#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:53:12 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179082 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/44/4304410.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_4304410
loop_
_publ_author_name
'Azwana R. Sadique'
'William W. Brennessel'
'Patrick L. Holland'
_publ_section_title
;
Reduction of CO2 to CO Using Low-Coordinate Iron: Formation of a
Four-Coordinate Iron Dicarbonyl Complex and a Bridging Carbonate Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              784
_journal_page_last               786
_journal_paper_doi               10.1021/ic701914m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C71 H106 Fe2 N4 O3'
_chemical_formula_sum            'C71 H106 Fe2 N4 O3'
_chemical_formula_weight         1175.30
_chemical_name_common            holas20
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 114.930(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.078(3)
_cell_length_b                   28.685(4)
_cell_length_c                   24.363(4)
_cell_measurement_reflns_used    3980
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      32.99
_cell_measurement_theta_min      2.38
_cell_volume                     13358(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, ω scans per φ'
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            119705
_diffrn_reflns_theta_full        32.58
_diffrn_reflns_theta_max         32.58
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.8612
_exptl_absorpt_correction_T_min  0.8382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5088
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
'Flack H D (1983), 23097 Friedel pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.448(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1498
_refine_ls_number_reflns         47203
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0460P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                40946
_reflns_number_total             47203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701914m-file002_2.cif
_cod_data_source_block           2
_cod_database_code               4304410
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
Fe1 Fe 0.234835(10) 0.941025(7) 0.802704(8) 0.01560(4) Uani 1 1 d . . .
Fe2 Fe 0.350944(10) 0.787576(7) 0.796036(8) 0.01619(4) Uani 1 1 d . . .
C1 C 0.26331(7) 0.85972(5) 0.80827(6) 0.0181(3) Uani 1 1 d . . .
O1 O 0.21226(6) 0.87325(4) 0.81900(5) 0.0223(2) Uani 1 1 d . . .
O2 O 0.29724(6) 0.89067(4) 0.79290(5) 0.0227(2) Uani 1 1 d . . .
O3 O 0.28134(6) 0.81630(4) 0.81351(5) 0.0253(2) Uani 1 1 d . . .
N11 N 0.26522(6) 0.98424(4) 0.87328(5) 0.0156(2) Uani 1 1 d . . .
N21 N 0.15528(6) 0.97837(4) 0.74533(5) 0.0145(2) Uani 1 1 d . . .
C11 C 0.24180(8) 1.05325(5) 0.93012(6) 0.0180(3) Uani 1 1 d . . .
C21 C 0.22607(7) 1.02007(5) 0.87477(6) 0.0146(2) Uani 1 1 d . . .
C31 C 0.16336(7) 1.03155(5) 0.82411(6) 0.0164(2) Uani 1 1 d . . .
H31A H 0.1378 1.0557 0.8324 0.020 Uiso 1 1 calc R . .
C41 C 0.13043(7) 1.01506(5) 0.76394(6) 0.0146(2) Uani 1 1 d . . .
C51 C 0.06260(7) 1.04313(5) 0.72496(6) 0.0167(3) Uani 1 1 d . . .
C61 C 0.31030(8) 1.04539(5) 0.98698(6) 0.0240(3) Uani 1 1 d . . .
H61A H 0.3116 1.0661 1.0194 0.036 Uiso 1 1 calc R . .
H61B H 0.3502 1.0521 0.9776 0.036 Uiso 1 1 calc R . .
H61C H 0.3127 1.0129 1.0001 0.036 Uiso 1 1 calc R . .
C71 C 0.18165(9) 1.04769(5) 0.94999(7) 0.0231(3) Uani 1 1 d . . .
H71A H 0.1905 1.0677 0.9851 0.035 Uiso 1 1 calc R . .
H71B H 0.1789 1.0151 0.9609 0.035 Uiso 1 1 calc R . .
H71C H 0.1374 1.0568 0.9166 0.035 Uiso 1 1 calc R . .
C81 C 0.24470(8) 1.10408(5) 0.91057(7) 0.0224(3) Uani 1 1 d . . .
H81A H 0.2534 1.1250 0.9448 0.034 Uiso 1 1 calc R . .
H81B H 0.2000 1.1122 0.8770 0.034 Uiso 1 1 calc R . .
H81C H 0.2825 1.1073 0.8974 0.034 Uiso 1 1 calc R . .
C91 C 0.02371(8) 1.03038(6) 0.65740(6) 0.0222(3) Uani 1 1 d . . .
H91A H -0.0177 1.0503 0.6384 0.033 Uiso 1 1 calc R . .
H91B H 0.0092 0.9976 0.6536 0.033 Uiso 1 1 calc R . .
H91C H 0.0549 1.0351 0.6373 0.033 Uiso 1 1 calc R . .
C101 C 0.08088(8) 1.09555(5) 0.72641(7) 0.0233(3) Uani 1 1 d . . .
H10A H 0.0384 1.1132 0.7022 0.035 Uiso 1 1 calc R . .
H10B H 0.1153 1.0998 0.7096 0.035 Uiso 1 1 calc R . .
H10C H 0.1005 1.1067 0.7683 0.035 Uiso 1 1 calc R . .
C111 C 0.01045(8) 1.03606(6) 0.75343(7) 0.0226(3) Uani 1 1 d . . .
H11A H -0.0336 1.0519 0.7287 0.034 Uiso 1 1 calc R . .
H11B H 0.0301 1.0491 0.7944 0.034 Uiso 1 1 calc R . .
H11C H 0.0017 1.0027 0.7553 0.034 Uiso 1 1 calc R . .
C12 C 0.33449(7) 0.97276(5) 0.91754(6) 0.0174(3) Uani 1 1 d . . .
C22 C 0.39235(8) 0.99644(5) 0.91611(7) 0.0223(3) Uani 1 1 d . . .
C32 C 0.45953(8) 0.98262(6) 0.95574(8) 0.0292(3) Uani 1 1 d . . .
H32A H 0.4989 0.9982 0.9550 0.035 Uiso 1 1 calc R . .
C42 C 0.46965(9) 0.94662(6) 0.99600(8) 0.0309(4) Uani 1 1 d . . .
H42A H 0.5158 0.9377 1.0229 0.037 Uiso 1 1 calc R . .
C52 C 0.41284(9) 0.92340(6) 0.99728(7) 0.0274(3) Uani 1 1 d . . .
H52A H 0.4205 0.8988 1.0255 0.033 Uiso 1 1 calc R . .
C62 C 0.34413(8) 0.93538(5) 0.95789(6) 0.0203(3) Uani 1 1 d . . .
C72 C 0.38374(8) 1.03543(6) 0.87099(8) 0.0265(3) Uani 1 1 d . . .
H72A H 0.3341 1.0463 0.8543 0.032 Uiso 1 1 calc R . .
C82 C 0.39772(11) 1.01670(8) 0.81868(9) 0.0400(4) Uani 1 1 d . . .
H82A H 0.3661 0.9906 0.7996 0.060 Uiso 1 1 calc R . .
H82B H 0.4463 1.0060 0.8339 0.060 Uiso 1 1 calc R . .
H82C H 0.3898 1.0415 0.7888 0.060 Uiso 1 1 calc R . .
C92 C 0.43109(10) 1.07744(7) 0.90012(9) 0.0373(4) Uani 1 1 d . . .
H92A H 0.4209 1.1024 0.8701 0.056 Uiso 1 1 calc R . .
H92B H 0.4802 1.0681 0.9145 0.056 Uiso 1 1 calc R . .
H92C H 0.4224 1.0887 0.9343 0.056 Uiso 1 1 calc R . .
C102 C 0.28463(8) 0.90803(5) 0.96190(7) 0.0224(3) Uani 1 1 d . . .
H10D H 0.2407 0.9158 0.9256 0.027 Uiso 1 1 calc R . .
C112 C 0.27379(11) 0.92045(7) 1.01860(8) 0.0349(4) Uani 1 1 d . . .
H11D H 0.2581 0.9529 1.0159 0.052 Uiso 1 1 calc R . .
H11E H 0.3180 0.9166 1.0546 0.052 Uiso 1 1 calc R . .
H11F H 0.2383 0.8998 1.0216 0.052 Uiso 1 1 calc R . .
C122 C 0.29667(10) 0.85515(6) 0.96204(8) 0.0296(3) Uani 1 1 d . . .
H12A H 0.3058 0.8468 0.9271 0.044 Uiso 1 1 calc R . .
H12B H 0.2549 0.8386 0.9598 0.044 Uiso 1 1 calc R . .
H12C H 0.3369 0.8464 0.9994 0.044 Uiso 1 1 calc R . .
C13 C 0.13028(7) 0.96119(5) 0.68396(6) 0.0166(3) Uani 1 1 d . . .
C23 C 0.08475(8) 0.92221(5) 0.66603(6) 0.0201(3) Uani 1 1 d . . .
C33 C 0.06448(8) 0.90511(5) 0.60702(7) 0.0237(3) Uani 1 1 d . . .
H33A H 0.0330 0.8796 0.5937 0.028 Uiso 1 1 calc R . .
C43 C 0.08888(9) 0.92423(6) 0.56797(7) 0.0250(3) Uani 1 1 d . . .
H43A H 0.0741 0.9121 0.5282 0.030 Uiso 1 1 calc R . .
C53 C 0.13493(8) 0.96115(6) 0.58671(6) 0.0232(3) Uani 1 1 d . . .
H53A H 0.1523 0.9739 0.5597 0.028 Uiso 1 1 calc R . .
C63 C 0.15675(7) 0.98040(5) 0.64478(6) 0.0179(3) Uani 1 1 d . . .
C73 C 0.05579(9) 0.89837(6) 0.70635(7) 0.0292(3) Uani 1 1 d . . .
H73A H 0.0807 0.9111 0.7482 0.035 Uiso 1 1 calc R . .
C83 C -0.02305(10) 0.90721(8) 0.68492(9) 0.0401(4) Uani 1 1 d . . .
H83A H -0.0313 0.9407 0.6865 0.060 Uiso 1 1 calc R . .
H83B H -0.0398 0.8905 0.7114 0.060 Uiso 1 1 calc R . .
H83C H -0.0482 0.8960 0.6433 0.060 Uiso 1 1 calc R . .
C93 C 0.06817(11) 0.84560(6) 0.70888(8) 0.0401(5) Uani 1 1 d . . .
H93A H 0.1184 0.8394 0.7235 0.060 Uiso 1 1 calc R . .
H93B H 0.0433 0.8323 0.6683 0.060 Uiso 1 1 calc R . .
H93C H 0.0508 0.8313 0.7364 0.060 Uiso 1 1 calc R . .
C103 C 0.20801(8) 1.02111(5) 0.66182(7) 0.0216(3) Uani 1 1 d . . .
H10E H 0.2167 1.0317 0.7035 0.026 Uiso 1 1 calc R . .
C113 C 0.27806(9) 1.00529(7) 0.66259(8) 0.0305(4) Uani 1 1 d . . .
H11G H 0.2964 0.9789 0.6903 0.046 Uiso 1 1 calc R . .
H11H H 0.3116 1.0311 0.6762 0.046 Uiso 1 1 calc R . .
H11I H 0.2709 0.9958 0.6217 0.046 Uiso 1 1 calc R . .
C123 C 0.17950(10) 1.06247(6) 0.61852(8) 0.0291(3) Uani 1 1 d . . .
H12D H 0.1371 1.0744 0.6208 0.044 Uiso 1 1 calc R . .
H12E H 0.1683 1.0523 0.5771 0.044 Uiso 1 1 calc R . .
H12F H 0.2149 1.0872 0.6300 0.044 Uiso 1 1 calc R . .
N14 N 0.33561(6) 0.75143(4) 0.72294(5) 0.0154(2) Uani 1 1 d . . .
N24 N 0.44292(6) 0.76041(4) 0.84643(5) 0.0167(2) Uani 1 1 d . . .
C14 C 0.36709(8) 0.68941(5) 0.66203(6) 0.0199(3) Uani 1 1 d . . .
C24 C 0.37994(7) 0.71973(5) 0.71904(6) 0.0166(2) Uani 1 1 d . . .
C34 C 0.44474(8) 0.71113(5) 0.76813(6) 0.0193(3) Uani 1 1 d . . .
H34A H 0.4731 0.6893 0.7594 0.023 Uiso 1 1 calc R . .
C44 C 0.47578(7) 0.72866(5) 0.82783(6) 0.0178(3) Uani 1 1 d . . .
C54 C 0.54872(8) 0.70660(6) 0.86704(7) 0.0226(3) Uani 1 1 d . . .
C64 C 0.42582(10) 0.70021(7) 0.64207(8) 0.0303(4) Uani 1 1 d . . .
H64A H 0.4190 0.6815 0.6064 0.046 Uiso 1 1 calc R . .
H64B H 0.4712 0.6927 0.6751 0.046 Uiso 1 1 calc R . .
H64C H 0.4246 0.7334 0.6320 0.046 Uiso 1 1 calc R . .
C74 C 0.29776(9) 0.69626(6) 0.60567(7) 0.0265(3) Uani 1 1 d . . .
H74A H 0.2971 0.6762 0.5729 0.040 Uiso 1 1 calc R . .
H74B H 0.2934 0.7289 0.5928 0.040 Uiso 1 1 calc R . .
H74C H 0.2586 0.6881 0.6155 0.040 Uiso 1 1 calc R . .
C84 C 0.37028(10) 0.63776(6) 0.67985(7) 0.0284(3) Uani 1 1 d . . .
H84A H 0.3655 0.6182 0.6453 0.043 Uiso 1 1 calc R . .
H84B H 0.3321 0.6309 0.6916 0.043 Uiso 1 1 calc R . .
H84C H 0.4153 0.6313 0.7140 0.043 Uiso 1 1 calc R . .
