#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006534.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_2006534
loop_
_publ_author_name
'N\"ather, C.'
'Hauck, T.'
'Bock, H.'
_publ_section_title
;
 Bis(barium disaccharinate triglyme)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1244
_journal_page_last               1246
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[Ba(C7 H4 N1 O3 S1)2, (C8 H18 O4)]2'
_chemical_formula_sum            'C44 H52 Ba2 N4 O20 S4'
_chemical_formula_weight         1359.82
_chemical_name_common            'Bis(barium disaccharinate triglyme)'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                76.375(3)
_cell_angle_beta                 81.461(3)
_cell_angle_gamma                71.342(3)
_cell_formula_units_Z            1
_cell_length_a                   8.4068(4)
_cell_length_b                   11.4513(5)
_cell_length_c                   14.9166(6)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      8
_cell_volume                     1318.07(10)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'SHELXL93 CIFTAB'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10571
_diffrn_reflns_theta_max         33.50
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 400
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.722
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   'face-indexed (XPREP; Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.825
_refine_ls_extinction_coef       0.0024(5)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.074
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         9997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.074
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_obs          0.0301
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0265P)^2^+1.7198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0745
_refine_ls_wR_factor_obs         0.0713
_reflns_number_observed          8992
_reflns_number_total             9997
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    sk1065.cif
_[local]_cod_data_source_block   Bariumdisaccharinate
_cod_database_code               2006534
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.01772(5) 0.01933(6) 0.01654(5) -0.00681(4) -0.00044(3) -0.00364(3)
S1 0.0309(3) 0.0264(3) 0.0290(3) -0.0080(2) 0.0065(2) -0.0034(2)
O1 0.0302(8) 0.0360(9) 0.0452(10) -0.0106(7) 0.0036(7) -0.0232(8)
O2 0.0354(10) 0.0418(11) 0.0490(12) -0.0069(8) -0.0057(9) -0.0035(9)
O3 0.0510(13) 0.0479(12) 0.0389(11) -0.0185(10) 0.0193(9) -0.0043(9)
N1 0.0294(9) 0.0263(9) 0.0399(11) -0.0123(8) 0.0054(8) -0.0122(8)
C1 0.0416(12) 0.0213(9) 0.0225(9) -0.0076(8) -0.0035(8) -0.0036(7)
C2 0.058(2) 0.0248(11) 0.0409(14) -0.0012(11) -0.0095(12) -0.0123(10)
C3 0.073(2) 0.0268(12) 0.055(2) -0.0122(13) -0.020(2) -0.0134(12)
C4 0.062(2) 0.0320(13) 0.055(2) -0.0225(13) -0.0186(15) -0.0088(12)
C5 0.0433(14) 0.0294(11) 0.0333(11) -0.0166(10) -0.0064(10) -0.0053(9)
C6 0.0377(11) 0.0214(9) 0.0198(8) -0.0118(8) -0.0026(7) -0.0034(7)
C7 0.0322(11) 0.0255(10) 0.0256(9) -0.0123(8) 0.0011(8) -0.0095(7)
