#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:18:37 +0100 (Sat 04 de Mar de 2023) $
#$Revision: 281449 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/61/7246156.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_7246156
loop_
_publ_author_name
'Chen, Kai'
'Zhu, Zhao-Qiang'
'Zhang, Ming-Hui'
'Yang, Xiang'
'Li, Jie'
'Chen, Chen'
'Redshaw, Carl'
_publ_section_title
;
 4,4′-Biphenyldisulfonic acid induced coordination polymers of
 symmetrical tetramethyl cucurbit[6]uril with alkaline-earth metals for
 detection of antibiotics
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              961
_journal_page_last               970
_journal_paper_doi               10.1039/D2CE01470J
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C64 H60 Ba2 N24 O31 S4'
_chemical_formula_weight         2064.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-31 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                106.089(5)
_cell_angle_beta                 104.520(5)
_cell_angle_gamma                103.928(5)
_cell_formula_units_Z            2
_cell_length_a                   15.569(5)
_cell_length_b                   17.153(5)
_cell_length_c                   19.580(5)
_cell_measurement_reflns_used    7354
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.26
_cell_volume                     4585(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25967
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.310
_exptl_absorpt_coefficient_mu    1.033
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       lump
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1130
_refine_ls_number_reflns         16088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0539P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12276
_reflns_number_total             16088
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01470j2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7246155--7246157.cif.'
_cod_database_code               7246156
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.747
_shelx_estimated_absorpt_t_max   0.860
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.84221(2) 0.66766(2) 0.25277(2) 0.02845(7) Uani 1 1 d . . . . .
Ba2 Ba 0.75625(2) 0.87821(2) 0.18217(2) 0.03579(8) Uani 1 1 d . . . . .
O1 O 0.95858(18) 0.96568(17) 0.25840(16) 0.0384(7) Uani 1 1 d . . . . .
O2 O 0.79443(19) 1.02979(17) 0.29687(16) 0.0429(7) Uani 1 1 d . . . . .
O3 O 0.6876(3) 0.93301(19) 0.40375(17) 0.0621(10) Uani 1 1 d . . . . .
O4 O 1.2465(2) 1.21631(19) 0.53968(16) 0.0525(8) Uani 1 1 d . . . . .
O5 O 1.08273(18) 1.29880(17) 0.59255(14) 0.0385(7) Uani 1 1 d . . . . .
O6 O 0.98051(18) 1.20585(17) 0.68792(15) 0.0388(7) Uani 1 1 d . . . . .
O7 O 0.74719(19) 0.72630(17) 0.02943(15) 0.0406(7) Uani 1 1 d . . . . .
O8 O 0.58353(18) 0.78333(17) 0.07178(14) 0.0378(7) Uani 1 1 d . . . . .
O9 O 0.45994(19) 0.70340(17) 0.19060(16) 0.0440(7) Uani 1 1 d . . . . .
O10 O 0.18569(19) 0.41834(16) -0.09949(14) 0.0377(7) Uani 1 1 d . . . . .
O11 O 0.29441(18) 0.49567(16) -0.20423(15) 0.0348(6) Uani 1 1 d . . . . .
O12 O 0.48492(19) 0.43954(18) -0.24539(17) 0.0469(8) Uani 1 1 d . . . . .
O13 O 0.96205(18) 0.57330(16) 0.24876(16) 0.0379(7) Uani 1 1 d . . . . .
O14 O 1.0984(2) 0.5358(2) 0.2938(2) 0.0675(11) Uani 1 1 d . . . . .
O15 O 1.0118(3) 0.48542(19) 0.1598(2) 0.0745(12) Uani 1 1 d . . . . .
O16 O 1.4765(2) 1.16098(18) 0.2228(2) 0.0580(9) Uani 1 1 d . . . . .
O17 O 1.5894(2) 1.08816(19) 0.2146(2) 0.0624(10) Uani 1 1 d . . . . .
O18 O 1.4689(3) 1.0752(2) 0.1008(2) 0.0646(10) Uani 1 1 d . . . . .
O19 O 0.3086(4) 0.5255(4) 0.4825(2) 0.1164(18) Uani 1 1 d . . . . .
O20 O 0.4435(2) 0.5664(2) 0.5914(2) 0.0757(11) Uani 1 1 d . . . . .
O21 O 0.3206(3) 0.4325(2) 0.5522(3) 0.0945(15) Uani 1 1 d . . . . .
O22 O 0.1185(3) 0.9278(2) 0.9741(2) 0.0723(11) Uani 1 1 d . . . . .
O23 O -0.0379(3) 0.8402(3) 0.8864(3) 0.1038(16) Uani 1 1 d . . . . .
O24 O 0.0396(4) 0.7924(2) 0.9799(3) 0.0971(15) Uani 1 1 d . . . . .
O1W O 0.6800(3) 0.6911(2) 0.1634(2) 0.0722(11) Uani 1 1 d . . . . .
O2W O 0.8770(2) 0.77500(17) 0.16842(16) 0.0438(7) Uani 1 1 d . . . . .
O3W O 0.8306(2) 0.8407(2) 0.31957(19) 0.0637(10) Uani 1 1 d . . . . .
O4W O 0.8344(3) 0.9336(2) 0.0834(2) 0.0681(10) Uani 1 1 d . . . . .
O5W O 0.6597(3) 0.9773(2) 0.1268(2) 0.0664(10) Uani 1 1 d . . . . .
O6W O 0.6223(2) 0.8522(2) 0.24928(17) 0.0561(9) Uani 1 1 d . . . . .
O7W O 0.7036(2) 0.6670(2) 0.31583(16) 0.0546(9) Uani 1 1 d . . . . .
S1 S 1.04078(7) 0.55197(6) 0.23207(6) 0.0326(2) Uani 1 1 d . . . . .
S2 S 1.49494(8) 1.08749(7) 0.18103(7) 0.0444(3) Uani 1 1 d . . . . .
S3 S 0.34408(8) 0.51928(8) 0.55492(7) 0.0530(3) Uani 1 1 d . . . . .
S4 S 0.05067(10) 0.84175(8) 0.93205(7) 0.0541(3) Uani 1 1 d . . . . .
C1 C 1.0321(3) 1.0263(2) 0.2900(2) 0.0292(9) Uani 1 1 d . . . . .
C2 C 1.1948(3) 1.1048(2) 0.3464(2) 0.0309(9) Uani 1 1 d . . . . .
C3 C 1.2617(3) 1.1091(3) 0.3014(3) 0.0486(12) Uani 1 1 d . . . . .
H3A H 1.293365 1.067936 0.304836 0.073 Uiso 1 1 calc R U . . .
H3B H 1.307351 1.165845 0.321686 0.073 Uiso 1 1 calc R U . . .
H3C H 1.226675 1.096143 0.249415 0.073 Uiso 1 1 calc R U . . .
C4 C 1.1371(3) 1.1693(2) 0.3452(2) 0.0301(9) Uani 1 1 d . . . . .
C5 C 1.1653(3) 1.2331(3) 0.3078(3) 0.0484(12) Uani 1 1 d . . . . .
H5A H 1.152231 1.202724 0.255143 0.073 Uiso 1 1 calc R U . . .
H5B H 1.231387 1.265013 0.331649 0.073 Uiso 1 1 calc R U . . .
H5C H 1.130216 1.272104 0.312905 0.073 Uiso 1 1 calc R U . . .
C6 C 1.2176(3) 1.1886(2) 0.4711(2) 0.0340(9) Uani 1 1 d . . . . .
C7 C 0.9595(3) 1.1377(2) 0.2851(2) 0.0320(9) Uani 1 1 d . . . . .
H7A H 0.911837 1.092293 0.240446 0.038 Uiso 1 1 calc R U . . .
H7B H 0.977882 1.188206 0.271906 0.038 Uiso 1 1 calc R U . . .
C8 C 1.1274(3) 1.2847(2) 0.4577(2) 0.0327(9) Uani 1 1 d . . . . .
H8A H 1.172850 1.319040 0.507860 0.039 Uiso 1 1 calc R U . . .
H8B H 1.129345 1.320360 0.427031 0.039 Uiso 1 1 calc R U . . .
C9 C 0.8381(3) 1.1033(3) 0.3422(2) 0.0321(9) Uani 1 1 d . . . . .
C10 C 0.9484(3) 1.2406(2) 0.4020(2) 0.0299(9) Uani 1 1 d . . . . .
H10 H 0.951880 1.286213 0.380750 0.036 Uiso 1 1 calc R U . . .
C11 C 1.0203(3) 1.2726(2) 0.5306(2) 0.0278(8) Uani 1 1 d . . . . .
C12 C 0.8728(3) 1.2336(2) 0.4393(2) 0.0315(9) Uani 1 1 d . . . . .
H12 H 0.839204 1.274263 0.433876 0.038 Uiso 1 1 calc R U . . .
C13 C 0.7261(3) 1.1078(3) 0.4116(2) 0.0356(10) Uani 1 1 d . . . . .
H13A H 0.684378 1.059623 0.366179 0.043 Uiso 1 1 calc R U . . .
