#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:51:51 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302694 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/94/7719411.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_7719411
loop_
_publ_author_name
'Kelly, Conor T.'
'Cuza, Emmelyne'
'Pasquetti, Eoin'
'Quinn, Niall'
'Griffin, Michael'
'Nockemann, Peter'
'Müller-Bunz, Helge'
'Bruno-Colmenarez, Julia'
'Felton, Solveig'
'Lada, Zoi G.'
'Morgan, Grace G.'
_publ_section_title
;
 Symmetric and asymmetric ligands for FeIII spin crossover -
 the influence of the C₂ axis.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14522
_journal_page_last               14532
_journal_paper_doi               10.1039/d5dt01833a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C21 H24 Cl2 Fe N4 O2, Cl O4'
_chemical_formula_sum            'C21 H24 Cl3 Fe N4 O6'
_chemical_formula_weight         590.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-05-23
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-06-26 deposited with the CCDC.	2025-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.3660(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.27495(6)
_cell_length_b                   20.54207(13)
_cell_length_c                   14.38040(9)
_cell_measurement_reflns_used    21921
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.6820
_cell_measurement_theta_min      4.2830
_cell_volume                     2443.75(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3218
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -63.00   1.00    1.00    --  -42.23-147.00-166.00   52
  2  ω   -102.00 -16.00   1.00    1.00    --  -42.23 147.00-116.00   86
  3  ω    -87.00  -5.00   1.00    1.00    --  -42.23 124.00  77.00   82
  4  ω     26.00  96.00   1.00    1.00    --   42.23-124.00  -1.00   70
  5  ω     38.00 112.00   1.00    1.00    --   42.23-147.00-166.00   74
  6  ω     39.00 128.00   1.00    1.00    --  112.00-147.00-166.00   89
  7  ω     41.00 111.00   1.00    1.00    --  112.00-124.00  -1.00   70
  8  ω     98.00 178.00   1.00    1.00    --  112.00 124.00  77.00   80
  9  ω     85.00 168.00   1.00    1.00    --  112.00 147.00-116.00   83
 10  ω    -67.00  32.00   1.00    1.00    --  -42.23  37.00   0.00   99
 11  ω    -87.00  -6.00   1.00    1.00    --  -42.23 125.00 -60.00   81
 12  ω   -117.00 -18.00   1.00    1.00    --  -42.23 -37.00 150.00   99
 13  ω      8.00  42.00   1.00    1.00    --   42.23  82.00-109.18   34
 14  ω     18.00 117.00   1.00    1.00    --   42.23  37.00  90.00   99
 15  ω      9.00  42.00   1.00    1.00    --   42.23  79.00  42.30   33
 16  ω     39.00 109.00   1.00    1.00    --  112.00-111.00  60.00   70
 17  ω    104.00 178.00   1.00    1.00    --  112.00 111.00-120.00   74
 18  ω    103.00 178.00   1.00    1.00    --  112.00  77.00-150.00   75
 19  ω     39.00 109.00   1.00    1.00    --  112.00-111.00-150.00   70
 20  ω     39.00 109.00   1.00    1.00    --  112.00-111.00 120.00   70
 21  ω     39.00 109.00   1.00    1.00    --  112.00-111.00 -60.00   70
 22  ω     39.00 138.00   1.00    1.00    --  112.00 -45.00 -90.00   99
 23  ω     29.00 107.00   1.00    1.00    --  112.00 -94.00 -30.00   78
 24  ω     39.00 109.00   1.00    1.00    --  112.00-111.00-180.00   70
 25  ω     36.00 140.00   1.00    1.00    --  112.00 -30.00 120.00  104
 26  ω    104.00 178.00   1.00    1.00    --  112.00 111.00  60.00   74
 27  ω     40.00 141.00   1.00    1.00    --  112.00 -61.00 -30.00  101
 28  ω     39.00 109.00   1.00    1.00    --  112.00-111.00  90.00   70
 29  ω     39.00 109.00   1.00    1.00    --  112.00-111.00-120.00   70
 30  ω     86.00 178.00   1.00    1.00    --  112.00  45.00 -60.00   92
 31  ω     40.00 141.00   1.00    1.00    --  112.00 -61.00 150.00  101
 32  ω    103.00 178.00   1.00    1.00    --  112.00  77.00 150.00   75
 33  ω     83.00 178.00   1.00    1.00    --  112.00  61.00-120.00   95
 34  ω    103.00 178.00   1.00    1.00    --  112.00  77.00  30.00   75