S2 0.0219(2) 0.0194(2) 0.0186(2) -0.0083(2) 0.00013(15) -0.00364(15)
O4 0.0535(11) 0.0282(8) 0.0173(6) -0.0149(8) 0.0012(7) -0.0035(6)
O5 0.0273(7) 0.0210(7) 0.0215(6) -0.0064(6) -0.0006(5) -0.0016(5)
O6 0.0222(7) 0.0279(8) 0.0314(8) -0.0090(6) 0.0011(6) -0.0054(6)
N2 0.0343(9) 0.0253(8) 0.0194(7) -0.0152(7) -0.0005(6) -0.0045(6)
C11 0.0213(8) 0.0183(8) 0.0232(8) -0.0071(6) -0.0010(6) -0.0051(6)
C12 0.0264(9) 0.0240(9) 0.0265(9) -0.0068(7) -0.0017(7) -0.0093(7)
C13 0.0333(11) 0.0247(10) 0.0388(12) -0.0098(9) -0.0044(9) -0.0128(9)
C14 0.0305(11) 0.0225(10) 0.0445(13) -0.0115(8) 0.0010(9) -0.0073(9)
C15 0.0296(10) 0.0199(9) 0.0299(10) -0.0084(8) 0.0035(8) -0.0024(7)
C16 0.0237(9) 0.0184(8) 0.0216(8) -0.0059(7) 0.0005(6) -0.0030(6)
C17 0.0335(10) 0.0197(8) 0.0194(8) -0.0089(8) -0.0016(7) -0.0040(6)
O7 0.0271(8) 0.0297(8) 0.0265(7) -0.0024(6) -0.0019(6) -0.0051(6)
O8 0.0259(7) 0.0354(9) 0.0208(7) -0.0096(6) -0.0009(5) -0.0059(6)
O9 0.0239(7) 0.0263(7) 0.0277(7) -0.0114(6) -0.0004(6) -0.0031(6)
O10 0.0199(7) 0.0408(10) 0.0288(8) -0.0052(6) -0.0031(6) -0.0034(7)
C21 0.0400(14) 0.0413(15) 0.0437(15) -0.0010(12) 0.0023(11) -0.0167(12)
C22 0.0287(10) 0.0293(11) 0.0308(11) -0.0077(8) -0.0081(8) 0.0034(8)
C23 0.0306(11) 0.0376(12) 0.0235(9) -0.0114(9) -0.0060(8) -0.0031(8)
C24 0.0333(11) 0.0393(13) 0.0205(9) -0.0093(10) 0.0029(8) -0.0043(8)
C25 0.0304(11) 0.0307(11) 0.0272(10) -0.0127(9) 0.0070(8) -0.0026(8)
C26 0.0253(11) 0.051(2) 0.0348(12) -0.0197(10) 0.0017(9) -0.0076(11)
C27 0.0202(9) 0.0477(15) 0.0331(11) -0.0048(9) -0.0008(8) -0.0068(10)
C28 0.0273(11) 0.0409(13) 0.0292(11) -0.0048(9) -0.0055(8) -0.0032(9)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Ba1 0.383679(14) 0.000292(11) 0.214799(8) 0.01764(4) Uani d . 1 Ba
S1 0.12012(8) 0.33320(6) 0.35348(4) 0.03023(11) Uani d . 1 S
O1 0.5357(2) 0.1509(2) 0.27214(14) 0.0351(4) Uani d . 1 O
O2 -0.0002(3) 0.4130(2) 0.2886(2) 0.0439(5) Uani d . 1 O
O3 0.0499(3) 0.2870(2) 0.4441(2) 0.0482(5) Uani d . 1 O
N1 0.2534(3) 0.2194(2) 0.3100(2) 0.0308(4) Uani d . 1 N
C1 0.2670(3) 0.4096(2) 0.3645(2) 0.0289(4) Uani d . 1 C
C2 0.2472(4) 0.5155(3) 0.3999(2) 0.0424(6) Uani d . 1 C
H2 0.1406(4) 0.5615(3) 0.4240(2) 0.051 Uiso calc R 1 H
C3 0.3920(5) 0.5510(3) 0.3982(2) 0.0498(8) Uani d . 1 C
H3 0.3829(5) 0.6241(3) 0.4208(2) 0.060 Uiso calc R 1 H
C4 0.5481(5) 0.4832(3) 0.3649(2) 0.0462(7) Uani d . 1 C
H4 0.6438(5) 0.5103(3) 0.3648(2) 0.055 Uiso calc R 1 H
C5 0.5665(4) 0.3758(2) 0.3314(2) 0.0337(5) Uani d . 1 C
H5 0.6735(4) 0.3280(2) 0.3090(2) 0.040 Uiso calc R 1 H
C6 0.4225(3) 0.3407(2) 0.33174(14) 0.0256(4) Uani d . 1 C
C7 0.4106(3) 0.2286(2) 0.3013(2) 0.0264(4) Uani d . 1 C
S2 0.54351(6) 0.17306(5) 0.02100(3) 0.01965(8) Uani d . 1 S
O4 0.6980(3) 0.2292(2) -0.22147(11) 0.0329(4) Uani d . 1 O
O5 0.6417(2) 0.06171(15) 0.08081(10) 0.0241(3) Uani d . 1 O
O6 0.3676(2) 0.2105(2) 0.05516(12) 0.0272(3) Uani d . 1 O
N2 0.5690(3) 0.1554(2) -0.08385(12) 0.0250(3) Uani d . 1 N
C11 0.6325(3) 0.2978(2) 0.00359(14) 0.0205(3) Uani d . 1 C
C12 0.6501(3) 0.3649(2) 0.0656(2) 0.0251(4) Uani d . 1 C
H12 0.6095(3) 0.3486(2) 0.1288(2) 0.030 Uiso calc R 1 H
