#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:36:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179853 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014936.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_7014936
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         'C28 H38 Ba F6 N4 O6 S2'
_chemical_formula_sum            'C28 H38 Ba F6 N4 O6 S2'
_chemical_formula_weight         842.08
_chemical_name_common            (Ba(ttfpz)2(dme)3)
_chemical_name_systematic
;
[Ba(ttfpz)2(dme)3]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 101.2920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.2283(3)
_cell_length_b                   19.7677(3)
_cell_length_c                   36.8700(6)
_cell_measurement_reflns_used    112788
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.13
_cell_volume                     14457.7(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            112788
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  0.8302
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6784
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.074
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         16611
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.002
_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          0.0562
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                14000
_reflns_number_total             16611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01289K.TXT
_cod_data_source_block           compound8
_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      C2/c
_cod_database_code               7014936
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.361346(6) 0.522856(6) 0.129340(3) 0.01978(4) Uani 1 1 d . . .
Ba2 Ba 0.392544(6) 0.036150(6) 0.116359(3) 0.01803(4) Uani 1 1 d . . .
S1 S 0.52950(4) 0.36059(3) 0.17675(2) 0.04238(17) Uani 1 1 d . . .
S2 S 0.43623(13) 0.37829(15) 0.04013(9) 0.0444(8) Uani 0.643(4) 1 d P A 1
S2A S 0.3567(4) 0.2752(4) 0.0098(2) 0.0328(12) Uani 0.357(4) 1 d PD A 2
S3 S 0.31304(8) -0.10807(9) 0.26057(4) 0.0407(5) Uani 0.731(3) 1 d PDU B 1
S3A S 0.3635(5) -0.1404(3) 0.20364(19) 0.0628(18) Uani 0.269(3) 1 d PDU B 2
S4 S 0.20372(7) -0.10997(7) 0.10306(4) 0.0514(5) Uani 0.741(4) 1 d PU C 1
S4A S 0.1849(4) -0.2057(3) 0.04212(17) 0.0308(11) Uani 0.259(4) 1 d PDU C 2
F1 F 0.62612(8) 0.69504(8) 0.17318(6) 0.0686(6) Uani 1 1 d . . .
F2 F 0.52835(9) 0.71128(8) 0.18510(5) 0.0562(5) Uani 1 1 d . . .
F3 F 0.54010(9) 0.70505(8) 0.12939(5) 0.0581(5) Uani 1 1 d . . .
F4 F 0.13824(8) 0.29451(9) 0.09217(6) 0.0634(5) Uani 1 1 d . . .
F5 F 0.12558(9) 0.39980(9) 0.09782(7) 0.0744(6) Uani 1 1 d . . .
F6 F 0.18000(9) 0.34467(11) 0.14239(5) 0.0686(6) Uani 1 1 d . . .
F7 F 0.27705(14) 0.18427(9) 0.24356(6) 0.0999(9) Uani 1 1 d . . .
F8 F 0.27708(8) 0.20979(7) 0.18744(5) 0.0477(4) Uani 1 1 d . . .
F9 F 0.36909(10) 0.20757(8) 0.22638(5) 0.0684(6) Uani 1 1 d . . .
F10 F 0.43462(9) -0.16763(11) -0.00903(5) 0.0721(6) Uani 1 1 d . . .
F11 F 0.50364(9) -0.14635(12) 0.04056(5) 0.0767(7) Uani 1 1 d . . .
F12 F 0.46587(11) -0.06741(10) 0.00476(7) 0.0830(7) Uani 1 1 d . . .
O1 O 0.29071(8) 0.56971(9) 0.05855(4) 0.0346(4) Uani 1 1 d . . .
O2 O 0.42900(8) 0.54610(9) 0.06679(5) 0.0348(4) Uani 1 1 d . . .
O3 O 0.23300(8) 0.57000(8) 0.14471(4) 0.0317(4) Uani 1 1 d . . .
O4 O 0.32584(9) 0.66392(8) 0.13144(5) 0.0372(4) Uani 1 1 d . . .
O5 O 0.36496(9) 0.42503(8) 0.18670(5) 0.0347(4) Uani 1 1 d . . .
O6 O 0.37638(9) 0.56014(8) 0.20689(4) 0.0334(4) Uani 1 1 d . . .
O7 O 0.25603(8) 0.07730(9) 0.09212(5) 0.0357(4) Uani 1 1 d . . .
O8 O 0.34559(8) 0.10127(8) 0.04435(4) 0.0285(4) Uani 1 1 d . . .
O9 O 0.50566(7) 0.07751(8) 0.08833(4) 0.0269(4) Uani 1 1 d . . .
O10 O 0.43819(8) 0.17262(8) 0.12003(4) 0.0271(4) Uani 1 1 d . . .
O11 O 0.47187(8) -0.07699(7) 0.14880(4) 0.0265(4) Uani 1 1 d . . .
O12 O 0.51201(8) 0.05121(8) 0.17723(4) 0.0292(4) Uani 1 1 d . . .
N1 N 0.49698(9) 0.50880(9) 0.15653(5) 0.0243(4) Uani 1 1 d . . .
N2 N 0.49014(9) 0.57718(9) 0.15333(5) 0.0274(4) Uani 1 1 d . . .
N3 N 0.32544(9) 0.41077(9) 0.08526(5) 0.0244(4) Uani 1 1 d . . .
