#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:08:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179828 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/24/7012471.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_7012471
loop_
_publ_author_name
'Guo Dong'
'Zhang Bing-guang'
'Duan Chun-ying'
'Cao Xin'
'Meng Qing-jin'
_publ_section_title
;
 A novel ferrocene--barium sandwich sheet-shaped coordination polymer
 and its solid-state electrochemistry
;
_journal_issue                   3
_journal_name_full               'Dalton Trans.'
_journal_page_first              282
_journal_page_last               284
_journal_paper_doi               10.1039/b211201a
_journal_year                    2003
_chemical_formula_sum            'C12 H10 Ba Fe N0 O5'
_chemical_formula_weight         427.39
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 95.279(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7515(10)
_cell_length_b                   9.9781(13)
_cell_length_c                   15.082(2)
_cell_measurement_reflns_used    2114
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.71
_cell_volume                     1161.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3522
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    4.631
_exptl_absorpt_correction_T_max  0.3775
_exptl_absorpt_correction_T_min  0.2502
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.425
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0392P)²+1.0555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                1309
_reflns_number_total             1438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211201a.txt
_cod_data_source_block           compound_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        1161.5(3)
_cod_original_sg_symbol_H-M      'C2/m  '
_cod_database_code               7012471
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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 0.23945(3) 0.5000 0.440241(16) 0.02672(7) Uani 1 2 d S . .
Fe1 Fe 0.31287(7) 0.5000 0.82897(4) 0.02124(13) Uani 1 2 d S . .
O1 O 0.4329(5) 0.4150(5) 0.5956(3) 0.0287(10) Uani 0.50 1 d P . .
O2 O 0.2735(3) 0.2449(2) 0.64322(14) 0.0357(6) Uani 1 1 d . . .
O3 O 0.0986(5) 0.5862(5) 0.5988(3) 0.0295(10) Uani 0.50 1 d P . .
C1 C 0.3762(7) 0.3430(6) 0.6559(4) 0.0228(12) Uani 0.50 1 d P . .
C2 C 0.4381(7) 0.3737(6) 0.7497(3) 0.0201(12) Uani 0.50 1 d P . .
C3 C 0.5483(5) 0.5000 0.7797(3) 0.0371(12) Uani 1 2 d S . .
H3A H 0.5907 0.5666 0.7413 0.045 Uiso 0.50 1 d PR . .
C4 C 0.5700(6) 0.5000 0.8738(3) 0.0507(16) Uani 1 2 d S . .
H4A H 0.6309 0.5645 0.9122 0.061 Uiso 0.50 1 d PR . .
C5 C 0.4707(8) 0.3671(6) 0.9024(4) 0.0295(14) Uani 0.50 1 d P . .
H5A H 0.4571 0.3407 0.9625 0.035 Uiso 0.50 1 d PR . .
C6 C 0.3897(7) 0.3025(6) 0.8239(4) 0.0266(13) Uani 0.50 1 d P . .
H6A H 0.3151 0.2256 0.8223 0.032 Uiso 0.50 1 d PR . .
C10 C 0.0768(6) 0.5000 0.8790(3) 0.0472(15) Uani 1 2 d S . .
H10A H 0.0336 0.4345 0.9180 0.057 Uiso 0.50 1 d PR . .
C9 C 0.0576(6) 0.5000 0.7844(3) 0.0395(13) Uani 1 2 d S . .
H9A H -0.0015 0.4336 0.7469 0.047 Uiso 0.50 1 d PR . .
C8 C 0.1528(7) 0.6254(6) 0.7531(4) 0.0213(12) Uani 0.50 1 d P . .
C12 C 0.2333(8) 0.6940(6) 0.8280(4) 0.0276(14) Uani 0.50 1 d P . .
H12A H 0.3060 0.7718 0.8270 0.033 Uiso 0.50 1 d PR . .
C11 C 0.1846(8) 0.6261(7) 0.9064(4) 0.0345(16) Uani 0.50 1 d P . .
H11A H 0.2237 0.6497 0.9666 0.041 Uiso 0.50 1 d PR . .
C7 C 0.1772(7) 0.6593(6) 0.6590(4) 0.0236(13) Uani 0.50 1 d P . .
