#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/30/2013007.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_2013007
loop_
_publ_author_name
'Chantrapromma, Suchada'
'Usman, Anwar'
.
'Fun, Hoong-Kun'
.
_publ_section_title
;
A ternary complex of 18-crown-6-aquabarium(II)bis(o-nitrophenolate), the
18-crown-6-triaquabarium(II)-o-nitrophenolate cation and the o-nitrophenolate
anion
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m531
_journal_page_last               m533
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
;
[Ba (C12 H24 O6) (C6 H4 N O3) (H2 O)3] (C6 H4 N O3) [Ba (C12 H24 O6) (C6 H4 N
O3)2 (H2 O)]
;
_chemical_formula_moiety
'C18 H34 Ba N O12 + , C6 H4 N O3 - , C24 H34 Ba N2 O13'
_chemical_formula_sum            'C48 H72 Ba2 N4 O28'
_chemical_formula_weight         1427.78
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.9362(2)
_cell_angle_beta                 109.7546(7)
_cell_angle_gamma                108.8642(7)
_cell_formula_units_Z            2
_cell_length_a                   13.7492(3)
_cell_length_b                   14.9672(3)
_cell_length_c                   16.8669(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2969.60(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.597
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2013007
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ba1 0.00994(2) -0.022354(19) 0.250290(16) 0.02284(11) Uani d . 1 . . Ba
Ba2 -0.03274(2) 0.414640(19) 0.243444(17) 0.02569(11) Uani d . 1 . . Ba
N1 0.2253(4) 0.2357(4) 0.4262(3) 0.0406(11) Uani d . 1 . . N
N2 -0.2356(5) 0.0141(4) 0.0846(3) 0.0518(14) Uani d . 1 . . N
N3 -0.3297(5) 0.4673(4) 0.0473(3) 0.0506(14) Uani d . 1 . . N
N4 0.3601(4) 0.7976(4) 0.4740(3) 0.0451(12) Uani d . 1 . . N
O1 0.0163(3) -0.0789(3) 0.4117(2) 0.0365(8) Uani d . 1 . . O
O2 0.2255(3) 0.0223(3) 0.4003(2) 0.0355(8) Uani d . 1 . . O
O3 0.1996(3) -0.0557(3) 0.2311(2) 0.0418(9) Uani d . 1 . . O
O4 0.0147(4) -0.0765(3) 0.0811(2) 0.0422(9) Uani d . 1 . . O
O5 -0.1939(3) -0.1764(3) 0.0924(2) 0.0385(9) Uani d . 1 . . O
O6 -0.1802(3) -0.1921(3) 0.2572(2) 0.0395(9) Uani d . 1 . . O
O7 0.0108(3) -0.2130(3) 0.2371(3) 0.0482(10) Uani d . 1 . . O
H1W1 -0.0451 -0.2647 0.1931 0.072 Uiso d R 1 . . H
H2W1 0.0673 -0.2218 0.2770 0.072 Uiso d R 1 . . H
