#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/68/4306870.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_4306870
loop_
_publ_author_name
'Maurício Lanznaster'
'Mary Jane Heeg'
'Gordon T. Yee'
'Bruce R. McGarvey'
'Claudio N. Verani'
_publ_contact_author_address
;    Department of Chemistry
     Wayne State University
     Detroit, Michigan 48202
;
_publ_contact_author_email       cnverani@chem.wayne.edu
_publ_contact_author_name        '    Prof. Claudio N. Verani'
_publ_section_title
;
Design of Molecular Scaffolds Based on Unusual Geometries for Magnetic
Modulation of Spin-Diverse Complexes with Selective Redox Response
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              72
_journal_page_last               78
_journal_paper_doi               10.1021/ic060944a
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C58 H72.5 Fe N4.5 O3'
_chemical_formula_weight         936.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.382(3)
_cell_angle_beta                 92.588(4)
_cell_angle_gamma                94.931(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3191(15)
_cell_length_b                   14.8139(18)
_cell_length_c                   15.9524(18)
_cell_measurement_reflns_used    920
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      3.1
_cell_volume                     2867.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      208(2)
_diffrn_measured_fraction_theta_full 0.841
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_method       'SMART CCD'
_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  0.019
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15010
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.9413
_exptl_absorpt_correction_T_min  0.9138
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0016(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         11997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1155P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.1948
_reflns_number_gt                7911
_reflns_number_total             11997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060944asi20060530_080711_2.cif
_cod_data_source_block           feml
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C58 H72.50 Fe N4.50 O3'
_cod_database_code               4306870
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.15810(3) 0.29191(3) 0.23866(3) 0.02734(14) Uani 1 1 d . . .
O1 O 0.07254(14) 0.22404(14) 0.28783(13) 0.0316(4) Uani 1 1 d . . .
C1 C 0.0966(2) 0.19514(19) 0.35646(19) 0.0289(6) Uani 1 1 d . . .
C2 C 0.0398(2) 0.2150(2) 0.4323(2) 0.0318(6) Uani 1 1 d . . .
C3 C 0.0749(3) 0.1875(2) 0.5013(2) 0.0401(7) Uani 1 1 d . . .
H3 H 0.0384 0.2024 0.5533 0.048 Uiso 1 1 calc R . .
C4 C 0.1613(3) 0.1389(2) 0.4978(2) 0.0406(7) Uani 1 1 d . A .
C5 C 0.2126(2) 0.1166(2) 0.4203(2) 0.0359(7) Uani 1 1 d . . .
H5 H 0.2700 0.0827 0.4152 0.043 Uiso 1 1 calc R . .
C6 C 0.1821(2) 0.14274(19) 0.34931(19) 0.0295(6) Uani 1 1 d . . .
C7 C -0.0560(2) 0.2684(2) 0.4402(2) 0.0383(7) Uani 1 1 d . . .
C8 C -0.0276(3) 0.3733(2) 0.4477(3) 0.0530(9) Uani 1 1 d . . .
H8A H 0.0129 0.4116 0.5051 0.064 Uiso 1 1 calc R . .
H8B H -0.0886 0.4041 0.4457 0.064 Uiso 1 1 calc R . .
H8C H 0.0111 0.3711 0.3969 0.064 Uiso 1 1 calc R . .
C9 C -0.1091(3) 0.2774(3) 0.5261(3) 0.0533(9) Uani 1 1 d . . .
H9A H -0.0643 0.3172 0.5804 0.064 Uiso 1 1 calc R . .
H9B H -0.1262 0.2120 0.5252 0.064 Uiso 1 1 calc R . .
H9C H -0.1703 0.3087 0.5271 0.064 Uiso 1 1 calc R . .
C10 C -0.1319(3) 0.2100(3) 0.3567(3) 0.0527(9) Uani 1 1 d . . .
H10A H -0.1925 0.2433 0.3626 0.063 Uiso 1 1 calc R . .
H10B H -0.1494 0.1437 0.3535 0.063 Uiso 1 1 calc R . .
