#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:08:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179441 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/38/4333839.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_4333839
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 H52 Nd N28 O19, 2(Cd Cl4), H3 O, 37(H2 O)'
_chemical_formula_sum            'C42 H129 Cd2 Cl8 N28 Nd O57'
_chemical_formula_weight         2591.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.578(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.838(3)
_cell_length_b                   17.076(3)
_cell_length_c                   28.960(5)
_cell_measurement_temperature    223(2)
_cell_volume                     8287(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0926
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            67551
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.518
_exptl_absorpt_correction_T_max  0.7718
_exptl_absorpt_correction_T_min  0.6937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_description       prism
_exptl_crystal_F_000             5300
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.777
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         15904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0975
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1594P)²+41.3606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2736
_refine_ls_wR_factor_ref         0.2856
_reflns_number_gt                11244
_reflns_number_total             15904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302145j_si_001_09.cif
_cod_data_source_block           p04'
_cod_original_cell_volume        8288(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4333839
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
O6W O 0.8154(6) 0.0868(6) 0.2889(5) 0.087(4) Uani 1 1 d .
O1W O 0.4984(6) 0.0128(5) 0.1055(3) 0.058(2) Uani 1 1 d .
O2W O 0.6656(5) -0.1453(4) 0.1623(3) 0.055(2) Uani 1 1 d .
O3W O 0.6579(6) -0.0332(6) 0.0945(4) 0.076(2) Uani 1 1 d .
O4W O 0.7486(7) 0.0018(5) 0.1888(4) 0.076(2) Uani 1 1 d .
O5W O 0.6621(8) 0.0915(13) 0.2371(7) 0.154(7) Uani 1 1 d .
Nd1 Nd 0.60520(3) -0.01370(3) 0.168789(19) 0.03127(18) Uani 1 1 d .
Cl1 Cl 0.86154(17) -0.23521(17) 0.47610(10) 0.0464(6) Uani 1 1 d .
Cl2 Cl 0.61242(18) -0.2238(2) 0.46492(12) 0.0593(8) Uani 1 1 d .
Cl3 Cl 0.7401(3) -0.3230(3) 0.57054(19) 0.0993(17) Uani 1 1 d .
Cl4 Cl 0.7473(2) -0.09424(18) 0.56042(11) 0.0535(7) Uani 1 1 d .
Cl5 Cl 0.85008(18) 0.12472(18) 0.61992(10) 0.0507(7) Uani 1 1 d .
Cl6 Cl 0.7793(2) -0.06151(19) 0.69691(13) 0.0595(8) Uani 1 1 d .
Cl7 Cl 0.61888(18) 0.08773(18) 0.62325(12) 0.0553(8) Uani 1 1 d .
Cl8 Cl 0.7498(2) 0.1533(2) 0.73833(14) 0.0742(11) Uani 1 1 d .
Cd1 Cd 0.73744(5) -0.21357(5) 0.51445(3) 0.0474(3) Uani 1 1 d .
Cd2 Cd 0.75042(5) 0.07161(5) 0.66806(3) 0.0462(3) Uani 1 1 d .
C1 C 0.4733(6) 0.1177(5) 0.2230(4) 0.034(2) Uani 1 1 d .
C2 C 0.3905(6) 0.1947(5) 0.2637(4) 0.033(2) Uani 1 1 d .
H2 H 0.3332 0.1805 0.2600 0.040 Uiso 1 1 calc R
C3 C 0.4169(6) 0.2416(5) 0.2221(4) 0.033(2) Uani 1 1 d .
H3 H 0.3704 0.2616 0.2020 0.040 Uiso 1 1 calc R
C4 C 0.4510(7) 0.3133(6) 0.2881(4) 0.042(3) Uani 1 1 d .
C5 C 0.4819(5) 0.1935(6) 0.1513(3) 0.031(2) Uani 1 1 d .
H5A H 0.4815 0.1422 0.1361 0.037 Uiso 1 1 calc R
H5B H 0.4415 0.2261 0.1338 0.037 Uiso 1 1 calc R
C6 C 0.4966(6) 0.3672(5) 0.2172(4) 0.038(2) Uani 1 1 d .
H6A H 0.5065 0.4129 0.2374 0.046 Uiso 1 1 calc R
H6B H 0.4570 0.3822 0.1917 0.046 Uiso 1 1 calc R
C7 C 0.6260(5) 0.1888(5) 0.1428(3) 0.0262(19) Uani 1 1 d .
C8 C 0.5707(6) 0.3140(5) 0.1514(3) 0.027(2) Uani 1 1 d .
H8 H 0.5340 0.3424 0.1284 0.033 Uiso 1 1 calc R
C9 C 0.6591(5) 0.3228(5) 0.1420(3) 0.0249(18) Uani 1 1 d .
