#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:49:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179130 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/92/4309267.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_4309267
loop_
_publ_author_name
'Józef Utko'
'Sławomir Szafert'
'Lucjan B. Jerzykiewicz'
'Piotr Sobota'
_publ_contact_author_email       plas@wchuwr.chem.uni.wroc.pl
_publ_contact_author_name        'Piotr Sobota'
_publ_contact_author_phone       +48-(0)-71-375-73-06
_publ_section_title
;
Synthesis of Homoleptic Barium Alkoxides and Aryloxides and Their Reactions
with Al(CH3)3: a Convenient Route to Heterometallic Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5194
_journal_page_last               5196
_journal_paper_doi               10.1021/ic0503129
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C70 H82 Ba O14'
_chemical_formula_weight         1284.70
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.13(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.147(3)
_cell_length_b                   14.825(3)
_cell_length_c                   21.798(3)
_cell_measurement_reflns_used    14320
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     6428.1(19)
_computing_cell_refinement       'Oxford Diffraion software, CrystAlis 1.171'
_computing_data_collection       'Oxford Diffraion software, CrystAlis 1.171'
_computing_data_reduction        'Oxford Diffraion software, CrystAlis 1.171'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_publication_material  'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_structure_refinement  'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_structure_solution    'SHELXTL-NT V5.1, Bruker AXS 1999'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Kuma KM4CCD kappa-axis diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40913
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.682
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         14770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.182
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0306P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                10492
_reflns_number_total             14770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0503129rom20050301_122331_1.cif
_cod_data_source_block           for_comlpex_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6428.1(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4309267
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba Ba 0.176010(8) 0.653834(11) 0.365443(8) 0.01431(5) Uani 1 1 d . . .
O10 O 0.18793(9) 0.83862(12) 0.33550(9) 0.0199(4) Uani 1 1 d . . .
O11 O 0.28044(10) 0.71376(13) 0.30790(10) 0.0209(5) Uani 1 1 d . . .
O20 O 0.25359(9) 0.67496(12) 0.48499(8) 0.0186(4) Uani 1 1 d . . .
O21 O 0.11637(10) 0.71316(13) 0.46195(8) 0.0176(4) Uani 1 1 d . . .
O30 O 0.10510(9) 0.59787(12) 0.24901(8) 0.0183(4) Uani 1 1 d . . .
O31 O 0.04189(10) 0.67788(14) 0.33896(10) 0.0244(5) Uani 1 1 d . . .
O40 O 0.15706(9) 0.47998(12) 0.40697(8) 0.0188(4) Uani 1 1 d . . .
O41 O 0.25872(9) 0.51966(12) 0.33907(9) 0.0171(4) Uani 1 1 d . . .
C11 C 0.14644(14) 0.92367(18) 0.33420(14) 0.0208(7) Uani 1 1 d . . .
C12 C 0.19976(15) 0.99981(19) 0.34396(15) 0.0271(7) Uani 1 1 d . . .
H12A H 0.1851 1.0519 0.3185 0.033 Uiso 1 1 calc R . .
H12B H 0.2091 1.0182 0.3872 0.033 Uiso 1 1 calc R . .
C13 C 0.26038(14) 0.95664(19) 0.32395(14) 0.0233(7) Uani 1 1 d . . .
C14 C 0.32074(16) 0.9901(2) 0.31011(16) 0.0352(9) Uani 1 1 d . . .
H14A H 0.3292 1.0518 0.3114 0.042 Uiso 1 1 calc R . .
C15 C 0.36813(16) 0.9302(2) 0.29432(17) 0.0395(9) Uani 1 1 d . . .
H15A H 0.4082 0.9525 0.2843 0.047 Uiso 1 1 calc R . .
C16 C 0.35712(14) 0.8370(2) 0.29306(14) 0.0263(7) Uani 1 1 d . . .
H16A H 0.3897 0.7980 0.2827 0.032 Uiso 1 1 calc R . .
C17 C 0.29701(14) 0.80315(19) 0.30749(13) 0.0185(6) Uani 1 1 d . . .
C18 C 0.25015(14) 0.86424(18) 0.32174(13) 0.0184(6) Uani 1 1 d . . .
C19 C 0.10458(15) 0.9292(2) 0.26978(14) 0.0300(8) Uani 1 1 d . . .
H19A H 0.0721 0.8813 0.2647 0.045 Uiso 1 1 calc R . .
H19B H 0.1334 0.9236 0.2389 0.045 Uiso 1 1 calc R . .
H19C H 0.0818 0.9863 0.2650 0.045 Uiso 1 1 calc R . .
C20 C 0.10422(16) 0.9145(2) 0.38471(15) 0.0319(8) Uani 1 1 d . . .
H20A H 0.0729 0.8659 0.3749 0.048 Uiso 1 1 calc R . .
H20B H 0.0801 0.9696 0.3881 0.048 Uiso 1 1 calc R . .
H20C H 0.1327 0.9022 0.4234 0.048 Uiso 1 1 calc R . .
C21 C 0.32072(14) 0.63741(19) 0.51424(14) 0.0223(7) Uani 1 1 d . . .
C22 C 0.32449(14) 0.6591(2) 0.58419(13) 0.0265(7) Uani 1 1 d . . .
H22A H 0.3437 0.6090 0.6097 0.032 Uiso 1 1 calc R . .
H22B H 0.3513 0.7127 0.5955 0.032 Uiso 1 1 calc R . .
C23 C 0.25247(14) 0.67429(18) 0.59143(13) 0.0216(7) Uani 1 1 d . . .
C24 C 0.22028(16) 0.6825(2) 0.64344(14) 0.0293(8) Uani 1 1 d . . .
H24A H 0.2438 0.6753 0.6834 0.035 Uiso 1 1 calc R . .
C25 C 0.15175(16) 0.7020(2) 0.63335(14) 0.0271(7) Uani 1 1 d . . .
H25A H 0.1294 0.7079 0.6673 0.033 Uiso 1 1 calc R . .
C26 C 0.11569(15) 0.71278(18) 0.57371(13) 0.0204(7) Uani 1 1 d . . .
H26A H 0.0699 0.7255 0.5686 0.025 Uiso 1 1 calc R . .
C27 C 0.14768(14) 0.70464(18) 0.52146(13) 0.0162(6) Uani 1 1 d . . .
C28 C 0.21566(14) 0.68504(18) 0.53298(12) 0.0160(6) Uani 1 1 d . . .
C29 C 0.37304(14) 0.6843(2) 0.48293(15) 0.0308(8) Uani 1 1 d . . .
H29A H 0.3673 0.6670 0.4400 0.046 Uiso 1 1 calc R . .
H29B H 0.4171 0.6671 0.5030 0.046 Uiso 1 1 calc R . .
H29C H 0.3679 0.7484 0.4859 0.046 Uiso 1 1 calc R . .
C30 C 0.31792(14) 0.53630(19) 0.50155(14) 0.0247(7) Uani 1 1 d . . .
