#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:08:27 +0200 (lun 05 de jul de 2021) $
#$Revision: 267114 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/28/7242860.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_7242860
loop_
_publ_author_name
'Díaz-Torres, Raúl'
'Echeverría, Jorge'
'Loveday, Oliver'
'Harding, Phimphaka'
'Harding, David J.'
_publ_section_title
;
 Interplay of halogen and hydrogen bonding in a series of heteroleptic
 iron(iii) complexes
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4069
_journal_page_last               4076
_journal_paper_doi               10.1039/D1CE00480H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C23 H13 Cl Fe N3 O5, C H4 O'
_chemical_formula_sum            'C24 H17 Cl Fe N3 O6'
_chemical_formula_weight         534.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-24
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_audit_update_record
;
2021-04-05 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                105.940(2)
_cell_angle_beta                 105.557(2)
_cell_angle_gamma                104.264(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2215(2)
_cell_length_b                   11.9651(3)
_cell_length_c                   12.8982(3)
_cell_measurement_reflns_used    8704
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      67.6030
_cell_measurement_theta_min      3.7890
_cell_volume                     1102.95(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00  -9.00   0.50    1.50    --  -40.91 132.00-141.00  168
  2  ω    -96.00 -13.00   0.50    1.50    --  -40.91 137.00  35.00  166
  3  ω     10.00  94.00   0.50    1.50    --   40.91-132.00 148.00  168
  4  ω     13.00  96.00   0.50    1.50    --   40.91-137.00 -28.00  166
  5  ω     74.00 157.00   0.50    5.50    --   96.59 132.00-141.00  166
  6  ω     34.00 121.00   0.50    5.50    --   96.59-137.00 -28.00  174
  7  ω     34.00 116.00   0.50    5.50    --   96.59-132.00 148.00  164
  8  ω     71.00 157.00   0.50    5.50    --   96.59 137.00  35.00  172
  9  ω   -105.00 -29.00   0.50    1.50    --  -40.91 -37.00 150.00  152
 10  ω    -57.00  22.00   0.50    1.50    --  -40.91  50.00-120.00  158
 11  ω   -109.00 -32.00   0.50    1.50    --  -40.91 -25.00  60.00  154
 12  ω   -105.00 -29.00   0.50    1.50    --  -40.91 -37.00-150.00  152
 13  ω    -50.00  27.00   0.50    1.50    --  -40.91  25.00  60.00  154
 14  ω    -23.00  53.00   0.50    1.50    --   40.91 -37.00 -30.00  152
 15  ω    -13.00  77.00   0.50    1.50    --   40.91-104.00-150.00  180
 16  ω    -32.00  63.00   0.50    1.50    --   40.91 -12.00-150.00  190
 17  ω    -23.00  71.00   0.50    1.50    --   40.91 -91.00   0.00  188
 18  ω     29.00 105.00   0.50    1.50    --   40.91  37.00 150.00  152
 19  ω     32.00 109.00   0.50    5.50    --   96.59-117.00   0.00  154
 20  ω     31.00 124.00   0.50    5.50    --   96.59 -86.00 120.00  186
 21  ω     31.00 106.00   0.50    5.50    --   96.59 -33.00  60.00  150
 22  ω     88.00 157.00   0.50    5.50    --   96.59  25.00 -90.00  138
 23  ω     31.00 124.00   0.50    5.50    --   96.59 -86.00 -60.00  186
 24  ω     83.00 157.00   0.50    5.50    --   96.59  17.00-120.00  148
 25  ω     81.00 157.00   0.50    5.50    --   96.59  50.00 -60.00  152
 26  ω     26.00 110.00   0.50    5.50    --   96.59 -17.00 -60.00  168
 27  ω     81.00 157.00   0.50    5.50    --   96.59 117.00-150.00  152
 28  ω     33.00 115.00   0.50    5.50    --   96.59 -59.00 150.00  164
 29  ω     83.00 157.00   0.50    5.50    --   96.59  77.00 120.00  148
 30  ω     33.00 118.00   0.50    5.50    --   96.59 -68.00 -30.00  170
 31  ω     32.00 109.00   0.50    5.50    --   96.59-117.00  90.00  154
 32  ω     34.00 110.00   0.50    5.50    --   96.59 -42.00 150.00  152
