# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Xiao, Dongrong'
_publ_contact_author_email       xiaodr98@yahoo.com.cn

_publ_section_title              
;
An unprecedented (5,12)-connected 3D self-penetrating
metal-organic framework based on dinuclear barium
clusters as building blocks
;
loop_
_publ_author_name
'Dongrong Xiao'
'Haiyan Chen'
'Guangju Zhang'
'Dianzhen Sun'
;
Jianghong He
;
'Ruo Yuan'
'Enbo Wang'

# Attachment '- Compound 1.CIF'

data_compound-1
_database_code_depnum_ccdc_archive 'CCDC 783475'
#TrackingRef '- Compound 1.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H16 Ba N3 O7 S'
_chemical_formula_weight         555.74

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.9593(12)
_cell_length_b                   13.522(3)
_cell_length_c                   13.599(3)
_cell_angle_alpha                114.71(3)
_cell_angle_beta                 93.33(3)
_cell_angle_gamma                93.88(3)
_cell_volume                     988.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6088
_cell_measurement_theta_min      1.67
_cell_measurement_theta_max      27.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.48
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             546
_exptl_absorpt_coefficient_mu    2.161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3994
_exptl_absorpt_correction_T_max  0.4235
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6088
_diffrn_reflns_av_R_equivalents  0.0130
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         27.00
_reflns_number_total             4226
_reflns_number_gt                4078
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
During the refinement, a restrained refinement comment "ISOR" is used
to restraint the Non-H atoms with the ADP problems, these atoms
are as follows: N1, C16, N3, N2, C15, N2A, C15A.
The triazolyl group (N1-C16-N3-N2-C15) is disordered in two
positions with the occupancies of 50%, respectively.
The triazolyl ring (N1-C16-N3-N2-C15) is refined with restrained
comments "DELU" and "SIMU" to be sure that all the atoms have the
similar environment.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4226
_refine_ls_number_parameters     298
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_ref         0.0582
_refine_ls_wR_factor_gt          0.0574
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba1 0.01587(8) 0.01727(8) 0.02099(8) 0.00735(6) 0.00261(5) 0.00116(5)
S1 0.0276(3) 0.0187(2) 0.0202(2) 0.00837(19) 0.00432(19) 0.00574(19)
OW1 0.0243(7) 0.0222(7) 0.0251(7) 0.0092(6) 0.0046(6) 0.0047(6)
O1 0.0237(8) 0.0437(10) 0.0301(8) 0.0048(7) 0.0098(7) 0.0027(7)
O2 0.0267(8) 0.0307(8) 0.0217(7) 0.0052(6) 0.0009(6) 0.0015(6)
O3 0.0272(8) 0.0431(10) 0.0499(10) 0.0322(9) -0.0023(7) 0.0029(7)
O4 0.0276(8) 0.0322(8) 0.0392(9) 0.0235(7) 0.0091(7) 0.0037(6)
O5 0.0490(10) 0.0179(7) 0.0296(8) 0.0082(6) 0.0041(7) -0.0004(7)
O6 0.0301(8) 0.0390(9) 0.0331(8) 0.0180(7) 0.0085(7) 0.0157(7)
C1 0.0253(11) 0.0280(11) 0.0244(10) 0.0063(9) -0.0001(8) -0.0055(8)
C2 0.0205(10) 0.0331(12) 0.0285(11) 0.0098(9) 0.0049(8) -0.0022(9)
C3 0.0218(10) 0.0229(10) 0.0206(9) 0.0094(8) 0.0031(8) 0.0044(8)
C4 0.0234(11) 0.0277(11) 0.0234(10) 0.0049(9) 0.0028(8) -0.0018(9)
C5 0.0206(10) 0.0300(11) 0.0257(10) 0.0086(9) 0.0052(8) -0.0006(8)
C6 0.0245(10) 0.0195(9) 0.0201(9) 0.0097(8) 0.0019(7) 0.0042(8)
C7 0.0244(10) 0.0200(9) 0.0195(9) 0.0092(7) 0.0032(7) 0.0036(8)
C8 0.0209(10) 0.0436(14) 0.0445(13) 0.0300(12) -0.0005(9) 0.0010(9)
C9 0.0211(11) 0.0436(14) 0.0461(13) 0.0323(12) 0.0007(9) -0.0023(9)
C10 0.0227(10) 0.0234(10) 0.0213(9) 0.0101(8) 0.0031(8) 0.0036(8)
C11 0.0214(10) 0.0370(13) 0.0397(12) 0.0239(10) -0.0046(9) -0.0037(9)
C12 0.0241(11) 0.0347(12) 0.0404(13) 0.0245(10) -0.0008(9) -0.0048(9)
C13 0.0246(10) 0.0255(10) 0.0207(9) 0.0096(8) 0.0038(8) 0.0066(8)
C14 0.0284(11) 0.0234(10) 0.0243(10) 0.0105(8) 0.0055(8) 0.0068(8)
N1 0.0416(12) 0.0442(13) 0.0441(12) 0.0256(10) 0.0027(10) 0.0034(10)
N3 0.0534(14) 0.0397(12) 0.0399(12) 0.0207(10) -0.0006(10) 0.0072(10)
C16 0.0373(14) 0.0538(16) 0.0497(15) 0.0302(13) 0.0065(12) 0.0039(12)
N2 0.053(3) 0.079(5) 0.073(4) 0.052(4) 0.026(3) 0.021(3)
C15 0.037(3) 0.061(4) 0.064(4) 0.038(4) 0.001(3) 0.003(3)
N2A 0.054(3) 0.070(4) 0.069(4) 0.046(4) 0.006(3) -0.011(3)
C15A 0.037(3) 0.058(4) 0.065(4) 0.035(4) 0.002(3) 0.004(3)
C17 0.095(3) 0.0408(16) 0.0523(18) 0.0251(14) -0.0135(17) 0.0153(17)
C18 0.102(3) 0.0511(19) 0.0484(17) 0.0293(16) -0.0086(18) 0.0089(19)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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 ?

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

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.088

#===END