 35  ω    103.00 178.00   1.00    1.00    --  112.00  77.00 -30.00   75
 36  ω   -114.00 -14.00   1.00    1.00    --  -42.23 -57.00 -90.00  100
 37  ω   -114.00 -14.00   1.00    1.00    --  -42.23 -57.00   0.00  100
 38  ω    -67.00  32.00   1.00    1.00    --  -42.23  37.00-120.00   99
 39  ω   -114.00 -14.00   1.00    1.00    --  -42.23 -57.00  90.00  100
 40  ω    -32.00  67.00   1.00    1.00    --   42.23 -37.00   0.00   99
 41  ω      9.00  42.00   1.00    1.00    --   42.23  80.00 -28.43   33
 42  ω      9.00  42.00   1.00    1.00    --   42.23  80.00 -58.77   33
 43  ω      8.00  42.00   1.00    1.00    --   42.23  82.00 167.84   34
 44  ω      8.00  34.00   1.00    1.00    --   42.23  83.00 138.88   26
 45  ω     86.00 176.00   1.00    1.00    --  112.00  45.00  60.00   90
 46  ω     83.00 178.00   1.00    1.00    --  112.00  61.00-180.00   95
 47  ω     83.00 178.00   1.00    1.00    --  112.00  61.00   0.00   95
 48  ω     84.00 178.00   1.00    1.00    --  112.00  30.00 120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27823
_diffrn_reflns_point_group_measured_fraction_full 0.886
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.827
_diffrn_reflns_theta_min         3.753
_exptl_absorpt_coefficient_mu    8.371
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 1836 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4493
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0223
_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)+(0.0368P)²+1.3558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0579
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    0.772
_reflns_Friedel_fraction_max     0.741
_reflns_number_gt                4455
_reflns_number_total             4493
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01833a2.cif
_cod_data_source_block           2-2a_mor1936
_cod_depositor_comments
'Adding full bibliography for 7719387--7719420.cif.'
_cod_database_code               7719411
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         CNOClFe
_chemical_oxdiff_usercomment     'Conor, CK-557-1'
_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.
;
_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), N3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C8(H8A,H8B), C9(H9A,H9B), C13(H13A,H13B), C11(H11A,H11B),
 C12(H12A,H12B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C7(H7), C2(H2A), C19(H19), C20(H20), C15(H15), C3(H3A), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.102
_oxdiff_exptl_absorpt_empirical_full_min 0.684
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -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 0.55282(4) 0.64563(2) 0.47292(3) 0.01186(9) Uani 1 1 d . . . . .
Cl3 Cl 0.83832(7) 0.67470(3) 0.79211(5) 0.01823(13) Uani 1 1 d . . . . .
Cl2 Cl 0.41639(9) 0.54215(3) 0.94264(5) 0.02974(17) Uani 1 1 d . . . . .
Cl1 Cl 0.02879(8) 0.60580(4) 0.05847(5) 0.02831(16) Uani 1 1 d . . . . .
O1 O 0.5144(2) 0.59610(9) 0.36143(14) 0.0183(4) Uani 1 1 d . . . . .
O2 O 0.3764(2) 0.62383(8) 0.55220(13) 0.0149(4) Uani 1 1 d . . . . .
O5 O 0.9729(3) 0.71868(12) 0.8068(2) 0.0390(6) Uani 1 1 d . . . . .
N1 N 0.4122(3) 0.72005(10) 0.41031(16) 0.0143(4) Uani 1 1 d . . . . .
O3 O 0.8623(3) 0.63702(11) 0.70976(16) 0.0290(5) Uani 1 1 d . . . . .
O4 O 0.6917(2) 0.71300(11) 0.78080(15) 0.0274(5) Uani 1 1 d . . . . .
O6 O 0.8239(3) 0.63288(12) 0.87074(16) 0.0368(6) Uani 1 1 d . . . . .
N2 N 0.5979(3) 0.72766(10) 0.56944(16) 0.0156(4) Uani 1 1 d . . . . .
H2 H 0.605650 0.709953 0.634165 0.019 Uiso 1 1 calc R U . . .
N3 N 0.7882(3) 0.68031(11) 0.43191(16) 0.0175(4) Uani 1 1 d . . . . .
H3 H 0.766198 0.713894 0.382892 0.021 Uiso 1 1 calc R U . . .
N4 N 0.6783(3) 0.56696(10) 0.53345(16) 0.0143(4) Uani 1 1 d . . . . .
C17 C 0.5285(3) 0.54904(12) 0.76838(19) 0.0168(5) Uani 1 1 d . . . . .
H17 H 0.617579 0.524263 0.791640 0.020 Uiso 1 1 calc R U . . .
C21 C 0.3897(3) 0.60560(11) 0.64049(18) 0.0134(5) Uani 1 1 d . . . . .
