#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:38:42 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179590 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/55/4505541.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_4505541
loop_
_publ_author_name
'Hou, Yu'
'Rodriguez, Mark A.'
'Nyman, May'
_publ_section_title
;
 Cation-Bonding and Protonation of the Fe4-Square Cluster
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1422
_journal_paper_doi               10.1021/cg2015397
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C52 H64 Ba4 Fe8 N8 O71'
_chemical_formula_weight         2933.27
_chemical_name_common            'Barium iron(4) dioxo di-HPDTA diacetate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.5710(10)
_cell_angle_beta                 92.1490(10)
_cell_angle_gamma                91.5630(10)
_cell_formula_units_Z            1
_cell_length_a                   10.7704(10)
_cell_length_b                   11.7460(10)
_cell_length_c                   22.300(2)
_cell_measurement_reflns_used    230
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.0
_cell_volume                     2793.1(4)
_computing_cell_refinement       'SMART 5.054 (Bruker, 1998)'
_computing_data_collection       'SMART 5.054 (Bruker, 1998)'
_computing_data_reduction        'SAINT 6.02 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL 5.1  (Bruker, 1998)'
_computing_publication_material  'SHELXTL 5.1  (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL 5.1  (Bruker, 1998'
_diffrn_ambient_temperature      188(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22189
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    2.493
_exptl_absorpt_correction_T_max  0.8855
_exptl_absorpt_correction_T_min  0.6529
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker 2000'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.069
_refine_diff_density_min         -2.818
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         11018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1601P)²+30.1634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2546
_refine_ls_wR_factor_ref         0.2900
_reflns_number_gt                7188
_reflns_number_total             11018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2015397_si_001.cif
_cod_data_source_block           11ap123_triclinic
_cod_database_code               4505541
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ba1 Ba 0.81592(8) 0.54246(7) 0.02344(4) 0.0361(3) Uani 1 1 d .
Ba2 Ba 0.97063(10) 1.11284(8) 0.41757(4) 0.0422(3) Uani 1 1 d .
O19W O 0.6907(13) 0.6620(13) -0.0593(6) 0.077(4) Uani 1 1 d .
C27 C 0.4761(12) 0.9663(14) 0.3254(7) 0.040(4) Uani 1 1 d .
H27A H 0.4651 0.9385 0.3645 0.060 Uiso 1 1 calc R
H27B H 0.4110 0.9318 0.2962 0.060 Uiso 1 1 calc R
H27C H 0.4705 1.0502 0.3305 0.060 Uiso 1 1 calc R
C28 C 1.4771(13) 0.7350(14) 0.1698(8) 0.047(4) Uani 1 1 d .
H28A H 1.5186 0.8064 0.1618 0.071 Uiso 1 1 calc R
H28B H 1.4760 0.6784 0.1333 0.071 Uiso 1 1 calc R
H28C H 1.5222 0.7047 0.2030 0.071 Uiso 1 1 calc R
C1 C 0.8684(10) 1.1675(9) 0.1471(5) 0.020(2) Uani 1 1 d .
H1A H 0.8372 1.1304 0.1067 0.024 Uiso 1 1 calc R
H1B H 0.8832 1.2503 0.1447 0.024 Uiso 1 1 calc R
C2 C 1.3454(11) 0.7588(11) 0.1874(5) 0.026(3) Uani 1 1 d .
C3 C 1.1514(12) 0.8831(11) 0.0463(5) 0.028(3) Uani 1 1 d .
C4 C 1.0751(11) 1.1112(10) 0.1113(6) 0.023(2) Uani 1 1 d .
H4A H 1.0319 1.0724 0.0739 0.027 Uiso 1 1 calc R
H4B H 1.0989 1.1904 0.1045 0.027 Uiso 1 1 calc R
C5 C 0.6472(11) 1.1416(11) 0.1615(6) 0.025(3) Uani 1 1 d .
H5A H 0.6384 1.1996 0.1333 0.030 Uiso 1 1 calc R
H5B H 0.5823 1.1539 0.1918 0.030 Uiso 1 1 calc R
C6 C 0.6010(11) 0.9335(10) 0.3026(5) 0.024(3) Uani 1 1 d .
C7 C 1.2325(12) 0.9869(11) 0.0642(6) 0.029(3) Uani 1 1 d .