C13 0.7304(3) 0.4578(2) 0.0306(2) 0.0307(4) Uani d . 1 C
H13 0.7447(3) 0.5062(2) 0.0708(2) 0.037 Uiso calc R 1 H
C14 0.7899(3) 0.4805(2) -0.0620(2) 0.0319(5) Uani d . 1 C
H14 0.8444(3) 0.5440(2) -0.0839(2) 0.038 Uiso calc R 1 H
C15 0.7707(3) 0.4117(2) -0.1231(2) 0.0273(4) Uani d . 1 C
H15 0.8111(3) 0.4274(2) -0.1864(2) 0.033 Uiso calc R 1 H
C16 0.6908(3) 0.3193(2) -0.08868(14) 0.0217(3) Uani d . 1 C
C17 0.6546(3) 0.2325(2) -0.13926(14) 0.0240(4) Uani d . 1 C
O7 0.6926(2) -0.1701(2) 0.27442(12) 0.0293(3) Uani d . 1 O
O8 0.4163(2) -0.1405(2) 0.39619(11) 0.0273(3) Uani d . 1 O
O9 0.0946(2) -0.0056(2) 0.33593(11) 0.0256(3) Uani d . 1 O
O10 0.0781(2) 0.0620(2) 0.14379(12) 0.0313(3) Uani d . 1 O
C21 0.8110(4) -0.2443(3) 0.2153(2) 0.0435(6) Uani d . 1 C
H21A 0.7943(4) -0.2027(3) 0.1506(2) 0.065 Uiso calc R 1 H
H21B 0.7942(4) -0.3275(3) 0.2264(2) 0.065 Uiso calc R 1 H
H21C 0.9257(4) -0.2536(3) 0.2285(2) 0.065 Uiso calc R 1 H
C22 0.7099(3) -0.2252(2) 0.3698(2) 0.0309(4) Uani d . 1 C
H22A 0.8214(3) -0.2294(2) 0.3867(2) 0.037 Uiso calc R 1 H
H22B 0.7007(3) -0.3118(2) 0.3826(2) 0.037 Uiso calc R 1 H
C23 0.5724(3) -0.1454(3) 0.4255(2) 0.0304(4) Uani d . 1 C
H23A 0.5787(3) -0.1827(3) 0.4923(2) 0.036 Uiso calc R 1 H
H23B 0.5837(3) -0.0596(3) 0.4147(2) 0.036 Uiso calc R 1 H
C24 0.2729(3) -0.0999(3) 0.4583(2) 0.0322(5) Uani d . 1 C
H24A 0.2604(3) -0.0138(3) 0.4660(2) 0.039 Uiso calc R 1 H
H24B 0.2859(3) -0.1571(3) 0.5196(2) 0.039 Uiso calc R 1 H
C25 0.1216(3) -0.1018(2) 0.4171(2) 0.0301(4) Uani d . 1 C
H25A 0.1411(3) -0.1848(2) 0.4014(2) 0.036 Uiso calc R 1 H
H25B 0.0216(3) -0.0865(2) 0.4620(2) 0.036 Uiso calc R 1 H
C26 -0.0493(3) 0.0011(3) 0.2927(2) 0.0357(5) Uani d . 1 C
H26A -0.1516(3) 0.0217(3) 0.3355(2) 0.043 Uiso calc R 1 H
H26B -0.0364(3) -0.0812(3) 0.2775(2) 0.043 Uiso calc R 1 H
C27 -0.0668(3) 0.1009(3) 0.2060(2) 0.0353(5) Uani d . 1 C
H27A -0.1708(3) 0.1109(3) 0.1775(2) 0.042 Uiso calc R 1 H
H27B -0.0734(3) 0.1825(3) 0.2203(2) 0.042 Uiso calc R 1 H
C28 0.0520(3) 0.1254(3) 0.0501(2) 0.0341(5) Uani d . 1 C
H28A 0.1542(3) 0.0958(3) 0.0105(2) 0.041 Uiso calc R 1 H
H28B 0.0261(3) 0.2163(3) 0.0457(2) 0.041 Uiso calc R 1 H
H28C -0.0422(3) 0.1078(3) 0.0300(2) 0.041 Uiso calc R 1 H
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O10 Ba1 O1 . . 130.02(6) n
O10 Ba1 O8 . . 117.43(5) n
O1 Ba1 O8 . . 84.88(6) n
O10 Ba1 O9 . . 60.51(5) n
O1 Ba1 O9 . . 106.98(5) n
O8 Ba1 O9 . . 60.01(5) n
O10 Ba1 O7 . . 153.34(6) n
O1 Ba1 O7 . . 76.64(6) n
O8 Ba1 O7 . . 57.55(5) n
O9 Ba1 O7 . . 116.79(5) n
O10 Ba1 N2 . 2_655 74.06(6) n
O1 Ba1 N2 . 2_655 141.59(5) n
O8 Ba1 N2 . 2_655 111.86(5) n
O9 Ba1 N2 . 2_655 111.33(5) n
O7 Ba1 N2 . 2_655 83.80(6) n
O10 Ba1 O5 . . 113.48(5) n
O1 Ba1 O5 . . 68.07(5) n
O8 Ba1 O5 . . 128.49(5) n
O9 Ba1 O5 . . 167.92(5) n
O7 Ba1 O5 . . 73.53(5) n
N2 Ba1 O5 2_655 . 74.85(5) n
O10 Ba1 O4 . 2_655 71.30(6) n
O1 Ba1 O4 . 2_655 155.24(6) n
O8 Ba1 O4 . 2_655 72.41(5) n
O9 Ba1 O4 . 2_655 70.34(5) n
O7 Ba1 O4 . 2_655 82.77(6) n
N2 Ba1 O4 2_655 2_655 46.81(5) n
O5 Ba1 O4 . 2_655 118.97(5) n
O10 Ba1 O6 . . 72.00(5) n
O1 Ba1 O6 . . 76.61(6) n
