#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:08:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179441 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/38/4333836.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_4333836
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 Pr2 N28 O26, (Cd Cl4), 4Cl, 40(H2 O)'
_chemical_formula_sum            'C42 H146 Cd Cl8 N28 O66 Pr2'
_chemical_formula_weight         2777.69
_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                98.412(10)
_cell_angle_beta                 112.713(10)
_cell_angle_gamma                109.760(7)
_cell_formula_units_Z            2
_cell_length_a                   16.961(3)
_cell_length_b                   17.353(4)
_cell_length_c                   20.498(7)
_cell_measurement_temperature    223(2)
_cell_volume                     4964(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0919
_diffrn_reflns_av_sigmaI/netI    0.1029
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39200
_diffrn_reflns_theta_full        22.78
_diffrn_reflns_theta_max         22.78
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    1.518
_exptl_absorpt_correction_T_max  0.8755
_exptl_absorpt_correction_T_min  0.8043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_description       prism
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         4.425
_refine_diff_density_min         -2.875
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         13135
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.1013
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2766
_refine_ls_wR_factor_ref         0.2956
_reflns_number_gt                9781
_reflns_number_total             13135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302145j_si_001_06.cif
_cod_data_source_block           p03
_cod_database_code               4333836
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
O1W O 0.7432(5) 0.1769(5) -0.0210(5) 0.034(2) Uani 1 1 d .
O2W O 1.4702(6) 0.3859(7) 0.3341(6) 0.052(3) Uani 1 1 d .
O3W O 1.7677(5) 0.5642(5) 0.3667(5) 0.034(2) Uani 1 1 d .
O4W O 0.9025(6) 0.1718(5) -0.0375(5) 0.038(2) Uani 1 1 d .
O5W O 1.6087(5) 0.5846(6) 0.3715(5) 0.037(2) Uani 1 1 d .
O6W O 1.6480(6) 0.3711(6) 0.4806(5) 0.043(2) Uani 1 1 d .
O7W O 1.0320(6) 0.1764(6) 0.1270(5) 0.045(2) Uani 1 1 d .
O8W O 0.9176(7) 0.0284(7) 0.0013(6) 0.053(3) Uani 1 1 d .
O9W O 0.8443(6) -0.0036(5) 0.1061(5) 0.036(2) Uani 1 1 d .
O10W O 0.7200(6) 0.0921(7) 0.0838(5) 0.048(3) Uani 1 1 d .
O11W O 1.5820(6) 0.5024(7) 0.4765(6) 0.053(3) Uani 1 1 d .
O12W O 1.7785(6) 0.4212(6) 0.4104(6) 0.049(3) Uani 1 1 d .
Cl1 Cl 0.8299(3) 0.4962(3) 0.2521(2) 0.0557(11) Uani 1 1 d .
Cl2 Cl 0.6849(3) 0.3003(3) 0.0577(2) 0.0587(11) Uani 1 1 d .
Cl3 Cl 0.8859(3) 0.5266(3) 0.0833(3) 0.0681(13) Uani 1 1 d .
Cl4 Cl 0.6329(3) 0.5024(3) 0.0719(3) 0.0729(15) Uani 1 1 d .
Cl5 Cl 1.8090(4) 0.1739(5) 0.4785(4) 0.111(3) Uani 1 1 d .
Cl6 Cl 1.5000 0.0000 0.0000 0.198(8) Uani 1 2 d S
Cl7 Cl 1.1901(6) 0.0963(8) 0.1560(5) 0.086(4) Uani 0.50 1 d P
Cl8 Cl 1.3114(8) 0.3423(11) 0.3887(7) 0.139(7) Uani 0.50 1 d P
Cl9 Cl 1.7403(7) 0.0362(12) 0.3984(7) 0.138(3) Uani 0.50 1 d P
Cl10 Cl 1.0000 0.5000 0.5000 0.138(3) Uani 1 2 d S
Cl11 Cl 0.9731(8) 0.5891(12) 0.4648(7) 0.138(3) Uani 0.50 1 d P
Cd3 Cd 0.76046(8) 0.45782(8) 0.11599(7) 0.0523(4) Uani 1 1 d .
Pr1 Pr 0.85783(4) 0.12205(4) 0.05653(4) 0.0226(3) Uani 1 1 d .
Pr2 Pr 1.64450(4) 0.45847(4) 0.39235(4) 0.0246(3) Uani 1 1 d .
C1 C 0.9395(7) 0.2124(8) 0.2569(6) 0.0209(11) Uani 1 1 d .
C2 C 0.9972(7) 0.2586(7) 0.3853(6) 0.019(2) Uani 1 1 d .
H2 H 0.9569 0.2380 0.4093 0.023 Uiso 1 1 calc R
C3 C 0.9842(8) 0.3324(7) 0.3573(7) 0.029(3) Uani 1 1 d .
H3 H 0.9406 0.3497 0.3699 0.035 Uiso 1 1 calc R
C4 C 1.1418(7) 0.3822(7) 0.4435(6) 0.0209(11) Uani 1 1 d .
