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#$Date: 2019-11-17 11:23:51 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229569 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/49/7044938.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_7044938
loop_
_publ_author_name
'Petzold, Holm'
'Djomgoue, Paul'
'Hörner, Gerald'
'Lochenie, Charles'
'Weber, Birgit'
'Rüffer, Tobias'
_publ_section_title
;
 Bis-meridional Fe²⁺ spincrossover complexes of phenyl and
 pyridyl substituted 2-(pyridin-2-yl)-1,10-phenanthrolines.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              491
_journal_page_last               506
_journal_paper_doi               10.1039/c7dt02320k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C44 H28 Fe N8, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C46 H31 Cl2 Fe N9 O8'
_chemical_formula_weight         964.55
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-05-12 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1322(7)
_cell_length_b                   11.2883(3)
_cell_length_c                   17.4177(6)
_cell_measurement_reflns_used    3002
_cell_measurement_temperature    120
_cell_measurement_theta_max      65.9970
_cell_measurement_theta_min      4.4890
_cell_volume                     3958.3(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11724
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         65.968
_diffrn_reflns_theta_min         4.392
_exptl_absorpt_coefficient_mu    4.914
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       plate
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.580
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         3438
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0973P)²+12.4648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.2075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2516
_reflns_number_total             3438
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02320k2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7044936--7044939.cif.'
_cod_database_code               7044938
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4117(3) 0.4606(5) 0.3728(4) 0.0371(14) Uani 1 1 d . . . . .
H1 H 0.3759 0.4150 0.3566 0.044 Uiso 1 1 calc R U . . .
C2 C 0.3993(3) 0.5533(5) 0.4214(3) 0.0392(14) Uani 1 1 d . . . . .
H2 H 0.3562 0.5700 0.4375 0.047 Uiso 1 1 calc R U . . .
C3 C 0.4521(3) 0.6211(5) 0.4460(4) 0.0414(15) Uani 1 1 d . . . . .
H3 H 0.4453 0.6855 0.4784 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5155(3) 0.5915(5) 0.4214(4) 0.0382(14) Uani 1 1 d . . . . .
H4 H 0.5519 0.6354 0.4378 0.046 Uiso 1 1 calc R U . . .
C5 C 0.5244(3) 0.4966(4) 0.3725(3) 0.0297(12) Uani 1 1 d . . . . .
C6 C 0.5905(3) 0.4551(4) 0.3479(3) 0.0304(12) Uani 1 1 d . . . . .
C7 C 0.6504(3) 0.5055(5) 0.3732(4) 0.0388(14) Uani 1 1 d . . . . .
H7 H 0.6499 0.5721 0.4046 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7093(3) 0.4565(5) 0.3515(4) 0.0422(15) Uani 1 1 d . . . . .
H8 H 0.7490 0.4897 0.3684 0.051 Uiso 1 1 calc R U . . .
C9 C 0.7106(3) 0.3566(5) 0.3042(3) 0.0341(13) Uani 1 1 d . . . . .
C10 C 0.7696(3) 0.2958(6) 0.2812(4) 0.0442(15) Uani 1 1 d . . . . .
H10 H 0.8107 0.3250 0.2964 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7667(3) 0.1963(6) 0.2375(4) 0.0436(15) Uani 1 1 d . . . . .
H11 H 0.8057 0.1574 0.2242 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7039(3) 0.1504(5) 0.2115(3) 0.0353(13) Uani 1 1 d . . . . .
C13 C 0.6970(3) 0.0477(5) 0.1672(3) 0.0387(14) Uani 1 1 d . . . . .
H13 H 0.7344 0.0036 0.1542 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6360(3) 0.0121(5) 0.1431(3) 0.0377(13) Uani 1 1 d . . . . .
H14 H 0.6316 -0.0566 0.1140 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5794(3) 0.0797(4) 0.1621(3) 0.0338(13) Uani 1 1 d . . . . .
C16 C 0.6483(3) 0.3133(4) 0.2794(3) 0.0302(12) Uani 1 1 d . . . . .
C17 C 0.6451(3) 0.2097(4) 0.2311(3) 0.0312(12) Uani 1 1 d . . . . .
C18 C 0.5127(3) 0.0512(4) 0.1306(3) 0.0316(12) Uani 1 1 d . . . . .
C19 C 0.4972(3) -0.0579(5) 0.0989(4) 0.0455(16) Uani 1 1 d . . . . .
H19 H 0.5283 -0.1188 0.1000 0.055 Uiso 1 1 calc R U . . .
