#------------------------------------------------------------------------------
#$Date: 2023-11-06 08:17:21 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287289 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/98/1569892.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_1569892
loop_
_publ_author_name
'Conrads, Christian'
'Burkart, Lisa'
'Soerensen, Sven'
'Noichl, Sandra'
'Kara, Yasemin'
'Heck, Joshua'
'Hoffmann, Alexander'
'Herres-Pawlis, Sonja'
_publ_section_title
;
 Understanding structure--activity relationships: iron(ii) complexes of
 “Legacy Guanidines” as catalysts for the synthesis of
 polylactide
;
_journal_issue                   20
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              6006
_journal_page_last               6021
_journal_paper_doi               10.1039/D3CY01117H
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C20 H26 Cl2 Fe N6'
_chemical_formula_sum            'C20 H26 Cl2 Fe N6'
_chemical_formula_weight         477.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-02 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.37(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.712(3)
_cell_length_b                   9.2900(19)
_cell_length_c                   16.520(3)
_cell_measurement_reflns_used    70768
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.40
_cell_measurement_theta_min      1.45
_cell_volume                     2160.4(9)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Counting Detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      ' 2046 frames, detector distance = 60 mm'
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            109748
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.629
_diffrn_reflns_theta_min         2.476
_diffrn_source                   'Genix Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  0.8663
_exptl_absorpt_correction_T_min  0.3483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         9941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0539P)²+0.0264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7830
_reflns_number_total             9941
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cy01117h2.cif
_cod_data_source_block           C8
_cod_depositor_comments
'Adding full bibliography for 1569886--1569893.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1569892
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.823
_shelx_estimated_absorpt_t_max   0.846
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Fe1 Fe 0.69428(2) 0.65095(2) 0.41696(2) 0.01092(4) Uani 1 1 d . . . . .
C1 C 0.84422(7) 0.85047(12) 0.42829(7) 0.01490(18) Uani 1 1 d . . . . .
N1 N 0.81627(6) 0.71493(10) 0.41050(6) 0.01430(15) Uani 1 1 d . . . . .
Cl1 Cl 0.72416(2) 0.48782(3) 0.52817(2) 0.01887(6) Uani 1 1 d . . . . .
Cl2 Cl 0.60632(2) 0.85203(3) 0.40371(2) 0.02186(6) Uani 1 1 d . . . . .
C2 C 0.84230(9) 0.86077(14) 0.57770(8) 0.0229(2) Uani 1 1 d . . . . .
H2A H 0.786424 0.895607 0.583570 0.034 Uiso 1 1 calc R U . . .
H2B H 0.900002 0.888138 0.631477 0.034 Uiso 1 1 calc R U . . .
H2C H 0.839282 0.755710 0.571746 0.034 Uiso 1 1 calc R U . . .
N2 N 0.84404(8) 0.92406(12) 0.49841(7) 0.0221(2) Uani 1 1 d . . . . .
N4 N 0.64598(6) 0.58122(10) 0.28718(6) 0.01251(15) Uani 1 1 d . . . . .
C4 C 0.87613(9) 1.08937(13) 0.40938(9) 0.0222(2) Uani 1 1 d . . . . .
H4A H 0.821388 1.144799 0.365196 0.027 Uiso 1 1 calc R U . . .
H4AB H 0.935711 1.137824 0.418076 0.027 Uiso 1 1 calc R U . . .
N3 N 0.87376(7) 0.93989(11) 0.37944(7) 0.01810(17) Uani 1 1 d . . . . .
C3 C 0.87064(9) 1.07364(13) 0.49907(8) 0.0207(2) Uani 1 1 d . . . . .
H3A H 0.932784 1.094128 0.550898 0.025 Uiso 1 1 calc R U . . .
H3AB H 0.822090 1.138792 0.501747 0.025 Uiso 1 1 calc R U . . .
N6 N 0.48134(6) 0.62840(10) 0.23377(6) 0.01449(16) Uani 1 1 d . . . . .
C6 C 0.56183(7) 0.62549(11) 0.22342(7) 0.01203(16) Uani 1 1 d . . . . .
N5 N 0.54463(7) 0.68143(11) 0.14239(6) 0.01599(16) Uani 1 1 d . . . . .
C5 C 0.84430(10) 0.92002(14) 0.28312(8) 0.0233(2) Uani 1 1 d . . . . .