C5 C 0.9043(6) 0.3338(7) 0.2259(6) 0.0302(15) Uani 1 1 d D
H5A H 0.8838 0.3706 0.2500 0.036 Uiso 1 1 calc R
H5B H 0.8475 0.2886 0.1823 0.036 Uiso 1 1 calc R
C6 C 1.1018(7) 0.4859(8) 0.3840(7) 0.0302(15) Uani 1 1 d .
H6A H 1.1615 0.5273 0.4275 0.036 Uiso 1 1 calc R
H6B H 1.0520 0.5032 0.3826 0.036 Uiso 1 1 calc R
C7 C 0.9747(7) 0.3576(7) 0.1412(6) 0.0209(11) Uani 1 1 d .
C8 C 1.0334(8) 0.4758(7) 0.2439(7) 0.023(3) Uani 1 1 d .
H8 H 1.0011 0.5119 0.2508 0.028 Uiso 1 1 calc R
C9 C 1.0838(7) 0.5042(7) 0.1983(6) 0.0209(11) Uani 1 1 d .
H9 H 1.0731 0.5517 0.1807 0.025 Uiso 1 1 calc R
C10 C 1.1937(8) 0.5237(7) 0.3159(7) 0.024(3) Uani 1 1 d .
C11 C 1.0528(7) 0.4224(8) 0.0694(7) 0.028(3) Uani 1 1 d .
H11A H 1.0501 0.4739 0.0562 0.034 Uiso 1 1 calc R
H11B H 1.0002 0.3716 0.0280 0.034 Uiso 1 1 calc R
C12 C 1.2603(8) 0.5820(7) 0.2360(7) 0.026(3) Uani 1 1 d .
H12A H 1.2443 0.6240 0.2132 0.031 Uiso 1 1 calc R
H12B H 1.3171 0.6143 0.2844 0.031 Uiso 1 1 calc R
C13 C 1.1450(7) 0.3546(7) 0.0383(6) 0.0209(11) Uani 1 1 d .
C14 C 1.2288(7) 0.5033(7) 0.1080(7) 0.025(3) Uani 1 1 d .
H14 H 1.2157 0.5491 0.0888 0.030 Uiso 1 1 calc R
C15 C 1.2917(7) 0.4751(7) 0.0822(7) 0.024(3) Uani 1 1 d .
H15 H 1.3075 0.5062 0.0489 0.029 Uiso 1 1 calc R
C16 C 1.3696(9) 0.5343(8) 0.2121(8) 0.031(3) Uani 1 1 d .
C17 C 1.2540(8) 0.3337(7) -0.0062(7) 0.023(3) Uani 1 1 d .
H17A H 1.2698 0.3678 -0.0372 0.028 Uiso 1 1 calc R
H17B H 1.1967 0.2804 -0.0395 0.028 Uiso 1 1 calc R
C18 C 1.4618(8) 0.5056(7) 0.1542(7) 0.025(3) Uani 1 1 d .
H18A H 1.5138 0.5444 0.2034 0.030 Uiso 1 1 calc R
H18B H 1.4698 0.5326 0.1170 0.030 Uiso 1 1 calc R
C19 C 1.3140(8) 0.2253(7) 0.0216(7) 0.023(3) Uani 1 1 d .
C20 C 1.4280(8) 0.3668(7) 0.0628(6) 0.024(3) Uani 1 1 d .
H20 H 1.4419 0.4002 0.0301 0.029 Uiso 1 1 calc R
C21 C 1.4765(8) 0.3035(7) 0.0725(6) 0.025(3) Uani 1 1 d .
H21 H 1.5101 0.3042 0.0423 0.029 Uiso 1 1 calc R
C22 C 1.5338(9) 0.4045(8) 0.1903(8) 0.030(3) Uani 1 1 d .
C23 C 1.4051(7) 0.1403(8) 0.0365(7) 0.0302(15) Uani 1 1 d .
H23A H 1.3459 0.0964 -0.0059 0.036 Uiso 1 1 calc R
H23B H 1.4564 0.1470 0.0236 0.036 Uiso 1 1 calc R
C24 C 1.6034(6) 0.2999(6) 0.1895(7) 0.0302(15) Uani 1 1 d D
H24A H 1.6261 0.2809 0.1558 0.036 Uiso 1 1 calc R
H24B H 1.6588 0.3438 0.2348 0.036 Uiso 1 1 calc R
C25 C 1.3566(7) 0.0447(7) 0.1051(6) 0.023(3) Uani 1 1 d .
C26 C 1.5169(9) 0.1405(8) 0.1652(7) 0.028(3) Uani 1 1 d .
H26 H 1.5610 0.1280 0.1498 0.034 Uiso 1 1 calc R
C27 C 1.4943(8) 0.0871(7) 0.2155(7) 0.026(3) Uani 1 1 d .
H27 H 1.5319 0.0534 0.2270 0.031 Uiso 1 1 calc R
C28 C 1.5586(7) 0.2360(8) 0.2769(6) 0.0209(11) Uani 1 1 d .
C29 C 1.3475(8) -0.0394(7) 0.1922(7) 0.027(3) Uani 1 1 d .