H13B H 0.694791 1.150246 0.420709 0.043 Uiso 1 1 calc R U . . .
C14 C 0.8885(3) 1.2675(2) 0.5780(2) 0.0311(9) Uani 1 1 d . . . . .
H14A H 0.839509 1.292216 0.565709 0.037 Uiso 1 1 calc R U . . .
H14B H 0.937755 1.309114 0.623972 0.037 Uiso 1 1 calc R U . . .
C15 C 0.7133(3) 0.9923(3) 0.4643(2) 0.0402(10) Uani 1 1 d . . . . .
C16 C 0.7557(3) 1.1309(2) 0.5513(2) 0.0305(9) Uani 1 1 d . . . . .
H16 H 0.708366 1.159524 0.552997 0.037 Uiso 1 1 calc R U . . .
C17 C 0.8995(3) 1.1667(2) 0.6454(2) 0.0296(9) Uani 1 1 d . . . . .
C18 C 0.7475(3) 1.0658(2) 0.5917(2) 0.0310(9) Uani 1 1 d . . . . .
H18 H 0.701774 1.069062 0.617949 0.037 Uiso 1 1 calc R U . . .
C19 C 0.6837(3) 0.9028(2) 0.5404(2) 0.0379(10) Uani 1 1 d . . . . .
H19A H 0.644656 0.860070 0.490926 0.046 Uiso 1 1 calc R U . . .
H19B H 0.644108 0.908002 0.571349 0.046 Uiso 1 1 calc R U . . .
C20 C 0.8650(3) 1.0614(2) 0.7066(2) 0.0343(9) Uani 1 1 d . . . . .
H20A H 0.814046 1.056146 0.726921 0.041 Uiso 1 1 calc R U . . .
H20B H 0.921213 1.104024 0.746317 0.041 Uiso 1 1 calc R U . . .
C21 C 0.7217(2) 0.6910(2) -0.0396(2) 0.0288(8) Uani 1 1 d . . . . .
C22 C 0.7081(2) 0.6012(2) -0.1598(2) 0.0265(8) Uani 1 1 d . . . . .
C23 C 0.7830(3) 0.6169(3) -0.1963(3) 0.0415(10) Uani 1 1 d . . . . .
H23A H 0.823605 0.584275 -0.186077 0.062 Uiso 1 1 calc R U . . .
H23B H 0.819452 0.677070 -0.175894 0.062 Uiso 1 1 calc R U . . .
H23C H 0.753322 0.599381 -0.249929 0.062 Uiso 1 1 calc R U . . .
C24 C 0.6385(2) 0.6552(2) -0.1685(2) 0.0249(8) Uani 1 1 d . . . . .
C25 C 0.6519(3) 0.7076(3) -0.2179(2) 0.0367(10) Uani 1 1 d . . . . .
H25A H 0.641734 0.670057 -0.267817 0.055 Uiso 1 1 calc R U . . .
H25B H 0.714765 0.748062 -0.196891 0.055 Uiso 1 1 calc R U . . .
H25C H 0.607645 0.738164 -0.220235 0.055 Uiso 1 1 calc R U . . .
C26 C 0.5516(3) 0.5068(2) -0.2163(2) 0.0296(9) Uani 1 1 d . . . . .
C27 C 0.6199(2) 0.7759(2) -0.0667(2) 0.0270(8) Uani 1 1 d . . . . .
H27A H 0.664171 0.819119 -0.019085 0.032 Uiso 1 1 calc R U . . .
H27B H 0.612560 0.803558 -0.103783 0.032 Uiso 1 1 calc R U . . .
C28 C 0.4567(2) 0.6004(2) -0.2250(2) 0.0285(8) Uani 1 1 d . . . . .
H28A H 0.412168 0.548056 -0.265207 0.034 Uiso 1 1 calc R U . . .
H28B H 0.464696 0.645766 -0.245731 0.034 Uiso 1 1 calc R U . . .
C29 C 0.5203(2) 0.7538(2) 0.0115(2) 0.0254(8) Uani 1 1 d . . . . .
C30 C 0.4413(2) 0.7120(2) -0.11791(19) 0.0235(8) Uani 1 1 d . . . . .
H30 H 0.436138 0.749179 -0.147722 0.028 Uiso 1 1 calc R U . . .
C31 C 0.3349(2) 0.5717(2) -0.16564(19) 0.0228(8) Uani 1 1 d . . . . .
C32 C 0.3688(2) 0.7079(2) -0.07648(19) 0.0221(8) Uani 1 1 d . . . . .
H32 H 0.337789 0.750936 -0.078918 0.027 Uiso 1 1 calc R U . . .
C33 C 0.3912(3) 0.7497(2) 0.0623(2) 0.0284(8) Uani 1 1 d . . . . .
H33A H 0.348020 0.780044 0.049742 0.034 Uiso 1 1 calc R U . . .
H33B H 0.443751 0.789293 0.107028 0.034 Uiso 1 1 calc R U . . .
C34 C 0.2175(2) 0.5887(2) -0.1027(2) 0.0257(8) Uani 1 1 d . . . . .
H34A H 0.175256 0.538659 -0.146436 0.031 Uiso 1 1 calc R U . . .
H34B H 0.187359 0.632274 -0.097014 0.031 Uiso 1 1 calc R U . . .
C35 C 0.3822(3) 0.6623(2) 0.1430(2) 0.0306(9) Uani 1 1 d . . . . .
C36 C 0.2475(2) 0.6234(2) 0.0382(2) 0.0252(8) Uani 1 1 d . . . . .
H36 H 0.204424 0.656732 0.037440 0.030 Uiso 1 1 calc R U . . .
C37 C 0.2081(2) 0.4811(2) -0.0421(2) 0.0274(8) Uani 1 1 d . . . . .
C38 C 0.2297(2) 0.5618(2) 0.08161(19) 0.0247(8) Uani 1 1 d . . . . .
H38 H 0.175536 0.563476 0.098205 0.030 Uiso 1 1 calc R U . . .
C39 C 0.3295(3) 0.5640(2) 0.2079(2) 0.0311(9) Uani 1 1 d . . . . .
H39A H 0.271266 0.552140 0.218808 0.037 Uiso 1 1 calc R U . . .
H39B H 0.377706 0.609223 0.252344 0.037 Uiso 1 1 calc R U . . .
C40 C 0.1778(2) 0.3994(2) 0.0392(2) 0.0309(9) Uani 1 1 d . . . . .
H40A H 0.140623 0.354483 -0.009581 0.037 Uiso 1 1 calc R U . . .
H40B H 0.136213 0.406462 0.068224 0.037 Uiso 1 1 calc R U . . .
C41 C 1.1136(3) 0.6445(2) 0.2254(2) 0.0281(8) Uani 1 1 d . . . . .
C42 C 1.0804(3) 0.6725(2) 0.1684(2) 0.0393(10) Uani 1 1 d . . . . .
H42 H 1.018437 0.645515 0.135741 0.047 Uiso 1 1 calc R U . . .
C43 C 1.1382(3) 0.7405(2) 0.1591(2) 0.0367(10) Uani 1 1 d . . . . .
H43 H 1.114827 0.758229 0.119599 0.044 Uiso 1 1 calc R U . . .
C44 C 1.2315(3) 0.7835(2) 0.2077(2) 0.0273(8) Uani 1 1 d . . . . .
C45 C 1.2615(3) 0.7545(2) 0.2661(2) 0.0318(9) Uani 1 1 d . . . . .
H45 H 1.322490 0.782300 0.300429 0.038 Uiso 1 1 calc R U . . .
C46 C 1.2042(3) 0.6861(2) 0.2746(2) 0.0310(9) Uani 1 1 d . . . . .
H46 H 1.226791 0.667883 0.313980 0.037 Uiso 1 1 calc R U . . .
C47 C 1.2960(3) 0.8562(2) 0.1987(2) 0.0289(8) Uani 1 1 d . . . . .
C48 C 1.2626(3) 0.8979(3) 0.1522(3) 0.0466(11) Uani 1 1 d . . . . .
H48 H 1.198561 0.879276 0.125108 0.056 Uiso 1 1 calc R U . . .
C49 C 1.3236(3) 0.9679(3) 0.1453(3) 0.0506(12) Uani 1 1 d . . . . .
H49 H 1.300223 0.994982 0.113529 0.061 Uiso 1 1 calc R U . . .
C50 C 1.4176(3) 0.9961(2) 0.1855(2) 0.0347(9) Uani 1 1 d . . . . .
C51 C 1.4522(3) 0.9547(3) 0.2305(3) 0.0450(11) Uani 1 1 d . . . . .
H51 H 1.516332 0.973106 0.257066 0.054 Uiso 1 1 calc R U . . .
C52 C 1.3911(3) 0.8851(3) 0.2367(3) 0.0426(11) Uani 1 1 d . . . . .
H52 H 1.415477 0.857273 0.267433 0.051 Uiso 1 1 calc R U . . .
C53 C 0.2874(3) 0.5718(3) 0.6115(2) 0.0384(10) Uani 1 1 d . . . . .