C94 C 0.53849(9) 0.65395(6) 0.87130(8) 0.0309(4) Uani 1 1 d . . .
H94A H 0.5838 0.6393 0.8952 0.046 Uiso 1 1 calc R . .
H94B H 0.5182 0.6405 0.8305 0.046 Uiso 1 1 calc R . .
H94C H 0.5070 0.6485 0.8909 0.046 Uiso 1 1 calc R . .
C104 C 0.58807(9) 0.72387(7) 0.93271(7) 0.0312(4) Uani 1 1 d . . .
H10F H 0.6326 0.7072 0.9522 0.047 Uiso 1 1 calc R . .
H10G H 0.5595 0.7180 0.9550 0.047 Uiso 1 1 calc R . .
H10H H 0.5971 0.7574 0.9326 0.047 Uiso 1 1 calc R . .
C114 C 0.59795(9) 0.71556(7) 0.83633(8) 0.0318(4) Uani 1 1 d . . .
H11J H 0.6439 0.7020 0.8609 0.048 Uiso 1 1 calc R . .
H11K H 0.6029 0.7492 0.8324 0.048 Uiso 1 1 calc R . .
H11L H 0.5785 0.7012 0.7961 0.048 Uiso 1 1 calc R . .
C15 C 0.26522(7) 0.76081(5) 0.67874(6) 0.0160(2) Uani 1 1 d . . .
C25 C 0.20959(8) 0.73481(5) 0.68022(6) 0.0184(3) Uani 1 1 d . . .
C35 C 0.14147(8) 0.74715(6) 0.64059(7) 0.0238(3) Uani 1 1 d . . .
H35A H 0.1032 0.7296 0.6404 0.029 Uiso 1 1 calc R . .
C45 C 0.12898(8) 0.78460(6) 0.60155(7) 0.0266(3) Uani 1 1 d . . .
H45A H 0.0823 0.7925 0.5749 0.032 Uiso 1 1 calc R . .
C55 C 0.18384(8) 0.81035(6) 0.60116(7) 0.0225(3) Uani 1 1 d . . .
H55A H 0.1745 0.8362 0.5745 0.027 Uiso 1 1 calc R . .
C65 C 0.25314(8) 0.79913(5) 0.63939(6) 0.0172(3) Uani 1 1 d . . .
C75 C 0.22097(8) 0.69402(5) 0.72335(7) 0.0222(3) Uani 1 1 d . . .
H75A H 0.2722 0.6869 0.7428 0.027 Uiso 1 1 calc R . .
C85 C 0.19853(10) 0.70729(6) 0.77339(8) 0.0300(3) Uani 1 1 d . . .
H85A H 0.2256 0.7344 0.7956 0.045 Uiso 1 1 calc R . .
H85B H 0.2071 0.6810 0.8013 0.045 Uiso 1 1 calc R . .
H85C H 0.1486 0.7150 0.7553 0.045 Uiso 1 1 calc R . .
C95 C 0.18244(11) 0.64990(6) 0.69147(9) 0.0373(4) Uani 1 1 d . . .
H95A H 0.1959 0.6419 0.6587 0.056 Uiso 1 1 calc R . .
H95B H 0.1319 0.6553 0.6746 0.056 Uiso 1 1 calc R . .
H95C H 0.1948 0.6242 0.7206 0.056 Uiso 1 1 calc R . .
C105 C 0.31234(8) 0.82814(5) 0.63637(7) 0.0206(3) Uani 1 1 d . . .
H10I H 0.3578 0.8134 0.6636 0.025 Uiso 1 1 calc R . .
C115 C 0.30855(10) 0.82956(7) 0.57254(8) 0.0311(4) Uani 1 1 d . . .
H11M H 0.3093 0.7977 0.5583 0.047 Uiso 1 1 calc R . .
H11N H 0.3488 0.8469 0.5728 0.047 Uiso 1 1 calc R . .
H11O H 0.2652 0.8450 0.5454 0.047 Uiso 1 1 calc R . .
C125 C 0.31137(10) 0.87777(6) 0.65884(8) 0.0308(4) Uani 1 1 d . . .
H12G H 0.3158 0.8768 0.7005 0.046 Uiso 1 1 calc R . .
H12H H 0.2672 0.8929 0.6328 0.046 Uiso 1 1 calc R . .
H12I H 0.3505 0.8955 0.6576 0.046 Uiso 1 1 calc R . .
C16 C 0.46860(7) 0.78097(5) 0.90573(6) 0.0166(3) Uani 1 1 d . . .
C26 C 0.50992(8) 0.82169(5) 0.91742(7) 0.0209(3) Uani 1 1 d . . .
C36 C 0.53239(8) 0.84192(6) 0.97437(7) 0.0251(3) Uani 1 1 d . . .
H36A H 0.5612 0.8689 0.9836 0.030 Uiso 1 1 calc R . .
C46 C 0.51363(9) 0.82355(6) 1.01795(7) 0.0257(3) Uani 1 1 d . . .
H46A H 0.5298 0.8378 1.0567 0.031 Uiso 1 1 calc R . .
C56 C 0.47137(8) 0.78455(5) 1.00524(6) 0.0220(3) Uani 1 1 d . . .
H56A H 0.4580 0.7726 1.0352 0.026 Uiso 1 1 calc R . .
C66 C 0.44791(7) 0.76236(5) 0.94891(6) 0.0176(3) Uani 1 1 d . . .
C76 C 0.52846(8) 0.84354(6) 0.86893(8) 0.0269(3) Uani 1 1 d . . .
H76A H 0.5284 0.8181 0.8408 0.032 Uiso 1 1 calc R . .
C86 C 0.60046(11) 0.86620(9) 0.89441(11) 0.0492(6) Uani 1 1 d . . .
H86A H 0.6113 0.8766 0.8610 0.074 Uiso 1 1 calc R . .
H86B H 0.6357 0.8435 0.9192 0.074 Uiso 1 1 calc R . .
H86C H 0.6008 0.8930 0.9194 0.074 Uiso 1 1 calc R . .
C96 C 0.47359(12) 0.87894(9) 0.83226(11) 0.0530(6) Uani 1 1 d . . .
H96A H 0.4859 0.8922 0.8010 0.079 Uiso 1 1 calc R . .
H96B H 0.4716 0.9039 0.8590 0.079 Uiso 1 1 calc R . .
H96C H 0.4279 0.8636 0.8131 0.079 Uiso 1 1 calc R . .
C106 C 0.40209(8) 0.71921(5) 0.93715(6) 0.0197(3) Uani 1 1 d . . .
H10J H 0.3953 0.7061 0.8970 0.024 Uiso 1 1 calc R . .
C116 C 0.43574(9) 0.68125(6) 0.98518(7) 0.0258(3) Uani 1 1 d . . .
H11P H 0.4810 0.6724 0.9860 0.039 Uiso 1 1 calc R . .
H11Q H 0.4050 0.6539 0.9752 0.039 Uiso 1 1 calc R . .
H11R H 0.4427 0.6932 1.0250 0.039 Uiso 1 1 calc R . .
C126 C 0.32964(8) 0.73228(6) 0.93373(8) 0.0269(3) Uani 1 1 d . . .
H12J H 0.3083 0.7561 0.9025 0.040 Uiso 1 1 calc R . .
H12K H 0.3349 0.7445 0.9730 0.040 Uiso 1 1 calc R . .
H12L H 0.2997 0.7045 0.9235 0.040 Uiso 1 1 calc R . .
Fe3 Fe 0.729411(10) 0.928021(7) 0.795171(8) 0.01482(4) Uani 1 1 d . . .
Fe4 Fe 0.860858(10) 0.805008(7) 0.801343(9) 0.01628(4) Uani 1 1 d . . .
C2 C 0.76430(7) 0.84643(5) 0.81922(6) 0.0176(3) Uani 1 1 d . . .
O4 O 0.71513(5) 0.86405(4) 0.82850(5) 0.0201(2) Uani 1 1 d . . .
O5 O 0.79675(6) 0.87366(4) 0.79537(5) 0.0196(2) Uani 1 1 d . . .
O6 O 0.78585(6) 0.80444(4) 0.83012(5) 0.0224(2) Uani 1 1 d . . .
N311 N 0.73657(6) 0.98233(4) 0.84910(5) 0.0142(2) Uani 1 1 d . . .
N321 N 0.64640(6) 0.95183(4) 0.72362(5) 0.0155(2) Uani 1 1 d . . .
C311 C 0.67406(8) 1.04488(5) 0.88538(7) 0.0212(3) Uani 1 1 d . . .
C321 C 0.68092(7) 1.00897(5) 0.83948(6) 0.0158(2) Uani 1 1 d . . .
C331 C 0.61930(7) 1.00581(5) 0.78547(6) 0.0176(3) Uani 1 1 d . . .
H33B H 0.5812 1.0227 0.7867 0.021 Uiso 1 1 calc R . .
C341 C 0.60254(7) 0.98282(5) 0.73001(6) 0.0159(2) Uani 1 1 d . . .
C351 C 0.52919(7) 0.99753(6) 0.68061(6) 0.0206(3) Uani 1 1 d . . .
C361 C 0.73949(8) 1.05557(6) 0.94409(7) 0.0242(3) Uani 1 1 d . . .
H36B H 0.7271 1.0775 0.9689 0.036 Uiso 1 1 calc R . .
H36C H 0.7757 1.0694 0.9339 0.036 Uiso 1 1 calc R . .
H36D H 0.7572 1.0266 0.9667 0.036 Uiso 1 1 calc R . .
C371 C 0.61868(9) 1.02497(8) 0.90483(8) 0.0369(4) Uani 1 1 d . . .
H37A H 0.6118 1.0467 0.9330 0.055 Uiso 1 1 calc R . .
H37B H 0.6347 0.9948 0.9248 0.055 Uiso 1 1 calc R . .
H37C H 0.5743 1.0208 0.8691 0.055 Uiso 1 1 calc R . .
C381 C 0.64961(11) 1.09231(6) 0.85381(8) 0.0408(5) Uani 1 1 d . . .
H38A H 0.6506 1.1156 0.8836 0.061 Uiso 1 1 calc R . .
H38B H 0.6018 1.0894 0.8222 0.061 Uiso 1 1 calc R . .
H38C H 0.6809 1.1021 0.8355 0.061 Uiso 1 1 calc R . .
C391 C 0.50413(8) 0.97639(6) 0.61674(6) 0.0231(3) Uani 1 1 d . . .
H39A H 0.4574 0.9883 0.5910 0.035 Uiso 1 1 calc R . .
H39B H 0.5023 0.9424 0.6193 0.035 Uiso 1 1 calc R . .
H39C H 0.5368 0.9850 0.5993 0.035 Uiso 1 1 calc R . .
C401 C 0.52841(10) 1.05088(6) 0.67225(7) 0.0331(4) Uani 1 1 d . . .
H40A H 0.4840 1.0602 0.6392 0.050 Uiso 1 1 calc R . .
H40B H 0.5672 1.0600 0.6624 0.050 Uiso 1 1 calc R . .
H40C H 0.5335 1.0663 0.7098 0.050 Uiso 1 1 calc R . .
C411 C 0.47387(9) 0.98408(8) 0.70363(8) 0.0365(4) Uani 1 1 d . . .
H41A H 0.4270 0.9903 0.6719 0.055 Uiso 1 1 calc R . .
H41B H 0.4812 1.0026 0.7396 0.055 Uiso 1 1 calc R . .
H41C H 0.4782 0.9509 0.7140 0.055 Uiso 1 1 calc R . .
C312 C 0.80482(7) 0.98920(5) 0.89747(6) 0.0151(2) Uani 1 1 d . . .
C322 C 0.84851(7) 1.02400(5) 0.89159(6) 0.0180(3) Uani 1 1 d . . .
C332 C 0.91528(8) 1.02973(6) 0.93833(7) 0.0237(3) Uani 1 1 d . . .
H33C H 0.9453 1.0532 0.9351 0.028 Uiso 1 1 calc R . .
C342 C 0.93845(8) 1.00152(6) 0.98954(7) 0.0252(3) Uani 1 1 d . . .
H34B H 0.9835 1.0062 1.0214 0.030 Uiso 1 1 calc R . .
C352 C 0.89557(8) 0.96677(6) 0.99369(7) 0.0224(3) Uani 1 1 d . . .
H35B H 0.9122 0.9472 1.0284 0.027 Uiso 1 1 calc R . .
C362 C 0.82829(8) 0.95951(5) 0.94831(6) 0.0170(3) Uani 1 1 d . . .
C372 C 0.82562(8) 1.05447(5) 0.83546(7) 0.0212(3) Uani 1 1 d . . .
H37D H 0.7738 1.0511 0.8125 0.025 Uiso 1 1 calc R . .
C382 C 0.84171(10) 1.10649(6) 0.84998(8) 0.0331(4) Uani 1 1 d . . .
H38D H 0.8218 1.1246 0.8124 0.050 Uiso 1 1 calc R . .
H38E H 0.8925 1.1111 0.8696 0.050 Uiso 1 1 calc R . .
H38F H 0.8211 1.1169 0.8772 0.050 Uiso 1 1 calc R . .
C392 C 0.85939(12) 1.03806(7) 0.79481(9) 0.0385(4) Uani 1 1 d . . .
H39D H 0.8467 1.0055 0.7834 0.058 Uiso 1 1 calc R . .
H39E H 0.9104 1.0407 0.8165 0.058 Uiso 1 1 calc R . .
H39F H 0.8429 1.0574 0.7583 0.058 Uiso 1 1 calc R . .
C402 C 0.78300(8) 0.92129(5) 0.95630(6) 0.0178(3) Uani 1 1 d . . .
H40D H 0.7386 0.9195 0.9185 0.021 Uiso 1 1 calc R . .