H29A H 1.3895 -0.0670 0.2112 0.033 Uiso 1 1 calc R
H29B H 1.2903 -0.0823 0.1475 0.033 Uiso 1 1 calc R
C30 C 1.5358(8) 0.1379(8) 0.3510(7) 0.030(3) Uani 1 1 d .
H30A H 1.5830 0.1911 0.3925 0.036 Uiso 1 1 calc R
H30B H 1.5618 0.0952 0.3548 0.036 Uiso 1 1 calc R
C31 C 1.2309(8) -0.0310(8) 0.2373(7) 0.033(3) Uani 1 1 d .
C32 C 1.3824(8) 0.0154(7) 0.3266(7) 0.025(3) Uani 1 1 d .
H32 H 1.4149 -0.0226 0.3377 0.030 Uiso 1 1 calc R
C33 C 1.3210(8) 0.0084(7) 0.3654(7) 0.030(3) Uani 1 1 d .
H33 H 1.3212 -0.0350 0.3918 0.036 Uiso 1 1 calc R
C34 C 1.4386(8) 0.1506(7) 0.4119(6) 0.027(3) Uani 1 1 d .
C35 C 1.1405(9) -0.0509(8) 0.3079(8) 0.034(3) Uani 1 1 d .
H35A H 1.0886 -0.0868 0.2579 0.041 Uiso 1 1 calc R
H35B H 1.1449 -0.0879 0.3397 0.041 Uiso 1 1 calc R
C36 C 1.3369(9) 0.1157(9) 0.4735(8) 0.036(3) Uani 1 1 d .
H36A H 1.3899 0.1683 0.5128 0.043 Uiso 1 1 calc R
H36B H 1.3286 0.0689 0.4954 0.043 Uiso 1 1 calc R
C37 C 1.0457(9) 0.0325(7) 0.2934(8) 0.030(3) Uani 1 1 d .
C38 C 1.1575(7) 0.0571(7) 0.4158(6) 0.022(3) Uani 1 1 d .
H38 H 1.1559 0.0158 0.4444 0.026 Uiso 1 1 calc R
C39 C 1.0965(8) 0.1028(7) 0.4200(6) 0.025(3) Uani 1 1 d .
H39 H 1.0607 0.0801 0.4467 0.030 Uiso 1 1 calc R
C40 C 1.2508(7) 0.2057(7) 0.4760(7) 0.025(3) Uani 1 1 d .
C41 C 0.9500(8) 0.1015(7) 0.3171(7) 0.028(3) Uani 1 1 d .
H41A H 0.9210 0.0874 0.3495 0.034 Uiso 1 1 calc R
H41B H 0.9038 0.0635 0.2660 0.034 Uiso 1 1 calc R
C42 C 1.1405(8) 0.2582(8) 0.4911(6) 0.025(3) Uani 1 1 d .
H42A H 1.1984 0.3030 0.5340 0.030 Uiso 1 1 calc R
H42B H 1.0966 0.2302 0.5096 0.030 Uiso 1 1 calc R
N1 N 0.9722(6) 0.1907(6) 0.3201(5) 0.0213(9) Uani 1 1 d .
N2 N 0.9456(6) 0.2934(5) 0.2772(5) 0.0213(9) Uani 1 1 d D
N3 N 1.0973(6) 0.2999(6) 0.4393(6) 0.025(2) Uani 1 1 d .
N4 N 1.0791(6) 0.4015(6) 0.3915(5) 0.020(2) Uani 1 1 d .
N5 N 0.9652(6) 0.3856(5) 0.2003(5) 0.024(2) Uani 1 1 d D
N6 N 1.0409(6) 0.4230(6) 0.1358(5) 0.024(2) Uani 1 1 d .
N7 N 1.1111(6) 0.4881(6) 0.3145(5) 0.025(2) Uani 1 1 d .
N8 N 1.1806(6) 0.5295(6) 0.2484(5) 0.026(2) Uani 1 1 d .
N9 N 1.1419(6) 0.4211(6) 0.0788(5) 0.023(2) Uani 1 1 d .
N10 N 1.2342(6) 0.3814(5) 0.0432(5) 0.019(2) Uani 1 1 d .
N11 N 1.2816(6) 0.5314(6) 0.1892(5) 0.0213(9) Uani 1 1 d .
N12 N 1.3763(6) 0.4968(6) 0.1524(6) 0.027(2) Uani 1 1 d .
N13 N 1.3309(6) 0.3114(6) 0.0313(6) 0.028(2) Uani 1 1 d .
N14 N 1.3983(6) 0.2221(6) 0.0492(5) 0.024(2) Uani 1 1 d .
N15 N 1.4684(7) 0.4228(6) 0.1394(5) 0.026(2) Uani 1 1 d .
N16 N 1.5422(6) 0.3390(6) 0.1539(5) 0.024(2) Uani 1 1 d D
N17 N 1.4228(6) 0.1104(6) 0.1008(5) 0.022(2) Uani 1 1 d .
N18 N 1.3943(6) 0.0314(6) 0.1720(5) 0.0213(9) Uani 1 1 d .
