#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:10:16 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/34/1543446.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_1543446
loop_
_publ_author_name
'MacLeod, K. Cory'
'McWilliams, Sean F.'
'Mercado, Brandon Q.'
'Holland, Patrick L.'
_publ_section_title
;
 Stepwise N--H bond formation from N2-derived iron nitride, imide and
 amide intermediates to ammonia
;
_journal_issue                   9
_journal_name_full               'Chem. Sci.'
_journal_page_first              5736
_journal_paper_doi               10.1039/C6SC00423G
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C60 H64 Fe2 N4'
_chemical_formula_sum            'C60 H64 Fe2 N4'
_chemical_formula_weight         952.85
_chemical_name_common            mini-14047
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-01-26 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                104.019(7)
_cell_angle_beta                 113.332(8)
_cell_angle_gamma                108.094(8)
_cell_formula_units_Z            1
_cell_length_a                   10.8292(17)
_cell_length_b                   12.1016(19)
_cell_length_c                   12.4355(19)
_cell_measurement_reflns_used    17201
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      3.0
_cell_volume                     1291.9(4)
_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-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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     0.71075
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18357
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.343
_diffrn_reflns_theta_min         3.038
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0868P)²+0.1419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1794
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3869
_reflns_number_total             4717
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc00423g2.cif
_cod_data_source_block           7a
_cod_depositor_comments
'Adding full bibliography for 1543441--1543447.cif.'
_cod_database_code               1543446
_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   0.849
_shelx_estimated_absorpt_t_max   0.910
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Fe1 Fe 0.39269(6) 0.46673(5) 0.36422(5) 0.0370(2) Uani 1 1 d . .
N21 N 0.1731(3) 0.3596(3) 0.2324(3) 0.0423(8) Uani 1 1 d . .
N11 N 0.4177(4) 0.5623(3) 0.2577(3) 0.0418(8) Uani 1 1 d . .
C21 C 0.3331(5) 0.5125(4) 0.1299(4) 0.0452(10) Uani 1 1 d . .
C13 C 0.0688(4) 0.3061(4) 0.2724(4) 0.0475(10) Uani 1 1 d . .
C14 C 0.4402(4) 0.5887(4) 0.5313(4) 0.0414(9) Uani 1 1 d . .
C34 C 0.5389(4) 0.7689(4) 0.7570(4) 0.0466(10) Uani 1 1 d . .
C24 C 0.4969(5) 0.6628(4) 0.6438(4) 0.0454(10) Uani 1 1 d . .
C12 C 0.5338(5) 0.6931(4) 0.3251(4) 0.0456(10) Uani 1 1 d . .
C41 C 0.1183(5) 0.3340(4) 0.1074(4) 0.0506(11) Uani 1 1 d . .
C23 C 0.0378(5) 0.1852(4) 0.2733(4) 0.0552(12) Uani 1 1 d . .
C22 C 0.6830(5) 0.7205(5) 0.3608(4) 0.0536(11) Uani 1 1 d . .
C84 C 0.5406(5) 0.8811(4) 0.7480(5) 0.0582(12) Uani 1 1 d . .
H84 H 0.5109 0.8860 0.6671 0.070 Uiso 1 1 calc R U
C31 C 0.2006(5) 0.3932(4) 0.0566(4) 0.0493(10) Uani 1 1 d . .
C62 C 0.4957(5) 0.7917(4) 0.3562(4) 0.0536(11) Uani 1 1 d . .
C33 C -0.0660(6) 0.1371(5) 0.3096(5) 0.0688(14) Uani 1 1 d . .
H33 H -0.0890 0.0552 0.3108 0.083 Uiso 1 1 calc R U
C43 C -0.1358(6) 0.2027(6) 0.3434(6) 0.0777(16) Uani 1 1 d . .
H43 H -0.2076 0.1663 0.3663 0.093 Uiso 1 1 calc R U
C63 C 0.0008(5) 0.3758(5) 0.3089(5) 0.0631(13) Uani 1 1 d . .
C32 C 0.7910(6) 0.8504(5) 0.4257(5) 0.0701(15) Uani 1 1 d . .
H32 H 0.8930 0.8716 0.4493 0.084 Uiso 1 1 calc R U
C11 C 0.3792(6) 0.5871(5) 0.0592(5) 0.0684(14) Uani 1 1 d . .
H11A H 0.4355 0.6787 0.1162 0.103 Uiso 1 1 calc R U
H11B H 0.2887 0.5710 -0.0176 0.103 Uiso 1 1 calc R U
H11C H 0.4432 0.5599 0.0333 0.103 Uiso 1 1 calc R U
C42 C 0.7537(7) 0.9463(5) 0.4555(6) 0.0795(16) Uani 1 1 d . .