C54 C 0.3165(3) 0.6601(3) 0.6400(2) 0.0434(11) Uani 1 1 d . . . . .
H54 H 0.363558 0.691305 0.627104 0.052 Uiso 1 1 calc R U . . .
C55 C 0.2778(3) 0.7029(3) 0.6868(2) 0.0401(10) Uani 1 1 d . . . . .
H55 H 0.298620 0.762739 0.705258 0.048 Uiso 1 1 calc R U . . .
C56 C 0.2071(3) 0.6578(3) 0.7072(2) 0.0346(9) Uani 1 1 d . . . . .
C57 C 0.1777(3) 0.5684(3) 0.6775(2) 0.0410(10) Uani 1 1 d . . . . .
H57 H 0.130313 0.536795 0.689830 0.049 Uiso 1 1 calc R U . . .
C58 C 0.2170(3) 0.5259(3) 0.6306(3) 0.0468(11) Uani 1 1 d . . . . .
H58 H 0.196339 0.466080 0.611573 0.056 Uiso 1 1 calc R U . . .
C59 C 0.1687(3) 0.7036(2) 0.7625(2) 0.0320(9) Uani 1 1 d . . . . .
C60 C 0.2205(3) 0.7862(3) 0.8146(2) 0.0414(10) Uani 1 1 d . . . . .
H60 H 0.279809 0.813560 0.814547 0.050 Uiso 1 1 calc R U . . .
C61 C 0.1856(3) 0.8283(3) 0.8662(2) 0.0417(10) Uani 1 1 d . . . . .
H61 H 0.220936 0.883836 0.899998 0.050 Uiso 1 1 calc R U . . .
C62 C 0.0988(3) 0.7885(3) 0.8679(2) 0.0404(10) Uani 1 1 d . . . . .
C63 C 0.0463(3) 0.7065(3) 0.8170(2) 0.0424(11) Uani 1 1 d . . . . .
H63 H -0.012641 0.679403 0.817794 0.051 Uiso 1 1 calc R U . . .
C64 C 0.0808(3) 0.6646(3) 0.7649(2) 0.0388(10) Uani 1 1 d . . . . .
H64 H 0.044760 0.609291 0.730848 0.047 Uiso 1 1 calc R U . . .
N1 N 1.1193(2) 1.02119(18) 0.31442(17) 0.0291(7) Uani 1 1 d . . . . .
N2 N 1.2431(2) 1.12844(19) 0.42584(17) 0.0331(8) Uani 1 1 d . . . . .
N3 N 1.0399(2) 1.11112(19) 0.30520(17) 0.0287(7) Uani 1 1 d . . . . .
N4 N 1.1550(2) 1.21200(19) 0.42532(17) 0.0308(7) Uani 1 1 d . . . . .
N5 N 0.9184(2) 1.15754(19) 0.34368(17) 0.0301(7) Uani 1 1 d . . . . .
N6 N 1.0348(2) 1.2605(2) 0.46329(17) 0.0312(7) Uani 1 1 d . . . . .
N7 N 0.8114(2) 1.1452(2) 0.39927(17) 0.0341(8) Uani 1 1 d . . . . .
N8 N 0.9265(2) 1.2531(2) 0.51829(16) 0.0301(7) Uani 1 1 d . . . . .
N9 N 0.7415(2) 1.0782(2) 0.47458(17) 0.0353(8) Uani 1 1 d . . . . .
N10 N 0.8499(2) 1.19067(19) 0.59214(17) 0.0298(7) Uani 1 1 d . . . . .
N11 N 0.7176(2) 0.9838(2) 0.53195(18) 0.0354(8) Uani 1 1 d . . . . .
N12 N 0.8424(2) 1.0918(2) 0.64487(17) 0.0307(7) Uani 1 1 d . . . . .
N13 N 0.7502(2) 0.62884(19) -0.07794(16) 0.0281(7) Uani 1 1 d . . . . .
N14 N 0.6440(2) 0.51321(18) -0.19368(17) 0.0272(7) Uani 1 1 d . . . . .
N15 N 0.6597(2) 0.70894(18) -0.09044(16) 0.0264(7) Uani 1 1 d . . . . .
N16 N 0.5463(2) 0.58742(19) -0.20022(17) 0.0282(7) Uani 1 1 d . . . . .
N17 N 0.5301(2) 0.74601(18) -0.05728(16) 0.0257(7) Uani 1 1 d . . . . .
N18 N 0.4175(2) 0.62284(18) -0.16565(16) 0.0254(7) Uani 1 1 d . . . . .
N19 N 0.4258(2) 0.72430(18) 0.00047(16) 0.0258(7) Uani 1 1 d . . . . .
N20 N 0.3032(2) 0.62114(18) -0.11681(16) 0.0244(7) Uani 1 1 d . . . . .
N21 N 0.3434(2) 0.67767(19) 0.07984(16) 0.0287(7) Uani 1 1 d . . . . .
N22 N 0.2311(2) 0.56516(18) -0.03665(16) 0.0261(7) Uani 1 1 d . . . . .
N23 N 0.3168(2) 0.59488(19) 0.14540(16) 0.0284(7) Uani 1 1 d . . . . .
N24 N 0.2130(2) 0.47827(18) 0.02762(16) 0.0268(7) 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'
S S 0.1246 0.1234 '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'
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
_geom_angle_publ_flag
O7W Ba1 O13 131.62(10) . . ?
O7W Ba1 O6 124.91(8) . 2_776 ?
O13 Ba1 O6 77.00(8) . 2_776 ?
O7W Ba1 O5 70.13(9) . 2_776 ?
O13 Ba1 O5 81.12(8) . 2_776 ?
O6 Ba1 O5 70.87(8) 2_776 2_776 ?
O7W Ba1 O11 66.41(8) . 2_665 ?
O13 Ba1 O11 82.68(8) . 2_665 ?
O6 Ba1 O11 158.99(8) 2_776 2_665 ?
O5 Ba1 O11 100.97(8) 2_776 2_665 ?
O7W Ba1 O10 125.71(8) . 2_665 ?
O13 Ba1 O10 72.57(8) . 2_665 ?
O6 Ba1 O10 106.19(8) 2_776 2_665 ?
O5 Ba1 O10 153.38(8) 2_776 2_665 ?
O11 Ba1 O10 72.11(8) 2_665 2_665 ?
O7W Ba1 O2W 120.65(10) . . ?
O13 Ba1 O2W 107.68(8) . . ?
O6 Ba1 O2W 64.18(8) 2_776 . ?
O5 Ba1 O2W 130.12(8) 2_776 . ?
O11 Ba1 O2W 128.57(8) 2_665 . ?
O10 Ba1 O2W 64.29(8) 2_665 . ?
O7W Ba1 O1W 66.20(11) . . ?
O13 Ba1 O1W 144.01(9) . . ?
O6 Ba1 O1W 121.66(9) 2_776 . ?
O5 Ba1 O1W 132.35(10) 2_776 . ?
O11 Ba1 O1W 78.42(9) 2_665 . ?
O10 Ba1 O1W 72.58(10) 2_665 . ?
O2W Ba1 O1W 63.87(10) . . ?
O7W Ba1 O3W 66.29(10) . . ?
O13 Ba1 O3W 144.24(8) . . ?
O6 Ba1 O3W 68.82(9) 2_776 . ?
O5 Ba1 O3W 78.14(9) 2_776 . ?
O11 Ba1 O3W 129.69(9) 2_665 . ?
O10 Ba1 O3W 126.48(9) 2_665 . ?
O2W Ba1 O3W 66.63(9) . . ?
O1W Ba1 O3W 67.74(9) . . ?
O7W Ba1 Ba2 83.41(8) . . ?
O13 Ba1 Ba2 144.97(6) . . ?
O6 Ba1 Ba2 81.66(6) 2_776 . ?
O5 Ba1 Ba2 117.47(6) 2_776 . ?
O11 Ba1 Ba2 118.75(6) 2_665 . ?
O10 Ba1 Ba2 87.40(6) 2_665 . ?
O2W Ba1 Ba2 37.37(6) . . ?
O1W Ba1 Ba2 40.36(7) . . ?
O3W Ba1 Ba2 39.39(7) . . ?
O2 Ba2 O6W 72.75(9) . . ?
O2 Ba2 O8 125.32(8) . . ?
O6W Ba2 O8 70.92(9) . . ?
O2 Ba2 O5W 70.71(10) . . ?
O6W Ba2 O5W 83.87(11) . . ?
O8 Ba2 O5W 66.05(9) . . ?
O2 Ba2 O4W 102.41(10) . . ?
O6W Ba2 O4W 154.37(11) . . ?
O8 Ba2 O4W 93.68(10) . . ?
O5W Ba2 O4W 70.98(11) . . ?
O2 Ba2 O2W 126.78(8) . . ?
O6W Ba2 O2W 123.05(10) . . ?
O8 Ba2 O2W 107.17(8) . . ?
O5W Ba2 O2W 149.79(10) . . ?
O4W Ba2 O2W 80.49(9) . . ?
O2 Ba2 O1 68.49(8) . . ?
