#------------------------------------------------------------------------------
#$Date: 2017-07-01 04:31:35 +0300 (Sat, 01 Jul 2017) $
#$Revision: 198296 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/64/1546436.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_1546436
loop_
_publ_author_name
'Horitani, Masaki'
'Grubel, Katarzyna'
'McWilliams, Sean F.'
'Stubbert, Bryan D.'
'Mercado, Brandon Q.'
'Yu, Ying'
'Gurubasavaraj, Prabhuodeyara M.'
'Lees, Nicholas S.'
'Holland, Patrick L.'
'Hoffman, Brian M.'
_publ_section_title
;
 ENDOR characterization of an iron--alkene complex provides insight into a
 corresponding organometallic intermediate of nitrogenase
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC01602F
_journal_year                    2017
_chemical_formula_moiety         '2(C37 H49 Fe N2), C6 H14'
_chemical_formula_sum            'C80 H112 Fe2 N4'
_chemical_formula_weight         1241.43
_chemical_properties_physical
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-10 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.744(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3867(11)
_cell_length_b                   20.3731(14)
_cell_length_c                   22.3197(16)
_cell_measurement_reflns_used    -2541
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.6
_cell_volume                     6996.1(9)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_molecular_graphics
;
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program
(2009). J. Appl. Cryst., 42, 339-341.
;
_computing_publication_material  'SHELXL-2013/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 6.8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury275R CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2190
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            95170
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         1.659
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         11912
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0941P)²+2.0819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6732
_reflns_number_total             11912
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc01602f2.cif
_cod_data_source_block           mini-15066
_cod_database_code               1546436
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.914
_shelx_estimated_absorpt_t_max   0.977
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.84967(4) 0.77497(3) 0.31025(3) 0.02891(19) Uani 1 1 d . . . . .
N11 N 0.7614(2) 0.83731(16) 0.33657(16) 0.0271(8) Uani 1 1 d . . . . .
N21 N 0.7978(2) 0.75919(16) 0.23004(16) 0.0283(9) Uani 1 1 d . . . . .
C11 C 0.6176(3) 0.8885(2) 0.3344(2) 0.0327(11) Uani 1 1 d . . . . .
H11A H 0.5826 0.8621 0.3618 0.049 Uiso 1 1 calc R U . . .
H11B H 0.5801 0.9063 0.3025 0.049 Uiso 1 1 calc R U . . .
H11C H 0.6449 0.9247 0.3566 0.049 Uiso 1 1 calc R U . . .
C21 C 0.6871(3) 0.84606(19) 0.3073(2) 0.0278(10) Uani 1 1 d . . . . .
C31 C 0.6680(3) 0.81801(19) 0.2520(2) 0.0290(11) Uani 1 1 d . . . . .
H31 H 0.6102 0.8250 0.2379 0.035 Uiso 1 1 calc R U . . .
C41 C 0.7198(3) 0.78132(19) 0.2137(2) 0.0252(10) Uani 1 1 d . . . . .
C51 C 0.6865(3) 0.7711(2) 0.1515(2) 0.0337(11) Uani 1 1 d . . . . .
H51A H 0.7080 0.8062 0.1256 0.051 Uiso 1 1 calc R U . . .
H51B H 0.6228 0.7717 0.1513 0.051 Uiso 1 1 calc R U . . .
H51C H 0.7068 0.7286 0.1366 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7815(3) 0.87670(19) 0.3875(2) 0.0289(10) Uani 1 1 d . . . . .
C22 C 0.7572(3) 0.8571(2) 0.4452(2) 0.0322(11) Uani 1 1 d . . . . .
C32 C 0.7833(3) 0.8956(2) 0.4932(2) 0.0424(13) Uani 1 1 d . . . . .
H32 H 0.7678 0.8831 0.5326 0.051 Uiso 1 1 calc R U . . .
C42 C 0.8312(3) 0.9517(2) 0.4846(2) 0.0444(13) Uani 1 1 d . . . . .
H42 H 0.8485 0.9776 0.5181 0.053 Uiso 1 1 calc R U . . .
C52 C 0.8539(3) 0.9701(2) 0.4279(2) 0.0400(12) Uani 1 1 d . . . . .
H52 H 0.8857 1.0096 0.4225 0.048 Uiso 1 1 calc R U . . .
C62 C 0.8320(3) 0.9332(2) 0.3788(2) 0.0322(11) Uani 1 1 d . . . . .
C72 C 0.7043(3) 0.7961(2) 0.4562(2) 0.0347(11) Uani 1 1 d . . . . .
H72 H 0.6860 0.7778 0.4165 0.042 Uiso 1 1 calc R U . . .
C82 C 0.6225(3) 0.8113(2) 0.4915(2) 0.0440(13) Uani 1 1 d . . . . .
H82A H 0.6389 0.8291 0.5309 0.066 Uiso 1 1 calc R U . . .
H82B H 0.5888 0.7710 0.4968 0.066 Uiso 1 1 calc R U . . .
H82C H 0.5873 0.8436 0.4696 0.066 Uiso 1 1 calc R U . . .
C92 C 0.7576(4) 0.7443(2) 0.4886(2) 0.0483(14) Uani 1 1 d . . . . .
H92A H 0.8059 0.7305 0.4633 0.072 Uiso 1 1 calc R U . . .
H92B H 0.7207 0.7063 0.4973 0.072 Uiso 1 1 calc R U . . .
H92C H 0.7807 0.7624 0.5262 0.072 Uiso 1 1 calc R U . . .
C102 C 0.8598(3) 0.9530(2) 0.3164(2) 0.0393(12) Uani 1 1 d . . . . .
H102 H 0.8646 0.9118 0.2922 0.047 Uiso 1 1 calc R U . . .
C112 C 0.7934(4) 0.9957(3) 0.2858(3) 0.0635(18) Uani 1 1 d . . . . .
H11D H 0.7384 0.9717 0.2819 0.095 Uiso 1 1 calc R U . . .
H11E H 0.8139 1.0078 0.2459 0.095 Uiso 1 1 calc R U . . .
H11F H 0.7845 1.0355 0.3096 0.095 Uiso 1 1 calc R U . . .
C122 C 0.9472(3) 0.9864(3) 0.3150(3) 0.0511(14) Uani 1 1 d . . . . .
H12A H 0.9439 1.0285 0.3361 0.077 Uiso 1 1 calc R U . . .
H12B H 0.9637 0.9941 0.2733 0.077 Uiso 1 1 calc R U . . .
H12C H 0.9908 0.9585 0.3347 0.077 Uiso 1 1 calc R U . . .
C13 C 0.8484(3) 0.7261(2) 0.18566(19) 0.0272(10) Uani 1 1 d . . . . .
