#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/61/4506109.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_4506109
loop_
_publ_author_name
'Prakash, M. Jaya'
'Oliver, Allen G.'
'Sevov, Slavi C.'
_publ_section_title
;
 Guest--Host Frameworks of the Anionic Metal Complex [Fe(ox)3]3-and
 Cationic Bipyridinium-Based Linkers Bonded by Charge-Assisted Hydrogen
 Bonds
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2684
_journal_paper_doi               10.1021/cg300293j
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C46.6 H44 Ba Fe2 N4 O31.4'
_chemical_formula_weight         1411.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.4170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.1267(3)
_cell_length_b                   41.4321(12)
_cell_length_c                   24.9603(7)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.24
_cell_volume                     10463.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL-V5.1'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            136783
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  0.7731
_exptl_absorpt_correction_T_min  0.6806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R.H. (1995) Acta Cryst. A51, 33-38'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5686
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.435
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1471
_refine_ls_number_reflns         21793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0607P)²+40.3186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                16041
_reflns_number_total             21793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300293j_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C46.60 H44 Ba Fe2 N4 O31.40'
_cod_database_code               4506109
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.25728(2) 0.181413(6) 0.737956(10) 0.01925(7) Uani 1 1 d . . .
Fe1 Fe 0.74851(6) 0.193107(15) 0.60099(2) 0.01985(14) Uani 1 1 d . . .
Fe2 Fe 0.76435(6) 0.196257(15) 0.87393(2) 0.01816(13) Uani 1 1 d . . .
O1 O 0.6795(3) 0.16497(8) 0.65876(12) 0.0247(7) Uani 1 1 d . A .
O2 O 0.5057(3) 0.15949(8) 0.70990(13) 0.0324(8) Uani 1 1 d . A .
O3 O 0.5783(3) 0.21626(7) 0.61309(12) 0.0233(7) Uani 1 1 d . . .
O4 O 0.3853(3) 0.20917(7) 0.65210(12) 0.0229(6) Uani 1 1 d . A .
O5 O 0.6702(3) 0.16302(7) 0.54559(11) 0.0248(7) Uani 1 1 d . . .
O6 O 0.6325(4) 0.15781(9) 0.45793(13) 0.0430(10) Uani 1 1 d . . .
O7 O 0.7789(3) 0.21924(7) 0.53530(11) 0.0239(7) Uani 1 1 d . . .
O8 O 0.7413(4) 0.21877(9) 0.44692(13) 0.0466(11) Uani 1 1 d . . .
O9 O 0.9192(3) 0.16852(7) 0.60112(11) 0.0224(6) Uani 1 1 d . . .
O10 O 1.1125(3) 0.16461(8) 0.64623(12) 0.0277(7) Uani 1 1 d . . .
O11 O 0.8600(3) 0.22144(7) 0.65025(12) 0.0245(7) Uani 1 1 d . . .
O12 O 1.0535(3) 0.22219(7) 0.69635(12) 0.0256(7) Uani 1 1 d . . .
O13 O 0.5925(3) 0.17218(7) 0.87530(11) 0.0200(6) Uani 1 1 d . A .
O14 O 0.3971(3) 0.16849(8) 0.83115(12) 0.0263(7) Uani 1 1 d . A .
O15 O 0.6536(3) 0.22408(7) 0.82354(11) 0.0213(6) Uani 1 1 d . . .
O16 O 0.4603(3) 0.22392(7) 0.77669(12) 0.0263(7) Uani 1 1 d . A .
O17 O 0.8369(3) 0.16715(7) 0.81817(11) 0.0221(6) Uani 1 1 d . . .
O18 O 1.0193(3) 0.15849(8) 0.77324(13) 0.0312(8) Uani 1 1 d . . .
O19 O 0.9338(3) 0.21985(7) 0.86058(11) 0.0228(6) Uani 1 1 d . . .
O20 O 1.1273(3) 0.21276(7) 0.82209(12) 0.0237(7) Uani 1 1 d . . .
O21 O 0.8374(3) 0.16600(7) 0.92982(11) 0.0225(6) Uani 1 1 d . . .
O22 O 0.8667(3) 0.16032(7) 1.01833(11) 0.0255(7) Uani 1 1 d . . .
O23 O 0.7367(3) 0.22320(7) 0.93903(11) 0.0235(7) Uani 1 1 d . . .
O24 O 0.7719(3) 0.22260(8) 1.02797(12) 0.0299(8) Uani 1 1 d . . .
O25 O 0.2561(4) 0.11684(10) 0.70804(18) 0.0352(10) Uani 0.80 1 d P A 1
O25A O 0.239(3) 0.1168(7) 0.7791(12) 0.085(8) Uiso 0.20 1 d P A 2
C1 C 0.5657(4) 0.17277(10) 0.67472(17) 0.0212(9) Uani 1 1 d . . .
C2 C 0.5015(4) 0.20215(10) 0.64462(16) 0.0204(9) Uani 1 1 d . A .
C3 C 0.6727(5) 0.17290(11) 0.49776(18) 0.0280(10) Uani 1 1 d . . .
C4 C 0.7348(5) 0.20695(12) 0.49188(18) 0.0299(11) Uani 1 1 d . . .
C5 C 1.0078(4) 0.17825(11) 0.63541(16) 0.0205(9) Uani 1 1 d . . .
C6 C 0.9743(4) 0.21003(10) 0.66401(16) 0.0205(9) Uani 1 1 d . . .
C7 C 0.5036(4) 0.18152(10) 0.84084(15) 0.0190(8) Uani 1 1 d . . .
C8 C 0.5396(4) 0.21258(10) 0.81016(16) 0.0202(9) Uani 1 1 d . A .
C9 C 1.0121(4) 0.20514(10) 0.83053(16) 0.0196(9) Uani 1 1 d . . .
C10 C 0.9527(4) 0.17403(10) 0.80414(16) 0.0207(9) Uani 1 1 d . . .
C11 C 0.7759(4) 0.21036(11) 0.98336(17) 0.0227(9) Uani 1 1 d . . .
C12 C 0.8324(4) 0.17573(10) 0.97842(16) 0.0202(9) Uani 1 1 d . . .
Ba2 Ba 1.24949(2) 0.068539(6) 0.249406(8) 0.01597(7) Uani 1 1 d . . .
Fe3 Fe 0.75807(6) 0.054448(15) 0.38539(2) 0.01672(13) Uani 1 1 d . . .
Fe4 Fe 0.74299(6) 0.056598(14) 0.11269(2) 0.01447(12) Uani 1 1 d . . .
O26 O 1.1209(3) 0.03953(7) 0.33417(11) 0.0212(6) Uani 1 1 d . . .
O27 O 0.9280(3) 0.03125(7) 0.37196(11) 0.0210(6) Uani 1 1 d . . .
O28 O 0.9990(3) 0.08956(7) 0.27690(12) 0.0258(7) Uani 1 1 d . . .
O29 O 0.8246(3) 0.08270(7) 0.32724(11) 0.0200(6) Uani 1 1 d . . .
O30 O 0.6452(3) 0.02606(7) 0.33683(10) 0.0200(6) Uani 1 1 d . . .
O31 O 0.4532(3) 0.02699(7) 0.28913(11) 0.0237(7) Uani 1 1 d . . .