N4 N 0.27231(10) 0.41472(9) 0.10292(5) 0.0263(4) Uani 1 1 d . . .
N5 N 0.34849(9) 0.01425(9) 0.18095(5) 0.0237(4) Uani 1 1 d . . .
N6 N 0.34341(10) 0.08304(9) 0.17934(5) 0.0244(4) Uani 1 1 d . . .
N7 N 0.33172(9) -0.07176(9) 0.07500(5) 0.0224(4) Uani 1 1 d . . .
N8 N 0.38914(9) -0.06491(9) 0.06141(5) 0.0243(4) Uani 1 1 d . . .
C1 C 0.56298(11) 0.49457(11) 0.16887(6) 0.0226(5) Uani 1 1 d . . .
C2 C 0.60011(12) 0.55424(12) 0.17379(6) 0.0271(5) Uani 1 1 d . . .
H2 H 0.6473 0.5596 0.1823 0.032 Uiso 1 1 calc R . .
C3 C 0.55219(12) 0.60373(12) 0.16348(6) 0.0275(5) Uani 1 1 d . . .
C4 C 0.58598(11) 0.42540(12) 0.17688(6) 0.0254(5) Uani 1 1 d . . .
C5 C 0.65225(12) 0.40248(12) 0.18710(6) 0.0252(5) Uani 1 1 d . . .
H5 H 0.6910 0.4303 0.1887 0.030 Uiso 1 1 calc R . .
C6 C 0.65411(15) 0.33217(14) 0.19474(8) 0.0431(7) Uani 1 1 d . . .
H6 H 0.6948 0.3076 0.2023 0.052 Uiso 1 1 calc R . .
C7 C 0.59289(16) 0.30354(14) 0.19026(8) 0.0478(7) Uani 1 1 d . . .
H7 H 0.5857 0.2568 0.1942 0.057 Uiso 1 1 calc R . .
C8 C 0.56170(13) 0.67780(13) 0.16276(8) 0.0374(6) Uani 1 1 d . . .
C9 C 0.31660(11) 0.35598(11) 0.06322(6) 0.0215(5) Uani 1 1 d . A .
C10 C 0.25728(11) 0.32300(11) 0.06620(6) 0.0235(5) Uani 1 1 d . . .
H10 H 0.2386 0.2832 0.0538 0.028 Uiso 1 1 calc R . .
C11 C 0.23199(11) 0.36172(11) 0.09150(6) 0.0223(5) Uani 1 1 d . . .
C12 C 0.36466(12) 0.33790(12) 0.04031(6) 0.0273(5) Uani 1 1 d D . .
C13 C 0.3559(8) 0.2841(8) 0.0168(4) 0.024(2) Uani 0.643(4) 1 d PU A 1
H13 H 0.3182 0.2545 0.0136 0.029 Uiso 0.643(4) 1 calc PR A 1
C13A C 0.4289(7) 0.3758(9) 0.0432(5) 0.060(9) Uani 0.357(4) 1 d PD A 2
H13A H 0.4445 0.4129 0.0590 0.072 Uiso 0.357(4) 1 calc PR A 2
C14 C 0.4126(6) 0.2775(7) -0.0031(4) 0.0366(18) Uani 0.643(4) 1 d PU A 1
H14 H 0.4154 0.2438 -0.0211 0.044 Uiso 0.643(4) 1 calc PR A 1
C14A C 0.4624(9) 0.3430(9) 0.0163(6) 0.041(4) Uani 0.357(4) 1 d PD A 2
H14A H 0.5049 0.3582 0.0123 0.049 Uiso 0.357(4) 1 calc PR A 2
C15 C 0.4598(5) 0.3258(5) 0.0078(3) 0.040(2) Uani 0.643(4) 1 d PU A 1
H15 H 0.5005 0.3301 -0.0013 0.048 Uiso 0.643(4) 1 calc PR A 1
C15A C 0.4310(8) 0.2909(10) -0.0026(6) 0.040(5) Uani 0.357(4) 1 d PD A 2
H15A H 0.4483 0.2659 -0.0207 0.048 Uiso 0.357(4) 1 calc PR A 2
C16 C 0.17015(12) 0.35008(12) 0.10580(8) 0.0332(6) Uani 1 1 d . . .
C17 C 0.32742(11) -0.00680(11) 0.21161(6) 0.0218(5) Uani 1 1 d . B .
C18 C 0.30743(12) 0.04812(12) 0.22997(6) 0.0270(5) Uani 1 1 d . . .
H18 H 0.2900 0.0483 0.2521 0.032 Uiso 1 1 calc R . .
C19 C 0.31861(12) 0.10260(11) 0.20869(6) 0.0250(5) Uani 1 1 d . . .
C20 C 0.33161(12) -0.07749(12) 0.22202(7) 0.0336(6) Uani 1 1 d D . .
