#------------------------------------------------------------------------------
#$Date: 2016-12-18 08:17:36 +0200 (Sun, 18 Dec 2016) $
#$Revision: 189193 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/14/4501425.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_4501425
loop_
_publ_author_name
'Chen, Kai'
'Feng, Xing'
'Liang, Li-Li'
'Zhang, Yun-Qian'
'Zhu, Qian-Jiang'
'Xue, Sai-Feng'
'Tao, Zhu'
_publ_section_title
;
 Coordination and Supramolecular Self-Assemblies of Alkali and Alkaline
 Earth Metal Ions to Cucurbit[5]uril in the Presence of Nitrophenol
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5712
_journal_paper_doi               10.1021/cg201272e
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety
'C30 H36 Ba N20 O13, 4(C6 H5 N O3), 2Cl, (H2 O)'
_chemical_formula_sum            'C54 H80 Ba Cl2 N24 O37'
_chemical_formula_weight         1865.66
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.305(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.4952(16)
_cell_length_b                   19.6231(16)
_cell_length_c                   19.3671(16)
_cell_measurement_temperature    223(2)
_cell_volume                     7580.0(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67523
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.8837
_exptl_absorpt_correction_T_min  0.8272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3832
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.842
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         14555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1006P)²+10.6643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                12403
_reflns_number_total             14555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201272e_si_002.cif
_cod_data_source_block           complex07
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4501425
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_attached_hydrogens
O1W O 0.87618(16) 0.59701(15) 0.62674(17) 0.0492(7) Uani 1 1 d . 2
O2W O 1.18624(15) 0.18943(18) 0.99548(17) 0.0501(7) Uani 1 1 d . 2
O3W O 0.9104(2) 0.40203(17) 1.17215(17) 0.0575(9) Uani 1 1 d . 2
O4W O 0.81999(19) 0.27663(18) 0.83208(18) 0.0590(9) Uani 1 1 d . 2
O5W O 0.9303(3) 0.6359(2) 0.77751(16) 0.100(2) Uani 1 1 d . 2
O6W O 0.7563(3) 0.1191(2) 0.6102(2) 0.0844(14) Uani 1 1 d . 2
O7W O 0.2057(2) 0.1613(2) 0.6501(3) 0.0862(13) Uani 1 1 d . 2
O8W O 0.7815(3) 0.5616(3) 1.0737(3) 0.1101(19) Uani 1 1 d . 2
O9W O 0.9130(3) 0.9142(4) 0.8367(3) 0.125(2) Uani 1 1 d . 2
O10W O 0.8802(5) 0.5359(4) 1.1939(4) 0.166(3) Uani 1 1 d . 2
Ba1 Ba 0.831489(10) 0.218100(10) 0.695683(10) 0.02729(9) Uani 1 1 d . 0
Cl1 Cl 0.97066(12) -0.00689(12) 1.08004(18) 0.1317(9) Uani 1 1 d . 0
Cl2 Cl 0.90235(18) 0.76545(19) 0.8228(2) 0.0908(10) Uani 0.50 1 d P 0
Cl3 Cl 1.17647(17) 0.3321(2) 1.0075(2) 0.0938(11) Uani 0.50 1 d P 0
C1 C 0.95582(18) 0.3497(2) 0.79849(19) 0.0321(8) Uani 1 1 d . 0
C2 C 1.03044(18) 0.2646(2) 0.8687(2) 0.0354(8) Uani 1 1 d . 0
H2A H 1.0770 0.2701 0.8952 0.042 Uiso 1 1 calc R 0
