# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_test
_database_code_depnum_ccdc_archive 'CCDC 981821'
_audit_update_record             
;
2014-01-16 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C73 H57 Ba2 N O25'
_chemical_formula_weight         1622.88

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'
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'

_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                   9.0362(15)
_cell_length_b                   17.484(3)
_cell_length_c                   24.772(4)
_cell_angle_alpha                69.717(3)
_cell_angle_beta                 84.873(3)
_cell_angle_gamma                82.904(3)
_cell_volume                     3638.3(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1628
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8019
_exptl_absorpt_correction_T_max  0.9445
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18155
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12676
_reflns_number_gt                9547
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0992P)²+39.1571P] 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         12676
_refine_ls_number_parameters     912
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0834
_refine_ls_wR_factor_ref         0.2193
_refine_ls_wR_factor_gt          0.2099
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.051
_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 -0.25147(5) 0.81612(3) 0.68982(2) 0.02863(17) Uani 1 1 d . . .
Ba2 Ba -0.75168(5) 0.73573(3) 0.76987(2) 0.02978(17) Uani 1 1 d . . .
O19 O -0.4569(7) 0.7831(5) 0.7887(3) 0.0438(17) Uani 1 1 d . . .
O13 O -0.3543(7) 0.7110(5) 0.6402(3) 0.049(2) Uani 1 1 d . . .
O20 O -0.6490(7) 0.8183(6) 0.8390(4) 0.056(2) Uani 1 1 d . . .
O14 O -0.5493(7) 0.7726(4) 0.6730(3) 0.0388(16) Uani 1 1 d . . .
O8 O 0.5951(7) 0.0176(4) 0.7401(3) 0.0402(17) Uani 1 1 d . . .
H8 H 0.6801 -0.0032 0.7363 0.060 Uiso 1 1 calc R . .
O22 O 0.0985(7) 0.8744(6) 0.8795(4) 0.054(2) Uani 1 1 d . . .
H22 H 0.0883 0.8650 0.9143 0.081 Uiso 1 1 calc R . .
O5 O -0.1490(7) -0.0573(4) 0.7177(4) 0.052(2) Uani 1 1 d . . .
O24 O -0.6034(9) 0.7750(5) 1.1902(3) 0.054(2) Uani 1 1 d . . .
O3 O -0.5453(8) 0.6059(5) 0.7788(6) 0.088(4) Uani 1 1 d . . .
O23 O -0.4724(14) 0.7012(5) 1.1248(4) 0.091(4) Uani 1 1 d . . .
O7 O 0.5451(7) -0.0491(5) 0.6833(4) 0.053(2) Uani 1 1 d . . .
O11 O 0.0999(9) 0.0784(5) 0.9570(3) 0.0517(19) Uani 1 1 d . . .
C41 C -0.4930(10) 0.7265(6) 0.6465(4) 0.032(2) Uani 1 1 d . . .
O10 O -0.1064(9) 0.4370(5) 0.5452(3) 0.054(2) Uani 1 1 d . . .
O4 O -0.6001(7) 0.4985(4) 0.7600(4) 0.060(2) Uani 1 1 d . . .
H4 H -0.6840 0.5232 0.7577 0.089 Uiso 1 1 calc R . .
O18 O -0.5998(9) 0.2872(4) 0.6957(3) 0.0474(18) Uani 1 1 d . . .
C38 C -0.6370(9) 0.5967(5) 0.5699(4) 0.0270(18) Uani 1 1 d . . .
O17 O -0.4552(12) 0.2066(5) 0.6352(4) 0.074(3) Uani 1 1 d . . .
O12 O -0.0368(14) 0.2116(6) 0.9657(4) 0.092(4) Uani 1 1 d . . .
C44 C -0.5442(9) 0.4598(6) 0.5587(4) 0.0281(19) Uani 1 1 d . . .
O9 O 0.0336(12) 0.3038(5) 0.5379(4) 0.076(3) Uani 1 1 d . . .
C53 C -0.3657(10) 0.9129(6) 0.9230(4) 0.031(2) Uani 1 1 d . . .
C40 C -0.5950(9) 0.6873(6) 0.6211(4) 0.030(2) Uani 1 1 d . . .
C58 C -0.5128(10) 0.8130(6) 0.8258(4) 0.035(2) Uani 1 1 d . . .
C54 C -0.2146(9) 0.8981(6) 0.9143(4) 0.035(2) Uani 1 1 d . . .
H54 H -0.1496 0.9168 0.9329 0.042 Uiso 1 1 calc R . .
C30 C 0.2450(9) -0.0338(6) 0.7128(4) 0.033(2) Uani 1 1 d . . .
H30 H 0.2832 -0.0778 0.7012 0.039 Uiso 1 1 calc R . .
C39 C -0.5417(9) 0.6328(6) 0.5938(4) 0.031(2) Uani 1 1 d . . .
H39 H -0.4392 0.6193 0.5909 0.037 Uiso 1 1 calc R . .
C15 C 0.0228(9) 0.2501(5) 0.6970(4) 0.031(2) Uani 1 1 d . . .
C37 C -0.7896(10) 0.6142(6) 0.5763(4) 0.030(2) Uani 1 1 d . . .
H37 H -0.8548 0.5887 0.5626 0.036 Uiso 1 1 calc R . .
C57 C -0.4087(9) 0.8417(6) 0.8580(4) 0.029(2) Uani 1 1 d . . .
C27 C 0.1342(9) 0.1042(5) 0.7408(4) 0.0263(18) Uani 1 1 d . . .
C62 C -0.4745(9) 0.9130(6) 1.0204(4) 0.032(2) Uani 1 1 d . . .
C43 C -0.5703(9) 0.5464(6) 0.5344(4) 0.029(2) Uani 1 1 d . . .
C35 C -0.7479(9) 0.7076(6) 0.6251(4) 0.0276(19) Uani 1 1 d . . .
H35 H -0.7854 0.7462 0.6421 0.033 Uiso 1 1 calc R . .
C10 C -0.0475(9) 0.3253(6) 0.7013(4) 0.032(2) Uani 1 1 d . . .
C31 C 0.0908(9) -0.0183(5) 0.7216(4) 0.0276(19) Uani 1 1 d . . .
C52 C -0.4616(9) 0.8839(6) 0.8950(4) 0.032(2) Uani 1 1 d . . .
H52 H -0.5641 0.8931 0.9015 0.038 Uiso 1 1 calc R . .
C61 C -0.4562(10) 1.0440(6) 0.9417(4) 0.033(2) Uani 1 1 d . . .
C49 C -0.4724(9) 0.4151(5) 0.5238(4) 0.0270(19) Uani 1 1 d . . .
C34 C -0.0112(9) -0.0749(5) 0.7139(4) 0.029(2) Uani 1 1 d . . .
C60 C -0.4315(9) 0.9584(6) 0.9633(4) 0.032(2) Uani 1 1 d . . .
C16 C 0.0681(9) 0.1840(5) 0.7475(4) 0.0291(19) Uani 1 1 d . . .
C1 C -0.2453(10) 0.5689(5) 0.7664(4) 0.034(2) Uani 1 1 d . . .
H1 H -0.2822 0.6195 0.7693 0.041 Uiso 1 1 calc R . .
C17 C 0.0414(9) 0.1937(5) 0.8015(4) 0.030(2) Uani 1 1 d . . .
C56 C -0.2558(10) 0.8277(6) 0.8497(4) 0.037(2) Uani 1 1 d . . .
H56 H -0.2181 0.7995 0.8250 0.044 Uiso 1 1 calc R . .
C32 C 0.0377(9) 0.0521(5) 0.7340(4) 0.0282(19) Uani 1 1 d . . .
H32 H -0.0648 0.0649 0.7379 0.034 Uiso 1 1 calc R . .
C6 C -0.0938(9) 0.5497(5) 0.7620(4) 0.0287(19) Uani 1 1 d . . .
C28 C 0.2853(9) 0.0856(5) 0.7353(4) 0.030(2) Uani 1 1 d . . .
H28 H 0.3503 0.1193 0.7407 0.036 Uiso 1 1 calc R . .
C22 C -0.0279(10) 0.2687(6) 0.8061(4) 0.036(2) Uani 1 1 d . . .
C74 C -0.1385(9) 0.4154(5) 0.7606(4) 0.030(2) Uani 1 1 d . . .
C9 C -0.0719(9) 0.3343(5) 0.7561(4) 0.031(2) Uani 1 1 d . . .
C5 C -0.0404(9) 0.4719(5) 0.7597(4) 0.0291(19) Uani 1 1 d . . .
H5 H 0.0621 0.4576 0.7575 0.035 Uiso 1 1 calc R . .
C36 C -0.8455(9) 0.6707(5) 0.6038(4) 0.029(2) Uani 1 1 d . . .
C12 C -0.0676(12) 0.3801(6) 0.5974(5) 0.042(2) Uani 1 1 d . . .
C45 C -0.5895(10) 0.4167(6) 0.6175(4) 0.032(2) Uani 1 1 d . . .
H45 H -0.6388 0.4457 0.6401 0.039 Uiso 1 1 calc R . .
C13 C 0.0056(14) 0.3055(6) 0.5931(5) 0.049(3) Uani 1 1 d . . .
C65 C -0.5651(12) 0.8262(7) 1.1350(5) 0.044(3) Uani 1 1 d . . .
C46 C -0.5612(11) 0.3344(6) 0.6402(4) 0.038(2) Uani 1 1 d . . .
C14 C 0.0512(11) 0.2427(6) 0.6416(4) 0.040(2) Uani 1 1 d . . .
H14 H 0.1014 0.1947 0.6381 0.048 Uiso 1 1 calc R . .
C48 C -0.4420(11) 0.3268(6) 0.5503(4) 0.037(2) Uani 1 1 d . . .
H48 H -0.3934 0.2962 0.5287 0.044 Uiso 1 1 calc R . .
C66 C -0.5889(10) 0.9090(6) 1.1153(4) 0.032(2) Uani 1 1 d . . .
H66 H -0.6359 0.9356 1.1398 0.039 Uiso 1 1 calc R . .
C50 C -0.354(3) 0.1627(9) 0.6070(7) 0.125(9) Uani 1 1 d . . .
