#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/30/2013005.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_2013005
loop_
_publ_author_name
'Suchada Chantrapromma'
'Anwar Usman'
'Hoong-Kun Fun'
_publ_section_title
;
 Di-μ-sulfido-bis[diaqua(18-crown-6)barium(II)]--saccharin (1/2)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m534
_journal_page_last               m536
_journal_paper_doi               10.1107/S0108270102016712
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Ba2 (C12 H24 O6)2 (H2 O)4 S2] (C7 H5 N O3 S)2'
_chemical_formula_moiety         'C24 H56 Ba2 O16 S2 2+ , 2C7 H5 N O3 S -'
_chemical_formula_sum            'C38 H66 Ba2 N2 O22 S4'
_chemical_formula_weight         1305.85
_chemical_name_common
'Diaqua(18-crown-6)barium(II)sulfide saccharin'
_chemical_name_systematic
;
di-(μ-sulfido-1:2κ²S)bis[(diaqua-1,4,7,10,13,16-hexaoxacyclooctadecane-
6\kO)barium(II)] bis(saccharin)
;
_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                109.1950(10)
_cell_angle_beta                 103.3830(10)
_cell_angle_gamma                96.3740(10)
_cell_formula_units_Z            1
_cell_length_a                   8.5668(5)
_cell_length_b                   11.9073(6)
_cell_length_c                   14.0768(8)
_cell_measurement_reflns_used    6797
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.55
_cell_volume                     1291.63(12)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
'SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.012
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8231
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.754
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.18
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0544P)²+2.0593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.100
_refine_ls_wR_factor_ref         0.102
_reflns_number_gt                5704
_reflns_number_total             6090
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            av1115.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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1291.60(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2013005
_cod_database_fobs_code          2013005
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 0.14244(2) 0.159804(17) 0.692474(15) 0.03004(8) Uani d . 1 . . Ba
S1 0.15027(12) -0.09419(9) 0.51629(8) 0.0426(2) Uani d . 1 . . S
S2 0.30448(14) 0.27839(10) 0.24311(8) 0.0450(2) Uani d . 1 . . S
O1 0.1432(4) 0.1522(2) 0.8984(2) 0.0414(6) Uani d . 1 . . O
O2 0.3742(3) 0.0563(2) 0.8046(2) 0.0380(6) Uani d . 1 . . O