H2B H 1.0312 0.2465 0.8217 0.042 Uiso 1 1 calc R 0
C3 C 0.94867(17) 0.17291(19) 0.86961(18) 0.0285(7) Uani 1 1 d . 0
C4 C 0.87949(18) 0.07908(18) 0.89734(19) 0.0304(7) Uani 1 1 d . 0
H4A H 0.8836 0.0629 0.8506 0.036 Uiso 1 1 calc R 0
H4B H 0.8937 0.0420 0.9313 0.036 Uiso 1 1 calc R 0
C5 C 0.76780(17) 0.11757(17) 0.83389(18) 0.0270(7) Uani 1 1 d . 0
C6 C 0.64906(18) 0.15138(18) 0.79494(19) 0.0286(7) Uani 1 1 d . 0
H6A H 0.6539 0.1317 0.7499 0.034 Uiso 1 1 calc R 0
H6B H 0.6095 0.1307 0.8068 0.034 Uiso 1 1 calc R 0
C7 C 0.66660(17) 0.26112(19) 0.74065(18) 0.0288(7) Uani 1 1 d . 0
C8 C 0.66362(18) 0.38044(18) 0.70022(18) 0.0299(7) Uani 1 1 d . 0
H8A H 0.6695 0.3585 0.6566 0.036 Uiso 1 1 calc R 0
H8B H 0.6238 0.4095 0.6878 0.036 Uiso 1 1 calc R 0
C9 C 0.78298(18) 0.40709(18) 0.71663(18) 0.0297(7) Uani 1 1 d . 0
C10 C 0.89750(19) 0.4538(2) 0.74733(19) 0.0340(8) Uani 1 1 d . 0
H10A H 0.9021 0.4333 0.7025 0.041 Uiso 1 1 calc R 0
H10B H 0.9144 0.5006 0.7487 0.041 Uiso 1 1 calc R 0
C11 C 0.97412(19) 0.4467(2) 0.8712(2) 0.0353(8) Uani 1 1 d . 0
H11 H 1.0034 0.4844 0.8627 0.042 Uiso 1 1 calc R 0
C12 C 1.01578(19) 0.3867(2) 0.9107(2) 0.0371(9) Uani 1 1 d . 0
H12 H 1.0644 0.3967 0.9211 0.045 Uiso 1 1 calc R 0
C13 C 1.00787(18) 0.2093(2) 0.9813(2) 0.0326(8) Uani 1 1 d . 0
H13 H 1.0554 0.1996 1.0037 0.039 Uiso 1 1 calc R 0
C14 C 0.96201(17) 0.1485(2) 0.99039(19) 0.0320(8) Uani 1 1 d . 0
H14 H 0.9883 0.1080 1.0107 0.038 Uiso 1 1 calc R 0
C15 C 0.77970(18) 0.09365(18) 0.95508(18) 0.0277(7) Uani 1 1 d . 0
H15 H 0.7804 0.0474 0.9756 0.033 Uiso 1 1 calc R 0
C16 C 0.70707(17) 0.11850(17) 0.92325(18) 0.0276(7) Uani 1 1 d . 0
H16 H 0.6738 0.0827 0.9262 0.033 Uiso 1 1 calc R 0
C17 C 0.60471(17) 0.26534(19) 0.82900(19) 0.0293(7) Uani 1 1 d . 0
H17 H 0.5576 0.2510 0.8247 0.035 Uiso 1 1 calc R 0
C18 C 0.60896(17) 0.33785(18) 0.79836(19) 0.0293(7) Uani 1 1 d . 0
H18 H 0.5642 0.3546 0.7733 0.035 Uiso 1 1 calc R 0
C19 C 0.72229(19) 0.48202(18) 0.77308(19) 0.0316(8) Uani 1 1 d . 0
H19 H 0.6917 0.5179 0.7483 0.038 Uiso 1 1 calc R 0
C20 C 0.7973(2) 0.50508(18) 0.78737(19) 0.0329(8) Uani 1 1 d . 0
H20 H 0.8017 0.5522 0.7707 0.040 Uiso 1 1 calc R 0
C21 C 0.94584(19) 0.4291(2) 0.9806(2) 0.0350(8) Uani 1 1 d . 0
C22 C 1.01579(19) 0.3309(2) 1.0306(2) 0.0371(9) Uani 1 1 d . 0
H22A H 1.0090 0.3490 1.0755 0.045 Uiso 1 1 calc R 0
H22B H 1.0641 0.3243 1.0357 0.045 Uiso 1 1 calc R 0
C23 C 0.93634(17) 0.2428(2) 1.05343(18) 0.0296(7) Uani 1 1 d . 0
C24 C 0.87013(17) 0.13920(18) 1.05871(18) 0.0286(7) Uani 1 1 d . 0
H24A H 0.8657 0.1563 1.1049 0.034 Uiso 1 1 calc R 0
H24B H 0.8827 0.0910 1.0645 0.034 Uiso 1 1 calc R 0
C25 C 0.75841(17) 0.19174(18) 1.01556(17) 0.0255(7) Uani 1 1 d . 0
C26 C 0.64170(18) 0.22074(18) 0.9569(2) 0.0294(8) Uani 1 1 d . 0
H26A H 0.6408 0.2428 1.0020 0.035 Uiso 1 1 calc R 0
H26B H 0.6013 0.1926 0.9431 0.035 Uiso 1 1 calc R 0
C27 C 0.65068(17) 0.34063(19) 0.9215(2) 0.0310(8) Uani 1 1 d . 0
C28 C 0.64864(19) 0.45120(19) 0.8596(2) 0.0336(8) Uani 1 1 d . 0
H28A H 0.6123 0.4725 0.8244 0.040 Uiso 1 1 calc R 0
