#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/55/4085559.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_4085559
loop_
_publ_author_name
'Izod, Keith'
'Waddell, Paul G.'
_publ_section_title
;
 Dibenzylstrontium and -barium: Simple Molecules with Complex Structures
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2726
_journal_paper_doi               10.1021/om5010868
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C29 H37 Ba1.5 O2'
_chemical_formula_sum            'C29 H37 Ba1.5 O2'
_chemical_formula_weight         623.59
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2014-09-15
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 123.613(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.5531(8)
_cell_length_b                   8.97743(15)
_cell_length_c                   26.8011(9)
_cell_measurement_reflns_used    30663
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      28.6880
_cell_measurement_theta_min      3.0260
_cell_volume                     5320.6(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_details
;
  1 omega  -20.00   84.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695   77.0000 -150.0000 104

  2 omega  -16.00   75.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695   38.0000  150.0000 91

  3 omega  -69.00  -32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695  -19.0000   90.0000 37

  4 omega  -27.00   18.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695  -19.0000   90.0000 45

  5 omega  -34.00   37.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695  -38.0000 -180.0000 71

  6 omega  -11.00   50.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695  -93.0000  -52.0000 61

  7 omega  -15.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695   38.0000   30.0000 101

  8 omega  -65.00   45.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0000  -72.0000   55.0844 110

  9 omega   43.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0000 -124.0000 -125.5069 26

 10 omega  -35.00   67.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.8289   38.0000  120.0000 102

 11 omega  -38.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.8289   57.0000  -60.0000 103

 12 omega  -23.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695   77.0000    0.0000 112

 13 omega   -4.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695  -99.0000 -180.0000 56

 14 omega   -4.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695  -99.0000 -150.0000 56

 15 omega  -16.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695   38.0000  120.0000 96