C1 C 0.4044(3) 0.60037(12) 0.29469(18) 0.0142(5) Uani 1 1 d . . . . .
C7 C 0.3193(3) 0.71380(12) 0.33794(19) 0.0150(5) Uani 1 1 d . . . . .
H7 H 0.254111 0.750104 0.320655 0.018 Uiso 1 1 calc R U . . .
C2 C 0.3815(3) 0.54713(13) 0.23291(19) 0.0180(5) Uani 1 1 d . . . . .
H2A H 0.447151 0.509479 0.240667 0.022 Uiso 1 1 calc R U . . .
C14 C 0.8013(3) 0.53277(12) 0.47887(19) 0.0167(5) Uani 1 1 d . . . . .
H14A H 0.749024 0.515299 0.421464 0.020 Uiso 1 1 calc R U . . .
H14B H 0.843205 0.495377 0.515567 0.020 Uiso 1 1 calc R U . . .
C16 C 0.5235(3) 0.56880(11) 0.67501(19) 0.0144(5) Uani 1 1 d . . . . .
C6 C 0.3056(3) 0.65586(12) 0.28043(18) 0.0141(5) Uani 1 1 d . . . . .
C19 C 0.2713(3) 0.60038(12) 0.7932(2) 0.0184(5) Uani 1 1 d . . . . .
H19 H 0.185703 0.610666 0.833544 0.022 Uiso 1 1 calc R U . . .
C20 C 0.2640(3) 0.62003(12) 0.7016(2) 0.0165(5) Uani 1 1 d . . . . .
H20 H 0.172536 0.643745 0.679179 0.020 Uiso 1 1 calc R U . . .
C15 C 0.6524(3) 0.54640(12) 0.61612(19) 0.0153(5) Uani 1 1 d . . . . .
H15 H 0.723151 0.513941 0.640696 0.018 Uiso 1 1 calc R U . . .
C8 C 0.4114(3) 0.78266(12) 0.45953(19) 0.0191(5) Uani 1 1 d . . . . .
H8A H 0.303424 0.803151 0.453074 0.023 Uiso 1 1 calc R U . . .
H8B H 0.491936 0.812436 0.432655 0.023 Uiso 1 1 calc R U . . .
C18 C 0.4050(3) 0.56531(12) 0.82656(19) 0.0189(5) Uani 1 1 d . . . . .
C3 C 0.2677(3) 0.54856(13) 0.16260(19) 0.0189(5) Uani 1 1 d . . . . .
H3A H 0.254611 0.512173 0.122349 0.023 Uiso 1 1 calc R U . . .
C9 C 0.4528(3) 0.77034(12) 0.56214(19) 0.0184(5) Uani 1 1 d . . . . .
H9A H 0.474741 0.812192 0.594154 0.022 Uiso 1 1 calc R U . . .
H9B H 0.360362 0.749098 0.592391 0.022 Uiso 1 1 calc R U . . .
C13 C 0.9425(3) 0.57570(14) 0.4522(2) 0.0218(6) Uani 1 1 d . . . . .
H13A H 0.994056 0.593289 0.509705 0.026 Uiso 1 1 calc R U . . .
H13B H 1.023626 0.548390 0.421019 0.026 Uiso 1 1 calc R U . . .
C5 C 0.1899(3) 0.65654(12) 0.2075(2) 0.0162(5) Uani 1 1 d . . . . .
H5 H 0.124310 0.694007 0.197919 0.019 Uiso 1 1 calc R U . . .
C11 C 0.8695(3) 0.71558(14) 0.5100(2) 0.0222(6) Uani 1 1 d . . . . .
H11A H 0.964869 0.739358 0.487309 0.027 Uiso 1 1 calc R U . . .
H11B H 0.906594 0.684317 0.558343 0.027 Uiso 1 1 calc R U . . .
C12 C 0.8977(3) 0.63201(14) 0.3887(2) 0.0226(6) Uani 1 1 d . . . . .
H12A H 0.997835 0.654447 0.370251 0.027 Uiso 1 1 calc R U . . .
H12B H 0.844412 0.614644 0.331568 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1704(3) 0.60373(14) 0.14991(19) 0.0190(5) Uani 1 1 d . . . . .
C10 C 0.7499(3) 0.76308(13) 0.5505(2) 0.0207(6) Uani 1 1 d . . . . .
H10A H 0.795034 0.782009 0.608852 0.025 Uiso 1 1 calc R U . . .
H10B H 0.728036 0.798971 0.505998 0.025 Uiso 1 1 calc R U . . .
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'
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 O2 104.96(8) . . ?