H10C H -0.1019 0.2062 0.3013 0.063 Uiso 1 1 calc R . .
C11 C 0.1985(3) 0.1170(3) 0.5792(3) 0.0607(11) Uani 1 1 d . . .
C12 C 0.2821(7) 0.0638(7) 0.5657(6) 0.065(2) Uiso 0.50 1 d P A 1
H12A H 0.3290 0.0866 0.5315 0.077 Uiso 0.50 1 calc PR A 1
H12B H 0.2601 -0.0061 0.5315 0.077 Uiso 0.50 1 calc PR A 1
H12C H 0.3154 0.0740 0.6246 0.077 Uiso 0.50 1 calc PR A 1
C13 C 0.2005(10) 0.1952(8) 0.6614(8) 0.094(3) Uiso 0.50 1 d P A 1
H13A H 0.2207 0.1753 0.7102 0.112 Uiso 0.50 1 calc PR A 1
H13B H 0.1337 0.2171 0.6700 0.112 Uiso 0.50 1 calc PR A 1
H13C H 0.2486 0.2489 0.6628 0.112 Uiso 0.50 1 calc PR A 1
C14 C 0.1270(10) 0.0437(10) 0.5867(10) 0.116(4) Uiso 0.50 1 d P A 1
H14A H 0.1510 0.0263 0.6361 0.139 Uiso 0.50 1 calc PR A 1
H14B H 0.1190 -0.0148 0.5296 0.139 Uiso 0.50 1 calc PR A 1
H14C H 0.0624 0.0696 0.5996 0.139 Uiso 0.50 1 calc PR A 1
C12' C 0.2324(9) 0.0176(8) 0.5503(8) 0.088(3) Uiso 0.50 1 d P A 2
H12D H 0.1757 -0.0323 0.5197 0.105 Uiso 0.50 1 calc PR A 2
H12E H 0.2593 0.0087 0.6037 0.105 Uiso 0.50 1 calc PR A 2
H12F H 0.2847 0.0111 0.5086 0.105 Uiso 0.50 1 calc PR A 2
C13' C 0.2715(12) 0.1876(10) 0.6272(11) 0.128(5) Uiso 0.50 1 d P A 2
H13D H 0.2465 0.2516 0.6446 0.154 Uiso 0.50 1 calc PR A 2
H13E H 0.3281 0.1844 0.5903 0.154 Uiso 0.50 1 calc PR A 2
H13F H 0.2934 0.1786 0.6819 0.154 Uiso 0.50 1 calc PR A 2
C14' C 0.1317(9) 0.1241(9) 0.6456(8) 0.095(3) Uiso 0.50 1 d P A 2
H14D H 0.1595 0.0982 0.6877 0.114 Uiso 0.50 1 calc PR A 2
H14E H 0.0674 0.0861 0.6163 0.114 Uiso 0.50 1 calc PR A 2
H14F H 0.1216 0.1929 0.6791 0.114 Uiso 0.50 1 calc PR A 2
C15 C 0.2390(2) 0.11996(19) 0.26650(19) 0.0304(6) Uani 1 1 d . . .
H15A H 0.1924 0.0860 0.2113 0.037 Uiso 1 1 calc R . .
H15B H 0.2896 0.0757 0.2667 0.037 Uiso 1 1 calc R . .
N1 N 0.29069(17) 0.21322(16) 0.26476(15) 0.0274(5) Uani 1 1 d . . .
C16 C 0.3463(2) 0.2789(2) 0.35228(19) 0.0284(6) Uani 1 1 d . . .
C17 C 0.4254(2) 0.2489(2) 0.39778(19) 0.0319(6) Uani 1 1 d . . .
C18 C 0.4665(2) 0.1583(2) 0.3588(2) 0.0404(7) Uani 1 1 d . . .
H18 H 0.4389 0.1101 0.3017 0.048 Uiso 1 1 calc R . .
C19 C 0.5470(3) 0.1410(3) 0.4049(2) 0.0519(9) Uani 1 1 d . . .
H19 H 0.5757 0.0811 0.3793 0.062 Uiso 1 1 calc R . .
