#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/54/7015444.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_7015444
loop_
_publ_author_name
'Mason, Kevin'
'Gass, Ian A.'
'White, Fraser J.'
'Papaefstathiou, Giannis S.'
'Brechin, Euan K.'
'Tasker, Peter A.'
_publ_section_title
;
 Hexa- and octanuclear iron(III) salicylaldoxime clusters.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2875
_journal_page_last               2881
_journal_paper_doi               10.1039/c0dt01593h
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'Kevin Mason'
_chemical_formula_moiety         'C71.70 H73.10 Fe8 N22.90 O17.70'
_chemical_formula_sum            'C71.7 H73.1 Fe8 N22.9 O17.7'
_chemical_formula_weight         1985.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 114.382(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9923(4)
_cell_length_b                   28.0040(10)
_cell_length_c                   13.3217(5)
_cell_measurement_reflns_used    8144
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.2575
_cell_measurement_theta_min      2.365
_cell_volume                     4074.8(3)
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_molecular_graphics    Shelxp
_computing_publication_material  'Platon, encifer'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Shelxs Sheldrick'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       '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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38657
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  0.8423
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2026
_exptl_crystal_recrystallization_method
'slow evaporation of MeOH/pyridine solution'
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         8336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0424
_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)+(0.0439P)²+3.7867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                6650
_reflns_number_total             8336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01593h.txt
_cod_data_source_block           pt9026
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C71.70 H73.10 Fe8 N22.90 O17.70'
_cod_database_code               7015444
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.61922(4) 0.028358(15) 0.05800(3) 0.01830(11) Uani 1 1 d . . .
Fe2 Fe 0.37034(4) 0.083783(15) -0.05245(3) 0.01881(11) Uani 1 1 d . . .
Fe3 Fe 0.35704(4) 0.147256(16) -0.34707(4) 0.02147(12) Uani 1 1 d . . .
Fe4 Fe 0.42615(4) 0.045663(15) -0.23926(3) 0.01912(11) Uani 1 1 d . . .
O123 O 0.47126(18) 0.02921(7) -0.08528(16) 0.0176(4) Uani 1 1 d . . .
C1A C 0.8391(3) 0.08944(11) 0.1186(3) 0.0230(7) Uani 1 1 d . . .
O1A O 0.73268(19) 0.07209(7) 0.04740(17) 0.0231(5) Uani 1 1 d . . .
C2A C 0.8819(3) 0.08434(11) 0.2345(3) 0.0244(7) Uani 1 1 d . . .
C3A C 0.9908(3) 0.10806(12) 0.3012(3) 0.0317(8) Uani 1 1 d . . .
H3A H 1.0197 0.1058 0.3791 0.038 Uiso 1 1 calc R . .
C4A C 1.0568(3) 0.13444(13) 0.2577(3) 0.0374(9) Uani 1 1 d . . .
H4A H 1.1290 0.1506 0.3052 0.045 Uiso 1 1 calc R . .
C5A C 1.0182(3) 0.13747(13) 0.1449(3) 0.0356(9) Uani 1 1 d . . .
H5A H 1.0648 0.1549 0.1145 0.043 Uiso 1 1 calc R . .
C6A C 0.9106(3) 0.11473(12) 0.0762(3) 0.0290(8) Uani 1 1 d . . .
H6A H 0.8850 0.1164 -0.0013 0.035 Uiso 1 1 calc R . .
C21A C 0.8168(3) 0.05759(11) 0.2885(3) 0.0255(7) Uani 1 1 d . . .
N22A N 0.7189(2) 0.03265(9) 0.2309(2) 0.0215(6) Uani 1 1 d . . .
O23A O 0.66159(19) 0.01242(8) 0.29148(17) 0.0241(5) Uani 1 1 d . . .
C24A C 0.8624(4) 0.05977(16) 0.4119(3) 0.0451(10) Uani 1 1 d . . .
H24A H 0.8039 0.0437 0.4345 0.068 Uiso 1 1 calc R . .
H24B H 0.8712 0.0932 0.4357 0.068 Uiso 1 1 calc R . .
