#------------------------------------------------------------------------------
#$Date: 2017-06-16 04:47:34 +0300 (Fri, 16 Jun 2017) $
#$Revision: 197872 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/84/7228491.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_7228491
loop_
_publ_author_name
'Shen, Fang-Fang'
'Zhao, Jiang-Lin'
'Chen, Kai'
'Xu, Jing'
'Wang, Yuan'
'Hua, Zi-Yi'
'Wu, Lu'
'Chen, Mindong'
'Zhang, Yun-Qian'
'Tao, Zhu'
_publ_section_title
;
 Coordination and supramolecular assemblies of Mono-hydroxylated
 octamethylcucurbit[6]uril with alkali and alkaline earth metal ions in
 the presence of polychloride cadmium anions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00751E
_journal_year                    2017
_chemical_formula_sum            'C44 H115 Ba2 Cd Cl7 N24 O44'
_chemical_formula_weight         2319.83
_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
_audit_update_record
;
2016-12-27 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                92.900(2)
_cell_angle_beta                 105.986(2)
_cell_angle_gamma                117.0840(10)
_cell_formula_units_Z            2
_cell_length_a                   15.5481(9)
_cell_length_b                   16.8984(11)
_cell_length_c                   19.9892(14)
_cell_measurement_temperature    223(2)
_cell_volume                     4399.1(5)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD 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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37442
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  0.7517
_exptl_absorpt_correction_T_min  0.6969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         4.299
_refine_diff_density_min         -2.129
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         20306
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0779
_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)+(0.1433P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2277
_reflns_number_gt                13790
_reflns_number_total             20306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00751e2.cif
_cod_data_source_block           complex5
_cod_database_code               7228491
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
Cl6 Cl 0.5115(2) 0.2173(2) 0.5255(2) 0.0952(11) Uani 1 1 d .
Cl7 Cl 1.2635(3) 0.5562(4) 0.23793(16) 0.1261(17) Uani 1 1 d .
Cl5 Cl 0.35650(19) 0.4079(2) -0.06865(15) 0.0831(9) Uani 1 1 d .
O1W O 0.3420(4) 0.2357(3) -0.0385(2) 0.0368(11) Uani 1 1 d .
O2W O 0.9991(3) 0.6328(4) 0.5436(3) 0.0370(11) Uani 1 1 d .
O3W O 0.8436(4) 0.5128(3) 0.3927(3) 0.0391(11) Uani 1 1 d .
O4W O 0.7547(3) 0.6511(4) -0.0266(3) 0.0391(12) Uani 1 1 d .
O5W O 0.4279(4) 0.5632(4) 0.0338(3) 0.0476(14) Uani 1 1 d .
O6W O 0.7068(4) 0.4057(4) 0.6020(3) 0.0540(15) Uani 1 1 d .
O7W O 1.1530(5) 0.6222(5) 0.4926(3) 0.069(2) Uani 1 1 d .
O8W O 0.6096(5) 0.4278(5) 0.1891(4) 0.076(2) Uani 1 1 d .
Ba1 Ba 0.80291(3) 0.51363(3) 0.52162(2) 0.03420(13) Uani 1 1 d .
Ba2 Ba 0.45468(3) 0.40168(3) 0.06207(2) 0.03166(13) Uani 1 1 d .
Cd1 Cd 0.95983(4) 0.82303(4) 0.63900(4) 0.04811(18) Uani 1 1 d .
Cl1 Cl 0.84285(11) 0.66579(10) 0.64582(9) 0.0287(3) Uani 1 1 d .
Cl2 Cl 0.86236(15) 0.88312(13) 0.56255(11) 0.0461(5) Uani 1 1 d .
Cl3 Cl 1.1120(2) 0.84079(16) 0.6125(2) 0.0967(12) Uani 1 1 d .
Cl4 Cl 1.0249(3) 0.9000(2) 0.76401(18) 0.1177(14) Uani 1 1 d .
C1 C 0.8180(4) 0.7289(4) 0.4250(3) 0.0205(12) Uani 1 1 d .
C2 C 0.8243(4) 0.8342(4) 0.3501(3) 0.0236(13) Uani 1 1 d .
C3 C 0.7150(4) 0.7839(4) 0.3571(3) 0.0222(12) Uani 1 1 d .
C4 C 0.7023(4) 0.7512(4) 0.2378(3) 0.0227(12) Uani 1 1 d .
C5 C 0.6594(4) 0.6909(4) 0.4505(3) 0.0245(13) Uani 1 1 d .
H5A H 0.6321 0.7313 0.4585 0.029 Uiso 1 1 calc R
H5B H 0.6995 0.6888 0.4970 0.029 Uiso 1 1 calc R
C6 C 0.5415(4) 0.6716(4) 0.2622(3) 0.0238(13) Uani 1 1 d .
H6A H 0.5144 0.6579 0.2101 0.029 Uiso 1 1 calc R
H6B H 0.5126 0.7059 0.2795 0.029 Uiso 1 1 calc R
C7 C 0.5696(5) 0.5263(4) 0.4421(3) 0.0250(13) Uani 1 1 d .
