#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:15:45 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261678 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/60/7706004.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_7706004
loop_
_publ_author_name
'Rajnák, Cyril'
'Mičová, Romana'
'Moncoľ, Ján'
'Dlháň, Ľubor'
'Krüger, Christoph'
'Renz, Franz'
'Boča, Roman'
_publ_section_title
;
 Spin-crossover in an iron(III) complex showing a broad thermal
 hysteresis.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              472
_journal_page_last               475
_journal_paper_doi               10.1039/d0dt03610b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C20 H17 Cl4 Fe N4 O2 Se'
_chemical_formula_sum            'C20 H17 Cl4 Fe N4 O2 Se'
_chemical_formula_weight         621.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-10-07 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.222(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3908(2)
_cell_length_b                   22.2708(6)
_cell_length_c                   12.6870(4)
_cell_measurement_reflns_used    36882
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      71.96
_cell_measurement_theta_min      3.97
_cell_volume                     2307.97(11)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_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 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            35730
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         5.349
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    11.537
_exptl_absorpt_correction_T_max  0.3597
_exptl_absorpt_correction_T_min  0.0746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1236
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.499
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0670
_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)+(0.1308P)²+4.7807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3360
_reflns_number_total             4057
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03610b2.cif
_cod_data_source_block           1d_LS
_cod_depositor_comments
'Adding full bibliography for 7706002--7706004.cif.'
_cod_database_code               7706004
_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_max   0.655
_shelx_estimated_absorpt_t_min   0.338
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C13(H13), C15(H15), C17(H17)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Se1 Se 0.47822(9) 0.69518(3) 0.40650(6) 0.0415(3) Uani 1 1 d . . . . .
Fe1 Fe 0.51222(10) 0.59134(4) 0.73910(7) 0.0236(3) Uani 1 1 d . . . . .
Cl1 Cl 0.00286(17) 0.57490(6) 0.49381(11) 0.0311(3) Uani 1 1 d . . . . .
Cl2 Cl -0.1482(2) 0.80153(7) 0.58137(15) 0.0467(4) Uani 1 1 d . . . . .
Cl3 Cl 0.25841(16) 0.55312(6) 1.01875(11) 0.0290(3) Uani 1 1 d . . . . .
Cl4 Cl 0.01117(18) 0.34826(7) 0.82232(13) 0.0383(4) Uani 1 1 d . . . . .
O1 O 0.2897(5) 0.59276(16) 0.6642(3) 0.0257(8) Uani 1 1 d . . . . .
O2 O 0.4599(4) 0.55373(16) 0.8604(3) 0.0255(8) Uani 1 1 d . . . . .
N1 N 0.5000(5) 0.6662(2) 0.8132(4) 0.0247(10) Uani 1 1 d . . . . .
N2 N 0.7488(6) 0.5921(2) 0.8177(4) 0.0274(10) Uani 1 1 d . . . . .
H2 H 0.758732 0.564219 0.880566 0.033 Uiso 1 1 calc R U . . .
N3 N 0.5402(6) 0.5121(2) 0.6774(4) 0.0267(10) Uani 1 1 d . . . . .
N4 N 0.5624(6) 0.6342(2) 0.6163(4) 0.0309(11) Uani 1 1 d . . . . .
C1 C 0.2008(7) 0.6414(2) 0.6487(4) 0.0255(12) Uani 1 1 d . . . . .
C2 C 0.0534(7) 0.6406(2) 0.5667(5) 0.0254(11) Uani 1 1 d . . . . .
C3 C -0.0534(7) 0.6887(3) 0.5463(5) 0.0296(12) Uani 1 1 d . . . . .
H3 H -0.151906 0.686063 0.491869 0.035 Uiso 1 1 calc R U . . .
C4 C -0.0142(8) 0.7409(3) 0.6067(5) 0.0326(13) Uani 1 1 d . . . . .
C5 C 0.1282(7) 0.7451(2) 0.6844(5) 0.0308(13) Uani 1 1 d . . . . .
H5 H 0.154205 0.781502 0.723593 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2373(7) 0.6958(2) 0.7073(5) 0.0258(12) Uani 1 1 d . . . . .