C21 C 0.3511(5) -0.1286(4) 0.1992(3) 0.061(3) Uani 0.731(3) 1 d PDU B 1
H21 H 0.3609 -0.1226 0.1752 0.074 Uiso 0.731(3) 1 calc PR B 3
C21A C 0.3106(9) -0.0977(7) 0.2570(4) 0.045(4) Uani 0.269(3) 1 d PDU B 2
H21A H 0.2911 -0.0696 0.2729 0.054 Uiso 0.269(3) 1 calc PR B 4
C22 C 0.3533(4) -0.1926(3) 0.2197(2) 0.0849(19) Uani 0.731(3) 1 d PDU B 1
H22 H 0.3670 -0.2340 0.2104 0.102 Uiso 0.731(3) 1 calc PR B 3
C22A C 0.3260(9) -0.1696(6) 0.2616(4) 0.048(3) Uani 0.269(3) 1 d PDU B 2
H22A H 0.3158 -0.1948 0.2818 0.057 Uiso 0.269(3) 1 calc PR B 4
C23 C 0.3343(3) -0.1883(2) 0.25272(18) 0.0606(18) Uani 0.731(3) 1 d PDU B 1
H23 H 0.3331 -0.2251 0.2691 0.073 Uiso 0.731(3) 1 calc PR B 3
C23A C 0.3554(11) -0.1979(6) 0.2360(4) 0.055(3) Uani 0.269(3) 1 d PDU B 2
H23A H 0.3695 -0.2438 0.2360 0.066 Uiso 0.269(3) 1 calc PR B 4
C24 C 0.31026(16) 0.17499(13) 0.21638(8) 0.0408(7) Uani 1 1 d . . .
C25 C 0.29856(11) -0.12710(11) 0.05970(6) 0.0229(5) Uani 1 1 d . C .
C26 C 0.33493(12) -0.15772(12) 0.03596(6) 0.0282(5) Uani 1 1 d . . .
H26 H 0.3240 -0.1976 0.0217 0.034 Uiso 1 1 calc R . .
C27 C 0.39062(12) -0.11660(12) 0.03795(6) 0.0259(5) Uani 1 1 d . . .
C28 C 0.23363(12) -0.14633(12) 0.06789(6) 0.0272(5) Uani 1 1 d D . .
C29 C 0.1896(5) -0.1935(5) 0.0515(2) 0.041(2) Uani 0.741(4) 1 d PU C 1
H29 H 0.1982 -0.2211 0.0318 0.049 Uiso 0.741(4) 1 calc PR C 5
C29A C 0.1929(6) -0.1009(7) 0.0880(3) 0.061(5) Uani 0.259(4) 1 d PDU C 2
H29A H 0.2038 -0.0574 0.0983 0.074 Uiso 0.259(4) 1 calc PR C 6
C30 C 0.1300(5) -0.1991(6) 0.0656(4) 0.0430(16) Uani 0.741(4) 1 d PU C 1
H30 H 0.0930 -0.2275 0.0556 0.052 Uiso 0.741(4) 1 calc PR C 5
C30A C 0.1315(8) -0.1419(9) 0.0874(5) 0.054(4) Uani 0.259(4) 1 d PDU C 2
H30A H 0.0990 -0.1292 0.1016 0.064 Uiso 0.259(4) 1 calc PR C 6
C31 C 0.1326(3) -0.1579(3) 0.09554(16) 0.0407(14) Uani 0.741(4) 1 d PU C 1
H31 H 0.0990 -0.1562 0.1103 0.049 Uiso 0.741(4) 1 calc PR C 5
C31A C 0.1231(14) -0.1971(17) 0.0664(11) 0.043(4) Uani 0.259(4) 1 d PDU C 2
H31A H 0.0867 -0.2278 0.0652 0.051 Uiso 0.259(4) 1 calc PR C 6
C32 C 0.44781(14) -0.12481(14) 0.01913(7) 0.0369(6) Uani 1 1 d . . .
C33 C 0.22054(13) 0.55188(16) 0.05198(8) 0.0469(8) Uani 1 1 d . . .
H33A H 0.1964 0.5766 0.0304 0.070 Uiso 1 1 calc R . .
H33B H 0.2017 0.5637 0.0737 0.070 Uiso 1 1 calc R . .
H33C H 0.2157 0.5031 0.0474 0.070 Uiso 1 1 calc R . .
C34 C 0.32037(13) 0.54997(15) 0.02826(7) 0.0386(6) Uani 1 1 d . . .
H34A H 0.2939 0.5687 0.0050 0.046 Uiso 1 1 calc R . .
H34B H 0.3201 0.5000 0.0262 0.046 Uiso 1 1 calc R . .
C35 C 0.39099(14) 0.57542(15) 0.03408(7) 0.0412(7) Uani 1 1 d . . .
H35A H 0.4113 0.5633 0.0126 0.049 Uiso 1 1 calc R . .
H35B H 0.3913 0.6253 0.0364 0.049 Uiso 1 1 calc R . .
C36 C 0.49967(13) 0.55489(17) 0.06886(8) 0.0466(7) Uani 1 1 d . . .
H36A H 0.5122 0.5371 0.0463 0.070 Uiso 1 1 calc R . .
H36B H 0.5245 0.5305 0.0904 0.070 Uiso 1 1 calc R . .
H36C H 0.5108 0.6031 0.0713 0.070 Uiso 1 1 calc R . .
C37 C 0.21065(14) 0.52282(14) 0.16884(7) 0.0395(6) Uani 1 1 d . . .
H37A H 0.2424 0.5223 0.1926 0.059 Uiso 1 1 calc R . .
H37B H 0.2083 0.4776 0.1578 0.059 Uiso 1 1 calc R . .
H37C H 0.1659 0.5360 0.1727 0.059 Uiso 1 1 calc R . .
