#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:13:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179236 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/56/4315642.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_4315642
loop_
_publ_author_name
'Ahmed I. Abouelatta'
'Jason A. Sonk'
'Mirvat M. Hammoud'
'Danielle M. Zurcher'
'Joshua J. McKamie'
'H. Bernhard Schlegel'
'Jeremy J. Kodanko'
_publ_section_title
;
 Synthesis, Characterization, and Theoretical Studies of Metal Complexes
 Derived from the Chiral Tripyridyldiamine Ligand Bn-CDPy3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5202
_journal_page_last               5211
_journal_paper_doi               10.1021/ic100322p
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C31 H35 Cl5 Fe2 N5'
_chemical_formula_weight         766.59
_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                92.405(2)
_cell_angle_beta                 103.235(2)
_cell_angle_gamma                114.058(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4675(3)
_cell_length_b                   11.3510(4)
_cell_length_c                   17.8182(6)
_cell_measurement_reflns_used    9013
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      2.4
_cell_volume                     1682.23(10)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_method       'Bruker APEX2'
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            61867
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         30.94
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_T_max  0.9502
_exptl_absorpt_correction_T_min  0.7304
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.940
_refine_diff_density_min         -1.521
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         10597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0431P)²+1.5977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                8376
_reflns_number_total             10597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100322p_si_001_2.cif
_cod_data_source_block           '[Fe(Bn-CDPy3)Cl](FeCl4)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315642
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 0.73346(3) 0.79954(3) 0.773545(15) 0.01340(6) Uani 1 1 d . . .
Cl1 Cl 0.89400(6) 0.70866(5) 0.84293(3) 0.02196(10) Uani 1 1 d . . .
N1 N 0.55530(19) 0.86305(15) 0.70226(9) 0.0153(3) Uani 1 1 d . . .
C1 C 0.4115(2) 0.74454(19) 0.65847(11) 0.0176(4) Uani 1 1 d . . .
H1A H 0.3613 0.7661 0.6091 0.021 Uiso 1 1 calc R . .
H1B H 0.3323 0.7176 0.6896 0.021 Uiso 1 1 calc R . .
C2 C 0.4500(2) 0.63187(19) 0.64003(11) 0.0170(4) Uani 1 1 d . . .
C3 C 0.3642(3) 0.5430(2) 0.57212(12) 0.0224(4) Uani 1 1 d . . .
H3 H 0.2839 0.5546 0.5343 0.027 Uiso 1 1 calc R . .
C4 C 0.3982(3) 0.4369(2) 0.56064(14) 0.0271(5) Uani 1 1 d . . .
H4 H 0.3424 0.3752 0.5143 0.033 Uiso 1 1 calc R . .
C5 C 0.5137(3) 0.4215(2) 0.61718(14) 0.0270(5) Uani 1 1 d . . .
H5 H 0.5362 0.3480 0.6110 0.032 Uiso 1 1 calc R . .
C6 C 0.5965(3) 0.5156(2) 0.68334(13) 0.0236(4) Uani 1 1 d . . .
H6 H 0.6774 0.5061 0.7219 0.028 Uiso 1 1 calc R . .
N4 N 0.5655(2) 0.61996(16) 0.69456(10) 0.0179(3) Uani 1 1 d . . .
C7 C 0.6345(3) 0.9451(2) 0.64789(12) 0.0191(4) Uani 1 1 d . . .
H7A H 0.6974 1.0364 0.6745 0.023 Uiso 1 1 calc R . .
H7B H 0.5512 0.9439 0.6023 0.023 Uiso 1 1 calc R . .
C8 C 0.7445(2) 0.89835(19) 0.62009(12) 0.0180(4) Uani 1 1 d . . .
C9 C 0.7637(3) 0.90670(19) 0.54506(12) 0.0220(4) Uani 1 1 d . . .
H9 H 0.7023 0.9376 0.5082 0.026 Uiso 1 1 calc R . .