 33  ω     81.00 157.00   0.50    5.50    --   96.59  50.00  90.00  152
 34  ω     31.00 106.00   0.50    5.50    --   96.59 -33.00 120.00  150
 35  ω     31.00 124.00   0.50    5.50    --   96.59 -86.00-180.00  186
 36  ω     84.00 157.00   0.50    5.50    --   96.59  96.00  90.00  146
 37  ω     33.00 118.00   0.50    5.50    --   96.59 -68.00 120.00  170
 38  ω     88.00 157.00   0.50    5.50    --   96.59  25.00-180.00  138
 39  ω     34.00 110.00   0.50    5.50    --   96.59 -42.00 -60.00  152
 40  ω   -104.00 -21.00   0.50    1.50    --  -40.91 -63.00   0.00  166
 41  ω   -104.00 -25.00   0.50    1.50    --  -40.91 -50.00  30.00  158
 42  ω   -104.00 -21.00   0.50    1.50    --  -40.91 -63.00 -60.00  166
 43  ω   -104.00 -21.00   0.50    1.50    --  -40.91 -63.00 150.00  166
 44  ω   -104.00 -21.00   0.50    1.50    --  -40.91 -63.00  90.00  166
 45  ω   -104.00 -21.00   0.50    1.50    --  -40.91 -63.00-150.00  166
 46  ω   -104.00 -21.00   0.50    1.50    --  -40.91 -63.00  30.00  166
 47  ω   -104.00 -21.00   0.50    1.50    --  -40.91 -63.00 -90.00  166
 48  ω   -104.00 -21.00   0.50    1.50    --  -40.91 -63.00 -30.00  166
 49  ω   -104.00 -21.00   0.50    1.50    --  -40.91 -63.00  60.00  166
 50  ω   -104.00 -21.00   0.50    1.50    --  -40.91 -63.00-180.00  166
 51  ω   -104.00 -21.00   0.50    1.50    --  -40.91 -63.00 120.00  166
 52  ω     21.00 105.00   0.50    1.50    --   40.91  63.00 -60.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0734253000
_diffrn_orient_matrix_UB_12      0.0434765000
_diffrn_orient_matrix_UB_13      0.1328862000
_diffrn_orient_matrix_UB_21      0.0350690000
_diffrn_orient_matrix_UB_22      0.1353780000
_diffrn_orient_matrix_UB_23      0.0085930000
_diffrn_orient_matrix_UB_31      -0.1906304000
_diffrn_orient_matrix_UB_32      -0.0119518000
_diffrn_orient_matrix_UB_33      0.0005835000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16928
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.608
_diffrn_reflns_theta_min         3.821
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.027
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       block
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.090
_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     318
_refine_ls_number_reflns         4030
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1190P)²+2.2868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2066
_refine_ls_wR_factor_ref         0.2119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3594
_reflns_number_total             4030
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00480h2.cif
_cod_data_source_block           rdt117b-150k-new
_cod_depositor_comments
'Adding full bibliography for 7242858--7242861.cif.'
_cod_database_code               7242860
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         C24H14ClFeN3O6
_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.
;
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid body (RIGU) restrains
 N3, C18, C19, C20, C21, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C14(H14),
 C15(H15), C19(H19), C20(H20), C21(H21)
3.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
3.c Idealised tetrahedral OH refined as rotating group:
 O6(H6A)
;
_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 2.242
_oxdiff_exptl_absorpt_empirical_full_min 0.581
loop_
_space_group_symop_operation_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_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 0.77329(10) 0.70726(6) 0.30657(6) 0.0405(3) Uani 1 1 d . . . . .
Cl1 Cl 1.2967(2) 1.26128(13) 0.25162(16) 0.0726(5) Uani 1 1 d . . . . .
O1 O 0.8116(6) 0.7894(4) 0.2046(3) 0.0728(13) Uani 1 1 d . . . . .
O2 O 0.6431(7) 0.8070(4) 0.3770(3) 0.0678(12) Uani 1 1 d . . . . .