H5A H 0.884934 0.977898 0.264778 0.035 Uiso 1 1 calc R U . . .
H5B H 0.778077 0.950619 0.248928 0.035 Uiso 1 1 calc R U . . .
H5C H 0.850090 0.818172 0.270910 0.035 Uiso 1 1 calc R U . . .
C9 C 0.40349(8) 0.69576(14) 0.15608(8) 0.0191(2) Uani 1 1 d . . . . .
H9A H 0.387944 0.791737 0.171939 0.023 Uiso 1 1 calc R U . . .
H9AB H 0.345804 0.634822 0.132707 0.023 Uiso 1 1 calc R U . . .
C8 C 0.44373(8) 0.70799(13) 0.08730(7) 0.01828(19) Uani 1 1 d . . . . .
H8A H 0.415418 0.635006 0.038943 0.022 Uiso 1 1 calc R U . . .
H8AB H 0.432609 0.805038 0.059728 0.022 Uiso 1 1 calc R U . . .
C7 C 0.61508(9) 0.72709(16) 0.11448(9) 0.0252(2) Uani 1 1 d . . . . .
H7A H 0.597910 0.822029 0.085903 0.038 Uiso 1 1 calc R U . . .
H7B H 0.618118 0.657623 0.071200 0.038 Uiso 1 1 calc R U . . .
H7C H 0.677181 0.732719 0.167341 0.038 Uiso 1 1 calc R U . . .
C10 C 0.46470(8) 0.55207(13) 0.30115(8) 0.0189(2) Uani 1 1 d . . . . .
H10A H 0.446420 0.620511 0.335797 0.028 Uiso 1 1 calc R U . . .
H10B H 0.522828 0.501719 0.341950 0.028 Uiso 1 1 calc R U . . .
H10C H 0.413509 0.481978 0.271607 0.028 Uiso 1 1 calc R U . . .
C11 C 0.70536(7) 0.50297(11) 0.25924(7) 0.01235(16) Uani 1 1 d . . . . .
C12 C 0.66405(8) 0.40082(12) 0.19164(7) 0.01597(18) Uani 1 1 d . . . . .
H12 H 0.596870 0.391091 0.163173 0.019 Uiso 1 1 calc R U . . .
C13 C 0.71812(9) 0.31147(12) 0.16392(7) 0.01818(19) Uani 1 1 d . . . . .
H13 H 0.687452 0.243076 0.117129 0.022 Uiso 1 1 calc R U . . .
C14 C 0.81473(8) 0.32269(12) 0.20409(8) 0.01733(19) Uani 1 1 d . . . . .
H14 H 0.851103 0.261679 0.185263 0.021 Uiso 1 1 calc R U . . .
C15 C 0.86122(8) 0.42470(12) 0.27369(7) 0.01524(18) Uani 1 1 d . . . . .
C16 C 0.96187(8) 0.43439(13) 0.31289(8) 0.0202(2) Uani 1 1 d . . . . .
H16 H 0.996251 0.372713 0.292118 0.024 Uiso 1 1 calc R U . . .
C17 C 1.00986(8) 0.53132(14) 0.38010(9) 0.0217(2) Uani 1 1 d . . . . .
H17 H 1.077209 0.536472 0.406335 0.026 Uiso 1 1 calc R U . . .
C18 C 0.95867(8) 0.62324(13) 0.41001(8) 0.0187(2) Uani 1 1 d . . . . .
H18 H 0.992707 0.689082 0.457473 0.022 Uiso 1 1 calc R U . . .
C19 C 0.86039(7) 0.62144(12) 0.37286(7) 0.01341(17) Uani 1 1 d . . . . .
C20 C 0.80752(7) 0.51839(11) 0.30313(7) 0.01269(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'
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 87.56(4) . . ?
N4 Fe1 Cl1 119.17(3) . . ?
N1 Fe1 Cl1 111.95(4) . . ?
N4 Fe1 Cl2 103.50(4) . . ?
N1 Fe1 Cl2 107.35(3) . . ?
Cl1 Fe1 Cl2 121.71(2) . . ?
N1 C1 N2 123.16(10) . . ?
N1 C1 N3 127.61(10) . . ?
N2 C1 N3 109.18(10) . . ?
C1 N1 C19 120.16(9) . . ?
C1 N1 Fe1 119.29(7) . . ?