C20 C 0.5858(3) 0.2131(3) 0.4898(3) 0.0550(10) Uani 1 1 d . . .
H20 H 0.6415 0.2004 0.5201 0.066 Uiso 1 1 calc R . .
N2 N 0.5484(2) 0.2988(2) 0.53044(19) 0.0498(8) Uani 1 1 d . . .
C21 C 0.4689(2) 0.3171(2) 0.4856(2) 0.0387(7) Uani 1 1 d . . .
C22 C 0.4297(2) 0.4111(2) 0.5295(2) 0.0360(7) Uani 1 1 d . . .
N3 N 0.4643(2) 0.4675(2) 0.61866(17) 0.0453(7) Uani 1 1 d . . .
C23 C 0.4251(3) 0.5513(3) 0.6593(2) 0.0528(9) Uani 1 1 d . . .
H23 H 0.4499 0.5919 0.7200 0.063 Uiso 1 1 calc R . .
C24 C 0.3501(3) 0.5841(3) 0.6190(2) 0.0510(9) Uani 1 1 d . . .
H24 H 0.3223 0.6429 0.6525 0.061 Uiso 1 1 calc R . .
C25 C 0.3172(2) 0.5277(2) 0.5278(2) 0.0413(8) Uani 1 1 d . . .
H25 H 0.2680 0.5488 0.4977 0.050 Uiso 1 1 calc R . .
C26 C 0.3576(2) 0.4400(2) 0.48161(19) 0.0322(6) Uani 1 1 d . . .
C27 C 0.3238(2) 0.3733(2) 0.38783(19) 0.0298(6) Uani 1 1 d . . .
N4 N 0.25884(17) 0.40162(16) 0.33159(15) 0.0302(5) Uani 1 1 d . . .
C28 C 0.2805(2) 0.4879(2) 0.32735(19) 0.0320(6) Uani 1 1 d . . .
H28 H 0.3416 0.5256 0.3581 0.038 Uiso 1 1 calc R . .
C29 C 0.2178(2) 0.5284(2) 0.27944(19) 0.0307(6) Uani 1 1 d . . .
C30 C 0.2568(2) 0.6199(2) 0.2780(2) 0.0390(7) Uani 1 1 d . . .
H30 H 0.3229 0.6475 0.3038 0.047 Uiso 1 1 calc R . .
C31 C 0.2000(3) 0.6687(2) 0.2398(2) 0.0419(8) Uani 1 1 d . . .
C32 C 0.0997(2) 0.6264(2) 0.2059(2) 0.0369(7) Uani 1 1 d . . .
H32 H 0.0595 0.6605 0.1811 0.044 Uiso 1 1 calc R . .
C33 C 0.0560(2) 0.5384(2) 0.20655(19) 0.0308(6) Uani 1 1 d . . .
C34 C 0.1177(2) 0.48433(19) 0.24052(19) 0.0292(6) Uani 1 1 d . . .
O2 O 0.08427(14) 0.39683(13) 0.23712(14) 0.0321(5) Uani 1 1 d . . .
C35 C 0.2380(3) 0.7661(3) 0.2334(3) 0.0636(12) Uani 1 1 d . . .
C36 C 0.2316(4) 0.7565(3) 0.1375(3) 0.0870(16) Uani 1 1 d . . .
H36A H 0.2504 0.8206 0.1362 0.104 Uiso 1 1 calc R . .
H36B H 0.1628 0.7322 0.1101 0.104 Uiso 1 1 calc R . .
H36C H 0.2772 0.7103 0.1033 0.104 Uiso 1 1 calc R . .
C37 C 0.3434(4) 0.8055(4) 0.2794(4) 0.122(3) Uani 1 1 d . . .
H37A H 0.3883 0.7548 0.2546 0.147 Uiso 1 1 calc R . .
H37B H 0.3425 0.8238 0.3449 0.147 Uiso 1 1 calc R . .
H37C H 0.3673 0.8631 0.2683 0.147 Uiso 1 1 calc R . .
C38 C 0.1644(5) 0.8467(3) 0.2864(4) 0.1025(19) Uani 1 1 d . . .