O2W O 0.0000 0.3352(7) 0.5000 0.066(2) Uani 0.50 2 d SP . .
H1WA H -0.0241 0.2560 0.4734 0.079 Uiso 1 1 d R . .
O1W O 0.5000 0.6692(7) 0.5000 0.073(3) Uani 0.50 2 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2W Ba1 O2W 75.2(2) . 5_566 ?
O2W Ba1 O1W 141.30(5) . . ?
O2W Ba1 O1W 91.36(13) 5_566 . ?
O2W Ba1 O1W 91.36(13) . 5_666 ?
O2W Ba1 O1W 141.30(5) 5_566 5_666 ?
O1W Ba1 O1W 76.7(2) . 5_666 ?
O2W Ba1 O2 67.24(12) . 7_556 ?
O2W Ba1 O2 134.32(11) 5_566 7_556 ?
O1W Ba1 O2 134.30(10) . 7_556 ?
O1W Ba1 O2 66.08(11) 5_666 7_556 ?
O2W Ba1 O2 134.32(11) . 4_556 ?
O2W Ba1 O2 67.24(12) 5_566 4_556 ?
O1W Ba1 O2 66.08(11) . 4_556 ?
O1W Ba1 O2 134.30(10) 5_666 4_556 ?
O2 Ba1 O2 125.69(10) 7_556 4_556 ?
O2W Ba1 O3 38.23(10) . 5_566 ?
O2W Ba1 O3 66.01(13) 5_566 5_566 ?
O1W Ba1 O3 157.21(14) . 5_566 ?
O1W Ba1 O3 122.45(14) 5_666 5_566 ?
O2 Ba1 O3 68.42(10) 7_556 5_566 ?
O2 Ba1 O3 100.66(10) 4_556 5_566 ?
O2W Ba1 O3 66.01(13) . 2_556 ?
O2W Ba1 O3 38.23(10) 5_566 2_556 ?
O1W Ba1 O3 122.45(14) . 2_556 ?
O1W Ba1 O3 157.21(14) 5_666 2_556 ?
O2 Ba1 O3 100.66(10) 7_556 2_556 ?
O2 Ba1 O3 68.42(10) 4_556 2_556 ?
O3 Ba1 O3 36.19(19) 5_566 2_556 ?
O2W Ba1 O1 157.11(14) . 5_666 ?
O2W Ba1 O1 123.27(14) 5_566 5_666 ?
O1W Ba1 O1 37.89(10) . 5_666 ?
O1W Ba1 O1 65.79(13) 5_666 5_666 ?
O2 Ba1 O1 100.27(10) 7_556 5_666 ?
O2 Ba1 O1 68.57(10) 4_556 5_666 ?
O3 Ba1 O1 156.62(12) 5_566 5_666 ?
O3 Ba1 O1 136.73(13) 2_556 5_666 ?
O2W Ba1 O1 123.27(14) . 2_656 ?
O2W Ba1 O1 157.11(14) 5_566 2_656 ?
O1W Ba1 O1 65.79(13) . 2_656 ?
O1W Ba1 O1 37.89(10) 5_666 2_656 ?
O2 Ba1 O1 68.57(10) 7_556 2_656 ?
O2 Ba1 O1 100.27(10) 4_556 2_656 ?
O3 Ba1 O1 136.73(13) 5_566 2_656 ?
O3 Ba1 O1 156.62(12) 2_556 2_656 ?
O1 Ba1 O1 35.58(18) 5_666 2_656 ?
O2W Ba1 O1 103.76(9) . 6_565 ?
O2W Ba1 O1 82.39(9) 5_566 6_565 ?
O1W Ba1 O1 37.76(10) . 6_565 ?
O1W Ba1 O1 65.55(13) 5_666 6_565 ?
O2 Ba1 O1 130.43(10) 7_556 6_565 ?
O2 Ba1 O1 96.21(10) 4_556 6_565 ?
O3 Ba1 O1 134.16(11) 5_566 6_565 ?
O3 Ba1 O1 120.54(12) 2_556 6_565 ?
O1 Ba1 O1 68.92(14) 5_666 6_565 ?
O1 Ba1 O1 79.97(13) 2_656 6_565 ?