H50A H -0.3991 0.1597 0.5742 0.188 Uiso 1 1 calc R . .
H50B H -0.3285 0.1083 0.6331 0.188 Uiso 1 1 calc R . .
H50C H -0.2649 0.1903 0.5943 0.188 Uiso 1 1 calc R . .
C18 C 0.0859(10) 0.1291(6) 0.8537(4) 0.036(2) Uani 1 1 d . . .
H18 H 0.1332 0.0801 0.8510 0.043 Uiso 1 1 calc R . .
C3 C -0.2888(10) 0.4355(6) 0.7642(5) 0.036(2) Uani 1 1 d . . .
H3 H -0.3544 0.3980 0.7650 0.043 Uiso 1 1 calc R . .
C63 C -0.4502(12) 0.8259(6) 1.0445(5) 0.044(3) Uani 1 1 d . . .
H63 H -0.4034 0.7970 1.0214 0.053 Uiso 1 1 calc R . .
C33 C 0.5038(9) -0.0083(5) 0.7139(4) 0.031(2) Uani 1 1 d . . .
C51 C -0.6700(12) 0.3284(7) 0.7326(5) 0.046(3) Uani 1 1 d . . .
H51A H -0.7643 0.3559 0.7179 0.069 Uiso 1 1 calc R . .
H51B H -0.6074 0.3679 0.7345 0.069 Uiso 1 1 calc R . .
H51C H -0.6858 0.2895 0.7705 0.069 Uiso 1 1 calc R . .
C29 C 0.3416(9) 0.0168(5) 0.7216(4) 0.030(2) Uani 1 1 d . . .
C20 C -0.0100(15) 0.2102(8) 0.9112(5) 0.057(3) Uani 1 1 d . . .
C19 C 0.0622(12) 0.1364(7) 0.9059(5) 0.046(3) Uani 1 1 d . . .
C2 C -0.3449(10) 0.5137(6) 0.7667(5) 0.037(2) Uani 1 1 d . . .
C24 C 0.1646(12) 0.0015(6) 0.9552(5) 0.045(2) Uani 1 1 d . . .
H24A H 0.1012 -0.0191 0.9354 0.067 Uiso 1 1 calc R . .
H24B H 0.1759 -0.0362 0.9937 0.067 Uiso 1 1 calc R . .
H24C H 0.2607 0.0076 0.9351 0.067 Uiso 1 1 calc R . .
C64 C -0.4925(14) 0.7841(7) 1.0991(5) 0.053(3) Uani 1 1 d . . .
C11 C -0.0914(10) 0.3893(6) 0.6491(4) 0.037(2) Uani 1 1 d . . .
H11 H -0.1378 0.4388 0.6512 0.045 Uiso 1 1 calc R . .
C55 C -0.1572(9) 0.8547(7) 0.8774(4) 0.036(2) Uani 1 1 d . . .
C59 C 0.0037(10) 0.8365(7) 0.8641(5) 0.045(3) Uani 1 1 d . . .
C25 C -0.1744(13) 0.5132(6) 0.5457(5) 0.051(3) Uani 1 1 d . . .
H25A H -0.1970 0.5476 0.5072 0.076 Uiso 1 1 calc R . .
H25B H -0.1078 0.5386 0.5608 0.076 Uiso 1 1 calc R . .
H25C H -0.2650 0.5056 0.5696 0.076 Uiso 1 1 calc R . .
C67 C -0.6726(12) 0.8143(7) 1.2289(5) 0.048(3) Uani 1 1 d . . .
H67A H -0.7630 0.8462 1.2133 0.072 Uiso 1 1 calc R . .
H67B H -0.6059 0.8495 1.2342 0.072 Uiso 1 1 calc R . .
H67C H -0.6955 0.7736 1.2654 0.072 Uiso 1 1 calc R . .
C21 C -0.0548(12) 0.2751(7) 0.8623(5) 0.046(3) Uani 1 1 d . . .
H21 H -0.1028 0.3233 0.8662 0.055 Uiso 1 1 calc R . .
C47 C -0.4839(12) 0.2885(6) 0.6064(5) 0.044(3) Uani 1 1 d . . .
C8 C -0.5054(10) 0.5427(6) 0.7693(5) 0.041(2) Uani 1 1 d . . .
C26 C 0.133(3) 0.2374(11) 0.5320(7) 0.132(10) Uani 1 1 d . . .
H26A H 0.1599 0.2474 0.4919 0.198 Uiso 1 1 calc R . .
H26B H 0.0850 0.1878 0.5476 0.198 Uiso 1 1 calc R . .
H26C H 0.2211 0.2322 0.5524 0.198 Uiso 1 1 calc R . .
C68 C -0.371(4) 0.6582(11) 1.0961(9) 0.194(16) Uani 1 1 d . . .
H68A H -0.4162 0.6568 1.0628 0.291 Uiso 1 1 calc R . .
H68B H -0.3476 0.6033 1.1216 0.291 Uiso 1 1 calc R . .
H68C H -0.2819 0.6854 1.0844 0.291 Uiso 1 1 calc R . .
O6 O 0.0452(7) -0.1366(4) 0.7026(3) 0.0388(16) Uani 1 1 d . . .
O2 O -0.0463(7) 0.6845(4) 0.7539(4) 0.0466(18) Uani 1 1 d . . .
O15 O -1.0989(7) 0.6425(4) 0.6119(3) 0.0439(18) Uani 1 1 d . . .
H15 H -1.1854 0.6599 0.6173 0.066 Uiso 1 1 calc R . .
O16 O -1.0497(7) 0.7614(5) 0.6178(4) 0.055(2) Uani 1 1 d . . .
O1 O 0.1464(7) 0.5911(4) 0.7621(4) 0.056(2) Uani 1 1 d . . .
O21 O 0.0429(8) 0.7903(7) 0.8386(5) 0.078(3) Uani 1 1 d . . .
C7 C 0.0104(10) 0.6122(6) 0.7586(4) 0.035(2) Uani 1 1 d . . .
C42 C -1.0076(9) 0.6968(6) 0.6119(4) 0.035(2) Uani 1 1 d . . .
C23 C -0.141(3) 0.2695(15) 0.9764(8) 0.183(15) Uani 1 1 d . . .
H23A H -0.2345 0.2674 0.9616 0.275 Uiso 1 1 calc R . .
H23B H -0.1077 0.3229 0.9578 0.275 Uiso 1 1 calc R . .
H23C H -0.1536 0.2586 1.0172 0.275 Uiso 1 1 calc R . .
O25 O -0.2509(18) 0.9319(9) 0.5805(6) 0.151(5) Uani 1 1 d U . .
C73 C -0.150(3) 1.0848(19) 0.5058(15) 0.214(15) Uani 1 1 d U . .
H73A H -0.1277 1.0613 0.5457 0.320 Uiso 1 1 calc R . .
H73B H -0.2144 1.1349 0.4997 0.320 Uiso 1 1 calc R . .
H73C H -0.0595 1.0961 0.4825 0.320 Uiso 1 1 calc R . .
N1 N -0.2211(18) 1.0309(10) 0.4906(8) 0.168(6) Uani 1 1 d GU . .
C71 C -0.266(2) 0.9581(12) 0.5332(5) 0.157(6) Uani 1 1 d GU . .
C70 C -0.339(2) 0.9156(9) 0.5053(9) 0.180(7) Uani 1 1 d GU . .
H70A H -0.2866 0.8616 0.5112 0.216 Uiso 1 1 calc R . .
H70B H -0.4405 0.9090 0.5211 0.216 Uiso 1 1 calc R . .
C69 C -0.339(2) 0.9621(13) 0.4456(8) 0.190(7) Uani 1 1 d GU . .
H69A H -0.4405 0.9774 0.4333 0.229 Uiso 1 1 calc R . .
H69B H -0.2865 0.9300 0.4234 0.229 Uiso 1 1 calc R . .
C72 C -0.266(2) 1.0334(11) 0.4365(6) 0.185(7) Uani 1 1 d GU . .
H72A H -0.1797 1.0347 0.4101 0.222 Uiso 1 1 calc R . .
H72B H -0.3336 1.0821 0.4200 0.222 Uiso 1 1 calc 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 O16 2.756(7) 1_655 ?
Ba1 O25 2.762(13) . ?
Ba1 O7 2.771(7) 1_465 ?
Ba1 O5 2.813(6) 1_565 ?
Ba1 O13 2.819(6) . ?
Ba1 O2 2.862(7) . ?
Ba1 O19 2.872(7) . ?
Ba1 O6 2.975(6) 1_565 ?
Ba1 O14 2.986(6) . ?
Ba1 C34 3.277(8) 1_565 ?
Ba1 C41 3.286(9) . ?
Ba2 O3 2.713(7) . ?
Ba2 O21 2.717(7) 1_455 ?
Ba2 O14 2.820(7) . ?
Ba2 O6 2.843(7) 1_465 ?
Ba2 O20 2.865(7) . ?
Ba2 O1 2.868(7) 1_455 ?
Ba2 O19 3.006(6) . ?
Ba2 O2 3.011(7) 1_455 ?
Ba2 C58 3.310(9) . ?
Ba2 C7 3.322(9) 1_455 ?
O19 C58 1.249(11) . ?
O13 C41 1.257(11) . ?
O20 C58 1.245(11) . ?
O14 C41 1.243(10) . ?
O8 C33 1.302(11) . ?
O8 H8 0.8200 . ?
O22 C59 1.301(12) . ?
O22 H22 0.8200 . ?
O5 C34 1.249(10) . ?
O5 Ba1 2.813(6) 1_545 ?
O24 C65 1.391(13) . ?
O24 C67 1.424(12) . ?
O3 C8 1.214(12) . ?
O23 C64 1.362(14) . ?
O23 C68 1.408(19) . ?
O7 C33 1.217(11) . ?
O7 Ba1 2.771(7) 1_645 ?
O11 C19 1.359(13) . ?
O11 C24 1.413(12) . ?
C41 C40 1.506(12) . ?
O10 C12 1.374(13) . ?
O10 C25 1.401(12) . ?
O4 C8 1.306(11) . ?
O4 H4 0.8200 . ?
O18 C46 1.374(12) . ?
O18 C51 1.414(12) . ?
C38 C37 1.383(12) . ?
