142.92(12) no
O11 Nd1 O12 2_655 . 117.25(11) no
O31 Nd1 O12 . . 85.10(13) no
O21 Nd1 O12 . . 137.52(12) no
O22 Nd1 O12 . . 141.24(11) no
O32 Nd1 O12 . . 75.66(12) no
O11 Nd1 N2 2_655 . 148.55(12) no
O31 Nd1 N2 . . 138.39(12) no
O21 Nd1 N2 . . 73.29(12) no
O22 Nd1 N2 . . 105.65(13) no
O32 Nd1 N2 . . 79.37(11) no
O12 Nd1 N2 . . 71.46(12) no
O11 Nd1 N1 2_655 . 148.84(13) no
O31 Nd1 N1 . . 78.42(12) no
O21 Nd1 N1 . . 111.26(12) no
O22 Nd1 N1 . . 73.93(13) no
O32 Nd1 N1 . . 134.88(13) no
O12 Nd1 N1 . . 71.03(12) no
N2 Nd1 N1 . . 61.81(12) no
O11 Nd1 O11 2_655 . 69.80(13) no
O31 Nd1 O11 . . 66.32(11) no
O21 Nd1 O11 . . 136.57(10) no
O22 Nd1 O11 . . 136.21(11) no
O32 Nd1 O11 . . 65.21(10) no
O12 Nd1 O11 . . 47.65(9) no
N2 Nd1 O11 . . 114.12(11) no
N1 Nd1 O11 . . 109.17(11) no
O11 Nd1 C11 2_655 . 93.74(13) no
O31 Nd1 C11 . . 76.31(13) no
O21 Nd1 C11 . . 141.38(12) no
O22 Nd1 C11 . . 146.94(12) no
O32 Nd1 C11 . . 67.00(12) no
O12 Nd1 C11 . . 23.52(11) no
N2 Nd1 C11 . . 91.75(13) no
N1 Nd1 C11 . . 90.84(13) no
O11 Nd1 C11 . . 24.25(11) no
C11 O11 Nd1 . 2_655 160.6(3) no
C11 O11 Nd1 . . 86.8(3) no
Nd1 O11 Nd1 2_655 . 110.20(13) no
C11 O12 Nd1 . . 101.4(3) no
O12 C11 O11 . . 123.5(5) no
O12 C11 C12 . . 121.0(4) no
O11 C11 C12 . . 115.4(4) no
O12 C11 Nd1 . . 55.0(2) no
O11 C11 Nd1 . . 68.9(3) no
C12 C11 Nd1 . . 168.2(3) no
C11 C12 Cl11 . . 110.9(4) no
C11 C12 Cl12 . . 107.8(4) no
Cl11 C12 Cl12 . . 110.6(3) no
C11 C12 H12 . . 109.2 no
Cl11 C12 H12 . . 109.2 no
Cl12 C12 H12 . . 109.2 no
C21 O21 Nd1 . . 153.1(3) no
C21 O22 Nd1 2 . 152.9(3) no
O22 C21 O21 2 . 127.8(4) no
O22 C21 C22 2 . 117.7(4) no
O21 C21 C22 . . 114.4(5) no
C21 C22 Cl22 . . 110.9(5) no
C21 C22 Cl21 . . 109.9(4) no
Cl22 C22 Cl21 . . 110.3(3) no
C21 C22 H22 . . 108.6 no
Cl22 C22 H22 . . 108.6 no
Cl21 C22 H22 . . 108.6 no
C31 O31 Nd1 . . 137.6(3) no
C31 O32 Nd1 2_655 . 138.4(3) no
O32 C31 O31 2_655 . 128.0(4) no
O32 C31 C32 2_655 . 118.6(4) no
O31 C31 C32 . . 113.4(4) no
C31 C32 Cl32 . . 109.9(5) no
C31 C32 Cl31 . . 114.1(4) no
Cl32 C32 Cl31 . . 109.9(3) no
C31 C32 H32 . . 107.5 no
Cl32 C32 H32 . . 107.5 no
Cl31 C32 H32 . . 107.5 no
C1 N1 C5 . . 118.1(4) no
C1 N1 Nd1 . . 119.9(3) no
C5 N1 Nd1 . . 121.9(3) no
C10 N2 C6 . . 118.3(4) no
C10 N2 Nd1 . . 119.6(3) no
C6 N2 Nd1 . . 121.7(3) no
N1 C1 C2 . . 122.8(5) no
N1 C1 H1 . . 118.6 no
C2 C1 H1 . . 118.6 no
C3 C2 C1 . . 118.9(6) no
C3 C2 H2 . . 120.6 no
C1 C2 H2 . . 120.6 no
C2 C3 C4 . . 119.6(5) no