H30A H 0.3159 0.5259 0.4578 0.037 Uiso 1 1 calc R . .
H30B H 0.2787 0.5113 0.5150 0.037 Uiso 1 1 calc R . .
H30C H 0.3574 0.5081 0.5238 0.037 Uiso 1 1 calc R . .
C31 C 0.11434(14) 0.53893(19) 0.19477(12) 0.0186(6) Uani 1 1 d . . .
C32 C 0.06132(14) 0.57384(19) 0.14093(13) 0.0197(6) Uani 1 1 d . . .
H32A H 0.0813 0.6150 0.1145 0.024 Uiso 1 1 calc R . .
H32B H 0.0403 0.5244 0.1159 0.024 Uiso 1 1 calc R . .
C33 C 0.01136(14) 0.62160(18) 0.17401(13) 0.0174(6) Uani 1 1 d . . .
C34 C -0.05298(14) 0.65452(19) 0.15453(13) 0.0217(6) Uani 1 1 d . . .
H34A H -0.0734 0.6490 0.1133 0.026 Uiso 1 1 calc R . .
C35 C -0.08651(15) 0.69632(19) 0.19844(13) 0.0220(7) Uani 1 1 d . . .
H35A H -0.1297 0.7188 0.1861 0.026 Uiso 1 1 calc R . .
C36 C -0.05642(14) 0.70479(18) 0.26005(13) 0.0201(6) Uani 1 1 d . . .
H36A H -0.0797 0.7327 0.2884 0.024 Uiso 1 1 calc R . .
C37 C 0.00765(14) 0.67224(17) 0.27971(13) 0.0181(6) Uani 1 1 d . . .
C38 C 0.04044(13) 0.63197(17) 0.23498(13) 0.0167(6) Uani 1 1 d . . .
C39 C 0.18628(13) 0.5504(2) 0.18387(13) 0.0256(7) Uani 1 1 d . . .
H39A H 0.2163 0.5276 0.2190 0.038 Uiso 1 1 calc R . .
H39B H 0.1953 0.6133 0.1784 0.038 Uiso 1 1 calc R . .
H39C H 0.1928 0.5178 0.1473 0.038 Uiso 1 1 calc R . .
C40 C 0.09948(15) 0.44273(18) 0.21360(14) 0.0242(7) Uani 1 1 d . . .
H40A H 0.1334 0.4236 0.2471 0.036 Uiso 1 1 calc R . .
H40B H 0.0994 0.4032 0.1787 0.036 Uiso 1 1 calc R . .
H40C H 0.0563 0.4409 0.2268 0.036 Uiso 1 1 calc R . .
C41 C 0.10295(14) 0.43147(19) 0.43485(13) 0.0214(7) Uani 1 1 d . . .
C42 C 0.13283(15) 0.33764(19) 0.45190(13) 0.0250(7) Uani 1 1 d . . .
H42A H 0.1482 0.3330 0.4963 0.030 Uiso 1 1 calc R . .
H42B H 0.0999 0.2907 0.4394 0.030 Uiso 1 1 calc R . .
C43 C 0.19102(14) 0.33009(18) 0.41633(12) 0.0184(6) Uani 1 1 d . . .
C44 C 0.23265(15) 0.25934(19) 0.40575(13) 0.0244(7) Uani 1 1 d . . .
H44A H 0.2275 0.2025 0.4224 0.029 Uiso 1 1 calc R . .
C45 C 0.28249(15) 0.27558(19) 0.36939(14) 0.0249(7) Uani 1 1 d . . .
H45A H 0.3099 0.2283 0.3608 0.030 Uiso 1 1 calc R . .
C46 C 0.29205(14) 0.36081(18) 0.34576(13) 0.0218(7) Uani 1 1 d . . .
H46A H 0.3257 0.3696 0.3217 0.026 Uiso 1 1 calc R . .
C47 C 0.25170(13) 0.43349(18) 0.35760(12) 0.0167(6) Uani 1 1 d . . .
C48 C 0.20101(13) 0.41401(18) 0.39241(12) 0.0164(6) Uani 1 1 d . . .
C49 C 0.09023(16) 0.4859(2) 0.49070(14) 0.0317(8) Uani 1 1 d . . .
H49A H 0.0716 0.5435 0.4771 0.047 Uiso 1 1 calc R . .
H49B H 0.1318 0.4946 0.5183 0.047 Uiso 1 1 calc R . .
H49C H 0.0592 0.4541 0.5120 0.047 Uiso 1 1 calc R . .
C50 C 0.04216(15) 0.4273(2) 0.38418(14) 0.0322(8) Uani 1 1 d . . .
H50A H 0.0253 0.4871 0.3749 0.048 Uiso 1 1 calc R . .
H50B H 0.0078 0.3911 0.3980 0.048 Uiso 1 1 calc R . .
H50C H 0.0548 0.4009 0.3475 0.048 Uiso 1 1 calc R . .
O50 O 0.40935(10) 0.35984(13) 0.09235(9) 0.0298(5) Uani 1 1 d . . .
O51 O 0.37004(12) 0.46352(16) 0.18922(11) 0.0355(6) Uani 1 1 d . . .
C51 C 0.43547(15) 0.3392(2) 0.03433(14) 0.0288(7) Uani 1 1 d . . .
C52 C 0.38973(16) 0.3925(2) -0.01648(14) 0.0305(8) Uani 1 1 d . . .
H52A H 0.4153 0.4179 -0.0465 0.037 Uiso 1 1 calc R . .
H52B H 0.3542 0.3547 -0.0380 0.037 Uiso 1 1 calc R . .
C53 C 0.36176(14) 0.4658(2) 0.02045(14) 0.0245(7) Uani 1 1 d . . .
C54 C 0.32697(15) 0.5445(2) 0.00240(15) 0.0299(8) Uani 1 1 d . . .
H54A H 0.3173 0.5613 -0.0392 0.036 Uiso 1 1 calc R . .
C55 C 0.30702(15) 0.5973(2) 0.04899(15) 0.0292(8) Uani 1 1 d . . .
H55A H 0.2830 0.6500 0.0382 0.035 Uiso 1 1 calc R . .
C56 C 0.32201(14) 0.5734(2) 0.11104(15) 0.0261(7) Uani 1 1 d . . .
H56A H 0.3092 0.6112 0.1411 0.031 Uiso 1 1 calc R . .
C57 C 0.35600(14) 0.49362(19) 0.12904(14) 0.0225(7) Uani 1 1 d . . .
C58 C 0.37547(14) 0.44044(19) 0.08218(14) 0.0221(7) Uani 1 1 d . . .
C59 C 0.50741(16) 0.3742(2) 0.04326(16) 0.0393(9) Uani 1 1 d . . .
H59A H 0.5346 0.3398 0.0751 0.059 Uiso 1 1 calc R . .
H59B H 0.5080 0.4365 0.0552 0.059 Uiso 1 1 calc R . .