H24C H 0.9421 0.0438 0.4460 0.068 Uiso 1 1 calc R . .
C1B C 0.5686(3) 0.12631(11) 0.1393(3) 0.0231(7) Uani 1 1 d . . .
O1B O 0.51470(18) 0.08456(7) 0.09117(16) 0.0205(5) Uani 1 1 d . . .
C2B C 0.5891(3) 0.16379(11) 0.0784(3) 0.0241(7) Uani 1 1 d . . .
C3B C 0.6438(3) 0.20582(12) 0.1340(3) 0.0296(8) Uani 1 1 d . . .
H3B H 0.6564 0.2316 0.0936 0.036 Uiso 1 1 calc R . .
C4B C 0.6798(3) 0.21072(13) 0.2467(3) 0.0345(8) Uani 1 1 d . . .
H4B H 0.7157 0.2396 0.2828 0.041 Uiso 1 1 calc R . .
C5B C 0.6627(3) 0.17292(13) 0.3058(3) 0.0356(8) Uani 1 1 d . . .
H5B H 0.6897 0.1755 0.3834 0.043 Uiso 1 1 calc R . .
C6B C 0.6066(3) 0.13142(12) 0.2526(3) 0.0290(8) Uani 1 1 d . . .
H6B H 0.5937 0.1060 0.2939 0.035 Uiso 1 1 calc R . .
C21B C 0.5695(3) 0.15805(11) -0.0378(3) 0.0232(7) Uani 1 1 d . . .
N22B N 0.4880(2) 0.12763(9) -0.0971(2) 0.0194(5) Uani 1 1 d . . .
O23B O 0.48531(18) 0.11745(7) -0.20075(16) 0.0206(5) Uani 1 1 d . . .
C24B C 0.6473(3) 0.18513(12) -0.0818(3) 0.0313(8) Uani 1 1 d . . .
H24D H 0.6425 0.1700 -0.1497 0.047 Uiso 1 1 calc R . .
H24E H 0.7324 0.1850 -0.0269 0.047 Uiso 1 1 calc R . .
H24F H 0.6179 0.2181 -0.0974 0.047 Uiso 1 1 calc R . .
O1C O 0.2130(2) 0.16637(8) -0.46972(17) 0.0258(5) Uani 1 1 d . . .
C1C C 0.1130(3) 0.18472(12) -0.4628(3) 0.0246(7) Uani 1 1 d . . .
C2C C 0.0621(3) 0.16497(12) -0.3935(3) 0.0269(7) Uani 1 1 d . . .
C3C C -0.0412(3) 0.18642(13) -0.3892(3) 0.0347(8) Uani 1 1 d . . .
H3C H -0.0770 0.1727 -0.3442 0.042 Uiso 1 1 calc R . .
C4C C -0.0919(3) 0.22691(14) -0.4487(3) 0.0435(10) Uani 1 1 d . . .
H4C H -0.1599 0.2419 -0.4426 0.052 Uiso 1 1 calc R . .
C5C C -0.0424(3) 0.24572(14) -0.5181(3) 0.0400(9) Uani 1 1 d . . .
H5C H -0.0778 0.2735 -0.5602 0.048 Uiso 1 1 calc R . .
C6C C 0.0568(3) 0.22468(12) -0.5263(3) 0.0324(8) Uani 1 1 d . . .
H6C H 0.0877 0.2374 -0.5759 0.039 Uiso 1 1 calc R . .
C21C C 0.1142(3) 0.12251(11) -0.3254(2) 0.0226(7) Uani 1 1 d . . .
N22C N 0.2311(2) 0.11701(9) -0.2847(2) 0.0212(6) Uani 1 1 d . . .
O23C O 0.27472(18) 0.07628(7) -0.21945(16) 0.0197(4) Uani 1 1 d . . .
C24C C 0.0333(3) 0.08693(13) -0.3045(3) 0.0319(8) Uani 1 1 d . . .
H24G H 0.0603 0.0546 -0.3115 0.048 Uiso 1 1 calc R . .
H24H H -0.0514 0.0914 -0.3584 0.048 Uiso 1 1 calc R . .
