#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/54/4325462.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_4325462
loop_
_publ_author_name
'Lihong Li'
'Jan M. Becker'
'Laura E. N. Allan'
'Guy J. Clarkson'
'Scott S. Turner'
'Peter Scott'
_publ_section_title
;
 Structural and Electronic Modulation of Magnetic Properties in a Family
 of Chiral Iron Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5925
_journal_page_last               5935
_journal_paper_doi               10.1021/ic102291r
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C130.5 H150.75 Fe3 N14.25 O6'
_chemical_formula_weight         2182.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 116.882(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.4871(8)
_cell_length_b                   21.9537(8)
_cell_length_c                   24.8107(11)
_cell_measurement_reflns_used    19364
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.78
_cell_measurement_theta_min      2.92
_cell_volume                     12382.3(10)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1277
_diffrn_reflns_av_sigmaI/netI    0.5876
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            74329
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         32.87
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       block
_exptl_crystal_F_000             4638
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 19364 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.693
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1430
_refine_ls_number_reflns         40956
_refine_ls_number_restraints     1818
_refine_ls_restrained_S_all      0.695
_refine_ls_R_factor_all          0.3046
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0369P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1691
_reflns_number_gt                8360
_reflns_number_total             40956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102291r_si_001_3.cif
_cod_data_source_block           ll5
_cod_original_cell_volume        12382.3(8)
_cod_original_formula_sum        'C130.50 H150.75 Fe3 N14.25 O6'
_cod_database_code               4325462
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
N1 n 1.5000 0.9398(4) 0.5000 0.0271(18) Uani 1 2 d SU
C1 C 1.5495(3) 0.9715(4) 0.5260(4) 0.0279(15) Uani 1 1 d U
H1A H 1.5860 0.9504 0.5442 0.034 Uiso 1 1 calc R
C2 C 1.5497(3) 1.0339(4) 0.5272(4) 0.0302(14) Uani 1 1 d U
H2A H 1.5860 1.0549 0.5479 0.036 Uiso 1 1 calc R
N2 n 1.5000 1.0658(4) 0.5000 0.0263(15) Uani 1 2 d SU
Fe1 Fe 1.5000 1.16958(7) 0.5000 0.0249(5) Uani 1 2 d SU
O1 O 1.58427(19) 1.1697(2) 0.5619(3) 0.0232(11) Uani 1 1 d U
C3 C 1.6112(3) 1.1642(4) 0.6181(4) 0.0230(11) Uani 1 1 d U
C4 C 1.6750(3) 1.1613(3) 0.6489(4) 0.0264(14) Uani 1 1 d U
H4A H 1.6962 1.1642 0.6259 0.032 Uiso 1 1 calc R
C5 C 1.7053(3) 1.1546(3) 0.7101(4) 0.0300(13) Uani 1 1 d U
H5A H 1.7470 1.1518 0.7276 0.036 Uiso 1 1 calc R
C6 C 1.6785(3) 1.1515(4) 0.7487(4) 0.0391(14) Uani 1 1 d U
C7 C 1.6178(3) 1.1516(3) 0.7229(4) 0.0313(14) Uani 1 1 d U
H7A H 1.5978 1.1478 0.7471 0.038 Uiso 1 1 calc R
C8 C 1.5835(3) 1.1582(4) 0.6540(4) 0.0252(12) Uani 1 1 d U
C9 C 1.5215(3) 1.1584(3) 0.6345(4) 0.0265(14) Uani 1 1 d U
H9A H 1.5101 1.1528 0.6657 0.032 Uiso 1 1 calc R
N3 n 1.4811(2) 1.1647(3) 0.5839(3) 0.0241(11) Uani 1 1 d U
C10 C 1.4210(3) 1.1669(4) 0.5809(4) 0.0250(12) Uani 1 1 d U
H10A H 1.4256 1.1598 0.6227 0.030 Uiso 1 1 calc R
C11 C 1.3800(3) 1.1167(3) 0.5396(3) 0.0313(16) Uani 1 1 d U
H11A H 1.3989 1.0768 0.5526 0.047 Uiso 1 1 calc R
H11B H 1.3724 1.1242 0.4977 0.047 Uiso 1 1 calc R
H11C H 1.3427 1.1171 0.5421 0.047 Uiso 1 1 calc R
C12 C 1.3957(3) 1.2300(4) 0.5617(4) 0.0222(14) Uani 1 1 d U
C13 C 1.3388(3) 1.2452(4) 0.5210(4) 0.0242(16) Uani 1 1 d U
H13A H 1.3134 1.2138 0.4968 0.029 Uiso 1 1 calc R
C14 C 1.3174(3) 1.3034(4) 0.5140(4) 0.0263(16) Uani 1 1 d U
H14A H 1.2775 1.3116 0.4867 0.032 Uiso 1 1 calc R
C15 C 1.3555(3) 1.3514(4) 0.5482(4) 0.0305(17) Uani 1 1 d U
H15A H 1.3409 1.3920 0.5421 0.037 Uiso 1 1 calc R
C16 C 1.4129(3) 1.3407(4) 0.5898(4) 0.0335(18) Uani 1 1 d U
H16A H 1.4387 1.3728 0.6118 0.040 Uiso 1 1 calc R
C17 C 1.4316(3) 1.2778(4) 0.5980(4) 0.0323(18) Uani 1 1 d U
H17A H 1.4696 1.2681 0.6291 0.039 Uiso 1 1 calc R
C18 C 1.7105(3) 1.1470(5) 0.8188(4) 0.0507(12) Uani 1 1 d U
C19 C 1.6951(3) 1.2054(4) 0.8461(5) 0.0518(13) Uani 1 1 d U
H19A H 1.7104 1.2005 0.8899 0.078 Uiso 1 1 calc R
H19B H 1.6523 1.2105 0.8277 0.078 Uiso 1 1 calc R
H19C H 1.7129 1.2414 0.8377 0.078 Uiso 1 1 calc R
C20 C 1.6892(3) 1.0974(4) 0.8410(4) 0.0502(13) Uani 1 1 d U
H20A H 1.7069 1.0994 0.8852 0.075 Uiso 1 1 calc R
H20B H 1.6999 1.0588 0.8288 0.075 Uiso 1 1 calc R
H20C H 1.6463 1.1001 0.8241 0.075 Uiso 1 1 calc R
C21 C 1.7755(3) 1.1450(4) 0.8434(4) 0.0502(13) Uani 1 1 d U
H21A H 1.7937 1.1488 0.8875 0.075 Uiso 1 1 calc R
H21B H 1.7886 1.1788 0.8265 0.075 Uiso 1 1 calc R
H21C H 1.7872 1.1063 0.8324 0.075 Uiso 1 1 calc R
N4 n 1.5000 1.2741(4) 0.5000 0.0166(14) Uani 1 2 d SU
C22 C 1.5478(3) 1.3058(3) 0.5251(4) 0.0167(13) Uani 1 1 d U
H22A H 1.5841 1.2847 0.5457 0.020 Uiso 1 1 calc R