H7A H 1.2273 1.0386 0.0326 0.035 Uiso 1 1 calc R
H7B H 1.3200 0.9647 0.0690 0.035 Uiso 1 1 calc R
C8 C 0.6408(11) 0.6096(11) 0.3611(6) 0.029(3) Uani 1 1 d .
H8A H 0.5766 0.6657 0.3734 0.035 Uiso 1 1 calc R
H8B H 0.6279 0.5418 0.3825 0.035 Uiso 1 1 calc R
C9 C 0.9876(10) 1.1157(10) 0.1634(5) 0.023(2) Uani 1 1 d .
H9 H 1.0277 1.1638 0.1998 0.027 Uiso 1 1 calc .
C10 C 0.7766(13) 0.7422(12) 0.4340(5) 0.033(3) Uani 1 1 d .
H10A H 0.8082 0.7012 0.4672 0.040 Uiso 1 1 calc R
H10B H 0.6928 0.7695 0.4442 0.040 Uiso 1 1 calc R
C11 C 0.8616(12) 0.5697(11) 0.3738(6) 0.030(3) Uani 1 1 d .
H11A H 0.8772 0.5473 0.4146 0.036 Uiso 1 1 calc R
H11B H 0.8273 0.5013 0.3470 0.036 Uiso 1 1 calc R
C12 C 0.6322(10) 1.0205(11) 0.1265(5) 0.024(3) Uani 1 1 d .
C13 C 1.1206(13) 0.4539(12) 0.1988(6) 0.034(3) Uani 1 1 d .
C14 C 0.7809(12) 1.2417(11) 0.2441(6) 0.030(3) Uani 1 1 d .
H14A H 0.6965 1.2597 0.2579 0.036 Uiso 1 1 calc R
H14B H 0.8197 1.3127 0.2326 0.036 Uiso 1 1 calc R
C15 C 1.2840(13) 1.1184(11) 0.1632(8) 0.043(4) Uani 1 1 d .
H15A H 1.2802 1.1994 0.1555 0.052 Uiso 1 1 calc R
H15B H 1.3675 1.0907 0.1529 0.052 Uiso 1 1 calc R
C16 C 1.2086(14) 0.4495(12) 0.2547(6) 0.037(3) Uani 1 1 d .
H16A H 1.1996 0.3737 0.2692 0.044 Uiso 1 1 calc R
H16B H 1.2959 0.4604 0.2438 0.044 Uiso 1 1 calc R
C17 C 1.0635(12) 0.5074(12) 0.3335(7) 0.035(3) Uani 1 1 d .
H17A H 1.0883 0.4740 0.3705 0.043 Uiso 1 1 calc R
H17B H 1.0165 0.4472 0.3058 0.043 Uiso 1 1 calc R
C18 C 1.2814(12) 0.7089(13) 0.3651(6) 0.036(3) Uani 1 1 d .
C19 C 0.6302(11) 0.5735(11) 0.2930(6) 0.028(3) Uani 1 1 d .
C20 C 1.2651(15) 1.1126(12) 0.2285(7) 0.045(4) Uani 1 1 d .
C21 C 0.8599(11) 1.2005(10) 0.2964(5) 0.025(3) Uani 1 1 d .
C22 C 0.8625(12) 0.8444(12) 0.4287(6) 0.032(3) Uani 1 1 d .
C23 C 1.2827(13) 0.5813(13) 0.3453(6) 0.038(3) Uani 1 1 d .
H23A H 1.3609 0.5622 0.3248 0.045 Uiso 1 1 calc R
H23B H 1.2800 0.5403 0.3813 0.045 Uiso 1 1 calc R
Fe1 Fe 0.80912(14) 0.98570(13) 0.22141(7) 0.0172(4) Uani 1 1 d .
Fe2 Fe 0.80707(15) 0.76250(14) 0.30334(7) 0.0183(4) Uani 1 1 d .
Fe3 Fe 1.12390(15) 0.68839(14) 0.25745(7) 0.0191(4) Uani 1 1 d .
Fe4 Fe 1.12705(15) 0.91467(14) 0.17626(7) 0.0188(4) Uani 1 1 d .
N1 N 1.1889(8) 1.0483(8) 0.1243(5) 0.023(2) Uani 1 1 d .
N2 N 1.1762(9) 0.5431(8) 0.3039(4) 0.021(2) Uani 1 1 d .