C10 C 0.8743(3) 0.8690(2) 0.52517(13) 0.0247(4) Uani 1 1 d . . .
H10 H 0.8904 0.8746 0.4745 0.030 Uiso 1 1 calc R . .
C11 C 0.9609(3) 0.8233(2) 0.57982(13) 0.0252(4) Uani 1 1 d . . .
H11 H 1.0380 0.7981 0.5675 0.030 Uiso 1 1 calc R . .
C12 C 0.9329(2) 0.8151(2) 0.65288(13) 0.0221(4) Uani 1 1 d . . .
H12 H 0.9907 0.7819 0.6901 0.026 Uiso 1 1 calc R . .
N3 N 0.8268(2) 0.85226(16) 0.67309(10) 0.0184(3) Uani 1 1 d . . .
C13 C 0.5170(2) 0.94055(18) 0.75760(11) 0.0150(3) Uani 1 1 d . . .
H13 H 0.6172 1.0220 0.7809 0.018 Uiso 1 1 calc R . .
C14 C 0.3863(2) 0.9823(2) 0.71871(12) 0.0201(4) Uani 1 1 d . . .
H14A H 0.4177 1.0309 0.6759 0.024 Uiso 1 1 calc R . .
H14B H 0.2842 0.9039 0.6960 0.024 Uiso 1 1 calc R . .
C15 C 0.3616(3) 1.0687(2) 0.77795(13) 0.0233(4) Uani 1 1 d . . .
H15A H 0.4608 1.1508 0.7972 0.028 Uiso 1 1 calc R . .
H15B H 0.2735 1.0913 0.7522 0.028 Uiso 1 1 calc R . .
C16 C 0.3203(3) 0.9987(2) 0.84675(13) 0.0231(4) Uani 1 1 d . . .
H16A H 0.2153 0.9215 0.8283 0.028 Uiso 1 1 calc R . .
H16B H 0.3111 1.0581 0.8857 0.028 Uiso 1 1 calc R . .
C17 C 0.4501(2) 0.9552(2) 0.88515(12) 0.0193(4) Uani 1 1 d . . .
H17A H 0.4192 0.9076 0.9284 0.023 Uiso 1 1 calc R . .
H17B H 0.5533 1.0329 0.9072 0.023 Uiso 1 1 calc R . .
C18 C 0.4709(2) 0.86593(19) 0.82510(11) 0.0158(3) Uani 1 1 d . . .
H18 H 0.3629 0.7916 0.8025 0.019 Uiso 1 1 calc R . .
N2 N 0.58455(19) 0.80696(16) 0.85700(9) 0.0155(3) Uani 1 1 d . . .
C19 C 0.7130(2) 0.88507(19) 0.92798(11) 0.0176(4) Uani 1 1 d . . .
H19A H 0.7659 0.8312 0.9520 0.021 Uiso 1 1 calc R . .
H19B H 0.6648 0.9098 0.9661 0.021 Uiso 1 1 calc R . .
C20 C 0.8373(2) 1.00688(19) 0.91032(11) 0.0163(3) Uani 1 1 d . . .
C21 C 0.9146(2) 1.1234(2) 0.96150(12) 0.0198(4) Uani 1 1 d . . .
H21 H 0.8872 1.1306 1.0090 0.024 Uiso 1 1 calc R . .
C22 C 1.0327(3) 1.2295(2) 0.94232(12) 0.0215(4) Uani 1 1 d . . .
H22 H 1.0870 1.3104 0.9765 0.026 Uiso 1 1 calc R . .
C23 C 1.0702(2) 1.2158(2) 0.87254(12) 0.0205(4) Uani 1 1 d . . .
H23 H 1.1506 1.2870 0.8582 0.025 Uiso 1 1 calc R . .
C24 C 0.9880(2) 1.0962(2) 0.82423(12) 0.0190(4) Uani 1 1 d . . .
