#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:08:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179441 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/38/4333838.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_4333838
loop_
_publ_author_name
'Li-Li Liang'
'Xin-Long Ni'
'Yi Zhao'
'Kai Chen'
'Xin Xiao'
'Yun-Qian Zhang'
'Carl Redshaw'
'Qian-Jiang Zhu'
'Sai-Feng Xue'
'Zhu Tao'
_publ_section_title
;
 Construction of Cucurbit[7]uril Based Tubular Nanochannels Incorporating
 Associated [CdCl4]2- and Lanthanide Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1909
_journal_page_last               1915
_journal_paper_doi               10.1021/ic302145j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C42 H42 28 Nd2 O26, Cd Cl4, 4Cl, 55(H2 O)'
_chemical_formula_sum            'C42 H176 Cd Cl8 N28 Nd2 O81'
_chemical_formula_weight         3054.59
_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                98.417(9)
_cell_angle_beta                 112.688(9)
_cell_angle_gamma                110.141(6)
_cell_formula_units_Z            2
_cell_length_a                   17.013(3)
_cell_length_b                   17.386(3)
_cell_length_c                   20.459(5)
_cell_measurement_reflns_used    9359
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.24
_cell_volume                     4962.1(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.1210
_diffrn_reflns_av_sigmaI/netI    0.1434
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47093
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_T_max  0.8434
_exptl_absorpt_correction_T_min  0.7722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_description       prism
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         4.500
_refine_diff_density_min         -2.712
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         17136
_refine_ls_number_restraints     586
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1554
_refine_ls_R_factor_gt           0.1246
_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)+(0.1891P)²+0.0020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3052
_refine_ls_wR_factor_ref         0.3313
_reflns_number_gt                10835
_reflns_number_total             17136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302145j_si_001_08.cif
_cod_data_source_block           p04
_cod_original_cell_volume        4961.9(18)
_cod_database_code               4333838
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 0.64145(5) 0.87727(4) 0.94287(3) 0.0224(2) Uani 1 1 d . . .
Nd2 Nd -0.14432(5) 0.54232(4) 0.60873(3) 0.0236(2) Uani 1 1 d . . .
C1 C 0.5617(8) 0.7850(7) 0.7421(6) 0.020(2) Uani 1 1 d U . .
C2 C 0.5018(8) 0.7424(7) 0.6142(6) 0.018(2) Uani 1 1 d U . .
H2 H 0.5413 0.7623 0.5900 0.021 Uiso 1 1 calc R . .
C3 C 0.5157(8) 0.6671(7) 0.6439(6) 0.017(2) Uani 1 1 d U . .
H3 H 0.5552 0.6493 0.6269 0.020 Uiso 1 1 calc R . .
C4 C 0.3566(8) 0.6168(7) 0.5561(6) 0.017(2) Uani 1 1 d U . .
C5 C 0.6011(7) 0.6631(8) 0.7795(6) 0.039(3) Uani 1 1 d DU . .
H5A H 0.6537 0.7101 0.8237 0.047 Uiso 1 1 calc R . .
H5B H 0.6256 0.6267 0.7616 0.047 Uiso 1 1 calc R . .
C6 C 0.3973(9) 0.5153(7) 0.6179(6) 0.020(2) Uani 1 1 d U . .
H6A H 0.3379 0.4735 0.5750 0.024 Uiso 1 1 calc R . .
H6B H 0.4460 0.4978 0.6188 0.024 Uiso 1 1 calc R . .
C7 C 0.5224(9) 0.6427(8) 0.8586(7) 0.022(2) Uani 1 1 d U . .
C8 C 0.4652(8) 0.5226(7) 0.7549(6) 0.018(2) Uani 1 1 d U . .
H8 H 0.4975 0.4872 0.7488 0.022 Uiso 1 1 calc R . .
C9 C 0.4144(9) 0.4959(8) 0.8017(7) 0.026(3) Uani 1 1 d U . .
H9 H 0.4244 0.4493 0.8199 0.031 Uiso 1 1 calc R . .
C10 C 0.3027(9) 0.4764(8) 0.6828(7) 0.023(3) Uani 1 1 d U . .
C11 C 0.4446(9) 0.5785(8) 0.9313(7) 0.026(3) Uani 1 1 d U . .
H11A H 0.4479 0.5280 0.9446 0.032 Uiso 1 1 calc R . .
H11B H 0.4964 0.6293 0.9725 0.032 Uiso 1 1 calc R . .
C12 C 0.2373(8) 0.4171(7) 0.7634(6) 0.020(2) Uani 1 1 d U . .
H12A H 0.2541 0.3764 0.7866 0.023 Uiso 1 1 calc R . .
H12B H 0.1807 0.3841 0.7156 0.023 Uiso 1 1 calc R . .
C13 C 0.3555(8) 0.6475(7) 0.9636(6) 0.021(2) Uani 1 1 d U . .
C14 C 0.2729(9) 0.4997(8) 0.8925(7) 0.026(3) Uani 1 1 d U . .
H14 H 0.2850 0.4540 0.9110 0.032 Uiso 1 1 calc R . .
C15 C 0.2082(9) 0.5270(8) 0.9188(7) 0.023(3) Uani 1 1 d U . .
H15 H 0.1933 0.4962 0.9521 0.028 Uiso 1 1 calc R . .
C16 C 0.1303(10) 0.4668(8) 0.7883(7) 0.029(3) Uani 1 1 d U . .
C17 C 0.2480(9) 0.6675(8) 1.0086(7) 0.022(2) Uani 1 1 d U . .
H17A H 0.3049 0.7204 1.0417 0.027 Uiso 1 1 calc R . .
H17B H 0.2324 0.6335 1.0392 0.027 Uiso 1 1 calc R . .
C18 C 0.0346(10) 0.4933(8) 0.8461(8) 0.031(3) Uani 1 1 d U . .
H18A H 0.0253 0.4659 0.8823 0.038 Uiso 1 1 calc R . .
H18B H -0.0162 0.4556 0.7967 0.038 Uiso 1 1 calc R . .
C19 C 0.1856(9) 0.7745(8) 0.9796(7) 0.024(3) Uani 1 1 d U . .
C20 C 0.0715(9) 0.6343(8) 0.9376(7) 0.026(3) Uani 1 1 d U . .
H20 H 0.0579 0.6014 0.9701 0.031 Uiso 1 1 calc R . .
C21 C 0.0215(9) 0.6980(8) 0.9279(7) 0.026(3) Uani 1 1 d U . .
H21 H -0.0122 0.6969 0.9576 0.032 Uiso 1 1 calc R . .
C22 C -0.0330(9) 0.5967(8) 0.8129(7) 0.023(3) Uani 1 1 d U . .
C23 C 0.0961(9) 0.8580(8) 0.9644(7) 0.025(3) Uani 1 1 d U . .
H23A H 0.1548 0.9014 1.0068 0.030 Uiso 1 1 calc R . .
H23B H 0.0454 0.8513 0.9773 0.030 Uiso 1 1 calc R . .
C24 C -0.0948(9) 0.7104(8) 0.8179(8) 0.048(4) Uani 1 1 d DU . .
H24A H -0.1575 0.6699 0.7782 0.057 Uiso 1 1 calc R . .
H24B H -0.1027 0.7386 0.8579 0.057 Uiso 1 1 calc R . .
C25 C 0.1463(8) 0.9565(7) 0.8975(6) 0.019(2) Uani 1 1 d U . .
C26 C -0.0132(8) 0.8627(7) 0.8379(6) 0.019(2) Uani 1 1 d U . .
