#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:44:03 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178791 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/45/4104531.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_4104531
loop_
_publ_author_name
'Yan-Juan Zhang'
'Tao Liu'
'Shinji Kanegawa'
'Osamu Sato'
_publ_section_title
;
 Reversible Single-Crystal-to-Single-Crystal Transformation from Achiral
 Antiferromagnetic Hexanuclears to a Chiral Ferrimagnetic Double Zigzag
 Chain
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7942
_journal_page_last               7943
_journal_paper_doi               10.1021/ja901539y
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C28 H39 B2 Fe3 N20 O7'
_chemical_formula_weight         956.96
_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                 105.729(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4328(3)
_cell_length_b                   14.2892(2)
_cell_length_c                   22.1980(4)
_cell_measurement_reflns_used    5661
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.999
_cell_volume                     4101.23(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku IP'
_diffrn_measurement_method       dtintegrate.ref
_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  0.0915
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38033
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark read'
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.921
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         9342
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0551P)²+17.6194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                6864
_reflns_number_total             9342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja901539y_si_001.cif
_cod_data_source_block           2
_cod_original_cell_volume        4101.23(13)
_cod_database_code               4104531
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
Fe2 Fe 0.47468(6) 0.02399(5) 0.16376(3) 0.01323(17) Uani 1 1 d .
Fe1 Fe 0.95658(6) -0.39105(5) 0.17849(3) 0.01294(17) Uani 1 1 d .
Fe3 Fe 0.66344(6) -0.19487(5) 0.04403(3) 0.01402(17) Uani 1 1 d .
N11 N 0.3852(3) 0.1071(3) 0.1967(2) 0.0169(9) Uani 1 1 d .
N6 N 0.8761(3) -0.4699(3) 0.2206(2) 0.0165(9) Uani 1 1 d .
N4 N 0.9995(3) -0.3169(3) 0.2557(2) 0.0151(9) Uani 1 1 d .
N15 N 0.5923(3) 0.1035(3) 0.2043(2) 0.0143(9) Uani 1 1 d .
C24 C 0.5529(4) -0.0604(4) 0.1274(2) 0.0164(11) Uani 1 1 d .
N5 N 0.9191(3) -0.4998(3) 0.2800(2) 0.0159(9) Uani 1 1 d .
N13 N 0.5013(3) -0.0493(3) 0.2421(2) 0.0162(9) Uani 1 1 d .
N18 N 0.5933(4) -0.1124(3) 0.1018(2) 0.0199(10) Uani 1 1 d .
N3 N 1.0299(3) -0.3611(3) 0.3123(2) 0.0173(9) Uani 1 1 d .
N2 N 1.0773(3) -0.4714(3) 0.2126(2) 0.0160(9) Uani 1 1 d .
N1 N 1.0984(3) -0.5016(3) 0.2730(2) 0.0164(9) Uani 1 1 d .
C10 C 1.0309(4) -0.3151(4) 0.1345(3) 0.0208(12) Uani 1 1 d .
O1 O 0.7637(3) -0.0816(3) 0.04561(19) 0.0248(9) Uani 1 1 d D
N14 N 0.6034(3) 0.1336(3) 0.2639(2) 0.0166(9) Uani 1 1 d .
N9 N 0.7752(4) -0.2614(3) 0.1191(2) 0.0199(10) Uani 1 1 d .
N10 N 0.4176(3) 0.1341(3) 0.2582(2) 0.0182(10) Uani 1 1 d .
C11 C 0.9142(4) -0.4646(4) 0.1033(3) 0.0179(11) Uani 1 1 d .
N17 N 0.4349(4) 0.1352(3) 0.0418(2) 0.0228(11) Uani 1 1 d .
C12 C 0.8418(4) -0.3098(4) 0.1430(2) 0.0154(10) Uani 1 1 d .
C3 C 1.1505(4) -0.5051(4) 0.1885(3) 0.0198(12) Uani 1 1 d .
H3 H 1.1546 -0.4947 0.1470 0.024 Uiso 1 1 calc R
C19 C 0.6879(4) 0.1872(4) 0.2820(3) 0.0210(12) Uani 1 1 d .
H19 H 0.7126 0.2163 0.3218 0.025 Uiso 1 1 calc R
C27 C 0.8088(5) -0.3011(4) -0.0321(3) 0.0265(13) Uani 1 1 d .
N12 N 0.5231(4) -0.0053(3) 0.2979(2) 0.0223(10) Uani 1 1 d .
C21 C 0.6711(4) 0.1392(4) 0.1855(3) 0.0185(11) Uani 1 1 d .
