#------------------------------------------------------------------------------
#$Date: 2019-11-07 12:44:57 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223448 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/34/2213495.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2213495
loop_
_publ_author_name
'S. Natarajan'
'S. A. Martin Britto Dhas'
'J. Suresh'
'R. V. Krishnakumar'
_publ_section_title
;
 Poly[triaquatri-μ-hippurato-hippuratodibarium]
;
_journal_coeditor_code           OM2113
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1408
_journal_page_last               m1410
_journal_paper_doi               10.1107/S1600536807017722
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ba (C9 H8 N O3)2 (H2 O)1.5]'
_chemical_formula_moiety         'C18 H19 Ba N2 O7.5'
_chemical_formula_sum            'C18 H19 Ba N2 O7.5'
_chemical_formula_weight         520.68
_chemical_name_systematic
;
Poly[triaquatri-μ-hippurato-hippuratodibarium]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                75.974(8)
_cell_angle_beta                 88.987(9)
_cell_angle_gamma                84.435(6)
_cell_formula_units_Z            4
_cell_length_a                   8.6447(7)
_cell_length_b                   11.0825(4)
_cell_length_c                   21.0332(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1945.8(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius MACH3 four-circle'
_diffrn_measurement_method       ω
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8368
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.087
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1238
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.460
_refine_diff_density_min         -2.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         6866
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0768P)²+1.3028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                6118
_reflns_number_total             6866
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om2113.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 

2019-11-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C36 H38 Ba2 N4 O15'
_cod_original_formula_weight         1041.37
_cod_original_formula_moiety         'C36 H38 Ba2 N4 O15'
_cod_original_formula_iupac          '[Ba2 (C9 H8 N O3)4 (H2 O)3]'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1945.76(19)
_cod_database_code               2213495
_cod_database_fobs_code          2213495
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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
Ba Ba1 0.26429(2) 0.439869(17) 0.524939(9) 0.01998(9) Uani d . 1
Ba Ba2 -0.06200(2) 0.205893(17) 0.437049(9) 0.02093(9) Uani d . 1
C C11 0.0554(4) 0.4764(3) 0.36587(17) 0.0253(7) Uani d . 1
C C12 0.1448(5) 0.5861(4) 0.33462(18) 0.0326(8) Uani d . 1
H H12A 0.0986 0.6590 0.3483 0.039 Uiso calc R 1
H H12B 0.2505 0.5687 0.3514 0.039 Uiso calc R 1
C C13 0.0478(5) 0.7000(4) 0.22683(19) 0.0321(8) Uani d . 1
C C14 0.0668(5) 0.7313(4) 0.1536(2) 0.0396(10) Uani d . 1
C C15 -0.0552(7) 0.7982(6) 0.1163(2) 0.0651(16) Uani d . 1
H H15 -0.1457 0.8218 0.1366 0.078 Uiso calc R 1
C C16 -0.0450(8) 0.8311(7) 0.0484(3) 0.079(2) Uani d . 1
H H16 -0.1290 0.8759 0.0236 0.095 Uiso calc R 1
C C17 0.0855(8) 0.7986(7) 0.0182(2) 0.077(2) Uani d . 1
H H17 0.0909 0.8189 -0.0273 0.093 Uiso calc R 1
C C18 0.2093(8) 0.7360(7) 0.0549(3) 0.0762(19) Uani d . 1
H H18 0.3003 0.7150 0.0341 0.091 Uiso calc R 1
C C19 0.2021(6) 0.7028(6) 0.1228(2) 0.0573(14) Uani d . 1
H H19 0.2884 0.6615 0.1473 0.069 Uiso calc R 1
C C21 0.5337(4) 0.3469(3) 0.39227(18) 0.0245(7) Uani d . 1
C C22 0.5066(5) 0.3074(4) 0.32942(18) 0.0358(9) Uani d . 1
H H22A 0.5211 0.2169 0.3388 0.043 Uiso calc R 1
H H22B 0.3992 0.3327 0.3160 0.043 Uiso calc R 1
C C23 0.5509(5) 0.4423(4) 0.2228(2) 0.0429(11) Uani d . 1
