#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:18:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180132 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/30/7103095.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_7103095
loop_
_publ_author_name
'Qvortrup, Katrine'
'Bond, Andrew D'
'Nielsen, Anne'
'McKenzie, Christine J'
'Kilså, Kristine'
'Nielsen, Mogens Brøndsted'
_publ_section_title
;
 Perylenediimide--metal ion dyads for photo-induced electron transfer.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1986
_journal_page_last               1988
_journal_paper_doi               10.1039/b719243f
_journal_year                    2008
_chemical_formula_moiety         'C24 H28 Cl2 Fe N4 O2 +, Cl4 Fe -'
_chemical_formula_sum            'C24 H28 Cl6 Fe2 N4 O2'
_chemical_formula_weight         728.90
_chemical_name_common            '[3.FeCl2](FeCl4)'
_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
_cell_angle_alpha                61.358(1)
_cell_angle_beta                 81.489(1)
_cell_angle_gamma                87.309(1)
_cell_formula_units_Z            2
_cell_length_a                   10.9942(3)
_cell_length_b                   12.7166(4)
_cell_length_c                   12.7576(4)
_cell_measurement_reflns_used    5322
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.95
_cell_measurement_theta_min      2.43
_cell_volume                     1547.54(8)
_computing_cell_refinement       'SAINT v.7.06a (Bruker, 2003)'
_computing_data_collection       'APEX2 v.1.0-22 (Bruker Nonius, 2004)'
_computing_data_reduction        'SAINT v.7.06a'
_computing_molecular_graphics    'SHELXTL v.6.10'
_computing_publication_material  'SHELXTL v.6.10'
_computing_structure_refinement  'SHELXTL v.6.10'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker-Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice ω and φ 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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26279
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         3.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.484
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.674
_refine_diff_density_min         -1.609
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0541
_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)+(0.0874P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                4830
_reflns_number_total             7471
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b719243f.txt
_cod_data_source_block           3
_cod_database_code               7103095
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.87279(4) 0.82846(4) 0.34390(4) 0.02313(15) Uani 1 1 d . . .
Cl1 Cl 0.94369(8) 1.00460(8) 0.18316(8) 0.0314(2) Uani 1 1 d . . .
Cl2 Cl 1.04706(8) 0.75600(8) 0.42685(8) 0.0334(2) Uani 1 1 d . . .
O1 O 0.6627(3) 0.4303(3) 0.6748(3) 0.0547(8) Uani 1 1 d . . .
O2 O 0.7283(3) 0.4850(3) 0.7997(2) 0.0572(8) Uani 1 1 d . . .
N1 N 0.8136(3) 0.9067(2) 0.4584(2) 0.0269(6) Uani 1 1 d . . .
N2 N 0.6788(2) 0.8804(2) 0.3112(2) 0.0217(6) Uani 1 1 d . . .
N3 N 0.7718(2) 0.6516(2) 0.4703(2) 0.0252(6) Uani 1 1 d . . .
N4 N 0.8985(3) 0.7280(2) 0.2484(2) 0.0268(6) Uani 1 1 d . . .
C1 C 0.8699(3) 0.8976(3) 0.5483(3) 0.0340(9) Uani 1 1 d . . .
H1A H 0.9383 0.8469 0.5697 0.041 Uiso 1 1 calc R . .
C2 C 0.8320(4) 0.9594(4) 0.6111(3) 0.0393(9) Uani 1 1 d . . .
H2A H 0.8739 0.9515 0.6744 0.047 Uiso 1 1 calc R . .
C3 C 0.7332(4) 1.0322(4) 0.5808(3) 0.0386(9) Uani 1 1 d . . .
H3A H 0.7054 1.0753 0.6230 0.046 Uiso 1 1 calc R . .
C4 C 0.6748(3) 1.0422(3) 0.4887(3) 0.0332(8) Uani 1 1 d . . .
H4A H 0.6062 1.0925 0.4665 0.040 Uiso 1 1 calc R . .
