#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:56:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179085 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/47/4304712.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_4304712
loop_
_publ_author_name
'Nicoleta Muresan'
'Connie C. Lu'
'Meenakshi Ghosh'
'Jonas C. Peters'
'Megumi Abe'
'Lawrence M. Henling'
'Thomas Weyhermöller'
'Eckhard Bill'
'Karl Wieghardt'
_publ_section_title
;
Bis(α-diimine)iron Complexes: Electronic Structure Determination by
Spectroscopy and Broken Symmetry Density Functional Theoretical Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4579
_journal_page_last               4590
_journal_paper_doi               10.1021/ic7022693
_journal_volume                  47
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C44 H48 Fe N4'
_chemical_formula_weight         688.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 96.481(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1374(3)
_cell_length_b                   13.7276(3)
_cell_length_c                   19.2999(5)
_cell_measurement_temperature    120(2)
_cell_volume                     3721.64(15)
_computing_cell_refinement       'Bruker AXS Collect Software'
_computing_data_collection       'Bruker AXS Collect Software'
_computing_data_reduction        'Bruker AXS Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
'2047 images at 0.5 deg.stepwise rotation in omega and phi, 30 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            110059
_diffrn_reflns_theta_full        33.50
_diffrn_reflns_theta_max         33.50
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.8026
_exptl_absorpt_correction_T_min  0.6291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2006/1, Bruker AXS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.036(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1029
_refine_ls_number_reflns         29054
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0512
_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)+(0.0428P)²+1.5003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                26787
_reflns_number_total             29054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7022693-file003_3.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304712
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
Fe1 Fe 0.219515(18) 0.37390(2) 0.139064(12) 0.02497(5) Uani 1 1 d . . .
N101 N 0.16187(10) 0.41347(13) 0.04246(7) 0.0251(2) Uani 1 1 d . A .
C102 C 0.20490(12) 0.36505(15) -0.00523(8) 0.0254(3) Uani 1 1 d . . .
C103 C 0.20810(13) 0.37330(17) -0.08445(9) 0.0312(3) Uani 1 1 d . A .
C104 C 0.15602(16) 0.27866(19) -0.11620(10) 0.0363(4) Uani 1 1 d . . .
H10A H 0.0933 0.2706 -0.0988 0.044 Uiso 1 1 calc R A .
H10B H 0.1467 0.2819 -0.1678 0.044 Uiso 1 1 calc R . .
C105 C 0.22317(17) 0.19447(17) -0.09131(11) 0.0369(4) Uani 1 1 d . A .
H10C H 0.2456 0.1595 -0.1313 0.044 Uiso 1 1 calc R . .
H10D H 0.1915 0.1476 -0.0625 0.044 Uiso 1 1 calc R . .
C106 C 0.30763(14) 0.24801(16) -0.04681(9) 0.0313(4) Uani 1 1 d . . .
H106 H 0.3680 0.2099 -0.0374 0.038 Uiso 1 1 calc R A .
C107 C 0.26702(12) 0.28868(14) 0.01738(8) 0.0246(3) Uani 1 1 d . A .
N108 N 0.28395(10) 0.27098(12) 0.08612(7) 0.0234(2) Uani 1 1 d . A .
C109 C 0.17753(19) 0.4677(2) -0.12073(12) 0.0426(5) Uani 1 1 d . . .
H10E H 0.1833 0.4618 -0.1707 0.064 Uiso 1 1 calc R A .
H10F H 0.2183 0.5208 -0.1010 0.064 Uiso 1 1 calc R . .
H10G H 0.1112 0.4815 -0.1140 0.064 Uiso 1 1 calc R . .
C110 C 0.31485(15) 0.34406(17) -0.08784(10) 0.0339(4) Uani 1 1 d . A .
C111 C 0.34056(19) 0.3285(2) -0.16282(11) 0.0457(6) Uani 1 1 d . . .
H11A H 0.2956 0.2824 -0.1874 0.068 Uiso 1 1 calc R A .
H11B H 0.4053 0.3023 -0.1609 0.068 Uiso 1 1 calc R . .
H11C H 0.3371 0.3909 -0.1877 0.068 Uiso 1 1 calc R . .
C112 C 0.38612(16) 0.4157(2) -0.05103(12) 0.0413(5) Uani 1 1 d . . .
H11D H 0.3712 0.4263 -0.0032 0.062 Uiso 1 1 calc R A .
H11E H 0.3824 0.4778 -0.0763 0.062 Uiso 1 1 calc R . .
H11F H 0.4506 0.3890 -0.0499 0.062 Uiso 1 1 calc R . .
C113 C 0.09426(13) 0.48791(15) 0.02182(9) 0.0268(3) Uani 1 1 d . . .
C114 C 0.11418(17) 0.58390(16) 0.04184(11) 0.0346(4) Uani 1 1 d . A .
H114 H 0.1723 0.5993 0.0693 0.042 Uiso 1 1 calc R . .
C115 C 0.0488(2) 0.65742(19) 0.02148(13) 0.0450(6) Uani 1 1 d . . .
H115 H 0.0630 0.7229 0.0349 0.054 Uiso 1 1 calc R A .
C116 C -0.0369(2) 0.6360(2) -0.01821(14) 0.0497(7) Uani 1 1 d . A .
H116 H -0.0807 0.6865 -0.0326 0.060 Uiso 1 1 calc R . .
C117 C -0.05757(17) 0.5406(2) -0.03649(14) 0.0478(6) Uani 1 1 d . . .
H117 H -0.1167 0.5254 -0.0627 0.057 Uiso 1 1 calc R A .
C118 C 0.00708(15) 0.46579(19) -0.01704(12) 0.0371(4) Uani 1 1 d . A .
H118 H -0.0079 0.4004 -0.0301 0.045 Uiso 1 1 calc R . .
C119 C 0.33838(12) 0.19129(13) 0.11391(9) 0.0230(3) Uani 1 1 d . . .
C120 C 0.39115(14) 0.20270(16) 0.17947(10) 0.0310(4) Uani 1 1 d . A .
H120 H 0.3919 0.2641 0.2023 0.037 Uiso 1 1 calc R . .
C121 C 0.44231(16) 0.12538(19) 0.21142(11) 0.0374(4) Uani 1 1 d . . .
H121 H 0.4782 0.1347 0.2556 0.045 Uiso 1 1 calc R A .
C122 C 0.44163(18) 0.03544(19) 0.17986(13) 0.0414(5) Uani 1 1 d . A .
H122 H 0.4767 -0.0172 0.2019 0.050 Uiso 1 1 calc R . .
C123 C 0.3889(2) 0.02263(19) 0.11527(14) 0.0449(5) Uani 1 1 d . . .
H123 H 0.3879 -0.0393 0.0932 0.054 Uiso 1 1 calc R A .
C124 C 0.33714(17) 0.09994(16) 0.08222(11) 0.0345(4) Uani 1 1 d . A .
H124 H 0.3012 0.0901 0.0382 0.041 Uiso 1 1 calc R . .