H24I H 0.0379 0.0914 -0.2299 0.048 Uiso 1 1 calc R . .
N1D N 0.3532(2) 0.21556(9) -0.2691(2) 0.0230(6) Uani 1 1 d . . .
C2D C 0.3696(3) 0.25491(12) -0.3184(3) 0.0316(8) Uani 1 1 d . . .
H2D H 0.3870 0.2514 -0.3814 0.038 Uiso 1 1 calc R . .
C3D C 0.3621(3) 0.30039(13) -0.2813(3) 0.0367(9) Uani 1 1 d . . .
H3D H 0.3716 0.3276 -0.3197 0.044 Uiso 1 1 calc R . .
C4D C 0.3408(3) 0.30574(13) -0.1881(3) 0.0348(8) Uani 1 1 d . . .
H4D H 0.3399 0.3365 -0.1586 0.042 Uiso 1 1 calc R . .
C5D C 0.3209(3) 0.26561(12) -0.1387(3) 0.0311(8) Uani 1 1 d . . .
H5D H 0.3035 0.2683 -0.0755 0.037 Uiso 1 1 calc R . .
C6D C 0.3262(3) 0.22158(12) -0.1814(3) 0.0256(7) Uani 1 1 d . . .
H6D H 0.3102 0.1941 -0.1476 0.031 Uiso 1 1 calc R . .
N1E N 0.5933(2) 0.02125(10) -0.2417(2) 0.0254(6) Uani 1 1 d . . .
C2E C 0.6743(4) 0.05131(16) -0.2499(4) 0.0544(12) Uani 1 1 d . . .
H2E H 0.6561 0.0845 -0.2561 0.065 Uiso 1 1 calc R . .
C3E C 0.7847(4) 0.03625(18) -0.2496(5) 0.0723(16) Uani 1 1 d . . .
H3E H 0.8413 0.0589 -0.2545 0.087 Uiso 1 1 calc R . .
C4E C 0.8111(4) -0.01119(17) -0.2423(4) 0.0518(11) Uani 1 1 d . . .
H4E H 0.8856 -0.0223 -0.2430 0.062 Uiso 1 1 calc R . .
C5E C 0.7278(3) -0.04244(15) -0.2338(3) 0.0403(9) Uani 1 1 d . . .
H5E H 0.7434 -0.0758 -0.2288 0.048 Uiso 1 1 calc R . .
C6E C 0.6213(3) -0.02495(12) -0.2326(3) 0.0309(8) Uani 1 1 d . . .
H6E H 0.5650 -0.0469 -0.2249 0.037 Uiso 1 1 calc R . .
O1F O 0.70841(19) -0.02643(7) 0.02536(18) 0.0214(5) Uani 0.85 1 d P . 1
C2F C 0.8295(3) -0.02310(12) 0.0372(3) 0.0295(7) Uani 0.85 1 d P A 1
H2F1 H 0.8835 -0.0175 0.1148 0.044 Uiso 0.85 1 calc PR A 1
H2F2 H 0.8369 0.0034 -0.0076 0.044 Uiso 0.85 1 calc PR A 1
H2F3 H 0.8529 -0.0530 0.0127 0.044 Uiso 0.85 1 calc PR A 1
N1F N 0.70841(19) -0.02643(7) 0.02536(18) 0.0214(5) Uani 0.15 1 d P . 2
N2F N 0.8295(3) -0.02310(12) 0.0372(3) 0.0295(7) Uani 0.15 1 d P B 2
N3F N 0.9159(17) -0.0239(8) 0.0464(17) 0.041(6) Uani 0.15 1 d P B 2
N1G N 0.2754(2) 0.13393(10) -0.0221(2) 0.0263(6) Uani 1 1 d . . .
N2G N 0.1709(3) 0.14576(10) -0.0588(2) 0.0338(7) Uani 1 1 d . . .
N3G N 0.0711(3) 0.15827(15) -0.0924(3) 0.0616(11) Uani 1 1 d . . .
N1H N 0.4752(3) 0.17226(11) -0.4033(2) 0.0336(7) Uani 1 1 d . . .
