#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:26:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179844 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014039.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_7014039
loop_
_publ_author_name
'Hatanpää, Timo'
'Vehkamäki, Marko'
'Mutikainen, Ilpo'
'Kansikas, Jarno'
'Ritala, Mikko'
'Leskelä, Markku'
_publ_section_title
;
 Synthesis and characterisation of cyclopentadienyl complexes of
 barium: precursors for atomic layer deposition of BaTiO3.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1181
_journal_page_last               1188
_journal_paper_doi               10.1039/b400235k
_journal_year                    2004
_chemical_formula_moiety         'C28 H48 Ba O4'
_chemical_formula_sum            'C28 H48 Ba O4'
_chemical_formula_weight         586.00
_chemical_name_systematic
;
Bis(1,2,3,4,5-pentamethylcyclopentadienyl)barium(II)triglyme
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   16.620(5)
_cell_length_b                   21.738(5)
_cell_length_c                   16.243(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      7.0
_cell_measurement_theta_min      3.0
_cell_volume                     5868(3)
_computing_cell_refinement       'TEXSAN (1993)'
_computing_data_collection       'AFC7S software (1993)'
_computing_data_reduction        'TEXSAN (1993)'
_computing_molecular_graphics    'SHELXTL-PC v. 5.03 (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5187
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  0.500
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'North etal. (1968). Acta Cryst. A24, 351-359'
_exptl_crystal_colour            prismatic
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.978
_refine_diff_density_min         -3.503
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1284P)²+6.7236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.1934
_reflns_number_gt                4142
_reflns_number_total             5187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400235k.txt
_cod_data_source_block           5
_cod_database_code               7014039
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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
Ba1 Ba 0.295823(19) 0.141313(14) 0.495224(18) 0.03226(14) Uani 1 1 d . . .
C1 C 0.2408(5) 0.0945(3) 0.3301(4) 0.061(2) Uani 1 1 d . . .
C2 C 0.2763(4) 0.0427(4) 0.3682(5) 0.059(2) Uani 1 1 d . . .
C3 C 0.2247(6) 0.0241(3) 0.4297(5) 0.067(2) Uani 1 1 d . . .
C4 C 0.1604(4) 0.0627(4) 0.4304(5) 0.067(2) Uani 1 1 d . . .
C5 C 0.1693(5) 0.1056(3) 0.3708(5) 0.063(2) Uani 1 1 d . . .
C6 C 0.2731(10) 0.1278(6) 0.2559(6) 0.142(6) Uani 1 1 d . . .
H6A H 0.2303 0.1325 0.2150 0.213 Uiso 1 1 calc R . .
H6B H 0.3175 0.1040 0.2320 0.213 Uiso 1 1 calc R . .
H6C H 0.2927 0.1684 0.2724 0.213 Uiso 1 1 calc R . .
C7 C 0.3556(6) 0.0124(6) 0.3487(8) 0.137(5) Uani 1 1 d . . .
H7A H 0.3510 -0.0321 0.3571 0.206 Uiso 1 1 calc R . .
H7B H 0.3974 0.0289 0.3852 0.206 Uiso 1 1 calc R . .
H7C H 0.3701 0.0207 0.2913 0.206 Uiso 1 1 calc R . .
C8 C 0.2326(11) -0.0337(5) 0.4821(7) 0.149(6) Uani 1 1 d . . .
H8A H 0.2069 -0.0683 0.4538 0.223 Uiso 1 1 calc R . .
H8B H 0.2063 -0.0270 0.5353 0.223 Uiso 1 1 calc R . .
H8C H 0.2897 -0.0429 0.4908 0.223 Uiso 1 1 calc R . .
C9 C 0.0860(8) 0.0579(8) 0.4878(7) 0.145(6) Uani 1 1 d . . .
H9A H 0.0375 0.0519 0.4545 0.218 Uiso 1 1 calc R . .
H9B H 0.0808 0.0959 0.5198 0.218 Uiso 1 1 calc R . .
H9C H 0.0928 0.0230 0.5252 0.218 Uiso 1 1 calc R . .
C10 C 0.1091(7) 0.1551(6) 0.3453(8) 0.154(6) Uani 1 1 d . . .