O3 0.4661(3) 0.1670(3) 0.6711(2) 0.0411(6) Uani d . 1 . . O
O4 0.2645(3) 0.2891(3) 0.5733(2) 0.0420(6) Uani d . 1 . . O
O5 0.0451(3) 0.3811(2) 0.6795(2) 0.0378(5) Uani d . 1 . . O
O6 -0.0633(3) 0.2806(2) 0.8142(2) 0.0410(6) Uani d . 1 . . O
O1W -0.0826(5) -0.0491(3) 0.6702(3) 0.0604(9) Uani d . 1 . . O
H2W1 -0.0994 -0.1011 0.6076 0.091 Uiso d R 1 . . H
H1W1 -0.1309 -0.0852 0.7020 0.091 Uiso d R 1 . . H
O2W 0.3686(4) 0.3481(3) 0.8633(2) 0.0532(8) Uani d . 1 . . O
H2W2 0.4539 0.3881 0.8595 0.080 Uiso d R 1 . . H
H1W2 0.3881 0.3462 0.9246 0.080 Uiso d R 1 . . H
O7 0.2985(6) 0.3452(4) 0.3476(3) 0.0804(13) Uani d . 1 . . O
O8 0.2163(5) 0.1528(3) 0.1988(3) 0.0648(9) Uani d . 1 . . O
O9 0.3644(4) 0.4444(3) 0.0744(2) 0.0430(6) Uani d . 1 . . O
N1 0.2496(4) 0.3486(3) 0.1664(3) 0.0394(7) Uani d . 1 . . N
H1 0.1530 0.3634 0.1500 0.047 Uiso d R 1 . . H
C1 0.1993(6) 0.0491(4) 0.9130(3) 0.0493(10) Uani d . 1 . . C
H1A 0.1293 -0.0251 0.8597 0.059 Uiso calc R 1 . . H
H1B 0.1967 0.0485 0.9814 0.059 Uiso calc R 1 . . H
C2 0.3703(6) 0.0570(4) 0.9050(3) 0.0512(11) Uani d . 1 . . C
H2A 0.4396 0.1310 0.9588 0.061 Uiso calc R 1 . . H
H2B 0.4126 -0.0114 0.9162 0.061 Uiso calc R 1 . . H
C3 0.5389(5) 0.0803(4) 0.7998(4) 0.0492(10) Uani d . 1 . . C
H3A 0.5975 0.0220 0.8186 0.059 Uiso calc R 1 . . H
H3B 0.5944 0.1609 0.8496 0.059 Uiso calc R 1 . . H
C4 0.5390(5) 0.0716(4) 0.6922(4) 0.0479(10) Uani d . 1 . . C
H4A 0.6503 0.0803 0.6870 0.057 Uiso calc R 1 . . H
H4B 0.4768 -0.0068 0.6415 0.057 Uiso calc R 1 . . H
C5 0.4674(5) 0.1703(4) 0.5711(3) 0.0486(10) Uani d . 1 . . C
H5A 0.3860 0.1035 0.5160 0.058 Uiso calc R 1 . . H
H5B 0.5742 0.1628 0.5604 0.058 Uiso calc R 1 . . H
C6 0.4297(5) 0.2875(5) 0.5683(4) 0.0521(10) Uani d . 1 . . C
H6A 0.5051 0.3542 0.6273 0.062 Uiso calc R 1 . . H
H6B 0.4411 0.2965 0.5040 0.062 Uiso calc R 1 . . H
C7 0.2221(6) 0.4034(4) 0.5788(3) 0.0492(10) Uani d . 1 . . C
H7A 0.2307 0.4192 0.5167 0.059 Uiso calc R 1 . . H
H7B 0.2971 0.4680 0.6397 0.059 Uiso calc R 1 . . H
C8 0.0531(6) 0.4007(4) 0.5862(3) 0.0472(9) Uani d . 1 . . C
H8A 0.0220 0.4771 0.5880 0.057 Uiso calc R 1 . . H
H8B -0.0220 0.3359 0.5255 0.057 Uiso calc R 1 . . H
C9 -0.1102(5) 0.3895(4) 0.6980(4) 0.0506(10) Uani d . 1 . . C
H9A -0.1925 0.3201 0.6471 0.061 Uiso calc R 1 . . H
H9B -0.1422 0.4627 0.6909 0.061 Uiso calc R 1 . . H
C10 -0.0981(6) 0.3926(4) 0.8062(4) 0.0547(11) Uani d . 1 . . C
H10A -0.0118 0.4597 0.8565 0.066 Uiso calc R 1 . . H
H10B -0.2005 0.4051 0.8222 0.066 Uiso calc R 1 . . H
C11 -0.0416(5) 0.2840(4) 0.9186(3) 0.0474(10) Uani d . 1 . . C
