#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:37:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179338 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/35/4323591.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_4323591
loop_
_publ_author_name
'Jacek Wojaczyński'
'Lechosław Latos-Grażyński'
'Marilyn M. Olmstead'
'Alan L. Balch'
_publ_section_title
;
 Cyclic Metalloporphyrin Trimers: 1H NMR Identification of Trimeric
 Heterometallic (Iron(III), Gallium(III), Manganese(III))
 2-Hydroxy-5,10,15,20-tetraphenylporphyrins and X-ray Crystal Structure of
 the Iron(III) 2-Hydroxy-5,10,15,20-tetra-p-tolylporphyrin Trimer 1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4548
_journal_page_last               4554
_journal_paper_doi               10.1021/ic970214q
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C168 H159 Fe3 N12 O3'
_chemical_formula_weight         2561.62
_chemical_name_common            '[2-O-FeTTP]₃^.^3n-octane'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.83(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.729(6)
_cell_length_b                   43.671(13)
_cell_length_c                   19.564(7)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      3.2
_cell_volume                     13751(8)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXTL v. 5 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL v. 5 (Sheldrick, 1994)'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2θ-ω
_diffrn_radiation_monochromator  'nickel filter'
_diffrn_radiation_source         'Siemens rotating Cu anode (15 kW)'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_sigmaI/netI    0.2081
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11646
_diffrn_reflns_theta_max         55.71
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        <1%
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.973
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5412
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.000039(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_goodness_of_fit_obs   1.228
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1612
_refine_ls_number_reflns         10818
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.224
_refine_ls_R_factor_all          0.2052
_refine_ls_R_factor_obs          0.0890
_refine_ls_shift/esd_max         -0.214
_refine_ls_shift/esd_mean        0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1026P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2563
_refine_ls_wR_factor_obs         0.1848
_reflns_number_observed          5072
_reflns_number_total             10825
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970214q.cif
_cod_data_source_block           mn692
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1026P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1026P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        13750.7(81)
_cod_database_code               4323591
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.78121(14) 0.18337(5) 0.81898(12) 0.0443(8) Uani 1 d . .
O1 O 0.5876(6) 0.1615(2) 0.5514(5) 0.039(3) Uani 1 d . .
N1 N 0.7382(9) 0.1849(3) 0.7105(6) 0.042(3) Uani 1 d . .
N2 N 0.8952(7) 0.1963(3) 0.8074(8) 0.043(4) Uani 1 d . .
N3 N 0.8176(10) 0.2023(3) 0.9196(7) 0.051(4) Uani 1 d . .
N4 N 0.6636(7) 0.1931(2) 0.8206(7) 0.037(3) Uani 1 d . .
C1 C 0.6583(11) 0.1789(3) 0.6715(8) 0.040(4) Uani 1 d . .
C2 C 0.6593(11) 0.1697(3) 0.5981(8) 0.039(4) Uani 1 d . .
C3 C 0.7372(10) 0.1720(3) 0.5935(8) 0.040(5) Uani 1 d . .
H3 H 0.7565(10) 0.1679(3) 0.5530(8) 0.048 Uiso 1 calc R .
C4 C 0.7856(11) 0.1821(3) 0.6618(9) 0.043(4) Uani 1 d . .
C5 C 0.8700(11) 0.1896(3) 0.6758(8) 0.039(4) Uani 1 d . .
C6 C 0.9194(11) 0.1961(4) 0.7444(10) 0.048(5) Uani 1 d . .
C7 C 1.0059(11) 0.2041(3) 0.7598(9) 0.052(5) Uani 1 d . .
H7 H 1.0371(11) 0.2066(3) 0.7262(9) 0.063 Uiso 1 calc R .
C8 C 1.0346(10) 0.2076(3) 0.8316(10) 0.052(5) Uani 1 d . .
H8 H 1.0903(10) 0.2119(3) 0.8574(10) 0.063 Uiso 1 calc R .
C9 C 0.9648(11) 0.2034(3) 0.8617(10) 0.044(4) Uani 1 d . .
C10 C 0.9692(10) 0.2068(3) 0.9324(9) 0.044(5) Uani 1 d . .
C11 C 0.9006(13) 0.2070(4) 0.9569(10) 0.050(5) Uani 1 d . .
C12 C 0.9054(12) 0.2130(4) 1.0317(10) 0.069(6) Uani 1 d . .
H12 H 0.9539(12) 0.2169(4) 1.0693(10) 0.082 Uiso 1 calc R .
C13 C 0.8246(12) 0.2116(3) 1.0354(8) 0.057(5) Uani 1 d . .
H13 H 0.8075(12) 0.2144(3) 1.0775(8) 0.068 Uiso 1 calc R .
C14 C 0.7713(13) 0.2055(3) 0.9681(9) 0.048(5) Uani 1 d . .
C15 C 0.6855(13) 0.2032(4) 0.9475(8) 0.051(5) Uani 1 d . .
C16 C 0.6345(11) 0.1986(3) 0.8795(9) 0.042(4) Uani 1 d . .
C17 C 0.5462(11) 0.1997(3) 0.8617(9) 0.053(5) Uani 1 d . .
H17 H 0.5135(11) 0.2034(3) 0.8937(9) 0.064 Uiso 1 calc R .
C18 C 0.5175(10) 0.1947(4) 0.7910(8) 0.061(5) Uani 1 d . .
H18 H 0.4610(10) 0.1944(4) 0.7636(8) 0.073 Uiso 1 calc R .
C19 C 0.5889(11) 0.1900(3) 0.7654(9) 0.038(4) Uani 1 d . .
C20 C 0.5880(10) 0.1821(3) 0.6953(8) 0.037(4) Uani 1 d . .
C21 C 0.9089(11) 0.1905(4) 0.6153(9) 0.050(5) Uani 1 d . .
C22 C 0.8744(10) 0.2107(4) 0.5603(10) 0.065(6) Uani 1 d . .
H22 H 0.8287(10) 0.2231(4) 0.5629(10) 0.078 Uiso 1 calc R .
C23 C 0.9060(12) 0.2131(4) 0.5012(12) 0.074(6) Uani 1 d . .
H23 H 0.8839(12) 0.2279(4) 0.4654(12) 0.089 Uiso 1 calc R .
C24 C 0.9702(13) 0.1937(5) 0.4950(11) 0.066(6) Uani 1 d . .
C25 C 1.0042(11) 0.1737(5) 0.5497(12) 0.074(7) Uani 1 d . .
H25 H 1.0493(11) 0.1610(5) 0.5471(12) 0.089 Uiso 1 calc R .
C26 C 0.9735(10) 0.1721(4) 0.6081(10) 0.062(6) Uani 1 d . .
H26 H 0.9974(10) 0.1578(4) 0.6446(10) 0.074 Uiso 1 calc R .
C27 C 1.0048(10) 0.1945(4) 0.4301(9) 0.084(6) Uani 1 d . .
H27A H 0.9934(58) 0.2146(9) 0.4070(33) 0.126 Uiso 1 calc R .
H27B H 0.9782(48) 0.1785(16) 0.3965(27) 0.126 Uiso 1 calc R .
H27C H 1.0649(14) 0.1911(24) 0.4453(11) 0.126 Uiso 1 calc R .
C28 C 1.0511(10) 0.2123(4) 0.9876(8) 0.046(5) Uani 1 d . .
C29 C 1.0951(11) 0.1887(4) 1.0272(10) 0.076(6) Uani 1 d . .
H29 H 1.0788(11) 0.1682(4) 1.0153(10) 0.091 Uiso 1 calc R .
C30 C 1.1627(11) 0.1947(4) 1.0842(9) 0.069(6) Uani 1 d . .
H30 H 1.1904(11) 0.1781(4) 1.1123(9) 0.083 Uiso 1 calc R .
C31 C 1.1915(9) 0.2246(4) 1.1018(8) 0.047(5) Uani 1 d . .
C32 C 1.1486(10) 0.2479(4) 1.0595(9) 0.055(5) Uani 1 d . .
H32 H 1.1663(10) 0.2685(4) 1.0692(9) 0.066 Uiso 1 calc R .