H42 H 0.8289 1.0330 0.4990 0.095 Uiso 1 1 calc R U
C44 C 0.5813(6) 0.7645(5) 0.8749(4) 0.0631(13) Uani 1 1 d . .
H44 H 0.5787 0.6877 0.8826 0.076 Uiso 1 1 calc R U
C72 C 0.7282(5) 0.6166(5) 0.3309(5) 0.0681(14) Uani 1 1 d . .
H72A H 0.7368 0.5791 0.3934 0.102 Uiso 1 1 calc R U
H72B H 0.8259 0.6529 0.3360 0.102 Uiso 1 1 calc R U
H72C H 0.6516 0.5502 0.2438 0.102 Uiso 1 1 calc R U
C82 C 0.3361(6) 0.7637(5) 0.3206(6) 0.0747(15) Uani 1 1 d . .
H82A H 0.2671 0.7018 0.2303 0.112 Uiso 1 1 calc R U
H82B H 0.3265 0.8430 0.3322 0.112 Uiso 1 1 calc R U
H82C H 0.3106 0.7279 0.3760 0.112 Uiso 1 1 calc R U
C74 C 0.5850(6) 0.9861(5) 0.8548(6) 0.0704(15) Uani 1 1 d . .
H74 H 0.5846 1.0622 0.8471 0.084 Uiso 1 1 calc R U
C53 C -0.1020(6) 0.3219(6) 0.3441(6) 0.0808(17) Uani 1 1 d . .
H53 H -0.1496 0.3685 0.3692 0.097 Uiso 1 1 calc R U
C52 C 0.6085(6) 0.9176(5) 0.4230(5) 0.0698(14) Uani 1 1 d . .
H52 H 0.5836 0.9849 0.4462 0.084 Uiso 1 1 calc R U
C64 C 0.6291(6) 0.9801(5) 0.9711(6) 0.0728(16) Uani 1 1 d . .
H64 H 0.6611 1.0529 1.0446 0.087 Uiso 1 1 calc R U
C51 C -0.0464(6) 0.2360(6) 0.0128(5) 0.0853(18) Uani 1 1 d . .
H51A H -0.0535 0.1501 -0.0149 0.128 Uiso 1 1 calc R U
H51B H -0.0859 0.2551 -0.0624 0.128 Uiso 1 1 calc R U
H51C H -0.1056 0.2398 0.0549 0.128 Uiso 1 1 calc R U
C73 C 0.1124(7) 0.1097(5) 0.2373(6) 0.0792(16) Uani 1 1 d . .
H73A H 0.1118 0.1125 0.1590 0.119 Uiso 1 1 calc R U
H73B H 0.0574 0.0207 0.2215 0.119 Uiso 1 1 calc R U
H73C H 0.2170 0.1465 0.3078 0.119 Uiso 1 1 calc R U
C61 C 0.1379(6) 0.3305(5) -0.0884(5) 0.0806(17) Uani 1 1 d . .
H61A H 0.0648 0.3586 -0.1331 0.121 Uiso 1 1 calc R U
H61B H 0.0877 0.2372 -0.1194 0.121 Uiso 1 1 calc R U
H61C H 0.2209 0.3555 -0.1056 0.121 Uiso 1 1 calc R U
C54 C 0.6282(6) 0.8708(6) 0.9837(5) 0.0763(16) Uani 1 1 d . .
H54 H 0.6589 0.8672 1.0652 0.092 Uiso 1 1 calc R U
C83 C 0.0359(7) 0.5063(6) 0.3096(7) 0.092(2) Uani 1 1 d . .
H83A H 0.1419 0.5656 0.3749 0.139 Uiso 1 1 calc R U
H83B H -0.0295 0.5369 0.3298 0.139 Uiso 1 1 calc R U
H83C H 0.0181 0.5014 0.2246 0.139 Uiso 1 1 calc R U
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
C14 Fe1 N21 115.58(15) . .
C14 Fe1 N11 108.70(15) . .
N21 Fe1 N11 90.53(13) . .
C14 Fe1 C14 89.52(15) . 2_666
N21 Fe1 C14 129.97(14) . 2_666
N11 Fe1 C14 123.05(14) . 2_666
C14 Fe1 C24 121.53(15) . 2_666
N21 Fe1 C24 106.72(15) . 2_666
N11 Fe1 C24 109.33(14) . 2_666
C14 Fe1 C24 32.15(14) 2_666 2_666
C14 Fe1 Fe1 47.29(11) . 2_666
N21 Fe1 Fe1 139.66(10) . 2_666
N11 Fe1 Fe1 128.04(10) . 2_666
C14 Fe1 Fe1 42.23(10) 2_666 2_666
C24 Fe1 Fe1 74.29(11) 2_666 2_666
C41 N21 C13 118.3(3) . .