 16 omega   -4.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695  -99.0000   30.0000 56
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0141345000
_diffrn_orient_matrix_UB_12      0.0302744000
_diffrn_orient_matrix_UB_13      -0.0137158000
_diffrn_orient_matrix_UB_21      -0.0270136000
_diffrn_orient_matrix_UB_22      -0.0108624000
_diffrn_orient_matrix_UB_23      -0.0286240000
_diffrn_orient_matrix_UB_31      -0.0099888000
_diffrn_orient_matrix_UB_32      0.0721944000
_diffrn_orient_matrix_UB_33      0.0014570000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            83669
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.372
_diffrn_reflns_theta_min         2.786
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.240
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6763
_refine_ls_number_restraints     345
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0127P)²+11.3040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5781
_reflns_number_total             6763
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5010868_si_002.cif
_cod_data_source_block           compound5
_cod_depositor_comments
'Adding full bibliography for 4085558--4085559.cif.'
_cod_original_cell_volume        5320.6(3)
_cod_original_formula_sum        'C29 H37 Ba1.50 O2'
_cod_database_code               4085559
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'C29 H37 O2 Ba2'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C27A) = Uanis(C23A)
Uanis(C28A) = Uanis(C28B)
Uanis(C23A) = Uanis(C24A)
Uanis(C24A) = Uanis(C28A)
Uanis(C29) = Uanis(C29A)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H22C)=Sof(H22D)=Sof(H25C)=Sof(H25D)=Sof(H26C)=Sof(H26D)=Sof(C23B)=
 Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C27B)=Sof(H27C)=
 Sof(H27D)=Sof(C28B)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29C)=Sof(H29D)=1-FVAR(1)
 Sof(H22A)=Sof(H22B)=Sof(H25A)=Sof(H25B)=Sof(H26A)=Sof(H26B)=Sof(C29)=
 Sof(H29A)=Sof(H29B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24A)=
 Sof(H24B)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(C28A)=Sof(H28A)=Sof(H28B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C22(H22C,H22D), C25(H25A,H25B), C25(H25C,H25D), C26(H26A,
 H26B), C26(H26C,H26D), C29(H29A,H29B), C23A(H23A,H23B), C24A(H24A,H24B),
 C27A(H27A,H27B), C28A(H28A,H28B), C23B(H23C,H23D), C24B(H24C,H24D), C27B(H27C,
 H27D), C28B(H28C,H28D), C29A(H29C,H29D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.32298(2) 0.33254(2) 0.74364(2) 0.02084(4) Uani 1 1 d . . . . .
Ba2 Ba 0.5000 0.77966(2) 0.7500 0.02011(5) Uani 1 2 d S T P . .
O1 O 0.41503(7) 0.2910(2) 0.86050(7) 0.0335(4) Uani 1 1 d . . . . .
O2 O 0.25042(8) 0.3738(2) 0.62290(7) 0.0355(4) Uani 1 1 d . . . . .
C1 C 0.41944(11) 0.5238(3) 0.74309(11) 0.0262(5) Uani 1 1 d . . . . .
H1A H 0.4156(11) 0.582(3) 0.7676(12) 0.031 Uiso 1 1 d R . . . .
H1B H 0.4477(12) 0.448(3) 0.7618(11) 0.031 Uiso 1 1 d R . . . .
C2 C 0.39289(10) 0.5641(3) 0.68286(10) 0.0233(5) Uani 1 1 d . . . . .
C3 C 0.35726(11) 0.6943(3) 0.65702(12) 0.0327(6) Uani 1 1 d . . . . .
H3 H 0.3508 0.7562 0.6808 0.039 Uiso 1 1 calc R . . . .