O8 Ba1 O6 . . 160.55(5) n
O9 Ba1 O6 . . 119.82(5) n
O7 Ba1 O6 . . 122.11(5) n
N2 Ba1 O6 2_655 . 86.73(5) n
O5 Ba1 O6 . . 48.94(4) n
O4 Ba1 O6 2_655 . 126.83(5) n
O10 Ba1 N1 . . 89.90(6) n
O1 Ba1 N1 . . 46.21(5) n
O8 Ba1 N1 . . 83.46(6) n
O9 Ba1 N1 . . 66.44(5) n
O7 Ba1 N1 . . 113.95(6) n
N2 Ba1 N1 2_655 . 161.51(6) n
O5 Ba1 N1 . . 104.27(5) n
O4 Ba1 N1 2_655 . 136.67(5) n
O6 Ba1 N1 . . 79.46(5) n
O10 Ba1 C17 . 2_655 68.86(6) n
O1 Ba1 C17 . 2_655 159.66(6) n
O8 Ba1 C17 . 2_655 92.22(5) n
O9 Ba1 C17 . 2_655 88.69(5) n
O7 Ba1 C17 . 2_655 84.80(6) n
N2 Ba1 C17 2_655 2_655 24.79(5) n
O5 Ba1 C17 . 2_655 98.90(5) n
O4 Ba1 C17 2_655 2_655 22.21(5) n
O6 Ba1 C17 . 2_655 107.21(5) n
N1 Ba1 C17 . 2_655 153.47(6) n
O10 Ba1 S2 . . 92.40(4) n
O1 Ba1 S2 . . 71.51(4) n
O8 Ba1 S2 . . 149.85(4) n
O9 Ba1 S2 . . 144.35(4) n
O7 Ba1 S2 . . 97.84(4) n
N2 Ba1 S2 2_655 . 78.97(4) n
O5 Ba1 S2 . . 24.39(3) n
O4 Ba1 S2 2_655 . 125.57(3) n
O6 Ba1 S2 . . 24.58(3) n
N1 Ba1 S2 . . 92.87(4) n
C17 Ba1 S2 2_655 . 103.37(4) n
O2 S1 O3 . . 115.73(14) y
O2 S1 N1 . . 111.41(13) y
O3 S1 N1 . . 111.21(13) y
O2 S1 C1 . . 110.59(12) y
O3 S1 C1 . . 109.48(13) y
N1 S1 C1 . . 96.81(11) y
C7 O1 Ba1 . . 100.86(14) n
C7 N1 S1 . . 111.3(2) y
C7 N1 Ba1 . . 88.78(13) n
S1 N1 Ba1 . . 159.37(12) n
C6 C1 C2 . . 121.8(3) n
C6 C1 S1 . . 106.8(2) y
C2 C1 S1 . . 131.4(2) y
C1 C2 C3 . . 116.6(3) n
C4 C3 C2 . . 122.0(3) n
C3 C4 C5 . . 120.6(3) n
C6 C5 C4 . . 117.6(3) n
C1 C6 C5 . . 121.2(2) n
C1 C6 C7 . . 111.2(2) n
C5 C6 C7 . . 127.6(2) n
O1 C7 N1 . . 123.7(2) y
O1 C7 C6 . . 122.4(2) y
N1 C7 C6 . . 113.9(2) y
O6 S2 O5 . . 112.08(10) y
O6 S2 N2 . . 112.80(11) y
O5 S2 N2 . . 111.14(10) y
O6 S2 C11 . . 111.52(10) y
O5 S2 C11 . . 110.98(10) y
N2 S2 C11 . . 97.49(10) y
O6 S2 Ba1 . . 57.64(7) n
O5 S2 Ba1 . . 54.56(6) n
N2 S2 Ba1 . . 128.86(7) n
C11 S2 Ba1 . . 133.55(7) n
C17 O4 Ba1 . 2_655 95.07(14) n
S2 O5 Ba1 . . 101.05(8) n
S2 O6 Ba1 . . 97.77(8) n
C17 N2 S2 . . 111.61(15) y
C17 N2 Ba1 . 2_655 94.22(12) n
S2 N2 Ba1 . 2_655 150.15(10) n
C16 C11 C12 . . 122.8(2) n
C16 C11 S2 . . 106.86(15) y
C12 C11 S2 . . 130.3(2) y
C11 C12 C13 . . 116.7(2) n
C14 C13 C12 . . 121.2(2) n
C13 C14 C15 . . 121.1(2) n
C16 C15 C14 . . 118.0(2) n
C11 C16 C15 . . 120.2(2) n
C11 C16 C17 . . 111.1(2) n
C15 C16 C17 . . 128.6(2) n
O4 C17 N2 . . 122.9(2) y
O4 C17 C16 . . 124.4(2) y
N2 C17 C16 . . 112.7(2) y
O4 C17 Ba1 . 2_655 62.73(12) n
N2 C17 Ba1 . 2_655 60.98(11) n
C16 C17 Ba1 . 2_655 168.16(14) n
C22 O7 C21 . . 112.4(2) n
C22 O7 Ba1 . . 120.56(14) n
C21 O7 Ba1 . . 122.2(2) n
C23 O8 C24 . . 114.7(2) n
C23 O8 Ba1 . . 108.87(13) n
C24 O8 Ba1 . . 113.31(14) n
C25 O9 C26 . . 112.0(2) n
C25 O9 Ba1 . . 115.10(13) n
C26 O9 Ba1 . . 114.87(13) n
C28 O10 C27 . . 112.6(2) n
C28 O10 Ba1 . . 121.82(14) n
C27 O10 Ba1 . . 115.67(14) n
O7 C22 C23 . . 108.2(2) n
O8 C23 C22 . . 107.2(2) n
O8 C24 C25 . . 107.3(2) n
O9 C25 C24 . . 108.0(2) n
O9 C26 C27 . . 109.2(2) n
O10 C27 C26 . . 107.6(2) n
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 O10 . 2.741(2) y
Ba1 O1 . 2.787(2) y
Ba1 O8 . 2.807(2) y
Ba1 O9 . 2.814(2) y
Ba1 O7 . 2.823(2) y
Ba1 N2 2_655 2.848(2) ?
