#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:25:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179059 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/21/4302174.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_4302174
loop_
_publ_author_name
'Reena Singh'
'Atanu Banerjee'
'Enrique Colacio'
'Kajal Krishna Rajak'
_publ_section_title
;
Enantiopure Tetranuclear Iron(III) Complexes Using Chiral Reduced Schiff
Base Ligands: Synthesis, Structure, Spectroscopy, Magnetic Properties, and
DFT Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4753
_journal_page_last               4762
_journal_paper_doi               10.1021/ic802206q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C79 H122 Fe4 N6 O15'
_chemical_formula_weight         1619.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.704(5)
_cell_length_b                   28.963(6)
_cell_length_c                   12.929(3)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.14
_cell_volume                     8502(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            93887
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (SADABS;Sheldrik,1997)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.533
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         14989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0490
_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)+(0.0795P)²+13.2334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                13553
_reflns_number_total             14989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802206q_si_002.cif
_cod_data_source_block           2(P21212)
_cod_database_code               4302174
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.53223(19) 0.84646(16) -0.4451(4) 0.0266(10) Uani 1 1 d . . .
C2 C 0.5444(2) 0.85708(19) -0.5484(4) 0.0356(12) Uani 1 1 d . . .
H2 H 0.5646 0.8359 -0.5891 0.043 Uiso 1 1 calc R . .
C3 C 0.5269(3) 0.8983(2) -0.5905(5) 0.0432(14) Uani 1 1 d . . .
H3 H 0.5353 0.9047 -0.6594 0.052 Uiso 1 1 calc R . .
C4 C 0.4969(3) 0.9303(2) -0.5317(5) 0.0510(16) Uani 1 1 d . . .
H4 H 0.4852 0.9582 -0.5607 0.061 Uiso 1 1 calc R . .
C5 C 0.4844(2) 0.92043(18) -0.4280(5) 0.0390(13) Uani 1 1 d . . .
H5 H 0.4647 0.9421 -0.3878 0.047 Uiso 1 1 calc R . .
C6 C 0.5012(2) 0.87824(17) -0.3844(4) 0.0292(11) Uani 1 1 d . . .
C7 C 0.4856(2) 0.86716(17) -0.2753(4) 0.0308(11) Uani 1 1 d . . .
H7A H 0.4678 0.8940 -0.2432 0.037 Uiso 1 1 calc R . .
H7B H 0.4569 0.8423 -0.2743 0.037 Uiso 1 1 calc R . .
C8 C 0.58571(19) 0.88848(15) -0.2083(4) 0.0247(10) Uani 1 1 d . . .
H8A H 0.5941 0.8996 -0.2784 0.030 Uiso 1 1 calc R . .
C9 C 0.6390(2) 0.86263(15) -0.1704(4) 0.0260(10) Uani 1 1 d . . .
H9A H 0.6736 0.8822 -0.1749 0.031 Uiso 1 1 calc R . .
H9B H 0.6336 0.8538 -0.0986 0.031 Uiso 1 1 calc R . .
C10 C 0.5694(2) 0.93026(17) -0.1417(4) 0.0319(11) Uani 1 1 d . . .
H10A H 0.5327 0.9431 -0.1674 0.038 Uiso 1 1 calc R . .
H10B H 0.5624 0.9197 -0.0715 0.038 Uiso 1 1 calc R . .
C11 C 0.6149(2) 0.96839(18) -0.1386(5) 0.0426(14) Uani 1 1 d . . .
H11A H 0.6505 0.9556 -0.1066 0.051 Uiso 1 1 calc R . .
C12 C 0.6319(4) 0.9859(3) -0.2439(7) 0.076(2) Uani 1 1 d . . .
H12A H 0.6610 1.0097 -0.2369 0.113 Uiso 1 1 calc R . .
H12B H 0.5977 0.9982 -0.2779 0.113 Uiso 1 1 calc R . .
H12C H 0.6477 0.9610 -0.2842 0.113 Uiso 1 1 calc R . .
C13 C 0.5943(3) 1.0080(2) -0.0710(7) 0.064(2) Uani 1 1 d . . .
H13A H 0.5836 0.9964 -0.0041 0.096 Uiso 1 1 calc R . .
H13B H 0.5608 1.0226 -0.1024 0.096 Uiso 1 1 calc R . .
H13C H 0.6256 1.0301 -0.0638 0.096 Uiso 1 1 calc R . .
C14 C 0.5249(2) 0.72538(17) -0.1100(4) 0.0314(11) Uani 1 1 d . . .
C15 C 0.5335(2) 0.7146(2) -0.0053(4) 0.0406(13) Uani 1 1 d . . .
H15 H 0.5506 0.7362 0.0387 0.049 Uiso 1 1 calc R . .
C16 C 0.5167(3) 0.6718(2) 0.0330(5) 0.0481(15) Uani 1 1 d . . .
H16 H 0.5228 0.6648 0.1024 0.058 Uiso 1 1 calc R . .
C17 C 0.4913(3) 0.6398(2) -0.0302(6) 0.0534(17) Uani 1 1 d . . .
H17 H 0.4806 0.6111 -0.0043 0.064 Uiso 1 1 calc R . .
C18 C 0.4816(2) 0.65023(19) -0.1327(5) 0.0450(15) Uani 1 1 d . . .
