#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/28/7212853.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7212853
loop_
_publ_author_name
'Erra, Loredana'
'Tedesco, Consiglia'
'Vaughan, Gavin'
'Brunelli, Michela'
'Troisi, Francesco'
'Gaeta, Carmine'
'Neri, Placido'
_publ_section_title
;
 A solid-state molecular capsule based on p-sulfonatocalix[7]arene and
 dicationic Diquat guest
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3463
_journal_paper_doi               10.1039/c0ce00198h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety
'2(C49 H33 O28 S7)8- 3Ba2+ 13(H2O), 5 (C12 H12 N2)2+, 18 (H2 O)'
_chemical_formula_sum            'C158 H190 Ba3 N10 O87 S14'
_chemical_formula_weight         4482.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.749(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.610(5)
_cell_length_b                   17.813(2)
_cell_length_c                   32.235(4)
_cell_measurement_reflns_used    47626
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      5.08
_cell_measurement_theta_min      0.57
_cell_volume                     18857(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_radiation_wavelength     0.17723
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            47626
_diffrn_reflns_theta_full        5.08
_diffrn_reflns_theta_max         5.08
_diffrn_reflns_theta_min         0.57
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.015
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8888
_refine_diff_density_max         1.668
_refine_diff_density_min         -1.896
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1188
_refine_ls_number_reflns         9644
_refine_ls_number_restraints     1273
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.1416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1169P)²+1315.8569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3413
_refine_ls_wR_factor_ref         0.3442
_reflns_number_gt                9212
_reflns_number_total             9644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00198h.txt
_cod_data_source_block           def3_ct
_cod_original_sg_symbol_Hall     ' -C 2yc'
_cod_original_sg_symbol_H-M      ' C 2/c'
_cod_database_code               7212853
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.1615(5) 0.3774(8) 0.3225(5) 0.021(2) Uani 1 1 d DU
C2 C 0.1507(4) 0.3087(8) 0.3350(5) 0.023(2) Uani 1 1 d DU
C3 C 0.1196(4) 0.3056(8) 0.3494(5) 0.021(2) Uani 1 1 d DU
H3 H 0.1121 0.2588 0.3581 0.025 Uiso 1 1 calc R
C4 C 0.0987(4) 0.3700(8) 0.3515(5) 0.021(2) Uani 1 1 d DU
C5 C 0.1095(4) 0.4361(9) 0.3379(5) 0.019(2) Uani 1 1 d U
H5 H 0.0947 0.4802 0.3386 0.023 Uiso 1 1 calc R
C6 C 0.1399(5) 0.4411(9) 0.3238(5) 0.021(2) Uani 1 1 d U
C7 C 0.1534(5) 0.5161(9) 0.3124(5) 0.023(3) Uani 1 1 d U
H7A H 0.1466 0.5551 0.3303 0.028 Uiso 1 1 calc R
H7B H 0.1834 0.5152 0.3225 0.028 Uiso 1 1 calc R
C8 C 0.1357(5) 0.5395(9) 0.2640(5) 0.022(2) Uani 1 1 d U
C9 C 0.1069(5) 0.5954(9) 0.2508(5) 0.026(3) Uani 1 1 d U
H9 H 0.0975 0.6166 0.2721 0.031 Uiso 1 1 calc R
C10 C 0.0921(5) 0.6203(9) 0.2088(6) 0.029(3) Uani 1 1 d U
C11 C 0.1053(5) 0.5899(9) 0.1774(5) 0.025(3) Uani 1 1 d U
H11 H 0.0953 0.6092 0.1476 0.031 Uiso 1 1 calc R
C12 C 0.1324(5) 0.5327(8) 0.1889(5) 0.021(2) Uani 1 1 d U
C13 C 0.1483(5) 0.5086(9) 0.2327(5) 0.022(2) Uani 1 1 d U
C14 C 0.1461(5) 0.4980(9) 0.1549(5) 0.024(2) Uani 1 1 d U
H14A H 0.1512 0.4439 0.1618 0.028 Uiso 1 1 calc R
H14B H 0.1237 0.5022 0.1248 0.028 Uiso 1 1 calc R
C15 C 0.1831(5) 0.5316(8) 0.1527(5) 0.018(2) Uani 1 1 d U
C16 C 0.1796(5) 0.5934(8) 0.1262(5) 0.018(2) Uani 1 1 d U
H16 H 0.1537 0.6157 0.1110 0.022 Uiso 1 1 calc R
C17 C 0.2126(5) 0.6230(8) 0.1215(5) 0.019(2) Uani 1 1 d U