N131 N 0.1804(3) 0.3388(3) 0.2321(2) 0.0218(6) Uani 0.5643(16) 1 d PD A 1
C132 C 0.2198(3) 0.3994(2) 0.28245(16) 0.0227(5) Uani 0.5643(16) 1 d PD A 1
C133 C 0.2322(2) 0.3967(2) 0.36257(14) 0.0291(4) Uani 0.5643(16) 1 d PD A 1
C134 C 0.1701(5) 0.4849(6) 0.3851(3) 0.0442(15) Uani 0.5643(16) 1 d PD A 1
H13A H 0.1040 0.4805 0.3622 0.053 Uiso 0.5643(16) 1 calc PR A 1
H13B H 0.1687 0.4855 0.4363 0.053 Uiso 0.5643(16) 1 calc PR A 1
C135 C 0.2199(3) 0.5766(3) 0.3610(2) 0.0412(7) Uani 0.5643(16) 1 d PD A 1
H13C H 0.2401 0.6201 0.4009 0.049 Uiso 0.5643(16) 1 calc PR A 1
H13D H 0.1776 0.6131 0.3258 0.049 Uiso 0.5643(16) 1 calc PR A 1
C136 C 0.3082(2) 0.5347(2) 0.32859(16) 0.0318(5) Uani 0.5643(16) 1 d PD A 1
H136 H 0.3610 0.5817 0.3234 0.038 Uiso 0.5643(16) 1 calc PR A 1
C137 C 0.2669(3) 0.4817(2) 0.26205(17) 0.0259(6) Uani 0.5643(16) 1 d PD A 1
N138 N 0.2776(4) 0.4955(3) 0.1946(2) 0.0250(6) Uani 0.5643(16) 1 d PD A 1
C139 C 0.2214(3) 0.3024(3) 0.40002(19) 0.0408(7) Uani 0.5643(16) 1 d PD A 1
H13E H 0.2311 0.3136 0.4505 0.061 Uiso 0.5643(16) 1 calc PR A 1
H13F H 0.2688 0.2556 0.3871 0.061 Uiso 0.5643(16) 1 calc PR A 1
H13G H 0.1573 0.2763 0.3870 0.061 Uiso 0.5643(16) 1 calc PR A 1
C140 C 0.3343(2) 0.4456(3) 0.37541(16) 0.0331(5) Uani 0.5643(16) 1 d PD A 1
C141 C 0.3643(3) 0.4750(4) 0.45195(18) 0.0462(8) Uani 0.5643(16) 1 d PD A 1
H14A H 0.3141 0.5149 0.4688 0.069 Uiso 0.5643(16) 1 calc PR A 1
H14B H 0.4236 0.5125 0.4549 0.069 Uiso 0.5643(16) 1 calc PR A 1
H14C H 0.3741 0.4162 0.4807 0.069 Uiso 0.5643(16) 1 calc PR A 1
C142 C 0.4119(5) 0.3836(4) 0.3484(3) 0.0335(10) Uani 0.5643(16) 1 d PD A 1
H14D H 0.3922 0.3652 0.2998 0.050 Uiso 0.5643(16) 1 calc PR A 1
H14E H 0.4221 0.3247 0.3770 0.050 Uiso 0.5643(16) 1 calc PR A 1
H14F H 0.4712 0.4210 0.3510 0.050 Uiso 0.5643(16) 1 calc PR A 1
C143 C 0.1199(4) 0.2610(3) 0.2466(3) 0.0242(7) Uani 0.5643(16) 1 d PD A 1
C144 C 0.0431(4) 0.2739(3) 0.2853(3) 0.0313(9) Uani 0.5643(16) 1 d PD A 1
H144 H 0.0317 0.3363 0.3040 0.038 Uiso 0.5643(16) 1 calc PR A 1
C145 C -0.0163(4) 0.1975(4) 0.2968(4) 0.0356(10) Uani 0.5643(16) 1 d PD A 1
H145 H -0.0666 0.2071 0.3248 0.043 Uiso 0.5643(16) 1 calc PR A 1
C146 C -0.0035(6) 0.1070(4) 0.2681(4) 0.0375(11) Uani 0.5643(16) 1 d PD A 1
H146 H -0.0449 0.0546 0.2759 0.045 Uiso 0.5643(16) 1 calc PR A 1
C147 C 0.0707(5) 0.0936(4) 0.2276(3) 0.0354(8) Uani 0.5643(16) 1 d PD A 1
H147 H 0.0800 0.0317 0.2076 0.043 Uiso 0.5643(16) 1 calc PR A 1
C148 C 0.1315(4) 0.1705(4) 0.2161(3) 0.0296(8) Uani 0.5643(16) 1 d PD A 1
H148 H 0.1811 0.1611 0.1873 0.036 Uiso 0.5643(16) 1 calc PR A 1
C149 C 0.3220(5) 0.5774(4) 0.1708(3) 0.0304(7) Uani 0.5643(16) 1 d PD A 1
C150 C 0.3065(6) 0.6732(4) 0.1962(4) 0.0414(10) Uani 0.5643(16) 1 d PD A 1
H150 H 0.2668 0.6824 0.2322 0.050 Uiso 0.5643(16) 1 calc PR A 1
C151 C 0.3489(6) 0.7523(5) 0.1684(5) 0.0541(13) Uani 0.5643(16) 1 d PD A 1
H151 H 0.3364 0.8161 0.1841 0.065 Uiso 0.5643(16) 1 calc PR A 1
C152 C 0.4096(9) 0.7393(6) 0.1178(7) 0.0644(15) Uani 0.5643(16) 1 d PD A 1
H152 H 0.4400 0.7942 0.1000 0.077 Uiso 0.5643(16) 1 calc PR A 1
C153 C 0.4265(8) 0.6467(6) 0.0928(5) 0.0554(13) Uani 0.5643(16) 1 d PD A 1
H153 H 0.4676 0.6383 0.0575 0.067 Uiso 0.5643(16) 1 calc PR A 1
C154 C 0.3828(6) 0.5662(5) 0.1198(3) 0.0391(10) Uani 0.5643(16) 1 d PD A 1
H154 H 0.3948 0.5029 0.1031 0.047 Uiso 0.5643(16) 1 calc PR A 1
Fe2 Fe 0.790598(18) 0.406254(19) 0.354296(12) 0.02426(5) Uani 1 1 d . . .
N201 N 0.74016(12) 0.30172(12) 0.28772(8) 0.0269(3) Uani 1 1 d . B .
C202 C 0.76329(14) 0.32042(14) 0.22307(9) 0.0280(3) Uani 1 1 d . . .
C203 C 0.73669(16) 0.27815(15) 0.14991(9) 0.0322(4) Uani 1 1 d . B .
C204 C 0.83192(18) 0.23449(16) 0.12861(10) 0.0357(4) Uani 1 1 d . . .
H20A H 0.8621 0.1905 0.1653 0.043 Uiso 1 1 calc R B .
H20B H 0.8204 0.1978 0.0843 0.043 Uiso 1 1 calc R . .
C205 C 0.89543(18) 0.32546(17) 0.12013(10) 0.0384(4) Uani 1 1 d . B .
H20C H 0.9545 0.3230 0.1529 0.046 Uiso 1 1 calc R . .
H20D H 0.9125 0.3306 0.0719 0.046 Uiso 1 1 calc R . .
C206 C 0.83110(14) 0.41149(16) 0.13751(8) 0.0309(3) Uani 1 1 d . . .
H206 H 0.8501 0.4772 0.1215 0.037 Uiso 1 1 calc R B .
C207 C 0.82066(12) 0.40269(15) 0.21484(8) 0.0268(3) Uani 1 1 d . B .
N208 N 0.85135(11) 0.45640(12) 0.27080(7) 0.0260(3) Uani 1 1 d . B .