C C24 0.6502(6) 0.4726(4) 0.1633(2) 0.0427(10) Uani d . 1
C C25 0.8083(7) 0.4578(6) 0.1664(3) 0.0695(17) Uani d . 1
H H25 0.8596 0.4277 0.2064 0.083 Uiso calc R 1
C C26 0.8917(8) 0.4887(7) 0.1082(3) 0.092(2) Uani d . 1
H H26 0.9998 0.4801 0.1098 0.110 Uiso calc R 1
C C27 0.8174(9) 0.5315(7) 0.0489(3) 0.086(2) Uani d . 1
H H27 0.8751 0.5504 0.0106 0.103 Uiso calc R 1
C C28 0.6611(9) 0.5462(9) 0.0458(3) 0.099(3) Uani d . 1
H H28 0.6103 0.5761 0.0056 0.118 Uiso calc R 1
C C29 0.5774(8) 0.5166(7) 0.1029(3) 0.083(2) Uani d . 1
H H29 0.4694 0.5263 0.1008 0.100 Uiso calc R 1
C C31 0.1174(4) 0.1161(3) 0.57677(17) 0.0230(7) Uani d . 1
C C32 0.1990(4) 0.0743(4) 0.64381(18) 0.0300(8) Uani d . 1
H H32A 0.2831 0.0108 0.6418 0.036 Uiso calc R 1
H H32B 0.2443 0.1451 0.6529 0.036 Uiso calc R 1
C C33 0.0700(5) -0.0933(4) 0.71590(17) 0.0299(8) Uani d . 1
C C34 -0.0348(5) -0.1290(4) 0.77313(19) 0.0369(9) Uani d . 1
C C35 -0.0538(6) -0.0601(5) 0.8205(2) 0.0498(12) Uani d . 1
H H35 0.0003 0.0098 0.8170 0.060 Uiso calc R 1
C C36 -0.1513(7) -0.0944(6) 0.8721(2) 0.0649(16) Uani d . 1
H H36 -0.1649 -0.0474 0.9032 0.078 Uiso calc R 1
C C37 -0.2295(7) -0.1992(7) 0.8779(3) 0.074(2) Uani d . 1
H H37 -0.2945 -0.2237 0.9135 0.089 Uiso calc R 1
C C38 -0.2120(7) -0.2668(6) 0.8318(3) 0.0730(18) Uani d . 1
H H38 -0.2665 -0.3366 0.8359 0.088 Uiso calc R 1
C C39 -0.1145(5) -0.2335(5) 0.7789(2) 0.0489(11) Uani d . 1
H H39 -0.1028 -0.2805 0.7477 0.059 Uiso calc R 1
C C41 0.3319(4) 0.7072(3) 0.43498(18) 0.0257(8) Uani d . 1
C C42 0.3550(6) 0.8380(4) 0.3956(2) 0.0453(11) Uani d . 1
H H42A 0.2554 0.8879 0.3904 0.054 Uiso calc R 1
H H42B 0.4229 0.8754 0.4200 0.054 Uiso calc R 1
C C43 0.4363(4) 0.9552(4) 0.29239(19) 0.0318(8) Uani d . 1
C C44 0.5012(5) 0.9639(4) 0.2252(2) 0.0372(9) Uani d . 1
C C45 0.4873(6) 0.8751(5) 0.1905(2) 0.0540(13) Uani d . 1
H H45 0.4459 0.8009 0.2105 0.065 Uiso calc R 1
C C46 0.5344(8) 0.8957(7) 0.1260(3) 0.0744(18) Uani d . 1
H H46 0.5210 0.8370 0.1021 0.089 Uiso calc R 1
C C47 0.6013(7) 1.0037(7) 0.0970(3) 0.0758(19) Uani d . 1
H H47 0.6325 1.0177 0.0535 0.091 Uiso calc R 1
C C48 0.6216(7) 1.0892(6) 0.1316(3) 0.0677(17) Uani d . 1
H H48 0.6695 1.1606 0.1122 0.081 Uiso calc R 1
C C49 0.5719(6) 1.0712(5) 0.1954(2) 0.0521(12) Uani d . 1
H H49 0.5854 1.1308 0.2188 0.063 Uiso calc R 1
N N11 0.1504(4) 0.6165(3) 0.26337(15) 0.0323(7) Uani d . 1
H H11 0.2224 0.5792 0.2444 0.039 Uiso calc R 1
N N21 0.6058(4) 0.3572(3) 0.27472(15) 0.0340(7) Uani d . 1
H H21 0.7028 0.3305 0.2763 0.041 Uiso calc R 1
N N31 0.0975(4) 0.0251(3) 0.69721(15) 0.0337(8) Uani d . 1
H H31 0.0523 0.0763 0.7181 0.040 Uiso calc R 1
N N41 0.4209(4) 0.8427(3) 0.33120(16) 0.0325(7) Uani d . 1
H H41 0.4490 0.7757 0.3186 0.039 Uiso calc R 1
O O1W -0.3355(3) 0.0756(3) 0.46652(15) 0.0387(7) Uani d D 1
O O2W 0.2923(4) 0.3588(3) 0.66842(16) 0.0465(8) Uani d D 1
O O3W 0.2582(3) 0.1289(3) 0.42006(15) 0.0373(7) Uani d D 1
O O11 0.0145(5) 0.4077(3) 0.33308(15) 0.0517(9) Uani d . 1
O O12 0.0290(3) 0.4618(2) 0.42733(12) 0.0288(6) Uani d . 1
O O13 -0.0611(4) 0.7541(3) 0.25140(14) 0.0443(7) Uani d . 1
O O21 0.4332(3) 0.3191(3) 0.43606(14) 0.0392(7) Uani d . 1
O O22 0.6540(3) 0.3976(3) 0.39754(13) 0.0341(6) Uani d . 1
O O23 0.4169(5) 0.4917(5) 0.2204(2) 0.0914(17) Uani d . 1
O O31 0.1566(3) 0.2141(2) 0.53906(13) 0.0316(6) Uani d . 1
O O32 0.0224(3) 0.0489(2) 0.56277(12) 0.0273(5) Uani d . 1
O O33 0.1283(3) -0.1727(2) 0.68746(13) 0.0340(6) Uani d . 1
O O41 0.4321(3) 0.6192(2) 0.43194(13) 0.0297(6) Uani d . 1
O O42 0.2128(3) 0.6948(2) 0.46899(13) 0.0312(6) Uani d . 1
O O43 0.3952(4) 1.0520(3) 0.30970(14) 0.0422(7) Uani d . 1
H H1A -0.315(7) 0.016(4) 0.5006(18) 0.067(18) Uiso d D 1
H H1B -0.426(3) 0.103(4) 0.476(2) 0.047(14) Uiso d D 1
H H2A 0.218(4) 0.333(5) 0.695(2) 0.061(17) Uiso d D 1
H H2B 0.309(8) 0.433(3) 0.670(3) 0.09(2) Uiso d D 1
H H3A 0.313(4) 0.186(3) 0.426(2) 0.034(12) Uiso d D 1