C23 C 1.5490(3) 1.3659(4) 0.5238(4) 0.0162(13) Uani 1 1 d U
H23A H 1.5858 1.3863 0.5404 0.019 Uiso 1 1 calc R
N5 n 1.5000 1.3983(4) 0.5000 0.0181(14) Uani 1 2 d SU
Fe2 Fe 1.5000 1.50410(7) 0.5000 0.0143(4) Uani 1 2 d SU
O2 O 1.41358(16) 1.5026(2) 0.4734(2) 0.0149(9) Uani 1 1 d U
C24 C 1.3831(2) 1.5036(3) 0.5042(3) 0.0131(10) Uani 1 1 d U
C25 C 1.3204(2) 1.5008(3) 0.4719(3) 0.0173(12) Uani 1 1 d U
H25A H 1.3019 1.4999 0.4290 0.021 Uiso 1 1 calc R
C26 C 1.2857(2) 1.4993(3) 0.5027(3) 0.0179(11) Uani 1 1 d U
H26A H 1.2441 1.4981 0.4798 0.021 Uiso 1 1 calc R
C27 C 1.3097(2) 1.4994(3) 0.5644(3) 0.0200(11) Uani 1 1 d U
C28 C 1.3694(2) 1.5052(3) 0.5951(3) 0.0142(11) Uani 1 1 d U
H28A H 1.3870 1.5078 0.6379 0.017 Uiso 1 1 calc R
C29 C 1.4057(3) 1.5075(3) 0.5669(3) 0.0150(11) Uani 1 1 d U
C30 C 1.4704(2) 1.5137(3) 0.6079(3) 0.0171(12) Uani 1 1 d U
H30A H 1.4819 1.5201 0.6497 0.021 Uiso 1 1 calc R
N6 n 1.5109(2) 1.5112(3) 0.5918(3) 0.0164(10) Uani 1 1 d U
C31 C 1.5726(2) 1.5181(3) 0.6404(3) 0.0173(12) Uani 1 1 d U
H31A H 1.5958 1.5339 0.6200 0.021 Uiso 1 1 calc R
C32 C 1.5974(2) 1.4555(3) 0.6641(3) 0.0210(14) Uani 1 1 d U
H32A H 1.5944 1.4298 0.6306 0.032 Uiso 1 1 calc R
H32B H 1.5750 1.4369 0.6832 0.032 Uiso 1 1 calc R
H32C H 1.6387 1.4592 0.6940 0.032 Uiso 1 1 calc R
C33 C 1.5788(3) 1.5654(3) 0.6877(4) 0.0186(12) Uani 1 1 d U
C34 C 1.5915(2) 1.5478(3) 0.7460(3) 0.0244(13) Uani 1 1 d U
H34A H 1.5940 1.5057 0.7557 0.029 Uiso 1 1 calc R
C35 C 1.6006(2) 1.5919(3) 0.7917(3) 0.0251(13) Uani 1 1 d U
H35A H 1.6093 1.5798 0.8316 0.030 Uiso 1 1 calc R
C36 C 1.5965(2) 1.6539(3) 0.7757(3) 0.0299(13) Uani 1 1 d U
H36A H 1.6029 1.6846 0.8050 0.036 Uiso 1 1 calc R
C37 C 1.5833(3) 1.6693(3) 0.7180(3) 0.0273(13) Uani 1 1 d U
H37A H 1.5799 1.7110 0.7070 0.033 Uiso 1 1 calc R
C38 C 1.5744(2) 1.6245(3) 0.6742(3) 0.0242(13) Uani 1 1 d U
H38A H 1.5651 1.6367 0.6341 0.029 Uiso 1 1 calc R
C39 C 1.2721(3) 1.4965(4) 0.5987(3) 0.0338(9) Uani 1 1 d U
C40 C 1.2091(2) 1.4827(3) 0.5584(3) 0.0363(11) Uani 1 1 d U
H40A H 1.2062 1.4445 0.5367 0.054 Uiso 1 1 calc R
H40B H 1.1918 1.5159 0.5292 0.054 Uiso 1 1 calc R
H40C H 1.1879 1.4786 0.5827 0.054 Uiso 1 1 calc R
C41 C 1.2776(3) 1.5610(4) 0.6299(4) 0.0365(11) Uani 1 1 d U
H41A H 1.3183 1.5755 0.6462 0.055 Uiso 1 1 calc R
H41B H 1.2666 1.5570 0.6629 0.055 Uiso 1 1 calc R
H41C H 1.2513 1.5902 0.6001 0.055 Uiso 1 1 calc R
C42 C 1.2976(3) 1.4475(3) 0.6486(4) 0.0348(11) Uani 1 1 d U
H42A H 1.3052 1.4101 0.6317 0.052 Uiso 1 1 calc R
H42B H 1.2693 1.4390 0.6643 0.052 Uiso 1 1 calc R
H42C H 1.3344 1.4623 0.6815 0.052 Uiso 1 1 calc R
N7 n 1.5000 1.6070(4) 0.5000 0.0130(14) Uani 1 2 d SU
C43 C 1.5486(3) 1.6403(3) 0.5172(3) 0.0123(12) Uani 1 1 d U
H43A H 1.5850 1.6193 0.5307 0.015 Uiso 1 1 calc R
C44 C 1.5500(3) 1.7047(3) 0.5167(3) 0.0135(12) Uani 1 1 d U
H44A H 1.5862 1.7254 0.5282 0.016 Uiso 1 1 calc R
N8 n 1.5000 1.7367(4) 0.5000 0.0126(14) Uani 1 2 d SU
Fe3 Fe 1.5000 1.83667(7) 0.5000 0.0196(4) Uani 1 2 d SU
O3 O 1.5861(2) 1.8369(3) 0.5570(3) 0.0245(11) Uani 1 1 d U
C45 C 1.6151(3) 1.8380(4) 0.6162(4) 0.0252(12) Uani 1 1 d U
C46 C 1.6774(3) 1.8403(4) 0.6417(4) 0.0273(15) Uani 1 1 d U
H46A H 1.6964 1.8414 0.6164 0.033 Uiso 1 1 calc R
C47 C 1.7101(3) 1.8411(4) 0.7039(4) 0.0296(15) Uani 1 1 d U
H47A H 1.7517 1.8422 0.7201 0.036 Uiso 1 1 calc R
C48 C 1.6854(3) 1.8402(4) 0.7448(4) 0.0324(14) Uani 1 1 d U
C49 C 1.6223(3) 1.8418(3) 0.7126(4) 0.0291(14) Uani 1 1 d U
H49A H 1.6028 1.8441 0.7374 0.035 Uiso 1 1 calc R
C50 C 1.5880(3) 1.8407(4) 0.6553(4) 0.0267(13) Uani 1 1 d U
C51 C 1.5249(3) 1.8448(3) 0.6358(4) 0.0274(14) Uani 1 1 d U
H51A H 1.5120 1.8509 0.6658 0.033 Uiso 1 1 calc R
N9 n 1.4847(2) 1.8405(3) 0.5788(3) 0.0275(12) Uani 1 1 d U
C52 C 1.4223(3) 1.8465(4) 0.5682(4) 0.0277(13) Uani 1 1 d U
H52A H 1.4006 1.8689 0.5292 0.033 Uiso 1 1 calc R
C53 C 1.4117(3) 1.8808(3) 0.6158(4) 0.0318(16) Uani 1 1 d U
H53A H 1.4219 1.9238 0.6158 0.048 Uiso 1 1 calc R
H53B H 1.4361 1.8632 0.6557 0.048 Uiso 1 1 calc R
H53C H 1.3701 1.8774 0.6066 0.048 Uiso 1 1 calc R
C54 C 1.3956(3) 1.7816(3) 0.5590(4) 0.0239(14) Uani 1 1 d U
C55 C 1.4227(3) 1.7350(3) 0.5962(4) 0.0246(15) Uani 1 1 d U
H55A H 1.4598 1.7413 0.6302 0.029 Uiso 1 1 calc R
C56 C 1.3967(3) 1.6768(4) 0.5855(4) 0.0317(17) Uani 1 1 d U
H56A H 1.4177 1.6432 0.6097 0.038 Uiso 1 1 calc R
C57 C 1.3413(3) 1.6693(4) 0.5402(4) 0.0292(16) Uani 1 1 d U
H57A H 1.3225 1.6309 0.5350 0.035 Uiso 1 1 calc R
C58 C 1.3126(3) 1.7159(4) 0.5023(4) 0.0305(17) Uani 1 1 d U
H58A H 1.2753 1.7095 0.4687 0.037 Uiso 1 1 calc R
C59 C 1.3389(3) 1.7738(4) 0.5137(4) 0.0271(16) Uani 1 1 d U
H59A H 1.3177 1.8077 0.4901 0.033 Uiso 1 1 calc R
C60 C 1.7199(3) 1.8384(4) 0.8140(4) 0.0442(12) Uani 1 1 d U
C61 C 1.7091(3) 1.8973(4) 0.8382(4) 0.0450(13) Uani 1 1 d U
H61A H 1.7252 1.8946 0.8822 0.067 Uiso 1 1 calc R
H61B H 1.6667 1.9051 0.8203 0.067 Uiso 1 1 calc R
H61C H 1.7284 1.9307 0.8277 0.067 Uiso 1 1 calc R
C62 C 1.6984(3) 1.7838(3) 0.8355(4) 0.0440(13) Uani 1 1 d U
H62A H 1.7206 1.7805 0.8795 0.066 Uiso 1 1 calc R
H62B H 1.7041 1.7468 0.8167 0.066 Uiso 1 1 calc R
H62C H 1.6565 1.7888 0.8242 0.066 Uiso 1 1 calc R