C23 C 0.8489(3) 0.6570(2) 0.1842(2) 0.0326(11) Uani 1 1 d . . . . .
C33 C 0.8999(3) 0.6260(2) 0.1424(2) 0.0421(13) Uani 1 1 d . . . . .
H33 H 0.9009 0.5794 0.1410 0.051 Uiso 1 1 calc R U . . .
C43 C 0.9493(3) 0.6613(3) 0.1025(2) 0.0439(13) Uani 1 1 d . . . . .
H43 H 0.9833 0.6390 0.0737 0.053 Uiso 1 1 calc R U . . .
C53 C 0.9490(3) 0.7287(3) 0.1046(2) 0.0412(13) Uani 1 1 d . . . . .
H53 H 0.9839 0.7529 0.0776 0.049 Uiso 1 1 calc R U . . .
C63 C 0.8986(3) 0.7620(2) 0.1459(2) 0.0321(11) Uani 1 1 d . . . . .
C73 C 0.7952(3) 0.6178(2) 0.2268(2) 0.0396(12) Uani 1 1 d . . . . .
H73 H 0.7867 0.6453 0.2633 0.048 Uiso 1 1 calc R U . . .
C83 C 0.7058(4) 0.6031(3) 0.2005(3) 0.0580(16) Uani 1 1 d . . . . .
H83A H 0.6745 0.6443 0.1936 0.087 Uiso 1 1 calc R U . . .
H83B H 0.6733 0.5757 0.2286 0.087 Uiso 1 1 calc R U . . .
H83C H 0.7120 0.5796 0.1624 0.087 Uiso 1 1 calc R U . . .
C93 C 0.8386(4) 0.5543(2) 0.2468(3) 0.0590(17) Uani 1 1 d . . . . .
H93A H 0.8421 0.5242 0.2126 0.089 Uiso 1 1 calc R U . . .
H93B H 0.8043 0.5340 0.2785 0.089 Uiso 1 1 calc R U . . .
H93C H 0.8973 0.5638 0.2620 0.089 Uiso 1 1 calc R U . . .
C103 C 0.9009(3) 0.8363(2) 0.1485(2) 0.0381(12) Uani 1 1 d . . . . .
H103 H 0.8511 0.8514 0.1733 0.046 Uiso 1 1 calc R U . . .
C113 C 0.8924(4) 0.8678(3) 0.0869(2) 0.0543(15) Uani 1 1 d . . . . .
H11G H 0.9435 0.8568 0.0631 0.081 Uiso 1 1 calc R U . . .
H11H H 0.8884 0.9156 0.0913 0.081 Uiso 1 1 calc R U . . .
H11I H 0.8399 0.8514 0.0666 0.081 Uiso 1 1 calc R U . . .
C123 C 0.9850(4) 0.8591(3) 0.1787(3) 0.0568(16) Uani 1 1 d . . . . .
H12D H 0.9906 0.8386 0.2183 0.085 Uiso 1 1 calc R U . . .
H12E H 0.9838 0.9070 0.1832 0.085 Uiso 1 1 calc R U . . .
H12F H 1.0345 0.8465 0.1540 0.085 Uiso 1 1 calc R U . . .
C14 C 0.9476(4) 0.7109(3) 0.3155(3) 0.0579(17) Uani 1 1 d . . . . .
C24 C 0.9502(4) 0.7513(3) 0.3652(3) 0.0494(14) Uani 1 1 d . . . . .
H24 H 0.9083 0.7437 0.3953 0.059 Uiso 1 1 calc R U . . .
C34 C 1.0132(3) 0.8059(2) 0.3757(2) 0.0398(13) Uani 1 1 d . . . . .
C44 C 1.0031(4) 0.8459(2) 0.4249(2) 0.0422(13) Uani 1 1 d . . . . .
H44 H 0.9544 0.8398 0.4500 0.051 Uiso 1 1 calc R U . . .
C54 C 1.0616(3) 0.8940(2) 0.4382(2) 0.0430(13) Uani 1 1 d . . . . .
H54 H 1.0528 0.9212 0.4721 0.052 Uiso 1 1 calc R U . . .
C64 C 1.1329(3) 0.9037(2) 0.4032(2) 0.0402(12) Uani 1 1 d . . . . .
H64 H 1.1738 0.9371 0.4131 0.048 Uiso 1 1 calc R U . . .
C74 C 1.1446(4) 0.8649(3) 0.3538(2) 0.0447(13) Uani 1 1 d . . . . .
H74 H 1.1937 0.8714 0.3291 0.054 Uiso 1 1 calc R U . . .
C84 C 1.0847(4) 0.8159(2) 0.3399(2) 0.0451(14) Uani 1 1 d . . . . .
H84 H 1.0929 0.7891 0.3056 0.054 Uiso 1 1 calc R U . . .
Fe2 Fe 0.35069(4) 0.71191(3) 0.31717(3) 0.02796(19) Uani 1 1 d . . . . .
N15 N 0.2955(2) 0.71790(16) 0.23679(16) 0.0267(8) Uani 1 1 d . . . . .
N25 N 0.2619(2) 0.65486(16) 0.35214(16) 0.0262(8) Uani 1 1 d . . . . .
C15 C 0.1794(3) 0.6986(2) 0.1626(2) 0.0358(12) Uani 1 1 d . . . . .
H15A H 0.2087 0.7335 0.1403 0.054 Uiso 1 1 calc R U . . .
H15B H 0.1172 0.7085 0.1649 0.054 Uiso 1 1 calc R U . . .
H15C H 0.1873 0.6566 0.1419 0.054 Uiso 1 1 calc R U . . .
C25 C 0.2174(3) 0.6942(2) 0.2245(2) 0.0274(10) Uani 1 1 d . . . . .
C35 C 0.1672(3) 0.6619(2) 0.2666(2) 0.0291(10) Uani 1 1 d . . . . .
H35 H 0.1094 0.6525 0.2539 0.035 Uiso 1 1 calc R U . . .
C45 C 0.1880(3) 0.64098(19) 0.3243(2) 0.0272(10) Uani 1 1 d . . . . .
C55 C 0.1215(3) 0.5997(2) 0.3564(2) 0.0369(12) Uani 1 1 d . . . . .
H55A H 0.1486 0.5588 0.3701 0.055 Uiso 1 1 calc R U . . .
H55B H 0.0731 0.5896 0.3289 0.055 Uiso 1 1 calc R U . . .
H55C H 0.0997 0.6240 0.3910 0.055 Uiso 1 1 calc R U . . .
C16 C 0.3483(3) 0.7413(2) 0.1889(2) 0.0279(10) Uani 1 1 d . . . . .
C26 C 0.3605(3) 0.8093(2) 0.1817(2) 0.0312(11) Uani 1 1 d . . . . .