N19 N 1.5574(6) 0.2269(5) 0.2091(5) 0.0213(9) Uani 1 1 d D
N20 N 1.5223(6) 0.1553(6) 0.2825(5) 0.0213(9) Uani 1 1 d .
N21 N 1.3203(7) -0.0121(6) 0.2502(5) 0.028(2) Uani 1 1 d .
N22 N 1.2276(6) -0.0161(6) 0.3039(5) 0.025(2) Uani 1 1 d .
N23 N 1.4521(6) 0.1064(6) 0.3596(5) 0.026(2) Uani 1 1 d .
N24 N 1.3606(7) 0.0948(6) 0.4162(5) 0.028(2) Uani 1 1 d .
N25 N 1.1194(7) 0.0137(6) 0.3366(5) 0.030(2) Uani 1 1 d .
N26 N 1.0328(6) 0.0858(6) 0.3404(5) 0.028(2) Uani 1 1 d .
N27 N 1.2521(6) 0.1291(6) 0.4486(5) 0.026(2) Uani 1 1 d .
N28 N 1.1640(7) 0.1940(6) 0.4587(6) 0.034(3) Uani 1 1 d .
O1 O 0.9072(5) 0.1665(5) 0.1938(5) 0.0277(19) Uani 1 1 d .
O2 O 0.9283(5) 0.2836(5) 0.0964(4) 0.030(2) Uani 1 1 d .
O3 O 1.0803(6) 0.2837(5) 0.0005(5) 0.037(2) Uani 1 1 d .
O4 O 1.2345(5) 0.1649(5) -0.0082(5) 0.032(2) Uani 1 1 d .
O5 O 1.2704(5) 0.0005(5) 0.0559(5) 0.030(2) Uani 1 1 d .
O6 O 1.1596(6) -0.0609(6) 0.1748(5) 0.041(2) Uani 1 1 d .
O7 O 0.9983(6) 0.0016(6) 0.2277(5) 0.039(2) Uani 1 1 d .
O8 O 1.2264(5) 0.4311(5) 0.4872(4) 0.0267(19) Uani 1 1 d .
O9 O 1.2726(5) 0.5458(5) 0.3711(5) 0.032(2) Uani 1 1 d .
O10 O 1.4308(6) 0.5617(6) 0.2785(5) 0.039(2) Uani 1 1 d .
O11 O 1.5817(6) 0.4448(5) 0.2570(5) 0.034(2) Uani 1 1 d .
O12 O 1.5895(5) 0.3017(5) 0.3275(4) 0.0273(19) Uani 1 1 d .
O13 O 1.4881(6) 0.2262(6) 0.4521(5) 0.042(2) Uani 1 1 d .
O14 O 1.3234(6) 0.2736(6) 0.5104(5) 0.042(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'
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'
Pr Pr -0.2180 2.8214 '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
Cl11 Cl10 Cl11 180.0(8) . 2_766
Cl4 Cd3 Cl1 108.18(16) . .
Cl4 Cd3 Cl3 113.10(14) . .
Cl1 Cd3 Cl3 108.77(15) . .
Cl4 Cd3 Cl2 105.49(16) . .
Cl1 Cd3 Cl2 110.74(14) . .
Cl3 Cd3 Cl2 110.52(16) . .
O7W Pr1 O5 135.0(3) . 2_755
O7W Pr1 O4W 80.4(3) . .
O5 Pr1 O4W 81.8(3) 2_755 .
O7W Pr1 O2 72.4(3) . .
O5 Pr1 O2 137.6(3) 2_755 .
O4W Pr1 O2 71.1(3) . .
O7W Pr1 O1 71.2(3) . .
O5 Pr1 O1 136.7(3) 2_755 .
O4W Pr1 O1 141.5(3) . .
O2 Pr1 O1 75.7(3) . .
O7W Pr1 O10W 138.0(3) . .
O5 Pr1 O10W 78.6(3) 2_755 .
O4W Pr1 O10W 137.3(3) . .
O2 Pr1 O10W 99.6(3) . .
O1 Pr1 O10W 66.9(3) . .
O7W Pr1 O9W 87.5(3) . .
O5 Pr1 O9W 78.4(3) 2_755 .
O4W Pr1 O9W 137.2(3) . .
O2 Pr1 O9W 142.7(3) . .
O1 Pr1 O9W 68.0(3) . .
O10W Pr1 O9W 74.5(3) . .
O7W Pr1 O8W 68.0(3) . .
O5 Pr1 O8W 67.0(3) 2_755 .
O4W Pr1 O8W 67.3(3) . .
O2 Pr1 O8W 125.9(3) . .
O1 Pr1 O8W 121.6(3) . .
O10W Pr1 O8W 134.5(3) . .
O9W Pr1 O8W 70.1(3) . .
O7W Pr1 O1W 136.2(3) . .
O5 Pr1 O1W 72.2(3) 2_755 .
O4W Pr1 O1W 69.6(3) . .
O2 Pr1 O1W 68.1(3) . .
O1 Pr1 O1W 115.0(3) . .