C63 C 1.7844(3) 1.8314(4) 0.8320(4) 0.0450(13) Uani 1 1 d U
H63A H 1.8066 1.8321 0.8762 0.068 Uiso 1 1 calc R
H63B H 1.7975 1.8649 0.8149 0.068 Uiso 1 1 calc R
H63C H 1.7911 1.7925 0.8167 0.068 Uiso 1 1 calc R
N10 n 1.5000 -0.0760(4) 1.0000 0.0262(18) Uani 1 2 d SU
C64 C 1.4549(3) -0.0420(4) 0.9623(4) 0.0296(14) Uani 1 1 d U
H64A H 1.4202 -0.0624 0.9348 0.036 Uiso 1 1 calc R
C65 C 1.4553(3) 0.0203(3) 0.9606(4) 0.0273(13) Uani 1 1 d U
H65A H 1.4228 0.0415 0.9306 0.033 Uiso 1 1 calc R
N11 n 1.5000 0.0504(4) 1.0000 0.0229(15) Uani 1 2 d SU
Fe4 Fe 1.5000 0.15564(7) 1.0000 0.0190(4) Uani 1 2 d SU
O4 O 1.41408(18) 0.1566(2) 0.9466(2) 0.0176(11) Uani 1 1 d U
C66 C 1.3803(3) 0.1526(3) 0.8883(4) 0.0149(11) Uani 1 1 d U
C67 C 1.3197(3) 0.1542(3) 0.8664(3) 0.0182(13) Uani 1 1 d U
H67A H 1.3034 0.1594 0.8938 0.022 Uiso 1 1 calc R
C68 C 1.2827(3) 0.1483(3) 0.8055(3) 0.0207(13) Uani 1 1 d U
H68A H 1.2415 0.1518 0.7921 0.025 Uiso 1 1 calc R
C69 C 1.3034(3) 0.1370(3) 0.7614(3) 0.0222(12) Uani 1 1 d U
C70 C 1.3620(2) 0.1382(3) 0.7824(3) 0.0186(12) Uani 1 1 d U
H70A H 1.3781 0.1349 0.7547 0.022 Uiso 1 1 calc R
C71 C 1.4024(3) 0.1447(3) 0.8481(3) 0.0173(11) Uani 1 1 d U
C72 C 1.4642(3) 0.1427(3) 0.8616(4) 0.0196(12) Uani 1 1 d U
H72A H 1.4726 0.1358 0.8285 0.024 Uiso 1 1 calc R
N12 n 1.5079(2) 0.1493(3) 0.9130(3) 0.0206(11) Uani 1 1 d U
C73 C 1.5673(2) 0.1478(3) 0.9107(4) 0.0231(13) Uani 1 1 d U
H73A H 1.5586 0.1420 0.8675 0.028 Uiso 1 1 calc R
C74 C 1.6026(3) 0.0901(3) 0.9468(4) 0.0300(19) Uani 1 1 d U
H74A H 1.5768 0.0543 0.9340 0.045 Uiso 1 1 calc R
H74B H 1.6165 0.0968 0.9902 0.045 Uiso 1 1 calc R
H74C H 1.6363 0.0833 0.9386 0.045 Uiso 1 1 calc R
C75 C 1.5984(3) 0.2070(4) 0.9309(4) 0.0248(15) Uani 1 1 d U
C76 C 1.5672(3) 0.2612(4) 0.9025(4) 0.0304(14) Uani 1 1 d U
H76A H 1.5268 0.2589 0.8744 0.036 Uiso 1 1 calc R
C77 C 1.5948(3) 0.3165(4) 0.9151(4) 0.0322(15) Uani 1 1 d U
H77A H 1.5744 0.3511 0.8922 0.039 Uiso 1 1 calc R
C78 C 1.6529(3) 0.3236(4) 0.9613(4) 0.0306(17) Uani 1 1 d U
H78A H 1.6710 0.3624 0.9728 0.037 Uiso 1 1 calc R
C79 C 1.6817(3) 0.2707(4) 0.9887(4) 0.0300(17) Uani 1 1 d U
H79A H 1.7218 0.2732 1.0178 0.036 Uiso 1 1 calc R
C80 C 1.6552(3) 0.2144(4) 0.9761(4) 0.0280(16) Uani 1 1 d U
H80A H 1.6763 0.1800 0.9988 0.034 Uiso 1 1 calc R
C81 C 1.2614(3) 0.1260(3) 0.6940(3) 0.0246(13) Uani 1 1 d U
C82 C 1.2226(3) 0.0702(3) 0.6892(3) 0.0306(15) Uani 1 1 d U
H82A H 1.2473 0.0338 0.7037 0.046 Uiso 1 1 calc R
H82B H 1.1937 0.0643 0.6469 0.046 Uiso 1 1 calc R
H82C H 1.2020 0.0771 0.7138 0.046 Uiso 1 1 calc R
C83 C 1.2192(3) 0.1843(3) 0.6690(4) 0.0364(17) Uani 1 1 d U
H83A H 1.1914 0.1779 0.6265 0.055 Uiso 1 1 calc R
H83B H 1.2430 0.2206 0.6727 0.055 Uiso 1 1 calc R
H83C H 1.1974 0.1901 0.6926 0.055 Uiso 1 1 calc R
C84 C 1.2913(3) 0.1180(4) 0.6554(4) 0.0351(18) Uani 1 1 d U
H84A H 1.3174 0.0825 0.6692 0.053 Uiso 1 1 calc R
H84B H 1.3145 0.1545 0.6579 0.053 Uiso 1 1 calc R
H84C H 1.2619 0.1117 0.6134 0.053 Uiso 1 1 calc R
N13 n 1.5000 0.2596(4) 1.0000 0.0211(18) Uani 1 2 d SU
C85 C 1.4503(3) 0.2934(3) 0.9729(4) 0.0193(14) Uani 1 1 d U
H85A H 1.4138 0.2728 0.9521 0.023 Uiso 1 1 calc R
C86 C 1.4499(3) 0.3549(3) 0.9741(4) 0.0155(13) Uani 1 1 d U
H86A H 1.4135 0.3760 0.9561 0.019 Uiso 1 1 calc R
N14 n 1.5000 0.3865(4) 1.0000 0.0187(14) Uani 1 2 d SU
Fe5 Fe 1.5000 0.49132(7) 1.0000 0.0143(4) Uani 1 2 d SU
O5 O 1.58742(16) 0.4921(2) 1.0311(2) 0.0152(10) Uani 1 1 d U
C87 C 1.6214(2) 0.4886(3) 1.0050(3) 0.0162(10) Uani 1 1 d U
C88 C 1.6829(2) 0.4928(3) 1.0388(3) 0.0171(12) Uani 1 1 d U
H88A H 1.6992 0.5006 1.0810 0.021 Uiso 1 1 calc R
C89 C 1.7195(3) 0.4861(3) 1.0134(3) 0.0205(12) Uani 1 1 d U
H89A H 1.7606 0.4889 1.0389 0.025 Uiso 1 1 calc R
C90 C 1.7000(2) 0.4749(3) 0.9492(3) 0.0203(11) Uani 1 1 d U
C91 C 1.6397(2) 0.4743(3) 0.9160(3) 0.0201(12) Uani 1 1 d U
H91A H 1.6241 0.4681 0.8736 0.024 Uiso 1 1 calc R
C92 C 1.5984(3) 0.4824(3) 0.9405(3) 0.0168(11) Uani 1 1 d U
C93 C 1.5367(3) 0.4831(3) 0.8973(3) 0.0182(12) Uani 1 1 d U
H93A H 1.5279 0.4781 0.8560 0.022 Uiso 1 1 calc R
N15 n 1.4921(2) 0.4898(3) 0.9088(3) 0.0214(11) Uani 1 1 d U
C94 C 1.4345(2) 0.4935(3) 0.8551(3) 0.0203(12) Uani 1 1 d U
H94A H 1.4051 0.5006 0.8708 0.024 Uiso 1 1 calc R
C95 C 1.4183(3) 0.4331(3) 0.8226(4) 0.031(2) Uani 1 1 d U
H95A H 1.4219 0.4008 0.8514 0.046 Uiso 1 1 calc R
H95B H 1.4447 0.4245 0.8047 0.046 Uiso 1 1 calc R
H95C H 1.3776 0.4347 0.7907 0.046 Uiso 1 1 calc R
C96 C 1.4295(2) 0.5472(3) 0.8157(3) 0.0207(12) Uani 1 1 d U
C97 C 1.4059(2) 0.6016(3) 0.8260(3) 0.0244(13) Uani 1 1 d U
H97A H 1.3917 0.6025 0.8554 0.029 Uiso 1 1 calc R
C98 C 1.4035(2) 0.6536(3) 0.7936(3) 0.0282(13) Uani 1 1 d U
H98A H 1.3866 0.6894 0.8005 0.034 Uiso 1 1 calc R
C99 C 1.4251(2) 0.6552(3) 0.7508(3) 0.0241(12) Uani 1 1 d U
H99A H 1.4240 0.6916 0.7295 0.029 Uiso 1 1 calc R
C100 C 1.4486(2) 0.6007(3) 0.7405(3) 0.0244(13) Uani 1 1 d U
H10B H 1.4632 0.5999 0.7115 0.029 Uiso 1 1 calc R
C101 C 1.4504(2) 0.5471(3) 0.7734(3) 0.0235(12) Uani 1 1 d U
H10C H 1.4663 0.5107 0.7661 0.028 Uiso 1 1 calc R
C102 C 1.7406(3) 0.4674(3) 0.9223(3) 0.0274(13) Uani 1 1 d U