O3 O 0.3753(11) 0.8161(10) 0.3785(5) 0.161(4) Uani 1 1 d . . . . .
O4 O 0.7835(6) 0.5484(4) 0.1991(4) 0.0634(11) Uani 1 1 d . . . . .
O5 O 0.6228(12) 0.3649(5) 0.0574(4) 0.126(3) Uani 1 1 d . . . . .
N1 N 0.8155(5) 0.6298(4) 0.4392(3) 0.0416(9) Uani 1 1 d . . . . .
N2 N 1.0270(5) 0.8281(3) 0.4267(3) 0.0402(8) Uani 1 1 d . . . . .
N3 N 0.5090(5) 0.5965(4) 0.2162(3) 0.0445(8) Uani 1 1 d . . . . .
C1 C 0.7056(8) 0.5272(5) 0.4379(5) 0.0504(12) Uani 1 1 d . . . . .
H1 H 0.596645 0.484976 0.376211 0.061 Uiso 1 1 calc R U . . .
C2 C 0.7473(9) 0.4800(6) 0.5258(6) 0.0594(14) Uani 1 1 d . . . . .
H2 H 0.667738 0.407297 0.521901 0.071 Uiso 1 1 calc R U . . .
C3 C 0.9062(9) 0.5422(5) 0.6175(5) 0.0570(14) Uani 1 1 d . . . . .
H3 H 0.935917 0.511390 0.676119 0.068 Uiso 1 1 calc R U . . .
C4 C 1.0251(8) 0.6529(5) 0.6232(4) 0.0480(12) Uani 1 1 d . . . . .
C5 C 1.1901(9) 0.7227(6) 0.7143(5) 0.0623(16) Uani 1 1 d . . . . .
H5 H 1.224062 0.698175 0.776814 0.075 Uiso 1 1 calc R U . . .
C6 C 1.3005(10) 0.8263(6) 0.7114(5) 0.0691(17) Uani 1 1 d . . . . .
H6 H 1.409074 0.872449 0.772660 0.083 Uiso 1 1 calc R U . . .
C7 C 1.2528(8) 0.8652(5) 0.6164(5) 0.0583(14) Uani 1 1 d . . . . .
H7 H 1.330967 0.935256 0.615081 0.070 Uiso 1 1 calc R U . . .
C8 C 1.0918(7) 0.7995(4) 0.5269(4) 0.0430(10) Uani 1 1 d . . . . .
C9 C 0.9764(7) 0.6934(4) 0.5302(4) 0.0420(10) Uani 1 1 d . . . . .
C10 C 1.1204(6) 0.9248(4) 0.4160(4) 0.0370(9) Uani 1 1 d . . . . .
H10 H 1.229635 0.973020 0.475961 0.044 Uiso 1 1 calc R U . . .
C11 C 1.0741(6) 0.9659(4) 0.3215(4) 0.0374(9) Uani 1 1 d . . . . .
C12 C 1.1912(7) 1.0784(4) 0.3291(4) 0.0450(11) Uani 1 1 d . . . . .
H12 H 1.296178 1.122763 0.393567 0.054 Uiso 1 1 calc R U . . .
C13 C 1.1501(7) 1.1222(4) 0.2416(5) 0.0483(12) Uani 1 1 d . . . . .
C14 C 0.9948(8) 1.0592(5) 0.1449(5) 0.0510(12) Uani 1 1 d . . . . .
H14 H 0.968124 1.092118 0.087615 0.061 Uiso 1 1 calc R U . . .
C15 C 0.8802(8) 0.9482(5) 0.1334(5) 0.0601(14) Uani 1 1 d . . . . .
H15 H 0.776724 0.905617 0.067643 0.072 Uiso 1 1 calc R U . . .
C16 C 0.9172(7) 0.8977(5) 0.2203(4) 0.0488(12) Uani 1 1 d . . . . .
C17 C 0.4732(12) 0.7667(8) 0.3406(6) 0.081(2) Uani 1 1 d . . . . .
C18 C 0.3861(7) 0.6436(7) 0.2402(5) 0.0638(13) Uani 1 1 d . . . . .