H21 H 0.6828 0.1291 0.1457 0.022 Uiso 1 1 calc R
C9 C 0.7810(4) -0.5040(4) 0.2026(3) 0.0217(12) Uani 1 1 d .
H9 H 0.7335 -0.4940 0.1628 0.026 Uiso 1 1 calc R
O2 O 0.5619(3) -0.3045(3) 0.0420(2) 0.0313(10) Uani 1 1 d D
N19 N 0.7452(4) -0.2707(4) -0.0143(2) 0.0302(12) Uani 1 1 d .
N8 N 0.8894(4) -0.5098(4) 0.0587(2) 0.0291(12) Uani 1 1 d .
C20 C 0.7333(4) 0.1931(4) 0.2332(3) 0.0215(12) Uani 1 1 d .
H20 H 0.7939 0.2268 0.2324 0.026 Uiso 1 1 calc R
C8 C 0.7612(5) -0.5565(4) 0.2505(3) 0.0277(14) Uani 1 1 d .
H8 H 0.6989 -0.5882 0.2502 0.033 Uiso 1 1 calc R
C4 C 1.0574(4) -0.2979(4) 0.3584(3) 0.0232(12) Uani 1 1 d .
H4 H 1.0816 -0.3113 0.4018 0.028 Uiso 1 1 calc R
C7 C 0.8503(5) -0.5530(4) 0.2984(3) 0.0236(12) Uani 1 1 d .
H7 H 0.8615 -0.5831 0.3378 0.028 Uiso 1 1 calc R
C1 C 1.1837(4) -0.5540(4) 0.2859(3) 0.0212(12) Uani 1 1 d .
H1 H 1.2144 -0.5837 0.3248 0.025 Uiso 1 1 calc R
C13 C 0.3433(4) 0.1848(4) 0.2714(3) 0.0226(12) Uani 1 1 d .
H13 H 0.3461 0.2115 0.3110 0.027 Uiso 1 1 calc R
C14 C 0.2615(5) 0.1927(4) 0.2183(3) 0.0262(13) Uani 1 1 d .
H14 H 0.1987 0.2261 0.2138 0.031 Uiso 1 1 calc R
C22 C 0.3586(5) -0.0520(4) 0.1235(3) 0.0239(13) Uani 1 1 d .
C15 C 0.2905(4) 0.1416(4) 0.1730(3) 0.0205(12) Uani 1 1 d .
H15 H 0.2493 0.1326 0.1312 0.025 Uiso 1 1 calc R
C2 C 1.2204(4) -0.5580(4) 0.2337(3) 0.0216(12) Uani 1 1 d .
H2 H 1.2801 -0.5899 0.2293 0.026 Uiso 1 1 calc R
C6 C 1.0079(4) -0.2250(4) 0.2680(3) 0.0185(11) Uani 1 1 d .
H6 H 0.9913 -0.1769 0.2374 0.022 Uiso 1 1 calc R
N7 N 1.0738(4) -0.2725(4) 0.1058(3) 0.0327(13) Uani 1 1 d .
C5 C 1.0445(5) -0.2104(4) 0.3319(3) 0.0246(13) Uani 1 1 d .
H5 H 1.0579 -0.1520 0.3530 0.030 Uiso 1 1 calc R
C17 C 0.5326(6) -0.1562(4) 0.3180(3) 0.0342(16) Uani 1 1 d .
H17 H 0.5418 -0.2147 0.3391 0.041 Uiso 1 1 calc R
C18 C 0.5059(5) -0.1411(4) 0.2544(3) 0.0240(12) Uani 1 1 d .
H18 H 0.4925 -0.1890 0.2236 0.029 Uiso 1 1 calc R
B1 B 1.0295(5) -0.4675(4) 0.3143(3) 0.0188(13) Uani 1 1 d .
B2 B 0.5243(5) 0.1029(4) 0.2993(3) 0.0206(13) Uani 1 1 d .
N16 N 0.2910(5) -0.0976(5) 0.0974(3) 0.0456(16) Uani 1 1 d .
C16 C 0.5430(5) -0.0686(4) 0.3445(3) 0.0281(14) Uani 1 1 d .
H16 H 0.5611 -0.0551 0.3880 0.034 Uiso 1 1 calc R
C28 C 0.8941(6) -0.3382(6) -0.0535(4) 0.0472(19) Uani 1 1 d .