C33 C 1.0790(10) 0.2415(4) 1.0023(8) 0.054(5) Uani 1 d . .
H33 H 1.0510(10) 0.2578(4) 0.9734(8) 0.064 Uiso 1 calc R .
C34 C 1.2646(9) 0.2307(4) 1.1669(7) 0.066(5) Uani 1 d . .
H34A H 1.3107(23) 0.2170(15) 1.1659(27) 0.098 Uiso 1 calc R .
H34B H 1.2474(19) 0.2270(21) 1.2102(7) 0.098 Uiso 1 calc R .
H34C H 1.2827(38) 0.2520(7) 1.1661(27) 0.098 Uiso 1 calc R .
C35 C 0.6429(11) 0.2086(5) 1.0040(10) 0.060(6) Uani 1 d . .
C36 C 0.6121(11) 0.1838(5) 1.0334(9) 0.064(6) Uani 1 d . .
H36 H 0.6244(11) 0.1637(5) 1.0211(9) 0.077 Uiso 1 calc R .
C37 C 0.5636(11) 0.1876(5) 1.0806(9) 0.071(6) Uani 1 d . .
H37 H 0.5421(11) 0.1703(5) 1.0989(9) 0.085 Uiso 1 calc R .
C38 C 0.5469(11) 0.2171(6) 1.1006(8) 0.068(6) Uani 1 d . .
C39 C 0.5796(13) 0.2421(5) 1.0739(10) 0.082(7) Uani 1 d . .
H39 H 0.5701(13) 0.2623(5) 1.0879(10) 0.099 Uiso 1 calc R .
C40 C 0.6271(11) 0.2370(5) 1.0259(9) 0.077(6) Uani 1 d . .
H40 H 0.6493(11) 0.2543(5) 1.0078(9) 0.093 Uiso 1 calc R .
C41 C 0.4885(12) 0.2208(5) 1.1494(10) 0.128(9) Uani 1 d . .
H41A H 0.5170(35) 0.2136(32) 1.1974(22) 0.192 Uiso 1 calc R .
H41B H 0.4380(42) 0.2086(26) 1.1305(43) 0.192 Uiso 1 calc R .
H41C H 0.4735(73) 0.2424(7) 1.1513(62) 0.192 Uiso 1 calc R .
C42 C 0.5006(10) 0.1793(4) 0.6478(7) 0.040(4) Uani 1 d . .
C43 C 0.4547(11) 0.1530(4) 0.6493(8) 0.047(5) Uani 1 d . .
H43 H 0.4809(11) 0.1353(4) 0.6739(8) 0.057 Uiso 1 calc R .
C44 C 0.3702(11) 0.1525(4) 0.6144(8) 0.042(4) Uani 1 d . .
H44 H 0.3393(11) 0.1346(4) 0.6174(8) 0.050 Uiso 1 calc R .
C45 C 0.3301(10) 0.1769(4) 0.5761(8) 0.042(4) Uani 1 d . .
C46 C 0.3769(11) 0.2029(4) 0.5731(7) 0.051(5) Uani 1 d . .
H46 H 0.3512(11) 0.2203(4) 0.5472(7) 0.061 Uiso 1 calc R .
C47 C 0.4608(10) 0.2035(3) 0.6079(9) 0.043(4) Uani 1 d . .
H47 H 0.4920(10) 0.2213(3) 0.6040(9) 0.052 Uiso 1 calc R .
C48 C 0.2386(9) 0.1775(3) 0.5407(8) 0.053(5) Uani 1 d . .
H48A H 0.2292(9) 0.1806(19) 0.4895(10) 0.079 Uiso 1 calc R .
H48B H 0.2129(12) 0.1942(12) 0.5604(32) 0.079 Uiso 1 calc R .
H48C H 0.2138(12) 0.1580(8) 0.5490(37) 0.079 Uiso 1 calc R .
Fe2 Fe 0.56119(14) 0.13683(5) 0.46998(11) 0.0425(7) Uani 1 d . .
O2 O 0.5898(6) 0.0415(2) 0.6493(5) 0.053(3) Uani 1 d . .
N5 N 0.5989(10) 0.0940(3) 0.5126(6) 0.045(4) Uani 1 d . .
N6 N 0.6691(7) 0.1377(3) 0.4396(6) 0.040(3) Uani 1 d . .
N7 N 0.5135(9) 0.1694(3) 0.3923(6) 0.040(3) Uani 1 d . .
N8 N 0.4414(7) 0.1239(3) 0.4590(6) 0.038(3) Uani 1 d . .
C49 C 0.5545(11) 0.0778(4) 0.5503(8) 0.038(4) Uani 1 d . .
C50 C 0.6140(13) 0.0578(4) 0.5992(8) 0.047(5) Uani 1 d . .
C51 C 0.6892(11) 0.0617(4) 0.5884(10) 0.060(5) Uani 1 d . .
H51 H 0.7390(11) 0.0515(4) 0.6126(10) 0.072 Uiso 1 calc R .
C52 C 0.6802(13) 0.0839(4) 0.5343(9) 0.050(5) Uani 1 d . .
C53 C 0.7441(11) 0.0948(4) 0.5084(8) 0.039(4) Uani 1 d . .
C54 C 0.7400(11) 0.1190(4) 0.4631(8) 0.048(5) Uani 1 d . .
C55 C 0.8058(10) 0.1309(4) 0.4390(8) 0.045(5) Uani 1 d . .
H55 H 0.8597(10) 0.1222(4) 0.4472(8) 0.054 Uiso 1 calc R .
C56 C 0.7793(10) 0.1563(4) 0.4030(8) 0.044(4) Uani 1 d . .
H56 H 0.8113(10) 0.1692(4) 0.3814(8) 0.053 Uiso 1 calc R .
C57 C 0.6944(11) 0.1611(4) 0.4020(8) 0.045(5) Uani 1 d . .
C58 C 0.6456(10) 0.1863(4) 0.3717(8) 0.038(4) Uani 1 d . .
C59 C 0.5631(12) 0.1895(4) 0.3669(7) 0.041(5) Uani 1 d . .
C60 C 0.5105(10) 0.2137(3) 0.3309(7) 0.038(4) Uani 1 d . .
H60 H 0.5291(10) 0.2309(3) 0.3096(7) 0.045 Uiso 1 calc R .
C61 C 0.4320(10) 0.2090(4) 0.3314(7) 0.038(4) Uani 1 d . .
H61 H 0.3857(10) 0.2214(4) 0.3092(7) 0.046 Uiso 1 calc R .
C62 C 0.4299(11) 0.1808(4) 0.3726(8) 0.043(4) Uani 1 d . .
C63 C 0.3618(10) 0.1661(4) 0.3840(7) 0.036(4) Uani 1 d . .
C64 C 0.3675(10) 0.1389(4) 0.4240(8) 0.037(4) Uani 1 d . .
C65 C 0.2979(10) 0.1245(4) 0.4376(8) 0.042(4) Uani 1 d . .
H65 H 0.2417(10) 0.1308(4) 0.4206(8) 0.051 Uiso 1 calc R .
C66 C 0.3258(11) 0.1002(4) 0.4786(9) 0.052(5) Uani 1 d . .
H66 H 0.2925(11) 0.0858(4) 0.4948(9) 0.062 Uiso 1 calc R .
C67 C 0.4137(12) 0.0998(4) 0.4939(9) 0.047(5) Uani 1 d . .
C68 C 0.4669(12) 0.0785(3) 0.5393(8) 0.038(4) Uani 1 d . .
C69 C 0.8248(12) 0.0793(4) 0.5350(9) 0.052(5) Uani 1 d . .
C70 C 0.8320(12) 0.0490(5) 0.5166(10) 0.080(7) Uani 1 d . .
H70 H 0.7850(12) 0.0384(5) 0.4883(10) 0.096 Uiso 1 calc R .
C71 C 0.9068(17) 0.0344(5) 0.5392(13) 0.101(8) Uani 1 d . .
H71 H 0.9100(17) 0.0139(5) 0.5238(13) 0.122 Uiso 1 calc R .