C209 C 0.6499(2) 0.21271(18) 0.13693(12) 0.0413(5) Uani 1 1 d . . .
H20E H 0.6423 0.1915 0.0881 0.062 Uiso 1 1 calc R B .
H20F H 0.5931 0.2488 0.1468 0.062 Uiso 1 1 calc R . .
H20G H 0.6583 0.1556 0.1675 0.062 Uiso 1 1 calc R . .
C210 C 0.73061(16) 0.37561(17) 0.10701(9) 0.0348(4) Uani 1 1 d . B .
C211 C 0.7228(2) 0.3602(2) 0.02748(11) 0.0514(7) Uani 1 1 d . . .
H21A H 0.7744 0.3176 0.0161 0.077 Uiso 1 1 calc R B .
H21B H 0.7276 0.4233 0.0043 0.077 Uiso 1 1 calc R . .
H21C H 0.6614 0.3301 0.0115 0.077 Uiso 1 1 calc R . .
C212 C 0.65004(17) 0.44290(18) 0.12320(13) 0.0418(5) Uani 1 1 d . . .
H21D H 0.6543 0.4539 0.1736 0.063 Uiso 1 1 calc R B .
H21E H 0.5887 0.4127 0.1071 0.063 Uiso 1 1 calc R . .
H21F H 0.6554 0.5053 0.0993 0.063 Uiso 1 1 calc R . .
C213 C 0.69756(14) 0.21574(15) 0.30828(9) 0.0282(3) Uani 1 1 d . . .
C214 C 0.63129(15) 0.22294(17) 0.35674(11) 0.0331(4) Uani 1 1 d . B .
H214 H 0.6118 0.2854 0.3709 0.040 Uiso 1 1 calc R . .
C215 C 0.59363(18) 0.14005(19) 0.38440(12) 0.0394(5) Uani 1 1 d . . .
H215 H 0.5490 0.1464 0.4174 0.047 Uiso 1 1 calc R B .
C216 C 0.62063(19) 0.04779(19) 0.36427(12) 0.0403(5) Uani 1 1 d . B .
H216 H 0.5944 -0.0088 0.3830 0.048 Uiso 1 1 calc R . .
C217 C 0.6864(2) 0.03961(17) 0.31636(11) 0.0388(5) Uani 1 1 d . . .
H217 H 0.7054 -0.0232 0.3025 0.047 Uiso 1 1 calc R B .
C218 C 0.72519(17) 0.12244(16) 0.28827(10) 0.0333(4) Uani 1 1 d . B .
H218 H 0.7703 0.1157 0.2556 0.040 Uiso 1 1 calc R . .
C219 C 0.90987(13) 0.53830(16) 0.26362(9) 0.0286(3) Uani 1 1 d . . .
C220 C 0.89586(17) 0.62239(17) 0.30239(12) 0.0372(4) Uani 1 1 d . B .
H220 H 0.8473 0.6233 0.3326 0.045 Uiso 1 1 calc R . .
C221 C 0.9520(2) 0.7040(2) 0.29709(15) 0.0485(6) Uani 1 1 d . . .
H221 H 0.9416 0.7604 0.3238 0.058 Uiso 1 1 calc R B .
C222 C 1.0234(2) 0.7045(2) 0.25323(14) 0.0501(7) Uani 1 1 d . B .
H222 H 1.0611 0.7611 0.2492 0.060 Uiso 1 1 calc R . .
C223 C 1.03894(16) 0.6218(2) 0.21556(12) 0.0452(6) Uani 1 1 d . . .
H223 H 1.0880 0.6216 0.1858 0.054 Uiso 1 1 calc R B .
C224 C 0.98390(14) 0.5387(2) 0.22052(11) 0.0375(4) Uani 1 1 d . B .
H224 H 0.9962 0.4820 0.1948 0.045 Uiso 1 1 calc R . .
N231 N 0.7242(6) 0.4919(7) 0.4146(4) 0.0221(8) Uani 0.4662(17) 1 d PD B 1
C232 C 0.7409(3) 0.4651(4) 0.4820(2) 0.0237(6) Uani 0.4662(17) 1 d PD B 1
C233 C 0.7030(3) 0.4921(3) 0.55090(17) 0.0302(5) Uani 0.4662(17) 1 d PD B 1
C234 C 0.7883(5) 0.5380(4) 0.5981(4) 0.0372(8) Uani 0.4662(17) 1 d PD B 1
H23A H 0.7677 0.5626 0.6422 0.045 Uiso 0.4662(17) 1 calc PR B 1
H23B H 0.8168 0.5923 0.5738 0.045 Uiso 0.4662(17) 1 calc PR B 1
C235 C 0.8607(3) 0.4518(3) 0.6122(2) 0.0361(6) Uani 0.4662(17) 1 d PD B 1
H23C H 0.9209 0.4656 0.5923 0.043 Uiso 0.4662(17) 1 calc PR B 1
H23D H 0.8750 0.4390 0.6628 0.043 Uiso 0.4662(17) 1 calc PR B 1
C236 C 0.8068(2) 0.3640(3) 0.57420(16) 0.0270(4) Uani 0.4662(17) 1 d PD B 1
H236 H 0.8302 0.2977 0.5890 0.032 Uiso 0.4662(17) 1 calc PR B 1
C237 C 0.8030(4) 0.3865(5) 0.4968(3) 0.0244(7) Uani 0.4662(17) 1 d PD B 1
N238 N 0.8482(7) 0.3452(5) 0.4469(5) 0.0229(7) Uani 0.4662(17) 1 d PD B 1
C239 C 0.6116(3) 0.5504(4) 0.5500(2) 0.0407(7) Uani 0.4662(17) 1 d PD B 1
H23E H 0.5973 0.5611 0.5979 0.061 Uiso 0.4662(17) 1 calc PR B 1
H23F H 0.5591 0.5144 0.5240 0.061 Uiso 0.4662(17) 1 calc PR B 1
H23G H 0.6192 0.6134 0.5274 0.061 Uiso 0.4662(17) 1 calc PR B 1
C240 C 0.7015(3) 0.3867(3) 0.58408(17) 0.0329(5) Uani 0.4662(17) 1 d PD B 1
C241 C 0.6824(4) 0.3879(4) 0.66130(19) 0.0443(8) Uani 0.4662(17) 1 d PD B 1
H24A H 0.7280 0.4316 0.6878 0.066 Uiso 0.4662(17) 1 calc PR B 1
H24B H 0.6896 0.3220 0.6806 0.066 Uiso 0.4662(17) 1 calc PR B 1
H24C H 0.6175 0.4111 0.6646 0.066 Uiso 0.4662(17) 1 calc PR B 1
C242 C 0.6298(5) 0.3193(5) 0.5424(3) 0.0438(10) Uani 0.4662(17) 1 d PD B 1
H24D H 0.6424 0.3184 0.4935 0.066 Uiso 0.4662(17) 1 calc PR B 1
H24E H 0.5651 0.3433 0.5454 0.066 Uiso 0.4662(17) 1 calc PR B 1
H24F H 0.6361 0.2533 0.5616 0.066 Uiso 0.4662(17) 1 calc PR B 1
C243 C 0.6738(7) 0.5787(8) 0.3891(5) 0.0253(10) Uani 0.4662(17) 1 d PD B 1
C244 C 0.6869(4) 0.6665(4) 0.4231(3) 0.0333(8) Uani 0.4662(17) 1 d PD B 1