H9 H 0.6648 0.3498 0.1122 0.030 Uiso 1 1 calc R
C10 C 0.6415(6) 0.3781(5) 0.2121(3) 0.032(2) Uani 1 1 d .
C11 C 0.7616(8) 0.2192(7) 0.1228(4) 0.053(2) Uani 1 1 d .
H11A H 0.7593 0.1632 0.1156 0.064 Uiso 1 1 calc R
H11B H 0.7643 0.2475 0.0936 0.064 Uiso 1 1 calc R
C12 C 0.7668(6) 0.4099(5) 0.1801(4) 0.033(2) Uani 1 1 d .
H12A H 0.7676 0.4529 0.2026 0.040 Uiso 1 1 calc R
H12B H 0.7680 0.4328 0.1491 0.040 Uiso 1 1 calc R
C13 C 0.8793(6) 0.1766(5) 0.1717(3) 0.030(2) Uani 1 1 d .
C14 C 0.8685(6) 0.3113(5) 0.1564(3) 0.0271(19) Uani 1 1 d .
H14 H 0.8682 0.3383 0.1261 0.033 Uiso 1 1 calc R
C15 C 0.9561(5) 0.2914(5) 0.1780(3) 0.0271(19) Uani 1 1 d .
H15 H 0.9965 0.3022 0.1561 0.033 Uiso 1 1 calc R
C16 C 0.8978(6) 0.3790(6) 0.2246(3) 0.031(2) Uani 1 1 d .
C17 C 1.0180(6) 0.1641(5) 0.2097(4) 0.038(2) Uani 1 1 d .
H17A H 1.0661 0.1806 0.1957 0.046 Uiso 1 1 calc R
H17B H 1.0087 0.1088 0.2020 0.046 Uiso 1 1 calc R
C18 C 1.0393(6) 0.3581(5) 0.2462(4) 0.036(2) Uani 1 1 d .
H18A H 1.0833 0.3522 0.2267 0.043 Uiso 1 1 calc R
H18B H 1.0397 0.4122 0.2575 0.043 Uiso 1 1 calc R
C19 C 1.0120(6) 0.1104(6) 0.2889(4) 0.039(2) Uani 1 1 d .
C20 C 1.0847(6) 0.2275(5) 0.2833(4) 0.033(2) Uani 1 1 d .
H20 H 1.1382 0.2273 0.2718 0.039 Uiso 1 1 calc R
C21 C 1.0883(6) 0.2003(5) 0.3343(4) 0.032(2) Uani 1 1 d .
H21 H 1.1439 0.1924 0.3480 0.039 Uiso 1 1 calc R
C22 C 1.0326(6) 0.3234(5) 0.3273(4) 0.031(2) Uani 1 1 d .
C23 C 1.0516(6) 0.0703(5) 0.3689(4) 0.039(2) Uani 1 1 d .
H23A H 1.1073 0.0693 0.3823 0.046 Uiso 1 1 calc R
H23B H 1.0391 0.0188 0.3551 0.046 Uiso 1 1 calc R
C24 C 1.0519(7) 0.2721(5) 0.4060(4) 0.040(2) Uani 1 1 d .
H24A H 1.0401 0.3263 0.4143 0.048 Uiso 1 1 calc R
H24B H 1.1060 0.2599 0.4196 0.048 Uiso 1 1 calc R
C25 C 0.9474(6) 0.0268(5) 0.4162(4) 0.036(2) Uani 1 1 d .
C26 C 1.0172(7) 0.1417(5) 0.4397(4) 0.037(2) Uani 1 1 d .
H26 H 1.0729 0.1385 0.4540 0.045 Uiso 1 1 calc R
C27 C 0.9563(7) 0.1227(6) 0.4750(4) 0.041(2) Uani 1 1 d .
H27 H 0.9840 0.1172 0.5066 0.049 Uiso 1 1 calc R
C28 C 0.9297(8) 0.2471(6) 0.4460(4) 0.048(3) Uani 1 1 d .
C29 C 0.8672(6) 0.0033(5) 0.4825(4) 0.037(2) Uani 1 1 d .
H29A H 0.8847 0.0031 0.5158 0.044 Uiso 1 1 calc R
H29B H 0.8689 -0.0508 0.4714 0.044 Uiso 1 1 calc R
C30 C 0.8448(9) 0.2067(7) 0.5057(5) 0.059(3) Uani 1 1 d .
H30A H 0.8674 0.1914 0.5369 0.071 Uiso 1 1 calc R
H30B H 0.8351 0.2633 0.5063 0.071 Uiso 1 1 calc R
C31 C 0.7272(6) -0.0126(6) 0.4532(3) 0.032(2) Uani 1 1 d .