H28B H 0.6474 0.4700 0.9061 0.040 Uiso 1 1 calc R 0
C29 C 0.76775(19) 0.48185(18) 0.89563(19) 0.0322(8) Uani 1 1 d . 0
C30 C 0.8842(2) 0.5208(2) 0.9056(2) 0.0373(9) Uani 1 1 d . 0
H30A H 0.9010 0.5575 0.8800 0.045 Uiso 1 1 calc R 0
H30B H 0.8791 0.5393 0.9510 0.045 Uiso 1 1 calc R 0
C31 C 0.4425(4) 0.1654(3) 0.6786(4) 0.0831(19) Uani 1 1 d . 0
H31 H 0.4607 0.1309 0.7110 0.100 Uiso 1 1 calc R 0
C32 C 0.4849(3) 0.2062(3) 0.6500(3) 0.0692(15) Uani 1 1 d . 0
H32 H 0.5316 0.2004 0.6638 0.083 Uiso 1 1 calc R 0
C33 C 0.4576(2) 0.2552(3) 0.6012(2) 0.0508(11) Uani 1 1 d . 0
C34 C 0.3899(3) 0.2644(3) 0.5813(3) 0.0560(12) Uani 1 1 d . 0
H34 H 0.3719 0.2979 0.5476 0.067 Uiso 1 1 calc R 0
C35 C 0.3477(3) 0.2247(3) 0.6105(3) 0.0583(13) Uani 1 1 d . 0
H35 H 0.3011 0.2314 0.5969 0.070 Uiso 1 1 calc R 0
C36 C 0.3740(3) 0.1748(3) 0.6600(3) 0.0652(14) Uani 1 1 d . 0
C37 C 0.5869(2) 0.5147(2) 0.5737(2) 0.0472(10) Uani 1 1 d . 0
H37 H 0.5485 0.4878 0.5571 0.057 Uiso 1 1 calc R 0
C38 C 0.6482(2) 0.4929(2) 0.5662(2) 0.0457(10) Uani 1 1 d . 0
H38 H 0.6524 0.4508 0.5446 0.055 Uiso 1 1 calc R 0
C39 C 0.7054(2) 0.5339(2) 0.5910(2) 0.0405(9) Uani 1 1 d . 0
C40 C 0.6991(2) 0.5953(2) 0.6235(2) 0.0479(10) Uani 1 1 d . 0
H40 H 0.7372 0.6224 0.6406 0.057 Uiso 1 1 calc R 0
C41 C 0.6370(3) 0.6172(2) 0.6313(3) 0.0524(11) Uani 1 1 d . 0
H41 H 0.6325 0.6590 0.6534 0.063 Uiso 1 1 calc R 0
C42 C 0.5821(2) 0.5768(2) 0.6060(3) 0.0489(11) Uani 1 1 d . 0
C43 C 0.6248(3) 0.8112(2) 0.6581(4) 0.0612(15) Uani 1 1 d . 0
C44 C 0.6446(3) 0.7971(3) 0.5961(4) 0.0726(16) Uani 1 1 d . 0
H44 H 0.6137 0.7981 0.5520 0.087 Uiso 1 1 calc R 0
C45 C 0.7101(3) 0.7818(3) 0.6006(4) 0.0701(17) Uani 1 1 d . 0
H45 H 0.7246 0.7710 0.5593 0.084 Uiso 1 1 calc R 0
C46 C 0.7554(3) 0.7819(3) 0.6653(3) 0.0617(14) Uani 1 1 d . 0
C47 C 0.7339(3) 0.7959(3) 0.7257(3) 0.0670(14) Uani 1 1 d . 0
H47 H 0.7646 0.7962 0.7700 0.080 Uiso 1 1 calc R 0
C48 C 0.6672(3) 0.8097(3) 0.7213(4) 0.0737(18) Uani 1 1 d . 0
H48 H 0.6518 0.8179 0.7627 0.088 Uiso 1 1 calc R 0
C49 C 0.7379(3) 0.9336(3) 0.8702(3) 0.0618(13) Uani 1 1 d . 0
C50 C 0.6935(3) 0.9236(3) 0.9068(4) 0.0697(15) Uani 1 1 d . 0
H50 H 0.7063 0.9066 0.9533 0.084 Uiso 1 1 calc R 0
C51 C 0.6295(3) 0.9377(3) 0.8779(3) 0.0569(12) Uani 1 1 d . 0
H51 H 0.5979 0.9295 0.9053 0.068 Uiso 1 1 calc R 0
C52 C 0.6069(2) 0.9631(2) 0.8117(3) 0.0511(11) Uani 1 1 d . 0
C53 C 0.6560(4) 0.9766(3) 0.7708(3) 0.0795(19) Uani 1 1 d . 0
H53 H 0.6442 0.9949 0.7247 0.095 Uiso 1 1 calc R 0
C54 C 0.7242(2) 0.9604(2) 0.8046(3) 0.0537(12) Uani 1 1 d . 0
H54 H 0.7588 0.9683 0.7811 0.064 Uiso 1 1 calc R 0
N1 N 0.93817(16) 0.41627(17) 0.80505(17) 0.0360(7) Uani 1 1 d . 0
N2 N 0.99833(16) 0.33053(18) 0.86036(17) 0.0355(7) Uani 1 1 d . 0
N3 N 0.99738(16) 0.21547(17) 0.90545(17) 0.0344(7) Uani 1 1 d . 0
N4 N 0.92407(15) 0.13667(16) 0.91795(16) 0.0312(6) Uani 1 1 d . 0
N5 N 0.81007(15) 0.09478(16) 0.89426(15) 0.0298(6) Uani 1 1 d . 0
N6 N 0.70776(14) 0.13396(15) 0.84981(15) 0.0279(6) Uani 1 1 d . 0