C8 C 0.4877(4) 0.5793(4) 0.3551(3) 0.0181(11) Uani 1 1 d .
H8 H 0.4523 0.6136 0.3621 0.022 Uiso 1 1 calc R
C9 C 0.4180(4) 0.4745(4) 0.3463(3) 0.0198(11) Uani 1 1 d .
H9 H 0.3528 0.4595 0.3543 0.024 Uiso 1 1 calc R
C10 C 0.4510(4) 0.5043(4) 0.2396(3) 0.0189(12) Uani 1 1 d .
C11 C 0.4516(4) 0.3620(4) 0.4132(3) 0.0209(12) Uani 1 1 d .
H11A H 0.3799 0.3339 0.4110 0.025 Uiso 1 1 calc R
H11B H 0.4931 0.3669 0.4617 0.025 Uiso 1 1 calc R
C12 C 0.3265(4) 0.3466(4) 0.2365(3) 0.0197(11) Uani 1 1 d .
H12A H 0.2709 0.3246 0.2565 0.024 Uiso 1 1 calc R
H12B H 0.2971 0.3467 0.1864 0.024 Uiso 1 1 calc R
C13 C 0.5541(4) 0.3071(4) 0.3732(3) 0.0186(11) Uani 1 1 d .
C14 C 0.3818(4) 0.2395(4) 0.3001(3) 0.0197(11) Uani 1 1 d .
C15 C 0.4316(4) 0.1858(4) 0.2762(3) 0.0211(12) Uani 1 1 d .
C16 C 0.3798(4) 0.2507(4) 0.1830(3) 0.0207(12) Uani 1 1 d .
C17 C 0.6189(5) 0.2157(5) 0.3295(3) 0.0295(14) Uani 1 1 d .
H17A H 0.5888 0.1504 0.3287 0.035 Uiso 1 1 calc R
H17B H 0.6721 0.2476 0.3760 0.035 Uiso 1 1 calc R
C18 C 0.4387(4) 0.1473(4) 0.1504(3) 0.0235(12) Uani 1 1 d .
H18A H 0.3974 0.1443 0.1025 0.028 Uiso 1 1 calc R
H18B H 0.4165 0.0849 0.1572 0.028 Uiso 1 1 calc R
C19 C 0.7705(4) 0.2898(4) 0.2962(3) 0.0238(12) Uani 1 1 d U
C20 C 0.6254(5) 0.1781(4) 0.2039(3) 0.0255(13) Uani 1 1 d .
C21 C 0.7178(5) 0.2251(4) 0.1764(3) 0.0245(13) Uani 1 1 d .
C22 C 0.5844(4) 0.2531(4) 0.1151(3) 0.0234(12) Uani 1 1 d .
C23 C 0.9109(5) 0.3223(4) 0.2490(3) 0.0257(13) Uani 1 1 d U
H23A H 0.9502 0.3245 0.2974 0.031 Uiso 1 1 calc R
H23B H 0.9208 0.2849 0.2160 0.031 Uiso 1 1 calc R
C24 C 0.7447(4) 0.3364(4) 0.0902(3) 0.0257(13) Uani 1 1 d .
H24A H 0.7686 0.3019 0.0669 0.031 Uiso 1 1 calc R
H24B H 0.6989 0.3484 0.0528 0.031 Uiso 1 1 calc R
C25 C 1.0167(4) 0.4889(4) 0.2880(3) 0.0232(12) Uani 1 1 d U
C26 C 0.9341(4) 0.4321(4) 0.1652(3) 0.0208(12) Uani 1 1 d .
C27 C 1.0054(4) 0.5353(4) 0.1792(3) 0.0224(12) Uani 1 1 d .
C28 C 0.8389(4) 0.5020(4) 0.1147(3) 0.0225(12) Uani 1 1 d .
C29 C 1.1183(4) 0.6542(4) 0.2955(3) 0.0263(13) Uani 1 1 d .
H29A H 1.1712 0.6800 0.2732 0.032 Uiso 1 1 calc R
H29B H 1.1514 0.6515 0.3441 0.032 Uiso 1 1 calc R
C30 C 0.9744(5) 0.6608(4) 0.1296(3) 0.0255(13) Uani 1 1 d .
H30A H 1.0430 0.6828 0.1262 0.031 Uiso 1 1 calc R
H30B H 0.9290 0.6585 0.0835 0.031 Uiso 1 1 calc R
C31 C 1.0339(4) 0.7169(4) 0.3506(3) 0.0244(13) Uani 1 1 d .
C32 C 1.0660(4) 0.7728(4) 0.2508(3) 0.0249(13) Uani 1 1 d .
C33 C 1.0285(4) 0.8295(4) 0.2885(3) 0.0254(13) Uani 1 1 d .
C34 C 0.9096(4) 0.7538(4) 0.1730(3) 0.0224(12) Uani 1 1 d .
C35 C 0.9817(4) 0.8131(5) 0.4033(3) 0.0299(14) Uani 1 1 d .
H35A H 1.0211 0.8795 0.4162 0.036 Uiso 1 1 calc R
H35B H 1.0039 0.7896 0.4446 0.036 Uiso 1 1 calc R
C36 C 0.8747(5) 0.8579(4) 0.2366(4) 0.0257(13) Uani 1 1 d .