C32 C 0.7561(7) 0.0871(5) 0.5068(4) 0.038(2) Uani 1 1 d .
H32 H 0.7744 0.0750 0.5395 0.046 Uiso 1 1 calc R
C33 C 0.6644(7) 0.0798(7) 0.4979(4) 0.046(3) Uani 1 1 d .
H33 H 0.6403 0.0631 0.5262 0.056 Uiso 1 1 calc R
C34 C 0.7040(8) 0.2078(5) 0.4847(4) 0.047(3) Uani 1 1 d .
C35 C 0.5797(6) -0.0105(6) 0.4440(4) 0.040(3) Uani 1 1 d .
H35A H 0.5482 -0.0215 0.4700 0.048 Uiso 1 1 calc R
H35B H 0.5883 -0.0603 0.4284 0.048 Uiso 1 1 calc R
C36 C 0.5619(8) 0.1878(7) 0.4834(4) 0.053(2) Uani 1 1 d .
H36A H 0.5660 0.2447 0.4875 0.064 Uiso 1 1 calc R
H36B H 0.5380 0.1665 0.5103 0.064 Uiso 1 1 calc R
C37 C 0.5297(6) 0.0314(6) 0.3650(4) 0.040(3) Uani 1 1 d .
C38 C 0.4759(6) 0.0951(7) 0.4242(4) 0.043(3) Uani 1 1 d .
H38 H 0.4423 0.0715 0.4468 0.052 Uiso 1 1 calc R
C39 C 0.4268(6) 0.1161(6) 0.3794(4) 0.038(2) Uani 1 1 d .
H39 H 0.3728 0.0927 0.3778 0.045 Uiso 1 1 calc R
C40 C 0.4743(7) 0.2309(6) 0.4145(4) 0.039(2) Uani 1 1 d .
C41 C 0.4382(7) 0.0622(6) 0.2984(4) 0.045(3) Uani 1 1 d .
H41A H 0.3819 0.0487 0.3001 0.054 Uiso 1 1 calc R
H41B H 0.4651 0.0159 0.2874 0.054 Uiso 1 1 calc R
C42 C 0.3742(7) 0.2453(6) 0.3444(4) 0.045(3) Uani 1 1 d .
H42A H 0.3210 0.2218 0.3391 0.055 Uiso 1 1 calc R
H42B H 0.3681 0.2985 0.3562 0.055 Uiso 1 1 calc R
N1 N 0.4435(5) 0.1263(4) 0.2652(3) 0.0360(19) Uani 1 1 d .
N2 N 0.4597(5) 0.1833(4) 0.1986(3) 0.0287(17) Uani 1 1 d .
N3 N 0.4102(5) 0.2488(5) 0.3007(3) 0.041(2) Uani 1 1 d .
N4 N 0.4642(5) 0.3047(4) 0.2434(3) 0.0307(18) Uani 1 1 d .
N5 N 0.5592(5) 0.2290(5) 0.1490(3) 0.0357(19) Uani 1 1 d .
N6 N 0.6890(4) 0.2410(4) 0.1419(3) 0.0250(16) Uani 1 1 d .
N7 N 0.5705(4) 0.3458(4) 0.1981(3) 0.0289(17) Uani 1 1 d .
N8 N 0.6959(5) 0.3664(5) 0.1815(3) 0.0338(18) Uani 1 1 d .
N9 N 0.8327(4) 0.2340(4) 0.1517(3) 0.0242(15) Uani 1 1 d .
N10 N 0.9516(5) 0.2089(5) 0.1893(3) 0.038(2) Uani 1 1 d .
N11 N 0.8381(5) 0.3601(4) 0.1908(3) 0.0261(16) Uani 1 1 d .
N12 N 0.9641(5) 0.3434(4) 0.2181(3) 0.0294(17) Uani 1 1 d .
N13 N 1.0329(5) 0.1714(4) 0.2596(3) 0.0335(18) Uani 1 1 d .
N14 N 1.0431(5) 0.1285(4) 0.3328(3) 0.0340(19) Uani 1 1 d .
N15 N 1.0520(5) 0.3066(4) 0.2848(3) 0.0293(17) Uani 1 1 d .
N16 N 1.0493(5) 0.2662(4) 0.3565(3) 0.0311(18) Uani 1 1 d .
N17 N 1.0006(6) 0.0840(4) 0.4057(4) 0.042(2) Uani 1 1 d .
N18 N 0.9222(5) 0.0490(4) 0.4592(3) 0.038(2) Uani 1 1 d .