N2H N 0.5807(5) 0.16807(18) -0.3787(4) 0.0316(12) Uiso 0.65 1 d P . 1
N3H N 0.6851(6) 0.1650(2) -0.3525(6) 0.0681(18) Uiso 0.65 1 d P . 1
N2H' N 0.5581(11) 0.1568(4) -0.4202(10) 0.051(3) Uiso 0.35 1 d P . 2
N3H' N 0.6558(13) 0.1501(5) -0.4170(12) 0.074(4) Uiso 0.35 1 d P . 2
O1J O 0.37454(19) 0.07893(8) -0.38174(17) 0.0245(5) Uani 1 1 d . . .
C2J C 0.3276(5) 0.05924(15) -0.4880(3) 0.0577(13) Uani 1 1 d . . .
H2J1 H 0.3324 0.0829 -0.5402 0.086 Uiso 1 1 calc R . .
H2J2 H 0.2420 0.0500 -0.5094 0.086 Uiso 1 1 calc R . .
H2J3 H 0.3756 0.0310 -0.4886 0.086 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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
O1A Fe1 O123 107.78(9) . . ?
O1A Fe1 O1F 90.84(9) . . ?
O123 Fe1 O1F 98.27(8) . . ?
O1A Fe1 O123 167.17(9) . 3_655 ?
O123 Fe1 O123 81.55(8) . 3_655 ?
O1F Fe1 O123 78.89(8) . 3_655 ?
O1A Fe1 N22A 86.76(9) . . ?
O123 Fe1 N22A 156.75(9) . . ?
O1F Fe1 N22A 99.57(9) . . ?
O123 Fe1 N22A 87.39(9) 3_655 . ?
O1A Fe1 O1B 92.28(9) . . ?
O123 Fe1 O1B 79.98(8) . . ?
O1F Fe1 O1B 176.77(8) . . ?
O123 Fe1 O1B 98.12(8) 3_655 . ?
N22A Fe1 O1B 81.44(9) . . ?
N1G Fe2 N1F 100.58(10) . 3_655 ?
N1G Fe2 O1F 100.58(10) . 3_655 ?
N1F Fe2 O1F 0.00(14) 3_655 3_655 ?
N1G Fe2 O1B 98.27(10) . . ?
N1F Fe2 O1B 97.23(9) 3_655 . ?
O1F Fe2 O1B 97.23(9) 3_655 . ?
N1G Fe2 O23C 100.71(10) . . ?
N1F Fe2 O23C 91.12(8) 3_655 . ?
O1F Fe2 O23C 91.12(8) 3_655 . ?
O1B Fe2 O23C 157.47(8) . . ?
N1G Fe2 O123 179.40(10) . . ?
N1F Fe2 O123 78.84(8) 3_655 . ?
O1F Fe2 O123 78.84(8) 3_655 . ?
O1B Fe2 O123 81.98(8) . . ?
O23C Fe2 O123 79.17(8) . . ?
N1G Fe2 N22B 98.80(10) . . ?
N1F Fe2 N22B 160.56(9) 3_655 . ?
O1F Fe2 N22B 160.56(9) 3_655 . ?
O1B Fe2 N22B 81.25(9) . . ?
O23C Fe2 N22B 83.95(9) . . ?
O123 Fe2 N22B 81.77(8) . . ?
O1C Fe3 N1H 96.50(11) . . ?
O1C Fe3 O1J 102.47(9) . . ?
N1H Fe3 O1J 95.23(11) . . ?
O1C Fe3 O23B 166.00(9) . . ?
N1H Fe3 O23B 97.34(10) . . ?
O1J Fe3 O23B 74.14(8) . . ?
O1C Fe3 N22C 84.83(9) . . ?
N1H Fe3 N22C 177.66(11) . . ?
O1J Fe3 N22C 82.59(9) . . ?
O23B Fe3 N22C 81.27(8) . . ?
O1C Fe3 N1D 88.40(10) . . ?
N1H Fe3 N1D 91.67(11) . . ?
O1J Fe3 N1D 166.34(9) . . ?
O23B Fe3 N1D 93.32(9) . . ?
N22C Fe3 N1D 90.29(9) . . ?