C72 C 0.9760(16) 0.0469(6) 0.5815(14) 0.088(8) Uani 1 d . .
C73 C 0.9696(13) 0.0777(6) 0.6045(10) 0.092(7) Uani 1 d . .
H73 H 1.0160(13) 0.0872(6) 0.6365(10) 0.111 Uiso 1 calc R .
C74 C 0.8944(13) 0.0938(5) 0.5798(9) 0.074(6) Uani 1 d . .
H74 H 0.8907(13) 0.1146(5) 0.5933(9) 0.089 Uiso 1 calc R .
C75 C 1.0622(12) 0.0319(5) 0.6146(11) 0.142(10) Uani 1 d . .
H75A H 1.0672(42) 0.0264(34) 0.6641(28) 0.213 Uiso 1 calc R .
H75B H 1.1062(12) 0.0465(14) 0.6128(79) 0.213 Uiso 1 calc R .
H75C H 1.0676(41) 0.0135(21) 0.5876(54) 0.213 Uiso 1 calc R .
C76 C 0.6851(9) 0.2093(4) 0.3365(10) 0.047(5) Uani 1 d . .
C77 C 0.7137(10) 0.2362(5) 0.3693(9) 0.066(5) Uani 1 d . .
H77 H 0.7083(10) 0.2395(5) 0.4159(9) 0.079 Uiso 1 calc R .
C78 C 0.7510(11) 0.2598(5) 0.3384(13) 0.083(6) Uani 1 d . .
H78 H 0.7726(11) 0.2777(5) 0.3646(13) 0.099 Uiso 1 calc R .
C79 C 0.7549(14) 0.2561(6) 0.2698(14) 0.095(8) Uani 1 d . .
C80 C 0.7283(12) 0.2294(7) 0.2366(11) 0.095(7) Uani 1 d . .
H80 H 0.7323(12) 0.2263(7) 0.1896(11) 0.114 Uiso 1 calc R .
C81 C 0.6951(12) 0.2063(4) 0.2694(10) 0.083(6) Uani 1 d . .
H81 H 0.6787(12) 0.1877(4) 0.2444(10) 0.099 Uiso 1 calc R .
C82 C 0.7930(12) 0.2809(5) 0.2330(11) 0.144(11) Uani 1 d . .
H82A H 0.8386(68) 0.2910(26) 0.2680(18) 0.216 Uiso 1 calc R .
H82B H 0.7505(29) 0.2960(20) 0.2113(75) 0.216 Uiso 1 calc R .
H82C H 0.8145(89) 0.2714(7) 0.1960(58) 0.216 Uiso 1 calc R .
C83 C 0.2802(9) 0.1802(4) 0.3509(8) 0.039(4) Uani 1 d . .
C84 C 0.2601(10) 0.2097(4) 0.3680(8) 0.044(4) Uani 1 d . .
H84 H 0.2999(10) 0.2216(4) 0.4013(8) 0.053 Uiso 1 calc R .
C85 C 0.1816(11) 0.2217(4) 0.3363(10) 0.054(5) Uani 1 d . .
H85 H 0.1675(11) 0.2412(4) 0.3512(10) 0.065 Uiso 1 calc R .
C86 C 0.1241(12) 0.2064(5) 0.2842(10) 0.061(5) Uani 1 d . .
C87 C 0.1443(10) 0.1770(4) 0.2676(8) 0.055(5) Uani 1 d . .
H87 H 0.1045(10) 0.1652(4) 0.2339(8) 0.066 Uiso 1 calc R .
C88 C 0.2215(10) 0.1646(4) 0.2995(8) 0.046(4) Uani 1 d . .
H88 H 0.2345(10) 0.1447(4) 0.2856(8) 0.055 Uiso 1 calc R .
C89 C 0.0418(9) 0.2213(4) 0.2465(8) 0.076(6) Uani 1 d . .
H89A H -0.0002(18) 0.2158(19) 0.2708(34) 0.114 Uiso 1 calc R .
H89B H 0.0240(33) 0.2142(18) 0.1972(18) 0.114 Uiso 1 calc R .
H89C H 0.0487(18) 0.2436(4) 0.2472(47) 0.114 Uiso 1 calc R .
C90 C 0.4244(9) 0.0552(4) 0.5707(9) 0.044(4) Uani 1 d . .
C91 C 0.3913(11) 0.0631(4) 0.6272(10) 0.065(5) Uani 1 d . .
H91 H 0.4020(11) 0.0828(4) 0.6481(10) 0.078 Uiso 1 calc R .
C92 C 0.3427(11) 0.0422(6) 0.6531(10) 0.079(6) Uani 1 d . .
H92 H 0.3190(11) 0.0484(6) 0.6899(10) 0.094 Uiso 1 calc R .
C93 C 0.3287(13) 0.0127(6) 0.6257(12) 0.079(7) Uani 1 d . .
C94 C 0.3643(11) 0.0048(5) 0.5713(11) 0.075(6) Uani 1 d . .
H94 H 0.3577(11) -0.0153(5) 0.5521(11) 0.091 Uiso 1 calc R .
C95 C 0.4087(10) 0.0262(4) 0.5454(9) 0.062(5) Uani 1 d . .
H95 H 0.4299(10) 0.0203(4) 0.5070(9) 0.074 Uiso 1 calc R .
C96 C 0.2726(10) -0.0090(4) 0.6538(9) 0.094(7) Uani 1 d . .
H96A H 0.2913(45) -0.0095(20) 0.7059(9) 0.141 Uiso 1 calc R .
H96B H 0.2756(55) -0.0296(7) 0.6351(48) 0.141 Uiso 1 calc R .
H96C H 0.2151(16) -0.0016(15) 0.6385(52) 0.141 Uiso 1 calc R .
Fe3 Fe 0.6441(2) 0.02911(5) 0.74269(12) 0.0497(8) Uani 1 d . .
O3 O 0.7853(6) 0.1410(2) 0.8382(5) 0.048(3) Uani 1 d . .
N9 N 0.6742(10) 0.0697(3) 0.7959(6) 0.047(4) Uani 1 d . .
N10 N 0.7620(8) 0.0266(3) 0.7422(6) 0.042(4) Uani 1 d . .
N11 N 0.6380(9) -0.0185(3) 0.7301(6) 0.043(3) Uani 1 d . .
N12 N 0.5492(7) 0.0242(4) 0.7902(6) 0.047(4) Uani 1 d . .
C97 C 0.6206(12) 0.0888(4) 0.8193(7) 0.048(5) Uani 1 d . .
C98 C 0.6538(12) 0.1186(4) 0.8378(8) 0.051(5) Uani 1 d . .
H98 H 0.6271(12) 0.1352(4) 0.8541(8) 0.062 Uiso 1 calc R .
C99 C 0.7310(12) 0.1189(4) 0.8276(7) 0.042(5) Uani 1 d . .
C100 C 0.7457(12) 0.0877(4) 0.8049(7) 0.042(4) Uani 1 d . .
C101 C 0.8195(12) 0.0774(4) 0.7922(8) 0.046(5) Uani 1 d . .
C102 C 0.8260(12) 0.0480(4) 0.7623(8) 0.052(5) Uani 1 d . .
C103 C 0.8990(10) 0.0387(4) 0.7427(9) 0.053(5) Uani 1 d . .
H103 H 0.9493(10) 0.0499(4) 0.7503(9) 0.064 Uiso 1 calc R .
C104 C 0.8830(12) 0.0114(4) 0.7121(9) 0.063(5) Uani 1 d . .
H104 H 0.9206(12) -0.0006(4) 0.6945(9) 0.076 Uiso 1 calc R .
C105 C 0.7992(12) 0.0029(4) 0.7100(9) 0.054(5) Uani 1 d . .
C106 C 0.7626(13) -0.0252(4) 0.6868(8) 0.050(5) Uani 1 d . .
C107 C 0.6886(12) -0.0354(5) 0.6964(8) 0.052(5) Uani 1 d . .
C108 C 0.6521(11) -0.0652(4) 0.6774(8) 0.049(5) Uani 1 d . .