H38A H 0.1872 0.9094 0.2837 0.123 Uiso 1 1 calc R . .
H38B H 0.1656 0.8550 0.3499 0.123 Uiso 1 1 calc R . .
H38C H 0.0960 0.8244 0.2575 0.123 Uiso 1 1 calc R . .
C39 C -0.0551(2) 0.4996(2) 0.1726(2) 0.0373(7) Uani 1 1 d . . .
C40 C -0.0639(3) 0.4016(2) 0.0890(2) 0.0481(9) Uani 1 1 d . . .
H40A H -0.0249 0.3559 0.1025 0.058 Uiso 1 1 calc R . .
H40B H -0.0381 0.4126 0.0376 0.058 Uiso 1 1 calc R . .
H40C H -0.1343 0.3740 0.0738 0.058 Uiso 1 1 calc R . .
C41 C -0.1111(2) 0.4874(3) 0.2500(3) 0.0507(9) Uani 1 1 d . . .
H41A H -0.1053 0.5504 0.3025 0.061 Uiso 1 1 calc R . .
H41B H -0.0814 0.4390 0.2673 0.061 Uiso 1 1 calc R . .
H41C H -0.1819 0.4649 0.2290 0.061 Uiso 1 1 calc R . .
C42 C -0.1103(3) 0.5713(3) 0.1433(3) 0.0564(10) Uani 1 1 d . . .
H42A H -0.1815 0.5467 0.1277 0.068 Uiso 1 1 calc R . .
H42B H -0.0811 0.5760 0.0904 0.068 Uiso 1 1 calc R . .
H42C H -0.1031 0.6363 0.1935 0.068 Uiso 1 1 calc R . .
C43 C 0.3536(2) 0.1953(2) 0.18544(19) 0.0309(6) Uani 1 1 d . . .
H43A H 0.4155 0.1689 0.1965 0.037 Uiso 1 1 calc R . .
H43B H 0.3735 0.2584 0.1811 0.037 Uiso 1 1 calc R . .
C44 C 0.2988(2) 0.1244(2) 0.09635(19) 0.0304(6) Uani 1 1 d . . .
C45 C 0.3345(2) 0.0330(2) 0.04785(19) 0.0302(6) Uani 1 1 d . . .
H45 H 0.3903 0.0151 0.0734 0.036 Uiso 1 1 calc R . .
C46 C 0.2885(2) -0.0312(2) -0.0373(2) 0.0305(6) Uani 1 1 d . . .
C47 C 0.2058(2) -0.0005(2) -0.07202(19) 0.0302(6) Uani 1 1 d . . .
H47 H 0.1753 -0.0424 -0.1305 0.036 Uiso 1 1 calc R . .
C48 C 0.1657(2) 0.0875(2) -0.02611(18) 0.0276(6) Uani 1 1 d . . .
C49 C 0.2127(2) 0.1508(2) 0.06228(19) 0.0282(6) Uani 1 1 d . . .
O3 O 0.17776(15) 0.23705(14) 0.11355(13) 0.0328(5) Uani 1 1 d . . .
C50 C 0.3251(2) -0.1314(2) -0.0930(2) 0.0360(7) Uani 1 1 d . . .
C51 C 0.4100(3) -0.1556(2) -0.0405(2) 0.0462(8) Uani 1 1 d . . .
H51A H 0.4678 -0.1059 -0.0263 0.055 Uiso 1 1 calc R . .
H51B H 0.4296 -0.2202 -0.0778 0.055 Uiso 1 1 calc R . .
H51C H 0.3866 -0.1563 0.0160 0.055 Uiso 1 1 calc R . .
C52 C 0.2377(3) -0.2150(2) -0.1185(3) 0.0500(9) Uani 1 1 d . . .
H52A H 0.2126 -0.2169 -0.0630 0.060 Uiso 1 1 calc R . .
H52B H 0.2618 -0.2778 -0.1543 0.060 Uiso 1 1 calc R . .
H52C H 0.1836 -0.2031 -0.1542 0.060 Uiso 1 1 calc R . .