N19 N 0.9958(5) 0.2201(4) 0.4258(3) 0.0364(19) Uani 1 1 d .
N20 N 0.9055(6) 0.1908(5) 0.4725(3) 0.048(3) Uani 1 1 d .
N21 N 0.7860(5) 0.0305(4) 0.4761(3) 0.0336(19) Uani 1 1 d .
N22 N 0.6549(5) 0.0203(5) 0.4617(3) 0.037(2) Uani 1 1 d .
N23 N 0.7709(6) 0.1687(5) 0.4962(4) 0.045(2) Uani 1 1 d .
N24 N 0.6377(6) 0.1574(5) 0.4830(3) 0.043(2) Uani 1 1 d .
N25 N 0.5341(5) 0.0416(5) 0.4115(3) 0.036(2) Uani 1 1 d .
N26 N 0.4740(5) 0.0824(5) 0.3444(3) 0.035(2) Uani 1 1 d .
N27 N 0.5067(7) 0.1708(6) 0.4401(4) 0.055(3) Uani 1 1 d .
N28 N 0.4234(5) 0.1990(5) 0.3790(3) 0.039(2) Uani 1 1 d .
O1 O 0.5098(5) 0.0573(4) 0.2114(2) 0.0376(16) Uani 1 1 d .
O2 O 0.6322(4) 0.1182(3) 0.1398(2) 0.0341(15) Uani 1 1 d .
O3 O 0.8632(4) 0.1061(4) 0.1716(3) 0.0403(17) Uani 1 1 d .
O4 O 0.9755(5) 0.0522(4) 0.2761(3) 0.047(2) Uani 1 1 d .
O5 O 0.9265(5) -0.0314(4) 0.3958(3) 0.053(2) Uani 1 1 d .
O6 O 0.7349(4) -0.0699(4) 0.4287(2) 0.0389(17) Uani 1 1 d .
O7 O 0.5726(5) -0.0122(4) 0.3447(3) 0.0471(19) Uani 1 1 d .
O8 O 0.4704(5) 0.3696(4) 0.3127(3) 0.052(2) Uani 1 1 d .
O9 O 0.6543(4) 0.4150(4) 0.2495(3) 0.0409(17) Uani 1 1 d .
O10 O 0.8861(4) 0.4268(4) 0.2565(2) 0.0340(15) Uani 1 1 d .
O11 O 1.0019(5) 0.3898(4) 0.3371(3) 0.0411(17) Uani 1 1 d .
O12 O 0.9037(7) 0.3130(5) 0.4417(4) 0.084(4) Uani 1 1 d .
O13 O 0.6964(6) 0.2790(4) 0.4754(4) 0.073(3) Uani 1 1 d .
O14 O 0.4872(6) 0.3011(5) 0.4209(3) 0.064(3) 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'
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'
Cl Cl 0.1484 0.1585 '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'
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
O10 Nd1 O3W 138.6(3) 2_645 .
O10 Nd1 O11 75.8(2) 2_645 2_645
O3W Nd1 O11 100.2(3) . 2_645
O10 Nd1 O1 74.8(2) 2_645 .
O3W Nd1 O1 146.2(3) . .
O11 Nd1 O1 81.5(2) 2_645 .
O10 Nd1 O4W 81.9(3) 2_645 .
O3W Nd1 O4W 77.7(4) . .
O11 Nd1 O4W 142.9(3) 2_645 .
O1 Nd1 O4W 120.7(3) . .
O10 Nd1 O2 134.7(2) 2_645 .
O3W Nd1 O2 74.2(3) . .
O11 Nd1 O2 139.0(2) 2_645 .
O1 Nd1 O2 82.6(2) . .
O4W Nd1 O2 76.7(3) . .
O10 Nd1 O2W 72.1(3) 2_645 .
O3W Nd1 O2W 67.7(3) . .
O11 Nd1 O2W 71.8(3) 2_645 .
O1 Nd1 O2W 141.5(2) . .
O4W Nd1 O2W 73.3(3) . .
O2 Nd1 O2W 135.4(2) . .
O10 Nd1 O1W 136.5(3) 2_645 .
O3W Nd1 O1W 70.8(3) . .
O11 Nd1 O1W 66.0(2) 2_645 .
O1 Nd1 O1W 79.5(3) . .
O4W Nd1 O1W 141.6(3) . .
O2 Nd1 O1W 74.1(2) . .
O2W Nd1 O1W 112.5(3) . .
O10 Nd1 O5W 69.0(5) 2_645 .
O3W Nd1 O5W 126.2(4) . .
O11 Nd1 O5W 133.6(4) 2_645 .
O1 Nd1 O5W 61.1(4) . .
O4W Nd1 O5W 59.7(4) . .