O23A Fe4 O123 93.10(8) 3_655 . ?
O23A Fe4 O1J 98.36(9) 3_655 . ?
O123 Fe4 O1J 165.03(9) . . ?
O23A Fe4 O23C 91.06(9) 3_655 . ?
O123 Fe4 O23C 81.05(8) . . ?
O1J Fe4 O23C 89.09(8) . . ?
O23A Fe4 O23B 167.26(9) 3_655 . ?
O123 Fe4 O23B 92.85(8) . . ?
O1J Fe4 O23B 74.09(8) . . ?
O23C Fe4 O23B 78.76(8) . . ?
O23A Fe4 N1E 95.83(10) 3_655 . ?
O123 Fe4 N1E 94.95(9) . . ?
O1J Fe4 N1E 93.45(9) . . ?
O23C Fe4 N1E 172.23(9) . . ?
O23B Fe4 N1E 94.87(9) . . ?
Fe4 O123 Fe1 139.40(11) . . ?
Fe4 O123 Fe1 115.70(9) . 3_655 ?
Fe1 O123 Fe1 98.45(8) . 3_655 ?
Fe4 O123 Fe2 96.52(8) . . ?
Fe1 O123 Fe2 99.80(8) . . ?
Fe1 O123 Fe2 98.15(8) 3_655 . ?
O1A C1A C6A 117.7(3) . . ?
O1A C1A C2A 123.3(3) . . ?
C6A C1A C2A 118.9(3) . . ?
C1A O1A Fe1 134.2(2) . . ?
C3A C2A C1A 117.7(3) . . ?
C3A C2A C21A 118.3(3) . . ?
C1A C2A C21A 123.9(3) . . ?
C4A C3A C2A 122.2(3) . . ?
C4A C3A H3A 118.9 . . ?
C2A C3A H3A 118.9 . . ?
C3A C4A C5A 120.0(3) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A C6A 119.4(3) . . ?
C4A C5A H5A 120.3 . . ?
C6A C5A H5A 120.3 . . ?
C5A C6A C1A 121.6(3) . . ?
C5A C6A H6A 119.2 . . ?
C1A C6A H6A 119.2 . . ?
N22A C21A C2A 121.0(3) . . ?
N22A C21A C24A 119.8(3) . . ?
C2A C21A C24A 119.2(3) . . ?
C21A N22A O23A 114.8(3) . . ?
C21A N22A Fe1 129.5(2) . . ?
O23A N22A Fe1 114.83(17) . . ?
N22A O23A Fe4 118.04(17) . 3_655 ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O1B C1B C6B 118.5(3) . . ?
O1B C1B C2B 122.1(3) . . ?
C6B C1B C2B 119.4(3) . . ?
C1B O1B Fe2 121.33(19) . . ?
C1B O1B Fe1 121.13(18) . . ?
Fe2 O1B Fe1 98.25(8) . . ?
C3B C2B C1B 118.4(3) . . ?
C3B C2B C21B 118.9(3) . . ?
C1B C2B C21B 122.2(3) . . ?
C4B C3B C2B 121.6(3) . . ?
C4B C3B H3B 119.2 . . ?
C2B C3B H3B 119.2 . . ?
C5B C4B C3B 119.1(3) . . ?
C5B C4B H4B 120.4 . . ?
C3B C4B H4B 120.4 . . ?
C6B C5B C4B 120.4(3) . . ?
C6B C5B H5B 119.8 . . ?
C4B C5B H5B 119.8 . . ?
C5B C6B C1B 120.9(3) . . ?
C5B C6B H6B 119.5 . . ?
C1B C6B H6B 119.5 . . ?
N22B C21B C2B 117.8(3) . . ?
N22B C21B C24B 122.2(3) . . ?
C2B C21B C24B 120.0(3) . . ?
C21B N22B O23B 116.2(2) . . ?
C21B N22B Fe2 129.1(2) . . ?
O23B N22B Fe2 114.21(16) . . ?
N22B O23B Fe3 123.15(16) . . ?
N22B O23B Fe4 107.52(15) . . ?