C103 C 1.7137(3) 0.4384(4) 0.8630(4) 0.0355(18) Uani 1 1 d U
H10D H 1.6793 0.4621 0.8356 0.053 Uiso 1 1 calc R
H10E H 1.7013 0.3970 0.8668 0.053 Uiso 1 1 calc R
H10F H 1.7423 0.4366 0.8468 0.053 Uiso 1 1 calc R
C104 C 1.7951(3) 0.4318(3) 0.9650(3) 0.0346(18) Uani 1 1 d U
H10G H 1.7832 0.3926 0.9749 0.052 Uiso 1 1 calc R
H10H H 1.8168 0.4553 1.0022 0.052 Uiso 1 1 calc R
H10I H 1.8204 0.4247 0.9454 0.052 Uiso 1 1 calc R
C105 C 1.7621(3) 0.5305(3) 0.9127(4) 0.0372(16) Uani 1 1 d U
H10J H 1.7281 0.5559 0.8878 0.056 Uiso 1 1 calc R
H10K H 1.7869 0.5253 0.8922 0.056 Uiso 1 1 calc R
H10L H 1.7849 0.5501 0.9519 0.056 Uiso 1 1 calc R
N16 n 1.5000 0.5932(4) 1.0000 0.0152(14) Uani 1 2 d SU
C106 C 1.4496(3) 0.6247(4) 0.9757(3) 0.0161(13) Uani 1 1 d U
H10M H 1.4133 0.6031 0.9578 0.019 Uiso 1 1 calc R
C107 C 1.4487(3) 0.6905(3) 0.9761(4) 0.0171(13) Uani 1 1 d U
H10N H 1.4120 0.7112 0.9595 0.021 Uiso 1 1 calc R
N17 n 1.5000 0.7239(4) 1.0000 0.0170(15) Uani 1 2 d SU
Fe6 Fe 1.5000 0.82259(6) 1.0000 0.0174(4) Uani 1 2 d SU
O6 O 1.4141(2) 0.8223(2) 0.9448(3) 0.0222(12) Uani 1 1 d U
C108 C 1.3842(3) 0.8232(4) 0.8850(4) 0.0217(12) Uani 1 1 d U
C109 C 1.3224(3) 0.8181(3) 0.8571(4) 0.0276(15) Uani 1 1 d U
H10O H 1.3026 0.8122 0.8812 0.033 Uiso 1 1 calc R
C110 C 1.2887(3) 0.8217(3) 0.7921(4) 0.0292(14) Uani 1 1 d U
H11D H 1.2470 0.8193 0.7749 0.035 Uiso 1 1 calc R
C111 C 1.3134(3) 0.8283(4) 0.7552(4) 0.0291(13) Uani 1 1 d U
C112 C 1.3749(3) 0.8319(3) 0.7808(4) 0.0248(13) Uani 1 1 d U
H11E H 1.3931 0.8365 0.7550 0.030 Uiso 1 1 calc R
C113 C 1.4098(3) 0.8288(4) 0.8431(4) 0.0238(12) Uani 1 1 d U
C114 C 1.4727(3) 0.8311(3) 0.8658(4) 0.0231(13) Uani 1 1 d U
H11F H 1.4861 0.8359 0.8360 0.028 Uiso 1 1 calc R
N18 n 1.5149(2) 0.8273(3) 0.9226(3) 0.0209(11) Uani 1 1 d U
C115 C 1.5760(3) 0.8270(3) 0.9324(4) 0.0200(12) Uani 1 1 d U
H11G H 1.6006 0.8451 0.9731 0.024 Uiso 1 1 calc R
C116 C 1.5891(3) 0.8626(3) 0.8866(4) 0.0341(18) Uani 1 1 d U
H11H H 1.5760 0.9048 0.8847 0.051 Uiso 1 1 calc R
H11I H 1.5683 0.8437 0.8466 0.051 Uiso 1 1 calc R
H11J H 1.6315 0.8619 0.8993 0.051 Uiso 1 1 calc R
C117 C 1.5962(3) 0.7611(3) 0.9341(4) 0.0186(14) Uani 1 1 d U
C118 C 1.5604(3) 0.7133(3) 0.9012(4) 0.0215(15) Uani 1 1 d U
H11K H 1.5205 0.7212 0.8737 0.026 Uiso 1 1 calc R
C119 C 1.5814(3) 0.6552(4) 0.9075(4) 0.0206(14) Uani 1 1 d U
H11L H 1.5554 0.6237 0.8842 0.025 Uiso 1 1 calc R
C120 C 1.6388(3) 0.6405(4) 0.9463(4) 0.0245(14) Uani 1 1 d U
H12A H 1.6530 0.6000 0.9494 0.029 Uiso 1 1 calc R
C121 C 1.6744(3) 0.6866(4) 0.9801(4) 0.0260(16) Uani 1 1 d U
H12B H 1.7139 0.6774 1.0081 0.031 Uiso 1 1 calc R
C122 C 1.6547(3) 0.7479(4) 0.9751(4) 0.0230(16) Uani 1 1 d U
H12C H 1.6804 0.7791 0.9990 0.028 Uiso 1 1 calc R
C123 C 1.2780(3) 0.8310(3) 0.6880(4) 0.0339(15) Uani 1 1 d U
C124 C 1.2125(3) 0.8238(3) 0.6653(4) 0.0344(16) Uani 1 1 d U
H12D H 1.1983 0.8544 0.6843 0.052 Uiso 1 1 calc R
H12E H 1.2041 0.7830 0.6754 0.052 Uiso 1 1 calc R
H12F H 1.1925 0.8293 0.6213 0.052 Uiso 1 1 calc R
C125 C 1.2889(3) 0.8925(4) 0.6626(4) 0.0390(17) Uani 1 1 d U
H12G H 1.2781 0.9266 0.6811 0.059 Uiso 1 1 calc R
H12H H 1.2648 0.8936 0.6187 0.059 Uiso 1 1 calc R
H12I H 1.3305 0.8957 0.6722 0.059 Uiso 1 1 calc R
C126 C 1.2965(3) 0.7764(4) 0.6569(4) 0.0374(17) Uani 1 1 d U
H12J H 1.3380 0.7807 0.6663 0.056 Uiso 1 1 calc R
H12K H 1.2722 0.7779 0.6130 0.056 Uiso 1 1 calc R
H12L H 1.2906 0.7373 0.6724 0.056 Uiso 1 1 calc R
N300 n 1.4698(3) 0.2195(3) 0.7426(3) 0.0232(16) Uani 0.75 1 d PU
C301 C 1.4318(3) 0.2476(4) 0.7306(4) 0.0214(18) Uani 0.75 1 d PU
C302 C 1.37878(18) 0.2862(2) 0.7144(2) 0.034(2) Uani 0.75 1 d PU
H30B H 1.3842 0.3253 0.6985 0.051 Uiso 0.75 1 calc PR
H30C H 1.3731 0.2932 0.7504 0.051 Uiso 0.75 1 calc PR
H30D H 1.3442 0.2655 0.6835 0.051 Uiso 0.75 1 calc PR
N400 n 1.51266(18) 0.3967(2) 0.7505(2) 0.0305(18) Uani 0.75 1 d PRU
C401 C 1.54592(18) 0.3617(2) 0.7560(2) 0.0263(19) Uani 0.75 1 d PRU
C402 C 1.58580(18) 0.3106(2) 0.7593(2) 0.040(2) Uani 0.75 1 d PRU
H40D H 1.6062 0.3207 0.7351 0.060 Uiso 0.75 1 calc PR
H40E H 1.5626 0.2734 0.7434 0.060 Uiso 0.75 1 calc PR
H40F H 1.6148 0.3042 0.8014 0.060 Uiso 0.75 1 calc PR
N500 n 1.5185(3) 1.0050(4) 0.6485(4) 0.056(2) Uani 0.75 1 d PU
C501 C 1.5683(4) 1.0021(6) 0.6684(5) 0.058(2) Uani 0.75 1 d PU
C502 C 1.6360(3) 0.9998(5) 0.6861(5) 0.050(2) Uani 0.75 1 d PU
H50A H 1.6586 0.9937 0.7298 0.075 Uiso 0.75 1 calc PR
H50B H 1.6479 1.0382 0.6747 0.075 Uiso 0.75 1 calc PR
H50C H 1.6437 0.9660 0.6648 0.075 Uiso 0.75 1 calc PR
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
C1 N1 C1 116.6(10) . 2_856
C1 N1 Fe3 121.7(5) . 1_545
C1 N1 Fe3 121.7(5) 2_856 1_545
N1 C1 C2 121.9(8) . .
N1 C1 H1A 119.0 . .
C2 C1 H1A 119.0 . .
N2 C2 C1 121.4(8) . .
N2 C2 H2A 119.3 . .
C1 C2 H2A 119.3 . .
C2 N2 C2 116.7(10) 2_856 .
C2 N2 Fe1 121.7(5) 2_856 .
C2 N2 Fe1 121.7(5) . .
O1 Fe1 O1 179.9(3) 2_856 .
O1 Fe1 N2 90.05(16) 2_856 .
O1 Fe1 N2 90.05(16) . .
O1 Fe1 N4 89.95(16) 2_856 .
O1 Fe1 N4 89.95(16) . .
N2 Fe1 N4 180.000(3) . .
O1 Fe1 N3 84.2(2) 2_856 2_856
O1 Fe1 N3 95.8(2) . 2_856
N2 Fe1 N3 87.38(16) . 2_856
N4 Fe1 N3 92.62(16) . 2_856
O1 Fe1 N3 95.8(2) 2_856 .