O6W Ba2 O1 126.85(9) . . ?
O8 Ba2 O1 162.03(8) . . ?
O5W Ba2 O1 114.56(9) . . ?
O4W Ba2 O1 70.66(10) . . ?
O2W Ba2 O1 62.59(8) . . ?
O2 Ba2 O3W 76.91(9) . . ?
O6W Ba2 O3W 69.78(10) . . ?
O8 Ba2 O3W 124.18(9) . . ?
O5W Ba2 O3W 143.10(10) . . ?
O4W Ba2 O3W 134.69(11) . . ?
O2W Ba2 O3W 66.13(9) . . ?
O1 Ba2 O3W 67.14(9) . . ?
O2 Ba2 O1W 133.36(10) . . ?
O6W Ba2 O1W 68.71(11) . . ?
O8 Ba2 O1W 63.71(9) . . ?
O5W Ba2 O1W 128.16(10) . . ?
O4W Ba2 O1W 123.59(11) . . ?
O2W Ba2 O1W 61.46(9) . . ?
O1 Ba2 O1W 117.13(8) . . ?
O3W Ba2 O1W 65.91(9) . . ?
O2 Ba2 O7 165.40(8) . . ?
O6W Ba2 O7 121.28(8) . . ?
O8 Ba2 O7 61.69(8) . . ?
O5W Ba2 O7 105.02(9) . . ?
O4W Ba2 O7 63.27(9) . . ?
O2W Ba2 O7 51.21(7) . . ?
O1 Ba2 O7 102.22(7) . . ?
O3W Ba2 O7 110.59(8) . . ?
O1W Ba2 O7 60.51(9) . . ?
O2 Ba2 Ba1 116.13(7) . . ?
O6W Ba2 Ba1 86.62(8) . . ?
O8 Ba2 Ba1 101.02(6) . . ?
O5W Ba2 Ba1 165.94(8) . . ?
O4W Ba2 Ba1 117.07(7) . . ?
O2W Ba2 Ba1 36.66(6) . . ?
O1 Ba2 Ba1 79.47(6) . . ?
O3W Ba2 Ba1 39.48(6) . . ?
O1W Ba2 Ba1 37.99(6) . . ?
O7 Ba2 Ba1 71.35(5) . . ?
C1 O1 Ba2 157.1(3) . . ?
C9 O2 Ba2 158.7(3) . . ?
C11 O5 Ba1 156.1(3) . 2_776 ?
C17 O6 Ba1 157.2(3) . 2_776 ?
C21 O7 Ba2 151.2(2) . . ?
C29 O8 Ba2 160.6(3) . . ?
C37 O10 Ba1 155.4(3) . 2_665 ?
C31 O11 Ba1 156.0(2) . 2_665 ?
S1 O13 Ba1 153.75(17) . . ?
Ba1 O1W Ba2 101.65(11) . . ?
Ba1 O2W Ba2 105.97(10) . . ?
Ba2 O3W Ba1 101.13(10) . . ?
O15 S1 O13 112.0(2) . . ?
O15 S1 O14 114.3(2) . . ?
O13 S1 O14 111.4(2) . . ?
O15 S1 C41 105.67(19) . . ?
O13 S1 C41 106.96(16) . . ?
O14 S1 C41 105.85(18) . . ?
O16 S2 O17 112.7(2) . . ?
O16 S2 O18 111.3(2) . . ?
O17 S2 O18 114.2(2) . . ?
O16 S2 C50 106.53(19) . . ?
O17 S2 C50 106.32(19) . . ?
O18 S2 C50 105.2(2) . . ?
O19 S3 O21 112.7(3) . . ?
O19 S3 O20 111.8(3) . . ?
O21 S3 O20 112.6(3) . . ?
O19 S3 C53 105.6(2) . . ?
O21 S3 C53 107.4(2) . . ?
O20 S3 C53 106.1(2) . . ?
O23 S4 O24 112.1(3) . . ?
O23 S4 O22 113.9(3) . . ?
O24 S4 O22 112.1(3) . . ?
O23 S4 C62 105.7(2) . . ?
O24 S4 C62 106.0(2) . . ?
O22 S4 C62 106.3(2) . . ?
O1 C1 N1 126.0(4) . . ?
O1 C1 N3 125.3(4) . . ?
N1 C1 N3 108.7(3) . . ?
N2 C2 N1 112.3(3) . . ?
N2 C2 C3 112.6(3) . . ?
N1 C2 C3 111.8(3) . . ?
N2 C2 C4 102.5(3) . . ?
N1 C2 C4 101.9(3) . . ?
C3 C2 C4 114.8(3) . . ?
N4 C4 N3 112.1(3) . . ?
N4 C4 C5 111.9(3) . . ?
N3 C4 C5 112.1(3) . . ?
N4 C4 C2 102.2(3) . . ?
N3 C4 C2 102.6(3) . . ?
C5 C4 C2 115.2(3) . . ?
O4 C6 N4 126.5(4) . . ?
O4 C6 N2 125.7(4) . . ?
N4 C6 N2 107.8(3) . . ?
N3 C7 N5 114.6(3) . . ?
N6 C8 N4 113.6(3) . . ?
O2 C9 N5 126.8(4) . . ?
O2 C9 N7 124.8(4) . . ?
N5 C9 N7 108.3(3) . . ?
N5 C10 N6 115.0(3) . . ?
N5 C10 C12 104.0(3) . . ?
N6 C10 C12 103.9(3) . . ?
O5 C11 N8 125.9(4) . . ?
O5 C11 N6 125.1(4) . . ?
N8 C11 N6 109.0(3) . . ?
N7 C12 N8 114.6(3) . . ?
N7 C12 C10 103.1(3) . . ?
N8 C12 C10 103.2(3) . . ?
N7 C13 N9 113.4(3) . . ?
N8 C14 N10 113.7(3) . . ?
O3 C15 N11 125.7(4) . . ?
O3 C15 N9 125.3(4) . . ?
N11 C15 N9 109.1(3) . . ?
N10 C16 N9 114.1(3) . . ?
N10 C16 C18 103.4(3) . . ?
N9 C16 C18 103.1(3) . . ?
O6 C17 N10 126.1(4) . . ?
O6 C17 N12 125.5(4) . . ?
N10 C17 N12 108.4(3) . . ?
N11 C18 N12 114.8(3) . . ?
N11 C18 C16 104.1(3) . . ?
N12 C18 C16 103.3(3) . . ?
N11 C19 N2 115.0(3) . 2_776 ?
N12 C20 N1 114.0(3) . 2_776 ?
O7 C21 N15 124.8(4) . . ?
O7 C21 N13 126.6(3) . . ?
N15 C21 N13 108.7(3) . . ?
N14 C22 N13 112.6(3) . . ?
N14 C22 C23 112.5(3) . . ?
N13 C22 C23 111.3(3) . . ?
N14 C22 C24 102.4(3) . . ?
N13 C22 C24 102.2(3) . . ?
C23 C22 C24 115.1(3) . . ?
N15 C24 N16 112.9(3) . . ?
N15 C24 C25 112.3(3) . . ?
N16 C24 C25 112.5(3) . . ?
N15 C24 C22 102.1(3) . . ?
N16 C24 C22 101.8(3) . . ?
C25 C24 C22 114.5(3) . . ?
O12 C26 N16 126.0(3) . . ?
O12 C26 N14 125.4(4) . . ?
N16 C26 N14 108.6(3) . . ?
N17 C27 N15 114.5(3) . . ?
N16 C28 N18 113.9(3) . . ?
O8 C29 N17 126.1(3) . . ?
O8 C29 N19 125.9(3) . . ?
N17 C29 N19 108.1(3) . . ?
N17 C30 N18 114.4(3) . . ?
N17 C30 C32 103.3(3) . . ?
N18 C30 C32 103.3(3) . . ?
O11 C31 N20 125.3(3) . . ?
O11 C31 N18 126.3(3) . . ?
N20 C31 N18 108.4(3) . . ?
N20 C32 N19 114.9(3) . . ?
N20 C32 C30 102.9(3) . . ?
N19 C32 C30 103.0(3) . . ?
N19 C33 N21 113.6(3) . . ?
N20 C34 N22 114.1(3) . . ?
O9 C35 N21 126.3(4) . . ?
O9 C35 N23 126.1(4) . . ?
N21 C35 N23 107.6(3) . . ?
N21 C36 N22 115.3(3) . . ?
N21 C36 C38 103.2(3) . . ?
N22 C36 C38 102.7(3) . . ?
O10 C37 N22 126.5(4) . . ?
O10 C37 N24 125.1(4) . . ?
N22 C37 N24 108.4(3) . . ?
N24 C38 N23 114.8(3) . . ?
N24 C38 C36 103.9(3) . . ?
N23 C38 C36 102.8(3) . . ?
N23 C39 N14 113.8(3) . 2_665 ?
N24 C40 N13 114.7(3) . 2_665 ?
C42 C41 C46 119.6(4) . . ?
C42 C41 S1 119.6(3) . . ?
C46 C41 S1 120.8(3) . . ?
C41 C42 C43 120.3(4) . . ?