H108 H 0.6723(11) -0.0809(4) 0.6528(8) 0.059 Uiso 1 calc R .
C109 C 0.5835(11) -0.0664(4) 0.7013(8) 0.057(5) Uani 1 d . .
H109 H 0.5470(11) -0.0834(4) 0.6973(8) 0.069 Uiso 1 calc R .
C110 C 0.5758(11) -0.0375(4) 0.7341(8) 0.043(5) Uani 1 d . .
C111 C 0.5106(10) -0.0302(4) 0.7649(8) 0.043(4) Uani 1 d . .
C112 C 0.5010(11) -0.0010(5) 0.7918(8) 0.051(5) Uani 1 d . .
C113 C 0.4353(10) 0.0070(4) 0.8213(9) 0.061(5) Uani 1 d . .
H113 H 0.3940(10) -0.0067(4) 0.8282(9) 0.073 Uiso 1 calc R .
C114 C 0.4406(11) 0.0376(5) 0.8384(8) 0.061(5) Uani 1 d . .
H114 H 0.4035(11) 0.0492(5) 0.8572(8) 0.073 Uiso 1 calc R .
C115 C 0.5162(12) 0.0487(4) 0.8213(8) 0.053(5) Uani 1 d . .
C116 C 0.5460(12) 0.0785(4) 0.8299(8) 0.047(5) Uani 1 d . .
C117 C 0.8975(12) 0.0955(4) 0.8147(10) 0.056(6) Uani 1 d . .
C118 C 0.9446(13) 0.0913(4) 0.8830(11) 0.070(6) Uani 1 d . .
H118 H 0.9229(13) 0.0788(4) 0.9135(11) 0.084 Uiso 1 calc R .
C119 C 1.0238(14) 0.1044(5) 0.9104(10) 0.086(7) Uani 1 d . .
H119 H 1.0547(14) 0.1011(5) 0.9584(10) 0.103 Uiso 1 calc R .
C120 C 1.0552(11) 0.1224(5) 0.8652(13) 0.068(6) Uani 1 d . .
C121 C 1.0069(13) 0.1270(4) 0.7974(12) 0.074(6) Uani 1 d . .
H121 H 1.0278(13) 0.1397(4) 0.7668(12) 0.089 Uiso 1 calc R .
C122 C 0.9290(13) 0.1141(4) 0.7714(9) 0.063(6) Uani 1 d . .
H122 H 0.8975(13) 0.1181(4) 0.7239(9) 0.076 Uiso 1 calc R .
C123 C 1.1404(10) 0.1375(4) 0.8906(10) 0.100(7) Uani 1 d . .
H12A H 1.1831(13) 0.1233(11) 0.8839(60) 0.150 Uiso 1 calc R .
H12B H 1.1517(33) 0.1427(25) 0.9411(19) 0.150 Uiso 1 calc R .
H12C H 1.1412(27) 0.1562(16) 0.8632(45) 0.150 Uiso 1 calc R .
C124 C 0.8106(11) -0.0458(4) 0.6509(11) 0.058(5) Uani 1 d . .
C125 C 0.8163(11) -0.0390(4) 0.5820(11) 0.069(6) Uani 1 d . .
H125 H 0.7869(11) -0.0220(4) 0.5569(11) 0.083 Uiso 1 calc R .
C126 C 0.8632(14) -0.0566(5) 0.5514(11) 0.086(7) Uani 1 d . .
H126 H 0.8693(14) -0.0512(5) 0.5060(11) 0.103 Uiso 1 calc R .
C127 C 0.9031(12) -0.0827(6) 0.5857(15) 0.085(7) Uani 1 d . .
C128 C 0.8965(12) -0.0907(5) 0.6539(13) 0.090(7) Uani 1 d . .
H128 H 0.9223(12) -0.1086(5) 0.6775(13) 0.107 Uiso 1 calc R .
C129 C 0.8499(11) -0.0710(4) 0.6854(10) 0.070(6) Uani 1 d . .
H129 H 0.8458(11) -0.0755(4) 0.7318(10) 0.084 Uiso 1 calc R .
C130 C 0.9532(14) -0.1035(5) 0.5500(13) 0.158(11) Uani 1 d . .
H13A H 1.0087(40) -0.0949(22) 0.5562(83) 0.237 Uiso 1 calc R .
H13B H 0.9248(59) -0.1052(33) 0.4993(21) 0.237 Uiso 1 calc R .
H13C H 0.9581(94) -0.1239(13) 0.5718(64) 0.237 Uiso 1 calc R .
C131 C 0.4545(10) -0.0548(4) 0.7745(10) 0.050(5) Uani 1 d . .
C132 C 0.4034(11) -0.0708(4) 0.7136(10) 0.058(5) Uani 1 d . .
H132 H 0.4069(11) -0.0659(4) 0.6672(10) 0.070 Uiso 1 calc R .
C133 C 0.3499(11) -0.0931(4) 0.7228(10) 0.062(5) Uani 1 d . .
H133 H 0.3161(11) -0.1030(4) 0.6818(10) 0.074 Uiso 1 calc R .
C134 C 0.3422(12) -0.1020(4) 0.7876(12) 0.066(5) Uani 1 d . .
C135 C 0.3936(12) -0.0869(4) 0.8472(10) 0.068(5) Uani 1 d . .
H135 H 0.3905(12) -0.0927(4) 0.8932(10) 0.081 Uiso 1 calc R .
C136 C 0.4490(10) -0.0636(4) 0.8414(9) 0.056(5) Uani 1 d . .
H136 H 0.4825(10) -0.0539(4) 0.8828(9) 0.068 Uiso 1 calc R .
C137 C 0.2801(11) -0.1253(4) 0.7965(10) 0.093(7) Uani 1 d . .
H13D H 0.2416(43) -0.1159(8) 0.8200(54) 0.139 Uiso 1 calc R .
H13E H 0.3091(12) -0.1424(13) 0.8255(50) 0.139 Uiso 1 calc R .
H13F H 0.2490(49) -0.1330(19) 0.7497(10) 0.139 Uiso 1 calc R .
C138 C 0.4966(10) 0.0998(4) 0.8610(9) 0.046(5) Uani 1 d . .
C139 C 0.4384(15) 0.1185(5) 0.8195(11) 0.113(9) Uani 1 d . .
H139 H 0.4282(15) 0.1176(5) 0.7693(11) 0.136 Uiso 1 calc R .
C140 C 0.3941(13) 0.1387(5) 0.8481(12) 0.102(8) Uani 1 d . .
H140 H 0.3548(13) 0.1516(5) 0.8169(12) 0.122 Uiso 1 calc R .
C141 C 0.4038(11) 0.1412(4) 0.9195(13) 0.069(6) Uani 1 d . .
C142 C 0.4623(12) 0.1226(5) 0.9641(10) 0.099(7) Uani 1 d . .
H142 H 0.4725(12) 0.1236(5) 1.0143(10) 0.118 Uiso 1 calc R .
C143 C 0.5070(11) 0.1017(5) 0.9308(11) 0.102(8) Uani 1 d . .
H143 H 0.5465(11) 0.0884(5) 0.9607(11) 0.122 Uiso 1 calc R .
C144 C 0.3553(10) 0.1639(4) 0.9565(9) 0.087(6) Uani 1 d . .
H14A H 0.3938(18) 0.1794(15) 0.9831(48) 0.131 Uiso 1 calc R .
H14B H 0.3313(57) 0.1525(5) 0.9892(43) 0.131 Uiso 1 calc R .
H14C H 0.3109(44) 0.1740(19) 0.9203(10) 0.131 Uiso 1 calc R .
C145 C 1.2073(21) 0.1112(7) 0.7087(16) 0.104(13) Uiso 0.50 d PD .
C146 C 1.2421(17) 0.0933(6) 0.7788(14) 0.089(12) Uiso 0.50 d PD .
C147 C 1.1852(13) 0.0679(5) 0.7859(10) 0.154(9) Uiso 1 d D .
C148 C 1.2073(14) 0.0534(4) 0.8607(10) 0.169(10) Uiso 1 d D .