O1 Fe1 N3 84.2(2) . .
N2 Fe1 N3 87.38(16) . .
N4 Fe1 N3 92.62(16) . .
N3 Fe1 N3 174.8(3) 2_856 .
C3 O1 Fe1 135.6(5) . .
O1 C3 C8 123.3(7) . .
O1 C3 C4 120.7(8) . .
C8 C3 C4 115.9(8) . .
C5 C4 C3 121.8(8) . .
C5 C4 H4A 119.1 . .
C3 C4 H4A 119.1 . .
C4 C5 C6 123.8(7) . .
C4 C5 H5A 118.1 . .
C6 C5 H5A 118.1 . .
C7 C6 C5 118.1(8) . .
C7 C6 C18 115.5(8) . .
C5 C6 C18 126.3(7) . .
C6 C7 C8 118.1(8) . .
C6 C7 H7A 121.0 . .
C8 C7 H7A 121.0 . .
C3 C8 C9 126.6(8) . .
C3 C8 C7 122.1(7) . .
C9 C8 C7 111.3(8) . .
N3 C9 C8 129.8(9) . .
N3 C9 H9A 115.1 . .
C8 C9 H9A 115.1 . .
C9 N3 C10 115.1(7) . .
C9 N3 Fe1 120.1(6) . .
C10 N3 Fe1 124.8(5) . .
N3 C10 C12 108.9(6) . .
N3 C10 C11 112.2(6) . .
C12 C10 C11 112.4(6) . .
N3 C10 H10A 107.7 . .
C12 C10 H10A 107.7 . .
C11 C10 H10A 107.7 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 C17 116.7(7) . .
C13 C12 C10 127.4(7) . .
C17 C12 C10 114.7(7) . .
C14 C13 C12 123.0(8) . .
C14 C13 H13A 118.5 . .
C12 C13 H13A 118.5 . .
C13 C14 C15 119.3(7) . .
C13 C14 H14A 120.4 . .
C15 C14 H14A 120.4 . .
C16 C15 C14 121.8(8) . .
C16 C15 H15A 119.1 . .
C14 C15 H15A 119.1 . .
C15 C16 C17 116.1(8) . .
C15 C16 H16A 122.0 . .
C17 C16 H16A 122.0 . .
C12 C17 C16 122.7(7) . .
C12 C17 H17A 118.6 . .
C16 C17 H17A 118.6 . .
C20 C18 C21 111.4(8) . .
C20 C18 C6 112.2(8) . .
C21 C18 C6 112.8(8) . .
C20 C18 C19 103.9(8) . .
C21 C18 C19 107.2(8) . .
C6 C18 C19 108.8(7) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C22 N4 C22 114.9(9) . 2_856
C22 N4 Fe1 122.5(5) . .
C22 N4 Fe1 122.6(5) 2_856 .
N4 C22 C23 123.5(7) . .
N4 C22 H22A 118.2 . .
C23 C22 H22A 118.2 . .
C22 C23 N5 121.4(7) . .
C22 C23 H23A 119.3 . .
N5 C23 H23A 119.3 . .
C23 N5 C23 114.9(9) 2_856 .
C23 N5 Fe2 122.5(5) 2_856 .
C23 N5 Fe2 122.5(5) . .
O2 Fe2 O2 178.1(3) 2_856 .
O2 Fe2 N6 87.0(2) 2_856 2_856
O2 Fe2 N6 93.2(2) . 2_856
O2 Fe2 N6 93.2(2) 2_856 .
O2 Fe2 N6 87.0(2) . .
N6 Fe2 N6 171.8(3) 2_856 .
O2 Fe2 N7 90.94(15) 2_856 .
O2 Fe2 N7 90.94(15) . .
N6 Fe2 N7 85.88(16) 2_856 .
N6 Fe2 N7 85.88(16) . .
O2 Fe2 N5 89.06(15) 2_856 .
O2 Fe2 N5 89.06(15) . .
N6 Fe2 N5 94.12(16) 2_856 .
N6 Fe2 N5 94.12(16) . .
N7 Fe2 N5 180.000(4) . .
C24 O2 Fe2 131.5(4) . .
O2 C24 C29 126.5(5) . .
O2 C24 C25 118.5(6) . .
C29 C24 C25 115.0(6) . .
C26 C25 C24 120.9(7) . .
C26 C25 H25A 119.5 . .
C24 C25 H25A 119.5 . .
C27 C26 C25 122.3(5) . .
C27 C26 H26A 118.8 . .
C25 C26 H26A 118.8 . .
C28 C27 C26 116.5(6) . .
C28 C27 C39 120.7(6) . .
C26 C27 C39 122.8(5) . .
C27 C28 C29 123.4(7) . .
C27 C28 H28A 118.3 . .
C29 C28 H28A 118.3 . .
C28 C29 C24 121.7(6) . .
C28 C29 C30 116.0(7) . .
C24 C29 C30 122.4(7) . .
N6 C30 C29 125.7(7) . .
N6 C30 H30A 117.1 . .
C29 C30 H30A 117.1 . .
C30 N6 C31 116.8(7) . .
C30 N6 Fe2 126.7(5) . .
C31 N6 Fe2 116.3(4) . .
N6 C31 C32 108.8(5) . .
N6 C31 C33 113.4(5) . .
C32 C31 C33 116.2(6) . .
N6 C31 H31A 105.9 . .
C32 C31 H31A 105.9 . .
C33 C31 H31A 105.9 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C38 C33 C34 119.2(7) . .
C38 C33 C31 120.3(8) . .
C34 C33 C31 120.5(7) . .
C33 C34 C35 121.1(6) . .
C33 C34 H34A 119.5 . .
C35 C34 H34A 119.5 . .
C36 C35 C34 117.9(7) . .
C36 C35 H35A 121.0 . .
C34 C35 H35A 121.0 . .
C37 C36 C35 119.2(7) . .
C37 C36 H36A 120.4 . .
C35 C36 H36A 120.4 . .
C36 C37 C38 121.3(7) . .
C36 C37 H37A 119.3 . .
C38 C37 H37A 119.3 . .
C33 C38 C37 121.3(7) . .
C33 C38 H38A 119.3 . .
C37 C38 H38A 119.3 . .
C40 C39 C27 112.9(6) . .
C40 C39 C42 109.3(6) . .
C27 C39 C42 109.2(6) . .
C40 C39 C41 109.9(6) . .
C27 C39 C41 107.0(6) . .
C42 C39 C41 108.4(6) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C41 H41A 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C39 C42 H42A 109.5 . .
C39 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C39 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C43 N7 C43 113.5(8) . 2_856
C43 N7 Fe2 123.3(4) . .
C43 N7 Fe2 123.3(4) 2_856 .
N7 C43 C44 124.6(6) . .
N7 C43 H43A 117.7 . .
C44 C43 H43A 117.7 . .
N8 C44 C43 120.1(6) . .
N8 C44 H44A 120.0 . .
C43 C44 H44A 120.0 . .
C44 N8 C44 117.1(8) 2_856 .
C44 N8 Fe3 121.5(4) 2_856 .
C44 N8 Fe3 121.5(4) . .
O3 Fe3 O3 179.7(3) 2_856 .
O3 Fe3 N9 87.1(2) 2_856 2_856
O3 Fe3 N9 92.9(2) . 2_856
O3 Fe3 N9 92.9(2) 2_856 .
O3 Fe3 N9 87.1(2) . .
N9 Fe3 N9 175.5(4) 2_856 .
O3 Fe3 N8 90.15(17) 2_856 .
O3 Fe3 N8 90.15(17) . .
N9 Fe3 N8 92.26(18) 2_856 .
N9 Fe3 N8 92.26(18) . .
O3 Fe3 N1 89.85(17) 2_856 1_565
O3 Fe3 N1 89.85(17) . 1_565
N9 Fe3 N1 87.74(18) 2_856 1_565
N9 Fe3 N1 87.74(18) . 1_565
N8 Fe3 N1 180.000(6) . 1_565
C45 O3 Fe3 132.2(5) . .
O3 C45 C46 116.6(8) . .
O3 C45 C50 124.3(7) . .
C46 C45 C50 119.0(9) . .
C47 C46 C45 119.0(9) . .
C47 C46 H46A 120.5 . .
C45 C46 H46A 120.5 . .
C46 C47 C48 124.2(8) . .
C46 C47 H47A 117.9 . .
C48 C47 H47A 117.9 . .
C47 C48 C49 110.4(8) . .
C47 C48 C60 125.9(7) . .
C49 C48 C60 123.7(9) . .
C50 C49 C48 130.1(9) . .
C50 C49 H49A 115.0 . .
C48 C49 H49A 115.0 . .
C49 C50 C45 117.1(8) . .
C49 C50 C51 117.4(9) . .
C45 C50 C51 125.4(9) . .
N9 C51 C50 123.8(9) . .
N9 C51 H51A 118.1 . .
C50 C51 H51A 118.1 . .