H36A H 0.9212 0.9214 0.2612 0.031 Uiso 1 1 calc R
H36B H 0.8370 0.8577 0.1883 0.031 Uiso 1 1 calc R
C37 C 0.8831(5) 0.9349(4) 0.3809(5) 0.0416(18) Uani 1 1 d .
H37A H 0.8964 0.9449 0.4318 0.062 Uiso 1 1 calc R
H37B H 0.8430 0.9628 0.3590 0.062 Uiso 1 1 calc R
H37C H 0.9476 0.9618 0.3718 0.062 Uiso 1 1 calc R
C38 C 0.6733(6) 0.8444(5) 0.3769(5) 0.0413(18) Uani 1 1 d .
H38A H 0.6679 0.8794 0.3405 0.062 Uiso 1 1 calc R
H38B H 0.7195 0.8853 0.4222 0.062 Uiso 1 1 calc R
H38C H 0.6061 0.8069 0.3804 0.062 Uiso 1 1 calc R
C39 C 0.2807(5) 0.1820(4) 0.3133(4) 0.0337(15) Uani 1 1 d .
H39A H 0.2288 0.1419 0.2691 0.051 Uiso 1 1 calc R
H39B H 0.2588 0.2215 0.3312 0.051 Uiso 1 1 calc R
H39C H 0.2907 0.1461 0.3481 0.051 Uiso 1 1 calc R
C40 C 0.3863(6) 0.0873(5) 0.2849(4) 0.0398(17) Uani 1 1 d .
H40A H 0.3155 0.0531 0.2537 0.060 Uiso 1 1 calc R
H40B H 0.3891 0.0851 0.3339 0.060 Uiso 1 1 calc R
H40C H 0.4254 0.0611 0.2729 0.060 Uiso 1 1 calc R
C41 C 0.5933(6) 0.0799(5) 0.2081(4) 0.0433(18) Uani 1 1 d .
H41A H 0.6501 0.0764 0.2405 0.065 Uiso 1 1 calc R
H41B H 0.5735 0.0450 0.1613 0.065 Uiso 1 1 calc R
H41C H 0.5355 0.0555 0.2253 0.065 Uiso 1 1 calc R
C42 C 0.7394(6) 0.1624(5) 0.1332(4) 0.0410(17) Uani 1 1 d .
H42A H 0.6805 0.1272 0.0906 0.061 Uiso 1 1 calc R
H42B H 0.7522 0.1217 0.1618 0.061 Uiso 1 1 calc R
H42C H 0.7991 0.1989 0.1201 0.061 Uiso 1 1 calc R
C43 C 1.1665(5) 0.8285(5) 0.2355(4) 0.0368(16) Uani 1 1 d .
H43A H 1.1575 0.8671 0.2030 0.055 Uiso 1 1 calc R
H43B H 1.1841 0.7876 0.2142 0.055 Uiso 1 1 calc R
H43C H 1.2212 0.8659 0.2796 0.055 Uiso 1 1 calc R
C44 C 1.1048(5) 0.9295(5) 0.3150(4) 0.0411(17) Uani 1 1 d .
H44A H 1.1648 0.9373 0.3525 0.062 Uiso 1 1 calc R
H44B H 1.0736 0.9599 0.3336 0.062 Uiso 1 1 calc R
H44C H 1.1250 0.9557 0.2761 0.062 Uiso 1 1 calc R
N1 N 0.8726(4) 0.7846(3) 0.3871(3) 0.0249(11) Uani 1 1 d .
N2 N 0.7266(3) 0.7289(3) 0.4096(3) 0.0204(10) Uani 1 1 d .
N3 N 0.8020(4) 0.8153(3) 0.2733(3) 0.0241(11) Uani 1 1 d .
N4 N 0.6524(4) 0.7269(3) 0.2858(3) 0.0221(10) Uani 1 1 d .
N5 N 0.5746(3) 0.6007(3) 0.4168(3) 0.0207(10) Uani 1 1 d .
N6 N 0.4823(4) 0.4515(3) 0.3992(3) 0.0197(10) Uani 1 1 d .
N7 N 0.5090(3) 0.5858(3) 0.2880(3) 0.0193(10) Uani 1 1 d .
N8 N 0.4021(3) 0.4393(3) 0.2736(2) 0.0175(9) Uani 1 1 d .
N9 N 0.4619(4) 0.3033(3) 0.3644(2) 0.0199(10) Uani 1 1 d .
N10 N 0.5393(4) 0.2411(4) 0.3218(3) 0.0242(11) Uani 1 1 d .
N11 N 0.3662(3) 0.2840(3) 0.2401(3) 0.0204(10) Uani 1 1 d .
N12 N 0.4175(4) 0.1938(3) 0.2016(3) 0.0218(10) Uani 1 1 d .
N13 N 0.6669(4) 0.2358(4) 0.2746(3) 0.0244(11) Uani 1 1 d .
N14 N 0.8025(4) 0.2785(3) 0.2415(3) 0.0241(11) Uani 1 1 d .