C18 C 0.2498(5) 0.5893(8) 0.1420(5) 0.018(2) Uani 1 1 d U
H18 H 0.2728 0.6083 0.1374 0.021 Uiso 1 1 calc R
C19 C 0.2535(4) 0.5286(8) 0.1688(5) 0.017(2) Uani 1 1 d U
C20 C 0.2205(5) 0.5014(8) 0.1744(5) 0.018(2) Uani 1 1 d U
C21 C 0.2949(5) 0.4933(8) 0.1923(5) 0.020(2) Uani 1 1 d U
H21A H 0.3129 0.5293 0.2144 0.024 Uiso 1 1 calc R
H21B H 0.2921 0.4484 0.2089 0.024 Uiso 1 1 calc R
C22 C 0.3145(5) 0.4707(8) 0.1605(5) 0.020(2) Uani 1 1 d U
C23 C 0.3459(5) 0.5091(8) 0.1594(5) 0.023(3) Uani 1 1 d U
H23 H 0.3552 0.5520 0.1781 0.027 Uiso 1 1 calc R
C24 C 0.3657(5) 0.4882(9) 0.1316(5) 0.026(3) Uani 1 1 d U
C25 C 0.3515(5) 0.4302(8) 0.1048(5) 0.023(3) Uani 1 1 d U
H25 H 0.3644 0.4169 0.0850 0.028 Uiso 1 1 calc R
C26 C 0.3190(5) 0.3882(8) 0.1042(5) 0.022(2) Uani 1 1 d U
C27 C 0.3017(5) 0.4068(8) 0.1338(5) 0.020(2) Uani 1 1 d U
C28 C 0.3061(5) 0.3228(9) 0.0738(5) 0.022(3) Uani 1 1 d U
H28A H 0.3114 0.2767 0.0923 0.026 Uiso 1 1 calc R
H28B H 0.3233 0.3204 0.0559 0.026 Uiso 1 1 calc R
C29 C 0.2620(5) 0.3230(8) 0.0419(5) 0.020(2) Uani 1 1 d U
C30 C 0.2504(5) 0.3635(8) 0.0030(5) 0.024(3) Uani 1 1 d U
H30 H 0.2695 0.3932 -0.0036 0.029 Uiso 1 1 calc R
C31 C 0.2104(5) 0.3603(8) -0.0262(5) 0.023(3) Uani 1 1 d U
C32 C 0.1838(5) 0.3140(8) -0.0179(5) 0.022(3) Uani 1 1 d U
H32 H 0.1562 0.3116 -0.0385 0.026 Uiso 1 1 calc R
C33 C 0.1970(5) 0.2701(9) 0.0205(5) 0.023(2) Uani 1 1 d U
C34 C 0.2355(5) 0.2788(8) 0.0510(5) 0.021(3) Uani 1 1 d U
C35 C 0.1673(5) 0.2167(9) 0.0260(5) 0.024(2) Uani 1 1 d U
H35A H 0.1810 0.1680 0.0368 0.029 Uiso 1 1 calc R
H35B H 0.1450 0.2080 -0.0037 0.029 Uiso 1 1 calc R
C36 C 0.1495(5) 0.2440(9) 0.0583(5) 0.026(2) Uani 1 1 d U
C37 C 0.1155(5) 0.2858(9) 0.0442(6) 0.030(3) Uani 1 1 d U
H37 H 0.1014 0.2951 0.0130 0.035 Uiso 1 1 calc R
C38 C 0.1013(5) 0.3145(9) 0.0735(6) 0.032(3) Uani 1 1 d U
C39 C 0.1223(5) 0.3027(9) 0.1179(5) 0.030(3) Uani 1 1 d U
H39 H 0.1127 0.3245 0.1389 0.036 Uiso 1 1 calc R
C40 C 0.1564(5) 0.2609(9) 0.1333(5) 0.028(3) Uani 1 1 d U
C41 C 0.1696(5) 0.2288(9) 0.1037(5) 0.025(3) Uani 1 1 d U
C42 C 0.1823(6) 0.2555(10) 0.1834(5) 0.034(3) Uani 1 1 d U
H42A H 0.2076 0.2283 0.1872 0.041 Uiso 1 1 calc R
H42B H 0.1901 0.3070 0.1951 0.041 Uiso 1 1 calc R
C43 C 0.1634(5) 0.2183(9) 0.2111(5) 0.029(2) Uani 1 1 d U
C44 C 0.1305(5) 0.1702(9) 0.1948(6) 0.031(3) Uani 1 1 d U
H44 H 0.1199 0.1559 0.1640 0.037 Uiso 1 1 calc R
C45 C 0.1139(5) 0.1441(9) 0.2218(6) 0.033(3) Uani 1 1 d U
C46 C 0.1267(5) 0.1671(9) 0.2660(5) 0.029(3) Uani 1 1 d U
H46 H 0.1128 0.1508 0.2842 0.034 Uiso 1 1 calc R
C47 C 0.1590(5) 0.2126(9) 0.2831(5) 0.026(2) Uani 1 1 d U
C48 C 0.1788(5) 0.2370(9) 0.2560(5) 0.026(3) Uani 1 1 d U
C49 C 0.1729(5) 0.2389(9) 0.3311(5) 0.026(3) Uani 1 1 d U
H49A H 0.1681 0.1986 0.3496 0.031 Uiso 1 1 calc R
H49B H 0.2025 0.2492 0.3430 0.031 Uiso 1 1 calc R
O1 O 0.1933(3) 0.3830(6) 0.3110(3) 0.025(2) Uani 1 1 d U
O2 O 0.1763(3) 0.4558(6) 0.2434(3) 0.024(2) Uani 1 1 d U
H2 H 0.1838 0.4456 0.2709 0.036 Uiso 1 1 calc R
O3 O 0.2262(3) 0.4430(6) 0.2028(3) 0.025(2) Uani 1 1 d U
H3A H 0.2037 0.4305 0.2037 0.038 Uiso 1 1 calc R
O4 O 0.2718(3) 0.3692(6) 0.1382(3) 0.024(2) Uani 1 1 d U
H4 H 0.2654 0.3328 0.1202 0.036 Uiso 1 1 calc R
O5 O 0.2490(3) 0.2463(6) 0.0909(3) 0.027(2) Uani 1 1 d U
H5A H 0.2304 0.2200 0.0933 0.041 Uiso 1 1 calc R
O6 O 0.2017(3) 0.1863(6) 0.1173(3) 0.032(3) Uani 1 1 d U
O7 O 0.2124(3) 0.2774(6) 0.2715(4) 0.031(2) Uani 1 1 d U
H7 H 0.2189 0.2855 0.2991 0.047 Uiso 1 1 calc R
S1 S 0.06146(13) 0.3647(3) 0.37285(14) 0.0305(10) Uani 1 1 d U
S2 S 0.05665(15) 0.6930(3) 0.19104(17) 0.0440(12) Uani 1 1 d U
S3 S 0.20849(14) 0.7050(2) 0.08974(14) 0.0284(10) Uani 1 1 d U
S4 S 0.40832(16) 0.5379(3) 0.13332(19) 0.0489(13) Uani 1 1 d U
S5 S 0.19106(15) 0.4130(2) -0.07525(14) 0.0344(11) Uani 1 1 d U