O10W Pr1 O1W 68.4(3) . .
O9W Pr1 O1W 136.1(3) . .
O8W Pr1 O1W 123.4(3) . .
O2W Pr2 O12W 138.9(3) . .
O2W Pr2 O8 135.6(3) . 2_866
O12W Pr2 O8 77.7(3) . 2_866
O2W Pr2 O11 72.4(3) . .
O12W Pr2 O11 99.4(3) . .
O8 Pr2 O11 137.1(3) 2_866 .
O2W Pr2 O11W 67.5(3) . .
O12W Pr2 O11W 134.2(3) . .
O8 Pr2 O11W 68.1(3) 2_866 .
O11 Pr2 O11W 126.4(3) . .
O2W Pr2 O12 71.3(3) . .
O12W Pr2 O12 67.7(3) . .
O8 Pr2 O12 136.9(3) 2_866 .
O11 Pr2 O12 75.4(3) . .
O11W Pr2 O12 120.6(3) . .
O2W Pr2 O5W 80.6(3) . .
O12W Pr2 O5W 135.8(3) . .
O8 Pr2 O5W 82.1(3) 2_866 .
O11 Pr2 O5W 70.4(3) . .
O11W Pr2 O5W 69.1(3) . .
O12 Pr2 O5W 140.9(3) . .
O2W Pr2 O6W 87.7(3) . .
O12W Pr2 O6W 75.0(3) . .
O8 Pr2 O6W 78.7(3) 2_866 .
O11 Pr2 O6W 142.7(3) . .
O11W Pr2 O6W 69.3(3) . .
O12 Pr2 O6W 68.3(3) . .
O5W Pr2 O6W 138.2(3) . .
O2W Pr2 O3W 136.2(3) . .
O12W Pr2 O3W 67.5(3) . .
O8 Pr2 O3W 71.5(3) 2_866 .
O11 Pr2 O3W 68.2(3) . .
O11W Pr2 O3W 124.4(3) . .
O12 Pr2 O3W 114.9(3) . .
O5W Pr2 O3W 69.0(3) . .
O6W Pr2 O3W 135.8(3) . .
O1 C1 N2 126.2(10) . .
O1 C1 N1 126.0(11) . .
N2 C1 N1 107.8(9) . .
N3 C2 N1 114.4(9) . .
N3 C2 C3 101.7(9) . .
N1 C2 C3 105.8(9) . .
N3 C2 H2 111.5 . .
N1 C2 H2 111.5 . .
C3 C2 H2 111.5 . .
N4 C3 N2 113.1(10) . .
N4 C3 C2 104.7(9) . .
N2 C3 C2 100.9(8) . .
N4 C3 H3 112.4 . .
N2 C3 H3 112.4 . .
C2 C3 H3 112.4 . .
O8 C4 N3 125.0(10) . .
O8 C4 N4 126.5(10) . .
N3 C4 N4 108.4(9) . .
N2 C5 N5 115.6(8) . .
N2 C5 H5A 108.4 . .
N5 C5 H5A 108.4 . .
N2 C5 H5B 108.4 . .
N5 C5 H5B 108.4 . .
H5A C5 H5B 107.4 . .
N4 C6 N7 111.3(10) . .
N4 C6 H6A 109.4 . .
N7 C6 H6A 109.4 . .
N4 C6 H6B 109.4 . .
N7 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
O2 C7 N5 125.3(10) . .
O2 C7 N6 124.8(10) . .
N5 C7 N6 109.9(9) . .
N7 C8 N5 115.2(9) . .
N7 C8 C9 102.5(9) . .
N5 C8 C9 104.4(9) . .
N7 C8 H8 111.4 . .
N5 C8 H8 111.4 . .
C9 C8 H8 111.4 . .
N8 C9 N6 113.5(9) . .
N8 C9 C8 103.4(9) . .
N6 C9 C8 102.0(9) . .
N8 C9 H9 112.4 . .
N6 C9 H9 112.4 . .
C8 C9 H9 112.4 . .
O9 C10 N7 125.4(12) . .
O9 C10 N8 125.1(10) . .
N7 C10 N8 109.5(10) . .
N6 C11 N9 113.0(9) . .
N6 C11 H11A 109.0 . .
N9 C11 H11A 109.0 . .
N6 C11 H11B 109.0 . .
N9 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
N11 C12 N8 113.6(9) . .
N11 C12 H12A 108.9 . .
N8 C12 H12A 108.9 . .
N11 C12 H12B 108.9 . .
N8 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
O3 C13 N9 127.0(10) . .
O3 C13 N10 124.2(10) . .
N9 C13 N10 108.7(9) . .
N11 C14 N9 111.4(9) . .
N11 C14 C15 103.8(9) . .
N9 C14 C15 102.5(9) . .
N11 C14 H14 112.8 . .
N9 C14 H14 112.8 . .
C15 C14 H14 112.8 . .
N12 C15 N10 113.8(9) . .
N12 C15 C14 103.3(10) . .
N10 C15 C14 104.0(8) . .
N12 C15 H15 111.7 . .
N10 C15 H15 111.7 . .