C51 N9 C52 115.5(7) . .
C51 N9 Fe3 126.9(5) . .
C52 N9 Fe3 117.2(5) . .
N9 C52 C53 117.1(6) . .
N9 C52 C54 107.8(6) . .
C53 C52 C54 110.3(6) . .
N9 C52 H52A 107.1 . .
C53 C52 H52A 107.1 . .
C54 C52 H52A 107.1 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C55 C54 C59 119.2(7) . .
C55 C54 C52 123.0(7) . .
C59 C54 C52 117.5(7) . .
C54 C55 C56 120.7(8) . .
C54 C55 H55A 119.6 . .
C56 C55 H55A 119.6 . .
C57 C56 C55 119.4(8) . .
C57 C56 H56A 120.3 . .
C55 C56 H56A 120.3 . .
C58 C57 C56 120.9(8) . .
C58 C57 H57A 119.5 . .
C56 C57 H57A 119.5 . .
C57 C58 C59 118.9(8) . .
C57 C58 H58A 120.5 . .
C59 C58 H58A 120.5 . .
C54 C59 C58 120.3(8) . .
C54 C59 H59A 119.8 . .
C58 C59 H59A 119.8 . .
C61 C60 C63 110.1(7) . .
C61 C60 C62 112.3(9) . .
C63 C60 C62 109.6(7) . .
C61 C60 C48 108.0(7) . .
C63 C60 C48 109.4(8) . .
C62 C60 C48 107.3(6) . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C60 C62 H62A 109.5 . .
C60 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C60 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C60 C63 H63A 109.5 . .
C60 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C60 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C64 N10 C64 112.1(10) 2_857 .
C64 N10 Fe6 124.0(5) 2_857 1_545
C64 N10 Fe6 124.0(5) . 1_545
N10 C64 C65 124.2(8) . .
N10 C64 H64A 117.9 . .
C65 C64 H64A 117.9 . .
N11 C65 C64 120.3(8) . .
N11 C65 H65A 119.9 . .
C64 C65 H65A 119.9 . .
C65 N11 C65 118.6(10) . 2_857
C65 N11 Fe4 120.7(5) . .
C65 N11 Fe4 120.7(5) 2_857 .
O4 Fe4 O4 178.8(3) 2_857 .
O4 Fe4 N12 95.1(2) 2_857 .
O4 Fe4 N12 84.9(2) . .
O4 Fe4 N12 84.9(2) 2_857 2_857
O4 Fe4 N12 95.1(2) . 2_857
N12 Fe4 N12 173.0(3) . 2_857
O4 Fe4 N13 89.38(16) 2_857 .
O4 Fe4 N13 89.38(16) . .
N12 Fe4 N13 93.52(17) . .
N12 Fe4 N13 93.52(17) 2_857 .
O4 Fe4 N11 90.62(16) 2_857 .
O4 Fe4 N11 90.62(16) . .
N12 Fe4 N11 86.48(17) . .
N12 Fe4 N11 86.48(17) 2_857 .
N13 Fe4 N11 180.000(3) . .
C66 O4 Fe4 135.4(5) . .
O4 C66 C71 122.5(6) . .
O4 C66 C67 119.3(7) . .
C71 C66 C67 118.2(7) . .
C68 C67 C66 121.0(7) . .
C68 C67 H67A 119.5 . .
C66 C67 H67A 119.5 . .
C67 C68 C69 123.2(6) . .
C67 C68 H68A 118.4 . .
C69 C68 H68A 118.4 . .
C70 C69 C68 115.4(7) . .
C70 C69 C81 121.9(7) . .
C68 C69 C81 122.6(6) . .
C69 C70 C71 121.7(7) . .
C69 C70 H70A 119.2 . .
C71 C70 H70A 119.2 . .
C66 C71 C72 126.7(7) . .
C66 C71 C70 120.3(6) . .
C72 C71 C70 113.0(7) . .
N12 C72 C71 126.6(7) . .
N12 C72 H72A 116.7 . .
C71 C72 H72A 116.7 . .
C72 N12 C73 113.1(7) . .
C72 N12 Fe4 123.4(5) . .
C73 N12 Fe4 123.3(4) . .
C75 C73 N12 110.6(6) . .
C75 C73 C74 115.5(5) . .
N12 C73 C74 108.3(6) . .
C75 C73 H73A 107.4 . .
N12 C73 H73A 107.4 . .
C74 C73 H73A 107.4 . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C80 C75 C76 116.5(7) . .
C80 C75 C73 125.5(7) . .
C76 C75 C73 118.0(6) . .
C77 C76 C75 120.9(7) . .
C77 C76 H76A 119.5 . .
C75 C76 H76A 119.5 . .
C76 C77 C78 121.8(8) . .
C76 C77 H77A 119.1 . .
C78 C77 H77A 119.1 . .
C79 C78 C77 115.9(8) . .
C79 C78 H78A 122.1 . .
C77 C78 H78A 122.1 . .
C80 C79 C78 123.3(7) . .
C80 C79 H79A 118.4 . .
C78 C79 H79A 118.4 . .
C79 C80 C75 121.1(8) . .
C79 C80 H80A 119.4 . .
C75 C80 H80A 119.4 . .
C84 C81 C69 114.3(5) . .
C84 C81 C82 110.8(6) . .
C69 C81 C82 108.3(6) . .
C84 C81 C83 107.2(6) . .
C69 C81 C83 108.0(6) . .
C82 C81 C83 107.9(5) . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C81 C83 H83A 109.5 . .
C81 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C81 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C81 C84 H84A 109.5 . .
C81 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C81 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C85 N13 C85 113.7(9) 2_857 .
C85 N13 Fe4 123.2(4) 2_857 .
C85 N13 Fe4 123.2(4) . .
C86 C85 N13 123.3(7) . .
C86 C85 H85A 118.3 . .
N13 C85 H85A 118.3 . .
N14 C86 C85 121.1(7) . .
N14 C86 H86A 119.4 . .
C85 C86 H86A 119.4 . .
C86 N14 C86 117.2(9) . 2_857
C86 N14 Fe5 121.4(5) . .
C86 N14 Fe5 121.4(5) 2_857 .
O5 Fe5 O5 179.0(3) . 2_857
O5 Fe5 N15 88.0(2) . .
O5 Fe5 N15 92.0(2) 2_857 .
O5 Fe5 N15 92.0(2) . 2_857
O5 Fe5 N15 88.0(2) 2_857 2_857
N15 Fe5 N15 178.3(3) . 2_857
O5 Fe5 N16 89.49(15) . .
O5 Fe5 N16 89.49(15) 2_857 .
N15 Fe5 N16 90.85(17) . .
N15 Fe5 N16 90.85(17) 2_857 .
O5 Fe5 N14 90.51(15) . .
O5 Fe5 N14 90.51(15) 2_857 .
N15 Fe5 N14 89.15(17) . .
N15 Fe5 N14 89.15(17) 2_857 .
N16 Fe5 N14 180.000(3) . .
C87 O5 Fe5 133.2(5) . .
O5 C87 C88 120.9(7) . .
O5 C87 C92 122.1(5) . .
C88 C87 C92 117.0(7) . .
C89 C88 C87 122.2(7) . .
C89 C88 H88A 118.9 . .
C87 C88 H88A 118.9 . .
C88 C89 C90 124.2(6) . .
C88 C89 H89A 117.9 . .
C90 C89 H89A 117.9 . .
C91 C90 C89 113.2(6) . .
C91 C90 C102 123.3(7) . .
C89 C90 C102 123.4(6) . .
C90 C91 C92 125.0(7) . .
C90 C91 H91A 117.5 . .
C92 C91 H91A 117.5 . .
C87 C92 C91 118.1(6) . .
C87 C92 C93 125.6(7) . .
C91 C92 C93 116.3(7) . .
N15 C93 C92 127.1(7) . .
N15 C93 H93A 116.4 . .
C92 C93 H93A 116.4 . .
C93 N15 C94 114.9(6) . .
C93 N15 Fe5 123.4(5) . .
C94 N15 Fe5 121.6(4) . .
N15 C94 C96 112.9(5) . .
N15 C94 C95 110.8(6) . .
C96 C94 C95 114.9(6) . .
N15 C94 H94A 105.8 . .
C96 C94 H94A 105.8 . .
C95 C94 H94A 105.8 . .
C94 C95 H95A 109.5 . .
C94 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C94 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C101 C96 C97 118.9(7) . .
C101 C96 C94 123.2(6) . .
C97 C96 C94 117.7(7) . .
C98 C97 C96 120.2(7) . .
C98 C97 H97A 119.9 . .
C96 C97 H97A 119.9 . .
C97 C98 C99 122.3(7) . .
C97 C98 H98A 118.9 . .
C99 C98 H98A 118.9 . .
C98 C99 C100 117.3(7) . .
C98 C99 H99A 121.3 . .
C100 C99 H99A 121.3 . .
C99 C100 C101 120.4(7) . .
C99 C100 H10B 119.8 . .