H26 H -0.0575 0.8732 0.8533 0.023 Uiso 1 1 calc R . .
C27 C 0.0065(9) 0.9132(7) 0.7861(6) 0.021(2) Uani 1 1 d U . .
H27 H -0.0309 0.9461 0.7742 0.026 Uiso 1 1 calc R . .
C28 C -0.0567(9) 0.7681(8) 0.7253(7) 0.024(3) Uani 1 1 d U . .
C29 C 0.1549(9) 1.0393(8) 0.8081(7) 0.024(3) Uani 1 1 d U . .
H29A H 0.2119 1.0815 0.8527 0.029 Uiso 1 1 calc R . .
H29B H 0.1143 1.0673 0.7898 0.029 Uiso 1 1 calc R . .
C30 C -0.0366(9) 0.8635(8) 0.6463(7) 0.026(3) Uani 1 1 d U . .
H30A H -0.0840 0.8107 0.6052 0.031 Uiso 1 1 calc R . .
H30B H -0.0610 0.9064 0.6430 0.031 Uiso 1 1 calc R . .
C31 C 0.2697(9) 1.0306(8) 0.7626(7) 0.026(3) Uani 1 1 d U . .
C32 C 0.1190(9) 0.9860(8) 0.6714(7) 0.024(3) Uani 1 1 d U . .
H32 H 0.0873 1.0235 0.6598 0.029 Uiso 1 1 calc R . .
C33 C 0.1790(9) 0.9921(8) 0.6346(7) 0.028(3) Uani 1 1 d U . .
H33 H 0.1799 1.0344 0.6076 0.034 Uiso 1 1 calc R . .
C34 C 0.0626(9) 0.8508(8) 0.5866(7) 0.026(3) Uani 1 1 d U . .
C35 C 0.3597(10) 1.0501(9) 0.6915(8) 0.032(3) Uani 1 1 d U . .
H35A H 0.3538 1.0854 0.6589 0.039 Uiso 1 1 calc R . .
H35B H 0.4119 1.0875 0.7405 0.039 Uiso 1 1 calc R . .
C36 C 0.1624(9) 0.8844(8) 0.5255(7) 0.028(3) Uani 1 1 d U . .
H36A H 0.1731 0.9326 0.5061 0.034 Uiso 1 1 calc R . .
H36B H 0.1091 0.8337 0.4851 0.034 Uiso 1 1 calc R . .
C37 C 0.4548(9) 0.9694(8) 0.7049(7) 0.024(3) Uani 1 1 d U . .
C38 C 0.3428(9) 0.9422(8) 0.5827(7) 0.025(3) Uani 1 1 d U . .
H38 H 0.3446 0.9827 0.5541 0.030 Uiso 1 1 calc R . .
C39 C 0.4036(9) 0.8954(8) 0.5802(7) 0.023(3) Uani 1 1 d U . .
H39 H 0.4389 0.9170 0.5535 0.028 Uiso 1 1 calc R . .
C40 C 0.2472(10) 0.7937(8) 0.5239(7) 0.029(3) Uani 1 1 d U . .
C41 C 0.5491(9) 0.8968(8) 0.6821(7) 0.028(3) Uani 1 1 d U . .
H41A H 0.5784 0.9115 0.6505 0.034 Uiso 1 1 calc R . .
H41B H 0.5947 0.9339 0.7331 0.034 Uiso 1 1 calc R . .
C42 C 0.3598(9) 0.7395(8) 0.5091(7) 0.024(3) Uani 1 1 d U . .
H42A H 0.3026 0.6945 0.4666 0.029 Uiso 1 1 calc R . .
H42B H 0.4034 0.7670 0.4908 0.029 Uiso 1 1 calc R . .
Cd1 Cd 0.26091(9) 0.45673(8) 0.11599(7) 0.0489(4) Uani 1 1 d . . .
Cl1 Cl 0.1349(3) 0.5020(3) 0.0718(3) 0.0690(14) Uani 1 1 d . . .
Cl2 Cl 0.3307(3) 0.4953(3) 0.2522(2) 0.0542(11) Uani 1 1 d . . .
Cl3 Cl 0.1840(3) 0.2991(3) 0.0559(2) 0.0566(11) Uani 1 1 d . . .
Cl4 Cl 0.3877(3) 0.5259(4) 0.0842(3) 0.0680(14) Uani 1 1 d . . .
Cl5 Cl 0.6801(7) 0.6956(6) 0.1091(5) 0.070(3) Uani 0.547(11) 1 d P A 1
Cl8 Cl 0.2011(7) 0.6609(6) 0.6059(5) 0.069(3) Uani 0.50 1 d P B 1
Cl5' Cl 0.8014(5) 0.7524(4) 0.0982(5) 0.034(2) Uani 0.453(11) 1 d P A 2
Cl10 Cl 0.3080(5) 0.9105(5) 0.8461(4) 0.133(4) Uani 1 1 d . C 2
Cl6 Cl 0.2397(5) 0.0338(4) 0.3990(4) 0.0929(18) Uani 1 1 d U . .
Cl7 Cl 1.0000 1.0000 0.0000 0.240(12) Uani 1 2 d S . .
N1 N 0.5281(7) 0.8098(6) 0.6785(5) 0.022(2) Uani 1 1 d U . .
N2 N 0.5614(6) 0.6980(6) 0.7229(5) 0.019(2) Uani 1 1 d DU . .
N3 N 0.4013(8) 0.7008(6) 0.5602(6) 0.026(2) Uani 1 1 d U . .
N4 N 0.4200(7) 0.5986(6) 0.6066(5) 0.022(2) Uani 1 1 d U . .
N5 N 0.5320(7) 0.6135(6) 0.7990(5) 0.025(2) Uani 1 1 d DU . .
N6 N 0.4577(7) 0.5781(6) 0.8637(5) 0.021(2) Uani 1 1 d U . .
N7 N 0.3887(7) 0.5106(6) 0.6846(5) 0.022(2) Uani 1 1 d U . .
N8 N 0.3149(7) 0.4700(6) 0.7507(5) 0.022(2) Uani 1 1 d U . .
N9 N 0.3575(8) 0.5783(7) 0.9222(6) 0.029(2) Uani 1 1 d U . .
N10 N 0.2672(7) 0.6197(6) 0.9581(5) 0.022(2) Uani 1 1 d U . .
N11 N 0.2166(7) 0.4702(6) 0.8117(5) 0.024(2) Uani 1 1 d U . .
N12 N 0.1241(8) 0.5047(7) 0.8499(6) 0.030(2) Uani 1 1 d U . .
N13 N 0.1688(7) 0.6902(6) 0.9701(5) 0.023(2) Uani 1 1 d U . .
N14 N 0.1020(7) 0.7793(6) 0.9525(5) 0.022(2) Uani 1 1 d U . .
N15 N 0.0308(7) 0.5776(6) 0.8618(5) 0.023(2) Uani 1 1 d U . .
N16 N -0.0427(7) 0.6616(6) 0.8462(5) 0.026(2) Uani 1 1 d DU . .
N17 N 0.0785(7) 0.8894(6) 0.8997(5) 0.024(2) Uani 1 1 d U . .
N18 N 0.1070(7) 0.9692(6) 0.8283(6) 0.025(2) Uani 1 1 d U . .
N19 N -0.0526(8) 0.7754(6) 0.7892(6) 0.028(2) Uani 1 1 d DU . .
N20 N -0.0193(7) 0.8459(6) 0.7204(5) 0.0172(19) Uani 1 1 d U . .
N21 N 0.1815(7) 1.0140(6) 0.7511(6) 0.025(2) Uani 1 1 d U . .