H18 H 0.4640 0.6284 -0.1754 0.054 Uiso 1 1 calc R . .
C19 C 0.4974(2) 0.69245(18) -0.1729(4) 0.0344(12) Uani 1 1 d . . .
C20 C 0.4869(2) 0.70428(18) -0.2846(5) 0.0370(12) Uani 1 1 d . . .
H20A H 0.4703 0.6777 -0.3197 0.044 Uiso 1 1 calc R . .
H20B H 0.4584 0.7292 -0.2888 0.044 Uiso 1 1 calc R . .
C21 C 0.5894(2) 0.68292(16) -0.3363(4) 0.0290(11) Uani 1 1 d . . .
H21A H 0.5936 0.6716 -0.2652 0.035 Uiso 1 1 calc R . .
C22 C 0.6453(2) 0.70821(15) -0.3650(4) 0.0280(10) Uani 1 1 d . . .
H22A H 0.6793 0.6885 -0.3535 0.034 Uiso 1 1 calc R . .
H22B H 0.6444 0.7168 -0.4375 0.034 Uiso 1 1 calc R . .
C23 C 0.5768(2) 0.64130(17) -0.4067(5) 0.0380(12) Uani 1 1 d . . .
H23A H 0.5389 0.6284 -0.3877 0.046 Uiso 1 1 calc R . .
H23B H 0.5737 0.6522 -0.4775 0.046 Uiso 1 1 calc R . .
C24 C 0.6225(3) 0.60296(19) -0.4031(5) 0.0448(14) Uani 1 1 d . . .
H24A H 0.6603 0.6162 -0.4244 0.054 Uiso 1 1 calc R . .
C25 C 0.6304(4) 0.5834(3) -0.2946(6) 0.072(2) Uani 1 1 d . . .
H25A H 0.6405 0.6080 -0.2479 0.107 Uiso 1 1 calc R . .
H25B H 0.6613 0.5608 -0.2950 0.107 Uiso 1 1 calc R . .
H25C H 0.5943 0.5693 -0.2724 0.107 Uiso 1 1 calc R . .
C26 C 0.6067(3) 0.5652(2) -0.4803(7) 0.069(2) Uani 1 1 d . . .
H26A H 0.6028 0.5785 -0.5480 0.103 Uiso 1 1 calc R . .
H26B H 0.5702 0.5511 -0.4604 0.103 Uiso 1 1 calc R . .
H26C H 0.6373 0.5423 -0.4811 0.103 Uiso 1 1 calc R . .
C27 C 0.8844(2) 0.72829(16) -0.0258(4) 0.0290(10) Uani 1 1 d . . .
C28 C 0.9313(2) 0.71185(18) -0.0843(4) 0.0340(11) Uani 1 1 d . . .
H28 H 0.9465 0.7298 -0.1377 0.041 Uiso 1 1 calc R . .
C29 C 0.9555(2) 0.66936(19) -0.0638(5) 0.0437(15) Uani 1 1 d . . .
H29 H 0.9869 0.6588 -0.1034 0.052 Uiso 1 1 calc R . .
C30 C 0.9334(3) 0.64201(18) 0.0157(5) 0.0451(15) Uani 1 1 d . . .
H30 H 0.9493 0.6130 0.0283 0.054 Uiso 1 1 calc R . .
C31 C 0.8882(3) 0.65811(19) 0.0750(5) 0.0409(14) Uani 1 1 d . . .
H31 H 0.8736 0.6400 0.1286 0.049 Uiso 1 1 calc R . .
C32 C 0.8634(2) 0.70185(17) 0.0559(4) 0.0335(12) Uani 1 1 d . . .
C33 C 0.8150(2) 0.71998(19) 0.1239(4) 0.0353(11) Uani 1 1 d . . .
H33A H 0.8030 0.6961 0.1720 0.042 Uiso 1 1 calc R . .
H33B H 0.8297 0.7459 0.1637 0.042 Uiso 1 1 calc R . .
C34 C 0.7355(2) 0.69740(15) 0.0008(4) 0.0261(10) Uani 1 1 d . . .
H34A H 0.7665 0.6816 -0.0385 0.031 Uiso 1 1 calc R . .
C35 C 0.6954(2) 0.72091(16) -0.0747(4) 0.0275(10) Uani 1 1 d . . .
H35A H 0.6810 0.6989 -0.1252 0.033 Uiso 1 1 calc R . .
H35B H 0.6619 0.7341 -0.0388 0.033 Uiso 1 1 calc R . .
C36 C 0.7028(2) 0.66103(17) 0.0657(4) 0.0348(12) Uani 1 1 d . . .
H36A H 0.7257 0.6543 0.1272 0.042 Uiso 1 1 calc R . .
H36B H 0.6653 0.6738 0.0879 0.042 Uiso 1 1 calc R . .
C37 C 0.6916(4) 0.6161(2) 0.0074(6) 0.076(3) Uani 1 1 d . . .
H37A H 0.6781 0.6235 -0.0627 0.092 Uiso 1 1 calc R . .
C38 C 0.6437(4) 0.5881(2) 0.0626(8) 0.091(3) Uani 1 1 d . . .
H38A H 0.6076 0.6053 0.0632 0.137 Uiso 1 1 calc R . .