C149 C 1.1466(13) 0.0267(4) 0.8608(11) 0.156(9) Uiso 1 d D .
C150 C 1.1607(14) 0.0002(4) 0.8153(12) 0.165(10) Uiso 1 d D .
C151 C 1.1012(16) -0.0263(5) 0.8165(13) 0.224(13) Uiso 1 d D .
C152 C 1.1169(16) -0.0531(5) 0.7728(12) 0.194(12) Uiso 1 d D .
C15A C 1.0984(23) -0.0483(7) 0.6957(13) 0.111(14) Uiso 0.50 d PD .
C15B C 1.1209(28) -0.0762(9) 0.6577(17) 0.159(19) Uiso 0.50 d PD .
C153 C 0.4510(22) 0.1399(13) 1.1982(26) 0.164(6) Uiso 0.55(2) d PD 1
C154 C 0.3570(22) 0.1352(9) 1.1841(23) 0.164(6) Uiso 0.55(2) d PD 1
C155 C 0.3293(20) 0.1066(9) 1.1361(24) 0.164(6) Uiso 0.55(2) d PD 1
C156 C 0.2420(21) 0.0969(8) 1.1401(22) 0.164(6) Uiso 0.55(2) d PD 1
C157 C 0.2129(24) 0.0683(9) 1.0944(28) 0.164(6) Uiso 0.55(2) d PD 1
C158 C 0.1266(19) 0.0574(7) 1.0996(23) 0.164(6) Uiso 0.55(2) d PD 1
C159 C 0.1260(22) 0.0216(7) 1.0935(28) 0.164(6) Uiso 0.55(2) d PD 1
C160 C 0.0424(24) 0.0090(8) 1.0928(25) 0.164(6) Uiso 0.55(2) d PD 1
C161 C 0.4240(29) 0.1438(17) 1.2123(30) 0.164(6) Uiso 0.45(2) d PD 2
C162 C 0.3922(25) 0.1273(11) 1.1414(25) 0.164(6) Uiso 0.45(2) d PD 2
C163 C 0.3001(22) 0.1193(8) 1.1269(29) 0.164(6) Uiso 0.45(2) d PD 2
C164 C 0.2830(27) 0.0869(9) 1.0971(27) 0.164(6) Uiso 0.45(2) d PD 2
C165 C 0.1972(27) 0.0761(9) 1.1041(40) 0.164(6) Uiso 0.45(2) d PD 2
C166 C 0.1895(23) 0.0415(8) 1.0989(29) 0.164(6) Uiso 0.45(2) d PD 2
C167 C 0.0962(23) 0.0320(9) 1.0701(33) 0.164(6) Uiso 0.45(2) d PD 2
C168 C 0.0943(29) -0.0035(9) 1.0789(31) 0.164(6) Uiso 0.45(2) d PD 2
C169 C 0.9782(20) 0.1293(9) 1.1061(21) 0.154(5) Uiso 0.554(15) d PD 1
C170 C 0.9105(19) 0.1059(8) 1.0840(22) 0.154(5) Uiso 0.554(15) d PD 1
C171 C 0.8335(21) 0.1183(7) 1.0294(22) 0.154(5) Uiso 0.554(15) d PD 1
C172 C 0.7592(18) 0.0968(7) 1.0272(21) 0.154(5) Uiso 0.554(15) d PD 1
C173 C 0.7723(24) 0.0648(7) 1.0010(26) 0.154(5) Uiso 0.554(15) d PD 1
C174 C 0.7001(28) 0.0439(8) 1.0070(29) 0.154(5) Uiso 0.554(15) d PD 1
C175 C 0.6999(24) 0.0132(7) 0.9730(22) 0.154(5) Uiso 0.554(15) d PD 1
C176 C 0.6284(36) -0.0076(10) 0.9843(32) 0.154(5) Uiso 0.554(15) d PD 1
C177 C 0.5972(31) -0.0314(9) 1.0016(27) 0.154(5) Uiso 0.446(15) d PD 2
C178 C 0.6432(45) -0.0093(11) 0.9677(34) 0.154(5) Uiso 0.446(15) d PD 2
C179 C 0.6546(28) 0.0222(8) 1.0076(27) 0.154(5) Uiso 0.446(15) d PD 2
C180 C 0.7239(34) 0.0398(10) 0.9874(34) 0.154(5) Uiso 0.446(15) d PD 2
C181 C 0.7404(28) 0.0708(9) 1.0246(31) 0.154(5) Uiso 0.446(15) d PD 2
C182 C 0.8191(24) 0.0854(9) 1.0144(27) 0.154(5) Uiso 0.446(15) d PD 2
C183 C 0.8314(26) 0.1181(8) 1.0457(34) 0.154(5) Uiso 0.446(15) d PD 2
C184 C 0.9218(28) 0.1280(10) 1.0581(29) 0.154(5) Uiso 0.446(15) d PD 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
O3 Fe1 N4 100.7(5) . . ?
O3 Fe1 N1 102.8(4) . . ?
N4 Fe1 N1 86.6(5) . . ?
O3 Fe1 N2 107.8(5) . . ?
N4 Fe1 N2 151.4(5) . . ?
N1 Fe1 N2 87.2(5) . . ?
O3 Fe1 N3 102.6(5) . . ?
N4 Fe1 N3 86.3(6) . . ?
N1 Fe1 N3 154.4(5) . . ?
N2 Fe1 N3 87.4(6) . . ?
C2 O1 Fe2 133.8(9) . . ?
C1 N1 C4 104.6(13) . . ?
C1 N1 Fe1 125.6(12) . . ?
C4 N1 Fe1 126.8(11) . . ?
C9 N2 C6 107.1(14) . . ?
C9 N2 Fe1 126.0(13) . . ?
C6 N2 Fe1 126.5(11) . . ?
C14 N3 C11 106.8(15) . . ?
C14 N3 Fe1 128.1(12) . . ?
C11 N3 Fe1 123.3(13) . . ?
C16 N4 C19 102.3(12) . . ?
C16 N4 Fe1 127.7(11) . . ?
C19 N4 Fe1 128.8(11) . . ?
N1 C1 C20 125.6(15) . . ?
N1 C1 C2 108.7(14) . . ?
C20 C1 C2 125.7(15) . . ?
C3 C2 O1 132.9(16) . . ?
C3 C2 C1 108.2(13) . . ?
O1 C2 C1 118.9(15) . . ?
C2 C3 C4 105.9(14) . . ?
N1 C4 C5 125.0(15) . . ?
N1 C4 C3 112.5(14) . . ?
C5 C4 C3 122.5(16) . . ?
C6 C5 C4 122.3(16) . . ?
C6 C5 C21 118.8(16) . . ?
C4 C5 C21 118.9(14) . . ?
N2 C6 C5 127.5(16) . . ?
N2 C6 C7 109.3(14) . . ?
C5 C6 C7 123.2(17) . . ?
C8 C7 C6 107.1(15) . . ?
C7 C8 C9 107.9(15) . . ?
C10 C9 N2 127.1(17) . . ?
C10 C9 C8 124.3(17) . . ?
N2 C9 C8 108.5(15) . . ?
C11 C10 C9 122.4(15) . . ?
C11 C10 C28 115.7(16) . . ?
C9 C10 C28 121.8(17) . . ?
C10 C11 N3 129.1(17) . . ?
C10 C11 C12 122.0(19) . . ?
N3 C11 C12 108.9(15) . . ?
C13 C12 C11 104.9(15) . . ?
C12 C13 C14 110.0(17) . . ?
N3 C14 C15 121.4(16) . . ?
N3 C14 C13 109.4(17) . . ?
C15 C14 C13 129.2(19) . . ?
C16 C15 C14 127.4(16) . . ?
C16 C15 C35 116.3(18) . . ?
C14 C15 C35 116.1(16) . . ?
N4 C16 C15 124.0(17) . . ?
N4 C16 C17 112.3(13) . . ?
C15 C16 C17 123.7(17) . . ?
C18 C17 C16 107.4(14) . . ?
C17 C18 C19 106.4(14) . . ?
C20 C19 N4 122.6(15) . . ?