N3 N 0.7725(9) 1.1537(8) 0.1923(4) 0.020(2) Uani 1 1 d .
N4 N 0.7678(9) 0.6628(8) 0.3774(4) 0.022(2) Uani 1 1 d .
O1 O 0.8465(7) 0.8388(7) 0.2384(3) 0.0204(17) Uani 1 1 d .
O2 O 1.0590(7) 0.8011(7) 0.2159(4) 0.0284(19) Uani 1 1 d .
O3 O 1.2928(8) 0.6928(8) 0.2197(4) 0.031(2) Uani 1 1 d .
O4 O 1.2969(7) 0.8461(7) 0.1703(4) 0.0284(19) Uani 1 1 d .
O5 O 0.6471(8) 0.8459(7) 0.3204(4) 0.0267(19) Uani 1 1 d .
O6 O 0.6485(8) 0.9930(7) 0.2666(4) 0.0264(18) Uani 1 1 d .
O7 O 0.9667(7) 1.0032(6) 0.1770(3) 0.0180(16) Uani 1 1 d .
O8 O 0.9644(7) 0.6715(6) 0.3010(3) 0.0165(15) Uani 1 1 d .
O9 O 1.0924(8) 0.8395(7) 0.0889(4) 0.0263(18) Uiso 1 1 d .
O10 O 1.1456(10) 0.8391(9) -0.0062(5) 0.049(3) Uiso 1 1 d .
O11 O 1.1991(9) 1.0333(8) 0.2428(4) 0.036(2) Uani 1 1 d .
O12 O 1.3161(14) 1.1914(9) 0.2663(6) 0.075(5) Uani 1 1 d .
O13 O 0.7028(7) 0.9448(7) 0.1433(4) 0.0235(17) Uiso 1 1 d .
O14 O 0.5542(8) 1.0042(8) 0.0844(4) 0.035(2) Uani 1 1 d .
O15 O 0.8843(8) 1.0971(7) 0.2922(4) 0.0245(18) Uani 1 1 d .
O16 O 0.8907(10) 1.2715(8) 0.3400(4) 0.043(3) Uani 1 1 d .
O17 O 0.9032(10) 0.9039(9) 0.4751(4) 0.042(3) Uani 1 1 d .
O18 O 0.8836(8) 0.8685(7) 0.3757(4) 0.0278(19) Uani 1 1 d .
O19 O 0.7014(8) 0.6269(7) 0.2614(4) 0.0259(18) Uani 1 1 d .
O20 O 0.5537(10) 0.4987(10) 0.2723(5) 0.051(3) Uani 1 1 d .
O21 O 1.0746(8) 0.5520(7) 0.1941(4) 0.0279(19) Uani 1 1 d .
O22 O 1.1008(13) 0.3684(9) 0.1627(5) 0.057(3) Uani 1 1 d .
O23 O 1.2101(9) 0.7665(7) 0.3343(4) 0.031(2) Uani 1 1 d .
O24 O 1.3543(12) 0.7506(10) 0.4073(5) 0.058(3) Uani 1 1 d .
O1W O 0.4815(10) 0.1726(9) 0.0124(5) 0.051(3) Uani 1 1 d .
O2W O 0.5026(19) 0.4049(17) 0.1496(8) 0.042(5) Uani 0.50 1 d P
O3W O 0.5143(15) 0.3043(14) 0.3299(9) 0.033(4) Uani 0.50 1 d P
O4W O 0.388(3) 0.363(3) 0.4478(11) 0.081(10) Uani 0.50 1 d P
O5W O 0.695(3) 0.333(3) 0.0272(16) 0.101(11) Uiso 0.50 1 d P
O6W O 1.0090(9) 0.6312(8) -0.0469(4) 0.038(2) Uani 1 1 d .
O7W O 0.8147(13) 0.5344(14) 0.1497(6) 0.074(4) Uani 1 1 d .
O8W O 0.8270(11) 0.7783(11) 0.0648(6) 0.063(3) Uani 1 1 d .
O9W O 0.567(3) 0.559(3) 0.0483(13) 0.079(8) Uiso 0.50 1 d P
O10W O 0.626(3) 0.423(3) -0.0573(17) 0.036(9) Uiso 0.25 1 d P
O12W O 1.0664(12) 0.6005(8) 0.0761(4) 0.051(3) Uani 1 1 d .