C20 C 0.4362(4) -0.0762(5) 0.0661(4) 0.0539(18) Uani 1 1 d . . . . .
H20 H 0.4252 -0.1493 0.0450 0.065 Uiso 1 1 calc R U . . .
C21 C 0.3918(3) 0.0159(5) 0.0650(4) 0.0406(14) Uani 1 1 d . . . . .
H21 H 0.3504 0.0072 0.0420 0.049 Uiso 1 1 calc R U . . .
C22 C 0.4096(3) 0.1211(5) 0.0984(4) 0.0372(14) Uani 1 1 d . . . . .
H22 H 0.3790 0.1828 0.0976 0.045 Uiso 1 1 calc R U . . .
N1 N 0.4725(2) 0.4315(3) 0.3471(3) 0.0302(10) Uani 1 1 d . . . . .
N2 N 0.5906(2) 0.3625(3) 0.3003(3) 0.0262(10) Uani 1 1 d . . . . .
N3 N 0.5837(2) 0.1761(3) 0.2062(3) 0.0280(10) Uani 1 1 d . . . . .
N4 N 0.4686(2) 0.1404(4) 0.1323(3) 0.0370(12) Uani 1 1 d . . . . .
O1 O 0.756(3) 0.682(5) 0.4386(19) 0.0513(15) Uani 0.276(19) 1 d D U P A 3
O2 O 0.6825(12) 0.694(2) 0.5411(14) 0.060(5) Uani 0.276(19) 1 d D U P A 3
O3 O 0.7366(18) 0.8630(19) 0.501(2) 0.031(5) Uani 0.276(19) 1 d D U P A 3
O4 O 0.7941(11) 0.7119(15) 0.5663(11) 0.049(5) Uani 0.276(19) 1 d D U P A 3
Cl1 Cl 0.7446(8) 0.7358(17) 0.5119(11) 0.0341(8) Uani 0.276(19) 1 d D U P A 3
O1' O 0.7595(10) 0.683(2) 0.4459(8) 0.0513(15) Uani 0.724(19) 1 d D U P A 4
O2' O 0.6601(4) 0.7253(7) 0.5092(7) 0.061(3) Uani 0.724(19) 1 d D U P A 4
O3' O 0.7492(8) 0.8595(9) 0.5153(11) 0.050(3) Uani 0.724(19) 1 d D U P A 4
O4' O 0.7530(8) 0.6775(9) 0.5788(5) 0.084(4) Uani 0.724(19) 1 d D U P A 4
Cl1' Cl 0.7307(3) 0.7373(6) 0.5118(4) 0.0341(8) Uani 0.724(19) 1 d D U P A 4
Fe1 Fe 0.5000 0.28777(10) 0.2500 0.0300(4) Uani 1 2 d S T P . .
C2A C 0.4282(8) 0.751(5) 0.253(3) 0.080(3) Uani 0.5 1 d D U P B 1
H2A1 H 0.4150 0.8328 0.2548 0.119 Uiso 0.5 1 calc R U P B 1
H2A2 H 0.4125 0.7117 0.2987 0.119 Uiso 0.5 1 calc R U P B 1
H2A3 H 0.4094 0.7139 0.2088 0.119 Uiso 0.5 1 calc R U P B 1
N1A N 0.4417(8) 0.739(4) 0.250(2) 0.080(3) Uani 0.5 1 d D U P B 2
C1A C 0.5000 0.7435(12) 0.2500 0.080(3) Uani 1 2 d DS TU P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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'
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 C1 C2 124.1(5) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C1 C2 C3 118.4(6) . .
C1 C2 H2 120.8 . .
C3 C2 H2 120.8 . .
C2 C3 C4 118.7(5) . .
C2 C3 H3 120.7 . .
C4 C3 H3 120.7 . .
C5 C4 C3 119.9(5) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N1 C5 C4 121.5(5) . .
N1 C5 C6 115.5(4) . .
C4 C5 C6 122.9(5) . .
N2 C6 C7 120.7(5) . .
N2 C6 C5 115.5(4) . .
C7 C6 C5 123.8(5) . .
C8 C7 C6 119.8(5) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C7 C8 C9 120.5(5) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.8 . .
C8 C9 C16 116.3(5) . .
C8 C9 C10 124.6(5) . .
C16 C9 C10 119.1(5) . .
C11 C10 C9 121.2(5) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C10 C11 C12 120.9(5) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
C13 C12 C17 116.5(5) . .
C13 C12 C11 124.0(5) . .
C17 C12 C11 119.5(5) . .
C14 C13 C12 120.3(5) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C15 119.9(5) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
N3 C15 C14 121.5(5) . .