H38B H 0.6558 0.5819 0.1324 0.137 Uiso 1 1 calc R . .
H38C H 0.6378 0.5594 0.0268 0.137 Uiso 1 1 calc R . .
C39 C 0.7490(6) 0.5877(3) 0.0000(11) 0.170(8) Uani 1 1 d . . .
H39A H 0.7783 0.6054 -0.0360 0.255 Uiso 1 1 calc R . .
H39B H 0.7414 0.5596 -0.0371 0.255 Uiso 1 1 calc R . .
H39C H 0.7628 0.5806 0.0683 0.255 Uiso 1 1 calc R . .
C40 C 0.7282(2) 0.87126(17) 0.0795(4) 0.0321(11) Uani 1 1 d . . .
C41 C 0.6722(3) 0.8883(2) 0.1034(4) 0.0403(13) Uani 1 1 d . . .
H41 H 0.6403 0.8682 0.1036 0.048 Uiso 1 1 calc R . .
C42 C 0.6634(3) 0.9335(2) 0.1261(5) 0.0541(17) Uani 1 1 d . . .
H42 H 0.6256 0.9439 0.1405 0.065 Uiso 1 1 calc R . .
C43 C 0.7100(3) 0.9641(2) 0.1283(5) 0.0581(18) Uani 1 1 d . . .
H43 H 0.7039 0.9951 0.1442 0.070 Uiso 1 1 calc R . .
C44 C 0.7666(3) 0.94790(19) 0.1060(5) 0.0455(14) Uani 1 1 d . . .
H44 H 0.7982 0.9683 0.1067 0.055 Uiso 1 1 calc R . .
C45 C 0.7762(2) 0.90163(17) 0.0830(4) 0.0330(11) Uani 1 1 d . . .
C46 C 0.8368(2) 0.88389(18) 0.0632(4) 0.0312(11) Uani 1 1 d . . .
H46A H 0.8645 0.9094 0.0645 0.037 Uiso 1 1 calc R . .
H46B H 0.8478 0.8625 0.1176 0.037 Uiso 1 1 calc R . .
C47 C 0.8281(2) 0.88966(16) -0.1289(4) 0.0245(10) Uani 1 1 d . . .
H47A H 0.7924 0.9075 -0.1143 0.029 Uiso 1 1 calc R . .
C48 C 0.8145(2) 0.85730(16) -0.2171(4) 0.0244(10) Uani 1 1 d . . .
H48A H 0.7992 0.8744 -0.2757 0.029 Uiso 1 1 calc R . .
H48B H 0.8499 0.8412 -0.2387 0.029 Uiso 1 1 calc R . .
C49 C 0.8776(2) 0.92385(18) -0.1525(4) 0.0330(11) Uani 1 1 d . . .
H49A H 0.9134 0.9066 -0.1660 0.040 Uiso 1 1 calc R . .
H49B H 0.8843 0.9427 -0.0916 0.040 Uiso 1 1 calc R . .
C50 C 0.8657(2) 0.95598(18) -0.2450(4) 0.0365(12) Uani 1 1 d . . .
H50A H 0.8629 0.9368 -0.3072 0.044 Uiso 1 1 calc R . .
C51 C 0.8085(3) 0.9822(2) -0.2343(6) 0.0612(19) Uani 1 1 d . . .
H51A H 0.8030 1.0016 -0.2936 0.092 Uiso 1 1 calc R . .
H51B H 0.8098 1.0009 -0.1730 0.092 Uiso 1 1 calc R . .
H51C H 0.7764 0.9608 -0.2293 0.092 Uiso 1 1 calc R . .
C52 C 0.9188(3) 0.9884(2) -0.2583(5) 0.0613(19) Uani 1 1 d . . .
H52A H 0.9119 1.0087 -0.3158 0.092 Uiso 1 1 calc R . .
H52B H 0.9536 0.9705 -0.2709 0.092 Uiso 1 1 calc R . .
H52C H 0.9240 1.0063 -0.1965 0.092 Uiso 1 1 calc R . .
C53 C 0.8826(2) 0.85134(18) -0.5111(5) 0.0417(14) Uani 1 1 d . . .
C54 C 0.9238(3) 0.8780(2) -0.4576(6) 0.0603(19) Uani 1 1 d . . .
H54 H 0.9390 0.8677 -0.3948 0.072 Uiso 1 1 calc R . .
C55 C 0.9423(3) 0.9205(3) -0.4992(9) 0.084(3) Uani 1 1 d . . .
H55 H 0.9697 0.9384 -0.4639 0.101 Uiso 1 1 calc R . .
C56 C 0.9195(4) 0.9359(3) -0.5931(9) 0.088(3) Uani 1 1 d . . .
H56 H 0.9321 0.9638 -0.6210 0.106 Uiso 1 1 calc R . .
C57 C 0.8789(3) 0.9100(2) -0.6436(6) 0.064(2) Uani 1 1 d . . .
H57 H 0.8634 0.9210 -0.7055 0.076 Uiso 1 1 calc R . .
C58 C 0.8596(3) 0.86771(18) -0.6057(5) 0.0428(14) Uani 1 1 d . . .
C59 C 0.8128(3) 0.84114(19) -0.6604(4) 0.0405(14) Uani 1 1 d . . .