C4 C 0.33180(12) 0.7321(3) 0.59771(13) 0.0435(7) Uani 1 1 d . . . . .
H4 H 0.3083 0.8178 0.5826 0.052 Uiso 1 1 calc R . . . .
C5 C 0.34039(13) 0.6455(4) 0.56046(12) 0.0445(7) Uani 1 1 d . . . . .
H5 H 0.3224 0.6702 0.5203 0.053 Uiso 1 1 calc R . . . .
C6 C 0.37659(13) 0.5209(3) 0.58489(12) 0.0407(7) Uani 1 1 d . . . . .
H6 H 0.3835 0.4619 0.5607 0.049 Uiso 1 1 calc R . . . .
C7 C 0.40270(11) 0.4814(3) 0.64361(12) 0.0311(6) Uani 1 1 d . . . . .
H7 H 0.4276 0.3981 0.6583 0.037 Uiso 1 1 calc R . . . .
C8 C 0.26643(12) 0.0675(3) 0.76674(12) 0.0289(5) Uani 1 1 d . . . . .
H8A H 0.2570(12) 0.135(3) 0.7858(12) 0.035 Uiso 1 1 d R . . . .
H8B H 0.3007(12) 0.008(3) 0.7878(12) 0.035 Uiso 1 1 d R . . . .
C9 C 0.22756(10) 0.0515(2) 0.70473(10) 0.0229(5) Uani 1 1 d . . . . .
C10 C 0.17411(11) 0.1375(3) 0.66893(11) 0.0307(5) Uani 1 1 d . . . . .
H10 H 0.1644 0.2087 0.6875 0.037 Uiso 1 1 calc R . . . .
C11 C 0.13608(12) 0.1191(3) 0.60764(12) 0.0387(6) Uani 1 1 d . . . . .
H11 H 0.1017 0.1784 0.5862 0.046 Uiso 1 1 calc R . . . .
C12 C 0.14784(12) 0.0150(3) 0.57752(12) 0.0371(6) Uani 1 1 d . . . . .
H12 H 0.1222 0.0039 0.5362 0.045 Uiso 1 1 calc R . . . .
C13 C 0.19894(11) -0.0725(3) 0.61066(11) 0.0328(6) Uani 1 1 d . . . . .
H13 H 0.2076 -0.1438 0.5912 0.039 Uiso 1 1 calc R . . . .
C14 C 0.23720(10) -0.0564(3) 0.67158(11) 0.0264(5) Uani 1 1 d . . . . .
H14 H 0.2708 -0.1183 0.6922 0.032 Uiso 1 1 calc R . . . .
C15 C 0.38571(11) 0.1010(3) 0.71867(12) 0.0274(5) Uani 1 1 d . . . . .
H15A H 0.3960(12) 0.174(3) 0.7002(12) 0.033 Uiso 1 1 d R . . . .
H15B H 0.3476(12) 0.054(3) 0.6931(12) 0.033 Uiso 1 1 d R . . . .
C16 C 0.43047(10) 0.0336(2) 0.77208(11) 0.0233(5) Uani 1 1 d . . . . .
C17 C 0.41954(10) -0.0943(2) 0.79654(11) 0.0241(5) Uani 1 1 d . . . . .
H17 H 0.3802 -0.1300 0.7776 0.029 Uiso 1 1 calc R . . . .
C18 C 0.46475(11) -0.1670(3) 0.84699(11) 0.0287(5) Uani 1 1 d . . . . .
H18 H 0.4549 -0.2492 0.8611 0.034 Uiso 1 1 calc R . . . .
C19 C 0.52484(11) -0.1205(3) 0.87742(11) 0.0327(6) Uani 1 1 d . . . . .
H19 H 0.5555 -0.1732 0.9101 0.039 Uiso 1 1 calc R . . . .
C20 C 0.53697(11) 0.0085(3) 0.85676(11) 0.0323(6) Uani 1 1 d . . . . .
H20 H 0.5764 0.0446 0.8773 0.039 Uiso 1 1 calc R . . . .
C21 C 0.49248(10) 0.0836(3) 0.80705(11) 0.0266(5) Uani 1 1 d . . . . .
H21 H 0.5027 0.1700 0.7955 0.032 Uiso 1 1 calc R . . . .
C22 C 0.41599(13) 0.1804(3) 0.89950(12) 0.0409(7) Uani 1 1 d . . . . .
H22A H 0.4227 0.0824 0.8890 0.049 Uiso 0.569(8) 1 calc R . . A 1
H22B H 0.3779 0.1796 0.8965 0.049 Uiso 0.569(8) 1 calc R . . A 1
H22C H 0.4056 0.0832 0.8805 0.049 Uiso 0.431(8) 1 calc R . . A 2
H22D H 0.3878 0.2055 0.9105 0.049 Uiso 0.431(8) 1 calc R . . A 2
C25 C 0.47202(12) 0.3667(3) 0.89061(12) 0.0428(7) Uani 1 1 d . . . . .
H25A H 0.4679 0.4679 0.9006 0.051 Uiso 0.569(8) 1 calc R . . A 1
H25B H 0.4880 0.3699 0.8657 0.051 Uiso 0.569(8) 1 calc R . . A 1
H25C H 0.4660 0.4731 0.8834 0.051 Uiso 0.431(8) 1 calc R . . A 2
H25D H 0.4965 0.3309 0.8765 0.051 Uiso 0.431(8) 1 calc R . . A 2
C26 C 0.25306(13) 0.2903(3) 0.57904(12) 0.0410(6) Uani 1 1 d . . . . .
H26A H 0.2402 0.1885 0.5778 0.049 Uiso 0.569(8) 1 calc R . . A 1
H26B H 0.2941 0.2888 0.5887 0.049 Uiso 0.569(8) 1 calc R . . A 1