O2 Nd1 O5W 65.7(5) . .
O2W Nd1 O5W 121.6(4) . .
O1W Nd1 O5W 125.7(4) . .
Cl4 Cd1 Cl2 113.05(12) . .
Cl4 Cd1 Cl3 106.11(17) . .
Cl2 Cd1 Cl3 106.99(16) . .
Cl4 Cd1 Cl1 110.70(11) . .
Cl2 Cd1 Cl1 116.23(11) . .
Cl3 Cd1 Cl1 102.63(12) . .
Cl6 Cd2 Cl5 114.28(11) . .
Cl6 Cd2 Cl8 105.03(14) . .
Cl5 Cd2 Cl8 108.48(11) . .
Cl6 Cd2 Cl7 114.82(12) . .
Cl5 Cd2 Cl7 106.72(11) . .
Cl8 Cd2 Cl7 107.15(13) . .
O1 C1 N2 127.5(9) . .
O1 C1 N1 123.6(9) . .
N2 C1 N1 108.9(8) . .
N3 C2 N1 113.3(9) . .
N3 C2 C3 100.7(7) . .
N1 C2 C3 102.3(7) . .
N3 C2 H2 113.1 . .
N1 C2 H2 113.1 . .
C3 C2 H2 113.1 . .
N2 C3 N4 116.0(8) . .
N2 C3 C2 101.9(7) . .
N4 C3 C2 104.0(8) . .
N2 C3 H3 111.4 . .
N4 C3 H3 111.4 . .
C2 C3 H3 111.4 . .
O8 C4 N4 126.1(10) . .
O8 C4 N3 126.2(11) . .
N4 C4 N3 107.7(9) . .
N5 C5 N2 114.0(8) . .
N5 C5 H5A 108.8 . .
N2 C5 H5A 108.8 . .
N5 C5 H5B 108.8 . .
N2 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
N4 C6 N7 113.2(7) . .
N4 C6 H6A 108.9 . .
N7 C6 H6A 108.9 . .
N4 C6 H6B 108.9 . .
N7 C6 H6B 108.9 . .
H6A C6 H6B 107.8 . .
O2 C7 N5 126.6(9) . .
O2 C7 N6 124.4(8) . .
N5 C7 N6 109.0(7) . .
N7 C8 N5 113.6(7) . .
N7 C8 C9 102.5(7) . .
N5 C8 C9 102.3(7) . .
N7 C8 H8 112.5 . .
N5 C8 H8 112.5 . .
C9 C8 H8 112.5 . .
N8 C9 N6 111.4(7) . .
N8 C9 C8 104.8(7) . .
N6 C9 C8 104.0(6) . .
N8 C9 H9 112.1 . .
N6 C9 H9 112.1 . .
C8 C9 H9 112.1 . .
O9 C10 N7 122.7(9) . .
O9 C10 N8 124.8(9) . .
N7 C10 N8 112.5(8) . .
N9 C11 N6 115.4(9) . .
N9 C11 H11A 108.4 . .
N6 C11 H11A 108.4 . .
N9 C11 H11B 108.4 . .
N6 C11 H11B 108.4 . .
H11A C11 H11B 107.5 . .
N8 C12 N11 111.2(7) . .
N8 C12 H12A 109.4 . .
N11 C12 H12A 109.4 . .
N8 C12 H12B 109.4 . .
N11 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
O3 C13 N9 126.2(9) . .
O3 C13 N10 124.9(9) . .
N9 C13 N10 108.7(7) . .
N11 C14 N9 114.9(7) . .
N11 C14 C15 103.5(7) . .
N9 C14 C15 101.7(7) . .
N11 C14 H14 112.0 . .
N9 C14 H14 112.0 . .
C15 C14 H14 112.0 . .
N10 C15 N12 114.5(8) . .
N10 C15 C14 103.4(7) . .
N12 C15 C14 101.2(7) . .
N10 C15 H15 112.3 . .
N12 C15 H15 112.3 . .
C14 C15 H15 112.3 . .
O10 C16 N12 127.3(9) . .
O10 C16 N11 121.3(9) . .
N12 C16 N11 111.4(8) . .
N10 C17 N13 114.7(8) . .
N10 C17 H17A 108.6 . .
N13 C17 H17A 108.6 . .
N10 C17 H17B 108.6 . .
N13 C17 H17B 108.6 . .
H17A C17 H17B 107.6 . .
N15 C18 N12 112.9(7) . .
N15 C18 H18A 109.0 . .
N12 C18 H18A 109.0 . .
N15 C18 H18B 109.0 . .
N12 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
O4 C19 N14 127.6(10) . .
O4 C19 N13 125.0(11) . .