C412 C 0.76413(9) 0.93156(6) 1.00961(7) 0.0278(3) Uani 1 1 d . . .
H41D H 0.7371 0.9605 1.0018 0.042 Uiso 1 1 calc R . .
H41E H 0.8071 0.9349 1.0469 0.042 Uiso 1 1 calc R . .
H41F H 0.7362 0.9058 1.0142 0.042 Uiso 1 1 calc R . .
C422 C 0.81980(8) 0.87376(5) 0.96615(7) 0.0239(3) Uani 1 1 d . . .
H42B H 0.8388 0.8695 0.9361 0.036 Uiso 1 1 calc R . .
H42C H 0.7861 0.8489 0.9618 0.036 Uiso 1 1 calc R . .
H42D H 0.8580 0.8726 1.0069 0.036 Uiso 1 1 calc R . .
C313 C 0.63592(7) 0.93038(5) 0.66698(6) 0.0161(2) Uani 1 1 d . . .
C323 C 0.60395(7) 0.88618(5) 0.65216(6) 0.0194(3) Uani 1 1 d . . .
C333 C 0.59204(8) 0.86734(6) 0.59572(7) 0.0251(3) Uani 1 1 d . . .
H33D H 0.5701 0.8377 0.5847 0.030 Uiso 1 1 calc R . .
C343 C 0.61146(9) 0.89075(6) 0.55561(7) 0.0281(3) Uani 1 1 d . . .
H34C H 0.6002 0.8782 0.5165 0.034 Uiso 1 1 calc R . .
C353 C 0.64730(8) 0.93240(6) 0.57249(7) 0.0245(3) Uani 1 1 d . . .
H35C H 0.6625 0.9476 0.5455 0.029 Uiso 1 1 calc R . .
C363 C 0.66157(8) 0.95249(5) 0.62887(6) 0.0188(3) Uani 1 1 d . . .
C373 C 0.58201(8) 0.85810(5) 0.69423(7) 0.0233(3) Uani 1 1 d . . .
H37E H 0.5974 0.8754 0.7334 0.028 Uiso 1 1 calc R . .
C383 C 0.50245(9) 0.85091(7) 0.66865(10) 0.0382(4) Uani 1 1 d . . .
H38G H 0.4791 0.8813 0.6611 0.057 Uiso 1 1 calc R . .
H38H H 0.4911 0.8335 0.6979 0.057 Uiso 1 1 calc R . .
H38I H 0.4865 0.8334 0.6307 0.057 Uiso 1 1 calc R . .
C393 C 0.61743(10) 0.81024(6) 0.70726(8) 0.0301(3) Uani 1 1 d . . .
H39G H 0.6671 0.8139 0.7165 0.045 Uiso 1 1 calc R . .
H39H H 0.5951 0.7902 0.6717 0.045 Uiso 1 1 calc R . .
H39I H 0.6127 0.7960 0.7419 0.045 Uiso 1 1 calc R . .
C403 C 0.70466(8) 0.99716(5) 0.64600(7) 0.0217(3) Uani 1 1 d . . .
H40E H 0.7100 1.0068 0.6872 0.026 Uiso 1 1 calc R . .
C413 C 0.77819(9) 0.98863(6) 0.64914(8) 0.0297(3) Uani 1 1 d . . .
H41G H 0.8019 0.9645 0.6794 0.044 Uiso 1 1 calc R . .
H41H H 0.8053 1.0176 0.6606 0.044 Uiso 1 1 calc R . .
H41I H 0.7742 0.9783 0.6095 0.044 Uiso 1 1 calc R . .
C423 C 0.66926(10) 1.03715(6) 0.60209(8) 0.0324(4) Uani 1 1 d . . .
H42E H 0.6248 1.0449 0.6038 0.049 Uiso 1 1 calc R . .
H42F H 0.6604 1.0276 0.5609 0.049 Uiso 1 1 calc R . .
H42G H 0.6999 1.0645 0.6135 0.049 Uiso 1 1 calc R . .
N314 N 0.86340(6) 0.76159(4) 0.73875(5) 0.0155(2) Uani 1 1 d . . .
N324 N 0.96191(6) 0.79814(4) 0.85610(5) 0.0145(2) Uani 1 1 d . . .
C314 C 0.92543(8) 0.70599(5) 0.69260(6) 0.0209(3) Uani 1 1 d . . .
C324 C 0.92152(7) 0.74125(5) 0.74052(6) 0.0170(2) Uani 1 1 d . . .
C334 C 0.98725(7) 0.74943(5) 0.78838(6) 0.0177(3) Uani 1 1 d . . .
H33E H 1.0252 0.7368 0.7819 0.021 Uiso 1 1 calc R . .
C344 C 1.00775(7) 0.77276(5) 0.84409(6) 0.0156(2) Uani 1 1 d . . .
C354 C 1.08710(7) 0.76544(5) 0.88682(6) 0.0189(3) Uani 1 1 d . . .
C364 C 0.85733(9) 0.69251(6) 0.63831(7) 0.0276(3) Uani 1 1 d . . .
H36E H 0.8678 0.6705 0.6125 0.041 Uiso 1 1 calc R . .
H36F H 0.8355 0.7205 0.6150 0.041 Uiso 1 1 calc R . .
H36G H 0.8252 0.6779 0.6528 0.041 Uiso 1 1 calc R . .
C374 C 0.97291(9) 0.72714(7) 0.66522(7) 0.0292(3) Uani 1 1 d . . .
H37F H 0.9808 0.7041 0.6391 0.044 Uiso 1 1 calc R . .
H37G H 1.0179 0.7361 0.6979 0.044 Uiso 1 1 calc R . .
H37H H 0.9503 0.7548 0.6413 0.044 Uiso 1 1 calc R . .
C384 C 0.95803(10) 0.66015(6) 0.72527(8) 0.0316(4) Uani 1 1 d . . .
H38J H 0.9571 0.6369 0.6955 0.047 Uiso 1 1 calc R . .
H38K H 0.9312 0.6486 0.7470 0.047 Uiso 1 1 calc R . .
H38L H 1.0066 0.6658 0.7541 0.047 Uiso 1 1 calc R . .
C394 C 1.13094(8) 0.78777(6) 0.85648(7) 0.0261(3) Uani 1 1 d . . .
H39J H 1.1806 0.7811 0.8807 0.039 Uiso 1 1 calc R . .
H39K H 1.1235 0.8216 0.8537 0.039 Uiso 1 1 calc R . .
H39L H 1.1165 0.7748 0.8158 0.039 Uiso 1 1 calc R . .
C404 C 1.11541(7) 0.78575(6) 0.95105(6) 0.0217(3) Uani 1 1 d . . .
H40F H 1.1650 0.7778 0.9729 0.033 Uiso 1 1 calc R . .
H40G H 1.0892 0.7727 0.9725 0.033 Uiso 1 1 calc R . .
H40H H 1.1100 0.8197 0.9488 0.033 Uiso 1 1 calc R . .
C414 C 1.10274(9) 0.71252(6) 0.89424(8) 0.0309(4) Uani 1 1 d . . .
H41J H 1.1516 0.7076 0.9227 0.046 Uiso 1 1 calc R . .
H41K H 1.0946 0.6990 0.8549 0.046 Uiso 1 1 calc R . .
H41L H 1.0719 0.6975 0.9098 0.046 Uiso 1 1 calc R . .
C315 C 0.79369(7) 0.75114(5) 0.69492(6) 0.0158(2) Uani 1 1 d . . .
C325 C 0.75483(7) 0.71643(5) 0.70739(6) 0.0183(3) Uani 1 1 d . . .
C335 C 0.68700(8) 0.70739(6) 0.66420(7) 0.0231(3) Uani 1 1 d . . .
H33F H 0.6601 0.6837 0.6716 0.028 Uiso 1 1 calc R . .
C345 C 0.65841(8) 0.73247(6) 0.61073(7) 0.0249(3) Uani 1 1 d . . .
H34D H 0.6126 0.7254 0.5814 0.030 Uiso 1 1 calc R . .
C355 C 0.69642(8) 0.76774(6) 0.59997(7) 0.0220(3) Uani 1 1 d . . .
H35D H 0.6758 0.7853 0.5637 0.026 Uiso 1 1 calc R . .
C365 C 0.76461(7) 0.77797(5) 0.64147(6) 0.0176(3) Uani 1 1 d . . .
C375 C 0.78375(8) 0.68821(5) 0.76583(7) 0.0240(3) Uani 1 1 d . . .
H37I H 0.8324 0.6992 0.7912 0.029 Uiso 1 1 calc R . .
C385 C 0.73978(11) 0.69590(6) 0.80132(8) 0.0320(4) Uani 1 1 d . . .
H38M H 0.7362 0.7294 0.8075 0.048 Uiso 1 1 calc R . .
H38N H 0.7621 0.6803 0.8407 0.048 Uiso 1 1 calc R . .
H38O H 0.6929 0.6829 0.7786 0.048 Uiso 1 1 calc R . .
C395 C 0.78668(10) 0.63594(6) 0.75393(9) 0.0326(4) Uani 1 1 d . . .
H39M H 0.8160 0.6308 0.7322 0.049 Uiso 1 1 calc R . .
H39N H 0.7393 0.6244 0.7294 0.049 Uiso 1 1 calc R . .
H39O H 0.8066 0.6192 0.7926 0.049 Uiso 1 1 calc R . .
C405 C 0.80721(8) 0.81566(5) 0.62867(6) 0.0189(3) Uani 1 1 d . . .
H40I H 0.8574 0.8057 0.6475 0.023 Uiso 1 1 calc R . .
C415 C 0.80178(9) 0.86198(6) 0.65783(7) 0.0254(3) Uani 1 1 d . . .
H41M H 0.8228 0.8585 0.7020 0.038 Uiso 1 1 calc R . .
H41N H 0.7524 0.8707 0.6437 0.038 Uiso 1 1 calc R . .
H41O H 0.8266 0.8863 0.6464 0.038 Uiso 1 1 calc R . .
C425 C 0.78608(11) 0.82318(7) 0.56096(8) 0.0335(4) Uani 1 1 d . . .
H42H H 0.7856 0.7931 0.5416 0.050 Uiso 1 1 calc R . .
H42I H 0.8198 0.8441 0.5555 0.050 Uiso 1 1 calc R . .
H42J H 0.7393 0.8372 0.5424 0.050 Uiso 1 1 calc R . .
C316 C 0.97667(7) 0.82007(5) 0.91330(6) 0.0151(2) Uani 1 1 d . . .
C326 C 1.00214(7) 0.86628(5) 0.92311(7) 0.0184(3) Uani 1 1 d . . .
C336 C 1.01722(8) 0.88659(6) 0.97930(7) 0.0237(3) Uani 1 1 d . . .
H33G H 1.0341 0.9177 0.9868 0.028 Uiso 1 1 calc R . .
C346 C 1.00784(8) 0.86193(6) 1.02430(7) 0.0253(3) Uani 1 1 d . . .
H34E H 1.0208 0.8756 1.0631 0.030 Uiso 1 1 calc R . .
C356 C 0.97952(8) 0.81745(6) 1.01277(7) 0.0215(3) Uani 1 1 d . . .
H35E H 0.9721 0.8012 1.0436 0.026 Uiso 1 1 calc R . .
C366 C 0.96171(7) 0.79598(5) 0.95666(6) 0.0164(2) Uani 1 1 d . . .
C376 C 1.01383(8) 0.89384(5) 0.87482(7) 0.0234(3) Uani 1 1 d . . .
H37J H 1.0120 0.8714 0.8428 0.028 Uiso 1 1 calc R . .
C386 C 0.95476(9) 0.92921(6) 0.84530(9) 0.0328(4) Uani 1 1 d . . .
H38P H 0.9097 0.9129 0.8285 0.049 Uiso 1 1 calc R . .
H38Q H 0.9613 0.9456 0.8128 0.049 Uiso 1 1 calc R . .
H38R H 0.9554 0.9518 0.8757 0.049 Uiso 1 1 calc R . .
C396 C 1.08450(10) 0.91868(8) 0.89833(10) 0.0418(5) Uani 1 1 d . . .
H39P H 1.1220 0.8961 0.9188 0.063 Uiso 1 1 calc R . .
H39Q H 1.0860 0.9431 0.9270 0.063 Uiso 1 1 calc R . .
H39R H 1.0908 0.9327 0.8643 0.063 Uiso 1 1 calc R . .
C406 C 0.92900(8) 0.74769(5) 0.94592(7) 0.0201(3) Uani 1 1 d . . .
H40J H 0.9163 0.7389 0.9029 0.024 Uiso 1 1 calc R . .
C416 C 0.98050(10) 0.71135(6) 0.98684(10) 0.0386(4) Uani 1 1 d . . .
H41P H 1.0228 0.7113 0.9796 0.058 Uiso 1 1 calc R . .
H41S H 0.9587 0.6804 0.9778 0.058 Uiso 1 1 calc R . .
H41Q H 0.9929 0.7191 1.0293 0.058 Uiso 1 1 calc R . .
C426 C 0.86245(9) 0.74626(6) 0.95671(8) 0.0288(3) Uani 1 1 d . . .
H42N H 0.8280 0.7682 0.9293 0.043 Uiso 1 1 calc R . .
H42K H 0.8738 0.7550 0.9987 0.043 Uiso 1 1 calc R . .
H42L H 0.8429 0.7147 0.9490 0.043 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'
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
_geom_angle_publ_flag
N21 Fe1 N11 98.09(5) . . ?
N21 Fe1 O2 134.18(5) . . ?
N11 Fe1 O2 123.66(5) . . ?
N21 Fe1 O1 116.48(5) . . ?
N11 Fe1 O1 115.65(5) . . ?
O2 Fe1 O1 64.52(4) . . ?