S6 S 0.05658(17) 0.3651(3) 0.05350(19) 0.0541(14) Uani 1 1 d U
S7 S 0.0733(2) 0.0830(3) 0.20140(19) 0.0623(15) Uani 1 1 d U
O8 O 0.0344(4) 0.3095(8) 0.3492(5) 0.057(3) Uani 1 1 d U
O9 O 0.0419(4) 0.4351(8) 0.3646(5) 0.062(3) Uani 1 1 d U
O10 O 0.0810(4) 0.3482(9) 0.4184(4) 0.059(3) Uani 1 1 d U
O11 O 0.0771(5) 0.7553(8) 0.1802(5) 0.065(4) Uani 1 1 d U
O12 O 0.0466(4) 0.7137(8) 0.2276(5) 0.062(3) Uani 1 1 d U
O13 O 0.0227(4) 0.6629(8) 0.1562(5) 0.070(3) Uani 1 1 d U
O14 O 0.2380(4) 0.6985(6) 0.0698(4) 0.032(3) Uani 1 1 d U
O15 O 0.2173(4) 0.7660(6) 0.1202(4) 0.041(3) Uani 1 1 d U
O16 O 0.1679(4) 0.7047(7) 0.0569(4) 0.041(3) Uani 1 1 d U
O17 O 0.4135(5) 0.5180(9) 0.0937(5) 0.067(4) Uani 1 1 d U
O18 O 0.3987(4) 0.6144(7) 0.1354(5) 0.056(3) Uani 1 1 d U
O19 O 0.4425(4) 0.5112(8) 0.1722(5) 0.058(3) Uani 1 1 d U
O20 O 0.1587(4) 0.4573(7) -0.0720(4) 0.045(3) Uani 1 1 d U
O21 O 0.2231(4) 0.4563(8) -0.0759(4) 0.054(3) Uani 1 1 d U
O22 O 0.1749(4) 0.3609(6) -0.1114(4) 0.036(3) Uani 1 1 d U
O23 O 0.0480(5) 0.3852(10) 0.0885(5) 0.085(4) Uani 1 1 d U
O24 O 0.0606(5) 0.4204(9) 0.0249(5) 0.072(3) Uani 1 1 d U
O25 O 0.0268(5) 0.3147(10) 0.0227(6) 0.074(3) Uani 1 1 d U
O26 O 0.0376(5) 0.1242(10) 0.1838(5) 0.075(3) Uani 1 1 d U
O27 O 0.0805(7) 0.0366(11) 0.1707(6) 0.104(5) Uani 1 1 d U
O28 O 0.0734(5) 0.0391(9) 0.2384(6) 0.078(3) Uani 1 1 d U
N1A N 0.2958(5) 0.2064(8) 0.2610(4) 0.034(2) Uani 1 1 d U
N2A N 0.3418(5) 0.3264(8) 0.2519(5) 0.040(2) Uani 1 1 d U
C50A C 0.2713(5) 0.1562(8) 0.2640(5) 0.034(3) Uani 1 1 d DU
H50A H 0.2657 0.1545 0.2905 0.041 Uiso 1 1 calc R
C51A C 0.2526(5) 0.1045(9) 0.2306(5) 0.038(3) Uani 1 1 d DU
H51A H 0.2339 0.0683 0.2329 0.046 Uiso 1 1 calc R
C52A C 0.2628(5) 0.1088(9) 0.1936(5) 0.036(3) Uani 1 1 d DU
H52A H 0.2518 0.0734 0.1699 0.043 Uiso 1 1 calc R
C53A C 0.2887(5) 0.1635(8) 0.1905(5) 0.033(3) Uani 1 1 d DU
H53A H 0.2943 0.1672 0.1641 0.040 Uiso 1 1 calc R
C54A C 0.3067(5) 0.2132(8) 0.2253(5) 0.031(2) Uani 1 1 d DU
C55A C 0.3347(5) 0.2675(9) 0.2235(5) 0.034(2) Uani 1 1 d DU
C56A C 0.3568(5) 0.2631(9) 0.1969(6) 0.035(3) Uani 1 1 d DU
H56A H 0.3529 0.2227 0.1763 0.042 Uiso 1 1 calc R
C57A C 0.3846(5) 0.3181(9) 0.2005(6) 0.038(3) Uani 1 1 d DU
H57A H 0.3996 0.3168 0.1817 0.045 Uiso 1 1 calc R
C58A C 0.3908(6) 0.3723(11) 0.2294(6) 0.043(3) Uani 1 1 d U
H58A H 0.4114 0.4084 0.2328 0.051 Uiso 1 1 calc R
C59A C 0.3687(6) 0.3776(10) 0.2542(6) 0.043(3) Uani 1 1 d U
H59A H 0.3725 0.4192 0.2739 0.051 Uiso 1 1 calc R
C60A C 0.3174(6) 0.3326(10) 0.2793(6) 0.043(3) Uani 1 1 d U
H60A H 0.2897 0.3504 0.2604 0.052 Uiso 1 1 calc R
H60B H 0.3300 0.3694 0.3037 0.052 Uiso 1 1 calc R
C61A C 0.3149(6) 0.2584(10) 0.2987(6) 0.042(3) Uani 1 1 d U
H61A H 0.3425 0.2405 0.3179 0.050 Uiso 1 1 calc R
H61B H 0.2984 0.2619 0.3173 0.050 Uiso 1 1 calc R
N1C N 0.2588(5) 0.8863(8) 0.0253(5) 0.044(3) Uani 1 1 d U
C50C C 0.2300(6) 0.8640(12) 0.0365(7) 0.058(3) Uani 1 1 d DU
H50C H 0.2367 0.8398 0.0647 0.070 Uiso 1 1 calc R
C51C C 0.1897(6) 0.8738(12) 0.0095(6) 0.065(4) Uani 1 1 d DU
H51C H 0.1685 0.8573 0.0182 0.078 Uiso 1 1 calc R
C52C C 0.1818(6) 0.9092(12) -0.0315(6) 0.060(4) Uani 1 1 d DU
H52C H 0.1546 0.9156 -0.0524 0.072 Uiso 1 1 calc R
C53C C 0.2138(5) 0.9350(11) -0.0414(6) 0.050(3) Uani 1 1 d DU
H53C H 0.2082 0.9609 -0.0689 0.060 Uiso 1 1 calc R
C54C C 0.2534(5) 0.9242(10) -0.0127(6) 0.041(3) Uani 1 1 d DU
C55C C 0.2862(6) 0.9519(8) -0.0203(5) 0.034(3) Uani 1 1 d DU
C56C C 0.2837(5) 1.0113(8) -0.0488(5) 0.030(3) Uani 1 1 d DU
H56C H 0.2579 1.0327 -0.0660 0.036 Uiso 1 1 calc R
C57C C 0.3183(5) 1.0397(9) -0.0525(6) 0.034(3) Uani 1 1 d DU
H57C H 0.3170 1.0814 -0.0715 0.041 Uiso 1 1 calc R
C58C C 0.3528(6) 1.0073(10) -0.0292(6) 0.041(3) Uani 1 1 d U