C42 C43 C44 121.5(4) . . ?
C45 C44 C43 116.3(3) . . ?
C45 C44 C47 120.9(3) . . ?
C43 C44 C47 122.8(4) . . ?
C46 C45 C44 122.1(4) . . ?
C41 C46 C45 120.2(4) . . ?
C52 C47 C48 117.5(4) . . ?
C52 C47 C44 121.1(4) . . ?
C48 C47 C44 121.4(3) . . ?
C47 C48 C49 121.1(4) . . ?
C50 C49 C48 119.7(4) . . ?
C51 C50 C49 120.0(4) . . ?
C51 C50 S2 119.6(3) . . ?
C49 C50 S2 120.4(3) . . ?
C50 C51 C52 119.8(4) . . ?
C47 C52 C51 121.8(4) . . ?
C54 C53 C58 119.0(4) . . ?
C54 C53 S3 119.5(3) . . ?
C58 C53 S3 121.4(3) . . ?
C55 C54 C53 121.2(4) . . ?
C54 C55 C56 120.7(4) . . ?
C57 C56 C55 117.5(4) . . ?
C57 C56 C59 121.1(4) . . ?
C55 C56 C59 121.4(4) . . ?
C58 C57 C56 121.4(4) . . ?
C57 C58 C53 120.1(4) . . ?
C64 C59 C60 117.7(4) . . ?
C64 C59 C56 121.2(4) . . ?
C60 C59 C56 121.1(4) . . ?
C61 C60 C59 121.2(4) . . ?
C62 C61 C60 120.2(4) . . ?
C61 C62 C63 119.6(4) . . ?
C61 C62 S4 121.3(3) . . ?
C63 C62 S4 119.0(3) . . ?
C62 C63 C64 120.3(4) . . ?
C63 C64 C59 121.0(4) . . ?
C1 N1 C20 120.9(3) . 2_776 ?
C1 N1 C2 113.6(3) . . ?
C20 N1 C2 123.9(3) 2_776 . ?
C6 N2 C2 113.8(3) . . ?
C6 N2 C19 119.9(3) . 2_776 ?
C2 N2 C19 126.2(3) . 2_776 ?
C1 N3 C7 122.1(3) . . ?
C1 N3 C4 112.7(3) . . ?
C7 N3 C4 125.1(3) . . ?
C6 N4 C8 119.8(3) . . ?
C6 N4 C4 113.2(3) . . ?
C8 N4 C4 125.9(3) . . ?
C9 N5 C10 112.4(3) . . ?
C9 N5 C7 122.8(3) . . ?
C10 N5 C7 124.1(3) . . ?
C11 N6 C8 122.7(3) . . ?
C11 N6 C10 111.7(3) . . ?
C8 N6 C10 124.1(3) . . ?
C9 N7 C13 123.1(3) . . ?
C9 N7 C12 112.0(3) . . ?
C13 N7 C12 124.5(3) . . ?
C11 N8 C14 123.0(3) . . ?
C11 N8 C12 111.9(3) . . ?
C14 N8 C12 124.0(3) . . ?
C15 N9 C13 121.9(3) . . ?
C15 N9 C16 111.1(3) . . ?
C13 N9 C16 123.6(3) . . ?
C17 N10 C14 123.1(3) . . ?
C17 N10 C16 112.8(3) . . ?
C14 N10 C16 124.1(3) . . ?
C15 N11 C18 111.8(3) . . ?
C15 N11 C19 123.6(3) . . ?
C18 N11 C19 124.0(3) . . ?
C17 N12 C20 121.7(3) . . ?
C17 N12 C18 111.7(3) . . ?
C20 N12 C18 123.4(3) . . ?
C21 N13 C40 121.6(3) . 2_665 ?
C21 N13 C22 113.3(3) . . ?
C40 N13 C22 124.8(3) 2_665 . ?
C26 N14 C22 113.6(3) . . ?
C26 N14 C39 120.3(3) . 2_665 ?
C22 N14 C39 126.0(3) . 2_665 ?
C21 N15 C24 113.6(3) . . ?
C21 N15 C27 121.6(3) . . ?
C24 N15 C27 124.8(3) . . ?
C26 N16 C28 120.7(3) . . ?
C26 N16 C24 113.3(3) . . ?
C28 N16 C24 125.1(3) . . ?
C29 N17 C30 112.7(3) . . ?
C29 N17 C27 123.3(3) . . ?
C30 N17 C27 123.8(3) . . ?
C31 N18 C28 123.5(3) . . ?
C31 N18 C30 111.7(3) . . ?
C28 N18 C30 121.0(3) . . ?
C29 N19 C33 120.6(3) . . ?
C29 N19 C32 111.5(3) . . ?
C33 N19 C32 120.6(3) . . ?
C31 N20 C34 123.7(3) . . ?
C31 N20 C32 112.5(3) . . ?
C34 N20 C32 123.6(3) . . ?
C35 N21 C36 113.5(3) . . ?
C35 N21 C33 122.4(3) . . ?
C36 N21 C33 123.6(3) . . ?
C37 N22 C34 121.7(3) . . ?
C37 N22 C36 112.7(3) . . ?
C34 N22 C36 124.0(3) . . ?
C35 N23 C39 123.8(3) . . ?
C35 N23 C38 112.8(3) . . ?
C39 N23 C38 123.2(3) . . ?
C37 N24 C40 122.5(3) . . ?
C37 N24 C38 111.9(3) . . ?
C40 N24 C38 123.1(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O7W 2.741(3) . ?
Ba1 O13 2.750(3) . ?
Ba1 O6 2.791(3) 2_776 ?
Ba1 O5 2.794(3) 2_776 ?
Ba1 O11 2.814(3) 2_665 ?
Ba1 O10 2.821(3) 2_665 ?
Ba1 O2W 2.840(3) . ?
Ba1 O1W 2.874(3) . ?
Ba1 O3W 2.963(3) . ?
Ba1 Ba2 4.5728(11) . ?
Ba2 O2 2.740(3) . ?
Ba2 O6W 2.743(3) . ?
Ba2 O8 2.753(2) . ?
Ba2 O5W 2.785(3) . ?
Ba2 O4W 2.786(4) . ?
Ba2 O2W 2.887(3) . ?
Ba2 O1 2.920(3) . ?
Ba2 O3W 2.957(4) . ?
Ba2 O1W 3.024(4) . ?
Ba2 O7 3.324(3) . ?
O1 C1 1.220(4) . ?
O2 C9 1.226(4) . ?
O3 C15 1.224(5) . ?
O4 C6 1.213(5) . ?
O5 C11 1.230(4) . ?
O6 C17 1.221(4) . ?
O7 C21 1.230(4) . ?
O8 C29 1.211(4) . ?
O9 C35 1.221(4) . ?
O10 C37 1.223(4) . ?
O11 C31 1.220(4) . ?
O12 C26 1.224(4) . ?
O13 S1 1.447(3) . ?
O14 S1 1.450(3) . ?
O15 S1 1.430(3) . ?
O16 S2 1.436(3) . ?
O17 S2 1.448(3) . ?
O18 S2 1.460(4) . ?
O19 S3 1.431(4) . ?
O20 S3 1.443(3) . ?
O21 S3 1.426(4) . ?
O22 S4 1.453(4) . ?
O23 S4 1.432(4) . ?
O24 S4 1.441(4) . ?
S1 C41 1.773(4) . ?
S2 C50 1.771(4) . ?
S3 C53 1.772(4) . ?
S4 C62 1.772(5) . ?
C1 N1 1.355(5) . ?
C1 N3 1.369(5) . ?
C2 N2 1.438(5) . ?
C2 N1 1.467(5) . ?
C2 C3 1.526(5) . ?
C2 C4 1.585(5) . ?
C4 N4 1.457(5) . ?
C4 N3 1.465(5) . ?
C4 C5 1.517(5) . ?
C6 N4 1.366(5) . ?
C6 N2 1.369(5) . ?
C7 N3 1.433(5) . ?
C7 N5 1.448(5) . ?
C8 N6 1.442(5) . ?
C8 N4 1.448(5) . ?
C9 N5 1.356(5) . ?
C9 N7 1.368(5) . ?
C10 N5 1.436(4) . ?
C10 N6 1.451(5) . ?
C10 C12 1.532(5) . ?
C11 N8 1.358(5) . ?
C11 N6 1.360(5) . ?
C12 N7 1.448(5) . ?
C12 N8 1.460(5) . ?
C13 N7 1.439(5) . ?
C13 N9 1.446(5) . ?
C14 N8 1.427(5) . ?
C14 N10 1.442(5) . ?
C15 N11 1.358(5) . ?
C15 N9 1.373(5) . ?
C16 N10 1.440(5) . ?
C16 N9 1.452(5) . ?
C16 C18 1.538(5) . ?
C17 N10 1.357(5) . ?
C17 N12 1.371(5) . ?
C18 N11 1.437(4) . ?
C18 N12 1.455(5) . ?
C19 N11 1.432(5) . ?
C19 N2 1.461(5) 2_776 ?
C20 N12 1.442(5) . ?