O13W O 0.717(2) 1.117(2) 0.4168(10) 0.053(6) Uiso 0.50 1 d P
O16W O 0.9196(19) 1.3328(17) 0.4921(9) 0.118(6) Uiso 1 1 d .
O17W O 1.1597(12) 0.9954(11) 0.3644(6) 0.067(4) Uani 1 1 d .
O18W O 1.1811(17) 1.2470(16) 0.3861(8) 0.033(4) Uiso 0.50 1 d P
C26 C 0.9808(12) 0.6078(12) 0.3503(6) 0.032(3) Uani 1 1 d .
H26 H 1.0251 0.6598 0.3839 0.039 Uiso 1 1 calc .
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
O10W Ba1 O5W 45.8(13) . .
O10W Ba1 O9W 59.1(10) . .
O5W Ba1 O9W 65.5(8) . .
O10W Ba1 O19W 61.2(8) . .
O5W Ba1 O19W 105.9(11) . .
O9W Ba1 O19W 69.4(7) . .
O10W Ba1 O8W 126.0(8) . .
O5W Ba1 O8W 147.9(7) . .
O9W Ba1 O8W 84.0(7) . .
O19W Ba1 O8W 69.9(4) . .
O10W Ba1 O7W 121.0(8) . .
O5W Ba1 O7W 82.6(12) . .
O9W Ba1 O7W 76.4(7) . .
O19W Ba1 O7W 136.3(4) . .
O8W Ba1 O7W 80.5(4) . .
O10W Ba1 O6W 105.2(8) . 2_765
O5W Ba1 O6W 71.2(7) . 2_765
O9W Ba1 O6W 130.0(6) . 2_765
O19W Ba1 O6W 149.3(3) . 2_765
O8W Ba1 O6W 128.8(3) . 2_765
O7W Ba1 O6W 74.4(4) . 2_765
O10W Ba1 O6W 109.4(8) . .
O5W Ba1 O6W 134.6(9) . .
O9W Ba1 O6W 143.4(6) . .
O19W Ba1 O6W 74.9(4) . .
O8W Ba1 O6W 76.4(3) . .
O7W Ba1 O6W 128.9(3) . .
O6W Ba1 O6W 85.8(3) 2_765 .
O10W Ba1 O12W 157.6(8) . .
O5W Ba1 O12W 126.7(9) . .
O9W Ba1 O12W 142.2(6) . .
O19W Ba1 O12W 125.3(4) . .
O8W Ba1 O12W 72.4(3) . .
O7W Ba1 O12W 71.0(3) . .
O6W Ba1 O12W 57.6(3) 2_765 .
O6W Ba1 O12W 58.7(3) . .
O10W Ba1 O12W 70.6(8) . 2_765
O5W Ba1 O12W 77.4(8) . 2_765
O9W Ba1 O12W 129.5(7) . 2_765
O19W Ba1 O12W 90.8(3) . 2_765
O8W Ba1 O12W 133.2(3) . 2_765
O7W Ba1 O12W 132.5(4) . 2_765
O6W Ba1 O12W 58.5(3) 2_765 2_765
O6W Ba1 O12W 57.2(3) . 2_765
O12W Ba1 O12W 87.4(3) . 2_765
O10W Ba1 Ba1 113.9(7) . 2_765
O5W Ba1 Ba1 105.1(5) . 2_765
O9W Ba1 Ba1 170.5(6) . 2_765
O19W Ba1 Ba1 114.1(3) . 2_765
O8W Ba1 Ba1 105.5(2) . 2_765
O7W Ba1 Ba1 104.2(3) . 2_765
O6W Ba1 Ba1 42.96(19) 2_765 2_765
O6W Ba1 Ba1 42.83(19) . 2_765
O12W Ba1 Ba1 43.9(2) . 2_765
O12W Ba1 Ba1 43.5(2) 2_765 2_765
O17W Ba2 O17 85.9(4) . 2_776
O17W Ba2 O13W 141.9(6) . .
O17 Ba2 O13W 118.4(5) 2_776 .
O17W Ba2 O16 107.6(4) . .
O17 Ba2 O16 143.2(3) 2_776 .
O13W Ba2 O16 71.4(5) . .
O17W Ba2 O18W 63.1(5) . .
O17 Ba2 O18W 87.3(4) 2_776 .
O13W Ba2 O18W 139.9(6) . .
