# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H14 Ba2 N2 O11, 2(H2 O)'
_chemical_formula_sum            'C24 H18 Ba2 N2 O13'
_chemical_formula_weight         817.06

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'
Ba Ba -0.3244 2.2819 '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'

_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                   7.8709(16)
_cell_length_b                   8.8711(18)
_cell_length_c                   19.835(4)
_cell_angle_alpha                100.55(3)
_cell_angle_beta                 92.53(3)
_cell_angle_gamma                92.59(3)
_cell_volume                     1358.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    2.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_T_max  0.478
_exptl_absorpt_process_details   Higashi,1995

_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  SCX-MINI
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            14591
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6224
_reflns_number_gt                5216
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0283P)²+1.9784P] where P=(Fo²+2Fc²)/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         6214
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0742
_refine_ls_wR_factor_gt          0.0684
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_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 0.48174(3) 0.75159(2) 0.042730(11) 0.01820(7) Uani 1 1 d . . .
Ba2 Ba 0.96358(3) 0.73645(3) 0.154949(11) 0.02058(7) Uani 1 1 d . . .
C1 C 0.5692(5) 0.4724(4) 0.1384(2) 0.0222(8) Uani 1 1 d . . .
C2 C 0.5439(5) 0.3613(4) 0.18722(19) 0.0203(8) Uani 1 1 d . . .
C3 C 0.4489(4) 0.2219(4) 0.16656(19) 0.0184(8) Uani 1 1 d . . .
H3 H 0.4083 0.1920 0.1211 0.022 Uiso 1 1 calc R . .
C4 C 0.4151(5) 0.1281(4) 0.21387(19) 0.0191(8) Uani 1 1 d . . .
C5 C 0.2973(5) -0.0141(4) 0.1934(2) 0.0243(8) Uani 1 1 d . . .
C6 C 0.4817(5) 0.1703(5) 0.2812(2) 0.0248(8) Uani 1 1 d . . .
H6 H 0.4581 0.1085 0.3131 0.030 Uiso 1 1 calc R . .
C7 C 0.5840(5) 0.3055(5) 0.30104(19) 0.0256(9) Uani 1 1 d . . .
C8 C 0.6121(5) 0.4017(5) 0.25415(19) 0.0241(8) Uani 1 1 d . . .
H8 H 0.6768 0.4935 0.2677 0.029 Uiso 1 1 calc R . .
C9 C 0.7297(6) 0.2632(5) 0.4063(2) 0.0329(10) Uani 1 1 d . . .
C10 C 0.7892(5) 0.3305(5) 0.4797(2) 0.0290(9) Uani 1 1 d . . .
C11 C 0.7397(7) 0.4689(5) 0.5142(2) 0.0428(13) Uani 1 1 d . . .
H11 H 0.6736 0.5296 0.4911 0.051 Uiso 1 1 calc R . .
C12 C 0.7876(7) 0.5193(5) 0.5835(2) 0.0427(13) Uani 1 1 d . . .
H12 H 0.7540 0.6136 0.6062 0.051 Uiso 1 1 calc R . .
C13 C 0.8837(5) 0.4310(5) 0.6182(2) 0.0254(9) Uani 1 1 d . . .
C14 C 0.9303(5) 0.4747(5) 0.6937(2) 0.0254(9) Uani 1 1 d . . .
C15 C 0.9378(8) 0.2950(6) 0.5836(3) 0.0591(17) Uani 1 1 d . . .
H15 H 1.0066 0.2359 0.6065 0.071 Uiso 1 1 calc R . .
C16 C 0.8906(9) 0.2450(6) 0.5148(3) 0.0642(19) Uani 1 1 d . . .
H16 H 0.9279 0.1523 0.4919 0.077 Uiso 1 1 calc R . .
C17 C 0.9577(5) 0.6729(4) 0.79589(19) 0.0216(8) Uani 1 1 d . . .
C18 C 1.0684(5) 0.7966(4) 0.81952(19) 0.0211(8) Uani 1 1 d . . .
H18 H 1.1166 0.8511 0.7887 0.025 Uiso 1 1 calc R . .
C19 C 1.1096(5) 0.8414(4) 0.88995(19) 0.0197(8) Uani 1 1 d . . .
C20 C 1.2413(5) 0.9690(4) 0.9154(2) 0.0195(8) Uani 1 1 d . . .
C21 C 1.0341(5) 0.7642(4) 0.93623(19) 0.0193(8) Uani 1 1 d . . .
H21 H 1.0601 0.7950 0.9831 0.023 Uiso 1 1 calc R . .
C22 C 0.9187(4) 0.6398(4) 0.91260(19) 0.0185(8) Uani 1 1 d . . .
C23 C 0.8401(4) 0.5524(4) 0.96211(19) 0.0192(8) Uani 1 1 d . . .
C24 C 0.8816(5) 0.5936(4) 0.84252(19) 0.0201(8) Uani 1 1 d . . .
H24 H 0.8060 0.5097 0.8266 0.024 Uiso 1 1 calc R . .
N1 N 0.6529(5) 0.3543(4) 0.36968(16) 0.0286(8) Uani 1 1 d . . .
H1 H 0.6443 0.4488 0.3886 0.034 Uiso 1 1 calc R . .
N2 N 0.9217(4) 0.6222(4) 0.72404(16) 0.0260(8) Uani 1 1 d . . .
H2 H 0.8936 0.6883 0.6993 0.031 Uiso 1 1 calc R . .
O1 O 0.6360(4) 0.6042(3) 0.16118(15) 0.0342(7) Uani 1 1 d . . .
O2 O 0.5119(4) 0.4296(3) 0.07744(13) 0.0273(6) Uani 1 1 d . . .
O3 O 0.2780(4) -0.0759(3) 0.13097(15) 0.0334(7) Uani 1 1 d . . .
O4 O 0.2184(4) -0.0647(4) 0.23945(15) 0.0369(8) Uani 1 1 d . . .
O5 O 0.7518(6) 0.1271(4) 0.38323(18) 0.0645(13) Uani 1 1 d . . .
O6 O 0.9780(5) 0.3754(4) 0.72577(15) 0.0407(8) Uani 1 1 d . . .
O7 O 1.2579(3) 1.0725(3) 0.87956(14) 0.0254(6) Uani 1 1 d . . .
O8 O 1.3297(4) 0.9655(3) 0.96881(14) 0.0291(7) Uani 1 1 d . . .
O9 O 0.8096(3) 0.6234(3) 1.02074(13) 0.0266(6) Uani 1 1 d . . .
O10 O 0.8111(3) 0.4098(3) 0.94060(14) 0.0243(6) Uani 1 1 d . . .
O2W O 0.4289(9) 0.7167(6) 0.2781(4) 0.171(4) Uani 1 1 d G . .
H2WA H 0.4775 0.6345 0.2631 0.256 Uiso 1 1 d G . .
H2WB H 0.3377 0.6949 0.2965 0.256 Uiso 1 1 d G . .
O1W O 0.1086(5) 0.1220(4) 0.3503(2) 0.0600(11) Uani 1 1 d G . .
H1WA H 0.0328 0.0624 0.3624 0.090 Uiso 1 1 d G . .
H1WB H 0.1512 0.0771 0.3138 0.090 Uiso 1 1 d G . .
O11 O 0.7943(6) 0.8809(5) 0.2718(2) 0.0678(12) Uani 1 1 d . . .
H11A H 0.7401 0.8342 0.2987 0.102 Uiso 1 1 d R . .
H11B H 0.7897 0.9775 0.2850 0.102 Uiso 1 1 d R . .