C101 C100 H10B 119.8 . .
C96 C101 C100 120.9(6) . .
C96 C101 H10C 119.6 . .
C100 C101 H10C 119.6 . .
C103 C102 C90 113.6(6) . .
C103 C102 C104 110.0(6) . .
C90 C102 C104 110.4(6) . .
C103 C102 C105 105.8(7) . .
C90 C102 C105 109.9(6) . .
C104 C102 C105 106.9(5) . .
C102 C103 H10D 109.5 . .
C102 C103 H10E 109.5 . .
H10D C103 H10E 109.5 . .
C102 C103 H10F 109.5 . .
H10D C103 H10F 109.5 . .
H10E C103 H10F 109.5 . .
C102 C104 H10G 109.5 . .
C102 C104 H10H 109.5 . .
H10G C104 H10H 109.5 . .
C102 C104 H10I 109.5 . .
H10G C104 H10I 109.5 . .
H10H C104 H10I 109.5 . .
C102 C105 H10J 109.5 . .
C102 C105 H10K 109.5 . .
H10J C105 H10K 109.5 . .
C102 C105 H10L 109.5 . .
H10J C105 H10L 109.5 . .
H10K C105 H10L 109.5 . .
C106 N16 C106 117.8(9) 2_857 .
C106 N16 Fe5 121.1(5) 2_857 .
C106 N16 Fe5 121.1(5) . .
N16 C106 C107 121.9(7) . .
N16 C106 H10M 119.1 . .
C107 C106 H10M 119.1 . .
N17 C107 C106 121.3(7) . .
N17 C107 H10N 119.3 . .
C106 C107 H10N 119.3 . .
C107 N17 C107 115.8(9) . 2_857
C107 N17 Fe6 122.1(4) . .
C107 N17 Fe6 122.1(4) 2_857 .
O6 Fe6 O6 179.7(3) 2_857 .
O6 Fe6 N18 91.8(2) 2_857 .
O6 Fe6 N18 88.2(2) . .
O6 Fe6 N18 88.2(2) 2_857 2_857
O6 Fe6 N18 91.8(2) . 2_857
N18 Fe6 N18 174.4(4) . 2_857
O6 Fe6 N17 89.84(15) 2_857 .
O6 Fe6 N17 89.84(15) . .
N18 Fe6 N17 92.80(18) . .
N18 Fe6 N17 92.80(18) 2_857 .
O6 Fe6 N10 90.16(15) 2_857 1_565
O6 Fe6 N10 90.16(15) . 1_565
N18 Fe6 N10 87.20(18) . 1_565
N18 Fe6 N10 87.20(18) 2_857 1_565
N17 Fe6 N10 180.000(4) . 1_565
C108 O6 Fe6 131.8(5) . .
O6 C108 C109 119.8(8) . .
O6 C108 C113 125.5(7) . .
C109 C108 C113 114.7(8) . .
C108 C109 C110 120.8(9) . .
C108 C109 H10O 119.6 . .
C110 C109 H10O 119.6 . .
C111 C110 C109 123.0(7) . .
C111 C110 H11D 118.5 . .
C109 C110 H11D 118.5 . .
C110 C111 C112 118.3(8) . .
C110 C111 C123 122.4(7) . .
C112 C111 C123 119.3(8) . .
C113 C112 C111 121.5(8) . .
C113 C112 H11E 119.3 . .
C111 C112 H11E 119.3 . .
C112 C113 C114 118.2(8) . .
C112 C113 C108 121.7(7) . .
C114 C113 C108 120.1(8) . .
N18 C114 C113 129.4(8) . .
N18 C114 H11F 115.3 . .
C113 C114 H11F 115.3 . .
C114 N18 C115 117.7(7) . .
C114 N18 Fe6 124.8(5) . .
C115 N18 Fe6 117.6(5) . .
N18 C115 C117 109.2(6) . .
N18 C115 C116 116.6(6) . .
C117 C115 C116 108.6(6) . .
N18 C115 H11G 107.4 . .
C117 C115 H11G 107.4 . .
C116 C115 H11G 107.4 . .
C115 C116 H11H 109.5 . .
C115 C116 H11I 109.5 . .
H11H C116 H11I 109.5 . .
C115 C116 H11J 109.5 . .
H11H C116 H11J 109.5 . .
H11I C116 H11J 109.5 . .
C118 C117 C122 118.0(7) . .
C118 C117 C115 125.1(6) . .
C122 C117 C115 116.7(7) . .
C119 C118 C117 121.4(7) . .
C119 C118 H11K 119.3 . .
C117 C118 H11K 119.3 . .
C118 C119 C120 122.4(8) . .
C118 C119 H11L 118.8 . .
C120 C119 H11L 118.8 . .
C121 C120 C119 117.2(7) . .
C121 C120 H12A 121.4 . .
C119 C120 H12A 121.4 . .
C120 C121 C122 122.5(7) . .
C120 C121 H12B 118.8 . .
C122 C121 H12B 118.8 . .
C117 C122 C121 118.5(7) . .
C117 C122 H12C 120.8 . .
C121 C122 H12C 120.8 . .
C111 C123 C124 114.8(7) . .
C111 C123 C125 110.9(6) . .
C124 C123 C125 107.9(6) . .
C111 C123 C126 110.2(6) . .
C124 C123 C126 104.9(6) . .
C125 C123 C126 107.8(7) . .
C123 C124 H12D 109.5 . .
C123 C124 H12E 109.5 . .
H12D C124 H12E 109.5 . .
C123 C124 H12F 109.5 . .
H12D C124 H12F 109.5 . .
H12E C124 H12F 109.5 . .
C123 C125 H12G 109.5 . .
C123 C125 H12H 109.5 . .
H12G C125 H12H 109.5 . .
C123 C125 H12I 109.5 . .
H12G C125 H12I 109.5 . .
H12H C125 H12I 109.5 . .
C123 C126 H12J 109.5 . .
C123 C126 H12K 109.5 . .
H12J C126 H12K 109.5 . .
C123 C126 H12L 109.5 . .
H12J C126 H12L 109.5 . .
H12K C126 H12L 109.5 . .
N300 C301 C302 179.3(10) . .
C301 C302 H30B 109.5 . .
C301 C302 H30C 109.5 . .
H30B C302 H30C 109.5 . .
C301 C302 H30D 109.5 . .
H30B C302 H30D 109.5 . .
H30C C302 H30D 109.5 . .
N400 C401 C402 174.3 . .
C401 C402 H40D 109.5 . .
C401 C402 H40E 109.5 . .
H40D C402 H40E 109.5 . .
C401 C402 H40F 109.5 . .
H40D C402 H40F 109.5 . .
H40E C402 H40F 109.5 . .
N500 C501 C502 171.5(12) . .
C501 C502 H50A 109.5 . .
C501 C502 H50B 109.5 . .
H50A C502 H50B 109.5 . .
C501 C502 H50C 109.5 . .
H50A C502 H50C 109.5 . .
H50B C502 H50C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.326(8) .
N1 C1 1.326(8) 2_856
N1 Fe3 2.264(10) 1_545
C1 C2 1.369(10) .
C1 H1A 0.9500 .
C2 N2 1.333(8) .
C2 H2A 0.9500 .
N2 C2 1.333(8) 2_856
N2 Fe1 2.279(10) .
Fe1 O1 1.997(5) 2_856
Fe1 O1 1.997(5) .
Fe1 N4 2.295(9) .
Fe1 N3 2.343(7) 2_856
Fe1 N3 2.343(7) .
O1 C3 1.252(9) .
C3 C8 1.369(11) .
C3 C4 1.451(9) .
C4 C5 1.364(10) .
C4 H4A 0.9500 .
C5 C6 1.408(11) .
C5 H5A 0.9500 .
C6 C7 1.381(9) .
C6 C18 1.554(12) .
C7 C8 1.535(11) .
C7 H7A 0.9500 .
C8 C9 1.427(9) .
C9 N3 1.219(9) .
C9 H9A 0.9500 .
N3 C10 1.500(8) .
C10 C12 1.512(10) .
C10 C11 1.546(9) .
C10 H10A 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.382(9) .
C12 C17 1.415(10) .
C13 C14 1.369(10) .
C13 H13A 0.9500 .
C14 C15 1.425(10) .
C14 H14A 0.9500 .
C15 C16 1.377(10) .
C15 H15A 0.9500 .
C16 C17 1.446(11) .
C16 H16A 0.9500 .
C17 H17A 0.9500 .
C18 C20 1.434(11) .
C18 C21 1.484(9) .
C18 C19 1.581(13) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
N4 C22 1.293(8) .
N4 C22 1.293(8) 2_856
C22 C23 1.321(10) .
C22 H22A 0.9500 .
C23 N5 1.322(8) .
C23 H23A 0.9500 .
N5 C23 1.322(8) 2_856
N5 Fe2 2.323(9) .
Fe2 O2 1.994(4) 2_856
Fe2 O2 1.994(4) .