Ba1 O5 . 2.867(2) y
Ba1 O4 2_655 2.898(2) ?
Ba1 O6 . 2.945(2) y
Ba1 N1 . 2.995(2) y
Ba1 C17 2_655 3.248(2) ?
Ba1 S2 . 3.4538(5) n
S1 O2 . 1.441(2) y
S1 O3 . 1.442(2) y
S1 N1 . 1.620(2) y
S1 C1 . 1.772(3) y
O1 C7 . 1.239(3) y
N1 C7 . 1.343(3) y
C1 C6 . 1.380(3) n
C1 C2 . 1.386(3) n
C2 C3 . 1.397(5) n
C3 C4 . 1.381(5) n
C4 C5 . 1.391(4) n
C5 C6 . 1.391(3) n
C6 C7 . 1.495(3) n
S2 O6 . 1.450(2) y
S2 O5 . 1.453(2) y
S2 N2 . 1.598(2) y
S2 C11 . 1.766(2) y
O4 C17 . 1.232(3) y
O4 Ba1 2_655 2.898(2) y
N2 C17 . 1.365(3) y
N2 Ba1 2_655 2.848(2) y
C11 C16 . 1.383(3) n
C11 C12 . 1.383(3) n
C12 C13 . 1.398(3) n
C13 C14 . 1.390(4) n
C14 C15 . 1.393(3) n
C15 C16 . 1.389(3) n
C16 C17 . 1.506(3) n
C17 Ba1 2_655 3.248(2) n
O7 C22 . 1.422(3) n
O7 C21 . 1.429(3) n
O8 C23 . 1.424(3) n
O8 C24 . 1.428(3) n
O9 C25 . 1.423(3) n
O9 C26 . 1.426(3) n
O10 C28 . 1.428(3) n
O10 C27 . 1.434(3) n
C22 C23 . 1.503(4) n
C24 C25 . 1.500(4) n
C26 C27 . 1.501(4) n
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
_geom_torsion_publ_flag
O10 Ba1 O1 C7 . . 32.1(2) n
O8 Ba1 O1 C7 . . -89.8(2) n
O9 Ba1 O1 C7 . . -33.3(2) n
O7 Ba1 O1 C7 . . -147.6(2) n
N2 Ba1 O1 C7 2_655 . 150.93(14) n
O5 Ba1 O1 C7 . . 135.0(2) n
O4 Ba1 O1 C7 2_655 . -113.1(2) n
O6 Ba1 O1 C7 . . 84.2(2) n
N1 Ba1 O1 C7 . . -3.97(15) n
C17 Ba1 O1 C7 2_655 . -172.3(2) n
S2 Ba1 O1 C7 . . 109.2(2) n
O2 S1 N1 C7 . . 115.7(2) n
O3 S1 N1 C7 . . -113.6(2) n
C1 S1 N1 C7 . . 0.4(2) n
O2 S1 N1 Ba1 . . -50.3(4) n
O3 S1 N1 Ba1 . . 80.4(4) n
C1 S1 N1 Ba1 . . -165.6(3) n
O10 Ba1 N1 C7 . . -149.60(15) n
O1 Ba1 N1 C7 . . 3.59(13) n
O8 Ba1 N1 C7 . . 92.76(15) n
O9 Ba1 N1 C7 . . 152.8(2) n
O7 Ba1 N1 C7 . . 42.7(2) n
N2 Ba1 N1 C7 2_655 . -120.2(2) n
O5 Ba1 N1 C7 . . -35.4(2) n
O4 Ba1 N1 C7 2_655 . 148.37(13) n
O6 Ba1 N1 C7 . . -77.90(14) n
C17 Ba1 N1 C7 2_655 . 174.57(13) n
S2 Ba1 N1 C7 . . -57.20(14) n
O10 Ba1 N1 S1 . . 17.4(4) n
O1 Ba1 N1 S1 . . 170.6(4) n
O8 Ba1 N1 S1 . . -100.3(3) n
O9 Ba1 N1 S1 . . -40.2(3) n
O7 Ba1 N1 S1 . . -150.3(3) n
N2 Ba1 N1 S1 2_655 . 46.8(4) n
O5 Ba1 N1 S1 . . 131.6(3) n
O4 Ba1 N1 S1 2_655 . -44.7(4) n
O6 Ba1 N1 S1 . . 89.1(4) n
C17 Ba1 N1 S1 2_655 . -18.5(4) n
S2 Ba1 N1 S1 . . 109.8(3) n
O2 S1 C1 C6 . . -115.6(2) n
O3 S1 C1 C6 . . 115.8(2) n
N1 S1 C1 C6 . . 0.4(2) n
O2 S1 C1 C2 . . 66.0(3) n
O3 S1 C1 C2 . . -62.6(3) n
N1 S1 C1 C2 . . -178.0(3) n
C6 C1 C2 C3 . . 1.8(4) n
S1 C1 C2 C3 . . 180.0(2) n