N22 N 0.2725(8) 1.0163(7) 0.6980(6) 0.029(2) Uani 1 1 d U . .
N23 N 0.0481(7) 0.8938(6) 0.6394(5) 0.020(2) Uani 1 1 d U . .
N24 N 0.1393(8) 0.9035(7) 0.5852(6) 0.031(2) Uani 1 1 d U . .
N25 N 0.3823(8) 0.9854(7) 0.6632(6) 0.032(2) Uani 1 1 d U . .
N26 N 0.4678(7) 0.9139(6) 0.6592(5) 0.022(2) Uani 1 1 d U . .
N27 N 0.2476(7) 0.8686(7) 0.5509(6) 0.026(2) Uani 1 1 d U . .
N28 N 0.3356(7) 0.8053(6) 0.5414(6) 0.025(2) Uani 1 1 d U . .
O1 O 0.5914(6) 0.8318(5) 0.8064(5) 0.0256(18) Uani 1 1 d U . .
O2 O 0.5702(6) 0.7175(6) 0.9028(5) 0.030(2) Uani 1 1 d U . .
O3 O 0.4185(7) 0.7166(7) 0.9997(6) 0.043(2) Uani 1 1 d U . .
O4 O 0.2653(6) 0.8362(6) 1.0084(5) 0.030(2) Uani 1 1 d U . .
O5 O 0.2305(6) 0.9998(6) 0.9440(5) 0.031(2) Uani 1 1 d U . .
O6 O 0.3396(7) 1.0594(7) 0.8253(6) 0.043(2) Uani 1 1 d U . .
O7 O 0.5034(7) 0.9998(6) 0.7728(5) 0.041(2) Uani 1 1 d U . .
O8 O 0.2722(6) 0.5672(6) 0.5119(5) 0.030(2) Uani 1 1 d U . .
O9 O 0.2262(7) 0.4550(6) 0.6294(5) 0.032(2) Uani 1 1 d U . .
O10 O 0.0682(7) 0.4357(6) 0.7229(6) 0.042(2) Uani 1 1 d U . .
O11 O -0.0810(6) 0.5544(6) 0.7427(5) 0.032(2) Uani 1 1 d U . .
O12 O -0.0885(6) 0.6979(5) 0.6732(4) 0.0203(17) Uani 1 1 d U . .
O13 O 0.0099(7) 0.7738(6) 0.5476(5) 0.041(2) Uani 1 1 d U . .
O14 O 0.1756(7) 0.7242(7) 0.4885(6) 0.044(2) Uani 1 1 d U . .
O1W O 0.5965(7) 0.8299(6) 1.0362(5) 0.034(2) Uani 1 1 d U . .
O2W O 0.7583(7) 0.8260(6) 1.0218(5) 0.034(2) Uani 1 1 d U . .
O3W O -0.1476(7) 0.6274(6) 0.5203(5) 0.034(2) Uani 1 1 d U . .
O4W O -0.1092(7) 0.4178(6) 0.6279(5) 0.040(2) Uani 1 1 d U . .
O5W O -0.2667(7) 0.4351(6) 0.6338(5) 0.035(2) Uani 1 1 d U . .
O6W O 0.6560(7) 0.9999(6) 0.8940(5) 0.040(2) Uani 1 1 d U . .
O7W O 0.7784(7) 0.9088(6) 0.9168(5) 0.039(2) Uani 1 1 d U . .
O8W O 0.0287(8) 0.6162(7) 0.6673(6) 0.048(3) Uani 1 1 d U . .
O9W O 0.4677(8) 0.8243(7) 0.8726(6) 0.054(3) Uani 1 1 d U . .
O10W O -0.0842(8) 0.4971(7) 0.5221(6) 0.052(3) Uani 1 1 d U . .
O11W O -0.2792(8) 0.5794(7) 0.5901(6) 0.047(3) Uani 1 1 d U . .
O12W O 0.5812(9) 0.9707(8) 0.9965(6) 0.057(3) Uani 1 1 d U . .
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'
Cd Cd -0.8075 1.2024 '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'
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
O6W Nd1 O1W 136.8(3) . .
O6W Nd1 O2 142.4(3) . .
O1W Nd1 O2 71.8(3) . .
O6W Nd1 O9W 87.2(4) . .
O1W Nd1 O9W 80.3(3) . .
O2 Nd1 O9W 72.8(3) . .
O6W Nd1 O5 78.5(3) . 2_677
O1W Nd1 O5 81.2(3) . 2_677
O2 Nd1 O5 137.8(3) . 2_677
O9W Nd1 O5 134.2(3) . 2_677
O6W Nd1 O7W 73.7(3) . .
O1W Nd1 O7W 137.8(3) . .
O2 Nd1 O7W 100.4(3) . .
O9W Nd1 O7W 138.5(3) . .
O5 Nd1 O7W 78.4(3) 2_677 .
O6W Nd1 O1 68.1(3) . .
O1W Nd1 O1 141.4(3) . .
O2 Nd1 O1 75.3(3) . .
O9W Nd1 O1 71.2(3) . .
O5 Nd1 O1 137.4(3) 2_677 .
O7W Nd1 O1 67.6(3) . .
O6W Nd1 O12W 70.1(3) . .
O1W Nd1 O12W 67.0(3) . .
O2 Nd1 O12W 125.7(3) . .
O9W Nd1 O12W 66.9(4) . .
O5 Nd1 O12W 67.3(3) 2_677 .
O7W Nd1 O12W 133.8(4) . .
O1 Nd1 O12W 120.9(3) . .
O6W Nd1 O2W 134.8(3) . .
O1W Nd1 O2W 70.6(3) . .
O2 Nd1 O2W 69.5(3) . .
O9W Nd1 O2W 137.8(3) . .
O5 Nd1 O2W 71.2(3) 2_677 .
O7W Nd1 O2W 68.0(3) . .
O1 Nd1 O2W 115.4(3) . .
O12W Nd1 O2W 123.7(3) . .
O8W Nd2 O8 135.6(3) . 2_566
O8W Nd2 O11 71.9(3) . .
O8 Nd2 O11 137.3(3) 2_566 .
O8W Nd2 O4W 80.9(3) . .
O8 Nd2 O4W 82.0(3) 2_566 .
O11 Nd2 O4W 70.2(3) . .
O8W Nd2 O12 70.5(3) . .
O8 Nd2 O12 136.8(3) 2_566 .
O11 Nd2 O12 76.3(3) . .
O4W Nd2 O12 141.2(3) . .
O8W Nd2 O3W 87.6(3) . .
O8 Nd2 O3W 77.8(3) 2_566 .
O11 Nd2 O3W 143.8(3) . .
O4W Nd2 O3W 136.9(3) . .
O12 Nd2 O3W 68.7(3) . .
O8W Nd2 O11W 138.5(3) . .
O8 Nd2 O11W 77.7(3) 2_566 .
O11 Nd2 O11W 100.4(3) . .
O4W Nd2 O11W 136.3(3) . .
O12 Nd2 O11W 68.1(3) . .
O3W Nd2 O11W 75.1(3) . .
O8W Nd2 O10W 68.8(4) . .
O8 Nd2 O10W 66.9(3) 2_566 .
O11 Nd2 O10W 126.2(3) . .
O4W Nd2 O10W 68.6(3) . .
O12 Nd2 O10W 120.8(3) . .
O3W Nd2 O10W 68.5(3) . .
O11W Nd2 O10W 133.3(4) . .
O8W Nd2 O5W 136.1(3) . .
O8 Nd2 O5W 71.7(3) 2_566 .