N21 Fe1 C1 133.00(5) . . ?
N11 Fe1 C1 125.05(5) . . ?
O2 Fe1 C1 32.56(5) . . ?
O1 Fe1 C1 31.97(5) . . ?
O3 Fe2 N14 126.14(5) . . ?
O3 Fe2 N24 133.63(5) . . ?
N14 Fe2 N24 95.68(5) . . ?
O1 C1 O2 118.07(13) . . ?
O1 C1 O3 120.88(14) . . ?
O2 C1 O3 121.04(13) . . ?
O1 C1 Fe1 60.07(7) . . ?
O2 C1 Fe1 58.04(7) . . ?
O3 C1 Fe1 177.29(12) . . ?
C1 O1 Fe1 87.96(9) . . ?
C1 O2 Fe1 89.40(8) . . ?
C1 O3 Fe2 128.64(11) . . ?
C21 N11 C12 126.98(12) . . ?
C21 N11 Fe1 121.83(9) . . ?
C12 N11 Fe1 111.05(8) . . ?
C41 N21 C13 126.49(11) . . ?
C41 N21 Fe1 121.45(9) . . ?
C13 N21 Fe1 112.07(8) . . ?
C61 C11 C81 105.79(12) . . ?
C61 C11 C71 106.57(12) . . ?
C81 C11 C71 109.81(12) . . ?
C61 C11 C21 117.60(12) . . ?
C81 C11 C21 109.26(11) . . ?
C71 C11 C21 107.65(12) . . ?
N11 C21 C31 121.24(12) . . ?
N11 C21 C11 125.80(12) . . ?
C31 C21 C11 112.96(11) . . ?
C41 C31 C21 134.16(13) . . ?
C41 C31 H31A 112.9 . . ?
C21 C31 H31A 112.9 . . ?
N21 C41 C31 121.59(12) . . ?
N21 C41 C51 125.99(12) . . ?
C31 C41 C51 112.38(11) . . ?
C111 C51 C91 106.87(12) . . ?
C111 C51 C101 109.60(12) . . ?
C91 C51 C101 105.65(12) . . ?
C111 C51 C41 107.56(11) . . ?
C91 C51 C41 117.66(12) . . ?
C101 C51 C41 109.32(11) . . ?
C11 C61 H61A 109.5 . . ?
C11 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C11 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C11 C71 H71A 109.5 . . ?
C11 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C11 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C11 C81 H81A 109.5 . . ?
C11 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C11 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C51 C91 H91A 109.5 . . ?
C51 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C51 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C51 C101 H10A 109.5 . . ?
C51 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C51 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C51 C111 H11A 109.5 . . ?
C51 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C51 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C22 C12 C62 120.79(13) . . ?
C22 C12 N11 119.07(13) . . ?
C62 C12 N11 119.88(13) . . ?
C32 C22 C12 118.88(15) . . ?
C32 C22 C72 119.06(15) . . ?
C12 C22 C72 122.02(13) . . ?
C42 C32 C22 120.91(17) . . ?
C42 C32 H32A 119.5 . . ?
C22 C32 H32A 119.5 . . ?
C32 C42 C52 120.12(15) . . ?
C32 C42 H42A 119.9 . . ?
C52 C42 H42A 119.9 . . ?
C42 C52 C62 121.42(16) . . ?
C42 C52 H52A 119.3 . . ?
C62 C52 H52A 119.3 . . ?
C52 C62 C12 117.86(15) . . ?
C52 C62 C102 118.21(14) . . ?
C12 C62 C102 123.92(13) . . ?
C82 C72 C22 109.78(15) . . ?
C82 C72 C92 110.28(15) . . ?
C22 C72 C92 112.71(14) . . ?
C82 C72 H72A 108.0 . . ?
C22 C72 H72A 108.0 . . ?
C92 C72 H72A 108.0 . . ?
C72 C82 H82A 109.5 . . ?
C72 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C72 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C72 C92 H92A 109.5 . . ?
C72 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C72 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C62 C102 C112 112.26(14) . . ?
C62 C102 C122 111.73(13) . . ?
C112 C102 C122 108.30(13) . . ?
C62 C102 H10D 108.1 . . ?
C112 C102 H10D 108.1 . . ?
C122 C102 H10D 108.1 . . ?
C102 C112 H11D 109.5 . . ?
C102 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C102 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C102 C122 H12A 109.5 . . ?
C102 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C102 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C63 C13 C23 120.73(13) . . ?
C63 C13 N21 119.51(13) . . ?
C23 C13 N21 119.47(13) . . ?
C33 C23 C13 117.74(14) . . ?
C33 C23 C73 118.22(14) . . ?
C13 C23 C73 124.04(13) . . ?
C43 C33 C23 121.94(15) . . ?
C43 C33 H33A 119.0 . . ?
C23 C33 H33A 119.0 . . ?
C33 C43 C53 119.66(14) . . ?
C33 C43 H43A 120.2 . . ?
C53 C43 H43A 120.2 . . ?
C43 C53 C63 121.48(15) . . ?
C43 C53 H53A 119.3 . . ?
C63 C53 H53A 119.3 . . ?
C53 C63 C13 118.38(14) . . ?
C53 C63 C103 117.99(13) . . ?
C13 C63 C103 123.64(12) . . ?
C23 C73 C93 111.24(15) . . ?
C23 C73 C83 112.16(14) . . ?
C93 C73 C83 108.52(15) . . ?
C23 C73 H73A 108.3 . . ?
C93 C73 H73A 108.3 . . ?
C83 C73 H73A 108.3 . . ?
C73 C83 H83A 109.5 . . ?
C73 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C73 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C73 C93 H93A 109.5 . . ?
C73 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C73 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C63 C103 C123 112.24(13) . . ?
C63 C103 C113 110.11(13) . . ?
C123 C103 C113 109.44(13) . . ?
C63 C103 H10E 108.3 . . ?
C123 C103 H10E 108.3 . . ?
C113 C103 H10E 108.3 . . ?
C103 C113 H11G 109.5 . . ?
C103 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C103 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C103 C123 H12D 109.5 . . ?
C103 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C103 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C24 N14 C15 127.11(12) . . ?
C24 N14 Fe2 124.79(9) . . ?
C15 N14 Fe2 107.59(8) . . ?
C44 N24 C16 126.29(12) . . ?
C44 N24 Fe2 125.10(10) . . ?
C16 N24 Fe2 108.61(8) . . ?
C84 C14 C74 106.68(13) . . ?
C84 C14 C64 109.73(13) . . ?
C74 C14 C64 106.26(13) . . ?
C84 C14 C24 108.36(12) . . ?
C74 C14 C24 117.75(12) . . ?
C64 C14 C24 107.90(13) . . ?
N14 C24 C34 121.09(13) . . ?
N14 C24 C14 125.30(12) . . ?
C34 C24 C14 113.61(12) . . ?
C24 C34 C44 132.49(13) . . ?
C24 C34 H34A 113.8 . . ?
C44 C34 H34A 113.8 . . ?
N24 C44 C34 120.77(12) . . ?
N24 C44 C54 125.96(12) . . ?
C34 C44 C54 113.27(12) . . ?
C114 C54 C94 109.91(14) . . ?
C114 C54 C104 105.88(14) . . ?
C94 C54 C104 106.00(13) . . ?
C114 C54 C44 109.11(12) . . ?
C94 C54 C44 108.05(13) . . ?
C104 C54 C44 117.72(13) . . ?
C14 C64 H64A 109.5 . . ?
C14 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C14 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C14 C74 H74A 109.5 . . ?
C14 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C14 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C14 C84 H84A 109.5 . . ?
C14 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C14 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C54 C94 H94A 109.5 . . ?
C54 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C54 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C54 C104 H10F 109.5 . . ?
C54 C104 H10G 109.5 . . ?
H10F C104 H10G 109.5 . . ?
C54 C104 H10H 109.5 . . ?
H10F C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C54 C114 H11J 109.5 . . ?
C54 C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C54 C114 H11L 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C25 C15 C65 121.26(13) . . ?
C25 C15 N14 119.26(12) . . ?
C65 C15 N14 119.12(13) . . ?
C35 C25 C15 118.32(13) . . ?
C35 C25 C75 119.26(14) . . ?
C15 C25 C75 122.42(13) . . ?
C45 C35 C25 120.93(15) . . ?
C45 C35 H35A 119.5 . . ?
C25 C35 H35A 119.5 . . ?
C55 C45 C35 120.30(14) . . ?
C55 C45 H45A 119.9 . . ?
C35 C45 H45A 119.9 . . ?
C45 C55 C65 121.10(14) . . ?
C45 C55 H55A 119.4 . . ?
C65 C55 H55A 119.4 . . ?
C55 C65 C15 118.08(14) . . ?
C55 C65 C105 119.18(13) . . ?
C15 C65 C105 122.74(13) . . ?
C25 C75 C95 112.99(13) . . ?
C25 C75 C85 110.30(13) . . ?
C95 C75 C85 109.55(14) . . ?
C25 C75 H75A 107.9 . . ?
C95 C75 H75A 107.9 . . ?
C85 C75 H75A 107.9 . . ?
C75 C85 H85A 109.5 . . ?
C75 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C75 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C75 C95 H95A 109.5 . . ?
C75 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C75 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C115 C105 C65 111.79(13) . . ?
C115 C105 C125 109.73(14) . . ?
C65 C105 C125 110.84(13) . . ?
C115 C105 H10I 108.1 . . ?
C65 C105 H10I 108.1 . . ?
C125 C105 H10I 108.1 . . ?
C105 C115 H11M 109.5 . . ?
C105 C115 H11N 109.5 . . ?
H11M C115 H11N 109.5 . . ?
C105 C115 H11O 109.5 . . ?
H11M C115 H11O 109.5 . . ?
H11N C115 H11O 109.5 . . ?
C105 C125 H12G 109.5 . . ?
C105 C125 H12H 109.5 . . ?
H12G C125 H12H 109.5 . . ?
C105 C125 H12I 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C66 C16 C26 121.58(13) . . ?
C66 C16 N24 119.52(13) . . ?
C26 C16 N24 118.73(13) . . ?
C36 C26 C16 117.91(14) . . ?
C36 C26 C76 120.69(14) . . ?
C16 C26 C76 121.38(13) . . ?
C46 C36 C26 121.30(15) . . ?
C46 C36 H36A 119.3 . . ?
C26 C36 H36A 119.3 . . ?
C56 C46 C36 120.14(14) . . ?
C56 C46 H46A 119.9 . . ?
C36 C46 H46A 119.9 . . ?
C46 C56 C66 121.05(14) . . ?
C46 C56 H56A 119.5 . . ?
C66 C56 H56A 119.5 . . ?
C56 C66 C16 117.96(14) . . ?
C56 C66 C106 119.24(13) . . ?
C16 C66 C106 122.80(12) . . ?
C96 C76 C86 109.64(18) . . ?
C96 C76 C26 110.54(14) . . ?
C86 C76 C26 113.34(15) . . ?
C96 C76 H76A 107.7 . . ?
C86 C76 H76A 107.7 . . ?
C26 C76 H76A 107.7 . . ?
C76 C86 H86A 109.5 . . ?
C76 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C76 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C76 C96 H96A 109.5 . . ?
C76 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C76 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C66 C106 C116 112.39(12) . . ?
C66 C106 C126 110.38(13) . . ?
C116 C106 C126 110.05(13) . . ?
C66 C106 H10J 108.0 . . ?
C116 C106 H10J 108.0 . . ?
C126 C106 H10J 108.0 . . ?
C106 C116 H11P 109.5 . . ?
C106 C116 H11Q 109.5 . . ?
H11P C116 H11Q 109.5 . . ?
C106 C116 H11R 109.5 . . ?
H11P C116 H11R 109.5 . . ?
H11Q C116 H11R 109.5 . . ?
C106 C126 H12J 109.5 . . ?
C106 C126 H12K 109.5 . . ?
H12J C126 H12K 109.5 . . ?
C106 C126 H12L 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 109.5 . . ?
N321 Fe3 N311 95.89(5) . . ?
N321 Fe3 O4 115.13(5) . . ?
N311 Fe3 O4 114.43(5) . . ?
N321 Fe3 O5 126.58(5) . . ?
N311 Fe3 O5 135.23(5) . . ?
O4 Fe3 O5 63.53(4) . . ?
N321 Fe3 C2 126.82(5) . . ?
N311 Fe3 C2 130.88(5) . . ?
O4 Fe3 C2 30.85(4) . . ?
O5 Fe3 C2 32.68(4) . . ?
O6 Fe4 N314 123.37(5) . . ?
O6 Fe4 N324 123.38(5) . . ?
N314 Fe4 N324 94.87(5) . . ?
O6 Fe4 O5 60.45(4) . . ?
N314 Fe4 O5 132.55(4) . . ?
N324 Fe4 O5 123.21(4) . . ?
O4 C2 O6 126.23(13) . . ?
O4 C2 O5 117.38(13) . . ?
O6 C2 O5 116.38(12) . . ?
O4 C2 Fe3 58.08(7) . . ?
O6 C2 Fe3 175.68(11) . . ?
O5 C2 Fe3 59.30(7) . . ?
C2 O4 Fe3 91.07(9) . . ?
C2 O5 Fe3 88.02(8) . . ?
C2 O5 Fe4 82.46(8) . . ?
Fe3 O5 Fe4 170.44(5) . . ?
C2 O6 Fe4 100.71(9) . . ?
C321 N311 C312 124.52(11) . . ?
C321 N311 Fe3 120.83(9) . . ?
C312 N311 Fe3 114.65(8) . . ?
C341 N321 C313 124.12(11) . . ?
C341 N321 Fe3 121.27(9) . . ?
C313 N321 Fe3 114.45(9) . . ?
C381 C311 C361 105.51(13) . . ?