C53 C 0.3655(3) -0.1279(3) -0.1807(2) 0.0484(8) Uani 1 1 d . . .
H53A H 0.3109 -0.1189 -0.2179 0.058 Uiso 1 1 calc R . .
H53B H 0.3925 -0.1896 -0.2152 0.058 Uiso 1 1 calc R . .
H53C H 0.4186 -0.0733 -0.1643 0.058 Uiso 1 1 calc R . .
C54 C 0.0741(2) 0.1161(2) -0.06862(19) 0.0316(6) Uani 1 1 d . . .
C55 C 0.0368(3) 0.0369(2) -0.1644(2) 0.0469(8) Uani 1 1 d . . .
H55A H -0.0207 0.0575 -0.1889 0.056 Uiso 1 1 calc R . .
H55B H 0.0168 -0.0255 -0.1599 0.056 Uiso 1 1 calc R . .
H55C H 0.0908 0.0287 -0.2047 0.056 Uiso 1 1 calc R . .
C56 C -0.0144(2) 0.1269(2) -0.0094(2) 0.0419(8) Uani 1 1 d . . .
H56A H -0.0705 0.1473 -0.0360 0.050 Uiso 1 1 calc R . .
H56B H 0.0062 0.1764 0.0519 0.050 Uiso 1 1 calc R . .
H56C H -0.0352 0.0640 -0.0063 0.050 Uiso 1 1 calc R . .
C57 C 0.1032(3) 0.2133(2) -0.0790(2) 0.0438(8) Uani 1 1 d . . .
H57A H 0.1590 0.2055 -0.1174 0.053 Uiso 1 1 calc R . .
H57B H 0.1235 0.2657 -0.0191 0.053 Uiso 1 1 calc R . .
H57C H 0.0457 0.2301 -0.1071 0.053 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
O1 Fe1 O3 120.45(9) . . ?
O1 Fe1 O2 103.91(9) . . ?
O3 Fe1 O2 97.04(8) . . ?
O1 Fe1 N4 115.18(9) . . ?
O3 Fe1 N4 121.56(10) . . ?
O2 Fe1 N4 85.65(8) . . ?
O1 Fe1 N1 89.84(8) . . ?
O3 Fe1 N1 88.76(8) . . ?
O2 Fe1 N1 159.43(8) . . ?
N4 Fe1 N1 74.57(8) . . ?
C1 O1 Fe1 127.22(17) . . ?
O1 C1 C2 122.3(2) . . ?
O1 C1 C6 117.9(3) . . ?
C2 C1 C6 119.9(3) . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 C7 121.5(3) . . ?
C1 C2 C7 121.1(3) . . ?
C2 C3 C4 124.0(3) . . ?
C5 C4 C3 116.9(3) . . ?
C5 C4 C11 122.4(3) . . ?
C3 C4 C11 120.6(3) . . ?
C4 C5 C6 122.0(3) . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 C15 121.7(3) . . ?
C1 C6 C15 118.6(2) . . ?
C8 C7 C10 110.8(3) . . ?
C8 C7 C9 106.9(3) . . ?
C10 C7 C9 107.4(3) . . ?
C8 C7 C2 109.8(3) . . ?
C10 C7 C2 109.8(3) . . ?
C9 C7 C2 112.1(3) . . ?
C13' C11 C13 48.6(7) . . ?
C13' C11 C12 78.7(8) . . ?
C13 C11 C12 116.0(7) . . ?
C13' C11 C14' 101.3(9) . . ?
C13 C11 C14' 55.0(7) . . ?
C12 C11 C14' 124.4(7) . . ?
C13' C11 C14 142.0(9) . . ?
C13 C11 C14 103.8(8) . . ?
C12 C11 C14 97.6(7) . . ?
C14' C11 C14 49.6(6) . . ?
C13' C11 C12' 111.9(8) . . ?
C13 C11 C12' 133.7(7) . . ?
C12 C11 C12' 34.7(5) . . ?
C14' C11 C12' 106.0(7) . . ?
C14 C11 C12' 65.2(7) . . ?