O2W Ba1 O1 82.39(9) . . ?
O2W Ba1 O1 103.76(9) 5_566 . ?
O1W Ba1 O1 65.55(13) . . ?
O1W Ba1 O1 37.76(10) 5_666 . ?
O2 Ba1 O1 96.21(10) 7_556 . ?
O2 Ba1 O1 130.43(10) 4_556 . ?
O3 Ba1 O1 120.54(12) 5_566 . ?
O3 Ba1 O1 134.16(11) 2_556 . ?
O1 Ba1 O1 79.97(13) 5_666 . ?
O1 Ba1 O1 68.92(14) 2_656 . ?
O1 Ba1 O1 35.35(18) 6_565 . ?
C9 Fe1 C12 73.25(17) . 6_565 ?
C9 Fe1 C12 73.25(17) . . ?
C12 Fe1 C12 144.7(4) 6_565 . ?
C9 Fe1 C3 139.42(19) . . ?
C12 Fe1 C3 106.23(18) 6_565 . ?
C12 Fe1 C3 106.23(18) . . ?
C9 Fe1 C11 71.2(2) . . ?
C12 Fe1 C11 115.4(3) 6_565 . ?
C12 Fe1 C11 41.5(3) . . ?
C3 Fe1 C11 135.4(2) . . ?
C9 Fe1 C11 71.2(2) . 6_565 ?
C12 Fe1 C11 41.5(3) 6_565 6_565 ?
C12 Fe1 C11 115.4(3) . 6_565 ?
C3 Fe1 C11 135.4(2) . 6_565 ?
C11 Fe1 C11 76.3(4) . 6_565 ?
C9 Fe1 C8 44.75(17) . 6_565 ?
C12 Fe1 C8 40.7(2) 6_565 6_565 ?
C12 Fe1 C8 114.4(2) . 6_565 ?
C3 Fe1 C8 108.37(18) . 6_565 ?
C11 Fe1 C8 113.4(2) . 6_565 ?
C11 Fe1 C8 68.8(2) 6_565 6_565 ?
C9 Fe1 C8 44.75(17) . . ?
C12 Fe1 C8 114.4(2) 6_565 . ?
C12 Fe1 C8 40.7(2) . . ?
C3 Fe1 C8 108.37(18) . . ?
C11 Fe1 C8 68.8(2) . . ?
C11 Fe1 C8 113.4(2) 6_565 . ?
C8 Fe1 C8 75.7(3) 6_565 . ?
C9 Fe1 C10 40.82(19) . . ?
C12 Fe1 C10 73.80(18) 6_565 . ?
C12 Fe1 C10 73.80(18) . . ?
C3 Fe1 C10 179.8(2) . . ?
C11 Fe1 C10 44.5(2) . . ?
C11 Fe1 C10 44.5(2) 6_565 . ?
C8 Fe1 C10 71.81(19) 6_565 . ?
C8 Fe1 C10 71.81(19) . . ?
C9 Fe1 C2 107.92(18) . 6_565 ?
C12 Fe1 C2 138.1(2) 6_565 6_565 ?
C12 Fe1 C2 64.4(2) . 6_565 ?
C3 Fe1 C2 45.18(16) . 6_565 ?
C11 Fe1 C2 103.7(3) . 6_565 ?
C11 Fe1 C2 179.0(2) 6_565 6_565 ?
C8 Fe1 C2 110.3(2) 6_565 6_565 ?
C8 Fe1 C2 65.8(2) . 6_565 ?
C10 Fe1 C2 134.94(17) . 6_565 ?
C9 Fe1 C2 107.92(18) . . ?
C12 Fe1 C2 64.4(2) 6_565 . ?
C12 Fe1 C2 138.1(2) . . ?
C3 Fe1 C2 45.18(16) . . ?
C11 Fe1 C2 179.0(2) . . ?
C11 Fe1 C2 103.7(3) 6_565 . ?
C8 Fe1 C2 65.8(2) 6_565 . ?
C8 Fe1 C2 110.3(2) . . ?
C10 Fe1 C2 134.94(17) . . ?
C2 Fe1 C2 76.2(3) 6_565 . ?