C41 N21 Fe1 122.4(3) . .
C13 N21 Fe1 119.3(2) . .
C21 N11 C12 118.9(3) . .
C21 N11 Fe1 123.8(3) . .
C12 N11 Fe1 117.2(2) . .
N11 C21 C31 123.1(4) . .
N11 C21 C11 118.5(4) . .
C31 C21 C11 118.4(4) . .
C63 C13 C23 121.2(4) . .
C63 C13 N21 119.2(4) . .
C23 C13 N21 119.7(4) . .
C24 C14 Fe1 166.9(3) . .
C24 C14 Fe1 77.5(3) . 2_666
Fe1 C14 Fe1 90.48(15) . 2_666
C44 C34 C84 118.2(4) . .
C44 C34 C24 122.6(4) . .
C84 C34 C24 119.2(4) . .
C14 C24 C34 162.4(4) . .
C14 C24 Fe1 70.4(3) . 2_666
C34 C24 Fe1 126.7(3) . 2_666
C22 C12 C62 120.5(4) . .
C22 C12 N11 120.2(4) . .
C62 C12 N11 119.3(4) . .
N21 C41 C31 124.8(4) . .
N21 C41 C51 118.0(4) . .
C31 C41 C51 117.2(4) . .
C33 C23 C13 117.3(5) . .
C33 C23 C73 120.7(5) . .
C13 C23 C73 122.1(4) . .
C12 C22 C32 117.4(4) . .
C12 C22 C72 121.9(4) . .
C32 C22 C72 120.7(4) . .
C74 C84 C34 121.0(5) . .
C74 C84 H84 119.5 . .
C34 C84 H84 119.5 . .
C41 C31 C21 124.1(4) . .
C41 C31 C61 118.2(4) . .
C21 C31 C61 117.5(4) . .
C52 C62 C12 119.1(4) . .
C52 C62 C82 119.7(4) . .
C12 C62 C82 121.2(4) . .
C43 C33 C23 122.5(5) . .
C43 C33 H33 118.8 . .
C23 C33 H33 118.8 . .
C33 C43 C53 119.4(5) . .
C33 C43 H43 120.3 . .
C53 C43 H43 120.3 . .
C13 C63 C53 118.6(5) . .
C13 C63 C83 121.1(4) . .
C53 C63 C83 120.3(5) . .
C42 C32 C22 122.0(5) . .
C42 C32 H32 119.0 . .
C22 C32 H32 119.0 . .
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 . .
C52 C42 C32 119.8(5) . .
C52 C42 H42 120.1 . .
C32 C42 H42 120.1 . .
C34 C44 C54 121.2(5) . .
C34 C44 H44 119.4 . .
C54 C44 H44 119.4 . .
C22 C72 H72A 109.5 . .
C22 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C22 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C62 C82 H82A 109.5 . .
C62 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C62 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C64 C74 C84 119.7(5) . .
C64 C74 H74 120.1 . .
C84 C74 H74 120.1 . .
C43 C53 C63 121.1(5) . .
C43 C53 H53 119.5 . .
C63 C53 H53 119.5 . .
C42 C52 C62 121.2(5) . .
C42 C52 H52 119.4 . .
C62 C52 H52 119.4 . .
C74 C64 C54 121.0(5) . .
C74 C64 H64 119.5 . .
C54 C64 H64 119.5 . .
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 . .
C23 C73 H73A 109.5 . .
C23 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C23 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C31 C61 H61A 109.5 . .
C31 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C31 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C64 C54 C44 118.9(5) . .
C64 C54 H54 120.5 . .
C44 C54 H54 120.5 . .
C63 C83 H83A 109.5 . .
C63 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C63 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C14 1.989(4) .
Fe1 N21 1.997(3) .
Fe1 N11 2.000(3) .
Fe1 C14 2.175(4) 2_666
Fe1 C24 2.254(4) 2_666
Fe1 Fe1 2.9592(12) 2_666
N21 C41 1.337(5) .
N21 C13 1.445(5) .
N11 C21 1.330(5) .
N11 C12 1.440(5) .
C21 C31 1.419(6) .
C21 C11 1.513(6) .
C13 C63 1.387(6) .
C13 C23 1.399(6) .
C14 C24 1.228(5) .
C14 Fe1 2.175(4) 2_666
C34 C44 1.372(6) .
C34 C84 1.385(6) .
C34 C24 1.446(6) .
C24 Fe1 2.254(4) 2_666
C12 C22 1.395(6) .
C12 C62 1.397(6) .
C41 C31 1.404(6) .