C38 C39 1.405(12) . ?
C38 C43 1.490(11) . ?
O17 C47 1.363(13) . ?
O17 C50 1.415(15) . ?
O12 C20 1.358(14) . ?
O12 C23 1.374(18) . ?
C44 C43 1.420(13) . ?
C44 C49 1.423(11) . ?
C44 C45 1.437(13) . ?
O9 C13 1.377(13) . ?
O9 C26 1.419(16) . ?
C53 C54 1.370(12) . ?
C53 C52 1.396(12) . ?
C53 C60 1.518(11) . ?
C40 C39 1.370(12) . ?
C40 C35 1.387(11) . ?
C58 C57 1.516(12) . ?
C54 C55 1.408(12) . ?
C54 H54 0.9300 . ?
C30 C29 1.397(12) . ?
C30 C31 1.399(12) . ?
C30 H30 0.9300 . ?
C39 H39 0.9300 . ?
C15 C14 1.421(13) . ?
C15 C10 1.423(12) . ?
C15 C16 1.428(13) . ?
C37 C36 1.407(12) . ?
C37 H37 0.9300 . ?
C57 C56 1.383(12) . ?
C57 C52 1.385(12) . ?
C27 C28 1.370(12) . ?
C27 C32 1.395(12) . ?
C27 C16 1.506(11) . ?
C62 C60 1.408(14) . ?
C62 C63 1.426(14) . ?
C62 C61 1.452(12) 2_477 ?
C43 C49 1.403(13) 2_466 ?
C35 C36 1.389(12) . ?
C35 H35 0.9300 . ?
C10 C9 1.414(13) . ?
C10 C11 1.436(14) . ?
C31 C32 1.389(11) . ?
C31 C34 1.502(11) . ?
C52 H52 0.9300 . ?
C61 C60 1.399(14) . ?
C61 C66 1.419(14) 2_477 ?
C61 C62 1.452(12) 2_477 ?
C49 C43 1.403(13) 2_466 ?
C49 C48 1.453(13) . ?
C34 O6 1.245(10) . ?
C34 Ba1 3.277(8) 1_545 ?
C16 C17 1.402(13) . ?
C1 C6 1.372(12) . ?
C1 C2 1.396(12) . ?
C1 H1 0.9300 . ?
C17 C22 1.420(12) . ?
C17 C18 1.441(14) . ?
C56 C55 1.387(12) . ?
C56 H56 0.9300 . ?
C32 H32 0.9300 . ?
C6 C5 1.406(12) . ?
C6 C7 1.505(12) . ?
C28 C29 1.386(12) . ?
C28 H28 0.9300 . ?
C22 C9 1.414(14) . ?
C22 C21 1.430(14) . ?
C74 C3 1.364(12) . ?
C74 C5 1.400(12) . ?
C74 C9 1.506(11) . ?
C5 H5 0.9300 . ?
C36 C42 1.496(11) . ?
C12 C11 1.341(14) . ?
C12 C13 1.421(14) . ?
C45 C46 1.350(14) . ?
C45 H45 0.9300 . ?
C13 C14 1.372(15) . ?
C65 C66 1.353(14) . ?
C65 C64 1.412(14) . ?
C46 C47 1.434(13) . ?
C14 H14 0.9300 . ?
C48 C47 1.358(15) . ?
C48 H48 0.9300 . ?
C66 C61 1.419(14) 2_477 ?
C66 H66 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C18 C19 1.341(14) . ?
C18 H18 0.9300 . ?
C3 C2 1.420(12) . ?
C3 H3 0.9300 . ?
C63 C64 1.343(16) . ?
C63 H63 0.9300 . ?
C33 C29 1.492(11) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C20 C21 1.393(16) . ?
C20 C19 1.414(15) . ?
C2 C8 1.479(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C11 H11 0.9300 . ?
C55 C59 1.482(12) . ?
C59 O21 1.190(12) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C21 H21 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
O6 Ba2 2.843(7) 1_645 ?
O6 Ba1 2.975(6) 1_545 ?
O2 C7 1.274(11) . ?
O2 Ba2 3.011(7) 1_655 ?
O15 C42 1.331(11) . ?
O15 H15 0.8200 . ?
O16 C42 1.201(11) . ?
O16 Ba1 2.756(7) 1_455 ?
O1 C7 1.240(11) . ?
O1 Ba2 2.868(7) 1_655 ?
O21 Ba2 2.717(7) 1_655 ?
C7 Ba2 3.322(9) 1_655 ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
O25 C71 1.116(17) . ?
C73 N1 1.37(3) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
N1 C71 1.4200 . ?
N1 C72 1.4200 . ?
C71 C70 1.4200 . ?
C70 C69 1.4200 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C69 C72 1.4200 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 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
O16 Ba1 O25 70.3(3) 1_655 . ?
O16 Ba1 O7 138.4(3) 1_655 1_465 ?
O25 Ba1 O7 68.0(3) . 1_465 ?
O16 Ba1 O5 112.0(2) 1_655 1_565 ?
O25 Ba1 O5 82.3(4) . 1_565 ?
O7 Ba1 O5 63.4(2) 1_465 1_565 ?
O16 Ba1 O13 63.66(19) 1_655 . ?
O25 Ba1 O13 86.7(4) . . ?
O7 Ba1 O13 112.3(2) 1_465 . ?
O5 Ba1 O13 169.0(3) 1_565 . ?
O16 Ba1 O2 68.7(2) 1_655 . ?
O25 Ba1 O2 135.7(3) . . ?
O7 Ba1 O2 150.2(2) 1_465 . ?
O5 Ba1 O2 98.0(2) 1_565 . ?
O13 Ba1 O2 89.8(2) . . ?
O16 Ba1 O19 150.3(2) 1_655 . ?
O25 Ba1 O19 134.5(3) . . ?
O7 Ba1 O19 68.6(2) 1_465 . ?
O5 Ba1 O19 90.4(2) 1_565 . ?
O13 Ba1 O19 97.5(2) . . ?
O2 Ba1 O19 89.7(2) . . ?
O16 Ba1 O6 72.90(19) 1_655 1_565 ?
O25 Ba1 O6 87.9(4) . 1_565 ?
O7 Ba1 O6 106.32(19) 1_465 1_565 ?
O5 Ba1 O6 44.31(17) 1_565 1_565 ?
O13 Ba1 O6 135.45(17) . 1_565 ?
O2 Ba1 O6 64.73(18) . 1_565 ?
O19 Ba1 O6 117.06(19) . 1_565 ?
O16 Ba1 O14 106.36(18) 1_655 . ?
O25 Ba1 O14 90.2(4) . . ?
O7 Ba1 O14 73.01(19) 1_465 . ?
O5 Ba1 O14 135.45(17) 1_565 . ?
O13 Ba1 O14 44.27(17) . . ?
O2 Ba1 O14 116.7(2) . . ?
O19 Ba1 O14 64.45(18) . . ?
O6 Ba1 O14 178.1(2) 1_565 . ?
O16 Ba1 C34 92.4(2) 1_655 1_565 ?
O25 Ba1 C34 84.3(5) . 1_565 ?
O7 Ba1 C34 84.6(2) 1_465 1_565 ?
O5 Ba1 C34 22.02(19) 1_565 1_565 ?
O13 Ba1 C34 156.1(2) . 1_565 ?
O2 Ba1 C34 81.5(2) . 1_565 ?
O19 Ba1 C34 104.7(2) . 1_565 ?
O6 Ba1 C34 22.30(19) 1_565 1_565 ?
O14 Ba1 C34 157.38(19) . 1_565 ?
O16 Ba1 C41 84.7(2) 1_655 . ?
O25 Ba1 C41 87.4(5) . . ?
O7 Ba1 C41 92.3(2) 1_465 . ?
O5 Ba1 C41 155.7(2) 1_565 . ?
O13 Ba1 C41 22.11(19) . . ?
O2 Ba1 C41 104.6(2) . . ?
O19 Ba1 C41 81.29(19) . . ?
O6 Ba1 C41 157.39(19) 1_565 . ?
O14 Ba1 C41 22.20(19) . . ?
C34 Ba1 C41 171.6(2) 1_565 . ?
O3 Ba2 O21 138.6(4) . 1_455 ?
O3 Ba2 O14 69.9(3) . . ?
O21 Ba2 O14 148.5(3) 1_455 . ?
O3 Ba2 O6 149.7(3) . 1_465 ?
O21 Ba2 O6 69.3(3) 1_455 1_465 ?
O14 Ba2 O6 87.6(2) . 1_465 ?
O3 Ba2 O20 105.1(3) . . ?
O21 Ba2 O20 62.2(2) 1_455 . ?
O14 Ba2 O20 103.0(2) . . ?
O6 Ba2 O20 99.4(2) 1_465 . ?
O3 Ba2 O1 62.8(2) . 1_455 ?
O21 Ba2 O1 106.6(2) 1_455 1_455 ?
O14 Ba2 O1 99.1(2) . 1_455 ?
O6 Ba2 O1 102.98(19) 1_465 1_455 ?
O20 Ba2 O1 149.0(3) . 1_455 ?
O3 Ba2 O19 72.4(2) . . ?
O21 Ba2 O19 106.1(2) 1_455 . ?
O14 Ba2 O19 64.80(18) . . ?
O6 Ba2 O19 116.9(2) 1_465 . ?
O20 Ba2 O19 43.88(18) . . ?
O1 Ba2 O19 135.17(19) 1_455 . ?
O3 Ba2 O2 106.8(2) . 1_455 ?
O21 Ba2 O2 73.6(2) 1_455 1_455 ?
O14 Ba2 O2 116.2(2) . 1_455 ?
O6 Ba2 O2 64.47(17) 1_465 1_455 ?
O20 Ba2 O2 135.8(2) . 1_455 ?
O1 Ba2 O2 44.01(17) 1_455 1_455 ?
O19 Ba2 O2 178.5(2) . 1_455 ?
O3 Ba2 C58 88.3(2) . . ?
O21 Ba2 C58 84.0(2) 1_455 . ?
O14 Ba2 C58 84.3(2) . . ?
O6 Ba2 C58 110.0(2) 1_465 . ?
O20 Ba2 C58 21.8(2) . . ?