H59A H 0.7976 0.8593 -0.7174 0.049 Uiso 1 1 calc R . .
H59B H 0.8294 0.8129 -0.6885 0.049 Uiso 1 1 calc R . .
C60 C 0.7387(2) 0.86947(15) -0.5321(4) 0.0273(10) Uani 1 1 d . . .
H60A H 0.7709 0.8854 -0.4963 0.033 Uiso 1 1 calc R . .
C61 C 0.6991(2) 0.84842(16) -0.4507(4) 0.0279(10) Uani 1 1 d . . .
H61A H 0.6856 0.8720 -0.4030 0.033 Uiso 1 1 calc R . .
H61B H 0.6650 0.8343 -0.4829 0.033 Uiso 1 1 calc R . .
C62 C 0.7068(3) 0.90512(17) -0.5992(4) 0.0372(12) Uani 1 1 d . . .
H62A H 0.6701 0.8920 -0.6237 0.045 Uiso 1 1 calc R . .
H62B H 0.7309 0.9122 -0.6591 0.045 Uiso 1 1 calc R . .
C63 C 0.6939(4) 0.9499(2) -0.5398(6) 0.074(3) Uani 1 1 d . . .
H63A H 0.6767 0.9417 -0.4727 0.089 Uiso 1 1 calc R . .
C64 C 0.7506(6) 0.9769(3) -0.5206(13) 0.190(9) Uani 1 1 d . . .
H64A H 0.7417 1.0045 -0.4826 0.286 Uiso 1 1 calc R . .
H64B H 0.7683 0.9849 -0.5856 0.286 Uiso 1 1 calc R . .
H64C H 0.7775 0.9582 -0.4814 0.286 Uiso 1 1 calc R . .
C65 C 0.6514(3) 0.9791(2) -0.5957(8) 0.086(3) Uani 1 1 d . . .
H65A H 0.6442 1.0068 -0.5568 0.129 Uiso 1 1 calc R . .
H65B H 0.6152 0.9626 -0.6046 0.129 Uiso 1 1 calc R . .
H65C H 0.6673 0.9871 -0.6623 0.129 Uiso 1 1 calc R . .
C66 C 0.7588(2) 0.69268(16) -0.5979(4) 0.0298(11) Uani 1 1 d . . .
C67 C 0.7088(3) 0.66808(18) -0.6292(4) 0.0382(12) Uani 1 1 d . . .
H67 H 0.6723 0.6825 -0.6286 0.046 Uiso 1 1 calc R . .
C68 C 0.7130(3) 0.6226(2) -0.6610(4) 0.0488(15) Uani 1 1 d . . .
H68 H 0.6796 0.6069 -0.6832 0.059 Uiso 1 1 calc R . .
C69 C 0.7672(3) 0.6003(2) -0.6597(5) 0.0529(17) Uani 1 1 d . . .
H69 H 0.7699 0.5695 -0.6796 0.063 Uiso 1 1 calc R . .
C70 C 0.8171(3) 0.62389(18) -0.6290(4) 0.0407(13) Uani 1 1 d . . .
H70 H 0.8534 0.6090 -0.6290 0.049 Uiso 1 1 calc R . .
C71 C 0.8135(2) 0.66985(17) -0.5980(4) 0.0312(11) Uani 1 1 d . . .
C72 C 0.8675(2) 0.69501(17) -0.5607(4) 0.0308(11) Uani 1 1 d . . .
H72A H 0.9001 0.6735 -0.5555 0.037 Uiso 1 1 calc R . .
H72B H 0.8782 0.7186 -0.6106 0.037 Uiso 1 1 calc R . .
C73 C 0.8360(2) 0.68463(15) -0.3781(4) 0.0242(10) Uani 1 1 d . . .
H73A H 0.8007 0.6692 -0.4046 0.029 Uiso 1 1 calc R . .
C74 C 0.8173(2) 0.71568(16) -0.2905(3) 0.0262(10) Uani 1 1 d . . .
H74A H 0.7975 0.6978 -0.2373 0.031 Uiso 1 1 calc R . .
H74B H 0.8514 0.7305 -0.2600 0.031 Uiso 1 1 calc R . .
C75 C 0.8796(2) 0.64725(16) -0.3445(4) 0.0287(10) Uani 1 1 d . . .
H75A H 0.8895 0.6285 -0.4041 0.034 Uiso 1 1 calc R . .
H75B H 0.9154 0.6620 -0.3205 0.034 Uiso 1 1 calc R . .
C76 C 0.8563(2) 0.61578(17) -0.2588(4) 0.0346(11) Uani 1 1 d . . .
H76A H 0.8504 0.6345 -0.1966 0.042 Uiso 1 1 calc R . .
C77 C 0.7974(3) 0.5948(2) -0.2887(5) 0.0508(16) Uani 1 1 d . . .
H77A H 0.7836 0.5754 -0.2336 0.076 Uiso 1 1 calc R . .
H77B H 0.8020 0.5768 -0.3504 0.076 Uiso 1 1 calc R . .
H77C H 0.7694 0.6191 -0.3009 0.076 Uiso 1 1 calc R . .
C78 C 0.9004(2) 0.57797(18) -0.2336(5) 0.0389(12) Uani 1 1 d . . .
H78A H 0.9373 0.5917 -0.2142 0.058 Uiso 1 1 calc R . .
