#------------------------------------------------------------------------------
#$Date: 2023-03-01 10:15:15 +0200 (Wed, 01 Mar 2023) $
#$Revision: 281187 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/67/8106784.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_8106784
loop_
_publ_author_name
'Zhang, Fan'
'Qu, Ya-Jie'
'Wu, Wen-Hua'
'Deng, Yu-Heng'
_publ_section_title
;
 Crystal structure of a
 poly[bis(3,4,5,6-tetrachlorophthalato)neodym(III)potassium(I)] ---
 4,4′-bipyridine --- water (1/1/5.5)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              57
_journal_page_last               59
_journal_paper_doi               10.1515/ncrs-2014-9125
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C16 H11 Cl8 K Nd O13.5, C10 H8 N2'
_chemical_formula_sum            'C26 H19 Cl8 K N2 Nd O13.5'
_chemical_formula_weight         1043.38
_chemical_name_systematic
;
catena-(μ₃-3,4,5,6-tetrachlorophthalato)-
(μ₂-3,4,5,6-tetrachlorophthalato)-di-(μ₂-aqua)-
tetraaqua-potassium--neodymium(iii) 4,4'-bipyridine solvate 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-05-15
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.53(3)
_cell_angle_beta                 103.28(3)
_cell_angle_gamma                97.89(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6114(17)
_cell_length_b                   12.665(3)
_cell_length_c                   16.997(3)
_cell_measurement_reflns_used    6180
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      1.25
_cell_volume                     1766.7(7)
_computing_cell_refinement       'APEX2 and SAINT (Bruker 2007)'
_computing_data_collection       'APEX2 (Bruker 2007)'
_computing_data_reduction        'SAINT '
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0364
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6180
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    2.260
_exptl_absorpt_correction_T_max  0.5743
_exptl_absorpt_correction_T_min  0.3103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.634
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6180
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0664P)²+1.1337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                5990
_reflns_number_total             6180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2014-9125_suppl.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Triclinic' was changed
to 'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        1766.6(6)
_cod_database_code               8106784
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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 -0.312026(16) 1.318070(11) -0.982877(8) 0.02218(8) Uani 1 1 d . . .
K1 K -0.24352(13) 0.92989(8) -0.94078(7) 0.0634(3) Uani 1 1 d . . .
O1 O -0.5139(4) 1.0253(2) -0.88792(16) 0.0550(7) Uani 1 1 d . . .
O1W O -0.2738(3) 1.16744(19) -1.07868(16) 0.0451(6) Uani 1 1 d . . .
H1WA H -0.2183 1.1661 -1.1141 0.068 Uiso 1 1 d R . .
H1WB H -0.3381 1.1082 -1.0840 0.068 Uiso 1 1 d R . .
O2 O -0.4633(3) 1.1692(2) -0.94295(14) 0.0503(7) Uani 1 1 d . . .
O2W O -0.5672(3) 1.25371(19) -1.09650(13) 0.0370(5) Uani 1 1 d . . .
H2WA H -0.5541 1.2237 -1.1414 0.056 Uiso 1 1 d R . .
H2WB H -0.6430 1.2908 -1.0997 0.056 Uiso 1 1 d R . .
O3 O -0.1128(3) 1.2364(2) -0.89400(15) 0.0461(6) Uani 1 1 d . . .
O3W O -0.0571(3) 1.3745(2) -1.02353(16) 0.0406(5) Uani 1 1 d D . .
H3WA H -0.047(5) 1.424(3) -1.053(2) 0.061 Uiso 1 1 d D . .
H3WB H 0.023(3) 1.341(3) -1.010(3) 0.061 Uiso 1 1 d D . .
O4 O -0.0450(3) 1.10519(19) -0.82571(15) 0.0403(5) Uani 1 1 d . . .
O4W O 0.0490(8) 1.0016(6) -0.9608(5) 0.075(2) Uani 0.50 1 d P . .
O5 O -0.3416(3) 1.46811(18) -1.05478(13) 0.0365(5) Uani 1 1 d . . .
O5W O 0.0337(4) 0.8328(2) -0.84062(16) 0.0536(7) Uani 1 1 d D . .
H5WA H 0.082(6) 0.861(3) -0.7914(12) 0.080 Uiso 1 1 d D . .