C38 C 0.23142(14) 0.63742(14) 0.15764(8) 0.0446(7) Uani 1 1 d . . .
H38A H 0.2596 0.6414 0.1827 0.053 Uiso 1 1 calc R . .
H38B H 0.1846 0.6503 0.1589 0.053 Uiso 1 1 calc R . .
C39 C 0.25765(14) 0.68272(14) 0.13168(9) 0.0504(8) Uani 1 1 d . . .
H39A H 0.2299 0.6783 0.1065 0.060 Uiso 1 1 calc R . .
H39B H 0.2558 0.7304 0.1397 0.060 Uiso 1 1 calc R . .
C40 C 0.35614(16) 0.70731(15) 0.10869(9) 0.0564(9) Uani 1 1 d . . .
H40A H 0.3304 0.7055 0.0833 0.085 Uiso 1 1 calc R . .
H40B H 0.4025 0.6926 0.1091 0.085 Uiso 1 1 calc R . .
H40C H 0.3564 0.7538 0.1180 0.085 Uiso 1 1 calc R . .
C41 C 0.34481(14) 0.35613(12) 0.18302(9) 0.0427(7) Uani 1 1 d . . .
H41A H 0.3814 0.3274 0.1960 0.064 Uiso 1 1 calc R . .
H41B H 0.3346 0.3438 0.1568 0.064 Uiso 1 1 calc R . .
H41C H 0.3046 0.3496 0.1937 0.064 Uiso 1 1 calc R . .
C42 C 0.38050(17) 0.44442(15) 0.22409(7) 0.0498(8) Uani 1 1 d . . .
H42A H 0.4108 0.4102 0.2382 0.060 Uiso 1 1 calc R . .
H42B H 0.3385 0.4454 0.2341 0.060 Uiso 1 1 calc R . .
C43 C 0.41205(19) 0.50891(16) 0.22936(8) 0.0583(9) Uani 1 1 d . . .
H43A H 0.4166 0.5221 0.2556 0.070 Uiso 1 1 calc R . .
H43B H 0.4580 0.5054 0.2240 0.070 Uiso 1 1 calc R . .
C44 C 0.40293(16) 0.62506(14) 0.21804(8) 0.0488(8) Uani 1 1 d . . .
H44A H 0.3935 0.6359 0.2425 0.073 Uiso 1 1 calc R . .
H44B H 0.3818 0.6590 0.2001 0.073 Uiso 1 1 calc R . .
H44C H 0.4518 0.6250 0.2193 0.073 Uiso 1 1 calc R . .
C45 C 0.20809(14) 0.0857(2) 0.11554(9) 0.0640(10) Uani 1 1 d . . .
H45A H 0.2018 0.1341 0.1197 0.096 Uiso 1 1 calc R . .
H45B H 0.2246 0.0632 0.1393 0.096 Uiso 1 1 calc R . .
H45C H 0.1650 0.0657 0.1037 0.096 Uiso 1 1 calc R . .
C46 C 0.23475(13) 0.10777(14) 0.05712(8) 0.0407(7) Uani 1 1 d . . .
H46A H 0.2386 0.1576 0.0595 0.049 Uiso 1 1 calc R . .
H46B H 0.1869 0.0964 0.0473 0.049 Uiso 1 1 calc R . .
C47 C 0.27707(12) 0.08331(14) 0.03123(7) 0.0352(6) Uani 1 1 d . . .
H47A H 0.2731 0.0335 0.0288 0.042 Uiso 1 1 calc R . .
H47B H 0.2610 0.1035 0.0065 0.042 Uiso 1 1 calc R . .
C48 C 0.38427(13) 0.08956(14) 0.01649(7) 0.0339(6) Uani 1 1 d . . .
H48A H 0.3828 0.0414 0.0102 0.051 Uiso 1 1 calc R . .
H48B H 0.4311 0.1032 0.0258 0.051 Uiso 1 1 calc R . .
H48C H 0.3655 0.1161 -0.0056 0.051 Uiso 1 1 calc R . .
C49 C 0.55274(13) 0.02459(14) 0.08703(8) 0.0382(6) Uani 1 1 d . . .
H49A H 0.5793 0.0350 0.0682 0.057 Uiso 1 1 calc R . .
H49B H 0.5285 -0.0181 0.0808 0.057 Uiso 1 1 calc R . .
H49C H 0.5829 0.0204 0.1112 0.057 Uiso 1 1 calc R . .
C50 C 0.53704(12) 0.13995(13) 0.10002(7) 0.0341(6) Uani 1 1 d . . .
H50A H 0.5695 0.1521 0.0842 0.041 Uiso 1 1 calc R . .
H50B H 0.5619 0.1363 0.1259 0.041 Uiso 1 1 calc R . .
C51 C 0.48384(13) 0.19283(12) 0.09722(7) 0.0337(6) Uani 1 1 d . . .
H51A H 0.5044 0.2370 0.1056 0.040 Uiso 1 1 calc R . .
H51B H 0.4597 0.1975 0.0712 0.040 Uiso 1 1 calc R . .
C52 C 0.38506(14) 0.22015(13) 0.11898(8) 0.0407(7) Uani 1 1 d . . .
H52A H 0.4041 0.2648 0.1263 0.061 Uiso 1 1 calc R . .
H52B H 0.3563 0.2059 0.1361 0.061 Uiso 1 1 calc R . .
