#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:16:47 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180385 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/54/7205476.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_7205476
loop_
_publ_author_name
'Xiao, Dongrong'
'Chen, Haiyan'
'Zhang, Guangju'
'Sun, Dianzhen'
'He, Jianghong'
'Yuan, Ruo'
'Wang, Enbo'
_publ_section_title
;
 An unprecedented (5,12)-connected 3D self-penetrating metal--organic
 framework based on dinuclear barium clusters as building blocks
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              433
_journal_paper_doi               10.1039/c0ce00622j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C18 H16 Ba N3 O7 S'
_chemical_formula_weight         555.74
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.71(3)
_cell_angle_beta                 93.33(3)
_cell_angle_gamma                93.88(3)
_cell_formula_units_Z            2
_cell_length_a                   5.9593(12)
_cell_length_b                   13.522(3)
_cell_length_c                   13.599(3)
_cell_measurement_reflns_used    6088
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.67
_cell_volume                     988.7(4)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_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  0.0130
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6088
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    2.161
_exptl_absorpt_correction_T_max  0.4235
_exptl_absorpt_correction_T_min  0.3994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4226
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0582
_reflns_number_gt                4078
_reflns_number_total             4226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00622J.TXT
_cod_data_source_block           compound-1
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        988.7(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205476
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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 0.308016(16) 0.831553(8) 0.384533(8) 0.01829(6) Uani 1 1 d . . .
S1 S -0.04142(9) 0.51670(4) 0.24259(4) 0.02185(11) Uani 1 1 d . . .
OW1 O 0.7351(3) 0.96129(12) 0.45737(12) 0.0239(3) Uani 1 1 d D . .
HW1A H 0.797(5) 0.926(2) 0.489(2) 0.058(10) Uiso 1 1 d D . .
HW1B H 0.793(5) 0.942(2) 0.3972(14) 0.051(9) Uiso 1 1 d D . .
O1 O 0.4272(3) 0.23968(15) -0.21798(13) 0.0359(4) Uani 1 1 d . . .
O2 O 0.0773(3) 0.15564(13) -0.26816(12) 0.0285(3) Uani 1 1 d . . .
O3 O 0.4029(3) 0.25222(15) 0.51583(15) 0.0361(4) Uani 1 1 d . . .
O4 O 0.0417(3) 0.18449(13) 0.49326(14) 0.0298(3) Uani 1 1 d . . .
O5 O 0.1071(3) 0.61678(12) 0.28498(13) 0.0330(4) Uani 1 1 d . . .
O6 O -0.2812(3) 0.52150(14) 0.23771(13) 0.0323(3) Uani 1 1 d . . .
C1 C 0.2446(4) 0.45385(18) 0.08257(18) 0.0280(4) Uani 1 1 d . . .
H1A H 0.3456 0.5115 0.1310 0.034 Uiso 1 1 calc R . .
C2 C 0.3043(4) 0.38632(19) -0.01886(18) 0.0286(5) Uani 1 1 d . . .
H2A H 0.4469 0.3986 -0.0384 0.034 Uiso 1 1 calc R . .
C3 C 0.1538(3) 0.30025(17) -0.09212(16) 0.0215(4) Uani 1 1 d . . .
C4 C -0.0598(4) 0.28302(18) -0.06262(18) 0.0270(4) Uani 1 1 d . . .
H4A H -0.1624 0.2266 -0.1118 0.032 Uiso 1 1 calc R . .
C5 C -0.1216(4) 0.34914(19) 0.03942(18) 0.0265(4) Uani 1 1 d . . .
H5A H -0.2635 0.3365 0.0595 0.032 Uiso 1 1 calc R . .
C6 C 0.0320(3) 0.43447(16) 0.11110(16) 0.0208(4) Uani 1 1 d . . .
C7 C 0.0276(3) 0.44215(16) 0.31816(15) 0.0209(4) Uani 1 1 d . . .