N15 N 0.5466(4) 0.1897(4) 0.1550(3) 0.0255(11) Uani 1 1 d .
N16 N 0.6867(3) 0.2811(3) 0.1318(2) 0.0211(10) Uani 1 1 d .
N17 N 0.9517(4) 0.4130(4) 0.2356(3) 0.0234(11) Uani 1 1 d .
N18 N 1.0424(3) 0.5625(4) 0.2560(2) 0.0243(11) Uani 1 1 d .
N19 N 0.8319(3) 0.4218(3) 0.1307(2) 0.0213(10) Uani 1 1 d .
N20 N 0.9378(3) 0.5697(4) 0.1433(3) 0.0230(11) Uani 1 1 d .
N21 N 1.0742(4) 0.7140(4) 0.2984(3) 0.0241(11) Uani 1 1 d .
N22 N 1.0049(4) 0.7823(4) 0.3449(3) 0.0277(12) Uani 1 1 d .
N23 N 0.9793(4) 0.7241(3) 0.1830(3) 0.0224(10) Uani 1 1 d .
N24 N 0.9361(4) 0.8144(3) 0.2318(3) 0.0233(11) Uani 1 1 d .
O1 O 0.8435(3) 0.6858(3) 0.4652(2) 0.0262(9) Uani 1 1 d .
O2 O 0.6322(3) 0.5259(3) 0.4956(2) 0.0258(9) Uani 1 1 d .
O3 O 0.6352(3) 0.3598(3) 0.4204(2) 0.0265(9) Uani 1 1 d .
O4 O 0.8246(3) 0.3393(3) 0.3538(2) 0.0370(12) Uani 1 1 d .
O5 O 1.0474(3) 0.4904(3) 0.3515(2) 0.0283(10) Uani 1 1 d .
O6 O 1.0251(3) 0.6687(3) 0.3949(2) 0.0290(10) Uani 1 1 d .
O7 O 0.6643(3) 0.7218(3) 0.1741(2) 0.0298(10) Uani 1 1 d .
O8 O 0.4444(3) 0.4927(3) 0.1775(2) 0.0253(9) Uani 1 1 d .
O9 O 0.3602(3) 0.2692(3) 0.1241(2) 0.0226(9) Uani 1 1 d .
O10 O 0.5364(3) 0.2796(3) 0.0723(2) 0.0301(10) Uani 1 1 d .
O11 O 0.7669(3) 0.5120(3) 0.0807(2) 0.0306(10) Uani 1 1 d .
O12 O 0.8358(3) 0.7296(3) 0.1191(2) 0.0282(9) Uani 1 1 d .
O13 O 0.9476(10) 0.3792(11) 0.1214(7) 0.070(4) Uani 0.50 1 d P
O14 O 1.0843(7) 0.5655(7) 0.1518(5) 0.037(2) Uani 0.50 1 d P
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'
Ba Ba -0.3244 2.2819 '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
Ba2 Cl5 Ba2 91.37(7) . 2_665
Ba2 O5W Ba2 90.89(14) 2_665 .
O2 Ba1 O2W 134.10(14) . .
O2 Ba1 O6W 77.26(14) . .
O2W Ba1 O6W 133.03(16) . .
O2 Ba1 O7W 135.70(18) . 2_766
O2W Ba1 O7W 88.88(18) . 2_766
O6W Ba1 O7W 78.51(18) . 2_766
O2 Ba1 O3W 106.90(14) . .
O2W Ba1 O3W 70.11(14) . .
O6W Ba1 O3W 143.61(17) . .
O7W Ba1 O3W 73.98(16) 2_766 .
O2 Ba1 O3 69.59(12) . .
O2W Ba1 O3 139.93(13) . .
O6W Ba1 O3 76.40(16) . .
O7W Ba1 O3 68.98(16) 2_766 .
O3W Ba1 O3 71.79(13) . .
O2 Ba1 O5 135.73(12) . 2_766
O2W Ba1 O5 64.79(13) . 2_766
O6W Ba1 O5 69.02(15) . 2_766
O7W Ba1 O5 64.20(14) 2_766 2_766
O3W Ba1 O5 117.30(13) . 2_766
O3 Ba1 O5 125.76(13) . 2_766
O2 Ba1 O1 73.29(12) . .
O2W Ba1 O1 63.66(13) . .
O6W Ba1 O1 144.31(14) . .
O7W Ba1 O1 137.13(15) 2_766 .
O3W Ba1 O1 66.15(13) . .
O3 Ba1 O1 110.68(12) . .
O5 Ba1 O1 121.93(12) 2_766 .
O2 Ba1 Cl1 72.32(9) . .
O2W Ba1 Cl1 79.54(11) . .
O6W Ba1 Cl1 80.64(14) . .
O7W Ba1 Cl1 138.17(12) 2_766 .
O3W Ba1 Cl1 135.58(11) . .
O3 Ba1 Cl1 138.84(8) . .
O5 Ba1 Cl1 74.57(9) 2_766 .
O1 Ba1 Cl1 71.61(8) . .
O9 Ba2 Cl5 120.22(11) . .