H52C H 0.3582 0.2225 0.0938 0.061 Uiso 1 1 calc R . .
C53 C 0.47172(14) -0.14282(12) 0.13290(7) 0.0351(6) Uani 1 1 d . . .
H53A H 0.5119 -0.1483 0.1220 0.053 Uiso 1 1 calc R . .
H53B H 0.4312 -0.1483 0.1136 0.053 Uiso 1 1 calc R . .
H53C H 0.4719 -0.1771 0.1521 0.053 Uiso 1 1 calc R . .
C54 C 0.52931(12) -0.06845(13) 0.17775(7) 0.0322(6) Uani 1 1 d . . .
H54A H 0.5702 -0.0626 0.1671 0.039 Uiso 1 1 calc R . .
H54B H 0.5355 -0.1091 0.1937 0.039 Uiso 1 1 calc R . .
C55 C 0.51946(13) -0.00766(12) 0.20015(6) 0.0310(6) Uani 1 1 d . . .
H55A H 0.4788 -0.0137 0.2110 0.037 Uiso 1 1 calc R . .
H55B H 0.5588 -0.0021 0.2207 0.037 Uiso 1 1 calc R . .
C56 C 0.51272(15) 0.11068(13) 0.19945(7) 0.0401(7) Uani 1 1 d . . .
H56A H 0.4769 0.1077 0.2138 0.060 Uiso 1 1 calc R . .
H56B H 0.5053 0.1506 0.1834 0.060 Uiso 1 1 calc R . .
H56C H 0.5565 0.1145 0.2163 0.060 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'
O O 0.0106 0.0060 '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'
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
N1 Ba1 N3 105.24(5) . . ?
N1 Ba1 N2 28.43(5) . . ?
N3 Ba1 N2 128.03(6) . . ?
N1 Ba1 N4 124.77(5) . . ?
N3 Ba1 N4 28.13(5) . . ?
N2 Ba1 N4 152.37(5) . . ?
N1 Ba1 O5 77.42(5) . . ?
N3 Ba1 O5 81.84(5) . . ?
N2 Ba1 O5 97.97(5) . . ?
N4 Ba1 O5 70.56(5) . . ?
N1 Ba1 O1 130.42(5) . . ?
N3 Ba1 O1 72.37(5) . . ?
N2 Ba1 O1 115.49(5) . . ?
N4 Ba1 O1 76.23(5) . . ?
O5 Ba1 O1 145.81(5) . . ?
N1 Ba1 O4 108.93(5) . . ?
N3 Ba1 O4 138.92(5) . . ?
N2 Ba1 O4 80.89(5) . . ?
N4 Ba1 O4 126.30(5) . . ?
O5 Ba1 O4 127.24(5) . . ?
O1 Ba1 O4 68.31(5) . . ?
N1 Ba1 O6 76.23(5) . . ?
N3 Ba1 O6 138.30(5) . . ?
N2 Ba1 O6 71.36(5) . . ?
N4 Ba1 O6 117.68(5) . . ?
O5 Ba1 O6 57.41(5) . . ?
O1 Ba1 O6 138.48(5) . . ?
O4 Ba1 O6 72.99(5) . . ?
N1 Ba1 O3 145.65(5) . . ?
N3 Ba1 O3 103.26(5) . . ?
N2 Ba1 O3 128.72(5) . . ?
N4 Ba1 O3 77.20(5) . . ?
O5 Ba1 O3 88.11(5) . . ?
O1 Ba1 O3 76.71(5) . . ?
O4 Ba1 O3 56.64(5) . . ?
O6 Ba1 O3 69.75(5) . . ?
N1 Ba1 O2 73.55(5) . . ?
N3 Ba1 O2 76.86(5) . . ?
N2 Ba1 O2 68.90(5) . . ?
N4 Ba1 O2 102.11(5) . . ?
O5 Ba1 O2 137.61(5) . . ?
O1 Ba1 O2 57.44(5) . . ?
O4 Ba1 O2 91.52(5) . . ?
O6 Ba1 O2 139.13(5) . . ?
O3 Ba1 O2 132.18(5) . . ?
N5 Ba2 N7 99.92(5) . . ?
N5 Ba2 O9 142.52(5) . . ?
N7 Ba2 O9 109.14(5) . . ?
N5 Ba2 N8 122.95(5) . . ?
N7 Ba2 N8 28.03(5) . . ?
O9 Ba2 N8 81.37(5) . . ?
N5 Ba2 O10 105.45(5) . . ?
N7 Ba2 O10 149.56(5) . . ?
O9 Ba2 O10 57.44(5) . . ?
N8 Ba2 O10 131.60(5) . . ?
N5 Ba2 O7 81.79(5) . . ?
N7 Ba2 O7 75.42(5) . . ?
O9 Ba2 O7 127.62(5) . . ?
N8 Ba2 O7 95.20(5) . . ?
O10 Ba2 O7 91.70(5) . . ?
N5 Ba2 N6 28.15(5) . . ?
N7 Ba2 N6 120.72(5) . . ?
O9 Ba2 N6 130.03(5) . . ?
N8 Ba2 N6 147.82(5) . . ?
O10 Ba2 N6 79.33(5) . . ?
O7 Ba2 N6 72.05(5) . . ?
N5 Ba2 O11 76.41(5) . . ?