C14 C15 H15 111.7 . .
O10 C16 N11 123.7(11) . .
O10 C16 N12 126.2(11) . .
N11 C16 N12 109.8(11) . .
N10 C17 N13 113.8(10) . .
N10 C17 H17A 108.8 . .
N13 C17 H17A 108.8 . .
N10 C17 H17B 108.8 . .
N13 C17 H17B 108.8 . .
H17A C17 H17B 107.7 . .
N12 C18 N15 113.3(9) . .
N12 C18 H18A 108.9 . .
N15 C18 H18A 108.9 . .
N12 C18 H18B 108.9 . .
N15 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
O4 C19 N14 128.2(10) . .
O4 C19 N13 124.0(10) . .
N14 C19 N13 107.8(10) . .
N13 C20 N15 113.7(10) . .
N13 C20 C21 103.5(8) . .
N15 C20 C21 103.4(9) . .
N13 C20 H20 111.9 . .
N15 C20 H20 111.9 . .
C21 C20 H20 111.9 . .
N14 C21 N16 114.9(10) . .
N14 C21 C20 102.5(8) . .
N16 C21 C20 101.2(8) . .
N14 C21 H21 112.4 . .
N16 C21 H21 112.4 . .
C20 C21 H21 112.4 . .
O11 C22 N16 125.6(11) . .
O11 C22 N15 125.7(11) . .
N16 C22 N15 108.5(11) . .
N17 C23 N14 112.9(10) . .
N17 C23 H23A 109.0 . .
N14 C23 H23A 109.0 . .
N17 C23 H23B 109.0 . .
N14 C23 H23B 109.0 . .
H23A C23 H23B 107.8 . .
N19 C24 N16 113.6(8) . .
N19 C24 H24A 108.8 . .
N16 C24 H24A 108.8 . .
N19 C24 H24B 108.8 . .
N16 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
O5 C25 N17 126.9(11) . .
O5 C25 N18 123.0(11) . .
N17 C25 N18 110.1(9) . .
N19 C26 N17 115.1(9) . .
N19 C26 C27 104.9(9) . .
N17 C26 C27 102.5(9) . .
N19 C26 H26 111.3 . .
N17 C26 H26 111.3 . .
C27 C26 H26 111.3 . .
N18 C27 N20 115.9(9) . .
N18 C27 C26 103.9(10) . .
N20 C27 C26 101.7(9) . .
N18 C27 H27 111.6 . .
N20 C27 H27 111.6 . .
C26 C27 H27 111.6 . .
O12 C28 N20 122.8(10) . .
O12 C28 N19 129.1(10) . .
N20 C28 N19 108.1(9) . .
N18 C29 N21 112.7(9) . .
N18 C29 H29A 109.0 . .
N21 C29 H29A 109.0 . .
N18 C29 H29B 109.0 . .
N21 C29 H29B 109.0 . .
H29A C29 H29B 107.8 . .
N20 C30 N23 114.8(9) . .
N20 C30 H30A 108.6 . .
N23 C30 H30A 108.6 . .
N20 C30 H30B 108.6 . .
N23 C30 H30B 108.6 . .
H30A C30 H30B 107.5 . .
O6 C31 N21 126.0(12) . .
O6 C31 N22 123.9(11) . .
N21 C31 N22 110.1(10) . .
N21 C32 N23 116.1(10) . .
N21 C32 C33 105.8(9) . .
N23 C32 C33 104.1(9) . .
N21 C32 H32 110.2 . .
N23 C32 H32 110.2 . .
C33 C32 H32 110.2 . .
N24 C33 N22 112.4(10) . .
N24 C33 C32 104.7(9) . .
N22 C33 C32 102.8(10) . .
N24 C33 H33 112.1 . .
N22 C33 H33 112.1 . .
C32 C33 H33 112.1 . .
O13 C34 N23 126.9(11) . .
O13 C34 N24 124.0(11) . .
N23 C34 N24 109.0(9) . .
N25 C35 N22 112.5(10) . .
N25 C35 H35A 109.1 . .
N22 C35 H35A 109.1 . .
N25 C35 H35B 109.1 . .
N22 C35 H35B 109.1 . .
H35A C35 H35B 107.8 . .
N24 C36 N27 114.1(11) . .
N24 C36 H36A 108.7 . .
N27 C36 H36A 108.7 . .
N24 C36 H36B 108.7 . .
N27 C36 H36B 108.7 . .
H36A C36 H36B 107.6 . .
O7 C37 N26 126.3(12) . .
O7 C37 N25 125.1(11) . .
N26 C37 N25 108.4(11) . .
N25 C38 N27 113.2(9) . .
N25 C38 C39 105.4(9) . .
N27 C38 C39 102.4(9) . .
N25 C38 H38 111.7 . .
N27 C38 H38 111.7 . .
C39 C38 H38 111.7 . .
N28 C39 N26 112.8(9) . .
N28 C39 C38 104.3(9) . .
N26 C39 C38 102.9(9) . .
N28 C39 H39 112.1 . .
N26 C39 H39 112.1 . .
C38 C39 H39 112.1 . .