O32 O 0.5886(3) 0.07928(7) 0.38613(10) 0.0194(6) Uani 1 1 d . . .
O33 O 0.3944(3) 0.08366(8) 0.34132(12) 0.0260(7) Uani 1 1 d . . .
O34 O 0.7306(3) 0.02806(7) 0.45115(10) 0.0222(7) Uani 1 1 d . . .
O35 O 0.7670(4) 0.02918(9) 0.53977(12) 0.0436(10) Uani 1 1 d . . .
O36 O 0.8386(3) 0.08437(7) 0.44041(10) 0.0212(6) Uani 1 1 d . . .
O37 O 0.8758(4) 0.08998(8) 0.52816(12) 0.0368(9) Uani 1 1 d . . .
O38 O 1.0467(3) 0.02678(7) 0.20854(11) 0.0218(6) Uani 1 1 d . . .
O39 O 0.8511(3) 0.02851(7) 0.16362(10) 0.0190(6) Uani 1 1 d . . .
O40 O 1.1111(3) 0.08323(7) 0.15649(11) 0.0222(6) Uani 1 1 d . . .
O41 O 0.9157(3) 0.08029(7) 0.11256(10) 0.0181(6) Uani 1 1 d . . .
O42 O 0.5734(3) 0.03280(7) 0.12434(11) 0.0199(6) Uani 1 1 d . . .
O43 O 0.3801(3) 0.03847(7) 0.16369(11) 0.0199(6) Uani 1 1 d . . .
O44 O 0.6665(3) 0.08540(7) 0.16813(11) 0.0194(6) Uani 1 1 d . . .
O45 O 0.4846(3) 0.09247(8) 0.21370(13) 0.0317(8) Uani 1 1 d . . .
O46 O 0.7738(3) 0.02972(7) 0.04758(10) 0.0182(6) Uani 1 1 d . . .
O47 O 0.7413(3) 0.03003(7) -0.04136(11) 0.0240(7) Uani 1 1 d . . .
O48 O 0.6727(3) 0.08683(7) 0.05621(10) 0.0199(6) Uani 1 1 d . . .
O49 O 0.6467(3) 0.09239(7) -0.03247(11) 0.0217(6) Uani 1 1 d . . .
O50 O 1.2520(4) 0.13320(9) 0.27865(16) 0.0457(9) Uani 1 1 d . . .
C13 C 1.0043(4) 0.04625(10) 0.34116(14) 0.0170(8) Uani 1 1 d . . .
C14 C 0.9389(4) 0.07550(10) 0.31178(15) 0.0185(8) Uani 1 1 d . . .
C15 C 0.5320(4) 0.03806(10) 0.32244(15) 0.0182(8) Uani 1 1 d . . .
C16 C 0.4989(4) 0.06984(10) 0.35174(15) 0.0177(8) Uani 1 1 d . . .
C17 C 0.7738(5) 0.04088(11) 0.49505(16) 0.0271(10) Uani 1 1 d . . .
C18 C 0.8355(5) 0.07478(11) 0.48871(16) 0.0247(10) Uani 1 1 d . . .
C19 C 0.9678(4) 0.03915(10) 0.17636(15) 0.0170(8) Uani 1 1 d . . .
C20 C 1.0053(4) 0.07033(10) 0.14683(15) 0.0167(8) Uani 1 1 d . . .
C21 C 0.4938(4) 0.04683(10) 0.15516(14) 0.0158(8) Uani 1 1 d . . .
C22 C 0.5512(4) 0.07767(10) 0.18224(15) 0.0187(9) Uani 1 1 d . . .
C23 C 0.7356(4) 0.04245(10) 0.00310(15) 0.0175(8) Uani 1 1 d . . .
C24 C 0.6795(4) 0.07708(10) 0.00793(15) 0.0173(8) Uani 1 1 d . . .
N1 N 0.6292(5) 0.17919(10) 0.35515(16) 0.0397(11) Uani 1 1 d . . .
H1 H 0.6406 0.1775 0.3902 0.048 Uiso 1 1 calc R . .
N2 N 0.4708(4) 0.19187(12) -0.01163(17) 0.0394(11) Uani 1 1 d . . .
H2 H 0.4505 0.1953 -0.0458 0.047 Uiso 1 1 calc R . .
C25 C 0.6242(6) 0.15242(13) 0.3255(2) 0.0408(13) Uani 1 1 d . . .
H25A H 0.6342 0.1318 0.3419 0.049 Uiso 1 1 calc R . .
C26 C 0.6043(6) 0.15493(14) 0.2708(2) 0.0430(14) Uani 1 1 d . . .
H26A H 0.6013 0.1360 0.2493 0.052 Uiso 1 1 calc R . .
C27 C 0.5887(5) 0.18512(15) 0.2470(2) 0.0390(13) Uani 1 1 d . . .
C28 C 0.5970(6) 0.21179(14) 0.2796(2) 0.0432(14) Uani 1 1 d . . .
H28A H 0.5883 0.2328 0.2645 0.052 Uiso 1 1 calc R . .
C29 C 0.6174(7) 0.20829(13) 0.3332(2) 0.0490(16) Uani 1 1 d . . .
H29A H 0.6235 0.2269 0.3554 0.059 Uiso 1 1 calc R . .
C30 C 0.5206(5) 0.16341(14) 0.0034(2) 0.0412(14) Uani 1 1 d . . .
H30A H 0.5356 0.1471 -0.0224 0.049 Uiso 1 1 calc R . .
C31 C 0.5499(5) 0.15783(13) 0.0571(2) 0.0365(12) Uani 1 1 d . . .
H31A H 0.5840 0.1375 0.0684 0.044 Uiso 1 1 calc R . .
C32 C 0.5301(5) 0.18177(13) 0.09457(19) 0.0301(10) Uani 1 1 d . . .
C33 C 0.4808(5) 0.21098(12) 0.0751(2) 0.0330(11) Uani 1 1 d . . .
H33A H 0.4681 0.2283 0.0993 0.040 Uiso 1 1 calc R . .
C34 C 0.4511(5) 0.21502(13) 0.0230(2) 0.0400(13) Uani 1 1 d . . .
H34A H 0.4151 0.2350 0.0107 0.048 Uiso 1 1 calc R . .
C35 C 0.5620(6) 0.19347(15) 0.1887(3) 0.0465(14) Uani 1 1 d . . .
H35A H 0.5471 0.2155 0.1795 0.056 Uiso 1 1 calc R . .
C36 C 0.5584(5) 0.17265(16) 0.1511(2) 0.0451(14) Uani 1 1 d . . .
H36A H 0.5745 0.1506 0.1597 0.054 Uiso 1 1 calc R . .
N3 N 0.8759(4) 0.18120(9) 0.12055(14) 0.0234(8) Uani 1 1 d . . .
H3 H 0.8612 0.1793 0.0857 0.028 Uiso 1 1 calc R . .
N4 N 1.0432(5) 0.18777(10) 0.48689(16) 0.0360(10) Uani 1 1 d . . .
H4 H 1.0621 0.1914 0.5211 0.043 Uiso 1 1 calc R . .
C37 C 0.8935(5) 0.15450(11) 0.15005(18) 0.0266(10) Uani 1 1 d . . .
