#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:36:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179853 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014932.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_7014932
loop_
_publ_author_name
'Deacon, Glen B.'
'Junk, Peter C.'
'Urbatsch, Aron'
_publ_section_title
;
 Divalent metal complexes (Ca, Sr, Ba, Yb) of the unsymmetrical
 3-(2'-thienyl)-5-(trifluoromethyl)pyrazolate ligand.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1601
_journal_page_last               1609
_journal_paper_doi               10.1039/c0dt01289k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
;
C32 H40 Ba F6 N4 O4 S2
;
_chemical_formula_sum            'C32 H40 Ba F6 N4 O4 S2'
_chemical_formula_weight         860.14
_chemical_name_common            (Ba(ttfpz)2(thf)4)
_chemical_name_systematic
;
[Ba(ttfpz)2(thf)4]
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7660(3)
_cell_length_b                   10.2146(2)
_cell_length_c                   19.2620(4)
_cell_measurement_reflns_used    94905
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.11
_cell_volume                     3692.28(12)
_computing_cell_refinement       'Bruker SMART (Bruker)'
_computing_data_collection       'Bruker SMART (Bruker)'
_computing_data_reduction        'Bruker SAINT (Bruker)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_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            94905
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_T_max  0.8336
_exptl_absorpt_correction_T_min  0.7038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.042
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.539(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         8484
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0339
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                8041
_reflns_number_total             8484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01289K.TXT
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      Pca21
_cod_database_code               7014932
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.128557(9) 0.299686(18) 0.17547(3) 0.02437(7) Uani 1 1 d . B .
S1 S -0.04095(8) 0.54162(17) 0.02852(9) 0.0539(4) Uani 1 1 d D B .
S2 S 0.28862(6) 0.54125(12) 0.32916(8) 0.0401(3) Uani 1 1 d . B .
F1 F 0.0030(2) -0.1231(3) -0.0169(2) 0.0657(10) Uani 1 1 d . B .
F2 F 0.1118(2) -0.0747(4) -0.0031(2) 0.0643(10) Uani 1 1 d . B .
F3 F 0.0476(3) -0.1132(4) 0.0863(2) 0.0878(16) Uani 1 1 d . B .
F4 F 0.2577(2) -0.1291(3) 0.3647(3) 0.0789(14) Uani 1 1 d . B .
F5 F 0.1494(2) -0.0856(3) 0.3461(2) 0.0614(10) Uani 1 1 d . B .
F6 F 0.2183(3) -0.1252(4) 0.2618(2) 0.0802(14) Uani 1 1 d . B .
O1 O 0.20596(18) 0.4979(4) 0.1176(2) 0.0458(9) Uani 1 1 d . . .
O2 O 0.2416(2) 0.1925(4) 0.10597(19) 0.0463(10) Uani 1 1 d . . .
O3 O 0.0119(2) 0.2079(4) 0.2455(2) 0.0484(10) Uani 1 1 d . . .
O4 O 0.0592(2) 0.5228(4) 0.2149(2) 0.0481(9) Uani 1 1 d . . .
N1 N 0.03238(19) 0.2856(4) 0.0651(2) 0.0278(7) Uani 1 1 d . . .
N2 N 0.0598(2) 0.1635(4) 0.0740(2) 0.0318(8) Uani 1 1 d . B .
N3 N 0.22420(18) 0.2795(3) 0.28554(19) 0.0244(7) Uani 1 1 d . . .
N4 N 0.19590(18) 0.1574(4) 0.27762(19) 0.0265(7) Uani 1 1 d . B .
C1 C -0.0181(2) 0.2793(4) 0.0148(2) 0.0265(8) Uani 1 1 d . B .
C2 C -0.0237(2) 0.1517(5) -0.0103(2) 0.0324(9) Uani 1 1 d . . .
H2 H -0.0540 0.1188 -0.0457 0.039 Uiso 1 1 calc R B .
C3 C 0.0264(2) 0.0839(5) 0.0298(2) 0.0315(9) Uani 1 1 d . B .
C4 C -0.0555(2) 0.3961(5) -0.0080(2) 0.0296(9) Uani 1 1 d DU . .
C5 C -0.1090(2) 0.4078(3) -0.06515(17) 0.0229(8) Uani 1 1 d DU B .
H5A H -0.1281 0.3393 -0.0928 0.028 Uiso 1 1 calc R . .