C41 C51 1.523(6) .
C23 C33 1.389(6) .
C23 C73 1.495(7) .
C22 C32 1.409(7) .
C22 C72 1.503(7) .
C84 C74 1.381(6) .
C84 H84 0.9500 .
C31 C61 1.528(6) .
C62 C52 1.390(6) .
C62 C82 1.502(6) .
C33 C43 1.357(8) .
C33 H33 0.9500 .
C43 C53 1.370(8) .
C43 H43 0.9500 .
C63 C53 1.389(7) .
C63 C83 1.502(7) .
C32 C42 1.360(8) .
C32 H32 0.9500 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C42 C52 1.358(7) .
C42 H42 0.9500 .
C44 C54 1.397(7) .
C44 H44 0.9500 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C74 C64 1.360(8) .
C74 H74 0.9500 .
C53 H53 0.9500 .
C52 H52 0.9500 .
C64 C54 1.366(8) .
C64 H64 0.9500 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C54 H54 0.9500 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 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 -169.1(4) . .
Fe1 N11 C21 C31 10.4(6) . .
C12 N11 C21 C11 10.2(6) . .
Fe1 N11 C21 C11 -170.4(3) . .
C41 N21 C13 C63 -90.5(5) . .
Fe1 N21 C13 C63 90.2(4) . .
C41 N21 C13 C23 89.3(5) . .
Fe1 N21 C13 C23 -90.0(4) . .
Fe1 C14 C24 C34 143.9(12) . .
Fe1 C14 C24 C34 167.1(14) 2_666 .
Fe1 C14 C24 Fe1 -23.2(15) . 2_666
C44 C34 C24 C14 155.5(13) . .
C84 C34 C24 C14 -26.3(16) . .
C44 C34 C24 Fe1 -39.7(6) . 2_666
C84 C34 C24 Fe1 138.5(4) . 2_666
C21 N11 C12 C22 -96.8(5) . .
Fe1 N11 C12 C22 83.7(4) . .
C21 N11 C12 C62 84.3(5) . .
Fe1 N11 C12 C62 -95.2(4) . .
C13 N21 C41 C31 170.4(4) . .
Fe1 N21 C41 C31 -10.3(6) . .
C13 N21 C41 C51 -8.0(6) . .
Fe1 N21 C41 C51 171.3(4) . .
C63 C13 C23 C33 1.3(7) . .
N21 C13 C23 C33 -178.5(4) . .
C63 C13 C23 C73 -178.6(5) . .
N21 C13 C23 C73 1.7(7) . .
C62 C12 C22 C32 -1.6(6) . .
N11 C12 C22 C32 179.5(4) . .
C62 C12 C22 C72 178.9(4) . .
N11 C12 C22 C72 0.0(6) . .
C44 C34 C84 C74 0.5(7) . .
C24 C34 C84 C74 -177.8(4) . .
N21 C41 C31 C21 -20.4(7) . .
C51 C41 C31 C21 158.0(5) . .
N21 C41 C31 C61 164.2(5) . .
C51 C41 C31 C61 -17.4(7) . .
N11 C21 C31 C41 20.4(7) . .
C11 C21 C31 C41 -158.9(4) . .
N11 C21 C31 C61 -164.2(4) . .
C11 C21 C31 C61 16.5(6) . .
C22 C12 C62 C52 0.1(7) . .
N11 C12 C62 C52 179.1(4) . .
C22 C12 C62 C82 -178.9(4) . .
N11 C12 C62 C82 0.0(6) . .
C13 C23 C33 C43 -0.1(7) . .
C73 C23 C33 C43 179.8(5) . .
C23 C33 C43 C53 -1.1(8) . .
C23 C13 C63 C53 -1.3(7) . .
N21 C13 C63 C53 178.4(4) . .
C23 C13 C63 C83 179.2(5) . .
N21 C13 C63 C83 -1.1(7) . .
C12 C22 C32 C42 1.4(7) . .
C72 C22 C32 C42 -179.1(5) . .
C22 C32 C42 C52 0.3(8) . .
C84 C34 C44 C54 -1.4(7) . .
C24 C34 C44 C54 176.9(5) . .
C34 C84 C74 C64 0.7(7) . .
C33 C43 C53 C63 1.0(9) . .
C13 C63 C53 C43 0.1(9) . .
C83 C63 C53 C43 179.7(6) . .
C32 C42 C52 C62 -1.8(8) . .
C12 C62 C52 C42 1.6(8) . .
C82 C62 C52 C42 -179.4(5) . .
C84 C74 C64 C54 -1.0(8) . .
C74 C64 C54 C44 0.2(8) . .
C34 C44 C54 C64 1.1(8) . .