O8 0.1372(3) 0.1474(3) 0.2358(3) 0.0453(10) Uani d . 1 . . O
O9 0.1270(4) 0.1724(3) 0.3930(3) 0.0478(10) Uani d . 1 . . O
O10 0.2683(4) 0.2850(4) 0.5031(3) 0.0682(14) Uani d . 1 . . O
O11 -0.1345(3) 0.0555(3) 0.2759(3) 0.0436(9) Uani d . 1 . . O
O12 -0.1355(4) 0.0366(3) 0.1152(3) 0.0512(10) Uani d . 1 . . O
O13 -0.2894(6) -0.0031(6) 0.0067(4) 0.106(3) Uani d . 1 . . O
O14 -0.0341(3) 0.3823(3) 0.4055(2) 0.0375(9) Uani d . 1 . . O
O15 0.1715(3) 0.4434(3) 0.3871(2) 0.0364(8) Uani d . 1 . . O
O16 0.1746(3) 0.4587(3) 0.2256(2) 0.0364(8) Uani d . 1 . . O
O17 -0.0278(3) 0.3499(3) 0.0772(2) 0.0353(8) Uani d . 1 . . O
O18 -0.2357(3) 0.3064(3) 0.0921(2) 0.0358(8) Uani d . 1 . . O
O19 -0.2324(3) 0.2854(3) 0.2528(3) 0.0424(9) Uani d . 1 . . O
O20 -0.0166(4) 0.2386(3) 0.2406(3) 0.0504(11) Uani d . 1 . . O
H1W2 -0.0788 0.1838 0.2252 0.076 Uiso d R 1 . . H
H2W2 0.0510 0.2349 0.2549 0.076 Uiso d R 1 . . H
O21 -0.1538(4) 0.5488(4) 0.2217(3) 0.0658(14) Uani d . 1 . . O
O22 -0.2441(5) 0.5154(4) 0.0416(3) 0.0694(14) Uani d . 1 . . O
O23 -0.4053(5) 0.3967(4) -0.0149(3) 0.0827(18) Uani d . 1 . . O
O24 0.0079(3) 0.5676(3) 0.1566(2) 0.0409(9) Uani d . 1 . . O
H1W3 -0.0314 0.6059 0.1522 0.061 Uiso d R 1 . . H
H2W3 0.0598 0.5770 0.1339 0.061 Uiso d R 1 . . H
O25 0.0383(3) 0.6025(3) 0.3634(2) 0.0389(9) Uani d . 1 . . O
H1W4 -0.0034 0.6385 0.3519 0.058 Uiso d R 1 . . H
H2W4 0.1022 0.6252 0.4125 0.058 Uiso d R 1 . . H
O26 0.1824(3) 0.7160(3) 0.2995(3) 0.0423(9) Uani d . 1 . . O
O27 0.2708(4) 0.7563(4) 0.4771(3) 0.0726(16) Uani d . 1 . . O
O28 0.4388(4) 0.8640(5) 0.5382(3) 0.0865(18) Uani d . 1 . . O
C1 0.1213(5) -0.0735(5) 0.4741(4) 0.0432(14) Uani d . 1 . . C
H1A 0.1354 -0.1304 0.4548 0.052 Uiso calc R 1 . . H
H1B 0.1184 -0.0726 0.5308 0.052 Uiso calc R 1 . . H
C2 0.2131(5) 0.0184(5) 0.4809(3) 0.0447(14) Uani d . 1 . . C
H2A 0.1980 0.0744 0.5009 0.054 Uiso calc R 1 . . H
H2B 0.2838 0.0241 0.5248 0.054 Uiso calc R 1 . . H
C3 0.2910(4) -0.0295(4) 0.3835(4) 0.0395(13) Uani d . 1 . . C
H3A 0.2522 -0.0991 0.3752 0.047 Uiso calc R 1 . . H
H3B 0.3633 -0.0058 0.4331 0.047 Uiso calc R 1 . . H
C4 0.3080(5) -0.0130(5) 0.3029(4) 0.0428(13) Uani d . 1 . . C
H4A 0.3429 0.0568 0.3097 0.051 Uiso calc R 1 . . H
H4B 0.3564 -0.0438 0.2926 0.051 Uiso calc R 1 . . H