C6 C -0.1260(3) 0.5504(7) -0.0694(4) 0.0571(17) Uani 1 1 d DU . .
H6A H -0.1580 0.5858 -0.1027 0.069 Uiso 1 1 calc R B .
C7 C -0.0930(3) 0.6223(5) -0.0235(3) 0.0423(12) Uani 1 1 d DU B .
H7A H -0.0990 0.7145 -0.0207 0.051 Uiso 1 1 calc R . .
C8 C 0.0467(3) -0.0558(5) 0.0259(3) 0.0435(11) Uani 1 1 d . . .
C9 C 0.2787(2) 0.2712(4) 0.3306(2) 0.0224(7) Uani 1 1 d . B .
C10 C 0.2871(2) 0.1427(4) 0.3530(2) 0.0283(8) Uani 1 1 d . . .
H10 H 0.3213 0.1085 0.3845 0.034 Uiso 1 1 calc R B .
C11 C 0.2337(2) 0.0771(4) 0.3184(2) 0.0284(8) Uani 1 1 d . B .
C12 C 0.3183(2) 0.3875(4) 0.3512(2) 0.0235(7) Uani 1 1 d U . .
C13 C 0.3846(3) 0.3898(5) 0.3918(2) 0.0281(9) Uani 1 1 d U B .
H13 H 0.4100 0.3167 0.4095 0.034 Uiso 1 1 calc R . .
C14 C 0.4031(3) 0.5285(5) 0.3990(3) 0.0403(11) Uani 1 1 d DU . .
H14 H 0.4451 0.5559 0.4224 0.048 Uiso 1 1 calc R B .
C15 C 0.3580(3) 0.6138(5) 0.3711(3) 0.0403(11) Uani 1 1 d DU B .
H15 H 0.3639 0.7060 0.3742 0.048 Uiso 1 1 calc R . .
C16 C 0.2153(3) -0.0636(5) 0.3223(3) 0.0403(11) Uani 1 1 d . . .
C17 C 0.1874(4) 0.5741(7) 0.0579(4) 0.0659(17) Uani 1 1 d U . .
H17A H 0.1364 0.5990 0.0595 0.079 Uiso 1 1 calc R . .
H17B H 0.1961 0.5237 0.0148 0.079 Uiso 1 1 calc R . .
C18 C 0.2331(5) 0.6925(8) 0.0599(6) 0.082(2) Uani 1 1 d U . .
H18A H 0.2049 0.7706 0.0729 0.099 Uiso 1 1 calc R . .
H18B H 0.2555 0.7081 0.0141 0.099 Uiso 1 1 calc R . .
C19 C 0.2909(3) 0.6624(7) 0.1161(5) 0.0660(18) Uani 1 1 d U . .
H19A H 0.3394 0.6826 0.0989 0.079 Uiso 1 1 calc R . .
H19B H 0.2820 0.7122 0.1593 0.079 Uiso 1 1 calc R . .
C20 C 0.2812(3) 0.5181(6) 0.1272(3) 0.0475(13) Uani 1 1 d . . .
H20A H 0.3091 0.4672 0.0929 0.057 Uiso 1 1 calc R . .
H20B H 0.2961 0.4924 0.1745 0.057 Uiso 1 1 calc R . .
C21 C 0.2431(3) 0.1767(6) 0.0313(3) 0.0388(10) Uani 1 1 d . B .
H21A H 0.2595 0.2581 0.0084 0.047 Uiso 1 1 calc R . .
H21B H 0.1952 0.1541 0.0134 0.047 Uiso 1 1 calc R . .
C22 C 0.2952(3) 0.0657(6) 0.0186(3) 0.0454(12) Uani 1 1 d . . .