N14 C19 N13 107.3(9) . .
N13 C20 N15 114.9(8) . .
N13 C20 C21 102.9(7) . .
N15 C20 C21 103.2(8) . .
N13 C20 H20 111.7 . .
N15 C20 H20 111.7 . .
C21 C20 H20 111.7 . .
N14 C21 N16 113.9(8) . .
N14 C21 C20 104.8(8) . .
N16 C21 C20 102.0(7) . .
N14 C21 H21 111.8 . .
N16 C21 H21 111.8 . .
C20 C21 H21 111.8 . .
O11 C22 N16 125.6(10) . .
O11 C22 N15 122.1(8) . .
N16 C22 N15 112.3(8) . .
N14 C23 N17 113.5(8) . .
N14 C23 H23A 108.9 . .
N17 C23 H23A 108.9 . .
N14 C23 H23B 108.9 . .
N17 C23 H23B 108.9 . .
H23A C23 H23B 107.7 . .
N16 C24 N19 113.2(9) . .
N16 C24 H24A 108.9 . .
N19 C24 H24A 108.9 . .
N16 C24 H24B 108.9 . .
N19 C24 H24B 108.9 . .
H24A C24 H24B 107.8 . .
O5 C25 N17 130.3(10) . .
O5 C25 N18 124.3(9) . .
N17 C25 N18 105.3(8) . .
N17 C26 N19 115.7(9) . .
N17 C26 C27 102.5(9) . .
N19 C26 C27 102.5(8) . .
N17 C26 H26 111.8 . .
N19 C26 H26 111.8 . .
C27 C26 H26 111.8 . .
N20 C27 N18 118.3(10) . .
N20 C27 C26 103.0(8) . .
N18 C27 C26 104.0(8) . .
N20 C27 H27 110.3 . .
N18 C27 H27 110.3 . .
C26 C27 H27 110.3 . .
O12 C28 N20 127.6(11) . .
O12 C28 N19 124.3(11) . .
N20 C28 N19 107.9(9) . .
N18 C29 N21 114.5(8) . .
N18 C29 H29A 108.6 . .
N21 C29 H29A 108.6 . .
N18 C29 H29B 108.6 . .
N21 C29 H29B 108.6 . .
H29A C29 H29B 107.6 . .
N23 C30 N20 115.9(10) . .
N23 C30 H30A 108.3 . .
N20 C30 H30A 108.3 . .
N23 C30 H30B 108.3 . .
N20 C30 H30B 108.3 . .
H30A C30 H30B 107.4 . .
O6 C31 N21 127.3(9) . .
O6 C31 N22 124.9(10) . .
N21 C31 N22 107.8(8) . .
N21 C32 N23 115.9(8) . .
N21 C32 C33 104.4(9) . .
N23 C32 C33 103.4(8) . .
N21 C32 H32 110.9 . .
N23 C32 H32 110.9 . .
C33 C32 H32 110.9 . .
N24 C33 N22 114.5(9) . .
N24 C33 C32 104.6(9) . .
N22 C33 C32 102.4(8) . .
N24 C33 H33 111.6 . .
N22 C33 H33 111.6 . .
C32 C33 H33 111.6 . .
O13 C34 N23 127.8(13) . .
O13 C34 N24 121.6(11) . .
N23 C34 N24 110.6(8) . .
N22 C35 N25 113.7(8) . .
N22 C35 H35A 108.8 . .
N25 C35 H35A 108.8 . .
N22 C35 H35B 108.8 . .
N25 C35 H35B 108.8 . .
H35A C35 H35B 107.7 . .
N24 C36 N27 114.5(9) . .
N24 C36 H36A 108.6 . .
N27 C36 H36A 108.6 . .
N24 C36 H36B 108.6 . .
N27 C36 H36B 108.6 . .
H36A C36 H36B 107.6 . .
O7 C37 N25 125.4(10) . .
O7 C37 N26 125.8(11) . .
N25 C37 N26 108.6(8) . .
N25 C38 N27 115.0(9) . .
N25 C38 C39 105.3(9) . .
N27 C38 C39 102.1(9) . .
N25 C38 H38 111.3 . .
N27 C38 H38 111.3 . .
C39 C38 H38 111.3 . .
N28 C39 N26 114.3(8) . .
N28 C39 C38 105.2(9) . .
N26 C39 C38 102.3(8) . .
N28 C39 H39 111.5 . .
N26 C39 H39 111.5 . .
C38 C39 H39 111.5 . .
O14 C40 N27 127.1(12) . .
O14 C40 N28 125.7(10) . .
N27 C40 N28 107.2(9) . .
N26 C41 N1 112.2(9) . .
N26 C41 H41A 109.2 . .