H78B H 0.9061 0.5588 -0.2933 0.058 Uiso 1 1 calc R . .
H78C H 0.8858 0.5596 -0.1774 0.058 Uiso 1 1 calc R . .
C79 C 0.6381(3) 0.7748(3) 0.2463(9) 0.099(3) Uani 1 1 d . . .
H79A H 0.6184 0.7999 0.2805 0.149 Uiso 1 1 calc R . .
H79B H 0.6338 0.7472 0.2866 0.149 Uiso 1 1 calc R . .
H79C H 0.6211 0.7702 0.1792 0.149 Uiso 1 1 calc R . .
N1 N 0.53815(16) 0.85316(13) -0.2155(3) 0.0251(8) Uani 1 1 d . . .
H1A H 0.5256 0.8479 -0.1497 0.030 Uiso 1 1 calc R . .
N2 N 0.54210(16) 0.71843(14) -0.3377(3) 0.0284(9) Uani 1 1 d . . .
H2A H 0.5328 0.7236 -0.4052 0.034 Uiso 1 1 calc R . .
N3 N 0.76361(18) 0.73484(13) 0.0626(3) 0.0266(9) Uani 1 1 d . . .
H3A H 0.7360 0.7449 0.1085 0.032 Uiso 1 1 calc R . .
N4 N 0.84031(17) 0.86037(12) -0.0379(3) 0.0243(8) Uani 1 1 d . . .
H4A H 0.8783 0.8508 -0.0446 0.029 Uiso 1 1 calc R . .
N5 N 0.76436(18) 0.82965(14) -0.5881(3) 0.0271(9) Uani 1 1 d . . .
H5A H 0.7349 0.8169 -0.6264 0.032 Uiso 1 1 calc R . .
N6 N 0.85733(16) 0.71666(13) -0.4591(3) 0.0257(8) Uani 1 1 d . . .
H6A H 0.8923 0.7285 -0.4372 0.031 Uiso 1 1 calc R . .
O1 O 0.54802(15) 0.80579(11) -0.4067(3) 0.0311(8) Uani 1 1 d . . .
O2 O 0.64664(13) 0.82319(10) -0.2316(2) 0.0221(6) Uani 1 1 d . . .
O3 O 0.54118(15) 0.76620(11) -0.1460(3) 0.0320(8) Uani 1 1 d . . .
O4 O 0.64913(14) 0.74818(10) -0.3023(2) 0.0252(7) Uani 1 1 d . . .
O5 O 0.86169(14) 0.76996(10) -0.0471(3) 0.0308(7) Uani 1 1 d . . .
O6 O 0.72805(13) 0.75632(10) -0.1248(2) 0.0214(6) Uani 1 1 d . . .
O7 O 0.73587(15) 0.82673(11) 0.0593(3) 0.0308(8) Uani 1 1 d . . .
O8 O 0.77218(13) 0.82549(10) -0.1810(2) 0.0212(6) Uani 1 1 d . . .
O9 O 0.86623(15) 0.81024(11) -0.4722(3) 0.0357(8) Uani 1 1 d . . .
O10 O 0.73265(14) 0.81466(11) -0.3974(2) 0.0236(7) Uani 1 1 d . . .
O11 O 0.75371(15) 0.73709(11) -0.5703(3) 0.0296(8) Uani 1 1 d . . .
O12 O 0.77867(14) 0.74918(10) -0.3315(2) 0.0229(7) Uani 1 1 d . . .
O13 O 0.6933(3) 0.7845(3) 0.2366(5) 0.116(3) Uani 1 1 d . . .
H13D H 0.7285 0.7975 0.2500 0.139 Uiso 1 1 d R . .
O14 O 0.93820(17) 0.98793(13) 0.1221(5) 0.0775(19) Uani 1 1 d . . .
H14A H 0.9224 1.0149 0.1427 0.093 Uiso 1 1 d R . .
H14B H 0.9775 0.9852 0.1154 0.093 Uiso 1 1 d R . .
O15 O 0.9887(4) 0.7660(3) -0.4045(13) 0.268(9) Uani 1 1 d . . .
H15A H 1.0066 0.7513 -0.4573 0.322 Uiso 1 1 d R . .
H15B H 1.0058 0.7909 -0.3755 0.322 Uiso 1 1 d R . .
Fe1 Fe 0.57654(3) 0.78533(2) -0.27353(5) 0.02171(15) Uani 1 1 d . . .
Fe2 Fe 0.71758(3) 0.78603(2) -0.26159(4) 0.01785(14) Uani 1 1 d . . .
Fe3 Fe 0.78387(3) 0.79517(2) -0.04319(5) 0.02094(14) Uani 1 1 d . . .
Fe4 Fe 0.79287(3) 0.77619(2) -0.47179(5) 0.02111(14) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 120.0(5) . . ?
O1 C1 C6 120.6(5) . . ?
C2 C1 C6 119.4(5) . . ?
C3 C2 C1 121.0(5) . . ?
C2 C3 C4 120.6(6) . . ?
C3 C4 C5 119.4(5) . . ?
C6 C5 C4 120.6(6) . . ?
C5 C6 C1 119.0(5) . . ?
C5 C6 C7 120.3(5) . . ?
C1 C6 C7 120.6(4) . . ?
