#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/36/4323636.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_4323636
loop_
_publ_author_name
'Cendrine Patoux'
'Christophe Coudret'
'Jean-Pierre Launay'
'Christian Joachim'
'André Gourdon'
_publ_contact_author
;
 J.P. Launay, CEMES, BP4347, 29 Rue J. Marvig, 31055, Toulouse (Fr)             
            
;
_publ_contact_author_email       ' launay@cemes.fr '
_publ_contact_author_fax         ' (33) 5 62 25 79 99 '
_publ_contact_author_phone       ' (33) 5 62 25 78 32 '
_publ_section_title
;
 Topological Effects on Intramolecular Electron Transfer via Quantum
 Interference
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5037
_journal_page_last               5049
_journal_paper_doi               10.1021/ic970013m
_journal_volume                  36
_journal_year                    1997
_chemical_formula_moiety         ' C54 H42 Fe4 N2 '
_chemical_formula_sum            'C54 H42 Fe4 N2'
_chemical_formula_weight         942.33
_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
_audit_creation_date             97-O5-20
_audit_creation_method           CRYSTALS
_cell_angle_alpha                109.50(1)
_cell_angle_beta                 90.77(1)
_cell_angle_gamma                113.37(1)
_cell_formula_units_Z            4.00
_cell_length_a                   12.702(1)
_cell_length_b                   13.389(1)
_cell_length_c                   14.330(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     2078.6(4)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      24
_diffrn_measurement_device       '  Enraf-nonius CAD4 '
_diffrn_measurement_method       2θ/ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6358
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        5.91
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.41
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             970.45
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.79
_refine_ls_abs_structure_details ' from Flack enantiopole 0.000'
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   0.6345
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         4080
_refine_ls_R_factor_obs          0.0417
_refine_ls_shift/esd_max         0.126611
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0470
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_observed          4080
_reflns_number_total             5901
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic970013m_3.cif
_cod_data_source_block           C54H42Fe4N2
_cod_original_cell_volume        2078(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C54 H42 Fe4 N2 '
_cod_database_code               4323636
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
FE1 0.43406(8) 0.28856(8) 0.27276(7) 0.0409 1.0000 Uani
FE2 0.07507(8) 0.29891(8) 0.72726(7) 0.0393 1.0000 Uani
C10 0.4264(5) 0.3111(5) 0.4203(4) 0.0343 1.0000 Uani
C11 0.4040(6) 0.3969(6) 0.3956(5) 0.0433 1.0000 Uani
C12 0.5002(6) 0.4628(6) 0.3609(5) 0.0487 1.0000 Uani
C13 0.5833(7) 0.4191(7) 0.3641(6) 0.0575 1.0000 Uani
C14 0.5381(6) 0.3254(6) 0.3993(5) 0.0451 1.0000 Uani
C15 0.2893(9) 0.205(1) 0.1680(7) 0.0758 1.0000 Uani