C19 C 0.2077(9) 0.5822(10) 0.1782(8) 0.0913(19) Uani 1 1 d . . . . .
H19 H 0.122099 0.616626 0.191757 0.110 Uiso 1 1 calc R U . . .
C20 C 0.1607(11) 0.4727(9) 0.0988(8) 0.102(2) Uani 1 1 d . . . . .
H20 H 0.038582 0.427033 0.060978 0.123 Uiso 1 1 calc R U . . .
C21 C 0.2869(12) 0.4185(7) 0.0662(6) 0.0899(19) Uani 1 1 d . . . . .
H21 H 0.250361 0.342744 0.006438 0.108 Uiso 1 1 calc R U . . .
C22 C 0.4713(9) 0.4898(5) 0.1325(5) 0.0602(12) Uani 1 1 d . . . . .
C23 C 0.6342(11) 0.4618(5) 0.1260(5) 0.0698(19) Uani 1 1 d . . . . .
O6 O 0.2034(8) 0.7781(6) 0.0193(6) 0.1080(19) Uani 1 1 d . . . . .
H6A H 0.246168 0.728959 -0.011104 0.162 Uiso 1 1 calc R U . . .
C24 C 0.3366(12) 0.8795(7) 0.0996(9) 0.108(3) Uani 1 1 d . . . . .
H24A H 0.404482 0.921564 0.063020 0.163 Uiso 1 1 calc R U . . .
H24B H 0.414105 0.856024 0.153234 0.163 Uiso 1 1 calc R U . . .
H24C H 0.286670 0.933589 0.140216 0.163 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -2 -2 0.0874
-5 1 2 0.0778
0 -5 2 0.0548
0 5 -2 0.0734
0 0 -1 0.0426
0 0 1 0.0056
0 3 -5 0.0577
0 -3 -5 0.0430
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 97.0(2) . . ?
O1 Fe1 O4 90.84(19) . . ?
O1 Fe1 N1 162.87(18) . . ?
O1 Fe1 N2 88.11(16) . . ?
O1 Fe1 N3 99.74(17) . . ?
O2 Fe1 O4 152.7(2) . . ?
O2 Fe1 N1 92.61(16) . . ?
O2 Fe1 N2 93.63(17) . . ?
O2 Fe1 N3 77.50(19) . . ?
O4 Fe1 N1 86.99(15) . . ?
O4 Fe1 N2 112.84(17) . . ?
N2 Fe1 N1 77.14(15) . . ?
N3 Fe1 O4 75.36(18) . . ?
N3 Fe1 N1 96.15(16) . . ?
N3 Fe1 N2 168.75(16) . . ?
C16 O1 Fe1 133.0(4) . . ?
C17 O2 Fe1 120.1(4) . . ?
C23 O4 Fe1 119.1(4) . . ?
C1 N1 Fe1 126.2(4) . . ?
C1 N1 C9 119.3(4) . . ?
C9 N1 Fe1 114.5(3) . . ?
C8 N2 Fe1 115.7(3) . . ?
C10 N2 Fe1 124.1(3) . . ?
C10 N2 C8 120.2(4) . . ?
C18 N3 Fe1 116.3(4) . . ?
C22 N3 Fe1 118.8(4) . . ?
C22 N3 C18 124.6(5) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.5(5) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C9 117.8(5) . . ?
C5 C4 C3 123.6(5) . . ?
C5 C4 C9 118.6(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.1(6) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(6) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 N2 125.9(5) . . ?
C7 C8 C9 119.1(5) . . ?
C9 C8 N2 115.0(4) . . ?
N1 C9 C4 121.3(5) . . ?
N1 C9 C8 117.7(4) . . ?
C8 C9 C4 121.1(5) . . ?
N2 C10 H10 116.6 . . ?
N2 C10 C11 126.9(4) . . ?
C11 C10 H10 116.6 . . ?
C12 C11 C10 118.1(4) . . ?
C12 C11 C16 118.9(4) . . ?
C16 C11 C10 123.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(5) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 Cl1 119.5(4) . . ?
C12 C13 C14 121.6(5) . . ?
C14 C13 Cl1 118.8(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(5) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
O1 C16 C11 121.7(4) . . ?
