#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:08:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179441 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/38/4333849.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_4333849
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 N28 O24 Tm2, CdCl4, 4Cl, 42(H2 O)'
_chemical_formula_sum            'C42 H146 Cd Cl8 N28 O66 Tm2'
_chemical_formula_weight         2833.73
_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                113.978(4)
_cell_angle_beta                 97.330(4)
_cell_angle_gamma                111.415(4)
_cell_formula_units_Z            2
_cell_length_a                   17.021(2)
_cell_length_b                   17.221(2)
_cell_length_c                   20.217(3)
_cell_measurement_temperature    223(2)
_cell_volume                     4768.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0900
_diffrn_reflns_av_sigmaI/netI    0.1055
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51079
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    2.419
_exptl_absorpt_correction_T_max  0.6564
_exptl_absorpt_correction_T_min  0.5612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         5.175
_refine_diff_density_min         -3.041
_refine_diff_density_rms         0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         18139
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.1018
_refine_ls_shift/su_max          0.001
_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          0.2667
_refine_ls_wR_factor_ref         0.2821
_reflns_number_gt                13567
_reflns_number_total             18139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302145j_si_001_19.cif
_cod_data_source_block           p12
_cod_original_cell_volume        4768.3(10)
_cod_database_code               4333849
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
Cl5 Cl 0.1695(2) 0.8066(2) 0.9633(2) 0.0528(10) Uani 1 1 d .
Cl6 Cl 0.4390(4) 0.5731(5) 0.6516(3) 0.0396(14) Uani 0.50 1 d P
Cl7 Cl 0.6269(5) 0.5732(5) 0.9065(4) 0.0497(16) Uani 0.50 1 d P
Cl8 Cl 0.4261(3) 0.9104(3) 0.6102(3) 0.0674(11) Uani 1 1 d .
Cl9 Cl 0.1586(3) 0.8666(3) 0.8990(3) 0.0251(10) Uani 0.50 1 d P
Cl10 Cl 0.0000 0.5000 0.5000 0.160(6) Uani 1 2 d S
O1W O 0.3442(5) 0.5767(6) 0.9694(4) 0.037(2) Uani 1 1 d .
O2W O 0.0996(5) 0.3015(7) 0.8647(5) 0.038(2) Uani 1 1 d .
O3W O 0.2766(6) 0.4239(6) 0.4083(4) 0.0340(18) Uani 1 1 d .
O4W O 0.2705(5) 0.6997(5) 0.5215(4) 0.0304(17) Uani 1 1 d .
O5W O 0.2847(6) 0.3253(7) 0.8847(4) 0.036(2) Uani 1 1 d .
O6W O 0.3962(5) 0.5531(6) 0.3722(5) 0.0354(19) Uani 1 1 d .
O7W O 0.4324(5) 0.6756(6) 0.5219(4) 0.0324(18) Uani 1 1 d .
O8W O 0.1418(5) 0.5136(7) 0.4199(5) 0.043(2) Uani 1 1 d .
O9W O 0.3526(5) 0.4483(6) 0.8312(5) 0.0356(19) Uani 1 1 d .
O10W O 0.1347(6) 0.4906(7) 0.9118(5) 0.041(2) Uani 1 1 d .
Cl1 Cl 0.0818(2) 0.7458(3) 0.2461(2) 0.0468(8) Uani 1 1 d .
Cl2 Cl 0.0631(2) 0.9304(2) 0.4296(2) 0.0524(9) Uani 1 1 d .
Cl3 Cl 0.1279(2) 0.7448(3) 0.4490(2) 0.0511(9) Uani 1 1 d .
Cl4 Cl 0.3062(2) 0.9437(3) 0.4162(2) 0.0517(9) Uani 1 1 d .
Cd1 Cd 0.14687(6) 0.84179(7) 0.38517(6) 0.0384(3) Uani 1 1 d .
Tm1 Tm 0.29400(3) 0.57307(3) 0.43701(2) 0.01717(16) Uani 1 1 d .
Tm2 Tm 0.23290(3) 0.42811(3) 0.88057(2) 0.01910(16) Uani 1 1 d .
C1 C 0.2567(6) 0.5638(7) 0.5986(6) 0.020(2) Uani 1 1 d .
C2 C 0.1496(7) 0.5259(8) 0.6570(5) 0.021(2) Uani 1 1 d .
H2 H 0.0894 0.5204 0.6412 0.026 Uiso 1 1 calc R
C3 C 0.2210(6) 0.6277(7) 0.7086(5) 0.017(2) Uani 1 1 d .
H3 H 0.1960 0.6735 0.7206 0.021 Uiso 1 1 calc R
C4 C 0.2168(6) 0.5404(7) 0.7729(6) 0.017(2) Uani 1 1 d .
C5 C 0.3548(6) 0.7343(7) 0.6883(6) 0.021(2) Uani 1 1 d .