O1 Ba2 C58 146.9(2) 1_455 . ?
O19 Ba2 C58 22.14(19) . . ?
O2 Ba2 C58 157.5(2) 1_455 . ?
O3 Ba2 C7 84.3(2) . 1_455 ?
O21 Ba2 C7 89.7(2) 1_455 1_455 ?
O14 Ba2 C7 109.7(2) . 1_455 ?
O6 Ba2 C7 84.6(2) 1_465 1_455 ?
O20 Ba2 C7 147.2(2) . 1_455 ?
O1 Ba2 C7 21.5(2) 1_455 1_455 ?
O19 Ba2 C7 156.6(2) . 1_455 ?
O2 Ba2 C7 22.53(19) 1_455 1_455 ?
C58 Ba2 C7 160.6(3) . 1_455 ?
C58 O19 Ba1 141.4(6) . . ?
C58 O19 Ba2 92.8(5) . . ?
Ba1 O19 Ba2 114.3(2) . . ?
C41 O13 Ba1 100.4(5) . . ?
C58 O20 Ba2 99.7(6) . . ?
C41 O14 Ba2 127.8(6) . . ?
C41 O14 Ba1 92.6(5) . . ?
Ba2 O14 Ba1 116.4(2) . . ?
C33 O8 H8 109.5 . . ?
C59 O22 H22 109.5 . . ?
C34 O5 Ba1 100.4(5) . 1_545 ?
C65 O24 C67 116.2(9) . . ?
C8 O3 Ba2 149.7(7) . . ?
C64 O23 C68 116.4(12) . . ?
C33 O7 Ba1 136.2(7) . 1_645 ?
C19 O11 C24 116.8(8) . . ?
O14 C41 O13 122.6(8) . . ?
O14 C41 C40 118.8(8) . . ?
O13 C41 C40 118.6(8) . . ?
O14 C41 Ba1 65.2(5) . . ?
O13 C41 Ba1 57.5(4) . . ?
C40 C41 Ba1 174.4(6) . . ?
C12 O10 C25 116.8(9) . . ?
C8 O4 H4 109.5 . . ?
C46 O18 C51 117.3(8) . . ?
C37 C38 C39 118.9(8) . . ?
C37 C38 C43 122.0(7) . . ?
C39 C38 C43 118.9(7) . . ?
C47 O17 C50 116.2(9) . . ?
C20 O12 C23 120.0(11) . . ?
C43 C44 C49 119.0(8) . . ?
C43 C44 C45 121.4(7) . . ?
C49 C44 C45 119.6(8) . . ?
C13 O9 C26 116.2(9) . . ?
C54 C53 C52 119.0(8) . . ?
C54 C53 C60 121.8(8) . . ?
C52 C53 C60 119.2(8) . . ?
C39 C40 C35 118.7(8) . . ?
C39 C40 C41 122.2(8) . . ?
C35 C40 C41 119.1(8) . . ?
O20 C58 O19 123.5(8) . . ?
O20 C58 C57 118.2(8) . . ?
O19 C58 C57 118.2(8) . . ?
O20 C58 Ba2 58.6(5) . . ?
O19 C58 Ba2 65.1(5) . . ?
C57 C58 Ba2 173.5(7) . . ?
C53 C54 C55 120.4(8) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C29 C30 C31 119.9(8) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C40 C39 C38 122.1(8) . . ?
C40 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C14 C15 C10 118.9(8) . . ?
C14 C15 C16 120.7(8) . . ?
C10 C15 C16 120.4(8) . . ?
C38 C37 C36 119.4(8) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C56 C57 C52 117.9(8) . . ?
C56 C57 C58 120.0(8) . . ?
C52 C57 C58 122.1(8) . . ?
C28 C27 C32 119.4(8) . . ?
C28 C27 C16 121.9(7) . . ?
C32 C27 C16 118.4(7) . . ?
C60 C62 C63 123.7(8) . . ?
C60 C62 C61 119.3(9) . 2_477 ?
C63 C62 C61 117.0(9) . 2_477 ?
C49 C43 C44 118.8(7) 2_466 . ?
C49 C43 C38 119.9(8) 2_466 . ?
C44 C43 C38 121.2(8) . . ?
C40 C35 C36 120.6(8) . . ?
C40 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C9 C10 C15 119.5(9) . . ?
C9 C10 C11 122.7(8) . . ?
C15 C10 C11 117.9(8) . . ?
C32 C31 C30 118.1(8) . . ?
C32 C31 C34 122.5(7) . . ?
C30 C31 C34 119.2(7) . . ?
C57 C52 C53 122.1(8) . . ?
C57 C52 H52 119.0 . . ?
C53 C52 H52 119.0 . . ?
C60 C61 C66 122.6(8) . 2_477 ?
C60 C61 C62 119.0(9) . 2_477 ?
C66 C61 C62 118.3(9) 2_477 2_477 ?
C43 C49 C44 122.1(8) 2_466 . ?
C43 C49 C48 120.0(8) 2_466 . ?
C44 C49 C48 117.8(8) . . ?
O6 C34 O5 122.7(7) . . ?
O6 C34 C31 118.6(7) . . ?
O5 C34 C31 118.7(7) . . ?
O6 C34 Ba1 65.1(4) . 1_545 ?
O5 C34 Ba1 57.6(4) . 1_545 ?
C31 C34 Ba1 174.8(6) . 1_545 ?
C61 C60 C62 121.7(8) . . ?
C61 C60 C53 119.2(8) . . ?
C62 C60 C53 119.0(9) . . ?
C17 C16 C15 119.4(8) . . ?
C17 C16 C27 122.4(8) . . ?
C15 C16 C27 118.1(8) . . ?
C6 C1 C2 121.1(8) . . ?
C6 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C16 C17 C22 120.6(9) . . ?
C16 C17 C18 121.5(8) . . ?
C22 C17 C18 117.9(9) . . ?
C57 C56 C55 121.7(8) . . ?
C57 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
C31 C32 C27 121.7(8) . . ?
C31 C32 H32 119.1 . . ?
C27 C32 H32 119.1 . . ?
C1 C6 C5 118.5(8) . . ?
C1 C6 C7 119.8(8) . . ?
C5 C6 C7 121.7(8) . . ?
C27 C28 C29 120.3(8) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C9 C22 C17 120.0(9) . . ?
C9 C22 C21 121.5(9) . . ?
C17 C22 C21 118.4(9) . . ?
C3 C74 C5 119.8(8) . . ?
C3 C74 C9 122.4(8) . . ?
C5 C74 C9 117.8(7) . . ?
C10 C9 C22 120.2(8) . . ?
C10 C9 C74 119.6(8) . . ?
C22 C9 C74 120.1(9) . . ?
C74 C5 C6 121.2(7) . . ?
C74 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C35 C36 C37 120.1(7) . . ?
C35 C36 C42 115.2(7) . . ?
C37 C36 C42 124.6(8) . . ?
C11 C12 O10 126.6(9) . . ?
C11 C12 C13 119.9(10) . . ?
O10 C12 C13 113.5(9) . . ?
C46 C45 C44 120.6(8) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C14 C13 O9 124.0(9) . . ?
C14 C13 C12 120.3(10) . . ?
O9 C13 C12 115.6(9) . . ?
C66 C65 O24 125.8(9) . . ?
C66 C65 C64 120.5(10) . . ?
O24 C65 C64 113.7(10) . . ?
C45 C46 O18 125.4(8) . . ?
C45 C46 C47 120.7(9) . . ?
O18 C46 C47 113.9(9) . . ?
C13 C14 C15 120.8(8) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C47 C48 C49 120.8(8) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C65 C66 C61 121.5(8) . 2_477 ?
C65 C66 H66 119.2 . . ?
C61 C66 H66 119.2 2_477 . ?
O17 C50 H50A 109.5 . . ?
O17 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O17 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C19 C18 C17 123.0(9) . . ?
C19 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C74 C3 C2 119.8(8) . . ?
C74 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C64 C63 C62 122.5(9) . . ?
C64 C63 H63 118.7 . . ?
C62 C63 H63 118.7 . . ?
O7 C33 O8 123.4(8) . . ?
O7 C33 C29 120.1(8) . . ?
O8 C33 C29 116.5(7) . . ?
O18 C51 H51A 109.5 . . ?
O18 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O18 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C28 C29 C30 120.3(8) . . ?
C28 C29 C33 124.5(8) . . ?
C30 C29 C33 115.2(8) . . ?
O12 C20 C21 123.6(10) . . ?
O12 C20 C19 116.2(10) . . ?
C21 C20 C19 120.2(10) . . ?
C18 C19 O11 126.5(10) . . ?
C18 C19 C20 119.6(10) . . ?
O11 C19 C20 113.9(10) . . ?
C1 C2 C3 119.6(8) . . ?
C1 C2 C8 116.1(8) . . ?
C3 C2 C8 124.4(8) . . ?
O11 C24 H24A 109.5 . . ?
O11 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O11 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C63 C64 O23 125.5(9) . . ?
C63 C64 C65 120.1(10) . . ?
O23 C64 C65 114.4(10) . . ?
C12 C11 C10 122.1(9) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C56 C55 C54 119.0(8) . . ?
C56 C55 C59 116.0(8) . . ?
C54 C55 C59 124.9(8) . . ?
O21 C59 O22 121.8(9) . . ?
O21 C59 C55 120.3(9) . . ?
O22 C59 C55 117.8(8) . . ?
O10 C25 H25A 109.5 . . ?
O10 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O10 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O24 C67 H67A 109.5 . . ?
O24 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O24 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C20 C21 C22 120.9(9) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C48 C47 O17 124.5(8) . . ?
C48 C47 C46 120.5(9) . . ?
O17 C47 C46 115.0(9) . . ?
O3 C8 O4 122.1(9) . . ?
O3 C8 C2 120.5(9) . . ?
O4 C8 C2 117.4(8) . . ?
O9 C26 H26A 109.5 . . ?
O9 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O9 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O23 C68 H68A 109.5 . . ?
O23 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O23 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C34 O6 Ba2 126.7(6) . 1_645 ?
C34 O6 Ba1 92.6(5) . 1_545 ?
Ba2 O6 Ba1 116.2(2) 1_645 1_545 ?
C7 O2 Ba1 142.9(6) . . ?