C1 C2 C3 C4 . . -1.2(5) n
C2 C3 C4 C5 . . 0.0(5) n
C3 C4 C5 C6 . . 0.8(4) n
C2 C1 C6 C5 . . -1.1(4) n
S1 C1 C6 C5 . . -179.6(2) n
C2 C1 C6 C7 . . 177.6(2) n
S1 C1 C6 C7 . . -0.9(2) n
C4 C5 C6 C1 . . -0.3(4) n
C4 C5 C6 C7 . . -178.7(2) n
Ba1 O1 C7 N1 . . 7.7(3) n
Ba1 O1 C7 C6 . . -173.5(2) n
S1 N1 C7 O1 . . 177.9(2) n
Ba1 N1 C7 O1 . . -7.0(3) n
S1 N1 C7 C6 . . -1.0(3) n
Ba1 N1 C7 C6 . . 174.1(2) n
C1 C6 C7 O1 . . -177.6(2) n
C5 C6 C7 O1 . . 1.0(4) n
C1 C6 C7 N1 . . 1.3(3) n
C5 C6 C7 N1 . . 179.9(2) n
O10 Ba1 S2 O6 . . 33.38(9) n
O1 Ba1 S2 O6 . . -98.27(9) n
O8 Ba1 S2 O6 . . -138.56(11) n
O9 Ba1 S2 O6 . . -4.71(10) n
O7 Ba1 S2 O6 . . -171.30(9) n
N2 Ba1 S2 O6 2_655 . 106.63(9) n
O5 Ba1 S2 O6 . . -175.78(12) n
O4 Ba1 S2 O6 2_655 . 102.00(10) n
O6 Ba1 S2 O6 . . 0.0 n
N1 Ba1 S2 O6 . . -56.64(9) n
C17 Ba1 S2 O6 2_655 . 102.22(9) n
O10 Ba1 S2 O5 . . -150.84(9) n
O1 Ba1 S2 O5 . . 77.51(9) n
O8 Ba1 S2 O5 . . 37.23(11) n
O9 Ba1 S2 O5 . . 171.07(10) n
O7 Ba1 S2 O5 . . 4.48(9) n
N2 Ba1 S2 O5 2_655 . -77.59(9) n
O5 Ba1 S2 O5 . . 0.0 n
O4 Ba1 S2 O5 2_655 . -82.22(9) n
O6 Ba1 S2 O5 . . 175.78(12) n
N1 Ba1 S2 O5 . . 119.14(9) n
C17 Ba1 S2 O5 2_655 . -82.00(9) n
O10 Ba1 S2 N2 . . -61.12(11) n
O1 Ba1 S2 N2 . . 167.22(11) n
O8 Ba1 S2 N2 . . 126.94(12) n
O9 Ba1 S2 N2 . . -99.22(12) n
O7 Ba1 S2 N2 . . 94.20(11) n
N2 Ba1 S2 N2 2_655 . 12.13(14) n
O5 Ba1 S2 N2 . . 89.71(13) n
O4 Ba1 S2 N2 2_655 . 7.50(11) n
O6 Ba1 S2 N2 . . -94.50(13) n
N1 Ba1 S2 N2 . . -151.14(11) n
C17 Ba1 S2 N2 2_655 . 7.71(11) n
O10 Ba1 S2 C11 . . 123.20(10) n
O1 Ba1 S2 C11 . . -8.45(10) n
O8 Ba1 S2 C11 . . -48.74(12) n
O9 Ba1 S2 C11 . . 85.11(11) n
O7 Ba1 S2 C11 . . -81.48(10) n
N2 Ba1 S2 C11 2_655 . -163.55(10) n
O5 Ba1 S2 C11 . . -85.96(12) n
O4 Ba1 S2 C11 2_655 . -168.18(11) n
O6 Ba1 S2 C11 . . 89.82(13) n
N1 Ba1 S2 C11 . . 33.18(10) n
C17 Ba1 S2 C11 2_655 . -167.96(10) n
O6 S2 O5 Ba1 . . 3.84(11) n
N2 S2 O5 Ba1 . . -123.40(8) n
C11 S2 O5 Ba1 . . 129.26(8) n
Ba1 S2 O5 Ba1 . . 0.0 n
O10 Ba1 O5 S2 . . 32.06(10) n
O1 Ba1 O5 S2 . . -93.45(9) n
O8 Ba1 O5 S2 . . -157.16(7) n
O9 Ba1 O5 S2 . . -25.6(3) n
O7 Ba1 O5 S2 . . -175.37(9) n
N2 Ba1 O5 S2 2_655 . 96.73(9) n
O4 Ba1 O5 S2 2_655 . 112.91(8) n
O6 Ba1 O5 S2 . . -2.33(7) n
N1 Ba1 O5 S2 . . -64.17(9) n
C17 Ba1 O5 S2 2_655 . 102.79(8) n
S2 Ba1 O5 S2 . . 0.0 n
O5 S2 O6 Ba1 . . -3.71(10) n
N2 S2 O6 Ba1 . . 122.64(9) n
C11 S2 O6 Ba1 . . -128.83(8) n