C5 0.2035(6) -0.0586(5) 0.1473(4) 0.0538(17) Uani d . 1 . . C
H5A 0.2573 -0.0856 0.1426 0.065 Uiso calc R 1 . . H
H5B 0.2284 0.0076 0.1414 0.065 Uiso calc R 1 . . H
C6 0.0948(5) -0.1177(5) 0.0783(4) 0.0492(15) Uani d . 1 . . C
H6A 0.0696 -0.1838 0.0845 0.059 Uiso calc R 1 . . H
H6B 0.0999 -0.1215 0.0221 0.059 Uiso calc R 1 . . H
C7 -0.0956(5) -0.1236(5) 0.0055(4) 0.0470(15) Uani d . 1 . . C
H7A -0.1297 -0.0763 -0.0037 0.056 Uiso calc R 1 . . H
H7B -0.0851 -0.1450 -0.0469 0.056 Uiso calc R 1 . . H
C8 -0.1698(6) -0.2075(5) 0.0200(4) 0.0518(16) Uani d . 1 . . C
H8A -0.2394 -0.2408 -0.0322 0.062 Uiso calc R 1 . . H
H8B -0.1344 -0.2535 0.0318 0.062 Uiso calc R 1 . . H
C9 -0.2757(5) -0.2570(4) 0.1039(4) 0.0463(14) Uani d . 1 . . C
H9A -0.2517 -0.3112 0.1061 0.056 Uiso calc R 1 . . H
H9B -0.3479 -0.2797 0.0543 0.056 Uiso calc R 1 . . H
C10 -0.2879(4) -0.2249(4) 0.1865(4) 0.0394(12) Uani d . 1 . . C
H10A -0.3141 -0.1720 0.1841 0.047 Uiso calc R 1 . . H
H10B -0.3421 -0.2793 0.1945 0.047 Uiso calc R 1 . . H
C11 -0.1827(5) -0.1704(5) 0.3411(4) 0.0428(14) Uani d . 1 . . C
H11A -0.2451 -0.2223 0.3434 0.051 Uiso calc R 1 . . H
H11B -0.1924 -0.1092 0.3524 0.051 Uiso calc R 1 . . H
C12 -0.0727(5) -0.1618(5) 0.4091(4) 0.0409(13) Uani d . 1 . . C
H12A -0.0757 -0.1548 0.4662 0.049 Uiso calc R 1 . . H
H12B -0.0599 -0.2208 0.3944 0.049 Uiso calc R 1 . . H
C13 -0.2445(2) 0.0316(3) 0.2310(2) 0.0355(11) Uani d G 1 . . C
C14 -0.3076(3) 0.0297(3) 0.28049(19) 0.0488(15) Uani d G 1 . . C
H14 -0.2722 0.0484 0.3414 0.059 Uiso calc R 1 . . H
C15 -0.4236(3) 0.0001(4) 0.2390(3) 0.071(2) Uani d G 1 . . C
H15 -0.4658 -0.0012 0.2721 0.085 Uiso calc R 1 . . H
C16 -0.4765(2) -0.0278(4) 0.1480(3) 0.078(3) Uani d G 1 . . C
H16 -0.5541 -0.0476 0.1202 0.094 Uiso calc R 1 . . H
C17 -0.4133(3) -0.0260(3) 0.0985(2) 0.0565(17) Uani d G 1 . . C
H17 -0.4487 -0.0446 0.0376 0.068 Uiso calc R 1 . . H
C18 -0.2973(3) 0.0037(3) 0.1400(2) 0.0384(12) Uani d G 1 . . C
C19 0.2466(2) 0.2082(2) 0.2851(2) 0.0353(11) Uani d G 1 . . C
C20 0.3160(3) 0.2276(3) 0.2404(2) 0.0481(15) Uani d G 1 . . C
H20 0.2871 0.1982 0.1805 0.058 Uiso calc R 1 . . H
C21 0.4287(3) 0.2910(4) 0.2852(3) 0.065(2) Uani d G 1 . . C
H21 0.4752 0.3040 0.2553 0.078 Uiso calc R 1 . . H
C22 0.4720(2) 0.3350(4) 0.3747(3) 0.078(3) Uani d G 1 . . C