H28A H 0.9568 -0.3020 -0.0349 0.071 Uiso 1 1 calc R
H28B H 0.8772 -0.3338 -0.0992 0.071 Uiso 1 1 calc R
H28C H 0.9057 -0.4039 -0.0408 0.071 Uiso 1 1 calc R
O5 O 0.6641(4) 0.0916(3) 0.0341(2) 0.0396(12) Uani 1 1 d D
O3 O 1.0915(4) -0.1389(4) 0.0178(3) 0.0535(15) Uani 1 1 d .
O6 O 0.7858(4) -0.6139(4) -0.0500(2) 0.0556(15) Uani 1 1 d .
O4 O 0.8917(4) -0.0763(4) -0.0333(3) 0.0477(13) Uani 1 1 d D
N20 N 0.6210(7) -0.4934(5) 0.0402(4) 0.085(3) Uani 1 1 d .
C26 C 0.6317(7) -0.5697(7) 0.0619(4) 0.056(2) Uani 1 1 d .
C25 C 0.6622(9) -0.6639(6) 0.0873(5) 0.073(3) Uani 1 1 d .
H25A H 0.7366 -0.6648 0.1080 0.109 Uiso 1 1 calc R
H25B H 0.6465 -0.7097 0.0531 0.109 Uiso 1 1 calc R
H25C H 0.6238 -0.6800 0.1177 0.109 Uiso 1 1 calc R
O7 O 0.6357(5) -0.7367(5) -0.0492(3) 0.0728(18) Uani 1 1 d .
H1WA H 0.799(4) -0.083(4) 0.014(2) 0.020(16) Uiso 1 1 d D
H2WA H 0.591(5) -0.365(3) 0.047(4) 0.06(3) Uiso 1 1 d D
H2WB H 0.492(3) -0.311(5) 0.043(4) 0.08(3) Uiso 1 1 d D
H1WB H 0.713(5) -0.034(4) 0.034(3) 0.08(3) Uiso 1 1 d D
C23 C 0.4508(4) 0.0933(4) 0.0875(2) 0.0158(11) Uani 1 1 d .
H3WA H 1.170(5) -0.124(4) 0.039(3) 0.031(17) Uiso 1 1 d D
H4WA H 0.907(5) -0.0105(16) -0.031(3) 0.05(2) Uiso 1 1 d D
H3WB H 1.086(8) -0.189(8) 0.049(6) 0.13(5) Uiso 1 1 d D
H4WB H 0.952(5) -0.105(5) -0.005(4) 0.11(4) Uiso 1 1 d D
H5WA H 0.597(4) 0.106(6) 0.041(4) 0.11(4) Uiso 1 1 d D
H5WB H 0.671(6) 0.139(4) 0.004(3) 0.06(2) Uiso 1 1 d 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'
B B 0.0013 0.0007 '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'
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
C22 Fe2 C23 87.7(2) . .
C22 Fe2 C24 85.2(2) . .
C23 Fe2 C24 86.1(2) . .
C22 Fe2 N15 179.1(2) . .
C23 Fe2 N15 91.6(2) . .
C24 Fe2 N15 95.3(2) . .
C22 Fe2 N11 90.8(2) . .
C23 Fe2 N11 92.5(2) . .
C24 Fe2 N11 175.8(2) . .
N15 Fe2 N11 88.69(18) . .
C22 Fe2 N13 92.3(2) . .
C23 Fe2 N13 178.9(2) . .
C24 Fe2 N13 92.8(2) . .
N15 Fe2 N13 88.42(18) . .
N11 Fe2 N13 88.60(18) . .
C10 Fe1 C12 85.4(2) . .
C10 Fe1 C11 86.5(2) . .
C12 Fe1 C11 87.6(2) . .
C10 Fe1 N2 92.2(2) . .
C12 Fe1 N2 177.6(2) . .
C11 Fe1 N2 92.0(2) . .
C10 Fe1 N4 94.0(2) . .
C12 Fe1 N4 92.55(19) . .
C11 Fe1 N4 179.5(2) . .
N2 Fe1 N4 87.84(18) . .
C10 Fe1 N6 177.8(2) . .
C12 Fe1 N6 93.3(2) . .
C11 Fe1 N6 91.6(2) . .
N2 Fe1 N6 89.11(18) . .
N4 Fe1 N6 87.92(18) . .
O2 Fe3 O1 178.77(18) . .
O2 Fe3 N9 89.95(18) . .
O1 Fe3 N9 91.04(17) . .
O2 Fe3 N18 92.02(18) . .
O1 Fe3 N18 87.16(17) . .
N9 Fe3 N18 96.21(17) . .