H5WB H -0.019(6) 0.7689(18) -0.848(3) 0.080 Uiso 1 1 d D . .
O6 O -0.4709(2) 1.60769(19) -1.06338(13) 0.0356(5) Uani 1 1 d . . .
O6W O -0.1611(3) 0.7568(2) -1.02980(17) 0.0501(6) Uani 1 1 d . . .
H6WA H -0.2423 0.7084 -1.0603 0.075 Uiso 1 1 d R . .
H6WB H -0.1040 0.7791 -1.0611 0.075 Uiso 1 1 d R . .
O7 O -0.8208(3) 1.3689(2) -1.14054(16) 0.0414(6) Uani 1 1 d . . .
O8 O -0.8165(2) 1.54616(19) -1.13112(13) 0.0347(5) Uani 1 1 d . . .
N1 N -0.1482(4) 1.0843(3) -1.32783(18) 0.0466(7) Uani 1 1 d . . .
N2 N -0.3851(4) 0.8600(3) -1.74738(18) 0.0453(7) Uani 1 1 d . . .
C1 C -0.4615(3) 1.1207(2) -0.88349(17) 0.0234(6) Uani 1 1 d . . .
C2 C -0.3794(3) 1.1853(2) -0.79951(16) 0.0227(5) Uani 1 1 d . . .
C3 C -0.4704(3) 1.2125(2) -0.74447(18) 0.0266(6) Uani 1 1 d . . .
C4 C -0.3956(4) 1.2668(2) -0.66688(18) 0.0281(6) Uani 1 1 d . . .
C5 C -0.2274(4) 1.2942(2) -0.64278(17) 0.0272(6) Uani 1 1 d . . .
C6 C -0.1372(3) 1.2679(2) -0.69826(18) 0.0254(6) Uani 1 1 d . . .
C7 C -0.2124(3) 1.2144(2) -0.77682(17) 0.0229(5) Uani 1 1 d . . .
C8 C -0.1141(3) 1.1825(2) -0.83670(17) 0.0233(6) Uani 1 1 d . . .
C9 C -0.4316(3) 1.5236(2) -1.09300(16) 0.0224(5) Uani 1 1 d . . .
C10 C -0.4996(3) 1.4886(2) -1.18495(16) 0.0217(5) Uani 1 1 d . . .
C11 C -0.3982(3) 1.4800(2) -1.23732(18) 0.0269(6) Uani 1 1 d . . .
C12 C -0.4640(4) 1.4473(2) -1.32128(18) 0.0270(6) Uani 1 1 d . . .
C13 C -0.6300(4) 1.4255(2) -1.35206(17) 0.0271(6) Uani 1 1 d . . .
C14 C -0.7308(3) 1.4344(2) -1.29915(17) 0.0262(6) Uani 1 1 d . . .
C15 C -0.6666(3) 1.4639(2) -1.21546(16) 0.0224(5) Uani 1 1 d . . .
C16 C -0.7780(3) 1.4595(2) -1.15745(17) 0.0262(6) Uani 1 1 d . . .
C17 C -0.2144(5) 1.1400(3) -1.3848(2) 0.0482(9) Uani 1 1 d . . .
H17 H -0.2288 1.2098 -1.3682 0.058 Uiso 1 1 calc R . .
C18 C -0.2631(5) 1.0996(3) -1.4675(2) 0.0424(8) Uani 1 1 d . . .
H18 H -0.3086 1.1417 -1.5050 0.051 Uiso 1 1 calc R . .
C19 C -0.2433(4) 0.9961(3) -1.4936(2) 0.0351(7) Uani 1 1 d . . .
C20 C -0.2922(4) 0.9492(3) -1.58145(19) 0.0338(7) Uani 1 1 d . . .
C21 C -0.4243(5) 0.9769(3) -1.6354(2) 0.0434(8) Uani 1 1 d . . .
H21 H -0.4833 1.0262 -1.6167 0.052 Uiso 1 1 calc R . .
C22 C -0.4660(5) 0.9310(3) -1.7160(2) 0.0490(9) Uani 1 1 d . . .
H22 H -0.5548 0.9499 -1.7508 0.059 Uiso 1 1 calc R . .