C36 C 0.4184(3) 0.8297(2) 0.1387(2) 0.0371(12) Uani 1 1 d . . . . .
H36 H 0.4288 0.8754 0.1337 0.045 Uiso 1 1 calc R U . . .
C46 C 0.4614(3) 0.7856(2) 0.1029(2) 0.0388(12) Uani 1 1 d . . . . .
H46 H 0.4999 0.8008 0.0730 0.047 Uiso 1 1 calc R U . . .
C56 C 0.4484(3) 0.7200(2) 0.1106(2) 0.0353(11) Uani 1 1 d . . . . .
H56 H 0.4787 0.6898 0.0861 0.042 Uiso 1 1 calc R U . . .
C66 C 0.3923(3) 0.6964(2) 0.1533(2) 0.0317(11) Uani 1 1 d . . . . .
C76 C 0.3107(3) 0.8579(2) 0.2188(2) 0.0345(11) Uani 1 1 d . . . . .
H76 H 0.3015 0.8377 0.2590 0.041 Uiso 1 1 calc R U . . .
C86 C 0.2223(4) 0.8714(2) 0.1916(2) 0.0466(14) Uani 1 1 d . . . . .
H86A H 0.2290 0.8901 0.1514 0.070 Uiso 1 1 calc R U . . .
H86B H 0.1910 0.9026 0.2169 0.070 Uiso 1 1 calc R U . . .
H86C H 0.1893 0.8303 0.1888 0.070 Uiso 1 1 calc R U . . .
C96 C 0.3586(4) 0.9226(2) 0.2286(3) 0.0517(15) Uani 1 1 d . . . . .
H96A H 0.4174 0.9137 0.2440 0.078 Uiso 1 1 calc R U . . .
H96B H 0.3271 0.9493 0.2577 0.078 Uiso 1 1 calc R U . . .
H96C H 0.3622 0.9463 0.1906 0.078 Uiso 1 1 calc R U . . .
C106 C 0.3821(3) 0.6228(2) 0.1610(2) 0.0366(12) Uani 1 1 d . . . . .
H106 H 0.3355 0.6151 0.1910 0.044 Uiso 1 1 calc R U . . .
C116 C 0.3548(4) 0.5893(2) 0.1028(2) 0.0495(14) Uani 1 1 d . . . . .
H11J H 0.2977 0.6058 0.0899 0.074 Uiso 1 1 calc R U . . .
H11K H 0.3515 0.5417 0.1091 0.074 Uiso 1 1 calc R U . . .
H11L H 0.3975 0.5987 0.0718 0.074 Uiso 1 1 calc R U . . .
C126 C 0.4658(4) 0.5934(3) 0.1858(3) 0.0564(15) Uani 1 1 d . . . . .
H12G H 0.5131 0.6014 0.1577 0.085 Uiso 1 1 calc R U . . .
H12H H 0.4583 0.5460 0.1913 0.085 Uiso 1 1 calc R U . . .
H12I H 0.4801 0.6138 0.2245 0.085 Uiso 1 1 calc R U . . .
C17 C 0.2812(3) 0.62586(19) 0.4092(2) 0.0292(11) Uani 1 1 d . . . . .
C27 C 0.2623(3) 0.6593(2) 0.4621(2) 0.0309(11) Uani 1 1 d . . . . .
C37 C 0.2889(3) 0.6326(2) 0.5158(2) 0.0340(11) Uani 1 1 d . . . . .
H37 H 0.2762 0.6552 0.5519 0.041 Uiso 1 1 calc R U . . .
C47 C 0.3333(3) 0.5742(2) 0.5187(2) 0.0377(12) Uani 1 1 d . . . . .
H47 H 0.3522 0.5569 0.5562 0.045 Uiso 1 1 calc R U . . .
C57 C 0.3499(3) 0.5415(2) 0.4665(2) 0.0373(12) Uani 1 1 d . . . . .
H57 H 0.3792 0.5005 0.4687 0.045 Uiso 1 1 calc R U . . .
C67 C 0.3257(3) 0.5653(2) 0.4109(2) 0.0325(11) Uani 1 1 d . . . . .
C77 C 0.2111(3) 0.7229(2) 0.4624(2) 0.0335(11) Uani 1 1 d . . . . .
H77 H 0.1958 0.7347 0.4200 0.040 Uiso 1 1 calc R U . . .
C87 C 0.2648(4) 0.7784(2) 0.4896(2) 0.0456(14) Uani 1 1 d . . . . .
H87A H 0.2769 0.7689 0.5319 0.068 Uiso 1 1 calc R U . . .
H87B H 0.2323 0.8197 0.4862 0.068 Uiso 1 1 calc R U . . .
H87C H 0.3197 0.7824 0.4681 0.068 Uiso 1 1 calc R U . . .
C97 C 0.1279(3) 0.7150(3) 0.4971(2) 0.0452(13) Uani 1 1 d . . . . .
H97A H 0.0931 0.6796 0.4793 0.068 Uiso 1 1 calc R U . . .
H97B H 0.0948 0.7561 0.4955 0.068 Uiso 1 1 calc R U . . .
H97C H 0.1420 0.7043 0.5389 0.068 Uiso 1 1 calc R U . . .
C107 C 0.3450(3) 0.5262(2) 0.3554(2) 0.0395(12) Uani 1 1 d . . . . .
H107 H 0.3177 0.5492 0.3203 0.047 Uiso 1 1 calc R U . . .
C117 C 0.4407(4) 0.5203(3) 0.3444(3) 0.0559(16) Uani 1 1 d . . . . .
H11M H 0.4653 0.5640 0.3376 0.084 Uiso 1 1 calc R U . . .
H11N H 0.4501 0.4928 0.3090 0.084 Uiso 1 1 calc R U . . .
H11O H 0.4692 0.5001 0.3793 0.084 Uiso 1 1 calc R U . . .
C127 C 0.3055(5) 0.4578(3) 0.3597(3) 0.0695(19) Uani 1 1 d . . . . .
H12J H 0.3362 0.4326 0.3907 0.104 Uiso 1 1 calc R U . . .
H12K H 0.3108 0.4354 0.3210 0.104 Uiso 1 1 calc R U . . .
H12L H 0.2439 0.4614 0.3699 0.104 Uiso 1 1 calc R U . . .
C18 C 0.4524(4) 0.7736(3) 0.3103(3) 0.0540(16) Uani 1 1 d . . . . .
C28 C 0.4551(4) 0.7444(2) 0.3654(3) 0.0475(14) Uani 1 1 d . . . . .
H28 H 0.4143 0.7588 0.3941 0.057 Uiso 1 1 calc R U . . .