O1 Fe1 N1 87.07(8) . . ?
O1 Fe1 N2 162.08(8) . . ?
O1 Fe1 N3 94.54(9) . . ?
O1 Fe1 N4 90.50(8) . . ?
O2 Fe1 N1 90.17(8) . . ?
O2 Fe1 N2 85.67(8) . . ?
O2 Fe1 N3 159.31(9) . . ?
O2 Fe1 N4 87.14(8) . . ?
N1 Fe1 N2 78.38(8) . . ?
N1 Fe1 N3 97.79(9) . . ?
N3 Fe1 N2 77.35(9) . . ?
N4 Fe1 N1 175.80(9) . . ?
N4 Fe1 N2 104.61(8) . . ?
N4 Fe1 N3 85.81(8) . . ?
O5 Cl3 O4 108.44(14) . . ?
O3 Cl3 O5 109.71(14) . . ?
O3 Cl3 O4 109.38(14) . . ?
O6 Cl3 O5 109.82(17) . . ?
O6 Cl3 O3 110.22(14) . . ?
O6 Cl3 O4 109.24(15) . . ?
C1 O1 Fe1 132.46(16) . . ?
C21 O2 Fe1 125.82(16) . . ?
C7 N1 Fe1 125.88(17) . . ?
C7 N1 C8 117.9(2) . . ?
C8 N1 Fe1 115.97(16) . . ?
Fe1 N2 H2 108.3 . . ?
C9 N2 Fe1 106.32(15) . . ?
C9 N2 H2 108.3 . . ?
C10 N2 Fe1 112.95(16) . . ?
C10 N2 H2 108.3 . . ?
C10 N2 C9 112.6(2) . . ?
Fe1 N3 H3 105.6 . . ?
C11 N3 Fe1 110.38(17) . . ?
C11 N3 H3 105.6 . . ?
C11 N3 C12 111.8(2) . . ?
C12 N3 Fe1 116.98(17) . . ?
C12 N3 H3 105.6 . . ?
C14 N4 Fe1 119.07(17) . . ?
C15 N4 Fe1 123.03(17) . . ?
C15 N4 C14 117.9(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.4(2) . . ?
O2 C21 C16 122.1(2) . . ?
O2 C21 C20 119.5(2) . . ?
C20 C21 C16 118.4(2) . . ?
O1 C1 C2 119.1(2) . . ?
O1 C1 C6 123.3(2) . . ?
C6 C1 C2 117.5(2) . . ?
N1 C7 H7 117.3 . . ?
N1 C7 C6 125.5(2) . . ?
C6 C7 H7 117.3 . . ?
C1 C2 H2A 119.1 . . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 H2A 119.1 . . ?
N4 C14 H14A 108.8 . . ?
N4 C14 H14B 108.8 . . ?
N4 C14 C13 113.7(2) . . ?
H14A C14 H14B 107.7 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C17 C16 C21 119.6(2) . . ?
C17 C16 C15 117.5(2) . . ?
C21 C16 C15 122.8(2) . . ?
C1 C6 C7 122.7(2) . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 C7 117.4(2) . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.7(2) . . ?
C18 C19 H19 120.1 . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.2(2) . . ?
C19 C20 H20 119.4 . . ?
N4 C15 C16 125.2(2) . . ?
N4 C15 H15 117.4 . . ?
C16 C15 H15 117.4 . . ?
N1 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
N1 C8 C9 108.5(2) . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
C17 C18 Cl2 119.6(2) . . ?
C17 C18 C19 120.7(3) . . ?
C19 C18 Cl2 119.7(2) . . ?
C2 C3 H3A 120.0 . . ?
C2 C3 C4 119.9(2) . . ?
C4 C3 H3A 120.0 . . ?
N2 C9 C8 109.1(2) . . ?
N2 C9 H9A 109.9 . . ?
N2 C9 H9B 109.9 . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C12 C13 C14 114.6(2) . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
N3 C11 H11A 110.0 . . ?
N3 C11 H11B 110.0 . . ?
N3 C11 C10 108.5(2) . . ?
H11A C11 H11B 108.4 . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
N3 C12 C13 113.6(2) . . ?
N3 C12 H12A 108.8 . . ?
N3 C12 H12B 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C3 C4 Cl1 119.5(2) . . ?
C5 C4 Cl1 120.3(2) . . ?
C5 C4 C3 120.2(2) . . ?
N2 C10 C11 108.6(2) . . ?
N2 C10 H10A 110.0 . . ?
N2 C10 H10B 110.0 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
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 O1 1.9190(19) . ?
Fe1 O2 1.9266(18) . ?
Fe1 N1 2.110(2) . ?