C7 C 0.3824(7) 0.7040(2) 0.7919(5) 0.0269(12) Uani 1 1 d . . . . .
H7 H 0.391274 0.739473 0.834305 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6427(7) 0.6763(3) 0.9024(5) 0.0311(13) Uani 1 1 d . . . . .
H8A H 0.630679 0.654165 0.967836 0.037 Uiso 1 1 calc R U . . .
H8B H 0.655076 0.719551 0.920063 0.037 Uiso 1 1 calc R U . . .
C9 C 0.7894(7) 0.6535(3) 0.8642(5) 0.0322(13) Uani 1 1 d . . . . .
H9A H 0.814519 0.680751 0.808572 0.039 Uiso 1 1 calc R U . . .
H9B H 0.886324 0.651633 0.925667 0.039 Uiso 1 1 calc R U . . .
C10 C 0.8706(7) 0.5719(3) 0.7572(5) 0.0313(13) Uani 1 1 d . . . . .
H10A H 0.980613 0.572344 0.806599 0.038 Uiso 1 1 calc R U . . .
H10B H 0.871903 0.600857 0.698110 0.038 Uiso 1 1 calc R U . . .
C11 C 0.8376(7) 0.5096(3) 0.7089(5) 0.0318(13) Uani 1 1 d . . . . .
H11A H 0.835722 0.480841 0.768030 0.038 Uiso 1 1 calc R U . . .
H11B H 0.929229 0.498149 0.675821 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6784(7) 0.5039(3) 0.6239(5) 0.0296(12) Uani 1 1 d . . . . .
H12A H 0.673609 0.534731 0.567065 0.036 Uiso 1 1 calc R U . . .
H12B H 0.671700 0.463812 0.589457 0.036 Uiso 1 1 calc R U . . .
C13 C 0.4628(7) 0.4653(3) 0.6945(4) 0.0273(12) Uani 1 1 d . . . . .
H13 H 0.479334 0.429343 0.658143 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3504(7) 0.4636(2) 0.7665(4) 0.0266(12) Uani 1 1 d . . . . .
C15 C 0.2481(7) 0.4129(2) 0.7608(5) 0.0271(12) Uani 1 1 d . . . . .
H15 H 0.248691 0.382519 0.708364 0.033 Uiso 1 1 calc R U . . .
C16 C 0.1471(7) 0.4080(2) 0.8320(5) 0.0275(12) Uani 1 1 d . . . . .
C17 C 0.1500(7) 0.4514(2) 0.9119(5) 0.0272(12) Uani 1 1 d . . . . .
H17 H 0.079374 0.448026 0.960459 0.033 Uiso 1 1 calc R U . . .
C18 C 0.2567(7) 0.4990(2) 0.9195(5) 0.0241(11) Uani 1 1 d . . . . .
C19 C 0.3592(6) 0.5076(2) 0.8469(4) 0.0240(11) Uani 1 1 d . . . . .
C20 C 0.5292(7) 0.6586(3) 0.5364(5) 0.0321(13) 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 0.0181 0.0091 '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'
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'
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'
Se Se -0.7943 1.1372 '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
O1 Fe1 N1 94.25(18) . . ?
O1 Fe1 N2 178.48(18) . . ?
O1 Fe1 N3 90.51(18) . . ?
O1 Fe1 N4 87.65(19) . . ?
O2 Fe1 O1 91.73(17) . . ?
O2 Fe1 N1 86.43(18) . . ?
O2 Fe1 N2 89.26(18) . . ?
O2 Fe1 N3 89.86(18) . . ?
O2 Fe1 N4 177.0(2) . . ?
N1 Fe1 N2 84.7(2) . . ?
N1 Fe1 N3 174.0(2) . . ?
N1 Fe1 N4 90.7(2) . . ?
N3 Fe1 N2 90.6(2) . . ?
N4 Fe1 N2 91.3(2) . . ?
N4 Fe1 N3 93.1(2) . . ?
C1 O1 Fe1 123.7(3) . . ?
C19 O2 Fe1 120.1(3) . . ?
C7 N1 Fe1 126.2(4) . . ?
C7 N1 C8 121.2(5) . . ?
C8 N1 Fe1 112.6(4) . . ?