Ba1 S2 O6 Ba1 . . 0.0 n
O10 Ba1 O6 S2 . . -144.69(9) n
O1 Ba1 O6 S2 . . 74.74(8) n
O8 Ba1 O6 S2 . . 93.0(2) n
O9 Ba1 O6 S2 . . 176.84(7) n
O7 Ba1 O6 S2 . . 10.19(11) n
N2 Ba1 O6 S2 2_655 . -70.39(9) n
O5 Ba1 O6 S2 . . 2.31(6) n
O4 Ba1 O6 S2 2_655 . -96.33(9) n
N1 Ba1 O6 S2 . . 121.95(9) n
C17 Ba1 O6 S2 2_655 . -84.53(9) n
S2 Ba1 O6 S2 . . 0.0 n
O6 S2 N2 C17 . . 121.4(2) n
O5 S2 N2 C17 . . -111.7(2) n
C11 S2 N2 C17 . . 4.2(2) n
Ba1 S2 N2 C17 . . -172.61(12) n
O6 S2 N2 Ba1 . 2_655 -90.5(2) n
O5 S2 N2 Ba1 . 2_655 36.4(2) n
C11 S2 N2 Ba1 . 2_655 152.4(2) n
Ba1 S2 N2 Ba1 . 2_655 -24.5(3) n
O6 S2 C11 C16 . . -121.3(2) n
O5 S2 C11 C16 . . 113.0(2) n
N2 S2 C11 C16 . . -3.1(2) n
Ba1 S2 C11 C16 . . 173.50(10) n
O6 S2 C11 C12 . . 60.2(2) n
O5 S2 C11 C12 . . -65.6(2) n
N2 S2 C11 C12 . . 178.3(2) n
Ba1 S2 C11 C12 . . -5.1(3) n
C16 C11 C12 C13 . . 0.2(3) n
S2 C11 C12 C13 . . 178.6(2) n
C11 C12 C13 C14 . . -0.3(4) n
C12 C13 C14 C15 . . 0.2(4) n
C13 C14 C15 C16 . . -0.2(4) n
C12 C11 C16 C15 . . -0.2(3) n
S2 C11 C16 C15 . . -178.9(2) n
C12 C11 C16 C17 . . 179.9(2) n
S2 C11 C16 C17 . . 1.2(2) n
C14 C15 C16 C11 . . 0.1(3) n
C14 C15 C16 C17 . . -179.9(2) n
Ba1 O4 C17 N2 2_655 . -10.3(2) n
Ba1 O4 C17 C16 2_655 . 168.9(2) n
Ba1 O4 C17 Ba1 2_655 2_655 0.0 n
S2 N2 C17 O4 . . 175.2(2) n
Ba1 N2 C17 O4 2_655 . 10.5(2) n
S2 N2 C17 C16 . . -4.1(2) n
Ba1 N2 C17 C16 2_655 . -168.8(2) n
S2 N2 C17 Ba1 . 2_655 164.7(2) n
Ba1 N2 C17 Ba1 2_655 2_655 0.0 n
C11 C16 C17 O4 . . -177.6(2) n
C15 C16 C17 O4 . . 2.5(4) n
C11 C16 C17 N2 . . 1.8(3) n
C15 C16 C17 N2 . . -178.2(2) n
C11 C16 C17 Ba1 . 2_655 -53.8(8) n
C15 C16 C17 Ba1 . 2_655 126.2(6) n
O10 Ba1 O7 C22 . . -96.6(2) n
O1 Ba1 O7 C22 . . 82.9(2) n
O8 Ba1 O7 C22 . . -9.5(2) n
O9 Ba1 O7 C22 . . -19.6(2) n
N2 Ba1 O7 C22 2_655 . -130.4(2) n
O5 Ba1 O7 C22 . . 153.6(2) n
O4 Ba1 O7 C22 2_655 . -83.2(2) n
O6 Ba1 O7 C22 . . 147.5(2) n
N1 Ba1 O7 C22 . . 55.0(2) n
C17 Ba1 O7 C22 2_655 . -105.5(2) n
S2 Ba1 O7 C22 . . 151.7(2) n
O10 Ba1 O7 C21 . . 57.0(2) n
O1 Ba1 O7 C21 . . -123.4(2) n
O8 Ba1 O7 C21 . . 144.1(2) n
O9 Ba1 O7 C21 . . 134.1(2) n
N2 Ba1 O7 C21 2_655 . 23.3(2) n
O5 Ba1 O7 C21 . . -52.7(2) n
O4 Ba1 O7 C21 2_655 . 70.4(2) n
O6 Ba1 O7 C21 . . -58.9(2) n
N1 Ba1 O7 C21 . . -151.3(2) n
C17 Ba1 O7 C21 2_655 . 48.2(2) n
S2 Ba1 O7 C21 . . -54.7(2) n
O10 Ba1 O8 C23 . . -170.69(14) n
O1 Ba1 O8 C23 . . -37.77(15) n
O9 Ba1 O8 C23 . . -150.7(2) n