H5A H 0.3699 0.7319 0.6425 0.025 Uiso 1 1 calc R
H5B H 0.3342 0.7831 0.7068 0.025 Uiso 1 1 calc R
C6 C 0.3171(7) 0.7127(8) 0.8499(6) 0.023(2) Uani 1 1 d .
H6A H 0.2977 0.7615 0.8557 0.027 Uiso 1 1 calc R
H6B H 0.3090 0.6985 0.8915 0.027 Uiso 1 1 calc R
C7 C 0.5096(7) 0.7656(8) 0.7310(6) 0.022(2) Uani 1 1 d .
C8 C 0.4474(7) 0.8133(7) 0.8260(6) 0.0233(15) Uani 1 1 d .
H8 H 0.4301 0.8653 0.8397 0.028 Uiso 1 1 calc R
C9 C 0.5498(7) 0.8526(7) 0.8630(6) 0.0233(15) Uani 1 1 d .
H9 H 0.5814 0.9235 0.8901 0.028 Uiso 1 1 calc R
C10 C 0.4732(7) 0.7585(8) 0.9115(6) 0.027(2) Uani 1 1 d .
C11 C 0.6696(6) 0.8491(10) 0.8011(6) 0.047(2) Uani 1 1 d .
H11A H 0.6714 0.8308 0.7489 0.056 Uiso 1 1 calc R
H11B H 0.6984 0.9192 0.8304 0.056 Uiso 1 1 calc R
C12 C 0.6332(7) 0.8513(9) 0.9747(6) 0.029(2) Uani 1 1 d .
H12A H 0.6160 0.8343 1.0133 0.035 Uiso 1 1 calc R
H12B H 0.6638 0.9213 0.9992 0.035 Uiso 1 1 calc R
C13 C 0.7535(8) 0.7606(8) 0.7936(6) 0.031(3) Uani 1 1 d .
C14 C 0.7586(7) 0.8564(7) 0.9155(6) 0.024(2) Uani 1 1 d .
H14 H 0.7878 0.9273 0.9430 0.029 Uiso 1 1 calc R
C15 C 0.8253(7) 0.8160(7) 0.9202(6) 0.020(2) Uani 1 1 d .
H15 H 0.8876 0.8674 0.9470 0.024 Uiso 1 1 calc R
C16 C 0.7206(7) 0.7667(7) 0.9782(6) 0.025(2) Uani 1 1 d .
C17 C 0.8681(7) 0.7127(7) 0.8179(6) 0.023(2) Uani 1 1 d .
H17A H 0.9300 0.7605 0.8490 0.027 Uiso 1 1 calc R
H17B H 0.8623 0.6972 0.7646 0.027 Uiso 1 1 calc R
C18 C 0.8497(7) 0.7358(7) 0.9970(5) 0.019(2) Uani 1 1 d .
H18A H 0.8339 0.7350 1.0417 0.023 Uiso 1 1 calc R
H18B H 0.9125 0.7830 1.0150 0.023 Uiso 1 1 calc R
C19 C 0.8193(6) 0.5411(7) 0.7592(6) 0.021(2) Uani 1 1 d .
C20 C 0.8873(6) 0.6260(7) 0.8900(5) 0.0154(19) Uani 1 1 d .
H20 H 0.9518 0.6710 0.9143 0.019 Uiso 1 1 calc R
C21 C 0.8705(6) 0.5230(8) 0.8606(6) 0.018(2) Uani 1 1 d .
H21 H 0.9263 0.5189 0.8743 0.022 Uiso 1 1 calc R
C22 C 0.7977(6) 0.5621(7) 0.9499(5) 0.0169(19) Uani 1 1 d .
C23 C 0.8216(5) 0.3870(5) 0.7255(6) 0.047(2) Uani 1 1 d D
H23A H 0.8309 0.3878 0.6789 0.056 Uiso 1 1 calc R
H23B H 0.8662 0.3729 0.7470 0.056 Uiso 1 1 calc R
C24 C 0.7744(6) 0.3967(7) 0.8899(5) 0.018(2) Uani 1 1 d .
H24A H 0.7570 0.3970 0.9344 0.021 Uiso 1 1 calc R
H24B H 0.8223 0.3779 0.8882 0.021 Uiso 1 1 calc R
C25 C 0.6634(6) 0.2790(7) 0.6440(5) 0.018(2) Uani 1 1 d .
C26 C 0.7043(6) 0.2641(7) 0.7496(6) 0.019(2) Uani 1 1 d .
H26 H 0.7408 0.2325 0.7558 0.023 Uiso 1 1 calc R
C27 C 0.6062(6) 0.1922(8) 0.7021(6) 0.021(2) Uani 1 1 d .
H27 H 0.5953 0.1254 0.6844 0.025 Uiso 1 1 calc R
C28 C 0.6114(6) 0.2954(7) 0.8226(6) 0.020(2) Uani 1 1 d .
C29 C 0.5132(6) 0.1451(7) 0.5685(5) 0.019(2) Uani 1 1 d .