H11A -0.1401 0.2984 0.9395 0.057 Uiso calc R 1 . . H
H11B 0.0485 0.3497 0.9666 0.057 Uiso calc R 1 . . H
C12 -0.0060(5) 0.1650(4) 0.9232(3) 0.0471(9) Uani d . 1 . . C
H12A 0.0031 0.1640 0.9929 0.057 Uiso calc R 1 . . H
H12B -0.0937 0.0987 0.8732 0.057 Uiso calc R 1 . . H
C13 0.5089(5) 0.2828(3) 0.2368(3) 0.0408(8) Uani d . 1 . . C
C14 0.6367(7) 0.2418(4) 0.2864(4) 0.0586(12) Uani d . 1 . . C
H14 0.6252 0.2052 0.3341 0.070 Uiso calc R 1 . . H
C15 0.7825(6) 0.2581(4) 0.2616(5) 0.0695(16) Uani d . 1 . . C
H15 0.8709 0.2311 0.2930 0.083 Uiso calc R 1 . . H
C16 0.8001(6) 0.3130(5) 0.1919(5) 0.0667(15) Uani d . 1 . . C
H16 0.8997 0.3218 0.1767 0.080 Uiso calc R 1 . . H
C17 0.6726(5) 0.3555(4) 0.1439(4) 0.0494(10) Uani d . 1 . . C
H17 0.6849 0.3930 0.0969 0.059 Uiso calc R 1 . . H
C18 0.5253(5) 0.3401(3) 0.1684(3) 0.0360(7) Uani d . 1 . . C
C19 0.3718(4) 0.3821(3) 0.1305(3) 0.0342(7) Uani d . 1 . . C
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
O2W Ba1 O3 . . 68.96(9)
O2W Ba1 O1W . . 134.69(9)
O3 Ba1 O1W . . 126.57(10)
O2W Ba1 O2 . . 70.95(9)
O3 Ba1 O2 . . 58.95(8)
O1W Ba1 O2 . . 82.74(10)
O2W Ba1 O5 . . 75.12(9)
O3 Ba1 O5 . . 107.66(8)
O1W Ba1 O5 . . 123.58(10)
O2 Ba1 O5 . . 146.06(8)
O2W Ba1 O4 . . 82.65(8)
O3 Ba1 O4 . . 57.91(8)
O1W Ba1 O4 . . 142.66(9)
O2 Ba1 O4 . . 116.64(8)
O5 Ba1 O4 . . 56.91(8)
O2W Ba1 O6 . . 76.76(9)
O3 Ba1 O6 . . 145.50(8)
O1W Ba1 O6 . . 81.04(9)
O2 Ba1 O6 . . 113.32(8)
O5 Ba1 O6 . . 58.12(8)
O4 Ba1 O6 . . 114.81(8)
O2W Ba1 O1 . . 65.38(8)
O3 Ba1 O1 . . 109.46(8)
O1W Ba1 O1 . . 69.38(9)
O2 Ba1 O1 . . 56.94(8)
O5 Ba1 O1 . . 108.85(8)
O4 Ba1 O1 . . 147.89(8)
O6 Ba1 O1 . . 56.76(8)
O2W Ba1 S1 . 2_556 145.47(7)
O3 Ba1 S1 . 2_556 117.17(6)
O1W Ba1 S1 . 2_556 71.69(7)
O2 Ba1 S1 . 2_556 142.93(6)
O5 Ba1 S1 . 2_556 70.70(6)
O4 Ba1 S1 . 2_556 74.86(6)
O6 Ba1 S1 . 2_556 89.17(6)
O1 Ba1 S1 . 2_556 131.13(6)
O2W Ba1 S1 . . 137.28(8)
O3 Ba1 S1 . . 71.25(6)
O1W Ba1 S1 . . 63.67(8)
O2 Ba1 S1 . . 75.74(6)
O5 Ba1 S1 . . 132.79(6)
O4 Ba1 S1 . . 89.23(6)
O6 Ba1 S1 . . 142.60(6)
O1 Ba1 S1 . . 115.90(6)
S1 Ba1 S1 2_556 . 69.06(3)
Ba1 S1 Ba1 2_556 . 110.94(3)
O7 S2 O8 . . 114.7(3)
O7 S2 N1 . . 111.1(2)
O8 S2 N1 . . 111.5(2)
O7 S2 C13 . . 111.5(2)
O8 S2 C13 . . 109.2(2)
N1 S2 C13 . . 97.60(18)
C12 O1 C1 . . 112.2(3)
C12 O1 Ba1 . . 114.2(2)
C1 O1 Ba1 . . 112.1(2)
C2 O2 C3 . . 111.2(3)
C2 O2 Ba1 . . 120.5(2)
C3 O2 Ba1 . . 116.1(2)
C5 O3 C4 . . 112.5(3)
C5 O3 Ba1 . . 110.1(2)
C4 O3 Ba1 . . 113.3(2)
C7 O4 C6 . . 111.7(3)
C7 O4 Ba1 . . 119.5(2)
C6 O4 Ba1 . . 117.5(2)
C8 O5 C9 . . 112.1(3)
C8 O5 Ba1 . . 114.3(2)
C9 O5 Ba1 . . 111.3(2)