C8 C -0.1390(4) 0.3739(2) 0.3305(2) 0.0328(5) Uani 1 1 d . . .
H8A H -0.2866 0.3689 0.3012 0.039 Uiso 1 1 calc R . .
C9 C -0.0846(4) 0.3122(2) 0.3872(2) 0.0328(5) Uani 1 1 d . . .
H9A H -0.1968 0.2669 0.3972 0.039 Uiso 1 1 calc R . .
C10 C 0.1364(3) 0.31810(16) 0.42895(16) 0.0222(4) Uani 1 1 d . . .
C11 C 0.3019(4) 0.3875(2) 0.41541(19) 0.0307(5) Uani 1 1 d . . .
H11A H 0.4501 0.3915 0.4434 0.037 Uiso 1 1 calc R . .
C12 C 0.2497(4) 0.4507(2) 0.3609(2) 0.0307(5) Uani 1 1 d . . .
H12A H 0.3608 0.4979 0.3531 0.037 Uiso 1 1 calc R . .
C13 C 0.2265(4) 0.22699(17) -0.20179(16) 0.0234(4) Uani 1 1 d . . .
C14 C 0.2003(4) 0.24706(17) 0.48518(17) 0.0249(4) Uani 1 1 d . . .
N1 N 0.3598(4) 0.99762(19) 0.28820(19) 0.0410(5) Uani 1 1 d DU . .
N3 N 0.2654(4) 1.08286(18) 0.18906(18) 0.0431(5) Uani 1 1 d DU . .
C16 C 0.1932(4) 1.0336(2) 0.2495(2) 0.0440(6) Uani 1 1 d DU A .
H16A H 0.0432 1.0255 0.2626 0.053 Uiso 1 1 calc R . .
N2 N 0.4770(11) 1.0562(6) 0.1657(6) 0.0599(19) Uani 0.50 1 d PDU A 1
C15 C 0.5323(9) 1.0055(7) 0.2280(6) 0.0503(18) Uani 0.50 1 d PDU A 1
H15A H 0.6711 0.9786 0.2305 0.060 Uiso 0.50 1 calc PR A 1
N2A N 0.4938(10) 1.1028(6) 0.2101(6) 0.0593(19) Uani 0.50 1 d PDU A 2
C15A C 0.5448(9) 1.0516(6) 0.2730(6) 0.0502(18) Uani 0.50 1 d PDU A 2
H15B H 0.6902 1.0529 0.3026 0.060 Uiso 0.50 1 calc PR A 2
C17 C 0.1350(7) 1.1284(3) 0.1262(3) 0.0613(9) Uani 1 1 d . A .
H17A H 0.2225 1.1926 0.1285 0.074 Uiso 1 1 calc R . .
H17B H -0.0021 1.1519 0.1605 0.074 Uiso 1 1 calc R . .
C18 C 0.0729(7) 1.0506(3) 0.0107(3) 0.0649(10) Uani 1 1 d . . .
H18A H -0.0028 1.0894 -0.0254 0.078 Uiso 1 1 calc R A .
H18B H 0.2115 1.0297 -0.0231 0.078 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'
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
O1 Ba1 O3 85.72(6) 2_665 2_666 ?
O1 Ba1 OW1 131.82(5) 2_665 2_676 ?
O3 Ba1 OW1 103.96(6) 2_666 2_676 ?
O1 Ba1 O2 97.70(5) 2_665 2_565 ?
O3 Ba1 O2 158.70(5) 2_666 2_565 ?
OW1 Ba1 O2 89.47(6) 2_676 2_565 ?
O1 Ba1 O5 83.32(6) 2_665 . ?
O3 Ba1 O5 83.36(6) 2_666 . ?
OW1 Ba1 O5 144.02(5) 2_676 . ?
O2 Ba1 O5 76.21(6) 2_565 . ?
O1 Ba1 O4 156.13(5) 2_665 2_566 ?
O3 Ba1 O4 92.42(5) 2_666 2_566 ?