H22 0.5474 0.3774 0.4047 0.094 Uiso calc R 1 . . H
C23 0.4026(3) 0.3155(3) 0.4194(2) 0.0596(18) Uani d G 1 . . C
H23 0.4316 0.3450 0.4793 0.072 Uiso calc R 1 . . H
C24 0.2899(3) 0.2521(3) 0.3746(2) 0.0355(11) Uani d G 1 . . C
C25 0.0650(5) 0.3876(5) 0.4694(4) 0.0475(15) Uani d . 1 . . C
H25A 0.0722 0.3253 0.4578 0.057 Uiso calc R 1 . . H
H25B 0.0626 0.4005 0.5265 0.057 Uiso calc R 1 . . H
C26 0.1658(5) 0.4690(5) 0.4696(4) 0.0470(15) Uani d . 1 . . C
H26A 0.1573 0.5310 0.4781 0.056 Uiso calc R 1 . . H
H26B 0.2343 0.4759 0.5168 0.056 Uiso calc R 1 . . H
C27 0.2698(5) 0.5131(4) 0.3826(4) 0.0434(13) Uani d . 1 . . C
H27A 0.3372 0.5223 0.4323 0.052 Uiso calc R 1 . . H
H27B 0.2640 0.5761 0.3841 0.052 Uiso calc R 1 . . H
C28 0.2764(5) 0.4740(4) 0.2997(4) 0.0407(13) Uani d . 1 . . C
H28A 0.3412 0.5201 0.2951 0.049 Uiso calc R 1 . . H
H28B 0.2853 0.4123 0.2995 0.049 Uiso calc R 1 . . H
C29 0.1711(6) 0.4117(5) 0.1450(4) 0.0503(16) Uani d . 1 . . C
H29A 0.1650 0.3451 0.1440 0.060 Uiso calc R 1 . . H
H29B 0.2401 0.4470 0.1392 0.060 Uiso calc R 1 . . H
C30 0.0742(5) 0.4096(5) 0.0716(4) 0.0409(13) Uani d . 1 . . C
H30A 0.0779 0.4758 0.0741 0.049 Uiso calc R 1 . . H
H30B 0.0752 0.3824 0.0163 0.049 Uiso calc R 1 . . H
C31 -0.1273(6) 0.3452(5) 0.0085(3) 0.0448(14) Uani d . 1 . . C
H31A -0.1255 0.3258 -0.0481 0.054 Uiso calc R 1 . . H
H31B -0.1311 0.4092 0.0158 0.054 Uiso calc R 1 . . H
C32 -0.2258(5) 0.2733(5) 0.0128(4) 0.0473(15) Uani d . 1 . . C
H32A -0.2931 0.2637 -0.0370 0.057 Uiso calc R 1 . . H
H32B -0.2185 0.2107 0.0103 0.057 Uiso calc R 1 . . H
C33 -0.3306(5) 0.2357(4) 0.0983(4) 0.0474(14) Uani d . 1 . . C
H33A -0.3241 0.1727 0.0934 0.057 Uiso calc R 1 . . H
H33B -0.3994 0.2274 0.0506 0.057 Uiso calc R 1 . . H
C34 -0.3351(5) 0.2696(5) 0.1840(4) 0.0466(14) Uani d . 1 . . C
H34A -0.3472 0.3301 0.1873 0.056 Uiso calc R 1 . . H
H34B -0.3971 0.2204 0.1893 0.056 Uiso calc R 1 . . H
C35 -0.2347(5) 0.3011(5) 0.3367(4) 0.0460(14) Uani d . 1 . . C
H35A -0.2999 0.2496 0.3360 0.055 Uiso calc R 1 . . H
H35B -0.2394 0.3638 0.3532 0.055 Uiso calc R 1 . . H
C36 -0.1304(6) 0.3003(5) 0.4001(4) 0.0487(15) Uani d . 1 . . C
H36A -0.1327 0.3054 0.4574 0.058 Uiso calc R 1 . . H
H36B -0.1239 0.2390 0.3815 0.058 Uiso calc R 1 . . H
C37 -0.2601(2) 0.5343(3) 0.2081(2) 0.0407(13) Uani d G 1 . . C