C11 O6 C10 . . 110.9(3)
C11 O6 Ba1 . . 119.5(2)
C10 O6 Ba1 . . 117.6(2)
Ba1 O1W H2W1 . . 107.3
Ba1 O1W H1W1 . . 145.7
H2W1 O1W H1W1 . . 106.3
Ba1 O2W H2W2 . . 124.5
Ba1 O2W H1W2 . . 120.6
H2W2 O2W H1W2 . . 107.8
C19 N1 S2 . . 112.0(3)
C19 N1 H1 . . 124.0
S2 N1 H1 . . 124.0
O1 C1 C2 . . 107.8(3)
O1 C1 H1A . . 110.1
C2 C1 H1A . . 110.1
O1 C1 H1B . . 110.1
C2 C1 H1B . . 110.1
H1A C1 H1B . . 108.5
O2 C2 C1 . . 110.3(3)
O2 C2 H2A . . 109.6
C1 C2 H2A . . 109.6
O2 C2 H2B . . 109.6
C1 C2 H2B . . 109.6
H2A C2 H2B . . 108.1
O2 C3 C4 . . 110.0(3)
O2 C3 H3A . . 109.7
C4 C3 H3A . . 109.7
O2 C3 H3B . . 109.7
C4 C3 H3B . . 109.7
H3A C3 H3B . . 108.2
O3 C4 C3 . . 108.1(3)
O3 C4 H4A . . 110.1
C3 C4 H4A . . 110.1
O3 C4 H4B . . 110.1
C3 C4 H4B . . 110.1
H4A C4 H4B . . 108.4
O3 C5 C6 . . 107.9(3)
O3 C5 H5A . . 110.1
C6 C5 H5A . . 110.1
O3 C5 H5B . . 110.1
C6 C5 H5B . . 110.1
H5A C5 H5B . . 108.4
O4 C6 C5 . . 108.1(3)
O4 C6 H6A . . 110.1
C5 C6 H6A . . 110.1
O4 C6 H6B . . 110.1
C5 C6 H6B . . 110.1
H6A C6 H6B . . 108.4
O4 C7 C8 . . 109.3(3)
O4 C7 H7A . . 109.8
C8 C7 H7A . . 109.8
O4 C7 H7B . . 109.8
C8 C7 H7B . . 109.8
H7A C7 H7B . . 108.3
O5 C8 C7 . . 108.7(3)
O5 C8 H8A . . 110.0
C7 C8 H8A . . 110.0
O5 C8 H8B . . 110.0
C7 C8 H8B . . 110.0
H8A C8 H8B . . 108.3
O5 C9 C10 . . 108.6(3)
O5 C9 H9A . . 110.0
C10 C9 H9A . . 110.0
O5 C9 H9B . . 110.0
C10 C9 H9B . . 110.0
H9A C9 H9B . . 108.3
O6 C10 C9 . . 109.9(3)
O6 C10 H10A . . 109.7
C9 C10 H10A . . 109.7
O6 C10 H10B . . 109.7
C9 C10 H10B . . 109.7
H10A C10 H10B . . 108.2
O6 C11 C12 . . 109.0(3)
O6 C11 H11A . . 109.9
C12 C11 H11A . . 109.9
O6 C11 H11B . . 109.9
C12 C11 H11B . . 109.9
H11A C11 H11B . . 108.3
O1 C12 C11 . . 107.5(3)
O1 C12 H12A . . 110.2
C11 C12 H12A . . 110.2
O1 C12 H12B . . 110.2
C11 C12 H12B . . 110.2
H12A C12 H12B . . 108.5
C18 C13 C14 . . 122.4(4)
C18 C13 S2 . . 105.8(3)
C14 C13 S2 . . 131.8(4)
C13 C14 C15 . . 116.6(5)
C13 C14 H14 . . 121.7
C15 C14 H14 . . 121.7
C16 C15 C14 . . 121.8(5)
C16 C15 H15 . . 119.1
C14 C15 H15 . . 119.1
C15 C16 C17 . . 121.3(5)
C15 C16 H16 . . 119.4
C17 C16 H16 . . 119.4
C16 C17 C18 . . 117.6(5)
C16 C17 H17 . . 121.2
C18 C17 H17 . . 121.2
C13 C18 C17 . . 120.3(4)
C13 C18 C19 . . 111.8(3)
C17 C18 C19 . . 128.0(4)
O9 C19 N1 . . 124.9(4)
O9 C19 C18 . . 122.3(3)
N1 C19 C18 . . 112.7(3)
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 O2W . 2.810(3) ?
Ba1 O3 . 2.852(3) ?
Ba1 O1W . 2.854(3) ?
Ba1 O2 . 2.885(2) ?
Ba1 O5 . 2.900(3) ?
Ba1 O4 . 2.903(3) ?
Ba1 O6 . 2.907(3) ?
Ba1 O1 . 2.929(3) ?
Ba1 S1 2_556 3.1904(10) yes
Ba1 S1 . 3.2391(10) yes
S1 Ba1 2_556 3.1904(10) ?