N1 C7 C6 111.2(4) . . ?
N1 C8 C9 105.1(4) . . ?
N1 C8 C10 113.7(4) . . ?
C9 C8 C10 113.9(4) . . ?
O2 C9 C8 108.7(4) . . ?
C11 C10 C8 115.2(4) . . ?
C12 C11 C10 113.4(5) . . ?
C12 C11 C13 110.2(6) . . ?
C10 C11 C13 110.9(5) . . ?
O3 C14 C19 121.9(5) . . ?
O3 C14 C15 120.0(5) . . ?
C19 C14 C15 118.1(5) . . ?
C16 C15 C14 120.3(6) . . ?
C17 C16 C15 120.6(6) . . ?
C16 C17 C18 119.8(6) . . ?
C17 C18 C19 121.1(6) . . ?
C18 C19 C14 120.2(6) . . ?
C18 C19 C20 121.6(5) . . ?
C14 C19 C20 118.3(5) . . ?
N2 C20 C19 111.8(4) . . ?
N2 C21 C22 105.6(4) . . ?
N2 C21 C23 113.6(4) . . ?
C22 C21 C23 113.0(4) . . ?
O4 C22 C21 107.8(4) . . ?
C24 C23 C21 115.2(4) . . ?
C23 C24 C26 110.1(5) . . ?
C23 C24 C25 112.3(5) . . ?
C26 C24 C25 111.4(6) . . ?
O5 C27 C32 121.3(5) . . ?
O5 C27 C28 119.4(5) . . ?
C32 C27 C28 119.2(4) . . ?
C29 C28 C27 120.5(5) . . ?
C28 C29 C30 120.6(6) . . ?
C31 C30 C29 119.5(5) . . ?
C30 C31 C32 120.7(6) . . ?
C27 C32 C31 119.5(5) . . ?
C27 C32 C33 120.2(4) . . ?
C31 C32 C33 120.3(5) . . ?
N3 C33 C32 111.5(4) . . ?
N3 C34 C35 106.2(4) . . ?
N3 C34 C36 114.4(4) . . ?
C35 C34 C36 111.9(4) . . ?
O6 C35 C34 107.9(4) . . ?
C37 C36 C34 113.3(5) . . ?
C36 C37 C38 109.9(7) . . ?
C36 C37 C39 110.2(7) . . ?
C38 C37 C39 110.1(6) . . ?
O7 C40 C41 120.4(5) . . ?
O7 C40 C45 121.0(5) . . ?
C41 C40 C45 118.5(5) . . ?
C42 C41 C40 121.5(6) . . ?
C41 C42 C43 120.8(6) . . ?
C42 C43 C44 118.9(5) . . ?
C45 C44 C43 120.9(6) . . ?
C44 C45 C40 119.4(5) . . ?
C44 C45 C46 120.9(5) . . ?
C40 C45 C46 119.7(4) . . ?
N4 C46 C45 111.1(4) . . ?
N4 C47 C48 106.5(4) . . ?
N4 C47 C49 113.2(4) . . ?
C48 C47 C49 113.7(4) . . ?
O8 C48 C47 107.2(4) . . ?
C47 C49 C50 114.7(4) . . ?
C51 C50 C52 112.1(5) . . ?
C51 C50 C49 112.5(5) . . ?
C52 C50 C49 108.6(5) . . ?
O9 C53 C54 119.2(6) . . ?
O9 C53 C58 121.3(5) . . ?
C54 C53 C58 119.5(6) . . ?
C53 C54 C55 119.5(8) . . ?
C56 C55 C54 120.2(8) . . ?
C57 C56 C55 119.7(8) . . ?
C56 C57 C58 122.1(9) . . ?
C57 C58 C53 119.0(7) . . ?
C57 C58 C59 120.8(7) . . ?
C53 C58 C59 120.0(5) . . ?
N5 C59 C58 110.3(5) . . ?
N5 C60 C61 105.1(4) . . ?
N5 C60 C62 115.8(4) . . ?
C61 C60 C62 112.6(4) . . ?
O10 C61 C60 107.3(4) . . ?
C60 C62 C63 112.2(5) . . ?
C65 C63 C64 109.7(6) . . ?
C65 C63 C62 111.5(7) . . ?
C64 C63 C62 110.6(7) . . ?
O11 C66 C67 119.7(5) . . ?
O11 C66 C71 121.9(5) . . ?
C67 C66 C71 118.4(4) . . ?
C68 C67 C66 121.0(6) . . ?
C67 C68 C69 120.0(6) . . ?
C70 C69 C68 120.0(5) . . ?
C69 C70 C71 120.4(5) . . ?
C70 C71 C66 120.2(5) . . ?
C70 C71 C72 120.4(5) . . ?
C66 C71 C72 119.4(4) . . ?
N6 C72 C71 111.3(4) . . ?
N6 C73 C74 104.5(4) . . ?
N6 C73 C75 115.6(4) . . ?
C74 C73 C75 113.0(4) . . ?
O12 C74 C73 107.7(4) . . ?
C76 C75 C73 113.8(4) . . ?
C77 C76 C78 110.3(4) . . ?
C77 C76 C75 111.0(5) . . ?
C78 C76 C75 110.9(4) . . ?
C7 N1 C8 115.4(4) . . ?