C38 -0.2836(3) 0.5573(3) 0.2804(2) 0.0502(15) Uani d G 1 . . C
H38 -0.2255 0.5853 0.3361 0.060 Uiso calc R 1 . . H
C39 -0.3939(4) 0.5386(4) 0.2693(3) 0.066(2) Uani d G 1 . . C
H39 -0.4096 0.5540 0.3177 0.079 Uiso calc R 1 . . H
C40 -0.4807(3) 0.4968(4) 0.1860(3) 0.079(3) Uani d G 1 . . C
H40 -0.5545 0.4842 0.1786 0.095 Uiso calc R 1 . . H
C41 -0.4572(3) 0.4737(3) 0.1137(2) 0.0585(18) Uani d G 1 . . C
H41 -0.5153 0.4457 0.0579 0.070 Uiso calc R 1 . . H
C42 -0.3469(3) 0.4925(3) 0.1247(2) 0.0398(13) Uani d G 1 . . C
C43 0.2894(2) 0.7333(3) 0.3130(2) 0.0340(11) Uani d G 1 . . C
C44 0.3127(3) 0.7111(3) 0.24047(18) 0.0506(15) Uani d G 1 . . C
H44 0.2545 0.6836 0.1847 0.061 Uiso calc R 1 . . H
C45 0.4229(4) 0.7300(4) 0.2512(3) 0.076(2) Uani d G 1 . . C
H45 0.4385 0.7152 0.2027 0.091 Uiso calc R 1 . . H
C46 0.5099(3) 0.7712(4) 0.3345(3) 0.074(2) Uani d G 1 . . C
H46 0.5836 0.7838 0.3417 0.089 Uiso calc R 1 . . H
C47 0.4866(2) 0.7934(4) 0.4071(2) 0.0545(17) Uani d G 1 . . C
H47 0.5447 0.8209 0.4628 0.065 Uiso calc R 1 . . H
C48 0.3763(3) 0.7744(3) 0.39634(19) 0.0365(12) Uani d G 1 . . C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba1 0.02353(17) 0.02290(16) 0.02523(16) 0.01037(12) 0.01214(12) 0.00759(11)
Ba2 0.03054(19) 0.02262(16) 0.02452(16) 0.00905(13) 0.01297(12) 0.00757(11)
N1 0.044(3) 0.042(3) 0.039(2) 0.018(2) 0.017(2) 0.018(2)
N2 0.074(4) 0.058(4) 0.039(3) 0.042(3) 0.022(3) 0.023(2)
N3 0.055(4) 0.047(3) 0.046(3) 0.030(3) 0.008(3) 0.011(2)
N4 0.044(3) 0.044(3) 0.046(3) 0.016(2) 0.018(2) 0.014(2)
O1 0.034(2) 0.046(2) 0.0339(19) 0.0151(18) 0.0165(16) 0.0204(17)
O2 0.038(2) 0.040(2) 0.0349(19) 0.0186(18) 0.0167(16) 0.0155(16)
O3 0.032(2) 0.054(3) 0.043(2) 0.0161(19) 0.0209(17) 0.0119(18)
O4 0.053(3) 0.046(2) 0.0326(19) 0.022(2) 0.0221(18) 0.0062(17)
O5 0.047(2) 0.029(2) 0.0335(19) 0.0088(18) 0.0172(17) 0.0057(15)
O6 0.0276(19) 0.042(2) 0.042(2) 0.0031(17) 0.0187(16) 0.0074(17)
O7 0.041(2) 0.034(2) 0.075(3) 0.0168(19) 0.026(2) 0.019(2)
O8 0.046(2) 0.033(2) 0.045(2) 0.0028(18) 0.0185(19) 0.0074(17)
O9 0.044(2) 0.053(3) 0.056(3) 0.016(2) 0.031(2) 0.023(2)
O10 0.074(4) 0.084(4) 0.038(2) 0.022(3) 0.024(2) 0.009(2)
O11 0.032(2) 0.054(3) 0.048(2) 0.022(2) 0.0151(18) 0.0152(19)
O12 0.053(3) 0.049(3) 0.054(3) 0.019(2) 0.026(2) 0.015(2)