C9 Fe1 C4 180.0(2) . . ?
C12 Fe1 C4 106.75(17) 6_565 . ?
C12 Fe1 C4 106.75(17) . . ?
C3 Fe1 C4 40.59(19) . . ?
C11 Fe1 C4 108.8(2) . . ?
C11 Fe1 C4 108.8(2) 6_565 . ?
C8 Fe1 C4 135.26(17) 6_565 . ?
C8 Fe1 C4 135.26(17) . . ?
C10 Fe1 C4 139.2(2) . . ?
C2 Fe1 C4 72.09(18) 6_565 . ?
C2 Fe1 C4 72.09(18) . . ?
C1 O1 O1 124.5(3) . 6_565 ?
C1 O1 O1W 117.3(4) . 5_666 ?
O1 O1 O1W 118.0(2) 6_565 5_666 ?
C1 O1 Ba1 134.1(3) . 5_666 ?
O1 O1 Ba1 72.21(9) 6_565 5_666 ?
O1W O1 Ba1 69.36(17) 5_666 5_666 ?
C1 O1 Ba1 125.3(3) . . ?
O1 O1 Ba1 72.33(9) 6_565 . ?
O1W O1 Ba1 68.90(17) 5_666 . ?
Ba1 O1 Ba1 100.03(13) 5_666 . ?
C7 O2 C1 76.0(4) 6_565 . ?
C7 O2 Ba1 140.5(3) 6_565 7_556 ?
C1 O2 Ba1 138.9(3) . 7_556 ?
C7 O3 O3 124.9(3) . 6_565 ?
C7 O3 O2W 118.8(4) . 5_566 ?
O3 O3 O2W 116.0(2) 6_565 5_566 ?
C7 O3 Ba1 135.2(3) . 5_566 ?
O3 O3 Ba1 71.90(9) 6_565 5_566 ?
O2W O3 Ba1 68.67(16) 5_566 5_566 ?
C7 O3 Ba1 125.1(3) . . ?
O3 O3 Ba1 72.44(9) 6_565 . ?
O2W O3 Ba1 66.54(17) 5_566 . ?
Ba1 O3 Ba1 98.97(12) 5_566 . ?
O2 C1 O1 125.8(5) . . ?
O2 C1 C2 116.6(5) . . ?
O1 C1 C2 117.6(5) . . ?
O2 C1 C7 51.6(3) . 6_565 ?
O1 C1 C7 116.3(5) . 6_565 ?
C2 C1 C7 102.1(4) . 6_565 ?
C6 C2 C1 124.6(5) . . ?
C6 C2 C3 110.8(4) . . ?
C1 C2 C3 124.2(4) . . ?
C6 C2 Fe1 70.7(3) . . ?
C1 C2 Fe1 123.8(4) . . ?
C3 C2 Fe1 67.1(2) . . ?
C4 C3 C2 107.5(3) . . ?
C4 C3 C2 107.5(3) . 6_565 ?
C2 C3 C2 107.2(5) . 6_565 ?
C4 C3 Fe1 70.2(3) . . ?
C2 C3 Fe1 67.7(2) . . ?
C2 C3 Fe1 67.7(2) 6_565 . ?
C4 C3 H3A 126.2 . . ?
C2 C3 H3A 126.2 . . ?
C2 C3 H3A 58.4 6_565 . ?
Fe1 C3 H3A 126.1 . . ?
C3 C4 C5 104.6(3) . . ?
C3 C4 C5 104.6(3) . 6_565 ?
C5 C4 C5 110.8(5) . 6_565 ?
C3 C4 Fe1 69.2(3) . . ?
C5 C4 Fe1 67.3(3) . . ?
C5 C4 Fe1 67.3(3) 6_565 . ?
C3 C4 H4A 127.7 . . ?
C5 C4 H4A 127.7 . . ?
C5 C4 H4A 60.5 6_565 . ?
Fe1 C4 H4A 127.6 . . ?
C6 C5 C4 109.4(5) . . ?
C6 C5 Fe1 69.7(3) . . ?
C4 C5 Fe1 66.5(3) . . ?
C6 C5 H5A 125.2 . . ?
C4 C5 H5A 125.1 . . ?