C16 0.3792(9) 0.2756(8) 0.1340(6) 0.0679 1.0000 Uani
C17 0.469(1) 0.244(1) 0.1308(7) 0.0859 1.0000 Uani
C18 0.430(2) 0.147(1) 0.1633(8) 0.0807 1.0000 Uani
C19 0.321(1) 0.125(1) 0.1894(8) 0.0860 1.0000 Uani
C20 0.0849(6) 0.1855(6) 0.5927(5) 0.0433 1.0000 Uani
C21 0.0341(7) 0.2600(7) 0.5778(6) 0.0539 1.0000 Uani
C22 -0.0670(7) 0.2369(8) 0.6216(6) 0.0582 1.0000 Uani
C23 -0.0791(6) 0.1554(7) 0.6667(6) 0.0565 1.0000 Uani
C24 0.0144(6) 0.1224(6) 0.6485(6) 0.0492 1.0000 Uani
C25 0.2387(6) 0.4119(7) 0.8058(6) 0.0590 1.0000 Uani
C26 0.1767(7) 0.4754(6) 0.7939(7) 0.0611 1.0000 Uani
C27 0.0767(7) 0.4424(7) 0.8401(7) 0.0593 1.0000 Uani
C28 0.0767(7) 0.3587(7) 0.8783(6) 0.0619 1.0000 Uani
C29 0.1779(7) 0.3401(7) 0.8567(6) 0.0580 1.0000 Uani
C100 0.3515(5) 0.2302(5) 0.4649(4) 0.0341 1.0000 Uani
C101 0.2571(5) 0.2442(5) 0.5064(4) 0.0365 1.0000 Uani
C102 0.1877(5) 0.1725(5) 0.5522(4) 0.0363 1.0000 Uani
C103 0.2139(6) 0.0833(6) 0.5597(5) 0.0414 1.0000 Uani
C104 0.3076(5) 0.0680(5) 0.5184(5) 0.0378 1.0000 Uani
C105 0.3762(5) 0.1400(5) 0.4714(5) 0.0375 1.0000 Uani
C106 0.3365(6) -0.0232(6) 0.5274(5) 0.0433 1.0000 Uani
N107 0.3586(6) -0.0948(6) 0.5347(5) 0.0593 1.0000 Uani
FE3 0.10471(8) 0.87795(8) 0.84830(8) 0.0417 1.0000 Uani
FE4 -0.42065(8) 0.26671(8) 0.82965(7) 0.0375 1.0000 Uani
C30 0.0260(6) 0.7107(5) 0.8469(5) 0.0393 1.0000 Uani
C31 0.1440(6) 0.7411(6) 0.8296(6) 0.0488 1.0000 Uani
C32 0.2173(7) 0.8379(7) 0.9143(7) 0.0557 1.0000 Uani
C33 0.1497(7) 0.8714(7) 0.9821(6) 0.0600 1.0000 Uani
C34 0.0314(7) 0.7927(6) 0.9415(5) 0.0542 1.0000 Uani
C35 0.0102(8) 0.8946(8) 0.7444(8) 0.0664 1.0000 Uani
C36 0.117(1) 0.907(1) 0.7176(8) 0.0797 1.0000 Uani
C37 0.2026(8) 1.002(1) 0.796(1) 0.0716 1.0000 Uani
C38 0.1470(9) 1.0483(7) 0.8719(9) 0.0736 1.0000 Uani
C39 0.0279(8) 0.9816(7) 0.8392(8) 0.0697 1.0000 Uani
C40 -0.3816(5) 0.4105(5) 0.7939(5) 0.0344 1.0000 Uani
C41 -0.3946(6) 0.4361(6) 0.8964(5) 0.0432 1.0000 Uani
C42 -0.5088(6) 0.3612(6) 0.9013(6) 0.0458 1.0000 Uani
C43 -0.5663(6) 0.2897(6) 0.8010(6) 0.0481 1.0000 Uani
C44 -0.4889(6) 0.3175(6) 0.7353(5) 0.0416 1.0000 Uani
C45 -0.323(1) 0.2339(9) 0.9184(8) 0.0726 1.0000 Uani
C46 -0.2786(8) 0.2328(9) 0.827(1) 0.0685 1.0000 Uani
C47 -0.363(1) 0.148(1) 0.7470(7) 0.0665 1.0000 Uani
C48 -0.4598(8) 0.0924(7) 0.7856(7) 0.0639 1.0000 Uani
C49 -0.4337(9) 0.1444(8) 0.8887(7) 0.0589 1.0000 Uani
C200 -0.0784(5) 0.6120(5) 0.7787(5) 0.0348 1.0000 Uani
C201 -0.1781(5) 0.5607(5) 0.8156(4) 0.0359 1.0000 Uani
C202 -0.2766(5) 0.4642(5) 0.7532(5) 0.0354 1.0000 Uani
C203 -0.2729(5) 0.4189(6) 0.6517(5) 0.0410 1.0000 Uani
C204 -0.1736(5) 0.4709(6) 0.6142(5) 0.0402 1.0000 Uani
C205 -0.0769(5) 0.5672(6) 0.6771(5) 0.0418 1.0000 Uani
C206 -0.1708(6) 0.4247(7) 0.5094(6) 0.0507 1.0000 Uani
N207 -0.1658(6) 0.3898(7) 0.4259(5) 0.0710 1.0000 Uani
H11 0.3323 0.4079 0.4020 0.0600 1.0000 Uiso
H12 0.5077 0.5268 0.3388 0.0600 1.0000 Uiso
H13 0.6603 0.4486 0.3450 0.0600 1.0000 Uiso
H14 0.5780 0.2787 0.4075 0.0600 1.0000 Uiso
H15 0.2150 0.2109 0.1760 0.0600 1.0000 Uiso
H16 0.3788 0.3392 0.1149 0.0600 1.0000 Uiso
H17 0.5438 0.2792 0.1105 0.0600 1.0000 Uiso
H18 0.4743 0.1029 0.1667 0.0600 1.0000 Uiso