_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 O2 3.075(3) . ?
Ba2 O1 2.801(3) . ?
Ba2 O11 2.851(4) . ?
C1 O1 1.256(5) . ?
C1 O2 1.256(4) . ?
C1 C2 1.516(5) . ?
C2 C8 1.387(5) . ?
C2 C3 1.400(5) . ?
C3 C4 1.389(5) . ?
C3 H3 0.9300 . ?
C4 C6 1.392(5) . ?
C4 C5 1.513(5) . ?
C5 O3 1.260(5) . ?
C5 O4 1.263(5) . ?
C6 C7 1.397(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(6) . ?
C7 N1 1.426(5) . ?
C8 H8 0.9300 . ?
C9 O5 1.233(5) . ?
C9 N1 1.329(5) . ?
C9 C10 1.514(6) . ?
C10 C11 1.374(6) . ?
C10 C16 1.376(6) . ?
C11 C12 1.395(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.366(6) . ?
C12 H12 0.9300 . ?
C13 C15 1.371(6) . ?
C13 C14 1.501(5) . ?
C14 O6 1.239(5) . ?
C14 N2 1.343(5) . ?
C15 C16 1.384(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.368(5) . ?
C17 C24 1.400(5) . ?
C17 N2 1.425(5) . ?
C18 C19 1.400(5) . ?
C18 H18 0.9300 . ?
C19 C21 1.381(5) . ?
C19 C20 1.500(5) . ?
C20 O8 1.247(5) . ?
C20 O7 1.266(5) . ?
C21 C22 1.394(5) . ?
C21 H21 0.9300 . ?
C22 C24 1.389(5) . ?
C22 C23 1.496(5) . ?
C23 O9 1.256(4) . ?
C23 O10 1.265(4) . ?
C24 H24 0.9300 . ?
N1 H1 0.8600 . ?
N2 H2 0.8600 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8499 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O11 H11A 0.8518 . ?
O11 H11B 0.8518 . ?

