#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:46:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178823 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/77/4107779.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_4107779
loop_
_publ_author_name
'Ying Yu'
'Azwana R. Sadique'
'Jeremy M. Smith'
'Thomas R. Dugan'
'Ryan E. Cowley'
'William W. Brennessel'
'Christine J. Flaschenriem'
'Eckhard Bill'
'Thomas R. Cundari'
'Patrick L. Holland'
_publ_section_title
;
 The Reactivity Patterns of Low-Coordinate Iron-Hydride Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6624
_journal_page_last               6638
_journal_paper_doi               10.1021/ja710669w
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C41 H49 Fe N4, C5 H12'
_chemical_formula_sum            'C46 H61 Fe N4'
_chemical_formula_weight         725.84
_chemical_name_common            holyy25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 100.282(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7911(11)
_cell_length_b                   20.071(2)
_cell_length_c                   10.8467(12)
_cell_measurement_reflns_used    3731
_cell_measurement_temperature    223.0(2)
_cell_measurement_theta_max      32.08
_cell_measurement_theta_min      2.35
_cell_volume                     2097.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      223.0(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, ω scans per φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27650
_diffrn_reflns_theta_full        32.03
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.9844
_exptl_absorpt_correction_T_min  0.9183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'
_exptl_crystal_colour            red-black
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       plate
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         7453
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0723P)²+0.2880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                5204
_reflns_number_total             7453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja710669w-file004_08.cif
_cod_data_source_block           9a
_cod_database_code               4107779
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-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 0.19137(3) 0.2500 0.35873(3) 0.03278(9) Uani 1 2 d S . .
N2 N 0.00405(13) 0.28449(6) 0.36210(12) 0.0384(3) Uani 1 1 d . . .
C13 C -0.08626(15) 0.31887(7) 0.26844(15) 0.0381(3) Uani 1 1 d . . .
C23 C -0.08160(17) 0.38871(8) 0.27277(18) 0.0468(4) Uani 1 1 d . . .
H23A H -0.0202 0.4104 0.3367 0.056 Uiso 1 1 calc R . .
C33 C -0.1671(2) 0.42535(9) 0.1833(2) 0.0562(5) Uani 1 1 d . . .
H33A H -0.1625 0.4721 0.1855 0.067 Uiso 1 1 calc R . .
C43 C -0.2592(2) 0.39412(10) 0.0907(2) 0.0603(5) Uani 1 1 d . . .
H43A H -0.3167 0.4195 0.0295 0.072 Uiso 1 1 calc R . .
C53 C -0.2673(2) 0.32548(10) 0.08776(18) 0.0539(4) Uani 1 1 d . . .
H53A H -0.3323 0.3046 0.0255 0.065 Uiso 1 1 calc R . .
C63 C -0.18059(16) 0.28644(8) 0.17549(15) 0.0408(3) Uani 1 1 d . . .
N1 N 0.32530(13) 0.32327(6) 0.35105(11) 0.0340(2) Uani 1 1 d . . .
C11 C 0.55884(19) 0.37168(8) 0.37073(19) 0.0497(4) Uani 1 1 d . . .
H11A H 0.5353 0.3979 0.2948 0.075 Uiso 1 1 calc R . .
H11B H 0.6536 0.3559 0.3788 0.075 Uiso 1 1 calc R . .
H11C H 0.5500 0.3990 0.4426 0.075 Uiso 1 1 calc R . .
C21 C 0.46176(16) 0.31293(7) 0.36435(14) 0.0370(3) Uani 1 1 d . . .
C31 C 0.5230(2) 0.2500 0.3718(2) 0.0402(5) Uani 1 2 d S . .
H31A H 0.6205 0.2500 0.3836 0.048 Uiso 1 2 calc SR . .
C12 C 0.27618(16) 0.39106(7) 0.33403(15) 0.0374(3) Uani 1 1 d . A .
C22 C 0.26065(17) 0.42949(7) 0.43854(16) 0.0433(3) Uani 1 1 d . . .
C32 C 0.2106(2) 0.49467(8) 0.4173(2) 0.0565(5) Uani 1 1 d . . .
H32A H 0.1996 0.5215 0.4859 0.068 Uiso 1 1 calc R . .