H244 H 0.7256 0.6704 0.4666 0.040 Uiso 0.4662(17) 1 calc PR B 1
C245 C 0.6427(4) 0.7502(5) 0.3932(3) 0.0410(9) Uani 0.4662(17) 1 d PD B 1
H245 H 0.6522 0.8112 0.4162 0.049 Uiso 0.4662(17) 1 calc PR B 1
C246 C 0.5857(6) 0.7446(8) 0.3308(5) 0.0485(15) Uani 0.4662(17) 1 d PD B 1
H246 H 0.5536 0.8012 0.3121 0.058 Uiso 0.4662(17) 1 calc PR B 1
C247 C 0.5748(9) 0.6593(9) 0.2958(6) 0.0412(11) Uani 0.4662(17) 1 d PD B 1
H247 H 0.5395 0.6574 0.2509 0.049 Uiso 0.4662(17) 1 calc PR B 1
C248 C 0.6157(15) 0.5734(13) 0.3256(6) 0.0344(13) Uani 0.4662(17) 1 d PD B 1
H248 H 0.6039 0.5125 0.3028 0.041 Uiso 0.4662(17) 1 calc PR B 1
C249 C 0.9070(8) 0.2659(6) 0.4638(6) 0.0274(11) Uani 0.4662(17) 1 d PD B 1
C250 C 1.0025(6) 0.2793(4) 0.4957(6) 0.0413(11) Uani 0.4662(17) 1 d PD B 1
H250 H 1.0265 0.3431 0.5054 0.050 Uiso 0.4662(17) 1 calc PR B 1
C251 C 1.0600(7) 0.1992(6) 0.5126(7) 0.0543(18) Uani 0.4662(17) 1 d PD B 1
H251 H 1.1242 0.2095 0.5316 0.065 Uiso 0.4662(17) 1 calc PR B 1
C252 C 1.0275(8) 0.1057(5) 0.5028(5) 0.0480(15) Uani 0.4662(17) 1 d PD B 1
H252 H 1.0675 0.0517 0.5161 0.058 Uiso 0.4662(17) 1 calc PR B 1
C253 C 0.9323(10) 0.0917(5) 0.4723(8) 0.0435(14) Uani 0.4662(17) 1 d PD B 1
H253 H 0.9084 0.0275 0.4642 0.052 Uiso 0.4662(17) 1 calc PR B 1
C254 C 0.8741(14) 0.1714(8) 0.4543(14) 0.0370(17) Uani 0.4662(17) 1 d PD B 1
H254 H 0.8101 0.1607 0.4349 0.044 Uiso 0.4662(17) 1 calc PR B 1
N731 N 0.8374(6) 0.3654(4) 0.4508(4) 0.0229(7) Uani 0.5338(17) 1 d PD B 2
C732 C 0.7789(3) 0.3994(4) 0.4956(3) 0.0244(7) Uani 0.5338(17) 1 d PD B 2
C733 C 0.7561(2) 0.3684(2) 0.56831(14) 0.0270(4) Uani 0.5338(17) 1 d PD B 2
C734 C 0.6627(4) 0.3082(4) 0.5538(2) 0.0372(8) Uani 0.5338(17) 1 d PD B 2
H73A H 0.6448 0.2786 0.5972 0.045 Uiso 0.5338(17) 1 calc PR B 2
H73B H 0.6696 0.2560 0.5194 0.045 Uiso 0.5338(17) 1 calc PR B 2
C735 C 0.5868(2) 0.3854(3) 0.52400(18) 0.0361(6) Uani 0.5338(17) 1 d PD B 2
H73C H 0.5610 0.3694 0.4755 0.043 Uiso 0.5338(17) 1 calc PR B 2
H73D H 0.5337 0.3895 0.5532 0.043 Uiso 0.5338(17) 1 calc PR B 2
C736 C 0.6453(2) 0.4823(3) 0.52704(15) 0.0302(5) Uani 0.5338(17) 1 d PD B 2
H736 H 0.6070 0.5437 0.5248 0.036 Uiso 0.5338(17) 1 calc PR B 2
C737 C 0.7121(3) 0.4704(3) 0.4710(2) 0.0237(6) Uani 0.5338(17) 1 d PD B 2
N738 N 0.7065(5) 0.4985(6) 0.4039(3) 0.0221(8) Uani 0.5338(17) 1 d PD B 2
C739 C 0.8328(3) 0.3211(4) 0.6188(2) 0.0407(7) Uani 0.5338(17) 1 d PD B 2
H73E H 0.8068 0.3061 0.6625 0.061 Uiso 0.5338(17) 1 calc PR B 2
H73F H 0.8867 0.3659 0.6280 0.061 Uiso 0.5338(17) 1 calc PR B 2
H73G H 0.8543 0.2608 0.5983 0.061 Uiso 0.5338(17) 1 calc PR B 2
C740 C 0.7160(2) 0.4686(3) 0.59358(16) 0.0329(5) Uani 0.5338(17) 1 d PD B 2
C741 C 0.6666(4) 0.4586(4) 0.66080(19) 0.0443(8) Uani 0.5338(17) 1 d PD B 2
H74A H 0.6175 0.4080 0.6542 0.066 Uiso 0.5338(17) 1 calc PR B 2
H74B H 0.6371 0.5208 0.6710 0.066 Uiso 0.5338(17) 1 calc PR B 2
H74C H 0.7139 0.4407 0.6998 0.066 Uiso 0.5338(17) 1 calc PR B 2
C742 C 0.7935(5) 0.5469(5) 0.6040(4) 0.0438(10) Uani 0.5338(17) 1 d PD B 2
H74D H 0.8245 0.5533 0.5613 0.066 Uiso 0.5338(17) 1 calc PR B 2
H74E H 0.8409 0.5281 0.6428 0.066 Uiso 0.5338(17) 1 calc PR B 2
H74F H 0.7648 0.6093 0.6147 0.066 Uiso 0.5338(17) 1 calc PR B 2
C743 C 0.9037(7) 0.2870(5) 0.4729(5) 0.0274(11) Uani 0.5338(17) 1 d PD B 2
C744 C 0.9951(5) 0.3089(4) 0.4995(6) 0.0413(11) Uani 0.5338(17) 1 d PD B 2
H744 H 1.0161 0.3746 0.5027 0.050 Uiso 0.5338(17) 1 calc PR B 2
C745 C 1.0572(6) 0.2328(6) 0.5221(6) 0.0543(18) Uani 0.5338(17) 1 d PD B 2
H745 H 1.1193 0.2471 0.5440 0.065 Uiso 0.5338(17) 1 calc PR B 2
C746 C 1.0286(7) 0.1377(5) 0.5127(5) 0.0480(15) Uani 0.5338(17) 1 d PD B 2
H746 H 1.0711 0.0865 0.5281 0.058 Uiso 0.5338(17) 1 calc PR B 2
C747 C 0.9408(9) 0.1164(5) 0.4817(7) 0.0435(14) Uani 0.5338(17) 1 d PD B 2
H747 H 0.9233 0.0503 0.4731 0.052 Uiso 0.5338(17) 1 calc PR B 2
C748 C 0.8747(13) 0.1907(8) 0.4620(11) 0.0370(17) Uani 0.5338(17) 1 d PD B 2
H748 H 0.8120 0.1757 0.4417 0.044 Uiso 0.5338(17) 1 calc PR B 2
C749 C 0.6526(5) 0.5767(7) 0.3785(4) 0.0253(10) Uani 0.5338(17) 1 d PD B 2