C2 C3 H3 . . 120.2 no
C4 C3 H3 . . 120.2 no
C3 C4 C5 . . 119.1(5) no
C3 C4 H4 . . 120.4 no
C5 C4 H4 . . 120.4 no
N1 C5 C4 . . 121.6(5) no
N1 C5 C6 . . 116.6(4) no
C4 C5 C6 . . 121.8(5) no
N2 C6 C7 . . 120.7(5) no
N2 C6 C5 . . 117.0(4) no
C7 C6 C5 . . 122.3(4) no
C8 C7 C6 . . 119.9(5) no
C8 C7 H7 . . 120.1 no
C6 C7 H7 . . 120.1 no
C7 C8 C9 . . 118.8(5) no
C7 C8 H8 . . 120.6 no
C9 C8 H8 . . 120.6 no
C10 C9 C8 . . 119.0(5) no
C10 C9 H9 . . 120.5 no
C8 C9 H9 . . 120.5 no
N2 C10 C9 . . 123.3(5) no
N2 C10 H10 . . 118.4 no
C9 C10 H10 . . 118.4 no
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 O11 2_655 2.385(3) yes
Nd1 O31 . 2.421(3) yes
Nd1 O21 . 2.436(3) yes
Nd1 O22 . 2.438(4) yes
Nd1 O32 . 2.476(3) yes
Nd1 O12 . 2.559(4) yes
Nd1 N2 . 2.607(4) yes
Nd1 N1 . 2.622(4) yes
Nd1 O11 . 2.860(4) yes
Nd1 C11 . 3.061(5) no
O11 C11 . 1.259(6) no
O11 Nd1 2_655 2.385(3) no
O12 C11 . 1.246(5) no
C11 C12 . 1.519(7) no
C12 Cl11 . 1.754(6) no
C12 Cl12 . 1.766(6) no
C12 H12 . 0.9800 no
O21 C21 . 1.252(6) no
O22 C21 2 1.240(6) no
C21 O22 2 1.240(6) no
C21 C22 . 1.527(7) no
C22 Cl22 . 1.733(7) no
C22 Cl21 . 1.760(6) no
C22 H22 . 0.9800 no
O31 C31 . 1.258(6) no
O32 C31 2_655 1.249(5) no
C31 O32 2_655 1.249(5) no
C31 C32 . 1.537(7) no
C32 Cl32 . 1.759(7) no
C32 Cl31 . 1.759(6) no
C32 H32 . 0.9800 no
N1 C1 . 1.337(7) no
N1 C5 . 1.346(6) no
N2 C10 . 1.339(6) no
N2 C6 . 1.349(6) no
C1 C2 . 1.391(7) no
C1 H1 . 0.9300 no
C2 C3 . 1.362(9) no
C2 H2 . 0.9300 no
C3 C4 . 1.370(9) no
C3 H3 . 0.9300 no
C4 C5 . 1.401(7) no
C4 H4 . 0.9300 no
C5 C6 . 1.467(7) no
C6 C7 . 1.401(7) no
C7 C8 . 1.371(9) no
C7 H7 . 0.9300 no
C8 C9 . 1.374(9) no
C8 H8 . 0.9300 no
C9 C10 . 1.372(8) no
C9 H9 . 0.9300 no
C10 H10 . 0.9300 no
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
_geom_torsion_publ_flag
O11 Nd1 O11 C11 2_655 . 170.4(3) no
O31 Nd1 O11 C11 . . -110.1(3) no
O21 Nd1 O11 C11 . . 115.0(3) no
O22 Nd1 O11 C11 . . -129.3(3) no
O32 Nd1 O11 C11 . . 88.7(3) no
O12 Nd1 O11 C11 . . -4.3(3) no
N2 Nd1 O11 C11 . . 24.1(3) no
N1 Nd1 O11 C11 . . -42.8(3) no
O11 Nd1 O11 Nd1 2_655 2_655 0.0 no
O31 Nd1 O11 Nd1 . 2_655 79.49(15) no
O21 Nd1 O11 Nd1 . 2_655 -55.4(2) no
O22 Nd1 O11 Nd1 . 2_655 60.4(2) no
O32 Nd1 O11 Nd1 . 2_655 -81.66(14) no
O12 Nd1 O11 Nd1 . 2_655 -174.6(2) no
N2 Nd1 O11 Nd1 . 2_655 -146.23(13) no
N1 Nd1 O11 Nd1 . 2_655 146.87(14) no
C11 Nd1 O11 Nd1 . 2_655 -170.4(3) no
O11 Nd1 O12 C11 2_655 . -1.3(3) no
O31 Nd1 O12 C11 . . 66.5(3) no