C42 C 0.1774(2) 0.52022(9) 0.2978(2) 0.0634(5) Uani 1 1 d . . .
H42A H 0.1441 0.5641 0.2854 0.076 Uiso 1 1 calc R . .
C52 C 0.1930(2) 0.48167(9) 0.1971(2) 0.0610(5) Uani 1 1 d . A .
H52A H 0.1700 0.4995 0.1160 0.073 Uiso 1 1 calc R . .
C62 C 0.2422(2) 0.41653(8) 0.21237(18) 0.0500(4) Uani 1 1 d D . .
C72 C 0.2936(2) 0.40258(9) 0.57022(17) 0.0530(4) Uani 1 1 d . . .
H72A H 0.3357 0.3580 0.5661 0.064 Uiso 1 1 calc R . .
C82 C 0.3983(2) 0.44593(12) 0.6577(2) 0.0699(6) Uani 1 1 d . . .
H82A H 0.4818 0.4512 0.6220 0.105 Uiso 1 1 calc R . .
H82B H 0.4215 0.4246 0.7390 0.105 Uiso 1 1 calc R . .
H82C H 0.3578 0.4893 0.6672 0.105 Uiso 1 1 calc R . .
C92 C 0.1615(3) 0.39378(14) 0.6253(2) 0.0770(7) Uani 1 1 d . . .
H92A H 0.0974 0.3650 0.5712 0.116 Uiso 1 1 calc R . .
H92B H 0.1185 0.4369 0.6318 0.116 Uiso 1 1 calc R . .
H92C H 0.1847 0.3739 0.7079 0.116 Uiso 1 1 calc R . .
C102 C 0.2274(17) 0.3705(7) 0.0986(11) 0.0567(13) Uani 0.301(16) 1 d PD A 1
H102 H 0.2368 0.3240 0.1295 0.068 Uiso 0.301(16) 1 calc PR A 1
C112 C 0.0969(16) 0.3744(10) -0.0031(15) 0.076(3) Uani 0.301(16) 1 d PU A 1
H11D H 0.0865 0.4194 -0.0362 0.113 Uiso 0.301(16) 1 calc PR A 1
H11E H 0.0162 0.3628 0.0327 0.113 Uiso 0.301(16) 1 calc PR A 1
H11F H 0.1056 0.3436 -0.0702 0.113 Uiso 0.301(16) 1 calc PR A 1
C122 C 0.3499(16) 0.3854(14) 0.0345(17) 0.101(5) Uani 0.301(16) 1 d PU A 1
H12A H 0.4356 0.3740 0.0902 0.152 Uiso 0.301(16) 1 calc PR A 1
H12B H 0.3504 0.4325 0.0140 0.152 Uiso 0.301(16) 1 calc PR A 1
H12C H 0.3418 0.3593 -0.0418 0.152 Uiso 0.301(16) 1 calc PR A 1
C10' C 0.2718(9) 0.3771(3) 0.0996(4) 0.0567(13) Uani 0.699(16) 1 d PD A 5
H10' H 0.3302 0.3386 0.1325 0.068 Uiso 0.699(16) 1 calc PR A 5
C11' C 0.1376(10) 0.3499(6) 0.0290(10) 0.111(3) Uani 0.699(16) 1 d PU A 5
H11G H 0.0882 0.3273 0.0868 0.166 Uiso 0.699(16) 1 calc PR A 5
H11H H 0.1568 0.3187 -0.0340 0.166 Uiso 0.699(16) 1 calc PR A 5
H11I H 0.0812 0.3862 -0.0113 0.166 Uiso 0.699(16) 1 calc PR A 5
C12' C 0.3502(8) 0.4157(4) 0.0147(7) 0.0790(15) Uani 0.699(16) 1 d PU A 5
H12D H 0.3833 0.3852 -0.0428 0.118 Uiso 0.699(16) 1 calc PR A 5
H12E H 0.4286 0.4382 0.0649 0.118 Uiso 0.699(16) 1 calc PR A 5
H12F H 0.2889 0.4484 -0.0324 0.118 Uiso 0.699(16) 1 calc PR A 5
C14 C 0.4529(8) 0.2601(11) 0.7692(6) 0.116(4) Uani 0.50 1 d PD B -1