O11 Nd2 O5W 68.3(3) . .
O4W Nd2 O5W 68.8(3) . .
O12 Nd2 O5W 115.9(3) . .
O3W Nd2 O5W 136.1(3) . .
O11W Nd2 O5W 68.2(3) . .
O10W Nd2 O5W 123.3(3) . .
O1 C1 N1 123.0(10) . .
O1 C1 N2 125.0(10) . .
N1 C1 N2 111.9(9) . .
N1 C2 N3 114.9(9) . .
N1 C2 C3 105.4(9) . .
N3 C2 C3 102.2(9) . .
N1 C2 H2 111.3 . .
N3 C2 H2 111.3 . .
C3 C2 H2 111.3 . .
N2 C3 N4 117.2(9) . .
N2 C3 C2 108.4(8) . .
N4 C3 C2 102.3(9) . .
N2 C3 H3 109.5 . .
N4 C3 H3 109.5 . .
C2 C3 H3 109.5 . .
O8 C4 N4 127.3(10) . .
O8 C4 N3 124.6(11) . .
N4 C4 N3 108.1(10) . .
N2 C5 N5 111.4(8) . .
N2 C5 H5A 109.3 . .
N5 C5 H5A 109.3 . .
N2 C5 H5B 109.3 . .
N5 C5 H5B 109.3 . .
H5A C5 H5B 108.0 . .
N7 C6 N4 116.2(9) . .
N7 C6 H6A 108.2 . .
N4 C6 H6A 108.2 . .
N7 C6 H6B 108.2 . .
N4 C6 H6B 108.2 . .
H6A C6 H6B 107.4 . .
O2 C7 N6 126.5(10) . .
O2 C7 N5 124.3(10) . .
N6 C7 N5 109.1(10) . .
N7 C8 N5 114.3(10) . .
N7 C8 C9 102.9(9) . .
N5 C8 C9 102.2(8) . .
N7 C8 H8 112.2 . .
N5 C8 H8 112.2 . .
C9 C8 H8 112.2 . .
N8 C9 N6 112.7(10) . .
N8 C9 C8 103.9(10) . .
N6 C9 C8 102.5(9) . .
N8 C9 H9 112.3 . .
N6 C9 H9 112.3 . .
C8 C9 H9 112.3 . .
O9 C10 N8 124.4(11) . .
O9 C10 N7 126.4(11) . .
N8 C10 N7 109.2(11) . .
N9 C11 N6 113.9(11) . .
N9 C11 H11A 108.8 . .
N6 C11 H11A 108.8 . .
N9 C11 H11B 108.8 . .
N6 C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
N8 C12 N11 112.1(9) . .
N8 C12 H12A 109.2 . .
N11 C12 H12A 109.2 . .
N8 C12 H12B 109.2 . .
N11 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
O3 C13 N10 125.4(11) . .
O3 C13 N9 127.3(11) . .
N10 C13 N9 107.3(10) . .
N9 C14 N11 114.6(10) . .
N9 C14 C15 103.3(9) . .
N11 C14 C15 101.7(10) . .
N9 C14 H14 112.1 . .
N11 C14 H14 112.1 . .
C15 C14 H14 112.1 . .
N12 C15 N10 115.2(10) . .
N12 C15 C14 104.0(9) . .
N10 C15 C14 102.3(9) . .
N12 C15 H15 111.6 . .
N10 C15 H15 111.6 . .
C14 C15 H15 111.6 . .
O10 C16 N11 124.5(11) . .
O10 C16 N12 126.9(12) . .
N11 C16 N12 108.7(11) . .
N10 C17 N13 113.5(9) . .
N10 C17 H17A 108.9 . .
N13 C17 H17A 108.9 . .
N10 C17 H17B 108.9 . .
N13 C17 H17B 108.9 . .
H17A C17 H17B 107.7 . .
N12 C18 N15 110.9(10) . .
N12 C18 H18A 109.5 . .
N15 C18 H18A 109.5 . .
N12 C18 H18B 109.5 . .
N15 C18 H18B 109.5 . .
H18A C18 H18B 108.0 . .
O4 C19 N14 126.2(11) . .
O4 C19 N13 124.7(12) . .
N14 C19 N13 109.1(10) . .
N13 C20 N15 114.8(9) . .
N13 C20 C21 104.0(10) . .
N15 C20 C21 103.9(10) . .
N13 C20 H20 111.2 . .
N15 C20 H20 111.2 . .
C21 C20 H20 111.2 . .
N14 C21 N16 115.5(10) . .
N14 C21 C20 100.6(10) . .
N16 C21 C20 100.0(9) . .
N14 C21 H21 113.1 . .
N16 C21 H21 113.1 . .
C20 C21 H21 113.1 . .
O11 C22 N16 124.7(12) . .
O11 C22 N15 123.3(11) . .
N16 C22 N15 112.0(10) . .
N14 C23 N17 114.0(9) . .
N14 C23 H23A 108.8 . .
N17 C23 H23A 108.8 . .
N14 C23 H23B 108.8 . .
N17 C23 H23B 108.8 . .
H23A C23 H23B 107.6 . .
N19 C24 N16 116.2(9) . .
N19 C24 H24A 108.2 . .
N16 C24 H24A 108.2 . .
N19 C24 H24B 108.2 . .
N16 C24 H24B 108.2 . .
H24A C24 H24B 107.4 . .
O5 C25 N17 129.4(11) . .
O5 C25 N18 122.2(10) . .
N17 C25 N18 108.3(10) . .
N17 C26 N19 113.1(10) . .
N17 C26 C27 104.5(9) . .
N19 C26 C27 99.8(8) . .
N17 C26 H26 112.8 . .
N19 C26 H26 112.8 . .
C27 C26 H26 112.8 . .
N18 C27 N20 113.7(9) . .
N18 C27 C26 103.3(10) . .
N20 C27 C26 103.0(9) . .
N18 C27 H27 112.0 . .
N20 C27 H27 112.0 . .
C26 C27 H27 112.0 . .
N19 C28 O12 127.2(11) . .
N19 C28 N20 109.2(10) . .
O12 C28 N20 123.6(10) . .
N18 C29 N21 114.4(10) . .
N18 C29 H29A 108.7 . .
N21 C29 H29A 108.7 . .
N18 C29 H29B 108.7 . .
N21 C29 H29B 108.7 . .
H29A C29 H29B 107.6 . .
N23 C30 N20 111.7(10) . .
N23 C30 H30A 109.3 . .
N20 C30 H30A 109.3 . .
N23 C30 H30B 109.3 . .
N20 C30 H30B 109.3 . .
H30A C30 H30B 107.9 . .
O6 C31 N22 124.8(12) . .
O6 C31 N21 124.2(11) . .
N22 C31 N21 110.9(11) . .
N21 C32 C33 106.6(10) . .
N21 C32 N23 114.3(10) . .
C33 C32 N23 104.8(9) . .
N21 C32 H32 110.3 . .
C33 C32 H32 110.3 . .
N23 C32 H32 110.3 . .
N24 C33 C32 104.0(10) . .
N24 C33 N22 111.0(11) . .
C32 C33 N22 102.3(10) . .
N24 C33 H33 112.9 . .
C32 C33 H33 112.9 . .
N22 C33 H33 112.9 . .
O13 C34 N24 127.2(11) . .
O13 C34 N23 123.0(11) . .
N24 C34 N23 109.8(10) . .
N25 C35 N22 114.4(11) . .
N25 C35 H35A 108.7 . .
N22 C35 H35A 108.7 . .
N25 C35 H35B 108.7 . .