C750 C 0.6497(3) 0.6658(4) 0.4172(3) 0.0333(8) Uani 0.5338(17) 1 d PD B 2
H750 H 0.6810 0.6701 0.4633 0.040 Uiso 0.5338(17) 1 calc PR B 2
C751 C 0.6010(4) 0.7455(4) 0.3869(3) 0.0410(9) Uani 0.5338(17) 1 d PD B 2
H751 H 0.5985 0.8036 0.4134 0.049 Uiso 0.5338(17) 1 calc PR B 2
C752 C 0.5565(5) 0.7435(7) 0.3201(5) 0.0485(15) Uani 0.5338(17) 1 d PD B 2
H752 H 0.5255 0.7999 0.3000 0.058 Uiso 0.5338(17) 1 calc PR B 2
C753 C 0.5574(7) 0.6553(9) 0.2814(5) 0.0412(11) Uani 0.5338(17) 1 d PD B 2
H753 H 0.5232 0.6507 0.2362 0.049 Uiso 0.5338(17) 1 calc PR B 2
C754 C 0.6090(13) 0.5761(12) 0.3103(5) 0.0344(13) Uani 0.5338(17) 1 d PD B 2
H754 H 0.6145 0.5197 0.2825 0.041 Uiso 0.5338(17) 1 calc PR B 2
N631 N 0.2750(5) 0.4705(4) 0.2031(3) 0.0250(6) Uani 0.4357(16) 1 d PD A 2
C632 C 0.2649(3) 0.4457(3) 0.2697(2) 0.0259(6) Uani 0.4357(16) 1 d PD A 2
C633 C 0.3196(3) 0.4725(3) 0.34036(19) 0.0318(5) Uani 0.4357(16) 1 d PD A 2
C634 C 0.3968(7) 0.3884(7) 0.3550(4) 0.0442(15) Uani 0.4357(16) 1 d PD A 2
H63A H 0.4357 0.3819 0.3156 0.053 Uiso 0.4357(16) 1 calc PR A 2
H63B H 0.4396 0.4016 0.3982 0.053 Uiso 0.4357(16) 1 calc PR A 2
C635 C 0.3371(3) 0.2957(3) 0.3628(3) 0.0412(7) Uani 0.4357(16) 1 d PD A 2
H63C H 0.3553 0.2640 0.4084 0.049 Uiso 0.4357(16) 1 calc PR A 2
H63D H 0.3451 0.2485 0.3251 0.049 Uiso 0.4357(16) 1 calc PR A 2
C636 C 0.2318(3) 0.3345(3) 0.35722(17) 0.0291(4) Uani 0.4357(16) 1 d PD A 2
H636 H 0.1842 0.2911 0.3763 0.035 Uiso 0.4357(16) 1 calc PR A 2
C637 C 0.2104(3) 0.3636(3) 0.2802(2) 0.0227(5) Uani 0.4357(16) 1 d PD A 2
N638 N 0.1656(4) 0.3144(4) 0.2258(3) 0.0218(6) Uani 0.4357(16) 1 d PD A 2
C639 C 0.3584(4) 0.5730(4) 0.3549(3) 0.0408(7) Uani 0.4357(16) 1 d PD A 2
H63E H 0.3923 0.5753 0.4020 0.061 Uiso 0.4357(16) 1 calc PR A 2
H63F H 0.3058 0.6199 0.3513 0.061 Uiso 0.4357(16) 1 calc PR A 2
H63G H 0.4023 0.5895 0.3209 0.061 Uiso 0.4357(16) 1 calc PR A 2
C640 C 0.2442(3) 0.4366(3) 0.38957(19) 0.0331(5) Uani 0.4357(16) 1 d PD A 2
C641 C 0.2835(4) 0.4339(5) 0.4676(2) 0.0462(8) Uani 0.4357(16) 1 d PD A 2
H64A H 0.3427 0.3962 0.4734 0.069 Uiso 0.4357(16) 1 calc PR A 2
H64B H 0.2365 0.4034 0.4943 0.069 Uiso 0.4357(16) 1 calc PR A 2
H64C H 0.2962 0.5005 0.4845 0.069 Uiso 0.4357(16) 1 calc PR A 2
C642 C 0.1511(6) 0.4941(6) 0.3809(4) 0.0335(10) Uani 0.4357(16) 1 d PD A 2
H64D H 0.1265 0.4967 0.3314 0.050 Uiso 0.4357(16) 1 calc PR A 2
H64E H 0.1627 0.5604 0.3986 0.050 Uiso 0.4357(16) 1 calc PR A 2
H64F H 0.1044 0.4619 0.4070 0.050 Uiso 0.4357(16) 1 calc PR A 2
C643 C 0.3203(6) 0.5560(5) 0.1833(4) 0.0304(7) Uani 0.4357(16) 1 d PD A 2
C644 C 0.2935(8) 0.6492(5) 0.2031(6) 0.0414(10) Uani 0.4357(16) 1 d PD A 2
H644 H 0.2486 0.6562 0.2359 0.050 Uiso 0.4357(16) 1 calc PR A 2
C645 C 0.3318(9) 0.7306(6) 0.1755(7) 0.0541(13) Uani 0.4357(16) 1 d PD A 2
H645 H 0.3137 0.7933 0.1902 0.065 Uiso 0.4357(16) 1 calc PR A 2
C646 C 0.3960(12) 0.7228(8) 0.1269(9) 0.0644(15) Uani 0.4357(16) 1 d PD A 2
H646 H 0.4218 0.7796 0.1081 0.077 Uiso 0.4357(16) 1 calc PR A 2
C647 C 0.4224(11) 0.6309(8) 0.1059(7) 0.0554(13) Uani 0.4357(16) 1 d PD A 2
H647 H 0.4662 0.6247 0.0723 0.067 Uiso 0.4357(16) 1 calc PR A 2
C648 C 0.3848(8) 0.5475(7) 0.1340(5) 0.0391(10) Uani 0.4357(16) 1 d PD A 2
H648 H 0.4033 0.4848 0.1195 0.047 Uiso 0.4357(16) 1 calc PR A 2
C649 C 0.1080(5) 0.2347(4) 0.2378(3) 0.0242(7) Uani 0.4357(16) 1 d PD A 2
C650 C 0.0381(6) 0.2410(4) 0.2853(5) 0.0313(9) Uani 0.4357(16) 1 d PD A 2
H650 H 0.0303 0.3001 0.3096 0.038 Uiso 0.4357(16) 1 calc PR A 2
C651 C -0.0182(6) 0.1618(5) 0.2962(5) 0.0356(10) Uani 0.4357(16) 1 d PD A 2
H651 H -0.0664 0.1674 0.3265 0.043 Uiso 0.4357(16) 1 calc PR A 2
C652 C -0.0050(7) 0.0744(5) 0.2634(6) 0.0375(11) Uani 0.4357(16) 1 d PD A 2
H652 H -0.0411 0.0189 0.2735 0.045 Uiso 0.4357(16) 1 calc PR A 2
C653 C 0.0612(6) 0.0674(5) 0.2153(4) 0.0354(8) Uani 0.4357(16) 1 d PD A 2
H653 H 0.0674 0.0084 0.1905 0.043 Uiso 0.4357(16) 1 calc PR A 2
C654 C 0.1182(6) 0.1472(5) 0.2040(4) 0.0296(8) Uani 0.4357(16) 1 d PD A 2
H654 H 0.1649 0.1414 0.1725 0.036 Uiso 0.4357(16) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
N631 Fe1 N131 73.86(18) . . ?