Fe1 C5 H5A 125.0 . . ?
C12 C6 C2 111.4(5) 6_565 . ?
C12 C6 C5 107.8(5) 6_565 . ?
C2 C6 C5 107.4(5) . . ?
C12 C6 Fe1 71.3(4) 6_565 . ?
C2 C6 Fe1 69.2(3) . . ?
C5 C6 Fe1 69.3(3) . . ?
C12 C6 H6A 54.9 6_565 . ?
C2 C6 H6A 126.0 . . ?
C5 C6 H6A 126.6 . . ?
Fe1 C6 H6A 126.1 . . ?
C9 C10 C11 105.8(3) . . ?
C9 C10 C11 105.8(3) . 6_565 ?
C11 C10 C11 109.0(5) . 6_565 ?
C9 C10 Fe1 69.1(3) . . ?
C11 C10 Fe1 67.6(3) . . ?
C11 C10 Fe1 67.6(3) 6_565 . ?
C9 C10 H10A 127.2 . . ?
C11 C10 H10A 127.0 . . ?
C11 C10 H10A 59.5 6_565 . ?
Fe1 C10 H10A 127.0 . . ?
C10 C9 C8 107.3(3) . . ?
C10 C9 C8 107.3(3) . 6_565 ?
C8 C9 C8 107.8(5) . 6_565 ?
C10 C9 Fe1 70.0(3) . . ?
C8 C9 Fe1 67.9(2) . . ?
C8 C9 Fe1 67.9(2) 6_565 . ?
C10 C9 H9A 126.3 . . ?
C8 C9 H9A 126.3 . . ?
C8 C9 H9A 58.5 6_565 . ?
Fe1 C9 H9A 126.4 . . ?
C12 C8 C7 124.4(5) . . ?
C12 C8 C9 109.5(5) . . ?
C7 C8 C9 125.6(5) . . ?
C12 C8 Fe1 69.4(3) . . ?
C7 C8 Fe1 123.5(4) . . ?
C9 C8 Fe1 67.4(3) . . ?
C6 C12 C8 109.9(5) 6_565 . ?
C6 C12 C11 113.0(6) 6_565 . ?
C8 C12 C11 107.3(5) . . ?
C6 C12 Fe1 74.1(4) 6_565 . ?
C8 C12 Fe1 69.9(3) . . ?
C11 C12 Fe1 69.4(4) . . ?
C6 C12 H12A 52.3 6_565 . ?
C8 C12 H12A 126.4 . . ?
C11 C12 H12A 126.2 . . ?
Fe1 C12 H12A 126.3 . . ?
C12 C11 C10 109.8(5) . . ?
C12 C11 Fe1 69.0(3) . . ?
C10 C11 Fe1 67.9(3) . . ?
C12 C11 H11A 125.2 . . ?
C10 C11 H11A 124.6 . . ?
Fe1 C11 H11A 124.4 . . ?
O2 C7 O3 123.8(5) 6_565 . ?
O2 C7 C8 119.2(5) 6_565 . ?
O3 C7 C8 117.1(5) . . ?
O2 C7 C1 52.5(3) 6_565 6_565 ?
O3 C7 C1 112.4(5) . 6_565 ?
C8 C7 C1 103.9(4) . 6_565 ?
O1W O2W O3 116.0(2) 3_445 5_566 ?
O1W O2W O3 116.0(2) 3_445 6_565 ?
O3 O2W O3 128.1(5) 5_566 6_565 ?
O1W O2W Ba1 127.59(12) 3_445 . ?
O3 O2W Ba1 73.1(2) 5_566 . ?
O3 O2W Ba1 75.9(2) 6_565 . ?
O1W O2W Ba1 127.59(12) 3_445 5_566 ?
O3 O2W Ba1 75.9(2) 5_566 5_566 ?
O3 O2W Ba1 73.1(2) 6_565 5_566 ?
Ba1 O2W Ba1 104.8(2) . 5_566 ?
O1W O2W H1WA 28.4 3_445 . ?
O3 O2W H1WA 87.6 5_566 . ?
O3 O2W H1WA 144.3 6_565 . ?
Ba1 O2W H1WA 120.6 . . ?
Ba1 O2W H1WA 124.4 5_566 . ?