O14 C40 N28 127.7(11) . .
O14 C40 N27 122.0(10) . .
N28 C40 N27 110.3(9) . .
N26 C41 N1 111.8(9) . .
N26 C41 H41A 109.3 . .
N1 C41 H41A 109.3 . .
N26 C41 H41B 109.3 . .
N1 C41 H41B 109.3 . .
H41A C41 H41B 107.9 . .
N28 C42 N3 114.6(10) . .
N28 C42 H42A 108.6 . .
N3 C42 H42A 108.6 . .
N28 C42 H42B 108.6 . .
N3 C42 H42B 108.6 . .
H42A C42 H42B 107.6 . .
C1 N1 C41 121.4(9) . .
C1 N1 C2 110.9(9) . .
C41 N1 C2 123.8(10) . .
C1 N2 C5 124.6(9) . .
C1 N2 C3 114.3(8) . .
C5 N2 C3 120.4(9) . .
C4 N3 C2 113.5(9) . .
C4 N3 C42 124.0(9) . .
C2 N3 C42 121.9(9) . .
C4 N4 C6 123.0(9) . .
C4 N4 C3 110.8(9) . .
C6 N4 C3 124.9(9) . .
C7 N5 C5 126.0(10) . .
C7 N5 C8 111.8(8) . .
C5 N5 C8 121.9(9) . .
C7 N6 C11 124.7(9) . .
C7 N6 C9 111.7(9) . .
C11 N6 C9 121.9(9) . .
C10 N7 C8 111.9(10) . .
C10 N7 C6 122.3(9) . .
C8 N7 C6 123.5(9) . .
C10 N8 C9 112.3(9) . .
C10 N8 C12 121.9(9) . .
C9 N8 C12 123.1(10) . .
C13 N9 C11 122.2(9) . .
C13 N9 C14 112.9(9) . .
C11 N9 C14 120.4(9) . .
C13 N10 C17 122.3(9) . .
C13 N10 C15 111.4(9) . .
C17 N10 C15 122.3(9) . .
C16 N11 C12 122.1(9) . .
C16 N11 C14 111.0(9) . .
C12 N11 C14 122.1(9) . .
C16 N12 C18 123.5(10) . .
C16 N12 C15 111.1(10) . .
C18 N12 C15 121.7(10) . .
C19 N13 C20 112.4(9) . .
C19 N13 C17 120.3(9) . .
C20 N13 C17 125.3(9) . .
C19 N14 C21 113.6(9) . .
C19 N14 C23 121.3(9) . .
C21 N14 C23 123.0(9) . .
C22 N15 C20 112.8(9) . .
C22 N15 C18 123.3(10) . .
C20 N15 C18 121.0(10) . .
C22 N16 C24 124.6(10) . .
C22 N16 C21 114.0(9) . .
C24 N16 C21 121.2(9) . .
C25 N17 C23 123.5(9) . .
C25 N17 C26 111.5(9) . .
C23 N17 C26 124.6(9) . .
C25 N18 C29 125.2(9) . .
C25 N18 C27 111.7(9) . .
C29 N18 C27 122.1(10) . .
C28 N19 C26 113.2(9) . .
C28 N19 C24 122.3(9) . .
C26 N19 C24 124.2(9) . .
C28 N20 C30 124.4(9) . .
C28 N20 C27 112.1(10) . .
C30 N20 C27 120.9(10) . .
C31 N21 C32 111.4(10) . .
C31 N21 C29 124.6(10) . .
C32 N21 C29 121.9(10) . .
C31 N22 C35 122.2(10) . .
C31 N22 C33 109.4(9) . .
C35 N22 C33 124.5(10) . .
C34 N23 C30 124.0(9) . .
C34 N23 C32 111.3(9) . .
C30 N23 C32 123.0(9) . .
C34 N24 C36 123.4(10) . .
C34 N24 C33 110.9(10) . .
C36 N24 C33 124.4(10) . .
C37 N25 C35 123.5(10) . .
C37 N25 C38 110.9(9) . .
C35 N25 C38 124.5(10) . .
C37 N26 C41 123.0(10) . .
C37 N26 C39 112.2(10) . .
C41 N26 C39 122.2(10) . .
C40 N27 C36 123.4(9) . .
C40 N27 C38 110.8(8) . .
C36 N27 C38 121.9(10) . .
C40 N28 C42 123.5(10) . .
C40 N28 C39 111.8(9) . .
C42 N28 C39 122.8(10) . .
C1 O1 Pr1 159.9(8) . .
C7 O2 Pr1 156.0(8) . .
C25 O5 Pr1 152.7(7) . 2_755
C4 O8 Pr2 152.6(7) . 2_866
C22 O11 Pr2 153.8(8) . .
C28 O12 Pr2 159.0(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Pr1 2.553(8) .
O2W Pr2 2.464(8) .
O3W Pr2 2.559(8) .
O4W Pr1 2.492(9) .
O5W Pr2 2.512(9) .
O6W Pr2 2.521(10) .
O7W Pr1 2.474(8) .
O8W Pr1 2.533(10) .