H58C H 0.3771 1.0253 -0.0313 0.049 Uiso 1 1 calc R
C59C C 0.3548(6) 0.9504(11) -0.0027(6) 0.046(3) Uani 1 1 d U
H59C H 0.3805 0.9282 0.0138 0.055 Uiso 1 1 calc R
N2C N 0.3233(5) 0.9234(8) 0.0019(5) 0.042(3) Uani 1 1 d U
C60C C 0.3256(6) 0.8588(10) 0.0315(6) 0.048(3) Uani 1 1 d U
H60C H 0.3160 0.8128 0.0132 0.058 Uiso 1 1 calc R
H60D H 0.3542 0.8507 0.0524 0.058 Uiso 1 1 calc R
C61C C 0.3008(6) 0.8736(10) 0.0565(6) 0.048(3) Uani 1 1 d U
H61C H 0.3111 0.9185 0.0757 0.057 Uiso 1 1 calc R
H61D H 0.3019 0.8304 0.0763 0.057 Uiso 1 1 calc R
Ba1 Ba -0.01310(4) 0.63392(8) 0.06691(5) 0.0550(5) Uani 1 1 d U
OF1 O 0.0087(5) 0.5008(8) 0.1047(6) 0.069(4) Uani 1 1 d U
OF2 O 0.0518(5) 0.5764(10) 0.0516(6) 0.078(4) Uani 1 1 d U
OF3 O -0.0761(4) 0.5633(8) 0.0788(5) 0.063(3) Uani 1 1 d U
OF4 O -0.0671(4) 0.7553(8) 0.0759(4) 0.054(3) Uani 1 1 d U
OF5 O 0.0345(5) 0.1759(9) 0.3000(5) 0.071(4) Uani 1 1 d U
OF6 O 0.0402(6) 0.7452(12) 0.0789(8) 0.112(5) Uani 1 1 d U
OF7 O 0.0000 -0.0948(13) 0.2500 0.082(5) Uani 1 2 d SU
OW1 O 0.0256(7) 0.1842(13) 0.4806(8) 0.118(7) Uiso 1 1 d .
OW2 O 0.0434(5) 0.6545(9) 0.3045(6) 0.077(5) Uiso 1 1 d .
OW3 O 0.1044(6) 0.7069(10) 0.3752(6) 0.090(5) Uiso 1 1 d .
OW4 O 0.2433(7) 0.9567(13) 0.1190(8) 0.118(7) Uiso 1 1 d .
OW5 O 0.1771(9) 0.0427(18) 0.1040(11) 0.167(11) Uiso 1 1 d .
OW6 O 0.1628(13) -0.004(3) 0.1803(15) 0.236(17) Uiso 1 1 d .
OW7 O 0.0581(12) 0.331(2) 0.4891(14) 0.214(15) Uiso 1 1 d .
N1B N 0.0251(4) 0.4435(8) 0.2259(5) 0.033(2) Uani 1 1 d U
C50B C 0.0514(5) 0.4461(10) 0.2071(6) 0.036(3) Uani 1 1 d U
H50B H 0.0566 0.4923 0.1955 0.044 Uiso 1 1 calc R
C51B C 0.0710(6) 0.3845(10) 0.2040(6) 0.037(3) Uani 1 1 d U
H51B H 0.0896 0.3860 0.1893 0.045 Uiso 1 1 calc R
C52B C 0.0647(6) 0.3208(10) 0.2216(6) 0.037(3) Uani 1 1 d U
H52B H 0.0802 0.2776 0.2211 0.045 Uiso 1 1 calc R
C53B C 0.0363(5) 0.3161(10) 0.2402(6) 0.036(3) Uani 1 1 d U
H53B H 0.0312 0.2701 0.2521 0.043 Uiso 1 1 calc R
C54B C 0.0156(5) 0.3799(9) 0.2412(6) 0.031(3) Uani 1 1 d U
C55B C 0.0025(6) 0.5102(10) 0.2298(6) 0.036(3) Uani 1 1 d U
H55A H 0.0175 0.5559 0.2277 0.044 Uiso 1 1 calc R
H55B H -0.0245 0.5110 0.2046 0.044 Uiso 1 1 calc R
Ba2 Ba 0.00312(16) 0.05251(16) 0.24034(13) 0.0633(13) Uani 0.50 1 d PU
OW8 O -0.0382(13) 0.887(2) 0.0956(15) 0.228(17) Uiso 1 1 d .
OW9 O 0.146(2) 0.852(4) 0.108(3) 0.37(3) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.6940 1.5004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 C6 119.3(12) . .
O1 C1 C2 120.7(13) . .
C6 C1 C2 119.9(13) . .
C3 C2 C1 119.2(13) . .
C3 C2 C49 121.3(13) . .
C1 C2 C49 119.4(12) . .
C2 C3 C4 120.6(14) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 118.4(13) . .
C5 C4 S1 122.3(11) . .
C3 C4 S1 119.2(11) . .
C6 C5 C4 122.4(14) . .
C6 C5 H5 118.8 . .
C4 C5 H5 118.8 . .
C5 C6 C1 119.3(14) . .
C5 C6 C7 121.2(14) . .
C1 C6 C7 119.3(13) . .
C8 C7 C6 116.9(13) . .
C8 C7 H7A 108.1 . .
C6 C7 H7A 108.1 . .
C8 C7 H7B 108.1 . .
C6 C7 H7B 108.1 . .
H7A C7 H7B 107.3 . .
C13 C8 C9 118.8(14) . .
C13 C8 C7 122.0(14) . .
C9 C8 C7 119.1(13) . .
C10 C9 C8 121.0(15) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
C9 C10 C11 120.2(16) . .
C9 C10 S2 122.4(13) . .
C11 C10 S2 117.4(13) . .
C12 C11 C10 120.3(15) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C13 118.9(14) . .
C11 C12 C14 120.8(14) . .
C13 C12 C14 120.3(14) . .
O2 C13 C8 121.6(14) . .
O2 C13 C12 117.6(13) . .
C8 C13 C12 120.8(15) . .
C15 C14 C12 114.7(13) . .
C15 C14 H14A 108.6 . .
C12 C14 H14A 108.6 . .
C15 C14 H14B 108.6 . .
C12 C14 H14B 108.6 . .
H14A C14 H14B 107.6 . .
C20 C15 C16 118.3(14) . .
C20 C15 C14 122.2(13) . .
C16 C15 C14 119.4(14) . .
C17 C16 C15 120.9(14) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C16 C17 C18 119.9(14) . .