N7 Ba2 O11 77.36(5) . . ?
O9 Ba2 O11 87.19(4) . . ?
N8 Ba2 O11 71.49(5) . . ?
O10 Ba2 O11 124.65(4) . . ?
O7 Ba2 O11 141.32(5) . . ?
N6 Ba2 O11 99.74(5) . . ?
N5 Ba2 O8 138.91(5) . . ?
N7 Ba2 O8 79.01(5) . . ?
O9 Ba2 O8 71.48(4) . . ?
N8 Ba2 O8 72.82(5) . . ?
O10 Ba2 O8 70.85(4) . . ?
O7 Ba2 O8 57.94(5) . . ?
N6 Ba2 O8 119.40(5) . . ?
O11 Ba2 O8 140.63(5) . . ?
N5 Ba2 O12 73.38(5) . . ?
N7 Ba2 O12 134.52(5) . . ?
O9 Ba2 O12 69.42(4) . . ?
N8 Ba2 O12 120.80(5) . . ?
O10 Ba2 O12 70.19(4) . . ?
O7 Ba2 O12 143.38(5) . . ?
N6 Ba2 O12 73.40(5) . . ?
O11 Ba2 O12 57.23(4) . . ?
O8 Ba2 O12 135.22(4) . . ?
C7 S1 C4 91.76(13) . . ?
C12 S2 C15 94.2(4) . . ?
C12 S2A C15A 94.2(7) . . ?
C20 S3 C23 95.0(2) . . ?
C20 S3A C23A 97.0(5) . . ?
C28 S4 C31 93.2(2) . . ?
C31A S4A C28 92.5(7) . . ?
C34 O1 C33 110.80(19) . . ?
C34 O1 Ba1 114.44(14) . . ?
C33 O1 Ba1 111.93(14) . . ?
C35 O2 C36 111.5(2) . . ?
C35 O2 Ba1 118.17(15) . . ?
C36 O2 Ba1 126.32(14) . . ?
C38 O3 C37 112.0(2) . . ?
C38 O3 Ba1 116.43(14) . . ?
C37 O3 Ba1 108.43(14) . . ?
C40 O4 C39 112.0(2) . . ?
C40 O4 Ba1 115.44(17) . . ?
C39 O4 Ba1 119.79(14) . . ?
C42 O5 C41 111.1(2) . . ?
C42 O5 Ba1 120.65(15) . . ?
C41 O5 Ba1 127.82(15) . . ?
C43 O6 C44 110.9(2) . . ?
C43 O6 Ba1 109.73(15) . . ?
C44 O6 Ba1 118.30(16) . . ?
C46 O7 C45 112.4(2) . . ?
C46 O7 Ba2 120.76(14) . . ?
C45 O7 Ba2 125.07(16) . . ?
C47 O8 C48 110.51(18) . . ?
C47 O8 Ba2 108.63(13) . . ?
C48 O8 Ba2 117.00(13) . . ?
C50 O9 C49 112.86(18) . . ?
C50 O9 Ba2 119.36(14) . . ?
C49 O9 Ba2 113.40(14) . . ?
C52 O10 C51 111.89(18) . . ?
C52 O10 Ba2 112.86(14) . . ?
C51 O10 Ba2 118.69(13) . . ?
C54 O11 C53 110.58(18) . . ?
C54 O11 Ba2 121.76(13) . . ?
C53 O11 Ba2 125.64(13) . . ?
C55 O12 C56 110.03(18) . . ?
C55 O12 Ba2 109.93(12) . . ?
C56 O12 Ba2 115.45(14) . . ?
C1 N1 N2 108.21(18) . . ?
C1 N1 Ba1 173.65(15) . . ?
N2 N1 Ba1 77.90(11) . . ?
C3 N2 N1 106.85(18) . . ?
C3 N2 Ba1 177.78(16) . . ?
N1 N2 Ba1 73.67(11) . . ?
C9 N3 N4 108.10(18) . . ?
C9 N3 Ba1 172.31(15) . . ?
N4 N3 Ba1 79.28(11) . . ?
C11 N4 N3 107.02(18) . . ?
C11 N4 Ba1 177.42(16) . . ?
N3 N4 Ba1 72.59(11) . . ?
C17 N5 N6 108.08(18) . . ?
C17 N5 Ba2 171.14(15) . . ?
N6 N5 Ba2 80.74(12) . . ?
C19 N6 N5 106.87(18) . . ?
C19 N6 Ba2 177.46(15) . . ?
N5 N6 Ba2 71.12(11) . . ?
C25 N7 N8 108.52(18) . . ?
C25 N7 Ba2 170.97(15) . . ?
N8 N7 Ba2 78.84(11) . . ?
C27 N8 N7 106.88(18) . . ?
C27 N8 Ba2 174.56(15) . . ?
N7 N8 Ba2 73.12(11) . . ?
N1 C1 C2 109.8(2) . . ?
N1 C1 C4 121.2(2) . . ?
C2 C1 C4 128.8(2) . . ?
C3 C2 C1 103.5(2) . . ?
N2 C3 C2 111.6(2) . . ?
N2 C3 C8 120.0(2) . . ?
C2 C3 C8 128.4(2) . . ?
C5 C4 C1 127.7(2) . . ?
C5 C4 S1 111.25(17) . . ?
C1 C4 S1 120.96(17) . . ?