Fe1 N2 H2 106.4 . . ?
C9 N2 Fe1 108.3(3) . . ?
C9 N2 H2 106.4 . . ?
C10 N2 Fe1 117.4(4) . . ?
C10 N2 H2 106.4 . . ?
C10 N2 C9 111.1(5) . . ?
C12 N3 Fe1 118.0(4) . . ?
C13 N3 Fe1 123.7(4) . . ?
C13 N3 C12 117.4(5) . . ?
C20 N4 Fe1 154.0(5) . . ?
O1 C1 C2 118.2(5) . . ?
O1 C1 C6 125.6(5) . . ?
C6 C1 C2 116.2(5) . . ?
C1 C2 Cl1 117.8(4) . . ?
C3 C2 Cl1 119.0(4) . . ?
C3 C2 C1 123.1(5) . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.9(6) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 Cl2 119.1(5) . . ?
C5 C4 Cl2 120.1(5) . . ?
C5 C4 C3 120.8(5) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(5) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C7 123.0(5) . . ?
C5 C6 C1 120.2(5) . . ?
C5 C6 C7 116.8(5) . . ?
N1 C7 C6 123.7(5) . . ?
N1 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
N1 C8 H8A 110.4 . . ?
N1 C8 H8B 110.4 . . ?
N1 C8 C9 106.5(5) . . ?
H8A C8 H8B 108.6 . . ?
C9 C8 H8A 110.4 . . ?
C9 C8 H8B 110.4 . . ?
N2 C9 C8 107.7(5) . . ?
N2 C9 H9A 110.2 . . ?
N2 C9 H9B 110.2 . . ?
C8 C9 H9A 110.2 . . ?
C8 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
N2 C10 H10A 108.8 . . ?
N2 C10 H10B 108.8 . . ?
N2 C10 C11 113.8(5) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
C10 C11 C12 114.5(5) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
N3 C12 C11 108.5(4) . . ?
N3 C12 H12A 110.0 . . ?
N3 C12 H12B 110.0 . . ?
C11 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
N3 C13 H13 118.1 . . ?
N3 C13 C14 123.9(5) . . ?
C14 C13 H13 118.1 . . ?
C15 C14 C13 117.6(5) . . ?
C19 C14 C13 120.2(5) . . ?
C19 C14 C15 121.8(5) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(5) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 Cl4 120.4(5) . . ?
C15 C16 C17 120.7(5) . . ?
C17 C16 Cl4 118.8(4) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.1(5) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 Cl3 118.8(4) . . ?
C17 C18 C19 122.9(5) . . ?
C19 C18 Cl3 118.2(4) . . ?
O2 C19 C14 124.4(5) . . ?
O2 C19 C18 119.4(5) . . ?
C14 C19 C18 116.1(5) . . ?
N4 C20 Se1 177.9(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
Se1 C20 1.800(6) . ?
Fe1 O1 1.892(4) . ?
Fe1 O2 1.890(4) . ?
Fe1 N1 1.927(4) . ?
Fe1 N2 2.008(5) . ?
Fe1 N3 1.966(5) . ?
Fe1 N4 1.954(5) . ?
Cl1 C2 1.731(6) . ?
Cl2 C4 1.740(6) . ?
Cl3 C18 1.740(5) . ?
Cl4 C16 1.739(5) . ?
O1 C1 1.304(7) . ?
O2 C19 1.315(7) . ?
N1 C7 1.278(8) . ?
N1 C8 1.465(7) . ?
N2 H2 1.0000 . ?
N2 C9 1.496(7) . ?
N2 C10 1.482(7) . ?
N3 C12 1.483(7) . ?
N3 C13 1.273(8) . ?
N4 C20 1.128(8) . ?
C1 C2 1.422(8) . ?
C1 C6 1.418(8) . ?
C2 C3 1.382(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(9) . ?
C4 C5 1.367(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.417(8) . ?
C6 C7 1.439(8) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.510(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.516(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.518(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C14 1.456(8) . ?
C14 C15 1.409(8) . ?
C14 C19 1.405(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(9) . ?
C16 C17 1.396(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(8) . ?
C18 C19 1.410(8) . ?