H59C H 0.5250 0.3683 0.0050 0.059 Uiso 1 1 calc R . .
C60 C 0.43188(19) 0.2380(2) 0.02529(17) 0.0459(10) Uani 1 1 d . . .
H60A H 0.4613 0.2091 0.0584 0.069 Uiso 1 1 calc R . .
H60B H 0.4454 0.2228 -0.0137 0.069 Uiso 1 1 calc R . .
H60C H 0.3866 0.2179 0.0254 0.069 Uiso 1 1 calc R . .
O60 O -0.14582(9) 0.70151(14) 0.38370(9) 0.0262(5) Uani 1 1 d . . .
O61 O -0.00659(9) 0.71357(12) 0.43345(8) 0.0184(4) Uani 1 1 d . . .
C61 C -0.21926(15) 0.7203(2) 0.36530(16) 0.0353(9) Uani 1 1 d . . .
C62 C -0.23334(16) 0.8069(3) 0.40006(17) 0.0470(10) Uani 1 1 d . . .
H62A H -0.2551 0.8519 0.3715 0.056 Uiso 1 1 calc R . .
H62B H -0.2616 0.7943 0.4312 0.056 Uiso 1 1 calc R . .
C63 C -0.16477(14) 0.8379(2) 0.42985(14) 0.0265(7) Uani 1 1 d . . .
C64 C -0.14433(17) 0.9131(2) 0.46598(14) 0.0321(8) Uani 1 1 d . . .
H64A H -0.1753 0.9559 0.4745 0.039 Uiso 1 1 calc R . .
C65 C -0.07630(16) 0.9225(2) 0.48904(14) 0.0286(7) Uani 1 1 d . . .
H65A H -0.0615 0.9733 0.5122 0.034 Uiso 1 1 calc R . .
C66 C -0.02997(15) 0.85713(19) 0.47795(12) 0.0214(6) Uani 1 1 d . . .
H66A H 0.0151 0.8647 0.4945 0.026 Uiso 1 1 calc R . .
C67 C -0.04978(14) 0.78031(19) 0.44247(12) 0.0176(6) Uani 1 1 d . . .
C68 C -0.11831(14) 0.77336(19) 0.41834(13) 0.0202(7) Uani 1 1 d . . .
C69 C -0.23074(16) 0.7322(3) 0.29509(15) 0.0441(10) Uani 1 1 d . . .
H69A H -0.2214 0.6764 0.2757 0.066 Uiso 1 1 calc R . .
H69B H -0.2014 0.7784 0.2841 0.066 Uiso 1 1 calc R . .
H69C H -0.2766 0.7492 0.2812 0.066 Uiso 1 1 calc R . .
C70 C -0.25537(17) 0.6380(3) 0.38435(19) 0.0614(13) Uani 1 1 d . . .
H70A H -0.2445 0.5867 0.3610 0.092 Uiso 1 1 calc R . .
H70B H -0.3030 0.6483 0.3763 0.092 Uiso 1 1 calc R . .
H70C H -0.2415 0.6269 0.4279 0.092 Uiso 1 1 calc R . .
O70 O 0.44910(9) 0.67532(12) 0.23968(9) 0.0230(5) Uani 1 1 d . . .
O71 O 0.35012(9) 0.57449(12) 0.28771(8) 0.0174(4) Uani 1 1 d . . .
C71 C 0.51304(14) 0.7047(2) 0.22070(15) 0.0300(8) Uani 1 1 d . . .
C72 C 0.56876(14) 0.6742(2) 0.27398(14) 0.0285(8) Uani 1 1 d . . .
H72A H 0.6048 0.6435 0.2578 0.034 Uiso 1 1 calc R . .
H72B H 0.5873 0.7253 0.2987 0.034 Uiso 1 1 calc R . .
C73 C 0.53280(14) 0.61090(19) 0.31176(14) 0.0215(7) Uani 1 1 d . . .
C74 C 0.55475(15) 0.5551(2) 0.36162(14) 0.0271(7) Uani 1 1 d . . .
H74A H 0.6004 0.5492 0.3765 0.032 Uiso 1 1 calc R . .
C75 C 0.50760(15) 0.5079(2) 0.38933(14) 0.0277(7) Uani 1 1 d . . .
H75A H 0.5219 0.4716 0.4237 0.033 Uiso 1 1 calc R . .
C76 C 0.43918(14) 0.51461(18) 0.36600(13) 0.0204(6) Uani 1 1 d . . .
H76A H 0.4084 0.4822 0.3849 0.024 Uiso 1 1 calc R . .
C77 C 0.41599(13) 0.56909(18) 0.31470(13) 0.0178(6) Uani 1 1 d . . .
C78 C 0.46463(14) 0.61699(18) 0.28895(13) 0.0171(6) Uani 1 1 d . . .
C79 C 0.51681(17) 0.6551(3) 0.16050(16) 0.0575(12) Uani 1 1 d . . .
H79A H 0.4814 0.6759 0.1289 0.086 Uiso 1 1 calc R . .
H79B H 0.5119 0.5915 0.1667 0.086 Uiso 1 1 calc R . .
H79C H 0.5595 0.6667 0.1478 0.086 Uiso 1 1 calc R . .
C80 C 0.50973(17) 0.8065(2) 0.2138(2) 0.0600(13) Uani 1 1 d . . .
H80A H 0.4746 0.8223 0.1805 0.090 Uiso 1 1 calc R . .
H80B H 0.5520 0.8286 0.2049 0.090 Uiso 1 1 calc R . .
H80C H 0.5005 0.8330 0.2518 0.090 Uiso 1 1 calc R . .
H11 H 0.3070(15) 0.677(2) 0.2978(14) 0.033(10) Uiso 1 1 d . . .
H21 H 0.0690(19) 0.722(2) 0.4562(16) 0.058(11) Uiso 1 1 d . . .
H31 H 0.0212(19) 0.689(3) 0.3690(18) 0.068(14) Uiso 1 1 d . . .
H41 H 0.303(2) 0.536(3) 0.3159(17) 0.082(13) Uiso 1 1 d . . .
H51 H 0.3545(18) 0.504(2) 0.2152(17) 0.058(12) 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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O31 Ba O41 132.83(6) . . ?
O31 Ba O21 64.75(6) . . ?
O41 Ba O21 139.44(6) . . ?
O31 Ba O11 132.08(6) . . ?
O41 Ba O11 66.55(6) . . ?
O21 Ba O11 134.99(6) . . ?
O31 Ba O40 90.43(6) . . ?
O41 Ba O40 60.65(5) . . ?
O21 Ba O40 87.01(6) . . ?
O11 Ba O40 126.90(6) . . ?
O31 Ba O30 60.06(6) . . ?
O41 Ba O30 80.50(5) . . ?
O21 Ba O30 124.34(5) . . ?
O11 Ba O30 89.97(6) . . ?
O40 Ba O30 86.81(5) . . ?