C38 C 0.5167(3) 0.6920(2) 0.3839(2) 0.0382(12) Uani 1 1 d . . . . .
C48 C 0.5883(4) 0.6741(2) 0.3503(2) 0.0454(14) Uani 1 1 d . . . . .
H48 H 0.5975 0.6939 0.3124 0.054 Uiso 1 1 calc R U . . .
C58 C 0.6465(4) 0.6274(2) 0.3721(3) 0.0465(14) Uani 1 1 d . . . . .
H58 H 0.6953 0.6152 0.3490 0.056 Uiso 1 1 calc R U . . .
C68 C 0.6334(3) 0.5990(2) 0.4266(2) 0.0450(13) Uani 1 1 d . . . . .
H68 H 0.6734 0.5674 0.4418 0.054 Uiso 1 1 calc R U . . .
C78 C 0.5622(3) 0.6162(2) 0.4594(2) 0.0443(13) Uani 1 1 d . . . . .
H78 H 0.5528 0.5961 0.4972 0.053 Uiso 1 1 calc R U . . .
C88 C 0.5047(3) 0.6622(2) 0.4382(2) 0.0391(12) Uani 1 1 d . . . . .
H88 H 0.4557 0.6737 0.4615 0.047 Uiso 1 1 calc R U . . .
C10 C 0.8598(8) 0.5214(5) 0.4073(5) 0.098(4) Uani 0.741(13) 1 d D U P A 1
H10A H 0.8584 0.5691 0.4132 0.147 Uiso 0.741(13) 1 calc R U P A 1
H10B H 0.8008 0.5054 0.3991 0.147 Uiso 0.741(13) 1 calc R U P A 1
H10C H 0.8971 0.5110 0.3734 0.147 Uiso 0.741(13) 1 calc R U P A 1
C20 C 0.8938(9) 0.4903(6) 0.4606(6) 0.094(4) Uani 0.741(13) 1 d D U P A 1
H20A H 0.8925 0.4421 0.4555 0.112 Uiso 0.741(13) 1 calc R U P A 1
H20B H 0.8570 0.5017 0.4952 0.112 Uiso 0.741(13) 1 calc R U P A 1
C30 C 0.9818(8) 0.5116(5) 0.4722(5) 0.093(4) Uani 0.741(13) 1 d D U P A 1
H30A H 1.0188 0.4964 0.4390 0.111 Uiso 0.741(13) 1 calc R U P A 1
H30B H 0.9831 0.5602 0.4722 0.111 Uiso 0.741(13) 1 calc R U P A 1
C40 C 0.8684(15) 0.5849(11) 0.4246(11) 0.090(8) Uani 0.259(13) 1 d D U P A 2
H40A H 0.8274 0.6029 0.4536 0.135 Uiso 0.259(13) 1 calc R U P A 2
H40B H 0.8437 0.5888 0.3841 0.135 Uiso 0.259(13) 1 calc R U P A 2
H40C H 0.9231 0.6093 0.4271 0.135 Uiso 0.259(13) 1 calc R U P A 2
C50 C 0.887(4) 0.504(2) 0.441(3) 0.14(3) Uani 0.259(13) 1 d D U P A 2
H50A H 0.9002 0.4768 0.4050 0.173 Uiso 0.259(13) 1 calc R U P A 2
H50B H 0.8427 0.4835 0.4659 0.173 Uiso 0.259(13) 1 calc R U P A 2
C60 C 0.978(3) 0.5309(16) 0.4790(17) 0.093(4) Uani 0.259(13) 1 d D U P A 2
H60A H 1.0211 0.5473 0.4504 0.111 Uiso 0.259(13) 1 calc R U P A 2
H60B H 0.9614 0.5677 0.5056 0.111 Uiso 0.259(13) 1 calc R U P A 2
C70 C 0.4856(5) 0.9774(3) 0.4751(3) 0.071(2) Uani 1 1 d . . . . .
H70A H 0.5311 0.9776 0.4441 0.085 Uiso 1 1 calc R U . . .
H70B H 0.4829 0.9323 0.4915 0.085 Uiso 1 1 calc R U . . .
C80 C 0.4020(5) 0.9917(3) 0.4456(3) 0.078(2) Uani 1 1 d . . . . .
H80A H 0.4043 1.0366 0.4288 0.093 Uiso 1 1 calc R U . . .
H80B H 0.3560 0.9911 0.4762 0.093 Uiso 1 1 calc R U . . .
C90 C 0.3770(5) 0.9451(3) 0.3964(4) 0.086(2) Uani 1 1 d . . . . .
H90A H 0.4219 0.9453 0.3657 0.129 Uiso 1 1 calc R U . . .
H90B H 0.3214 0.9589 0.3785 0.129 Uiso 1 1 calc R U . . .
H90C H 0.3711 0.9008 0.4129 0.129 Uiso 1 1 calc R U . . .
H14A H 0.992(4) 0.720(3) 0.279(3) 0.068(19) Uiso 1 1 d . . . . .
H14B H 0.919(6) 0.670(4) 0.332(4) 0.14(3) Uiso 1 1 d . . . . .
H18A H 0.425(5) 0.824(4) 0.313(4) 0.13(3) Uiso 1 1 d . . . . .
H18B H 0.496(4) 0.760(3) 0.273(3) 0.08(2) Uiso 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'
Fe Fe 0.3463 0.8444 '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'
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
N11 Fe1 N21 95.97(15) . .
N11 Fe1 C14 159.0(2) . .
N21 Fe1 C14 104.0(2) . .
N11 Fe1 C24 120.1(2) . .
N21 Fe1 C24 143.9(2) . .
C14 Fe1 C24 40.2(2) . .
C21 N11 C12 119.8(4) . .
C21 N11 Fe1 122.6(3) . .
C12 N11 Fe1 117.5(3) . .
C41 N21 C13 117.8(4) . .
C41 N21 Fe1 123.0(3) . .
C13 N21 Fe1 119.0(3) . .
C21 C11 H11A 109.5 . .
C21 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C21 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N11 C21 C31 123.8(4) . .
N11 C21 C11 119.4(4) . .
C31 C21 C11 116.8(4) . .
C21 C31 C41 130.5(4) . .
C21 C31 H31 114.7 . .
C41 C31 H31 114.7 . .
N21 C41 C31 122.4(4) . .
N21 C41 C51 120.4(4) . .
C31 C41 C51 117.1(4) . .
C41 C51 H51A 109.5 . .
C41 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C41 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C22 C12 C62 120.9(4) . .
C22 C12 N11 121.0(4) . .
C62 C12 N11 117.9(4) . .
C32 C22 C12 118.2(4) . .
C32 C22 C72 119.5(4) . .
C12 C22 C72 122.3(4) . .