OW1 Ba1 O4 71.71(6) 2_676 2_566 ?
O2 Ba1 O4 75.96(5) 2_565 2_566 ?
O5 Ba1 O4 72.83(6) . 2_566 ?
O1 Ba1 OW1 72.24(6) 2_665 . ?
O3 Ba1 OW1 68.02(5) 2_666 . ?
OW1 Ba1 OW1 68.53(6) 2_676 . ?
O2 Ba1 OW1 133.07(5) 2_565 . ?
O5 Ba1 OW1 143.16(5) . . ?
O4 Ba1 OW1 128.83(5) 2_566 . ?
O1 Ba1 N1 69.94(6) 2_665 . ?
O3 Ba1 N1 134.71(6) 2_666 . ?
OW1 Ba1 N1 70.35(6) 2_676 . ?
O2 Ba1 N1 65.23(6) 2_565 . ?
O5 Ba1 N1 128.37(6) . . ?
O4 Ba1 N1 124.82(6) 2_566 . ?
OW1 Ba1 N1 68.37(6) . . ?
O1 Ba1 Ba1 102.07(5) 2_665 2_676 ?
O3 Ba1 Ba1 85.03(5) 2_666 2_676 ?
OW1 Ba1 Ba1 34.91(4) 2_676 2_676 ?
O2 Ba1 Ba1 114.48(4) 2_565 2_676 ?
O5 Ba1 Ba1 166.80(3) . 2_676 ?
O4 Ba1 Ba1 101.47(5) 2_566 2_676 ?
OW1 Ba1 Ba1 33.62(4) . 2_676 ?
N1 Ba1 Ba1 64.74(5) . 2_676 ?
O6 S1 O5 119.45(11) . . ?
O6 S1 C7 108.18(10) . . ?
O5 S1 C7 108.11(10) . . ?
O6 S1 C6 108.82(10) . . ?
O5 S1 C6 107.50(10) . . ?
C7 S1 C6 103.65(9) . . ?
Ba1 OW1 Ba1 111.47(6) 2_676 . ?
Ba1 OW1 HW1A 107(2) 2_676 . ?
Ba1 OW1 HW1A 99(2) . . ?
Ba1 OW1 HW1B 130(2) 2_676 . ?
Ba1 OW1 HW1B 100(2) . . ?
HW1A OW1 HW1B 105.9(15) . . ?
C13 O1 Ba1 138.77(14) . 2_665 ?
C13 O2 Ba1 133.00(14) . 2_565 ?
C14 O3 Ba1 142.44(14) . 2_666 ?
C14 O4 Ba1 145.27(14) . 2_566 ?
S1 O5 Ba1 167.27(11) . . ?
C6 C1 C2 119.1(2) . . ?
C6 C1 H1A 120.5 . . ?
C2 C1 H1A 120.5 . . ?
C1 C2 C3 120.9(2) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C4 C3 C2 119.20(19) . . ?
C4 C3 C13 121.42(19) . . ?
C2 C3 C13 119.38(19) . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 H5A 120.5 . . ?
C6 C5 H5A 120.5 . . ?
C1 C6 C5 121.19(19) . . ?
C1 C6 S1 119.38(16) . . ?
C5 C6 S1 119.39(16) . . ?
C8 C7 C12 121.37(19) . . ?
C8 C7 S1 118.96(17) . . ?
C12 C7 S1 119.64(16) . . ?
C7 C8 C9 119.3(2) . . ?
C7 C8 H8A 120.3 . . ?
C9 C8 H8A 120.3 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 119.4(2) . . ?
C9 C10 C14 120.79(19) . . ?
C11 C10 C14 119.73(19) . . ?
C12 C11 C10 121.0(2) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C7 118.6(2) . . ?
C11 C12 H12A 120.7 . . ?
C7 C12 H12A 120.7 . . ?
O1 C13 O2 125.60(19) . . ?
O1 C13 C3 117.79(19) . . ?
O2 C13 C3 116.57(18) . . ?