H14A H 0.3970 0.2981 0.7841 0.174 Uiso 0.50 1 calc PR B -1
H14B H 0.4748 0.2337 0.8451 0.174 Uiso 0.50 1 calc PR B -1
H14C H 0.4016 0.2330 0.7026 0.174 Uiso 0.50 1 calc PR B -1
C24 C 0.5841(10) 0.2837(4) 0.7319(6) 0.141(4) Uani 0.50 1 d PD B -1
H24A H 0.5599 0.3092 0.6540 0.169 Uiso 0.50 1 calc PR B -1
H24B H 0.6299 0.3144 0.7965 0.169 Uiso 0.50 1 calc PR B -1
C34 C 0.6855(8) 0.2315(7) 0.7128(9) 0.203(8) Uani 0.50 1 d PD B -1
H34A H 0.6465 0.2011 0.6448 0.243 Uiso 0.50 1 calc PR B -1
H34B H 0.7160 0.2058 0.7895 0.243 Uiso 0.50 1 calc PR B -1
C44 C 0.8092(8) 0.2744(4) 0.6767(10) 0.152(4) Uani 0.50 1 d PD B -1
H44A H 0.7930 0.2842 0.5868 0.183 Uiso 0.50 1 calc PR B -1
H44B H 0.8205 0.3164 0.7235 0.183 Uiso 0.50 1 calc PR B -1
C54 C 0.9295(9) 0.2318(4) 0.7118(11) 0.172(4) Uani 0.50 1 d PD B -1
H54A H 1.0133 0.2583 0.7182 0.259 Uiso 0.50 1 calc PR B -1
H54B H 0.9294 0.1976 0.6487 0.259 Uiso 0.50 1 calc PR B -1
H54C H 0.9263 0.2111 0.7920 0.259 Uiso 0.50 1 calc PR B -1
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
N2 Fe1 N2 41.22(7) 4_565 .
N2 Fe1 N1 152.64(5) 4_565 .
N2 Fe1 N1 111.45(5) . .
N2 Fe1 N1 111.45(5) 4_565 4_565
N2 Fe1 N1 152.64(5) . 4_565
N1 Fe1 N1 95.80(7) . 4_565
N2 N2 C13 119.45(8) 4_565 .
N2 N2 Fe1 69.39(4) 4_565 .
C13 N2 Fe1 128.96(10) . .
C63 C13 C23 120.13(15) . .
C63 C13 N2 122.82(14) . .
C23 C13 N2 117.03(14) . .
C33 C23 C13 119.88(17) . .
C33 C23 H23A 120.1 . .
C13 C23 H23A 120.1 . .
C43 C33 C23 120.57(17) . .
C43 C33 H33A 119.7 . .
C23 C33 H33A 119.7 . .
C33 C43 C53 119.96(17) . .
C33 C43 H43A 120.0 . .
C53 C43 H43A 120.0 . .
C43 C53 C63 121.25(18) . .
C43 C53 H53A 119.4 . .
C63 C53 H53A 119.4 . .
C53 C63 C13 118.18(15) . .
C53 C63 C63 124.12(11) . 4_565
C13 C63 C63 117.70(9) . 4_565
C21 N1 C12 117.69(12) . .
C21 N1 Fe1 122.50(10) . .
C12 N1 Fe1 119.79(9) . .
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 . .
N1 C21 C31 124.00(14) . .
N1 C21 C11 119.61(13) . .
C31 C21 C11 116.39(15) . .
C21 C31 C21 129.9(2) 4_565 .
C21 C31 H31A 115.1 4_565 .
C21 C31 H31A 115.1 . .
C62 C12 C22 121.33(14) . .
C62 C12 N1 118.87(14) . .
C22 C12 N1 119.79(14) . .
C32 C22 C12 117.77(17) . .
C32 C22 C72 119.97(16) . .
C12 C22 C72 122.25(14) . .
C42 C32 C22 121.26(18) . .
C42 C32 H32A 119.4 . .
C22 C32 H32A 119.4 . .
C52 C42 C32 119.93(16) . .