H29A H 0.5281 0.1587 0.5279 0.023 Uiso 1 1 calc R
H29B H 0.5006 0.0787 0.5525 0.023 Uiso 1 1 calc R
C30 C 0.4658(6) 0.1563(7) 0.7431(6) 0.019(2) Uani 1 1 d .
H30A H 0.4574 0.0905 0.7221 0.023 Uiso 1 1 calc R
H30B H 0.4566 0.1754 0.7931 0.023 Uiso 1 1 calc R
C31 C 0.3956(6) 0.1843(8) 0.5369(5) 0.023(2) Uani 1 1 d .
C32 C 0.3744(6) 0.1057(7) 0.6093(5) 0.020(2) Uani 1 1 d .
H32 H 0.3664 0.0396 0.5907 0.024 Uiso 1 1 calc R
C33 C 0.2884(6) 0.1065(7) 0.5805(5) 0.0174(19) Uani 1 1 d .
H33 H 0.2392 0.0412 0.5455 0.021 Uiso 1 1 calc R
C34 C 0.3350(7) 0.1813(8) 0.7142(6) 0.024(2) Uani 1 1 d .
C35 C 0.2459(7) 0.1626(8) 0.4882(6) 0.020(2) Uani 1 1 d .
H35A H 0.1995 0.0965 0.4546 0.024 Uiso 1 1 calc R
H35B H 0.2748 0.1856 0.4563 0.024 Uiso 1 1 calc R
C36 C 0.1838(6) 0.1476(8) 0.6525(6) 0.023(2) Uani 1 1 d .
H36A H 0.1381 0.0822 0.6154 0.028 Uiso 1 1 calc R
H36B H 0.1792 0.1600 0.7033 0.028 Uiso 1 1 calc R
C37 C 0.2136(6) 0.2976(8) 0.5167(6) 0.022(2) Uani 1 1 d .
C38 C 0.1337(6) 0.1948(7) 0.5572(5) 0.0177(19) Uani 1 1 d .
H38 H 0.0873 0.1278 0.5230 0.021 Uiso 1 1 calc R
C39 C 0.0963(6) 0.2657(7) 0.5658(6) 0.0169(19) Uani 1 1 d .
H39 H 0.0326 0.2333 0.5346 0.020 Uiso 1 1 calc R
C40 C 0.1503(6) 0.2829(7) 0.6858(6) 0.019(2) Uani 1 1 d .
C41 C 0.1371(6) 0.3966(7) 0.5296(5) 0.017(2) Uani 1 1 d .
H41A H 0.0728 0.3761 0.5173 0.021 Uiso 1 1 calc R
H41B H 0.1535 0.3974 0.4851 0.021 Uiso 1 1 calc R
C42 C 0.0817(5) 0.3918(4) 0.6761(6) 0.047(2) Uani 1 1 d D
H42A H 0.0360 0.3804 0.6336 0.056 Uiso 1 1 calc R
H42B H 0.0552 0.3894 0.7159 0.056 Uiso 1 1 calc R
N1 N 0.1827(5) 0.4917(6) 0.5926(5) 0.0175(17) Uani 1 1 d .
N2 N 0.2818(5) 0.6427(6) 0.6662(5) 0.0187(17) Uani 1 1 d .
N3 N 0.1588(4) 0.4888(5) 0.7076(5) 0.0236(19) Uani 1 1 d D
N4 N 0.2593(5) 0.6264(6) 0.7776(4) 0.0163(16) Uani 1 1 d .
N5 N 0.4346(5) 0.7643(7) 0.7461(5) 0.0248(19) Uani 1 1 d .
N6 N 0.5764(5) 0.8126(7) 0.7982(5) 0.026(2) Uani 1 1 d .
N7 N 0.4084(6) 0.7515(7) 0.8585(5) 0.0244(19) Uani 1 1 d .
N8 N 0.5550(6) 0.8157(7) 0.9146(5) 0.029(2) Uani 1 1 d .
N9 N 0.7199(6) 0.8160(6) 0.8343(5) 0.0228(18) Uani 1 1 d .
N10 N 0.8112(6) 0.7546(7) 0.8416(5) 0.0250(19) Uani 1 1 d .
N11 N 0.6954(5) 0.8148(7) 0.9495(5) 0.0234(19) Uani 1 1 d .
N12 N 0.7957(5) 0.7656(6) 0.9625(4) 0.0190(12) Uani 1 1 d .
N13 N 0.8509(5) 0.6274(6) 0.8233(4) 0.0167(16) Uani 1 1 d .
N14 N 0.8340(5) 0.4833(5) 0.7821(4) 0.0190(12) Uani 1 1 d D
N15 N 0.8399(6) 0.6411(6) 0.9453(5) 0.0202(17) Uani 1 1 d .
N16 N 0.8091(5) 0.4922(6) 0.9011(5) 0.0190(17) Uani 1 1 d .