H H3B 0.286(6) 0.115(5) 0.3831(14) 0.060(17) Uiso d D 1
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'
Ba Ba -0.3244 2.2819 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O31 Ba1 O41 . 2_666 103.29(8)
O31 Ba1 O42 . . 145.89(8)
O41 Ba1 O42 2_666 . 109.75(8)
O31 Ba1 O22 . 2_666 140.03(8)
O41 Ba1 O22 2_666 2_666 69.18(8)
O42 Ba1 O22 . 2_666 63.39(8)
O31 Ba1 O21 . . 72.83(8)
O41 Ba1 O21 2_666 . 71.34(8)
O42 Ba1 O21 . . 109.78(8)
O22 Ba1 O21 2_666 . 133.41(8)
O31 Ba1 O12 . . 71.70(8)
O41 Ba1 O12 2_666 . 151.04(8)
O42 Ba1 O12 . . 75.29(8)
O22 Ba1 O12 2_666 . 132.99(8)
O21 Ba1 O12 . . 80.09(8)
O31 Ba1 O41 . . 140.55(8)
O41 Ba1 O41 2_666 . 76.83(8)
O42 Ba1 O41 . . 45.53(7)
O22 Ba1 O41 2_666 . 77.78(8)
O21 Ba1 O41 . . 69.97(8)
O12 Ba1 O41 . . 89.28(7)
O31 Ba1 O12 . 2_566 90.82(8)
O41 Ba1 O12 2_666 2_566 137.46(7)
O42 Ba1 O12 . 2_566 70.54(7)
O22 Ba1 O12 2_666 2_566 74.32(8)
O21 Ba1 O12 . 2_566 150.57(8)
O12 Ba1 O12 . 2_566 71.48(8)
O41 Ba1 O12 . 2_566 116.07(7)
O31 Ba1 O2W . . 82.79(9)
O41 Ba1 O2W 2_666 . 66.87(9)
O42 Ba1 O2W . . 117.69(9)
O22 Ba1 O2W 2_666 . 57.80(8)
O21 Ba1 O2W . . 124.43(9)
O12 Ba1 O2W . . 137.51(9)
O41 Ba1 O2W . . 129.77(9)
O12 Ba1 O2W 2_566 . 75.63(8)
O31 Ba1 C41 . . 150.45(9)
O41 Ba1 C41 2_666 . 93.44(9)
O42 Ba1 C41 . . 22.54(9)
O22 Ba1 C41 2_666 . 68.76(9)
O21 Ba1 C41 . . 90.18(9)
O12 Ba1 C41 . . 81.83(8)
O41 Ba1 C41 . . 23.00(8)
O12 Ba1 C41 2_566 . 93.08(8)
O2W Ba1 C41 . . 126.51(9)
O31 Ba1 Ba2 . 2_566 133.20(6)
O41 Ba1 Ba2 2_666 2_566 112.24(5)
O42 Ba1 Ba2 . 2_566 37.03(5)
O22 Ba1 Ba2 2_666 2_566 44.18(6)
O21 Ba1 Ba2 . 2_566 146.76(6)
O12 Ba1 Ba2 . 2_566 89.16(5)
O41 Ba1 Ba2 . 2_566 78.60(5)
O12 Ba1 Ba2 2_566 2_566 42.39(5)
O2W Ba1 Ba2 . 2_566 84.14(6)
C41 Ba1 Ba2 . 2_566 57.02(7)
O31 Ba1 Ba1 . 2_666 130.43(6)
O41 Ba1 Ba1 2_666 2_666 39.62(5)
O42 Ba1 Ba1 . 2_666 75.59(5)
O22 Ba1 Ba1 2_666 2_666 68.93(5)
O21 Ba1 Ba1 . 2_666 64.98(6)
O12 Ba1 Ba1 . 2_666 122.36(5)
O41 Ba1 Ba1 . 2_666 37.21(5)
O12 Ba1 Ba1 2_566 2_666 138.20(5)
O2W Ba1 Ba1 . 2_666 100.08(7)
C41 Ba1 Ba1 . 2_666 55.56(7)
Ba2 Ba1 Ba1 2_566 2_666 96.064(6)
O42 Ba2 O33 2_566 2_556 137.63(8)
O42 Ba2 O32 2_566 2_556 125.71(7)
O33 Ba2 O32 2_556 2_556 69.58(8)
O42 Ba2 O11 2_566 . 107.73(8)
O33 Ba2 O11 2_556 . 66.82(8)
O32 Ba2 O11 2_556 . 126.19(8)
O42 Ba2 O32 2_566 . 71.39(7)
O33 Ba2 O32 2_556 . 136.63(7)
O32 Ba2 O32 2_556 . 67.10(8)
O11 Ba2 O32 . . 146.75(9)
O42 Ba2 O3W 2_566 . 132.11(9)
O33 Ba2 O3W 2_556 . 89.57(9)
O32 Ba2 O3W 2_556 . 69.52(8)
O11 Ba2 O3W . . 80.10(10)
O32 Ba2 O3W . . 77.55(8)
O42 Ba2 O1W 2_566 . 75.07(8)
O33 Ba2 O1W 2_556 . 80.04(9)
O32 Ba2 O1W 2_556 . 64.69(8)
O11 Ba2 O1W . . 132.90(10)
O32 Ba2 O1W . . 79.91(8)
O3W Ba2 O1W . . 133.85(8)
O42 Ba2 O31 2_566 . 70.20(8)
O33 Ba2 O31 2_556 . 151.38(8)
O32 Ba2 O31 2_556 . 101.07(7)
O11 Ba2 O31 . . 102.26(9)
O32 Ba2 O31 . . 45.16(7)
O3W Ba2 O31 . . 62.04(8)
O1W Ba2 O31 . . 121.51(8)
O42 Ba2 O12 2_566 . 70.25(7)
O33 Ba2 O12 2_556 . 110.77(7)
O32 Ba2 O12 2_556 . 157.42(7)
O11 Ba2 O12 . . 44.67(8)
O32 Ba2 O12 . . 109.94(7)
O3W Ba2 O12 . . 87.92(8)
O1W Ba2 O12 . . 137.83(8)
O31 Ba2 O12 . . 67.40(7)
O42 Ba2 O22 2_566 1_455 60.87(8)
O33 Ba2 O22 2_556 1_455 79.18(7)
O32 Ba2 O22 2_556 1_455 129.88(7)
O11 Ba2 O22 . 1_455 69.52(9)
O32 Ba2 O22 . 1_455 129.14(7)
O3W Ba2 O22 . 1_455 149.61(8)
O1W Ba2 O22 . 1_455 72.19(8)
O31 Ba2 O22 . 1_455 123.25(7)
O12 Ba2 O22 . 1_455 70.36(7)
O42 Ba2 C31 2_566 . 68.33(8)
O33 Ba2 C31 2_556 . 151.03(8)
O32 Ba2 C31 2_556 . 84.31(7)
O11 Ba2 C31 . . 124.84(9)
O32 Ba2 C31 . . 22.48(8)
O3W Ba2 C31 . . 69.04(9)
O1W Ba2 C31 . . 100.43(9)
O31 Ba2 C31 . . 22.71(8)
O12 Ba2 C31 . . 88.50(8)
O22 Ba2 C31 1_455 . 128.91(7)
O42 Ba2 C11 2_566 . 90.94(8)
O33 Ba2 C11 2_556 . 88.55(9)
O32 Ba2 C11 2_556 . 142.68(8)
O11 Ba2 C11 . . 21.77(9)
O32 Ba2 C11 . . 128.70(8)
O3W Ba2 C11 . . 80.88(9)
O1W Ba2 C11 . . 142.68(9)
O31 Ba2 C11 . . 83.64(8)
O12 Ba2 C11 . . 23.18(8)