H26C H 0.2539 0.1842 0.5862 0.049 Uiso 0.431(8) 1 calc R . . A 2
H26D H 0.2886 0.3168 0.5792 0.049 Uiso 0.431(8) 1 calc R . . A 2
C29 C 0.1984(5) 0.4719(14) 0.5931(6) 0.046(2) Uani 0.569(8) 1 d . . . A 1
H29A H 0.2113 0.5752 0.6003 0.055 Uiso 0.569(8) 1 calc R . . A 1
H29B H 0.1728 0.4549 0.6079 0.055 Uiso 0.569(8) 1 calc R . . A 1
C23A C 0.4662(3) 0.2207(9) 0.9610(3) 0.0492(9) Uani 0.569(8) 1 d . . . A 1
H23A H 0.4808 0.1353 0.9876 0.059 Uiso 0.569(8) 1 calc R . . A 1
H23B H 0.4548 0.2994 0.9777 0.059 Uiso 0.569(8) 1 calc R . . A 1
C24A C 0.5133(3) 0.2755(9) 0.9474(3) 0.0492(9) Uani 0.569(8) 1 d . . . A 1
H24A H 0.5446 0.3366 0.9796 0.059 Uiso 0.569(8) 1 calc R . . A 1
H24B H 0.5319 0.1929 0.9400 0.059 Uiso 0.569(8) 1 calc R . . A 1
C27A C 0.2116(4) 0.3649(11) 0.5197(4) 0.0492(9) Uani 0.569(8) 1 d . . . A 1
H27A H 0.1926 0.2931 0.4873 0.059 Uiso 0.569(8) 1 calc R . . A 1
H27B H 0.2329 0.4386 0.5116 0.059 Uiso 0.569(8) 1 calc R . . A 1
C28A C 0.1655(3) 0.4378(9) 0.5291(3) 0.0492(9) Uani 0.569(8) 1 d . . . A 1
H28A H 0.1495 0.5281 0.5055 0.059 Uiso 0.569(8) 1 calc R . . A 1
H28B H 0.1322 0.3703 0.5175 0.059 Uiso 0.569(8) 1 calc R . . A 1
C23B C 0.4822(4) 0.1822(12) 0.9554(4) 0.053(2) Uani 0.431(8) 1 d . . . A 2
H23C H 0.4837 0.1625 0.9918 0.064 Uiso 0.431(8) 1 calc R . . A 2
H23D H 0.5069 0.1094 0.9516 0.064 Uiso 0.431(8) 1 calc R . . A 2
C24B C 0.5019(4) 0.3347(11) 0.9549(3) 0.045(2) Uani 0.431(8) 1 d . . . A 2
H24C H 0.5455 0.3402 0.9756 0.054 Uiso 0.431(8) 1 calc R . . A 2
H24D H 0.4888 0.4037 0.9733 0.054 Uiso 0.431(8) 1 calc R . . A 2
C27B C 0.1942(4) 0.3349(12) 0.5189(4) 0.047(2) Uani 0.431(8) 1 d . . . A 2
H27C H 0.1996 0.3312 0.4860 0.056 Uiso 0.431(8) 1 calc R . . A 2
H27D H 0.1607 0.2711 0.5098 0.056 Uiso 0.431(8) 1 calc R . . A 2
C28B C 0.1846(4) 0.4916(11) 0.5314(3) 0.0492(9) Uani 0.431(8) 1 d . . . A 2
H28C H 0.2017 0.5621 0.5172 0.059 Uiso 0.431(8) 1 calc R . . A 2
H28D H 0.1418 0.5124 0.5116 0.059 Uiso 0.431(8) 1 calc R . . A 2
C29A C 0.2142(7) 0.5023(19) 0.5939(8) 0.046(2) Uani 0.431(8) 1 d . . . A 2
H29C H 0.1844 0.5123 0.6039 0.055 Uiso 0.431(8) 1 calc R . . A 2
H29D H 0.2395 0.5904 0.6082 0.055 Uiso 0.431(8) 1 calc R . . A 2
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 1 0.0190 -0.0003 -0.0002 0.9999 -0.0137 -0.0286 0.0014
0 -2 1 0.1197 -0.0016 -2.0003 1.0013 -0.0743 -0.0069 -0.1429
-2 0 1 0.0847 -1.9996 0.0001 0.9996 -0.0420 0.0254 0.0214
2 1 -2 0.1310 2.0006 1.0001 -2.0002 0.0860 -0.0077 0.0493
0 0 -1 0.0740 0.0003 0.0002 -0.9999 0.0137 0.0286 -0.0014
-1 1 2 0.1281 -0.9996 0.9997 1.9991 -0.0113 -0.0411 0.0851
3 0 -2 0.0882 2.9996 -0.0001 -1.9994 0.0698 -0.0238 -0.0329
-2 -1 0 0.1324 -2.0000 -0.9997 0.0003 -0.0585 0.0649 -0.0522
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 Ba1 C1 82.15(6) . .
O1 Ba1 C8 83.65(6) . .
O1 Ba1 C8 110.74(6) . 4_556
O1 Ba1 C9 84.75(6) . 4_556
O1 Ba1 C9 107.50(6) . .
O1 Ba1 C15 84.55(6) . .
O2 Ba1 O1 167.76(5) . .
O2 Ba1 C1 87.81(6) . .
O2 Ba1 C8 78.23(6) . 4_556
O2 Ba1 C8 104.06(6) . .
O2 Ba1 C9 79.32(6) . .
O2 Ba1 C9 104.33(6) . 4_556
O2 Ba1 C15 86.75(6) . .
C1 Ba1 C9 102.37(6) . 4_556
C1 Ba1 C9 156.10(6) . .