O7 Ba1 O8 C23 . . 39.64(14) n
N2 Ba1 O8 C23 2_655 . 106.50(15) n
O5 Ba1 O8 C23 . . 18.8(2) n
O4 Ba1 O8 C23 2_655 . 132.2(2) n
O6 Ba1 O8 C23 . . -55.6(2) n
N1 Ba1 O8 C23 . . -84.21(15) n
C17 Ba1 O8 C23 2_655 . 122.05(15) n
S2 Ba1 O8 C23 . . 0.2(2) n
O10 Ba1 O8 C24 . . -41.8(2) n
O1 Ba1 O8 C24 . . 91.1(2) n
O9 Ba1 O8 C24 . . -21.88(15) n
O7 Ba1 O8 C24 . . 168.5(2) n
N2 Ba1 O8 C24 2_655 . -124.6(2) n
O5 Ba1 O8 C24 . . 147.70(15) n
O4 Ba1 O8 C24 2_655 . -98.9(2) n
O6 Ba1 O8 C24 . . 73.3(2) n
N1 Ba1 O8 C24 . . 44.6(2) n
C17 Ba1 O8 C24 2_655 . -109.1(2) n
S2 Ba1 O8 C24 . . 129.09(14) n
O10 Ba1 O9 C25 . . 145.2(2) n
O1 Ba1 O9 C25 . . -88.0(2) n
O8 Ba1 O9 C25 . . -14.45(14) n
O7 Ba1 O9 C25 . . -4.6(2) n
N2 Ba1 O9 C25 2_655 . 89.2(2) n
O5 Ba1 O9 C25 . . -151.9(2) n
O4 Ba1 O9 C25 2_655 . 66.09(15) n
O6 Ba1 O9 C25 . . -171.98(14) n
N1 Ba1 O9 C25 . . -110.7(2) n
C17 Ba1 O9 C25 2_655 . 78.9(2) n
S2 Ba1 O9 C25 . . -169.73(13) n
O10 Ba1 O9 C26 . . 12.9(2) n
O1 Ba1 O9 C26 . . 139.8(2) n
O8 Ba1 O9 C26 . . -146.7(2) n
O7 Ba1 O9 C26 . . -136.9(2) n
N2 Ba1 O9 C26 2_655 . -43.0(2) n
O5 Ba1 O9 C26 . . 75.9(3) n
O4 Ba1 O9 C26 2_655 . -66.2(2) n
O6 Ba1 O9 C26 . . 55.8(2) n
N1 Ba1 O9 C26 . . 117.1(2) n
C17 Ba1 O9 C26 2_655 . -53.4(2) n
S2 Ba1 O9 C26 . . 58.0(2) n
O1 Ba1 O10 C28 . . 76.9(2) n
O8 Ba1 O10 C28 . . -175.4(2) n
O9 Ba1 O10 C28 . . 164.8(2) n
O7 Ba1 O10 C28 . . -103.7(2) n
N2 Ba1 O10 C28 2_655 . -68.7(2) n
O5 Ba1 O10 C28 . . -3.5(2) n
O4 Ba1 O10 C28 2_655 . -117.7(2) n
O6 Ba1 O10 C28 . . 23.1(2) n
N1 Ba1 O10 C28 . . 102.0(2) n
C17 Ba1 O10 C28 2_655 . -94.2(2) n
S2 Ba1 O10 C28 . . 9.2(2) n
O1 Ba1 O10 C27 . . -66.2(2) n
O8 Ba1 O10 C27 . . 41.6(2) n
O9 Ba1 O10 C27 . . 21.7(2) n
O7 Ba1 O10 C27 . . 113.3(2) n
N2 Ba1 O10 C27 2_655 . 148.3(2) n
O5 Ba1 O10 C27 . . -146.6(2) n
O4 Ba1 O10 C27 2_655 . 99.2(2) n
O6 Ba1 O10 C27 . . -120.0(2) n
N1 Ba1 O10 C27 . . -41.0(2) n
C17 Ba1 O10 C27 2_655 . 122.7(2) n
S2 Ba1 O10 C27 . . -133.9(2) n
C21 O7 C22 C23 . . -175.9(2) n
Ba1 O7 C22 C23 . . -19.9(3) n
C24 O8 C23 C22 . . 163.0(2) n
Ba1 O8 C23 C22 . . -68.9(2) n
O7 C22 C23 O8 . . 58.2(2) n
C23 O8 C24 C25 . . -179.5(2) n
Ba1 O8 C24 C25 . . 54.7(2) n
C26 O9 C25 C24 . . -179.0(2) n
Ba1 O9 C25 C24 . . 47.4(2) n
O8 C24 C25 O9 . . -68.1(2) n
C25 O9 C26 C27 . . -177.9(2) n
Ba1 O9 C26 C27 . . -44.2(3) n
C28 O10 C27 C26 . . 160.8(2) n
Ba1 O10 C27 C26 . . -52.7(3) n
O9 C26 C27 O10 . . 63.8(3) n