H37A H 0.8905 0.1340 0.1331 0.032 Uiso 1 1 calc R . .
C38 C 0.9159(5) 0.15648(11) 0.20464(18) 0.0284(10) Uani 1 1 d . . .
H38A H 0.9276 0.1375 0.2256 0.034 Uiso 1 1 calc R . .
C39 C 0.9211(5) 0.18711(11) 0.22888(17) 0.0244(9) Uani 1 1 d . . .
C40 C 0.9020(5) 0.21402(11) 0.19643(17) 0.0261(10) Uani 1 1 d . . .
H40A H 0.9044 0.2349 0.2120 0.031 Uiso 1 1 calc R . .
C41 C 0.8798(5) 0.21080(11) 0.14231(17) 0.0252(9) Uani 1 1 d . . .
H41A H 0.8673 0.2293 0.1203 0.030 Uiso 1 1 calc R . .
C42 C 0.9838(5) 0.15993(12) 0.47255(19) 0.0329(11) Uani 1 1 d . . .
H42A H 0.9621 0.1445 0.4989 0.039 Uiso 1 1 calc R . .
C43 C 0.9549(5) 0.15401(12) 0.41901(19) 0.0307(11) Uani 1 1 d . . .
H43A H 0.9138 0.1343 0.4084 0.037 Uiso 1 1 calc R . .
C44 C 0.9853(5) 0.17668(12) 0.38045(19) 0.0320(11) Uani 1 1 d . . .
C45 C 1.0456(6) 0.20532(13) 0.39754(19) 0.0407(14) Uani 1 1 d . . .
H45A H 1.0665 0.2214 0.3722 0.049 Uiso 1 1 calc R . .
C46 C 1.0747(6) 0.21012(13) 0.4512(2) 0.0427(14) Uani 1 1 d . . .
H46A H 1.1173 0.2294 0.4630 0.051 Uiso 1 1 calc R . .
C47 C 0.9483(5) 0.19256(11) 0.28632(18) 0.0282(10) Uani 1 1 d . . .
H47A H 0.9603 0.2143 0.2979 0.034 Uiso 1 1 calc R . .
C48 C 0.9575(5) 0.16949(12) 0.32387(19) 0.0326(11) Uani 1 1 d . . .
H48A H 0.9455 0.1476 0.3133 0.039 Uiso 1 1 calc R . .
N5 N 0.8810(5) 0.06954(10) 0.63062(14) 0.0344(10) Uani 1 1 d . . .
H5 H 0.8687 0.0713 0.5956 0.041 Uiso 1 1 calc R . .
N6 N 1.0417(4) 0.06088(11) 0.99763(14) 0.0291(9) Uani 1 1 d . . .
H6 H 1.0626 0.0576 1.0318 0.035 Uiso 1 1 calc R . .
C49 C 0.8906(6) 0.03998(13) 0.65273(19) 0.0404(13) Uani 1 1 d . . .
H49A H 0.8826 0.0213 0.6309 0.048 Uiso 1 1 calc R . .
C50 C 0.9119(5) 0.03715(13) 0.70687(18) 0.0343(12) Uani 1 1 d . . .
H50A H 0.9196 0.0163 0.7225 0.041 Uiso 1 1 calc R . .
C51 C 0.9223(5) 0.06398(13) 0.73908(17) 0.0295(11) Uani 1 1 d . . .
C52 C 0.9093(5) 0.09414(13) 0.71501(19) 0.0343(12) Uani 1 1 d . . .
H52A H 0.9141 0.1132 0.7362 0.041 Uiso 1 1 calc R . .
C53 C 0.8896(5) 0.09614(12) 0.66051(18) 0.0329(11) Uani 1 1 d . . .
H53A H 0.8821 0.1167 0.6438 0.039 Uiso 1 1 calc R . .
C54 C 1.0611(5) 0.03737(12) 0.96273(18) 0.0269(10) Uani 1 1 d . . .
H54A H 1.0959 0.0173 0.9750 0.032 Uiso 1 1 calc R . .
C55 C 1.0317(4) 0.04166(11) 0.90980(18) 0.0253(10) Uani 1 1 d . . .
H55A H 1.0451 0.0246 0.8853 0.030 Uiso 1 1 calc R . .
C56 C 0.9821(4) 0.07097(12) 0.89136(16) 0.0233(10) Uani 1 1 d . . .
C57 C 0.9621(5) 0.09510(12) 0.92925(19) 0.0292(10) Uani 1 1 d . . .
H57A H 0.9281 0.1155 0.9183 0.035 Uiso 1 1 calc R . .
C58 C 0.9921(5) 0.08897(13) 0.98256(19) 0.0316(11) Uani 1 1 d . . .
H58A H 0.9770 0.1051 1.0086 0.038 Uiso 1 1 calc R . .
C59 C 0.9486(5) 0.05719(13) 0.79668(19) 0.0322(11) Uani 1 1 d . . .
H59A H 0.9631 0.0354 0.8070 0.039 Uiso 1 1 calc R . .
C60 C 0.9535(5) 0.07928(13) 0.83491(18) 0.0311(11) Uani 1 1 d . . .
H60A H 0.9379 0.1012 0.8256 0.037 Uiso 1 1 calc R . .
N7 N 0.4659(4) 0.05967(11) 0.49948(15) 0.0344(10) Uani 1 1 d . . .
H7 H 0.4457 0.0560 0.4654 0.041 Uiso 1 1 calc R . .
N8 N 0.6369(4) 0.07062(8) 0.86534(13) 0.0194(7) Uani 1 1 d . . .
H8 H 0.6513 0.0728 0.9002 0.023 Uiso 1 1 calc R . .
C61 C 0.4367(6) 0.03720(13) 0.5353(2) 0.0422(14) Uani 1 1 d . . .
H61A H 0.3958 0.0176 0.5239 0.051 Uiso 1 1 calc R . .
C62 C 0.4658(6) 0.04244(13) 0.58839(18) 0.0407(14) Uani 1 1 d . . .
H62A H 0.4456 0.0264 0.6140 0.049 Uiso 1 1 calc R . .
C63 C 0.5252(5) 0.07125(13) 0.60510(17) 0.0317(11) Uani 1 1 d . . .
C64 C 0.5540(5) 0.09373(12) 0.56643(18) 0.0298(11) Uani 1 1 d . . .
H64A H 0.5946 0.1136 0.5767 0.036 Uiso 1 1 calc R . .
C65 C 0.5245(5) 0.08755(12) 0.51314(18) 0.0321(11) Uani 1 1 d . . .
H65A H 0.5454 0.1029 0.4865 0.038 Uiso 1 1 calc R . .
C66 C 0.6325(4) 0.04100(11) 0.84430(17) 0.0223(9) Uani 1 1 d . . .
H66A H 0.6450 0.0226 0.8667 0.027 Uiso 1 1 calc R . .
C67 C 0.6099(5) 0.03728(11) 0.79048(17) 0.0249(10) Uani 1 1 d . . .
H67A H 0.6065 0.0162 0.7756 0.030 Uiso 1 1 calc R . .
C68 C 0.5917(4) 0.06361(12) 0.75733(16) 0.0245(10) Uani 1 1 d . . .