C8 Ba1 C1 159.32(7) . .
C8 Ba1 C1 102.65(7) 4_556 .
C8 Ba1 C8 96.390(13) . 4_556
C8 Ba1 C9 91.18(7) . 4_556
C8 Ba1 C9 94.39(7) 4_556 .
C8 Ba1 C9 26.12(6) 4_556 4_556
C8 Ba1 C9 24.94(6) . .
C9 Ba1 C9 100.30(2) 4_556 .
C15 Ba1 C1 79.49(7) . .
C15 Ba1 C8 164.69(7) . 4_556
C15 Ba1 C8 84.27(7) . .
C15 Ba1 C9 168.78(7) . 4_556
C15 Ba1 C9 79.75(6) . .
C1 Ba2 C1 83.30(10) . 2_656
C1 Ba2 C16 168.05(6) . 2_666
C1 Ba2 C16 168.05(6) 2_656 1_565
C1 Ba2 C16 95.18(6) . 1_565
C1 Ba2 C16 95.18(6) 2_656 2_666
C1 Ba2 C17 145.98(6) 2_656 1_565
C1 Ba2 C17 72.35(6) 2_656 2_666
C1 Ba2 C17 145.98(6) . 2_666
C1 Ba2 C17 72.35(6) . 1_565
C1 Ba2 C20 113.08(7) 2_656 2_666
C1 Ba2 C20 113.08(7) . 1_565
C1 Ba2 C20 124.50(7) . 2_666
C1 Ba2 C20 124.50(7) 2_656 1_565
C1 Ba2 C21 116.25(6) 2_656 2_666
C1 Ba2 C21 116.25(6) . 1_565
C1 Ba2 C21 146.83(6) 2_656 1_565
C1 Ba2 C21 146.83(6) . 2_666
C2 Ba2 C1 87.26(7) . 2_656
C2 Ba2 C1 26.44(6) . .
C2 Ba2 C1 87.26(7) 2_656 .
C2 Ba2 C1 26.44(6) 2_656 2_656
C2 Ba2 C2 101.74(9) . 2_656
C2 Ba2 C16 141.86(6) . 2_666
C2 Ba2 C16 96.66(6) . 1_565
C2 Ba2 C16 141.86(6) 2_656 1_565
C2 Ba2 C16 96.66(6) 2_656 2_666
C2 Ba2 C17 81.39(6) . 1_565
C2 Ba2 C17 81.39(6) 2_656 2_666
C2 Ba2 C17 126.42(6) . 2_666
C2 Ba2 C17 126.42(6) 2_656 1_565
C2 Ba2 C20 98.89(6) 2_656 1_565
C2 Ba2 C20 130.91(6) . 1_565
C2 Ba2 C20 98.89(6) . 2_666
C2 Ba2 C20 130.91(6) 2_656 2_666
C2 Ba2 C21 122.52(6) . 1_565
C2 Ba2 C21 122.52(6) 2_656 2_666
C2 Ba2 C21 122.87(6) 2_656 1_565
C2 Ba2 C21 122.87(6) . 2_666
C16 Ba2 C16 88.71(8) 2_666 1_565
C16 Ba2 C17 113.42(6) 2_666 1_565
C16 Ba2 C17 25.78(6) 2_666 2_666
C16 Ba2 C17 25.78(6) 1_565 1_565
C16 Ba2 C17 113.42(6) 1_565 2_666
C16 Ba2 C20 45.44(6) 2_666 2_666
C16 Ba2 C20 45.44(6) 1_565 1_565
C16 Ba2 C20 77.56(6) 1_565 2_666
C16 Ba2 C20 77.56(7) 2_666 1_565
C17 Ba2 C17 138.81(8) 2_666 1_565
C20 Ba2 C17 100.36(6) 2_666 1_565
C20 Ba2 C17 50.88(6) 1_565 1_565
C20 Ba2 C17 100.36(6) 1_565 2_666
C20 Ba2 C17 50.88(6) 2_666 2_666
C20 Ba2 C20 100.22(10) 1_565 2_666
C21 Ba2 C16 26.16(6) 1_565 1_565
C21 Ba2 C16 70.94(6) 2_666 1_565
C21 Ba2 C16 70.94(6) 1_565 2_666
C21 Ba2 C16 26.16(6) 2_666 2_666
C21 Ba2 C17 44.07(6) 1_565 1_565
C21 Ba2 C17 96.67(6) 2_666 1_565
C21 Ba2 C17 44.07(6) 2_666 2_666
C21 Ba2 C17 96.67(6) 1_565 2_666
C21 Ba2 C20 79.05(7) 2_666 1_565
C21 Ba2 C20 79.05(7) 1_565 2_666
C21 Ba2 C20 24.79(6) 2_666 2_666
C21 Ba2 C20 24.79(6) 1_565 1_565
C21 Ba2 C21 62.26(9) 1_565 2_666
C22 O1 Ba1 125.13(14) . .
C22 O1 C25 109.36(19) . .
C25 O1 Ba1 125.27(15) . .
C26 O2 Ba1 125.57(15) . .
C26 O2 C29 109.4(5) . .
C29 O2 Ba1 124.7(5) . .
C29A O2 Ba1 125.3(7) . .
C29A O2 C26 107.6(7) . .
Ba1 C1 H1A 83.7(17) . .
Ba1 C1 H1B 90.8(16) . .
Ba2 C1 Ba1 165.00(10) . .
Ba2 C1 H1A 82.8(17) . .
Ba2 C1 H1B 100.9(16) . .
H1A C1 H1B 115(2) . .
C2 C1 Ba1 104.97(15) . .
C2 C1 Ba2 76.53(13) . .
C2 C1 H1A 120.5(17) . .
C2 C1 H1B 123.4(16) . .
C1 C2 Ba2 77.03(13) . .
C1 C2 C3 123.2(2) . .
C1 C2 C7 122.3(2) . .
C3 C2 Ba2 85.28(14) . .
C3 C2 C7 114.4(2) . .
C7 C2 Ba2 105.82(14) . .
Ba2 C3 H3 85.0 . .
C2 C3 Ba2 69.10(13) . .
C2 C3 H3 118.9 . .
C4 C3 Ba2 116.18(18) . .
C4 C3 C2 122.2(3) . .
C4 C3 H3 118.9 . .