C19 N1 Fe1 119.70(7) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 N2 C2 125.50(11) . . ?
C1 N2 C3 112.48(9) . . ?
C2 N2 C3 120.26(10) . . ?
C6 N4 C11 117.79(8) . . ?
C6 N4 Fe1 120.47(7) . . ?
C11 N4 Fe1 121.10(7) . . ?
N3 C4 C3 103.41(10) . . ?
N3 C4 H4A 111.1 . . ?
C3 C4 H4A 111.1 . . ?
N3 C4 H4AB 111.1 . . ?
C3 C4 H4AB 111.1 . . ?
H4A C4 H4AB 109.0 . . ?
C1 N3 C5 122.54(10) . . ?
C1 N3 C4 109.78(9) . . ?
C5 N3 C4 115.81(10) . . ?
N2 C3 C4 102.97(9) . . ?
N2 C3 H3A 111.2 . . ?
C4 C3 H3A 111.2 . . ?
N2 C3 H3AB 111.2 . . ?
C4 C3 H3AB 111.2 . . ?
H3A C3 H3AB 109.1 . . ?
C6 N6 C10 126.22(10) . . ?
C6 N6 C9 111.27(9) . . ?
C10 N6 C9 121.41(9) . . ?
N4 C6 N5 126.38(10) . . ?
N4 C6 N6 124.08(10) . . ?
N5 C6 N6 109.43(10) . . ?
C6 N5 C7 126.08(10) . . ?
C6 N5 C8 111.63(9) . . ?
C7 N5 C8 121.91(9) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N6 C9 C8 102.88(9) . . ?
N6 C9 H9A 111.2 . . ?
C8 C9 H9A 111.2 . . ?
N6 C9 H9AB 111.2 . . ?
C8 C9 H9AB 111.2 . . ?
H9A C9 H9AB 109.1 . . ?
N5 C8 C9 102.56(9) . . ?
N5 C8 H8A 111.3 . . ?
C9 C8 H8A 111.3 . . ?
N5 C8 H8AB 111.3 . . ?
C9 C8 H8AB 111.3 . . ?
H8A C8 H8AB 109.2 . . ?
N5 C7 H7A 109.5 . . ?
N5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N6 C10 H10A 109.5 . . ?
N6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N4 118.31(9) . . ?
C12 C11 C20 119.34(9) . . ?
N4 C11 C20 122.19(9) . . ?
C11 C12 C13 122.21(10) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C14 C13 C12 120.04(10) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.47(10) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 118.71(10) . . ?
C14 C15 C20 120.70(10) . . ?
C16 C15 C20 120.58(10) . . ?
C17 C16 C15 120.84(11) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.39(11) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 122.44(11) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 N1 117.70(10) . . ?
C18 C19 C20 119.65(10) . . ?
N1 C19 C20 122.47(9) . . ?
C15 C20 C19 117.06(9) . . ?
C15 C20 C11 117.24(9) . . ?
C19 C20 C11 125.69(9) . . ?
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 2.0363(10) . ?
Fe1 N1 2.0543(10) . ?
Fe1 Cl1 2.2641(5) . ?
Fe1 Cl2 2.2758(5) . ?
C1 N1 1.3229(14) . ?
C1 N2 1.3463(14) . ?
C1 N3 1.3744(14) . ?
N1 C19 1.4159(14) . ?
C2 N2 1.4471(15) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N2 C3 1.4497(16) . ?
N4 C6 1.3378(14) . ?
N4 C11 1.4124(13) . ?
C4 N3 1.4690(16) . ?
C4 C3 1.5290(17) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
N3 C5 1.4582(16) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
N6 C6 1.3496(13) . ?
N6 C10 1.4383(14) . ?
N6 C9 1.4631(15) . ?
C6 N5 1.3466(13) . ?
N5 C7 1.4391(15) . ?
N5 C8 1.4563(15) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 C8 1.5304(16) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.3874(15) . ?
C11 C20 1.4452(15) . ?
C12 C13 1.4022(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.3639(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.4170(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.4208(16) . ?
C15 C20 1.4388(15) . ?
C16 C17 1.3669(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.4047(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.3854(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.4434(15) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8AB Cl1 0.99 2.81 3.5896(14) 136.4 2_655 yes
C7 H7B Cl2 0.98 2.69 3.5011(15) 140.2 4_575 yes
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
N2 C1 N1 C19 -146.46(11) . . . . ?