C23 C -0.2598(5) 0.8347(3) -1.6968(2) 0.0445(8) Uani 1 1 d . . .
H23 H -0.2018 0.7866 -1.7178 0.053 Uiso 1 1 calc R . .
C24 C -0.2093(4) 0.8756(3) -1.6142(2) 0.0399(7) Uani 1 1 d . . .
H24 H -0.1210 0.8541 -1.5810 0.048 Uiso 1 1 calc R . .
C25 C -0.1754(4) 0.9377(3) -1.4344(2) 0.0417(8) Uani 1 1 d . . .
H25 H -0.1605 0.8675 -1.4492 0.050 Uiso 1 1 calc R . .
C26 C -0.1298(5) 0.9846(3) -1.3533(2) 0.0449(8) Uani 1 1 d . . .
H26 H -0.0839 0.9443 -1.3144 0.054 Uiso 1 1 calc R . .
Cl1 Cl -0.67828(9) 1.17683(8) -0.77380(5) 0.0419(2) Uani 1 1 d . . .
Cl2 Cl -0.50751(10) 1.29910(8) -0.59812(5) 0.0433(2) Uani 1 1 d . . .
Cl3 Cl -0.13229(10) 1.35821(8) -0.54555(5) 0.0433(2) Uani 1 1 d . . .
Cl4 Cl 0.07051(8) 1.30210(7) -0.66937(5) 0.03654(18) Uani 1 1 d . . .
Cl5 Cl -0.19164(9) 1.51251(8) -1.19966(5) 0.0421(2) Uani 1 1 d . . .
Cl6 Cl -0.33980(9) 1.43516(8) -1.38663(5) 0.0409(2) Uani 1 1 d . . .
Cl7 Cl -0.71241(10) 1.38548(8) -1.45538(4) 0.0419(2) Uani 1 1 d . . .
Cl8 Cl -0.93828(9) 1.40752(8) -1.33611(5) 0.0430(2) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
Nd Nd -0.1943 3.0179 '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'
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
O8 Nd1 O5 83.60(8) 2_483 .
O8 Nd1 O2 111.44(8) 2_483 .
O5 Nd1 O2 142.68(9) . .
O8 Nd1 O3 74.17(9) 2_483 .
O5 Nd1 O3 142.80(9) . .
O2 Nd1 O3 74.22(10) . .
O8 Nd1 O6 73.65(7) 2_483 2_483
O5 Nd1 O6 77.10(9) . 2_483
O2 Nd1 O6 75.13(10) . 2_483
O3 Nd1 O6 122.54(8) . 2_483
O8 Nd1 O1W 145.52(8) 2_483 .
O5 Nd1 O1W 107.64(9) . .
O2 Nd1 O1W 79.62(9) . .
O3 Nd1 O1W 78.14(9) . .
O6 Nd1 O1W 140.03(8) 2_483 .
O8 Nd1 O3W 81.55(8) 2_483 .
O5 Nd1 O3W 71.09(9) . .
O2 Nd1 O3W 142.62(10) . .
O3 Nd1 O3W 76.35(9) . .
O6 Nd1 O3W 141.43(8) 2_483 .
O1W Nd1 O3W 72.18(9) . .
O8 Nd1 O2W 144.40(7) 2_483 .
O5 Nd1 O2W 75.74(8) . .
O2 Nd1 O2W 72.87(9) . .
O3 Nd1 O2W 137.09(9) . .
O6 Nd1 O2W 73.66(7) 2_483 .
O1W Nd1 O2W 69.52(9) . .
O3W Nd1 O2W 117.32(8) . .
O8 Nd1 K1 137.51(6) 2_483 2_473
O5 Nd1 K1 111.20(6) . 2_473
O2 Nd1 K1 35.54(6) . 2_473
O3 Nd1 K1 105.29(8) . 2_473
O6 Nd1 K1 71.61(6) 2_483 2_473
O1W Nd1 K1 69.81(6) . 2_473
O3W Nd1 K1 140.57(6) . 2_473
O2W Nd1 K1 37.37(6) . 2_473
O4W K1 O4W 29.8(3) . 2_573
O4W K1 O6W 74.54(17) . .
O4W K1 O6W 68.40(17) 2_573 .
O4W K1 O4 62.04(17) . .