N7 N 0.63808(15) 0.22336(14) 0.78574(17) 0.0288(6) Uani 1 1 d . 0
N8 N 0.65278(15) 0.32834(15) 0.74970(16) 0.0309(6) Uani 1 1 d . 0
N9 N 0.72152(15) 0.42244(15) 0.72873(16) 0.0310(6) Uani 1 1 d . 0
N10 N 0.82728(16) 0.45578(16) 0.74842(16) 0.0331(7) Uani 1 1 d . 0
N11 N 0.93293(17) 0.46708(18) 0.91914(17) 0.0381(7) Uani 1 1 d . 0
N12 N 0.81889(17) 0.49961(17) 0.86471(16) 0.0360(7) Uani 1 1 d . 0
N13 N 0.71183(16) 0.46897(16) 0.84350(16) 0.0330(7) Uani 1 1 d . 0
N14 N 0.63647(15) 0.37833(16) 0.86029(16) 0.0315(6) Uani 1 1 d . 0
N15 N 0.64017(16) 0.27313(16) 0.90312(17) 0.0309(7) Uani 1 1 d . 0
N16 N 0.99207(16) 0.38009(18) 0.97536(16) 0.0366(7) Uani 1 1 d . 0
N17 N 0.98221(16) 0.26498(18) 1.01688(17) 0.0352(7) Uani 1 1 d . 0
N18 N 0.92327(15) 0.17593(16) 1.03775(16) 0.0311(6) Uani 1 1 d . 0
N19 N 0.80573(15) 0.14450(15) 1.00905(15) 0.0278(6) Uani 1 1 d . 0
N20 N 0.70019(14) 0.17695(15) 0.96716(15) 0.0289(6) Uani 1 1 d . 0
N21 N 0.5024(2) 0.2994(3) 0.5719(3) 0.0657(12) Uani 1 1 d . 0
N22 N 0.5157(2) 0.6008(3) 0.6132(2) 0.0636(13) Uani 1 1 d . 0
N23 N 0.5544(3) 0.8275(3) 0.6538(5) 0.103(2) Uani 1 1 d . 0
N44 N 0.5366(3) 0.9752(3) 0.7848(4) 0.092(2) Uani 1 1 d . 0
O1 O 0.93739(13) 0.31387(14) 0.74557(14) 0.0363(6) Uani 1 1 d . 0
O2 O 0.93062(13) 0.16755(14) 0.80498(13) 0.0344(6) Uani 1 1 d . 0
O3 O 0.77996(13) 0.12096(13) 0.77509(13) 0.0316(5) Uani 1 1 d . 0
O4 O 0.69743(13) 0.23853(13) 0.69911(14) 0.0321(5) Uani 1 1 d . 0
O5 O 0.79511(13) 0.35890(13) 0.68126(13) 0.0330(6) Uani 1 1 d . 0
O6 O 0.92207(14) 0.43988(15) 1.03233(13) 0.0391(6) Uani 1 1 d . 0
O7 O 0.91259(14) 0.27753(13) 1.09451(14) 0.0357(6) Uani 1 1 d . 0
O8 O 0.76614(13) 0.23896(13) 1.05775(13) 0.0311(5) Uani 1 1 d . 0
O9 O 0.66834(14) 0.36308(15) 0.98123(14) 0.0387(6) Uani 1 1 d . 0
O10 O 0.77179(15) 0.47815(15) 0.95956(14) 0.0402(6) Uani 1 1 d . 0
O11 O 0.3355(3) 0.1348(3) 0.6906(3) 0.0969(16) Uani 1 1 d . 0
H11A H 0.2954 0.1439 0.6741 0.145 Uiso 1 1 calc R 0
O12 O 0.76455(16) 0.50952(17) 0.58246(17) 0.0519(8) Uani 1 1 d . 0
H12A H 0.7947 0.5374 0.5985 0.078 Uiso 1 1 calc R 0
O13 O 0.8196(2) 0.7675(3) 0.6657(3) 0.1020(17) Uani 1 1 d . 0
H13A H 0.8425 0.7691 0.7070 0.153 Uiso 1 1 calc R 0
O14 O 0.4664(2) 0.5672(2) 0.5864(3) 0.0818(13) Uani 1 1 d . 0
O15 O 0.5133(2) 0.6536(3) 0.6451(3) 0.0889(14) Uani 1 1 d . 0
O16 O 0.5623(2) 0.2927(3) 0.5922(3) 0.0896(14) Uani 1 1 d . 0
O17 O 0.4763(2) 0.3413(3) 0.5268(3) 0.1023(17) Uani 1 1 d . 0
O18 O 0.5132(3) 0.8219(4) 0.5960(5) 0.133(3) Uani 1 1 d . 0
O19 O 0.5380(3) 0.8425(4) 0.7066(5) 0.188(5) Uani 1 1 d . 0
O20 O 0.8059(2) 0.9174(2) 0.9003(3) 0.0840(13) Uani 1 1 d . 0
H20A H 0.8292 0.9272 0.8718 0.126 Uiso 1 1 calc R 0
O21 O 0.4969(2) 0.9506(3) 0.8106(4) 0.126(3) Uani 1 1 d . 0
O22 O 0.5224(3) 1.0137(4) 0.7305(4) 0.139(3) Uani 1 1 d . 0
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'
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
O2 Ba1 O6W 114.55(10) . .
O2 Ba1 O4 126.03(7) . .
O6W Ba1 O4 72.58(13) . .
O2 Ba1 O3 68.81(8) . .
O6W Ba1 O3 67.92(11) . .
O4 Ba1 O3 65.65(7) . .