C4 C5 C6 111.0(2) . . ?
C7 C6 C5 113.7(2) . . ?
C6 C7 S1 112.3(2) . . ?
F1 C8 F3 106.8(2) . . ?
F1 C8 F2 106.2(2) . . ?
F3 C8 F2 104.7(2) . . ?
F1 C8 C3 111.9(2) . . ?
F3 C8 C3 113.3(2) . . ?
F2 C8 C3 113.3(2) . . ?
N3 C9 C10 110.2(2) . . ?
N3 C9 C12 121.7(2) . . ?
C10 C9 C12 128.2(2) . . ?
C11 C10 C9 103.52(19) . . ?
N4 C11 C10 111.2(2) . . ?
N4 C11 C16 121.2(2) . . ?
C10 C11 C16 127.6(2) . . ?
C13 C12 C9 122.9(7) . . ?
C13 C12 C13A 116.4(9) . . ?
C9 C12 C13A 120.6(6) . . ?
C13 C12 S2 112.3(7) . . ?
C9 C12 S2 124.7(2) . . ?
C13A C12 S2 4.6(7) . . ?
C13 C12 S2A 3.9(10) . . ?
C9 C12 S2A 126.2(4) . . ?
C13A C12 S2A 113.2(7) . . ?
S2 C12 S2A 109.1(3) . . ?
C12 C13 C14 111.5(12) . . ?
C14A C13A C12 104.0(9) . . ?
C15 C14 C13 111.1(10) . . ?
C15A C14A C13A 117.5(12) . . ?
C14 C15 S2 110.8(8) . . ?
C14A C15A S2A 111.0(10) . . ?
F4 C16 F5 105.7(2) . . ?
F4 C16 F6 106.5(2) . . ?
F5 C16 F6 104.2(2) . . ?
F4 C16 C11 112.4(2) . . ?
F5 C16 C11 113.2(2) . . ?
F6 C16 C11 114.1(2) . . ?
N5 C17 C18 109.82(19) . . ?
N5 C17 C20 120.5(2) . . ?
C18 C17 C20 129.5(2) . . ?
C19 C18 C17 103.8(2) . . ?
N6 C19 C18 111.4(2) . . ?
N6 C19 C24 120.8(2) . . ?
C18 C19 C24 127.7(2) . . ?
C21 C20 C17 122.6(4) . . ?
C21 C20 C21A 118.8(6) . . ?
C17 C20 C21A 118.5(5) . . ?
C21 C20 S3A 11.5(6) . . ?
C17 C20 S3A 129.9(3) . . ?
C21A C20 S3A 111.3(6) . . ?
C21 C20 S3 112.7(4) . . ?
C17 C20 S3 124.7(2) . . ?
C21A C20 S3 6.6(6) . . ?
S3A C20 S3 104.9(3) . . ?
C20 C21 C22 106.8(6) . . ?
C22A C21A C20 105.8(9) . . ?
C23 C22 C21 115.2(6) . . ?
C23A C22A C21A 116.1(10) . . ?
C22 C23 S3 110.0(4) . . ?
C22A C23A S3A 109.7(8) . . ?
F7 C24 F8 106.5(2) . . ?
F7 C24 F9 106.2(2) . . ?
F8 C24 F9 104.7(2) . . ?
F7 C24 C19 112.0(2) . . ?
F8 C24 C19 113.9(2) . . ?
F9 C24 C19 113.0(2) . . ?
N7 C25 C26 109.7(2) . . ?
N7 C25 C28 121.4(2) . . ?
C26 C25 C28 128.9(2) . . ?
C27 C26 C25 103.7(2) . . ?
N8 C27 C26 111.2(2) . . ?
N8 C27 C32 120.5(2) . . ?
C26 C27 C32 128.3(2) . . ?
C29 C28 C25 129.2(5) . . ?
C29 C28 C29A 104.8(7) . . ?
C25 C28 C29A 123.3(5) . . ?
C29 C28 S4 109.5(5) . . ?
C25 C28 S4 121.35(17) . . ?
C29A C28 S4 19.9(5) . . ?
C29 C28 S4A 8.5(6) . . ?
C25 C28 S4A 120.9(3) . . ?
C29A C28 S4A 111.9(5) . . ?
S4 C28 S4A 117.8(3) . . ?
C28 C29 C30 115.2(6) . . ?
C30A C29A C28 101.8(9) . . ?
C31 C30 C29 110.6(6) . . ?
C31A C30A C29A 118.0(12) . . ?
C30 C31 S4 111.2(5) . . ?
C30A C31A S4A 111.7(11) . . ?
F11 C32 F10 106.3(2) . . ?
F11 C32 F12 104.1(2) . . ?
F10 C32 F12 105.1(2) . . ?
F11 C32 C27 114.5(2) . . ?
F10 C32 C27 112.6(2) . . ?
F12 C32 C27 113.3(2) . . ?
O1 C34 C35 109.5(2) . . ?
O2 C35 C34 109.2(2) . . ?
O3 C38 C39 108.4(2) . . ?
O4 C39 C38 108.3(2) . . ?
O5 C42 C43 112.8(2) . . ?
O6 C43 C42 113.5(3) . . ?
O7 C46 C47 109.8(2) . . ?
O8 C47 C46 110.3(2) . . ?
O9 C50 C51 108.42(19) . . ?