O31 Ba O10 86.65(6) . . ?
O41 Ba O10 125.60(5) . . ?
O21 Ba O10 85.97(5) . . ?
O11 Ba O10 59.08(5) . . ?
O40 Ba O10 172.98(5) . . ?
O30 Ba O10 97.23(5) . . ?
O31 Ba O20 124.74(6) . . ?
O41 Ba O20 90.47(5) . . ?
O21 Ba O20 60.11(5) . . ?
O11 Ba O20 91.91(6) . . ?
O40 Ba O20 83.52(5) . . ?
O30 Ba O20 169.16(5) . . ?
O10 Ba O20 92.89(5) . . ?
C18 O10 C11 106.48(19) . . ?
C18 O10 Ba 115.26(14) . . ?
C11 O10 Ba 138.08(14) . . ?
C17 O11 Ba 121.28(17) . . ?
C17 O11 H11 118(2) . . ?
Ba O11 H11 119(2) . . ?
C28 O20 C21 106.5(2) . . ?
C28 O20 Ba 114.37(15) . . ?
C21 O20 Ba 132.43(15) . . ?
C27 O21 Ba 120.86(16) . . ?
C27 O21 H21 116(2) . . ?
Ba O21 H21 120(2) . . ?
C38 O30 C31 105.52(19) . . ?
C38 O30 Ba 114.45(15) . . ?
C31 O30 Ba 140.01(14) . . ?
C37 O31 Ba 122.19(17) . . ?
C37 O31 H31 120(3) . . ?
Ba O31 H31 117(3) . . ?
C48 O40 C41 106.46(19) . . ?
C48 O40 Ba 116.94(15) . . ?
C41 O40 Ba 135.85(15) . . ?
C47 O41 Ba 122.11(16) . . ?
C47 O41 H41 118(2) . . ?
Ba O41 H41 120(2) . . ?
C20 C11 O10 106.7(2) . . ?
C20 C11 C19 112.7(3) . . ?
O10 C11 C19 106.7(2) . . ?
C20 C11 C12 115.2(3) . . ?
O10 C11 C12 103.7(2) . . ?
C19 C11 C12 111.0(2) . . ?
C13 C12 C11 103.1(2) . . ?
C13 C12 H12A 111.1 . . ?
C11 C12 H12A 111.1 . . ?
C13 C12 H12B 111.1 . . ?
C11 C12 H12B 111.1 . . ?
H12A C12 H12B 109.1 . . ?
C18 C13 C14 118.4(3) . . ?
C18 C13 C12 107.9(2) . . ?
C14 C13 C12 133.6(3) . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
C14 C15 C16 121.6(3) . . ?
C14 C15 H15A 119.2 . . ?
C16 C15 H15A 119.2 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
O11 C17 C18 117.3(2) . . ?
O11 C17 C16 125.0(3) . . ?
C18 C17 C16 117.7(3) . . ?
C17 C18 C13 123.7(3) . . ?
C17 C18 O10 122.9(2) . . ?
C13 C18 O10 113.4(2) . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C11 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O20 C21 C29 106.4(2) . . ?
O20 C21 C30 106.4(2) . . ?
C29 C21 C30 112.2(2) . . ?
O20 C21 C22 103.9(2) . . ?
C29 C21 C22 114.9(2) . . ?
C30 C21 C22 112.2(2) . . ?
C23 C22 C21 103.7(2) . . ?
C23 C22 H22A 111.0 . . ?
C21 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
C21 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
C28 C23 C24 119.3(3) . . ?
C28 C23 C22 107.9(2) . . ?
C24 C23 C22 132.8(3) . . ?
C25 C24 C23 117.8(3) . . ?
C25 C24 H24A 121.1 . . ?
C23 C24 H24A 121.1 . . ?
C24 C25 C26 121.8(3) . . ?
C24 C25 H25A 119.1 . . ?
C26 C25 H25A 119.1 . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
O21 C27 C28 119.4(2) . . ?
O21 C27 C26 124.5(3) . . ?
C28 C27 C26 116.1(3) . . ?
C23 C28 C27 124.3(3) . . ?
C23 C28 O20 113.7(2) . . ?
C27 C28 O20 122.0(2) . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C21 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C21 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O30 C31 C39 107.4(2) . . ?
O30 C31 C40 106.1(2) . . ?
C39 C31 C40 112.4(2) . . ?
O30 C31 C32 104.2(2) . . ?
C39 C31 C32 114.0(2) . . ?
C40 C31 C32 112.1(2) . . ?
C33 C32 C31 103.2(2) . . ?
C33 C32 H32A 111.1 . . ?
C31 C32 H32A 111.1 . . ?
C33 C32 H32B 111.1 . . ?
C31 C32 H32B 111.1 . . ?
H32A C32 H32B 109.1 . . ?
C38 C33 C34 119.4(3) . . ?
C38 C33 C32 107.5(2) . . ?
C34 C33 C32 133.0(3) . . ?
C33 C34 C35 118.4(3) . . ?
C33 C34 H34A 120.8 . . ?
C35 C34 H34A 120.8 . . ?
C36 C35 C34 121.1(3) . . ?
C36 C35 H35A 119.4 . . ?
C34 C35 H35A 119.4 . . ?
C37 C36 C35 120.8(3) . . ?
C37 C36 H36A 119.6 . . ?
C35 C36 H36A 119.6 . . ?
O31 C37 C36 125.4(2) . . ?
O31 C37 C38 117.5(2) . . ?
C36 C37 C38 117.1(3) . . ?
C33 C38 O30 114.5(2) . . ?
C33 C38 C37 123.2(3) . . ?
O30 C38 C37 122.3(2) . . ?
C31 C39 H39A 109.5 . . ?
C31 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C31 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C40 H40A 109.5 . . ?
C31 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C31 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O40 C41 C50 106.1(2) . . ?
O40 C41 C49 107.1(2) . . ?
C50 C41 C49 112.8(3) . . ?
O40 C41 C42 104.4(2) . . ?
C50 C41 C42 112.3(2) . . ?
C49 C41 C42 113.4(2) . . ?
C43 C42 C41 104.4(2) . . ?
C43 C42 H42A 110.9 . . ?
C41 C42 H42A 110.9 . . ?
C43 C42 H42B 110.9 . . ?
C41 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
C48 C43 C44 119.5(3) . . ?
C48 C43 C42 107.5(2) . . ?
C44 C43 C42 133.0(3) . . ?
C43 C44 C45 118.3(3) . . ?
C43 C44 H44A 120.9 . . ?
C45 C44 H44A 120.9 . . ?
C46 C45 C44 121.5(3) . . ?
C46 C45 H45A 119.3 . . ?
C44 C45 H45A 119.3 . . ?
C45 C46 C47 120.9(3) . . ?
C45 C46 H46A 119.5 . . ?
C47 C46 H46A 119.5 . . ?
O41 C47 C48 118.5(2) . . ?
O41 C47 C46 125.5(2) . . ?