C381 C311 C371 110.07(15) . . ?
C361 C311 C371 106.58(13) . . ?
C381 C311 C321 109.59(12) . . ?
C361 C311 C321 118.41(12) . . ?
C371 C311 C321 106.53(13) . . ?
N311 C321 C331 121.51(12) . . ?
N311 C321 C311 126.01(12) . . ?
C331 C321 C311 112.44(12) . . ?
C341 C331 C321 133.30(13) . . ?
C341 C331 H33B 113.3 . . ?
C321 C331 H33B 113.3 . . ?
N321 C341 C331 121.11(12) . . ?
N321 C341 C351 126.63(12) . . ?
C331 C341 C351 112.26(12) . . ?
C411 C351 C391 106.21(13) . . ?
C411 C351 C401 109.19(15) . . ?
C391 C351 C401 106.07(12) . . ?
C411 C351 C341 107.85(12) . . ?
C391 C351 C341 118.53(12) . . ?
C401 C351 C341 108.72(12) . . ?
C311 C361 H36B 109.5 . . ?
C311 C361 H36C 109.5 . . ?
H36B C361 H36C 109.5 . . ?
C311 C361 H36D 109.5 . . ?
H36B C361 H36D 109.5 . . ?
H36C C361 H36D 109.5 . . ?
C311 C371 H37A 109.5 . . ?
C311 C371 H37B 109.5 . . ?
H37A C371 H37B 109.5 . . ?
C311 C371 H37C 109.5 . . ?
H37A C371 H37C 109.5 . . ?
H37B C371 H37C 109.5 . . ?
C311 C381 H38A 109.5 . . ?
C311 C381 H38B 109.5 . . ?
H38A C381 H38B 109.5 . . ?
C311 C381 H38C 109.5 . . ?
H38A C381 H38C 109.5 . . ?
H38B C381 H38C 109.5 . . ?
C351 C391 H39A 109.5 . . ?
C351 C391 H39B 109.5 . . ?
H39A C391 H39B 109.5 . . ?
C351 C391 H39C 109.5 . . ?
H39A C391 H39C 109.5 . . ?
H39B C391 H39C 109.5 . . ?
C351 C401 H40A 109.5 . . ?
C351 C401 H40B 109.5 . . ?
H40A C401 H40B 109.5 . . ?
C351 C401 H40C 109.5 . . ?
H40A C401 H40C 109.5 . . ?
H40B C401 H40C 109.5 . . ?
C351 C411 H41A 109.5 . . ?
C351 C411 H41B 109.5 . . ?
H41A C411 H41B 109.5 . . ?
C351 C411 H41C 109.5 . . ?
H41A C411 H41C 109.5 . . ?
H41B C411 H41C 109.5 . . ?
C322 C312 C362 121.07(12) . . ?
C322 C312 N311 119.06(12) . . ?
C362 C312 N311 119.77(12) . . ?
C332 C322 C312 118.58(13) . . ?
C332 C322 C372 119.61(13) . . ?
C312 C322 C372 121.79(12) . . ?
C342 C332 C322 120.96(14) . . ?
C342 C332 H33C 119.5 . . ?
C322 C332 H33C 119.5 . . ?
C352 C342 C332 119.56(14) . . ?
C352 C342 H34B 120.2 . . ?
C332 C342 H34B 120.2 . . ?
C342 C352 C362 121.87(14) . . ?
C342 C352 H35B 119.1 . . ?
C362 C352 H35B 119.1 . . ?
C352 C362 C312 117.91(14) . . ?
C352 C362 C402 119.27(13) . . ?
C312 C362 C402 122.80(13) . . ?
C392 C372 C322 110.51(13) . . ?
C392 C372 C382 109.41(14) . . ?
C322 C372 C382 113.29(13) . . ?
C392 C372 H37D 107.8 . . ?
C322 C372 H37D 107.8 . . ?
C382 C372 H37D 107.8 . . ?
C372 C382 H38D 109.5 . . ?
C372 C382 H38E 109.5 . . ?
H38D C382 H38E 109.5 . . ?
C372 C382 H38F 109.5 . . ?
H38D C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C372 C392 H39D 109.5 . . ?
C372 C392 H39E 109.5 . . ?
H39D C392 H39E 109.5 . . ?
C372 C392 H39F 109.5 . . ?
H39D C392 H39F 109.5 . . ?
H39E C392 H39F 109.5 . . ?
C362 C402 C422 110.93(12) . . ?
C362 C402 C412 111.71(13) . . ?
C422 C402 C412 109.34(12) . . ?
C362 C402 H40D 108.3 . . ?
C422 C402 H40D 108.3 . . ?
C412 C402 H40D 108.3 . . ?
C402 C412 H41D 109.5 . . ?
C402 C412 H41E 109.5 . . ?
H41D C412 H41E 109.5 . . ?
C402 C412 H41F 109.5 . . ?
H41D C412 H41F 109.5 . . ?
H41E C412 H41F 109.5 . . ?
C402 C422 H42B 109.5 . . ?
C402 C422 H42C 109.5 . . ?
H42B C422 H42C 109.5 . . ?
C402 C422 H42D 109.5 . . ?
H42B C422 H42D 109.5 . . ?
H42C C422 H42D 109.5 . . ?
C363 C313 C323 120.76(13) . . ?
C363 C313 N321 119.55(12) . . ?
C323 C313 N321 119.57(13) . . ?
C333 C323 C313 117.90(14) . . ?
C333 C323 C373 118.59(13) . . ?
C313 C323 C373 123.50(13) . . ?
C343 C333 C323 121.57(15) . . ?
C343 C333 H33D 119.2 . . ?
C323 C333 H33D 119.2 . . ?
C353 C343 C333 119.86(14) . . ?
C353 C343 H34C 120.1 . . ?
C333 C343 H34C 120.1 . . ?
C343 C353 C363 120.84(15) . . ?
C343 C353 H35C 119.6 . . ?
C363 C353 H35C 119.6 . . ?
C353 C363 C313 118.59(14) . . ?
C353 C363 C403 118.13(13) . . ?
C313 C363 C403 123.28(12) . . ?
C323 C373 C393 110.76(13) . . ?
C323 C373 C383 112.80(14) . . ?
C393 C373 C383 108.49(14) . . ?
C323 C373 H37E 108.2 . . ?
C393 C373 H37E 108.2 . . ?
C383 C373 H37E 108.2 . . ?
C373 C383 H38G 109.5 . . ?
C373 C383 H38H 109.5 . . ?
H38G C383 H38H 109.5 . . ?
C373 C383 H38I 109.5 . . ?
H38G C383 H38I 109.5 . . ?
H38H C383 H38I 109.5 . . ?
C373 C393 H39G 109.5 . . ?
C373 C393 H39H 109.5 . . ?
H39G C393 H39H 109.5 . . ?
C373 C393 H39I 109.5 . . ?
H39G C393 H39I 109.5 . . ?
H39H C393 H39I 109.5 . . ?
C363 C403 C423 112.34(13) . . ?
C363 C403 C413 110.58(13) . . ?
C423 C403 C413 109.75(13) . . ?
C363 C403 H40E 108.0 . . ?
C423 C403 H40E 108.0 . . ?
C413 C403 H40E 108.0 . . ?
C403 C413 H41G 109.5 . . ?
C403 C413 H41H 109.5 . . ?
H41G C413 H41H 109.5 . . ?
C403 C413 H41I 109.5 . . ?
H41G C413 H41I 109.5 . . ?
H41H C413 H41I 109.5 . . ?
C403 C423 H42E 109.5 . . ?
C403 C423 H42F 109.5 . . ?
H42E C423 H42F 109.5 . . ?
C403 C423 H42G 109.5 . . ?
H42E C423 H42G 109.5 . . ?
H42F C423 H42G 109.5 . . ?
C324 N314 C315 124.55(12) . . ?
C324 N314 Fe4 124.59(9) . . ?
C315 N314 Fe4 110.55(8) . . ?
C344 N324 C316 124.68(11) . . ?
C344 N324 Fe4 125.12(9) . . ?
C316 N324 Fe4 109.84(8) . . ?
C364 C314 C384 106.34(13) . . ?
C364 C314 C374 105.55(13) . . ?
C384 C314 C374 109.26(13) . . ?
C364 C314 C324 118.61(12) . . ?
C384 C314 C324 108.46(12) . . ?
C374 C314 C324 108.35(12) . . ?
N314 C324 C334 121.47(12) . . ?
N314 C324 C314 126.07(12) . . ?
C334 C324 C314 112.46(12) . . ?
C324 C334 C344 132.41(13) . . ?
C324 C334 H33E 113.8 . . ?
C344 C334 H33E 113.8 . . ?
N324 C344 C334 120.88(12) . . ?
N324 C344 C354 126.50(12) . . ?
C334 C344 C354 112.61(12) . . ?
C404 C354 C394 106.05(12) . . ?
C404 C354 C414 106.32(12) . . ?
C394 C354 C414 108.78(13) . . ?
C404 C354 C344 118.25(12) . . ?
C394 C354 C344 108.21(11) . . ?
C414 C354 C344 108.91(12) . . ?
C314 C364 H36E 109.5 . . ?
C314 C364 H36F 109.5 . . ?
H36E C364 H36F 109.5 . . ?
C314 C364 H36G 109.5 . . ?
H36E C364 H36G 109.5 . . ?
H36F C364 H36G 109.5 . . ?
C314 C374 H37F 109.5 . . ?
C314 C374 H37G 109.5 . . ?
H37F C374 H37G 109.5 . . ?
C314 C374 H37H 109.5 . . ?
H37F C374 H37H 109.5 . . ?
H37G C374 H37H 109.5 . . ?
C314 C384 H38J 109.5 . . ?
C314 C384 H38K 109.5 . . ?
H38J C384 H38K 109.5 . . ?
C314 C384 H38L 109.5 . . ?
H38J C384 H38L 109.5 . . ?
H38K C384 H38L 109.5 . . ?
C354 C394 H39J 109.5 . . ?
C354 C394 H39K 109.5 . . ?
H39J C394 H39K 109.5 . . ?
C354 C394 H39L 109.5 . . ?
H39J C394 H39L 109.5 . . ?
H39K C394 H39L 109.5 . . ?
C354 C404 H40F 109.5 . . ?
C354 C404 H40G 109.5 . . ?
H40F C404 H40G 109.5 . . ?
C354 C404 H40H 109.5 . . ?
H40F C404 H40H 109.5 . . ?
H40G C404 H40H 109.5 . . ?
C354 C414 H41J 109.5 . . ?
C354 C414 H41K 109.5 . . ?
H41J C414 H41K 109.5 . . ?
C354 C414 H41L 109.5 . . ?
H41J C414 H41L 109.5 . . ?
H41K C414 H41L 109.5 . . ?
C325 C315 C365 121.42(13) . . ?
C325 C315 N314 119.67(12) . . ?
C365 C315 N314 118.83(12) . . ?
C335 C325 C315 118.35(13) . . ?
C335 C325 C375 118.99(13) . . ?
C315 C325 C375 122.66(13) . . ?
C345 C335 C325 120.92(14) . . ?
C345 C335 H33F 119.5 . . ?
C325 C335 H33F 119.5 . . ?
C355 C345 C335 120.11(14) . . ?
C355 C345 H34D 119.9 . . ?
C335 C345 H34D 119.9 . . ?
C345 C355 C365 121.23(14) . . ?
C345 C355 H35D 119.4 . . ?
C365 C355 H35D 119.4 . . ?
C355 C365 C315 117.89(13) . . ?
C355 C365 C405 121.20(13) . . ?
C315 C365 C405 120.88(12) . . ?
C325 C375 C385 110.68(14) . . ?
C325 C375 C395 112.01(13) . . ?
C385 C375 C395 109.31(13) . . ?
C325 C375 H37I 108.2 . . ?
C385 C375 H37I 108.2 . . ?
C395 C375 H37I 108.2 . . ?
C375 C385 H38M 109.5 . . ?
C375 C385 H38N 109.5 . . ?
H38M C385 H38N 109.5 . . ?
C375 C385 H38O 109.5 . . ?
H38M C385 H38O 109.5 . . ?
H38N C385 H38O 109.5 . . ?
C375 C395 H39M 109.5 . . ?
C375 C395 H39N 109.5 . . ?
H39M C395 H39N 109.5 . . ?
C375 C395 H39O 109.5 . . ?
H39M C395 H39O 109.5 . . ?
H39N C395 H39O 109.5 . . ?
C365 C405 C425 113.11(13) . . ?
C365 C405 C415 110.83(12) . . ?
C425 C405 C415 109.41(13) . . ?
C365 C405 H40I 107.8 . . ?
C425 C405 H40I 107.8 . . ?
C415 C405 H40I 107.8 . . ?
C405 C415 H41M 109.5 . . ?
C405 C415 H41N 109.5 . . ?
H41M C415 H41N 109.5 . . ?
C405 C415 H41O 109.5 . . ?
H41M C415 H41O 109.5 . . ?
H41N C415 H41O 109.5 . . ?
C405 C425 H42H 109.5 . . ?
C405 C425 H42I 109.5 . . ?
H42H C425 H42I 109.5 . . ?
C405 C425 H42J 109.5 . . ?
H42H C425 H42J 109.5 . . ?
H42I C425 H42J 109.5 . . ?
C366 C316 C326 121.62(13) . . ?
C366 C316 N324 119.21(12) . . ?
C326 C316 N324 119.07(12) . . ?
C336 C326 C316 118.10(14) . . ?
C336 C326 C376 119.83(14) . . ?
C316 C326 C376 122.07(13) . . ?
C346 C336 C326 120.86(15) . . ?
C346 C336 H33G 119.6 . . ?
C326 C336 H33G 119.6 . . ?