O2 Ba1 O8 159.57(7) . 4_565
O6W Ba1 O8 64.41(10) . 4_565
O4 Ba1 O8 74.03(7) . 4_565
O3 Ba1 O8 124.37(7) . 4_565
O2 Ba1 O7 95.47(8) . 4_565
O6W Ba1 O7 86.71(12) . 4_565
O4 Ba1 O7 138.19(8) . 4_565
O3 Ba1 O7 138.68(7) . 4_565
O8 Ba1 O7 64.25(8) 4_565 4_565
O2 Ba1 O5 123.49(8) . .
O6W Ba1 O5 121.42(10) . .
O4 Ba1 O5 68.14(7) . .
O3 Ba1 O5 126.01(7) . .
O8 Ba1 O5 64.11(7) 4_565 .
O7 Ba1 O5 94.82(7) 4_565 .
O2 Ba1 O1 67.06(8) . .
O6W Ba1 O1 158.90(12) . .
O4 Ba1 O1 124.81(8) . .
O3 Ba1 O1 127.78(7) . .
O8 Ba1 O1 106.29(7) 4_565 .
O7 Ba1 O1 72.27(8) 4_565 .
O5 Ba1 O1 63.86(8) . .
O2 Ba1 O4W 69.40(9) . .
O6W Ba1 O4W 131.35(13) . .
O4 Ba1 O4W 68.88(9) . .
O3 Ba1 O4W 69.79(9) . .
O8 Ba1 O4W 127.89(9) 4_565 .
O7 Ba1 O4W 141.90(9) 4_565 .
O5 Ba1 O4W 68.72(9) . .
O1 Ba1 O4W 69.63(9) . .
O2 Ba1 O3W 59.91(9) . 4_565
O6W Ba1 O3W 66.31(13) . 4_565
O4 Ba1 O3W 134.04(9) . 4_565
O3 Ba1 O3W 80.26(8) . 4_565
O8 Ba1 O3W 104.44(8) 4_565 4_565
O7 Ba1 O3W 59.37(8) 4_565 4_565
O5 Ba1 O3W 153.67(8) . 4_565
O1 Ba1 O3W 100.15(9) . 4_565
O4W Ba1 O3W 127.64(10) . 4_565
O1 C1 N2 125.9(4) . .
O1 C1 N1 125.9(4) . .
N2 C1 N1 108.1(3) . .
N2 C2 N3 113.4(3) . .
N2 C2 H2A 108.9 . .
N3 C2 H2A 108.9 . .
N2 C2 H2B 108.9 . .
N3 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
O2 C3 N4 125.8(3) . .
O2 C3 N3 125.9(3) . .
N4 C3 N3 108.3(3) . .
N5 C4 N4 113.4(3) . .
N5 C4 H4A 108.9 . .
N4 C4 H4A 108.9 . .
N5 C4 H4B 108.9 . .
N4 C4 H4B 108.9 . .
H4A C4 H4B 107.7 . .
O3 C5 N5 126.3(3) . .
O3 C5 N6 125.6(3) . .
N5 C5 N6 108.1(3) . .
N7 C6 N6 113.8(3) . .
N7 C6 H6A 108.8 . .
N6 C6 H6A 108.8 . .
N7 C6 H6B 108.8 . .
N6 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
O4 C7 N8 126.2(3) . .
O4 C7 N7 125.9(3) . .
N8 C7 N7 107.9(3) . .
N9 C8 N8 112.7(3) . .
N9 C8 H8A 109.1 . .
N8 C8 H8A 109.1 . .
N9 C8 H8B 109.1 . .
N8 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
O5 C9 N10 126.4(3) . .
O5 C9 N9 125.4(3) . .
N10 C9 N9 108.2(3) . .
N1 C10 N10 113.8(3) . .
N1 C10 H10A 108.8 . .
N10 C10 H10A 108.8 . .
N1 C10 H10B 108.8 . .
N10 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
N11 C11 N1 115.3(3) . .
N11 C11 C12 103.2(3) . .
N1 C11 C12 103.6(3) . .
N11 C11 H11 111.4 . .
N1 C11 H11 111.4 . .
C12 C11 H11 111.4 . .
N16 C12 N2 115.4(3) . .
N16 C12 C11 103.9(3) . .
N2 C12 C11 102.7(3) . .
N16 C12 H12 111.4 . .
N2 C12 H12 111.4 . .
C11 C12 H12 111.4 . .
N3 C13 N17 115.8(3) . .
N3 C13 C14 103.2(3) . .
N17 C13 C14 103.2(3) . .
N3 C13 H13 111.3 . .
N17 C13 H13 111.3 . .
C14 C13 H13 111.3 . .
N18 C14 N4 114.8(3) . .
N18 C14 C13 102.8(3) . .
N4 C14 C13 102.5(3) . .
N18 C14 H14 112.0 . .
N4 C14 H14 112.0 . .
C13 C14 H14 112.0 . .
N5 C15 N19 114.7(3) . .
N5 C15 C16 102.9(3) . .
N19 C15 C16 103.3(3) . .
N5 C15 H15 111.8 . .
N19 C15 H15 111.8 . .
C16 C15 H15 111.8 . .
N20 C16 N6 115.5(3) . .
N20 C16 C15 103.2(3) . .