O9 Ba2 O8 76.92(12) . .
Cl5 Ba2 O8 117.98(10) . .
O9 Ba2 O4W 68.02(13) . 2_665
Cl5 Ba2 O4W 62.19(12) . 2_665
O8 Ba2 O4W 75.80(13) . 2_665
O9 Ba2 O8W 75.78(19) . .
Cl5 Ba2 O8W 162.99(19) . .
O8 Ba2 O8W 69.00(17) . .
O4W Ba2 O8W 134.01(19) 2_665 .
O9 Ba2 O1W 71.04(13) . .
Cl5 Ba2 O1W 64.11(11) . .
O8 Ba2 O1W 141.15(13) . .
O4W Ba2 O1W 72.26(15) 2_665 .
O8W Ba2 O1W 121.44(17) . .
O9 Ba2 O10 68.93(12) . .
Cl5 Ba2 O10 116.89(10) . .
O8 Ba2 O10 124.44(12) . .
O4W Ba2 O10 124.96(14) 2_665 .
O8W Ba2 O10 61.08(16) . .
O1W Ba2 O10 62.42(13) . .
O9 Ba2 O5W 138.92(14) . 2_665
Cl5 Ba2 O5W 65.57(12) . 2_665
O8 Ba2 O5W 140.01(15) . 2_665
O4W Ba2 O5W 127.07(15) 2_665 2_665
O8W Ba2 O5W 98.9(2) . 2_665
O1W Ba2 O5W 78.25(16) . 2_665
O10 Ba2 O5W 72.97(14) . 2_665
O9 Ba2 O5W 130.17(12) . .
Cl5 Ba2 O5W 58.90(13) . .
O8 Ba2 O5W 65.90(13) . .
O4W Ba2 O5W 71.48(15) 2_665 .
O8W Ba2 O5W 116.72(18) . .
O1W Ba2 O5W 121.65(15) . .
O10 Ba2 O5W 160.76(13) . .
O5W Ba2 O5W 89.11(14) 2_665 .
O9 Ba2 Cl5 150.72(10) . 2_665
Cl5 Ba2 Cl5 88.63(7) . 2_665
O8 Ba2 Cl5 85.38(10) . 2_665
O4W Ba2 Cl5 129.92(11) 2_665 2_665
O8W Ba2 Cl5 76.17(17) . 2_665
O1W Ba2 Cl5 132.50(11) . 2_665
O10 Ba2 Cl5 104.07(10) . 2_665
O5W Ba2 Cl5 54.65(13) 2_665 2_665
O5W Ba2 Cl5 58.49(11) . 2_665
O9 Ba2 Ba2 168.57(9) . 2_665
Cl5 Ba2 Ba2 49.17(7) . 2_665
O8 Ba2 Ba2 103.72(9) . 2_665
O4W Ba2 Ba2 100.90(10) 2_665 2_665
O8W Ba2 Ba2 115.27(17) . 2_665
O1W Ba2 Ba2 103.52(9) . 2_665
O10 Ba2 Ba2 118.13(9) . 2_665
O5W Ba2 Ba2 45.50(11) 2_665 2_665
O5W Ba2 Ba2 43.61(9) . 2_665
Cl5 Ba2 Ba2 39.46(5) 2_665 2_665
Cl2 Cd1 Cl3 115.03(10) . .
Cl2 Cd1 Cl4 111.13(10) . .
Cl3 Cd1 Cl4 105.00(15) . .
Cl2 Cd1 Cl1 109.94(6) . .
Cl3 Cd1 Cl1 114.11(7) . .
Cl4 Cd1 Cl1 100.54(10) . .
Cd1 Cl1 Ba1 113.85(5) . .
O1 C1 N2 124.5(5) . .
O1 C1 N1 127.6(5) . .
N2 C1 N1 107.9(5) . .
N3 C2 N1 112.4(5) . .
N3 C2 C37 111.8(5) . .
N1 C2 C37 113.1(6) . .
N3 C2 C3 102.8(5) . .
N1 C2 C3 101.6(5) . .
C37 C2 C3 114.3(5) . .
N2 C3 N4 111.1(5) . .
N2 C3 C38 113.2(5) . .
N4 C3 C38 111.0(5) . .
N2 C3 C2 103.1(4) . .
N4 C3 C2 101.7(4) . .
C38 C3 C2 116.0(5) . .
O7 C4 N4 125.8(5) . .
O7 C4 N3 125.8(5) . .
N4 C4 N3 108.4(5) . .
N2 C5 N5 113.7(5) . .
N2 C5 H5A 108.8 . .
N5 C5 H5A 108.8 . .
N2 C5 H5B 108.8 . .
N5 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
N4 C6 N7 112.0(5) . .
N4 C6 H6A 109.2 . .
N7 C6 H6A 109.2 . .
N4 C6 H6B 109.2 . .
N7 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
O2 C7 N5 126.1(6) . .
O2 C7 N6 125.4(6) . .
N5 C7 N6 108.5(6) . .
N5 C8 N7 114.8(4) . .
N5 C8 C9 103.0(4) . .
N7 C8 C9 102.5(4) . .