O3 C14 O4 125.9(2) . . ?
O3 C14 C10 117.64(19) . . ?
O4 C14 C10 116.44(19) . . ?
C16 N1 C15A 102.8(3) . . ?
C16 N1 C15 102.5(3) . . ?
C15A N1 C15 28.0(4) . . ?
C16 N1 Ba1 125.37(17) . . ?
C15A N1 Ba1 131.8(3) . . ?
C15 N1 Ba1 124.8(3) . . ?
C16 N3 N2A 107.1(3) . . ?
C16 N3 N2 107.8(3) . . ?
N2A N3 N2 28.2(4) . . ?
C16 N3 C17 129.3(3) . . ?
N2A N3 C17 122.7(3) . . ?
N2 N3 C17 120.3(3) . . ?
N1 C16 N3 111.6(2) . . ?
N1 C16 H16A 124.2 . . ?
N3 C16 H16A 124.2 . . ?
C15 N2 N3 104.1(4) . . ?
N2 C15 N1 112.0(4) . . ?
N2 C15 H15A 124.0 . . ?
N1 C15 H15A 124.0 . . ?
C15A N2A N3 104.1(4) . . ?
N1 C15A N2A 112.1(4) . . ?
N1 C15A H15B 124.0 . . ?
N2A C15A H15B 124.0 . . ?
N3 C17 C18 113.9(3) . . ?
N3 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
N3 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C18 C18 C17 117.4(4) 2_575 . ?
C18 C18 H18A 108.0 2_575 . ?
C17 C18 H18A 108.0 . . ?
C18 C18 H18B 108.0 2_575 . ?
C17 C18 H18B 108.0 . . ?
H18A C18 H18B 107.2 . . ?
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 O1 2.7102(18) 2_665 ?
Ba1 O3 2.7133(17) 2_666 ?
Ba1 OW1 2.7680(18) 2_676 ?
Ba1 O2 2.7693(17) 2_565 ?
Ba1 O5 2.7848(19) . ?
Ba1 O4 2.7919(17) 2_566 ?
Ba1 OW1 2.8611(19) . ?
Ba1 N1 3.044(2) . ?
S1 O6 1.4336(17) . ?
S1 O5 1.4401(17) . ?
S1 C7 1.765(2) . ?
S1 C6 1.766(2) . ?
OW1 Ba1 2.7680(18) 2_676 ?
OW1 HW1A 0.853(10) . ?
OW1 HW1B 0.851(10) . ?
O1 C13 1.242(3) . ?
O1 Ba1 2.7102(18) 2_665 ?
O2 C13 1.264(3) . ?
O2 Ba1 2.7693(17) 2_565 ?
O3 C14 1.242(3) . ?
O3 Ba1 2.7133(17) 2_666 ?
O4 C14 1.266(3) . ?
O4 Ba1 2.7919(17) 2_566 ?
C1 C6 1.386(3) . ?
C1 C2 1.382(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.392(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.390(3) . ?
C3 C13 1.514(3) . ?
C4 C5 1.388(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.390(3) . ?
C5 H5A 0.9300 . ?
C7 C8 1.375(3) . ?
C7 C12 1.392(3) . ?
C8 C9 1.394(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.387(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.388(3) . ?
C10 C14 1.511(3) . ?
C11 C12 1.384(3) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
N1 C16 1.311(3) . ?
N1 C15A 1.355(6) . ?
N1 C15 1.376(6) . ?
N3 C16 1.328(3) . ?
N3 N2A 1.359(6) . ?
N3 N2 1.354(6) . ?
N3 C17 1.463(3) . ?
C16 H16A 0.9300 . ?
N2 C15 1.335(7) . ?
C15 H15A 0.9300 . ?
N2A C15A 1.340(7) . ?
C15A H15B 0.9300 . ?
