#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/81/2228120.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_2228120
loop_
_publ_author_name
'Li, Xiao-Ping'
'Zhao, Jian-She'
'Ng, Seik Weng'
_publ_section_title
;
 [2,6-Bis(6-methylquinolin-2-yl)pyridine-κ³N,N',N'']dichloridoiron(II)
;
_journal_coeditor_code           XU5032
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1299
_journal_paper_doi               10.1107/S1600536810037049
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe Cl2 (C25 H19 N3)]'
_chemical_formula_moiety         'C25 H19 Cl2 Fe N3'
_chemical_formula_sum            'C25 H19 Cl2 Fe N3'
_chemical_formula_weight         488.18
_chemical_name_systematic
;
[2,6-Bis(6-methylquinolin-2-yl)pyridine-
κ³N,N',N'']dichloridoiron(II)
;
_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                94.3520(10)
_cell_angle_beta                 95.4810(10)
_cell_angle_gamma                96.1210(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6228(7)
_cell_length_b                   10.2558(8)
_cell_length_c                   10.7324(8)
_cell_measurement_reflns_used    4559
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.6
_cell_volume                     1044.35(14)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9910
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.9519
_exptl_absorpt_correction_T_min  0.7542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4757
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0511P)²+1.0201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                3954
_reflns_number_total             4757
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu5032.cif
_cod_data_source_block           I
_cod_database_code               2228120
_cod_database_fobs_code          2228120
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.34748(3) 0.81412(3) 0.22283(3) 0.01918(11) Uani d D 1 . .
Cl Cl1 0.16748(18) 0.73795(9) 0.34366(18) 0.0225(4) Uani d PD 0.938(11) A 1
Cl Cl1' 0.211(5) 0.730(2) 0.377(3) 0.047(6) Uani d PDU 0.062(11) A 2
Cl Cl2 0.27672(8) 0.85227(6) 0.02182(6) 0.03212(17) Uani d . 1 A .
N N1 0.4298(2) 0.61956(18) 0.19090(18) 0.0185(4) Uani d . 1 A .
N N2 0.5602(2) 0.84553(19) 0.29589(18) 0.0188(4) Uani d . 1 A .
N N3 0.3828(2) 1.02324(19) 0.31020(18) 0.0185(4) Uani d . 1 A .
C C1 0.3563(2) 0.5061(2) 0.1319(2) 0.0197(5) Uani d . 1 . .
C C2 0.2114(3) 0.5039(2) 0.0943(2) 0.0236(5) Uani d . 1 A .
H H2 0.1656 0.5803 0.1097 0.028 Uiso calc R 1 . .
C C3 0.1373(3) 0.3912(2) 0.0355(2) 0.0233(5) Uani d . 1 . .
H H3 0.0398 0.3910 0.0107 0.028 Uiso calc R 1 A .
C C4 0.2005(3) 0.2747(2) 0.0101(2) 0.0214(5) Uani d . 1 A .
C C5 0.3407(3) 0.2756(2) 0.0458(2) 0.0218(5) Uani d . 1 . .
H H5 0.3846 0.1984 0.0289 0.026 Uiso calc R 1 A .
C C6 0.4219(3) 0.3901(2) 0.1079(2) 0.0201(5) Uani d . 1 A .
C C7 0.1113(3) 0.1550(2) -0.0542(2) 0.0268(5) Uani d . 1 . .
H H7A 0.1709 0.0855 -0.0718 0.040 Uiso calc R 1 A .
H H7B 0.0637 0.1775 -0.1333 0.040 Uiso calc R 1 . .
H H7C 0.0411 0.1239 0.0004 0.040 Uiso calc R 1 . .
C C8 0.5659(3) 0.3955(2) 0.1470(2) 0.0251(5) Uani d . 1 . .
H H8 0.6136 0.3202 0.1327 0.030 Uiso calc R 1 A .
C C9 0.6372(3) 0.5093(3) 0.2057(2) 0.0255(5) Uani d . 1 A .
H H9 0.7346 0.5133 0.2328 0.031 Uiso calc R 1 . .
C C10 0.5660(2) 0.6202(2) 0.2256(2) 0.0187(5) Uani d . 1 . .