H22A H 0.2697 -0.0188 0.0148 0.054 Uiso 1 1 calc R A 1
H22B H 0.3224 0.0807 -0.0247 0.054 Uiso 1 1 calc R A 1
C23 C 0.3444(10) 0.065(2) 0.0807(10) 0.055(4) Uani 0.60(3) 1 d P B 1
H23A H 0.3819 0.1332 0.0767 0.065 Uiso 0.60(3) 1 calc PR B 1
H23B H 0.3670 -0.0213 0.0877 0.065 Uiso 0.60(3) 1 calc PR B 1
C23A C 0.3232(15) 0.032(2) 0.0930(12) 0.041(5) Uani 0.40(3) 1 d P B 2
H23C H 0.2950 -0.0393 0.1148 0.050 Uiso 0.40(3) 1 calc PR B 2
H23D H 0.3742 0.0070 0.0926 0.050 Uiso 0.40(3) 1 calc PR B 2
C24 C 0.2915(8) 0.0973(18) 0.1388(6) 0.047(4) Uani 0.60(3) 1 d P B 1
H24A H 0.2659 0.0176 0.1541 0.057 Uiso 0.60(3) 1 calc PR B 1
H24B H 0.3160 0.1368 0.1791 0.057 Uiso 0.60(3) 1 calc PR B 1
C24A C 0.3111(7) 0.161(2) 0.1280(7) 0.030(4) Uani 0.40(3) 1 d P B 2
H24C H 0.3137 0.1527 0.1791 0.036 Uiso 0.40(3) 1 calc PR B 2
H24D H 0.3461 0.2272 0.1123 0.036 Uiso 0.40(3) 1 calc PR B 2
C25 C -0.0575(7) 0.1869(11) 0.2205(7) 0.022(3) Uani 0.56(5) 1 d P B 3
H25A H -0.0588 0.1924 0.1692 0.027 Uiso 0.56(5) 1 calc PR B 3
H25B H -0.0909 0.2524 0.2400 0.027 Uiso 0.56(5) 1 calc PR B 3
C25A C -0.048(2) 0.146(6) 0.2055(17) 0.089(12) Uani 0.44(5) 1 d P B 4
H25C H -0.0812 0.2126 0.1876 0.107 Uiso 0.44(5) 1 calc PR B 4
H25D H -0.0293 0.0937 0.1660 0.107 Uiso 0.44(5) 1 calc PR B 4
C26 C -0.0776(12) 0.044(2) 0.2460(10) 0.036(4) Uani 0.56(5) 1 d P B 3
H26A H -0.1298 0.0289 0.2471 0.043 Uiso 0.56(5) 1 calc PR B 3
H26B H -0.0541 -0.0252 0.2182 0.043 Uiso 0.56(5) 1 calc PR B 3
C26A C -0.077(2) 0.075(5) 0.248(2) 0.084(14) Uani 0.44(5) 1 d P B 4
H26C H -0.0814 -0.0132 0.2269 0.100 Uiso 0.44(5) 1 calc PR B 4
H26D H -0.1263 0.1083 0.2543 0.100 Uiso 0.44(5) 1 calc PR B 4
C27 C -0.0451(3) 0.0575(5) 0.3196(3) 0.0412(11) Uani 1 1 d . . .
H27A H -0.0824 0.0823 0.3534 0.049 Uiso 1 1 calc R B 3
H27B H -0.0238 -0.0267 0.3345 0.049 Uiso 1 1 calc R B 3
C28 C 0.0115(3) 0.1626(6) 0.3160(3) 0.0420(11) Uani 1 1 d . B .
H28A H 0.0000 0.2353 0.3481 0.050 Uiso 1 1 calc R . .
H28B H 0.0587 0.1263 0.3287 0.050 Uiso 1 1 calc R . .
C29 C -0.0169(3) 0.5334(6) 0.2209(3) 0.0446(12) Uani 1 1 d . B .
H29A H -0.0337 0.4953 0.2652 0.053 Uiso 1 1 calc R . .
H29B H -0.0409 0.4880 0.1819 0.053 Uiso 1 1 calc R . .
C30 C -0.0313(3) 0.6793(6) 0.2185(3) 0.0490(13) Uani 1 1 d . . .
H30A H -0.0343 0.7112 0.1700 0.059 Uiso 1 1 calc R B .
H30B H -0.0760 0.7016 0.2431 0.059 Uiso 1 1 calc R . .
C31 C 0.0327(3) 0.7353(6) 0.2552(3) 0.0531(14) Uani 1 1 d . B .
H31A H 0.0419 0.8266 0.2405 0.064 Uiso 1 1 calc R . .
H31B H 0.0263 0.7330 0.3062 0.064 Uiso 1 1 calc R . .
C32 C 0.0920(3) 0.6459(6) 0.2328(4) 0.0554(15) Uani 1 1 d . B .
H32A H 0.1173 0.6830 0.1922 0.066 Uiso 1 1 calc R . .
H32B H 0.1268 0.6338 0.2710 0.066 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ba1 O1 109.75(13) . . ?
N2 Ba1 O4 113.56(12) . . ?
O1 Ba1 O4 75.43(13) . . ?