O22 Ba2 C11 1_455 . 70.79(8)
C31 Ba2 C11 . . 106.24(9)
O11 C11 O12 . . 124.3(3)
O11 C11 C12 . . 120.2(3)
O12 C11 C12 . . 115.5(3)
O11 C11 Ba2 . . 59.7(2)
O12 C11 Ba2 . . 65.91(19)
C12 C11 Ba2 . . 167.4(3)
N11 C12 C11 . . 115.5(3)
N11 C12 H12A . . 108.4
C11 C12 H12A . . 108.4
N11 C12 H12B . . 108.4
C11 C12 H12B . . 108.4
H12A C12 H12B . . 107.5
O13 C13 N11 . . 121.8(4)
O13 C13 C14 . . 119.5(4)
N11 C13 C14 . . 118.7(3)
C15 C14 C19 . . 118.7(4)
C15 C14 C13 . . 117.5(4)
C19 C14 C13 . . 123.6(4)
C14 C15 C16 . . 120.5(5)
C14 C15 H15 . . 119.7
C16 C15 H15 . . 119.7
C17 C16 C15 . . 120.6(5)
C17 C16 H16 . . 119.7
C15 C16 H16 . . 119.7
C16 C17 C18 . . 119.4(5)
C16 C17 H17 . . 120.3
C18 C17 H17 . . 120.3
C17 C18 C19 . . 121.0(5)
C17 C18 H18 . . 119.5
C19 C18 H18 . . 119.5
C14 C19 C18 . . 119.7(5)
C14 C19 H19 . . 120.2
C18 C19 H19 . . 120.2
O22 C21 O21 . . 125.9(4)
O22 C21 C22 . . 118.7(3)
O21 C21 C22 . . 115.3(3)
N21 C22 C21 . . 115.8(3)
N21 C22 H22A . . 108.3
C21 C22 H22A . . 108.3
N21 C22 H22B . . 108.3
C21 C22 H22B . . 108.3
H22A C22 H22B . . 107.4
O23 C23 N21 . . 121.8(4)
O23 C23 C24 . . 118.9(4)
N21 C23 C24 . . 119.1(4)
C25 C24 C29 . . 119.3(5)
C25 C24 C23 . . 122.6(5)
C29 C24 C23 . . 118.1(5)
C24 C25 C26 . . 118.6(6)
C24 C25 H25 . . 120.7
C26 C25 H25 . . 120.7
C27 C26 C25 . . 121.2(6)
C27 C26 H26 . . 119.4
C25 C26 H26 . . 119.4
C28 C27 C26 . . 120.2(6)
C28 C27 H27 . . 119.9
C26 C27 H27 . . 119.9
C27 C28 C29 . . 119.1(6)
C27 C28 H28 . . 120.4
C29 C28 H28 . . 120.4
C28 C29 C24 . . 121.6(6)
C28 C29 H29 . . 119.2
C24 C29 H29 . . 119.2
O32 C31 O31 . . 124.8(3)
O32 C31 C32 . . 118.4(3)
O31 C31 C32 . . 116.7(3)
O32 C31 Ba2 . . 61.20(18)
O31 C31 Ba2 . . 63.71(19)
C32 C31 Ba2 . . 178.6(2)
N31 C32 C31 . . 113.9(3)
N31 C32 H32A . . 108.8
C31 C32 H32A . . 108.8
N31 C32 H32B . . 108.8
C31 C32 H32B . . 108.8
H32A C32 H32B . . 107.7
O33 C33 N31 . . 122.0(4)
O33 C33 C34 . . 120.8(4)
N31 C33 C34 . . 117.3(3)
C39 C34 C35 . . 119.6(4)
C39 C34 C33 . . 118.7(4)
C35 C34 C33 . . 121.7(4)
C36 C35 C34 . . 120.4(6)
C36 C35 H35 . . 119.8
C34 C35 H35 . . 119.8
C35 C36 C37 . . 119.8(6)
C35 C36 H36 . . 120.1
C37 C36 H36 . . 120.1
C38 C37 C36 . . 120.2(5)
C38 C37 H37 . . 119.9
C36 C37 H37 . . 119.9
C37 C38 C39 . . 121.2(6)
C37 C38 H38 . . 119.4
C39 C38 H38 . . 119.4
C38 C39 C34 . . 118.8(5)
C38 C39 H39 . . 120.6
C34 C39 H39 . . 120.6
O42 C41 O41 . . 124.0(3)
O42 C41 C42 . . 116.8(3)
O41 C41 C42 . . 119.1(3)
O42 C41 Ba1 . . 59.04(18)
O41 C41 Ba1 . . 64.98(19)
C42 C41 Ba1 . . 175.7(3)
N41 C42 C41 . . 114.0(3)
N41 C42 H42A . . 108.7
C41 C42 H42A . . 108.7
N41 C42 H42B . . 108.7
C41 C42 H42B . . 108.7
H42A C42 H42B . . 107.6
O43 C43 N41 . . 121.9(4)
O43 C43 C44 . . 119.3(4)
N41 C43 C44 . . 118.8(4)
C45 C44 C49 . . 118.9(4)
C45 C44 C43 . . 123.4(4)
C49 C44 C43 . . 117.6(4)
C44 C45 C46 . . 120.2(6)
C44 C45 H45 . . 119.9
C46 C45 H45 . . 119.9
C45 C46 C47 . . 120.0(6)
C45 C46 H46 . . 120.0
C47 C46 H46 . . 120.0
C48 C47 C46 . . 120.2(5)
C48 C47 H47 . . 119.9
C46 C47 H47 . . 119.9
C47 C48 C49 . . 120.4(6)
C47 C48 H48 . . 119.8
C49 C48 H48 . . 119.8
C48 C49 C44 . . 120.2(6)
C48 C49 H49 . . 119.9
C44 C49 H49 . . 119.9
C13 N11 C12 . . 122.0(3)
C13 N11 H11 . . 119.0
C12 N11 H11 . . 119.0
C23 N21 C22 . . 121.7(4)
C23 N21 H21 . . 119.1
C22 N21 H21 . . 119.1
C33 N31 C32 . . 124.2(3)
C33 N31 H31 . . 117.9
C32 N31 H31 . . 117.9
C43 N41 C42 . . 117.3(3)
C43 N41 H41 . . 121.4
C42 N41 H41 . . 121.4
Ba2 O1W H1A . . 107(4)
Ba2 O1W H1B . . 129(3)
H1A O1W H1B . . 100(5)
Ba1 O2W H2A . . 125(4)
Ba1 O2W H2B . . 90(4)
H2A O2W H2B . . 110(6)
Ba2 O3W H3A . . 109(3)
Ba2 O3W H3B . . 118(4)
H3A O3W H3B . . 106(5)
C11 O11 Ba2 . . 98.6(2)
C11 O12 Ba1 . . 124.5(2)
C11 O12 Ba1 . 2_566 121.5(2)
Ba1 O12 Ba1 . 2_566 108.52(8)
C11 O12 Ba2 . . 90.9(2)
Ba1 O12 Ba2 . . 106.87(8)
Ba1 O12 Ba2 2_566 . 96.18(8)
C21 O21 Ba1 . . 136.7(2)
C21 O22 Ba1 . 2_666 133.6(2)