C C11 0.6408(2) 0.7465(2) 0.2875(2) 0.0183(5) Uani d . 1 A .
C C12 0.7816(2) 0.7639(2) 0.3330(2) 0.0209(5) Uani d . 1 . .
H H12 0.8377 0.6935 0.3254 0.025 Uiso calc R 1 A .
C C13 0.8396(3) 0.8867(2) 0.3902(2) 0.0228(5) Uani d . 1 A .
H H13 0.9361 0.9009 0.4218 0.027 Uiso calc R 1 . .
C C14 0.7556(3) 0.9881(2) 0.4005(2) 0.0224(5) Uani d . 1 . .
H H14 0.7932 1.0722 0.4401 0.027 Uiso calc R 1 A .
C C15 0.6156(2) 0.9643(2) 0.3520(2) 0.0197(5) Uani d . 1 A .
C C16 0.5151(3) 1.0641(2) 0.3564(2) 0.0203(5) Uani d . 1 . .
C C17 0.5577(3) 1.1949(3) 0.4088(3) 0.0285(6) Uani d . 1 A .
H H17 0.6527 1.2214 0.4412 0.034 Uiso calc R 1 . .
C C18 0.4599(3) 1.2824(3) 0.4121(2) 0.0281(6) Uani d . 1 . .
H H18 0.4876 1.3704 0.4466 0.034 Uiso calc R 1 A .
C C19 0.3201(3) 1.2440(2) 0.3654(2) 0.0211(5) Uani d . 1 A .
C C20 0.2134(3) 1.3296(2) 0.3667(2) 0.0238(5) Uani d . 1 . .
H H20 0.2370 1.4186 0.3999 0.029 Uiso calc R 1 A .
C C21 0.0778(3) 1.2866(2) 0.3213(2) 0.0259(5) Uani d . 1 A .
C C22 0.0444(3) 1.1538(2) 0.2698(2) 0.0249(5) Uani d . 1 . .
H H22 -0.0495 1.1237 0.2364 0.030 Uiso calc R 1 A .
C C23 0.1446(3) 1.0680(2) 0.2674(2) 0.0223(5) Uani d . 1 A .
H H23 0.1192 0.9793 0.2339 0.027 Uiso calc R 1 . .
C C24 0.2846(3) 1.1113(2) 0.3143(2) 0.0199(5) Uani d . 1 . .
C C25 -0.0365(3) 1.3765(3) 0.3212(3) 0.0342(6) Uani d . 1 . .
H H25A 0.0059 1.4683 0.3288 0.051 Uiso calc R 1 A .
H H25B -0.0911 1.3611 0.3923 0.051 Uiso calc R 1 . .
H H25C -0.0985 1.3583 0.2425 0.051 Uiso calc R 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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Fe1 N1 . . 74.57(7) ?
N2 Fe1 N3 . . 74.29(7) ?
N1 Fe1 N3 . . 148.58(7) ?
N2 Fe1 Cl2 . . 121.77(6) ?
N1 Fe1 Cl2 . . 100.57(5) ?
N3 Fe1 Cl2 . . 99.20(5) ?
N2 Fe1 Cl1 . . 122.35(8) ?
N1 Fe1 Cl1 . . 95.84(6) ?
N3 Fe1 Cl1 . . 97.19(6) ?
Cl2 Fe1 Cl1 . . 115.88(6) ?
N2 Fe1 Cl1' . . 109.4(15) ?
N1 Fe1 Cl1' . . 90.5(9) ?
N3 Fe1 Cl1' . . 95.9(5) ?
Cl2 Fe1 Cl1' . . 128.8(15) ?
Cl1 Fe1 Cl1' . . 13.1(14) ?
C10 N1 C1 . . 118.53(19) ?
C10 N1 Fe1 . . 114.81(15) ?
C1 N1 Fe1 . . 126.46(15) ?
C11 N2 C15 . . 120.0(2) ?
C11 N2 Fe1 . . 119.82(16) ?
C15 N2 Fe1 . . 120.19(15) ?
C16 N3 C24 . . 118.6(2) ?
C16 N3 Fe1 . . 114.61(15) ?