C69 C 0.5981(5) 0.09437(12) 0.78065(17) 0.0277(10) Uani 1 1 d . . .
H69A H 0.5873 0.1131 0.7590 0.033 Uiso 1 1 calc R . .
C70 C 0.6203(5) 0.09707(11) 0.83527(17) 0.0249(10) Uani 1 1 d . . .
H70A H 0.6239 0.1178 0.8516 0.030 Uiso 1 1 calc R . .
C71 C 0.5548(5) 0.07925(12) 0.66180(17) 0.0304(11) Uani 1 1 d . . .
H71A H 0.5690 0.1012 0.6714 0.036 Uiso 1 1 calc R . .
C72 C 0.5624(5) 0.05700(12) 0.70020(17) 0.0290(10) Uani 1 1 d . . .
H72A H 0.5477 0.0352 0.6899 0.035 Uiso 1 1 calc R . .
O51 O 0.2445(4) 0.18492(10) 0.20957(16) 0.0502(10) Uani 1 1 d . . .
H51A H 0.2531 0.2045 0.2177 0.075 Uiso 1 1 calc R . .
O52 O 0.1755(7) 0.16287(18) -0.0067(3) 0.106(2) Uiso 1 1 d . . .
C73 C 0.2213(6) 0.18207(14) 0.1549(2) 0.0432(13) Uani 1 1 d . . .
C74 C 0.1841(6) 0.20796(18) 0.1229(3) 0.0539(16) Uani 1 1 d . . .
H74A H 0.1734 0.2287 0.1384 0.065 Uiso 1 1 calc R . .
C75 C 0.1623(7) 0.2037(2) 0.0679(3) 0.079(3) Uani 1 1 d . . .
H75A H 0.1354 0.2210 0.0449 0.094 Uiso 1 1 calc R . .
C76 C 0.1831(7) 0.1714(3) 0.0481(3) 0.079(3) Uani 1 1 d . . .
C77 C 0.2179(8) 0.1467(2) 0.0784(3) 0.074(2) Uani 1 1 d . . .
H77A H 0.2288 0.1259 0.0632 0.089 Uiso 1 1 calc R . .
C78 C 0.2383(7) 0.15157(17) 0.1323(3) 0.066(2) Uani 1 1 d . . .
H78A H 0.2644 0.1340 0.1547 0.079 Uiso 1 1 calc R . .
C79 C 0.1366(16) 0.1908(4) -0.0336(6) 0.189(7) Uiso 1 1 d . . .
H79A H 0.1297 0.1865 -0.0722 0.283 Uiso 1 1 calc R . .
H79B H 0.2021 0.2078 -0.0262 0.283 Uiso 1 1 calc R . .
H79C H 0.0505 0.1978 -0.0213 0.283 Uiso 1 1 calc R . .
O53 O 0.3244(11) 0.1621(3) 0.4039(4) 0.108(3) Uiso 0.67 1 d P B 1
O54 O 0.1919(11) 0.0996(3) 0.5885(4) 0.105(3) Uiso 0.67 1 d P B 1
H54B H 0.2252 0.1095 0.6151 0.157 Uiso 0.67 1 calc PR B 1
C80 C 0.2983(12) 0.1475(3) 0.4499(3) 0.090(4) Uiso 0.67 1 d PG B 1
C81 C 0.3262(10) 0.1608(2) 0.5002(4) 0.105(5) Uiso 0.67 1 d PG B 1
H81A H 0.3689 0.1812 0.5033 0.127 Uiso 0.67 1 calc PR B 1
C82 C 0.2918(11) 0.1443(3) 0.5460(3) 0.087(4) Uiso 0.67 1 d PG B 1
H82A H 0.3109 0.1534 0.5804 0.104 Uiso 0.67 1 calc PR B 1
C83 C 0.2295(13) 0.1145(3) 0.5416(4) 0.161(9) Uiso 0.67 1 d PG B 1
C84 C 0.2015(13) 0.1011(2) 0.4913(5) 0.114(5) Uiso 0.67 1 d PG B 1
H84A H 0.1589 0.0808 0.4882 0.137 Uiso 0.67 1 calc PR B 1
C85 C 0.2359(13) 0.1176(3) 0.4454(4) 0.172(10) Uiso 0.67 1 d PG B 1
H85A H 0.2168 0.1085 0.4110 0.207 Uiso 0.67 1 calc PR B 1
C86 C 0.400(2) 0.2119(5) 0.4331(8) 0.150(8) Uiso 0.67 1 d P B 1
H86A H 0.4224 0.2251 0.4021 0.225 Uiso 0.67 1 calc PR B 1
H86B H 0.4782 0.2091 0.4569 0.225 Uiso 0.67 1 calc PR B 1
H86C H 0.3303 0.2228 0.4525 0.225 Uiso 0.67 1 calc PR B 1
O58 O 0.1087(19) 0.0339(5) 0.5516(8) 0.220(8) Uiso 0.67 1 d P C 1
O53A O 0.1842(15) 0.0810(4) 0.5766(6) 0.058(4) Uiso 0.33 1 d P D 2
O54A O 0.3169(14) 0.1417(4) 0.3937(5) 0.056(3) Uiso 0.33 1 d P D 2
H54C H 0.3439 0.1273 0.3732 0.084 Uiso 0.33 1 calc PR D 2
C80A C 0.2002(16) 0.0944(4) 0.5352(4) 0.060(5) Uiso 0.33 1 d PG D 2
C81A C 0.1743(15) 0.0803(3) 0.4853(6) 0.053(5) Uiso 0.33 1 d PG D 2
H81B H 0.1338 0.0596 0.4829 0.064 Uiso 0.33 1 calc PR D 2
C82A C 0.2078(18) 0.0964(4) 0.4390(4) 0.090(8) Uiso 0.33 1 d PG D 2
H82B H 0.1902 0.0868 0.4049 0.108 Uiso 0.33 1 calc PR D 2
C83A C 0.2671(19) 0.1267(4) 0.4425(5) 0.067(6) Uiso 0.33 1 d PG D 2
C84A C 0.2930(19) 0.1408(3) 0.4924(7) 0.105(10) Uiso 0.33 1 d PG D 2
H84B H 0.3335 0.1614 0.4948 0.126 Uiso 0.33 1 calc PR D 2
C85A C 0.2595(18) 0.1246(4) 0.5387(5) 0.072(7) Uiso 0.33 1 d PG D 2
H85B H 0.2771 0.1342 0.5728 0.086 Uiso 0.33 1 calc PR D 2
C86A C 0.1510(19) 0.0510(5) 0.5853(7) 0.047(4) Uiso 0.33 1 d P D 2
H86D H 0.1456 0.0474 0.6239 0.071 Uiso 0.33 1 calc PR D 2
H86E H 0.2177 0.0365 0.5710 0.071 Uiso 0.33 1 calc PR D 2
H86F H 0.0649 0.0465 0.5675 0.071 Uiso 0.33 1 calc PR D 2
O58A O 0.361(2) 0.1965(5) 0.3968(8) 0.094(6) Uiso 0.33 1 d P E 2
O56 O 0.3470(7) 0.08296(18) 0.9922(3) 0.106(2) Uiso 1 1 d . . .