S2 O7 . 1.440(4) ?
S2 O8 . 1.454(4) ?
S2 N1 . 1.591(3) ?
S2 C13 . 1.770(4) ?
O1 C12 . 1.412(5) ?
O1 C1 . 1.425(5) ?
O2 C2 . 1.418(5) ?
O2 C3 . 1.429(5) ?
O3 C5 . 1.424(5) ?
O3 C4 . 1.435(5) ?
O4 C7 . 1.430(5) ?
O4 C6 . 1.436(5) ?
O5 C8 . 1.422(5) ?
O5 C9 . 1.422(5) ?
O6 C11 . 1.425(5) ?
O6 C10 . 1.433(5) ?
O1W H2W1 . 0.8619 ?
O1W H1W1 . 0.8533 ?
O2W H2W2 . 0.8494 ?
O2W H1W2 . 0.8491 ?
O9 C19 . 1.244(4) ?
N1 C19 . 1.340(5) ?
N1 H1 . 0.8600 ?
C1 C2 . 1.491(7) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.485(7) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.478(7) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 C8 . 1.473(7) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.490(7) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.501(7) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C18 . 1.374(5) ?
C13 C14 . 1.383(6) ?
C14 C15 . 1.383(8) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.371(9) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.382(7) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.392(5) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.503(5) ?
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
_geom_hbond_publ_flag
O1W H1W1 O8 2_556 0.85 2.05 2.898(7) 170 yes
O2W H1W2 O9 1_556 0.85 2.12 2.822(4) 140 yes
O2W H2W2 O9 2_666 0.85 2.16 2.915(5) 147 yes
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
O2W Ba1 S1 Ba1 . 2_556 -152.35(9) ?
O3 Ba1 S1 Ba1 . 2_556 -130.26(7) ?
O1W Ba1 S1 Ba1 . 2_556 79.28(9) ?
O2 Ba1 S1 Ba1 . 2_556 168.15(7) ?
O5 Ba1 S1 Ba1 . 2_556 -33.22(8) ?
O4 Ba1 S1 Ba1 . 2_556 -74.07(6) ?
O6 Ba1 S1 Ba1 . 2_556 58.26(11) ?
O1 Ba1 S1 Ba1 . 2_556 126.67(7) ?
S1 Ba1 S1 Ba1 2_556 2_556 0.0 ?
O2W Ba1 O1 C12 . . 117.3(3) ?
O3 Ba1 O1 C12 . . 171.8(2) ?
O1W Ba1 O1 C12 . . -65.3(3) ?
O2 Ba1 O1 C12 . . -160.1(3) ?
O5 Ba1 O1 C12 . . 54.4(3) ?
O4 Ba1 O1 C12 . . 111.6(3) ?
O6 Ba1 O1 C12 . . 27.4(2) ?
S1 Ba1 O1 C12 2_556 . -26.1(3) ?
S1 Ba1 O1 C12 . . -110.1(2) ?
O2W Ba1 O1 C1 . . -113.6(3) ?
O3 Ba1 O1 C1 . . -59.1(3) ?
O1W Ba1 O1 C1 . . 63.7(3) ?
O2 Ba1 O1 C1 . . -31.1(3) ?
O5 Ba1 O1 C1 . . -176.6(3) ?
O4 Ba1 O1 C1 . . -119.3(3) ?
O6 Ba1 O1 C1 . . 156.4(3) ?
S1 Ba1 O1 C1 2_556 . 103.0(3) ?
S1 Ba1 O1 C1 . . 18.9(3) ?
O2W Ba1 O2 C2 . . 71.4(3) ?
O3 Ba1 O2 C2 . . 147.8(3) ?
O1W Ba1 O2 C2 . . -71.1(3) ?
O5 Ba1 O2 C2 . . 72.9(3) ?
O4 Ba1 O2 C2 . . 142.5(3) ?
O6 Ba1 O2 C2 . . 5.8(3) ?
O1 Ba1 O2 C2 . . -1.0(3) ?
S1 Ba1 O2 C2 2_556 . -117.2(3) ?
S1 Ba1 O2 C2 . . -135.7(3) ?
O2W Ba1 O2 C3 . . -67.8(3) ?
O3 Ba1 O2 C3 . . 8.6(2) ?