C42 C32 C22 121.0(5) . .
C42 C32 H32 119.5 . .
C22 C32 H32 119.5 . .
C52 C42 C32 120.0(5) . .
C52 C42 H42 120.0 . .
C32 C42 H42 120.0 . .
C62 C52 C42 121.8(5) . .
C62 C52 H52 119.1 . .
C42 C52 H52 119.1 . .
C52 C62 C12 118.2(5) . .
C52 C62 C102 121.3(4) . .
C12 C62 C102 120.5(4) . .
C22 C72 C92 111.3(4) . .
C22 C72 C82 111.6(4) . .
C92 C72 C82 109.9(4) . .
C22 C72 H72 108.0 . .
C92 C72 H72 108.0 . .
C82 C72 H72 108.0 . .
C72 C82 H82A 109.5 . .
C72 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C72 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C72 C92 H92A 109.5 . .
C72 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C72 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C112 C102 C122 109.3(4) . .
C112 C102 C62 111.9(4) . .
C122 C102 C62 113.7(4) . .
C112 C102 H102 107.2 . .
C122 C102 H102 107.2 . .
C62 C102 H102 107.2 . .
C102 C112 H11D 109.5 . .
C102 C112 H11E 109.5 . .
H11D C112 H11E 109.5 . .
C102 C112 H11F 109.5 . .
H11D C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
C102 C122 H12A 109.5 . .
C102 C122 H12B 109.5 . .
H12A C122 H12B 109.5 . .
C102 C122 H12C 109.5 . .
H12A C122 H12C 109.5 . .
H12B C122 H12C 109.5 . .
C63 C13 C23 120.5(4) . .
C63 C13 N21 120.2(4) . .
C23 C13 N21 119.2(4) . .
C33 C23 C13 118.5(4) . .
C33 C23 C73 120.5(4) . .
C13 C23 C73 121.0(4) . .
C23 C33 C43 121.4(5) . .
C23 C33 H33 119.3 . .
C43 C33 H33 119.3 . .
C53 C43 C33 119.8(5) . .
C53 C43 H43 120.1 . .
C33 C43 H43 120.1 . .
C43 C53 C63 120.9(5) . .
C43 C53 H53 119.6 . .
C63 C53 H53 119.6 . .
C53 C63 C13 119.1(4) . .
C53 C63 C103 120.0(4) . .
C13 C63 C103 120.9(4) . .
C23 C73 C83 111.4(4) . .
C23 C73 C93 113.4(4) . .
C83 C73 C93 109.7(4) . .
C23 C73 H73 107.4 . .
C83 C73 H73 107.4 . .
C93 C73 H73 107.4 . .
C73 C83 H83A 109.5 . .
C73 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C73 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C73 C93 H93A 109.5 . .
C73 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C73 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C63 C103 C113 112.7(4) . .
C63 C103 C123 110.0(4) . .
C113 C103 C123 109.4(4) . .
C63 C103 H103 108.2 . .
C113 C103 H103 108.2 . .
C123 C103 H103 108.2 . .
C103 C113 H11G 109.5 . .
C103 C113 H11H 109.5 . .
H11G C113 H11H 109.5 . .
C103 C113 H11I 109.5 . .
H11G C113 H11I 109.5 . .
H11H C113 H11I 109.5 . .
C103 C123 H12D 109.5 . .
C103 C123 H12E 109.5 . .
H12D C123 H12E 109.5 . .
C103 C123 H12F 109.5 . .
H12D C123 H12F 109.5 . .
H12E C123 H12F 109.5 . .
C24 C14 Fe1 70.8(3) . .
C24 C14 H14A 120(3) . .
Fe1 C14 H14A 109(3) . .
C24 C14 H14B 102(5) . .
Fe1 C14 H14B 103(5) . .
H14A C14 H14B 134(6) . .
C14 C24 C34 125.6(6) . .
C14 C24 Fe1 68.9(3) . .
C34 C24 Fe1 114.1(3) . .
C14 C24 H24 117.2 . .
C34 C24 H24 117.2 . .
Fe1 C24 H24 87.0 . .
C44 C34 C84 118.2(5) . .
C44 C34 C24 119.0(5) . .
C84 C34 C24 122.6(5) . .
C54 C44 C34 121.2(5) . .
C54 C44 H44 119.4 . .
C34 C44 H44 119.4 . .
C44 C54 C64 120.9(5) . .
C44 C54 H54 119.6 . .
C64 C54 H54 119.6 . .
C54 C64 C74 119.3(5) . .
C54 C64 H64 120.3 . .
C74 C64 H64 120.3 . .
C64 C74 C84 119.9(5) . .
C64 C74 H74 120.0 . .
C84 C74 H74 120.0 . .
C34 C84 C74 120.4(5) . .
C34 C84 H84 119.8 . .
C74 C84 H84 119.8 . .
N25 Fe2 N15 95.99(15) . .
N25 Fe2 C18 160.9(2) . .
N15 Fe2 C18 102.5(2) . .
N25 Fe2 C28 122.10(19) . .
N15 Fe2 C28 141.90(19) . .
C18 Fe2 C28 39.5(2) . .
C25 N15 C16 119.4(4) . .
C25 N15 Fe2 123.0(3) . .
C16 N15 Fe2 117.1(3) . .
C45 N25 C17 119.9(4) . .
C45 N25 Fe2 122.7(3) . .
C17 N25 Fe2 117.4(3) . .
C25 C15 H15A 109.5 . .
C25 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C25 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N15 C25 C35 123.0(4) . .
N15 C25 C15 120.9(4) . .
C35 C25 C15 116.0(4) . .
C45 C35 C25 130.5(4) . .
C45 C35 H35 114.8 . .
C25 C35 H35 114.8 . .
N25 C45 C35 123.8(4) . .
N25 C45 C55 118.7(4) . .
C35 C45 C55 117.4(4) . .
C45 C55 H55A 109.5 . .
C45 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C45 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C66 C16 C26 120.9(4) . .
C66 C16 N15 119.4(4) . .
C26 C16 N15 119.4(4) . .
C36 C26 C16 117.7(4) . .
C36 C26 C76 121.3(4) . .
C16 C26 C76 121.0(4) . .
C46 C36 C26 121.6(4) . .
C46 C36 H36 119.2 . .
C26 C36 H36 119.2 . .
C56 C46 C36 119.6(5) . .
C56 C46 H46 120.2 . .
C36 C46 H46 120.2 . .
C46 C56 C66 121.6(5) . .
C46 C56 H56 119.2 . .
C66 C56 H56 119.2 . .
C56 C66 C16 118.6(4) . .
C56 C66 C106 119.2(4) . .
C16 C66 C106 122.2(4) . .