O4W K1 O4 83.14(16) 2_573 .
O6W K1 O4 130.66(8) . .
O4W K1 O2 130.87(17) . 2_473
O4W K1 O2 102.33(17) 2_573 2_473
O6W K1 O2 75.06(9) . 2_473
O4 K1 O2 152.69(9) . 2_473
O4W K1 O2W 142.50(18) . 2_473
O4W K1 O2W 144.81(16) 2_573 2_473
O6W K1 O2W 76.94(8) . 2_473
O4 K1 O2W 126.19(8) . 2_473
O2 K1 O2W 61.60(7) 2_473 2_473
O4W K1 O1 137.38(17) . .
O4W K1 O1 130.86(17) 2_573 .
O6W K1 O1 146.06(8) . .
O4 K1 O1 82.78(7) . .
O2 K1 O1 73.39(9) 2_473 .
O2W K1 O1 77.32(7) 2_473 .
O4W K1 O5W 65.43(18) . .
O4W K1 O5W 90.39(17) 2_573 .
O6W K1 O5W 66.59(8) . .
O4 K1 O5W 74.53(8) . .
O2 K1 O5W 131.46(8) 2_473 .
O2W K1 O5W 81.15(8) 2_473 .
O1 K1 O5W 129.88(8) . .
O4W K1 O1 102.02(18) . 2_473
O4W K1 O1 72.88(17) 2_573 2_473
O6W K1 O1 89.29(9) . 2_473
O4 K1 O1 120.51(8) . 2_473
O2 K1 O1 40.37(7) 2_473 2_473
O2W K1 O1 101.46(7) 2_473 2_473
O1 K1 O1 74.59(9) . 2_473
O5W K1 O1 154.71(8) . 2_473
O4W K1 C1 113.64(17) . 2_473
O4W K1 C1 83.94(16) 2_573 2_473
O6W K1 C1 76.68(8) . 2_473
O4 K1 C1 140.94(8) . 2_473
O2 K1 C1 20.81(7) 2_473 2_473
O2W K1 C1 82.34(7) 2_473 2_473
O1 K1 C1 78.30(8) . 2_473
O5W K1 C1 142.22(8) . 2_473
O1 K1 C1 20.92(7) 2_473 2_473
O4W K1 C8 71.45(17) . .
O4W K1 C8 83.86(16) 2_573 .
O6W K1 C8 145.72(8) . .
O4 K1 C8 20.44(7) . .
O2 K1 C8 132.56(9) 2_473 .
O2W K1 C8 130.68(7) 2_473 .
O1 K1 C8 67.96(7) . .
O5W K1 C8 94.95(8) . .
O1 K1 C8 101.76(8) 2_473 .
C1 K1 C8 121.32(8) 2_473 .
O4W K1 C1 117.07(17) . .
O4W K1 C1 113.23(17) 2_573 .
O6W K1 C1 160.67(8) . .
O4 K1 C1 67.56(7) . .
O2 K1 C1 85.97(9) 2_473 .
O2W K1 C1 97.44(7) 2_473 .
O1 K1 C1 20.43(7) . .
O5W K1 C1 131.44(8) . .
O1 K1 C1 73.55(8) 2_473 .
C1 K1 C1 84.28(8) 2_473 .
C8 K1 C1 49.97(7) . .
C1 O1 K1 99.4(2) . .
C1 O1 K1 81.9(2) . 2_473
K1 O1 K1 105.41(9) . 2_473
Nd1 O1W H1WA 131.3 . .
Nd1 O1W H1WB 116.1 . .
H1WA O1W H1WB 111.7 . .
C1 O2 Nd1 140.3(2) . .
C1 O2 K1 104.36(19) . 2_473
Nd1 O2 K1 115.24(10) . 2_473
Nd1 O2W K1 110.23(9) . 2_473
Nd1 O2W H2WA 116.0 . .
K1 O2W H2WA 97.3 2_473 .
Nd1 O2W H2WB 117.8 . .
K1 O2W H2WB 93.2 2_473 .
H2WA O2W H2WB 116.9 . .
C8 O3 Nd1 135.24(19) . .
Nd1 O3W H3WA 123(2) . .
Nd1 O3W H3WB 120(2) . .
H3WA O3W H3WB 116.8(19) . .