C16 C17 S3 120.8(12) . .
C18 C17 S3 119.4(11) . .
C19 C18 C17 119.5(14) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
C20 C19 C18 119.7(14) . .
C20 C19 C21 121.2(13) . .
C18 C19 C21 119.1(13) . .
O3 C20 C19 117.3(13) . .
O3 C20 C15 121.1(13) . .
C19 C20 C15 121.6(14) . .
C22 C21 C19 113.1(12) . .
C22 C21 H21A 109.0 . .
C19 C21 H21A 109.0 . .
C22 C21 H21B 109.0 . .
C19 C21 H21B 109.0 . .
H21A C21 H21B 107.8 . .
C23 C22 C27 118.9(14) . .
C23 C22 C21 120.1(14) . .
C27 C22 C21 120.9(14) . .
C22 C23 C24 121.6(15) . .
C22 C23 H23 119.2 . .
C24 C23 H23 119.2 . .
C25 C24 C23 118.3(16) . .
C25 C24 S4 121.9(13) . .
C23 C24 S4 119.8(12) . .
C24 C25 C26 123.0(15) . .
C24 C25 H25 118.5 . .
C26 C25 H25 118.5 . .
C27 C26 C25 117.7(14) . .
C27 C26 C28 123.3(14) . .
C25 C26 C28 119.0(13) . .
O4 C27 C26 123.9(14) . .
O4 C27 C22 115.8(13) . .
C26 C27 C22 120.3(15) . .
C26 C28 C29 115.2(12) . .
C26 C28 H28A 108.5 . .
C29 C28 H28A 108.5 . .
C26 C28 H28B 108.5 . .
C29 C28 H28B 108.5 . .
H28A C28 H28B 107.5 . .
C34 C29 C30 121.3(15) . .
C34 C29 C28 118.9(14) . .
C30 C29 C28 119.6(14) . .
C29 C30 C31 118.4(15) . .
C29 C30 H30 120.8 . .
C31 C30 H30 120.8 . .
C32 C31 C30 120.5(15) . .
C32 C31 S5 116.5(12) . .
C30 C31 S5 123.0(13) . .
C31 C32 C33 119.8(15) . .
C31 C32 H32 120.1 . .
C33 C32 H32 120.1 . .
C34 C33 C32 119.0(15) . .
C34 C33 C35 123.8(15) . .
C32 C33 C35 117.2(14) . .
O5 C34 C29 116.5(14) . .
O5 C34 C33 123.0(14) . .
C29 C34 C33 120.6(15) . .
C33 C35 C36 112.8(13) . .
C33 C35 H35A 109.0 . .
C36 C35 H35A 109.0 . .
C33 C35 H35B 109.0 . .
C36 C35 H35B 109.0 . .
H35A C35 H35B 107.8 . .
C37 C36 C41 119.7(14) . .
C37 C36 C35 121.1(14) . .
C41 C36 C35 119.1(15) . .
C38 C37 C36 120.9(16) . .
C38 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
C37 C38 C39 119.0(16) . .
C37 C38 S6 119.0(14) . .
C39 C38 S6 122.0(13) . .
C40 C39 C38 121.8(15) . .
C40 C39 H39 119.1 . .
C38 C39 H39 119.1 . .
C41 C40 C39 119.3(15) . .
C41 C40 C42 119.4(15) . .
C39 C40 C42 121.1(14) . .
O6 C41 C40 121.0(14) . .
O6 C41 C36 119.8(14) . .
C40 C41 C36 119.1(15) . .
C43 C42 C40 116.3(15) . .
C43 C42 H42A 108.2 . .
C40 C42 H42A 108.2 . .
C43 C42 H42B 108.2 . .
C40 C42 H42B 108.2 . .
H42A C42 H42B 107.4 . .
C48 C43 C44 119.0(15) . .
C48 C43 C42 116.2(16) . .
C44 C43 C42 124.6(15) . .
C45 C44 C43 120.1(16) . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C44 C45 C46 121.6(17) . .
C44 C45 S7 119.9(14) . .
C46 C45 S7 118.4(13) . .
C47 C46 C45 119.6(16) . .
C47 C46 H46 120.2 . .
C45 C46 H46 120.2 . .
C46 C47 C48 119.7(15) . .
C46 C47 C49 119.9(14) . .
C48 C47 C49 120.4(15) . .
O7 C48 C43 117.7(14) . .
O7 C48 C47 122.7(14) . .
C43 C48 C47 119.7(16) . .
C2 C49 C47 111.6(13) . .
C2 C49 H49A 109.3 . .
C47 C49 H49A 109.3 . .
C2 C49 H49B 109.3 . .
C47 C49 H49B 109.3 . .
H49A C49 H49B 108.0 . .
C13 O2 H2 109.5 . .
C20 O3 H3A 109.5 . .
C27 O4 H4 109.5 . .
C34 O5 H5A 109.5 . .
C48 O7 H7 109.5 . .
O8 S1 O10 112.9(9) . .
O8 S1 O9 109.9(10) . .
O10 S1 O9 113.4(10) . .
O8 S1 C4 107.4(8) . .
O10 S1 C4 106.6(8) . .
O9 S1 C4 106.1(7) . .
O13 S2 O12 110.5(10) . .
O13 S2 O11 117.4(10) . .
O12 S2 O11 108.4(10) . .
O13 S2 C10 105.7(8) . .
O12 S2 C10 107.8(8) . .
O11 S2 C10 106.4(8) . .
O15 S3 O16 114.0(8) . .
O15 S3 O14 111.6(7) . .
O16 S3 O14 112.1(7) . .
O15 S3 C17 106.7(7) . .
O16 S3 C17 105.2(7) . .
O14 S3 C17 106.6(7) . .
O17 S4 O18 114.0(10) . .
O17 S4 O19 110.0(10) . .
O18 S4 O19 114.4(9) . .
O17 S4 C24 105.2(8) . .
O18 S4 C24 105.5(8) . .
O19 S4 C24 106.9(8) . .
O21 S5 O22 115.2(8) . .
O21 S5 O20 112.6(8) . .
O22 S5 O20 109.7(8) . .
O21 S5 C31 106.0(8) . .
O22 S5 C31 106.6(7) . .
O20 S5 C31 106.1(7) . .
O23 S6 O24 119.1(11) . .
O23 S6 O25 113.7(12) . .