C5 C 0.7166(3) 0.9787(3) 0.4283(3) 0.0261(7) Uani 1 1 d . . .
C6 C 0.6614(3) 0.9899(3) 0.3227(3) 0.0249(7) Uani 1 1 d . . .
H6A H 0.5723 1.0048 0.3334 0.030 Uiso 1 1 calc R . .
H6B H 0.7005 1.0592 0.2478 0.030 Uiso 1 1 calc R . .
C7 C 0.5958(3) 0.7822(3) 0.4102(3) 0.0241(7) Uani 1 1 d . . .
H7A H 0.5127 0.7887 0.3867 0.029 Uiso 1 1 calc R . .
H7B H 0.5883 0.7899 0.4845 0.029 Uiso 1 1 calc R . .
C8 C 0.6479(3) 0.6614(3) 0.4340(3) 0.0245(7) Uani 1 1 d . . .
H8A H 0.5927 0.5964 0.4990 0.029 Uiso 1 1 calc R . .
H8B H 0.6536 0.6530 0.3603 0.029 Uiso 1 1 calc R . .
C9 C 0.8446(3) 0.5605(3) 0.4485(3) 0.0278(8) Uani 1 1 d . . .
H9A H 0.7921 0.4881 0.4768 0.033 Uiso 1 1 calc R . .
H9B H 0.9145 0.5370 0.4953 0.033 Uiso 1 1 calc R . .
C10 C 0.8923(3) 0.6082(3) 0.3178(3) 0.0266(7) Uani 1 1 d . . .
C11 C 0.9328(3) 0.5329(3) 0.2708(3) 0.0360(9) Uani 1 1 d . . .
H11A H 0.9275 0.4485 0.3214 0.043 Uiso 1 1 calc R . .
C12 C 0.9806(4) 0.5798(4) 0.1513(4) 0.0420(10) Uani 1 1 d . . .
H12A H 1.0095 0.5286 0.1186 0.050 Uiso 1 1 calc R . .
C13 C 0.9862(4) 0.7024(3) 0.0794(4) 0.0404(10) Uani 1 1 d . . .
H13A H 1.0186 0.7371 -0.0038 0.049 Uiso 1 1 calc R . .
C14 C 0.9437(3) 0.7743(3) 0.1307(3) 0.0332(8) Uani 1 1 d . . .
H14A H 0.9466 0.8589 0.0811 0.040 Uiso 1 1 calc R . .
C15 C 0.6522(3) 0.9026(3) 0.1889(3) 0.0258(7) Uani 1 1 d . . .
H15A H 0.7120 0.9639 0.1255 0.031 Uiso 1 1 calc R . .
H15B H 0.6655 0.8277 0.1837 0.031 Uiso 1 1 calc R . .
C16 C 0.5239(3) 0.9438(3) 0.1628(3) 0.0283(8) Uani 1 1 d . . .
C17 C 0.4958(3) 1.0644(3) 0.1136(3) 0.0347(9) Uani 1 1 d . . .
H17A H 0.5589 1.1218 0.0950 0.042 Uiso 1 1 calc R . .
C18 C 0.3782(4) 1.1026(4) 0.0912(4) 0.0505(12) Uani 1 1 d . . .
H18A H 0.3604 1.1854 0.0577 0.061 Uiso 1 1 calc R . .
C19 C 0.2866(4) 1.0189(5) 0.1183(4) 0.0586(14) Uani 1 1 d . . .
H19A H 0.2054 1.0443 0.1033 0.070 Uiso 1 1 calc R . .
C20 C 0.3122(4) 0.8990(5) 0.1668(4) 0.0524(13) Uani 1 1 d . . .
H20A H 0.2489 0.8418 0.1853 0.063 Uiso 1 1 calc R . .
C21 C 0.4311(3) 0.8620(4) 0.1885(3) 0.0379(9) Uani 1 1 d . . .