C20 N1 1.459(5) 2_776 ?
C21 N15 1.359(5) . ?
C21 N13 1.360(5) . ?
C22 N14 1.450(4) . ?
C22 N13 1.458(5) . ?
C22 C23 1.522(5) . ?
C22 C24 1.594(5) . ?
C24 N15 1.454(4) . ?
C24 N16 1.466(4) . ?
C24 C25 1.509(5) . ?
C26 N16 1.358(5) . ?
C26 N14 1.362(5) . ?
C27 N17 1.445(4) . ?
C27 N15 1.453(4) . ?
C28 N16 1.449(4) . ?
C28 N18 1.446(4) . ?
C29 N17 1.366(5) . ?
C29 N19 1.375(5) . ?
C30 N17 1.438(4) . ?
C30 N18 1.453(4) . ?
C30 C32 1.546(5) . ?
C31 N20 1.365(4) . ?
C31 N18 1.371(4) . ?
C32 N20 1.446(4) . ?
C32 N19 1.453(4) . ?
C33 N19 1.447(5) . ?
C33 N21 1.455(5) . ?
C34 N20 1.441(4) . ?
C34 N22 1.441(4) . ?
C35 N21 1.359(5) . ?
C35 N23 1.365(5) . ?
C36 N21 1.435(4) . ?
C36 N22 1.446(4) . ?
C36 C38 1.547(5) . ?
C37 N22 1.365(5) . ?
C37 N24 1.364(5) . ?
C38 N24 1.442(4) . ?
C38 N23 1.452(4) . ?
C39 N23 1.451(5) . ?
C39 N14 1.456(4) 2_665 ?
C40 N24 1.435(5) . ?
C40 N13 1.451(4) 2_665 ?
C41 C42 1.368(6) . ?
C41 C46 1.371(5) . ?
C42 C43 1.378(6) . ?
C43 C44 1.400(5) . ?
C44 C45 1.390(5) . ?
C44 C47 1.485(5) . ?
C45 C46 1.371(5) . ?
C47 C52 1.372(5) . ?
C47 C48 1.382(6) . ?
C48 C49 1.402(6) . ?
C49 C50 1.366(6) . ?
C50 C51 1.364(6) . ?
C51 C52 1.392(6) . ?
C53 C54 1.372(6) . ?
C53 C58 1.384(6) . ?
C54 C55 1.364(6) . ?
C55 C56 1.397(6) . ?
C56 C57 1.391(6) . ?
C56 C59 1.492(6) . ?
C57 C58 1.369(6) . ?
C59 C64 1.389(6) . ?
C59 C60 1.390(5) . ?
C60 C61 1.377(6) . ?
C61 C62 1.372(6) . ?
C62 C63 1.378(6) . ?
C63 C64 1.379(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ba1 O13 S1 O15 -94.5(4) . . . . ?
Ba1 O13 S1 O14 136.1(4) . . . . ?
Ba1 O13 S1 C41 20.8(4) . . . . ?
Ba2 O1 C1 N1 -177.3(4) . . . . ?
Ba2 O1 C1 N3 1.3(9) . . . . ?
N2 C2 C4 N4 -6.2(3) . . . . ?
N1 C2 C4 N4 110.2(3) . . . . ?
C3 C2 C4 N4 -128.7(3) . . . . ?
N2 C2 C4 N3 -122.4(3) . . . . ?
N1 C2 C4 N3 -6.1(3) . . . . ?
C3 C2 C4 N3 115.0(3) . . . . ?
N2 C2 C4 C5 115.4(3) . . . . ?
N1 C2 C4 C5 -128.2(3) . . . . ?
C3 C2 C4 C5 -7.1(5) . . . . ?
Ba2 O2 C9 N5 9.5(10) . . . . ?
Ba2 O2 C9 N7 -172.6(5) . . . . ?
Ba1 O5 C11 N8 15.4(9) 2_776 . . . ?
Ba1 O5 C11 N6 -166.2(4) 2_776 . . . ?
N5 C10 C12 N7 2.7(4) . . . . ?
N6 C10 C12 N7 -118.0(3) . . . . ?
N5 C10 C12 N8 122.2(3) . . . . ?
N6 C10 C12 N8 1.6(4) . . . . ?
Ba1 O6 C17 N10 -7.3(9) 2_776 . . . ?
Ba1 O6 C17 N12 174.3(4) 2_776 . . . ?
N10 C16 C18 N11 -126.6(3) . . . . ?
N9 C16 C18 N11 -7.5(4) . . . . ?
N10 C16 C18 N12 -6.4(4) . . . . ?
N9 C16 C18 N12 112.8(3) . . . . ?
Ba2 O7 C21 N15 -9.2(8) . . . . ?
Ba2 O7 C21 N13 170.4(3) . . . . ?
N14 C22 C24 N15 121.5(3) . . . . ?
N13 C22 C24 N15 4.7(3) . . . . ?
C23 C22 C24 N15 -116.1(3) . . . . ?
N14 C22 C24 N16 4.7(3) . . . . ?
N13 C22 C24 N16 -112.1(3) . . . . ?
C23 C22 C24 N16 127.1(3) . . . . ?
N14 C22 C24 C25 -117.0(3) . . . . ?
N13 C22 C24 C25 126.2(3) . . . . ?
C23 C22 C24 C25 5.4(5) . . . . ?
Ba2 O8 C29 N17 25.2(10) . . . . ?
Ba2 O8 C29 N19 -153.1(5) . . . . ?
Ba1 O11 C31 N20 -10.4(8) 2_665 . . . ?
Ba1 O11 C31 N18 172.0(4) 2_665 . . . ?
N17 C30 C32 N20 -130.3(3) . . . . ?
N18 C30 C32 N20 -10.8(3) . . . . ?
N17 C30 C32 N19 -10.6(3) . . . . ?
N18 C30 C32 N19 108.9(3) . . . . ?
Ba1 O10 C37 N22 7.5(8) 2_665 . . . ?
Ba1 O10 C37 N24 -173.4(4) 2_665 . . . ?
N21 C36 C38 N24 -115.8(3) . . . . ?
N22 C36 C38 N24 4.3(3) . . . . ?
N21 C36 C38 N23 4.2(3) . . . . ?
N22 C36 C38 N23 124.3(3) . . . . ?
O15 S1 C41 C42 54.2(4) . . . . ?
O13 S1 C41 C42 -65.3(4) . . . . ?
O14 S1 C41 C42 175.7(3) . . . . ?
O15 S1 C41 C46 -123.1(3) . . . . ?
O13 S1 C41 C46 117.4(3) . . . . ?
O14 S1 C41 C46 -1.5(4) . . . . ?
C46 C41 C42 C43 1.9(6) . . . . ?
S1 C41 C42 C43 -175.4(3) . . . . ?
C41 C42 C43 C44 -0.9(6) . . . . ?
C42 C43 C44 C45 -0.8(6) . . . . ?
C42 C43 C44 C47 179.2(4) . . . . ?
C43 C44 C45 C46 1.7(5) . . . . ?
C47 C44 C45 C46 -178.3(3) . . . . ?
C42 C41 C46 C45 -1.1(6) . . . . ?
S1 C41 C46 C45 176.2(3) . . . . ?
C44 C45 C46 C41 -0.8(6) . . . . ?
C45 C44 C47 C52 13.8(6) . . . . ?
C43 C44 C47 C52 -166.2(4) . . . . ?
C45 C44 C47 C48 -165.7(4) . . . . ?
C43 C44 C47 C48 14.3(6) . . . . ?
C52 C47 C48 C49 -1.0(7) . . . . ?
C44 C47 C48 C49 178.5(4) . . . . ?
C47 C48 C49 C50 -0.6(7) . . . . ?
C48 C49 C50 C51 1.8(7) . . . . ?
C48 C49 C50 S2 -177.0(4) . . . . ?
O16 S2 C50 C51 -106.2(4) . . . . ?
O17 S2 C50 C51 14.2(4) . . . . ?
O18 S2 C50 C51 135.6(4) . . . . ?
O16 S2 C50 C49 72.5(4) . . . . ?
O17 S2 C50 C49 -167.1(4) . . . . ?
O18 S2 C50 C49 -45.7(4) . . . . ?
C49 C50 C51 C52 -1.4(7) . . . . ?
S2 C50 C51 C52 177.3(3) . . . . ?
C48 C47 C52 C51 1.4(6) . . . . ?
C44 C47 C52 C51 -178.1(4) . . . . ?
C50 C51 C52 C47 -0.2(7) . . . . ?
O19 S3 C53 C54 -76.4(4) . . . . ?
O21 S3 C53 C54 163.1(4) . . . . ?
O20 S3 C53 C54 42.5(4) . . . . ?
O19 S3 C53 C58 106.6(4) . . . . ?
O21 S3 C53 C58 -13.9(4) . . . . ?
O20 S3 C53 C58 -134.5(4) . . . . ?
C58 C53 C54 C55 0.3(6) . . . . ?
S3 C53 C54 C55 -176.7(3) . . . . ?
C53 C54 C55 C56 0.1(6) . . . . ?