O24 S6 O25 102.7(11) . .
O23 S6 C38 107.8(9) . .
O24 S6 C38 107.6(9) . .
O25 S6 C38 105.0(9) . .
O23 S6 Ba1 140.8(7) . 5_565
O24 S6 Ba1 52.5(8) . 5_565
O25 S6 Ba1 50.6(7) . 5_565
C38 S6 Ba1 111.0(6) . 5_565
O27 S7 O26 114.7(12) . .
O27 S7 O28 109.2(12) . .
O26 S7 O28 109.8(11) . .
O27 S7 C45 106.8(10) . .
O26 S7 C45 108.8(9) . .
O28 S7 C45 107.3(9) . .
O27 S7 Ba2 124.0(9) . .
O26 S7 Ba2 61.6(7) . .
O28 S7 Ba2 48.6(8) . .
C45 S7 Ba2 128.0(6) . .
S2 O13 Ba1 146.1(11) . .
S4 O19 Ba2 143.8(8) . 3
S4 O19 Ba2 143.0(8) . 4
Ba2 O19 Ba2 14.40(17) 3 4
S6 O24 Ba1 105.5(9) . 5_565
S6 O25 Ba1 106.6(8) . 5_565
S7 O26 Ba2 93.2(8) . .
S7 O28 Ba2 106.5(10) . .
S7 O28 Ba2 115.4(10) . 2
Ba2 O28 Ba2 10.63(19) . 2
C50A N1A C54A 123.6(14) . .
C50A N1A C61A 119.5(14) . .
C54A N1A C61A 116.9(14) . .
C59A N2A C55A 121.5(15) . .
C59A N2A C60A 120.5(15) . .
C55A N2A C60A 117.9(15) . .
N1A C50A C51A 123.3(16) . .
N1A C50A H50A 118.4 . .
C51A C50A H50A 118.4 . .
C50A C51A C52A 115.4(16) . .
C50A C51A H51A 122.3 . .
C52A C51A H51A 122.3 . .
C53A C52A C51A 120.8(15) . .
C53A C52A H52A 119.6 . .
C51A C52A H52A 119.6 . .
C52A C53A C54A 120.9(15) . .
C52A C53A H53A 119.6 . .
C54A C53A H53A 119.6 . .
N1A C54A C53A 116.0(15) . .
N1A C54A C55A 122.3(13) . .
C53A C54A C55A 121.7(14) . .
N2A C55A C56A 117.7(16) . .
N2A C55A C54A 117.3(13) . .
C56A C55A C54A 124.9(15) . .
C57A C56A C55A 118.5(16) . .
C57A C56A H56A 120.8 . .
C55A C56A H56A 120.8 . .
C58A C57A C56A 120.7(17) . .
C58A C57A H57A 119.6 . .
C56A C57A H57A 119.6 . .
C57A C58A C59A 120.8(19) . .
C57A C58A H58A 119.6 . .
C59A C58A H58A 119.6 . .
N2A C59A C58A 120.7(18) . .
N2A C59A H59A 119.7 . .
C58A C59A H59A 119.7 . .
N2A C60A C61A 109.5(15) . .
N2A C60A H60A 109.8 . .
C61A C60A H60A 109.8 . .
N2A C60A H60B 109.8 . .
C61A C60A H60B 109.8 . .
H60A C60A H60B 108.2 . .
N1A C61A C60A 107.4(14) . .
N1A C61A H61A 110.2 . .
C60A C61A H61A 110.2 . .
N1A C61A H61B 110.2 . .
C60A C61A H61B 110.2 . .
H61A C61A H61B 108.5 . .
C50C N1C C54C 124.4(17) . .
C50C N1C C61C 118.6(16) . .
C54C N1C C61C 117.0(16) . .
N1C C50C C51C 122.6(19) . .
N1C C50C H50C 118.7 . .
C51C C50C H50C 118.7 . .
C50C C51C C52C 116(2) . .
C50C C51C H51C 122.0 . .
C52C C51C H51C 122.0 . .
C53C C52C C51C 119.4(19) . .
C53C C52C H52C 120.3 . .
C51C C52C H52C 120.3 . .
C54C C53C C52C 121.6(18) . .
C54C C53C H53C 119.2 . .
C52C C53C H53C 119.2 . .
N1C C54C C53C 115.8(17) . .
N1C C54C C55C 120.7(16) . .
C53C C54C C55C 123.5(16) . .
N2C C55C C54C 119.9(14) . .
N2C C55C C56C 116.3(16) . .
C54C C55C C56C 123.7(16) . .
C57C C56C C55C 120.7(16) . .
C57C C56C H56C 119.7 . .
C55C C56C H56C 119.7 . .
C58C C57C C56C 117.5(17) . .
C58C C57C H57C 121.3 . .
C56C C57C H57C 121.3 . .
C57C C58C C59C 121(2) . .
C57C C58C H58C 119.3 . .
C59C C58C H58C 119.3 . .
N2C C59C C58C 122.5(19) . .
N2C C59C H59C 118.7 . .
C58C C59C H59C 118.7 . .
C59C N2C C55C 121.6(16) . .
C59C N2C C60C 122.2(17) . .
C55C N2C C60C 116.2(16) . .
C61C C60C N2C 109.1(16) . .
C61C C60C H60C 109.9 . .
N2C C60C H60C 109.9 . .
C61C C60C H60D 109.9 . .
N2C C60C H60D 109.9 . .
H60C C60C H60D 108.3 . .
C60C C61C N1C 109.3(16) . .
C60C C61C H61C 109.8 . .
N1C C61C H61C 109.8 . .
C60C C61C H61D 109.8 . .
N1C C61C H61D 109.8 . .
H61C C61C H61D 108.3 . .
OF1 Ba1 OF6 122.3(6) . .
OF1 Ba1 O13 75.4(5) . .
OF6 Ba1 O13 71.8(6) . .
OF1 Ba1 OF3 68.4(4) . .
OF6 Ba1 OF3 154.3(6) . .
O13 Ba1 OF3 90.8(5) . .
OF1 Ba1 OF2 68.3(5) . .
OF6 Ba1 OF2 72.7(6) . .
O13 Ba1 OF2 100.4(5) . .
OF3 Ba1 OF2 130.5(5) . .