C21 O22 Ba2 . 1_655 112.2(2)
Ba1 O22 Ba2 2_666 1_655 95.57(8)
C31 O31 Ba1 . . 148.2(2)
C31 O31 Ba2 . . 93.6(2)
Ba1 O31 Ba2 . . 113.52(9)
C31 O32 Ba2 . 2_556 129.4(2)
C31 O32 Ba2 . . 96.3(2)
Ba2 O32 Ba2 2_556 . 112.90(8)
C33 O33 Ba2 . 2_556 129.6(2)
C41 O41 Ba1 . 2_666 133.0(2)
C41 O41 Ba1 . . 92.0(2)
Ba1 O41 Ba1 2_666 . 103.17(8)
C41 O42 Ba2 . 2_566 139.4(2)
C41 O42 Ba1 . . 98.4(2)
Ba2 O42 Ba1 2_566 . 105.31(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ba1 O31 . 2.702(3)
Ba1 O41 2_666 2.757(3)
Ba1 O42 . 2.780(3)
Ba1 O22 2_666 2.848(3)
Ba1 O21 . 2.856(3)
Ba1 O12 . 2.867(3)
Ba1 O41 . 2.907(3)
Ba1 O12 2_566 2.920(3)
Ba1 O2W . 2.940(3)
Ba1 C41 . 3.206(4)
Ba1 Ba2 2_566 4.3875(2)
Ba1 Ba1 2_666 4.4395(4)
Ba2 O42 2_566 2.739(3)
Ba2 O33 2_556 2.808(3)
Ba2 O32 2_556 2.810(2)
Ba2 O11 . 2.844(3)
Ba2 O32 . 2.854(2)
Ba2 O3W . 2.859(3)
Ba2 O1W . 2.870(3)
Ba2 O31 . 2.908(3)
Ba2 O12 . 2.975(3)
Ba2 O22 1_455 3.072(3)
Ba2 C31 . 3.237(4)
Ba2 C11 . 3.258(4)
C11 O11 . 1.222(5)
C11 O12 . 1.283(4)
C11 C12 . 1.512(5)
C12 N11 . 1.455(5)
C12 H12A . 0.9700
C12 H12B . 0.9700
C13 O13 . 1.239(5)
C13 N11 . 1.324(5)
C13 C14 . 1.504(5)
C14 C15 . 1.368(7)
C14 C19 . 1.374(7)
C15 C16 . 1.390(7)
C15 H15 . 0.9300
C16 C17 . 1.345(8)
C16 H16 . 0.9300
C17 C18 . 1.360(8)
C17 H17 . 0.9300
C18 C19 . 1.388(7)
C18 H18 . 0.9300
C19 H19 . 0.9300
C21 O22 . 1.247(5)
C21 O21 . 1.258(5)
C21 C22 . 1.519(5)
C22 N21 . 1.454(5)
C22 H22A . 0.9700
C22 H22B . 0.9700
C23 O23 . 1.229(6)
C23 N21 . 1.319(5)
C23 C24 . 1.492(6)
C24 C25 . 1.361(8)
C24 C29 . 1.385(7)
C25 C26 . 1.396(8)
C25 H25 . 0.9300
C26 C27 . 1.371(10)
C26 H26 . 0.9300
C27 C28 . 1.346(10)
C27 H27 . 0.9300
C28 C29 . 1.379(8)
C28 H28 . 0.9300
C29 H29 . 0.9300
C31 O32 . 1.245(4)
C31 O31 . 1.252(4)
C31 C32 . 1.535(5)
C32 N31 . 1.445(5)
C32 H32A . 0.9700
C32 H32B . 0.9700
C33 O33 . 1.243(5)
C33 N31 . 1.319(5)
C33 C34 . 1.492(5)
C34 C39 . 1.384(7)
C34 C35 . 1.394(6)
C35 C36 . 1.365(7)
C35 H35 . 0.9300
C36 C37 . 1.378(10)
C36 H36 . 0.9300
C37 C38 . 1.360(10)
C37 H37 . 0.9300
C38 C39 . 1.383(7)
C38 H38 . 0.9300
C39 H39 . 0.9300
C41 O42 . 1.242(5)
C41 O41 . 1.253(4)
C41 C42 . 1.515(5)
C42 N41 . 1.451(5)
C42 H42A . 0.9700
C42 H42B . 0.9700
C43 O43 . 1.232(5)
C43 N41 . 1.332(5)
C43 C44 . 1.496(6)
C44 C45 . 1.375(7)
C44 C49 . 1.395(7)
C45 C46 . 1.380(7)
C45 H45 . 0.9300
C46 C47 . 1.381(10)
C46 H46 . 0.9300
C47 C48 . 1.353(10)
C47 H47 . 0.9300
C48 C49 . 1.376(7)
C48 H48 . 0.9300
C49 H49 . 0.9300
N11 H11 . 0.8600
N21 H21 . 0.8600
N31 H31 . 0.8600
N41 H41 . 0.8600
O1W H1A . 0.858(10)
O1W H1B . 0.851(10)
O2W H2A . 0.861(10)
O2W H2B . 0.861(10)
O3W H3A . 0.856(10)
O3W H3B . 0.857(10)
O12 Ba1 2_566 2.920(3)
O22 Ba1 2_666 2.848(3)
O22 Ba2 1_655 3.072(3)
O32 Ba2 2_556 2.810(2)
O33 Ba2 2_556 2.808(3)
O41 Ba1 2_666 2.757(3)
O42 Ba2 2_566 2.739(3)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N31 H31 O13 2_566 0.86 2.14 2.894(4) 146.7
O2W H2A O13 2_566 0.861(10) 1.934(16) 2.783(4) 169(6)
N41 H41 O2W 2_666 0.86 2.55 3.171(5) 130.4
O2W H2B O22 2_666 0.861(10) 2.11(5) 2.799(4) 137(6)
O1W H1A O3W 2_556 0.858(10) 2.043(12) 2.901(4) 177(6)
O1W H1B O21 1_455 0.851(10) 2.53(4) 3.139(4) 129(4)
O3W H3B O43 1_545 0.857(10) 2.023(18) 2.861(4) 166(5)
O3W H3A O21 . 0.856(10) 1.942(11) 2.797(4) 177(4)
N11 H11 O23 . 0.86 1.98 2.820(5) 166.0
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O42 Ba2 C11 O11 2_566 . -141.3(3)
O33 Ba2 C11 O11 2_556 . -3.7(3)
O32 Ba2 C11 O11 2_556 . 48.8(3)
O32 Ba2 C11 O11 . . 152.0(3)
O3W Ba2 C11 O11 . . 86.1(3)
O1W Ba2 C11 O11 . . -75.1(3)
O31 Ba2 C11 O11 . . 148.7(3)
O12 Ba2 C11 O11 . . -167.5(4)
O22 Ba2 C11 O11 1_455 . -82.7(3)
C31 Ba2 C11 O11 . . 151.0(3)
O42 Ba2 C11 O12 2_566 . 26.2(2)
O33 Ba2 C11 O12 2_556 . 163.8(2)
O32 Ba2 C11 O12 2_556 . -143.68(18)
O11 Ba2 C11 O12 . . 167.5(4)
O32 Ba2 C11 O12 . . -40.5(2)
O3W Ba2 C11 O12 . . -106.4(2)
O1W Ba2 C11 O12 . . 92.4(2)
O31 Ba2 C11 O12 . . -43.7(2)