N17 N 0.7300(4) 0.3101(5) 0.7057(4) 0.0192(17) Uani 1 1 d D
N18 N 0.5917(5) 0.2101(6) 0.6400(5) 0.0213(18) Uani 1 1 d .
N19 N 0.6989(5) 0.3251(7) 0.8217(5) 0.0223(18) Uani 1 1 d .
N20 N 0.5575(5) 0.2195(6) 0.7536(5) 0.0202(18) Uani 1 1 d .
N21 N 0.4338(5) 0.1551(6) 0.5773(5) 0.0224(18) Uani 1 1 d .
N22 N 0.3120(5) 0.1636(6) 0.5424(5) 0.0164(16) Uani 1 1 d .
N23 N 0.4003(5) 0.1588(6) 0.6931(4) 0.0178(17) Uani 1 1 d .
N24 N 0.2718(6) 0.1546(7) 0.6516(5) 0.0247(19) Uani 1 1 d .
N25 N 0.2040(5) 0.2216(6) 0.5249(5) 0.0222(18) Uani 1 1 d .
N26 N 0.1541(5) 0.3282(6) 0.5413(5) 0.0199(17) Uani 1 1 d .
N27 N 0.1664(5) 0.2125(6) 0.6349(5) 0.0224(18) Uani 1 1 d .
N28 N 0.1104(5) 0.3147(5) 0.6482(5) 0.0184(17) Uani 1 1 d D
O1 O 0.2920(4) 0.5569(5) 0.5486(4) 0.0198(14) Uani 1 1 d .
O2 O 0.5164(5) 0.7290(7) 0.6658(4) 0.036(2) Uani 1 1 d .
O3 O 0.7349(6) 0.7210(6) 0.7223(4) 0.038(2) Uani 1 1 d .
O4 O 0.7881(5) 0.5228(5) 0.6939(4) 0.0223(15) Uani 1 1 d .
O5 O 0.6691(5) 0.3098(5) 0.5965(4) 0.0265(16) Uani 1 1 d .
O6 O 0.4253(5) 0.2180(6) 0.4978(5) 0.0312(18) Uani 1 1 d .
O7 O 0.2669(5) 0.3344(6) 0.4897(5) 0.0328(19) Uani 1 1 d .
O8 O 0.2323(5) 0.5223(5) 0.8241(4) 0.0242(16) Uani 1 1 d .
O9 O 0.4572(5) 0.7205(7) 0.9504(5) 0.040(2) Uani 1 1 d .
O10 O 0.6854(5) 0.7326(7) 1.0149(5) 0.041(2) Uani 1 1 d .
O11 O 0.7552(4) 0.5567(5) 0.9961(4) 0.0215(15) Uani 1 1 d .
O12 O 0.5894(4) 0.3310(6) 0.8779(4) 0.0269(17) Uani 1 1 d .
O13 O 0.3341(5) 0.2150(6) 0.7804(4) 0.0336(19) Uani 1 1 d .
O14 O 0.1674(5) 0.3093(6) 0.7528(4) 0.0285(17) 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'
Tm Tm -0.3139 5.2483 '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
Cl1 Cd1 Cl2 107.07(12) . .
Cl1 Cd1 Cl4 107.84(12) . .
Cl2 Cd1 Cl4 114.12(12) . .
Cl1 Cd1 Cl3 113.14(13) . .
Cl2 Cd1 Cl3 104.84(13) . .
Cl4 Cd1 Cl3 109.92(13) . .
O7W Tm1 O3W 105.5(3) . .
O7W Tm1 O5 80.1(3) . 2_666
O3W Tm1 O5 147.1(3) . 2_666
O7W Tm1 O8W 145.4(3) . .
O3W Tm1 O8W 87.3(3) . .
O5 Tm1 O8W 106.5(3) 2_666 .
O7W Tm1 O4 144.0(2) . 2_666
O3W Tm1 O4 75.4(3) . 2_666
O5 Tm1 O4 81.5(3) 2_666 2_666
O8W Tm1 O4 70.0(3) . 2_666
O7W Tm1 O6W 72.3(3) . .
O3W Tm1 O6W 75.3(3) . .
O5 Tm1 O6W 75.8(3) 2_666 .
O8W Tm1 O6W 142.3(3) . .
O4 Tm1 O6W 73.3(3) 2_666 .
O7W Tm1 O4W 78.7(3) . .
O3W Tm1 O4W 142.3(3) . .
O5 Tm1 O4W 70.4(3) 2_666 .
O8W Tm1 O4W 72.2(3) . .
O4 Tm1 O4W 123.0(2) 2_666 .
O6W Tm1 O4W 138.5(3) . .
O7W Tm1 O1 74.2(2) . .
O3W Tm1 O1 71.5(2) . .
O5 Tm1 O1 139.3(2) 2_666 .
O8W Tm1 O1 80.0(3) . .
O4 Tm1 O1 135.9(2) 2_666 .