O21 Nd1 O12 C11 . . -113.0(3) no
O22 Nd1 O12 C11 . . 119.5(3) no
O32 Nd1 O12 C11 . . -65.0(3) no
N2 Nd1 O12 C11 . . -148.4(3) no
N1 Nd1 O12 C11 . . 146.0(3) no
O11 Nd1 O12 C11 . . 4.4(3) no
Nd1 O12 C11 O11 . . -8.9(5) no
Nd1 O12 C11 C12 . . 166.8(4) no
Nd1 O11 C11 O12 2_655 . 159.6(7) no
Nd1 O11 C11 O12 . . 7.8(5) no
Nd1 O11 C11 C12 2_655 . -16.2(12) no
Nd1 O11 C11 C12 . . -168.1(4) no
Nd1 O11 C11 Nd1 2_655 . 151.9(10) no
O11 Nd1 C11 O12 2_655 . 178.9(3) no
O31 Nd1 C11 O12 . . -109.8(3) no
O21 Nd1 C11 O12 . . 94.8(3) no
O22 Nd1 C11 O12 . . -93.0(4) no
O32 Nd1 C11 O12 . . 107.5(3) no
N2 Nd1 C11 O12 . . 29.8(3) no
N1 Nd1 C11 O12 . . -32.0(3) no
O11 Nd1 C11 O12 . . -172.1(5) no
O11 Nd1 C11 O11 2_655 . -9.1(3) no
O31 Nd1 C11 O11 . . 62.2(3) no
O21 Nd1 C11 O11 . . -93.1(3) no
O22 Nd1 C11 O11 . . 79.1(4) no
O32 Nd1 C11 O11 . . -80.4(3) no
O12 Nd1 C11 O11 . . 172.1(5) no
N2 Nd1 C11 O11 . . -158.1(3) no
N1 Nd1 C11 O11 . . 140.1(3) no
O11 Nd1 C11 C12 2_655 . 105.0(16) no
O31 Nd1 C11 C12 . . 176.3(16) no
O21 Nd1 C11 C12 . . 20.9(17) no
O22 Nd1 C11 C12 . . -166.9(15) no
O32 Nd1 C11 C12 . . 33.6(16) no
O12 Nd1 C11 C12 . . -73.9(16) no
N2 Nd1 C11 C12 . . -44.1(16) no
N1 Nd1 C11 C12 . . -105.9(16) no
O11 Nd1 C11 C12 . . 114.0(17) no
O12 C11 C12 Cl11 . . 44.3(6) no
O11 C11 C12 Cl11 . . -139.7(4) no
Nd1 C11 C12 Cl11 . . 111.0(15) no
O12 C11 C12 Cl12 . . -76.9(5) no
O11 C11 C12 Cl12 . . 99.1(4) no
Nd1 C11 C12 Cl12 . . -10.2(18) no
O11 Nd1 O21 C21 2_655 . -11.2(7) no
O31 Nd1 O21 C21 . . -66.7(8) no
O22 Nd1 O21 C21 . . -99.1(7) no
O32 Nd1 O21 C21 . . 64.4(7) no
O12 Nd1 O21 C21 . . 112.5(7) no
N2 Nd1 O21 C21 . . 147.5(8) no
N1 Nd1 O21 C21 . . -162.7(7) no
O11 Nd1 O21 C21 . . 39.8(8) no
C11 Nd1 O21 C21 . . 76.4(8) no
O11 Nd1 O22 C21 2_655 2 -75.7(8) no
O31 Nd1 O22 C21 . 2 -149.0(8) no
O21 Nd1 O22 C21 . 2 8.7(8) no
O32 Nd1 O22 C21 . 2 -18.5(9) no
O12 Nd1 O22 C21 . 2 154.3(7) no
N2 Nd1 O22 C21 . 2 74.5(8) no
N1 Nd1 O22 C21 . 2 128.3(8) no
O11 Nd1 O22 C21 . 2 -130.5(7) no
C11 Nd1 O22 C21 . 2 -166.2(7) no
Nd1 O21 C21 O22 . 2 117.0(7) no
Nd1 O21 C21 C22 . . -64.5(9) no
O22 C21 C22 Cl22 2 . -63.6(6) no
O21 C21 C22 Cl22 . . 117.7(5) no
O22 C21 C22 Cl21 2 . 58.6(6) no
O21 C21 C22 Cl21 . . -120.0(4) no
O11 Nd1 O31 C31 2_655 . 11.9(5) no
O21 Nd1 O31 C31 . . 70.9(5) no
O22 Nd1 O31 C31 . . 103.1(5) no
O32 Nd1 O31 C31 . . -41.2(6) no
O12 Nd1 O31 C31 . . -108.6(5) no
N2 Nd1 O31 C31 . . -163.4(5) no