C17 C18 1.486(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C18 1.480(7) 2_575 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
OW1 HW1A O4 0.853(10) 1.920(15) 2.732(2) 158(3) 2_666
OW1 HW1A O3 0.853(10) 2.59(3) 3.120(2) 121(3) 2_666
OW1 HW1B O2 0.851(10) 1.946(16) 2.746(2) 156(3) 2_665
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Ba1 OW1 Ba1 151.44(7) 2_665 . . 2_676 ?
O3 Ba1 OW1 Ba1 -115.99(7) 2_666 . . 2_676 ?
OW1 Ba1 OW1 Ba1 0.0 2_676 . . 2_676 ?
O2 Ba1 OW1 Ba1 67.58(8) 2_565 . . 2_676 ?
O5 Ba1 OW1 Ba1 -157.70(6) . . . 2_676 ?
O4 Ba1 OW1 Ba1 -41.45(8) 2_566 . . 2_676 ?
N1 Ba1 OW1 Ba1 76.54(7) . . . 2_676 ?
O6 S1 O5 Ba1 15.2(5) . . . . ?
C7 S1 O5 Ba1 -108.9(4) . . . . ?
C6 S1 O5 Ba1 139.8(4) . . . . ?
O1 Ba1 O5 S1 -147.5(5) 2_665 . . . ?
O3 Ba1 O5 S1 126.0(4) 2_666 . . . ?
OW1 Ba1 O5 S1 21.4(5) 2_676 . . . ?
O2 Ba1 O5 S1 -47.9(4) 2_565 . . . ?
O4 Ba1 O5 S1 31.4(4) 2_566 . . . ?
OW1 Ba1 O5 S1 164.4(4) . . . . ?
N1 Ba1 O5 S1 -89.8(4) . . . . ?
Ba1 Ba1 O5 S1 97.5(5) 2_676 . . . ?
C6 C1 C2 C3 0.4(4) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C1 C2 C3 C13 -179.1(2) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C13 C3 C4 C5 178.2(2) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
C2 C1 C6 S1 177.34(17) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C4 C5 C6 S1 -178.16(17) . . . . ?
O6 S1 C6 C1 151.66(17) . . . . ?
O5 S1 C6 C1 21.0(2) . . . . ?
C7 S1 C6 C1 -93.38(19) . . . . ?
O6 S1 C6 C5 -30.5(2) . . . . ?
O5 S1 C6 C5 -161.24(17) . . . . ?
C7 S1 C6 C5 84.42(19) . . . . ?
O6 S1 C7 C8 20.0(2) . . . . ?
O5 S1 C7 C8 150.64(18) . . . . ?
C6 S1 C7 C8 -95.5(2) . . . . ?
O6 S1 C7 C12 -162.13(18) . . . . ?
O5 S1 C7 C12 -31.4(2) . . . . ?
C6 S1 C7 C12 82.4(2) . . . . ?
C12 C7 C8 C9 0.2(4) . . . . ?
S1 C7 C8 C9 178.1(2) . . . . ?
C7 C8 C9 C10 -1.3(4) . . . . ?
C8 C9 C10 C11 1.2(4) . . . . ?
C8 C9 C10 C14 -176.6(2) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C14 C10 C11 C12 177.8(2) . . . . ?
C10 C11 C12 C7 -1.0(4) . . . . ?
C8 C7 C12 C11 0.9(4) . . . . ?
S1 C7 C12 C11 -176.92(18) . . . . ?
Ba1 O1 C13 O2 10.5(4) 2_665 . . . ?
Ba1 O1 C13 C3 -171.67(15) 2_665 . . . ?
Ba1 O2 C13 O1 -112.4(2) 2_565 . . . ?
Ba1 O2 C13 C3 69.7(2) 2_565 . . . ?
C4 C3 C13 O1 -172.2(2) . . . . ?
C2 C3 C13 O1 7.3(3) . . . . ?
C4 C3 C13 O2 5.8(3) . . . . ?
C2 C3 C13 O2 -174.6(2) . . . . ?
Ba1 O3 C14 O4 -1.9(4) 2_666 . . . ?