C52 C42 H42A 120.0 . .
C32 C42 H42A 120.0 . .
C42 C52 C62 121.43(19) . .
C42 C52 H52A 119.3 . .
C62 C52 H52A 119.3 . .
C52 C62 C12 118.29(17) . .
C52 C62 C10' 120.1(3) . .
C12 C62 C10' 121.3(3) . .
C52 C62 C102 119.4(7) . .
C12 C62 C102 120.9(7) . .
C22 C72 C92 111.04(18) . .
C22 C72 C82 112.85(16) . .
C92 C72 C82 110.03(16) . .
C22 C72 H72A 107.6 . .
C92 C72 H72A 107.6 . .
C82 C72 H72A 107.6 . .
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 . .
C122 C102 C62 106.4(9) . .
C122 C102 C112 106.5(12) . .
C62 C102 C112 119.7(12) . .
C122 C102 H102 107.9 . .
C62 C102 H102 107.9 . .
C112 C102 H102 107.9 . .
C11' C10' C12' 111.6(6) . .
C11' C10' C62 108.9(5) . .
C12' C10' C62 114.3(4) . .
C11' C10' H10' 107.2 . .
C12' C10' H10' 107.2 . .
C62 C10' H10' 107.2 . .
C34 C24 C14 116.3(10) . .
C34 C24 H24A 108.2 . .
C14 C24 H24A 108.2 . .
C34 C24 H24B 108.2 . .
C14 C24 H24B 108.2 . .
H24A C24 H24B 107.4 . .
C24 C34 C44 102.1(8) . .
C24 C34 H34A 111.3 . .
C44 C34 H34A 111.3 . .
C24 C34 H34B 111.3 . .
C44 C34 H34B 111.3 . .
H34A C34 H34B 109.2 . .
C54 C44 C34 103.6(7) . .
C54 C44 H44A 111.0 . .
C34 C44 H44A 111.0 . .
C54 C44 H44B 111.0 . .
C34 C44 H44B 111.0 . .
H44A C44 H44B 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 1.9667(13) 4_565
Fe1 N2 1.9667(13) .
Fe1 N1 1.9820(12) .
Fe1 N1 1.9820(12) 4_565
N2 N2 1.385(2) 4_565
N2 C13 1.4034(19) .
C13 C63 1.400(2) .
C13 C23 1.403(2) .
C23 C33 1.376(3) .
C23 H23A 0.9400 .
C33 C43 1.375(3) .
C33 H33A 0.9400 .
C43 C53 1.380(3) .
C43 H43A 0.9400 .
C53 C63 1.397(2) .
C53 H53A 0.9400 .
C63 C63 1.463(3) 4_565
N1 C21 1.3343(19) .
N1 C12 1.4438(17) .
C11 C21 1.508(2) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 H11C 0.9700 .
C21 C31 1.3944(17) .
C31 C21 1.3944(17) 4_565
C31 H31A 0.9400 .
C12 C62 1.399(2) .
C12 C22 1.402(2) .
C22 C32 1.402(2) .
C22 C72 1.507(3) .
C32 C42 1.378(3) .
C32 H32A 0.9400 .
C42 C52 1.368(3) .
C42 H42A 0.9400 .
C52 C62 1.393(2) .
C52 H52A 0.9400 .
C62 C10' 1.527(3) .
C62 C102 1.528(4) .
C72 C92 1.529(3) .
C72 C82 1.537(3) .
C72 H72A 0.9900 .
C82 H82A 0.9700 .
C82 H82B 0.9700 .
C82 H82C 0.9700 .
C92 H92A 0.9700 .
C92 H92B 0.9700 .
C92 H92C 0.9700 .
C102 C122 1.520(18) .
C102 C112 1.53(2) .
C102 H102 0.9900 .
C112 H11D 0.9700 .
C112 H11E 0.9700 .
C112 H11F 0.9700 .
C122 H12A 0.9700 .
C122 H12B 0.9700 .
C122 H12C 0.9700 .
C10' C11' 1.500(9) .
C10' C12' 1.513(7) .
C10' H10' 0.9900 .
C11' H11G 0.9700 .
C11' H11H 0.9700 .
C11' H11I 0.9700 .