N6 C16 C15 103.2(3) . .
N20 C16 H16 111.4 . .
N6 C16 H16 111.4 . .
C15 C16 H16 111.4 . .
N7 C17 N15 115.6(3) . .
N7 C17 C18 102.9(3) . .
N15 C17 C18 102.8(3) . .
N7 C17 H17 111.6 . .
N15 C17 H17 111.6 . .
C18 C17 H17 111.6 . .
N14 C18 N8 115.3(3) . .
N14 C18 C17 103.5(3) . .
N8 C18 C17 103.1(3) . .
N14 C18 H18 111.4 . .
N8 C18 H18 111.4 . .
C17 C18 H18 111.4 . .
N9 C19 N13 115.5(3) . .
N9 C19 C20 102.4(3) . .
N13 C19 C20 103.7(3) . .
N9 C19 H19 111.5 . .
N13 C19 H19 111.5 . .
C20 C19 H19 111.5 . .
N10 C20 N12 114.8(3) . .
N10 C20 C19 103.4(3) . .
N12 C20 C19 102.3(3) . .
N10 C20 H20 111.9 . .
N12 C20 H20 111.9 . .
C19 C20 H20 111.9 . .
O6 C21 N16 126.3(4) . .
O6 C21 N11 125.3(4) . .
N16 C21 N11 108.3(3) . .
N16 C22 N17 113.2(3) . .
N16 C22 H22A 108.9 . .
N17 C22 H22A 108.9 . .
N16 C22 H22B 108.9 . .
N17 C22 H22B 108.9 . .
H22A C22 H22B 107.7 . .
O7 C23 N18 126.3(3) . .
O7 C23 N17 125.3(4) . .
N18 C23 N17 108.3(3) . .
N18 C24 N19 114.2(3) . .
N18 C24 H24A 108.7 . .
N19 C24 H24A 108.7 . .
N18 C24 H24B 108.7 . .
N19 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
O8 C25 N20 125.3(3) . .
O8 C25 N19 126.2(3) . .
N20 C25 N19 108.5(3) . .
N20 C26 N15 113.4(3) . .
N20 C26 H26A 108.9 . .
N15 C26 H26A 108.9 . .
N20 C26 H26B 108.9 . .
N15 C26 H26B 108.9 . .
H26A C26 H26B 107.7 . .
O9 C27 N14 125.9(4) . .
O9 C27 N15 126.2(4) . .
N14 C27 N15 107.9(3) . .
N13 C28 N14 113.9(3) . .
N13 C28 H28A 108.8 . .
N14 C28 H28A 108.8 . .
N13 C28 H28B 108.8 . .
N14 C28 H28B 108.8 . .
H28A C28 H28B 107.7 . .
O10 C29 N13 125.9(4) . .
O10 C29 N12 125.3(4) . .
N13 C29 N12 108.7(3) . .
N11 C30 N12 114.0(3) . .
N11 C30 H30A 108.8 . .
N12 C30 H30A 108.8 . .
N11 C30 H30B 108.8 . .
N12 C30 H30B 108.8 . .
H30A C30 H30B 107.7 . .
C36 C31 C32 120.7(5) . .
C36 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
C33 C32 C31 119.1(5) . .
C33 C32 H32 120.4 . .
C31 C32 H32 120.4 . .
C34 C33 C32 120.8(5) . .
C34 C33 N21 120.0(5) . .
C32 C33 N21 119.2(5) . .
C33 C34 C35 120.3(5) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C34 C35 C36 120.1(5) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
O11 C36 C31 118.2(5) . .
O11 C36 C35 122.8(6) . .
C31 C36 C35 119.0(5) . .
C38 C37 C42 119.1(5) . .
C38 C37 H37 120.5 . .
C42 C37 H37 120.5 . .
C37 C38 C39 119.9(4) . .
C37 C38 H38 120.1 . .
C39 C38 H38 120.1 . .
O12 C39 C40 123.2(4) . .
O12 C39 C38 117.1(4) . .
C40 C39 C38 119.7(4) . .
C39 C40 C41 120.4(5) . .
C39 C40 H40 119.8 . .
C41 C40 H40 119.8 . .
C42 C41 C40 118.8(4) . .
C42 C41 H41 120.6 . .
C40 C41 H41 120.6 . .
C41 C42 C37 122.2(4) . .
C41 C42 N22 118.7(5) . .
C37 C42 N22 119.1(5) . .
C48 C43 C44 122.3(5) . .
C48 C43 N23 119.0(6) . .
C44 C43 N23 118.6(7) . .
C45 C44 C43 118.2(6) . .
C45 C44 H44 120.9 . .
C43 C44 H44 120.9 . .
C44 C45 C46 120.4(6) . .
C44 C45 H45 119.8 . .
C46 C45 H45 119.8 . .
O13 C46 C47 123.0(6) . .
O13 C46 C45 117.2(5) . .
C47 C46 C45 119.8(5) . .
C46 C47 C48 119.7(6) . .
C46 C47 H47 120.1 . .
C48 C47 H47 120.1 . .
C43 C48 C47 119.4(5) . .
C43 C48 H48 120.3 . .
C47 C48 H48 120.3 . .
C50 C49 C54 123.9(6) . .