O1 C16 C15 119.6(5) . . ?
C15 C16 C11 118.7(5) . . ?
O2 C17 C18 114.3(5) . . ?
O3 C17 O2 127.2(9) . . ?
O3 C17 C18 118.5(9) . . ?
N3 C18 C17 111.5(5) . . ?
N3 C18 C19 120.9(7) . . ?
C19 C18 C17 127.6(7) . . ?
C18 C19 H19 121.2 . . ?
C20 C19 C18 117.6(9) . . ?
C20 C19 H19 121.2 . . ?
C19 C20 H20 118.0 . . ?
C19 C20 C21 124.0(7) . . ?
C21 C20 H20 118.0 . . ?
C20 C21 H21 122.5 . . ?
C22 C21 C20 115.0(7) . . ?
C22 C21 H21 122.5 . . ?
N3 C22 C21 117.7(7) . . ?
N3 C22 C23 112.6(5) . . ?
C21 C22 C23 129.7(7) . . ?
O4 C23 C22 113.9(5) . . ?
O5 C23 O4 125.2(8) . . ?
O5 C23 C22 120.9(8) . . ?
C24 O6 H6A 109.5 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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 1.891(4) . ?
Fe1 O2 1.987(4) . ?
Fe1 O4 2.058(4) . ?
Fe1 N1 2.149(4) . ?
Fe1 N2 2.096(4) . ?
Fe1 N3 2.052(4) . ?
Cl1 C13 1.746(5) . ?
O1 C16 1.297(6) . ?
O2 C17 1.264(9) . ?
O3 C17 1.233(8) . ?
O4 C23 1.298(8) . ?
O5 C23 1.214(7) . ?
N1 C1 1.325(7) . ?
N1 C9 1.374(6) . ?
N2 C8 1.426(6) . ?
N2 C10 1.287(6) . ?
N3 C18 1.336(7) . ?
N3 C22 1.326(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.401(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.367(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.410(8) . ?
C4 C5 1.402(9) . ?
C4 C9 1.410(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.361(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.420(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.368(7) . ?
C8 C9 1.404(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.429(6) . ?
C11 C12 1.409(7) . ?
C11 C16 1.424(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.368(8) . ?
C13 C14 1.382(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.412(7) . ?
C17 C18 1.515(11) . ?
C18 C19 1.359(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.310(14) . ?
C20 H20 0.9300 . ?
C20 C21 1.445(14) . ?
C21 H21 0.9300 . ?
C21 C22 1.422(10) . ?
C22 C23 1.477(10) . ?
O6 H6A 0.8200 . ?
O6 C24 1.338(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
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 C16 C11 20.9(9) . . . . ?
Fe1 O1 C16 C15 -161.4(5) . . . . ?
Fe1 O2 C17 O3 177.2(7) . . . . ?
Fe1 O2 C17 C18 -2.1(8) . . . . ?
Fe1 O4 C23 O5 179.1(5) . . . . ?
Fe1 O4 C23 C22 -1.3(6) . . . . ?
Fe1 N1 C1 C2 177.1(4) . . . . ?
Fe1 N1 C9 C4 -179.0(3) . . . . ?
Fe1 N1 C9 C8 0.3(5) . . . . ?
Fe1 N2 C8 C7 -179.9(4) . . . . ?
Fe1 N2 C8 C9 0.5(5) . . . . ?
Fe1 N2 C10 C11 -1.9(6) . . . . ?
Fe1 N3 C18 C17 -6.0(6) . . . . ?
Fe1 N3 C18 C19 174.3(5) . . . . ?
Fe1 N3 C22 C21 -176.0(4) . . . . ?
Fe1 N3 C22 C23 6.0(6) . . . . ?
Cl1 C13 C14 C15 178.2(5) . . . . ?
O2 Fe1 O1 C16 72.6(6) . . . . ?
O2 C17 C18 N3 5.3(8) . . . . ?
O2 C17 C18 C19 -175.0(6) . . . . ?
O3 C17 C18 N3 -174.1(7) . . . . ?
O3 C17 C18 C19 5.6(11) . . . . ?
O4 Fe1 O1 C16 -133.7(6) . . . . ?