C3 C4 H4 119.3 . .
C5 C4 C3 121.5(3) . .
C5 C4 H4 119.3 . .
C4 C5 H5 121.2 . .
C4 C5 C6 117.6(3) . .
C6 C5 H5 121.2 . .
C5 C6 H6 119.0 . .
C7 C6 C5 122.1(3) . .
C7 C6 H6 119.0 . .
C2 C7 H7 119.0 . .
C6 C7 C2 122.1(3) . .
C6 C7 H7 119.0 . .
Ba1 C8 Ba1 163.50(10) . 4_546
Ba1 C8 H8A 94.1(17) 4_546 .
Ba1 C8 H8A 85.0(17) . .
Ba1 C8 H8B 96.3(17) 4_546 .
Ba1 C8 H8B 98.2(17) . .
H8A C8 H8B 121(2) . .
C9 C8 Ba1 78.25(13) . 4_546
C9 C8 Ba1 87.79(14) . .
C9 C8 H8A 118.9(17) . .
C9 C8 H8B 119.7(17) . .
Ba1 C9 Ba1 141.90(8) 4_546 .
C8 C9 Ba1 67.27(13) . .
C8 C9 Ba1 75.63(13) . 4_546
C8 C9 C10 123.5(2) . .
C8 C9 C14 122.7(2) . .
C10 C9 Ba1 97.36(14) . 4_546
C10 C9 Ba1 95.91(14) . .
C10 C9 C14 113.8(2) . .
C14 C9 Ba1 96.78(14) . 4_546
C14 C9 Ba1 110.08(14) . .
C9 C10 H10 118.8 . .
C11 C10 C9 122.5(2) . .
C11 C10 H10 118.8 . .
C10 C11 H11 119.2 . .
C12 C11 C10 121.6(2) . .
C12 C11 H11 119.2 . .
C11 C12 H12 121.0 . .
C11 C12 C13 117.9(2) . .
C13 C12 H12 121.0 . .
C12 C13 H13 119.3 . .
C14 C13 C12 121.4(2) . .
C14 C13 H13 119.3 . .
C9 C14 H14 118.6 . .
C13 C14 C9 122.8(2) . .
C13 C14 H14 118.6 . .
Ba1 C15 H15A 89.7(16) . .
Ba1 C15 H15B 88.0(16) . .
H15A C15 H15B 115(2) . .
C16 C15 Ba1 109.80(16) . .
C16 C15 H15A 120.5(16) . .
C16 C15 H15B 120.8(16) . .
C15 C16 Ba2 111.83(15) . 1_545
C15 C16 C17 123.1(2) . .
C15 C16 C21 123.3(2) . .
C17 C16 Ba2 78.24(12) . 1_545
C17 C16 C21 113.6(2) . .
C21 C16 Ba2 76.88(12) . 1_545
Ba2 C17 H17 117.0 1_545 .
C16 C17 Ba2 75.98(12) . 1_545
C16 C17 H17 118.6 . .
C18 C17 Ba2 78.99(13) . 1_545
C18 C17 C16 122.9(2) . .
C18 C17 H17 118.6 . .
Ba2 C18 H18 118.6 1_545 .
C17 C18 Ba2 76.41(14) . 1_545
C17 C18 H18 119.2 . .
C17 C18 C19 121.7(2) . .
C19 C18 Ba2 76.63(14) . 1_545
C19 C18 H18 119.2 . .
Ba2 C19 H19 114.5 1_545 .
C18 C19 Ba2 78.50(14) . 1_545
C18 C19 H19 121.4 . .
C18 C19 C20 117.2(2) . .
C20 C19 Ba2 76.55(15) . 1_545
C20 C19 H19 121.4 . .
Ba2 C20 H20 116.1 1_545 .
C19 C20 Ba2 78.37(15) . 1_545
C19 C20 H20 119.0 . .
C21 C20 Ba2 76.96(14) . 1_545
C21 C20 C19 121.9(2) . .
C21 C20 H20 119.0 . .
Ba2 C21 H21 116.5 1_545 .
C16 C21 Ba2 76.96(12) . 1_545
C16 C21 H21 118.7 . .
C20 C21 Ba2 78.25(14) . 1_545
C20 C21 C16 122.5(2) . .
C20 C21 H21 118.7 . .
O1 C22 H22A 110.4 . .
O1 C22 H22B 110.4 . .
O1 C22 H22C 110.9 . .
O1 C22 H22D 110.9 . .
O1 C22 C23A 106.6(4) . .
O1 C22 C23B 104.5(4) . .
H22A C22 H22B 108.6 . .
H22C C22 H22D 108.9 . .
C23A C22 H22A 110.4 . .
C23A C22 H22B 110.4 . .
C23B C22 H22C 110.9 . .
C23B C22 H22D 110.9 . .
O1 C25 H25A 110.8 . .
O1 C25 H25B 110.8 . .
O1 C25 H25C 110.4 . .
O1 C25 H25D 110.4 . .
O1 C25 C24A 105.0(3) . .
O1 C25 C24B 106.5(4) . .
H25A C25 H25B 108.8 . .
H25C C25 H25D 108.6 . .
C24A C25 H25A 110.8 . .
C24A C25 H25B 110.8 . .
C24B C25 H25C 110.4 . .
C24B C25 H25D 110.4 . .
O2 C26 H26A 110.3 . .
O2 C26 H26B 110.3 . .
O2 C26 H26C 111.0 . .
O2 C26 H26D 111.0 . .
O2 C26 C27A 107.2(4) . .
O2 C26 C27B 103.8(4) . .
H26A C26 H26B 108.5 . .
H26C C26 H26D 109.0 . .
C27A C26 H26A 110.3 . .
C27A C26 H26B 110.3 . .
C27B C26 H26C 111.0 . .
C27B C26 H26D 111.0 . .
O2 C29 H29A 110.4 . .
O2 C29 H29B 110.4 . .
O2 C29 C28A 106.7(8) . .
H29A C29 H29B 108.6 . .
C28A C29 H29A 110.4 . .