H56 H 0.3314 0.1025 0.9984 0.160 Uiso 0.50 1 calc PR F 1
O57 O 0.2679(4) 0.06483(10) 0.77548(18) 0.0543(11) Uani 1 1 d . . .
H57 H 0.2786 0.0456 0.7660 0.081 Uiso 0.50 1 calc PR G 2
C87 C 0.3340(6) 0.0772(2) 0.9364(3) 0.076(3) Uani 1 1 d . H .
C88 C 0.2999(8) 0.1029(2) 0.9074(3) 0.073(2) Uiso 1 1 d . . .
H88A H 0.2902 0.1236 0.9232 0.088 Uiso 1 1 calc R L .
C89 C 0.2784(7) 0.09795(17) 0.8513(3) 0.066(2) Uani 1 1 d . H .
H89A H 0.2545 0.1154 0.8282 0.079 Uiso 1 1 calc R . .
C90 C 0.2930(6) 0.06750(14) 0.8313(2) 0.0412(13) Uani 1 1 d . H .
C91 C 0.3283(6) 0.04134(17) 0.8622(3) 0.0539(16) Uani 1 1 d . . .
H91A H 0.3368 0.0207 0.8462 0.065 Uiso 1 1 calc R H .
C92 C 0.3508(6) 0.0450(2) 0.9153(3) 0.075(2) Uani 1 1 d . H .
H92A H 0.3763 0.0273 0.9378 0.090 Uiso 1 1 calc R . .
C93 C 0.2685(6) 0.0313(2) 0.7548(3) 0.098(6) Uiso 0.50 1 d PR H 1
H93A H 0.2739 0.0442 0.7221 0.147 Uiso 0.50 1 calc PR I 1
H93B H 0.3567 0.0293 0.7722 0.147 Uiso 0.50 1 calc PR J 1
H93C H 0.2090 0.0418 0.7793 0.147 Uiso 0.50 1 calc PR K 1
C93A C 0.3868(16) 0.0563(4) 1.0146(6) 0.074(4) Uiso 0.50 1 d P L 2
H93D H 0.3982 0.0595 1.0534 0.111 Uiso 0.50 1 calc PR L 2
H93E H 0.4714 0.0499 1.0001 0.111 Uiso 0.50 1 calc PR L 2
H93F H 0.3211 0.0394 1.0072 0.111 Uiso 0.50 1 calc PR L 2
O1W O 0.3422(4) 0.02537(9) 0.41383(13) 0.0378(9) Uani 1 1 d . . .
O2W O 0.6661(4) 0.27834(8) 0.07170(13) 0.0341(8) Uani 1 1 d . . .
O3W O 0.3571(5) 0.22827(11) 0.89949(17) 0.0578(12) Uani 1 1 d . . .
O4W O 0.2723(6) 0.24133(16) 0.2411(2) 0.094(2) Uani 1 1 d . . .
O5A O 0.1493(4) 0.02525(9) 0.08557(14) 0.0225(8) Uiso 0.80 1 d P M 1
O5B C 0.221(3) 0.0335(6) 1.0697(10) 0.032(5) Uiso 0.20 1 d P N 2
O6W O 0.2302(6) 0.00703(16) 0.7445(2) 0.0865(17) 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'
N N 0.0061 0.0033 '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'
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'
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
O14 Ba1 O10 154.00(10) . 1_455
O14 Ba1 O18 95.10(10) . 1_455
O10 Ba1 O18 74.81(10) 1_455 1_455
O14 Ba1 O25 92.09(11) . .
O10 Ba1 O25 62.43(11) 1_455 .
O18 Ba1 O25 76.18(11) 1_455 .
O14 Ba1 O2 73.07(10) . .
O10 Ba1 O2 99.38(10) 1_455 .
O18 Ba1 O2 140.71(10) 1_455 .
O25 Ba1 O2 67.23(12) . .
O14 Ba1 O4 119.58(9) . .
O10 Ba1 O4 73.44(9) 1_455 .
O18 Ba1 O4 145.31(10) 1_455 .
O25 Ba1 O4 100.77(11) . .
O2 Ba1 O4 59.35(9) . .
O14 Ba1 O12 140.82(9) . 1_455
O10 Ba1 O12 59.45(9) 1_455 1_455
O18 Ba1 O12 71.97(10) 1_455 1_455
O25 Ba1 O12 118.77(11) . 1_455
O2 Ba1 O12 138.86(9) . 1_455
O4 Ba1 O12 80.09(9) . 1_455
O14 Ba1 O20 72.47(9) . 1_455
O10 Ba1 O20 118.89(9) 1_455 1_455
O18 Ba1 O20 58.99(9) 1_455 1_455
O25 Ba1 O20 129.98(11) . 1_455
O2 Ba1 O20 141.72(10) . 1_455
O4 Ba1 O20 128.51(9) . 1_455
O12 Ba1 O20 69.20(9) 1_455 1_455
O14 Ba1 O16 59.31(9) . .
O10 Ba1 O16 142.21(9) 1_455 .
O18 Ba1 O16 136.92(9) 1_455 .
O25 Ba1 O16 133.04(11) . .
O2 Ba1 O16 68.95(10) . .
O4 Ba1 O16 69.78(9) . .
O12 Ba1 O16 105.10(9) 1_455 .
O20 Ba1 O16 79.41(9) 1_455 .
O14 Ba1 O25A 63.3(6) . .
O10 Ba1 O25A 91.2(6) 1_455 .
O18 Ba1 O25A 59.8(6) 1_455 .
O25 Ba1 O25A 36.9(6) . .
O2 Ba1 O25A 81.9(6) . .
O4 Ba1 O25A 134.0(6) . .
O12 Ba1 O25A 129.0(6) 1_455 .
O20 Ba1 O25A 97.0(6) 1_455 .
O16 Ba1 O25A 120.8(6) . .
O7 Fe1 O5 80.85(12) . .
O7 Fe1 O1 167.41(13) . .
O5 Fe1 O1 89.69(13) . .
O7 Fe1 O9 96.54(13) . .
O5 Fe1 O9 90.06(13) . .
O1 Fe1 O9 91.73(12) . .
O7 Fe1 O3 91.58(12) . .
O5 Fe1 O3 94.81(13) . .
O1 Fe1 O3 80.89(12) . .
O9 Fe1 O3 171.11(12) . .
O7 Fe1 O11 94.78(13) . .
O5 Fe1 O11 169.07(13) . .
O1 Fe1 O11 95.94(13) . .
O9 Fe1 O11 80.44(12) . .
O3 Fe1 O11 95.32(13) . .
O21 Fe2 O23 80.98(12) . .
O21 Fe2 O17 88.37(12) . .
O23 Fe2 O17 165.38(13) . .
O21 Fe2 O13 88.40(12) . .
O23 Fe2 O13 96.45(12) . .
O17 Fe2 O13 93.22(12) . .
O21 Fe2 O15 167.90(13) . .
O23 Fe2 O15 95.43(12) . .
O17 Fe2 O15 96.97(12) . .
O13 Fe2 O15 80.49(12) . .
O21 Fe2 O19 97.31(13) . .
O23 Fe2 O19 90.74(12) . .
O17 Fe2 O19 80.65(12) . .
O13 Fe2 O19 171.45(12) . .
O15 Fe2 O19 94.28(12) . .
