#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:22:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178506 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/80/4068015.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_4068015
loop_
_publ_author_name
'Xiao, Jie'
'Deng, Liang'
_publ_section_title
;
 Synthesis, Structure, and Reactivity Study of Iron(II) Complexes with
 Bulky Bis(anilido)thioether Ligation
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              428
_journal_paper_doi               10.1021/om201010a
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C60 H62 Fe N4 S2'
_chemical_formula_weight         959.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                93.862(2)
_cell_angle_beta                 101.938(2)
_cell_angle_gamma                114.463(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9455(12)
_cell_length_b                   11.2972(14)
_cell_length_c                   12.5726(16)
_cell_measurement_reflns_used    5137
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.32
_cell_volume                     1239.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8876
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.9380
_exptl_absorpt_correction_T_min  0.8885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0921P)²+1.0485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                4465
_reflns_number_total             5306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201010a_si_002.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068015
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.5000 0.5000 0.5000 0.02031(14) Uani 1 2 d S
N1 N 0.4697(2) 0.63350(17) 0.41835(15) 0.0198(4) Uani 1 1 d .
N2 N 0.3545(2) 0.36291(18) 0.19922(15) 0.0225(4) Uani 1 1 d .
H2 H 0.3709 0.4184 0.2583 0.027 Uiso 1 1 calc R
S1 S 0.66865(6) 0.50835(5) 0.37753(4) 0.02095(15) Uani 1 1 d .
C1 C 0.6493(2) 0.6375(2) 0.31315(17) 0.0192(4) Uani 1 1 d .
C2 C 0.5530(2) 0.6892(2) 0.34450(16) 0.0185(4) Uani 1 1 d .
C3 C 0.5479(3) 0.7963(2) 0.29456(18) 0.0228(4) Uani 1 1 d .
H3A H 0.4850 0.8348 0.3126 0.027 Uiso 1 1 calc R
C4 C 0.6329(3) 0.8464(2) 0.21979(19) 0.0278(5) Uani 1 1 d .
H4 H 0.6275 0.9188 0.1881 0.033 Uiso 1 1 calc R
C5 C 0.7257(3) 0.7932(2) 0.19020(19) 0.0295(5) Uani 1 1 d .
H5 H 0.7824 0.8278 0.1382 0.035 Uiso 1 1 calc R
C6 C 0.7340(3) 0.6887(2) 0.23798(18) 0.0247(5) Uani 1 1 d .
H6 H 0.7979 0.6517 0.2193 0.030 Uiso 1 1 calc R
C7 C 0.6110(2) 0.3782(2) 0.26596(18) 0.0214(4) Uani 1 1 d .
C8 C 0.7183(3) 0.3306(2) 0.2580(2) 0.0292(5) Uani 1 1 d .
H8 H 0.8152 0.3692 0.3103 0.035 Uiso 1 1 calc R
C9 C 0.6862(3) 0.2287(3) 0.1755(2) 0.0356(6) Uani 1 1 d .
H9 H 0.7596 0.1965 0.1711 0.043 Uiso 1 1 calc R
C10 C 0.5456(3) 0.1743(2) 0.0994(2) 0.0351(6) Uani 1 1 d .
H10 H 0.5234 0.1052 0.0415 0.042 Uiso 1 1 calc R
C11 C 0.4355(3) 0.2186(2) 0.1058(2) 0.0278(5) Uani 1 1 d .
H11 H 0.3393 0.1790 0.0528 0.033 Uiso 1 1 calc R
C12 C 0.4656(2) 0.3211(2) 0.18994(17) 0.0209(4) Uani 1 1 d .
C13 C 0.2139(2) 0.3182(2) 0.11518(17) 0.0212(4) Uani 1 1 d .
C14 C 0.0918(3) 0.1969(2) 0.11405(19) 0.0255(5) Uani 1 1 d .
C15 C -0.0431(3) 0.1550(2) 0.0315(2) 0.0279(5) Uani 1 1 d .
H15 H -0.1246 0.0712 0.0287 0.034 Uiso 1 1 calc R
C16 C -0.0630(3) 0.2307(2) -0.04662(19) 0.0265(5) Uani 1 1 d .
C17 C 0.0596(3) 0.3535(2) -0.04139(18) 0.0253(5) Uani 1 1 d .
H17 H 0.0472 0.4082 -0.0931 0.030 Uiso 1 1 calc R
C18 C 0.1988(3) 0.3977(2) 0.03710(18) 0.0226(4) Uani 1 1 d .