O6W Tm1 O1 123.4(2) . .
O4W Tm1 O1 74.0(2) . .
O5W Tm2 O1W 104.8(3) . .
O5W Tm2 O10W 146.3(3) . .
O1W Tm2 O10W 86.4(3) . .
O5W Tm2 O14 80.5(3) . .
O1W Tm2 O14 147.3(3) . .
O10W Tm2 O14 107.1(3) . .
O5W Tm2 O8 143.4(2) . .
O1W Tm2 O8 76.4(3) . .
O10W Tm2 O8 69.7(3) . .
O14 Tm2 O8 80.6(3) . .
O5W Tm2 O9W 71.9(3) . .
O1W Tm2 O9W 75.2(3) . .
O10W Tm2 O9W 141.5(3) . .
O14 Tm2 O9W 76.0(3) . .
O8 Tm2 O9W 73.2(3) . .
O5W Tm2 O11 74.1(2) . 2_667
O1W Tm2 O11 71.4(2) . 2_667
O10W Tm2 O11 80.0(3) . 2_667
O14 Tm2 O11 139.2(3) . 2_667
O8 Tm2 O11 136.7(2) . 2_667
O9W Tm2 O11 123.4(3) . 2_667
O5W Tm2 O2W 79.6(3) . .
O1W Tm2 O2W 142.5(3) . .
O10W Tm2 O2W 72.9(3) . .
O14 Tm2 O2W 70.0(3) . .
O8 Tm2 O2W 122.1(3) . .
O9W Tm2 O2W 138.6(3) . .
O11 Tm2 O2W 74.3(3) 2_667 .
O1 C1 N2 126.9(9) . .
O1 C1 N1 124.3(9) . .
N2 C1 N1 108.8(8) . .
N3 C2 N1 113.6(8) . .
N3 C2 C3 98.4(8) . .
N1 C2 C3 103.0(7) . .
N3 C2 H2 113.5 . .
N1 C2 H2 113.5 . .
C3 C2 H2 113.5 . .
N2 C3 N4 113.4(7) . .
N2 C3 C2 104.3(7) . .
N4 C3 C2 103.4(8) . .
N2 C3 H3 111.7 . .
N4 C3 H3 111.7 . .
C2 C3 H3 111.7 . .
O8 C4 N3 130.4(10) . .
O8 C4 N4 125.0(10) . .
N3 C4 N4 104.6(8) . .
N5 C5 N2 115.7(8) . .
N5 C5 H5A 108.4 . .
N2 C5 H5A 108.4 . .
N5 C5 H5B 108.4 . .
N2 C5 H5B 108.4 . .
H5A C5 H5B 107.4 . .
N7 C6 N4 115.4(8) . .
N7 C6 H6A 108.4 . .
N4 C6 H6A 108.4 . .
N7 C6 H6B 108.4 . .
N4 C6 H6B 108.4 . .
H6A C6 H6B 107.5 . .
O2 C7 N5 125.7(10) . .
O2 C7 N6 125.7(9) . .
N5 C7 N6 108.5(8) . .
N5 C8 N7 115.4(9) . .
N5 C8 C9 102.6(8) . .
N7 C8 C9 102.2(8) . .
N5 C8 H8 111.9 . .
N7 C8 H8 111.9 . .
C9 C8 H8 111.9 . .
N6 C9 N8 114.7(9) . .
N6 C9 C8 102.6(8) . .
N8 C9 C8 104.1(8) . .
N6 C9 H9 111.6 . .
N8 C9 H9 111.6 . .
C8 C9 H9 111.6 . .
O9 C10 N8 126.7(10) . .
O9 C10 N7 123.3(10) . .
N8 C10 N7 109.9(9) . .
N9 C11 N6 114.8(12) . .
N9 C11 H11A 108.6 . .
N6 C11 H11A 108.6 . .
N9 C11 H11B 108.6 . .
N6 C11 H11B 108.6 . .
H11A C11 H11B 107.5 . .
N8 C12 N11 113.7(9) . .
N8 C12 H12A 108.8 . .
N11 C12 H12A 108.8 . .
N8 C12 H12B 108.8 . .
N11 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
O3 C13 N9 125.4(11) . .
O3 C13 N10 125.3(10) . .
N9 C13 N10 109.3(9) . .
N9 C14 N11 112.6(9) . .
N9 C14 C15 102.8(8) . .
N11 C14 C15 102.6(7) . .
N9 C14 H14 112.6 . .
N11 C14 H14 112.6 . .
C15 C14 H14 112.6 . .
N10 C15 N12 114.3(8) . .
N10 C15 C14 103.3(8) . .
N12 C15 C14 102.9(7) . .
N10 C15 H15 111.9 . .
N12 C15 H15 111.9 . .
C14 C15 H15 111.9 . .
O10 C16 N11 126.4(9) . .
O10 C16 N12 124.6(10) . .
N11 C16 N12 108.9(8) . .
N10 C17 N13 115.3(8) . .