N2 Ba1 O2 79.15(11) . . ?
O1 Ba1 O2 71.61(12) . . ?
O4 Ba1 O2 147.03(13) . . ?
N2 Ba1 O3 78.44(12) . . ?
O1 Ba1 O3 151.75(13) . . ?
O4 Ba1 O3 76.56(13) . . ?
O2 Ba1 O3 136.38(12) . . ?
N2 Ba1 N4 117.42(10) . . ?
O1 Ba1 N4 116.04(11) . . ?
O4 Ba1 N4 117.41(12) . . ?
O2 Ba1 N4 77.45(11) . . ?
O3 Ba1 N4 80.46(11) . . ?
N2 Ba1 N3 144.44(11) . . ?
O1 Ba1 N3 91.31(11) . . ?
O4 Ba1 N3 99.04(11) . . ?
O2 Ba1 N3 80.99(11) . . ?
O3 Ba1 N3 96.60(11) . . ?
N4 Ba1 N3 28.50(10) . . ?
N2 Ba1 N1 28.51(11) . . ?
O1 Ba1 N1 94.09(11) . . ?
O4 Ba1 N1 86.95(11) . . ?
O2 Ba1 N1 96.19(11) . . ?
O3 Ba1 N1 80.82(11) . . ?
N4 Ba1 N1 144.43(11) . . ?
N3 Ba1 N1 172.79(9) . . ?
C7 S1 C4 95.4(2) . . ?
C15 S2 C12 91.8(2) . . ?
C17 O1 C20 105.3(4) . . ?
C17 O1 Ba1 127.0(3) . . ?
C20 O1 Ba1 125.2(3) . . ?
C24A O2 C21 104.8(6) . . ?
C24A O2 C24 30.9(6) . . ?
C21 O2 C24 109.6(5) . . ?
C24A O2 Ba1 131.4(5) . . ?
C21 O2 Ba1 123.1(3) . . ?
C24 O2 Ba1 122.7(5) . . ?
C25 O3 C28 105.6(6) . . ?
C25 O3 C25A 21(2) . . ?
C28 O3 C25A 110.1(12) . . ?
C25 O3 Ba1 128.7(6) . . ?
C28 O3 Ba1 125.5(3) . . ?
C25A O3 Ba1 119.4(14) . . ?
C29 O4 C32 109.9(4) . . ?
C29 O4 Ba1 124.0(3) . . ?
C32 O4 Ba1 126.2(3) . . ?
C1 N1 N2 108.1(4) . . ?
C1 N1 Ba1 176.0(3) . . ?
N2 N1 Ba1 73.0(2) . . ?
C3 N2 N1 107.5(4) . . ?
C3 N2 Ba1 172.7(3) . . ?
N1 N2 Ba1 78.5(2) . . ?
C9 N3 N4 108.1(3) . . ?
C9 N3 Ba1 170.6(3) . . ?
N4 N3 Ba1 74.4(2) . . ?
C11 N4 N3 106.7(3) . . ?
C11 N4 Ba1 170.3(3) . . ?
N3 N4 Ba1 77.1(2) . . ?
N1 C1 C2 110.1(4) . . ?
N1 C1 C4 121.0(4) . . ?
C2 C1 C4 128.8(4) . . ?
C1 C2 C3 102.7(4) . . ?
N2 C3 C2 111.5(4) . . ?
N2 C3 C8 120.0(4) . . ?
C2 C3 C8 128.4(4) . . ?
C1 C4 C5 127.8(4) . . ?
C1 C4 S1 121.7(3) . . ?
C5 C4 S1 110.4(3) . . ?
C6 C5 C4 105.1(3) . . ?
C7 C6 C5 114.3(5) . . ?
C6 C7 S1 114.7(5) . . ?
F3 C8 F1 108.9(5) . . ?
F3 C8 F2 107.0(5) . . ?
F1 C8 F2 102.8(5) . . ?
F3 C8 C3 113.1(5) . . ?
F1 C8 C3 111.4(5) . . ?
F2 C8 C3 113.0(4) . . ?
N3 C9 C10 110.3(4) . . ?
N3 C9 C12 120.9(4) . . ?
C10 C9 C12 128.8(4) . . ?
C11 C10 C9 103.1(4) . . ?
N4 C11 C10 111.8(4) . . ?
N4 C11 C16 120.1(4) . . ?
C10 C11 C16 128.1(4) . . ?