H10A H 0.0564 0.1362 0.3357 0.231 Uiso 1 1 calc R . .
H10B H 0.1277 0.1751 0.2947 0.231 Uiso 1 1 calc R . .
H10C H 0.1046 0.1858 0.3893 0.231 Uiso 1 1 calc R . .
C11 C 0.4522(4) 0.1829(3) 0.4220(4) 0.0552(19) Uani 1 1 d . . .
C12 C 0.4729(4) 0.1584(3) 0.4979(4) 0.0494(18) Uani 1 1 d . . .
C13 C 0.4478(4) 0.1992(3) 0.5602(4) 0.0425(14) Uani 1 1 d . . .
C14 C 0.4116(4) 0.2497(3) 0.5200(4) 0.0434(14) Uani 1 1 d . . .
C15 C 0.4141(4) 0.2400(3) 0.4371(4) 0.0521(17) Uani 1 1 d . . .
C16 C 0.4784(5) 0.1595(5) 0.3388(6) 0.095(3) Uani 1 1 d . . .
H16A H 0.5265 0.1819 0.3209 0.142 Uiso 1 1 calc R . .
H16B H 0.4350 0.1660 0.2988 0.142 Uiso 1 1 calc R . .
H16C H 0.4906 0.1155 0.3425 0.142 Uiso 1 1 calc R . .
C17 C 0.5184(5) 0.0986(4) 0.5106(6) 0.081(3) Uani 1 1 d . . .
H17A H 0.5712 0.1014 0.4840 0.121 Uiso 1 1 calc R . .
H17B H 0.4878 0.0646 0.4862 0.121 Uiso 1 1 calc R . .
H17C H 0.5255 0.0912 0.5696 0.121 Uiso 1 1 calc R . .
C18 C 0.4582(5) 0.1923(4) 0.6514(5) 0.069(2) Uani 1 1 d . . .
H18A H 0.4902 0.2267 0.6726 0.104 Uiso 1 1 calc R . .
H18B H 0.4859 0.1535 0.6632 0.104 Uiso 1 1 calc R . .
H18C H 0.4053 0.1923 0.6781 0.104 Uiso 1 1 calc R . .
C19 C 0.3792(5) 0.3060(3) 0.5634(6) 0.076(3) Uani 1 1 d . . .
H19A H 0.4239 0.3289 0.5881 0.114 Uiso 1 1 calc R . .
H19B H 0.3417 0.2932 0.6067 0.114 Uiso 1 1 calc R . .
H19C H 0.3511 0.3322 0.5237 0.114 Uiso 1 1 calc R . .
C20 C 0.3899(6) 0.2853(4) 0.3698(5) 0.086(3) Uani 1 1 d . . .
H20A H 0.4373 0.3087 0.3522 0.128 Uiso 1 1 calc R . .
H20B H 0.3491 0.3136 0.3912 0.128 Uiso 1 1 calc R . .
H20C H 0.3679 0.2627 0.3227 0.128 Uiso 1 1 calc R . .
C21 C 0.1793(6) 0.2860(4) 0.4435(7) 0.097(3) Uani 1 1 d . . .
H21A H 0.1856 0.3270 0.4678 0.145 Uiso 1 1 calc R . .
H21B H 0.1251 0.2821 0.4204 0.145 Uiso 1 1 calc R . .
H21C H 0.2192 0.2803 0.3998 0.145 Uiso 1 1 calc R . .
O1 O 0.1908(3) 0.2402(3) 0.5059(3) 0.0695(18) Uani 1 1 d . . .
C22 C 0.1290(5) 0.2404(5) 0.5635(7) 0.101(4) Uani 1 1 d . . .
H22A H 0.0835 0.2155 0.5424 0.121 Uiso 1 1 calc R . .
H22B H 0.1097 0.2830 0.5715 0.121 Uiso 1 1 calc R . .
C23 C 0.1556(7) 0.2153(4) 0.6424(7) 0.095(3) Uani 1 1 d . . .
H23A H 0.1936 0.2445 0.6684 0.114 Uiso 1 1 calc R . .
H23B H 0.1086 0.2109 0.6793 0.114 Uiso 1 1 calc R . .