C54 C55 C56 C57 -0.6(6) . . . . ?
C54 C55 C56 C59 175.7(4) . . . . ?
C55 C56 C57 C58 0.6(6) . . . . ?
C59 C56 C57 C58 -175.7(4) . . . . ?
C56 C57 C58 C53 -0.2(7) . . . . ?
C54 C53 C58 C57 -0.3(6) . . . . ?
S3 C53 C58 C57 176.7(3) . . . . ?
C57 C56 C59 C64 -25.2(6) . . . . ?
C55 C56 C59 C64 158.7(4) . . . . ?
C57 C56 C59 C60 153.5(4) . . . . ?
C55 C56 C59 C60 -22.7(6) . . . . ?
C64 C59 C60 C61 -0.7(6) . . . . ?
C56 C59 C60 C61 -179.3(4) . . . . ?
C59 C60 C61 C62 1.0(7) . . . . ?
C60 C61 C62 C63 -0.8(6) . . . . ?
C60 C61 C62 S4 -178.5(3) . . . . ?
O23 S4 C62 C61 122.9(4) . . . . ?
O24 S4 C62 C61 -117.9(4) . . . . ?
O22 S4 C62 C61 1.6(4) . . . . ?
O23 S4 C62 C63 -54.7(4) . . . . ?
O24 S4 C62 C63 64.5(4) . . . . ?
O22 S4 C62 C63 -176.1(4) . . . . ?
C61 C62 C63 C64 0.3(6) . . . . ?
S4 C62 C63 C64 178.0(3) . . . . ?
C62 C63 C64 C59 0.0(6) . . . . ?
C60 C59 C64 C63 0.2(6) . . . . ?
C56 C59 C64 C63 178.8(4) . . . . ?
O1 C1 N1 C20 10.4(6) . . . 2_776 ?
N3 C1 N1 C20 -168.5(3) . . . 2_776 ?
O1 C1 N1 C2 176.6(4) . . . . ?
N3 C1 N1 C2 -2.2(4) . . . . ?
N2 C2 N1 C1 114.4(4) . . . . ?
C3 C2 N1 C1 -117.9(4) . . . . ?
C4 C2 N1 C1 5.3(4) . . . . ?
N2 C2 N1 C20 -79.8(4) . . . 2_776 ?
C3 C2 N1 C20 47.9(5) . . . 2_776 ?
C4 C2 N1 C20 171.1(3) . . . 2_776 ?
O4 C6 N2 C2 177.5(4) . . . . ?
N4 C6 N2 C2 -3.0(4) . . . . ?
O4 C6 N2 C19 -4.9(6) . . . 2_776 ?
N4 C6 N2 C19 174.5(3) . . . 2_776 ?
N1 C2 N2 C6 -102.8(4) . . . . ?
C3 C2 N2 C6 129.9(4) . . . . ?
C4 C2 N2 C6 5.9(4) . . . . ?
N1 C2 N2 C19 79.9(4) . . . 2_776 ?
C3 C2 N2 C19 -47.5(5) . . . 2_776 ?
C4 C2 N2 C19 -171.5(3) . . . 2_776 ?
O1 C1 N3 C7 0.3(6) . . . . ?
N1 C1 N3 C7 179.2(3) . . . . ?
O1 C1 N3 C4 178.7(4) . . . . ?
N1 C1 N3 C4 -2.4(4) . . . . ?
N5 C7 N3 C1 92.1(4) . . . . ?
N5 C7 N3 C4 -86.1(4) . . . . ?
N4 C4 N3 C1 -103.4(4) . . . . ?
C5 C4 N3 C1 129.7(4) . . . . ?
C2 C4 N3 C1 5.5(4) . . . . ?
N4 C4 N3 C7 74.9(4) . . . . ?
C5 C4 N3 C7 -51.9(5) . . . . ?
C2 C4 N3 C7 -176.2(3) . . . . ?
O4 C6 N4 C8 9.3(6) . . . . ?
N2 C6 N4 C8 -170.2(3) . . . . ?
O4 C6 N4 C4 177.8(4) . . . . ?
N2 C6 N4 C4 -1.7(4) . . . . ?
N6 C8 N4 C6 -104.1(4) . . . . ?
N6 C8 N4 C4 89.0(4) . . . . ?
N3 C4 N4 C6 114.2(4) . . . . ?
C5 C4 N4 C6 -118.8(4) . . . . ?
C2 C4 N4 C6 5.0(4) . . . . ?
N3 C4 N4 C8 -78.1(4) . . . . ?
C5 C4 N4 C8 48.9(5) . . . . ?
C2 C4 N4 C8 172.7(3) . . . . ?
O2 C9 N5 C10 176.9(4) . . . . ?
N7 C9 N5 C10 -1.3(4) . . . . ?
O2 C9 N5 C7 6.3(6) . . . . ?
N7 C9 N5 C7 -171.9(3) . . . . ?
N6 C10 N5 C9 111.9(4) . . . . ?
C12 C10 N5 C9 -1.0(4) . . . . ?
N6 C10 N5 C7 -77.6(4) . . . . ?
C12 C10 N5 C7 169.5(3) . . . . ?
N3 C7 N5 C9 -103.2(4) . . . . ?
N3 C7 N5 C10 87.3(4) . . . . ?
O5 C11 N6 C8 -5.6(6) . . . . ?
N8 C11 N6 C8 173.0(3) . . . . ?
O5 C11 N6 C10 -172.1(3) . . . . ?
N8 C11 N6 C10 6.4(4) . . . . ?
N4 C8 N6 C11 110.8(4) . . . . ?
N4 C8 N6 C10 -84.4(4) . . . . ?
N5 C10 N6 C11 -117.8(4) . . . . ?
C12 C10 N6 C11 -4.9(4) . . . . ?
N5 C10 N6 C8 75.9(5) . . . . ?
C12 C10 N6 C8 -171.2(3) . . . . ?
O2 C9 N7 C13 -1.6(6) . . . . ?
N5 C9 N7 C13 176.7(3) . . . . ?
O2 C9 N7 C12 -175.0(4) . . . . ?
N5 C9 N7 C12 3.3(4) . . . . ?
N9 C13 N7 C9 103.8(4) . . . . ?
N9 C13 N7 C12 -83.6(5) . . . . ?
N8 C12 N7 C9 -115.0(4) . . . . ?
C10 C12 N7 C9 -3.7(4) . . . . ?
N8 C12 N7 C13 71.6(5) . . . . ?
C10 C12 N7 C13 -177.0(3) . . . . ?
O5 C11 N8 C14 5.2(6) . . . . ?
N6 C11 N8 C14 -173.3(3) . . . . ?
O5 C11 N8 C12 173.3(3) . . . . ?
N6 C11 N8 C12 -5.3(4) . . . . ?
N10 C14 N8 C11 -102.1(4) . . . . ?
N10 C14 N8 C12 91.3(4) . . . . ?
N7 C12 N8 C11 113.4(4) . . . . ?
C10 C12 N8 C11 2.1(4) . . . . ?
N7 C12 N8 C14 -78.7(4) . . . . ?
C10 C12 N8 C14 170.0(3) . . . . ?
O3 C15 N9 C13 12.6(6) . . . . ?
N11 C15 N9 C13 -166.7(3) . . . . ?
O3 C15 N9 C16 172.5(4) . . . . ?
N11 C15 N9 C16 -6.8(4) . . . . ?
N7 C13 N9 C15 -110.9(4) . . . . ?
N7 C13 N9 C16 91.7(4) . . . . ?
N10 C16 N9 C15 120.3(4) . . . . ?
C18 C16 N9 C15 8.9(4) . . . . ?
N10 C16 N9 C13 -80.2(4) . . . . ?
C18 C16 N9 C13 168.4(3) . . . . ?
O6 C17 N10 C14 0.8(6) . . . . ?
N12 C17 N10 C14 179.4(3) . . . . ?
O6 C17 N10 C16 -179.8(4) . . . . ?
N12 C17 N10 C16 -1.2(4) . . . . ?
N8 C14 N10 C17 94.8(4) . . . . ?
N8 C14 N10 C16 -84.6(4) . . . . ?
N9 C16 N10 C17 -106.4(4) . . . . ?
C18 C16 N10 C17 4.9(4) . . . . ?
N9 C16 N10 C14 73.0(4) . . . . ?
C18 C16 N10 C14 -175.7(3) . . . . ?
O3 C15 N11 C18 -177.9(4) . . . . ?
N9 C15 N11 C18 1.4(4) . . . . ?
O3 C15 N11 C19 -6.1(7) . . . . ?
N9 C15 N11 C19 173.3(3) . . . . ?
N12 C18 N11 C15 -108.1(4) . . . . ?
C16 C18 N11 C15 4.0(4) . . . . ?
N12 C18 N11 C19 80.1(5) . . . . ?
C16 C18 N11 C19 -167.8(3) . . . . ?
N2 C19 N11 C15 107.4(4) 2_776 . . . ?
N2 C19 N11 C18 -81.7(5) 2_776 . . . ?
O6 C17 N12 C20 14.8(6) . . . . ?