N1 Fe1 O1 C16 -51.2(10) . . . . ?
N1 C1 C2 C3 0.7(8) . . . . ?
N2 Fe1 O1 C16 -20.9(6) . . . . ?
N2 C8 C9 N1 -0.5(6) . . . . ?
N2 C8 C9 C4 178.8(4) . . . . ?
N2 C10 C11 C12 176.7(4) . . . . ?
N2 C10 C11 C16 -4.1(7) . . . . ?
N3 Fe1 O1 C16 151.0(6) . . . . ?
N3 C18 C19 C20 3.6(10) . . . . ?
N3 C22 C23 O4 -2.9(7) . . . . ?
N3 C22 C23 O5 176.7(5) . . . . ?
C1 N1 C9 C4 -1.2(7) . . . . ?
C1 N1 C9 C8 178.1(4) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
C2 C3 C4 C5 179.6(5) . . . . ?
C2 C3 C4 C9 -2.1(7) . . . . ?
C3 C4 C5 C6 177.6(5) . . . . ?
C3 C4 C9 N1 2.4(7) . . . . ?
C3 C4 C9 C8 -176.8(4) . . . . ?
C4 C5 C6 C7 -0.7(10) . . . . ?
C5 C4 C9 N1 -179.2(4) . . . . ?
C5 C4 C9 C8 1.5(7) . . . . ?
C5 C6 C7 C8 1.3(10) . . . . ?
C6 C7 C8 N2 179.9(5) . . . . ?
C6 C7 C8 C9 -0.5(8) . . . . ?
C7 C8 C9 N1 179.8(5) . . . . ?
C7 C8 C9 C4 -0.9(7) . . . . ?
C8 N2 C10 C11 -179.9(4) . . . . ?
C9 N1 C1 C2 -0.4(7) . . . . ?
C9 C4 C5 C6 -0.7(8) . . . . ?
C10 N2 C8 C7 -1.8(7) . . . . ?
C10 N2 C8 C9 178.6(4) . . . . ?
C10 C11 C12 C13 -178.8(4) . . . . ?
C10 C11 C16 O1 -4.3(8) . . . . ?
C10 C11 C16 C15 177.9(5) . . . . ?
C11 C12 C13 Cl1 -179.7(3) . . . . ?
C11 C12 C13 C14 0.4(7) . . . . ?
C12 C11 C16 O1 174.8(5) . . . . ?
C12 C11 C16 C15 -2.9(8) . . . . ?
C12 C13 C14 C15 -1.9(8) . . . . ?
C13 C14 C15 C16 0.9(9) . . . . ?
C14 C15 C16 O1 -176.3(6) . . . . ?
C14 C15 C16 C11 1.5(9) . . . . ?
C16 C11 C12 C13 2.0(7) . . . . ?
C17 C18 C19 C20 -176.1(7) . . . . ?
C18 N3 C22 C21 -2.2(8) . . . . ?
C18 N3 C22 C23 179.8(5) . . . . ?
C18 C19 C20 C21 -5.8(12) . . . . ?
C19 C20 C21 C22 3.9(11) . . . . ?
C20 C21 C22 N3 0.2(8) . . . . ?
C20 C21 C22 C23 177.9(6) . . . . ?
C21 C22 C23 O4 179.3(5) . . . . ?
C21 C22 C23 O5 -1.0(10) . . . . ?
C22 N3 C18 C17 -179.9(5) . . . . ?
C22 N3 C18 C19 0.4(9) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.0090 -2.0317 -1.9863 0.0155 -0.1164 -0.9317
-5.0116 1.0344 1.9831 -0.0595 -0.0187 0.9442
-0.0161 -4.9957 1.9834 0.0452 -0.6598 0.0639
0.0161 4.9957 -1.9834 -0.0452 0.6598 -0.0639
0.0015 0.0048 -0.9996 -0.1325 -0.0079 -0.0009
-0.0015 -0.0048 0.9996 0.1325 0.0079 0.0009
0.0155 3.0158 -4.9886 -0.5307 0.3659 -0.0419
-0.0002 -2.9675 -5.0076 -0.7945 -0.4448 0.0326