N5 C8 H8 111.9 . .
N7 C8 H8 111.9 . .
C9 C8 H8 111.9 . .
N6 C9 N8 114.0(4) . .
N6 C9 C8 102.5(4) . .
N8 C9 C8 102.8(4) . .
N6 C9 H9 112.3 . .
N8 C9 H9 112.3 . .
C8 C9 H9 112.3 . .
O8 C10 N8 126.1(5) . .
O8 C10 N7 126.0(5) . .
N8 C10 N7 107.8(5) . .
N6 C11 N9 114.0(4) . .
N6 C11 H11A 108.7 . .
N9 C11 H11A 108.7 . .
N6 C11 H11B 108.7 . .
N9 C11 H11B 108.7 . .
H11A C11 H11B 107.6 . .
N11 C12 N8 114.5(4) . .
N11 C12 H12A 108.6 . .
N8 C12 H12A 108.6 . .
N11 C12 H12B 108.6 . .
N8 C12 H12B 108.6 . .
H12A C12 H12B 107.6 . .
O3 C13 N9 125.4(5) . .
O3 C13 N10 126.5(5) . .
N9 C13 N10 108.1(5) . .
N9 C14 N11 112.7(4) . .
N9 C14 C39 111.9(5) . .
N11 C14 C39 111.0(5) . .
N9 C14 C15 103.1(4) . .
N11 C14 C15 101.8(4) . .
C39 C14 C15 115.8(5) . .
N10 C15 N12 111.9(4) . .
N10 C15 C40 112.1(5) . .
N12 C15 C40 112.6(5) . .
N10 C15 C14 101.7(4) . .
N12 C15 C14 102.7(4) . .
C40 C15 C14 115.1(5) . .
O9 C16 N12 125.9(5) . .
O9 C16 N11 124.9(6) . .
N12 C16 N11 109.2(5) . .
N10 C17 N13 114.4(5) . .
N10 C17 H17A 108.7 . .
N13 C17 H17A 108.7 . .
N10 C17 H17B 108.7 . .
N13 C17 H17B 108.7 . .
H17A C17 H17B 107.6 . .
N12 C18 N15 114.8(5) . .
N12 C18 H18A 108.6 . .
N15 C18 H18A 108.6 . .
N12 C18 H18B 108.6 . .
N15 C18 H18B 108.6 . .
H18A C18 H18B 107.5 . .
O4 C19 N14 125.9(6) . .
O4 C19 N13 126.1(6) . .
N14 C19 N13 108.0(5) . .
N15 C20 N13 112.6(5) . .
N15 C20 C41 113.4(6) . .
N13 C20 C41 111.6(5) . .
N15 C20 C21 103.0(5) . .
N13 C20 C21 101.0(5) . .
C41 C20 C21 114.4(5) . .
N14 C21 N16 113.0(5) . .
N14 C21 C42 112.1(5) . .
N16 C21 C42 110.8(5) . .
N14 C21 C20 102.4(5) . .
N16 C21 C20 101.1(4) . .
C42 C21 C20 116.8(5) . .
O10 C22 N16 125.5(6) . .
O10 C22 N15 126.9(5) . .
N16 C22 N15 107.7(5) . .
N17 C23 N14 114.5(5) . .
N17 C23 H23A 108.6 . .
N14 C23 H23A 108.6 . .
N17 C23 H23B 108.6 . .
N14 C23 H23B 108.6 . .
H23A C23 H23B 107.6 . .
N19 C24 N16 114.3(5) . .
N19 C24 H24A 108.7 . .
N16 C24 H24A 108.7 . .
N19 C24 H24B 108.7 . .
N16 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
O5 C25 N17 125.9(6) . .
O5 C25 N18 126.6(6) . .
N17 C25 N18 107.4(5) . .
O13 C26 N17 111.5(7) . .
O13 C26 N19 107.3(7) . .
N17 C26 N19 114.9(4) . .
O13 C26 C27 117.2(7) . .
N17 C26 C27 102.8(5) . .
N19 C26 C27 103.1(4) . .
O14 C27 N18 112.0(5) . .
O14 C27 N20 106.2(6) . .
N18 C27 N20 113.3(4) . .
O14 C27 C26 117.6(6) . .
N18 C27 C26 103.6(5) . .
N20 C27 C26 103.9(4) . .
O11 C28 N20 124.8(6) . .
O11 C28 N19 125.5(6) . .
N20 C28 N19 109.7(5) . .
N18 C29 N21 113.0(5) . .
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 . .
N23 C30 N20 113.7(5) . .
N23 C30 H30A 108.8 . .
N20 C30 H30A 108.8 . .
N23 C30 H30B 108.8 . .
N20 C30 H30B 108.8 . .
H30A C30 H30B 107.7 . .
O6 C31 N21 125.5(6) . .
O6 C31 N22 126.0(5) . .
N21 C31 N22 108.5(5) . .
N21 C32 N23 113.1(5) . .
N21 C32 C43 112.2(5) . .
N23 C32 C43 109.9(5) . .
N21 C32 C33 103.1(5) . .
N23 C32 C33 102.2(4) . .