H21A H 0.4487 0.7792 0.2215 0.046 Uiso 1 1 calc R . .
C22 C 0.7649(3) 0.6233(3) 0.5987(3) 0.0304(8) Uani 1 1 d . . .
H22A H 0.7146 0.6846 0.6101 0.036 Uiso 1 1 calc R . .
H22B H 0.8489 0.6310 0.6137 0.036 Uiso 1 1 calc R . .
C23 C 0.7122(4) 0.5011(4) 0.6931(3) 0.0395(9) Uani 1 1 d . . .
C24 C 0.6716(6) 0.3738(5) 0.9031(4) 0.0815(18) Uani 1 1 d . . .
H24A H 0.6706 0.3783 0.9778 0.122 Uiso 1 1 calc R . .
H24B H 0.7195 0.3051 0.9078 0.122 Uiso 1 1 calc R . .
H24C H 0.5872 0.3643 0.8923 0.122 Uiso 1 1 calc R . .
Fe2 Fe 0.33781(6) 0.62016(6) 0.76451(6) 0.0540(2) Uani 1 1 d . . .
Cl24 Cl 0.50123(11) 0.71980(11) 0.75697(11) 0.0608(3) Uani 1 1 d . . .
Cl23 Cl 0.34059(12) 0.63754(15) 0.58486(14) 0.0823(5) Uani 1 1 d . . .
Cl22 Cl 0.16969(13) 0.70564(13) 0.80033(14) 0.0767(4) Uani 1 1 d . . .
Cl21 Cl 0.3374(2) 0.43311(17) 0.8948(3) 0.1899(16) Uani 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Fe1 N1 168.24(11) . . ?
N4 Fe1 N2 96.77(10) . . ?
N1 Fe1 N2 76.06(10) . . ?
N4 Fe1 Cl1 95.22(8) . . ?
N1 Fe1 Cl1 94.14(8) . . ?
N2 Fe1 Cl1 90.28(7) . . ?
N4 Fe1 N3 75.29(10) . . ?
N1 Fe1 N3 94.06(10) . . ?
N2 Fe1 N3 79.56(10) . . ?
Cl1 Fe1 N3 165.01(8) . . ?
N4 Fe1 Cl2 91.29(8) . . ?
N1 Fe1 Cl2 93.88(8) . . ?
N2 Fe1 Cl2 165.39(7) . . ?
Cl1 Fe1 Cl2 101.13(4) . . ?
N3 Fe1 Cl2 90.80(7) . . ?
C23 O2 C24 115.2(4) . . ?
C1 N1 C5 118.7(3) . . ?
C1 N1 Fe1 125.8(2) . . ?
C5 N1 Fe1 115.2(2) . . ?
C6 N2 C7 109.3(2) . . ?
C6 N2 C15 110.6(2) . . ?
C7 N2 C15 110.4(2) . . ?
C6 N2 Fe1 105.04(18) . . ?
C7 N2 Fe1 107.32(18) . . ?
C15 N2 Fe1 114.04(19) . . ?
C8 N3 C9 110.9(3) . . ?
C8 N3 C22 111.9(3) . . ?
C9 N3 C22 110.4(3) . . ?
C8 N3 Fe1 106.76(19) . . ?
C9 N3 Fe1 105.25(19) . . ?
C22 N3 Fe1 111.4(2) . . ?
C10 N4 C14 118.8(3) . . ?
C10 N4 Fe1 115.4(2) . . ?
C14 N4 Fe1 124.3(2) . . ?
N1 C1 C2 122.3(3) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
N1 C5 C4 121.3(3) . . ?
N1 C5 C6 116.2(3) . . ?
C4 C5 C6 122.5(3) . . ?
N2 C6 C5 110.9(3) . . ?
N2 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 C8 109.7(3) . . ?
N2 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N3 C8 C7 109.6(3) . . ?
N3 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
N3 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
N3 C9 C10 111.1(3) . . ?