O13 0.103(5) 0.202(8) 0.051(3) 0.097(6) 0.034(3) 0.058(4)
O14 0.045(2) 0.041(2) 0.0332(19) 0.0167(19) 0.0217(17) 0.0183(16)
O15 0.041(2) 0.037(2) 0.0291(18) 0.0118(18) 0.0162(16) 0.0090(15)
O16 0.038(2) 0.041(2) 0.0367(19) 0.0189(18) 0.0194(17) 0.0119(16)
O17 0.048(2) 0.035(2) 0.0286(17) 0.0206(18) 0.0171(16) 0.0111(15)
O18 0.036(2) 0.029(2) 0.0340(19) 0.0080(17) 0.0113(16) 0.0069(15)
O19 0.032(2) 0.054(3) 0.044(2) 0.0121(19) 0.0208(18) 0.0191(19)
O20 0.055(3) 0.024(2) 0.077(3) 0.0161(19) 0.031(2) 0.0160(19)
O21 0.032(2) 0.100(4) 0.054(3) 0.027(3) 0.011(2) 0.002(3)
O22 0.077(4) 0.074(4) 0.070(3) 0.033(3) 0.042(3) 0.018(3)
O23 0.073(4) 0.068(4) 0.065(3) 0.033(3) -0.014(3) -0.012(3)
O24 0.046(2) 0.037(2) 0.047(2) 0.0191(19) 0.0255(19) 0.0088(17)
O25 0.034(2) 0.041(2) 0.0360(19) 0.0105(17) 0.0110(16) 0.0121(16)
O26 0.0226(19) 0.042(2) 0.052(2) 0.0057(17) 0.0086(17) 0.0147(18)
O27 0.042(3) 0.091(4) 0.053(3) -0.011(3) 0.025(2) 0.001(3)
O28 0.058(3) 0.097(5) 0.054(3) -0.001(3) 0.009(3) -0.013(3)
C1 0.033(3) 0.051(4) 0.038(3) 0.010(3) 0.008(2) 0.022(3)
C2 0.043(3) 0.052(4) 0.028(3) 0.011(3) 0.008(2) 0.013(2)
C3 0.024(3) 0.038(3) 0.050(3) 0.013(2) 0.006(2) 0.011(2)
C4 0.026(3) 0.046(3) 0.059(4) 0.014(3) 0.021(3) 0.013(3)
C5 0.054(4) 0.065(4) 0.057(4) 0.022(3) 0.042(3) 0.013(3)
C6 0.050(4) 0.058(4) 0.046(3) 0.023(3) 0.029(3) 0.003(3)
C7 0.052(4) 0.059(4) 0.028(3) 0.019(3) 0.019(3) 0.009(3)
C8 0.058(4) 0.046(4) 0.033(3) 0.010(3) 0.014(3) -0.006(3)
C9 0.049(4) 0.026(3) 0.046(3) 0.002(3) 0.013(3) 0.002(2)
C10 0.031(3) 0.032(3) 0.051(3) 0.006(2) 0.017(2) 0.013(2)
C11 0.036(3) 0.050(4) 0.047(3) 0.009(3) 0.031(3) 0.016(3)
C12 0.042(3) 0.051(4) 0.044(3) 0.017(3) 0.029(3) 0.029(3)
C13 0.034(3) 0.028(3) 0.049(3) 0.013(2) 0.020(2) 0.017(2)
C14 0.053(4) 0.057(4) 0.045(3) 0.022(3) 0.026(3) 0.024(3)
C15 0.039(4) 0.090(6) 0.091(6) 0.018(4) 0.037(4) 0.035(5)
C16 0.016(3) 0.082(6) 0.107(7) 0.004(3) 0.004(4) 0.034(5)
C17 0.046(4) 0.053(4) 0.051(4) 0.012(3) 0.003(3) 0.021(3)
C18 0.040(3) 0.034(3) 0.046(3) 0.017(3) 0.018(3) 0.018(2)
C19 0.035(3) 0.027(3) 0.048(3) 0.010(2) 0.021(2) 0.019(2)
C20 0.055(4) 0.049(4) 0.054(4) 0.021(3) 0.035(3) 0.024(3)
C21 0.047(4) 0.081(5) 0.082(5) 0.020(4) 0.043(4) 0.040(4)
C22 0.026(3) 0.098(7) 0.078(5) -0.006(4) 0.012(3) 0.025(5)