Ba1 O3 C14 C10 -179.25(16) 2_666 . . . ?
Ba1 O4 C14 O3 97.8(3) 2_566 . . . ?
Ba1 O4 C14 C10 -84.8(3) 2_566 . . . ?
C9 C10 C14 O3 176.4(2) . . . . ?
C11 C10 C14 O3 -1.3(3) . . . . ?
C9 C10 C14 O4 -1.2(3) . . . . ?
C11 C10 C14 O4 -178.9(2) . . . . ?
O1 Ba1 N1 C16 123.4(2) 2_665 . . . ?
O3 Ba1 N1 C16 -174.8(2) 2_666 . . . ?
OW1 Ba1 N1 C16 -84.4(2) 2_676 . . . ?
O2 Ba1 N1 C16 14.4(2) 2_565 . . . ?
O5 Ba1 N1 C16 60.0(2) . . . . ?
O4 Ba1 N1 C16 -35.3(2) 2_566 . . . ?
OW1 Ba1 N1 C16 -158.4(2) . . . . ?
Ba1 Ba1 N1 C16 -121.8(2) 2_676 . . . ?
O1 Ba1 N1 C15A -56.1(5) 2_665 . . . ?
O3 Ba1 N1 C15A 5.6(5) 2_666 . . . ?
OW1 Ba1 N1 C15A 96.0(5) 2_676 . . . ?
O2 Ba1 N1 C15A -165.1(5) 2_565 . . . ?
O5 Ba1 N1 C15A -119.6(5) . . . . ?
O4 Ba1 N1 C15A 145.2(5) 2_566 . . . ?
OW1 Ba1 N1 C15A 22.1(5) . . . . ?
Ba1 Ba1 N1 C15A 58.6(5) 2_676 . . . ?
O1 Ba1 N1 C15 -21.3(4) 2_665 . . . ?
O3 Ba1 N1 C15 40.4(5) 2_666 . . . ?
OW1 Ba1 N1 C15 130.8(5) 2_676 . . . ?
O2 Ba1 N1 C15 -130.3(5) 2_565 . . . ?
O5 Ba1 N1 C15 -84.7(5) . . . . ?
O4 Ba1 N1 C15 180.0(4) 2_566 . . . ?
OW1 Ba1 N1 C15 56.9(5) . . . . ?
Ba1 Ba1 N1 C15 93.4(5) 2_676 . . . ?
C15A N1 C16 N3 15.5(5) . . . . ?
C15 N1 C16 N3 -13.3(5) . . . . ?
Ba1 N1 C16 N3 -164.18(18) . . . . ?
N2A N3 C16 N1 -14.8(5) . . . . ?
N2 N3 C16 N1 14.8(5) . . . . ?
C17 N3 C16 N1 176.1(3) . . . . ?
C16 N3 N2 C15 -9.3(7) . . . . ?
N2A N3 N2 C15 83.9(10) . . . . ?
C17 N3 N2 C15 -172.5(5) . . . . ?
N3 N2 C15 N1 1.2(9) . . . . ?
C16 N1 C15 N2 7.2(8) . . . . ?
C15A N1 C15 N2 -86.6(10) . . . . ?
Ba1 N1 C15 N2 158.4(5) . . . . ?
C16 N3 N2A C15A 7.1(7) . . . . ?
N2 N3 N2A C15A -88.7(10) . . . . ?
C17 N3 N2A C15A 177.1(5) . . . . ?
C16 N1 C15A N2A -10.8(8) . . . . ?
C15 N1 C15A N2A 81.8(10) . . . . ?
Ba1 N1 C15A N2A 168.8(5) . . . . ?
N3 N2A C15A N1 2.3(9) . . . . ?
C16 N3 C17 C18 -92.8(4) . . . . ?
N2A N3 C17 C18 99.5(6) . . . . ?
N2 N3 C17 C18 66.4(6) . . . . ?
N3 C17 C18 C18 61.9(6) . . . 2_575 ?