O2 O 0.1931(3) 0.1582(3) 0.6337(3) 0.0595(13) Uani 1 1 d . . .
C24 C 0.2174(6) 0.1306(5) 0.7092(5) 0.085(3) Uani 1 1 d . . .
H24A H 0.1713 0.1296 0.7478 0.102 Uiso 1 1 calc R . .
H24B H 0.2608 0.1553 0.7345 0.102 Uiso 1 1 calc R . .
C25 C 0.2460(5) 0.0683(5) 0.6949(6) 0.089(3) Uani 1 1 d . . .
H25A H 0.2596 0.0488 0.7482 0.107 Uiso 1 1 calc R . .
H25B H 0.2028 0.0438 0.6687 0.107 Uiso 1 1 calc R . .
O3 O 0.3140(3) 0.0685(2) 0.6439(3) 0.0561(13) Uani 1 1 d . . .
C26 C 0.3601(5) 0.0125(4) 0.6499(5) 0.067(2) Uani 1 1 d . . .
H26A H 0.4005 0.0120 0.6052 0.080 Uiso 1 1 calc R . .
H26B H 0.3236 -0.0229 0.6411 0.080 Uiso 1 1 calc R . .
C27 C 0.4024(5) 0.0040(3) 0.7300(4) 0.061(2) Uani 1 1 d . . .
H27A H 0.3631 0.0047 0.7757 0.073 Uiso 1 1 calc R . .
H27B H 0.4304 -0.0362 0.7307 0.073 Uiso 1 1 calc R . .
O4 O 0.4587(3) 0.0522(3) 0.7398(4) 0.0776(17) Uani 1 1 d . . .
C28 C 0.4942(6) 0.0511(5) 0.8183(6) 0.095(3) Uani 1 1 d . . .
H28A H 0.5311 0.0860 0.8238 0.143 Uiso 1 1 calc R . .
H28B H 0.5241 0.0126 0.8253 0.143 Uiso 1 1 calc R . .
H28C H 0.4522 0.0539 0.8604 0.143 Uiso 1 1 calc R . .
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
O1 Ba1 O2 58.22(16) . . ?
O1 Ba1 O3 115.83(15) . . ?
O2 Ba1 O3 58.37(15) . . ?
O1 Ba1 C12 121.77(18) . . ?
O2 Ba1 C12 124.53(17) . . ?
O3 Ba1 C12 87.29(17) . . ?
O1 Ba1 C2 121.97(19) . . ?
O2 Ba1 C2 124.9(2) . . ?
O3 Ba1 C2 101.2(2) . . ?
C12 Ba1 C2 101.97(18) . . ?
O1 Ba1 C11 109.7(2) . . ?
O2 Ba1 C11 142.57(17) . . ?
O3 Ba1 C11 113.85(18) . . ?
C12 Ba1 C11 26.89(19) . . ?
C2 Ba1 C11 92.1(2) . . ?
O1 Ba1 C3 115.6(2) . . ?
O2 Ba1 C3 98.8(2) . . ?
O3 Ba1 C3 82.72(17) . . ?
C12 Ba1 C3 120.1(2) . . ?
C2 Ba1 C3 26.6(2) . . ?
C11 Ba1 C3 117.2(2) . . ?
O1 Ba1 C1 97.2(2) . . ?
O2 Ba1 C1 124.4(2) . . ?
O3 Ba1 C1 126.06(17) . . ?
C12 Ba1 C1 110.9(2) . . ?
C2 Ba1 C1 27.2(2) . . ?
C11 Ba1 C1 90.7(2) . . ?
C3 Ba1 C1 43.8(2) . . ?
O1 Ba1 C13 100.48(18) . . ?
O2 Ba1 C13 99.91(16) . . ?
O3 Ba1 C13 81.34(15) . . ?
C12 Ba1 C13 27.23(17) . . ?
C2 Ba1 C13 129.17(18) . . ?
C11 Ba1 C13 44.43(19) . . ?
C3 Ba1 C13 143.9(2) . . ?
C1 Ba1 C13 135.1(2) . . ?
O1 Ba1 C4 89.5(2) . . ?
O2 Ba1 C4 84.35(19) . . ?