N10 C17 H17A 108.4 . .
N13 C17 H17A 108.4 . .
N10 C17 H17B 108.4 . .
N13 C17 H17B 108.4 . .
H17A C17 H17B 107.5 . .
N12 C18 N15 113.9(8) . .
N12 C18 H18A 108.8 . .
N15 C18 H18A 108.8 . .
N12 C18 H18B 108.8 . .
N15 C18 H18B 108.8 . .
H18A C18 H18B 107.7 . .
O4 C19 N14 127.6(9) . .
O4 C19 N13 125.8(10) . .
N14 C19 N13 106.4(8) . .
N13 C20 N15 114.3(7) . .
N13 C20 C21 104.1(7) . .
N15 C20 C21 104.2(7) . .
N13 C20 H20 111.2 . .
N15 C20 H20 111.2 . .
C21 C20 H20 111.2 . .
N14 C21 N16 116.7(8) . .
N14 C21 C20 102.2(7) . .
N16 C21 C20 101.1(7) . .
N14 C21 H21 112.0 . .
N16 C21 H21 112.0 . .
C20 C21 H21 112.0 . .
O11 C22 N16 125.3(9) . .
O11 C22 N15 124.8(9) . .
N16 C22 N15 109.8(8) . .
N17 C23 N14 111.2(6) . .
N17 C23 H23A 109.4 . .
N14 C23 H23A 109.4 . .
N17 C23 H23B 109.4 . .
N14 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
N16 C24 N19 115.3(8) . .
N16 C24 H24A 108.4 . .
N19 C24 H24A 108.4 . .
N16 C24 H24B 108.4 . .
N19 C24 H24B 108.4 . .
H24A C24 H24B 107.5 . .
O5 C25 N18 126.0(9) . .
O5 C25 N17 125.2(9) . .
N18 C25 N17 108.8(8) . .
N17 C26 N19 113.6(8) . .
N17 C26 C27 101.9(8) . .
N19 C26 C27 103.1(7) . .
N17 C26 H26 112.4 . .
N19 C26 H26 112.4 . .
C27 C26 H26 112.4 . .
N18 C27 N20 113.2(8) . .
N18 C27 C26 103.3(8) . .
N20 C27 C26 104.1(8) . .
N18 C27 H27 111.9 . .
N20 C27 H27 111.9 . .
C26 C27 H27 111.9 . .
O12 C28 N20 127.0(8) . .
O12 C28 N19 124.8(9) . .
N20 C28 N19 108.1(8) . .
N21 C29 N18 113.2(8) . .
N21 C29 H29A 108.9 . .
N18 C29 H29A 108.9 . .
N21 C29 H29B 108.9 . .
N18 C29 H29B 108.9 . .
H29A C29 H29B 107.7 . .
N23 C30 N20 112.8(8) . .
N23 C30 H30A 109.0 . .
N20 C30 H30A 109.0 . .
N23 C30 H30B 109.0 . .
N20 C30 H30B 109.0 . .
H30A C30 H30B 107.8 . .
O6 C31 N21 127.8(9) . .
O6 C31 N22 124.4(9) . .
N21 C31 N22 107.6(8) . .
N21 C32 N23 113.9(8) . .
N21 C32 C33 102.6(7) . .
N23 C32 C33 105.0(7) . .
N21 C32 H32 111.6 . .
N23 C32 H32 111.6 . .
C33 C32 H32 111.6 . .
N22 C33 N24 113.3(8) . .
N22 C33 C32 103.6(7) . .
N24 C33 C32 102.2(7) . .
N22 C33 H33 112.3 . .
N24 C33 H33 112.3 . .
C32 C33 H33 112.3 . .
O13 C34 N24 126.9(9) . .
O13 C34 N23 123.7(9) . .
N24 C34 N23 109.3(8) . .
N22 C35 N25 113.5(8) . .
N22 C35 H35A 108.9 . .
N25 C35 H35A 108.9 . .
N22 C35 H35B 108.9 . .
N25 C35 H35B 108.9 . .
H35A C35 H35B 107.7 . .
N27 C36 N24 113.0(8) . .
N27 C36 H36A 109.0 . .
N24 C36 H36A 109.0 . .
N27 C36 H36B 109.0 . .
N24 C36 H36B 109.0 . .
H36A C36 H36B 107.8 . .
O7 C37 N25 125.7(9) . .
O7 C37 N26 124.0(9) . .
N25 C37 N26 110.3(8) . .
N25 C38 N27 113.7(8) . .
N25 C38 C39 103.6(7) . .
N27 C38 C39 104.8(7) . .
N25 C38 H38 111.4 . .
N27 C38 H38 111.4 . .
C39 C38 H38 111.4 . .
N28 C39 N26 112.7(8) . .
N28 C39 C38 102.7(7) . .
N26 C39 C38 103.4(7) . .
N28 C39 H39 112.4 . .
N26 C39 H39 112.4 . .