N3 C15 C18 116.6(5) . .
C14 C15 C18 121.8(5) . .
N2 C16 C9 122.9(5) . .
N2 C16 C17 117.1(5) . .
C9 C16 C17 119.9(5) . .
N3 C17 C12 123.7(5) . .
N3 C17 C16 116.9(4) . .
C12 C17 C16 119.4(5) . .
N4 C18 C19 121.9(5) . .
N4 C18 C15 115.3(4) . .
C19 C18 C15 122.8(5) . .
C20 C19 C18 120.1(6) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C21 C20 C19 118.4(6) . .
C21 C20 H20 120.8 . .
C19 C20 H20 120.8 . .
C22 C21 C20 118.7(6) . .
C22 C21 H21 120.6 . .
C20 C21 H21 120.6 . .
N4 C22 C21 124.0(5) . .
N4 C22 H22 118.0 . .
C21 C22 H22 118.0 . .
C1 N1 C5 117.5(5) . .
C1 N1 Fe1 127.5(4) . .
C5 N1 Fe1 114.7(3) . .
C6 N2 C16 119.7(5) . .
C6 N2 Fe1 123.2(3) . .
C16 N2 Fe1 117.0(3) . .
C15 N3 C17 118.0(4) . .
C15 N3 Fe1 127.3(3) . .
C17 N3 Fe1 114.7(3) . .
C18 N4 C22 116.9(5) . .
O4 Cl1 O2 108.4(16) . .
O4 Cl1 O1 114(2) . .
O2 Cl1 O1 108(2) . .
O4 Cl1 O3 110.7(18) . .
O2 Cl1 O3 106.1(19) . .
O1 Cl1 O3 109(2) . .
O4' Cl1' O1' 109.2(10) . .
O4' Cl1' O2' 107.2(7) . .
O1' Cl1' O2' 109.7(9) . .
O4' Cl1' O3' 109.9(8) . .
O1' Cl1' O3' 110.2(10) . .
O2' Cl1' O3' 110.6(8) . .
N2 Fe1 N2 134.7(2) 3_655 .
N2 Fe1 N3 134.99(17) 3_655 .
N2 Fe1 N3 74.12(16) . .
N2 Fe1 N3 74.13(16) 3_655 3_655
N2 Fe1 N3 134.99(17) . 3_655
N3 Fe1 N3 111.5(2) . 3_655
N2 Fe1 N1 80.19(15) 3_655 .
N2 Fe1 N1 69.62(15) . .
N3 Fe1 N1 142.37(16) . .
N3 Fe1 N1 88.09(15) 3_655 .
N2 Fe1 N1 69.62(15) 3_655 3_655
N2 Fe1 N1 80.19(15) . 3_655
N3 Fe1 N1 88.09(15) . 3_655
N3 Fe1 N1 142.38(16) 3_655 3_655
N1 Fe1 N1 95.3(2) . 3_655
C1A C2A H2A1 109.5 . .
C1A C2A H2A2 109.5 . .
H2A1 C2A H2A2 109.5 . .
C1A C2A H2A3 109.5 . .
H2A1 C2A H2A3 109.5 . .
H2A2 C2A H2A3 109.5 . .
N1A C1A N1A 175(4) . 3_655
C2A C1A C2A 173(4) . 3_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.344(7) .
C1 C2 1.369(8) .
C1 H1 0.9300 .
C2 C3 1.378(9) .
C2 H2 0.9300 .
C3 C4 1.388(9) .
C3 H3 0.9300 .
C4 C5 1.380(8) .
C4 H4 0.9300 .
C5 N1 1.353(7) .
C5 C6 1.473(8) .
C6 N2 1.335(7) .
C6 C7 1.405(8) .
C7 C8 1.361(8) .
C7 H7 0.9300 .
C8 C9 1.397(8) .
C8 H8 0.9300 .
C9 C16 1.412(7) .
C9 C10 1.429(8) .
C10 C11 1.358(10) .
C10 H10 0.9300 .
C11 C12 1.438(8) .
C11 H11 0.9300 .
C12 C13 1.400(8) .
C12 C17 1.403(8) .
C13 C14 1.359(8) .
C13 H13 0.9300 .
C14 C15 1.411(8) .
C14 H14 0.9300 .
C15 N3 1.335(7) .
C15 C18 1.486(8) .
C16 N2 1.339(7) .
C16 C17 1.443(8) .
C17 N3 1.363(7) .
C18 N4 1.342(7) .
C18 C19 1.385(8) .
C19 C20 1.372(9) .
C19 H19 0.9300 .