C43 C32 C33 115.9(5) . .
N22 C33 N24 112.4(5) . .
N22 C33 C44 113.2(6) . .
N24 C33 C44 111.4(5) . .
N22 C33 C32 102.1(5) . .
N24 C33 C32 101.9(5) . .
C44 C33 C32 115.0(5) . .
O12 C34 N24 126.0(5) . .
O12 C34 N23 125.0(6) . .
N24 C34 N23 109.0(5) . .
N22 C35 N1 113.8(5) . .
N22 C35 H35A 108.8 . .
N1 C35 H35A 108.8 . .
N22 C35 H35B 108.8 . .
N1 C35 H35B 108.8 . .
H35A C35 H35B 107.7 . .
N3 C36 N24 114.6(5) . .
N3 C36 H36A 108.6 . .
N24 C36 H36A 108.6 . .
N3 C36 H36B 108.6 . .
N24 C36 H36B 108.6 . .
H36A C36 H36B 107.6 . .
C2 C37 H37A 109.5 . .
C2 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C2 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C3 C38 H38A 109.5 . .
C3 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C3 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C14 C39 H39A 109.5 . .
C14 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C14 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C15 C40 H40A 109.5 . .
C15 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C15 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C20 C41 H41A 109.5 . .
C20 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C20 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C21 C42 H42A 109.5 . .
C21 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C21 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C32 C43 H43A 109.5 . .
C32 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C32 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C33 C44 H44A 109.5 . .
C33 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C33 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C1 N1 C2 113.2(4) . .
C1 N1 C35 120.4(5) . .
C2 N1 C35 123.2(5) . .
C1 N2 C5 121.8(5) . .
C1 N2 C3 112.5(4) . .
C5 N2 C3 124.9(5) . .
C4 N3 C36 122.0(5) . .
C4 N3 C2 112.3(5) . .
C36 N3 C2 125.6(5) . .
C4 N4 C6 120.6(5) . .
C4 N4 C3 112.7(5) . .
C6 N4 C3 123.9(5) . .
C7 N5 C8 112.8(5) . .
C7 N5 C5 121.8(5) . .
C8 N5 C5 125.3(5) . .
C7 N6 C11 122.6(5) . .
C7 N6 C9 112.6(5) . .
C11 N6 C9 124.1(5) . .
C10 N7 C8 112.3(4) . .
C10 N7 C6 119.5(5) . .
C8 N7 C6 120.9(5) . .
C10 N8 C9 113.8(5) . .
C10 N8 C12 122.3(5) . .
C9 N8 C12 123.0(4) . .
C13 N9 C11 121.2(5) . .
C13 N9 C14 112.5(5) . .
C11 N9 C14 126.2(5) . .
C13 N10 C17 118.9(5) . .
C13 N10 C15 113.0(4) . .
C17 N10 C15 125.5(5) . .
C16 N11 C12 122.0(5) . .
C16 N11 C14 112.5(5) . .
C12 N11 C14 125.0(5) . .
C16 N12 C18 121.2(5) . .
C16 N12 C15 112.3(5) . .
C18 N12 C15 126.5(5) . .
C19 N13 C17 117.7(5) . .
C19 N13 C20 112.5(5) . .
C17 N13 C20 125.2(5) . .
C19 N14 C21 112.4(5) . .
C19 N14 C23 121.8(5) . .
C21 N14 C23 125.7(5) . .
C22 N15 C20 112.6(5) . .
C22 N15 C18 121.3(5) . .
C20 N15 C18 125.9(5) . .
C22 N16 C24 120.8(5) . .
C22 N16 C21 112.0(5) . .
C24 N16 C21 124.1(5) . .
C25 N17 C23 123.2(5) . .
C25 N17 C26 113.4(5) . .
C23 N17 C26 123.2(5) . .
C25 N18 C27 111.8(5) . .
C25 N18 C29 122.2(5) . .
C27 N18 C29 124.3(5) . .
C28 N19 C24 120.5(5) . .
C28 N19 C26 111.1(5) . .
C24 N19 C26 122.6(5) . .
C28 N20 C30 124.1(5) . .
C28 N20 C27 111.4(5) . .
C30 N20 C27 123.7(5) . .
C31 N21 C32 112.6(5) . .
C31 N21 C29 119.9(5) . .
C32 N21 C29 127.5(5) . .
C31 N22 C33 112.6(5) . .
C31 N22 C35 119.0(5) . .
C33 N22 C35 126.1(5) . .
C34 N23 C30 122.9(5) . .
C34 N23 C32 112.3(5) . .
C30 N23 C32 124.4(5) . .
C34 N24 C36 121.3(5) . .
C34 N24 C33 113.8(5) . .
C36 N24 C33 124.9(5) . .
C1 O1 Ba1 152.4(4) . .
C7 O2 Ba1 135.1(3) . .
C13 O3 Ba1 165.0(4) . .
C25 O5 Ba1 151.3(4) . 2_766
C10 O8 Ba2 150.8(4) . .
C16 O9 Ba2 136.2(4) . .
C22 O10 Ba2 142.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl5 Ba2 2.673(3) .