O10 C51 C50 107.80(19) . . ?
O11 C54 C55 109.38(19) . . ?
O12 C55 C54 109.78(19) . . ?
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 N1 2.7446(18) . ?
Ba1 N3 2.7596(18) . ?
Ba1 N2 2.7964(18) . ?
Ba1 N4 2.8417(18) . ?
Ba1 O5 2.8562(16) . ?
Ba1 O1 2.8725(15) . ?
Ba1 O4 2.8844(16) . ?
Ba1 O6 2.9103(16) . ?
Ba1 O3 2.9166(17) . ?
Ba1 O2 2.9392(17) . ?
Ba2 N5 2.7356(19) . ?
Ba2 N7 2.7667(18) . ?
Ba2 O9 2.8104(15) . ?
Ba2 N8 2.8366(18) . ?
Ba2 O10 2.8460(15) . ?
Ba2 O7 2.8495(16) . ?
Ba2 N6 2.8535(19) . ?
Ba2 O11 2.8733(14) . ?
Ba2 O8 2.9360(15) . ?
Ba2 O12 2.9736(15) . ?
S1 C7 1.707(3) . ?
S1 C4 1.716(2) . ?
S2 C12 1.654(3) . ?
S2 C15 1.718(8) . ?
S2A C12 1.659(6) . ?
S2A C15A 1.685(9) . ?
S3 C20 1.654(3) . ?
S3 C23 1.683(5) . ?
S3A C20 1.610(6) . ?
S3A C23A 1.679(9) . ?
S4 C28 1.695(3) . ?
S4 C31 1.700(5) . ?
S4A C31A 1.682(10) . ?
S4A C28 1.698(5) . ?
F1 C8 1.329(3) . ?
F2 C8 1.338(3) . ?
F3 C8 1.336(3) . ?
F4 C16 1.323(3) . ?
F5 C16 1.327(3) . ?
F6 C16 1.329(3) . ?
F7 C24 1.324(3) . ?
F8 C24 1.335(3) . ?
F9 C24 1.340(3) . ?
F10 C32 1.326(3) . ?
F11 C32 1.316(3) . ?
F12 C32 1.333(3) . ?
O1 C34 1.422(3) . ?
O1 C33 1.436(3) . ?
O2 C35 1.421(3) . ?
O2 C36 1.427(3) . ?
O3 C38 1.418(3) . ?
O3 C37 1.422(3) . ?
O4 C40 1.420(3) . ?
O4 C39 1.430(3) . ?
O5 C42 1.406(3) . ?
O5 C41 1.421(3) . ?
O6 C43 1.414(3) . ?
O6 C44 1.421(3) . ?
O7 C46 1.413(3) . ?
O7 C45 1.429(3) . ?
O8 C47 1.421(3) . ?
O8 C48 1.427(3) . ?
O9 C50 1.416(3) . ?
O9 C49 1.422(3) . ?
O10 C52 1.422(3) . ?
O10 C51 1.423(3) . ?
O11 C54 1.426(3) . ?
O11 C53 1.427(3) . ?
O12 C55 1.429(3) . ?
O12 C56 1.431(3) . ?
N1 C1 1.353(3) . ?
N1 N2 1.361(3) . ?
N2 C3 1.344(3) . ?
N3 C9 1.345(3) . ?
N3 N4 1.363(3) . ?
N4 C11 1.344(3) . ?
N5 C17 1.350(3) . ?
N5 N6 1.364(2) . ?
N6 C19 1.336(3) . ?
N7 C25 1.348(3) . ?
N7 N8 1.359(3) . ?
N8 C27 1.343(3) . ?
C1 C2 1.391(3) . ?
C1 C4 1.456(3) . ?
C2 C3 1.377(3) . ?
C3 C8 1.478(3) . ?
C4 C5 1.395(3) . ?
C5 C6 1.417(3) . ?
C6 C7 1.342(4) . ?
C9 C10 1.389(3) . ?
C9 C12 1.452(3) . ?
C10 C11 1.380(3) . ?
C11 C16 1.468(3) . ?
C12 C13 1.360(11) . ?
C12 C13A 1.485(9) . ?
C13 C14 1.485(15) . ?
C13A C14A 1.460(10) . ?
C14 C15 1.354(11) . ?
C14A C15A 1.332(9) . ?
C17 C18 1.381(3) . ?
C17 C20 1.447(3) . ?
C18 C19 1.377(3) . ?
C19 C24 1.475(3) . ?
C20 C21 1.420(7) . ?
C20 C21A 1.489(10) . ?
C21 C22 1.472(7) . ?
C21A C22A 1.458(9) . ?
C22 C23 1.347(6) . ?
C22A C23A 1.336(9) . ?
C25 C26 1.388(3) . ?
C25 C28 1.455(3) . ?
C26 C27 1.379(3) . ?
C27 C32 1.470(4) . ?
C28 C29 1.349(8) . ?
C28 C29A 1.507(9) . ?
C29 C30 1.408(10) . ?
C29A C30A 1.479(9) . ?
C30 C31 1.365(8) . ?
C30A C31A 1.329(10) . ?
C34 C35 1.490(4) . ?
C38 C39 1.482(4) . ?
C42 C43 1.422(4) . ?
C46 C47 1.483(4) . ?
C50 C51 1.489(4) . ?
C54 C55 1.493(3) . ?