C48 C47 C46 116.0(3) . . ?
C43 C48 O40 114.4(2) . . ?
C43 C48 C47 123.8(3) . . ?
O40 C48 C47 121.8(2) . . ?
C41 C49 H49A 109.5 . . ?
C41 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C41 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C41 C50 H50A 109.5 . . ?
C41 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C41 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C58 O50 C51 106.1(2) . . ?
C57 O51 H51 110(2) . . ?
O50 C51 C60 107.5(2) . . ?
O50 C51 C59 106.3(2) . . ?
C60 C51 C59 112.3(3) . . ?
O50 C51 C52 104.8(2) . . ?
C60 C51 C52 113.8(3) . . ?
C59 C51 C52 111.4(3) . . ?
C53 C52 C51 102.5(2) . . ?
C53 C52 H52A 111.3 . . ?
C51 C52 H52A 111.3 . . ?
C53 C52 H52B 111.3 . . ?
C51 C52 H52B 111.3 . . ?
H52A C52 H52B 109.2 . . ?
C58 C53 C54 121.3(3) . . ?
C58 C53 C52 106.8(3) . . ?
C54 C53 C52 131.9(3) . . ?
C53 C54 C55 117.3(3) . . ?
C53 C54 H54A 121.4 . . ?
C55 C54 H54A 121.4 . . ?
C56 C55 C54 121.7(3) . . ?
C56 C55 H55A 119.1 . . ?
C54 C55 H55A 119.1 . . ?
C55 C56 C57 120.9(3) . . ?
C55 C56 H56A 119.5 . . ?
C57 C56 H56A 119.5 . . ?
O51 C57 C56 124.3(3) . . ?
O51 C57 C58 118.5(3) . . ?
C56 C57 C58 117.2(3) . . ?
O50 C58 C53 114.2(3) . . ?
O50 C58 C57 124.2(3) . . ?
C53 C58 C57 121.6(3) . . ?
C51 C59 H59A 109.5 . . ?
C51 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C51 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C51 C60 H60A 109.5 . . ?
C51 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C51 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C68 O60 C61 107.4(2) . . ?
O60 C61 C70 106.0(3) . . ?
O60 C61 C69 106.1(2) . . ?
C70 C61 C69 111.5(3) . . ?
O60 C61 C62 105.9(3) . . ?
C70 C61 C62 113.8(3) . . ?
C69 C61 C62 112.8(3) . . ?
C63 C62 C61 103.9(3) . . ?
C63 C62 H62A 111.0 . . ?
C61 C62 H62A 111.0 . . ?
C63 C62 H62B 111.0 . . ?
C61 C62 H62B 111.0 . . ?
H62A C62 H62B 109.0 . . ?
C64 C63 C68 120.5(3) . . ?
C64 C63 C62 131.3(3) . . ?
C68 C63 C62 108.1(3) . . ?
C63 C64 C65 118.2(3) . . ?
C63 C64 H64A 120.9 . . ?
C65 C64 H64A 120.9 . . ?
C64 C65 C66 121.1(3) . . ?
C64 C65 H65A 119.5 . . ?
C66 C65 H65A 119.5 . . ?
C65 C66 C67 121.5(3) . . ?
C65 C66 H66A 119.3 . . ?
C67 C66 H66A 119.3 . . ?
O61 C67 C66 122.8(2) . . ?
O61 C67 C68 120.7(3) . . ?
C66 C67 C68 116.4(3) . . ?
O60 C68 C63 114.2(3) . . ?
O60 C68 C67 123.5(3) . . ?
C63 C68 C67 122.3(3) . . ?
C61 C69 H69A 109.5 . . ?
C61 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C61 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C61 C70 H70A 109.5 . . ?
C61 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C61 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C78 O70 C71 107.6(2) . . ?
C77 O71 H41 119.5(16) . . ?
O70 C71 C79 105.4(3) . . ?
O70 C71 C80 107.1(2) . . ?
C79 C71 C80 113.8(3) . . ?
O70 C71 C72 105.3(2) . . ?
C79 C71 C72 112.2(3) . . ?
C80 C71 C72 112.3(3) . . ?
C73 C72 C71 103.7(2) . . ?
C73 C72 H72A 111.0 . . ?
C71 C72 H72A 111.0 . . ?
C73 C72 H72B 111.0 . . ?
C71 C72 H72B 111.0 . . ?
H72A C72 H72B 109.0 . . ?
C74 C73 C78 119.7(3) . . ?
C74 C73 C72 132.9(3) . . ?
C78 C73 C72 107.3(2) . . ?
C73 C74 C75 119.1(3) . . ?
C73 C74 H74A 120.4 . . ?
C75 C74 H74A 120.4 . . ?
C74 C75 C76 120.6(3) . . ?
C74 C75 H75A 119.7 . . ?
C76 C75 H75A 119.7 . . ?
C75 C76 C77 121.2(3) . . ?
C75 C76 H76A 119.4 . . ?
C77 C76 H76A 119.4 . . ?
O71 C77 C78 119.5(2) . . ?
O71 C77 C76 123.8(2) . . ?
C78 C77 C76 116.6(2) . . ?
O70 C78 C73 114.2(2) . . ?
O70 C78 C77 123.1(2) . . ?
C73 C78 C77 122.7(3) . . ?
C71 C79 H79A 109.5 . . ?
C71 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C71 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C71 C80 H80A 109.5 . . ?
C71 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C71 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
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
Ba O31 2.696(2) . ?
Ba O41 2.7145(18) . ?
Ba O21 2.7285(19) . ?
Ba O11 2.762(2) . ?
Ba O40 2.7781(18) . ?
Ba O30 2.8320(18) . ?
Ba O10 2.8351(19) . ?
Ba O20 2.8353(19) . ?
O10 C18 1.388(3) . ?
O10 C11 1.511(3) . ?
O11 C17 1.367(3) . ?
O11 H11 0.81(3) . ?
O20 C28 1.398(3) . ?
O20 C21 1.507(3) . ?
O21 C27 1.355(3) . ?
O21 H21 0.95(4) . ?
O30 C38 1.385(3) . ?
O30 C31 1.505(3) . ?
O31 C37 1.367(3) . ?
O31 H31 0.85(4) . ?
O40 C48 1.389(3) . ?
O40 C41 1.512(3) . ?
O41 C47 1.354(3) . ?
O41 H41 1.11(4) . ?
C11 C20 1.501(4) . ?
C11 C19 1.521(4) . ?
C11 C12 1.549(4) . ?
C12 C13 1.503(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.385(4) . ?
C13 C14 1.390(4) . ?
C14 C15 1.387(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.398(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.392(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.379(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C29 1.513(4) . ?
C21 C30 1.524(4) . ?
C21 C22 1.548(4) . ?
C22 C23 1.501(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C28 1.378(4) . ?
C23 C24 1.398(4) . ?
C24 C25 1.393(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.394(4) . ?
C25 H25A 0.9300 . ?