H24 H 1.0137 1.0868 0.7765 0.023 Uiso 1 1 calc R . .
N5 N 0.87352(19) 0.99331(16) 0.84233(10) 0.0165(3) Uani 1 1 d . . .
C25 C 0.4981(2) 0.66849(19) 0.86901(12) 0.0178(4) Uani 1 1 d . . .
H25A H 0.5769 0.6308 0.8810 0.021 Uiso 1 1 calc R . .
H25B H 0.4183 0.6186 0.8193 0.021 Uiso 1 1 calc R . .
C26 C 0.4122(2) 0.64790(19) 0.93252(12) 0.0183(4) Uani 1 1 d . . .
C27 C 0.4915(3) 0.6487(2) 1.00888(13) 0.0223(4) Uani 1 1 d . . .
H27 H 0.6001 0.6609 1.0206 0.027 Uiso 1 1 calc R . .
C28 C 0.4149(3) 0.6320(2) 1.06834(13) 0.0265(5) Uani 1 1 d . . .
H28 H 0.4709 0.6328 1.1201 0.032 Uiso 1 1 calc R . .
C29 C 0.2561(3) 0.6142(2) 1.05163(14) 0.0288(5) Uani 1 1 d . . .
H29 H 0.2037 0.6043 1.0920 0.035 Uiso 1 1 calc R . .
C30 C 0.1745(3) 0.6109(2) 0.97553(15) 0.0275(5) Uani 1 1 d . . .
H30 H 0.0656 0.5978 0.9639 0.033 Uiso 1 1 calc R . .
C31 C 0.2509(3) 0.6266(2) 0.91616(13) 0.0225(4) Uani 1 1 d . . .
H31 H 0.1934 0.6229 0.8642 0.027 Uiso 1 1 calc R . .
Fe2 Fe 0.91596(4) 0.33506(3) 0.650539(19) 0.02359(8) Uani 1 1 d . . .
Cl2 Cl 0.73296(10) 0.21154(6) 0.54329(3) 0.04385(18) Uani 1 1 d . A .
Cl3 Cl 0.79797(7) 0.30306(5) 0.74549(3) 0.02510(11) Uani 1 1 d . A .
Cl4 Cl 0.9962(2) 0.53605(14) 0.6260(2) 0.0283(4) Uiso 0.648(13) 1 d P A 1
Cl4' Cl 1.0143(4) 0.5458(3) 0.6475(4) 0.0309(8) Uiso 0.352(13) 1 d P A 2
Cl5 Cl 1.09851(19) 0.26103(18) 0.66889(9) 0.0247(4) Uiso 0.594(6) 1 d P A 1
Cl5' Cl 1.1393(3) 0.3013(3) 0.68599(13) 0.0277(5) Uiso 0.406(6) 1 d P A 2
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N5 94.74(6) . . ?
N3 Fe1 N4 83.56(6) . . ?
N5 Fe1 N4 170.03(6) . . ?
N3 Fe1 N1 77.99(6) . . ?
N5 Fe1 N1 91.71(6) . . ?
N4 Fe1 N1 78.33(6) . . ?
N3 Fe1 N2 153.36(6) . . ?
N5 Fe1 N2 76.58(6) . . ?
N4 Fe1 N2 100.62(6) . . ?
N1 Fe1 N2 77.16(6) . . ?
N3 Fe1 Cl1 103.96(5) . . ?
N5 Fe1 Cl1 94.59(5) . . ?
N4 Fe1 Cl1 95.36(5) . . ?
N1 Fe1 Cl1 173.21(5) . . ?
N2 Fe1 Cl1 101.83(4) . . ?
C7 N1 C1 110.77(15) . . ?
C7 N1 C13 110.91(15) . . ?
C1 N1 C13 112.33(15) . . ?
C7 N1 Fe1 107.04(12) . . ?
C1 N1 Fe1 108.28(11) . . ?