H19 0.2752 0.0659 0.2168 0.0600 1.0000 Uiso
H21 0.0644 0.3157 0.5439 0.0600 1.0000 Uiso
H22 -0.1211 0.2724 0.6208 0.0600 1.0000 Uiso
H23 -0.1408 0.1265 0.7041 0.0600 1.0000 Uiso
H24 0.0280 0.0660 0.6705 0.0600 1.0000 Uiso
H25 0.3122 0.4173 0.7823 0.0600 1.0000 Uiso
H26 0.1985 0.5316 0.7600 0.0600 1.0000 Uiso
H27 0.0178 0.4730 0.8446 0.0600 1.0000 Uiso
H28 0.0176 0.3199 0.9134 0.0600 1.0000 Uiso
H29 0.2009 0.2862 0.8746 0.0600 1.0000 Uiso
H101 0.2395 0.3079 0.5028 0.0600 1.0000 Uiso
H103 0.1671 0.0324 0.5936 0.0600 1.0000 Uiso
H105 0.4417 0.1276 0.4430 0.0600 1.0000 Uiso
H31 0.1690 0.7015 0.7694 0.0600 1.0000 Uiso
H32 0.3025 0.8755 0.9238 0.0600 1.0000 Uiso
H33 0.1783 0.9376 1.0465 0.0600 1.0000 Uiso
H34 -0.0355 0.7951 0.9738 0.0600 1.0000 Uiso
H35 -0.0655 0.8354 0.7042 0.0600 1.0000 Uiso
H36 0.1316 0.8579 0.6554 0.0600 1.0000 Uiso
H37 0.2869 1.0315 0.7982 0.0600 1.0000 Uiso
H38 0.1848 1.1148 0.9354 0.0600 1.0000 Uiso
H39 -0.0333 0.9933 0.8760 0.0600 1.0000 Uiso
H41 -0.3346 0.4955 0.9541 0.0600 1.0000 Uiso
H42 -0.5419 0.3593 0.9624 0.0600 1.0000 Uiso
H43 -0.6471 0.2304 0.7810 0.0600 1.0000 Uiso
H44 -0.5055 0.2798 0.6619 0.0600 1.0000 Uiso
H45 -0.2830 0.2866 0.9870 0.0600 1.0000 Uiso
H46 -0.2001 0.2843 0.8228 0.0600 1.0000 Uiso
H47 -0.3569 0.1309 0.6759 0.0600 1.0000 Uiso
H48 -0.5334 0.0275 0.7463 0.0600 1.0000 Uiso
H49 -0.4864 0.1212 0.9345 0.0600 1.0000 Uiso
H201 -0.1794 0.5932 0.8876 0.0600 1.0000 Uiso
H203 -0.3401 0.3502 0.6064 0.0600 1.0000 Uiso
H205 -0.0079 0.6034 0.6495 0.0600 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'Fe  ' 0.3010 0.8450 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 International_Tables_Vol_IV_Table_2.2B
'C   ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 . FE1 . C11 . 41.2(2) no
C10 . FE1 . C12 . 69.2(3) no
C11 . FE1 . C12 . 40.4(3) no
C10 . FE1 . C13 . 68.4(3) no
C11 . FE1 . C13 . 67.3(3) no
C12 . FE1 . C13 . 40.1(3) no
C10 . FE1 . C14 . 40.4(2) no
C11 . FE1 . C14 . 68.1(3) no
C12 . FE1 . C14 . 68.8(3) no
C13 . FE1 . C14 . 41.0(3) no
C10 . FE1 . C15 . 121.8(4) no
C11 . FE1 . C15 . 107.8(4) no
C12 . FE1 . C15 . 123.5(4) no
C13 . FE1 . C15 . 159.9(4) no
C14 . FE1 . C15 . 157.4(4) no
C10 . FE1 . C16 . 155.7(3) no
C11 . FE1 . C16 . 119.8(3) no
C12 . FE1 . C16 . 106.0(3) no
C13 . FE1 . C16 . 124.1(4) no
C14 . FE1 . C16 . 161.9(4) no
C10 . FE1 . C17 . 164.2(4) no
C11 . FE1 . C17 . 152.7(4) no
C12 . FE1 . C17 . 118.1(4) no
C13 . FE1 . C17 . 107.5(4) no
C14 . FE1 . C17 . 126.6(4) no
C10 . FE1 . C18 . 127.0(4) no
C11 . FE1 . C18 . 163.6(6) no
C12 . FE1 . C18 . 155.7(6) no
C13 . FE1 . C18 . 123.2(6) no
C14 . FE1 . C18 . 110.5(4) no
C10 . FE1 . C19 . 107.8(4) no
C11 . FE1 . C19 . 125.2(5) no
C12 . FE1 . C19 . 161.0(6) no
C13 . FE1 . C19 . 157.7(6) no
C14 . FE1 . C19 . 121.8(4) no
C15 . FE1 . C16 . 39.8(4) no
C15 . FE1 . C17 . 67.4(4) no
C16 . FE1 . C17 . 39.2(4) no
C15 . FE1 . C18 . 66.8(5) no
C16 . FE1 . C18 . 66.7(4) no
C17 . FE1 . C18 . 41.5(5) no
C15 . FE1 . C19 . 41.0(5) no
C16 . FE1 . C19 . 68.6(4) no
C17 . FE1 . C19 . 69.9(5) no
C18 . FE1 . C19 . 40.5(5) no
C20 . FE2 . C21 . 41.6(3) no
C20 . FE2 . C22 . 68.1(3) no
C21 . FE2 . C22 . 40.4(3) no
C20 . FE2 . C23 . 68.5(3) no