C23 0.043(4) 0.065(5) 0.052(4) 0.006(3) 0.012(3) 0.016(3)
C24 0.035(3) 0.037(3) 0.040(3) 0.015(2) 0.017(2) 0.020(2)
C25 0.050(4) 0.064(4) 0.035(3) 0.023(3) 0.021(3) 0.026(3)
C26 0.047(4) 0.058(4) 0.026(3) 0.015(3) 0.010(2) 0.009(3)
C27 0.035(3) 0.038(3) 0.042(3) 0.001(3) 0.011(2) 0.011(2)
C28 0.030(3) 0.045(3) 0.045(3) 0.011(3) 0.014(2) 0.019(3)
C29 0.057(4) 0.062(4) 0.053(4) 0.035(4) 0.036(3) 0.018(3)
C30 0.053(4) 0.048(3) 0.038(3) 0.024(3) 0.033(3) 0.016(2)
C31 0.062(4) 0.053(4) 0.026(3) 0.031(3) 0.017(3) 0.014(2)
C32 0.054(4) 0.043(4) 0.033(3) 0.014(3) 0.013(3) 0.001(2)
C33 0.044(4) 0.036(3) 0.056(4) 0.011(3) 0.017(3) 0.015(3)
C34 0.040(3) 0.042(3) 0.065(4) 0.014(3) 0.028(3) 0.024(3)
C35 0.039(3) 0.053(4) 0.050(3) 0.012(3) 0.028(3) 0.014(3)
C36 0.065(4) 0.048(4) 0.042(3) 0.016(3) 0.036(3) 0.021(3)
C37 0.029(3) 0.041(3) 0.046(3) 0.013(3) 0.010(2) 0.010(2)
C38 0.042(4) 0.049(4) 0.059(4) 0.015(3) 0.021(3) 0.019(3)
C39 0.067(5) 0.078(5) 0.081(5) 0.033(4) 0.052(4) 0.041(4)
C40 0.030(4) 0.105(7) 0.107(7) 0.022(4) 0.033(4) 0.046(6)
C41 0.029(3) 0.052(4) 0.076(5) 0.006(3) 0.006(3) 0.025(3)
C42 0.027(3) 0.026(3) 0.060(4) 0.010(2) 0.010(2) 0.016(2)
C43 0.028(3) 0.029(3) 0.046(3) 0.010(2) 0.014(2) 0.019(2)
C44 0.045(4) 0.063(4) 0.042(3) 0.018(3) 0.017(3) 0.016(3)
C45 0.089(6) 0.091(6) 0.079(5) 0.041(5) 0.063(5) 0.033(5)
C46 0.033(4) 0.103(7) 0.086(5) 0.021(4) 0.032(4) 0.017(5)
C47 0.027(3) 0.066(5) 0.057(4) 0.013(3) 0.009(3) 0.015(3)
C48 0.036(3) 0.032(3) 0.046(3) 0.016(2) 0.018(2) 0.018(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ba1 O8 . 2.676(4) ?
Ba1 O11 . 2.725(4) ?
Ba1 O7 . 2.836(4) ?
Ba1 O4 . 2.886(4) ?
Ba1 O3 . 2.919(4) ?
Ba1 O12 . 2.930(5) ?
Ba1 O1 . 2.943(3) ?
Ba1 O2 . 2.969(4) ?
Ba1 O9 . 3.048(5) ?
Ba1 O6 . 3.048(4) ?
Ba1 O5 . 3.057(4) ?
Ba2 O20 . 2.710(4) ?
Ba2 O18 . 2.836(4) ?
Ba2 O16 . 2.841(4) ?
Ba2 O14 . 2.846(3) ?
Ba2 O17 . 2.868(3) ?
Ba2 O19 . 2.871(4) ?
Ba2 O25 . 2.876(4) ?
Ba2 O15 . 2.877(4) ?
Ba2 O24 . 2.890(4) ?
Ba2 O21 . 2.982(5) ?
N1 O10 . 1.230(6) ?
N1 O9 . 1.245(6) ?
N1 C24 . 1.431(5) ?
N2 O12 . 1.203(7) ?
N2 O13 . 1.211(7) ?
N2 C18 . 1.451(6) ?
N3 O22 . 1.209(8) ?
N3 O23 . 1.242(7) ?
N3 C42 . 1.427(6) ?
N4 O27 . 1.206(6) ?
N4 O28 . 1.244(7) ?
N4 C48 . 1.417(6) ?
O1 C12 . 1.416(6) ?
O1 C1 . 1.440(6) ?