C13' C11 C4 107.3(7) . . ?
C13 C11 C4 113.6(6) . . ?
C12 C11 C4 115.2(5) . . ?
C14' C11 C4 117.5(6) . . ?
C14 C11 C4 108.3(6) . . ?
C12' C11 C4 112.4(5) . . ?
C6 C15 N1 110.6(2) . . ?
C16 N1 C43 112.3(2) . . ?
C16 N1 C15 113.4(2) . . ?
C43 N1 C15 113.4(2) . . ?
C16 N1 Fe1 107.92(16) . . ?
C43 N1 Fe1 105.64(15) . . ?
C15 N1 Fe1 103.35(15) . . ?
C27 C16 C17 120.1(2) . . ?
C27 C16 N1 116.2(2) . . ?
C17 C16 N1 123.6(2) . . ?
C18 C17 C21 117.2(3) . . ?
C18 C17 C16 124.4(3) . . ?
C21 C17 C16 118.4(3) . . ?
C19 C18 C17 119.5(3) . . ?
C18 C19 C20 119.2(3) . . ?
N2 C20 C19 123.7(3) . . ?
C20 N2 C21 117.8(3) . . ?
N2 C21 C17 122.6(3) . . ?
N2 C21 C22 117.5(3) . . ?
C17 C21 C22 119.8(3) . . ?
N3 C22 C26 122.6(3) . . ?
N3 C22 C21 117.3(3) . . ?
C26 C22 C21 120.1(3) . . ?
C23 N3 C22 116.9(3) . . ?
N3 C23 C24 124.8(3) . . ?
C23 C24 C25 118.0(3) . . ?
C24 C25 C26 119.3(3) . . ?
C25 C26 C22 118.3(3) . . ?
C25 C26 C27 123.3(3) . . ?
C22 C26 C27 118.3(3) . . ?
C16 C27 N4 116.8(2) . . ?
C16 C27 C26 121.5(2) . . ?
N4 C27 C26 121.5(2) . . ?
C28 N4 C27 119.1(2) . . ?
C28 N4 Fe1 122.74(18) . . ?
C27 N4 Fe1 116.41(17) . . ?
N4 C28 C29 124.7(3) . . ?
C30 C29 C28 116.4(3) . . ?
C30 C29 C34 120.8(2) . . ?
C28 C29 C34 122.6(3) . . ?
C31 C30 C29 121.2(3) . . ?
C30 C31 C32 117.1(3) . . ?
C30 C31 C35 124.1(3) . . ?
C32 C31 C35 118.9(3) . . ?
C33 C32 C31 124.8(3) . . ?
C32 C33 C34 117.8(3) . . ?
C32 C33 C39 121.7(2) . . ?
C34 C33 C39 120.4(2) . . ?
O2 C34 C33 121.5(2) . . ?
O2 C34 C29 120.5(2) . . ?
C33 C34 C29 118.0(2) . . ?
C34 O2 Fe1 129.67(18) . . ?
C36 C35 C37 111.3(4) . . ?
C36 C35 C31 111.4(3) . . ?
C37 C35 C31 112.2(3) . . ?
C36 C35 C38 106.5(4) . . ?
C37 C35 C38 107.3(4) . . ?
C31 C35 C38 107.8(4) . . ?
C40 C39 C33 110.8(3) . . ?
C40 C39 C41 110.4(3) . . ?
C33 C39 C41 109.5(3) . . ?
C40 C39 C42 106.5(3) . . ?
C33 C39 C42 112.5(2) . . ?
C41 C39 C42 107.0(3) . . ?
N1 C43 C44 112.5(2) . . ?
C49 C44 C45 120.8(3) . . ?
C49 C44 C43 119.2(2) . . ?
C45 C44 C43 120.0(2) . . ?
C46 C45 C44 121.0(3) . . ?
C45 C46 C47 117.0(3) . . ?
C45 C46 C50 122.8(3) . . ?
C47 C46 C50 120.2(3) . . ?
C48 C47 C46 124.5(3) . . ?
C47 C48 C49 117.3(2) . . ?