N10 C17 N12 C20 -163.8(3) . . . . ?
O6 C17 N12 C18 175.1(4) . . . . ?
N10 C17 N12 C18 -3.5(4) . . . . ?
N1 C20 N12 C17 -117.2(4) 2_776 . . . ?
N1 C20 N12 C18 84.7(4) 2_776 . . . ?
N11 C18 N12 C17 118.9(4) . . . . ?
C16 C18 N12 C17 6.2(4) . . . . ?
N11 C18 N12 C20 -81.2(4) . . . . ?
C16 C18 N12 C20 166.2(3) . . . . ?
O7 C21 N13 C40 -4.5(6) . . . 2_665 ?
N15 C21 N13 C40 175.2(3) . . . 2_665 ?
O7 C21 N13 C22 -179.0(4) . . . . ?
N15 C21 N13 C22 0.7(4) . . . . ?
N14 C22 N13 C21 -112.7(3) . . . . ?
C23 C22 N13 C21 119.9(4) . . . . ?
C24 C22 N13 C21 -3.5(4) . . . . ?
N14 C22 N13 C40 73.0(4) . . . 2_665 ?
C23 C22 N13 C40 -54.4(5) . . . 2_665 ?
C24 C22 N13 C40 -177.8(3) . . . 2_665 ?
O12 C26 N14 C22 -179.0(4) . . . . ?
N16 C26 N14 C22 0.2(4) . . . . ?
O12 C26 N14 C39 4.1(6) . . . 2_665 ?
N16 C26 N14 C39 -176.7(3) . . . 2_665 ?
N13 C22 N14 C26 105.8(3) . . . . ?
C23 C22 N14 C26 -127.4(3) . . . . ?
C24 C22 N14 C26 -3.2(4) . . . . ?
N13 C22 N14 C39 -77.5(4) . . . 2_665 ?
C23 C22 N14 C39 49.3(5) . . . 2_665 ?
C24 C22 N14 C39 173.5(3) . . . 2_665 ?
O7 C21 N15 C24 -177.4(3) . . . . ?
N13 C21 N15 C24 2.9(4) . . . . ?
O7 C21 N15 C27 2.6(6) . . . . ?
N13 C21 N15 C27 -177.1(3) . . . . ?
N16 C24 N15 C21 103.6(3) . . . . ?
C25 C24 N15 C21 -127.9(3) . . . . ?
C22 C24 N15 C21 -4.8(4) . . . . ?
N16 C24 N15 C27 -76.4(4) . . . . ?
C25 C24 N15 C27 52.1(4) . . . . ?
C22 C24 N15 C27 175.2(3) . . . . ?
N17 C27 N15 C21 -93.9(4) . . . . ?
N17 C27 N15 C24 86.1(4) . . . . ?
O12 C26 N16 C28 -7.1(6) . . . . ?
N14 C26 N16 C28 173.8(3) . . . . ?
O12 C26 N16 C24 -177.4(4) . . . . ?
N14 C26 N16 C24 3.4(4) . . . . ?
N18 C28 N16 C26 103.0(4) . . . . ?
N18 C28 N16 C24 -87.8(4) . . . . ?
N15 C24 N16 C26 -113.7(3) . . . . ?
C25 C24 N16 C26 117.9(3) . . . . ?
C22 C24 N16 C26 -5.1(4) . . . . ?
N15 C24 N16 C28 76.4(4) . . . . ?
C25 C24 N16 C28 -51.9(5) . . . . ?
C22 C24 N16 C28 -174.9(3) . . . . ?
O8 C29 N17 C30 -177.3(3) . . . . ?
N19 C29 N17 C30 1.2(4) . . . . ?
O8 C29 N17 C27 -2.5(6) . . . . ?
N19 C29 N17 C27 176.0(3) . . . . ?
N18 C30 N17 C29 -105.3(3) . . . . ?
C32 C30 N17 C29 6.2(4) . . . . ?
N18 C30 N17 C27 79.9(4) . . . . ?
C32 C30 N17 C27 -168.6(3) . . . . ?
N15 C27 N17 C29 100.2(4) . . . . ?
N15 C27 N17 C30 -85.6(4) . . . . ?
O11 C31 N18 C28 16.6(5) . . . . ?
N20 C31 N18 C28 -161.3(3) . . . . ?
O11 C31 N18 C30 174.8(3) . . . . ?
N20 C31 N18 C30 -3.1(4) . . . . ?
N16 C28 N18 C31 -115.6(4) . . . . ?
N16 C28 N18 C30 88.1(4) . . . . ?
N17 C30 N18 C31 120.4(3) . . . . ?
C32 C30 N18 C31 8.9(4) . . . . ?
N17 C30 N18 C28 -80.7(4) . . . . ?
C32 C30 N18 C28 167.8(3) . . . . ?
O8 C29 N19 C33 19.2(5) . . . . ?
N17 C29 N19 C33 -159.4(3) . . . . ?
O8 C29 N19 C32 169.6(3) . . . . ?
N17 C29 N19 C32 -8.9(4) . . . . ?
N21 C33 N19 C29 -119.3(4) . . . . ?
N21 C33 N19 C32 92.9(4) . . . . ?
N20 C32 N19 C29 123.3(3) . . . . ?
C30 C32 N19 C29 12.2(4) . . . . ?
N20 C32 N19 C33 -86.3(4) . . . . ?
C30 C32 N19 C33 162.7(3) . . . . ?
O11 C31 N20 C34 1.7(5) . . . . ?
N18 C31 N20 C34 179.6(3) . . . . ?
O11 C31 N20 C32 177.3(3) . . . . ?
N18 C31 N20 C32 -4.8(4) . . . . ?
N22 C34 N20 C31 96.4(4) . . . . ?
N22 C34 N20 C32 -78.6(4) . . . . ?
N19 C32 N20 C31 -101.1(3) . . . . ?
C30 C32 N20 C31 10.0(4) . . . . ?
N19 C32 N20 C34 74.4(4) . . . . ?
C30 C32 N20 C34 -174.5(3) . . . . ?
O9 C35 N21 C36 -174.5(4) . . . . ?
N23 C35 N21 C36 2.8(4) . . . . ?
O9 C35 N21 C33 -2.0(6) . . . . ?
N23 C35 N21 C33 175.3(3) . . . . ?
N22 C36 N21 C35 -115.6(3) . . . . ?
C38 C36 N21 C35 -4.5(4) . . . . ?
N22 C36 N21 C33 72.0(4) . . . . ?
C38 C36 N21 C33 -176.9(3) . . . . ?
N19 C33 N21 C35 107.7(4) . . . . ?
N19 C33 N21 C36 -80.6(4) . . . . ?
O10 C37 N22 C34 9.7(5) . . . . ?
N24 C37 N22 C34 -169.6(3) . . . . ?
O10 C37 N22 C36 175.7(3) . . . . ?
N24 C37 N22 C36 -3.5(4) . . . . ?
N20 C34 N22 C37 -105.2(4) . . . . ?
N20 C34 N22 C36 90.3(4) . . . . ?
N21 C36 N22 C37 110.7(3) . . . . ?
C38 C36 N22 C37 -0.7(4) . . . . ?
N21 C36 N22 C34 -83.7(4) . . . . ?
C38 C36 N22 C34 165.0(3) . . . . ?
O9 C35 N23 C39 2.6(6) . . . . ?
N21 C35 N23 C39 -174.7(3) . . . . ?
O9 C35 N23 C38 177.7(4) . . . . ?
N21 C35 N23 C38 0.3(4) . . . . ?
N14 C39 N23 C35 -101.2(4) 2_665 . . . ?
N14 C39 N23 C38 84.2(4) 2_665 . . . ?
N24 C38 N23 C35 109.2(4) . . . . ?
C36 C38 N23 C35 -2.9(4) . . . . ?
N24 C38 N23 C39 -75.7(4) . . . . ?
C36 C38 N23 C39 172.2(3) . . . . ?
O10 C37 N24 C40 -10.1(6) . . . . ?
N22 C37 N24 C40 169.2(3) . . . . ?
O10 C37 N24 C38 -172.6(3) . . . . ?
N22 C37 N24 C38 6.6(4) . . . . ?
N13 C40 N24 C37 110.0(4) 2_665 . . . ?
N13 C40 N24 C38 -89.4(4) 2_665 . . . ?
N23 C38 N24 C37 -118.3(3) . . . . ?
C36 C38 N24 C37 -6.8(4) . . . . ?
N23 C38 N24 C40 79.3(4) . . . . ?
C36 C38 N24 C40 -169.2(3) . . . . ?
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 0.000 0.000 0.500 91 14 ' '
2 -0.105 -0.006 0.889 63 16 ' '
3 0.000 0.500 0.500 137 26 ' '
4 0.000 0.500 0.000 41 16 ' '
5 0.105 1.006 0.111 63 16 ' '
6 0.500 0.774 0.500 490 128 ' '
7 0.406 0.906 -0.005 21 8 ' '
8 0.500 0.500 1.000 94 12 ' '
9 0.594 0.094 1.005 22 8 ' '