C356 C346 C336 120.11(14) . . ?
C356 C346 H34E 119.9 . . ?
C336 C346 H34E 119.9 . . ?
C346 C356 C366 121.24(14) . . ?
C346 C356 H35E 119.4 . . ?
C366 C356 H35E 119.4 . . ?
C356 C366 C316 117.75(13) . . ?
C356 C366 C406 119.01(13) . . ?
C316 C366 C406 123.23(12) . . ?
C326 C376 C396 113.74(14) . . ?
C326 C376 C386 110.07(13) . . ?
C396 C376 C386 109.78(14) . . ?
C326 C376 H37J 107.7 . . ?
C396 C376 H37J 107.7 . . ?
C386 C376 H37J 107.7 . . ?
C376 C386 H38P 109.5 . . ?
C376 C386 H38Q 109.5 . . ?
H38P C386 H38Q 109.5 . . ?
C376 C386 H38R 109.5 . . ?
H38P C386 H38R 109.5 . . ?
H38Q C386 H38R 109.5 . . ?
C376 C396 H39P 109.5 . . ?
C376 C396 H39Q 109.5 . . ?
H39P C396 H39Q 109.5 . . ?
C376 C396 H39R 109.5 . . ?
H39P C396 H39R 109.5 . . ?
H39Q C396 H39R 109.5 . . ?
C366 C406 C416 111.25(13) . . ?
C366 C406 C426 112.11(13) . . ?
C416 C406 C426 108.59(13) . . ?
C366 C406 H40J 108.3 . . ?
C416 C406 H40J 108.3 . . ?
C426 C406 H40J 108.3 . . ?
C406 C416 H41P 109.5 . . ?
C406 C416 H41S 109.5 . . ?
H41P C416 H41S 109.5 . . ?
C406 C416 H41Q 109.5 . . ?
H41P C416 H41Q 109.5 . . ?
H41S C416 H41Q 109.5 . . ?
C406 C426 H42N 109.5 . . ?
C406 C426 H42K 109.5 . . ?
H42N C426 H42K 109.5 . . ?
C406 C426 H42L 109.5 . . ?
H42N C426 H42L 109.5 . . ?
H42K C426 H42L 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 N21 1.9843(11) . ?
Fe1 N11 1.9937(12) . ?
Fe1 O2 2.0344(11) . ?
Fe1 O1 2.0793(11) . ?
Fe1 C1 2.3978(15) . ?
Fe2 O3 1.8812(11) . ?
Fe2 N14 1.9661(12) . ?
Fe2 N24 1.9663(12) . ?
C1 O1 1.2704(17) . ?
C1 O2 1.2906(19) . ?
C1 O3 1.2927(17) . ?
N11 C21 1.3281(17) . ?
N11 C12 1.4409(18) . ?
N21 C41 1.3369(17) . ?
N21 C13 1.4464(17) . ?
C11 C61 1.539(2) . ?
C11 C81 1.543(2) . ?
C11 C71 1.544(2) . ?
C11 C21 1.5675(19) . ?
C21 C31 1.4155(19) . ?
C31 C41 1.4131(19) . ?
C31 H31A 0.9500 . ?
C41 C51 1.5652(19) . ?
C51 C111 1.541(2) . ?
C51 C91 1.542(2) . ?
C51 C101 1.549(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C12 C22 1.409(2) . ?
C12 C62 1.410(2) . ?
C22 C32 1.394(2) . ?
C22 C72 1.525(2) . ?
C32 C42 1.378(3) . ?
C32 H32A 0.9500 . ?
C42 C52 1.382(3) . ?
C42 H42A 0.9500 . ?
C52 C62 1.402(2) . ?
C52 H52A 0.9500 . ?
C62 C102 1.517(2) . ?
C72 C82 1.522(3) . ?
C72 C92 1.534(3) . ?
C72 H72A 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C102 C112 1.534(2) . ?
C102 C122 1.538(2) . ?
C102 H10D 1.0000 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C13 C63 1.405(2) . ?
C13 C23 1.417(2) . ?
C23 C33 1.404(2) . ?
C23 C73 1.520(2) . ?
C33 C43 1.372(2) . ?
C33 H33A 0.9500 . ?
C43 C53 1.378(2) . ?
C43 H43A 0.9500 . ?
C53 C63 1.403(2) . ?
C53 H53A 0.9500 . ?
C63 C103 1.525(2) . ?
C73 C93 1.533(3) . ?
C73 C83 1.538(3) . ?
C73 H73A 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C103 C123 1.532(2) . ?
C103 C113 1.537(2) . ?
C103 H10E 1.0000 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
N14 C24 1.3357(17) . ?
N14 C15 1.4445(17) . ?
N24 C44 1.3339(18) . ?
N24 C16 1.4385(17) . ?
C14 C84 1.537(2) . ?
C14 C74 1.539(2) . ?
C14 C64 1.540(2) . ?
C14 C24 1.5626(19) . ?
C24 C34 1.407(2) . ?
C34 C44 1.412(2) . ?
C34 H34A 0.9500 . ?
C44 C54 1.562(2) . ?
C54 C114 1.535(2) . ?
C54 C94 1.535(2) . ?
C54 C104 1.541(2) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C104 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C15 C25 1.403(2) . ?
C15 C65 1.409(2) . ?
C25 C35 1.397(2) . ?
C25 C75 1.523(2) . ?
C35 C45 1.384(2) . ?
C35 H35A 0.9500 . ?
C45 C55 1.376(2) . ?
C45 H45A 0.9500 . ?
C55 C65 1.399(2) . ?
C55 H55A 0.9500 . ?
C65 C105 1.527(2) . ?
C75 C95 1.527(2) . ?
C75 C85 1.530(2) . ?
C75 H75A 1.0000 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C105 C115 1.524(2) . ?
C105 C125 1.529(2) . ?
C105 H10I 1.0000 . ?
C115 H11M 0.9800 . ?
C115 H11N 0.9800 . ?
C115 H11O 0.9800 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C16 C66 1.403(2) . ?
C16 C26 1.412(2) . ?
C26 C36 1.390(2) . ?
C26 C76 1.526(2) . ?
C36 C46 1.384(2) . ?
C36 H36A 0.9500 . ?
C46 C56 1.382(2) . ?
C46 H46A 0.9500 . ?
C56 C66 1.400(2) . ?
C56 H56A 0.9500 . ?
C66 C106 1.521(2) . ?
C76 C96 1.515(3) . ?
C76 C86 1.522(3) . ?
C76 H76A 1.0000 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C106 C116 1.536(2) . ?
C106 C126 1.540(2) . ?
C106 H10J 1.0000 . ?
C116 H11P 0.9800 . ?
C116 H11Q 0.9800 . ?
C116 H11R 0.9800 . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
Fe3 N321 1.9989(12) . ?
Fe3 N311 2.0021(12) . ?
Fe3 O4 2.0793(11) . ?
Fe3 O5 2.1073(11) . ?
Fe3 C2 2.4492(15) . ?
Fe4 O6 1.9815(11) . ?
Fe4 N314 1.9872(12) . ?
Fe4 N324 1.9900(12) . ?
Fe4 O5 2.3579(11) . ?
C2 O4 1.2562(17) . ?
C2 O6 1.2753(18) . ?
C2 O5 1.3233(18) . ?
N311 C321 1.3354(17) . ?
N311 C312 1.4380(17) . ?
N321 C341 1.3382(18) . ?
N321 C313 1.4403(17) . ?
C311 C381 1.541(2) . ?
C311 C361 1.542(2) . ?
C311 C371 1.542(2) . ?
C311 C321 1.5712(19) . ?
C321 C331 1.4091(19) . ?
C331 C341 1.4081(19) . ?
C331 H33B 0.9500 . ?
C341 C351 1.5646(19) . ?
C351 C411 1.541(2) . ?
C351 C391 1.541(2) . ?
C351 C401 1.543(2) . ?
C361 H36B 0.9800 . ?
C361 H36C 0.9800 . ?
C361 H36D 0.9800 . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C381 H38A 0.9800 . ?
C381 H38B 0.9800 . ?
C381 H38C 0.9800 . ?
C391 H39A 0.9800 . ?
C391 H39B 0.9800 . ?
C391 H39C 0.9800 . ?
C401 H40A 0.9800 . ?
C401 H40B 0.9800 . ?
C401 H40C 0.9800 . ?
C411 H41A 0.9800 . ?
C411 H41B 0.9800 . ?
C411 H41C 0.9800 . ?
C312 C322 1.406(2) . ?
C312 C362 1.4098(19) . ?
C322 C332 1.398(2) . ?
C322 C372 1.520(2) . ?
C332 C342 1.392(2) . ?
C332 H33C 0.9500 . ?
C342 C352 1.378(2) . ?
C342 H34B 0.9500 . ?
C352 C362 1.398(2) . ?
C352 H35B 0.9500 . ?
C362 C402 1.519(2) . ?
C372 C392 1.518(2) . ?
C372 C382 1.538(2) . ?
C372 H37D 1.0000 . ?
C382 H38D 0.9800 . ?
C382 H38E 0.9800 . ?
C382 H38F 0.9800 . ?
C392 H39D 0.9800 . ?
C392 H39E 0.9800 . ?
C392 H39F 0.9800 . ?
C402 C422 1.537(2) . ?
C402 C412 1.539(2) . ?
C402 H40D 1.0000 . ?
C412 H41D 0.9800 . ?
C412 H41E 0.9800 . ?
C412 H41F 0.9800 . ?
C422 H42B 0.9800 . ?
C422 H42C 0.9800 . ?
C422 H42D 0.9800 . ?
C313 C363 1.407(2) . ?
C313 C323 1.410(2) . ?
C323 C333 1.398(2) . ?
C323 C373 1.521(2) . ?
C333 C343 1.382(2) . ?
C333 H33D 0.9500 . ?
C343 C353 1.380(2) . ?
C343 H34C 0.9500 . ?
C353 C363 1.400(2) . ?
C353 H35C 0.9500 . ?
C363 C403 1.524(2) . ?
C373 C393 1.531(2) . ?
C373 C383 1.537(2) . ?
C373 H37E 1.0000 . ?
C383 H38G 0.9800 . ?
C383 H38H 0.9800 . ?
C383 H38I 0.9800 . ?
C393 H39G 0.9800 . ?
C393 H39H 0.9800 . ?
C393 H39I 0.9800 . ?
C403 C423 1.531(2) . ?
C403 C413 1.539(2) . ?
C403 H40E 1.0000 . ?
C413 H41G 0.9800 . ?
C413 H41H 0.9800 . ?
C413 H41I 0.9800 . ?
C423 H42E 0.9800 . ?
C423 H42F 0.9800 . ?
C423 H42G 0.9800 . ?
N314 C324 1.3412(18) . ?
N314 C315 1.4375(17) . ?
N324 C344 1.3370(17) . ?
N324 C316 1.4386(17) . ?
C314 C364 1.536(2) . ?
C314 C384 1.541(2) . ?
C314 C374 1.542(2) . ?
C314 C324 1.5728(19) . ?
C324 C334 1.4044(19) . ?
C334 C344 1.4079(19) . ?
C334 H33E 0.9500 . ?
C344 C354 1.5676(19) . ?
C354 C404 1.535(2) . ?
C354 C394 1.545(2) . ?
C354 C414 1.548(2) . ?
C364 H36E 0.9800 . ?
C364 H36F 0.9800 . ?
C364 H36G 0.9800 . ?
C374 H37F 0.9800 . ?
C374 H37G 0.9800 . ?
C374 H37H 0.9800 . ?
C384 H38J 0.9800 . ?
C384 H38K 0.9800 . ?
C384 H38L 0.9800 . ?
C394 H39J 0.9800 . ?
C394 H39K 0.9800 . ?
C394 H39L 0.9800 . ?
C404 H40F 0.9800 . ?
C404 H40G 0.9800 . ?
C404 H40H 0.9800 . ?
C414 H41J 0.9800 . ?
C414 H41K 0.9800 . ?
C414 H41L 0.9800 . ?
C315 C325 1.401(2) . ?
C315 C365 1.411(2) . ?
C325 C335 1.397(2) . ?
C325 C375 1.524(2) . ?
C335 C345 1.384(2) . ?
C335 H33F 0.9500 . ?
C345 C355 1.382(2) . ?
C345 H34D 0.9500 . ?
C355 C365 1.396(2) . ?
C355 H35D 0.9500 . ?
C365 C405 1.519(2) . ?
C375 C385 1.527(2) . ?
C375 C395 1.533(2) . ?
C375 H37I 1.0000 . ?
C385 H38M 0.9800 . ?
C385 H38N 0.9800 . ?
C385 H38O 0.9800 . ?
C395 H39M 0.9800 . ?
C395 H39N 0.9800 . ?
C395 H39O 0.9800 . ?
C405 C425 1.532(2) . ?
C405 C415 1.534(2) . ?
C405 H40I 1.0000 . ?
C415 H41M 0.9800 . ?
C415 H41N 0.9800 . ?
C415 H41O 0.9800 . ?
C425 H42H 0.9800 . ?
C425 H42I 0.9800 . ?
C425 H42J 0.9800 . ?
C316 C366 1.4048(19) . ?
C316 C326 1.412(2) . ?
C326 C336 1.396(2) . ?
C326 C376 1.521(2) . ?
C336 C346 1.387(2) . ?
C336 H33G 0.9500 . ?
C346 C356 1.386(2) . ?
C346 H34E 0.9500 . ?
C356 C366 1.399(2) . ?
C356 H35E 0.9500 . ?
C366 C406 1.520(2) . ?
C376 C396 1.528(2) . ?
C376 C386 1.530(2) . ?
C376 H37J 1.0000 . ?
C386 H38P 0.9800 . ?
C386 H38Q 0.9800 . ?
C386 H38R 0.9800 . ?