C21 . FE2 . C23 . 68.9(3) no
C22 . FE2 . C23 . 40.4(3) no
C20 . FE2 . C24 . 40.5(3) no
C21 . FE2 . C24 . 69.1(3) no
C22 . FE2 . C24 . 67.9(3) no
C23 . FE2 . C24 . 40.7(3) no
C20 . FE2 . C25 . 109.9(3) no
C21 . FE2 . C25 . 121.8(3) no
C22 . FE2 . C25 . 156.0(4) no
C23 . FE2 . C25 . 163.1(3) no
C24 . FE2 . C25 . 127.2(3) no
C20 . FE2 . C26 . 127.5(3) no
C21 . FE2 . C26 . 108.1(3) no
C22 . FE2 . C26 . 120.4(4) no
C23 . FE2 . C26 . 153.8(3) no
C24 . FE2 . C26 . 164.6(3) no
C20 . FE2 . C27 . 164.2(3) no
C21 . FE2 . C27 . 125.3(3) no
C22 . FE2 . C27 . 107.3(3) no
C23 . FE2 . C27 . 118.5(3) no
C24 . FE2 . C27 . 153.4(3) no
C20 . FE2 . C28 . 155.0(3) no
C21 . FE2 . C28 . 161.3(3) no
C22 . FE2 . C28 . 124.4(3) no
C23 . FE2 . C28 . 106.0(3) no
C24 . FE2 . C28 . 119.4(3) no
C20 . FE2 . C29 . 121.2(3) no
C21 . FE2 . C29 . 156.4(3) no
C22 . FE2 . C29 . 162.1(4) no
C23 . FE2 . C29 . 125.3(4) no
C24 . FE2 . C29 . 108.2(3) no
C25 . FE2 . C26 . 40.4(3) no
C25 . FE2 . C27 . 67.7(3) no
C26 . FE2 . C27 . 40.6(3) no
C25 . FE2 . C28 . 68.0(3) no
C26 . FE2 . C28 . 68.2(3) no
C27 . FE2 . C28 . 40.1(3) no
C25 . FE2 . C29 . 40.0(3) no
C26 . FE2 . C29 . 67.9(3) no
C27 . FE2 . C29 . 67.8(3) no
C28 . FE2 . C29 . 40.9(3) no
FE1 . C10 . C11 . 68.7(3) no
FE1 . C10 . C14 . 69.1(4) no
C11 . C10 . C14 . 106.1(5) no
FE1 . C10 . C100 . 129.8(4) no
C11 . C10 . C100 . 127.0(6) no
C14 . C10 . C100 . 126.8(6) no
FE1 . C11 . C10 . 70.0(3) no
FE1 . C11 . C12 . 70.7(4) no
C10 . C11 . C12 . 109.9(6) no
FE1 . C11 . H11 . 125.8(5) no
C10 . C11 . H11 . 125.1(6) no
C12 . C11 . H11 . 125.1(7) no
FE1 . C12 . C11 . 69.0(4) no
FE1 . C12 . C13 . 69.4(4) no
C11 . C12 . C13 . 106.5(6) no
FE1 . C12 . H12 . 126.5(6) no
C11 . C12 . H12 . 126.7(7) no
C13 . C12 . H12 . 126.7(7) no
FE1 . C13 . C12 . 70.4(4) no
FE1 . C13 . C14 . 69.1(4) no
C12 . C13 . C14 . 109.2(6) no
FE1 . C13 . H13 . 126.6(6) no
C12 . C13 . H13 . 125.4(7) no
C14 . C13 . H13 . 125.4(8) no
FE1 . C14 . C10 . 70.5(4) no
FE1 . C14 . C13 . 69.9(4) no
C10 . C14 . C13 . 108.3(6) no
FE1 . C14 . H14 . 125.4(5) no
C10 . C14 . H14 . 125.8(6) no
C13 . C14 . H14 . 125.8(7) no
FE1 . C15 . C16 . 70.5(5) no
FE1 . C15 . C19 . 69.0(6) no
C16 . C15 . C19 . 109.4(10) no
FE1 . C15 . H15 . 126.7(7) no
C16 . C15 . H15 . 125.3(12) no
C19 . C15 . H15 . 125.3(14) no
FE1 . C16 . C15 . 69.7(5) no
FE1 . C16 . C17 . 70.4(5) no
C15 . C16 . C17 . 110.1(9) no
FE1 . C16 . H16 . 126.5(7) no
C15 . C16 . H16 . 125.0(11) no
C17 . C16 . H16 . 125.0(11) no
FE1 . C17 . C16 . 70.3(5) no
FE1 . C17 . C18 . 68.0(5) no
C16 . C17 . C18 . 105.1(10) no
FE1 . C17 . H17 . 125.8(8) no
C16 . C17 . H17 . 127.4(12) no
C18 . C17 . H17 . 127.4(14) no
FE1 . C18 . C17 . 70.5(5) no
FE1 . C18 . C19 . 70.1(6) no
C17 . C18 . C19 . 110.8(10) no
FE1 . C18 . H18 . 126.4(9) no
C17 . C18 . H18 . 124.6(18) no
C19 . C18 . H18 . 124.6(18) no
FE1 . C19 . C15 . 70.0(6) no
FE1 . C19 . C18 . 69.5(6) no
C15 . C19 . C18 . 104.6(10) no
FE1 . C19 . H19 . 124.5(8) no
C15 . C19 . H19 . 127.7(19) no
C18 . C19 . H19 . 127.7(19) no
FE2 . C20 . C21 . 68.3(4) no
FE2 . C20 . C24 . 69.4(4) no
C21 . C20 . C24 . 107.4(6) no
FE2 . C20 . C102 . 130.1(5) no