Fe1 N2 2.209(2) . ?
Fe1 N3 2.169(2) . ?
Fe1 N4 2.099(2) . ?
Cl3 O5 1.445(2) . ?
Cl3 O3 1.432(2) . ?
Cl3 O4 1.452(2) . ?
Cl3 O6 1.427(2) . ?
Cl2 C18 1.736(3) . ?
Cl1 C4 1.741(3) . ?
O1 C1 1.310(3) . ?
O2 C21 1.326(3) . ?
N1 C7 1.286(4) . ?
N1 C8 1.468(3) . ?
N2 H2 1.0000 . ?
N2 C9 1.489(3) . ?
N2 C10 1.484(3) . ?
N3 H3 1.0000 . ?
N3 C11 1.484(4) . ?
N3 C12 1.489(3) . ?
N4 C14 1.477(3) . ?
N4 C15 1.284(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.402(4) . ?
C17 C18 1.377(4) . ?
C21 C16 1.421(3) . ?
C21 C20 1.409(3) . ?
C1 C2 1.419(3) . ?
C1 C6 1.415(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.452(4) . ?
C2 H2A 0.9500 . ?
C2 C3 1.366(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.521(4) . ?
C16 C15 1.452(3) . ?
C6 C5 1.403(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(4) . ?
C19 C18 1.396(4) . ?
C20 H20 0.9500 . ?
C15 H15 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.528(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.400(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.514(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.372(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.516(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
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 -164.20(19) . . . . ?
Fe1 O1 C1 C6 15.8(4) . . . . ?
Fe1 O2 C21 C16 -33.0(3) . . . . ?
Fe1 O2 C21 C20 150.33(18) . . . . ?
Fe1 N1 C7 C6 -6.3(4) . . . . ?
Fe1 N1 C8 C9 -23.9(3) . . . . ?
Fe1 N2 C9 C8 -48.3(2) . . . . ?
Fe1 N2 C10 C11 -30.2(3) . . . . ?
Fe1 N3 C11 C10 -47.4(2) . . . . ?
Fe1 N3 C12 C13 -61.6(3) . . . . ?
Fe1 N4 C14 C13 62.4(3) . . . . ?
Fe1 N4 C15 C16 7.2(4) . . . . ?
O1 C1 C2 C3 179.4(2) . . . . ?
O1 C1 C6 C7 1.1(4) . . . . ?
O1 C1 C6 C5 -179.7(2) . . . . ?
O2 C21 C16 C17 -177.9(2) . . . . ?
O2 C21 C16 C15 -2.3(4) . . . . ?
O2 C21 C20 C19 178.2(2) . . . . ?
N1 C7 C6 C1 -4.8(4) . . . . ?
N1 C7 C6 C5 176.0(3) . . . . ?
N1 C8 C9 N2 48.1(3) . . . . ?
N3 C11 C10 N2 50.5(3) . . . . ?
N4 C14 C13 C12 -63.4(3) . . . . ?
C17 C16 C15 N4 -169.9(2) . . . . ?
C21 C16 C15 N4 14.4(4) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C1 C6 C5 C4 0.4(4) . . . . ?
C7 N1 C8 C9 151.0(2) . . . . ?
C7 C6 C5 C4 179.7(2) . . . . ?
C2 C1 C6 C7 -178.9(2) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
C2 C3 C4 Cl1 178.6(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C14 N4 C15 C16 -172.1(2) . . . . ?
C14 C13 C12 N3 64.1(3) . . . . ?
C16 C17 C18 Cl2 -178.30(19) . . . . ?
C16 C17 C18 C19 1.5(4) . . . . ?
C16 C21 C20 C19 1.4(4) . . . . ?
C6 C1 C2 C3 -0.6(4) . . . . ?
C6 C5 C4 Cl1 -178.9(2) . . . . ?
C6 C5 C4 C3 -0.8(4) . . . . ?
C20 C21 C16 C17 -1.2(3) . . . . ?
C20 C21 C16 C15 174.4(2) . . . . ?
C20 C19 C18 Cl2 178.5(2) . . . . ?
C20 C19 C18 C17 -1.2(4) . . . . ?
C15 N4 C14 C13 -118.2(3) . . . . ?
C8 N1 C7 C6 179.4(2) . . . . ?
C18 C17 C16 C21 -0.3(4) . . . . ?
C18 C17 C16 C15 -176.1(2) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C9 N2 C10 C11 -150.6(2) . . . . ?
C11 N3 C12 C13 67.0(3) . . . . ?
C12 N3 C11 C10 -179.4(2) . . . . ?
C10 N2 C9 C8 75.9(3) . . . . ?