C86 C76 C26 111.2(4) . .
C86 C76 C96 109.5(4) . .
C26 C76 C96 113.5(4) . .
C86 C76 H76 107.5 . .
C26 C76 H76 107.5 . .
C96 C76 H76 107.5 . .
C76 C86 H86A 109.5 . .
C76 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C76 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C76 C96 H96A 109.5 . .
C76 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C76 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C126 C106 C66 110.1(4) . .
C126 C106 C116 111.0(4) . .
C66 C106 C116 112.0(4) . .
C126 C106 H106 107.9 . .
C66 C106 H106 107.9 . .
C116 C106 H106 107.9 . .
C106 C116 H11J 109.5 . .
C106 C116 H11K 109.5 . .
H11J C116 H11K 109.5 . .
C106 C116 H11L 109.5 . .
H11J C116 H11L 109.5 . .
H11K C116 H11L 109.5 . .
C106 C126 H12G 109.5 . .
C106 C126 H12H 109.5 . .
H12G C126 H12H 109.5 . .
C106 C126 H12I 109.5 . .
H12G C126 H12I 109.5 . .
H12H C126 H12I 109.5 . .
C27 C17 C67 120.6(4) . .
C27 C17 N25 120.5(4) . .
C67 C17 N25 118.7(4) . .
C37 C27 C17 118.8(4) . .
C37 C27 C77 119.0(4) . .
C17 C27 C77 122.2(4) . .
C27 C37 C47 121.8(5) . .
C27 C37 H37 119.1 . .
C47 C37 H37 119.1 . .
C57 C47 C37 118.6(5) . .
C57 C47 H47 120.7 . .
C37 C47 H47 120.7 . .
C47 C57 C67 122.9(4) . .
C47 C57 H57 118.5 . .
C67 C57 H57 118.5 . .
C57 C67 C17 117.2(4) . .
C57 C67 C107 120.0(4) . .
C17 C67 C107 122.7(4) . .
C97 C77 C27 110.7(4) . .
C97 C77 C87 109.4(4) . .
C27 C77 C87 110.9(4) . .
C97 C77 H77 108.6 . .
C27 C77 H77 108.6 . .
C87 C77 H77 108.6 . .
C77 C87 H87A 109.5 . .
C77 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C77 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C77 C97 H97A 109.5 . .
C77 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C77 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
C117 C107 C67 112.5(4) . .
C117 C107 C127 109.2(4) . .
C67 C107 C127 110.5(4) . .
C117 C107 H107 108.2 . .
C67 C107 H107 108.2 . .
C127 C107 H107 108.2 . .
C107 C117 H11M 109.5 . .
C107 C117 H11N 109.5 . .
H11M C117 H11N 109.5 . .
C107 C117 H11O 109.5 . .
H11M C117 H11O 109.5 . .
H11N C117 H11O 109.5 . .
C107 C127 H12J 109.5 . .
C107 C127 H12K 109.5 . .
H12J C127 H12K 109.5 . .
C107 C127 H12L 109.5 . .
H12J C127 H12L 109.5 . .
H12K C127 H12L 109.5 . .
C28 C18 Fe2 71.0(3) . .
C28 C18 H18A 111(4) . .
Fe2 C18 H18A 106(4) . .
C28 C18 H18B 124(3) . .
Fe2 C18 H18B 112(3) . .
H18A C18 H18B 120(5) . .
C18 C28 C38 125.2(6) . .
C18 C28 Fe2 69.5(3) . .
C38 C28 Fe2 114.3(3) . .
C18 C28 H28 117.4 . .
C38 C28 H28 117.4 . .
Fe2 C28 H28 86.2 . .
C88 C38 C48 118.6(5) . .
C88 C38 C28 118.2(5) . .
C48 C38 C28 123.1(5) . .
C38 C48 C58 120.1(5) . .
C38 C48 H48 119.9 . .
C58 C48 H48 119.9 . .
C68 C58 C48 120.0(5) . .
C68 C58 H58 120.0 . .
C48 C58 H58 120.0 . .
C58 C68 C78 119.7(5) . .
C58 C68 H68 120.1 . .
C78 C68 H68 120.1 . .
C88 C78 C68 120.5(5) . .
C88 C78 H78 119.7 . .
C68 C78 H78 119.7 . .
C38 C88 C78 121.0(5) . .
C38 C88 H88 119.5 . .
C78 C88 H88 119.5 . .
C20 C10 H10A 109.5 . .
C20 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C20 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C10 C20 C30 110.1(12) . .
C10 C20 H20A 109.6 . .
C30 C20 H20A 109.6 . .
C10 C20 H20B 109.6 . .
C30 C20 H20B 109.6 . .
H20A C20 H20B 108.1 . .
C30 C30 C20 114.2(17) 3_766 .
C30 C30 H30A 108.7 3_766 .
C20 C30 H30A 108.7 . .
C30 C30 H30B 108.7 3_766 .
C20 C30 H30B 108.7 . .
H30A C30 H30B 107.6 . .
C50 C40 H40A 109.5 . .
C50 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C50 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C40 C50 C60 86(3) . .
C40 C50 H50A 114.3 . .
C60 C50 H50A 114.3 . .
C40 C50 H50B 114.3 . .
C60 C50 H50B 114.3 . .
H50A C50 H50B 111.4 . .
C60 C60 C50 111(4) 3_766 .
C60 C60 H60A 109.4 3_766 .
C50 C60 H60A 109.4 . .
C60 C60 H60B 109.4 3_766 .
C50 C60 H60B 109.4 . .
H60A C60 H60B 108.0 . .
C80 C70 C70 117.3(8) . 3_676
C80 C70 H70A 108.0 . .
C70 C70 H70A 108.0 3_676 .
C80 C70 H70B 108.0 . .
C70 C70 H70B 108.0 3_676 .
H70A C70 H70B 107.2 . .
C70 C80 C90 114.8(6) . .
C70 C80 H80A 108.6 . .
C90 C80 H80A 108.6 . .
C70 C80 H80B 108.6 . .
C90 C80 H80B 108.6 . .
H80A C80 H80B 107.5 . .
C80 C90 H90A 109.5 . .
C80 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C80 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N11 1.955(4) .
Fe1 N21 1.977(4) .
Fe1 C14 1.996(6) .
Fe1 C24 2.020(5) .
N11 C21 1.322(6) .
N11 C12 1.422(6) .
N21 C41 1.329(6) .
N21 C13 1.436(5) .
C11 C21 1.508(6) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C21 C31 1.387(6) .
C31 C41 1.393(6) .
C31 H31 0.9500 .
C41 C51 1.489(6) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C12 C22 1.403(6) .
C12 C62 1.404(6) .
C22 C32 1.382(6) .