N631 Fe1 N108 129.4(2) . . ?
N131 Fe1 N108 118.21(14) . . ?
N631 Fe1 N101 120.06(16) . . ?
N131 Fe1 N101 140.37(14) . . ?
N108 Fe1 N101 83.07(6) . . ?
N631 Fe1 N638 85.02(15) . . ?
N131 Fe1 N638 11.17(14) . . ?
N108 Fe1 N638 111.05(18) . . ?
N101 Fe1 N638 134.45(17) . . ?
N631 Fe1 N138 9.68(19) . . ?
N131 Fe1 N138 82.22(12) . . ?
N108 Fe1 N138 129.92(16) . . ?
N101 Fe1 N138 110.52(11) . . ?
N638 Fe1 N138 93.36(17) . . ?
C102 N101 C113 120.49(14) . . ?
C102 N101 Fe1 109.51(12) . . ?
C113 N101 Fe1 129.63(12) . . ?
N101 C102 C107 118.33(15) . . ?
N101 C102 C103 135.61(17) . . ?
C107 C102 C103 106.02(14) . . ?
C109 C103 C102 118.95(18) . . ?
C109 C103 C110 115.18(17) . . ?
C102 C103 C110 99.14(14) . . ?
C109 C103 C104 115.34(18) . . ?
C102 C103 C104 105.06(16) . . ?
C110 C103 C104 100.45(17) . . ?
C105 C104 C103 104.61(16) . . ?
C104 C105 C106 102.90(18) . . ?
C107 C106 C110 98.98(15) . . ?
C107 C106 C105 106.37(15) . . ?
C110 C106 C105 102.04(16) . . ?
N108 C107 C102 118.49(15) . . ?
N108 C107 C106 133.87(16) . . ?
C102 C107 C106 107.44(14) . . ?
C107 N108 C119 123.04(15) . . ?
C107 N108 Fe1 109.45(12) . . ?
C119 N108 Fe1 127.51(11) . . ?
C112 C110 C111 108.20(18) . . ?
C112 C110 C106 112.91(18) . . ?
C111 C110 C106 113.4(2) . . ?
C112 C110 C103 113.79(19) . . ?
C111 C110 C103 113.77(18) . . ?
C106 C110 C103 94.43(15) . . ?
C114 C113 C118 119.42(19) . . ?
C114 C113 N101 119.52(18) . . ?
C118 C113 N101 121.04(19) . . ?
C113 C114 C115 120.0(2) . . ?
C116 C115 C114 120.7(3) . . ?
C117 C116 C115 119.3(2) . . ?
C116 C117 C118 121.0(3) . . ?
C117 C118 C113 119.6(2) . . ?
C124 C119 C120 118.36(17) . . ?
C124 C119 N108 123.52(16) . . ?
C120 C119 N108 117.95(17) . . ?
C121 C120 C119 120.81(19) . . ?
C122 C121 C120 120.8(2) . . ?
C121 C122 C123 119.1(2) . . ?
C122 C123 C124 120.8(2) . . ?
C119 C124 C123 120.10(19) . . ?
C132 N131 C143 122.1(4) . . ?
C132 N131 Fe1 111.4(2) . . ?
C143 N131 Fe1 126.5(3) . . ?
N131 C132 C137 117.9(3) . . ?
N131 C132 C133 134.4(3) . . ?
C137 C132 C133 107.5(3) . . ?
C139 C133 C132 120.0(3) . . ?
C139 C133 C134 116.0(4) . . ?
C132 C133 C134 104.7(3) . . ?
C139 C133 C140 115.5(3) . . ?
C132 C133 C140 98.3(2) . . ?
C134 C133 C140 99.0(3) . . ?
C135 C134 C133 104.8(5) . . ?
C134 C135 C136 103.4(4) . . ?
C137 C136 C140 99.1(2) . . ?
C137 C136 C135 105.3(3) . . ?
C140 C136 C135 101.9(3) . . ?
N138 C137 C132 120.0(3) . . ?
N138 C137 C136 132.2(3) . . ?
C132 C137 C136 107.3(3) . . ?
C137 N138 C149 122.7(4) . . ?
C137 N138 Fe1 107.6(2) . . ?
C149 N138 Fe1 129.7(4) . . ?
C142 C140 C136 112.1(3) . . ?
C142 C140 C141 110.0(4) . . ?
C136 C140 C141 112.1(3) . . ?
C142 C140 C133 112.8(3) . . ?
C136 C140 C133 95.2(2) . . ?
C141 C140 C133 114.0(3) . . ?
C148 C143 C144 118.4(4) . . ?
C148 C143 N131 119.1(4) . . ?
C144 C143 N131 122.2(4) . . ?
C145 C144 C143 120.9(4) . . ?
C144 C145 C146 120.7(5) . . ?
C145 C146 C147 119.1(5) . . ?
C146 C147 C148 120.5(5) . . ?
C143 C148 C147 120.2(5) . . ?
C154 C149 N138 119.0(5) . . ?
C154 C149 C150 118.5(4) . . ?
N138 C149 C150 122.5(4) . . ?
C151 C150 C149 120.1(5) . . ?
C150 C151 C152 120.4(6) . . ?
C151 C152 C153 120.5(5) . . ?
C152 C153 C154 119.5(6) . . ?
C149 C154 C153 120.9(6) . . ?
N231 Fe2 N731 75.2(3) . . ?
N231 Fe2 N201 130.5(3) . . ?
N731 Fe2 N201 117.1(2) . . ?
N231 Fe2 N208 122.7(3) . . ?
N731 Fe2 N208 135.6(2) . . ?
N201 Fe2 N208 83.43(6) . . ?
N231 Fe2 N738 8.8(3) . . ?
N731 Fe2 N738 83.46(12) . . ?
N201 Fe2 N738 124.0(2) . . ?
N208 Fe2 N738 118.8(2) . . ?
N231 Fe2 N238 84.14(14) . . ?
N731 Fe2 N238 9.1(3) . . ?
N201 Fe2 N238 110.0(2) . . ?
N208 Fe2 N238 131.8(3) . . ?
N738 Fe2 N238 92.3(3) . . ?
C202 N201 C213 125.33(16) . . ?
C202 N201 Fe2 110.54(13) . . ?
C213 N201 Fe2 123.68(12) . . ?
N201 C202 C207 117.32(16) . . ?
N201 C202 C203 136.00(18) . . ?
C207 C202 C203 106.49(15) . . ?
C209 C203 C202 119.04(17) . . ?
C209 C203 C204 115.57(19) . . ?
C202 C203 C204 104.90(16) . . ?
C209 C203 C210 114.95(18) . . ?
C202 C203 C210 98.98(15) . . ?
C204 C203 C210 100.64(16) . . ?
C205 C204 C203 104.06(17) . . ?
C206 C205 C204 103.23(17) . . ?
C207 C206 C205 106.03(15) . . ?
C207 C206 C210 99.24(15) . . ?
C205 C206 C210 102.12(18) . . ?
N208 C207 C202 119.24(15) . . ?
N208 C207 C206 133.57(18) . . ?
C202 C207 C206 107.15(15) . . ?
C207 N208 C219 119.96(15) . . ?
C207 N208 Fe2 109.03(12) . . ?
C219 N208 Fe2 130.77(12) . . ?