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 Ba2 O11 67.65(11) . . ?
O1 C1 O2 123.3(4) . . ?
O1 C1 C2 119.2(3) . . ?
O2 C1 C2 117.3(3) . . ?
C8 C2 C3 119.8(4) . . ?
C8 C2 C1 118.9(3) . . ?
C3 C2 C1 121.2(3) . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C6 119.8(3) . . ?
C3 C4 C5 120.1(3) . . ?
C6 C4 C5 120.0(3) . . ?
O3 C5 O4 122.2(4) . . ?
O3 C5 C4 119.0(4) . . ?
O4 C5 C4 118.8(3) . . ?
C4 C6 C7 120.2(4) . . ?
C4 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 N1 118.0(4) . . ?
C6 C7 N1 122.1(4) . . ?
C2 C8 C7 120.2(4) . . ?
C2 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
O5 C9 N1 122.8(4) . . ?
O5 C9 C10 119.3(4) . . ?
N1 C9 C10 117.9(4) . . ?
C11 C10 C16 118.3(4) . . ?
C11 C10 C9 123.2(4) . . ?
C16 C10 C9 118.4(4) . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C15 119.3(4) . . ?
C12 C13 C14 122.8(4) . . ?
C15 C13 C14 117.9(4) . . ?
O6 C14 N2 122.1(4) . . ?
O6 C14 C13 119.6(4) . . ?
N2 C14 C13 118.3(3) . . ?
C13 C15 C16 120.3(4) . . ?
C13 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C10 C16 C15 121.0(5) . . ?
C10 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C24 119.8(3) . . ?
C18 C17 N2 120.5(3) . . ?
C24 C17 N2 119.7(3) . . ?
C17 C18 C19 120.3(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C21 C19 C18 120.1(3) . . ?
C21 C19 C20 119.5(3) . . ?
C18 C19 C20 120.3(3) . . ?
O8 C20 O7 124.1(3) . . ?
O8 C20 C19 119.0(3) . . ?
O7 C20 C19 116.9(3) . . ?
C19 C21 C22 119.9(3) . . ?
C19 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C24 C22 C21 119.7(3) . . ?
C24 C22 C23 119.9(3) . . ?
C21 C22 C23 120.3(3) . . ?
O9 C23 O10 125.3(4) . . ?
O9 C23 C22 118.8(3) . . ?
O10 C23 C22 115.8(3) . . ?
C22 C24 C17 120.2(4) . . ?
C22 C24 H24 119.9 . . ?
C17 C24 H24 119.9 . . ?
C9 N1 C7 124.2(4) . . ?
C9 N1 H1 117.9 . . ?
C7 N1 H1 117.9 . . ?
C14 N2 C17 122.1(3) . . ?
C14 N2 H2 118.9 . . ?
C17 N2 H2 118.9 . . ?
C1 O1 Ba2 132.7(3) . . ?
C1 O2 Ba1 97.0(2) . . ?
H2WA O2W H2WB 109.5 . . ?
H1WA O1W H1WB 109.5 . . ?
Ba2 O11 H11A 125.2 . . ?
Ba2 O11 H11B 125.3 . . ?
H11A O11 H11B 109.5 . . ?