N22 C35 H35B 108.7 . .
H35A C35 H35B 107.6 . .
N24 C36 N27 112.3(11) . .
N24 C36 H36A 109.1 . .
N27 C36 H36A 109.1 . .
N24 C36 H36B 109.1 . .
N27 C36 H36B 109.1 . .
H36A C36 H36B 107.9 . .
O7 C37 N25 126.1(11) . .
O7 C37 N26 124.1(12) . .
N25 C37 N26 109.8(10) . .
N25 C38 N27 112.5(9) . .
N25 C38 C39 103.3(10) . .
N27 C38 C39 101.6(9) . .
N25 C38 H38 112.9 . .
N27 C38 H38 112.9 . .
C39 C38 H38 112.9 . .
N28 C39 N26 114.2(10) . .
N28 C39 C38 104.1(10) . .
N26 C39 C38 104.1(9) . .
N28 C39 H39 111.3 . .
N26 C39 H39 111.3 . .
C38 C39 H39 111.3 . .
O14 C40 N27 124.6(13) . .
O14 C40 N28 125.4(12) . .
N27 C40 N28 110.0(11) . .
N1 C41 N26 113.7(10) . .
N1 C41 H41A 108.8 . .
N26 C41 H41A 108.8 . .
N1 C41 H41B 108.8 . .
N26 C41 H41B 108.8 . .
H41A C41 H41B 107.7 . .
N3 C42 N28 114.2(9) . .
N3 C42 H42A 108.7 . .
N28 C42 H42A 108.7 . .
N3 C42 H42B 108.7 . .
N28 C42 H42B 108.7 . .
H42A C42 H42B 107.6 . .
Cl1 Cd1 Cl2 108.41(17) . .
Cl1 Cd1 Cl3 105.55(17) . .
Cl2 Cd1 Cl3 111.34(15) . .
Cl1 Cd1 Cl4 113.07(16) . .
Cl2 Cd1 Cl4 108.24(16) . .
Cl3 Cd1 Cl4 110.25(17) . .
C1 N1 C41 122.9(10) . .
C1 N1 C2 108.8(9) . .
C41 N1 C2 124.8(10) . .
C3 N2 C5 133.5(10) . .
C3 N2 C1 104.6(8) . .
C5 N2 C1 121.8(9) . .
C4 N3 C42 124.0(10) . .
C4 N3 C2 112.9(10) . .
C42 N3 C2 122.3(10) . .
C4 N4 C6 123.3(10) . .
C4 N4 C3 114.1(9) . .
C6 N4 C3 122.4(10) . .
C7 N5 C5 124.9(10) . .
C7 N5 C8 113.3(8) . .
C5 N5 C8 121.8(9) . .
C7 N6 C11 124.8(10) . .
C7 N6 C9 112.7(9) . .
C11 N6 C9 120.9(9) . .
C10 N7 C6 121.7(10) . .
C10 N7 C8 112.5(9) . .
C6 N7 C8 124.5(10) . .
C10 N8 C9 111.3(9) . .
C10 N8 C12 123.1(10) . .
C9 N8 C12 122.6(10) . .
C13 N9 C11 121.2(10) . .
C13 N9 C14 113.6(10) . .
C11 N9 C14 121.6(10) . .
C13 N10 C17 121.5(10) . .
C13 N10 C15 113.2(9) . .
C17 N10 C15 121.4(9) . .
C16 N11 C14 114.0(9) . .
C16 N11 C12 121.1(10) . .
C14 N11 C12 120.6(10) . .
C16 N12 C18 121.7(11) . .
C16 N12 C15 111.1(10) . .
C18 N12 C15 123.6(10) . .
C19 N13 C20 112.3(10) . .
C19 N13 C17 120.3(10) . .
C20 N13 C17 125.5(10) . .
C19 N14 C23 122.5(10) . .
C19 N14 C21 113.7(10) . .
C23 N14 C21 122.0(10) . .
C22 N15 C20 111.1(10) . .
C22 N15 C18 123.6(10) . .
C20 N15 C18 122.1(10) . .
C22 N16 C24 132.8(11) . .
C22 N16 C21 113.0(10) . .
C24 N16 C21 113.7(10) . .
C25 N17 C26 112.0(10) . .
C25 N17 C23 122.6(10) . .
C26 N17 C23 124.8(10) . .
C25 N18 C29 124.5(10) . .
C25 N18 C27 111.0(9) . .
C29 N18 C27 123.4(10) . .
C28 N19 C26 116.0(9) . .
C28 N19 C24 130.1(11) . .
C26 N19 C24 113.0(10) . .
C28 N20 C27 111.7(9) . .
C28 N20 C30 123.6(9) . .
C27 N20 C30 120.6(9) . .
C31 N21 C32 109.1(9) . .
C31 N21 C29 126.0(10) . .
C32 N21 C29 123.4(10) . .
C31 N22 C35 123.9(11) . .
C31 N22 C33 110.8(10) . .
C35 N22 C33 121.7(10) . .
C34 N23 C30 125.0(10) . .
C34 N23 C32 109.2(9) . .
C30 N23 C32 123.2(9) . .
C34 N24 C36 123.2(11) . .
C34 N24 C33 111.9(10) . .
C36 N24 C33 121.9(10) . .
C37 N25 C35 123.9(11) . .
C37 N25 C38 111.9(10) . .
C35 N25 C38 122.9(11) . .
C37 N26 C41 124.7(10) . .
C37 N26 C39 110.7(10) . .
C41 N26 C39 122.2(9) . .
C40 N27 C36 123.9(11) . .
C40 N27 C38 111.8(10) . .
C36 N27 C38 119.7(10) . .
C40 N28 C39 112.0(10) . .
C40 N28 C42 124.2(10) . .
C39 N28 C42 122.2(10) . .
C1 O1 Nd1 160.3(8) . .
C7 O2 Nd1 157.1(8) . .
C25 O5 Nd1 151.5(8) . 2_677
C4 O8 Nd2 152.8(7) . 2_566
C22 O11 Nd2 153.6(8) . .
C28 O12 Nd2 160.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O6W 2.462(10) .
Nd1 O1W 2.462(9) .
Nd1 O2 2.471(9) .
Nd1 O9W 2.471(12) .
Nd1 O5 2.475(9) 2_677
Nd1 O7W 2.486(9) .
Nd1 O1 2.490(8) .
Nd1 O12W 2.526(11) .
Nd1 O2W 2.553(10) .
Nd2 O8W 2.444(11) .
Nd2 O8 2.466(9) 2_566
Nd2 O11 2.473(9) .
Nd2 O4W 2.482(10) .
Nd2 O12 2.485(8) .
Nd2 O3W 2.495(9) .
Nd2 O11W 2.498(11) .
Nd2 O10W 2.521(10) .
Nd2 O5W 2.550(9) .
C1 O1 1.241(13) .
C1 N1 1.402(16) .
C1 N2 1.504(14) .
C2 N1 1.428(13) .
C2 N3 1.458(16) .
C2 C3 1.573(16) .
C2 H2 0.9800 .
C3 N2 1.412(13) .
C3 N4 1.446(14) .
C3 H3 0.9800 .
C4 O8 1.240(14) .
C4 N4 1.343(15) .
C4 N3 1.367(15) .
C5 N2 1.4317(10) .
C5 N5 1.4320(10) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 N7 1.438(14) .
C6 N4 1.443(15) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 O2 1.237(14) .
C7 N6 1.325(15) .
C7 N5 1.343(14) .
C8 N7 1.445(16) .
C8 N5 1.469(14) .