OF1 Ba1 O25 130.7(5) . 5_565
OF6 Ba1 O25 75.2(6) . 5_565
O13 Ba1 O25 146.2(5) . 5_565
OF3 Ba1 O25 117.2(5) . 5_565
OF2 Ba1 O25 76.5(5) . 5_565
OF1 Ba1 O24 96.9(5) . 5_565
OF6 Ba1 O24 119.3(6) . 5_565
O13 Ba1 O24 168.9(5) . 5_565
OF3 Ba1 O24 78.8(4) . 5_565
OF2 Ba1 O24 83.8(5) . 5_565
O25 Ba1 O24 44.7(5) 5_565 5_565
OF1 Ba1 OF4 133.8(4) . .
OF6 Ba1 OF4 84.1(5) . .
O13 Ba1 OF4 79.3(4) . .
OF3 Ba1 OF4 74.0(4) . .
OF2 Ba1 OF4 155.4(4) . .
O25 Ba1 OF4 90.1(4) 5_565 .
O24 Ba1 OF4 101.2(4) 5_565 .
OF1 Ba1 S6 115.6(4) . 5_565
OF6 Ba1 S6 98.0(5) . 5_565
O13 Ba1 S6 168.4(4) . 5_565
OF3 Ba1 S6 96.9(3) . 5_565
OF2 Ba1 S6 81.2(4) . 5_565
O25 Ba1 S6 22.8(4) 5_565 5_565
O24 Ba1 S6 22.0(3) 5_565 5_565
OF4 Ba1 S6 94.4(3) . 5_565
Ba2 OF5 Ba2 14.82(15) 2 .
Ba2 OF7 Ba2 16.01(19) . 2
C50B N1B C54B 122.5(15) . .
C50B N1B C55B 121.9(15) . .
C54B N1B C55B 115.5(13) . .
N1B C50B C51B 120.1(17) . .
N1B C50B H50B 119.9 . .
C51B C50B H50B 119.9 . .
C50B C51B C52B 119.6(17) . .
C50B C51B H51B 120.2 . .
C52B C51B H51B 120.2 . .
C51B C52B C53B 121.3(17) . .
C51B C52B H52B 119.3 . .
C53B C52B H52B 119.3 . .
C54B C53B C52B 117.3(17) . .
C54B C53B H53B 121.3 . .
C52B C53B H53B 121.3 . .
N1B C54B C53B 118.9(15) . .
N1B C54B C54B 119.7(10) . 2
C53B C54B C54B 121.4(11) . 2
C55B C55B N1B 110.9(13) 2 .
C55B C55B H55A 109.5 2 .
N1B C55B H55A 109.5 . .
C55B C55B H55B 109.5 2 .
N1B C55B H55B 109.5 . .
H55A C55B H55B 108.1 . .
Ba2 Ba2 O19 107.4(9) 2 3_445
Ba2 Ba2 O28 129.9(10) 2 .
O19 Ba2 O28 118.1(5) 3_445 .
Ba2 Ba2 OF5 98.9(6) 2 2
O19 Ba2 OF5 73.4(5) 3_445 2
O28 Ba2 OF5 112.6(5) . 2
Ba2 Ba2 OF7 82.00(10) 2 .
O19 Ba2 OF7 75.7(3) 3_445 .
O28 Ba2 OF7 89.8(4) . .
OF5 Ba2 OF7 147.8(4) 2 .
Ba2 Ba2 O19 58.2(8) 2 4_545
O19 Ba2 O19 144.7(6) 3_445 4_545
O28 Ba2 O19 72.5(5) . 4_545
OF5 Ba2 O19 136.7(5) 2 4_545
OF7 Ba2 O19 70.7(3) . 4_545
Ba2 Ba2 OF5 66.3(5) 2 .
O19 Ba2 OF5 142.5(5) 3_445 .
O28 Ba2 OF5 87.5(5) . .
OF5 Ba2 OF5 71.4(6) 2 .
OF7 Ba2 OF5 135.1(3) . .
O19 Ba2 OF5 65.8(4) 4_545 .
Ba2 Ba2 O26 151.7(5) 2 .
O19 Ba2 O26 90.5(5) 3_445 .
O28 Ba2 O26 50.0(5) . .
OF5 Ba2 O26 64.9(5) 2 .
OF7 Ba2 O26 124.4(4) . .
O19 Ba2 O26 117.0(5) 4_545 .
OF5 Ba2 O26 86.1(5) . .
Ba2 Ba2 O28 39.4(8) 2 2
O19 Ba2 O28 68.7(5) 3_445 2
O28 Ba2 O28 165.5(5) . 2
OF5 Ba2 O28 81.3(5) 2 2
OF7 Ba2 O28 79.4(3) . 2
O19 Ba2 O28 94.7(4) 4_545 2
OF5 Ba2 O28 93.4(5) . 2
O26 Ba2 O28 144.5(5) . 2
Ba2 Ba2 S7 148.7(9) 2 .
O19 Ba2 S7 103.9(4) 3_445 .
O28 Ba2 S7 24.9(4) . .
OF5 Ba2 S7 89.5(4) 2 .
OF7 Ba2 S7 106.52(17) . .
O19 Ba2 S7 95.5(3) 4_545 .
OF5 Ba2 S7 88.4(4) . .
O26 Ba2 S7 25.2(4) . .
O28 Ba2 S7 169.5(4) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.326(18) .
C1 C6 1.38(2) .
C1 C2 1.387(15) .
C2 C3 1.358(15) .
C2 C49 1.50(2) .
C3 C4 1.384(15) .
C3 H3 0.9500 .
C4 C5 1.36(2) .
C4 S1 1.715(15) .
C5 C6 1.33(2) .
C5 H5 0.9500 .
C6 C7 1.51(2) .
C7 C8 1.50(2) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C13 1.37(2) .
C8 C9 1.37(2) .
C9 C10 1.33(2) .
C9 H9 0.9500 .
C10 C11 1.38(2) .
C10 S2 1.742(17) .
C11 C12 1.35(2) .
C11 H11 0.9500 .
C12 C13 1.37(2) .
C12 C14 1.49(2) .
C13 O2 1.316(18) .
C14 C15 1.47(2) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C20 1.35(2) .
C15 C16 1.37(2) .
C16 C17 1.35(2) .
C16 H16 0.9500 .
C17 C18 1.37(2) .
C17 S3 1.759(15) .
C18 C19 1.36(2) .
C18 H18 0.9500 .
C19 C20 1.35(2) .