N1 C41 H41A 109.2 . .
N26 C41 H41B 109.2 . .
N1 C41 H41B 109.2 . .
H41A C41 H41B 107.9 . .
N3 C42 N28 111.2(8) . .
N3 C42 H42A 109.4 . .
N28 C42 H42A 109.4 . .
N3 C42 H42B 109.4 . .
N28 C42 H42B 109.4 . .
H42A C42 H42B 108.0 . .
C1 N1 C41 123.7(8) . .
C1 N1 C2 109.5(8) . .
C41 N1 C2 122.5(8) . .
C1 N2 C3 113.5(8) . .
C1 N2 C5 123.3(8) . .
C3 N2 C5 123.1(8) . .
C4 N3 C2 114.0(9) . .
C4 N3 C42 121.9(9) . .
C2 N3 C42 122.6(9) . .
C4 N4 C3 111.1(8) . .
C4 N4 C6 122.1(8) . .
C3 N4 C6 123.1(9) . .
C7 N5 C5 124.1(8) . .
C7 N5 C8 113.8(8) . .
C5 N5 C8 122.0(8) . .
C7 N6 C11 121.5(8) . .
C7 N6 C9 110.1(7) . .
C11 N6 C9 123.0(8) . .
C10 N7 C6 123.4(8) . .
C10 N7 C8 110.5(7) . .
C6 N7 C8 121.6(8) . .
C10 N8 C12 124.9(8) . .
C10 N8 C9 109.2(8) . .
C12 N8 C9 122.9(8) . .
C13 N9 C11 123.1(8) . .
C13 N9 C14 113.7(7) . .
C11 N9 C14 122.4(8) . .
C13 N10 C17 124.1(8) . .
C13 N10 C15 111.5(8) . .
C17 N10 C15 123.7(8) . .
C16 N11 C14 110.3(8) . .
C16 N11 C12 122.5(8) . .
C14 N11 C12 121.8(8) . .
C16 N12 C15 112.7(8) . .
C16 N12 C18 123.3(8) . .
C15 N12 C18 123.9(7) . .
C19 N13 C20 112.6(9) . .
C19 N13 C17 120.5(8) . .
C20 N13 C17 125.2(8) . .
C19 N14 C23 121.5(8) . .
C19 N14 C21 112.0(8) . .
C23 N14 C21 123.4(9) . .
C22 N15 C18 124.1(7) . .
C22 N15 C20 110.7(8) . .
C18 N15 C20 125.2(8) . .
C22 N16 C24 125.4(8) . .
C22 N16 C21 111.4(8) . .
C24 N16 C21 121.0(8) . .
C25 N17 C26 115.6(9) . .
C25 N17 C23 119.5(8) . .
C26 N17 C23 122.5(9) . .
C25 N18 C29 122.5(8) . .
C25 N18 C27 111.8(8) . .
C29 N18 C27 125.7(9) . .
C28 N19 C26 112.5(9) . .
C28 N19 C24 122.8(8) . .
C26 N19 C24 121.7(8) . .
C28 N20 C27 113.7(9) . .
C28 N20 C30 120.7(9) . .
C27 N20 C30 123.7(9) . .
C31 N21 C32 112.6(8) . .
C31 N21 C29 121.9(8) . .
C32 N21 C29 121.6(9) . .
C31 N22 C35 123.6(9) . .
C31 N22 C33 111.9(9) . .
C35 N22 C33 123.4(9) . .
C34 N23 C30 122.0(10) . .
C34 N23 C32 112.2(9) . .
C30 N23 C32 124.7(10) . .
C36 N24 C34 120.1(9) . .
C36 N24 C33 127.0(10) . .
C34 N24 C33 109.1(9) . .
C37 N25 C38 111.7(9) . .
C37 N25 C35 122.6(8) . .
C38 N25 C35 124.1(9) . .
C37 N26 C41 117.0(9) . .
C37 N26 C39 110.1(8) . .
C41 N26 C39 121.6(9) . .
C40 N27 C38 113.0(10) . .
C40 N27 C36 119.4(10) . .
C38 N27 C36 127.3(9) . .
C40 N28 C39 111.4(9) . .
C40 N28 C42 124.2(9) . .
C39 N28 C42 124.3(10) . .
C1 O1 Nd1 154.3(6) . .
C7 O2 Nd1 149.7(6) . .
C16 O10 Nd1 160.1(7) . 2_655
C22 O11 Nd1 152.8(7) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Nd1 2.482(8) .
O2W Nd1 2.481(7) .
O3W Nd1 2.428(12) .
O4W Nd1 2.442(11) .
O5W Nd1 2.77(2) .