C26 C27 1.400(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.384(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C39 1.515(4) . ?
C31 C40 1.527(4) . ?
C31 C32 1.546(4) . ?
C32 C33 1.505(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C38 1.373(4) . ?
C33 C34 1.387(4) . ?
C34 C35 1.401(4) . ?
C34 H34A 0.9300 . ?
C35 C36 1.389(4) . ?
C35 H35A 0.9300 . ?
C36 C37 1.381(4) . ?
C36 H36A 0.9300 . ?
C37 C38 1.396(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C50 1.515(4) . ?
C41 C49 1.516(4) . ?
C41 C42 1.538(4) . ?
C42 C43 1.509(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C48 1.376(4) . ?
C43 C44 1.385(4) . ?
C44 C45 1.395(4) . ?
C44 H44A 0.9300 . ?
C45 C46 1.389(4) . ?
C45 H45A 0.9300 . ?
C46 C47 1.398(4) . ?
C46 H46A 0.9300 . ?
C47 C48 1.396(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
O50 C58 1.376(3) . ?
O50 C51 1.477(3) . ?
O51 C57 1.372(3) . ?
O51 H51 0.92(4) . ?
C51 C60 1.513(4) . ?
C51 C59 1.523(4) . ?
C51 C52 1.542(4) . ?
C52 C53 1.513(4) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C58 1.382(4) . ?
C53 C54 1.386(4) . ?
C54 C55 1.391(4) . ?
C54 H54A 0.9300 . ?
C55 C56 1.385(4) . ?
C55 H55A 0.9300 . ?
C56 C57 1.391(4) . ?
C56 H56A 0.9300 . ?
C57 C58 1.395(4) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
O60 C68 1.371(3) . ?
O60 C61 1.496(3) . ?
O61 C67 1.352(3) . ?
C61 C70 1.511(4) . ?
C61 C69 1.522(4) . ?
C61 C62 1.540(5) . ?
C62 C63 1.502(4) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.389(4) . ?
C63 C68 1.389(4) . ?
C64 C65 1.390(4) . ?
C64 H64A 0.9300 . ?
C65 C66 1.393(4) . ?
C65 H65A 0.9300 . ?
C66 C67 1.399(4) . ?
C66 H66A 0.9300 . ?
C67 C68 1.401(4) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
O70 C78 1.376(3) . ?
O70 C71 1.480(3) . ?
O71 C77 1.366(3) . ?
O71 H41 1.35(4) . ?
C71 C79 1.516(5) . ?
C71 C80 1.517(4) . ?
C71 C72 1.549(4) . ?
C72 C73 1.508(4) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.381(4) . ?
C73 C78 1.387(4) . ?
C74 C75 1.392(4) . ?
C74 H74A 0.9300 . ?
C75 C76 1.395(4) . ?
C75 H75A 0.9300 . ?
C76 C77 1.398(4) . ?
C76 H76A 0.9300 . ?
C77 C78 1.398(4) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O11 H11 O71 0.82(3) 1.78(3) 2.574(3) 163(3) . yes
O21 H21 O61 0.95(4) 1.53(4) 2.457(3) 163(3) . yes
O31 H31 O61 0.85(4) 1.63(4) 2.473(3) 171(4) . yes
O51 H51 O71 0.91(3) 1.91(3) 2.784(3) 160(3) . yes
C16 H16A O70 0.9300 2.4400 3.349(4) 165.00 . yes
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
O31 Ba O10 C18 -160.65(17) . . . . ?
O41 Ba O10 C18 -17.94(19) . . . . ?
O21 Ba O10 C18 134.46(17) . . . . ?
O11 Ba O10 C18 -15.80(16) . . . . ?
O40 Ba O10 C18 133.8(4) . . . . ?
O30 Ba O10 C18 -101.41(17) . . . . ?
O20 Ba O10 C18 74.70(17) . . . . ?
O31 Ba O10 C11 25.1(2) . . . . ?
O41 Ba O10 C11 167.8(2) . . . . ?
O21 Ba O10 C11 -39.8(2) . . . . ?
O11 Ba O10 C11 170.0(2) . . . . ?
O40 Ba O10 C11 -40.4(6) . . . . ?
O30 Ba O10 C11 84.4(2) . . . . ?
O20 Ba O10 C11 -99.5(2) . . . . ?
O31 Ba O11 C17 67.8(2) . . . . ?
O41 Ba O11 C17 -164.9(2) . . . . ?
O21 Ba O11 C17 -27.4(2) . . . . ?
O40 Ba O11 C17 -158.54(18) . . . . ?
O30 Ba O11 C17 115.47(19) . . . . ?
O10 Ba O11 C17 17.02(18) . . . . ?
O20 Ba O11 C17 -75.21(19) . . . . ?
O31 Ba O20 C28 9.94(18) . . . . ?
O41 Ba O20 C28 -136.46(16) . . . . ?
O21 Ba O20 C28 14.19(15) . . . . ?
O11 Ba O20 C28 156.99(16) . . . . ?
O40 Ba O20 C28 -76.08(16) . . . . ?
O30 Ba O20 C28 -103.1(3) . . . . ?
O10 Ba O20 C28 97.86(16) . . . . ?
O31 Ba O20 C21 156.59(19) . . . . ?
O41 Ba O20 C21 10.2(2) . . . . ?
O21 Ba O20 C21 160.8(2) . . . . ?
O11 Ba O20 C21 -56.4(2) . . . . ?
O40 Ba O20 C21 70.6(2) . . . . ?
O30 Ba O20 C21 43.5(4) . . . . ?
O10 Ba O20 C21 -115.5(2) . . . . ?
O31 Ba O21 C27 161.1(2) . . . . ?
O41 Ba O21 C27 33.9(2) . . . . ?
O11 Ba O21 C27 -73.7(2) . . . . ?
O40 Ba O21 C27 69.20(18) . . . . ?
O30 Ba O21 C27 153.28(17) . . . . ?
O10 Ba O21 C27 -110.71(18) . . . . ?
O20 Ba O21 C27 -15.05(17) . . . . ?
O31 Ba O30 C38 14.31(16) . . . . ?
O41 Ba O30 C38 167.41(17) . . . . ?
O21 Ba O30 C38 22.47(18) . . . . ?
O11 Ba O30 C38 -126.38(16) . . . . ?
O40 Ba O30 C38 106.65(16) . . . . ?
O10 Ba O30 C38 -67.58(16) . . . . ?
O20 Ba O30 C38 133.5(3) . . . . ?
O31 Ba O30 C31 -164.2(2) . . . . ?
O41 Ba O30 C31 -11.1(2) . . . . ?
O21 Ba O30 C31 -156.1(2) . . . . ?
O11 Ba O30 C31 55.1(2) . . . . ?
O40 Ba O30 C31 -71.9(2) . . . . ?
O10 Ba O30 C31 113.9(2) . . . . ?
O20 Ba O30 C31 -45.0(4) . . . . ?