C8 C9 1.539(15) .
C8 H8 0.9800 .
C9 N8 1.461(17) .
C9 N6 1.489(15) .
C9 H9 0.9800 .
C10 O9 1.214(15) .
C10 N8 1.352(15) .
C10 N7 1.360(15) .
C11 N9 1.420(16) .
C11 N6 1.482(14) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N8 1.468(14) .
C12 N11 1.476(14) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 O3 1.176(14) .
C13 N10 1.361(15) .
C13 N9 1.384(15) .
C14 N9 1.427(16) .
C14 N11 1.450(16) .
C14 C15 1.572(16) .
C14 H14 0.9800 .
C15 N12 1.444(17) .
C15 N10 1.462(15) .
C15 H15 0.9800 .
C16 O10 1.226(16) .
C16 N11 1.334(17) .
C16 N12 1.394(15) .
C17 N10 1.437(14) .
C17 N13 1.492(16) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N12 1.435(17) .
C18 N15 1.482(16) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 O4 1.238(14) .
C19 N14 1.351(16) .
C19 N13 1.362(16) .
C20 N13 1.407(16) .
C20 N15 1.453(15) .
C20 C21 1.604(18) .
C20 H20 0.9800 .
C21 N14 1.433(15) .
C21 N16 1.481(16) .
C21 H21 0.9800 .
C22 O11 1.281(14) .
C22 N16 1.324(15) .
C22 N15 1.341(16) .
C23 N14 1.400(15) .
C23 N17 1.469(16) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 N19 1.449(2) .
C24 N16 1.452(2) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 O5 1.233(14) .
C25 N17 1.349(15) .
C25 N18 1.401(16) .
C26 N17 1.435(16) .
C26 N19 1.444(14) .
C26 C27 1.533(16) .
C26 H26 0.9800 .
C27 N18 1.444(16) .
C27 N20 1.450(13) .
C27 H27 0.9800 .
C28 N19 1.268(15) .
C28 O12 1.279(14) .
C28 N20 1.319(15) .
C29 N18 1.430(15) .
C29 N21 1.467(14) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 N23 1.425(15) .
C30 N20 1.527(15) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 O6 1.238(16) .
C31 N22 1.332(15) .
C31 N21 1.341(16) .
C32 N21 1.449(16) .
C32 C33 1.470(16) .
C32 N23 1.485(15) .
C32 H32 0.9800 .
C33 N24 1.468(16) .
C33 N22 1.476(18) .
C33 H33 0.9800 .
C34 O13 1.242(15) .
C34 N24 1.326(16) .
C34 N23 1.370(14) .
C35 N25 1.425(16) .
C35 N22 1.462(16) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 N24 1.447(15) .
C36 N27 1.477(17) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 O7 1.222(15) .
C37 N25 1.349(17) .
C37 N26 1.377(14) .
C38 N25 1.470(15) .
C38 N27 1.482(15) .
C38 C39 1.532(17) .
C38 H38 0.9800 .
C39 N28 1.449(15) .
C39 N26 1.466(16) .
C39 H39 0.9800 .
C40 O14 1.233(16) .
C40 N27 1.334(16) .
C40 N28 1.335(17) .
C41 N1 1.413(16) .
C41 N26 1.431(17) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 N3 1.417(16) .
C42 N28 1.493(15) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
Cd1 Cl1 2.431(5) .
Cd1 Cl2 2.444(5) .
Cd1 Cl3 2.456(5) .
Cd1 Cl4 2.459(4) .
O5 Nd1 2.475(9) 2_677
O8 Nd2 2.466(9) 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_4
N1 C2 C3 N2 -8.5(12) . .
N3 C2 C3 N2 -129.0(9) . .
N1 C2 C3 N4 116.0(9) . .
N3 C2 C3 N4 -4.5(9) . .
N7 C8 C9 N8 1.5(11) . .
N5 C8 C9 N8 120.3(10) . .
N7 C8 C9 N6 -116.1(10) . .
N5 C8 C9 N6 2.7(12) . .
N9 C14 C15 N12 122.0(10) . .
N11 C14 C15 N12 2.9(12) . .
N9 C14 C15 N10 1.8(12) . .
N11 C14 C15 N10 -117.3(10) . .
N13 C20 C21 N14 4.1(11) . .
N15 C20 C21 N14 -116.3(10) . .
N13 C20 C21 N16 122.6(9) . .
N15 C20 C21 N16 2.1(11) . .
N17 C26 C27 N18 -5.2(11) . .
N19 C26 C27 N18 -122.3(10) . .
N17 C26 C27 N20 113.5(10) . .
N19 C26 C27 N20 -3.6(11) . .
N21 C32 C33 N24 120.8(11) . .
N23 C32 C33 N24 -0.7(13) . .
N21 C32 C33 N22 5.2(12) . .
N23 C32 C33 N22 -116.4(10) . .
N25 C38 C39 N28 122.3(10) . .
N27 C38 C39 N28 5.6(11) . .
N25 C38 C39 N26 2.4(12) . .
N27 C38 C39 N26 -114.3(9) . .
O1 C1 N1 C41 18.6(17) . .
N2 C1 N1 C41 -158.6(10) . .
O1 C1 N1 C2 178.5(11) . .
N2 C1 N1 C2 1.2(13) . .
N26 C41 N1 C1 -114.7(12) . .
N26 C41 N1 C2 88.7(13) . .
N3 C2 N1 C1 115.9(11) . .
C3 C2 N1 C1 4.2(12) . .
N3 C2 N1 C41 -84.7(14) . .
C3 C2 N1 C41 163.6(11) . .
N4 C3 N2 C5 73.2(14) . .
C2 C3 N2 C5 -171.8(10) . .
N4 C3 N2 C1 -106.2(10) . .
C2 C3 N2 C1 8.9(11) . .
N5 C5 N2 C3 -89.7(14) . .
N5 C5 N2 C1 89.6(12) . .
O1 C1 N2 C3 176.2(11) . .
N1 C1 N2 C3 -6.7(12) . .
O1 C1 N2 C5 -3.3(16) . .
N1 C1 N2 C5 173.9(9) . .
O8 C4 N3 C42 -6.9(16) . .
N4 C4 N3 C42 172.0(10) . .
O8 C4 N3 C2 -176.7(10) . .
N4 C4 N3 C2 2.3(12) . .
N28 C42 N3 C4 109.5(12) . .
N28 C42 N3 C2 -81.7(13) . .
N1 C2 N3 C4 -112.0(11) . .
C3 C2 N3 C4 1.6(11) . .
N1 C2 N3 C42 78.0(13) . .
C3 C2 N3 C42 -168.3(9) . .
O8 C4 N4 C6 -1.3(16) . .
N3 C4 N4 C6 179.9(9) . .
O8 C4 N4 C3 173.1(10) . .
N3 C4 N4 C3 -5.7(12) . .
N7 C6 N4 C4 -105.6(12) . .
N7 C6 N4 C3 80.4(13) . .
N2 C3 N4 C4 124.9(10) . .
C2 C3 N4 C4 6.5(11) . .
N2 C3 N4 C6 -60.7(13) . .
C2 C3 N4 C6 -179.1(9) . .
O2 C7 N5 C5 3(2) . .
N6 C7 N5 C5 -174.5(10) . .
O2 C7 N5 C8 -178.9(12) . .
N6 C7 N5 C8 4.0(15) . .
N2 C5 N5 C7 -98.5(14) . .
N2 C5 N5 C8 83.1(14) . .
N7 C8 N5 C7 106.1(11) . .
C9 C8 N5 C7 -4.2(14) . .