C28A C29 H29B 110.4 . .
C22 C23A H23A 111.9 . .
C22 C23A H23B 111.9 . .
C22 C23A C24A 99.2(5) . .
H23A C23A H23B 109.6 . .
C24A C23A H23A 111.9 . .
C24A C23A H23B 111.9 . .
C25 C24A C23A 100.0(5) . .
C25 C24A H24A 111.8 . .
C25 C24A H24B 111.8 . .
C23A C24A H24A 111.8 . .
C23A C24A H24B 111.8 . .
H24A C24A H24B 109.5 . .
C26 C27A H27A 111.4 . .
C26 C27A H27B 111.4 . .
C26 C27A C28A 101.6(6) . .
H27A C27A H27B 109.3 . .
C28A C27A H27A 111.4 . .
C28A C27A H27B 111.4 . .
C29 C28A C27A 105.6(7) . .
C29 C28A H28A 110.6 . .
C29 C28A H28B 110.6 . .
C27A C28A H28A 110.6 . .
C27A C28A H28B 110.6 . .
H28A C28A H28B 108.7 . .
C22 C23B H23C 111.2 . .
C22 C23B H23D 111.2 . .
H23C C23B H23D 109.2 . .
C24B C23B C22 102.6(6) . .
C24B C23B H23C 111.2 . .
C24B C23B H23D 111.2 . .
C25 C24B H24C 111.1 . .
C25 C24B H24D 111.1 . .
C23B C24B C25 103.3(7) . .
C23B C24B H24C 111.1 . .
C23B C24B H24D 111.1 . .
H24C C24B H24D 109.1 . .
C26 C27B H27C 111.4 . .
C26 C27B H27D 111.4 . .
H27C C27B H27D 109.2 . .
C28B C27B C26 102.0(7) . .
C28B C27B H27C 111.4 . .
C28B C27B H27D 111.4 . .
C27B C28B H28C 110.5 . .
C27B C28B H28D 110.5 . .
H28C C28B H28D 108.7 . .
C29A C28B C27B 106.2(10) . .
C29A C28B H28C 110.5 . .
C29A C28B H28D 110.5 . .
O2 C29A H29C 109.5 . .
O2 C29A H29D 109.5 . .
C28B C29A O2 110.9(12) . .
C28B C29A H29C 109.5 . .
C28B C29A H29D 109.5 . .
H29C C29A H29D 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O1 2.7289(16) .
Ba1 O2 2.7238(17) .
Ba1 C1 3.091(2) .
Ba1 C8 3.071(2) 4_556
Ba1 C8 3.054(2) .
Ba1 C9 3.309(2) .
Ba1 C9 3.104(2) 4_556
Ba1 C15 2.963(2) .
Ba2 C1 3.074(2) .
Ba2 C1 3.074(2) 2_656
Ba2 C2 3.067(2) .
Ba2 C2 3.067(2) 2_656
Ba2 C16 3.188(2) 1_565
Ba2 C16 3.188(2) 2_666
Ba2 C17 3.217(2) 1_565
Ba2 C17 3.217(2) 2_666
Ba2 C20 3.203(2) 2_666
Ba2 C20 3.203(2) 1_565
Ba2 C21 3.187(2) 2_666
Ba2 C21 3.187(2) 1_565
O1 C22 1.431(3) .
O1 C25 1.432(3) .
O2 C26 1.428(3) .
O2 C29 1.449(12) .
O2 C29A 1.425(17) .
C1 H1A 0.89(3) .
C1 H1B 0.93(3) .
C1 C2 1.405(3) .
C2 C3 1.420(3) .
C2 C7 1.424(3) .
C3 H3 0.9300 .
C3 C4 1.382(4) .
C4 H4 0.9300 .
C4 C5 1.381(4) .
C5 H5 0.9300 .
C5 C6 1.381(4) .
C6 H6 0.9300 .
C6 C7 1.369(4) .
C7 H7 0.9300 .
C8 Ba1 3.071(2) 4_546
C8 H8A 0.92(3) .
C8 H8B 0.93(3) .
C8 C9 1.396(3) .
C9 Ba1 3.104(2) 4_546
C9 C10 1.422(3) .
C9 C14 1.430(3) .
C10 H10 0.9300 .
C10 C11 1.382(4) .
C11 H11 0.9300 .
C11 C12 1.379(4) .
C12 H12 0.9300 .
C12 C13 1.383(4) .
C13 H13 0.9300 .
C13 C14 1.372(3) .
C14 H14 0.9300 .
C15 H15A 0.95(3) .
C15 H15B 0.95(3) .
C15 C16 1.394(3) .
C16 Ba2 3.188(2) 1_545
C16 C17 1.429(3) .
C16 C21 1.443(3) .
C17 Ba2 3.217(2) 1_545
C17 H17 0.9300 .
C17 C18 1.378(3) .
C18 Ba2 3.249(2) 1_545
C18 H18 0.9300 .
C18 C19 1.394(3) .
C19 Ba2 3.226(2) 1_545
C19 H19 0.9300 .
C19 C20 1.396(4) .
C20 Ba2 3.203(2) 1_545
C20 H20 0.9300 .
C20 C21 1.372(4) .
C21 Ba2 3.187(2) 1_545
C21 H21 0.9300 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 H22C 0.9700 .
C22 H22D 0.9700 .
C22 C23A 1.480(8) .
C22 C23B 1.555(9) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 H25C 0.9700 .
C25 H25D 0.9700 .
C25 C24A 1.531(7) .
C25 C24B 1.471(8) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C26 H26C 0.9700 .