C8 O4 K1 105.17(19) . .
K1 O4W K1 150.2(3) . 2_573
C9 O5 Nd1 149.0(2) . .
K1 O5W H5WA 121(4) . .
K1 O5W H5WB 96(3) . .
H5WA O5W H5WB 117(2) . .
C9 O6 Nd1 144.15(19) . 2_483
K1 O6W H6WA 116.3 . .
K1 O6W H6WB 110.5 . .
H6WA O6W H6WB 107.1 . .
C16 O8 Nd1 132.14(18) . 2_483
C26 N1 C17 117.0(3) . .
C23 N2 C22 117.1(3) . .
O1 C1 O2 124.8(3) . .
O1 C1 C2 118.5(3) . .
O2 C1 C2 116.6(2) . .
O1 C1 K1 77.14(19) . 2_473
O2 C1 K1 54.83(16) . 2_473
C2 C1 K1 151.86(18) . 2_473
O1 C1 K1 60.2(2) . .
O2 C1 K1 96.3(2) . .
C2 C1 K1 112.30(16) . .
K1 C1 K1 95.72(8) 2_473 .
C7 C2 C3 119.8(3) . .
C7 C2 C1 119.6(2) . .
C3 C2 C1 120.5(2) . .
C4 C3 C2 120.7(3) . .
C4 C3 Cl1 119.9(2) . .
C2 C3 Cl1 119.4(2) . .
C3 C4 C5 119.9(3) . .
C3 C4 Cl2 120.9(2) . .
C5 C4 Cl2 119.2(2) . .
C6 C5 C4 119.2(3) . .
C6 C5 Cl3 120.4(2) . .
C4 C5 Cl3 120.5(2) . .
C7 C6 C5 121.0(3) . .
C7 C6 Cl4 119.4(2) . .
C5 C6 Cl4 119.6(2) . .
C2 C7 C6 119.3(3) . .
C2 C7 C8 119.4(2) . .
C6 C7 C8 121.2(2) . .
O4 C8 O3 125.4(3) . .
O4 C8 C7 117.3(3) . .
O3 C8 C7 117.3(2) . .
O4 C8 K1 54.39(16) . .
O3 C8 K1 101.3(2) . .
C7 C8 K1 114.03(17) . .
O5 C9 O6 125.9(3) . .
O5 C9 C10 118.1(2) . .
O6 C9 C10 116.0(2) . .
C11 C10 C15 120.3(3) . .
C11 C10 C9 121.3(2) . .
C15 C10 C9 118.4(2) . .
C10 C11 C12 120.0(3) . .
C10 C11 Cl5 120.2(2) . .
C12 C11 Cl5 119.8(2) . .
C13 C12 C11 119.9(3) . .
C13 C12 Cl6 119.7(2) . .
C11 C12 Cl6 120.5(2) . .
C12 C13 C14 119.7(3) . .
C12 C13 Cl7 120.2(2) . .
C14 C13 Cl7 120.0(2) . .
C15 C14 C13 120.8(3) . .
C15 C14 Cl8 118.6(2) . .
C13 C14 Cl8 120.6(2) . .
C14 C15 C10 119.3(2) . .
C14 C15 C16 120.0(2) . .
C10 C15 C16 120.5(2) . .
O7 C16 O8 126.4(3) . .
O7 C16 C15 115.8(3) . .
O8 C16 C15 117.8(3) . .
N1 C17 C18 123.5(4) . .
N1 C17 H17 118.3 . .
C18 C17 H17 118.3 . .
C19 C18 C17 119.3(3) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C25 117.4(3) . .
C18 C19 C20 121.5(3) . .
C25 C19 C20 121.1(3) . .
C24 C20 C21 116.8(3) . .
C24 C20 C19 121.7(3) . .
C21 C20 C19 121.5(3) . .
C22 C21 C20 119.6(3) . .
C22 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
N2 C22 C21 123.3(3) . .
N2 C22 H22 118.3 . .
C21 C22 H22 118.3 . .
N2 C23 C24 123.9(3) . .
N2 C23 H23 118.0 . .
C24 C23 H23 118.0 . .
C23 C24 C20 119.2(3) . .
C23 C24 H24 120.4 . .