N7 C8 N5 C5 -75.3(13) . .
C9 C8 N5 C5 174.3(10) . .
O2 C7 N6 C11 -13(2) . .
N5 C7 N6 C11 163.6(11) . .
O2 C7 N6 C9 -179.0(12) . .
N5 C7 N6 C9 -2.0(15) . .
N9 C11 N6 C7 113.2(13) . .
N9 C11 N6 C9 -82.3(14) . .
N8 C9 N6 C7 -111.7(12) . .
C8 C9 N6 C7 -0.7(14) . .
N8 C9 N6 C11 82.0(14) . .
C8 C9 N6 C11 -166.9(11) . .
O9 C10 N7 C6 -8.0(19) . .
N8 C10 N7 C6 172.3(10) . .
O9 C10 N7 C8 -175.4(12) . .
N8 C10 N7 C8 4.9(13) . .
N4 C6 N7 C10 101.2(13) . .
N4 C6 N7 C8 -93.0(14) . .
N5 C8 N7 C10 -113.8(10) . .
C9 C8 N7 C10 -3.9(12) . .
N5 C8 N7 C6 79.2(13) . .
C9 C8 N7 C6 -170.8(10) . .
O9 C10 N8 C9 176.5(12) . .
N7 C10 N8 C9 -3.8(13) . .
O9 C10 N8 C12 15.7(18) . .
N7 C10 N8 C12 -164.5(10) . .
N6 C9 N8 C10 111.5(11) . .
C8 C9 N8 C10 1.3(13) . .
N6 C9 N8 C12 -87.6(13) . .
C8 C9 N8 C12 162.2(9) . .
N11 C12 N8 C10 -114.6(12) . .
N11 C12 N8 C9 86.7(13) . .
O3 C13 N9 C11 13(2) . .
N10 C13 N9 C11 -163.9(11) . .
O3 C13 N9 C14 172.3(13) . .
N10 C13 N9 C14 -4.9(14) . .
N6 C11 N9 C13 -115.7(12) . .
N6 C11 N9 C14 87.0(14) . .
N11 C14 N9 C13 111.5(12) . .
C15 C14 N9 C13 1.7(14) . .
N11 C14 N9 C11 -89.6(14) . .
C15 C14 N9 C11 160.7(11) . .
O3 C13 N10 C17 -13.0(19) . .
N9 C13 N10 C17 164.2(10) . .
O3 C13 N10 C15 -171.0(12) . .
N9 C13 N10 C15 6.2(13) . .
N13 C17 N10 C13 125.1(11) . .
N13 C17 N10 C15 -78.8(13) . .
N12 C15 N10 C13 -117.0(11) . .
C14 C15 N10 C13 -5.0(13) . .
N12 C15 N10 C17 85.0(13) . .
C14 C15 N10 C17 -163.0(10) . .
O10 C16 N11 C14 -172.3(12) . .
N12 C16 N11 C14 8.1(15) . .
O10 C16 N11 C12 -15.7(19) . .
N12 C16 N11 C12 164.8(10) . .
N9 C14 N11 C16 -117.6(12) . .
C15 C14 N11 C16 -6.8(13) . .
N9 C14 N11 C12 85.6(13) . .
C15 C14 N11 C12 -163.7(9) . .
N8 C12 N11 C16 122.6(12) . .
N8 C12 N11 C14 -82.2(13) . .
O10 C16 N12 C18 15(2) . .
N11 C16 N12 C18 -165.2(11) . .
O10 C16 N12 C15 174.7(13) . .
N11 C16 N12 C15 -5.7(14) . .
N15 C18 N12 C16 -119.2(12) . .
N15 C18 N12 C15 84.0(14) . .
N10 C15 N12 C16 112.5(11) . .
C14 C15 N12 C16 1.4(13) . .
N10 C15 N12 C18 -88.5(14) . .
C14 C15 N12 C18 160.4(11) . .
O4 C19 N13 C20 178.4(11) . .
N14 C19 N13 C20 -1.8(13) . .
O4 C19 N13 C17 12.7(16) . .
N14 C19 N13 C17 -167.4(9) . .
N15 C20 N13 C19 111.1(11) . .
C21 C20 N13 C19 -1.6(12) . .
N15 C20 N13 C17 -84.1(14) . .
C21 C20 N13 C17 163.1(9) . .
N10 C17 N13 C19 -116.0(11) . .
N10 C17 N13 C20 80.3(13) . .
O4 C19 N14 C23 -10.2(18) . .
N13 C19 N14 C23 169.9(10) . .
O4 C19 N14 C21 -175.2(11) . .
N13 C19 N14 C21 5.0(13) . .
N17 C23 N14 C19 101.9(13) . .
N17 C23 N14 C21 -94.3(13) . .
N16 C21 N14 C19 -112.1(11) . .
C20 C21 N14 C19 -5.6(12) . .
N16 C21 N14 C23 82.9(13) . .
C20 C21 N14 C23 -170.6(10) . .
O11 C22 N15 C20 -177.9(11) . .
N16 C22 N15 C20 -0.4(14) . .
O11 C22 N15 C18 -17.8(17) . .
N16 C22 N15 C18 159.6(10) . .
N13 C20 N15 C22 -114.0(12) . .
C21 C20 N15 C22 -1.2(12) . .
N13 C20 N15 C18 85.6(14) . .
C21 C20 N15 C18 -161.6(10) . .
N12 C18 N15 C22 119.5(12) . .
N12 C18 N15 C20 -82.5(13) . .
O11 C22 N16 C24 -9(2) . .
N15 C22 N16 C24 173.5(11) . .
O11 C22 N16 C21 179.5(11) . .
N15 C22 N16 C21 2.1(14) . .
N19 C24 N16 C22 -77.4(18) . .
N19 C24 N16 C21 93.9(14) . .
N14 C21 N16 C22 104.3(12) . .
C20 C21 N16 C22 -2.6(12) . .
N14 C21 N16 C24 -68.8(13) . .
C20 C21 N16 C24 -175.7(9) . .
O5 C25 N17 C26 173.6(11) . .
N18 C25 N17 C26 -9.4(12) . .
O5 C25 N17 C23 2.5(18) . .
N18 C25 N17 C23 179.4(9) . .
N19 C26 N17 C25 116.7(10) . .
C27 C26 N17 C25 9.1(12) . .
N19 C26 N17 C23 -72.3(13) . .
C27 C26 N17 C23 -179.9(10) . .
N14 C23 N17 C25 -106.3(13) . .
N14 C23 N17 C26 83.7(14) . .
O5 C25 N18 C29 -8.7(17) . .
N17 C25 N18 C29 174.1(10) . .
O5 C25 N18 C27 -177.1(10) . .
N17 C25 N18 C27 5.7(13) . .
N21 C29 N18 C25 110.0(12) . .
N21 C29 N18 C27 -83.0(14) . .
N20 C27 N18 C25 -111.0(11) . .
C26 C27 N18 C25 -0.1(12) . .
N20 C27 N18 C29 80.4(14) . .
C26 C27 N18 C29 -168.6(10) . .
O12 C28 N19 C26 180.0(12) . .
N20 C28 N19 C26 2.2(16) . .
O12 C28 N19 C24 -11(2) . .
N20 C28 N19 C24 170.9(11) . .
N17 C26 N19 C28 -109.3(12) . .
C27 C26 N19 C28 1.2(14) . .
N17 C26 N19 C24 80.0(12) . .
C27 C26 N19 C24 -169.5(10) . .
N16 C24 N19 C28 83.6(18) . .
N16 C24 N19 C26 -107.4(13) . .