C7 O2 Ba2 92.6(5) . 1_655 ?
Ba1 O2 Ba2 114.5(2) . 1_655 ?
C42 O15 H15 109.5 . . ?
C42 O16 Ba1 136.5(7) . 1_455 ?
C7 O1 Ba2 100.3(6) . 1_655 ?
C59 O21 Ba2 150.0(8) . 1_655 ?
O1 C7 O2 122.7(9) . . ?
O1 C7 C6 119.2(8) . . ?
O2 C7 C6 118.0(8) . . ?
O1 C7 Ba2 58.1(5) . 1_655 ?
O2 C7 Ba2 64.9(5) . 1_655 ?
C6 C7 Ba2 172.2(7) . 1_655 ?
O16 C42 O15 123.7(8) . . ?
O16 C42 C36 121.9(8) . . ?
O15 C42 C36 114.4(8) . . ?
O12 C23 H23A 109.5 . . ?
O12 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O12 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C71 O25 Ba1 157.5(19) . . ?
N1 C73 H73A 109.5 . . ?
N1 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N1 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C73 N1 C71 121(2) . . ?
C73 N1 C72 131(2) . . ?
C71 N1 C72 108.0 . . ?
O25 C71 N1 131(2) . . ?
O25 C71 C70 121(2) . . ?
N1 C71 C70 108.0 . . ?
C69 C70 C71 108.0 . . ?
C69 C70 H70A 110.1 . . ?
C71 C70 H70A 110.1 . . ?
C69 C70 H70B 110.1 . . ?
C71 C70 H70B 110.1 . . ?
H70A C70 H70B 108.4 . . ?
C70 C69 C72 108.0 . . ?
C70 C69 H69A 110.1 . . ?
C72 C69 H69A 110.1 . . ?
C70 C69 H69B 110.1 . . ?
C72 C69 H69B 110.1 . . ?
H69A C69 H69B 108.4 . . ?
N1 C72 C69 108.0 . . ?
N1 C72 H72A 110.1 . . ?
C69 C72 H72A 110.1 . . ?
N1 C72 H72B 110.1 . . ?
C69 C72 H72B 110.1 . . ?
H72A C72 H72B 108.4 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         7.988
_refine_diff_density_min         -1.727
_refine_diff_density_rms         0.174
# 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 -0.051 0.500 0.000 442 120 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p
_database_code_depnum_ccdc_archive 'CCDC 981822'
_audit_update_record             
;
2014-01-16 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H26 Ba N0 O13'
_chemical_formula_weight         779.89

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           monoclinic
_symmetry_space_group_name_H-M   C2/c

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'

_cell_length_a                   32.24(5)
_cell_length_b                   12.209(19)
_cell_length_c                   8.885(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.56(3)
_cell_angle_gamma                90.00
_cell_volume                     3467(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7940
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7731
_diffrn_reflns_av_R_equivalents  0.1060
_diffrn_reflns_av_sigmaI/netI    0.1400
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2978
_reflns_number_gt                1630
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.1862P)²+0.0000P] 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         2978
_refine_ls_number_parameters     224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0849
_refine_ls_wR_factor_ref         0.2995
_refine_ls_wR_factor_gt          0.2241
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_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 0.0000 0.42367(10) -0.2500 0.0452(5) Uani 1 2 d S . .
O5 O 0.1650(4) -0.0939(11) 0.467(2) 0.120(6) Uani 1 1 d . . .
O2 O 0.1243(3) 0.3541(10) -0.0954(9) 0.071(3) Uani 1 1 d . . .
H2 H 0.1123 0.3624 -0.1819 0.107 Uiso 1 1 calc R . .
O1 O 0.0620(3) 0.3401(13) -0.0492(10) 0.096(5) Uani 1 1 d . . .
O6 O 0.2358(4) -0.1510(11) 0.6012(16) 0.097(4) Uani 1 1 d . . .
O3 O 0.0289(3) 0.4108(9) 0.4563(9) 0.068(3) Uani 1 1 d . . .
O4 O 0.0773(3) 0.3779(11) 0.6471(10) 0.075(3) Uani 1 1 d . . .
C16 C 0.1271(9) -0.068(2) 0.377(5) 0.22(2) Uani 1 1 d . . .
H16A H 0.1325 -0.0211 0.2958 0.330 Uiso 1 1 calc R . .
H16B H 0.1089 -0.0322 0.4385 0.330 Uiso 1 1 calc R . .
H16C H 0.1141 -0.1346 0.3363 0.330 Uiso 1 1 calc R . .
C15 C 0.1860(5) 0.0918(15) 0.450(2) 0.077(6) Uani 1 1 d . . .
H15 H 0.1597 0.1110 0.4010 0.092 Uiso 1 1 calc R . .
C3 C 0.1555(4) 0.3192(12) 0.2124(12) 0.048(3) Uani 1 1 d . . .
H3 H 0.1747 0.3076 0.1445 0.058 Uiso 1 1 calc R . .
C4 C 0.1681(4) 0.3153(12) 0.3658(13) 0.049(3) Uani 1 1 d . . .
C6 C 0.0982(4) 0.3599(11) 0.4068(11) 0.042(3) Uani 1 1 d . . .
C5 C 0.1377(4) 0.3384(12) 0.4627(12) 0.047(3) Uani 1 1 d . . .
H5 H 0.1454 0.3385 0.5673 0.057 Uiso 1 1 calc R . .
C11 C 0.2578(4) 0.1405(12) 0.5433(13) 0.047(3) Uani 1 1 d . . .
C9 C 0.2101(4) 0.2820(13) 0.4330(12) 0.049(4) Uani 1 1 d . . .
C8 C 0.0978(5) 0.3444(13) -0.0052(13) 0.062(4) Uani 1 1 d . . .
C2 C 0.1134(4) 0.3408(11) 0.1585(11) 0.046(3) Uani 1 1 d . . .
C1 C 0.0851(4) 0.3582(11) 0.2541(12) 0.048(3) Uani 1 1 d . . .
H1 H 0.0570 0.3689 0.2170 0.058 Uiso 1 1 calc R . .
C10 C 0.2173(4) 0.1725(13) 0.4735(13) 0.050(4) Uani 1 1 d . . .
C12 C 0.2641(5) 0.0309(15) 0.5871(15) 0.057(4) Uani 1 1 d . . .
H12 H 0.2901 0.0098 0.6365 0.068 Uiso 1 1 calc R . .
C14 C 0.1928(6) -0.0107(17) 0.495(2) 0.087(6) Uani 1 1 d . . .
C13 C 0.2340(6) -0.0442(14) 0.560(2) 0.076(5) Uani 1 1 d . . .
C17 C 0.2764(5) -0.1881(17) 0.666(2) 0.084(5) Uani 1 1 d . . .
H17A H 0.2973 -0.1562 0.6120 0.125 Uiso 1 1 calc R . .
H17B H 0.2777 -0.2665 0.6593 0.125 Uiso 1 1 calc R . .
H17C H 0.2815 -0.1664 0.7709 0.125 Uiso 1 1 calc R . .
C7 C 0.0663(4) 0.3847(12) 0.5105(12) 0.044(3) Uani 1 1 d . . .
O1W O -0.0114(9) 0.199(3) -0.198(4) 0.129(12) Uani 0.50 1 d P . .
H1WA H 0.0065 0.1651 -0.1358 0.155 Uiso 0.50 1 d PR . .
H1WB H -0.0324 0.1654 -0.2431 0.155 Uiso 0.50 1 d PR . .


_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 2.699(10) 2_554 ?
Ba1 O1 2.699(10) . ?
Ba1 O3 2.804(10) 6_565 ?
Ba1 O3 2.804(10) 5_565 ?
Ba1 O1W 2.81(3) . ?
Ba1 O1W 2.81(3) 2_554 ?
Ba1 O4 2.822(11) 2 ?
Ba1 O4 2.822(11) 1_554 ?
Ba1 O3 2.888(10) 2 ?
Ba1 O3 2.888(10) 1_554 ?
Ba1 C7 3.243(12) 2 ?
Ba1 C7 3.243(12) 1_554 ?
O5 C14 1.35(2) . ?
O5 C16 1.40(3) . ?
O2 C8 1.253(18) . ?
O2 H2 0.8200 . ?
O1 C8 1.168(18) . ?
O6 C13 1.35(2) . ?
O6 C17 1.433(19) . ?
O3 C7 1.278(16) . ?
O3 Ba1 2.804(10) 5_565 ?
O3 Ba1 2.888(10) 1_556 ?
O4 C7 1.222(14) . ?
O4 Ba1 2.822(11) 1_556 ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 C14 1.32(2) . ?
C15 C10 1.41(2) . ?
C15 H15 0.9300 . ?
C3 C4 1.371(15) . ?
C3 C2 1.402(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.417(18) . ?
C4 C9 1.464(17) . ?
C6 C5 1.330(17) . ?
C6 C1 1.367(14) . ?
C6 C7 1.499(17) . ?
C5 H5 0.9300 . ?
C11 C9 1.40(2) 7_556 ?
C11 C12 1.40(2) . ?
C11 C10 1.424(17) . ?
C9 C10 1.40(2) . ?
C9 C11 1.40(2) 7_556 ?
C8 C2 1.476(14) . ?
C2 C1 1.343(18) . ?
C1 H1 0.9300 . ?
C12 C13 1.33(2) . ?
C12 H12 0.9300 . ?
C14 C13 1.44(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C7 Ba1 3.243(12) 1_556 ?
O1W O1W 1.26(5) 2_554 ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8497 . ?

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 O1 135.6(7) 2_554 . ?
O1 Ba1 O3 149.1(4) 2_554 6_565 ?
O1 Ba1 O3 71.7(4) . 6_565 ?
O1 Ba1 O3 71.7(4) 2_554 5_565 ?
O1 Ba1 O3 149.1(4) . 5_565 ?
O3 Ba1 O3 87.8(5) 6_565 5_565 ?
O1 Ba1 O1W 68.9(8) 2_554 . ?
O1 Ba1 O1W 67.9(8) . . ?
O3 Ba1 O1W 129.3(8) 6_565 . ?
O3 Ba1 O1W 140.5(8) 5_565 . ?