C19 C 0.1045(3) 0.1143(3) 0.2012(2) 0.0369(6) Uani 1 1 d .
H19A H 0.1784 0.0803 0.1925 0.055 Uiso 1 1 calc R
H19B H 0.0043 0.0402 0.1935 0.055 Uiso 1 1 calc R
H19C H 0.1389 0.1685 0.2745 0.055 Uiso 1 1 calc R
C20 C -0.2113(3) 0.1847(3) -0.1334(2) 0.0377(6) Uani 1 1 d .
H20A H -0.2675 0.0884 -0.1431 0.057 Uiso 1 1 calc R
H20B H -0.1902 0.2101 -0.2033 0.057 Uiso 1 1 calc R
H20C H -0.2729 0.2254 -0.1104 0.057 Uiso 1 1 calc R
C21 C 0.3285(3) 0.5278(2) 0.0372(2) 0.0328(5) Uani 1 1 d .
H21A H 0.3474 0.5904 0.1027 0.049 Uiso 1 1 calc R
H21B H 0.3019 0.5624 -0.0293 0.049 Uiso 1 1 calc R
H21C H 0.4207 0.5157 0.0384 0.049 Uiso 1 1 calc R
C22 C 0.3704(2) 0.6887(2) 0.44250(17) 0.0200(4) Uani 1 1 d .
C23 C 0.2142(3) 0.6260(2) 0.38812(18) 0.0245(5) Uani 1 1 d .
C24 C 0.1174(3) 0.6783(2) 0.4150(2) 0.0283(5) Uani 1 1 d .
H24 H 0.0114 0.6354 0.3788 0.034 Uiso 1 1 calc R
C25 C 0.1733(3) 0.7916(2) 0.4937(2) 0.0294(5) Uani 1 1 d .
C26 C 0.3288(3) 0.8522(2) 0.5458(2) 0.0294(5) Uani 1 1 d .
H26 H 0.3685 0.9301 0.5992 0.035 Uiso 1 1 calc R
C27 C 0.4280(3) 0.8024(2) 0.52227(18) 0.0230(4) Uani 1 1 d .
C28 C 0.1514(3) 0.5060(3) 0.3008(2) 0.0351(6) Uani 1 1 d .
H28A H 0.2055 0.5268 0.2426 0.053 Uiso 1 1 calc R
H28B H 0.0422 0.4784 0.2692 0.053 Uiso 1 1 calc R
H28C H 0.1657 0.4344 0.3336 0.053 Uiso 1 1 calc R
C29 C 0.0672(3) 0.8466(3) 0.5215(3) 0.0460(7) Uani 1 1 d .
H29A H 0.1053 0.9392 0.5119 0.069 Uiso 1 1 calc R
H29B H 0.0631 0.8406 0.5983 0.069 Uiso 1 1 calc R
H29C H -0.0355 0.7956 0.4724 0.069 Uiso 1 1 calc R
C30 C 0.5934(3) 0.8669(2) 0.5837(2) 0.0322(5) Uani 1 1 d .
H30A H 0.6193 0.8030 0.6214 0.048 Uiso 1 1 calc R
H30B H 0.6130 0.9421 0.6383 0.048 Uiso 1 1 calc R
H30C H 0.6564 0.8977 0.5317 0.048 Uiso 1 1 calc R
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'
S S 0.1246 0.1234 '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
N1 Fe1 N1 180.0 . 2_666
N1 Fe1 S1 82.88(5) . .
N1 Fe1 S1 97.12(5) 2_666 .
N1 Fe1 S1 97.12(5) . 2_666
N1 Fe1 S1 82.88(5) 2_666 2_666
S1 Fe1 S1 180.0 . 2_666
C2 N1 C22 116.29(17) . .
C2 N1 Fe1 122.70(14) . .
C22 N1 Fe1 120.66(13) . .
C12 N2 C13 121.91(18) . .
C12 N2 H2 119.0 . .
C13 N2 H2 119.0 . .
C1 S1 C7 104.05(10) . .
C1 S1 Fe1 95.63(7) . .
C7 S1 Fe1 120.94(7) . .
C6 C1 C2 122.20(19) . .
C6 C1 S1 119.42(17) . .
C2 C1 S1 118.31(15) . .
N1 C2 C3 124.29(19) . .
N1 C2 C1 119.89(18) . .
C3 C2 C1 115.81(18) . .
C4 C3 C2 121.4(2) . .
C4 C3 H3A 119.3 . .