C38 C39 H39 112.4 . .
O14 C40 N28 125.6(9) . .
O14 C40 N27 124.6(9) . .
N28 C40 N27 109.8(8) . .
N26 C41 N1 115.4(8) . .
N26 C41 H41A 108.4 . .
N1 C41 H41A 108.4 . .
N26 C41 H41B 108.4 . .
N1 C41 H41B 108.4 . .
H41A C41 H41B 107.5 . .
N3 C42 N28 111.3(6) . .
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 125.5(8) . .
C1 N1 C2 111.2(8) . .
C41 N1 C2 123.1(8) . .
C1 N2 C3 112.3(8) . .
C1 N2 C5 122.9(8) . .
C3 N2 C5 124.4(8) . .
C4 N3 C2 121.3(8) . .
C4 N3 C42 128.3(9) . .
C2 N3 C42 109.5(8) . .
C4 N4 C6 122.2(8) . .
C4 N4 C3 112.2(8) . .
C6 N4 C3 123.3(8) . .
C7 N5 C8 113.2(8) . .
C7 N5 C5 122.9(8) . .
C8 N5 C5 122.7(8) . .
C7 N6 C9 112.7(8) . .
C7 N6 C11 120.8(8) . .
C9 N6 C11 122.3(9) . .
C10 N7 C6 125.2(9) . .
C10 N7 C8 111.2(8) . .
C6 N7 C8 121.6(8) . .
C10 N8 C12 121.9(9) . .
C10 N8 C9 112.3(9) . .
C12 N8 C9 124.3(9) . .
C13 N9 C11 121.9(9) . .
C13 N9 C14 112.3(9) . .
C11 N9 C14 123.9(8) . .
C13 N10 C17 123.3(9) . .
C13 N10 C15 111.8(8) . .
C17 N10 C15 122.9(8) . .
C16 N11 C12 121.6(8) . .
C16 N11 C14 112.6(7) . .
C12 N11 C14 122.1(9) . .
C16 N12 C18 123.2(8) . .
C16 N12 C15 112.6(8) . .
C18 N12 C15 123.0(8) . .
C19 N13 C20 111.6(8) . .
C19 N13 C17 120.8(8) . .
C20 N13 C17 125.1(8) . .
C19 N14 C21 115.4(8) . .
C19 N14 C23 121.3(9) . .
C21 N14 C23 122.9(8) . .
C22 N15 C20 111.7(8) . .
C22 N15 C18 124.9(8) . .
C20 N15 C18 122.8(8) . .
C22 N16 C24 126.0(8) . .
C22 N16 C21 113.0(8) . .
C24 N16 C21 120.8(7) . .
C25 N17 C26 113.2(7) . .
C25 N17 C23 122.0(8) . .
C26 N17 C23 124.8(9) . .
C25 N18 C27 112.7(8) . .
C25 N18 C29 121.4(8) . .
C27 N18 C29 124.5(8) . .
C28 N19 C24 122.3(8) . .
C28 N19 C26 111.9(8) . .
C24 N19 C26 124.8(7) . .
C28 N20 C27 112.7(7) . .
C28 N20 C30 120.7(8) . .
C27 N20 C30 123.9(8) . .
C31 N21 C29 121.2(8) . .
C31 N21 C32 113.6(8) . .
C29 N21 C32 122.2(8) . .
C31 N22 C35 119.8(8) . .
C31 N22 C33 112.0(8) . .
C35 N22 C33 123.0(8) . .
C34 N23 C30 123.1(8) . .
C34 N23 C32 110.1(8) . .
C30 N23 C32 123.3(7) . .
C34 N24 C36 122.5(8) . .
C34 N24 C33 113.2(7) . .
C36 N24 C33 121.9(8) . .
C37 N25 C38 111.9(7) . .
C37 N25 C35 121.1(8) . .
C38 N25 C35 125.5(8) . .
C37 N26 C41 124.6(8) . .
C37 N26 C39 110.7(8) . .
C41 N26 C39 123.5(7) . .
C40 N27 C36 122.3(8) . .
C40 N27 C38 110.3(8) . .
C36 N27 C38 124.2(8) . .
C40 N28 C39 112.3(7) . .
C40 N28 C42 131.6(9) . .
C39 N28 C42 116.1(7) . .
C1 O1 Tm1 144.7(6) . .
C19 O4 Tm1 157.1(7) . 2_666
C25 O5 Tm1 154.0(7) . 2_666
C4 O8 Tm2 157.6(7) . .
C22 O11 Tm2 144.3(6) . 2_667
C40 O14 Tm2 152.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl5 Cl9 1.990(7) .
O1W Tm2 2.284(8) .
O2W Tm2 2.374(7) .
O3W Tm1 2.283(8) .
O4W Tm1 2.370(7) .
O5W Tm2 2.272(7) .
O6W Tm1 2.348(7) .
O7W Tm1 2.254(7) .
O8W Tm1 2.330(7) .