C24 N3 Fe1 . . 126.69(15) ?
N1 C1 C2 . . 119.2(2) ?
N1 C1 C6 . . 121.8(2) ?
C2 C1 C6 . . 119.0(2) ?
C3 C2 C1 . . 119.6(2) ?
C3 C2 H2 . . 120.2 ?
C1 C2 H2 . . 120.2 ?
C2 C3 C4 . . 122.5(2) ?
C2 C3 H3 . . 118.8 ?
C4 C3 H3 . . 118.8 ?
C5 C4 C3 . . 118.5(2) ?
C5 C4 C7 . . 122.5(2) ?
C3 C4 C7 . . 119.0(2) ?
C4 C5 C6 . . 121.1(2) ?
C4 C5 H5 . . 119.4 ?
C6 C5 H5 . . 119.4 ?
C8 C6 C5 . . 123.2(2) ?
C8 C6 C1 . . 117.5(2) ?
C5 C6 C1 . . 119.4(2) ?
C4 C7 H7A . . 109.5 ?
C4 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C4 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C9 C8 C6 . . 119.8(2) ?
C9 C8 H8 . . 120.1 ?
C6 C8 H8 . . 120.1 ?
C8 C9 C10 . . 119.7(2) ?
C8 C9 H9 . . 120.2 ?
C10 C9 H9 . . 120.2 ?
N1 C10 C9 . . 122.6(2) ?
N1 C10 C11 . . 116.18(19) ?
C9 C10 C11 . . 121.2(2) ?
N2 C11 C12 . . 121.4(2) ?
N2 C11 C10 . . 114.5(2) ?
C12 C11 C10 . . 124.1(2) ?
C11 C12 C13 . . 118.8(2) ?
C11 C12 H12 . . 120.6 ?
C13 C12 H12 . . 120.6 ?
C14 C13 C12 . . 119.6(2) ?
C14 C13 H13 . . 120.2 ?
C12 C13 H13 . . 120.2 ?
C15 C14 C13 . . 118.6(2) ?
C15 C14 H14 . . 120.7 ?
C13 C14 H14 . . 120.7 ?
N2 C15 C14 . . 121.5(2) ?
N2 C15 C16 . . 114.5(2) ?
C14 C15 C16 . . 124.0(2) ?
N3 C16 C17 . . 122.2(2) ?
N3 C16 C15 . . 116.2(2) ?
C17 C16 C15 . . 121.5(2) ?
C18 C17 C16 . . 119.0(2) ?
C18 C17 H17 . . 120.5 ?
C16 C17 H17 . . 120.5 ?
C17 C18 C19 . . 120.9(2) ?
C17 C18 H18 . . 119.6 ?
C19 C18 H18 . . 119.6 ?
C18 C19 C24 . . 117.1(2) ?
C18 C19 C20 . . 123.7(2) ?
C24 C19 C20 . . 119.2(2) ?
C21 C20 C19 . . 121.3(2) ?
C21 C20 H20 . . 119.3 ?
C19 C20 H20 . . 119.3 ?
C20 C21 C22 . . 118.7(2) ?
C20 C21 C25 . . 122.0(2) ?
C22 C21 C25 . . 119.3(2) ?
C23 C22 C21 . . 121.6(2) ?
C23 C22 H22 . . 119.2 ?
C21 C22 H22 . . 119.2 ?
C22 C23 C24 . . 120.1(2) ?
C22 C23 H23 . . 120.0 ?
C24 C23 H23 . . 120.0 ?
N3 C24 C23 . . 118.8(2) ?
N3 C24 C19 . . 122.2(2) ?
C23 C24 C19 . . 119.0(2) ?
C21 C25 H25A . . 109.5 ?
C21 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C21 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N1 . 2.2386(19) y
Fe1 N2 . 2.103(2) y
Fe1 N3 . 2.2523(19) y
Fe1 Cl1 . 2.3636(8) y
Fe1 Cl1' . 2.369(9) ?
Fe1 Cl2 . 2.2748(7) y
N1 C10 . 1.328(3) ?
N1 C1 . 1.372(3) ?
N2 C11 . 1.345(3) ?
N2 C15 . 1.349(3) ?