C212 C210 C211 108.4(2) . . ?
C212 C210 C206 113.70(18) . . ?
C211 C210 C206 112.35(19) . . ?
C212 C210 C203 113.91(18) . . ?
C211 C210 C203 113.71(19) . . ?
C206 C210 C203 94.42(15) . . ?
C214 C213 N201 118.08(18) . . ?
C214 C213 C218 118.39(19) . . ?
N201 C213 C218 123.19(17) . . ?
C215 C214 C213 120.9(2) . . ?
C214 C215 C216 120.6(2) . . ?
C217 C216 C215 119.0(2) . . ?
C216 C217 C218 120.9(2) . . ?
C217 C218 C213 120.1(2) . . ?
C220 C219 C224 118.1(2) . . ?
C220 C219 N208 118.92(16) . . ?
C224 C219 N208 122.9(2) . . ?
C221 C220 C219 120.7(2) . . ?
C220 C221 C222 120.7(3) . . ?
C223 C222 C221 119.2(2) . . ?
C222 C223 C224 121.0(2) . . ?
C223 C224 C219 120.2(2) . . ?
C232 N231 C243 125.4(8) . . ?
C232 N231 Fe2 111.4(5) . . ?
C243 N231 Fe2 122.8(6) . . ?
N231 C232 C237 116.4(6) . . ?
N231 C232 C233 137.0(5) . . ?
C237 C232 C233 106.4(4) . . ?
C239 C233 C232 119.8(3) . . ?
C239 C233 C234 113.2(4) . . ?
C232 C233 C234 106.3(4) . . ?
C239 C233 C240 115.9(3) . . ?
C232 C233 C240 98.7(3) . . ?
C234 C233 C240 100.3(3) . . ?
C233 C234 C235 104.1(4) . . ?
C236 C235 C234 103.0(3) . . ?
C237 C236 C240 98.8(3) . . ?
C237 C236 C235 105.4(4) . . ?
C240 C236 C235 102.2(3) . . ?
N238 C237 C232 121.3(6) . . ?
N238 C237 C236 130.9(5) . . ?
C232 C237 C236 107.9(5) . . ?
C237 N238 C249 119.0(8) . . ?
C237 N238 Fe2 106.1(4) . . ?
C249 N238 Fe2 133.8(6) . . ?
C242 C240 C241 109.7(4) . . ?
C242 C240 C236 113.7(4) . . ?
C241 C240 C236 113.3(3) . . ?
C242 C240 C233 112.2(3) . . ?
C241 C240 C233 113.0(3) . . ?
C236 C240 C233 94.4(2) . . ?
C244 C243 C248 119.9(10) . . ?
C244 C243 N231 121.7(6) . . ?
C248 C243 N231 118.3(11) . . ?
C243 C244 C245 119.5(5) . . ?
C246 C245 C244 120.4(7) . . ?
C247 C246 C245 120.6(6) . . ?
C246 C247 C248 120.2(8) . . ?
C243 C248 C247 119.2(13) . . ?
C254 C249 N238 121.4(11) . . ?
C254 C249 C250 117.7(10) . . ?
N238 C249 C250 120.8(7) . . ?
C251 C250 C249 120.0(6) . . ?
C252 C251 C250 122.2(7) . . ?
C251 C252 C253 118.2(6) . . ?
C254 C253 C252 120.3(8) . . ?
C249 C254 C253 121.6(14) . . ?
C732 N731 C743 119.3(6) . . ?
C732 N731 Fe2 109.9(4) . . ?
C743 N731 Fe2 128.2(5) . . ?
N731 C732 C737 117.6(6) . . ?
N731 C732 C733 134.3(4) . . ?
C737 C732 C733 107.4(4) . . ?
C739 C733 C732 119.8(3) . . ?
C739 C733 C734 114.8(3) . . ?
C732 C733 C734 104.1(3) . . ?
C739 C733 C740 115.3(3) . . ?
C732 C733 C740 99.2(3) . . ?
C734 C733 C740 101.0(3) . . ?
C733 C734 C735 103.8(3) . . ?
C736 C735 C734 103.0(3) . . ?
C737 C736 C740 100.4(2) . . ?
C737 C736 C735 104.5(3) . . ?
C740 C736 C735 102.6(3) . . ?
N738 C737 C732 119.2(5) . . ?
N738 C737 C736 132.8(4) . . ?
C732 C737 C736 106.4(4) . . ?
C737 N738 C749 122.5(7) . . ?
C737 N738 Fe2 107.4(4) . . ?
C749 N738 Fe2 130.1(6) . . ?
C742 C740 C741 109.6(4) . . ?
C742 C740 C736 114.2(4) . . ?
C741 C740 C736 113.3(3) . . ?
C742 C740 C733 112.0(4) . . ?
C741 C740 C733 113.1(3) . . ?
C736 C740 C733 94.0(2) . . ?
C744 C743 C748 121.0(9) . . ?
C744 C743 N731 119.7(6) . . ?
C748 C743 N731 119.1(10) . . ?
C743 C744 C745 118.9(6) . . ?
C746 C745 C744 120.2(7) . . ?
C747 C746 C745 120.5(6) . . ?
C746 C747 C748 120.9(7) . . ?
C743 C748 C747 118.1(12) . . ?
N738 C749 C754 120.1(10) . . ?
N738 C749 C750 121.8(6) . . ?
C754 C749 C750 117.5(9) . . ?
C751 C750 C749 119.7(5) . . ?
C752 C751 C750 122.3(6) . . ?
C751 C752 C753 118.7(6) . . ?
C754 C753 C752 119.4(7) . . ?
C749 C754 C753 122.1(13) . . ?
C632 N631 C643 124.5(6) . . ?
C632 N631 Fe1 111.0(3) . . ?
C643 N631 Fe1 124.4(5) . . ?
N631 C632 C637 117.4(4) . . ?
N631 C632 C633 133.4(4) . . ?
C637 C632 C633 107.3(3) . . ?
C639 C633 C632 121.6(3) . . ?
C639 C633 C640 115.5(3) . . ?
C632 C633 C640 98.8(3) . . ?
C639 C633 C634 113.9(5) . . ?
C632 C633 C634 104.6(4) . . ?
C640 C633 C634 99.4(4) . . ?
C635 C634 C633 104.0(6) . . ?
C634 C635 C636 103.8(5) . . ?
C640 C636 C637 99.1(3) . . ?
C640 C636 C635 102.6(3) . . ?
C637 C636 C635 103.6(3) . . ?
N638 C637 C632 120.9(4) . . ?
N638 C637 C636 130.5(4) . . ?
C632 C637 C636 107.4(3) . . ?
C637 N638 C649 119.7(5) . . ?
C637 N638 Fe1 104.4(3) . . ?
C649 N638 Fe1 135.4(4) . . ?
C642 C640 C636 111.7(4) . . ?
C642 C640 C641 109.3(4) . . ?
C636 C640 C641 112.7(4) . . ?
C642 C640 C633 113.8(4) . . ?
C636 C640 C633 95.3(3) . . ?
C641 C640 C633 113.5(3) . . ?
C648 C643 C644 118.8(5) . . ?
C648 C643 N631 117.8(6) . . ?
C644 C643 N631 122.8(6) . . ?
C645 C644 C643 120.4(6) . . ?
C644 C645 C646 121.2(7) . . ?
C645 C646 C647 119.1(6) . . ?
C646 C647 C648 120.4(7) . . ?