O2 Fe3 N17 92.15(18) . 3_655
O1 Fe3 N17 86.98(17) . 3_655
N9 Fe3 N17 170.73(18) . 3_655
N18 Fe3 N17 92.74(17) . 3_655
O2 Fe3 N19 92.6(2) . .
O1 Fe3 N19 88.21(19) . .
N9 Fe3 N19 83.24(18) . .
N18 Fe3 N19 175.3(2) . .
N17 Fe3 N19 87.64(18) 3_655 .
C15 N11 N10 107.5(4) . .
C15 N11 Fe2 133.7(4) . .
N10 N11 Fe2 118.7(3) . .
C9 N6 N5 107.4(4) . .
C9 N6 Fe1 132.7(4) . .
N5 N6 Fe1 119.9(3) . .
C6 N4 N3 106.1(4) . .
C6 N4 Fe1 134.1(4) . .
N3 N4 Fe1 119.8(3) . .
C21 N15 N14 107.1(4) . .
C21 N15 Fe2 133.3(4) . .
N14 N15 Fe2 119.5(3) . .
N18 C24 Fe2 174.8(5) . .
C7 N5 N6 109.1(5) . .
C7 N5 B1 131.9(5) . .
N6 N5 B1 119.0(4) . .
C18 N13 N12 106.4(5) . .
C18 N13 Fe2 133.4(4) . .
N12 N13 Fe2 120.2(3) . .
C24 N18 Fe3 172.0(4) . .
C4 N3 N4 110.0(4) . .
C4 N3 B1 130.9(5) . .
N4 N3 B1 119.1(4) . .
C3 N2 N1 107.6(4) . .
C3 N2 Fe1 132.8(4) . .
N1 N2 Fe1 119.6(3) . .
C1 N1 N2 109.0(4) . .
C1 N1 B1 131.9(5) . .
N2 N1 B1 119.0(4) . .
N7 C10 Fe1 176.8(5) . .
Fe3 O1 H1WA 115(4) . .
Fe3 O1 H1WB 98(5) . .
H1WA O1 H1WB 106(3) . .
C19 N14 N15 109.5(4) . .
C19 N14 B2 130.8(5) . .
N15 N14 B2 119.7(4) . .
C12 N9 Fe3 158.1(4) . .
C13 N10 N11 108.6(5) . .
C13 N10 B2 131.3(5) . .
N11 N10 B2 120.1(4) . .
N8 C11 Fe1 179.0(5) . .
C23 N17 Fe3 154.4(4) . 3_655
N9 C12 Fe1 176.4(5) . .
N2 C3 C2 109.5(5) . .
N2 C3 H3 125.3 . .
C2 C3 H3 125.3 . .
N14 C19 C20 108.5(5) . .
N14 C19 H19 125.7 . .
C20 C19 H19 125.7 . .
N19 C27 C28 177.8(7) . .
C16 N12 N13 110.0(5) . .
C16 N12 B2 131.2(5) . .
N13 N12 B2 118.8(4) . .
N15 C21 C20 109.7(5) . .
N15 C21 H21 125.2 . .
C20 C21 H21 125.2 . .
N6 C9 C8 109.7(5) . .
N6 C9 H9 125.1 . .
C8 C9 H9 125.1 . .
Fe3 O2 H2WA 117(4) . .
Fe3 O2 H2WB 136(4) . .
H2WA O2 H2WB 107(3) . .
C27 N19 Fe3 161.6(5) . .
C19 C20 C21 105.1(5) . .
C19 C20 H20 127.4 . .
C21 C20 H20 127.4 . .
C7 C8 C9 105.5(5) . .
C7 C8 H8 127.3 . .
C9 C8 H8 127.3 . .
N3 C4 C5 108.1(5) . .
N3 C4 H4 126.0 . .
C5 C4 H4 126.0 . .
N5 C7 C8 108.2(5) . .
N5 C7 H7 125.9 . .
C8 C7 H7 125.9 . .
N1 C1 C2 109.0(5) . .
N1 C1 H1 125.5 . .
C2 C1 H1 125.5 . .
N10 C13 C14 109.1(5) . .
N10 C13 H13 125.4 . .
C14 C13 H13 125.4 . .
C13 C14 C15 105.2(5) . .
C13 C14 H14 127.4 . .
C15 C14 H14 127.4 . .
N16 C22 Fe2 177.2(6) . .
N11 C15 C14 109.6(5) . .
N11 C15 H15 125.2 . .
C14 C15 H15 125.2 . .
C1 C2 C3 104.9(5) . .