N19 C28 N20 C27 -4.8(15) . .
O12 C28 N20 C27 177.3(11) . .
N19 C28 N20 C30 -161.9(11) . .
O12 C28 N20 C30 20.2(18) . .
N18 C27 N20 C28 116.4(11) . .
C26 C27 N20 C28 5.3(13) . .
N18 C27 N20 C30 -85.7(13) . .
C26 C27 N20 C30 163.2(9) . .
N23 C30 N20 C28 -114.3(12) . .
N23 C30 N20 C27 90.5(12) . .
O6 C31 N21 C32 176.7(12) . .
N22 C31 N21 C32 -0.1(14) . .
O6 C31 N21 C29 10(2) . .
N22 C31 N21 C29 -166.3(11) . .
C33 C32 N21 C31 -3.5(13) . .
N23 C32 N21 C31 111.9(11) . .
C33 C32 N21 C29 163.2(10) . .
N23 C32 N21 C29 -81.4(13) . .
N18 C29 N21 C31 -108.1(14) . .
N18 C29 N21 C32 87.5(14) . .
O6 C31 N22 C35 -14(2) . .
N21 C31 N22 C35 162.4(11) . .
O6 C31 N22 C33 -173.1(12) . .
N21 C31 N22 C33 3.7(15) . .
N25 C35 N22 C31 116.9(14) . .
N25 C35 N22 C33 -86.6(15) . .
N24 C33 N22 C31 -116.0(11) . .
C32 C33 N22 C31 -5.5(14) . .
N24 C33 N22 C35 84.8(14) . .
C32 C33 N22 C35 -164.8(11) . .
O13 C34 N23 C30 -13(2) . .
N24 C34 N23 C30 167.0(11) . .
O13 C34 N23 C32 -175.6(13) . .
N24 C34 N23 C32 4.8(14) . .
N20 C30 N23 C34 115.8(12) . .
N20 C30 N23 C32 -84.3(13) . .
N21 C32 N23 C34 -118.7(11) . .
C33 C32 N23 C34 -2.3(14) . .
N21 C32 N23 C30 78.7(14) . .
C33 C32 N23 C30 -165.0(11) . .
O13 C34 N24 C36 14(2) . .
N23 C34 N24 C36 -166.2(12) . .
O13 C34 N24 C33 175.0(13) . .
N23 C34 N24 C33 -5.4(15) . .
N27 C36 N24 C34 -112.1(14) . .
N27 C36 N24 C33 89.0(14) . .
C32 C33 N24 C34 3.7(15) . .
N22 C33 N24 C34 113.1(12) . .
C32 C33 N24 C36 164.8(12) . .
N22 C33 N24 C36 -85.8(14) . .
O7 C37 N25 C35 9(2) . .
N26 C37 N25 C35 -170.0(11) . .
O7 C37 N25 C38 176.6(12) . .
N26 C37 N25 C38 -2.3(14) . .
N22 C35 N25 C37 -109.0(14) . .
N22 C35 N25 C38 84.7(15) . .
N27 C38 N25 C37 108.5(12) . .
C39 C38 N25 C37 -0.2(13) . .
N27 C38 N25 C35 -83.7(14) . .
C39 C38 N25 C35 167.6(11) . .
O7 C37 N26 C41 -12.1(19) . .
N25 C37 N26 C41 166.9(11) . .
O7 C37 N26 C39 -174.9(12) . .
N25 C37 N26 C39 4.0(13) . .
N1 C41 N26 C37 116.8(12) . .
N1 C41 N26 C39 -82.2(13) . .
N28 C39 N26 C37 -116.8(11) . .
C38 C39 N26 C37 -3.9(12) . .
N28 C39 N26 C41 79.9(13) . .
C38 C39 N26 C41 -167.3(10) . .
O14 C40 N27 C36 -17(2) . .
N28 C40 N27 C36 163.1(11) . .
O14 C40 N27 C38 -173.1(12) . .
N28 C40 N27 C38 7.3(14) . .
N24 C36 N27 C40 117.8(12) . .
N24 C36 N27 C38 -88.2(13) . .
N25 C38 N27 C40 -117.9(12) . .
C39 C38 N27 C40 -8.0(13) . .
N25 C38 N27 C36 85.2(13) . .
C39 C38 N27 C36 -165.0(10) . .
O14 C40 N28 C39 177.3(12) . .
N27 C40 N28 C39 -3.2(14) . .
O14 C40 N28 C42 12(2) . .
N27 C40 N28 C42 -168.7(10) . .
N26 C39 N28 C40 110.9(12) . .
C38 C39 N28 C40 -2.0(13) . .
N26 C39 N28 C42 -83.2(13) . .
C38 C39 N28 C42 163.9(10) . .
N3 C42 N28 C40 -108.9(13) . .
N3 C42 N28 C39 86.9(13) . .
N1 C1 O1 Nd1 162.4(17) . .
N2 C1 O1 Nd1 -21(3) . .
O6W Nd1 O1 C1 -180(2) . .
O1W Nd1 O1 C1 -40(3) . .
O2 Nd1 O1 C1 -8(2) . .
O9W Nd1 O1 C1 -85(2) . .
O5 Nd1 O1 C1 139(2) 2_677 .
O7W Nd1 O1 C1 100(2) . .
O12W Nd1 O1 C1 -131(2) . .
O2W Nd1 O1 C1 50(2) . .
N6 C7 O2 Nd1 -130.3(17) . .
N5 C7 O2 Nd1 53(3) . .
O6W Nd1 O2 C7 -3(2) . .
O1W Nd1 O2 C7 143(2) . .
O9W Nd1 O2 C7 58(2) . .
O5 Nd1 O2 C7 -164.4(19) 2_677 .
O7W Nd1 O2 C7 -80(2) . .
O1 Nd1 O2 C7 -17(2) . .
O12W Nd1 O2 C7 101(2) . .
O2W Nd1 O2 C7 -142(2) . .
N17 C25 O5 Nd1 -87(2) . 2_677
N18 C25 O5 Nd1 96.3(17) . 2_677
N4 C4 O8 Nd2 -88.7(19) . 2_566
N3 C4 O8 Nd2 90.0(19) . 2_566
N16 C22 O11 Nd2 53(2) . .
N15 C22 O11 Nd2 -130.3(15) . .
O8W Nd2 O11 C22 58.7(18) . .
O8 Nd2 O11 C22 -162.2(17) 2_566 .
O4W Nd2 O11 C22 145.3(19) . .
O12 Nd2 O11 C22 -14.9(18) . .
O3W Nd2 O11 C22 0(2) . .
O11W Nd2 O11 C22 -79.1(18) . .
O10W Nd2 O11 C22 103.4(18) . .
O5W Nd2 O11 C22 -140.4(19) . .
N19 C28 O12 Nd2 -15(3) . .
N20 C28 O12 Nd2 162.4(15) . .
O8W Nd2 O12 C28 -84(2) . .
O8 Nd2 O12 C28 139(2) 2_566 .
O11 Nd2 O12 C28 -9(2) . .
O4W Nd2 O12 C28 -39(2) . .
O3W Nd2 O12 C28 -179(2) . .
O11W Nd2 O12 C28 99(2) . .
O10W Nd2 O12 C28 -133(2) . .
O5W Nd2 O12 C28 48(2) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.005 0.000 0.500 1674 1033 ' '
2 0.249 0.689 0.794 66 33 ' '
3 0.256 0.845 0.685 8 4 ' '
4 0.751 0.311 0.206 66 30 ' '
5 0.744 0.155 0.315 8 3 ' '