O16 Ba2 O18W 70.2(4) . .
O17W Ba2 O15 80.5(3) . .
O17 Ba2 O15 166.4(3) 2_776 .
O13W Ba2 O15 73.0(5) . .
O16 Ba2 O15 44.7(2) . .
O18W Ba2 O15 87.4(4) . .
O17W Ba2 O16W 141.5(5) . .
O17 Ba2 O16W 77.0(5) 2_776 .
O13W Ba2 O16W 75.7(6) . .
O16 Ba2 O16W 71.3(4) . .
O18W Ba2 O16W 81.7(6) . .
O15 Ba2 O16W 114.6(4) . .
O17W Ba2 O17 88.5(4) . .
O17 Ba2 O17 65.1(3) 2_776 .
O13W Ba2 O17 77.8(5) . .
O16 Ba2 O17 146.3(3) . .
O18W Ba2 O17 142.3(4) . .
O15 Ba2 O17 113.3(2) . .
O16W Ba2 O17 113.9(4) . .
O17W Ba2 O18 70.8(3) . .
O17 Ba2 O18 102.9(3) 2_776 .
O13W Ba2 O18 75.2(5) . .
O16 Ba2 O18 113.9(2) . .
O18W Ba2 O18 131.8(5) . .
O15 Ba2 O18 71.8(2) . .
O16W Ba2 O18 146.4(4) . .
O17 Ba2 O18 43.0(2) . .
C9 C1 N3 111.7(9) . .
O4 C2 O3 124.6(11) . .
O4 C2 C28 117.0(11) . .
O3 C2 C28 118.4(11) . .
O10 C3 O9 122.5(13) . .
O10 C3 C7 119.5(12) . .
O9 C3 C7 117.9(10) . .
N1 C4 C9 110.9(9) . .
N3 C5 C12 108.2(9) . .
O6 C6 O5 125.8(11) . .
O6 C6 C27 117.7(11) . .
O5 C6 C27 116.5(11) . .
C3 C7 N1 108.4(10) . .
N4 C8 C19 108.6(10) . .
O7 C9 C1 110.6(9) . .
O7 C9 C4 108.5(9) . .
C1 C9 C4 110.3(10) . .
N4 C10 C22 111.2(9) . .
C26 C11 N4 111.7(10) . .
O14 C12 O13 125.0(12) . .
O14 C12 C5 117.8(11) . .
O13 C12 C5 117.2(10) . .
O22 C13 O21 124.8(13) . .
O22 C13 C16 119.8(12) . .
O21 C13 C16 115.4(11) . .
N3 C14 C21 110.1(10) . .
C20 C15 N1 111.6(12) . .
N2 C16 C13 109.0(10) . .
N2 C17 C26 111.4(11) . .
O24 C18 O23 125.4(14) . .
O24 C18 C23 117.9(13) . .
O23 C18 C23 116.6(11) . .
O20 C19 O19 124.8(13) . .
O20 C19 C8 119.0(11) . .
O19 C19 C8 116.2(10) . .
O11 C20 O12 123.6(17) . .
O11 C20 C15 118.9(12) . .
O12 C20 C15 117.5(16) . .
O16 C21 O15 124.3(12) . .
O16 C21 C14 117.7(11) . .
O15 C21 C14 117.9(10) . .
O17 C22 O18 122.7(12) . .
O17 C22 C10 119.2(11) . .
O18 C22 C10 118.0(11) . .
N2 C23 C18 110.9(11) . .
O1 Fe1 O7 93.3(3) . .
O1 Fe1 O6 94.7(3) . .
O7 Fe1 O6 171.7(3) . .
O1 Fe1 O15 106.0(3) . .
O7 Fe1 O15 89.0(3) . .
O6 Fe1 O15 86.6(3) . .
O1 Fe1 O13 100.1(3) . .
O7 Fe1 O13 93.3(3) . .
O6 Fe1 O13 87.6(3) . .
O15 Fe1 O13 153.6(3) . .
O1 Fe1 N3 174.2(3) . .
O7 Fe1 N3 82.3(3) . .
O6 Fe1 N3 89.9(3) . .
O15 Fe1 N3 77.7(3) . .
O13 Fe1 N3 76.5(3) . .
O1 Fe2 O8 94.5(3) . .
O1 Fe2 O5 95.0(3) . .