C1 C2 H2 127.5 . .
C3 C2 H2 127.5 . .
N4 C6 C5 110.1(5) . .
N4 C6 H6 125.0 . .
C5 C6 H6 125.0 . .
C4 C5 C6 105.7(5) . .
C4 C5 H5 127.2 . .
C6 C5 H5 127.2 . .
C18 C17 C16 105.3(5) . .
C18 C17 H17 127.3 . .
C16 C17 H17 127.3 . .
N13 C18 C17 110.4(5) . .
N13 C18 H18 124.8 . .
C17 C18 H18 124.8 . .
N3 B1 N1 106.9(5) . .
N3 B1 N5 107.2(4) . .
N1 B1 N5 105.2(4) . .
N10 B2 N12 105.9(5) . .
N10 B2 N14 105.9(4) . .
N12 B2 N14 106.2(4) . .
N12 C16 C17 107.9(5) . .
N12 C16 H16 126.0 . .
C17 C16 H16 126.0 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
H5WA O5 H5WB 103(3) . .
H3WA O3 H3WB 95(6) . .
H4WA O4 H4WB 105(3) . .
N20 C26 C25 170.6(11) . .
C26 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C26 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N17 C23 Fe2 178.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe2 C22 1.911(6) .
Fe2 C23 1.913(5) .
Fe2 C24 1.916(5) .
Fe2 N15 1.956(4) .
Fe2 N11 1.966(4) .
Fe2 N13 1.977(4) .
Fe1 C10 1.912(6) .
Fe1 C12 1.920(5) .
Fe1 C11 1.924(5) .
Fe1 N2 1.964(4) .
Fe1 N4 1.964(4) .
Fe1 N6 1.965(4) .
Fe3 O2 2.070(4) .
Fe3 O1 2.100(4) .
Fe3 N9 2.140(5) .
Fe3 N18 2.139(5) .
Fe3 N17 2.177(5) 3_655
Fe3 N19 2.197(5) .
N11 C15 1.333(7) .
N11 N10 1.370(6) .
N6 C9 1.324(7) .
N6 N5 1.356(6) .
N4 C6 1.339(7) .
N4 N3 1.367(6) .
N15 C21 1.339(7) .
N15 N14 1.360(6) .
C24 N18 1.155(7) .
N5 C7 1.344(7) .
N5 B1 1.543(8) .
N13 C18 1.338(7) .
N13 N12 1.349(7) .
N3 C4 1.338(7) .
N3 B1 1.521(7) .
N2 C3 1.330(7) .
N2 N1 1.363(6) .
N1 C1 1.333(7) .
N1 B1 1.546(8) .
C10 N7 1.143(7) .
O1 H1WA 0.954(19) .
O1 H1WB 0.95(2) .
N14 C19 1.337(7) .
N14 B2 1.546(8) .
N9 C12 1.141(7) .
N10 C13 1.329(7) .
N10 B2 1.542(8) .
C11 N8 1.152(7) .
N17 C23 1.146(7) .
N17 Fe3 2.177(5) 3_655
C3 C2 1.395(8) .
C3 H3 0.9500 .
C19 C20 1.383(8) .
C19 H19 0.9500 .
C27 N19 1.121(8) .
C27 C28 1.455(9) .
N12 C16 1.345(7) .
N12 B2 1.547(8) .
C21 C20 1.390(8) .
C21 H21 0.9500 .
C9 C8 1.385(8) .
C9 H9 0.9500 .
O2 H2WA 0.94(2) .
O2 H2WB 0.95(2) .
C20 H20 0.9500 .
C8 C7 1.369(9) .
C8 H8 0.9500 .
C4 C5 1.372(8) .
C4 H4 0.9500 .
C7 H7 0.9500 .
C1 C2 1.377(8) .
C1 H1 0.9500 .
C13 C14 1.381(9) .
C13 H13 0.9500 .
C14 C15 1.382(8) .
C14 H14 0.9500 .
C22 N16 1.140(8) .
C15 H15 0.9500 .
C2 H2 0.9500 .
C6 C5 1.385(8) .
C6 H6 0.9500 .
C5 H5 0.9500 .
C17 C18 1.376(9) .
C17 C16 1.374(9) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C16 H16 0.9500 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
O5 H5WA 0.97(2) .
O5 H5WB 0.97(2) .
O3 H3WA 1.05(7) .
O3 H3WB 1.01(10) .
O4 H4WA 0.96(2) .
O4 H4WB 0.96(2) .
N20 C26 1.185(11) .
C26 C25 1.475(12) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