C21 . C20 . C102 . 126.2(6) no
C24 . C20 . C102 . 126.3(6) no
FE2 . C21 . C20 . 70.2(4) no
FE2 . C21 . C22 . 69.8(4) no
C20 . C21 . C22 . 106.7(6) no
FE2 . C21 . H21 . 125.0(7) no
C20 . C21 . H21 . 126.7(7) no
C22 . C21 . H21 . 126.7(7) no
FE2 . C22 . C21 . 69.8(4) no
FE2 . C22 . C23 . 69.8(4) no
C21 . C22 . C23 . 110.0(6) no
FE2 . C22 . H22 . 127.0(6) no
C21 . C22 . H22 . 125.0(9) no
C23 . C22 . H22 . 125.0(8) no
FE2 . C23 . C22 . 69.8(5) no
FE2 . C23 . C24 . 70.3(4) no
C22 . C23 . C24 . 107.7(7) no
FE2 . C23 . H23 . 125.4(6) no
C22 . C23 . H23 . 126.2(7) no
C24 . C23 . H23 . 126.2(8) no
FE2 . C24 . C20 . 70.1(4) no
FE2 . C24 . C23 . 69.0(4) no
C20 . C24 . C23 . 108.2(6) no
FE2 . C24 . H24 . 126.6(6) no
C20 . C24 . H24 . 125.9(6) no
C23 . C24 . H24 . 125.9(7) no
FE2 . C25 . C26 . 70.0(5) no
FE2 . C25 . C29 . 69.5(4) no
C26 . C25 . C29 . 108.6(7) no
FE2 . C25 . H25 . 126.4(6) no
C26 . C25 . H25 . 125.7(8) no
C29 . C25 . H25 . 125.7(8) no
FE2 . C26 . C25 . 69.6(4) no
FE2 . C26 . C27 . 69.7(4) no
C25 . C26 . C27 . 107.1(7) no
FE2 . C26 . H26 . 125.8(7) no
C25 . C26 . H26 . 126.4(8) no
C27 . C26 . H26 . 126.4(8) no
FE2 . C27 . C26 . 69.7(4) no
FE2 . C27 . C28 . 69.5(4) no
C26 . C27 . C28 . 108.5(7) no
FE2 . C27 . H27 . 126.6(7) no
C26 . C27 . H27 . 125.7(8) no
C28 . C27 . H27 . 125.7(8) no
FE2 . C28 . C27 . 70.4(5) no
FE2 . C28 . C29 . 69.3(4) no
C27 . C28 . C29 . 107.5(7) no
FE2 . C28 . H28 . 125.6(6) no
C27 . C28 . H28 . 126.2(8) no
C29 . C28 . H28 . 126.2(8) no
FE2 . C29 . C25 . 70.5(5) no
FE2 . C29 . C28 . 69.8(5) no
C25 . C29 . C28 . 108.3(7) no
FE2 . C29 . H29 . 125.5(6) no
C25 . C29 . H29 . 125.9(8) no
C28 . C29 . H29 . 125.9(8) no
C10 . C100 . C101 . 121.5(5) no
C10 . C100 . C105 . 120.6(5) no
C101 . C100 . C105 . 117.9(6) no
C100 . C101 . C102 . 122.9(6) no
C100 . C101 . H101 . 118.5(6) no
C102 . C101 . H101 . 118.5(6) no
C20 . C102 . C101 . 122.5(6) no
C20 . C102 . C103 . 118.6(6) no
C101 . C102 . C103 . 118.9(6) no
C102 . C103 . C104 . 118.9(6) no
C102 . C103 . H103 . 120.6(6) no
C104 . C103 . H103 . 120.6(6) no
C103 . C104 . C105 . 121.7(6) no
C103 . C104 . C106 . 119.2(6) no
C105 . C104 . C106 . 119.1(6) no
C100 . C105 . C104 . 119.7(6) no
C100 . C105 . H105 . 120.2(6) no
C104 . C105 . H105 . 120.2(6) no
C104 . C106 . N107 . 179.6(7) no
C30 . FE3 . C31 . 41.4(3) no
C30 . FE3 . C32 . 68.6(3) no
C31 . FE3 . C32 . 40.6(3) no
C30 . FE3 . C33 . 68.7(3) no
C31 . FE3 . C33 . 68.3(3) no
C32 . FE3 . C33 . 39.9(3) no
C30 . FE3 . C34 . 40.4(3) no
C31 . FE3 . C34 . 68.4(3) no
C32 . FE3 . C34 . 67.7(3) no
C33 . FE3 . C34 . 40.8(3) no
C30 . FE3 . C35 . 109.4(3) no
C31 . FE3 . C35 . 126.1(4) no
C32 . FE3 . C35 . 162.2(4) no
C33 . FE3 . C35 . 157.4(4) no
C34 . FE3 . C35 . 123.0(3) no
C30 . FE3 . C36 . 120.4(4) no
C31 . FE3 . C36 . 106.7(4) no
C32 . FE3 . C36 . 124.7(4) no
C33 . FE3 . C36 . 161.1(4) no
C34 . FE3 . C36 . 156.1(4) no
C30 . FE3 . C37 . 154.7(5) no
C31 . FE3 . C37 . 118.5(4) no
C32 . FE3 . C37 . 106.3(4) no
C33 . FE3 . C37 . 124.2(4) no
C34 . FE3 . C37 . 162.6(5) no
C30 . FE3 . C38 . 163.9(4) no
C31 . FE3 . C38 . 153.1(4) no
C32 . FE3 . C38 . 118.8(4) no
C33 . FE3 . C38 . 107.1(4) no
C34 . FE3 . C38 . 126.5(4) no