C20 C21 1.371(9) .
C20 H20 0.9300 .
C21 C22 1.370(8) .
C21 H21 0.9300 .
C22 N4 1.345(7) .
C22 H22 0.9300 .
N1 Fe1 2.407(4) .
N2 Fe1 2.192(4) .
N3 Fe1 2.239(4) .
O1 Cl1 1.433(18) .
O2 Cl1 1.429(15) .
O3 Cl1 1.457(17) .
O4 Cl1 1.403(16) .
O1' Cl1' 1.425(9) .
O2' Cl1' 1.429(7) .
O3' Cl1' 1.430(9) .
O4' Cl1' 1.420(9) .
Fe1 N2 2.192(4) 3_655
Fe1 N3 2.239(4) 3_655
Fe1 N1 2.407(4) 3_655
C2A C1A 1.450(16) .
C2A H2A1 0.9600 .
C2A H2A2 0.9600 .
C2A H2A3 0.9600 .
N1A C1A 1.174(16) .
C1A N1A 1.175(16) 3_655
C1A C2A 1.450(16) 3_655
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
N1 C1 C2 C3 -0.2(9)
C1 C2 C3 C4 -1.0(9)
C2 C3 C4 C5 0.8(9)
C3 C4 C5 N1 0.5(9)
C3 C4 C5 C6 -176.0(5)
N1 C5 C6 N2 3.5(7)
C4 C5 C6 N2 -179.8(5)
N1 C5 C6 C7 -174.9(5)
C4 C5 C6 C7 1.8(8)
N2 C6 C7 C8 -2.8(8)
C5 C6 C7 C8 175.6(5)
C6 C7 C8 C9 0.2(9)
C7 C8 C9 C16 1.5(8)
C7 C8 C9 C10 -177.1(6)
C8 C9 C10 C11 177.3(6)
C16 C9 C10 C11 -1.3(9)
C9 C10 C11 C12 1.4(9)
C10 C11 C12 C13 -179.2(6)
C10 C11 C12 C17 0.5(9)
C17 C12 C13 C14 2.3(8)
C11 C12 C13 C14 -178.0(6)
C12 C13 C14 C15 0.6(9)
C13 C14 C15 N3 -2.7(9)
C13 C14 C15 C18 173.8(5)
C8 C9 C16 N2 -0.9(8)
C10 C9 C16 N2 177.8(5)
C8 C9 C16 C17 -179.3(5)
C10 C9 C16 C17 -0.6(8)
C13 C12 C17 N3 -3.5(8)
C11 C12 C17 N3 176.8(5)
C13 C12 C17 C16 177.3(5)
C11 C12 C17 C16 -2.4(8)
N2 C16 C17 N3 4.7(8)
C9 C16 C17 N3 -176.8(5)
N2 C16 C17 C12 -176.1(5)
C9 C16 C17 C12 2.4(8)
N3 C15 C18 N4 17.2(8)
C14 C15 C18 N4 -159.4(5)
N3 C15 C18 C19 -165.2(6)
C14 C15 C18 C19 18.2(9)
N4 C18 C19 C20 2.0(10)
C15 C18 C19 C20 -175.5(6)
C18 C19 C20 C21 0.6(11)
C19 C20 C21 C22 -1.7(10)
C20 C21 C22 N4 0.4(10)
C2 C1 N1 C5 1.5(8)
C2 C1 N1 Fe1 -171.7(4)
C4 C5 N1 C1 -1.7(8)
C6 C5 N1 C1 175.1(5)
C4 C5 N1 Fe1 172.4(4)
C6 C5 N1 Fe1 -10.8(6)
C7 C6 N2 C16 3.4(8)
C5 C6 N2 C16 -175.0(5)
C7 C6 N2 Fe1 -174.6(4)
C5 C6 N2 Fe1 7.0(6)
C9 C16 N2 C6 -1.6(8)
C17 C16 N2 C6 176.9(5)
C9 C16 N2 Fe1 176.5(4)
C17 C16 N2 Fe1 -5.0(6)
C14 C15 N3 C17 1.5(8)
C18 C15 N3 C17 -175.1(5)
C14 C15 N3 Fe1 -175.3(4)
C18 C15 N3 Fe1 8.1(7)
C12 C17 N3 C15 1.6(8)
C16 C17 N3 C15 -179.2(5)
C12 C17 N3 Fe1 178.8(4)
C16 C17 N3 Fe1 -2.0(6)
C19 C18 N4 C22 -3.2(9)
C15 C18 N4 C22 174.5(5)
C21 C22 N4 C18 2.1(9)