C13 N1 Fe1 107.28(11) . . ?
N1 C1 C2 112.91(16) . . ?
N4 C2 C3 122.71(19) . . ?
N4 C2 C1 116.19(17) . . ?
C3 C2 C1 121.02(18) . . ?
C4 C3 C2 118.4(2) . . ?
C5 C4 C3 119.5(2) . . ?
C4 C5 C6 118.8(2) . . ?
N4 C6 C5 122.1(2) . . ?
C2 N4 C6 118.43(18) . . ?
C2 N4 Fe1 114.80(13) . . ?
C6 N4 Fe1 123.91(14) . . ?
N1 C7 C8 112.21(16) . . ?
N3 C8 C9 122.12(19) . . ?
N3 C8 C7 115.86(17) . . ?
C9 C8 C7 121.98(19) . . ?
C10 C9 C8 118.7(2) . . ?
C11 C10 C9 119.4(2) . . ?
C12 C11 C10 118.8(2) . . ?
N3 C12 C11 122.4(2) . . ?
C8 N3 C12 118.61(18) . . ?
C8 N3 Fe1 115.33(13) . . ?
C12 N3 Fe1 124.25(15) . . ?
N1 C13 C14 113.82(16) . . ?
N1 C13 C18 110.84(15) . . ?
C14 C13 C18 110.19(15) . . ?
C15 C14 C13 110.78(17) . . ?
C16 C15 C14 110.84(17) . . ?
C15 C16 C17 110.84(17) . . ?
C16 C17 C18 110.64(17) . . ?
N2 C18 C13 111.43(15) . . ?
N2 C18 C17 115.84(16) . . ?
C13 C18 C17 109.02(16) . . ?
C19 N2 C25 110.89(15) . . ?
C19 N2 C18 114.44(15) . . ?
C25 N2 C18 112.30(15) . . ?
C19 N2 Fe1 100.94(11) . . ?
C25 N2 Fe1 105.36(11) . . ?
C18 N2 Fe1 111.99(11) . . ?
N2 C19 C20 111.93(16) . . ?
N5 C20 C21 121.96(18) . . ?
N5 C20 C19 115.32(17) . . ?
C21 C20 C19 122.67(18) . . ?
C20 C21 C22 119.05(19) . . ?
C21 C22 C23 119.10(19) . . ?
C24 C23 C22 118.69(19) . . ?
N5 C24 C23 122.53(19) . . ?
C24 N5 C20 118.66(17) . . ?
C24 N5 Fe1 127.26(13) . . ?
C20 N5 Fe1 114.08(13) . . ?
N2 C25 C26 116.33(16) . . ?
C27 C26 C31 118.33(19) . . ?
C27 C26 C25 120.61(18) . . ?
C31 C26 C25 121.05(19) . . ?
C26 C27 C28 121.3(2) . . ?
C29 C28 C27 119.7(2) . . ?
C28 C29 C30 119.7(2) . . ?
C31 C30 C29 120.5(2) . . ?
C30 C31 C26 120.4(2) . . ?
Cl5 Fe2 Cl4 115.11(6) . . ?
Cl5 Fe2 Cl4' 113.01(9) . . ?
Cl4 Fe2 Cl4' 9.78(10) . . ?
Cl5 Fe2 Cl3 111.05(3) . . ?
Cl4 Fe2 Cl3 112.50(7) . . ?
Cl4' Fe2 Cl3 105.88(13) . . ?
Cl5 Fe2 Cl2 104.52(6) . . ?
Cl4 Fe2 Cl2 105.76(9) . . ?
Cl4' Fe2 Cl2 115.20(18) . . ?
Cl3 Fe2 Cl2 107.11(3) . . ?
Cl5 Fe2 Cl5' 12.57(5) . . ?
Cl4 Fe2 Cl5' 105.96(8) . . ?
Cl4' Fe2 Cl5' 102.51(11) . . ?