N3 C16 . 1.333(3) ?
N3 C24 . 1.376(3) ?
C1 C2 . 1.411(3) ?
C1 C6 . 1.423(3) ?
C2 C3 . 1.368(3) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.418(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.365(3) ?
C4 C7 . 1.501(3) ?
C5 C6 . 1.421(3) ?
C5 H5 . 0.9500 ?
C6 C8 . 1.403(3) ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 C9 . 1.365(4) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.402(3) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.488(3) ?
C11 C12 . 1.384(3) ?
C12 C13 . 1.393(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.388(3) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.386(3) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.483(3) ?
C16 C17 . 1.416(3) ?
C17 C18 . 1.369(4) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.394(4) ?
C18 H18 . 0.9500 ?
C19 C24 . 1.422(3) ?
C19 C20 . 1.420(3) ?
C20 C21 . 1.363(4) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.422(4) ?
C21 C25 . 1.508(3) ?
C22 C23 . 1.373(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.406(3) ?
C23 H23 . 0.9500 ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C8 H8 Cl2 2_665 0.95 2.70 3.561(2) 151
C17 H17 Cl1 2_676 0.95 2.73 3.538(4) 144
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 Fe1 N1 C10 . . . . -3.07(16) ?
N3 Fe1 N1 C10 . . . . -10.9(2) ?
Cl2 Fe1 N1 C10 . . . . 117.20(16) ?
Cl1 Fe1 N1 C10 . . . . -125.06(17) ?
Cl1' Fe1 N1 C10 . . . . -113.1(13) ?
N2 Fe1 N1 C1 . . . . -177.9(2) ?
N3 Fe1 N1 C1 . . . . 174.20(17) ?
Cl2 Fe1 N1 C1 . . . . -57.66(19) ?
Cl1 Fe1 N1 C1 . . . . 60.08(19) ?
Cl1' Fe1 N1 C1 . . . . 72.0(13) ?
N1 Fe1 N2 C11 . . . . 1.86(17) ?
N3 Fe1 N2 C11 . . . . 177.61(19) ?
Cl2 Fe1 N2 C11 . . . . -91.17(17) ?
Cl1 Fe1 N2 C11 . . . . 89.00(17) ?
Cl1' Fe1 N2 C11 . . . . 86.8(7) ?
N1 Fe1 N2 C15 . . . . -177.57(19) ?
N3 Fe1 N2 C15 . . . . -1.81(17) ?
Cl2 Fe1 N2 C15 . . . . 89.40(18) ?
Cl1 Fe1 N2 C15 . . . . -90.42(18) ?
Cl1' Fe1 N2 C15 . . . . -92.6(7) ?
N2 Fe1 N3 C16 . . . . 3.33(16) ?
N1 Fe1 N3 C16 . . . . 11.2(2) ?
Cl2 Fe1 N3 C16 . . . . -117.23(16) ?
Cl1 Fe1 N3 C16 . . . . 124.98(17) ?
Cl1' Fe1 N3 C16 . . . . 111.9(15) ?
N2 Fe1 N3 C24 . . . . -180.0(2) ?
N1 Fe1 N3 C24 . . . . -172.12(17) ?
Cl2 Fe1 N3 C24 . . . . 59.44(19) ?
Cl1 Fe1 N3 C24 . . . . -58.34(19) ?
Cl1' Fe1 N3 C24 . . . . -71.4(15) ?
C10 N1 C1 C2 . . . . -180.0(2) ?
Fe1 N1 C1 C2 . . . . -5.3(3) ?
C10 N1 C1 C6 . . . . 0.4(3) ?
Fe1 N1 C1 C6 . . . . 175.07(17) ?
N1 C1 C2 C3 . . . . -179.9(2) ?
C6 C1 C2 C3 . . . . -0.3(4) ?
C1 C2 C3 C4 . . . . 0.0(4) ?
C2 C3 C4 C5 . . . . -0.1(4) ?
C2 C3 C4 C7 . . . . 179.7(2) ?
C3 C4 C5 C6 . . . . 0.5(4) ?
C7 C4 C5 C6 . . . . -179.3(2) ?