O22 Ba2 C11 O12 1_455 . 84.8(2)
C31 Ba2 C11 O12 . . -41.5(2)
O42 Ba2 C11 C12 2_566 . 125.4(11)
O33 Ba2 C11 C12 2_556 . -96.9(11)
O32 Ba2 C11 C12 2_556 . -44.5(12)
O11 Ba2 C11 C12 . . -93.3(12)
O32 Ba2 C11 C12 . . 58.7(12)
O3W Ba2 C11 C12 . . -7.1(11)
O1W Ba2 C11 C12 . . -168.4(11)
O31 Ba2 C11 C12 . . 55.5(11)
O12 Ba2 C11 C12 . . 99.2(12)
O22 Ba2 C11 C12 1_455 . -176.0(12)
C31 Ba2 C11 C12 . . 57.8(12)
O11 C11 C12 N11 . . 11.5(6)
O12 C11 C12 N11 . . -169.2(3)
Ba2 C11 C12 N11 . . 97.4(11)
O13 C13 C14 C15 . . -13.7(7)
N11 C13 C14 C15 . . 167.5(5)
O13 C13 C14 C19 . . 162.4(5)
N11 C13 C14 C19 . . -16.4(7)
C19 C14 C15 C16 . . 3.2(10)
C13 C14 C15 C16 . . 179.5(6)
C14 C15 C16 C17 . . -0.5(12)
C15 C16 C17 C18 . . -1.7(12)
C16 C17 C18 C19 . . 1.3(12)
C15 C14 C19 C18 . . -3.6(9)
C13 C14 C19 C18 . . -179.7(6)
C17 C18 C19 C14 . . 1.3(11)
O22 C21 C22 N21 . . -13.4(5)
O21 C21 C22 N21 . . 169.9(3)
O23 C23 C24 C25 . . 157.7(6)
N21 C23 C24 C25 . . -26.8(8)
O23 C23 C24 C29 . . -22.8(8)
N21 C23 C24 C29 . . 152.7(6)
C29 C24 C25 C26 . . 0.6(10)
C23 C24 C25 C26 . . -179.9(6)
C24 C25 C26 C27 . . -0.9(12)
C25 C26 C27 C28 . . 0.9(13)
C26 C27 C28 C29 . . -0.7(14)
C27 C28 C29 C24 . . 0.4(14)
C25 C24 C29 C28 . . -0.3(11)
C23 C24 C29 C28 . . -179.8(7)
O42 Ba2 C31 O32 2_566 . 93.6(2)
O33 Ba2 C31 O32 2_556 . -63.9(3)
O32 Ba2 C31 O32 2_556 . -38.6(2)
O11 Ba2 C31 O32 . . -169.37(18)
O3W Ba2 C31 O32 . . -108.8(2)
O1W Ba2 C31 O32 . . 24.4(2)
O31 Ba2 C31 O32 . . -176.1(3)
O12 Ba2 C31 O32 . . 162.9(2)
O22 Ba2 C31 O32 1_455 . 99.8(2)
C11 Ba2 C31 O32 . . 177.99(19)
O42 Ba2 C31 O31 2_566 . -90.3(2)
O33 Ba2 C31 O31 2_556 . 112.2(2)
O32 Ba2 C31 O31 2_556 . 137.6(2)
O11 Ba2 C31 O31 . . 6.7(2)
O32 Ba2 C31 O31 . . 176.1(3)
O3W Ba2 C31 O31 . . 67.3(2)
O1W Ba2 C31 O31 . . -159.5(2)
O12 Ba2 C31 O31 . . -21.0(2)
O22 Ba2 C31 O31 1_455 . -84.1(2)
C11 Ba2 C31 O31 . . -5.9(2)
O42 Ba2 C31 C32 2_566 . 19(10)
O33 Ba2 C31 C32 2_556 . -139(10)
O32 Ba2 C31 C32 2_556 . -113(10)
O11 Ba2 C31 C32 . . 116(10)
O32 Ba2 C31 C32 . . -75(10)
O3W Ba2 C31 C32 . . 18E1(10)
O1W Ba2 C31 C32 . . -50(10)
O31 Ba2 C31 C32 . . 109(10)
O12 Ba2 C31 C32 . . 88(10)
O22 Ba2 C31 C32 1_455 . 25(10)
C11 Ba2 C31 C32 . . 103(10)
O32 C31 C32 N31 . . -42.0(4)
O31 C31 C32 N31 . . 140.6(3)
Ba2 C31 C32 N31 . . 32(10)
O33 C33 C34 C39 . . -25.1(6)
N31 C33 C34 C39 . . 155.0(4)
O33 C33 C34 C35 . . 154.9(4)
N31 C33 C34 C35 . . -25.0(6)
C39 C34 C35 C36 . . -0.5(7)
C33 C34 C35 C36 . . 179.5(4)
C34 C35 C36 C37 . . 1.0(8)
C35 C36 C37 C38 . . -1.3(8)
C36 C37 C38 C39 . . 0.9(9)
C37 C38 C39 C34 . . -0.3(8)
C35 C34 C39 C38 . . 0.1(7)
C33 C34 C39 C38 . . -179.9(4)
O31 Ba1 C41 O42 . . 97.5(3)
O41 Ba1 C41 O42 2_666 . -137.6(2)
O22 Ba1 C41 O42 2_666 . -71.5(2)
O21 Ba1 C41 O42 . . 151.1(2)
O12 Ba1 C41 O42 . . 71.1(2)
O41 Ba1 C41 O42 . . 178.9(4)
O12 Ba1 C41 O42 2_566 . 0.4(2)
O2W Ba1 C41 O42 . . -74.0(3)
Ba2 Ba1 C41 O42 2_566 . -23.2(2)
Ba1 Ba1 C41 O42 2_666 . -149.9(3)
O31 Ba1 C41 O41 . . -81.5(3)
O41 Ba1 C41 O41 2_666 . 43.5(2)
O42 Ba1 C41 O41 . . -178.9(4)
O22 Ba1 C41 O41 2_666 . 109.5(2)
O21 Ba1 C41 O41 . . -27.9(2)
O12 Ba1 C41 O41 . . -107.8(2)
O12 Ba1 C41 O41 2_566 . -178.6(2)
O2W Ba1 C41 O41 . . 107.0(2)
Ba2 Ba1 C41 O41 2_566 . 157.9(2)
Ba1 Ba1 C41 O41 2_666 . 31.14(18)
O31 Ba1 C41 C42 . . 116(4)
O41 Ba1 C41 C42 2_666 . -119(4)
O42 Ba1 C41 C42 . . 18(4)
O22 Ba1 C41 C42 2_666 . -53(4)
O21 Ba1 C41 C42 . . 169(4)
O12 Ba1 C41 C42 . . 89(4)
O41 Ba1 C41 C42 . . -163(4)
O12 Ba1 C41 C42 2_566 . 18(4)
O2W Ba1 C41 C42 . . -56(4)
Ba2 Ba1 C41 C42 2_566 . -5(4)
Ba1 Ba1 C41 C42 2_666 . -132(4)
O42 C41 C42 N41 . . -142.0(4)
O41 C41 C42 N41 . . 38.3(6)
Ba1 C41 C42 N41 . . -159(4)
O43 C43 C44 C45 . . -150.4(5)
N41 C43 C44 C45 . . 27.9(6)
O43 C43 C44 C49 . . 26.0(6)
N41 C43 C44 C49 . . -155.7(4)
C49 C44 C45 C46 . . -3.7(8)
C43 C44 C45 C46 . . 172.6(5)
C44 C45 C46 C47 . . 2.5(9)
C45 C46 C47 C48 . . 0.3(10)
C46 C47 C48 C49 . . -1.9(9)