Cl3 Fe2 Cl5' 109.28(4) . . ?
Cl2 Fe2 Cl5' 116.32(8) . . ?
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 N3 2.1739(17) . ?
Fe1 N5 2.1794(17) . ?
Fe1 N4 2.1808(17) . ?
Fe1 N1 2.2506(17) . ?
Fe1 N2 2.2917(16) . ?
Fe1 Cl1 2.3299(6) . ?
N1 C7 1.486(2) . ?
N1 C1 1.485(2) . ?
N1 C13 1.493(2) . ?
C1 C2 1.509(3) . ?
C2 N4 1.343(3) . ?
C2 C3 1.386(3) . ?
C3 C4 1.387(3) . ?
C4 C5 1.381(3) . ?
C5 C6 1.390(3) . ?
C6 N4 1.349(3) . ?
C7 C8 1.509(3) . ?
C8 N3 1.345(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.389(3) . ?
C10 C11 1.383(3) . ?
C11 C12 1.386(3) . ?
C12 N3 1.348(3) . ?
C13 C14 1.532(3) . ?
C13 C18 1.542(3) . ?
C14 C15 1.531(3) . ?
C15 C16 1.528(3) . ?
C16 C17 1.536(3) . ?
C17 C18 1.542(3) . ?
C18 N2 1.506(2) . ?
N2 C19 1.479(3) . ?
N2 C25 1.499(2) . ?
C19 C20 1.508(3) . ?
C20 N5 1.352(2) . ?
C20 C21 1.386(3) . ?
C21 C22 1.389(3) . ?
C22 C23 1.388(3) . ?
C23 C24 1.387(3) . ?
C24 N5 1.343(3) . ?
C25 C26 1.512(3) . ?
C26 C27 1.393(3) . ?
C26 C31 1.402(3) . ?
C27 C28 1.393(3) . ?
C28 C29 1.390(4) . ?
C29 C30 1.389(4) . ?
C30 C31 1.391(3) . ?
Fe2 Cl5 2.1791(10) . ?
Fe2 Cl4 2.1902(12) . ?
Fe2 Cl4' 2.193(2) . ?
Fe2 Cl3 2.1974(6) . ?
Fe2 Cl2 2.2131(8) . ?
Fe2 Cl5' 2.2553(17) . ?
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
N3 Fe1 N1 C7 -20.11(12) . . . . ?
N5 Fe1 N1 C7 74.38(12) . . . . ?
N4 Fe1 N1 C7 -105.91(12) . . . . ?
N2 Fe1 N1 C7 150.20(13) . . . . ?
Cl1 Fe1 N1 C7 -127.6(3) . . . . ?
N3 Fe1 N1 C1 99.35(12) . . . . ?
N5 Fe1 N1 C1 -166.16(12) . . . . ?
N4 Fe1 N1 C1 13.55(12) . . . . ?
N2 Fe1 N1 C1 -90.35(12) . . . . ?
Cl1 Fe1 N1 C1 -8.1(4) . . . . ?
N3 Fe1 N1 C13 -139.20(12) . . . . ?
N5 Fe1 N1 C13 -44.71(12) . . . . ?
N4 Fe1 N1 C13 135.00(12) . . . . ?
N2 Fe1 N1 C13 31.11(11) . . . . ?
Cl1 Fe1 N1 C13 113.3(4) . . . . ?
C7 N1 C1 C2 88.18(19) . . . . ?
C13 N1 C1 C2 -147.17(16) . . . . ?
Fe1 N1 C1 C2 -28.90(18) . . . . ?
N1 C1 C2 N4 35.9(2) . . . . ?
N1 C1 C2 C3 -147.21(18) . . . . ?
N4 C2 C3 C4 0.7(3) . . . . ?
C1 C2 C3 C4 -175.96(19) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C3 C4 C5 C6 -1.9(3) . . . . ?