N1 Nd1 O31 C31 . . 179.8(5) no
O11 Nd1 O31 C31 . . -63.1(5) no
C11 Nd1 O31 C31 . . -86.5(5) no
O11 Nd1 O32 C31 2_655 2_655 -32.3(5) no
O31 Nd1 O32 C31 . 2_655 20.1(6) no
O21 Nd1 O32 C31 . 2_655 -119.4(5) no
O22 Nd1 O32 C31 . 2_655 -92.8(5) no
O12 Nd1 O32 C31 . 2_655 91.9(5) no
N2 Nd1 O32 C31 . 2_655 165.3(5) no
N1 Nd1 O32 C31 . 2_655 135.2(5) no
O11 Nd1 O32 C31 . 2_655 42.3(5) no
C11 Nd1 O32 C31 . 2_655 68.7(5) no
Nd1 O31 C31 O32 . 2_655 36.5(9) no
Nd1 O31 C31 C32 . . -142.1(4) no
O32 C31 C32 Cl32 2_655 . 120.2(5) no
O31 C31 C32 Cl32 . . -61.1(5) no
O32 C31 C32 Cl31 2_655 . -3.9(7) no
O31 C31 C32 Cl31 . . 174.9(4) no
O11 Nd1 N1 C1 2_655 . 5.2(5) no
O31 Nd1 N1 C1 . . -17.6(4) no
O21 Nd1 N1 C1 . . 119.0(4) no
O22 Nd1 N1 C1 . . 56.8(4) no
O32 Nd1 N1 C1 . . -151.0(4) no
O12 Nd1 N1 C1 . . -106.4(4) no
N2 Nd1 N1 C1 . . 175.0(5) no
O11 Nd1 N1 C1 . . -77.3(4) no
C11 Nd1 N1 C1 . . -93.4(4) no
O11 Nd1 N1 C5 2_655 . -173.9(3) no
O31 Nd1 N1 C5 . . 163.3(4) no
O21 Nd1 N1 C5 . . -60.1(4) no
O22 Nd1 N1 C5 . . -122.3(4) no
O32 Nd1 N1 C5 . . 29.9(5) no
O12 Nd1 N1 C5 . . 74.5(4) no
N2 Nd1 N1 C5 . . -4.1(4) no
O11 Nd1 N1 C5 . . 103.6(4) no
C11 Nd1 N1 C5 . . 87.5(4) no
O11 Nd1 N2 C10 2_655 . -9.2(5) no
O31 Nd1 N2 C10 . . 162.1(4) no
O21 Nd1 N2 C10 . . -52.9(4) no
O22 Nd1 N2 C10 . . -117.5(4) no
O32 Nd1 N2 C10 . . 24.7(4) no
O12 Nd1 N2 C10 . . 103.0(4) no
N1 Nd1 N2 C10 . . -179.1(4) no
O11 Nd1 N2 C10 . . 81.2(4) no
C11 Nd1 N2 C10 . . 90.9(4) no
O11 Nd1 N2 C6 2_655 . 178.3(3) no
O31 Nd1 N2 C6 . . -10.4(5) no
O21 Nd1 N2 C6 . . 134.6(4) no
O22 Nd1 N2 C6 . . 69.9(4) no
O32 Nd1 N2 C6 . . -147.8(4) no
O12 Nd1 N2 C6 . . -69.5(4) no
N1 Nd1 N2 C6 . . 8.4(3) no
O11 Nd1 N2 C6 . . -91.3(4) no
C11 Nd1 N2 C6 . . -81.6(4) no
C5 N1 C1 C2 . . 0.1(9) no
Nd1 N1 C1 C2 . . -179.1(5) no
N1 C1 C2 C3 . . 0.8(10) no
C1 C2 C3 C4 . . -0.7(10) no
C2 C3 C4 C5 . . -0.1(10) no
C1 N1 C5 C4 . . -1.0(8) no
Nd1 N1 C5 C4 . . 178.2(4) no
C1 N1 C5 C6 . . -179.0(5) no
Nd1 N1 C5 C6 . . 0.1(6) no
C3 C4 C5 N1 . . 1.0(8) no
C3 C4 C5 C6 . . 178.9(5) no
C10 N2 C6 C7 . . -1.9(7) no
Nd1 N2 C6 C7 . . 170.7(4) no
C10 N2 C6 C5 . . 175.5(4) no
Nd1 N2 C6 C5 . . -11.9(6) no
N1 C5 C6 N2 . . 7.5(6) no
C4 C5 C6 N2 . . -170.5(5) no
N1 C5 C6 C7 . . -175.1(5) no
C4 C5 C6 C7 . . 6.9(8) no
N2 C6 C7 C8 . . 2.7(8) no
C5 C6 C7 C8 . . -174.6(5) no
C6 C7 C8 C9 . . -1.5(9) no
C7 C8 C9 C10 . . -0.5(9) no
C6 N2 C10 C9 . . -0.1(8) no
Nd1 N2 C10 C9 . . -172.8(5) no
C8 C9 C10 N2 . . 1.3(9) no