C7 N1 Fe1 111.9(3) . . ?
C8 N1 Fe1 109.6(2) . . ?
C20 N2 C21 114.4(4) . . ?
C20 N2 Fe1 111.1(3) . . ?
C21 N2 Fe1 109.9(3) . . ?
C33 N3 C34 114.4(4) . . ?
C33 N3 Fe3 112.9(3) . . ?
C34 N3 Fe3 108.9(3) . . ?
C46 N4 C47 115.5(3) . . ?
C46 N4 Fe3 112.2(3) . . ?
C47 N4 Fe3 110.2(3) . . ?
C60 N5 C59 115.2(4) . . ?
C60 N5 Fe4 108.8(3) . . ?
C59 N5 Fe4 111.2(3) . . ?
C72 N6 C73 114.5(4) . . ?
C72 N6 Fe4 111.1(3) . . ?
C73 N6 Fe4 108.4(3) . . ?
C1 O1 Fe1 134.1(3) . . ?
C9 O2 Fe2 131.0(3) . . ?
C9 O2 Fe1 120.0(3) . . ?
Fe2 O2 Fe1 107.22(13) . . ?
C14 O3 Fe1 132.7(3) . . ?
C22 O4 Fe2 130.9(3) . . ?
C22 O4 Fe1 119.7(3) . . ?
Fe2 O4 Fe1 107.46(14) . . ?
C27 O5 Fe3 133.9(3) . . ?
C35 O6 Fe2 131.1(3) . . ?
C35 O6 Fe3 119.8(3) . . ?
Fe2 O6 Fe3 107.65(13) . . ?
C40 O7 Fe3 131.7(3) . . ?
C48 O8 Fe2 128.9(3) . . ?
C48 O8 Fe3 119.4(3) . . ?
Fe2 O8 Fe3 107.32(13) . . ?
C53 O9 Fe4 133.6(3) . . ?
C61 O10 Fe2 129.0(3) . . ?
C61 O10 Fe4 121.0(3) . . ?
Fe2 O10 Fe4 108.12(14) . . ?
C66 O11 Fe4 134.6(3) . . ?
C74 O12 Fe2 129.7(3) . . ?
C74 O12 Fe4 120.6(3) . . ?
Fe2 O12 Fe4 108.50(13) . . ?
O3 Fe1 O1 135.63(15) . . ?
O3 Fe1 O4 110.44(14) . . ?
O1 Fe1 O4 105.98(14) . . ?
O3 Fe1 O2 104.97(14) . . ?
O1 Fe1 O2 109.79(14) . . ?
O4 Fe1 O2 72.01(12) . . ?
O3 Fe1 N2 85.55(15) . . ?
O1 Fe1 N2 79.58(15) . . ?
O4 Fe1 N2 75.81(13) . . ?
O2 Fe1 N2 147.81(13) . . ?
O3 Fe1 N1 78.79(14) . . ?
O1 Fe1 N1 84.29(15) . . ?
O4 Fe1 N1 147.12(13) . . ?
O2 Fe1 N1 75.12(12) . . ?
N2 Fe1 N1 137.07(14) . . ?
O12 Fe2 O10 72.38(12) . . ?
O12 Fe2 O4 97.54(13) . . ?
O10 Fe2 O4 97.64(13) . . ?
O12 Fe2 O2 163.60(13) . . ?
O10 Fe2 O2 94.99(13) . . ?
O4 Fe2 O2 73.31(12) . . ?
O12 Fe2 O6 95.13(12) . . ?
O10 Fe2 O6 163.10(13) . . ?
O4 Fe2 O6 95.22(13) . . ?
O2 Fe2 O6 99.18(13) . . ?
O12 Fe2 O8 96.50(13) . . ?
O10 Fe2 O8 96.74(13) . . ?
O4 Fe2 O8 162.37(13) . . ?
O2 Fe2 O8 95.33(13) . . ?
O6 Fe2 O8 72.90(12) . . ?
O5 Fe3 O7 135.69(15) . . ?
O5 Fe3 O6 110.94(13) . . ?
O7 Fe3 O6 105.63(14) . . ?
O5 Fe3 O8 105.44(14) . . ?
O7 Fe3 O8 109.00(14) . . ?
O6 Fe3 O8 72.12(12) . . ?
O5 Fe3 N3 84.78(14) . . ?
O7 Fe3 N3 80.64(14) . . ?
O6 Fe3 N3 75.87(13) . . ?
O8 Fe3 N3 147.97(13) . . ?
O5 Fe3 N4 78.35(14) . . ?
O7 Fe3 N4 84.55(14) . . ?
O6 Fe3 N4 146.97(13) . . ?
O8 Fe3 N4 74.85(13) . . ?
N3 Fe3 N4 137.16(14) . . ?
O11 Fe4 O9 134.14(16) . . ?
O11 Fe4 O12 107.21(14) . . ?
O9 Fe4 O12 109.88(15) . . ?
O11 Fe4 O10 109.22(14) . . ?
O9 Fe4 O10 107.71(14) . . ?
O12 Fe4 O10 70.94(12) . . ?
O11 Fe4 N5 80.19(14) . . ?
O9 Fe4 N5 83.99(15) . . ?
O12 Fe4 N5 145.79(13) . . ?
O10 Fe4 N5 75.09(13) . . ?