C4 C5 C6 C8 . . . . 179.6(2) ?
C4 C5 C6 C1 . . . . -0.7(4) ?
N1 C1 C6 C8 . . . . 0.0(4) ?
C2 C1 C6 C8 . . . . -179.7(2) ?
N1 C1 C6 C5 . . . . -179.7(2) ?
C2 C1 C6 C5 . . . . 0.6(3) ?
C5 C6 C8 C9 . . . . 179.7(2) ?
C1 C6 C8 C9 . . . . 0.1(4) ?
C6 C8 C9 C10 . . . . -0.4(4) ?
C1 N1 C10 C9 . . . . -0.7(3) ?
Fe1 N1 C10 C9 . . . . -176.04(19) ?
C1 N1 C10 C11 . . . . 179.1(2) ?
Fe1 N1 C10 C11 . . . . 3.8(3) ?
C8 C9 C10 N1 . . . . 0.8(4) ?
C8 C9 C10 C11 . . . . -179.1(2) ?
C15 N2 C11 C12 . . . . -1.4(3) ?
Fe1 N2 C11 C12 . . . . 179.14(17) ?
C15 N2 C11 C10 . . . . 178.9(2) ?
Fe1 N2 C11 C10 . . . . -0.5(3) ?
N1 C10 C11 N2 . . . . -2.3(3) ?
C9 C10 C11 N2 . . . . 177.5(2) ?
N1 C10 C11 C12 . . . . 178.0(2) ?
C9 C10 C11 C12 . . . . -2.1(4) ?
N2 C11 C12 C13 . . . . 0.9(3) ?
C10 C11 C12 C13 . . . . -179.5(2) ?
C11 C12 C13 C14 . . . . 0.2(4) ?
C12 C13 C14 C15 . . . . -0.7(4) ?
C11 N2 C15 C14 . . . . 0.9(3) ?
Fe1 N2 C15 C14 . . . . -179.70(18) ?
C11 N2 C15 C16 . . . . -179.2(2) ?
Fe1 N2 C15 C16 . . . . 0.2(3) ?
C13 C14 C15 N2 . . . . 0.2(4) ?
C13 C14 C15 C16 . . . . -179.7(2) ?
C24 N3 C16 C17 . . . . -0.3(3) ?
Fe1 N3 C16 C17 . . . . 176.64(19) ?
C24 N3 C16 C15 . . . . 178.7(2) ?
Fe1 N3 C16 C15 . . . . -4.3(3) ?
N2 C15 C16 N3 . . . . 2.9(3) ?
C14 C15 C16 N3 . . . . -177.2(2) ?
N2 C15 C16 C17 . . . . -178.1(2) ?
C14 C15 C16 C17 . . . . 1.8(4) ?
N3 C16 C17 C18 . . . . -0.1(4) ?
C15 C16 C17 C18 . . . . -179.0(2) ?
C16 C17 C18 C19 . . . . 0.4(4) ?
C17 C18 C19 C24 . . . . -0.3(4) ?
C17 C18 C19 C20 . . . . 179.6(2) ?
C18 C19 C20 C21 . . . . -179.2(2) ?
C24 C19 C20 C21 . . . . 0.7(4) ?
C19 C20 C21 C22 . . . . -1.1(4) ?
C19 C20 C21 C25 . . . . -179.6(2) ?
C20 C21 C22 C23 . . . . 1.3(4) ?
C25 C21 C22 C23 . . . . 179.9(2) ?
C21 C22 C23 C24 . . . . -1.2(4) ?
C16 N3 C24 C23 . . . . -179.1(2) ?
Fe1 N3 C24 C23 . . . . 4.4(3) ?
C16 N3 C24 C19 . . . . 0.4(3) ?
Fe1 N3 C24 C19 . . . . -176.16(17) ?
C22 C23 C24 N3 . . . . -179.8(2) ?
C22 C23 C24 C19 . . . . 0.8(4) ?
C18 C19 C24 N3 . . . . -0.1(4) ?
C20 C19 C24 N3 . . . . -180.0(2) ?
C18 C19 C24 C23 . . . . 179.4(2) ?
C20 C19 C24 C23 . . . . -0.5(3) ?