C2 C3 H3A 119.3 . .
C5 C4 C3 121.5(2) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
C6 C5 C4 118.6(2) . .
C6 C5 H5 120.7 . .
C4 C5 H5 120.7 . .
C5 C6 C1 120.5(2) . .
C5 C6 H6 119.8 . .
C1 C6 H6 119.8 . .
C8 C7 C12 120.3(2) . .
C8 C7 S1 115.79(18) . .
C12 C7 S1 123.86(16) . .
C9 C8 C7 121.2(2) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C8 C9 C10 118.9(2) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
C9 C10 C11 121.3(2) . .
C9 C10 H10 119.3 . .
C11 C10 H10 119.3 . .
C10 C11 C12 120.6(2) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
N2 C12 C11 120.9(2) . .
N2 C12 C7 121.33(19) . .
C11 C12 C7 117.7(2) . .
C18 C13 C14 120.8(2) . .
C18 C13 N2 119.72(19) . .
C14 C13 N2 119.51(19) . .
C15 C14 C13 118.6(2) . .
C15 C14 C19 120.3(2) . .
C13 C14 C19 121.1(2) . .
C16 C15 C14 122.4(2) . .
C16 C15 H15 118.8 . .
C14 C15 H15 118.8 . .
C15 C16 C17 117.7(2) . .
C15 C16 C20 121.4(2) . .
C17 C16 C20 120.9(2) . .
C18 C17 C16 122.0(2) . .
C18 C17 H17 119.0 . .
C16 C17 H17 119.0 . .
C17 C18 C13 118.4(2) . .
C17 C18 C21 120.2(2) . .
C13 C18 C21 121.4(2) . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C16 C20 H20A 109.5 . .
C16 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C16 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C27 C22 C23 119.93(19) . .
C27 C22 N1 120.38(19) . .
C23 C22 N1 119.67(19) . .
C22 C23 C24 119.2(2) . .
C22 C23 C28 120.6(2) . .
C24 C23 C28 120.3(2) . .
C25 C24 C23 121.5(2) . .
C25 C24 H24 119.3 . .
C23 C24 H24 119.3 . .
C26 C25 C24 118.1(2) . .
C26 C25 C29 121.1(2) . .
C24 C25 C29 120.7(2) . .
C25 C26 C27 122.0(2) . .
C25 C26 H26 119.0 . .
C27 C26 H26 119.0 . .
C26 C27 C22 119.2(2) . .
C26 C27 C30 120.5(2) . .
C22 C27 C30 120.2(2) . .
C23 C28 H28A 109.5 . .
C23 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C23 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C25 C29 H29A 109.5 . .
C25 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C25 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.9688(17) .
Fe1 N1 1.9688(17) 2_666
Fe1 S1 2.4799(6) .
Fe1 S1 2.4799(6) 2_666
N1 C2 1.382(3) .
N1 C22 1.437(3) .
N2 C12 1.391(3) .
N2 C13 1.435(3) .
N2 H2 0.8800 .
S1 C1 1.774(2) .
S1 C7 1.775(2) .
C1 C6 1.392(3) .
C1 C2 1.415(3) .
C2 C3 1.415(3) .
C3 C4 1.386(3) .
C3 H3A 0.9500 .
C4 C5 1.386(4) .
C4 H4 0.9500 .
C5 C6 1.385(3) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.397(3) .
C7 C12 1.412(3) .
C8 C9 1.378(4) .
C8 H8 0.9500 .
C9 C10 1.380(4) .
C9 H9 0.9500 .
C10 C11 1.393(3) .
C10 H10 0.9500 .
C11 C12 1.402(3) .
C11 H11 0.9500 .
C13 C18 1.401(3) .
C13 C14 1.401(3) .
C14 C15 1.391(3) .
C14 C19 1.506(3) .
C15 C16 1.382(3) .
C15 H15 0.9500 .
C16 C17 1.403(3) .
C16 C20 1.502(3) .
C17 C18 1.391(3) .
C17 H17 0.9500 .
C18 C21 1.501(3) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C27 1.401(3) .
C22 C23 1.403(3) .
C23 C24 1.403(3) .
C23 C28 1.499(3) .
C24 C25 1.392(3) .
C24 H24 0.9500 .
C25 C26 1.391(4) .
C25 C29 1.513(3) .
C26 C27 1.391(3) .
C26 H26 0.9500 .
C27 C30 1.497(3) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 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
N1 Fe1 N1 C2 -39(17) 2_666
S1 Fe1 N1 C2 -7.54(15) .