O1 Ba1 O1W 67.9(8) 2_554 2_554 ?
O1 Ba1 O1W 68.9(8) . 2_554 ?
O3 Ba1 O1W 140.5(8) 6_565 2_554 ?
O3 Ba1 O1W 129.3(8) 5_565 2_554 ?
O1W Ba1 O1W 25.9(11) . 2_554 ?
O1 Ba1 O4 62.0(3) 2_554 2 ?
O1 Ba1 O4 108.7(4) . 2 ?
O3 Ba1 O4 99.4(3) 6_565 2 ?
O3 Ba1 O4 97.0(3) 5_565 2 ?
O1W Ba1 O4 67.3(6) . 2 ?
O1W Ba1 O4 90.0(6) 2_554 2 ?
O1 Ba1 O4 108.7(4) 2_554 1_554 ?
O1 Ba1 O4 62.0(3) . 1_554 ?
O3 Ba1 O4 97.0(3) 6_565 1_554 ?
O3 Ba1 O4 99.4(3) 5_565 1_554 ?
O1W Ba1 O4 90.0(6) . 1_554 ?
O1W Ba1 O4 67.3(6) 2_554 1_554 ?
O4 Ba1 O4 157.2(6) 2 1_554 ?
O1 Ba1 O3 106.1(3) 2_554 2 ?
O1 Ba1 O3 71.4(3) . 2 ?
O3 Ba1 O3 64.4(4) 6_565 2 ?
O3 Ba1 O3 120.7(3) 5_565 2 ?
O1W Ba1 O3 74.5(7) . 2 ?
O1W Ba1 O3 99.3(6) 2_554 2 ?
O4 Ba1 O3 45.0(3) 2 2 ?
O4 Ba1 O3 133.3(3) 1_554 2 ?
O1 Ba1 O3 71.4(3) 2_554 1_554 ?
O1 Ba1 O3 106.1(3) . 1_554 ?
O3 Ba1 O3 120.7(3) 6_565 1_554 ?
O3 Ba1 O3 64.4(4) 5_565 1_554 ?
O1W Ba1 O3 99.3(6) . 1_554 ?
O1W Ba1 O3 74.5(7) 2_554 1_554 ?
O4 Ba1 O3 133.3(3) 2 1_554 ?
O4 Ba1 O3 45.0(3) 1_554 1_554 ?
O3 Ba1 O3 173.8(5) 2 1_554 ?
O1 Ba1 C7 83.3(3) 2_554 2 ?
O1 Ba1 C7 90.3(3) . 2 ?
O3 Ba1 C7 82.4(3) 6_565 2 ?
O3 Ba1 C7 110.1(3) 5_565 2 ?
O1W Ba1 C7 68.7(6) . 2 ?
O1W Ba1 C7 94.4(6) 2_554 2 ?
O4 Ba1 C7 21.8(3) 2 2 ?
O4 Ba1 C7 150.5(3) 1_554 2 ?
O3 Ba1 C7 23.1(3) 2 2 ?
O3 Ba1 C7 154.6(3) 1_554 2 ?
O1 Ba1 C7 90.3(3) 2_554 1_554 ?
O1 Ba1 C7 83.3(3) . 1_554 ?
O3 Ba1 C7 110.1(3) 6_565 1_554 ?
O3 Ba1 C7 82.4(3) 5_565 1_554 ?
O1W Ba1 C7 94.4(6) . 1_554 ?
O1W Ba1 C7 68.7(6) 2_554 1_554 ?
O4 Ba1 C7 150.5(3) 2 1_554 ?
O4 Ba1 C7 21.8(3) 1_554 1_554 ?
O3 Ba1 C7 154.6(3) 2 1_554 ?
O3 Ba1 C7 23.1(3) 1_554 1_554 ?
C7 Ba1 C7 163.1(5) 2 1_554 ?
C14 O5 C16 116.2(17) . . ?
C8 O2 H2 109.5 . . ?
C8 O1 Ba1 144.7(12) . . ?
C13 O6 C17 114.7(14) . . ?
C7 O3 Ba1 130.0(9) . 5_565 ?
C7 O3 Ba1 94.2(6) . 1_556 ?
Ba1 O3 Ba1 115.6(4) 5_565 1_556 ?
C7 O4 Ba1 98.9(8) . 1_556 ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 C10 122.1(15) . . ?
C14 C15 H15 118.9 . . ?
C10 C15 H15 118.9 . . ?
C4 C3 C2 119.6(12) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 117.3(11) . . ?
C3 C4 C9 123.6(12) . . ?
C5 C4 C9 119.0(10) . . ?
C5 C6 C1 121.6(12) . . ?
C5 C6 C7 120.6(10) . . ?
C1 C6 C7 117.8(11) . . ?
C6 C5 C4 121.1(10) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C9 C11 C12 121.8(12) 7_556 . ?
C9 C11 C10 119.9(13) 7_556 . ?
C12 C11 C10 118.3(14) . . ?
C10 C9 C11 121.0(12) . 7_556 ?
C10 C9 C4 119.0(13) . . ?
C11 C9 C4 120.0(13) 7_556 . ?
O1 C8 O2 121.2(11) . . ?
O1 C8 C2 121.5(15) . . ?
O2 C8 C2 117.3(13) . . ?
C1 C2 C3 121.4(10) . . ?
C1 C2 C8 116.4(12) . . ?
C3 C2 C8 122.2(12) . . ?
C2 C1 C6 118.9(12) . . ?
C2 C1 H1 120.6 . . ?
C6 C1 H1 120.6 . . ?
C9 C10 C15 122.8(13) . . ?
C9 C10 C11 119.1(13) . . ?
C15 C10 C11 118.1(14) . . ?
C13 C12 C11 122.1(14) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C15 C14 O5 125.1(17) . . ?
C15 C14 C13 119.9(16) . . ?
O5 C14 C13 114.4(18) . . ?
C12 C13 O6 127.5(16) . . ?
C12 C13 C14 119.3(16) . . ?
O6 C13 C14 112.8(16) . . ?
O6 C17 H17A 109.5 . . ?
O6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C7 O3 121.9(12) . . ?
O4 C7 C6 117.6(11) . . ?
O3 C7 C6 120.5(9) . . ?
O4 C7 Ba1 59.3(7) . 1_556 ?
O3 C7 Ba1 62.6(6) . 1_556 ?
C6 C7 Ba1 175.9(8) . 1_556 ?
O1W O1W Ba1 77.1(5) 2_554 . ?
O1W O1W H1WA 93.8 2_554 . ?
Ba1 O1W H1WA 119.5 . . ?
O1W O1W H1WB 98.8 2_554 . ?
Ba1 O1W H1WB 120.5 . . ?
H1WA O1W H1WB 120.0 . . ?

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 O1 C8 131(2) 2_554 . . . ?
O3 Ba1 O1 C8 -66(2) 6_565 . . . ?
O3 Ba1 O1 C8 -15(2) 5_565 . . . ?
O1W Ba1 O1 C8 145(2) . . . . ?
O1W Ba1 O1 C8 118(2) 2_554 . . . ?
O4 Ba1 O1 C8 -160(2) 2 . . . ?
O4 Ba1 O1 C8 43(2) 1_554 . . . ?
O3 Ba1 O1 C8 -134(2) 2 . . . ?
O3 Ba1 O1 C8 52(2) 1_554 . . . ?
C7 Ba1 O1 C8 -148(2) 2 . . . ?
C7 Ba1 O1 C8 48(2) 1_554 . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
C2 C3 C4 C9 173.3(14) . . . . ?
C1 C6 C5 C4 1(2) . . . . ?
C7 C6 C5 C4 -179.7(13) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C9 C4 C5 C6 -174.3(14) . . . . ?
C3 C4 C9 C10 -93.1(17) . . . . ?
C5 C4 C9 C10 82.8(16) . . . . ?
C3 C4 C9 C11 87.4(18) . . . 7_556 ?
C5 C4 C9 C11 -96.8(16) . . . 7_556 ?
Ba1 O1 C8 O2 -41(3) . . . . ?
Ba1 O1 C8 C2 137.6(14) . . . . ?
C4 C3 C2 C1 0(2) . . . . ?
C4 C3 C2 C8 -179.0(14) . . . . ?
O1 C8 C2 C1 -15(2) . . . . ?
O2 C8 C2 C1 163.7(14) . . . . ?
O1 C8 C2 C3 164.2(17) . . . . ?
O2 C8 C2 C3 -17(2) . . . . ?
C3 C2 C1 C6 3(2) . . . . ?
C8 C2 C1 C6 -177.6(14) . . . . ?
C5 C6 C1 C2 -4(2) . . . . ?
C7 C6 C1 C2 177.2(13) . . . . ?
C11 C9 C10 C15 -179.2(14) 7_556 . . . ?
C4 C9 C10 C15 1(2) . . . . ?
C11 C9 C10 C11 1(2) 7_556 . . . ?
C4 C9 C10 C11 -178.0(11) . . . . ?
C14 C15 C10 C9 -177.0(17) . . . . ?
C14 C15 C10 C11 2(3) . . . . ?
C9 C11 C10 C9 -1(2) 7_556 . . . ?
C12 C11 C10 C9 178.2(11) . . . . ?
C9 C11 C10 C15 179.2(14) 7_556 . . . ?
C12 C11 C10 C15 -1.1(19) . . . . ?
C9 C11 C12 C13 -177.7(15) 7_556 . . . ?
C10 C11 C12 C13 3(2) . . . . ?
C10 C15 C14 O5 -175(2) . . . . ?
C10 C15 C14 C13 -5(3) . . . . ?
C16 O5 C14 C15 3(4) . . . . ?
C16 O5 C14 C13 -168(3) . . . . ?
C11 C12 C13 O6 -177.6(16) . . . . ?
C11 C12 C13 C14 -5(3) . . . . ?
C17 O6 C13 C12 -7(3) . . . . ?
C17 O6 C13 C14 179.6(17) . . . . ?
C15 C14 C13 C12 6(3) . . . . ?
O5 C14 C13 C12 177.6(19) . . . . ?
C15 C14 C13 O6 179.6(19) . . . . ?
O5 C14 C13 O6 -9(3) . . . . ?
Ba1 O4 C7 O3 2.4(17) 1_556 . . . ?