N3 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N3 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N4 C10 C11 121.3(3) . . ?
N4 C10 C9 117.1(3) . . ?
C11 C10 C9 121.5(3) . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C13 119.0(4) . . ?
C11 C12 H12A 120.5 . . ?
C13 C12 H12A 120.5 . . ?
C12 C13 C14 118.8(4) . . ?
C12 C13 H13A 120.6 . . ?
C14 C13 H13A 120.6 . . ?
N4 C14 C13 122.0(3) . . ?
N4 C14 H14A 119.0 . . ?
C13 C14 H14A 119.0 . . ?
C16 C15 N2 114.8(3) . . ?
C16 C15 H15A 108.6 . . ?
N2 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
N2 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C21 C16 C17 118.3(3) . . ?
C21 C16 C15 120.6(3) . . ?
C17 C16 C15 121.1(3) . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
C17 C18 C19 119.2(4) . . ?
C17 C18 H18A 120.4 . . ?
C19 C18 H18A 120.4 . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 H20A 120.2 . . ?
C21 C20 H20A 120.2 . . ?
C16 C21 C20 120.9(4) . . ?
C16 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
N3 C22 C23 116.7(3) . . ?
N3 C22 H22A 108.1 . . ?
C23 C22 H22A 108.1 . . ?
N3 C22 H22B 108.1 . . ?
C23 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
O1 C23 O2 125.2(4) . . ?
O1 C23 C22 126.2(4) . . ?
O2 C23 C22 108.6(4) . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl21 Fe2 Cl23 109.09(11) . . ?
Cl21 Fe2 Cl22 111.32(9) . . ?
Cl23 Fe2 Cl22 106.85(7) . . ?
Cl21 Fe2 Cl24 112.50(8) . . ?
Cl23 Fe2 Cl24 107.25(5) . . ?
Cl22 Fe2 Cl24 109.58(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N4 2.134(3) . ?
Fe1 N1 2.144(3) . ?
Fe1 N2 2.242(3) . ?
Fe1 Cl1 2.2622(10) . ?
Fe1 N3 2.263(3) . ?
Fe1 Cl2 2.2671(9) . ?
O1 C23 1.203(5) . ?
O2 C23 1.313(5) . ?
O2 C24 1.475(6) . ?
N1 C1 1.338(4) . ?
N1 C5 1.347(4) . ?
N2 C6 1.470(4) . ?
N2 C7 1.497(4) . ?
N2 C15 1.517(4) . ?
N3 C8 1.484(4) . ?
N3 C9 1.488(4) . ?
N3 C22 1.489(4) . ?
N4 C10 1.344(4) . ?
N4 C14 1.344(4) . ?
C1 C2 1.381(5) . ?
C1 H1A 0.950 . ?
C2 C3 1.369(5) . ?
C2 H2A 0.950 . ?
C3 C4 1.371(5) . ?
C3 H3A 0.950 . ?
C4 C5 1.384(5) . ?
C4 H4A 0.950 . ?
C5 C6 1.501(4) . ?
C6 H6A 0.990 . ?
C6 H6B 0.990 . ?
C7 C8 1.517(4) . ?
C7 H7A 0.990 . ?
C7 H7B 0.990 . ?
C8 H8A 0.990 . ?
C8 H8B 0.990 . ?
C9 C10 1.492(5) . ?
C9 H9A 0.990 . ?
C9 H9B 0.990 . ?
C10 C11 1.380(5) . ?
C11 C12 1.370(5) . ?
C11 H11A 0.950 . ?
C12 C13 1.377(5) . ?
C12 H12A 0.950 . ?
C13 C14 1.388(5) . ?
C13 H13A 0.950 . ?
C14 H14A 0.950 . ?
C15 C16 1.508(5) . ?
C15 H15A 0.990 . ?
C15 H15B 0.990 . ?
C16 C21 1.381(5) . ?
C16 C17 1.390(5) . ?
C17 C18 1.381(5) . ?