S1 Fe1 N1 C2 172.46(15) 2_666
N1 Fe1 N1 C22 148(17) 2_666
S1 Fe1 N1 C22 179.51(16) .
S1 Fe1 N1 C22 -0.49(16) 2_666
N1 Fe1 S1 C1 4.06(8) .
N1 Fe1 S1 C1 -175.94(8) 2_666
S1 Fe1 S1 C1 -107(19) 2_666
N1 Fe1 S1 C7 -106.04(10) .
N1 Fe1 S1 C7 73.96(10) 2_666
S1 Fe1 S1 C7 143(19) 2_666
C7 S1 C1 C6 -60.44(19) .
Fe1 S1 C1 C6 175.69(17) .
C7 S1 C1 C2 122.56(17) .
Fe1 S1 C1 C2 -1.31(17) .
C22 N1 C2 C3 1.3(3) .
Fe1 N1 C2 C3 -171.96(16) .
C22 N1 C2 C1 -177.71(18) .
Fe1 N1 C2 C1 9.0(3) .
C6 C1 C2 N1 179.11(19) .
S1 C1 C2 N1 -4.0(3) .
C6 C1 C2 C3 0.0(3) .
S1 C1 C2 C3 176.95(15) .
N1 C2 C3 C4 -179.1(2) .
C1 C2 C3 C4 0.0(3) .
C2 C3 C4 C5 0.4(4) .
C3 C4 C5 C6 -0.7(4) .
C4 C5 C6 C1 0.7(3) .
C2 C1 C6 C5 -0.4(3) .
S1 C1 C6 C5 -177.27(17) .
C1 S1 C7 C8 122.98(17) .
Fe1 S1 C7 C8 -131.48(15) .
C1 S1 C7 C12 -58.6(2) .
Fe1 S1 C7 C12 46.9(2) .
C12 C7 C8 C9 0.8(3) .
S1 C7 C8 C9 179.30(19) .
C7 C8 C9 C10 0.6(4) .
C8 C9 C10 C11 -1.3(4) .
C9 C10 C11 C12 0.5(4) .
C13 N2 C12 C11 -9.5(3) .
C13 N2 C12 C7 171.87(19) .
C10 C11 C12 N2 -177.8(2) .
C10 C11 C12 C7 0.9(3) .
C8 C7 C12 N2 177.12(19) .
S1 C7 C12 N2 -1.2(3) .
C8 C7 C12 C11 -1.5(3) .
S1 C7 C12 C11 -179.88(16) .
C12 N2 C13 C18 -98.4(2) .
C12 N2 C13 C14 83.4(3) .
C18 C13 C14 C15 2.1(3) .
N2 C13 C14 C15 -179.60(19) .
C18 C13 C14 C19 -176.8(2) .
N2 C13 C14 C19 1.5(3) .
C13 C14 C15 C16 -2.6(3) .
C19 C14 C15 C16 176.4(2) .
C14 C15 C16 C17 0.6(3) .
C14 C15 C16 C20 -178.5(2) .
C15 C16 C17 C18 1.8(3) .
C20 C16 C17 C18 -179.1(2) .
C16 C17 C18 C13 -2.2(3) .
C16 C17 C18 C21 178.0(2) .
C14 C13 C18 C17 0.1(3) .
N2 C13 C18 C17 -178.12(19) .
C14 C13 C18 C21 180.0(2) .
N2 C13 C18 C21 1.7(3) .
C2 N1 C22 C27 -83.4(2) .
Fe1 N1 C22 C27 89.9(2) .
C2 N1 C22 C23 98.4(2) .
Fe1 N1 C22 C23 -88.2(2) .
C27 C22 C23 C24 -0.2(3) .
N1 C22 C23 C24 177.89(19) .
C27 C22 C23 C28 178.6(2) .
N1 C22 C23 C28 -3.2(3) .
C22 C23 C24 C25 0.6(4) .
C28 C23 C24 C25 -178.3(2) .
C23 C24 C25 C26 -0.2(4) .
C23 C24 C25 C29 180.0(2) .
C24 C25 C26 C27 -0.6(4) .
C29 C25 C26 C27 179.3(2) .
C25 C26 C27 C22 0.9(3) .
C25 C26 C27 C30 -177.2(2) .
C23 C22 C27 C26 -0.5(3) .
N1 C22 C27 C26 -178.61(19) .
C23 C22 C27 C30 177.7(2) .
N1 C22 C27 C30 -0.4(3) .