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 C1 C2 C8 -7.1(6) . . . . ?
O2 C1 C2 C8 177.2(4) . . . . ?
O1 C1 C2 C3 170.8(4) . . . . ?
O2 C1 C2 C3 -4.9(5) . . . . ?
C8 C2 C3 C4 3.5(6) . . . . ?
C1 C2 C3 C4 -174.4(3) . . . . ?
C2 C3 C4 C6 -2.5(5) . . . . ?
C2 C3 C4 C5 173.6(3) . . . . ?
C3 C4 C5 O3 24.4(5) . . . . ?
C6 C4 C5 O3 -159.5(4) . . . . ?
C3 C4 C5 O4 -153.9(4) . . . . ?
C6 C4 C5 O4 22.3(6) . . . . ?
C3 C4 C6 C7 -0.8(6) . . . . ?
C5 C4 C6 C7 -177.0(4) . . . . ?
C4 C6 C7 C8 3.2(6) . . . . ?
C4 C6 C7 N1 179.1(4) . . . . ?
C3 C2 C8 C7 -1.1(6) . . . . ?
C1 C2 C8 C7 176.9(4) . . . . ?
C6 C7 C8 C2 -2.3(6) . . . . ?
N1 C7 C8 C2 -178.3(4) . . . . ?
O5 C9 C10 C11 -166.0(5) . . . . ?
N1 C9 C10 C11 13.1(7) . . . . ?
O5 C9 C10 C16 10.4(8) . . . . ?
N1 C9 C10 C16 -170.5(5) . . . . ?
C16 C10 C11 C12 -1.6(8) . . . . ?
C9 C10 C11 C12 174.8(5) . . . . ?
C10 C11 C12 C13 -0.5(9) . . . . ?
C11 C12 C13 C15 2.4(8) . . . . ?
C11 C12 C13 C14 -176.3(5) . . . . ?
C12 C13 C14 O6 161.4(5) . . . . ?
C15 C13 C14 O6 -17.3(7) . . . . ?
C12 C13 C14 N2 -19.8(6) . . . . ?
C15 C13 C14 N2 161.5(5) . . . . ?
C12 C13 C15 C16 -2.3(9) . . . . ?
C14 C13 C15 C16 176.4(6) . . . . ?
C11 C10 C16 C15 1.8(10) . . . . ?
C9 C10 C16 C15 -174.8(6) . . . . ?
C13 C15 C16 C10 0.2(11) . . . . ?
C24 C17 C18 C19 1.8(6) . . . . ?
N2 C17 C18 C19 -176.9(4) . . . . ?
C17 C18 C19 C21 -2.2(6) . . . . ?
C17 C18 C19 C20 175.2(4) . . . . ?
C21 C19 C20 O8 28.7(5) . . . . ?
C18 C19 C20 O8 -148.7(4) . . . . ?
C21 C19 C20 O7 -153.0(4) . . . . ?
C18 C19 C20 O7 29.6(5) . . . . ?
C18 C19 C21 C22 1.0(6) . . . . ?
C20 C19 C21 C22 -176.4(3) . . . . ?
C19 C21 C22 C24 0.5(5) . . . . ?
C19 C21 C22 C23 178.2(3) . . . . ?
C24 C22 C23 O9 -148.8(4) . . . . ?
C21 C22 C23 O9 33.6(5) . . . . ?
C24 C22 C23 O10 31.7(5) . . . . ?
C21 C22 C23 O10 -145.9(3) . . . . ?
C21 C22 C24 C17 -1.0(5) . . . . ?
C23 C22 C24 C17 -178.6(3) . . . . ?
C18 C17 C24 C22 -0.2(6) . . . . ?
N2 C17 C24 C22 178.5(3) . . . . ?
O5 C9 N1 C7 1.7(8) . . . . ?
C10 C9 N1 C7 -177.3(4) . . . . ?
C8 C7 N1 C9 -137.4(5) . . . . ?
C6 C7 N1 C9 46.7(6) . . . . ?
O6 C14 N2 C17 -3.6(6) . . . . ?
C13 C14 N2 C17 177.7(4) . . . . ?
C18 C17 N2 C14 129.9(4) . . . . ?
C24 C17 N2 C14 -48.8(5) . . . . ?
O2 C1 O1 Ba2 -81.8(5) . . . . ?
C2 C1 O1 Ba2 102.7(4) . . . . ?
O11 Ba2 O1 C1 -153.7(4) . . . . ?
O1 C1 O2 Ba1 -18.5(4) . . . . ?
C2 C1 O2 Ba1 157.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.120

# SQUEEZE RESULTS (APPEND TO CIF) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 128 31 ' '
_platon_squeeze_details          
; 
;
_database_code_depnum_ccdc_archive 'CCDC 956124'