C17 H17A 0.950 . ?
C18 C19 1.383(7) . ?
C18 H18A 0.950 . ?
C19 C20 1.376(7) . ?
C19 H19A 0.950 . ?
C20 C21 1.389(6) . ?
C20 H20A 0.950 . ?
C21 H21A 0.950 . ?
C22 C23 1.511(5) . ?
C22 H22A 0.990 . ?
C22 H22B 0.990 . ?
C24 H24A 0.980 . ?
C24 H24B 0.980 . ?
C24 H24C 0.980 . ?
Fe2 Cl21 2.1517(17) . ?
Fe2 Cl23 2.1902(16) . ?
Fe2 Cl22 2.2009(14) . ?
Fe2 Cl24 2.2109(14) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Fe1 N1 C1 112.0(5) . . . . ?
N2 Fe1 N1 C1 165.3(3) . . . . ?
Cl1 Fe1 N1 C1 -105.4(3) . . . . ?
N3 Fe1 N1 C1 87.2(3) . . . . ?
Cl2 Fe1 N1 C1 -3.9(3) . . . . ?
N4 Fe1 N1 C5 -73.7(6) . . . . ?
N2 Fe1 N1 C5 -20.4(2) . . . . ?
Cl1 Fe1 N1 C5 68.9(2) . . . . ?
N3 Fe1 N1 C5 -98.5(2) . . . . ?
Cl2 Fe1 N1 C5 170.4(2) . . . . ?
N4 Fe1 N2 C6 -156.07(19) . . . . ?
N1 Fe1 N2 C6 33.41(19) . . . . ?
Cl1 Fe1 N2 C6 -60.78(18) . . . . ?
N3 Fe1 N2 C6 130.3(2) . . . . ?
Cl2 Fe1 N2 C6 80.9(4) . . . . ?
N4 Fe1 N2 C7 87.72(19) . . . . ?
N1 Fe1 N2 C7 -82.80(19) . . . . ?
Cl1 Fe1 N2 C7 -176.99(18) . . . . ?
N3 Fe1 N2 C7 14.09(19) . . . . ?
Cl2 Fe1 N2 C7 -35.3(4) . . . . ?
N4 Fe1 N2 C15 -34.8(2) . . . . ?
N1 Fe1 N2 C15 154.6(2) . . . . ?
Cl1 Fe1 N2 C15 60.4(2) . . . . ?
N3 Fe1 N2 C15 -108.5(2) . . . . ?
Cl2 Fe1 N2 C15 -157.9(2) . . . . ?
N4 Fe1 N3 C8 -84.0(2) . . . . ?
N1 Fe1 N3 C8 90.9(2) . . . . ?
N2 Fe1 N3 C8 15.92(19) . . . . ?
Cl1 Fe1 N3 C8 -32.1(4) . . . . ?
Cl2 Fe1 N3 C8 -175.12(19) . . . . ?
N4 Fe1 N3 C9 33.9(2) . . . . ?
N1 Fe1 N3 C9 -151.2(2) . . . . ?
N2 Fe1 N3 C9 133.8(2) . . . . ?
Cl1 Fe1 N3 C9 85.8(3) . . . . ?
Cl2 Fe1 N3 C9 -57.25(19) . . . . ?
N4 Fe1 N3 C22 153.6(2) . . . . ?
N1 Fe1 N3 C22 -31.5(2) . . . . ?
N2 Fe1 N3 C22 -106.5(2) . . . . ?
Cl1 Fe1 N3 C22 -154.5(2) . . . . ?
Cl2 Fe1 N3 C22 62.5(2) . . . . ?
N1 Fe1 N4 C10 -51.5(6) . . . . ?
N2 Fe1 N4 C10 -103.2(2) . . . . ?
Cl1 Fe1 N4 C10 165.9(2) . . . . ?
N3 Fe1 N4 C10 -25.9(2) . . . . ?
Cl2 Fe1 N4 C10 64.6(2) . . . . ?