Ba1 O4 C7 C6 -176.9(11) 1_556 . . . ?
Ba1 O3 C7 O4 126.5(14) 5_565 . . . ?
Ba1 O3 C7 O4 -2.4(17) 1_556 . . . ?
Ba1 O3 C7 C6 -54.2(18) 5_565 . . . ?
Ba1 O3 C7 C6 176.9(12) 1_556 . . . ?
Ba1 O3 C7 Ba1 128.9(10) 5_565 . . 1_556 ?
C5 C6 C7 O4 -4(2) . . . . ?
C1 C6 C7 O4 174.5(15) . . . . ?
C5 C6 C7 O3 176.4(14) . . . . ?
C1 C6 C7 O3 -5(2) . . . . ?
C5 C6 C7 Ba1 -45(13) . . . 1_556 ?
C1 C6 C7 Ba1 134(12) . . . 1_556 ?
O1 Ba1 O1W O1W 83(3) 2_554 . . 2_554 ?
O1 Ba1 O1W O1W -87(3) . . . 2_554 ?
O3 Ba1 O1W O1W -127(3) 6_565 . . 2_554 ?
O3 Ba1 O1W O1W 77(3) 5_565 . . 2_554 ?
O4 Ba1 O1W O1W 150(4) 2 . . 2_554 ?
O4 Ba1 O1W O1W -27(3) 1_554 . . 2_554 ?
O3 Ba1 O1W O1W -163(3) 2 . . 2_554 ?
O3 Ba1 O1W O1W 17(3) 1_554 . . 2_554 ?
C7 Ba1 O1W O1W 174(4) 2 . . 2_554 ?
C7 Ba1 O1W O1W -6(3) 1_554 . . 2_554 ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         2.132
_refine_diff_density_min         -3.457
_refine_diff_density_rms         0.347
# 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 0.000 0.000 -0.014 252 66 ' '
2 0.500 0.500 0.038 252 66 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p
_database_code_depnum_ccdc_archive 'CCDC 981823'
_audit_update_record             
;
2014-01-16 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H24 Ba O12'
_chemical_formula_weight         761.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.0456 8.4617 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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'

_cell_length_a                   32.2746(7)
_cell_length_b                   12.6358(6)
_cell_length_c                   8.9507(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.533(2)
_cell_angle_gamma                90.00
_cell_volume                     3609.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    9.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4646
_exptl_absorpt_correction_T_max  0.6602
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12228
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.76
_diffrn_reflns_theta_max         70.35
_reflns_number_total             3429
_reflns_number_gt                2763
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.1210P)²+6.2730P] 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         3429
_refine_ls_number_parameters     215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1801
_refine_ls_wR_factor_gt          0.1625
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_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 -0.5000 -0.06956(5) -0.2500 0.0712(3) Uani 1 2 d S . .
O1 O -0.44233(15) -0.1748(6) -0.0545(5) 0.115(2) Uani 1 1 d . . .
O4 O -0.42523(16) -0.1289(7) 0.6471(5) 0.115(2) Uani 1 1 d . . .
O3 O -0.46974(16) -0.0807(4) 0.4540(6) 0.0888(16) Uani 1 1 d . . .
O2 O -0.37777(16) -0.1633(6) -0.0988(5) 0.122(2) Uani 1 1 d . . .
H2 H -0.3889 -0.1415 -0.1815 0.183 Uiso 1 1 d R . .
O5 O -0.2377(2) 0.1393(7) 0.4043(11) 0.143(3) Uani 1 1 d . . .
O6 O -0.3342(4) -0.5835(7) 0.459(2) 0.209(7) Uani 1 1 d . . .
C7 C -0.4057(2) -0.1695(7) -0.0082(6) 0.085(2) Uani 1 1 d . . .
C2 C -0.40417(17) -0.1441(6) 0.4053(6) 0.0692(16) Uani 1 1 d . . .
C6 C -0.38919(18) -0.1693(6) 0.1549(6) 0.0769(18) Uani 1 1 d . . .
C1 C -0.41736(17) -0.1487(6) 0.2515(6) 0.0708(16) Uani 1 1 d . . .
H1 H -0.4454 -0.1378 0.2134 0.085 Uiso 1 1 calc R . .
C5 C -0.34730(19) -0.1895(7) 0.2109(7) 0.083(2) Uani 1 1 d . . .
H5 H -0.3282 -0.2028 0.1448 0.100 Uiso 1 1 calc R . .
C3 C -0.36262(18) -0.1651(6) 0.4614(6) 0.0782(19) Uani 1 1 d . . .
H3 H -0.3537 -0.1626 0.5651 0.094 Uiso 1 1 calc R . .
C4 C -0.33418(18) -0.1899(7) 0.3651(7) 0.0790(19) Uani 1 1 d . . .
C8 C -0.43526(19) -0.1163(7) 0.5097(6) 0.0754(17) Uani 1 1 d . . .
C9 C -0.29015(19) -0.2187(7) 0.4314(6) 0.081(2) Uani 1 1 d . . .
C10 C -0.25885(19) -0.1433(7) 0.4578(7) 0.082(2) Uani 1 1 d . . .
C14 C -0.2825(2) -0.3256(7) 0.4733(8) 0.085(2) Uani 1 1 d . . .
C12 C -0.2341(3) 0.0352(9) 0.4432(14) 0.114(3) Uani 1 1 d . . .
C15 C -0.3136(3) -0.4051(9) 0.4452(13) 0.112(3) Uani 1 1 d . . .
H15 H -0.3402 -0.3865 0.3973 0.134 Uiso 1 1 calc R . .
C11 C -0.2653(3) -0.0353(8) 0.4147(11) 0.097(2) Uani 1 1 d . . .
H11 H -0.2914 -0.0135 0.3664 0.117 Uiso 1 1 calc R . .
C16 C -0.3062(3) -0.5040(11) 0.4847(15) 0.128(4) Uani 1 1 d . . .
C13 C -0.2769(3) 0.1781(10) 0.3401(14) 0.128(4) Uani 1 1 d . . .
H13A H -0.2760 0.2540 0.3359 0.192 Uiso 1 1 calc R . .
H13B H -0.2977 0.1567 0.4006 0.192 Uiso 1 1 calc R . .
H13C H -0.2841 0.1503 0.2398 0.192 Uiso 1 1 calc R . .
C17 C -0.3736(7) -0.5596(15) 0.368(4) 0.33(2) Uani 1 1 d . . .
H17A H -0.3691 -0.5117 0.2891 0.498 Uiso 1 1 calc R . .
H17B H -0.3919 -0.5274 0.4304 0.498 Uiso 1 1 calc R . .
H17C H -0.3860 -0.6237 0.3252 0.498 Uiso 1 1 calc 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 O1 2.707(5) 2_454 ?
Ba1 O1 2.707(5) . ?
Ba1 O3 2.713(5) 6 ?
Ba1 O3 2.713(5) 5_455 ?
Ba1 O4 2.810(4) 2_455 ?
Ba1 O4 2.810(4) 1_554 ?
Ba1 O3 2.960(5) 2_455 ?
Ba1 O3 2.960(5) 1_554 ?
Ba1 C8 3.267(5) 2_455 ?
Ba1 C8 3.267(5) 1_554 ?
Ba1 Ba1 4.8083(4) 5_455 ?
Ba1 Ba1 4.8083(4) 5_454 ?
O1 C7 1.195(8) . ?
O4 C8 1.234(7) . ?
O4 Ba1 2.810(4) 1_556 ?
O3 C8 1.235(8) . ?
O3 Ba1 2.713(5) 5_455 ?
O3 Ba1 2.960(5) 1_556 ?
O2 C7 1.301(8) . ?
O2 H2 0.8201 . ?
O5 C12 1.362(14) . ?
O5 C13 1.399(12) . ?
O6 C16 1.348(15) . ?
O6 C17 1.44(2) . ?
C7 C6 1.478(8) . ?
C2 C1 1.381(7) . ?
C2 C3 1.386(7) . ?
C2 C8 1.511(7) . ?
C6 C1 1.370(8) . ?
C6 C5 1.394(8) . ?
C1 H1 0.9300 . ?
C5 C4 1.382(8) . ?
C5 H5 0.9300 . ?
C3 C4 1.385(8) . ?
C3 H3 0.9300 . ?
C4 C9 1.501(8) . ?
C8 Ba1 3.267(5) 1_556 ?
C9 C10 1.384(11) . ?
C9 C14 1.414(11) . ?
C10 C11 1.424(13) . ?
C10 C14 1.438(9) 7_446 ?
C14 C15 1.417(13) . ?
C14 C10 1.438(9) 7_446 ?
C12 C11 1.342(15) . ?
C12 C16 1.417(14) 7_446 ?
C15 C16 1.312(16) . ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
C16 C12 1.417(14) 7_446 ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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 O1 121.1(3) 2_454 . ?
O1 Ba1 O3 157.4(2) 2_454 6 ?
O1 Ba1 O3 76.4(2) . 6 ?
O1 Ba1 O3 76.4(2) 2_454 5_455 ?
O1 Ba1 O3 157.4(2) . 5_455 ?
O3 Ba1 O3 91.2(3) 6 5_455 ?
O1 Ba1 O4 62.56(15) 2_454 2_455 ?
O1 Ba1 O4 101.45(19) . 2_455 ?
O3 Ba1 O4 101.94(16) 6 2_455 ?
O3 Ba1 O4 99.58(19) 5_455 2_455 ?
O1 Ba1 O4 101.45(19) 2_454 1_554 ?
O1 Ba1 O4 62.56(15) . 1_554 ?
O3 Ba1 O4 99.58(19) 6 1_554 ?
O3 Ba1 O4 101.94(16) 5_455 1_554 ?
O4 Ba1 O4 149.1(4) 2_455 1_554 ?
O1 Ba1 O3 105.58(14) 2_454 2_455 ?
O1 Ba1 O3 71.62(15) . 2_455 ?
O3 Ba1 O3 64.19(15) 6 2_455 ?
O3 Ba1 O3 120.12(15) 5_455 2_455 ?
O4 Ba1 O3 43.97(13) 2_455 2_455 ?
O4 Ba1 O3 133.98(15) 1_554 2_455 ?