Fe3 O23B Fe4 96.24(8) . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C1C O1C Fe3 124.71(19) . . ?
O1C C1C C6C 119.1(3) . . ?
O1C C1C C2C 122.3(3) . . ?
C6C C1C C2C 118.6(3) . . ?
C3C C2C C1C 119.2(3) . . ?
C3C C2C C21C 118.7(3) . . ?
C1C C2C C21C 122.2(3) . . ?
C4C C3C C2C 121.3(3) . . ?
C4C C3C H3C 119.4 . . ?
C2C C3C H3C 119.4 . . ?
C3C C4C C5C 119.2(3) . . ?
C3C C4C H4C 120.4 . . ?
C5C C4C H4C 120.4 . . ?
C6C C5C C4C 120.8(3) . . ?
C6C C5C H5C 119.6 . . ?
C4C C5C H5C 119.6 . . ?
C5C C6C C1C 120.8(3) . . ?
C5C C6C H6C 119.6 . . ?
C1C C6C H6C 119.6 . . ?
N22C C21C C2C 117.9(3) . . ?
N22C C21C C24C 121.3(3) . . ?
C2C C21C C24C 120.7(3) . . ?
C21C N22C O23C 115.0(2) . . ?
C21C N22C Fe3 126.9(2) . . ?
O23C N22C Fe3 114.51(16) . . ?
N22C O23C Fe2 119.30(16) . . ?
N22C O23C Fe4 111.85(15) . . ?
Fe2 O23C Fe4 93.00(8) . . ?
C21C C24C H24G 109.5 . . ?
C21C C24C H24H 109.5 . . ?
H24G C24C H24H 109.5 . . ?
C21C C24C H24I 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?
C2D N1D C6D 117.4(3) . . ?
C2D N1D Fe3 116.8(2) . . ?
C6D N1D Fe3 125.6(2) . . ?
N1D C2D C3D 122.7(3) . . ?
N1D C2D H2D 118.7 . . ?
C3D C2D H2D 118.7 . . ?
C4D C3D C2D 119.1(3) . . ?
C4D C3D H3D 120.5 . . ?
C2D C3D H3D 120.5 . . ?
C5D C4D C3D 118.6(3) . . ?
C5D C4D H4D 120.7 . . ?
C3D C4D H4D 120.7 . . ?
C6D C5D C4D 119.4(3) . . ?
C6D C5D H5D 120.3 . . ?
C4D C5D H5D 120.3 . . ?
N1D C6D C5D 122.8(3) . . ?
N1D C6D H6D 118.6 . . ?
C5D C6D H6D 118.6 . . ?
C2E N1E C6E 117.4(3) . . ?
C2E N1E Fe4 121.6(2) . . ?
C6E N1E Fe4 121.0(2) . . ?
N1E C2E C3E 122.5(4) . . ?
N1E C2E H2E 118.7 . . ?
C3E C2E H2E 118.7 . . ?
C4E C3E C2E 119.4(4) . . ?
C4E C3E H3E 120.3 . . ?
C2E C3E H3E 120.3 . . ?
C3E C4E C5E 118.4(4) . . ?
C3E C4E H4E 120.8 . . ?
C5E C4E H4E 120.8 . . ?
C4E C5E C6E 119.2(4) . . ?
C4E C5E H5E 120.4 . . ?
C6E C5E H5E 120.4 . . ?
N1E C6E C5E 123.1(3) . . ?
N1E C6E H6E 118.4 . . ?
C5E C6E H6E 118.4 . . ?
C2F O1F Fe2 126.01(19) . 3_655 ?
C2F O1F Fe1 122.92(19) . . ?
Fe2 O1F Fe1 104.10(9) 3_655 . ?
N2G N1G Fe2 136.1(2) . . ?
N3G N2G N1G 178.1(4) . . ?
N2H N1H N2H' 29.2(6) . . ?
N2H N1H Fe3 135.5(3) . . ?
N2H' N1H Fe3 136.6(6) . . ?
N3H N2H N1H 178.1(8) . . ?
N3H' N2H' N1H 162.9(15) . . ?
C2J O1J Fe4 128.5(2) . . ?