O2W O1W O1 118.0(2) 3 5_666 ?
O2W O1W O1 118.0(2) 3 6_565 ?
O1 O1W O1 123.9(5) 5_666 6_565 ?
O2W O1W Ba1 128.34(11) 3 . ?
O1 O1W Ba1 72.7(2) 5_666 . ?
O1 O1W Ba1 73.3(2) 6_565 . ?
O2W O1W Ba1 128.34(11) 3 5_666 ?
O1 O1W Ba1 73.3(2) 5_666 5_666 ?
O1 O1W Ba1 72.7(2) 6_565 5_666 ?
Ba1 O1W Ba1 103.3(2) . 5_666 ?
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 O2W 2.696(4) . ?
Ba1 O2W 2.696(4) 5_566 ?
Ba1 O1W 2.721(4) . ?
Ba1 O1W 2.721(4) 5_666 ?
Ba1 O2 2.746(2) 7_556 ?
Ba1 O2 2.746(2) 4_556 ?
Ba1 O3 2.769(4) 5_566 ?
Ba1 O3 2.769(4) 2_556 ?
Ba1 O1 2.777(4) 5_666 ?
Ba1 O1 2.777(4) 2_656 ?
Ba1 O1 2.795(4) 6_565 ?
Ba1 O1 2.795(4) . ?
Fe1 C9 2.030(4) . ?
Fe1 C12 2.031(6) 6_565 ?
Fe1 C12 2.031(6) . ?
Fe1 C3 2.032(4) . ?
Fe1 C11 2.037(6) . ?
Fe1 C11 2.037(6) 6_565 ?
Fe1 C8 2.038(5) 6_565 ?
Fe1 C8 2.038(5) . ?
Fe1 C10 2.042(5) . ?
Fe1 C2 2.042(5) 6_565 ?
Fe1 C2 2.042(5) . ?
Fe1 C4 2.045(5) . ?
O1 C1 1.269(7) . ?
O1 O1 1.697(9) 6_565 ?
O1 O1W 1.786(5) 5_666 ?
O1 Ba1 2.777(4) 5_666 ?
O2 C7 1.249(6) 6_565 ?
O2 C1 1.265(6) . ?
O2 Ba1 2.746(2) 7_556 ?
O3 C7 1.276(7) . ?
O3 O3 1.720(9) 6_565 ?
O3 O2W 1.791(5) 5_566 ?
O3 Ba1 2.769(4) 5_566 ?
C1 C2 1.484(7) . ?
C1 C7 1.548(7) 6_565 ?
C2 C6 1.405(8) . ?
C2 C3 1.565(6) . ?
C3 C4 1.414(7) . ?
C3 C2 1.565(6) 6_565 ?
C3 H3A 0.9599 . ?
C4 C5 1.611(7) . ?
C4 C5 1.611(7) 6_565 ?
C4 H4A 0.9600 . ?
C5 C6 1.440(8) . ?
C5 H5A 0.9601 . ?
C6 C12 1.220(8) 6_565 ?
C6 H6A 0.9600 . ?
C10 C9 1.420(7) . ?
C10 C11 1.546(7) . ?
C10 C11 1.546(7) 6_565 ?
C10 H10A 0.9599 . ?
C9 C8 1.549(6) . ?
C9 C8 1.549(6) 6_565 ?
C9 H9A 0.9601 . ?
C8 C12 1.417(8) . ?
C8 C7 1.487(8) . ?
C12 C6 1.220(8) 6_565 ?
C12 C11 1.442(9) . ?
C12 H12A 0.9600 . ?
C11 H11A 0.9600 . ?
C7 O2 1.249(6) 6_565 ?
C7 C1 1.548(7) 6_565 ?
O2W O1W 1.656(10) 3_445 ?
O2W O3 1.791(5) 5_566 ?
O2W O3 1.791(5) 6_565 ?
O2W Ba1 2.696(4) 5_566 ?
O2W H1WA 0.8982 . ?
O1W O2W 1.656(10) 3 ?
O1W O1 1.786(5) 5_666 ?
O1W O1 1.786(5) 6_565 ?
O1W Ba1 2.721(4) 5_666 ?