O1 Ba1 O3 71.62(15) 2_454 1_554 ?
O1 Ba1 O3 105.58(14) . 1_554 ?
O3 Ba1 O3 120.12(15) 6 1_554 ?
O3 Ba1 O3 64.19(15) 5_455 1_554 ?
O4 Ba1 O3 133.98(15) 2_455 1_554 ?
O4 Ba1 O3 43.97(13) 1_554 1_554 ?
O3 Ba1 O3 174.6(2) 2_455 1_554 ?
O1 Ba1 C8 83.75(15) 2_454 2_455 ?
O1 Ba1 C8 86.06(17) . 2_455 ?
O3 Ba1 C8 83.39(16) 6 2_455 ?
O3 Ba1 C8 111.58(17) 5_455 2_455 ?
O4 Ba1 C8 21.81(14) 2_455 2_455 ?
O4 Ba1 C8 146.31(19) 1_554 2_455 ?
O3 Ba1 C8 22.17(14) 2_455 2_455 ?
O3 Ba1 C8 155.36(16) 1_554 2_455 ?
O1 Ba1 C8 86.06(17) 2_454 1_554 ?
O1 Ba1 C8 83.75(15) . 1_554 ?
O3 Ba1 C8 111.58(17) 6 1_554 ?
O3 Ba1 C8 83.39(16) 5_455 1_554 ?
O4 Ba1 C8 146.31(19) 2_455 1_554 ?
O4 Ba1 C8 21.81(14) 1_554 1_554 ?
O3 Ba1 C8 155.36(16) 2_455 1_554 ?
O3 Ba1 C8 22.17(14) 1_554 1_554 ?
C8 Ba1 C8 159.2(3) 2_455 1_554 ?
O1 Ba1 Ba1 133.34(11) 2_454 5_455 ?
O1 Ba1 Ba1 70.91(12) . 5_455 ?
O3 Ba1 Ba1 33.65(10) 6 5_455 ?
O3 Ba1 Ba1 108.71(11) 5_455 5_455 ?
O4 Ba1 Ba1 70.96(11) 2_455 5_455 ?
O4 Ba1 Ba1 121.43(11) 1_554 5_455 ?
O3 Ba1 Ba1 30.53(9) 2_455 5_455 ?
O3 Ba1 Ba1 153.64(12) 1_554 5_455 ?
C8 Ba1 Ba1 50.58(11) 2_455 5_455 ?
C8 Ba1 Ba1 140.09(12) 1_554 5_455 ?
O1 Ba1 Ba1 70.91(12) 2_454 5_454 ?
O1 Ba1 Ba1 133.34(11) . 5_454 ?
O3 Ba1 Ba1 108.71(11) 6 5_454 ?
O3 Ba1 Ba1 33.65(10) 5_455 5_454 ?
O4 Ba1 Ba1 121.43(11) 2_455 5_454 ?
O4 Ba1 Ba1 70.96(11) 1_554 5_454 ?
O3 Ba1 Ba1 153.64(12) 2_455 5_454 ?
O3 Ba1 Ba1 30.53(9) 1_554 5_454 ?
C8 Ba1 Ba1 140.09(12) 2_455 5_454 ?
C8 Ba1 Ba1 50.58(11) 1_554 5_454 ?
Ba1 Ba1 Ba1 137.11(3) 5_455 5_454 ?
C7 O1 Ba1 138.3(6) . . ?
C8 O4 Ba1 100.4(4) . 1_556 ?
C8 O3 Ba1 137.7(5) . 5_455 ?
C8 O3 Ba1 93.0(3) . 1_556 ?
Ba1 O3 Ba1 115.81(15) 5_455 1_556 ?
C7 O2 H2 109.4 . . ?
C12 O5 C13 118.8(9) . . ?
C16 O6 C17 117.1(11) . . ?
O1 C7 O2 121.9(6) . . ?
O1 C7 C6 122.4(6) . . ?
O2 C7 C6 115.7(6) . . ?
C1 C2 C3 119.5(5) . . ?
C1 C2 C8 119.5(5) . . ?
C3 C2 C8 121.1(5) . . ?
C1 C6 C5 120.5(5) . . ?
C1 C6 C7 116.6(5) . . ?
C5 C6 C7 122.9(5) . . ?
C6 C1 C2 120.1(5) . . ?
C6 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 C9 121.8(5) . . ?
C3 C4 C9 119.0(5) . . ?
O4 C8 O3 122.5(5) . . ?
O4 C8 C2 119.1(5) . . ?
O3 C8 C2 118.5(5) . . ?
O4 C8 Ba1 57.8(3) . 1_556 ?
O3 C8 Ba1 64.8(3) . 1_556 ?
C2 C8 Ba1 176.1(5) . 1_556 ?
C10 C9 C14 121.2(6) . . ?
C10 C9 C4 121.6(7) . . ?
C14 C9 C4 117.1(7) . . ?
C9 C10 C11 122.7(6) . . ?
C9 C10 C14 119.4(8) . 7_446 ?
C11 C10 C14 117.9(7) . 7_446 ?
C9 C14 C15 122.5(7) . . ?
C9 C14 C10 119.4(7) . 7_446 ?
C15 C14 C10 118.1(8) . 7_446 ?
C11 C12 O5 124.0(9) . . ?
C11 C12 C16 120.9(10) . 7_446 ?
O5 C12 C16 115.1(11) . 7_446 ?
C16 C15 C14 122.0(8) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C12 C11 C10 120.6(8) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C15 C16 O6 124.9(10) . . ?
C15 C16 C12 120.5(10) . 7_446 ?
O6 C16 C12 114.6(12) . 7_446 ?
O5 C13 H13A 109.5 . . ?
O5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O6 C17 H17A 109.5 . . ?
O6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 Ba1 O1 C7 136.9(8) 2_454 . . . ?
O3 Ba1 O1 C7 -58.7(8) 6 . . . ?
O3 Ba1 O1 C7 -0.4(10) 5_455 . . . ?
O4 Ba1 O1 C7 -158.4(7) 2_455 . . . ?
O4 Ba1 O1 C7 49.9(7) 1_554 . . . ?
O3 Ba1 O1 C7 -125.7(8) 2_455 . . . ?
O3 Ba1 O1 C7 59.2(8) 1_554 . . . ?
C8 Ba1 O1 C7 -142.9(8) 2_455 . . . ?
C8 Ba1 O1 C7 55.3(8) 1_554 . . . ?
Ba1 Ba1 O1 C7 -93.4(8) 5_455 . . . ?
Ba1 Ba1 O1 C7 44.3(9) 5_454 . . . ?
Ba1 O1 C7 O2 -51.4(13) . . . . ?
Ba1 O1 C7 C6 128.6(7) . . . . ?
O1 C7 C6 C1 -16.0(13) . . . . ?
O2 C7 C6 C1 164.0(8) . . . . ?
O1 C7 C6 C5 163.5(9) . . . . ?
O2 C7 C6 C5 -16.6(12) . . . . ?
C5 C6 C1 C2 2.4(12) . . . . ?
C7 C6 C1 C2 -178.1(7) . . . . ?
C3 C2 C1 C6 -2.9(11) . . . . ?
C8 C2 C1 C6 177.2(7) . . . . ?
C1 C6 C5 C4 0.6(13) . . . . ?
C7 C6 C5 C4 -178.9(8) . . . . ?
C1 C2 C3 C4 0.5(12) . . . . ?
C8 C2 C3 C4 -179.6(7) . . . . ?
C6 C5 C4 C3 -3.0(12) . . . . ?
C6 C5 C4 C9 175.6(8) . . . . ?
C2 C3 C4 C5 2.4(12) . . . . ?
C2 C3 C4 C9 -176.2(8) . . . . ?
Ba1 O4 C8 O3 3.3(11) 1_556 . . . ?
Ba1 O4 C8 C2 -177.4(6) 1_556 . . . ?
Ba1 O3 C8 O4 131.8(8) 5_455 . . . ?
Ba1 O3 C8 O4 -3.1(10) 1_556 . . . ?
Ba1 O3 C8 C2 -47.5(12) 5_455 . . . ?
Ba1 O3 C8 C2 177.6(7) 1_556 . . . ?
Ba1 O3 C8 Ba1 134.9(7) 5_455 . . 1_556 ?
C1 C2 C8 O4 168.3(8) . . . . ?
C3 C2 C8 O4 -11.6(13) . . . . ?
C1 C2 C8 O3 -12.3(12) . . . . ?
C3 C2 C8 O3 167.7(8) . . . . ?
C1 C2 C8 Ba1 134(7) . . . 1_556 ?
C3 C2 C8 Ba1 -46(8) . . . 1_556 ?
C5 C4 C9 C10 90.0(10) . . . . ?
C3 C4 C9 C10 -91.4(9) . . . . ?
C5 C4 C9 C14 -93.3(9) . . . . ?
C3 C4 C9 C14 85.3(9) . . . . ?
C14 C9 C10 C11 178.9(7) . . . . ?
C4 C9 C10 C11 -4.5(10) . . . . ?
C14 C9 C10 C14 1.1(11) . . . 7_446 ?
C4 C9 C10 C14 177.7(6) . . . 7_446 ?
C10 C9 C14 C15 -178.8(8) . . . . ?
C4 C9 C14 C15 4.5(11) . . . . ?
C10 C9 C14 C10 -1.1(11) . . . 7_446 ?
C4 C9 C14 C10 -177.8(6) . . . 7_446 ?
C13 O5 C12 C11 4.7(18) . . . . ?
C13 O5 C12 C16 -176.5(12) . . . 7_446 ?
C9 C14 C15 C16 -179.9(10) . . . . ?
C10 C14 C15 C16 2.4(16) 7_446 . . . ?
O5 C12 C11 C10 179.4(9) . . . . ?
C16 C12 C11 C10 0.7(18) 7_446 . . . ?
C9 C10 C11 C12 179.7(9) . . . . ?
C14 C10 C11 C12 -2.5(13) 7_446 . . . ?
C14 C15 C16 O6 -178.9(15) . . . . ?
C14 C15 C16 C12 -1(2) . . . 7_446 ?
C17 O6 C16 C15 7(3) . . . . ?
C17 O6 C16 C12 -172(2) . . . 7_446 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        70.35
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.243
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.125