C47 C48 C54 121.5(2) . . ?
C49 C48 C54 121.2(2) . . ?
O3 C49 C44 118.8(2) . . ?
O3 C49 C48 121.9(2) . . ?
C44 C49 C48 119.3(3) . . ?
C49 O3 Fe1 130.08(16) . . ?
C51 C50 C46 112.5(2) . . ?
C51 C50 C53 108.3(3) . . ?
C46 C50 C53 108.4(3) . . ?
C51 C50 C52 107.5(3) . . ?
C46 C50 C52 110.4(2) . . ?
C53 C50 C52 109.8(3) . . ?
C56 C54 C57 110.0(2) . . ?
C56 C54 C48 110.6(2) . . ?
C57 C54 C48 109.9(2) . . ?
C56 C54 C55 106.9(3) . . ?
C57 C54 C55 107.5(2) . . ?
C48 C54 C55 111.9(2) . . ?
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 O1 1.8532(19) . ?
Fe1 O3 1.8732(19) . ?
Fe1 O2 1.9169(18) . ?
Fe1 N4 2.043(2) . ?
Fe1 N1 2.307(2) . ?
O1 C1 1.360(3) . ?
C1 C2 1.401(4) . ?
C1 C6 1.415(4) . ?
C2 C3 1.392(4) . ?
C2 C7 1.542(4) . ?
C3 C4 1.401(4) . ?
C4 C5 1.377(4) . ?
C4 C11 1.531(4) . ?
C5 C6 1.389(4) . ?
C6 C15 1.489(4) . ?
C7 C8 1.523(4) . ?
C7 C10 1.537(5) . ?
C7 C9 1.535(5) . ?
C11 C13' 1.322(14) . ?
C11 C13 1.359(12) . ?
C11 C12 1.394(9) . ?
C11 C14' 1.391(11) . ?
C11 C14 1.426(13) . ?
C11 C12' 1.476(11) . ?
C15 N1 1.501(3) . ?
N1 C16 1.466(3) . ?
N1 C43 1.497(4) . ?
C16 C27 1.350(4) . ?
C16 C17 1.450(4) . ?
C17 C18 1.407(4) . ?
C17 C21 1.422(4) . ?
C18 C19 1.372(4) . ?
C19 C20 1.391(5) . ?
C20 N2 1.328(4) . ?
N2 C21 1.357(4) . ?
C21 C22 1.444(4) . ?
C22 N3 1.365(4) . ?
C22 C26 1.399(4) . ?
N3 C23 1.317(4) . ?
C23 C24 1.386(5) . ?
C24 C25 1.386(4) . ?
C25 C26 1.384(4) . ?
C26 C27 1.452(4) . ?
C27 N4 1.422(3) . ?
N4 C28 1.315(3) . ?
C28 C29 1.427(4) . ?
C29 C30 1.418(4) . ?
C29 C34 1.429(4) . ?
C30 C31 1.367(4) . ?
C31 C32 1.411(4) . ?
C31 C35 1.531(4) . ?
C32 C33 1.386(4) . ?
C33 C34 1.424(4) . ?
C33 C39 1.533(4) . ?
C34 O2 1.313(3) . ?
C35 C36 1.477(6) . ?
C35 C37 1.508(6) . ?
C35 C38 1.604(7) . ?
C39 C40 1.523(4) . ?
C39 C41 1.533(5) . ?
C39 C42 1.544(4) . ?
C43 C44 1.499(4) . ?
C44 C49 1.398(4) . ?
C44 C45 1.403(4) . ?
C45 C46 1.388(4) . ?
C46 C47 1.399(4) . ?
C46 C50 1.532(4) . ?
C47 C48 1.385(4) . ?
C48 C49 1.424(4) . ?
C48 C54 1.539(4) . ?
C49 O3 1.351(3) . ?
C50 C51 1.528(4) . ?
C50 C53 1.539(5) . ?
C50 C52 1.539(4) . ?
C54 C56 1.524(4) . ?
C54 C57 1.533(4) . ?
C54 C55 1.538(4) . ?