C47 C48 C49 C44 . . 0.6(8)
C45 C44 C49 C48 . . 2.2(7)
C43 C44 C49 C48 . . -174.4(4)
O13 C13 N11 C12 . . -2.1(6)
C14 C13 N11 C12 . . 176.7(4)
C11 C12 N11 C13 . . 92.9(5)
O23 C23 N21 C22 . . 6.6(8)
C24 C23 N21 C22 . . -168.8(4)
C21 C22 N21 C23 . . -109.5(5)
O33 C33 N31 C32 . . -1.4(6)
C34 C33 N31 C32 . . 178.5(3)
C31 C32 N31 C33 . . 88.5(5)
O43 C43 N41 C42 . . -0.6(6)
C44 C43 N41 C42 . . -179.0(4)
C41 C42 N41 C43 . . 176.3(4)
O12 C11 O11 Ba2 . . -13.8(4)
C12 C11 O11 Ba2 . . 165.4(3)
O42 Ba2 O11 C11 2_566 . 41.0(3)
O33 Ba2 O11 C11 2_556 . 176.0(3)
O32 Ba2 O11 C11 2_556 . -145.6(2)
O32 Ba2 O11 C11 . . -41.9(3)
O3W Ba2 O11 C11 . . -90.2(3)
O1W Ba2 O11 C11 . . 126.9(3)
O31 Ba2 O11 C11 . . -31.8(3)
O12 Ba2 O11 C11 . . 7.0(2)
O22 Ba2 O11 C11 1_455 . 89.3(3)
C31 Ba2 O11 C11 . . -34.5(3)
O11 C11 O12 Ba1 . . 124.4(4)
C12 C11 O12 Ba1 . . -54.9(4)
Ba2 C11 O12 Ba1 . . 111.3(2)
O11 C11 O12 Ba1 . 2_566 -84.8(4)
C12 C11 O12 Ba1 . 2_566 96.0(3)
Ba2 C11 O12 Ba1 . 2_566 -97.82(18)
O11 C11 O12 Ba2 . . 13.1(4)
C12 C11 O12 Ba2 . . -166.2(3)
O31 Ba1 O12 C11 . . -108.7(3)
O41 Ba1 O12 C11 2_666 . -24.3(3)
O42 Ba1 O12 C11 . . 80.0(3)
O22 Ba1 O12 C11 2_666 . 108.6(3)
O21 Ba1 O12 C11 . . -33.6(3)
O41 Ba1 O12 C11 . . 36.2(3)
O12 Ba1 O12 C11 2_566 . 154.0(3)
O2W Ba1 O12 C11 . . -164.9(2)
C41 Ba1 O12 C11 . . 58.0(3)
Ba2 Ba1 O12 C11 2_566 . 114.8(3)
Ba1 Ba1 O12 C11 2_666 . 18.1(3)
O31 Ba1 O12 Ba1 . 2_566 97.27(10)
O41 Ba1 O12 Ba1 2_666 2_566 -178.33(11)
O42 Ba1 O12 Ba1 . 2_566 -74.02(9)
O22 Ba1 O12 Ba1 2_666 2_566 -45.41(13)
O21 Ba1 O12 Ba1 . 2_566 172.33(10)
O41 Ba1 O12 Ba1 . 2_566 -117.89(9)
O12 Ba1 O12 Ba1 2_566 2_566 0.0
O2W Ba1 O12 Ba1 . 2_566 41.11(15)
C41 Ba1 O12 Ba1 . 2_566 -96.05(10)
Ba2 Ba1 O12 Ba1 2_566 2_566 -39.27(7)
Ba1 Ba1 O12 Ba1 2_666 2_566 -135.92(5)
O31 Ba1 O12 Ba2 . . -5.45(7)
O41 Ba1 O12 Ba2 2_666 . 78.94(17)
O42 Ba1 O12 Ba2 . . -176.75(10)
O22 Ba1 O12 Ba2 2_666 . -148.14(8)
O21 Ba1 O12 Ba2 . . 69.60(9)
O41 Ba1 O12 Ba2 . . 139.39(8)
O12 Ba1 O12 Ba2 2_566 . -102.73(11)
O2W Ba1 O12 Ba2 . . -61.62(14)
C41 Ba1 O12 Ba2 . . 161.23(10)
Ba2 Ba1 O12 Ba2 2_566 . -142.00(7)
Ba1 Ba1 O12 Ba2 2_666 . 121.35(6)
O42 Ba2 O12 C11 2_566 . -152.0(2)
O33 Ba2 O12 C11 2_556 . -17.3(2)
O32 Ba2 O12 C11 2_556 . 69.2(3)
O11 Ba2 O12 C11 . . -6.6(2)
O32 Ba2 O12 C11 . . 147.4(2)
O3W Ba2 O12 C11 . . 71.4(2)
O1W Ba2 O12 C11 . . -115.5(2)
O31 Ba2 O12 C11 . . 131.9(2)
O22 Ba2 O12 C11 1_455 . -86.9(2)
C31 Ba2 O12 C11 . . 140.5(2)
O42 Ba2 O12 Ba1 2_566 . 81.30(9)
O33 Ba2 O12 Ba1 2_556 . -144.00(8)
O32 Ba2 O12 Ba1 2_556 . -57.4(2)
O11 Ba2 O12 Ba1 . . -133.24(16)
O32 Ba2 O12 Ba1 . . 20.71(10)
O3W Ba2 O12 Ba1 . . -55.25(9)
O1W Ba2 O12 Ba1 . . 117.77(12)
O31 Ba2 O12 Ba1 . . 5.21(7)
O22 Ba2 O12 Ba1 1_455 . 146.40(10)
C31 Ba2 O12 Ba1 . . 13.83(9)
C11 Ba2 O12 Ba1 . . -126.7(2)
O42 Ba2 O12 Ba1 2_566 2_566 -30.21(7)
O33 Ba2 O12 Ba1 2_556 2_566 104.49(8)
O32 Ba2 O12 Ba1 2_556 2_566 -168.96(15)
O11 Ba2 O12 Ba1 . 2_566 115.24(15)
O32 Ba2 O12 Ba1 . 2_566 -90.81(8)
O3W Ba2 O12 Ba1 . 2_566 -166.76(9)
O1W Ba2 O12 Ba1 . 2_566 6.25(14)
O31 Ba2 O12 Ba1 . 2_566 -106.31(9)
O22 Ba2 O12 Ba1 1_455 2_566 34.89(7)
C31 Ba2 O12 Ba1 . 2_566 -97.68(8)
C11 Ba2 O12 Ba1 . 2_566 121.8(2)
O22 C21 O21 Ba1 . . 47.5(6)
C22 C21 O21 Ba1 . . -136.0(3)
O31 Ba1 O21 C21 . . 175.6(4)
O41 Ba1 O21 C21 2_666 . -73.4(4)
O42 Ba1 O21 C21 . . 31.5(4)
O22 Ba1 O21 C21 2_666 . -40.1(4)
O12 Ba1 O21 C21 . . 101.8(4)
O41 Ba1 O21 C21 . . 9.0(4)
O12 Ba1 O21 C21 2_566 . 116.8(4)
O2W Ba1 O21 C21 . . -116.2(4)
C41 Ba1 O21 C21 . . 20.2(4)
Ba2 Ba1 O21 C21 2_566 . 28.9(4)
Ba1 Ba1 O21 C21 2_666 . -31.1(4)
O21 C21 O22 Ba1 . 2_666 -27.0(6)
C22 C21 O22 Ba1 . 2_666 156.6(3)
O21 C21 O22 Ba2 . 1_655 95.1(4)
C22 C21 O22 Ba2 . 1_655 -81.2(3)
O32 C31 O31 Ba1 . . 153.4(3)
C32 C31 O31 Ba1 . . -29.3(6)
Ba2 C31 O31 Ba1 . . 149.3(4)
O32 C31 O31 Ba2 . . 4.1(4)
C32 C31 O31 Ba2 . . -178.6(3)
O41 Ba1 O31 C31 2_666 . 69.3(4)