O1W Ba1 O2 C3 . . 149.7(3) ?
O5 Ba1 O2 C3 . . -66.3(3) ?
O4 Ba1 O2 C3 . . 3.3(3) ?
O6 Ba1 O2 C3 . . -133.4(3) ?
O1 Ba1 O2 C3 . . -140.2(3) ?
S1 Ba1 O2 C3 2_556 . 103.6(3) ?
S1 Ba1 O2 C3 . . 85.1(3) ?
O2W Ba1 O3 C5 . . -127.8(3) ?
O1W Ba1 O3 C5 . . 101.5(3) ?
O2 Ba1 O3 C5 . . 152.4(3) ?
O5 Ba1 O3 C5 . . -62.1(3) ?
O4 Ba1 O3 C5 . . -33.2(2) ?
O6 Ba1 O3 C5 . . -121.0(3) ?
O1 Ba1 O3 C5 . . 179.8(2) ?
S1 Ba1 O3 C5 2_556 . 14.9(3) ?
S1 Ba1 O3 C5 . . 68.1(2) ?
O2W Ba1 O3 C4 . . 105.3(3) ?
O1W Ba1 O3 C4 . . -25.5(3) ?
O2 Ba1 O3 C4 . . 25.4(2) ?
O5 Ba1 O3 C4 . . 171.0(2) ?
O4 Ba1 O3 C4 . . -160.2(3) ?
O6 Ba1 O3 C4 . . 112.0(3) ?
O1 Ba1 O3 C4 . . 52.8(3) ?
S1 Ba1 O3 C4 2_556 . -112.1(2) ?
S1 Ba1 O3 C4 . . -58.9(2) ?
O2W Ba1 O4 C7 . . -71.3(3) ?
O3 Ba1 O4 C7 . . -141.0(3) ?
O1W Ba1 O4 C7 . . 109.3(3) ?
O2 Ba1 O4 C7 . . -135.6(3) ?
O5 Ba1 O4 C7 . . 5.7(3) ?
O6 Ba1 O4 C7 . . 0.4(3) ?
O1 Ba1 O4 C7 . . -66.0(3) ?
S1 Ba1 O4 C7 2_556 . 82.3(3) ?
S1 Ba1 O4 C7 . . 150.8(3) ?
O2W Ba1 O4 C6 . . 69.3(3) ?
O3 Ba1 O4 C6 . . -0.4(3) ?
O1W Ba1 O4 C6 . . -110.2(3) ?
O2 Ba1 O4 C6 . . 5.0(3) ?
O5 Ba1 O4 C6 . . 146.3(3) ?
O6 Ba1 O4 C6 . . 141.0(3) ?
O1 Ba1 O4 C6 . . 74.5(3) ?
S1 Ba1 O4 C6 2_556 . -137.1(3) ?
S1 Ba1 O4 C6 . . -68.6(3) ?
O2W Ba1 O5 C8 . . 118.1(3) ?
O3 Ba1 O5 C8 . . 56.4(3) ?
O1W Ba1 O5 C8 . . -107.7(3) ?
O2 Ba1 O5 C8 . . 116.7(3) ?
O4 Ba1 O5 C8 . . 27.2(2) ?
O6 Ba1 O5 C8 . . -158.4(3) ?
O1 Ba1 O5 C8 . . 175.0(2) ?
S1 Ba1 O5 C8 2_556 . -56.9(2) ?
S1 Ba1 O5 C8 . . -24.1(3) ?
O2W Ba1 O5 C9 . . -113.6(3) ?
O3 Ba1 O5 C9 . . -175.2(3) ?
O1W Ba1 O5 C9 . . 20.6(3) ?
O2 Ba1 O5 C9 . . -115.0(3) ?
O4 Ba1 O5 C9 . . 155.6(3) ?
O6 Ba1 O5 C9 . . -30.1(3) ?
O1 Ba1 O5 C9 . . -56.7(3) ?
S1 Ba1 O5 C9 2_556 . 71.4(3) ?
S1 Ba1 O5 C9 . . 104.3(3) ?
O2W Ba1 O6 C11 . . -61.8(3) ?
O3 Ba1 O6 C11 . . -68.3(3) ?
O1W Ba1 O6 C11 . . 78.4(3) ?
O2 Ba1 O6 C11 . . 0.4(3) ?
O5 Ba1 O6 C11 . . -142.4(3) ?