C396 H39P 0.9800 . ?
C396 H39Q 0.9800 . ?
C396 H39R 0.9800 . ?
C406 C416 1.532(2) . ?
C406 C426 1.533(2) . ?
C406 H40J 1.0000 . ?
C416 H41P 0.9800 . ?
C416 H41S 0.9800 . ?
C416 H41Q 0.9800 . ?
C426 H42N 0.9800 . ?
C426 H42K 0.9800 . ?
C426 H42L 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N21 Fe1 C1 O1 -69.96(10) . . . . ?
N11 Fe1 C1 O1 82.81(10) . . . . ?
O2 Fe1 C1 O1 -178.02(13) . . . . ?
N21 Fe1 C1 O2 108.07(9) . . . . ?
N11 Fe1 C1 O2 -99.17(9) . . . . ?
O1 Fe1 C1 O2 178.02(13) . . . . ?
N21 Fe1 C1 O3 179(100) . . . . ?
N11 Fe1 C1 O3 -28(3) . . . . ?
O2 Fe1 C1 O3 71(3) . . . . ?
O1 Fe1 C1 O3 -111(3) . . . . ?
O2 C1 O1 Fe1 -1.90(13) . . . . ?
O3 C1 O1 Fe1 177.06(12) . . . . ?
N21 Fe1 O1 C1 129.86(8) . . . . ?
N11 Fe1 O1 C1 -115.71(9) . . . . ?
O2 Fe1 O1 C1 1.18(8) . . . . ?
O1 C1 O2 Fe1 1.94(13) . . . . ?
O3 C1 O2 Fe1 -177.02(12) . . . . ?
N21 Fe1 O2 C1 -104.20(9) . . . . ?
N11 Fe1 O2 C1 103.84(9) . . . . ?
O1 Fe1 O2 C1 -1.16(8) . . . . ?
O1 C1 O3 Fe2 176.17(10) . . . . ?
O2 C1 O3 Fe2 -4.9(2) . . . . ?
Fe1 C1 O3 Fe2 -74(3) . . . . ?
N14 Fe2 O3 C1 -101.06(13) . . . . ?
N24 Fe2 O3 C1 109.01(13) . . . . ?
N21 Fe1 N11 C21 11.92(11) . . . . ?
O2 Fe1 N11 C21 172.01(10) . . . . ?
O1 Fe1 N11 C21 -112.68(11) . . . . ?
C1 Fe1 N11 C21 -148.32(10) . . . . ?
N21 Fe1 N11 C12 -164.18(9) . . . . ?
O2 Fe1 N11 C12 -4.09(12) . . . . ?
O1 Fe1 N11 C12 71.22(10) . . . . ?
C1 Fe1 N11 C12 35.57(12) . . . . ?
N11 Fe1 N21 C41 -12.11(11) . . . . ?
O2 Fe1 N21 C41 -168.82(9) . . . . ?
O1 Fe1 N21 C41 111.90(11) . . . . ?
C1 Fe1 N21 C41 145.66(10) . . . . ?
N11 Fe1 N21 C13 167.33(9) . . . . ?
O2 Fe1 N21 C13 10.61(13) . . . . ?
O1 Fe1 N21 C13 -68.67(10) . . . . ?
C1 Fe1 N21 C13 -34.91(12) . . . . ?
C12 N11 C21 C31 170.22(14) . . . . ?
Fe1 N11 C21 C31 -5.22(18) . . . . ?
C12 N11 C21 C11 -10.4(2) . . . . ?
Fe1 N11 C21 C11 174.11(10) . . . . ?
C61 C11 C21 N11 3.1(2) . . . . ?
C81 C11 C21 N11 123.63(15) . . . . ?
C71 C11 C21 N11 -117.17(15) . . . . ?
C61 C11 C21 C31 -177.52(13) . . . . ?
C81 C11 C21 C31 -56.99(16) . . . . ?
C71 C11 C21 C31 62.21(15) . . . . ?
N11 C21 C31 C41 -6.4(3) . . . . ?
C11 C21 C31 C41 174.20(15) . . . . ?
C13 N21 C41 C31 -173.62(13) . . . . ?
Fe1 N21 C41 C31 5.72(18) . . . . ?
C13 N21 C41 C51 8.9(2) . . . . ?
Fe1 N21 C41 C51 -171.77(10) . . . . ?
C21 C31 C41 N21 6.1(3) . . . . ?
C21 C31 C41 C51 -176.08(15) . . . . ?
N21 C41 C51 C111 115.12(15) . . . . ?
C31 C41 C51 C111 -62.57(15) . . . . ?
N21 C41 C51 C91 -5.5(2) . . . . ?
C31 C41 C51 C91 176.80(13) . . . . ?
N21 C41 C51 C101 -125.94(15) . . . . ?
C31 C41 C51 C101 56.37(15) . . . . ?
C21 N11 C12 C22 -80.89(18) . . . . ?
Fe1 N11 C12 C22 94.97(13) . . . . ?
C21 N11 C12 C62 104.91(17) . . . . ?
Fe1 N11 C12 C62 -79.24(14) . . . . ?
C62 C12 C22 C32 -0.6(2) . . . . ?
N11 C12 C22 C32 -174.78(13) . . . . ?
C62 C12 C22 C72 177.03(14) . . . . ?
N11 C12 C22 C72 2.9(2) . . . . ?
C12 C22 C32 C42 -0.3(2) . . . . ?
C72 C22 C32 C42 -178.07(15) . . . . ?
C22 C32 C42 C52 0.4(3) . . . . ?
C32 C42 C52 C62 0.5(3) . . . . ?
C42 C52 C62 C12 -1.4(2) . . . . ?
C42 C52 C62 C102 179.65(15) . . . . ?
C22 C12 C62 C52 1.5(2) . . . . ?
N11 C12 C62 C52 175.58(13) . . . . ?
C22 C12 C62 C102 -179.65(13) . . . . ?
N11 C12 C62 C102 -5.6(2) . . . . ?
C32 C22 C72 C82 77.10(18) . . . . ?
C12 C22 C72 C82 -100.55(17) . . . . ?
C32 C22 C72 C92 -46.3(2) . . . . ?
C12 C22 C72 C92 136.09(16) . . . . ?
C52 C62 C102 C112 73.20(18) . . . . ?
C12 C62 C102 C112 -105.66(16) . . . . ?
C52 C62 C102 C122 -48.70(18) . . . . ?
C12 C62 C102 C122 132.43(15) . . . . ?
C41 N21 C13 C63 86.16(18) . . . . ?
Fe1 N21 C13 C63 -93.24(13) . . . . ?
C41 N21 C13 C23 -100.03(17) . . . . ?
Fe1 N21 C13 C23 80.57(14) . . . . ?
C63 C13 C23 C33 -3.1(2) . . . . ?
N21 C13 C23 C33 -176.83(13) . . . . ?
C63 C13 C23 C73 177.89(14) . . . . ?
N21 C13 C23 C73 4.2(2) . . . . ?
C13 C23 C33 C43 1.8(2) . . . . ?
C73 C23 C33 C43 -179.18(15) . . . . ?
C23 C33 C43 C53 0.3(2) . . . . ?
C33 C43 C53 C63 -1.2(2) . . . . ?
C43 C53 C63 C13 -0.2(2) . . . . ?
C43 C53 C63 C103 179.81(14) . . . . ?
C23 C13 C63 C53 2.3(2) . . . . ?
N21 C13 C63 C53 176.08(12) . . . . ?
C23 C13 C63 C103 -177.65(13) . . . . ?
N21 C13 C63 C103 -3.9(2) . . . . ?
C33 C23 C73 C93 52.3(2) . . . . ?
C13 C23 C73 C93 -128.64(16) . . . . ?
C33 C23 C73 C83 -69.40(19) . . . . ?
C13 C23 C73 C83 109.61(17) . . . . ?
C53 C63 C103 C123 57.95(18) . . . . ?
C13 C63 C103 C123 -122.06(15) . . . . ?
C53 C63 C103 C113 -64.24(17) . . . . ?
C13 C63 C103 C113 115.76(16) . . . . ?
O3 Fe2 N14 C24 -157.68(11) . . . . ?
N24 Fe2 N14 C24 0.95(12) . . . . ?
O3 Fe2 N14 C15 14.59(11) . . . . ?
N24 Fe2 N14 C15 173.22(9) . . . . ?
O3 Fe2 N24 C44 157.07(11) . . . . ?
N14 Fe2 N24 C44 1.06(13) . . . . ?
O3 Fe2 N24 C16 -23.74(12) . . . . ?
N14 Fe2 N24 C16 -179.75(9) . . . . ?
C15 N14 C24 C34 -173.73(13) . . . . ?
Fe2 N14 C24 C34 -2.98(19) . . . . ?
C15 N14 C24 C14 6.8(2) . . . . ?
Fe2 N14 C24 C14 177.50(10) . . . . ?
C84 C14 C24 N14 -121.33(16) . . . . ?
C74 C14 C24 N14 -0.2(2) . . . . ?
C64 C14 C24 N14 119.92(16) . . . . ?
C84 C14 C24 C34 59.12(17) . . . . ?
C74 C14 C24 C34 -179.79(14) . . . . ?
C64 C14 C24 C34 -59.63(16) . . . . ?
N14 C24 C34 C44 3.6(3) . . . . ?
C14 C24 C34 C44 -176.79(16) . . . . ?
C16 N24 C44 C34 179.98(14) . . . . ?
Fe2 N24 C44 C34 -1.0(2) . . . . ?
C16 N24 C44 C54 1.0(2) . . . . ?
Fe2 N24 C44 C54 -179.95(11) . . . . ?
C24 C34 C44 N24 -1.5(3) . . . . ?
C24 C34 C44 C54 177.62(16) . . . . ?
N24 C44 C54 C114 -122.72(16) . . . . ?
C34 C44 C54 C114 58.24(18) . . . . ?
N24 C44 C54 C94 117.80(17) . . . . ?
C34 C44 C54 C94 -61.23(16) . . . . ?
N24 C44 C54 C104 -2.1(2) . . . . ?
C34 C44 C54 C104 178.85(15) . . . . ?
C24 N14 C15 C25 86.91(18) . . . . ?
Fe2 N14 C15 C25 -85.13(13) . . . . ?
C24 N14 C15 C65 -99.93(17) . . . . ?
Fe2 N14 C15 C65 88.04(13) . . . . ?
C65 C15 C25 C35 1.4(2) . . . . ?
N14 C15 C25 C35 174.44(13) . . . . ?
C65 C15 C25 C75 -178.43(13) . . . . ?
N14 C15 C25 C75 -5.4(2) . . . . ?
C15 C25 C35 C45 -1.1(2) . . . . ?
C75 C25 C35 C45 178.73(15) . . . . ?
C25 C35 C45 C55 0.1(2) . . . . ?
C35 C45 C55 C65 0.8(2) . . . . ?
C45 C55 C65 C15 -0.5(2) . . . . ?
C45 C55 C65 C105 178.73(15) . . . . ?
C25 C15 C65 C55 -0.6(2) . . . . ?
N14 C15 C65 C55 -173.67(13) . . . . ?
C25 C15 C65 C105 -179.81(13) . . . . ?
N14 C15 C65 C105 7.2(2) . . . . ?
C35 C25 C75 C95 51.1(2) . . . . ?
C15 C25 C75 C95 -128.99(16) . . . . ?
C35 C25 C75 C85 -71.85(18) . . . . ?
C15 C25 C75 C85 108.01(16) . . . . ?
C55 C65 C105 C115 -55.65(19) . . . . ?
C15 C65 C105 C115 123.51(15) . . . . ?
C55 C65 C105 C125 67.12(18) . . . . ?
C15 C65 C105 C125 -113.72(16) . . . . ?
C44 N24 C16 C66 -96.00(17) . . . . ?
Fe2 N24 C16 C66 84.82(13) . . . . ?
C44 N24 C16 C26 88.72(18) . . . . ?
Fe2 N24 C16 C26 -90.46(13) . . . . ?
C66 C16 C26 C36 2.8(2) . . . . ?
N24 C16 C26 C36 177.97(13) . . . . ?
C66 C16 C26 C76 -176.10(14) . . . . ?
N24 C16 C26 C76 -0.9(2) . . . . ?
C16 C26 C36 C46 -1.5(2) . . . . ?
C76 C26 C36 C46 177.37(15) . . . . ?
C26 C36 C46 C56 -0.5(2) . . . . ?
C36 C46 C56 C66 1.3(2) . . . . ?
C46 C56 C66 C16 0.0(2) . . . . ?
C46 C56 C66 C106 179.36(14) . . . . ?
C26 C16 C66 C56 -2.0(2) . . . . ?
N24 C16 C66 C56 -177.16(12) . . . . ?
C26 C16 C66 C106 178.61(13) . . . . ?
N24 C16 C66 C106 3.5(2) . . . . ?
C36 C26 C76 C96 -88.9(2) . . . . ?
C16 C26 C76 C96 90.0(2) . . . . ?
C36 C26 C76 C86 34.7(2) . . . . ?
C16 C26 C76 C86 -146.45(17) . . . . ?
C56 C66 C106 C116 -54.42(18) . . . . ?
C16 C66 C106 C116 124.95(15) . . . . ?
C56 C66 C106 C126 68.84(17) . . . . ?
C16 C66 C106 C126 -111.79(15) . . . . ?
N321 Fe3 C2 O4 -77.34(10) . . . . ?
N311 Fe3 C2 O4 67.51(10) . . . . ?
O5 Fe3 C2 O4 -179.56(13) . . . . ?
N321 Fe3 C2 O6 100.2(15) . . . . ?
N311 Fe3 C2 O6 -114.9(15) . . . . ?
O4 Fe3 C2 O6 178(100) . . . . ?