O9W Tm2 2.356(7) .
O10W Tm2 2.319(7) .
Cl1 Cd1 2.440(4) .
Cl2 Cd1 2.444(3) .
Cl3 Cd1 2.454(4) .
Cl4 Cd1 2.454(3) .
Tm1 O5 2.284(7) 2_666
Tm1 O4 2.345(7) 2_666
Tm1 O1 2.386(7) .
Tm2 O14 2.324(8) .
Tm2 O8 2.336(7) .
Tm2 O11 2.371(7) 2_667
C1 O1 1.226(12) .
C1 N2 1.348(13) .
C1 N1 1.356(12) .
C2 N3 1.429(13) .
C2 N1 1.474(11) .
C2 C3 1.507(15) .
C2 H2 0.9900 .
C3 N2 1.443(12) .
C3 N4 1.474(12) .
C3 H3 0.9900 .
C4 O8 1.220(12) .
C4 N3 1.257(13) .
C4 N4 1.346(13) .
C5 N5 1.440(13) .
C5 N2 1.444(13) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N7 1.404(13) .
C6 N4 1.455(13) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.250(12) .
C7 N5 1.345(13) .
C7 N6 1.355(13) .
C8 N5 1.427(13) .
C8 N7 1.472(13) .
C8 C9 1.565(14) .
C8 H8 0.9900 .
C9 N6 1.428(13) .
C9 N8 1.435(14) .
C9 H9 0.9900 .
C10 O9 1.209(13) .
C10 N8 1.355(14) .
C10 N7 1.370(13) .
C11 N9 1.424(16) .
C11 N6 1.460(12) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N8 1.418(14) .
C12 N11 1.462(12) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.253(13) .
C13 N9 1.341(14) .
C13 N10 1.351(14) .
C14 N9 1.439(13) .
C14 N11 1.474(12) .
C14 C15 1.544(13) .
C14 H14 0.9900 .
C15 N10 1.434(13) .
C15 N12 1.460(12) .
C15 H15 0.9900 .
C16 O10 1.211(13) .
C16 N11 1.339(14) .
C16 N12 1.360(12) .
C17 N10 1.427(13) .
C17 N13 1.443(12) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N12 1.439(12) .
C18 N15 1.466(12) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.221(12) .
C19 N14 1.339(13) .
C19 N13 1.360(13) .
C20 N13 1.424(12) .
C20 N15 1.454(11) .
C20 C21 1.520(14) .
C20 H20 0.9900 .
C21 N14 1.389(12) .
C21 N16 1.487(11) .
C21 H21 0.9900 .
C22 O11 1.264(11) .
C22 N16 1.309(13) .
C22 N15 1.336(13) .
C23 N17 1.498(2) .
C23 N14 1.498(2) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N16 1.435(13) .
C24 N19 1.443(13) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.271(12) .
C25 N18 1.320(13) .
C25 N17 1.334(12) .
C26 N17 1.423(12) .
C26 N19 1.448(13) .
C26 C27 1.535(14) .
C26 H26 0.9900 .
C27 N18 1.422(13) .
C27 N20 1.448(12) .
C27 H27 0.9900 .
C28 O12 1.218(12) .
C28 N20 1.346(13) .
C28 N19 1.393(11) .
C29 N21 1.447(11) .
C29 N18 1.492(12) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N23 1.432(12) .
C30 N20 1.468(12) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.216(12) .
C31 N21 1.335(13) .
C31 N22 1.365(11) .
C32 N21 1.465(12) .
C32 N23 1.469(11) .
C32 C33 1.513(13) .
C32 H32 0.9900 .
C33 N22 1.459(12) .
C33 N24 1.463(12) .
C33 H33 0.9900 .
C34 O13 1.229(12) .
C34 N24 1.337(14) .
C34 N23 1.366(11) .
C35 N22 1.456(12) .
C35 N25 1.464(12) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N27 1.415(13) .
C36 N24 1.461(11) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 O7 1.228(12) .
C37 N25 1.341(13) .
C37 N26 1.362(12) .
C38 N25 1.453(12) .
C38 N27 1.459(13) .
C38 C39 1.534(12) .
C38 H38 0.9900 .
C39 N28 1.468(12) .
C39 N26 1.468(12) .
C39 H39 0.9900 .
C40 O14 1.195(12) .
C40 N28 1.349(12) .
C40 N27 1.380(13) .
C41 N26 1.409(12) .
C41 N1 1.424(12) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 N3 1.496(2) .
C42 N28 1.502(2) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
O4 Tm1 2.345(7) 2_666
O5 Tm1 2.284(7) 2_666
O11 Tm2 2.371(7) 2_667
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 -0.006 0.001 0.000 1502 719 ' '
2 0.478 0.445 0.733 89 35 ' '
3 0.522 0.555 0.267 89 41 ' '
4 0.500 0.500 0.500 48 22 ' '
5 0.500 0.500 1.000 48 21 ' '