O11 Fe4 N6 84.18(14) . . ?
O9 Fe4 N6 80.34(14) . . ?
O12 Fe4 N6 75.00(13) . . ?
O10 Fe4 N6 145.73(13) . . ?
N5 Fe4 N6 139.14(14) . . ?
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
C1 O1 1.328(6) . ?
C1 C2 1.397(7) . ?
C1 C6 1.400(7) . ?
C2 C3 1.371(8) . ?
C3 C4 1.377(9) . ?
C4 C5 1.400(9) . ?
C5 C6 1.399(7) . ?
C6 C7 1.489(7) . ?
C7 N1 1.479(6) . ?
C8 N1 1.490(6) . ?
C8 C9 1.505(6) . ?
C8 C10 1.531(6) . ?
C9 O2 1.401(5) . ?
C10 C11 1.513(7) . ?
C11 C12 1.503(10) . ?
C11 C13 1.516(8) . ?
C14 O3 1.324(6) . ?
C14 C19 1.400(7) . ?
C14 C15 1.403(8) . ?
C15 C16 1.389(8) . ?
C16 C17 1.362(9) . ?
C17 C18 1.376(10) . ?
C18 C19 1.376(8) . ?
C19 C20 1.504(8) . ?
C20 N2 1.487(6) . ?
C21 N2 1.487(6) . ?
C21 C22 1.512(6) . ?
C21 C23 1.538(6) . ?
C22 O4 1.416(5) . ?
C23 C24 1.521(8) . ?
C24 C26 1.523(8) . ?
C24 C25 1.523(10) . ?
C27 O5 1.341(5) . ?
C27 C32 1.389(7) . ?
C27 C28 1.391(7) . ?
C28 C29 1.373(7) . ?
C29 C30 1.391(9) . ?
C30 C31 1.362(9) . ?
C31 C32 1.408(7) . ?
C32 C33 1.502(8) . ?
C33 N3 1.474(6) . ?
C34 N3 1.490(6) . ?
C34 C35 1.499(7) . ?
C34 C36 1.538(6) . ?
C35 O6 1.422(5) . ?
C36 C37 1.524(8) . ?
C37 C38 1.534(11) . ?
C37 C39 1.543(15) . ?
C40 O7 1.328(6) . ?
C40 C41 1.399(7) . ?
C40 C45 1.400(8) . ?
C41 C42 1.355(8) . ?
C42 C43 1.383(10) . ?
C43 C44 1.396(9) . ?
C44 C45 1.390(7) . ?
C45 C46 1.493(7) . ?
C46 N4 1.476(6) . ?
C47 N4 1.477(6) . ?
C47 C48 1.508(6) . ?
C47 C49 1.528(7) . ?
C48 O8 1.411(5) . ?
C49 C50 1.539(7) . ?
C50 C51 1.510(9) . ?
C50 C52 1.538(8) . ?
C53 O9 1.345(6) . ?
C53 C54 1.396(9) . ?
C53 C58 1.411(9) . ?
C54 C55 1.409(11) . ?
C55 C56 1.392(14) . ?
C56 C57 1.356(12) . ?
C57 C58 1.391(8) . ?
C58 C59 1.490(9) . ?
C59 N5 1.482(6) . ?
C60 N5 1.481(6) . ?
C60 C61 1.513(7) . ?
C60 C62 1.530(6) . ?
C61 O10 1.418(5) . ?
C62 C63 1.535(8) . ?
C63 C65 1.472(10) . ?
C63 C64 1.527(15) . ?
C66 O11 1.340(6) . ?
C66 C67 1.400(8) . ?
C66 C71 1.406(7) . ?
C67 C68 1.383(8) . ?
C68 C69 1.389(10) . ?
C69 C70 1.381(9) . ?
C70 C71 1.392(7) . ?
C71 C72 1.506(7) . ?
C72 N6 1.474(6) . ?
C73 N6 1.481(6) . ?
C73 C74 1.507(6) . ?
C73 C75 1.530(6) . ?
C74 O12 1.411(5) . ?
C75 C76 1.528(7) . ?
C76 C77 1.517(8) . ?
C76 C78 1.521(7) . ?
C79 O13 1.289(10) . ?
N1 Fe1 2.276(4) . ?
N2 Fe1 2.248(4) . ?
N3 Fe3 2.266(4) . ?
N4 Fe3 2.283(4) . ?
N5 Fe4 2.254(4) . ?
N6 Fe4 2.268(4) . ?
O1 Fe1 1.932(3) . ?
O2 Fe2 1.975(3) . ?
O2 Fe1 2.007(3) . ?
O3 Fe1 1.915(3) . ?
O4 Fe2 1.973(3) . ?
O4 Fe1 2.003(3) . ?
O5 Fe3 1.913(3) . ?
O6 Fe2 1.981(3) . ?
O6 Fe3 1.996(3) . ?
O7 Fe3 1.944(3) . ?
O8 Fe2 1.982(3) . ?
O8 Fe3 2.003(3) . ?
O9 Fe4 1.936(3) . ?
O10 Fe2 1.972(3) . ?
O10 Fe4 2.009(3) . ?
O11 Fe4 1.922(3) . ?
O12 Fe2 1.970(3) . ?
O12 Fe4 2.002(3) . ?