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
Fe1 O1 C1 C2 162.2(4) . . . . ?
Fe1 O1 C1 C6 -18.1(7) . . . . ?
Fe1 O2 C19 C14 35.4(7) . . . . ?
Fe1 O2 C19 C18 -147.6(4) . . . . ?
Fe1 N1 C7 C6 0.3(8) . . . . ?
Fe1 N1 C8 C9 38.4(5) . . . . ?
Fe1 N2 C9 C8 37.3(5) . . . . ?
Fe1 N2 C10 C11 -55.2(6) . . . . ?
Fe1 N3 C12 C11 65.9(5) . . . . ?
Fe1 N3 C13 C14 -3.5(8) . . . . ?
Cl1 C2 C3 C4 178.5(4) . . . . ?
Cl2 C4 C5 C6 179.0(4) . . . . ?
Cl3 C18 C19 O2 4.4(7) . . . . ?
Cl3 C18 C19 C14 -178.4(4) . . . . ?
Cl4 C16 C17 C18 -179.6(4) . . . . ?
O1 Fe1 O2 C19 46.2(4) . . . . ?
O1 C1 C2 Cl1 0.2(7) . . . . ?
O1 C1 C2 C3 177.3(5) . . . . ?
O1 C1 C6 C5 -178.4(5) . . . . ?
O1 C1 C6 C7 1.0(9) . . . . ?
O2 Fe1 O1 C1 106.9(4) . . . . ?
N1 Fe1 O1 C1 20.4(4) . . . . ?
N1 Fe1 O2 C19 140.4(4) . . . . ?
N1 C8 C9 N2 -48.6(6) . . . . ?
N2 Fe1 O2 C19 -134.9(4) . . . . ?
N2 C10 C11 C12 63.4(7) . . . . ?
N3 Fe1 O1 C1 -163.2(4) . . . . ?
N3 Fe1 O2 C19 -44.3(4) . . . . ?
N3 C13 C14 C15 167.0(5) . . . . ?
N3 C13 C14 C19 -20.3(8) . . . . ?
N4 Fe1 O1 C1 -70.2(4) . . . . ?
C1 C2 C3 C4 1.4(8) . . . . ?
C1 C6 C7 N1 8.6(9) . . . . ?
C2 C1 C6 C5 1.3(8) . . . . ?
C2 C1 C6 C7 -179.3(5) . . . . ?
C2 C3 C4 Cl2 -180.0(4) . . . . ?
C2 C3 C4 C5 0.6(9) . . . . ?
C3 C4 C5 C6 -1.7(9) . . . . ?
C4 C5 C6 C1 0.7(9) . . . . ?
C4 C5 C6 C7 -178.8(5) . . . . ?
C5 C6 C7 N1 -171.9(5) . . . . ?
C6 C1 C2 Cl1 -179.5(4) . . . . ?
C6 C1 C2 C3 -2.3(8) . . . . ?
C7 N1 C8 C9 -142.8(5) . . . . ?
C8 N1 C7 C6 -178.3(5) . . . . ?
C9 N2 C10 C11 179.3(5) . . . . ?
C10 N2 C9 C8 167.7(5) . . . . ?
C10 C11 C12 N3 -66.8(6) . . . . ?
C12 N3 C13 C14 165.6(5) . . . . ?
C13 N3 C12 C11 -103.9(6) . . . . ?
C13 C14 C15 C16 176.2(5) . . . . ?
C13 C14 C19 O2 3.1(8) . . . . ?
C13 C14 C19 C18 -174.0(5) . . . . ?
C14 C15 C16 Cl4 176.5(4) . . . . ?
C14 C15 C16 C17 -2.5(8) . . . . ?
C15 C14 C19 O2 175.5(5) . . . . ?
C15 C14 C19 C18 -1.6(8) . . . . ?
C15 C16 C17 C18 -0.6(8) . . . . ?
C16 C17 C18 Cl3 179.5(4) . . . . ?
C16 C17 C18 C19 2.8(8) . . . . ?
C17 C18 C19 O2 -178.9(5) . . . . ?
C17 C18 C19 C14 -1.7(8) . . . . ?
C19 C14 C15 C16 3.6(8) . . . . ?