C50 C49 O20 119.4(6) . .
C54 C49 O20 116.7(5) . .
C49 C50 C51 119.3(7) . .
C49 C50 H50 120.3 . .
C51 C50 H50 120.3 . .
C50 C51 C52 124.2(6) . .
C50 C51 H51 117.9 . .
C52 C51 H51 117.9 . .
C51 C52 N44 120.0(6) . .
C51 C52 C53 117.3(5) . .
N44 C52 C53 122.6(6) . .
C54 C53 C52 115.9(5) . .
C54 C53 H53 122.1 . .
C52 C53 H53 122.1 . .
C49 C54 C53 119.3(5) . .
C49 C54 H54 120.3 . .
C53 C54 H54 120.3 . .
C1 N1 C10 122.4(3) . .
C1 N1 C11 112.5(3) . .
C10 N1 C11 124.2(3) . .
C1 N2 C2 121.9(3) . .
C1 N2 C12 112.8(3) . .
C2 N2 C12 124.5(3) . .
C3 N3 C13 112.8(3) . .
C3 N3 C2 121.7(3) . .
C13 N3 C2 125.3(3) . .
C3 N4 C4 121.8(3) . .
C3 N4 C14 112.2(3) . .
C4 N4 C14 123.5(3) . .
C5 N5 C4 122.2(3) . .
C5 N5 C15 113.2(3) . .
C4 N5 C15 124.4(3) . .
C5 N6 C6 121.7(3) . .
C5 N6 C16 112.4(3) . .
C6 N6 C16 124.8(3) . .
C7 N7 C6 122.2(3) . .
C7 N7 C17 112.7(3) . .
C6 N7 C17 124.6(3) . .
C7 N8 C8 121.7(3) . .
C7 N8 C18 112.5(3) . .
C8 N8 C18 123.2(3) . .
C9 N9 C8 121.1(3) . .
C9 N9 C19 113.2(3) . .
C8 N9 C19 125.6(3) . .
C9 N10 C10 122.5(3) . .
C9 N10 C20 112.6(3) . .
C10 N10 C20 124.7(3) . .
C21 N11 C30 122.9(3) . .
C21 N11 C11 112.3(3) . .
C30 N11 C11 124.8(3) . .
C29 N12 C30 122.6(3) . .
C29 N12 C20 112.6(3) . .
C30 N12 C20 124.1(3) . .
C29 N13 C28 121.8(3) . .
C29 N13 C19 112.4(3) . .
C28 N13 C19 125.4(3) . .
C27 N14 C18 112.8(3) . .
C27 N14 C28 122.5(3) . .
C18 N14 C28 124.8(3) . .
C27 N15 C26 121.2(3) . .
C27 N15 C17 111.6(3) . .
C26 N15 C17 123.5(3) . .
C21 N16 C22 122.5(3) . .
C21 N16 C12 112.1(3) . .
C22 N16 C12 125.4(3) . .
C23 N17 C13 111.8(3) . .
C23 N17 C22 122.5(3) . .
C13 N17 C22 123.0(3) . .
C23 N18 C24 122.9(3) . .
C23 N18 C14 113.0(3) . .
C24 N18 C14 123.6(3) . .
C25 N19 C24 123.0(3) . .
C25 N19 C15 112.4(3) . .
C24 N19 C15 123.8(3) . .
C25 N20 C26 122.1(3) . .
C25 N20 C16 112.4(3) . .
C26 N20 C16 125.1(3) . .
O16 N21 O17 123.3(5) . .
O16 N21 C33 119.3(5) . .
O17 N21 C33 117.4(4) . .
O15 N22 O14 123.5(5) . .
O15 N22 C42 117.8(5) . .
O14 N22 C42 118.7(5) . .
O19 N23 O18 122.0(7) . .
O19 N23 C43 118.6(9) . .
O18 N23 C43 119.3(7) . .
O21 N44 O22 123.7(7) . .
O21 N44 C52 121.5(8) . .
O22 N44 C52 114.8(8) . .
C1 O1 Ba1 136.1(2) . .
C3 O2 Ba1 138.5(2) . .
C5 O3 Ba1 137.0(2) . .
C7 O4 Ba1 137.1(2) . .
C9 O5 Ba1 140.6(2) . .
C23 O7 Ba1 147.4(2) . 4_566
C25 O8 Ba1 144.9(2) . 4_566
C36 O11 H11A 109.5 . .
C39 O12 H12A 109.5 . .
C46 O13 H13A 109.5 . .
C49 O20 H20A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3W Ba1 2.953(3) 4_566
O4W Ba1 2.939(3) .
O6W Ba1 2.778(4) .
Ba1 O2 2.759(3) .
Ba1 O4 2.792(3) .
Ba1 O3 2.804(2) .
Ba1 O8 2.827(2) 4_565
Ba1 O7 2.848(3) 4_565
Ba1 O5 2.859(3) .
Ba1 O1 2.866(3) .
Ba1 O3W 2.953(3) 4_565
C1 O1 1.229(4) .
C1 N2 1.362(5) .
C1 N1 1.369(5) .
C2 N2 1.444(5) .
C2 N3 1.455(5) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C3 O2 1.225(4) .