C1 O1 Fe1 115.1(3) . .
C1 O2 Ba1 121.0(3) . .
C2 O3 Fe1 115.1(3) . .
C2 O4 Ba1 119.6(3) . .
C3 O5 Fe1 115.4(3) . .
C4 O7 Fe1 115.1(3) . .
C5 O9 Fe1 114.9(3) . .
C5 O10 Ba1 119.6(3) . 1_655
C6 O11 Fe1 115.2(3) . .
C6 O12 Ba1 116.4(3) . 1_655
C7 O13 Fe2 115.1(3) . .
C7 O14 Ba1 120.3(3) . .
C8 O15 Fe2 115.0(3) . .
C8 O16 Ba1 115.9(3) . .
C10 O17 Fe2 115.2(3) . .
C10 O18 Ba1 121.9(3) . 1_655
C9 O19 Fe2 115.0(3) . .
C9 O20 Ba1 118.7(3) . 1_655
C12 O21 Fe2 115.9(3) . .
C11 O23 Fe2 115.0(3) . .
O2 C1 O1 126.4(4) . .
O2 C1 C2 119.3(4) . .
O1 C1 C2 114.3(4) . .
O4 C2 O3 126.7(4) . .
O4 C2 C1 119.5(4) . .
O3 C2 C1 113.8(4) . .
O6 C3 O5 125.5(4) . .
O6 C3 C4 120.5(4) . .
O5 C3 C4 114.0(4) . .
O8 C4 O7 126.4(5) . .
O8 C4 C3 119.0(4) . .
O7 C4 C3 114.5(4) . .
O10 C5 O9 125.4(4) . .
O10 C5 C6 119.9(4) . .
O9 C5 C6 114.7(4) . .
O12 C6 O11 125.7(4) . .
O12 C6 C5 120.4(4) . .
O11 C6 C5 113.8(4) . .
O14 C7 O13 126.2(4) . .
O14 C7 C8 119.6(4) . .
O13 C7 C8 114.2(4) . .
O16 C8 O15 126.3(4) . .
O16 C8 C7 119.6(4) . .
O15 C8 C7 114.1(4) . .
O20 C9 O19 126.6(4) . .
O20 C9 C10 119.3(4) . .
O19 C9 C10 114.1(4) . .
O18 C10 O17 126.4(4) . .
O18 C10 C9 119.2(4) . .
O17 C10 C9 114.4(4) . .
O24 C11 O23 126.5(4) . .
O24 C11 C12 118.8(4) . .
O23 C11 C12 114.8(4) . .
O22 C12 O21 125.9(4) . .
O22 C12 C11 120.8(4) . .
O21 C12 C11 113.3(4) . .
O40 Ba2 O33 153.86(10) . 1_655
O40 Ba2 O45 93.69(10) . 1_655
O33 Ba2 O45 75.52(10) 1_655 1_655
O40 Ba2 O50 90.39(11) . .
O33 Ba2 O50 63.97(11) 1_655 .
O45 Ba2 O50 74.93(11) 1_655 .
O40 Ba2 O28 72.55(9) . .
O33 Ba2 O28 100.52(9) 1_655 .
O45 Ba2 O28 140.46(10) 1_655 .
O50 Ba2 O28 68.48(11) . .
O40 Ba2 O26 119.96(8) . .
O33 Ba2 O26 73.48(9) 1_655 .
O45 Ba2 O26 146.34(10) 1_655 .
O50 Ba2 O26 102.41(10) . .
O28 Ba2 O26 59.51(8) . .
O40 Ba2 O31 140.66(9) . 1_655
O33 Ba2 O31 59.36(9) 1_655 1_655
O45 Ba2 O31 72.92(10) 1_655 1_655
O50 Ba2 O31 119.72(10) . 1_655
O28 Ba2 O31 139.31(9) . 1_655
O26 Ba2 O31 80.20(9) . 1_655
O40 Ba2 O38 59.54(8) . .
O33 Ba2 O38 142.39(9) 1_655 .
O45 Ba2 O38 136.27(9) 1_655 .
O50 Ba2 O38 132.87(10) . .
O28 Ba2 O38 68.17(9) . .
O26 Ba2 O38 70.00(8) . .
O31 Ba2 O38 105.07(9) 1_655 .
O40 Ba2 O43 72.37(9) . 1_655
O33 Ba2 O43 118.62(9) 1_655 1_655
O45 Ba2 O43 58.71(8) 1_655 1_655
O50 Ba2 O43 128.31(10) . 1_655
O28 Ba2 O43 140.86(9) . 1_655
O26 Ba2 O43 128.67(9) . 1_655
O31 Ba2 O43 69.08(8) 1_655 1_655
O38 Ba2 O43 79.37(8) . 1_655
O36 Fe3 O34 80.92(11) . .
O36 Fe3 O32 89.99(12) . .
O34 Fe3 O32 97.15(12) . .
O36 Fe3 O29 89.74(12) . .
O34 Fe3 O29 167.44(12) . .
O32 Fe3 O29 91.19(12) . .
O36 Fe3 O30 169.22(12) . .
O34 Fe3 O30 94.57(12) . .
O32 Fe3 O30 80.81(12) . .
O29 Fe3 O30 96.03(12) . .
O36 Fe3 O27 94.81(13) . .
O34 Fe3 O27 91.44(12) . .
O32 Fe3 O27 170.73(11) . .
O29 Fe3 O27 80.93(11) . .
O30 Fe3 O27 95.09(12) . .
O48 Fe4 O46 80.72(11) . .
O48 Fe4 O41 88.67(12) . .
O46 Fe4 O41 96.02(12) . .
O48 Fe4 O44 88.71(12) . .
O46 Fe4 O44 165.15(12) . .
O41 Fe4 O44 94.13(12) . .
O48 Fe4 O42 97.38(12) . .
O46 Fe4 O42 90.46(11) . .
O41 Fe4 O42 171.79(11) . .
O44 Fe4 O42 80.51(11) . .
O48 Fe4 O39 167.90(12) . .
O46 Fe4 O39 95.26(12) . .
O41 Fe4 O39 80.37(11) . .
O44 Fe4 O39 97.11(12) . .
O42 Fe4 O39 94.04(12) . .
C13 O26 Ba2 119.2(2) . .
C13 O27 Fe3 114.4(3) . .
C14 O28 Ba2 120.5(3) . .
C14 O29 Fe3 114.9(3) . .
C15 O30 Fe3 114.8(3) . .
C15 O31 Ba2 117.2(3) . 1_455
C16 O32 Fe3 114.8(3) . .
C16 O33 Ba2 119.9(3) . 1_455
C17 O34 Fe3 114.9(3) . .
C18 O36 Fe3 115.6(3) . .
C19 O38 Ba2 115.1(3) . .
C19 O39 Fe4 115.3(3) . .
C20 O40 Ba2 119.3(3) . .
C20 O41 Fe4 115.6(2) . .
C21 O42 Fe4 115.4(3) . .
C21 O43 Ba2 118.3(2) . 1_455
C22 O44 Fe4 115.2(3) . .
C22 O45 Ba2 122.3(3) . 1_455
C23 O46 Fe4 115.1(3) . .
C24 O48 Fe4 115.9(3) . .
O26 C13 O27 125.7(4) . .