O4 Ba1 O6 C11 . . -137.1(3) ?
O1 Ba1 O6 C11 . . 7.2(2) ?
S1 Ba1 O6 C11 2_556 . 150.0(3) ?
S1 Ba1 O6 C11 . . 97.4(3) ?
O2W Ba1 O6 C10 . . 77.6(3) ?
O3 Ba1 O6 C10 . . 71.1(3) ?
O1W Ba1 O6 C10 . . -142.2(3) ?
O2 Ba1 O6 C10 . . 139.8(3) ?
O5 Ba1 O6 C10 . . -3.0(3) ?
O4 Ba1 O6 C10 . . 2.3(3) ?
O1 Ba1 O6 C10 . . 146.6(3) ?
S1 Ba1 O6 C10 2_556 . -70.6(3) ?
S1 Ba1 O6 C10 . . -123.2(3) ?
O7 S2 N1 C19 . . 116.1(3) ?
O8 S2 N1 C19 . . -114.7(3) ?
C13 S2 N1 C19 . . -0.5(3) ?
C12 O1 C1 C2 . . -169.3(3) yes
Ba1 O1 C1 C2 . . 60.6(3) ?
C3 O2 C2 C1 . . 172.1(3) yes
Ba1 O2 C2 C1 . . 31.2(4) ?
O1 C1 C2 O2 . . -60.5(4) yes
C2 O2 C3 C4 . . 176.6(3) yes
Ba1 O2 C3 C4 . . -40.5(4) ?
C5 O3 C4 C3 . . 177.2(3) yes
Ba1 O3 C4 C3 . . -57.1(4) ?
O2 C3 C4 O3 . . 65.1(4) yes
C4 O3 C5 C6 . . -165.9(3) yes
Ba1 O3 C5 C6 . . 66.7(3) ?
C7 O4 C6 C5 . . 175.7(3) yes
Ba1 O4 C6 C5 . . 32.2(4) ?
O3 C5 C6 O4 . . -65.8(4) yes
C6 O4 C7 C8 . . -178.7(3) yes
Ba1 O4 C7 C8 . . -36.1(4) ?
C9 O5 C8 C7 . . 174.1(3) yes
Ba1 O5 C8 C7 . . -58.0(4) ?
O4 C7 C8 O5 . . 61.2(4) yes
C8 O5 C9 C10 . . -168.9(3) yes
Ba1 O5 C9 C10 . . 61.6(4) ?
C11 O6 C10 C9 . . 176.6(3) yes
Ba1 O6 C10 C9 . . 33.9(4) ?
O5 C9 C10 O6 . . -64.0(5) yes
C10 O6 C11 C12 . . 179.9(3) yes
Ba1 O6 C11 C12 . . -38.3(4) ?
C1 O1 C12 C11 . . 172.7(3) yes
Ba1 O1 C12 C11 . . -58.3(4) ?
O6 C11 C12 O1 . . 63.0(4) yes
O7 S2 C13 C18 . . -117.9(3) ?
O8 S2 C13 C18 . . 114.4(3) ?
N1 S2 C13 C18 . . -1.6(3) ?
O7 S2 C13 C14 . . 61.5(5) ?
O8 S2 C13 C14 . . -66.2(5) ?
N1 S2 C13 C14 . . 177.9(4) ?
C18 C13 C14 C15 . . -1.8(6) ?
S2 C13 C14 C15 . . 178.8(4) ?
C13 C14 C15 C16 . . 0.5(7) ?
C14 C15 C16 C17 . . 0.5(8) ?
C15 C16 C17 C18 . . -0.3(7) ?
C14 C13 C18 C17 . . 2.1(6) ?
S2 C13 C18 C17 . . -178.4(3) ?
C14 C13 C18 C19 . . -176.5(4) ?
S2 C13 C18 C19 . . 3.0(4) ?
C16 C17 C18 C13 . . -1.0(6) ?
C16 C17 C18 C19 . . 177.4(4) ?
S2 N1 C19 O9 . . -175.5(3) ?
S2 N1 C19 C18 . . 2.4(4) ?
C13 C18 C19 O9 . . 174.3(3) ?
C17 C18 C19 O9 . . -4.2(6) ?
C13 C18 C19 N1 . . -3.7(4) ?
C17 C18 C19 N1 . . 177.8(4) ?