O3 Ba1 C4 93.4(2) . . ?
C12 Ba1 C4 144.7(2) . . ?
C2 Ba1 C4 43.3(2) . . ?
C11 Ba1 C4 132.8(2) . . ?
C3 Ba1 C4 26.1(2) . . ?
C1 Ba1 C4 43.2(2) . . ?
C13 Ba1 C4 170.0(2) . . ?
O1 Ba1 C5 78.60(18) . . ?
O2 Ba1 C5 98.3(2) . . ?
O3 Ba1 C5 119.3(2) . . ?
C12 Ba1 C5 137.2(2) . . ?
C2 Ba1 C5 43.84(18) . . ?
C11 Ba1 C5 114.6(2) . . ?
C3 Ba1 C5 43.2(2) . . ?
C1 Ba1 C5 26.5(2) . . ?
C13 Ba1 C5 157.8(2) . . ?
C4 Ba1 C5 25.9(2) . . ?
O1 Ba1 C15 83.13(19) . . ?
O2 Ba1 C15 122.58(18) . . ?
O3 Ba1 C15 124.90(16) . . ?
C12 Ba1 C15 43.90(19) . . ?
C2 Ba1 C15 111.0(2) . . ?
C11 Ba1 C15 26.98(19) . . ?
C3 Ba1 C15 137.6(2) . . ?
C1 Ba1 C15 99.0(2) . . ?
C13 Ba1 C15 43.63(18) . . ?
C4 Ba1 C15 140.3(2) . . ?
C5 Ba1 C15 114.9(2) . . ?
O1 Ba1 C14 77.97(19) . . ?
O2 Ba1 C14 99.97(16) . . ?
O3 Ba1 C14 104.13(16) . . ?
C12 Ba1 C14 43.95(18) . . ?
C2 Ba1 C14 135.1(2) . . ?
C11 Ba1 C14 43.67(17) . . ?
C3 Ba1 C14 160.8(2) . . ?
C1 Ba1 C14 124.52(19) . . ?
C13 Ba1 C14 26.82(17) . . ?
C4 Ba1 C14 161.6(2) . . ?
C5 Ba1 C14 136.2(2) . . ?
C15 Ba1 C14 25.71(17) . . ?
C5 C1 C2 106.8(7) . . ?
C5 C1 C6 127.4(10) . . ?
C2 C1 C6 125.7(10) . . ?
C5 C1 Ba1 77.0(4) . . ?
C2 C1 Ba1 75.7(4) . . ?
C6 C1 Ba1 116.2(5) . . ?
C3 C2 C1 107.0(6) . . ?
C3 C2 C7 124.6(10) . . ?
C1 C2 C7 128.4(10) . . ?
C3 C2 Ba1 77.2(4) . . ?
C1 C2 Ba1 77.1(4) . . ?
C7 C2 Ba1 111.2(5) . . ?
C4 C3 C2 108.3(7) . . ?
C4 C3 C8 125.0(11) . . ?
C2 C3 C8 126.4(11) . . ?
C4 C3 Ba1 77.4(4) . . ?
C2 C3 Ba1 76.2(4) . . ?
C8 C3 Ba1 117.9(5) . . ?
C5 C4 C3 109.6(7) . . ?
C5 C4 C9 124.3(10) . . ?
C3 C4 C9 126.2(10) . . ?
C5 C4 Ba1 77.1(4) . . ?
C3 C4 Ba1 76.5(4) . . ?
C9 C4 Ba1 115.0(5) . . ?
C4 C5 C1 108.4(7) . . ?
C4 C5 C10 127.5(10) . . ?
C1 C5 C10 123.8(9) . . ?
C4 C5 Ba1 77.0(4) . . ?
C1 C5 Ba1 76.5(4) . . ?
C10 C5 Ba1 117.2(5) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 107.1(6) . . ?
C12 C11 C16 126.5(8) . . ?
C15 C11 C16 125.5(8) . . ?
C12 C11 Ba1 75.3(4) . . ?
C15 C11 Ba1 78.9(4) . . ?
C16 C11 Ba1 120.2(4) . . ?
C11 C12 C13 108.8(6) . . ?