O8 Fe2 O5 170.0(3) . .
O1 Fe2 O19 101.5(3) . .
O8 Fe2 O19 93.0(3) . .
O5 Fe2 O19 87.8(3) . .
O1 Fe2 O18 102.8(3) . .
O8 Fe2 O18 89.0(3) . .
O5 Fe2 O18 86.1(4) . .
O19 Fe2 O18 155.4(3) . .
O1 Fe2 N4 176.2(4) . .
O8 Fe2 N4 82.1(3) . .
O5 Fe2 N4 88.4(3) . .
O19 Fe2 N4 76.9(3) . .
O18 Fe2 N4 79.0(3) . .
O2 Fe3 O23 107.9(4) . .
O2 Fe3 O8 92.0(3) . .
O23 Fe3 O8 90.9(3) . .
O2 Fe3 O21 97.0(4) . .
O23 Fe3 O21 154.8(4) . .
O8 Fe3 O21 91.7(3) . .
O2 Fe3 O3 94.5(3) . .
O23 Fe3 O3 86.6(4) . .
O8 Fe3 O3 173.5(3) . .
O21 Fe3 O3 88.1(4) . .
O2 Fe3 N2 172.2(4) . .
O23 Fe3 N2 77.5(4) . .
O8 Fe3 N2 82.3(3) . .
O21 Fe3 N2 78.0(3) . .
O3 Fe3 N2 91.3(3) . .
O2 Fe4 O11 104.7(4) . .
O2 Fe4 O4 95.1(4) . .
O11 Fe4 O4 88.2(4) . .
O2 Fe4 O7 93.2(3) . .
O11 Fe4 O7 89.1(3) . .
O4 Fe4 O7 171.7(3) . .
O2 Fe4 O9 98.9(4) . .
O11 Fe4 O9 156.2(4) . .
O4 Fe4 O9 86.7(4) . .
O7 Fe4 O9 92.7(3) . .
O2 Fe4 N1 174.1(4) . .
O11 Fe4 N1 79.1(4) . .
O4 Fe4 N1 89.5(3) . .
O7 Fe4 N1 82.3(3) . .
O9 Fe4 N1 77.6(4) . .
C15 N1 C4 114.1(10) . .
C15 N1 C7 116.4(10) . .
C4 N1 C7 108.1(9) . .
C15 N1 Fe4 105.8(9) . .
C4 N1 Fe4 105.1(6) . .
C7 N1 Fe4 106.5(7) . .
C23 N2 C17 115.1(10) . .
C23 N2 C16 112.4(10) . .
C17 N2 C16 109.3(11) . .
C23 N2 Fe3 107.5(8) . .
C17 N2 Fe3 106.3(7) . .
C16 N2 Fe3 105.6(7) . .
C14 N3 C5 113.2(9) . .
C14 N3 C1 113.7(9) . .
C5 N3 C1 109.6(9) . .
C14 N3 Fe1 109.6(7) . .
C5 N3 Fe1 105.9(7) . .
C1 N3 Fe1 104.1(6) . .
C10 N4 C8 114.7(10) . .
C10 N4 C11 114.2(10) . .
C8 N4 C11 109.2(10) . .
C10 N4 Fe2 107.6(7) . .
C8 N4 Fe2 104.4(7) . .
C11 N4 Fe2 105.9(7) . .
Fe2 O1 Fe1 131.0(4) . .
Fe3 O2 Fe4 134.4(5) . .
C2 O3 Fe3 134.2(8) . .
C2 O4 Fe4 134.7(8) . .
C6 O5 Fe2 133.4(7) . .
C6 O6 Fe1 134.0(8) . .
C9 O7 Fe1 112.8(6) . .
C9 O7 Fe4 111.5(6) . .
Fe1 O7 Fe4 131.1(4) . .
C26 O8 Fe3 111.8(7) . .
C26 O8 Fe2 113.9(7) . .
Fe3 O8 Fe2 131.6(4) . .
C3 O9 Fe4 117.4(7) . .
C20 O11 Fe4 118.0(9) . .
C12 O13 Fe1 118.1(7) . .
C21 O15 Fe1 119.7(8) . .
C21 O15 Ba2 93.3(7) . .
Fe1 O15 Ba2 142.9(4) . .
C21 O16 Ba2 96.8(8) . .
C22 O17 Ba2 141.2(9) . 2_776
C22 O17 Ba2 96.9(8) . .