C19 C21 1.51(2) .
C20 O3 1.349(18) .
C21 C22 1.50(2) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.32(2) .
C22 C27 1.39(2) .
C23 C24 1.39(2) .
C23 H23 0.9500 .
C24 C25 1.31(2) .
C24 S4 1.740(17) .
C25 C26 1.37(2) .
C25 H25 0.9500 .
C26 C27 1.36(2) .
C26 C28 1.48(2) .
C27 O4 1.311(18) .
C28 C29 1.51(2) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C34 1.35(2) .
C29 C30 1.36(2) .
C30 C31 1.37(2) .
C30 H30 0.9500 .
C31 C32 1.36(2) .
C31 S5 1.735(16) .
C32 C33 1.39(2) .
C32 H32 0.9500 .
C33 C34 1.35(2) .
C33 C35 1.48(2) .
C34 O5 1.319(18) .
C35 C36 1.50(2) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.34(2) .
C36 C41 1.39(2) .
C37 C38 1.33(2) .
C37 H37 0.9500 .
C38 C39 1.35(2) .
C38 S6 1.723(18) .
C39 C40 1.34(2) .
C39 H39 0.9500 .
C40 C41 1.34(2) .
C40 C42 1.52(2) .
C41 O6 1.299(19) .
C42 C43 1.47(2) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C48 1.37(2) .
C43 C44 1.38(2) .
C44 C45 1.31(2) .
C44 H44 0.9500 .
C45 C46 1.38(2) .
C45 S7 1.724(19) .
C46 C47 1.34(2) .
C46 H46 0.9500 .
C47 C48 1.39(2) .
C47 C49 1.51(2) .
C48 O7 1.32(2) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
O2 H2 0.8400 .
O3 H3A 0.8400 .
O4 H4 0.8400 .
O5 H5A 0.8400 .
O7 H7 0.8400 .
S1 O8 1.380(14) .
S1 O10 1.392(14) .
S1 O9 1.410(14) .
S2 O13 1.400(15) .
S2 O12 1.406(15) .
S2 O11 1.442(15) .
S3 O15 1.417(12) .
S3 O16 1.423(13) .
S3 O14 1.434(12) .
S4 O17 1.404(15) .
S4 O18 1.413(14) .
S4 O19 1.450(16) .
S5 O21 1.384(14) .
S5 O22 1.424(12) .
S5 O20 1.433(13) .
S6 O23 1.328(16) .
S6 O24 1.394(15) .
S6 O25 1.449(18) .
S6 Ba1 3.580(6) 5_565
S7 O27 1.385(18) .
S7 O26 1.386(19) .
S7 O28 1.425(16) .
S7 Ba2 3.247(7) .
O13 Ba1 2.709(15) .
O19 Ba2 2.521(15) 3
O19 Ba2 2.831(15) 4
O24 Ba1 2.947(17) 5_565
O25 Ba1 2.886(16) 5_565
O26 Ba2 2.860(16) .
O28 Ba2 2.540(18) .
O28 Ba2 3.066(18) 2
N1A C50A 1.28(2) .
N1A C54A 1.36(2) .
N1A C61A 1.47(2) .
N2A C59A 1.30(2) .
N2A C55A 1.35(2) .
N2A C60A 1.46(2) .
C50A C51A 1.376(13) .
C50A H50A 0.9500 .
C51A C52A 1.379(12) .
C51A H51A 0.9500 .
C52A C53A 1.372(12) .
C52A H52A 0.9500 .
C53A C54A 1.375(12) .
C53A H53A 0.9500 .
C54A C55A 1.41(2) .
C55A C56A 1.376(16) .
C56A C57A 1.365(16) .
C56A H56A 0.9500 .
C57A C58A 1.30(3) .
C57A H57A 0.9500 .
C58A C59A 1.32(3) .
C58A H58A 0.9500 .
C59A H59A 0.9500 .
C60A C61A 1.48(3) .
C60A H60A 0.9900 .
C60A H60B 0.9900 .
C61A H61A 0.9900 .
C61A H61B 0.9900 .
N1C C50C 1.28(3) .
N1C C54C 1.34(2) .
N1C C61C 1.46(3) .
C50C C51C 1.371(17) .
C50C H50C 0.9500 .
C51C C52C 1.390(17) .
C51C H51C 0.9500 .
C52C C53C 1.374(17) .
C52C H52C 0.9500 .
C53C C54C 1.368(16) .
C53C H53C 0.9500 .
C54C C55C 1.38(2) .
C55C N2C 1.34(2) .
C55C C56C 1.380(16) .
C56C C57C 1.380(16) .
C56C H56C 0.9500 .
C57C C58C 1.30(2) .
C57C H57C 0.9500 .
C58C C59C 1.31(3) .
C58C H58C 0.9500 .
C59C N2C 1.28(2) .
C59C H59C 0.9500 .
N2C C60C 1.48(2) .
C60C C61C 1.43(3) .
C60C H60C 0.9900 .
C60C H60D 0.9900 .
C61C H61C 0.9900 .
C61C H61D 0.9900 .
Ba1 OF1 2.641(15) .
Ba1 OF6 2.667(19) .
Ba1 OF3 2.724(15) .
Ba1 OF2 2.742(16) .
Ba1 O25 2.886(16) 5_565
Ba1 O24 2.947(17) 5_565
Ba1 OF4 2.982(15) .
Ba1 S6 3.580(6) 5_565
OF5 Ba2 2.640(17) 2
OF5 Ba2 2.849(17) .
OF7 Ba2 2.65(2) .
OF7 Ba2 2.65(2) 2
N1B C50B 1.30(2) .
N1B C54B 1.33(2) .
N1B C55B 1.47(2) .
C50B C51B 1.33(2) .
C50B H50B 0.9500 .
C51B C52B 1.33(3) .
C51B H51B 0.9500 .
C52B C53B 1.36(2) .
C52B H52B 0.9500 .
C53B C54B 1.36(2) .
C53B H53B 0.9500 .
C54B C54B 1.43(3) 2
C55B C55B 1.38(3) 2
C55B H55A 0.9900 .
C55B H55B 0.9900 .
Ba2 Ba2 0.738(5) 2
Ba2 O19 2.521(15) 3_445
Ba2 OF5 2.640(17) 2
Ba2 O19 2.831(15) 4_545
Ba2 O28 3.066(18) 2