C9 C12 C13 126.1(4) . . ?
C9 C12 S2 120.8(3) . . ?
C13 C12 S2 113.1(3) . . ?
C14 C13 C12 105.5(4) . . ?
C15 C14 C13 116.4(4) . . ?
C14 C15 S2 113.2(4) . . ?
F4 C16 F6 106.1(5) . . ?
F4 C16 F5 105.1(5) . . ?
F6 C16 F5 105.1(5) . . ?
F4 C16 C11 112.5(4) . . ?
F6 C16 C11 113.9(5) . . ?
F5 C16 C11 113.3(4) . . ?
O1 C17 C18 106.3(6) . . ?
C17 C18 C19 105.1(6) . . ?
C20 C19 C18 101.9(6) . . ?
O1 C20 C19 104.0(5) . . ?
O2 C21 C22 104.9(4) . . ?
C23 C22 C21 105.5(8) . . ?
C23 C22 C23A 21.6(8) . . ?
C21 C22 C23A 103.6(9) . . ?
C22 C23 C24 100.4(13) . . ?
C24A C23A C22 99.5(15) . . ?
O2 C24 C23 103.8(12) . . ?
O2 C24A C23A 101.9(15) . . ?
O3 C25 C26 104.8(11) . . ?
C26A C25A O3 104(3) . . ?
C27 C26 C25 96.1(15) . . ?
C25A C26A C27 120(3) . . ?
C28 C27 C26A 98.8(15) . . ?
C28 C27 C26 107.3(9) . . ?
C26A C27 C26 12(2) . . ?
O3 C28 C27 106.1(4) . . ?
O4 C29 C30 104.4(4) . . ?
C31 C30 C29 102.5(5) . . ?
C32 C31 C30 103.0(5) . . ?
O4 C32 C31 106.3(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 N2 2.724(4) . ?
Ba1 O1 2.730(3) . ?
Ba1 O4 2.732(4) . ?
Ba1 O2 2.736(3) . ?
Ba1 O3 2.736(4) . ?
Ba1 N4 2.753(4) . ?
Ba1 N3 2.786(4) . ?
Ba1 N1 2.792(4) . ?
S1 C7 1.623(6) . ?
S1 C4 1.667(5) . ?
S2 C15 1.702(5) . ?
S2 C12 1.720(4) . ?
F1 C8 1.353(6) . ?
F2 C8 1.357(7) . ?
F3 C8 1.303(7) . ?
F4 C16 1.322(7) . ?
F5 C16 1.337(6) . ?
F6 C16 1.326(7) . ?
O1 C17 1.432(7) . ?
O1 C20 1.439(6) . ?
O2 C24A 1.410(12) . ?
O2 C21 1.447(6) . ?
O2 C24 1.491(11) . ?
O3 C25 1.406(14) . ?
O3 C28 1.435(7) . ?
O3 C25A 1.50(3) . ?
O4 C29 1.436(6) . ?
O4 C32 1.442(7) . ?
N1 C1 1.357(5) . ?
N1 N2 1.360(5) . ?
N2 C3 1.332(6) . ?
N3 C9 1.344(5) . ?
N3 N4 1.364(5) . ?
N4 C11 1.338(6) . ?
C1 C2 1.395(7) . ?
C1 C4 1.452(6) . ?
C2 C3 1.401(7) . ?
C3 C8 1.479(7) . ?
C4 C5 1.496(5) . ?
C5 C6 1.493(8) . ?
C6 C7 1.305(7) . ?
C9 C10 1.390(6) . ?
C9 C12 1.457(5) . ?
C10 C11 1.378(6) . ?
C11 C16 1.481(6) . ?
C12 C13 1.468(6) . ?
C13 C14 1.466(7) . ?
C14 C15 1.328(7) . ?
C17 C18 1.483(10) . ?
C18 C19 1.563(12) . ?
C19 C20 1.500(9) . ?
C21 C22 1.517(7) . ?
C22 C23 1.51(2) . ?
C22 C23A 1.57(2) . ?
C23 C24 1.53(2) . ?
C23A C24A 1.50(3) . ?
C25 C26 1.59(3) . ?
C25A C26A 1.22(5) . ?
C26 C27 1.55(2) . ?
C26A C27 1.52(4) . ?
C27 C28 1.512(7) . ?
C29 C30 1.515(8) . ?
C30 C31 1.507(9) . ?
C31 C32 1.503(8) . ?