C20 C19 C18 125.9(15) . . ?
N4 C19 C18 111.5(13) . . ?
C1 C20 C19 124.5(14) . . ?
C1 C20 C42 123.7(15) . . ?
C19 C20 C42 111.8(14) . . ?
C26 C21 C22 117.5(16) . . ?
C26 C21 C5 125.7(18) . . ?
C22 C21 C5 116.7(18) . . ?
C21 C22 C23 121.0(18) . . ?
C24 C23 C22 119.9(19) . . ?
C25 C24 C23 118.7(19) . . ?
C25 C24 C27 119.4(21) . . ?
C23 C24 C27 122.0(22) . . ?
C26 C25 C24 120.7(18) . . ?
C25 C26 C21 122.1(18) . . ?
C33 C28 C29 118.8(15) . . ?
C33 C28 C10 119.2(16) . . ?
C29 C28 C10 121.8(15) . . ?
C28 C29 C30 120.6(16) . . ?
C29 C30 C31 121.8(15) . . ?
C32 C31 C30 116.8(14) . . ?
C32 C31 C34 122.4(16) . . ?
C30 C31 C34 120.7(15) . . ?
C31 C32 C33 120.7(15) . . ?
C28 C33 C32 121.2(16) . . ?
C40 C35 C36 116.9(19) . . ?
C40 C35 C15 123.6(20) . . ?
C36 C35 C15 119.3(18) . . ?
C35 C36 C37 122.0(18) . . ?
C36 C37 C38 119.6(18) . . ?
C39 C38 C37 119.3(17) . . ?
C39 C38 C41 122.1(21) . . ?
C37 C38 C41 118.5(23) . . ?
C38 C39 C40 119.0(19) . . ?
C35 C40 C39 123.2(20) . . ?
C47 C42 C43 117.7(15) . . ?
C47 C42 C20 121.6(16) . . ?
C43 C42 C20 120.3(15) . . ?
C42 C43 C44 119.8(14) . . ?
C45 C44 C43 122.5(15) . . ?
C44 C45 C46 117.4(14) . . ?
C44 C45 C48 123.6(16) . . ?
C46 C45 C48 118.9(16) . . ?
C47 C46 C45 120.3(16) . . ?
C42 C47 C46 122.2(15) . . ?
O1 Fe2 N8 104.2(4) . . ?
O1 Fe2 N6 102.4(4) . . ?
N8 Fe2 N6 153.4(4) . . ?
O1 Fe2 N5 101.6(4) . . ?
N8 Fe2 N5 88.6(6) . . ?
N6 Fe2 N5 86.4(6) . . ?
O1 Fe2 N7 100.5(4) . . ?
N8 Fe2 N7 86.7(6) . . ?
N6 Fe2 N7 88.2(6) . . ?
N5 Fe2 N7 157.9(4) . . ?
C50 O2 Fe3 133.6(10) . . ?
C52 N5 C49 107.5(15) . . ?
C52 N5 Fe2 125.3(13) . . ?
C49 N5 Fe2 122.0(12) . . ?
C57 N6 C54 104.3(14) . . ?
C57 N6 Fe2 125.9(12) . . ?
C54 N6 Fe2 128.7(13) . . ?
C59 N7 C62 108.6(13) . . ?
C59 N7 Fe2 123.1(11) . . ?
C62 N7 Fe2 125.9(11) . . ?
C64 N8 C67 103.0(13) . . ?
C64 N8 Fe2 129.3(12) . . ?
C67 N8 Fe2 127.2(11) . . ?
N5 C49 C68 126.2(16) . . ?
N5 C49 C50 106.6(15) . . ?
C68 C49 C50 127.0(18) . . ?
C51 C50 O2 130.9(18) . . ?
C51 C50 C49 108.8(16) . . ?
O2 C50 C49 120.0(18) . . ?
C50 C51 C52 106.9(17) . . ?
N5 C52 C53 124.8(18) . . ?
N5 C52 C51 110.2(17) . . ?
C53 C52 C51 124.9(18) . . ?
C54 C53 C52 126.3(17) . . ?
C54 C53 C69 117.6(17) . . ?
C52 C53 C69 116.0(16) . . ?
C53 C54 N6 123.2(17) . . ?
C53 C54 C55 126.4(18) . . ?
N6 C54 C55 110.1(16) . . ?
C56 C55 C54 107.9(16) . . ?
C55 C56 C57 108.4(15) . . ?
N6 C57 C58 125.1(17) . . ?
N6 C57 C56 109.3(15) . . ?
C58 C57 C56 125.6(18) . . ?
C59 C58 C57 124.8(16) . . ?
C59 C58 C76 118.1(15) . . ?
C57 C58 C76 116.7(16) . . ?
C58 C59 N7 127.0(16) . . ?
C58 C59 C60 125.7(18) . . ?
N7 C59 C60 107.2(15) . . ?
C61 C60 C59 110.8(15) . . ?
C60 C61 C62 107.8(14) . . ?
C63 C62 N7 125.6(16) . . ?
C63 C62 C61 128.4(16) . . ?
N7 C62 C61 105.6(14) . . ?
C62 C63 C64 123.3(15) . . ?
C62 C63 C83 116.2(15) . . ?
C64 C63 C83 120.6(15) . . ?
N8 C64 C63 125.6(15) . . ?
N8 C64 C65 111.2(14) . . ?
C63 C64 C65 123.1(16) . . ?
C66 C65 C64 107.3(14) . . ?
C65 C66 C67 108.0(15) . . ?
N8 C67 C68 124.2(17) . . ?
N8 C67 C66 110.4(15) . . ?
C68 C67 C66 125.4(17) . . ?
C67 C68 C49 123.7(15) . . ?
C67 C68 C90 115.0(16) . . ?
C49 C68 C90 121.1(15) . . ?
C70 C69 C74 118.6(18) . . ?
C70 C69 C53 118.9(18) . . ?
C74 C69 C53 122.6(17) . . ?
C71 C70 C69 120.0(19) . . ?
C72 C71 C70 124.6(23) . . ?
C71 C72 C73 116.7(21) . . ?
C71 C72 C75 129.2(26) . . ?
C73 C72 C75 113.9(26) . . ?
C74 C73 C72 119.9(20) . . ?
C69 C74 C73 120.0(19) . . ?
C77 C76 C81 114.4(18) . . ?
C77 C76 C58 120.8(17) . . ?
C81 C76 C58 124.8(18) . . ?
C76 C77 C78 124.2(18) . . ?
C79 C78 C77 118.3(19) . . ?
C80 C79 C78 118.4(23) . . ?
C80 C79 C82 120.6(24) . . ?
C78 C79 C82 120.9(24) . . ?
C79 C80 C81 121.7(21) . . ?
C76 C81 C80 122.8(19) . . ?
C88 C83 C84 117.5(14) . . ?
C88 C83 C63 120.1(16) . . ?
C84 C83 C63 122.3(15) . . ?
C85 C84 C83 120.0(15) . . ?
C86 C85 C84 122.2(16) . . ?
C85 C86 C87 117.3(16) . . ?
C85 C86 C89 120.6(19) . . ?
C87 C86 C89 122.1(19) . . ?
C88 C87 C86 121.0(15) . . ?
C87 C88 C83 121.7(15) . . ?
C95 C90 C91 115.7(17) . . ?
C95 C90 C68 124.2(17) . . ?
C91 C90 C68 119.9(17) . . ?
C92 C91 C90 121.1(18) . . ?
C93 C92 C91 121.0(20) . . ?
C92 C93 C94 117.4(21) . . ?
C92 C93 C96 119.2(24) . . ?
C94 C93 C96 123.4(23) . . ?
C95 C94 C93 119.9(21) . . ?
C90 C95 C94 124.8(18) . . ?
O2 Fe3 N10 103.2(4) . . ?
O2 Fe3 N9 103.4(4) . . ?
N10 Fe3 N9 86.8(6) . . ?
O2 Fe3 N12 103.9(5) . . ?
N10 Fe3 N12 152.8(4) . . ?
N9 Fe3 N12 88.5(6) . . ?