C26 H26D 0.9700 .
C26 C27A 1.500(9) .
C26 C27B 1.553(10) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 C28A 1.463(13) .
C23A H23A 0.9700 .
C23A H23B 0.9700 .
C23A C24A 1.565(12) .
C24A H24A 0.9700 .
C24A H24B 0.9700 .
C27A H27A 0.9700 .
C27A H27B 0.9700 .
C27A C28A 1.527(13) .
C28A H28A 0.9700 .
C28A H28B 0.9700 .
C23B H23C 0.9700 .
C23B H23D 0.9700 .
C23B C24B 1.468(15) .
C24B H24C 0.9700 .
C24B H24D 0.9700 .
C27B H27C 0.9700 .
C27B H27D 0.9700 .
C27B C28B 1.500(16) .
C28B H28C 0.9700 .
C28B H28D 0.9700 .
C28B C29A 1.406(18) .
C29A H29C 0.9700 .
C29A H29D 0.9700 .
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_4
Ba1 O1 C22 C23A -166.7(3) . .
Ba1 O1 C22 C23B 168.8(5) . .
Ba1 O1 C25 C24A -164.2(3) . .
Ba1 O1 C25 C24B 168.1(5) . .
Ba1 O2 C26 C27A -171.8(4) . .
Ba1 O2 C26 C27B 168.0(4) . .
Ba1 O2 C29 C28A -168.4(4) . .
Ba1 C1 C2 Ba2 164.60(10) . .
Ba1 C1 C2 C3 89.2(2) . .
Ba1 C1 C2 C7 -94.7(2) . .
Ba1 C8 C9 Ba1 171.16(8) 4_546 .
Ba1 C8 C9 Ba1 -171.16(8) . 4_546
Ba1 C8 C9 C10 -81.8(2) . .
Ba1 C8 C9 C10 89.4(2) 4_546 .
Ba1 C8 C9 C14 -88.9(2) 4_546 .
Ba1 C8 C9 C14 100.0(2) . .
Ba1 C9 C10 C11 113.8(2) . .
Ba1 C9 C10 C11 -102.0(2) 4_546 .
Ba1 C9 C14 C13 -104.9(2) . .
Ba1 C9 C14 C13 102.6(2) 4_546 .
Ba1 C15 C16 Ba2 179.41(7) . 1_545
Ba1 C15 C16 C17 89.5(2) . .
Ba1 C15 C16 C21 -92.3(2) . .
Ba2 C1 C2 C3 -75.4(2) . .
Ba2 C1 C2 C7 100.7(2) . .
Ba2 C2 C3 C4 108.5(2) . .
Ba2 C2 C7 C6 -95.7(2) . .
Ba2 C3 C4 C5 80.0(3) . .
Ba2 C16 C17 C18 66.7(2) 1_545 .
Ba2 C16 C21 C20 -66.7(2) 1_545 .
Ba2 C17 C18 C19 64.6(2) 1_545 .
Ba2 C18 C19 C20 68.2(2) 1_545 .
Ba2 C19 C20 C21 66.4(2) 1_545 .
Ba2 C20 C21 C16 66.0(2) 1_545 .
O1 C22 C23A C24A -38.5(6) . .
O1 C22 C23B C24B 26.5(9) . .
O1 C25 C24A C23A -33.3(6) . .
O1 C25 C24B C23B 34.1(9) . .
O2 C26 C27A C28A -27.6(7) . .
O2 C26 C27B C28B 30.6(9) . .
O2 C29 C28A C27A -22.2(9) . .
C1 C2 C3 Ba2 71.2(2) . .
C1 C2 C3 C4 179.7(2) . .
C1 C2 C7 C6 179.8(2) . .
C2 C3 C4 C5 -0.8(4) . .
C3 C2 C7 C6 -3.7(3) . .
C3 C4 C5 C6 -1.4(4) . .
C4 C5 C6 C7 1.0(4) . .
C5 C6 C7 C2 1.8(4) . .
C7 C2 C3 Ba2 -105.24(19) . .
C7 C2 C3 C4 3.3(4) . .
C8 C9 C10 C11 -179.6(2) . .
C8 C9 C14 C13 179.8(2) . .
C9 C10 C11 C12 0.3(4) . .
C10 C9 C14 C13 1.4(3) . .
C10 C11 C12 C13 0.6(4) . .
C11 C12 C13 C14 -0.4(4) . .
C12 C13 C14 C9 -0.7(4) . .
C14 C9 C10 C11 -1.2(3) . .
C15 C16 C17 Ba2 108.5(2) . 1_545
C15 C16 C17 C18 175.2(2) . .
C15 C16 C21 Ba2 -107.7(2) . 1_545
C15 C16 C21 C20 -174.4(2) . .
C16 C17 C18 Ba2 -65.2(2) . 1_545
C16 C17 C18 C19 -0.6(4) . .
C17 C16 C21 Ba2 70.73(17) . 1_545
C17 C16 C21 C20 4.0(3) . .
C17 C18 C19 Ba2 -64.5(2) . 1_545
C17 C18 C19 C20 3.7(4) . .
C18 C19 C20 Ba2 -69.3(2) . 1_545
C18 C19 C20 C21 -2.9(4) . .
C19 C20 C21 Ba2 -67.2(2) . 1_545
C19 C20 C21 C16 -1.1(4) . .
C21 C16 C17 Ba2 -69.89(17) . 1_545
C21 C16 C17 C18 -3.2(3) . .
C22 O1 C25 C24A 10.5(4) . .
C22 O1 C25 C24B -17.2(5) . .
C22 C23A C24A C25 42.9(7) . .
C22 C23B C24B C25 -36.4(10) . .
C25 O1 C22 C23A 18.7(4) . .
C25 O1 C22 C23B -5.9(5) . .
C26 O2 C29 C28A 4.7(8) . .
C26 C27A C28A C29 30.2(9) . .
C29 O2 C26 C27A 15.1(7) . .
C29 O2 C26 C27B -5.0(7) . .
C29A O2 C26 C27A -5.5(8) . .
C29A O2 C29 C28A 93(4) . .