O2 C3 . 1.433(6) ?
O2 C2 . 1.434(7) yes
O3 C5 . 1.428(7) ?
O3 C4 . 1.431(7) ?
O4 C6 . 1.435(7) ?
O4 C7 . 1.475(7) ?
O5 C8 . 1.425(7) ?
O5 C9 . 1.446(7) ?
O6 C11 . 1.423(6) ?
O6 C10 . 1.425(6) ?
O7 H1W1 . 0.9000 ?
O7 H2W1 . 0.9001 ?
O8 C19 . 1.358(5) ?
O11 C13 . 1.337(4) ?
O14 C25 . 1.392(7) ?
O14 C36 . 1.452(7) ?
O15 C26 . 1.426(6) ?
O15 C27 . 1.449(7) ?
O16 C29 . 1.420(7) ?
O16 C28 . 1.450(6) ?
O17 C31 . 1.437(7) ?
O17 C30 . 1.442(7) ?
O18 C32 . 1.427(7) ?
O18 C33 . 1.436(7) ?
O19 C34 . 1.413(7) ?
O19 C35 . 1.416(7) ?
O20 H1W2 . 0.9002 ?
O20 H2W2 . 0.9000 ?
O21 C37 . 1.338(5) ?
O24 H1W3 . 0.9001 ?
O24 H2W3 . 0.8999 ?
O25 H1W4 . 0.9000 ?
O25 H2W4 . 0.9001 ?
O26 C43 . 1.340(4) ?
C1 C2 . 1.495(8) yes
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.494(8) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.433(9) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 C8 . 1.450(9) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.493(8) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.510(8) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.3900 ?
C13 C18 . 1.3900 ?
C14 C15 . 1.3900 ?
C14 H14 . 0.9300 ?
C15 C16 . 1.3900 ?
C15 H15 . 0.9300 ?
C16 C17 . 1.3900 ?
C16 H16 . 0.9300 ?
C17 C18 . 1.3900 ?
C17 H17 . 0.9300 ?
C19 C20 . 1.3900 ?
C19 C24 . 1.3900 ?
C20 C21 . 1.3900 ?
C20 H20 . 0.9300 ?
C21 C22 . 1.3900 ?
C21 H21 . 0.9300 ?
C22 C23 . 1.3900 ?
C22 H22 . 0.9300 ?
C23 C24 . 1.3900 ?
C23 H23 . 0.9300 ?
C25 C26 . 1.520(9) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 C28 . 1.483(8) ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
C29 C30 . 1.468(8) ?
C29 H29A . 0.9700 ?
C29 H29B . 0.9700 ?
C30 H30A . 0.9700 ?
C30 H30B . 0.9700 ?
C31 C32 . 1.463(9) ?
C31 H31A . 0.9700 ?
C31 H31B . 0.9700 ?
C32 H32A . 0.9700 ?
C32 H32B . 0.9700 ?
C33 C34 . 1.494(8) ?
C33 H33A . 0.9700 ?
C33 H33B . 0.9700 ?
C34 H34A . 0.9700 ?
C34 H34B . 0.9700 ?
C35 C36 . 1.476(9) ?
C35 H35A . 0.9700 ?
C35 H35B . 0.9700 ?
C36 H36A . 0.9700 ?
C36 H36B . 0.9700 ?
C37 C38 . 1.3900 ?
C37 C42 . 1.3900 ?
C38 C39 . 1.3900 ?
C38 H38 . 0.9300 ?
C39 C40 . 1.3900 ?
C39 H39 . 0.9300 ?
C40 C41 . 1.3900 ?
C40 H40 . 0.9300 ?
C41 C42 . 1.3900 ?
C41 H41 . 0.9300 ?
C43 C44 . 1.3900 ?
C43 C48 . 1.3900 ?
C44 C45 . 1.3900 ?
C44 H44 . 0.9300 ?
C45 C46 . 1.3900 ?
C45 H45 . 0.9300 ?
C46 C47 . 1.3900 ?
C46 H46 . 0.9300 ?
C47 C48 . 1.3900 ?
C47 H47 . 0.9300 ?