C11 C12 C17 125.0(7) . . ?
C13 C12 C17 126.2(7) . . ?
C11 C12 Ba1 77.8(4) . . ?
C13 C12 Ba1 78.2(4) . . ?
C17 C12 Ba1 112.9(5) . . ?
C12 C13 C14 106.5(6) . . ?
C12 C13 C18 127.7(7) . . ?
C14 C13 C18 125.7(6) . . ?
C12 C13 Ba1 74.5(4) . . ?
C14 C13 Ba1 78.7(4) . . ?
C18 C13 Ba1 113.6(4) . . ?
C15 C14 C13 108.9(6) . . ?
C15 C14 C19 126.7(7) . . ?
C13 C14 C19 124.4(7) . . ?
C15 C14 Ba1 76.7(4) . . ?
C13 C14 Ba1 74.4(4) . . ?
C19 C14 Ba1 117.3(4) . . ?
C14 C15 C11 108.7(6) . . ?
C14 C15 C20 126.8(7) . . ?
C11 C15 C20 124.1(7) . . ?
C14 C15 Ba1 77.5(4) . . ?
C11 C15 Ba1 74.1(4) . . ?
C20 C15 Ba1 120.3(5) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 O1 C21 112.1(7) . . ?
C22 O1 Ba1 120.6(5) . . ?
C21 O1 Ba1 125.3(5) . . ?
O1 C22 C23 111.5(7) . . ?
O1 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
O1 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
O2 C23 C22 112.2(8) . . ?
O2 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
O2 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 O2 C24 114.5(7) . . ?
C23 O2 Ba1 117.5(5) . . ?
C24 O2 Ba1 117.1(5) . . ?
O2 C24 C25 110.4(7) . . ?
O2 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
O2 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
O3 C25 C24 110.8(8) . . ?
O3 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 O3 C26 112.7(6) . . ?
C25 O3 Ba1 114.1(4) . . ?
C26 O3 Ba1 124.9(4) . . ?
O3 C26 C27 114.5(7) . . ?
O3 C26 H26A 108.6 . . ?
C27 C26 H26A 108.6 . . ?
O3 C26 H26B 108.6 . . ?
C27 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
O4 C27 C26 108.6(6) . . ?
O4 C27 H27A 110.0 . . ?
C26 C27 H27A 110.0 . . ?
O4 C27 H27B 110.0 . . ?
C26 C27 H27B 110.0 . . ?
H27A C27 H27B 108.3 . . ?
C28 O4 C27 111.6(6) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
Ba1 O1 2.775(5) . ?
Ba1 O2 2.848(5) . ?
Ba1 O3 2.903(5) . ?
Ba1 C12 2.967(7) . ?
Ba1 C2 2.993(6) . ?
Ba1 C11 2.998(6) . ?
Ba1 C3 3.005(6) . ?
Ba1 C1 3.012(7) . ?
Ba1 C13 3.014(6) . ?
Ba1 C4 3.016(7) . ?
Ba1 C5 3.018(7) . ?
Ba1 C15 3.059(6) . ?
Ba1 C14 3.068(6) . ?
C1 C5 1.382(11) . ?
C1 C2 1.414(11) . ?
C1 C6 1.505(12) . ?
C2 C3 1.378(11) . ?
C2 C7 1.508(11) . ?
C3 C4 1.359(11) . ?
C3 C8 1.522(12) . ?
C4 C5 1.352(11) . ?
C4 C9 1.551(13) . ?
C5 C10 1.526(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.387(10) . ?
C11 C15 1.414(10) . ?
C11 C16 1.509(10) . ?
C12 C13 1.409(9) . ?
C12 C17 1.517(10) . ?
C13 C14 1.411(9) . ?
C13 C18 1.500(9) . ?
C14 C15 1.363(9) . ?
C14 C19 1.512(10) . ?
C15 C20 1.526(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O1 1.433(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O1 C22 1.388(10) . ?
C22 C23 1.462(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O2 1.395(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
O2 C24 1.424(11) . ?
C24 C25 1.453(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O3 1.401(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
O3 C26 1.443(9) . ?
C26 C27 1.489(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O4 1.414(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
O4 C28 1.404(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