C30 . FE3 . C39 . 127.7(3) no
C31 . FE3 . C39 . 164.6(3) no
C32 . FE3 . C39 . 154.3(4) no
C33 . FE3 . C39 . 121.4(4) no
C34 . FE3 . C39 . 110.3(4) no
C35 . FE3 . C36 . 39.9(4) no
C35 . FE3 . C37 . 67.5(4) no
C36 . FE3 . C37 . 40.7(4) no
C35 . FE3 . C38 . 68.2(4) no
C36 . FE3 . C38 . 68.7(4) no
C37 . FE3 . C38 . 40.6(4) no
C35 . FE3 . C39 . 40.7(4) no
C36 . FE3 . C39 . 68.0(4) no
C37 . FE3 . C39 . 67.5(4) no
C38 . FE3 . C39 . 40.2(4) no
C40 . FE4 . C41 . 41.0(2) no
C40 . FE4 . C42 . 68.8(3) no
C41 . FE4 . C42 . 40.7(3) no
C40 . FE4 . C43 . 68.2(3) no
C41 . FE4 . C43 . 68.0(3) no
C42 . FE4 . C43 . 40.5(3) no
C40 . FE4 . C44 . 41.2(2) no
C41 . FE4 . C44 . 68.9(3) no
C42 . FE4 . C44 . 68.6(3) no
C43 . FE4 . C44 . 40.2(3) no
C40 . FE4 . C45 . 129.7(4) no
C41 . FE4 . C45 . 108.0(3) no
C42 . FE4 . C45 . 116.4(4) no
C43 . FE4 . C45 . 149.5(4) no
C44 . FE4 . C45 . 169.1(4) no
C40 . FE4 . C46 . 108.3(3) no
C41 . FE4 . C46 . 117.2(4) no
C42 . FE4 . C46 . 149.9(5) no
C43 . FE4 . C46 . 168.4(5) no
C44 . FE4 . C46 . 130.1(4) no
C40 . FE4 . C47 . 116.3(3) no
C41 . FE4 . C47 . 149.0(4) no
C42 . FE4 . C47 . 169.3(4) no
C43 . FE4 . C47 . 130.8(4) no
C44 . FE4 . C47 . 108.4(3) no
C40 . FE4 . C48 . 149.3(3) no
C41 . FE4 . C48 . 169.3(3) no
C42 . FE4 . C48 . 131.4(3) no
C43 . FE4 . C48 . 110.5(3) no
C44 . FE4 . C48 . 117.3(3) no
C40 . FE4 . C49 . 168.7(3) no
C41 . FE4 . C49 . 131.1(3) no
C42 . FE4 . C49 . 110.3(3) no
C43 . FE4 . C49 . 118.9(3) no
C44 . FE4 . C49 . 149.8(4) no
C45 . FE4 . C46 . 41.1(4) no
C45 . FE4 . C47 . 68.5(4) no
C46 . FE4 . C47 . 39.7(4) no
C45 . FE4 . C48 . 67.6(4) no
C46 . FE4 . C48 . 66.4(4) no
C47 . FE4 . C48 . 39.9(4) no
C45 . FE4 . C49 . 39.7(4) no
C46 . FE4 . C49 . 66.4(4) no
C47 . FE4 . C49 . 66.7(3) no
C48 . FE4 . C49 . 39.4(3) no
FE3 . C30 . C31 . 68.1(4) no
FE3 . C30 . C34 . 69.4(4) no
C31 . C30 . C34 . 106.3(6) no
FE3 . C30 . C200 . 127.8(4) no
C31 . C30 . C200 . 126.0(6) no
C34 . C30 . C200 . 127.7(6) no
FE3 . C31 . C30 . 70.5(4) no
FE3 . C31 . C32 . 70.3(4) no
C30 . C31 . C32 . 107.9(7) no
FE3 . C31 . H31 . 124.8(5) no
C30 . C31 . H31 . 126.0(7) no
C32 . C31 . H31 . 126.0(7) no
FE3 . C32 . C31 . 69.1(4) no
FE3 . C32 . C33 . 70.0(5) no
C31 . C32 . C33 . 109.0(7) no
FE3 . C32 . H32 . 127.0(6) no
C31 . C32 . H32 . 125.5(9) no
C33 . C32 . H32 . 125.5(8) no
FE3 . C33 . C32 . 70.2(4) no
FE3 . C33 . C34 . 69.9(4) no
C32 . C33 . C34 . 107.9(7) no
FE3 . C33 . H33 . 125.5(7) no
C32 . C33 . H33 . 126.1(8) no
C34 . C33 . H33 . 126.1(9) no
FE3 . C34 . C30 . 70.3(4) no
FE3 . C34 . C33 . 69.3(4) no
C30 . C34 . C33 . 108.9(7) no
FE3 . C34 . H34 . 126.4(6) no
C30 . C34 . H34 . 125.6(7) no
C33 . C34 . H34 . 125.6(7) no
FE3 . C35 . C36 . 70.4(5) no
FE3 . C35 . C39 . 69.6(5) no
C36 . C35 . C39 . 108.6(9) no
FE3 . C35 . H35 . 125.9(6) no
C36 . C35 . H35 . 125.7(12) no
C39 . C35 . H35 . 125.7(11) no
FE3 . C36 . C35 . 69.8(5) no
FE3 . C36 . C37 . 69.2(5) no
C35 . C36 . C37 . 107.1(9) no
FE3 . C36 . H36 . 126.2(7) no
C35 . C36 . H36 . 126.4(13) no
C37 . C36 . H36 . 126.4(13) no
FE3 . C37 . C36 . 70.1(5) no
FE3 . C37 . C38 . 70.0(5) no
C36 . C37 . C38 . 108.9(8) no
FE3 . C37 . H37 . 125.9(7) no