N1 Fe1 N4 C14 142.5(5) . . . . ?
N2 Fe1 N4 C14 90.9(3) . . . . ?
Cl1 Fe1 N4 C14 -0.1(3) . . . . ?
N3 Fe1 N4 C14 168.2(3) . . . . ?
Cl2 Fe1 N4 C14 -101.4(3) . . . . ?
C5 N1 C1 C2 0.0(5) . . . . ?
Fe1 N1 C1 C2 174.1(3) . . . . ?
N1 C1 C2 C3 0.2(6) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C1 N1 C5 C4 -0.2(5) . . . . ?
Fe1 N1 C5 C4 -175.0(3) . . . . ?
C1 N1 C5 C6 177.0(3) . . . . ?
Fe1 N1 C5 C6 2.3(4) . . . . ?
C3 C4 C5 N1 0.2(5) . . . . ?
C3 C4 C5 C6 -176.9(3) . . . . ?
C7 N2 C6 C5 72.4(3) . . . . ?
C15 N2 C6 C5 -166.0(3) . . . . ?
Fe1 N2 C6 C5 -42.5(3) . . . . ?
N1 C5 C6 N2 28.9(4) . . . . ?
C4 C5 C6 N2 -153.9(3) . . . . ?
C6 N2 C7 C8 -155.7(3) . . . . ?
C15 N2 C7 C8 82.5(3) . . . . ?
Fe1 N2 C7 C8 -42.3(3) . . . . ?
C9 N3 C8 C7 -158.0(3) . . . . ?
C22 N3 C8 C7 78.3(3) . . . . ?
Fe1 N3 C8 C7 -43.9(3) . . . . ?
N2 C7 C8 N3 59.9(3) . . . . ?
C8 N3 C9 C10 76.6(3) . . . . ?
C22 N3 C9 C10 -158.9(3) . . . . ?
Fe1 N3 C9 C10 -38.5(3) . . . . ?
C14 N4 C10 C11 0.9(5) . . . . ?
Fe1 N4 C10 C11 -165.9(3) . . . . ?
C14 N4 C10 C9 178.5(3) . . . . ?
Fe1 N4 C10 C9 11.7(4) . . . . ?
N3 C9 C10 N4 20.2(4) . . . . ?
N3 C9 C10 C11 -162.2(3) . . . . ?
N4 C10 C11 C12 0.1(5) . . . . ?
C9 C10 C11 C12 -177.4(3) . . . . ?
C10 C11 C12 C13 -0.7(6) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C10 N4 C14 C13 -1.3(5) . . . . ?
Fe1 N4 C14 C13 164.2(3) . . . . ?
C12 C13 C14 N4 0.7(6) . . . . ?
C6 N2 C15 C16 -58.9(4) . . . . ?
C7 N2 C15 C16 62.1(4) . . . . ?
Fe1 N2 C15 C16 -177.0(2) . . . . ?
N2 C15 C16 C21 -93.2(4) . . . . ?
N2 C15 C16 C17 86.1(4) . . . . ?
C21 C16 C17 C18 0.4(5) . . . . ?
C15 C16 C17 C18 -179.0(3) . . . . ?
C16 C17 C18 C19 -0.1(6) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C18 C19 C20 C21 -0.1(6) . . . . ?
C17 C16 C21 C20 -0.5(5) . . . . ?
C15 C16 C21 C20 178.8(3) . . . . ?
C19 C20 C21 C16 0.4(6) . . . . ?
C8 N3 C22 C23 67.2(4) . . . . ?
C9 N3 C22 C23 -56.8(4) . . . . ?
Fe1 N3 C22 C23 -173.4(2) . . . . ?
C24 O2 C23 O1 -4.7(6) . . . . ?
C24 O2 C23 C22 174.7(4) . . . . ?
N3 C22 C23 O1 -9.1(6) . . . . ?
N3 C22 C23 O2 171.5(3) . . . . ?