O41 Ba O31 C37 -53.1(2) . . . . ?
O21 Ba O31 C37 171.8(2) . . . . ?
O11 Ba O31 C37 42.9(2) . . . . ?
O40 Ba O31 C37 -101.74(19) . . . . ?
O30 Ba O31 C37 -15.67(18) . . . . ?
O10 Ba O31 C37 84.65(19) . . . . ?
O20 Ba O31 C37 175.85(17) . . . . ?
O31 Ba O40 C48 141.15(17) . . . . ?
O41 Ba O40 C48 0.29(16) . . . . ?
O21 Ba O40 C48 -154.17(17) . . . . ?
O11 Ba O40 C48 -6.39(19) . . . . ?
O30 Ba O40 C48 81.17(17) . . . . ?
O10 Ba O40 C48 -153.5(4) . . . . ?
O20 Ba O40 C48 -93.92(17) . . . . ?
O31 Ba O40 C41 -27.3(2) . . . . ?
O41 Ba O40 C41 -168.2(2) . . . . ?
O21 Ba O40 C41 37.4(2) . . . . ?
O11 Ba O40 C41 -174.9(2) . . . . ?
O30 Ba O40 C41 -87.3(2) . . . . ?
O10 Ba O40 C41 38.0(5) . . . . ?
O20 Ba O40 C41 97.6(2) . . . . ?
O31 Ba O41 C47 -58.9(2) . . . . ?
O21 Ba O41 C47 42.0(2) . . . . ?
O11 Ba O41 C47 174.7(2) . . . . ?
O40 Ba O41 C47 0.52(17) . . . . ?
O30 Ba O41 C47 -91.16(18) . . . . ?
O10 Ba O41 C47 176.71(17) . . . . ?
O20 Ba O41 C47 82.82(18) . . . . ?
C18 O10 C11 C20 -143.5(2) . . . . ?
Ba O10 C11 C20 31.0(3) . . . . ?
C18 O10 C11 C19 95.7(2) . . . . ?
Ba O10 C11 C19 -89.7(3) . . . . ?
C18 O10 C11 C12 -21.5(3) . . . . ?
Ba O10 C11 C12 153.08(19) . . . . ?
C20 C11 C12 C13 138.4(3) . . . . ?
O10 C11 C12 C13 22.2(3) . . . . ?
C19 C11 C12 C13 -91.9(3) . . . . ?
C11 C12 C13 C18 -15.8(3) . . . . ?
C11 C12 C13 C14 166.2(3) . . . . ?
C18 C13 C14 C15 0.4(5) . . . . ?
C12 C13 C14 C15 178.2(3) . . . . ?
C13 C14 C15 C16 -1.1(5) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
Ba O11 C17 C18 -16.7(3) . . . . ?
Ba O11 C17 C16 164.1(2) . . . . ?
C15 C16 C17 O11 -180.0(3) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
O11 C17 C18 C13 179.1(3) . . . . ?
C16 C17 C18 C13 -1.7(4) . . . . ?
O11 C17 C18 O10 -0.7(4) . . . . ?
C16 C17 C18 O10 178.5(3) . . . . ?
C14 C13 C18 C17 1.1(5) . . . . ?
C12 C13 C18 C17 -177.3(3) . . . . ?
C14 C13 C18 O10 -179.1(3) . . . . ?
C12 C13 C18 O10 2.5(3) . . . . ?
C11 O10 C18 C17 -167.7(3) . . . . ?
Ba O10 C18 C17 16.3(3) . . . . ?
C11 O10 C18 C13 12.5(3) . . . . ?
Ba O10 C18 C13 -163.49(19) . . . . ?
C28 O20 C21 C29 -140.6(2) . . . . ?
Ba O20 C21 C29 70.8(3) . . . . ?
C28 O20 C21 C30 99.5(2) . . . . ?
Ba O20 C21 C30 -49.0(3) . . . . ?
C28 O20 C21 C22 -19.0(3) . . . . ?
Ba O20 C21 C22 -167.56(16) . . . . ?
O20 C21 C22 C23 20.1(3) . . . . ?
C29 C21 C22 C23 135.9(3) . . . . ?
C30 C21 C22 C23 -94.4(3) . . . . ?
C21 C22 C23 C28 -14.6(3) . . . . ?
C21 C22 C23 C24 168.6(3) . . . . ?
C28 C23 C24 C25 -0.3(4) . . . . ?
C22 C23 C24 C25 176.3(3) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C25 C26 C27 -0.2(5) . . . . ?
Ba O21 C27 C28 14.7(3) . . . . ?
Ba O21 C27 C26 -164.1(2) . . . . ?
C25 C26 C27 O21 179.3(3) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C24 C23 C28 C27 0.6(4) . . . . ?
C22 C23 C28 C27 -176.8(3) . . . . ?
C24 C23 C28 O20 -179.9(2) . . . . ?
C22 C23 C28 O20 2.7(3) . . . . ?
O21 C27 C28 C23 -179.5(3) . . . . ?
C26 C27 C28 C23 -0.6(4) . . . . ?
O21 C27 C28 O20 1.0(4) . . . . ?
C26 C27 C28 O20 179.9(2) . . . . ?
C21 O20 C28 C23 10.8(3) . . . . ?
Ba O20 C28 C23 165.77(18) . . . . ?
C21 O20 C28 C27 -169.7(2) . . . . ?
Ba O20 C28 C27 -14.7(3) . . . . ?
C38 O30 C31 C39 142.9(2) . . . . ?
Ba O30 C31 C39 -38.5(3) . . . . ?
C38 O30 C31 C40 -96.7(2) . . . . ?
Ba O30 C31 C40 81.9(3) . . . . ?
C38 O30 C31 C32 21.7(3) . . . . ?
Ba O30 C31 C32 -159.68(17) . . . . ?
O30 C31 C32 C33 -21.1(3) . . . . ?
C39 C31 C32 C33 -137.8(2) . . . . ?
C40 C31 C32 C33 93.2(3) . . . . ?
C31 C32 C33 C38 13.3(3) . . . . ?
C31 C32 C33 C34 -167.4(3) . . . . ?
C38 C33 C34 C35 -0.9(4) . . . . ?
C32 C33 C34 C35 179.8(3) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C34 C35 C36 C37 0.1(4) . . . . ?
Ba O31 C37 C36 -163.0(2) . . . . ?
Ba O31 C37 C38 15.6(3) . . . . ?
C35 C36 C37 O31 179.4(3) . . . . ?
C35 C36 C37 C38 0.8(4) . . . . ?
C34 C33 C38 O30 -179.0(2) . . . . ?
C32 C33 C38 O30 0.4(3) . . . . ?
C34 C33 C38 C37 1.9(4) . . . . ?
C32 C33 C38 C37 -178.7(2) . . . . ?
C31 O30 C38 C33 -14.5(3) . . . . ?
Ba O30 C38 C33 166.51(18) . . . . ?