C36 . C37 . H37 . 125.6(15) no
C38 . C37 . H37 . 125.6(14) no
FE3 . C38 . C37 . 69.3(5) no
FE3 . C38 . C39 . 69.7(5) no
C37 . C38 . C39 . 106.9(9) no
FE3 . C38 . H38 . 126.0(8) no
C37 . C38 . H38 . 126.5(12) no
C39 . C38 . H38 . 126.5(13) no
FE3 . C39 . C35 . 69.7(5) no
FE3 . C39 . C38 . 70.2(5) no
C35 . C39 . C38 . 108.5(9) no
FE3 . C39 . H39 . 126.0(7) no
C35 . C39 . H39 . 125.7(10) no
C38 . C39 . H39 . 125.7(11) no
FE4 . C40 . C41 . 69.4(4) no
FE4 . C40 . C44 . 69.1(3) no
C41 . C40 . C44 . 107.2(5) no
FE4 . C40 . C202 . 124.5(4) no
C41 . C40 . C202 . 127.6(6) no
C44 . C40 . C202 . 125.1(6) no
FE4 . C41 . C40 . 69.6(3) no
FE4 . C41 . C42 . 70.4(4) no
C40 . C41 . C42 . 108.6(6) no
FE4 . C41 . H41 . 125.9(5) no
C40 . C41 . H41 . 125.7(6) no
C42 . C41 . H41 . 125.7(6) no
FE4 . C42 . C41 . 68.9(4) no
FE4 . C42 . C43 . 69.8(4) no
C41 . C42 . C43 . 107.1(6) no
FE4 . C42 . H42 . 126.5(5) no
C41 . C42 . H42 . 126.5(7) no
C43 . C42 . H42 . 126.5(7) no
FE4 . C43 . C42 . 69.7(4) no
FE4 . C43 . C44 . 68.9(4) no
C42 . C43 . C44 . 109.0(6) no
FE4 . C43 . H43 . 127.5(5) no
C42 . C43 . H43 . 125.5(7) no
C44 . C43 . H43 . 125.5(8) no
FE4 . C44 . C40 . 69.7(3) no
FE4 . C44 . C43 . 70.9(4) no
C40 . C44 . C43 . 108.1(6) no
FE4 . C44 . H44 . 125.0(5) no
C40 . C44 . H44 . 126.0(6) no
C43 . C44 . H44 . 126.0(7) no
FE4 . C45 . C46 . 69.3(5) no
FE4 . C45 . C49 . 70.3(5) no
C46 . C45 . C49 . 104.8(9) no
FE4 . C45 . H45 . 124.5(7) no
C46 . C45 . H45 . 127.6(13) no
C49 . C45 . H45 . 127.6(12) no
FE4 . C46 . C45 . 69.6(5) no
FE4 . C46 . C47 . 70.4(5) no
C45 . C46 . C47 . 109.5(9) no
FE4 . C46 . H46 . 126.3(7) no
C45 . C46 . H46 . 125.3(14) no
C47 . C46 . H46 . 125.3(14) no
FE4 . C47 . C46 . 69.9(5) no
FE4 . C47 . C48 . 70.5(5) no
C46 . C47 . C48 . 107.3(9) no
FE4 . C47 . H47 . 124.8(7) no
C46 . C47 . H47 . 126.3(12) no
C48 . C47 . H47 . 126.3(12) no
FE4 . C48 . C47 . 69.6(5) no
FE4 . C48 . C49 . 69.9(5) no
C47 . C48 . C49 . 107.9(9) no
FE4 . C48 . H48 . 126.1(6) no
C47 . C48 . H48 . 126.1(10) no
C49 . C48 . H48 . 126.1(10) no
FE4 . C49 . C45 . 70.0(5) no
FE4 . C49 . C48 . 70.7(5) no
C45 . C49 . C48 . 110.5(8) no
FE4 . C49 . H49 . 126.2(6) no
C45 . C49 . H49 . 124.8(10) no
C48 . C49 . H49 . 124.8(11) no
C30 . C200 . C201 . 120.8(6) no
C30 . C200 . C205 . 120.1(6) no
C201 . C200 . C205 . 119.1(6) no
C200 . C201 . C202 . 121.9(6) no
C200 . C201 . H201 . 119.0(6) no
C202 . C201 . H201 . 119.0(6) no
C40 . C202 . C201 . 121.1(5) no
C40 . C202 . C203 . 120.6(6) no
C201 . C202 . C203 . 118.2(6) no
C202 . C203 . C204 . 120.0(6) no
C202 . C203 . H203 . 120.0(6) no
C204 . C203 . H203 . 120.0(6) no
C203 . C204 . C205 . 121.0(6) no
C203 . C204 . C206 . 119.7(6) no
C205 . C204 . C206 . 119.2(6) no
C200 . C205 . C204 . 119.7(6) no
C200 . C205 . H205 . 120.2(6) no
C204 . C205 . H205 . 120.2(6) no
C204 . C206 . N207 . 178.3(8) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
FE1 . C10 . 2.042(6) no
FE1 . C11 . 2.025(6) no
FE1 . C12 . 2.048(7) no
FE1 . C13 . 2.034(8) no
FE1 . C14 . 2.024(7) no
FE1 . C15 . 2.015(8) no
FE1 . C16 . 2.026(8) no
FE1 . C17 . 2.028(9) no
FE1 . C18 . 1.994(9) no
FE1 . C19 . 2.00(1) no
FE2 . C20 . 2.059(7) no