O2 Fe3 N11 100.1(4) . . ?
N10 Fe3 N11 87.8(6) . . ?
N9 Fe3 N11 156.5(5) . . ?
N12 Fe3 N11 86.0(6) . . ?
C99 O3 Fe1 135.2(10) . . ?
C97 N9 C100 103.2(14) . . ?
C97 N9 Fe3 126.5(13) . . ?
C100 N9 Fe3 129.1(13) . . ?
C102 N10 C105 102.4(14) . . ?
C102 N10 Fe3 130.6(12) . . ?
C105 N10 Fe3 126.4(12) . . ?
C110 N11 C107 106.1(14) . . ?
C110 N11 Fe3 128.1(13) . . ?
C107 N11 Fe3 123.8(12) . . ?
C112 N12 C115 107.2(14) . . ?
C112 N12 Fe3 128.8(12) . . ?
C115 N12 Fe3 123.6(13) . . ?
N9 C97 C116 122.7(17) . . ?
N9 C97 C98 113.0(16) . . ?
C116 C97 C98 124.0(19) . . ?
C99 C98 C97 107.0(17) . . ?
O3 C99 C98 129.2(17) . . ?
O3 C99 C100 124.5(17) . . ?
C98 C99 C100 106.1(17) . . ?
C101 C100 N9 124.3(17) . . ?
C101 C100 C99 125.3(17) . . ?
N9 C100 C99 110.4(16) . . ?
C100 C101 C102 122.1(17) . . ?
C100 C101 C117 121.6(16) . . ?
C102 C101 C117 116.1(17) . . ?
N10 C102 C101 125.4(18) . . ?
N10 C102 C103 112.2(15) . . ?
C101 C102 C103 122.1(20) . . ?
C104 C103 C102 107.2(16) . . ?
C103 C104 C105 108.5(17) . . ?
C106 C105 C104 125.0(18) . . ?
C106 C105 N10 125.0(18) . . ?
C104 C105 N10 109.7(16) . . ?
C107 C106 C105 124.8(18) . . ?
C107 C106 C124 119.2(17) . . ?
C105 C106 C124 115.9(18) . . ?
C106 C107 N11 124.9(18) . . ?
C106 C107 C108 126.0(19) . . ?
N11 C107 C108 109.0(16) . . ?
C109 C108 C107 106.5(16) . . ?
C108 C109 C110 107.9(16) . . ?
N11 C110 C111 125.6(17) . . ?
N11 C110 C109 110.4(15) . . ?
C111 C110 C109 124.0(17) . . ?
C112 C111 C110 122.8(16) . . ?
C112 C111 C131 118.2(16) . . ?
C110 C111 C131 118.7(16) . . ?
N12 C112 C111 126.2(17) . . ?
N12 C112 C113 110.0(16) . . ?
C111 C112 C113 123.7(18) . . ?
C114 C113 C112 109.3(17) . . ?
C113 C114 C115 105.5(16) . . ?
C116 C115 N12 126.4(18) . . ?
C116 C115 C114 125.6(17) . . ?
N12 C115 C114 107.9(16) . . ?
C97 C116 C115 126.2(16) . . ?
C97 C116 C138 118.8(16) . . ?
C115 C116 C138 114.7(17) . . ?
C118 C117 C122 117.8(19) . . ?
C118 C117 C101 116.3(19) . . ?
C122 C117 C101 125.7(17) . . ?
C117 C118 C119 123.3(19) . . ?
C120 C119 C118 117.9(18) . . ?
C121 C120 C119 118.4(18) . . ?
C121 C120 C123 120.3(22) . . ?
C119 C120 C123 121.3(21) . . ?
C120 C121 C122 123.1(19) . . ?
C117 C122 C121 119.5(18) . . ?
C129 C124 C125 119.5(18) . . ?
C129 C124 C106 120.0(19) . . ?
C125 C124 C106 120.5(18) . . ?
C126 C125 C124 120.4(19) . . ?
C125 C126 C127 120.7(20) . . ?
C126 C127 C128 120.3(19) . . ?
C126 C127 C130 121.1(25) . . ?
C128 C127 C130 118.6(25) . . ?
C127 C128 C129 117.3(20) . . ?
C124 C129 C128 121.7(19) . . ?
C136 C131 C132 117.8(16) . . ?
C136 C131 C111 122.0(17) . . ?
C132 C131 C111 120.2(17) . . ?
C133 C132 C131 119.9(16) . . ?
C134 C133 C132 123.8(18) . . ?
C133 C134 C135 116.4(17) . . ?
C133 C134 C137 123.0(20) . . ?
C135 C134 C137 120.5(20) . . ?
C136 C135 C134 122.6(17) . . ?
C131 C136 C135 119.5(17) . . ?
C143 C138 C139 116.5(18) . . ?
C143 C138 C116 122.0(17) . . ?
C139 C138 C116 121.5(17) . . ?
C138 C139 C140 121.6(19) . . ?
C141 C140 C139 122.9(20) . . ?
C140 C141 C142 117.7(19) . . ?
C140 C141 C144 126.0(20) . . ?
C142 C141 C144 116.3(21) . . ?
C141 C142 C143 116.9(18) . . ?
C138 C143 C142 124.3(18) . . ?
C147 C146 C145 111.2(17) . . ?
C146 C147 C148 113.5(15) . . ?
C147 C148 C149 108.8(14) . . ?
C150 C149 C148 111.4(15) . . ?
C149 C150 C151 111.2(15) . . ?
C152 C151 C150 111.2(16) . . ?
C15A C152 C151 116.6(17) . . ?
C152 C15A C15B 111.9(19) . . ?
C153 C154 C155 109.8(19) . . ?
C156 C155 C154 108.8(18) . . ?
C157 C156 C155 110.5(18) . . ?
C156 C157 C158 111.4(19) . . ?
C157 C158 C159 106.7(18) . . ?
C160 C159 C158 110.8(20) . . ?
C161 C162 C163 111.1(20) . . ?
C162 C163 C164 111.0(20) . . ?
C163 C164 C165 109.2(19) . . ?
C166 C165 C164 111.0(20) . . ?
C165 C166 C167 110.4(19) . . ?
C168 C167 C166 105.9(18) . . ?
C169 C170 C171 112.6(20) . . ?
C170 C171 C172 108.7(18) . . ?
C173 C172 C171 112.2(19) . . ?
C172 C173 C174 109.2(18) . . ?
C175 C174 C173 113.8(19) . . ?
C174 C175 C176 111.4(19) . . ?
C177 C178 C179 110.6(20) . . ?
C180 C179 C178 108.0(19) . . ?
C181 C180 C179 112.0(19) . . ?
C182 C181 C180 111.1(19) . . ?
C181 C182 C183 111.2(20) . . ?
C184 C183 C182 110.1(20) . . ?
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 O3 1.886(10) . ?
Fe1 N4 2.022(12) . ?
Fe1 N1 2.048(11) . ?
Fe1 N2 2.060(13) . ?
Fe1 N3 2.068(13) . ?
O1 C2 1.344(15) . ?
O1 Fe2 1.873(9) . ?
N1 C1 1.37(2) . ?
N1 C4 1.40(2) . ?
N2 C9 1.38(2) . ?
N2 C6 1.40(2) . ?
N3 C14 1.39(2) . ?
N3 C11 1.39(2) . ?
N4 C16 1.39(2) . ?
N4 C19 1.42(2) . ?
C1 C20 1.38(2) . ?
C1 C2 1.49(2) . ?
C2 C3 1.34(2) . ?
C3 C4 1.43(2) . ?
C4 C5 1.40(2) . ?
C5 C6 1.40(2) . ?
C5 C21 1.50(2) . ?
C6 C7 1.44(2) . ?
C7 C8 1.36(2) . ?
C8 C9 1.46(2) . ?
C9 C10 1.37(2) . ?
C10 C11 1.36(2) . ?
C10 C28 1.51(2) . ?
C11 C12 1.47(2) . ?
C12 C13 1.38(2) . ?
C13 C14 1.40(2) . ?
C14 C15 1.39(2) . ?
C15 C16 1.39(2) . ?