O26 C13 C14 120.2(4) . .
O27 C13 C14 114.1(4) . .
O28 C14 O29 126.0(4) . .
O28 C14 C13 119.4(4) . .
O29 C14 C13 114.6(3) . .
O31 C15 O30 126.6(4) . .
O31 C15 C16 119.6(4) . .
O30 C15 C16 113.9(3) . .
O33 C16 O32 125.6(4) . .
O33 C16 C15 120.0(4) . .
O32 C16 C15 114.4(4) . .
O35 C17 O34 126.0(4) . .
O35 C17 C18 119.5(4) . .
O34 C17 C18 114.5(3) . .
O37 C18 O36 125.5(4) . .
O37 C18 C17 120.5(4) . .
O36 C18 C17 114.0(4) . .
O38 C19 O39 125.9(4) . .
O38 C19 C20 119.9(4) . .
O39 C19 C20 114.2(3) . .
O40 C20 O41 125.6(4) . .
O40 C20 C19 120.5(4) . .
O41 C20 C19 113.9(3) . .
O43 C21 O42 126.5(4) . .
O43 C21 C22 119.6(3) . .
O42 C21 C22 113.8(3) . .
O45 C22 O44 126.1(4) . .
O45 C22 C21 119.2(4) . .
O44 C22 C21 114.7(3) . .
O47 C23 O46 126.2(4) . .
O47 C23 C24 119.4(4) . .
O46 C23 C24 114.5(3) . .
O49 C24 O48 126.2(4) . .
O49 C24 C23 120.2(3) . .
O48 C24 C23 113.7(3) . .
C29 N1 C25 121.7(5) . .
C34 N2 C30 121.9(5) . .
N1 C25 C26 119.3(5) . .
C25 C26 C27 120.1(5) . .
C28 C27 C26 117.8(5) . .
C28 C27 C35 113.1(5) . .
C26 C27 C35 129.1(5) . .
C29 C28 C27 120.2(5) . .
N1 C29 C28 120.9(5) . .
N2 C30 C31 119.1(5) . .
C30 C31 C32 120.3(5) . .
C31 C32 C33 116.6(5) . .
C31 C32 C36 115.8(5) . .
C33 C32 C36 127.6(5) . .
C34 C33 C32 120.9(5) . .
N2 C34 C33 121.1(5) . .
C36 C35 C27 123.6(6) . .
C35 C36 C32 121.9(6) . .
C37 N3 C41 122.2(4) . .
C46 N4 C42 122.4(4) . .
N3 C37 C38 120.6(4) . .
C37 C38 C39 118.8(4) . .
C40 C39 C38 118.2(4) . .
C40 C39 C47 117.6(4) . .
C38 C39 C47 124.2(4) . .
C41 C40 C39 120.8(4) . .
N3 C41 C40 119.4(4) . .
N4 C42 C43 119.1(4) . .
C42 C43 C44 120.5(5) . .
C43 C44 C45 118.1(4) . .
C43 C44 C48 119.6(4) . .
C45 C44 C48 122.3(4) . .
C46 C45 C44 119.7(5) . .
N4 C46 C45 120.2(5) . .
C48 C47 C39 125.4(4) . .
C47 C48 C44 122.4(5) . .
C53 N5 C49 121.5(4) . .
C58 N6 C54 121.8(4) . .
N5 C49 C50 119.3(5) . .
C49 C50 C51 121.0(5) . .
C50 C51 C52 118.1(4) . .
C50 C51 C59 114.9(5) . .
C52 C51 C59 127.0(5) . .
C53 C52 C51 119.4(4) . .
N5 C53 C52 120.7(4) . .
N6 C54 C55 120.8(4) . .
C54 C55 C56 120.1(4) . .
C55 C56 C57 117.6(4) . .
C55 C56 C60 125.4(4) . .
C57 C56 C60 117.0(4) . .
C58 C57 C56 119.4(4) . .
N6 C58 C57 120.4(4) . .
C60 C59 C51 124.8(5) . .
C59 C60 C56 122.0(5) . .
C61 N7 C65 122.8(4) . .
C70 N8 C66 122.2(4) . .
N7 C61 C62 119.7(5) . .
C61 C62 C63 120.1(5) . .
C64 C63 C62 118.0(4) . .
C64 C63 C71 118.7(4) . .
C62 C63 C71 123.3(4) . .
C65 C64 C63 120.4(5) . .
N7 C65 C64 119.0(4) . .
N8 C66 C67 119.6(4) . .
C66 C67 C68 121.1(4) . .
C67 C68 C69 117.9(4) . .
C67 C68 C72 116.9(4) . .
C69 C68 C72 125.2(4) . .
C70 C69 C68 119.2(4) . .
N8 C70 C69 120.1(4) . .
C72 C71 C63 122.7(5) . .
C71 C72 C68 125.0(5) . .
C79 O52 C76 105.3(10) . .
C74 C73 O51 122.4(6) . .
C74 C73 C78 120.4(6) . .
O51 C73 C78 117.2(6) . .
C73 C74 C75 120.1(7) . .
C74 C75 C76 115.7(8) . .
C77 C76 O52 111.6(9) . .
C77 C76 C75 124.3(7) . .
O52 C76 C75 124.0(9) . .
C76 C77 C78 118.7(8) . .
C77 C78 C73 120.8(8) . .
C80 O53 C86 102.1(10) . .
O53 C80 C81 123.9(10) . .
O53 C80 C85 116.1(10) . .
C81 C80 C85 120.0 . .
C80 C81 C82 120.0 . .
C81 C82 C83 120.0 . .
C84 C83 C82 120.0 . .
C84 C83 O54 122.2(10) . .
C82 C83 O54 117.7(10) . .
C83 C84 C85 120.0 . .
C84 C85 C80 120.0 . .
C80A O53A C86A 129.2(17) . .
O53A C80A C81A 123.7(14) . .
O53A C80A C85A 116.0(14) . .
C81A C80A C85A 120.0 . .
C80A C81A C82A 120.0 . .
C83A C82A C81A 120.0 . .
C82A C83A C84A 120.0 . .
C82A C83A O54A 119.3(12) . .
C84A C83A O54A 120.3(12) . .
C83A C84A C85A 120.0 . .
C84A C85A C80A 120.0 . .
C93A O56 C87 107.2(10) . .
C90 O57 C93 114.5(5) . .
C88 C87 O56 114.5(8) . .
C88 C87 C92 125.1(7) . .
O56 C87 C92 120.4(8) . .
C87 C88 C89 116.5(8) . .
C90 C89 C88 118.6(8) . .
C89 C90 C91 123.6(6) . .
C89 C90 O57 114.6(6) . .
C91 C90 O57 121.8(5) . .
C92 C91 C90 119.8(7) . .
C91 C92 C87 116.3(8) . .
O6W C93 O57 158.1(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O14 2.725(3) .
Ba1 O10 2.756(3) 1_455
Ba1 O18 2.768(3) 1_455
Ba1 O25 2.778(4) .
Ba1 O2 2.792(3) .
Ba1 O4 2.798(3) .
Ba1 O12 2.830(3) 1_455
Ba1 O20 2.839(3) 1_455
Ba1 O16 2.845(3) .
Ba1 O25A 2.88(3) .