Ba2 O17 Ba2 114.9(3) 2_776 .
C22 O18 Fe2 118.0(8) . .
C22 O18 Ba2 95.3(7) . .
Fe2 O18 Ba2 143.2(4) . .
C19 O19 Fe2 118.7(8) . .
C13 O21 Fe3 119.4(8) . .
C18 O23 Fe3 119.4(9) . .
Ba1 O6W Ba1 94.2(3) 2_765 .
Ba1 O12W Ba1 92.6(3) . 2_765
O8 C26 C11 113.0(10) . .
O8 C26 C17 110.6(11) . .
C11 C26 C17 111.4(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O10W 2.88(4) .
Ba1 O5W 2.75(2) .
Ba1 O9W 2.76(3) .
Ba1 O19W 2.793(12) .
Ba1 O8W 2.799(12) .
Ba1 O7W 2.830(12) .
Ba1 O6W 2.897(9) 2_765
Ba1 O6W 2.904(10) .
Ba1 O12W 2.927(13) .
Ba1 O12W 2.950(10) 2_765
Ba1 Ba1 4.2502(17) 2_765
Ba2 O17W 2.712(13) .
Ba2 O17 2.737(9) 2_776
Ba2 O13W 2.73(2) .
Ba2 O16 2.833(10) .
Ba2 O18W 2.886(15) .
Ba2 O15 2.896(8) .
Ba2 O16W 2.96(2) .
Ba2 O17 3.002(10) .
Ba2 O18 3.011(8) .
C27 C6 1.499(16) .
C28 C2 1.513(17) .
C1 C9 1.488(15) .
C1 N3 1.490(14) .
C2 O4 1.260(14) .
C2 O3 1.263(15) .
C3 O10 1.216(16) .
C3 O9 1.313(15) .
C3 C7 1.482(18) .
C4 N1 1.489(14) .
C4 C9 1.521(16) .
C5 N3 1.486(14) .
C5 C12 1.528(17) .
C6 O6 1.245(14) .
C6 O5 1.259(15) .
C7 N1 1.530(15) .
C8 N4 1.499(15) .
C8 C19 1.523(18) .
C9 O7 1.410(14) .
C10 N4 1.467(15) .
C10 C22 1.512(18) .
C11 C26 1.488(18) .
C11 N4 1.504(15) .
C12 O14 1.234(14) .
C12 O13 1.268(14) .
C13 O22 1.213(16) .
C13 O21 1.282(15) .
C13 C16 1.544(18) .
C14 N3 1.444(14) .
C14 C21 1.555(18) .
C15 C20 1.48(2) .
C15 N1 1.476(16) .
C16 N2 1.504(16) .
C17 N2 1.478(16) .
C17 C26 1.513(18) .
C18 O24 1.241(16) .
C18 O23 1.273(16) .
C18 C23 1.51(2) .
C19 O20 1.219(15) .
C19 O19 1.266(14) .
C20 O11 1.241(19) .
C20 O12 1.268(17) .
C21 O16 1.224(14) .
C21 O15 1.241(14) .
C22 O17 1.231(15) .
C22 O18 1.281(15) .
C23 N2 1.466(16) .
Fe1 O1 1.866(7) .
Fe1 O7 2.016(7) .
Fe1 O6 2.033(8) .
Fe1 O15 2.038(8) .
Fe1 O13 2.044(8) .
Fe1 N3 2.198(9) .
Fe2 O1 1.856(8) .
Fe2 O8 2.027(7) .
Fe2 O5 2.029(8) .
Fe2 O19 2.034(8) .
Fe2 O18 2.037(8) .
Fe2 N4 2.193(10) .
Fe3 O2 1.850(8) .
Fe3 O23 2.017(9) .
Fe3 O8 2.023(7) .
Fe3 O21 2.033(8) .
Fe3 O3 2.035(8) .
Fe3 N2 2.186(9) .
Fe4 O2 1.846(8) .
Fe4 O11 2.012(9) .
Fe4 O4 2.021(8) .
Fe4 O7 2.040(7) .
Fe4 O9 2.046(8) .
Fe4 N1 2.176(10) .
O8 C26 1.417(14) .
O17 Ba2 2.737(9) 2_776
O6W Ba1 2.897(9) 2_765
O12W Ba1 2.950(10) 2_765