O9W Pr1 2.515(8) .
O10W Pr1 2.514(9) .
O11W Pr2 2.501(9) .
O12W Pr2 2.477(9) .
Cl1 Cd3 2.450(5) .
Cl2 Cd3 2.457(5) .
Cl3 Cd3 2.454(4) .
Cl4 Cd3 2.433(4) .
Cl5 Cl9 2.293(17) .
Cl10 Cl11 1.91(2) .
Cl10 Cl11 1.91(2) 2_766
Pr1 O5 2.477(8) 2_755
Pr1 O2 2.504(8) .
Pr1 O1 2.514(8) .
Pr2 O8 2.483(7) 2_866
Pr2 O11 2.498(9) .
Pr2 O12 2.511(8) .
C1 O1 1.211(14) .
C1 N2 1.361(15) .
C1 N1 1.361(15) .
C2 N3 1.454(14) .
C2 N1 1.456(14) .
C2 C3 1.525(17) .
C2 H2 0.9900 .
C3 N4 1.448(14) .
C3 N2 1.458(15) .
C3 H3 0.9900 .
C4 O8 1.242(13) .
C4 N3 1.341(15) .
C4 N4 1.362(14) .
C5 N2 1.439(2) .
C5 N5 1.441(2) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.429(16) .
C6 N7 1.497(16) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.234(13) .
C7 N5 1.327(14) .
C7 N6 1.354(15) .
C8 N7 1.456(15) .
C8 N5 1.468(14) .
C8 C9 1.520(16) .
C8 H8 0.9900 .
C9 N8 1.422(14) .
C9 N6 1.488(14) .
C9 H9 0.9900 .
C10 O9 1.255(14) .
C10 N7 1.313(15) .
C10 N8 1.340(15) .
C11 N6 1.450(15) .
C11 N9 1.456(14) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N11 1.433(15) .
C12 N8 1.491(15) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.212(14) .
C13 N9 1.348(14) .
C13 N10 1.382(14) .
C14 N11 1.458(15) .
C14 N9 1.488(14) .
C14 C15 1.539(16) .
C14 H14 0.9900 .
C15 N12 1.467(15) .
C15 N10 1.477(14) .
C15 H15 0.9900 .
C16 O10 1.243(15) .
C16 N11 1.360(15) .
C16 N12 1.363(16) .
C17 N10 1.426(14) .
C17 N13 1.448(15) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N12 1.391(14) .
C18 N15 1.475(14) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.229(13) .
C19 N14 1.343(14) .
C19 N13 1.391(15) .
C20 N13 1.408(14) .
C20 N15 1.468(15) .
C20 C21 1.571(16) .
C20 H20 0.9900 .
C21 N14 1.424(15) .
C21 N16 1.484(14) .
C21 H21 0.9900 .
C22 O11 1.223(15) .
C22 N16 1.348(15) .
C22 N15 1.365(16) .
C23 N17 1.446(16) .
C23 N14 1.458(15) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N19 1.450(2) .
C24 N16 1.451(2) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.272(13) .
C25 N17 1.345(15) .
C25 N18 1.364(15) .
C26 N19 1.400(15) .
C26 N17 1.472(15) .
C26 C27 1.555(18) .
C26 H26 0.9900 .
C27 N18 1.442(14) .
C27 N20 1.468(14) .
C27 H27 0.9900 .
C28 O12 1.217(14) .
C28 N20 1.367(15) .
C28 N19 1.367(14) .
C29 N18 1.432(15) .
C29 N21 1.503(15) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N20 1.428(15) .
C30 N23 1.429(15) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.249(14) .
C31 N21 1.343(15) .
C31 N22 1.379(16) .
C32 N21 1.400(16) .
C32 N23 1.468(14) .
C32 C33 1.521(17) .
C32 H32 0.9900 .
C33 N24 1.451(15) .
C33 N22 1.458(15) .
C33 H33 0.9900 .
C34 O13 1.228(14) .
C34 N23 1.364(16) .
C34 N24 1.394(15) .
C35 N25 1.404(15) .
C35 N22 1.435(15) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N24 1.417(16) .
C36 N27 1.442(15) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 O7 1.188(15) .
C37 N26 1.367(16) .
C37 N25 1.399(16) .
C38 N25 1.458(15) .
C38 N27 1.468(14) .
C38 C39 1.521(16) .
C38 H38 0.9900 .
C39 N28 1.466(15) .
C39 N26 1.484(15) .
C39 H39 0.9900 .
C40 O14 1.227(13) .
C40 N28 1.307(15) .
C40 N27 1.375(15) .
C41 N26 1.433(15) .
C41 N1 1.451(15) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 N28 1.459(15) .
C42 N3 1.473(15) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
O5 Pr1 2.477(8) 2_755
O8 Pr2 2.483(7) 2_866
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 -0.040 0.000 0.500 1515 748 ' '
2 0.119 0.202 0.278 7 2 ' '
3 0.253 0.312 0.207 66 26 ' '
4 0.748 0.688 0.793 66 23 ' '
5 0.881 0.801 0.722 7 3 ' '