Fe1 O7 2.000(3) .
Fe1 O5 2.001(3) .
Fe1 O1 2.003(3) .
Fe1 O9 2.006(3) .
Fe1 O3 2.007(3) .
Fe1 O11 2.012(3) .
Fe2 O21 1.994(3) .
Fe2 O23 2.001(3) .
Fe2 O17 2.004(3) .
Fe2 O13 2.008(3) .
Fe2 O15 2.012(3) .
Fe2 O19 2.015(3) .
O1 C1 1.276(5) .
O2 C1 1.220(5) .
O3 C2 1.272(5) .
O4 C2 1.234(5) .
O5 C3 1.264(5) .
O6 C3 1.229(6) .
O7 C4 1.262(5) .
O8 C4 1.229(6) .
O9 C5 1.279(5) .
O10 C5 1.222(5) .
O10 Ba1 2.755(3) 1_655
O11 C6 1.283(5) .
O12 C6 1.222(5) .
O12 Ba1 2.830(3) 1_655
O13 C7 1.278(5) .
O14 C7 1.221(5) .
O15 C8 1.281(5) .
O16 C8 1.228(5) .
O17 C10 1.271(5) .
O18 C10 1.228(5) .
O18 Ba1 2.768(3) 1_655
O19 C9 1.270(5) .
O20 C9 1.236(5) .
O20 Ba1 2.839(3) 1_655
O21 C12 1.281(5) .
O22 C12 1.221(5) .
O23 C11 1.276(5) .
O24 C11 1.226(5) .
C1 C2 1.558(6) .
C3 C4 1.554(6) .
C5 C6 1.542(6) .
C7 C8 1.549(6) .
C9 C10 1.557(6) .
C11 C12 1.552(6) .
Ba2 O40 2.727(3) .
Ba2 O33 2.743(3) 1_655
Ba2 O45 2.761(3) 1_655
Ba2 O50 2.777(4) .
Ba2 O28 2.795(3) .
Ba2 O26 2.802(3) .
Ba2 O31 2.834(3) 1_655
Ba2 O38 2.841(3) .
Ba2 O43 2.849(3) 1_655
Fe3 O36 1.998(3) .
Fe3 O34 2.001(3) .
Fe3 O32 2.002(3) .
Fe3 O29 2.003(3) .
Fe3 O30 2.011(3) .
Fe3 O27 2.011(3) .
Fe4 O48 1.995(3) .
Fe4 O46 2.005(3) .
Fe4 O41 2.006(3) .
Fe4 O44 2.007(3) .
Fe4 O42 2.012(3) .
Fe4 O39 2.013(3) .
O26 C13 1.232(5) .
O27 C13 1.275(5) .
O28 C14 1.230(5) .
O29 C14 1.271(5) .
O30 C15 1.286(5) .
O31 C15 1.218(5) .
O31 Ba2 2.834(3) 1_455
O32 C16 1.284(5) .
O33 C16 1.222(5) .
O33 Ba2 2.743(3) 1_455
O34 C17 1.278(5) .
O35 C17 1.222(5) .
O36 C18 1.271(5) .
O37 C18 1.224(5) .
O38 C19 1.222(5) .
O39 C19 1.288(5) .
O40 C20 1.213(5) .
O41 C20 1.288(5) .
O42 C21 1.277(5) .
O43 C21 1.229(5) .
O43 Ba2 2.849(3) 1_455
O44 C22 1.275(5) .
O45 C22 1.221(5) .
O45 Ba2 2.761(3) 1_455
O46 C23 1.274(5) .
O47 C23 1.227(5) .
O48 C24 1.275(5) .
O49 C24 1.225(5) .
C13 C14 1.551(6) .
C15 C16 1.550(6) .
C17 C18 1.548(6) .
C19 C20 1.543(6) .
C21 C22 1.547(6) .
C23 C24 1.550(6) .
N1 C29 1.328(7) .
N1 C25 1.334(7) .
N2 C34 1.312(7) .
N2 C30 1.330(8) .
C25 C26 1.374(8) .
C26 C27 1.391(8) .
C27 C28 1.374(8) .
C27 C35 1.509(8) .
C28 C29 1.351(7) .
C30 C31 1.379(8) .
C31 C32 1.384(7) .
C32 C33 1.389(7) .
C32 C36 1.477(7) .
C33 C34 1.334(7) .
C35 C36 1.274(8) .
N3 C37 1.337(6) .
N3 C41 1.341(6) .
N4 C46 1.332(6) .
N4 C42 1.342(7) .
C37 C38 1.374(6) .
C38 C39 1.406(6) .
C39 C40 1.387(6) .
C39 C47 1.466(6) .
C40 C41 1.367(6) .
C42 C43 1.378(7) .
C43 C44 1.389(6) .
C44 C45 1.393(7) .
C44 C48 1.459(6) .
C45 C46 1.375(7) .
C47 C48 1.339(7) .
N5 C53 1.331(6) .
N5 C49 1.345(6) .
N6 C58 1.316(7) .
N6 C54 1.327(6) .
C49 C50 1.364(6) .
C50 C51 1.373(7) .
C51 C52 1.390(7) .
C51 C59 1.478(6) .
C52 C53 1.369(7) .
C54 C55 1.354(6) .
C55 C56 1.385(7) .
C56 C57 1.397(6) .
C56 C60 1.468(6) .
C57 C58 1.376(7) .
C59 C60 1.322(7) .
N7 C61 1.333(6) .
N7 C65 1.336(7) .
N8 C70 1.335(5) .
N8 C66 1.335(5) .
C61 C62 1.362(7) .
C62 C63 1.392(7) .
C63 C64 1.382(6) .
C63 C71 1.472(6) .
C64 C65 1.375(6) .
C66 C67 1.362(6) .
C67 C68 1.377(6) .
C68 C69 1.401(7) .
C68 C72 1.470(6) .
C69 C70 1.377(6) .
C71 C72 1.330(6) .
O51 C73 1.381(7) .
O52 C79 1.386(15) .
O52 C76 1.411(9) .
C73 C74 1.379(9) .
C73 C78 1.397(9) .
C74 C75 1.392(10) .
C75 C76 1.448(13) .
C76 C77 1.310(12) .
C77 C78 1.367(10) .
O53 C80 1.332(13) .
O53 C86 2.31(2) .
O54 C83 1.391(12) .
C80 C81 1.3900 .
C80 C85 1.3900 .
C81 C82 1.3900 .
C82 C83 1.3900 .
C83 C84 1.3900 .
C84 C85 1.3900 .
O53A C80A 1.189(17) .
O53A C86A 1.31(2) .
O54A C83A 1.477(17) .
C80A C81A 1.3900 .
C80A C85A 1.3900 .
C81A C82A 1.3900 .
C82A C83A 1.3900 .
C83A C84A 1.3900 .
C84A C85A 1.3900 .
O56 C93A 1.294(16) .
O56 C87 1.415(9) .
O57 C90 1.409(7) .
O57 C93 1.484(9) .
C87 C88 1.326(12) .
C87 C92 1.449(12) .
C88 C89 1.422(11) .
C89 C90 1.367(8) .
C90 C91 1.369(9) .
C91 C92 1.343(9) .
C93 O6W 1.103(10) .