C2J O1J Fe3 124.9(2) . . ?
Fe4 O1J Fe3 104.54(9) . . ?
O1J C2J H2J1 109.5 . . ?
O1J C2J H2J2 109.5 . . ?
H2J1 C2J H2J2 109.5 . . ?
O1J C2J H2J3 109.5 . . ?
H2J1 C2J H2J3 109.5 . . ?
H2J2 C2J H2J3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1A 1.879(2) . ?
Fe1 O123 1.999(2) . ?
Fe1 O1F 2.018(2) . ?
Fe1 O123 2.0577(19) 3_655 ?
Fe1 N22A 2.115(3) . ?
Fe1 O1B 2.168(2) . ?
Fe2 N1G 1.953(3) . ?
Fe2 N1F 1.970(2) 3_655 ?
Fe2 O1F 1.970(2) 3_655 ?
Fe2 O1B 1.981(2) . ?
Fe2 O23C 2.050(2) . ?
Fe2 O123 2.104(2) . ?
Fe2 N22B 2.132(2) . ?
Fe3 O1C 1.900(2) . ?
Fe3 N1H 1.984(3) . ?
Fe3 O1J 2.000(2) . ?
Fe3 O23B 2.094(2) . ?
Fe3 N22C 2.174(2) . ?
Fe3 N1D 2.186(3) . ?
Fe4 O23A 1.906(2) 3_655 ?
Fe4 O123 1.948(2) . ?
Fe4 O1J 1.971(2) . ?
Fe4 O23C 2.121(2) . ?
Fe4 O23B 2.123(2) . ?
Fe4 N1E 2.131(3) . ?
O123 Fe1 2.0578(19) 3_655 ?
C1A O1A 1.329(4) . ?
C1A C6A 1.398(4) . ?
C1A C2A 1.419(4) . ?
C2A C3A 1.406(4) . ?
C2A C21A 1.467(4) . ?
C3A C4A 1.374(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.379(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.390(5) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C21A N22A 1.308(4) . ?
C21A C24A 1.505(5) . ?
N22A O23A 1.380(3) . ?
O23A Fe4 1.906(2) 3_655 ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C1B O1B 1.362(4) . ?
C1B C6B 1.392(4) . ?
C1B C2B 1.409(4) . ?
C2B C3B 1.401(4) . ?
C2B C21B 1.476(4) . ?
C3B C4B 1.386(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.384(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.383(5) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C21B N22B 1.291(4) . ?
C21B C24B 1.497(4) . ?
N22B O23B 1.398(3) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
O1C C1C 1.343(4) . ?
C1C C6C 1.397(5) . ?
C1C C2C 1.412(4) . ?
C2C C3C 1.400(5) . ?
C2C C21C 1.470(4) . ?
C3C C4C 1.373(5) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.391(5) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.372(5) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C21C N22C 1.286(4) . ?
C21C C24C 1.495(4) . ?
N22C O23C 1.398(3) . ?
C24C H24G 0.9800 . ?
C24C H24H 0.9800 . ?
C24C H24I 0.9800 . ?
N1D C2D 1.338(4) . ?
N1D C6D 1.345(4) . ?
C2D C3D 1.382(5) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.375(5) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.372(5) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.371(5) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
N1E C2E 1.323(4) . ?
N1E C6E 1.329(4) . ?
C2E C3E 1.389(6) . ?
C2E H2E 0.9500 . ?
C3E C4E 1.360(6) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.367(6) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.374(5) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
O1F C2F 1.398(4) . ?
O1F Fe2 1.971(2) 3_655 ?
C2F H2F1 0.9800 . ?
C2F H2F2 0.9800 . ?
C2F H2F3 0.9800 . ?
N1G N2G 1.189(4) . ?
N2G N3G 1.146(4) . ?
N1H N2H 1.174(6) . ?
N1H N2H' 1.188(12) . ?
N2H N3H 1.157(7) . ?
N2H' N3H' 1.170(15) . ?
O1J C2J 1.402(4) . ?
C2J H2J1 0.9800 . ?
C2J H2J2 0.9800 . ?
C2J H2J3 0.9800 . ?