Fe2 N6 2.172(6) 2_856
Fe2 N6 2.172(6) .
Fe2 N7 2.259(9) .
O2 C24 1.315(8) .
C24 C29 1.394(9) .
C24 C25 1.428(8) .
C25 C26 1.406(9) .
C25 H25A 0.9500 .
C26 C27 1.369(9) .
C26 H26A 0.9500 .
C27 C28 1.364(7) .
C27 C39 1.543(9) .
C28 C29 1.390(9) .
C28 H28A 0.9500 .
C29 C30 1.503(8) .
C30 N6 1.267(8) .
C30 H30A 0.9500 .
N6 C31 1.493(7) .
C31 C32 1.517(8) .
C31 C33 1.519(10) .
C31 H31A 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C38 1.331(9) .
C33 C34 1.388(10) .
C34 C35 1.427(9) .
C34 H34A 0.9500 .
C35 C36 1.409(9) .
C35 H35A 0.9500 .
C36 C37 1.357(10) .
C36 H36A 0.9500 .
C37 C38 1.407(9) .
C37 H37A 0.9500 .
C38 H38A 0.9500 .
C39 C40 1.489(8) .
C39 C42 1.546(10) .
C39 C41 1.589(11) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
N7 C43 1.332(7) .
N7 C43 1.332(7) 2_856
C43 C44 1.415(9) .
C43 H43A 0.9500 .
C44 N8 1.345(7) .
C44 H44A 0.9500 .
N8 C44 1.345(7) 2_856
N8 Fe3 2.195(9) .
Fe3 O3 2.003(5) 2_856
Fe3 O3 2.003(5) .
Fe3 N9 2.161(8) 2_856
Fe3 N9 2.161(8) .
Fe3 N1 2.264(10) 1_565
O3 C45 1.313(10) .
C45 C46 1.421(9) .
C45 C50 1.423(12) .
C46 C47 1.382(12) .
C46 H46A 0.9500 .
C47 C48 1.417(12) .
C47 H47A 0.9500 .
C48 C49 1.436(10) .
C48 C60 1.535(12) .
C49 C50 1.290(11) .
C49 H49A 0.9500 .
C50 C51 1.457(9) .
C51 N9 1.323(10) .
C51 H51A 0.9500 .
N9 C52 1.495(8) .
C52 C53 1.525(11) .
C52 C54 1.550(10) .
C52 H52A 1.0000 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C55 1.343(11) .
C54 C59 1.383(10) .
C55 C56 1.406(10) .
C55 H55A 0.9500 .
C56 C57 1.360(10) .
C56 H56A 0.9500 .
C57 C58 1.358(11) .
C57 H57A 0.9500 .
C58 C59 1.404(10) .
C58 H58A 0.9500 .
C59 H59A 0.9500 .
C60 C61 1.502(11) .
C60 C63 1.503(10) .
C60 C62 1.513(11) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
N10 C64 1.335(9) 2_857
N10 C64 1.335(9) .
N10 Fe6 2.227(10) 1_545
C64 C65 1.369(9) .
C64 H64A 0.9500 .
C65 N11 1.297(8) .
C65 H65A 0.9500 .
N11 C65 1.297(8) 2_857
N11 Fe4 2.310(9) .
Fe4 O4 1.982(4) 2_857
Fe4 O4 1.982(4) .
Fe4 N12 2.262(7) .
Fe4 N12 2.262(7) 2_857
Fe4 N13 2.282(9) .
O4 C66 1.310(8) .
C66 C71 1.360(10) .
C66 C67 1.388(8) .
C67 C68 1.379(9) .
C67 H67A 0.9500 .
C68 C69 1.435(10) .
C68 H68A 0.9500 .
C69 C70 1.341(8) .
C69 C81 1.543(9) .
C70 C71 1.489(9) .
C70 H70A 0.9500 .
C71 C72 1.456(8) .
C72 N12 1.266(8) .
C72 H72A 0.9500 .
N12 C73 1.539(8) .
C73 C75 1.485(10) .
C73 C74 1.578(9) .
C73 H73A 1.0000 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 C80 1.383(9) .
C75 C76 1.429(10) .
C76 C77 1.365(10) .
C76 H76A 0.9500 .
C77 C78 1.412(10) .
C77 H77A 0.9500 .
C78 C79 1.377(11) .
C78 H78A 0.9500 .
C79 C80 1.374(10) .
C79 H79A 0.9500 .
C80 H80A 0.9500 .
C81 C84 1.481(10) .
C81 C82 1.545(8) .
C81 C83 1.606(9) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
N13 C85 1.356(8) 2_857
N13 C85 1.356(8) .
C85 C86 1.350(10) .
C85 H85A 0.9500 .
C86 N14 1.335(8) .
C86 H86A 0.9500 .
N14 C86 1.335(8) 2_857
N14 Fe5 2.301(9) .
Fe5 O5 2.001(4) .
Fe5 O5 2.001(4) 2_857
Fe5 N15 2.179(7) .
Fe5 N15 2.179(7) 2_857
Fe5 N16 2.236(9) .
O5 C87 1.298(8) .
C87 C88 1.406(8) .
C87 C92 1.440(10) .
C88 C89 1.351(9) .
C88 H88A 0.9500 .
C89 C90 1.458(9) .
C89 H89A 0.9500 .
C90 C91 1.376(8) .
C90 C102 1.473(10) .
C91 C92 1.447(10) .
C91 H91A 0.9500 .
C92 C93 1.449(8) .
C93 N15 1.299(8) .
C93 H93A 0.9500 .
N15 C94 1.472(7) .
C94 C96 1.500(9) .
C94 C95 1.510(9) .
C94 H94A 1.0000 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 C101 1.377(10) .
C96 C97 1.410(9) .
C97 C98 1.382(9) .
C97 H97A 0.9500 .
C98 C99 1.399(9) .
C98 H98A 0.9500 .
C99 C100 1.411(9) .
C99 H99A 0.9500 .
C100 C101 1.420(9) .
C100 H10B 0.9500 .
C101 H10C 0.9500 .
C102 C103 1.458(11) .
C102 C104 1.528(8) .
C102 C105 1.547(9) .
C103 H10D 0.9800 .
C103 H10E 0.9800 .
C103 H10F 0.9800 .
C104 H10G 0.9800 .
C104 H10H 0.9800 .
C104 H10I 0.9800 .
C105 H10J 0.9800 .
C105 H10K 0.9800 .
C105 H10L 0.9800 .
N16 C106 1.339(8) 2_857
N16 C106 1.339(8) .
C106 C107 1.445(10) .
C106 H10M 0.9500 .
C107 N17 1.378(8) .
C107 H10N 0.9500 .
N17 C107 1.378(8) 2_857
N17 Fe6 2.167(9) .
Fe6 O6 1.990(5) 2_857
Fe6 O6 1.990(5) .
Fe6 N18 2.122(7) .
Fe6 N18 2.122(7) 2_857
Fe6 N10 2.227(10) 1_565
O6 C108 1.327(10) .
C108 C109 1.410(9) .
C108 C113 1.462(12) .
C109 C110 1.446(12) .
C109 H10O 0.9500 .
C110 C111 1.333(12) .
C110 H11D 0.9500 .
C111 C112 1.402(9) .
C111 C123 1.495(12) .
C112 C113 1.394(11) .
C112 H11E 0.9500 .
C113 C114 1.439(9) .
C114 N18 1.334(9) .
C114 H11F 0.9500 .
N18 C115 1.463(8) .
C115 C117 1.530(10) .
C115 C116 1.535(10) .
C115 H11G 1.0000 .
C116 H11H 0.9800 .
C116 H11I 0.9800 .
C116 H11J 0.9800 .
C117 C118 1.387(10) .
C117 C122 1.404(9) .
C118 C119 1.366(10) .
C118 H11K 0.9500 .
C119 C120 1.378(9) .
C119 H11L 0.9500 .
C120 C121 1.366(10) .
C120 H12A 0.9500 .
C121 C122 1.421(10) .
C121 H12B 0.9500 .
C122 H12C 0.9500 .
C123 C124 1.512(9) .
C123 C125 1.565(11) .
C123 C126 1.608(11) .
C124 H12D 0.9800 .
C124 H12E 0.9800 .
C124 H12F 0.9800 .
C125 H12G 0.9800 .
C125 H12H 0.9800 .
C125 H12I 0.9800 .
C126 H12J 0.9800 .
C126 H12K 0.9800 .
C126 H12L 0.9800 .
N300 C301 1.072(9) .
C301 C302 1.487(9) .
C302 H30B 0.9800 .
C302 H30C 0.9800 .
C302 H30D 0.9800 .
N400 C401 1.1061 .
C401 C402 1.4911 .
C402 H40D 0.9800 .
C402 H40E 0.9800 .
C402 H40F 0.9800 .
N500 C501 1.136(10) .
C501 C502 1.578(12) .
C502 H50A 0.9800 .
C502 H50B 0.9800 .
C502 H50C 0.9800 .