C31 O30 C38 C37 164.6(2) . . . . ?
Ba O30 C38 C37 -14.4(3) . . . . ?
O31 C37 C38 C33 179.5(2) . . . . ?
C36 C37 C38 C33 -1.8(4) . . . . ?
O31 C37 C38 O30 0.5(4) . . . . ?
C36 C37 C38 O30 179.2(2) . . . . ?
C48 O40 C41 C50 -102.3(3) . . . . ?
Ba O40 C41 C50 67.0(3) . . . . ?
C48 O40 C41 C49 136.9(2) . . . . ?
Ba O40 C41 C49 -53.7(3) . . . . ?
C48 O40 C41 C42 16.5(3) . . . . ?
Ba O40 C41 C42 -174.23(16) . . . . ?
O40 C41 C42 C43 -16.0(3) . . . . ?
C50 C41 C42 C43 98.5(3) . . . . ?
C49 C41 C42 C43 -132.2(2) . . . . ?
C41 C42 C43 C48 10.3(3) . . . . ?
C41 C42 C43 C44 -170.8(3) . . . . ?
C48 C43 C44 C45 -1.7(4) . . . . ?
C42 C43 C44 C45 179.5(3) . . . . ?
C43 C44 C45 C46 2.0(4) . . . . ?
C44 C45 C46 C47 -0.1(4) . . . . ?
Ba O41 C47 C48 -1.3(3) . . . . ?
Ba O41 C47 C46 179.8(2) . . . . ?
C45 C46 C47 O41 177.0(3) . . . . ?
C45 C46 C47 C48 -1.9(4) . . . . ?
C44 C43 C48 O40 -178.9(2) . . . . ?
C42 C43 C48 O40 0.2(3) . . . . ?
C44 C43 C48 C47 -0.4(4) . . . . ?
C42 C43 C48 C47 178.7(3) . . . . ?
C41 O40 C48 C43 -10.9(3) . . . . ?
Ba O40 C48 C43 177.43(17) . . . . ?
C41 O40 C48 C47 170.6(2) . . . . ?
Ba O40 C48 C47 -1.1(3) . . . . ?
O41 C47 C48 C43 -176.8(2) . . . . ?
C46 C47 C48 C43 2.2(4) . . . . ?
O41 C47 C48 O40 1.6(4) . . . . ?
C46 C47 C48 O40 -179.4(2) . . . . ?
C58 O50 C51 C60 -144.3(3) . . . . ?
C58 O50 C51 C59 95.3(3) . . . . ?
C58 O50 C51 C52 -22.8(3) . . . . ?
O50 C51 C52 C53 22.3(3) . . . . ?
C60 C51 C52 C53 139.5(3) . . . . ?
C59 C51 C52 C53 -92.2(3) . . . . ?
C51 C52 C53 C58 -14.3(3) . . . . ?
C51 C52 C53 C54 167.3(3) . . . . ?
C58 C53 C54 C55 0.6(4) . . . . ?
C52 C53 C54 C55 178.8(3) . . . . ?
C53 C54 C55 C56 1.0(4) . . . . ?
C54 C55 C56 C57 -2.0(4) . . . . ?
C55 C56 C57 O51 -177.1(3) . . . . ?
C55 C56 C57 C58 1.4(4) . . . . ?
C51 O50 C58 C53 14.7(3) . . . . ?
C51 O50 C58 C57 -165.2(3) . . . . ?
C54 C53 C58 O50 178.9(3) . . . . ?
C52 C53 C58 O50 0.3(3) . . . . ?
C54 C53 C58 C57 -1.2(4) . . . . ?
C52 C53 C58 C57 -179.8(3) . . . . ?
O51 C57 C58 O50 -1.4(4) . . . . ?
C56 C57 C58 O50 -180.0(3) . . . . ?
O51 C57 C58 C53 178.7(3) . . . . ?
C56 C57 C58 C53 0.1(4) . . . . ?
C68 O60 C61 C70 -127.9(3) . . . . ?
C68 O60 C61 C69 113.4(3) . . . . ?
C68 O60 C61 C62 -6.7(3) . . . . ?
O60 C61 C62 C63 6.8(3) . . . . ?
C70 C61 C62 C63 122.8(3) . . . . ?
C69 C61 C62 C63 -108.8(3) . . . . ?
C61 C62 C63 C64 178.3(3) . . . . ?
C61 C62 C63 C68 -4.7(3) . . . . ?
C68 C63 C64 C65 1.2(4) . . . . ?
C62 C63 C64 C65 178.0(3) . . . . ?
C63 C64 C65 C66 -2.0(4) . . . . ?
C64 C65 C66 C67 1.0(4) . . . . ?
C65 C66 C67 O61 -176.7(2) . . . . ?
C65 C66 C67 C68 0.6(4) . . . . ?
C61 O60 C68 C63 4.0(3) . . . . ?
C61 O60 C68 C67 -178.5(3) . . . . ?
C64 C63 C68 O60 178.0(3) . . . . ?
C62 C63 C68 O60 0.6(3) . . . . ?
C64 C63 C68 C67 0.4(4) . . . . ?
C62 C63 C68 C67 -177.0(3) . . . . ?
O61 C67 C68 O60 -1.4(4) . . . . ?
C66 C67 C68 O60 -178.7(2) . . . . ?
O61 C67 C68 C63 176.0(2) . . . . ?
C66 C67 C68 C63 -1.4(4) . . . . ?
C78 O70 C71 C79 106.1(3) . . . . ?
C78 O70 C71 C80 -132.4(3) . . . . ?
C78 O70 C71 C72 -12.7(3) . . . . ?
O70 C71 C72 C73 12.8(3) . . . . ?
C79 C71 C72 C73 -101.3(3) . . . . ?
C80 C71 C72 C73 129.0(3) . . . . ?
C71 C72 C73 C74 173.2(3) . . . . ?
C71 C72 C73 C78 -8.7(3) . . . . ?
C78 C73 C74 C75 -1.9(4) . . . . ?
C72 C73 C74 C75 176.1(3) . . . . ?
C73 C74 C75 C76 1.9(5) . . . . ?
C74 C75 C76 C77 -0.5(4) . . . . ?
C75 C76 C77 O71 176.3(3) . . . . ?
C75 C76 C77 C78 -0.9(4) . . . . ?
C71 O70 C78 C73 7.7(3) . . . . ?
C71 O70 C78 C77 -173.4(3) . . . . ?
C74 C73 C78 O70 179.4(3) . . . . ?
C72 C73 C78 O70 1.0(3) . . . . ?
C74 C73 C78 C77 0.5(4) . . . . ?
C72 C73 C78 C77 -177.9(3) . . . . ?
O71 C77 C78 O70 4.8(4) . . . . ?
C76 C77 C78 O70 -177.9(2) . . . . ?
O71 C77 C78 C73 -176.4(3) . . . . ?
C76 C77 C78 C73 0.9(4) . . . . ?