C15 C35 1.49(2) . ?
C16 C17 1.42(2) . ?
C17 C18 1.35(2) . ?
C18 C19 1.43(2) . ?
C19 C20 1.41(2) . ?
C20 C42 1.51(2) . ?
C21 C26 1.39(2) . ?
C21 C22 1.39(2) . ?
C22 C23 1.40(2) . ?
C23 C24 1.40(2) . ?
C24 C25 1.38(2) . ?
C24 C27 1.53(2) . ?
C25 C26 1.38(2) . ?
C28 C33 1.36(2) . ?
C28 C29 1.37(2) . ?
C29 C30 1.38(2) . ?
C30 C31 1.40(2) . ?
C31 C32 1.39(2) . ?
C31 C34 1.53(2) . ?
C32 C33 1.41(2) . ?
C35 C40 1.36(2) . ?
C35 C36 1.39(2) . ?
C36 C37 1.39(2) . ?
C37 C38 1.39(2) . ?
C38 C39 1.39(2) . ?
C38 C41 1.55(2) . ?
C39 C40 1.40(2) . ?
C42 C47 1.38(2) . ?
C42 C43 1.38(2) . ?
C43 C44 1.39(2) . ?
C44 C45 1.37(2) . ?
C45 C46 1.39(2) . ?
C45 C48 1.50(2) . ?
C46 C47 1.38(2) . ?
Fe2 N8 2.036(12) . ?
Fe2 N6 2.049(12) . ?
Fe2 N5 2.073(13) . ?
Fe2 N7 2.077(12) . ?
O2 C50 1.36(2) . ?
O2 Fe3 1.884(10) . ?
N5 C52 1.38(2) . ?
N5 C49 1.38(2) . ?
N6 C57 1.39(2) . ?
N6 C54 1.41(2) . ?
N7 C59 1.39(2) . ?
N7 C62 1.43(2) . ?
N8 C64 1.40(2) . ?
N8 C67 1.40(2) . ?
C49 C68 1.42(2) . ?
C49 C50 1.47(2) . ?
C50 C51 1.34(2) . ?
C51 C52 1.41(2) . ?
C52 C53 1.39(2) . ?
C53 C54 1.37(2) . ?
C53 C69 1.47(2) . ?
C54 C55 1.41(2) . ?
C55 C56 1.33(2) . ?
C56 C57 1.43(2) . ?
C57 C58 1.40(2) . ?
C58 C59 1.37(2) . ?
C58 C76 1.47(2) . ?
C59 C60 1.43(2) . ?
C60 C61 1.33(2) . ?
C61 C62 1.47(2) . ?
C62 C63 1.38(2) . ?
C63 C64 1.41(2) . ?
C63 C83 1.48(2) . ?
C64 C65 1.41(2) . ?
C65 C66 1.33(2) . ?
C66 C67 1.42(2) . ?
C67 C68 1.42(2) . ?
C68 C90 1.47(2) . ?
C69 C70 1.38(2) . ?
C69 C74 1.40(2) . ?
C70 C71 1.37(2) . ?
C71 C72 1.34(3) . ?
C72 C73 1.43(3) . ?
C72 C75 1.55(2) . ?
C73 C74 1.41(2) . ?
C76 C77 1.36(2) . ?
C76 C81 1.37(2) . ?
C77 C78 1.42(2) . ?
C78 C79 1.37(2) . ?
C79 C80 1.35(2) . ?
C79 C82 1.53(3) . ?
C80 C81 1.39(2) . ?
C83 C88 1.38(2) . ?
C83 C84 1.40(2) . ?
C84 C85 1.39(2) . ?
C85 C86 1.37(2) . ?
C86 C87 1.39(2) . ?
C86 C89 1.52(2) . ?
C87 C88 1.38(2) . ?
C90 C95 1.36(2) . ?
C90 C91 1.41(2) . ?
C91 C92 1.40(2) . ?
C92 C93 1.39(2) . ?
C93 C94 1.40(2) . ?
C93 C96 1.54(2) . ?
C94 C95 1.37(2) . ?
Fe3 N10 1.979(13) . ?
Fe3 N9 2.050(13) . ?
Fe3 N12 2.058(12) . ?
Fe3 N11 2.094(13) . ?
O3 C99 1.30(2) . ?
N9 C97 1.39(2) . ?
N9 C100 1.40(2) . ?
N10 C102 1.40(2) . ?
N10 C105 1.44(2) . ?
N11 C110 1.35(2) . ?
N11 C107 1.41(2) . ?
N12 C112 1.37(2) . ?
N12 C115 1.42(2) . ?
C97 C116 1.40(2) . ?
C97 C98 1.42(2) . ?
C98 C99 1.36(2) . ?
C99 C100 1.48(2) . ?
C100 C101 1.40(2) . ?
C101 C102 1.43(2) . ?
C101 C117 1.49(2) . ?
C102 C103 1.43(2) . ?
C103 C104 1.33(2) . ?
C104 C105 1.44(2) . ?
C105 C106 1.39(2) . ?
C106 C107 1.38(2) . ?
C106 C124 1.50(2) . ?
C107 C108 1.44(2) . ?
C108 C109 1.35(2) . ?
C109 C110 1.44(2) . ?
C110 C111 1.42(2) . ?
C111 C112 1.41(2) . ?
C111 C131 1.47(2) . ?
C112 C113 1.42(2) . ?
C113 C114 1.38(2) . ?
C114 C115 1.48(2) . ?
C115 C116 1.39(2) . ?
C116 C138 1.48(2) . ?
C117 C118 1.37(2) . ?
C117 C122 1.38(2) . ?
C118 C119 1.41(2) . ?
C119 C120 1.39(2) . ?
C120 C121 1.37(2) . ?
C120 C123 1.53(2) . ?
C121 C122 1.38(2) . ?
C124 C129 1.37(2) . ?
C124 C125 1.41(2) . ?
C125 C126 1.35(2) . ?
C126 C127 1.40(2) . ?
C127 C128 1.41(2) . ?
C127 C130 1.53(2) . ?
C128 C129 1.41(2) . ?
C131 C136 1.39(2) . ?
C131 C132 1.44(2) . ?
C132 C133 1.37(2) . ?
C133 C134 1.36(2) . ?
C134 C135 1.41(2) . ?
C134 C137 1.50(2) . ?
C135 C136 1.40(2) . ?
C138 C143 1.33(2) . ?
C138 C139 1.36(2) . ?
C139 C140 1.37(2) . ?
C140 C141 1.37(2) . ?
C141 C142 1.38(2) . ?
C141 C144 1.58(2) . ?
C142 C143 1.44(2) . ?
C145 C146 1.55(2) . ?
C146 C147 1.49(2) . ?
C147 C148 1.55(2) . ?
C148 C149 1.55(2) . ?
C149 C150 1.52(2) . ?
C150 C151 1.53(2) . ?
C151 C152 1.51(2) . ?
C152 C15A 1.47(2) . ?
C15A C15B 1.53(2) . ?
C153 C154 1.54(2) . ?
C154 C155 1.55(2) . ?
C155 C156 1.54(2) . ?
C156 C157 1.53(2) . ?
C157 C158 1.55(2) . ?
C158 C159 1.57(2) . ?
C159 C160 1.50(2) . ?
C161 C162 1.52(2) . ?
C162 C163 1.53(2) . ?
C163 C164 1.53(2) . ?
C164 C165 1.55(2) . ?
C165 C166 1.52(2) . ?
C166 C167 1.57(2) . ?
C167 C168 1.56(2) . ?
C169 C170 1.50(2) . ?
C170 C171 1.53(2) . ?
C171 C172 1.55(2) . ?
C172 C173 1.52(2) . ?
C173 C174 1.54(2) . ?
C174 C175 1.50(2) . ?
C175 C176 1.56(2) . ?
C177 C178 1.50(2) . ?
C178 C179 1.57(2) . ?
C179 C180 1.53(2) . ?
C180 C181 1.53(2) . ?
C181 C182 1.52(2) . ?
C182 C183 1.54(2) . ?
C183 C184 1.53(2) . ?