O5 Fe3 C2 O6 -2.0(15) . . . . ?
N321 Fe3 C2 O5 102.22(9) . . . . ?
N311 Fe3 C2 O5 -112.92(9) . . . . ?
O4 Fe3 C2 O5 179.56(13) . . . . ?
O6 C2 O4 Fe3 -179.77(14) . . . . ?
O5 C2 O4 Fe3 -0.42(13) . . . . ?
N321 Fe3 O4 C2 120.39(9) . . . . ?
N311 Fe3 O4 C2 -129.89(8) . . . . ?
O5 Fe3 O4 C2 0.26(8) . . . . ?
O4 C2 O5 Fe3 0.42(13) . . . . ?
O6 C2 O5 Fe3 179.83(11) . . . . ?
O4 C2 O5 Fe4 -178.83(12) . . . . ?
O6 C2 O5 Fe4 0.59(12) . . . . ?
Fe3 C2 O5 Fe4 -179.24(5) . . . . ?
N321 Fe3 O5 C2 -103.03(9) . . . . ?
N311 Fe3 O5 C2 98.62(9) . . . . ?
O4 Fe3 O5 C2 -0.25(8) . . . . ?
N321 Fe3 O5 Fe4 -98.5(3) . . . . ?
N311 Fe3 O5 Fe4 103.1(3) . . . . ?
O4 Fe3 O5 Fe4 4.3(3) . . . . ?
C2 Fe3 O5 Fe4 4.5(3) . . . . ?
O6 Fe4 O5 C2 -0.39(8) . . . . ?
N314 Fe4 O5 C2 109.35(9) . . . . ?
N324 Fe4 O5 C2 -113.02(8) . . . . ?
O6 Fe4 O5 Fe3 -5.0(3) . . . . ?
N314 Fe4 O5 Fe3 104.8(3) . . . . ?
N324 Fe4 O5 Fe3 -117.6(3) . . . . ?
O4 C2 O6 Fe4 178.65(13) . . . . ?
O5 C2 O6 Fe4 -0.71(14) . . . . ?
Fe3 C2 O6 Fe4 1.2(15) . . . . ?
N314 Fe4 O6 C2 -123.47(9) . . . . ?
N324 Fe4 O6 C2 112.77(9) . . . . ?
O5 Fe4 O6 C2 0.41(8) . . . . ?
N321 Fe3 N311 C321 23.64(11) . . . . ?
O4 Fe3 N311 C321 -97.40(11) . . . . ?
O5 Fe3 N311 C321 -173.68(9) . . . . ?
C2 Fe3 N311 C321 -128.76(10) . . . . ?
N321 Fe3 N311 C312 -156.74(9) . . . . ?
O4 Fe3 N311 C312 82.21(10) . . . . ?
O5 Fe3 N311 C312 5.93(12) . . . . ?
C2 Fe3 N311 C312 50.85(12) . . . . ?
N311 Fe3 N321 C341 -23.12(11) . . . . ?
O4 Fe3 N321 C341 97.38(11) . . . . ?
O5 Fe3 N321 C341 172.02(9) . . . . ?
C2 Fe3 N321 C341 130.93(10) . . . . ?
N311 Fe3 N321 C313 161.23(9) . . . . ?
O4 Fe3 N321 C313 -78.26(10) . . . . ?
O5 Fe3 N321 C313 -3.63(12) . . . . ?
C2 Fe3 N321 C313 -44.71(11) . . . . ?
C312 N311 C321 C331 168.26(13) . . . . ?
Fe3 N311 C321 C331 -12.17(18) . . . . ?
C312 N311 C321 C311 -14.3(2) . . . . ?
Fe3 N311 C321 C311 165.25(11) . . . . ?
C381 C311 C321 N311 129.05(16) . . . . ?
C361 C311 C321 N311 8.0(2) . . . . ?
C371 C311 C321 N311 -111.91(16) . . . . ?
C381 C311 C321 C331 -53.34(18) . . . . ?
C361 C311 C321 C331 -174.36(13) . . . . ?
C371 C311 C321 C331 65.71(16) . . . . ?
N311 C321 C331 C341 -9.7(3) . . . . ?
C311 C321 C331 C341 172.58(15) . . . . ?
C313 N321 C341 C331 -173.79(13) . . . . ?
Fe3 N321 C341 C331 11.00(18) . . . . ?
C313 N321 C341 C351 7.1(2) . . . . ?
Fe3 N321 C341 C351 -168.08(11) . . . . ?
C321 C331 C341 N321 10.4(3) . . . . ?
C321 C331 C341 C351 -170.41(15) . . . . ?
N321 C341 C351 C411 118.05(16) . . . . ?
C331 C341 C351 C411 -61.10(17) . . . . ?
N321 C341 C351 C391 -2.5(2) . . . . ?
C331 C341 C351 C391 178.31(14) . . . . ?
N321 C341 C351 C401 -123.67(16) . . . . ?
C331 C341 C351 C401 57.18(16) . . . . ?
C321 N311 C312 C322 -79.20(17) . . . . ?
Fe3 N311 C312 C322 101.21(13) . . . . ?
C321 N311 C312 C362 104.20(16) . . . . ?
Fe3 N311 C312 C362 -75.39(14) . . . . ?
C362 C312 C322 C332 -2.1(2) . . . . ?
N311 C312 C322 C332 -178.69(13) . . . . ?
C362 C312 C322 C372 176.43(13) . . . . ?
N311 C312 C322 C372 -0.1(2) . . . . ?
C312 C322 C332 C342 0.4(2) . . . . ?
C372 C322 C332 C342 -178.24(15) . . . . ?
C322 C332 C342 C352 1.4(2) . . . . ?
C332 C342 C352 C362 -1.5(2) . . . . ?
C342 C352 C362 C312 -0.3(2) . . . . ?
C342 C352 C362 C402 -178.62(14) . . . . ?
C322 C312 C362 C352 2.1(2) . . . . ?
N311 C312 C362 C352 178.63(13) . . . . ?
C322 C312 C362 C402 -179.62(13) . . . . ?
N311 C312 C362 C402 -3.1(2) . . . . ?
C332 C322 C372 C392 76.28(18) . . . . ?
C312 C322 C372 C392 -102.28(18) . . . . ?
C332 C322 C372 C382 -46.9(2) . . . . ?
C312 C322 C372 C382 134.54(15) . . . . ?
C352 C362 C402 C422 -57.07(18) . . . . ?
C312 C362 C402 C422 124.67(14) . . . . ?
C352 C362 C402 C412 65.20(18) . . . . ?
C312 C362 C402 C412 -113.06(15) . . . . ?
C341 N321 C313 C363 88.20(17) . . . . ?
Fe3 N321 C313 C363 -96.29(13) . . . . ?
C341 N321 C313 C323 -95.70(17) . . . . ?
Fe3 N321 C313 C323 79.81(14) . . . . ?
C363 C313 C323 C333 -6.5(2) . . . . ?
N321 C313 C323 C333 177.41(13) . . . . ?
C363 C313 C323 C373 173.36(13) . . . . ?
N321 C313 C323 C373 -2.7(2) . . . . ?
C313 C323 C333 C343 0.7(2) . . . . ?
C373 C323 C333 C343 -179.21(15) . . . . ?
C323 C333 C343 C353 4.0(3) . . . . ?
C333 C343 C353 C363 -3.0(2) . . . . ?
C343 C353 C363 C313 -2.8(2) . . . . ?
C343 C353 C363 C403 176.83(15) . . . . ?
C323 C313 C363 C353 7.6(2) . . . . ?
N321 C313 C363 C353 -176.37(13) . . . . ?
C323 C313 C363 C403 -172.00(13) . . . . ?
N321 C313 C363 C403 4.1(2) . . . . ?
C333 C323 C373 C393 57.38(18) . . . . ?
C313 C323 C373 C393 -122.53(15) . . . . ?
C333 C323 C373 C383 -64.45(19) . . . . ?
C313 C323 C373 C383 115.65(16) . . . . ?
C353 C363 C403 C423 60.95(18) . . . . ?
C313 C363 C403 C423 -119.48(16) . . . . ?
C353 C363 C403 C413 -62.04(18) . . . . ?
C313 C363 C403 C413 117.53(16) . . . . ?
O6 Fe4 N314 C324 -140.05(11) . . . . ?
N324 Fe4 N314 C324 -4.22(12) . . . . ?
O5 Fe4 N314 C324 141.31(10) . . . . ?
O6 Fe4 N314 C315 33.76(11) . . . . ?
N324 Fe4 N314 C315 169.59(9) . . . . ?
O5 Fe4 N314 C315 -44.88(11) . . . . ?
O6 Fe4 N324 C344 138.88(11) . . . . ?
N314 Fe4 N324 C344 3.05(12) . . . . ?
O5 Fe4 N324 C344 -147.06(10) . . . . ?
O6 Fe4 N324 C316 -34.54(11) . . . . ?
N314 Fe4 N324 C316 -170.37(9) . . . . ?
O5 Fe4 N324 C316 39.52(10) . . . . ?
C315 N314 C324 C334 -173.03(13) . . . . ?
Fe4 N314 C324 C334 -0.07(19) . . . . ?
C315 N314 C324 C314 5.8(2) . . . . ?
Fe4 N314 C324 C314 178.72(10) . . . . ?
C364 C314 C324 N314 -0.5(2) . . . . ?
C384 C314 C324 N314 -121.79(16) . . . . ?
C374 C314 C324 N314 119.71(15) . . . . ?
C364 C314 C324 C334 178.42(14) . . . . ?
C384 C314 C324 C334 57.09(16) . . . . ?
C374 C314 C324 C334 -61.40(16) . . . . ?
N314 C324 C334 C344 8.5(2) . . . . ?
C314 C324 C334 C344 -170.42(15) . . . . ?
C316 N324 C344 C334 174.86(13) . . . . ?
Fe4 N324 C344 C334 2.40(19) . . . . ?
C316 N324 C344 C354 -5.7(2) . . . . ?
Fe4 N324 C344 C354 -178.16(10) . . . . ?
C324 C334 C344 N324 -9.8(2) . . . . ?
C324 C334 C344 C354 170.70(15) . . . . ?
N324 C344 C354 C404 5.2(2) . . . . ?
C334 C344 C354 C404 -175.33(13) . . . . ?
N324 C344 C354 C394 -115.29(15) . . . . ?
C334 C344 C354 C394 64.19(16) . . . . ?
N324 C344 C354 C414 126.61(15) . . . . ?
C334 C344 C354 C414 -53.91(16) . . . . ?
C324 N314 C315 C325 91.01(17) . . . . ?
Fe4 N314 C315 C325 -82.80(14) . . . . ?
C324 N314 C315 C365 -92.32(17) . . . . ?
Fe4 N314 C315 C365 93.87(13) . . . . ?
C365 C315 C325 C335 2.8(2) . . . . ?
N314 C315 C325 C335 179.37(13) . . . . ?
C365 C315 C325 C375 -177.49(13) . . . . ?
N314 C315 C325 C375 -0.9(2) . . . . ?
C315 C325 C335 C345 -0.9(2) . . . . ?
C375 C325 C335 C345 179.40(14) . . . . ?
C325 C335 C345 C355 -1.4(2) . . . . ?
C335 C345 C355 C365 1.9(2) . . . . ?
C345 C355 C365 C315 0.0(2) . . . . ?
C345 C355 C365 C405 177.96(14) . . . . ?
C325 C315 C365 C355 -2.4(2) . . . . ?
N314 C315 C365 C355 -178.98(13) . . . . ?
C325 C315 C365 C405 179.68(13) . . . . ?
N314 C315 C365 C405 3.08(19) . . . . ?
C335 C325 C375 C385 -61.48(18) . . . . ?
C315 C325 C375 C385 118.79(15) . . . . ?
C335 C325 C375 C395 60.79(19) . . . . ?
C315 C325 C375 C395 -118.94(16) . . . . ?
C355 C365 C405 C425 -27.6(2) . . . . ?
C315 C365 C405 C425 150.22(14) . . . . ?
C355 C365 C405 C415 95.64(16) . . . . ?
C315 C365 C405 C415 -86.48(16) . . . . ?
C344 N324 C316 C366 -92.49(17) . . . . ?
Fe4 N324 C316 C366 80.96(13) . . . . ?
C344 N324 C316 C326 91.07(17) . . . . ?
Fe4 N324 C316 C326 -95.48(12) . . . . ?
C366 C316 C326 C336 4.7(2) . . . . ?
N324 C316 C326 C336 -178.94(13) . . . . ?
C366 C316 C326 C376 -175.76(13) . . . . ?
N324 C316 C326 C376 0.6(2) . . . . ?
C316 C326 C336 C346 0.4(2) . . . . ?
C376 C326 C336 C346 -179.16(14) . . . . ?
C326 C336 C346 C356 -3.6(2) . . . . ?
C336 C346 C356 C366 1.8(2) . . . . ?
C346 C356 C366 C316 3.1(2) . . . . ?
C346 C356 C366 C406 -178.34(13) . . . . ?
C326 C316 C366 C356 -6.4(2) . . . . ?
N324 C316 C366 C356 177.26(12) . . . . ?
C326 C316 C366 C406 175.11(13) . . . . ?
N324 C316 C366 C406 -1.2(2) . . . . ?
C336 C326 C376 C396 46.6(2) . . . . ?
C316 C326 C376 C396 -132.92(16) . . . . ?
C336 C326 C376 C386 -77.04(18) . . . . ?
C316 C326 C376 C386 103.42(16) . . . . ?
C356 C366 C406 C416 -65.58(18) . . . . ?
C316 C366 C406 C416 112.90(16) . . . . ?
C356 C366 C406 C426 56.23(17) . . . . ?
C316 C366 C406 C426 -125.28(15) . . . . ?