C4 C5 C6 N4 1.1(3) . . . . ?
C3 C2 N4 C6 -1.5(3) . . . . ?
C1 C2 N4 C6 175.34(18) . . . . ?
C3 C2 N4 Fe1 160.15(16) . . . . ?
C1 C2 N4 Fe1 -23.0(2) . . . . ?
C5 C6 N4 C2 0.5(3) . . . . ?
C5 C6 N4 Fe1 -159.30(17) . . . . ?
N3 Fe1 N4 C2 -74.19(14) . . . . ?
N5 Fe1 N4 C2 6.5(4) . . . . ?
N1 Fe1 N4 C2 4.84(13) . . . . ?
N2 Fe1 N4 C2 79.20(14) . . . . ?
Cl1 Fe1 N4 C2 -177.68(13) . . . . ?
N3 Fe1 N4 C6 86.30(17) . . . . ?
N5 Fe1 N4 C6 167.0(3) . . . . ?
N1 Fe1 N4 C6 165.32(17) . . . . ?
N2 Fe1 N4 C6 -120.32(17) . . . . ?
Cl1 Fe1 N4 C6 -17.19(17) . . . . ?
C1 N1 C7 C8 -82.7(2) . . . . ?
C13 N1 C7 C8 151.83(16) . . . . ?
Fe1 N1 C7 C8 35.12(19) . . . . ?
N1 C7 C8 N3 -37.0(2) . . . . ?
N1 C7 C8 C9 145.21(19) . . . . ?
N3 C8 C9 C10 -1.6(3) . . . . ?
C7 C8 C9 C10 176.14(19) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C10 C11 C12 N3 -1.3(3) . . . . ?
C9 C8 N3 C12 1.1(3) . . . . ?
C7 C8 N3 C12 -176.77(18) . . . . ?
C9 C8 N3 Fe1 -164.25(15) . . . . ?
C7 C8 N3 Fe1 17.9(2) . . . . ?
C11 C12 N3 C8 0.4(3) . . . . ?
C11 C12 N3 Fe1 164.30(16) . . . . ?
N5 Fe1 N3 C8 -89.02(14) . . . . ?
N4 Fe1 N3 C8 81.11(14) . . . . ?
N1 Fe1 N3 C8 1.72(13) . . . . ?
N2 Fe1 N3 C8 -19.8(2) . . . . ?
Cl1 Fe1 N3 C8 175.05(13) . . . . ?
N5 Fe1 N3 C12 106.61(16) . . . . ?
N4 Fe1 N3 C12 -83.27(16) . . . . ?
N1 Fe1 N3 C12 -162.66(17) . . . . ?
N2 Fe1 N3 C12 175.87(15) . . . . ?
Cl1 Fe1 N3 C12 10.67(17) . . . . ?
C7 N1 C13 C14 68.0(2) . . . . ?
C1 N1 C13 C14 -56.6(2) . . . . ?
Fe1 N1 C13 C14 -175.43(13) . . . . ?
C7 N1 C13 C18 -167.14(16) . . . . ?
C1 N1 C13 C18 68.30(19) . . . . ?
Fe1 N1 C13 C18 -50.57(16) . . . . ?
N1 C13 C14 C15 -176.24(16) . . . . ?
C18 C13 C14 C15 58.5(2) . . . . ?
C13 C14 C15 C16 -56.6(2) . . . . ?
C14 C15 C16 C17 55.9(2) . . . . ?
C15 C16 C17 C18 -57.3(2) . . . . ?
N1 C13 C18 N2 44.9(2) . . . . ?
C14 C13 C18 N2 171.82(15) . . . . ?
N1 C13 C18 C17 174.02(15) . . . . ?
C14 C13 C18 C17 -59.1(2) . . . . ?
C16 C17 C18 N2 -174.85(16) . . . . ?
C16 C17 C18 C13 58.5(2) . . . . ?