Cl5 Ba2 3.183(3) 2_665
O1W Ba2 2.827(5) .
O2W Ba1 2.671(5) .
O3W Ba1 2.819(5) .
O4W Ba2 2.814(4) 2_665
O5W Ba2 2.901(5) 2_665
O5W Ba2 3.000(5) .
O6W Ba1 2.697(6) .
O7W Ba1 2.701(6) 2_766
O8W Ba2 2.827(6) .
Ba1 O2 2.667(4) .
Ba1 O7W 2.701(6) 2_766
Ba1 O3 2.835(4) .
Ba1 O5 2.960(4) 2_766
Ba1 O1 3.030(4) .
Ba1 Cl1 3.1957(15) .
Ba2 O9 2.645(4) .
Ba2 O8 2.790(4) .
Ba2 O4W 2.814(4) 2_665
Ba2 O10 2.863(4) .
Ba2 O5W 2.901(5) 2_665
Ba2 Cl5 3.183(3) 2_665
Ba2 Ba2 4.2051(8) 2_665
Cd1 Cl2 2.438(2) .
Cd1 Cl3 2.455(2) .
Cd1 Cl4 2.458(3) .
Cd1 Cl1 2.4818(16) .
C1 O1 1.218(7) .
C1 N2 1.369(7) .
C1 N1 1.370(7) .
C2 N3 1.461(8) .
C2 N1 1.465(8) .
C2 C37 1.510(9) .
C2 C3 1.569(7) .
C3 N2 1.463(8) .
C3 N4 1.466(8) .
C3 C38 1.525(8) .
C4 O7 1.213(8) .
C4 N4 1.362(7) .
C4 N3 1.367(8) .
C5 N2 1.443(7) .
C5 N5 1.446(7) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.452(7) .
C6 N7 1.474(7) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.234(8) .
C7 N5 1.358(8) .
C7 N6 1.364(8) .
C8 N5 1.438(7) .
C8 N7 1.465(7) .
C8 C9 1.568(8) .
C8 H8 0.9900 .
C9 N6 1.442(7) .
C9 N8 1.451(7) .
C9 H9 0.9900 .
C10 O8 1.215(7) .
C10 N8 1.359(7) .
C10 N7 1.379(8) .
C11 N6 1.433(7) .
C11 N9 1.448(7) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N11 1.443(7) .
C12 N8 1.453(7) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.229(7) .
C13 N9 1.365(7) .
C13 N10 1.370(7) .
C14 N9 1.455(7) .
C14 N11 1.471(7) .
C14 C39 1.532(8) .
C14 C15 1.566(8) .
C15 N10 1.468(7) .
C15 N12 1.469(7) .
C15 C40 1.526(9) .
C16 O9 1.227(7) .
C16 N12 1.354(8) .
C16 N11 1.356(7) .
C17 N10 1.458(7) .
C17 N13 1.461(8) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N12 1.452(7) .
C18 N15 1.467(7) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.209(7) .
C19 N14 1.357(8) .
C19 N13 1.361(8) .
C20 N15 1.441(7) .
C20 N13 1.467(7) .
C20 C41 1.514(9) .
C20 C21 1.560(9) .
C21 N14 1.448(7) .
C21 N16 1.481(8) .
C21 C42 1.539(8) .
C22 O10 1.218(7) .
C22 N16 1.368(7) .
C22 N15 1.377(8) .
C23 N17 1.440(8) .
C23 N14 1.458(8) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N19 1.439(8) .
C24 N16 1.450(8) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.222(7) .
C25 N17 1.367(8) .
C25 N18 1.372(8) .
C26 O13 1.343(15) .
C26 N17 1.440(7) .
C26 N19 1.471(6) .
C26 C27 1.538(9) .
C27 O14 1.376(11) .
C27 N18 1.450(7) .
C27 N20 1.464(7) .
C28 O11 1.228(7) .
C28 N20 1.359(8) .
C28 N19 1.370(8) .
C29 N18 1.454(8) .
C29 N21 1.463(7) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N23 1.434(7) .
C30 N20 1.448(8) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.226(7) .
C31 N21 1.367(7) .
C31 N22 1.370(8) .
C32 N21 1.432(8) .
C32 N23 1.484(8) .
C32 C43 1.542(8) .
C32 C33 1.582(8) .
C33 N22 1.448(8) .
C33 N24 1.468(8) .
C33 C44 1.511(9) .
C34 O12 1.221(7) .
C34 N24 1.352(8) .
C34 N23 1.362(7) .
C35 N22 1.450(8) .
C35 N1 1.466(7) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N3 1.451(7) .
C36 N24 1.464(7) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C37 H37C 0.9700 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C38 H38C 0.9700 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C39 H39C 0.9700 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C40 H40C 0.9700 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C41 H41C 0.9700 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C42 H42C 0.9700 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C43 H43C 0.9700 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C44 H44C 0.9700 .
O5 Ba1 2.960(4) 2_766
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 -0.019 -0.001 -0.010 1299 418 ' '
2 0.243 0.426 0.719 39 16 ' '
3 0.757 0.574 0.281 39 20 ' '