C22 C72 1.508(6) .
C32 C42 1.374(7) .
C32 H32 0.9500 .
C42 C52 1.371(7) .
C42 H42 0.9500 .
C52 C62 1.367(6) .
C52 H52 0.9500 .
C62 C102 1.518(7) .
C72 C92 1.515(7) .
C72 C82 1.526(7) .
C72 H72 1.0000 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C102 C112 1.499(7) .
C102 C122 1.508(7) .
C102 H102 1.0000 .
C112 H11D 0.9800 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C122 H12A 0.9800 .
C122 H12B 0.9800 .
C122 H12C 0.9800 .
C13 C63 1.392(6) .
C13 C23 1.409(6) .
C23 C33 1.380(7) .
C23 C73 1.498(7) .
C33 C43 1.380(7) .
C33 H33 0.9500 .
C43 C53 1.375(7) .
C43 H43 0.9500 .
C53 C63 1.389(7) .
C53 H53 0.9500 .
C63 C103 1.514(6) .
C73 C83 1.518(7) .
C73 C93 1.520(7) .
C73 H73 1.0000 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C103 C113 1.522(7) .
C103 C123 1.523(7) .
C103 H103 1.0000 .
C113 H11G 0.9800 .
C113 H11H 0.9800 .
C113 H11I 0.9800 .
C123 H12D 0.9800 .
C123 H12E 0.9800 .
C123 H12F 0.9800 .
C14 C24 1.381(8) .
C14 H14A 1.08(6) .
C14 H14B 1.01(9) .
C24 C34 1.493(7) .
C24 H24 0.9500 .
C34 C44 1.378(7) .
C34 C84 1.382(8) .
C44 C54 1.361(7) .
C44 H44 0.9500 .
C54 C64 1.368(7) .
C54 H54 0.9500 .
C64 C74 1.372(7) .
C64 H64 0.9500 .
C74 C84 1.392(7) .
C74 H74 0.9500 .
C84 H84 0.9500 .
Fe2 N25 1.963(4) .
Fe2 N15 1.978(4) .
Fe2 C18 2.014(5) .
Fe2 C28 2.033(5) .
N15 C25 1.320(6) .
N15 C16 1.433(6) .
N25 C45 1.319(5) .
N25 C17 1.431(5) .
C15 C25 1.497(6) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C25 C35 1.390(6) .
C35 C45 1.389(6) .
C35 H35 0.9500 .
C45 C55 1.511(6) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C16 C66 1.393(6) .
C16 C26 1.406(6) .
C26 C36 1.382(7) .
C26 C76 1.508(6) .
C36 C46 1.379(7) .
C36 H36 0.9500 .
C46 C56 1.362(6) .
C46 H46 0.9500 .
C56 C66 1.380(6) .
C56 H56 0.9500 .
C66 C106 1.518(6) .
C76 C86 1.507(7) .
C76 C96 1.524(7) .
C76 H76 1.0000 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C106 C126 1.518(7) .
C106 C116 1.523(7) .
C106 H106 1.0000 .
C116 H11J 0.9800 .
C116 H11K 0.9800 .
C116 H11L 0.9800 .
C126 H12G 0.9800 .
C126 H12H 0.9800 .
C126 H12I 0.9800 .
C17 C27 1.398(6) .
C17 C67 1.411(6) .
C27 C37 1.373(6) .
C27 C77 1.517(6) .
C37 C47 1.374(6) .
C37 H37 0.9500 .
C47 C57 1.370(7) .
C47 H47 0.9500 .
C57 C67 1.379(6) .
C57 H57 0.9500 .
C67 C107 1.506(6) .
C77 C97 1.514(7) .
C77 C87 1.521(7) .
C77 H77 1.0000 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
C107 C117 1.501(7) .
C107 C127 1.524(7) .
C107 H107 1.0000 .
C117 H11M 0.9800 .
C117 H11N 0.9800 .
C117 H11O 0.9800 .
C127 H12J 0.9800 .
C127 H12K 0.9800 .
C127 H12L 0.9800 .
C18 C28 1.366(8) .
C18 H18A 1.11(9) .
C18 H18B 1.12(6) .
C28 C38 1.482(7) .
C28 H28 0.9500 .
C38 C88 1.370(7) .
C38 C48 1.389(7) .
C48 C58 1.391(7) .
C48 H48 0.9500 .
C58 C68 1.364(7) .
C58 H58 0.9500 .
C68 C78 1.371(7) .
C68 H68 0.9500 .
C78 C88 1.370(7) .
C78 H78 0.9500 .
C88 H88 0.9500 .
C10 C20 1.441(13) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C20 C30 1.442(13) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C30 C30 1.437(16) 3_766
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C40 C50 1.71(4) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C50 C60 1.71(4) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C60 C60 1.71(4) 3_766
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C70 C80 1.466(9) .
C70 C70 1.505(13) 3_676
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C80 C90 1.497(10) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C12 N11 C21 C31 169.0(4) . .
Fe1 N11 C21 C31 -7.5(6) . .
C12 N11 C21 C11 -11.2(6) . .
Fe1 N11 C21 C11 172.3(3) . .
N11 C21 C31 C41 -5.8(7) . .
C11 C21 C31 C41 174.4(4) . .
C13 N21 C41 C31 -175.4(4) . .
Fe1 N21 C41 C31 0.4(6) . .
C13 N21 C41 C51 0.6(6) . .
Fe1 N21 C41 C51 176.4(3) . .
C21 C31 C41 N21 9.8(7) . .
C21 C31 C41 C51 -166.4(4) . .
C21 N11 C12 C22 89.8(5) . .
Fe1 N11 C12 C22 -93.5(5) . .
C21 N11 C12 C62 -94.9(5) . .
Fe1 N11 C12 C62 81.7(4) . .
C62 C12 C22 C32 1.0(7) . .
N11 C12 C22 C32 176.1(4) . .
C62 C12 C22 C72 -178.9(4) . .
N11 C12 C22 C72 -3.9(7) . .
C12 C22 C32 C42 0.3(7) . .
C72 C22 C32 C42 -179.7(5) . .
C22 C32 C42 C52 -0.1(8) . .
C32 C42 C52 C62 -1.6(8) . .
C42 C52 C62 C12 2.9(7) . .
C42 C52 C62 C102 -178.1(5) . .
C22 C12 C62 C52 -2.6(7) . .
N11 C12 C62 C52 -177.9(4) . .
C22 C12 C62 C102 178.4(4) . .
N11 C12 C62 C102 3.1(6) . .
C32 C22 C72 C92 -68.1(6) . .
C12 C22 C72 C92 111.9(5) . .
C32 C22 C72 C82 55.1(6) . .
C12 C22 C72 C82 -125.0(5) . .