Nd1 O10 2.381(6) 2_645
Nd1 O11 2.436(7) 2_645
Nd1 O1 2.441(7) .
Nd1 O2 2.462(6) .
Cl1 Cd1 2.488(3) .
Cl2 Cd1 2.436(3) .
Cl3 Cd1 2.473(4) .
Cl4 Cd1 2.431(3) .
Cl5 Cd2 2.457(3) .
Cl6 Cd2 2.454(3) .
Cl7 Cd2 2.471(3) .
Cl8 Cd2 2.468(4) .
C1 O1 1.264(11) .
C1 N2 1.332(12) .
C1 N1 1.373(13) .
C2 N3 1.430(14) .
C2 N1 1.468(12) .
C2 C3 1.548(13) .
C2 H2 0.9900 .
C3 N2 1.438(11) .
C3 N4 1.442(13) .
C3 H3 0.9900 .
C4 O8 1.221(13) .
C4 N4 1.342(14) .
C4 N3 1.367(13) .
C5 N5 1.444(12) .
C5 N2 1.466(12) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.448(12) .
C6 N7 1.456(12) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.215(10) .
C7 N5 1.344(12) .
C7 N6 1.387(11) .
C8 N7 1.459(12) .
C8 N5 1.464(11) .
C8 C9 1.546(13) .
C8 H8 0.9900 .
C9 N8 1.454(12) .
C9 N6 1.484(11) .
C9 H9 0.9900 .
C10 O9 1.253(12) .
C10 N7 1.343(13) .
C10 N8 1.350(13) .
C11 N9 1.415(16) .
C11 N6 1.439(13) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N8 1.410(13) .
C12 N11 1.480(11) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.234(11) .
C13 N9 1.349(11) .
C13 N10 1.388(13) .
C14 N11 1.429(11) .
C14 N9 1.452(11) .
C14 C15 1.582(13) .
C14 H14 0.9900 .
C15 N10 1.449(12) .
C15 N12 1.459(12) .
C15 H15 0.9900 .
C16 O10 1.263(12) .
C16 N12 1.301(13) .
C16 N11 1.373(12) .
C17 N10 1.434(13) .
C17 N13 1.448(14) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N15 1.421(13) .
C18 N12 1.459(13) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.208(12) .
C19 N14 1.364(14) .
C19 N13 1.409(13) .
C20 N13 1.425(13) .
C20 N15 1.462(11) .
C20 C21 1.545(14) .
C20 H20 0.9900 .
C21 N14 1.441(11) .
C21 N16 1.481(12) .
C21 H21 0.9900 .
C22 O11 1.289(11) .
C22 N16 1.304(12) .
C22 N15 1.334(13) .
C23 N14 1.437(13) .
C23 N17 1.451(14) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N16 1.433(13) .
C24 N19 1.456(14) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.192(12) .
C25 N17 1.379(13) .
C25 N18 1.405(14) .
C26 N17 1.402(14) .
C26 N19 1.432(12) .
C26 C27 1.552(15) .
C26 H26 0.9900 .
C27 N20 1.440(14) .
C27 N18 1.441(13) .
C27 H27 0.9900 .
C28 O12 1.209(13) .
C28 N20 1.320(14) .
C28 N19 1.387(15) .
C29 N18 1.429(13) .
C29 N21 1.438(13) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N23 1.406(17) .
C30 N20 1.496(15) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.224(12) .
C31 N21 1.354(14) .
C31 N22 1.385(12) .
C32 N21 1.436(12) .
C32 N23 1.454(12) .
C32 C33 1.545(17) .
C32 H32 0.9900 .
C33 N24 1.452(14) .
C33 N22 1.457(14) .
C33 H33 0.9900 .
C34 O13 1.248(12) .
C34 N23 1.325(15) .
C34 N24 1.407(16) .
C35 N22 1.420(14) .
C35 N25 1.459(13) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N24 1.379(15) .
C36 N27 1.515(17) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 O7 1.226(12) .
C37 N25 1.352(14) .
C37 N26 1.373(13) .
C38 N25 1.415(12) .
C38 N27 1.450(16) .
C38 C39 1.512(16) .
C38 H38 0.9900 .
C39 N28 1.416(12) .
C39 N26 1.465(12) .
C39 H39 0.9900 .
C40 O14 1.229(13) .
C40 N27 1.350(14) .
C40 N28 1.385(15) .
C41 N26 1.450(15) .
C41 N1 1.468(13) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 N3 1.456(13) .
C42 N28 1.468(15) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
O10 Nd1 2.381(6) 2_655
O11 Nd1 2.436(7) 2_655
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 -0.004 0.000 0.000 1241 733 ' '
2 0.002 0.500 0.500 1241 730 ' '