O42 Ba1 O31 C31 . . -125.3(4)
O22 Ba1 O31 C31 2_666 . -4.1(5)
O21 Ba1 O31 C31 . . 134.6(5)
O12 Ba1 O31 C31 . . -140.4(5)
O41 Ba1 O31 C31 . . 154.6(4)
O12 Ba1 O31 C31 2_566 . -70.2(4)
O2W Ba1 O31 C31 . . 5.2(4)
C41 Ba1 O31 C31 . . -167.9(4)
Ba2 Ba1 O31 C31 2_566 . -69.8(5)
Ba1 Ba1 O31 C31 2_666 . 102.3(4)
O41 Ba1 O31 Ba2 2_666 . -144.50(9)
O42 Ba1 O31 Ba2 . . 20.96(19)
O22 Ba1 O31 Ba2 2_666 . 142.17(10)
O21 Ba1 O31 Ba2 . . -79.15(11)
O12 Ba1 O31 Ba2 . . 5.82(8)
O41 Ba1 O31 Ba2 . . -59.17(16)
O12 Ba1 O31 Ba2 2_566 . 75.99(10)
O2W Ba1 O31 Ba2 . . 151.39(11)
C41 Ba1 O31 Ba2 . . -21.7(2)
Ba2 Ba1 O31 Ba2 2_566 . 76.45(11)
Ba1 Ba1 O31 Ba2 2_666 . -111.49(8)
O42 Ba2 O31 C31 2_566 . 81.0(2)
O33 Ba2 O31 C31 2_556 . -110.6(2)
O32 Ba2 O31 C31 2_556 . -43.2(2)
O11 Ba2 O31 C31 . . -174.3(2)
O32 Ba2 O31 C31 . . -2.09(18)
O3W Ba2 O31 C31 . . -102.7(2)
O1W Ba2 O31 C31 . . 23.8(2)
O12 Ba2 O31 C31 . . 157.2(2)
O22 Ba2 O31 C31 1_455 . 112.3(2)
C11 Ba2 O31 C31 . . 174.3(2)
O42 Ba2 O31 Ba1 2_566 . -81.93(10)
O33 Ba2 O31 Ba1 2_556 . 86.45(18)
O32 Ba2 O31 Ba1 2_556 . 153.89(9)
O11 Ba2 O31 Ba1 . . 22.73(12)
O32 Ba2 O31 Ba1 . . -165.03(16)
O3W Ba2 O31 Ba1 . . 94.39(11)
O1W Ba2 O31 Ba1 . . -139.12(9)
O12 Ba2 O31 Ba1 . . -5.77(8)
O22 Ba2 O31 Ba1 1_455 . -50.67(13)
C31 Ba2 O31 Ba1 . . -162.9(3)
C11 Ba2 O31 Ba1 . . 11.37(10)
O31 C31 O32 Ba2 . 2_556 122.4(3)
C32 C31 O32 Ba2 . 2_556 -54.8(4)
Ba2 C31 O32 Ba2 . 2_556 126.7(3)
O31 C31 O32 Ba2 . . -4.2(4)
C32 C31 O32 Ba2 . . 178.5(3)
O42 Ba2 O32 C31 2_566 . -78.1(2)
O33 Ba2 O32 C31 2_556 . 140.71(19)
O32 Ba2 O32 C31 2_556 . 137.7(2)
O11 Ba2 O32 C31 . . 16.0(3)
O3W Ba2 O32 C31 . . 64.9(2)
O1W Ba2 O32 C31 . . -155.7(2)
O31 Ba2 O32 C31 . . 2.12(18)
O12 Ba2 O32 C31 . . -18.2(2)
O22 Ba2 O32 C31 1_455 . -98.7(2)
C11 Ba2 O32 C31 . . -2.5(2)
O42 Ba2 O32 Ba2 2_566 2_556 144.18(11)
O33 Ba2 O32 Ba2 2_556 2_556 3.03(15)
O32 Ba2 O32 Ba2 2_556 2_556 0.0
O11 Ba2 O32 Ba2 . 2_556 -121.66(14)
O3W Ba2 O32 Ba2 . 2_556 -72.80(9)
O1W Ba2 O32 Ba2 . 2_556 66.66(10)
O31 Ba2 O32 Ba2 . 2_556 -135.57(14)
O12 Ba2 O32 Ba2 . 2_556 -155.92(8)
O22 Ba2 O32 Ba2 1_455 2_556 123.61(9)
C31 Ba2 O32 Ba2 . 2_556 -137.7(2)
C11 Ba2 O32 Ba2 . 2_556 -140.16(9)
N31 C33 O33 Ba2 . 2_556 -71.3(5)
C34 C33 O33 Ba2 . 2_556 108.8(4)
O42 C41 O41 Ba1 . 2_666 -111.2(4)
C42 C41 O41 Ba1 . 2_666 68.4(5)
Ba1 C41 O41 Ba1 . 2_666 -110.2(3)
O42 C41 O41 Ba1 . . -1.1(4)
C42 C41 O41 Ba1 . . 178.6(3)
O31 Ba1 O41 C41 . . 129.8(2)
O41 Ba1 O41 C41 2_666 . -135.2(2)
O42 Ba1 O41 C41 . . 0.6(2)
O22 Ba1 O41 C41 2_666 . -64.0(2)
O21 Ba1 O41 C41 . . 150.2(2)
O12 Ba1 O41 C41 . . 70.5(2)
O12 Ba1 O41 C41 2_566 . 1.6(2)
O2W Ba1 O41 C41 . . -91.2(2)
Ba2 Ba1 O41 C41 2_566 . -18.8(2)
Ba1 Ba1 O41 C41 2_666 . -135.2(2)
O31 Ba1 O41 Ba1 . 2_666 -95.00(13)
O41 Ba1 O41 Ba1 2_666 2_666 0.0
O42 Ba1 O41 Ba1 . 2_666 135.72(14)
O22 Ba1 O41 Ba1 2_666 2_666 71.16(9)
O21 Ba1 O41 Ba1 . 2_666 -74.67(9)
O12 Ba1 O41 Ba1 . 2_666 -154.37(9)
O12 Ba1 O41 Ba1 2_566 2_666 136.72(8)
O2W Ba1 O41 Ba1 . 2_666 43.99(13)
C41 Ba1 O41 Ba1 . 2_666 135.2(2)
Ba2 Ba1 O41 Ba1 2_566 2_666 116.34(7)
O41 C41 O42 Ba2 . 2_566 126.8(3)
C42 C41 O42 Ba2 . 2_566 -52.9(5)
Ba1 C41 O42 Ba2 . 2_566 125.6(4)
O41 C41 O42 Ba1 . . 1.2(4)
C42 C41 O42 Ba1 . . -178.5(3)
O31 Ba1 O42 C41 . . -119.3(2)
O41 Ba1 O42 C41 2_666 . 45.7(2)
O22 Ba1 O42 C41 2_666 . 98.6(2)
O21 Ba1 O42 C41 . . -30.9(3)
O12 Ba1 O42 C41 . . -104.4(2)
O41 Ba1 O42 C41 . . -0.6(2)
O12 Ba1 O42 C41 2_566 . -179.6(2)
O2W Ba1 O42 C41 . . 119.2(2)
Ba2 Ba1 O42 C41 2_566 . 146.7(3)
Ba1 Ba1 O42 C41 2_666 . 25.3(2)
O31 Ba1 O42 Ba2 . 2_566 94.00(15)
O41 Ba1 O42 Ba2 2_666 2_566 -101.05(9)
O22 Ba1 O42 Ba2 2_666 2_566 -48.09(9)
O21 Ba1 O42 Ba2 . 2_566 -177.63(8)
O12 Ba1 O42 Ba2 . 2_566 108.84(10)
O41 Ba1 O42 Ba2 . 2_566 -147.30(15)
O12 Ba1 O42 Ba2 2_566 2_566 33.65(8)
O2W Ba1 O42 Ba2 . 2_566 -27.48(13)
C41 Ba1 O42 Ba2 . 2_566 -146.7(3)
Ba1 Ba1 O42 Ba2 2_666 2_566 -121.45(9)