C13 C18 N2 C19 97.86(18) . . . . ?
C17 C18 N2 C19 -27.5(2) . . . . ?
C13 C18 N2 C25 -134.57(16) . . . . ?
C17 C18 N2 C25 100.05(19) . . . . ?
C13 C18 N2 Fe1 -16.24(18) . . . . ?
C17 C18 N2 Fe1 -141.62(14) . . . . ?
N3 Fe1 N2 C19 -108.63(16) . . . . ?
N5 Fe1 N2 C19 -35.26(11) . . . . ?
N4 Fe1 N2 C19 154.53(11) . . . . ?
N1 Fe1 N2 C19 -130.18(12) . . . . ?
Cl1 Fe1 N2 C19 56.69(11) . . . . ?
N3 Fe1 N2 C25 135.92(14) . . . . ?
N5 Fe1 N2 C25 -150.71(12) . . . . ?
N4 Fe1 N2 C25 39.08(12) . . . . ?
N1 Fe1 N2 C25 114.37(12) . . . . ?
Cl1 Fe1 N2 C25 -58.75(12) . . . . ?
N3 Fe1 N2 C18 13.5(2) . . . . ?
N5 Fe1 N2 C18 86.92(12) . . . . ?
N4 Fe1 N2 C18 -83.30(12) . . . . ?
N1 Fe1 N2 C18 -8.00(12) . . . . ?
Cl1 Fe1 N2 C18 178.87(11) . . . . ?
C25 N2 C19 C20 159.71(15) . . . . ?
C18 N2 C19 C20 -72.0(2) . . . . ?
Fe1 N2 C19 C20 48.45(16) . . . . ?
N2 C19 C20 N5 -37.6(2) . . . . ?
N2 C19 C20 C21 145.10(18) . . . . ?
N5 C20 C21 C22 0.1(3) . . . . ?
C19 C20 C21 C22 177.19(18) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C22 C23 C24 N5 0.0(3) . . . . ?
C23 C24 N5 C20 -0.1(3) . . . . ?
C23 C24 N5 Fe1 -179.98(15) . . . . ?
C21 C20 N5 C24 0.0(3) . . . . ?
C19 C20 N5 C24 -177.27(17) . . . . ?
C21 C20 N5 Fe1 179.91(15) . . . . ?
C19 C20 N5 Fe1 2.6(2) . . . . ?
N3 Fe1 N5 C24 -6.52(17) . . . . ?
N4 Fe1 N5 C24 -86.3(4) . . . . ?
N1 Fe1 N5 C24 -84.61(17) . . . . ?
N2 Fe1 N5 C24 -160.98(17) . . . . ?
Cl1 Fe1 N5 C24 97.93(16) . . . . ?
N3 Fe1 N5 C20 173.58(13) . . . . ?
N4 Fe1 N5 C20 93.8(4) . . . . ?
N1 Fe1 N5 C20 95.49(13) . . . . ?
N2 Fe1 N5 C20 19.12(13) . . . . ?
Cl1 Fe1 N5 C20 -81.97(13) . . . . ?
C19 N2 C25 C26 61.7(2) . . . . ?
C18 N2 C25 C26 -67.8(2) . . . . ?
Fe1 N2 C25 C26 170.04(14) . . . . ?
N2 C25 C26 C27 -89.4(2) . . . . ?
N2 C25 C26 C31 91.1(2) . . . . ?
C31 C26 C27 C28 -1.5(3) . . . . ?
C25 C26 C27 C28 178.94(19) . . . . ?
C26 C27 C28 C29 0.0(3) . . . . ?
C27 C28 C29 C30 1.1(3) . . . . ?
C28 C29 C30 C31 -0.7(3) . . . . ?
C29 C30 C31 C26 -0.9(3) . . . . ?
C27 C26 C31 C30 2.0(3) . . . . ?
C25 C26 C31 C30 -178.48(19) . . . . ?