C12' H12D 0.9700 .
C12' H12E 0.9700 .
C12' H12F 0.9700 .
C14 C24 1.492(8) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 H14C 0.9700 .
C24 C34 1.483(8) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C34 C44 1.590(8) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C44 C54 1.450(7) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C54 H54C 0.9700 .
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
N1 Fe1 N2 N2 178.26(5) . 4_565
N1 Fe1 N2 N2 3.53(10) 4_565 4_565
N2 Fe1 N2 C13 -111.80(12) 4_565 .
N1 Fe1 N2 C13 66.45(13) . .
N1 Fe1 N2 C13 -108.27(15) 4_565 .
N2 N2 C13 C63 1.83(17) 4_565 .
Fe1 N2 C13 C63 88.20(17) . .
N2 N2 C13 C23 -179.82(10) 4_565 .
Fe1 N2 C13 C23 -93.45(16) . .
C63 C13 C23 C33 -1.9(3) . .
N2 C13 C23 C33 179.72(15) . .
C13 C23 C33 C43 1.2(3) . .
C23 C33 C43 C53 0.6(3) . .
C33 C43 C53 C63 -1.7(3) . .
C43 C53 C63 C13 1.1(3) . .
C43 C53 C63 C63 -178.04(14) . 4_565
C23 C13 C63 C53 0.8(2) . .
N2 C13 C63 C53 179.05(15) . .
C23 C13 C63 C63 179.90(11) . 4_565
N2 C13 C63 C63 -1.80(17) . 4_565
N2 Fe1 N1 C21 173.53(12) 4_565 .
N2 Fe1 N1 C21 171.03(11) . .
N1 Fe1 N1 C21 -11.41(14) 4_565 .
N2 Fe1 N1 C12 -4.66(19) 4_565 .
N2 Fe1 N1 C12 -7.16(12) . .
N1 Fe1 N1 C12 170.40(8) 4_565 .
C12 N1 C21 C31 -174.84(17) . .
Fe1 N1 C21 C31 6.9(2) . .
C12 N1 C21 C11 4.5(2) . .
Fe1 N1 C21 C11 -173.74(12) . .
N1 C21 C31 C21 1.8(4) . 4_565
C11 C21 C31 C21 -177.53(19) . 4_565
C21 N1 C12 C62 89.98(18) . .
Fe1 N1 C12 C62 -91.75(16) . .
C21 N1 C12 C22 -91.37(17) . .
Fe1 N1 C12 C22 86.91(15) . .
C62 C12 C22 C32 -0.4(2) . .
N1 C12 C22 C32 -179.04(14) . .
C62 C12 C22 C72 178.60(16) . .
N1 C12 C22 C72 0.0(2) . .
C12 C22 C32 C42 0.2(3) . .
C72 C22 C32 C42 -178.87(17) . .
C22 C32 C42 C52 0.1(3) . .
C32 C42 C52 C62 0.0(3) . .
C42 C52 C62 C12 -0.2(3) . .
C42 C52 C62 C10' -174.0(4) . .
C42 C52 C62 C102 166.3(7) . .
C22 C12 C62 C52 0.4(3) . .
N1 C12 C62 C52 179.07(16) . .
C22 C12 C62 C10' 174.2(4) . .
N1 C12 C62 C10' -7.2(4) . .
C22 C12 C62 C102 -165.9(7) . .
N1 C12 C62 C102 12.7(7) . .
C32 C22 C72 C92 68.0(2) . .
C12 C22 C72 C92 -110.96(19) . .
C32 C22 C72 C82 -56.0(2) . .
C12 C22 C72 C82 124.97(18) . .
C52 C62 C102 C122 83.6(16) . .
C12 C62 C102 C122 -110.2(13) . .
C52 C62 C102 C112 -37.0(16) . .
C12 C62 C102 C112 129.1(13) . .
C52 C62 C10' C11' -80.6(8) . .
C12 C62 C10' C11' 105.8(6) . .
C52 C62 C10' C12' 45.0(8) . .
C12 C62 C10' C12' -128.6(5) . .
C14 C24 C34 C44 -179.3(6) . .
C24 C34 C44 C54 155.2(8) . .