C3 N4 1.361(5) .
C3 N3 1.363(5) .
C4 N5 1.444(4) .
C4 N4 1.450(5) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C5 O3 1.222(4) .
C5 N5 1.360(5) .
C5 N6 1.374(4) .
C6 N7 1.435(5) .
C6 N6 1.451(4) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O4 1.215(4) .
C7 N8 1.369(5) .
C7 N7 1.374(5) .
C8 N9 1.446(5) .
C8 N8 1.453(4) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C9 O5 1.226(4) .
C9 N10 1.364(5) .
C9 N9 1.367(5) .
C10 N1 1.435(5) .
C10 N10 1.445(5) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C11 N11 1.448(5) .
C11 N1 1.451(5) .
C11 C12 1.548(6) .
C11 H11 0.9900 .
C12 N16 1.449(5) .
C12 N2 1.461(5) .
C12 H12 0.9900 .
C13 N3 1.440(5) .
C13 N17 1.454(5) .
C13 C14 1.553(6) .
C13 H13 0.9900 .
C14 N18 1.448(4) .
C14 N4 1.458(5) .
C14 H14 0.9900 .
C15 N5 1.454(4) .
C15 N19 1.455(5) .
C15 C16 1.553(5) .
C15 H15 0.9900 .
C16 N20 1.454(4) .
C16 N6 1.457(4) .
C16 H16 0.9900 .
C17 N7 1.453(5) .
C17 N15 1.460(5) .
C17 C18 1.552(5) .
C17 H17 0.9900 .
C18 N14 1.441(5) .
C18 N8 1.456(4) .
C18 H18 0.9900 .
C19 N9 1.449(5) .
C19 N13 1.451(5) .
C19 C20 1.565(5) .
C19 H19 0.9900 .
C20 N10 1.448(5) .
C20 N12 1.465(5) .
C20 H20 0.9900 .
C21 O6 1.229(5) .
C21 N16 1.370(5) .
C21 N11 1.378(5) .
C22 N16 1.439(5) .
C22 N17 1.461(5) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C23 O7 1.230(4) .
C23 N18 1.360(5) .
C23 N17 1.371(5) .
C24 N18 1.440(5) .
C24 N19 1.447(5) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O8 1.221(4) .
C25 N20 1.368(5) .
C25 N19 1.368(4) .
C26 N20 1.451(4) .
C26 N15 1.459(5) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C27 O9 1.213(5) .
C27 N14 1.370(5) .
C27 N15 1.376(5) .
C28 N13 1.443(5) .
C28 N14 1.452(5) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C29 O10 1.224(5) .
C29 N13 1.365(5) .
C29 N12 1.367(5) .
C30 N11 1.434(5) .
C30 N12 1.450(5) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 C36 1.380(9) .
C31 C32 1.387(9) .
C31 H31 0.9400 .
C32 C33 1.373(8) .
C32 H32 0.9400 .
C33 C34 1.365(7) .
C33 N21 1.468(7) .
C34 C35 1.378(7) .
C34 H34 0.9400 .
C35 C36 1.390(7) .
C35 H35 0.9400 .
C36 O11 1.344(7) .
C37 C38 1.367(6) .
C37 C42 1.385(7) .
C37 H37 0.9400 .
C38 C39 1.411(7) .
C38 H38 0.9400 .
C39 O12 1.349(5) .
C39 C40 1.378(6) .
C40 C41 1.385(6) .
C40 H40 0.9400 .
C41 C42 1.370(7) .
C41 H41 0.9400 .
C42 N22 1.476(6) .
C43 C48 1.329(9) .
C43 C44 1.381(9) .
C43 N23 1.461(7) .
C44 C45 1.359(8) .
C44 H44 0.9400 .
C45 C46 1.377(9) .
C45 H45 0.9400 .
C46 O13 1.345(6) .
C46 C47 1.367(8) .
C47 C48 1.378(9) .
C47 H47 0.9400 .
C48 H48 0.9400 .
C49 C50 1.291(8) .
C49 C54 1.342(8) .
C49 O20 1.418(7) .
C50 C51 1.332(8) .
C50 H50 0.9400 .
C51 C52 1.354(7) .
C51 H51 0.9400 .
C52 N44 1.435(7) .
C52 C53 1.442(9) .
C53 C54 1.435(9) .
C53 H53 0.9400 .
C54 H54 0.9400 .
N21 O16 1.207(6) .
N21 O17 1.229(7) .
N22 O15 1.212(7) .
N22 O14 1.218(7) .
N23 O19 1.186(10) .
N23 O18 1.242(10) .
N44 O21 1.156(9) .
N44 O22 1.272(9) .
O7 Ba1 2.848(3) 4_566
O8 Ba1 2.827(2) 4_566
O11 H11A 0.8300 .
O12 H12A 0.8300 .
O13 H13A 0.8300 .
O20 H20A 0.8300 .
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 0.500 0.500 0.000 224 72 ' '
2 0.184 0.663 0.029 13 9 ' '
3 0.500 1.000 0.500 225 72 ' '
4 0.816 0.163 0.470 13 9 ' '
5 0.184 0.837 0.529 13 9 ' '
6 0.816 0.337 0.970 13 9 ' '