C52 C62 C102 C112 -90.8(6) . .
C12 C62 C102 C112 88.2(5) . .
C52 C62 C102 C122 33.6(6) . .
C12 C62 C102 C122 -147.4(4) . .
C41 N21 C13 C63 83.9(5) . .
Fe1 N21 C13 C63 -92.1(4) . .
C41 N21 C13 C23 -98.2(5) . .
Fe1 N21 C13 C23 85.8(4) . .
C63 C13 C23 C33 -0.3(7) . .
N21 C13 C23 C33 -178.2(4) . .
C63 C13 C23 C73 180.0(4) . .
N21 C13 C23 C73 2.1(7) . .
C13 C23 C33 C43 -0.2(7) . .
C73 C23 C33 C43 179.5(5) . .
C23 C33 C43 C53 0.8(8) . .
C33 C43 C53 C63 -1.0(8) . .
C43 C53 C63 C13 0.5(7) . .
C43 C53 C63 C103 178.5(5) . .
C23 C13 C63 C53 0.1(7) . .
N21 C13 C63 C53 178.0(4) . .
C23 C13 C63 C103 -177.9(4) . .
N21 C13 C63 C103 0.0(6) . .
C33 C23 C73 C83 -88.8(6) . .
C13 C23 C73 C83 91.0(5) . .
C33 C23 C73 C93 35.5(7) . .
C13 C23 C73 C93 -144.7(5) . .
C53 C63 C103 C113 47.1(6) . .
C13 C63 C103 C113 -134.9(5) . .
C53 C63 C103 C123 -75.2(6) . .
C13 C63 C103 C123 102.8(5) . .
Fe1 C14 C24 C34 -105.2(5) . .
C14 C24 C34 C44 174.2(5) . .
Fe1 C24 C34 C44 93.7(5) . .
C14 C24 C34 C84 -9.7(8) . .
Fe1 C24 C34 C84 -90.2(5) . .
C84 C34 C44 C54 0.0(7) . .
C24 C34 C44 C54 176.3(4) . .
C34 C44 C54 C64 -0.7(8) . .
C44 C54 C64 C74 0.9(8) . .
C54 C64 C74 C84 -0.5(8) . .
C44 C34 C84 C74 0.3(7) . .
C24 C34 C84 C74 -175.8(4) . .
C64 C74 C84 C34 -0.1(8) . .
C16 N15 C25 C35 170.3(4) . .
Fe2 N15 C25 C35 -1.2(6) . .
C16 N15 C25 C15 -7.1(6) . .
Fe2 N15 C25 C15 -178.5(3) . .
N15 C25 C35 C45 -8.2(7) . .
C15 C25 C35 C45 169.3(4) . .
C17 N25 C45 C35 -173.8(4) . .
Fe2 N25 C45 C35 3.8(6) . .
C17 N25 C45 C55 5.9(6) . .
Fe2 N25 C45 C55 -176.5(3) . .
C25 C35 C45 N25 6.8(7) . .
C25 C35 C45 C55 -172.9(4) . .
C25 N15 C16 C66 -78.5(5) . .
Fe2 N15 C16 C66 93.5(4) . .
C25 N15 C16 C26 106.6(5) . .
Fe2 N15 C16 C26 -81.4(4) . .
C66 C16 C26 C36 -0.9(7) . .
N15 C16 C26 C36 173.9(4) . .
C66 C16 C26 C76 177.9(4) . .
N15 C16 C26 C76 -7.3(7) . .
C16 C26 C36 C46 1.6(7) . .
C76 C26 C36 C46 -177.2(4) . .
C26 C36 C46 C56 -1.5(8) . .
C36 C46 C56 C66 0.6(7) . .
C46 C56 C66 C16 0.1(7) . .
C46 C56 C66 C106 -178.4(4) . .
C26 C16 C66 C56 0.1(7) . .
N15 C16 C66 C56 -174.7(4) . .
C26 C16 C66 C106 178.5(4) . .
N15 C16 C66 C106 3.7(7) . .
C36 C26 C76 C86 94.6(5) . .
C16 C26 C76 C86 -84.2(5) . .
C36 C26 C76 C96 -29.3(6) . .
C16 C26 C76 C96 151.9(5) . .
C56 C66 C106 C126 67.5(6) . .
C16 C66 C106 C126 -110.9(5) . .
C56 C66 C106 C116 -56.5(6) . .
C16 C66 C106 C116 125.1(5) . .
C45 N25 C17 C27 -94.7(5) . .
Fe2 N25 C17 C27 87.6(5) . .
C45 N25 C17 C67 90.1(5) . .
Fe2 N25 C17 C67 -87.6(4) . .
C67 C17 C27 C37 0.9(7) . .
N25 C17 C27 C37 -174.2(4) . .
C67 C17 C27 C77 -177.2(4) . .
N25 C17 C27 C77 7.7(7) . .
C17 C27 C37 C47 0.0(7) . .
C77 C27 C37 C47 178.2(4) . .
C27 C37 C47 C57 -1.2(7) . .
C37 C47 C57 C67 1.7(8) . .
C47 C57 C67 C17 -0.8(7) . .
C47 C57 C67 C107 -179.2(5) . .
C27 C17 C67 C57 -0.5(7) . .
N25 C17 C67 C57 174.6(4) . .
C27 C17 C67 C107 177.9(4) . .
N25 C17 C67 C107 -7.0(7) . .
C37 C27 C77 C97 -59.5(6) . .
C17 C27 C77 C97 118.7(5) . .
C37 C27 C77 C87 62.2(6) . .
C17 C27 C77 C87 -119.7(5) . .
C57 C67 C107 C117 -66.0(6) . .
C17 C67 C107 C117 115.7(5) . .
C57 C67 C107 C127 56.3(6) . .
C17 C67 C107 C127 -122.0(5) . .
Fe2 C18 C28 C38 105.9(5) . .
C18 C28 C38 C88 -172.4(5) . .
Fe2 C28 C38 C88 -91.1(5) . .
C18 C28 C38 C48 11.1(8) . .
Fe2 C28 C38 C48 92.4(5) . .
C88 C38 C48 C58 -0.5(7) . .
C28 C38 C48 C58 176.0(4) . .
C38 C48 C58 C68 -0.1(8) . .
C48 C58 C68 C78 0.7(8) . .
C58 C68 C78 C88 -0.7(8) . .
C48 C38 C88 C78 0.5(7) . .
C28 C38 C88 C78 -176.1(4) . .
C68 C78 C88 C38 0.1(8) . .
C10 C20 C30 C30 174.0(12) . 3_766
C40 C50 C60 C60 169(4) . 3_766
C70 C70 C80 C90 179.9(7) 3_676 .