C20 C24 H24 120.4 . .
C26 C25 C19 119.4(3) . .
C26 C25 H25 120.3 . .
C19 C25 H25 120.3 . .
N1 C26 C25 123.5(4) . .
N1 C26 H26 118.3 . .
C25 C26 H26 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O8 2.381(2) 2_483
Nd1 O5 2.385(2) .
Nd1 O2 2.395(2) .
Nd1 O3 2.439(2) .
Nd1 O6 2.447(2) 2_483
Nd1 O1W 2.472(2) .
Nd1 O3W 2.487(2) .
Nd1 O2W 2.534(2) .
Nd1 K1 4.4369(19) 2_473
K1 O4W 2.668(6) .
K1 O4W 2.753(7) 2_573
K1 O6W 2.787(3) .
K1 O4 2.848(3) .
K1 O2 2.851(3) 2_473
K1 O2W 2.870(3) 2_473
K1 O1 3.029(4) .
K1 O5W 3.086(4) .
K1 O1 3.327(3) 2_473
K1 C1 3.379(3) 2_473
K1 C8 3.381(3) .
K1 C1 3.444(3) .
O1 C1 1.218(4) .
O1 K1 3.327(3) 2_473
O1W H1WA 0.8509 .
O1W H1WB 0.8511 .
O2 C1 1.239(4) .
O2 K1 2.851(3) 2_473
O2W K1 2.870(3) 2_473
O2W H2WA 0.8515 .
O2W H2WB 0.8509 .
O3 C8 1.253(4) .
O3W H3WA 0.853(10) .
O3W H3WB 0.854(10) .
O4 C8 1.223(4) .
O4W K1 2.753(7) 2_573
O5 C9 1.241(4) .
O5W H5WA 0.856(10) .
O5W H5WB 0.851(10) .
O6 C9 1.247(4) .
O6 Nd1 2.447(2) 2_483
O6W H6WA 0.8814 .
O6W H6WB 0.8487 .
O7 C16 1.242(4) .
O8 C16 1.254(4) .
O8 Nd1 2.381(2) 2_483
N1 C26 1.330(5) .
N1 C17 1.332(5) .
N2 C23 1.318(5) .
N2 C22 1.347(5) .
C1 C2 1.522(4) .
C1 K1 3.379(3) 2_473
C2 C7 1.385(4) .
C2 C3 1.395(4) .
C3 C4 1.382(4) .
C3 Cl1 1.725(3) .
C4 C5 1.394(4) .
C4 Cl2 1.726(3) .
C5 C6 1.392(4) .
C5 Cl3 1.718(3) .
C6 C7 1.392(4) .
C6 Cl4 1.722(3) .
C7 C8 1.521(4) .
C9 C10 1.527(4) .
C10 C11 1.389(4) .
C10 C15 1.390(4) .
C11 C12 1.400(4) .
C11 Cl5 1.720(3) .
C12 C13 1.381(4) .
C12 Cl6 1.719(3) .
C13 C14 1.392(4) .
C13 Cl7 1.723(3) .
C14 C15 1.389(4) .
C14 Cl8 1.724(3) .
C15 C16 1.526(4) .
C17 C18 1.385(5) .
C17 H17 0.9300 .
C18 C19 1.381(5) .
C18 H18 0.9300 .
C19 C25 1.385(5) .
C19 C20 1.484(5) .
C20 C24 1.390(5) .
C20 C21 1.401(5) .
C21 C22 1.370(5) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.386(5) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.382(5) .
C25 H25 0.9300 .
C26 H26 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O5W 0.85 1.92 2.732(4) 159.6 2_573
O1W H1WB O1 0.85 1.91 2.758(4) 172.0 2_473
O2W H2WA N2 0.85 1.98 2.784(4) 157.9 2_472
O2W H2WB O7 0.85 1.97 2.798(3) 163.6 .
O3W H3WA Cl5 0.853(10) 2.93(2) 3.676(3) 146(4) .
O3W H3WB O6W 0.854(10) 1.913(13) 2.745(4) 165(4) 2_573
O5W H5WA N1 0.856(10) 1.988(16) 2.830(4) 167(5) 2_573
O5W H5WB O7 0.851(10) 2.032(15) 2.872(4) 169(5) 2_473