C643 C648 C647 120.1(7) . . ?
C654 C649 N638 120.6(6) . . ?
C654 C649 C650 118.2(5) . . ?
N638 C649 C650 121.2(5) . . ?
C651 C650 C649 120.3(6) . . ?
C650 C651 C652 120.4(6) . . ?
C651 C652 C653 120.1(6) . . ?
C654 C653 C652 119.7(6) . . ?
C649 C654 C653 121.1(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N631 1.919(6) . ?
Fe1 N131 1.996(4) . ?
Fe1 N108 2.0199(15) . ?
Fe1 N101 2.0230(14) . ?
Fe1 N638 2.082(6) . ?
Fe1 N138 2.101(4) . ?
N101 C102 1.336(2) . ?
N101 C113 1.425(2) . ?
C102 C107 1.405(3) . ?
C102 C103 1.539(2) . ?
C103 C109 1.512(3) . ?
C103 C110 1.570(3) . ?
C103 C104 1.582(3) . ?
C104 C105 1.538(3) . ?
C105 C106 1.572(3) . ?
C106 C107 1.528(2) . ?
C106 C110 1.547(3) . ?
C107 N108 1.343(2) . ?
N108 C119 1.408(2) . ?
C110 C112 1.525(3) . ?
C110 C111 1.546(3) . ?
C113 C114 1.393(3) . ?
C113 C118 1.402(3) . ?
C114 C115 1.395(3) . ?
C115 C116 1.389(4) . ?
C116 C117 1.379(5) . ?
C117 C118 1.397(3) . ?
C119 C124 1.394(3) . ?
C119 C120 1.403(3) . ?
C120 C121 1.389(3) . ?
C121 C122 1.376(4) . ?
C122 C123 1.390(3) . ?
C123 C124 1.401(3) . ?
N131 C132 1.351(4) . ?
N131 C143 1.416(5) . ?
C132 C137 1.390(5) . ?
C132 C133 1.537(4) . ?
C133 C139 1.499(5) . ?
C133 C134 1.585(9) . ?
C133 C140 1.586(4) . ?
C134 C135 1.541(9) . ?
C135 C136 1.568(5) . ?
C136 C137 1.533(4) . ?
C136 C140 1.540(5) . ?
C137 N138 1.341(5) . ?
N138 C149 1.391(5) . ?
C140 C142 1.526(7) . ?
C140 C141 1.544(4) . ?
C143 C148 1.393(6) . ?
C143 C144 1.397(7) . ?
C144 C145 1.378(6) . ?
C145 C146 1.380(8) . ?
C146 C147 1.389(10) . ?
C147 C148 1.395(7) . ?
C149 C154 1.386(7) . ?
C149 C150 1.428(7) . ?
C150 C151 1.378(6) . ?
C151 C152 1.380(9) . ?
C152 C153 1.391(11) . ?
C153 C154 1.396(8) . ?
Fe2 N231 1.966(9) . ?
Fe2 N731 1.986(8) . ?
Fe2 N201 2.0030(16) . ?
Fe2 N208 2.0299(15) . ?
Fe2 N738 2.047(8) . ?
Fe2 N238 2.057(9) . ?
N201 C202 1.350(2) . ?
N201 C213 1.403(3) . ?
C202 C207 1.410(3) . ?
C202 C203 1.534(3) . ?
C203 C209 1.518(3) . ?
C203 C204 1.570(3) . ?
C203 C210 1.571(3) . ?
C204 C205 1.558(3) . ?
C205 C206 1.550(3) . ?
C206 C207 1.521(2) . ?
C206 C210 1.555(3) . ?
C207 N208 1.339(2) . ?
N208 C219 1.412(3) . ?
C210 C212 1.526(3) . ?
C210 C211 1.541(3) . ?
C213 C214 1.400(3) . ?
C213 C218 1.406(3) . ?
C214 C215 1.388(3) . ?
C215 C216 1.391(4) . ?
C216 C217 1.388(4) . ?
C217 C218 1.398(3) . ?
C219 C220 1.402(3) . ?
C219 C224 1.408(3) . ?
C220 C221 1.384(3) . ?
C221 C222 1.389(4) . ?
C222 C223 1.379(5) . ?
C223 C224 1.390(4) . ?
N231 C232 1.347(7) . ?
N231 C243 1.446(11) . ?
C232 C237 1.401(5) . ?
C232 C233 1.534(6) . ?
C233 C239 1.519(5) . ?
C233 C234 1.559(7) . ?
C233 C240 1.584(5) . ?
C234 C235 1.569(6) . ?
C235 C236 1.563(5) . ?
C236 C237 1.521(6) . ?
C236 C240 1.553(4) . ?
C237 N238 1.340(8) . ?
N238 C249 1.386(10) . ?
C240 C242 1.531(7) . ?
C240 C241 1.544(4) . ?
C243 C244 1.375(11) . ?
C243 C248 1.399(13) . ?
C244 C245 1.401(7) . ?
C245 C246 1.373(9) . ?
C246 C247 1.352(15) . ?
C247 C248 1.407(17) . ?
C249 C254 1.384(12) . ?
C249 C250 1.432(12) . ?
C250 C251 1.383(7) . ?
C251 C252 1.369(9) . ?
C252 C253 1.419(15) . ?
C253 C254 1.390(17) . ?
N731 C732 1.346(7) . ?
N731 C743 1.459(10) . ?
C732 C737 1.402(4) . ?
C732 C733 1.536(5) . ?
C733 C739 1.518(4) . ?
C733 C734 1.556(6) . ?
C733 C740 1.586(4) . ?
C734 C735 1.569(6) . ?
C735 C736 1.563(5) . ?
C736 C737 1.523(5) . ?
C736 C740 1.548(4) . ?
C737 N738 1.346(7) . ?
N738 C749 1.375(10) . ?
C740 C742 1.531(7) . ?
C740 C741 1.548(4) . ?
C743 C744 1.369(11) . ?
C743 C748 1.393(12) . ?
C744 C745 1.402(7) . ?
C745 C746 1.373(9) . ?
C746 C747 1.349(14) . ?
C747 C748 1.406(16) . ?
C749 C754 1.389(12) . ?
C749 C750 1.436(11) . ?
C750 C751 1.387(6) . ?
C751 C752 1.370(9) . ?
C752 C753 1.423(14) . ?
C753 C754 1.390(16) . ?
N631 C632 1.353(5) . ?
N631 C643 1.411(6) . ?
C632 C637 1.393(5) . ?
C632 C633 1.534(5) . ?
C633 C639 1.500(5) . ?
C633 C640 1.584(5) . ?
C633 C634 1.592(10) . ?
C634 C635 1.544(10) . ?
C635 C636 1.572(5) . ?
C636 C640 1.536(5) . ?
C636 C637 1.536(5) . ?
C637 N638 1.344(5) . ?
N638 C649 1.399(6) . ?
C640 C642 1.527(8) . ?
C640 C641 1.545(5) . ?
C643 C648 1.395(7) . ?
C643 C644 1.399(8) . ?
C644 C645 1.375(6) . ?
C645 C646 1.381(9) . ?
C646 C647 1.390(11) . ?
C647 C648 1.397(8) . ?
C649 C654 1.382(7) . ?
C649 C650 1.425(8) . ?
C650 C651 1.377(6) . ?
C651 C652 1.380(9) . ?
C652 C653 1.393(12) . ?
C653 C654 1.393(8) . ?