FE2 . C21 . 2.034(8) no
FE2 . C22 . 2.034(8) no
FE2 . C23 . 2.033(7) no
FE2 . C24 . 2.050(7) no
FE2 . C25 . 2.045(8) no
FE2 . C26 . 2.050(8) no
FE2 . C27 . 2.049(8) no
FE2 . C28 . 2.038(8) no
FE2 . C29 . 2.033(8) no
C10 . C11 . 1.433(8) no
C10 . C14 . 1.405(8) no
C10 . C100 . 1.466(8) yes
C11 . C12 . 1.405(9) no
C11 . H11 . 0.980(7) no
C12 . C13 . 1.40(1) no
C12 . H12 . 0.980(7) no
C13 . C14 . 1.421(9) no
C13 . H13 . 0.980(7) no
C14 . H14 . 0.980(7) no
C15 . C16 . 1.38(1) no
C15 . C19 . 1.41(2) no
C15 . H15 . 0.98(1) no
C16 . C17 . 1.36(1) no
C16 . H16 . 0.980(8) no
C17 . C18 . 1.42(2) no
C17 . H17 . 0.98(1) no
C18 . C19 . 1.38(2) no
C18 . H18 . 0.98(1) no
C19 . H19 . 0.98(1) no
C20 . C21 . 1.453(9) no
C20 . C24 . 1.422(9) no
C20 . C102 . 1.485(8) yes
C21 . C22 . 1.40(1) no
C21 . H21 . 0.980(7) no
C22 . C23 . 1.40(1) no
C22 . H22 . 0.980(7) no
C23 . C24 . 1.422(9) no
C23 . H23 . 0.980(8) no
C24 . H24 . 0.980(7) no
C25 . C26 . 1.41(1) no
C25 . C29 . 1.39(1) no
C25 . H25 . 0.980(7) no
C26 . C27 . 1.42(1) no
C26 . H26 . 0.980(8) no
C27 . C28 . 1.40(1) no
C27 . H27 . 0.980(7) no
C28 . C29 . 1.42(1) no
C28 . H28 . 0.980(8) no
C29 . H29 . 0.980(7) no
C100 . C101 . 1.396(8) no
C100 . C105 . 1.392(8) no
C101 . C102 . 1.375(8) no
C101 . H101 . 0.980(6) no
C102 . C103 . 1.396(8) no
C103 . C104 . 1.394(8) no
C103 . H103 . 0.980(6) no
C104 . C105 . 1.387(8) no
C104 . C106 . 1.451(9) no
C105 . H105 . 0.980(6) no
C106 . N107 . 1.135(8) no
FE3 . C30 . 2.051(6) no
FE3 . C31 . 2.019(7) no
FE3 . C32 . 2.035(7) no
FE3 . C33 . 2.032(8) no
FE3 . C34 . 2.039(7) no
FE3 . C35 . 2.022(8) no
FE3 . C36 . 2.030(9) no
FE3 . C37 . 2.019(8) no
FE3 . C38 . 2.028(8) no
FE3 . C39 . 2.021(8) no
FE4 . C40 . 2.031(6) no
FE4 . C41 . 2.029(6) no
FE4 . C42 . 2.049(6) no
FE4 . C43 . 2.050(6) no
FE4 . C44 . 2.023(6) no
FE4 . C45 . 2.030(8) no
FE4 . C46 . 2.026(8) no
FE4 . C47 . 2.032(8) no
FE4 . C48 . 2.044(8) no
FE4 . C49 . 2.034(7) no
C30 . C31 . 1.439(9) no
C30 . C34 . 1.411(9) no
C30 . C200 . 1.474(8) yes
C31 . C32 . 1.41(1) no
C31 . H31 . 0.980(8) no
C32 . C33 . 1.39(1) no
C32 . H32 . 0.980(8) no
C33 . C34 . 1.42(1) no
C33 . H33 . 0.980(7) no
C34 . H34 . 0.980(8) no
C35 . C36 . 1.38(1) no
C35 . C39 . 1.41(1) no
C35 . H35 . 0.980(9) no
C36 . C37 . 1.41(1) no
C36 . H36 . 0.98(1) no
C37 . C38 . 1.40(1) no
C37 . H37 . 0.980(9) no
C38 . C39 . 1.39(1) no
C38 . H38 . 0.98(1) no
C39 . H39 . 0.98(1) no
C40 . C41 . 1.420(8) no
C40 . C44 . 1.428(8) no
C40 . C202 . 1.475(8) yes
C41 . C42 . 1.419(9) no
C41 . H41 . 0.980(7) no
C42 . C43 . 1.42(1) no
C42 . H42 . 0.980(7) no
C43 . C44 . 1.400(9) no
C43 . H43 . 0.980(7) no
C44 . H44 . 0.980(7) no
C45 . C46 . 1.42(1) no
C45 . C49 . 1.38(1) no
C45 . H45 . 0.98(1) no
C46 . C47 . 1.38(1) no
C46 . H46 . 0.980(9) no
C47 . C48 . 1.39(1) no
C47 . H47 . 0.980(9) no
C48 . C49 . 1.38(1) no
C48 . H48 . 0.980(9) no
C49 . H49 . 0.980(8) no
C200 . C201 . 1.387(8) no
C200 . C205 . 1.382(9) no
C201 . C202 . 1.397(8) no
C201 . H201 . 0.980(6) no
C202 . C203 . 1.386(8) no
C203 . C204 . 1.391(9) no
C203 . H203 . 0.980(6) no
C204 . C205 . 1.386(9) no
C204 . C206 . 1.429(9) no
C205 . H205 . 0.980(6) no
C206 . N207 . 1.142(9) no