N3 C1 N1 C19 36.23(17) . . . . ?
N2 C1 N1 Fe1 44.12(14) . . . . ?
N3 C1 N1 Fe1 -133.19(10) . . . . ?
N1 C1 N2 C2 19.78(18) . . . . ?
N3 C1 N2 C2 -162.47(11) . . . . ?
N1 C1 N2 C3 -175.39(11) . . . . ?
N3 C1 N2 C3 2.36(14) . . . . ?
N1 C1 N3 C5 25.21(18) . . . . ?
N2 C1 N3 C5 -152.41(11) . . . . ?
N1 C1 N3 C4 166.32(11) . . . . ?
N2 C1 N3 C4 -11.31(13) . . . . ?
C3 C4 N3 C1 14.97(12) . . . . ?
C3 C4 N3 C5 158.95(10) . . . . ?
C1 N2 C3 C4 6.93(13) . . . . ?
C2 N2 C3 C4 172.65(11) . . . . ?
N3 C4 C3 N2 -12.66(12) . . . . ?
C11 N4 C6 N5 -41.58(15) . . . . ?
Fe1 N4 C6 N5 129.29(10) . . . . ?
C11 N4 C6 N6 142.69(10) . . . . ?
Fe1 N4 C6 N6 -46.44(13) . . . . ?
C10 N6 C6 N4 -17.79(17) . . . . ?
C9 N6 C6 N4 174.14(10) . . . . ?
C10 N6 C6 N5 165.85(10) . . . . ?
C9 N6 C6 N5 -2.22(12) . . . . ?
N4 C6 N5 C7 -11.27(18) . . . . ?
N6 C6 N5 C7 164.98(11) . . . . ?
N4 C6 N5 C8 175.74(10) . . . . ?
N6 C6 N5 C8 -8.01(12) . . . . ?
C6 N6 C9 C8 10.60(12) . . . . ?
C10 N6 C9 C8 -158.13(10) . . . . ?
C6 N5 C8 C9 14.04(12) . . . . ?
C7 N5 C8 C9 -159.29(11) . . . . ?
N6 C9 C8 N5 -14.03(11) . . . . ?
C6 N4 C11 C12 -40.75(14) . . . . ?
Fe1 N4 C11 C12 148.44(8) . . . . ?
C6 N4 C11 C20 143.93(10) . . . . ?
Fe1 N4 C11 C20 -26.88(13) . . . . ?
N4 C11 C12 C13 -175.61(10) . . . . ?
C20 C11 C12 C13 -0.16(16) . . . . ?
C11 C12 C13 C14 0.40(18) . . . . ?
C12 C13 C14 C15 -0.25(17) . . . . ?
C13 C14 C15 C16 -179.10(11) . . . . ?
C13 C14 C15 C20 -0.13(16) . . . . ?
C14 C15 C16 C17 179.87(11) . . . . ?
C20 C15 C16 C17 0.90(17) . . . . ?
C15 C16 C17 C18 -0.60(18) . . . . ?
C16 C17 C18 C19 -1.09(18) . . . . ?
C17 C18 C19 N1 177.64(10) . . . . ?
C17 C18 C19 C20 2.42(17) . . . . ?
C1 N1 C19 C18 45.33(14) . . . . ?
Fe1 N1 C19 C18 -145.29(8) . . . . ?
C1 N1 C19 C20 -139.58(11) . . . . ?
Fe1 N1 C19 C20 29.79(13) . . . . ?
C14 C15 C20 C19 -178.54(10) . . . . ?
C16 C15 C20 C19 0.40(15) . . . . ?
C14 C15 C20 C11 0.36(15) . . . . ?
C16 C15 C20 C11 179.31(10) . . . . ?
C18 C19 C20 C15 -2.00(15) . . . . ?
N1 C19 C20 C15 -177.00(9) . . . . ?
C18 C19 C20 C11 179.19(10) . . . . ?
N1 C19 C20 C11 4.20(16) . . . . ?
C12 C11 C20 C15 -0.22(14) . . . . ?
N4 C11 C20 C15 175.06(9) . . . . ?
C12 C11 C20 C19 178.58(10) . . . . ?
N4 C11 C20 C19 -6.14(16) . . . . ?
