# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xl_fe_salen
_database_code_depnum_ccdc_archive 'CCDC 2261609'
loop_
_audit_author_name
_audit_author_address
'Xiyue Liu'
;Technical University of Denmark
Denmark
;
_audit_update_record             
;
2023-05-09 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CRYSC01_xl_fe_salen         
;
PROBLEM: The word below has not been recognised as a standard
RESPONSE: Reddish is available as an identifier in Olex2 and correctly describes the crystal.
;
_vrf_PLAT915_xl_fe_salen         
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         56 %
RESPONSE: The dataset was measured with Friedel Pairs assumed though the molecule is chiral. The correct chirality is known from the synthesis so the structure  is correct.
;
# Added during the CSD deposition process: Monday 08 May 2023 07:40 PM
# end Validation Reply Form

_audit_creation_date             2023-05-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'(1R,2R)-N,N?-Bis(salicylidene)-1,2-cyclohexanediaminoiron(III) chloride'
_chemical_formula_moiety         'C20 H20 Cl Fe N2 O2'
_chemical_formula_sum            'C20 H20 Cl Fe N2 O2'
_chemical_formula_weight         411.68
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C20 H18 N2 O2 Cl'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.63690(10)
_cell_length_b                   15.1727(2)
_cell_length_c                   13.7486(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.3420(10)
_cell_angle_gamma                90
_cell_volume                     1800.18(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7625
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.2030
_cell_measurement_theta_min      5.1430
_shelx_estimated_absorpt_T_max   0.651
_shelx_estimated_absorpt_T_min   0.528
_exptl_absorpt_coefficient_mu    8.223
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'reddish black'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             852
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 -4 0.0263
0 5 4 0.0312
-5 -2 2 0.0427
5 2 -2 0.0444
-1 1 -1 0.0478
1 -1 1 0.0378
1 4 -5 0.0443
-1 -4 5 0.0426
-3 -4 5 0.0315
3 5 -5 0.0393

_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.057
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
0.0001 -4.9995 -3.9965 -0.0756 0.0556 -0.6699
-0.0001 4.9995 3.9965 0.0756 -0.0556 0.6699
-4.9924 -1.9997 2.0023 -0.9249 0.0899 0.0837
4.9924 1.9997 -2.0023 0.9249 -0.0899 -0.0837
-0.9996 0.9978 -0.9979 -0.1023 0.2126 0.0262
0.9996 -0.9978 0.9979 0.1023 -0.2126 -0.0262
0.9952 3.9934 -4.9953 0.4220 0.5658 -0.0632
-0.9952 -3.9934 4.9953 -0.4220 -0.5658 0.0632
-2.9928 -3.9946 4.9972 -0.7447 -0.4186 0.1020
2.9924 4.9938 -4.9970 0.7794 0.4742 -0.0246

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11090
_diffrn_reflns_point_group_measured_fraction_full 0.810
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.414
_diffrn_reflns_theta_min         4.342
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3073
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -13.00   1.00    4.46    --  -40.81 -54.00 166.00  100
  2  ω    -10.00  31.00   1.00    4.46    --  -40.81  54.00 -49.00   41
  3  ω    -52.00 -13.00   1.00    4.46    --  -40.81  54.00 -49.00   39
  4  ω     63.00  92.00   1.00    4.46    --   40.81  54.00 -49.00   29
  5  ω     68.00 124.00   1.00   17.82    --  112.00 -54.00 166.00   56
  6  ω    114.00 178.00   1.00   17.82    --  112.00  54.00 -49.00   64
  7  ω     35.00  96.00   1.00    4.46    --   40.81-125.00-180.00   61
  8  ω     -6.00  19.00   1.00    4.46    --   40.81 -54.00 166.00   25
  9  ω      9.00  79.00   1.00    4.46    --   40.81 -99.00   0.00   70
 10  ω     37.00  63.00   1.00   17.82    --  112.00-111.00-180.00   26
 11  ω     36.00  98.00   1.00   17.82    --  112.00 -95.00  90.00   62
 12  ω     39.00 104.00   1.00   17.82    --  112.00 -95.00-150.00   65
 13  ω    105.00 178.00   1.00   17.82    --  112.00  77.00-120.00   73
 14  ω    140.00 166.00   1.00   17.82    --  112.00  30.00  90.00   26
 15  ω     94.00 120.00   1.00   17.82    --  112.00 -77.00 -30.00   26
 16  ω     38.00  68.00   1.00   17.82    --  112.00 -30.00-120.00   30
 17  ω     81.00 139.00   1.00   17.82    --  112.00 -30.00-120.00   58
 18  ω     60.00  86.00   1.00   17.82    --  112.00  15.00 -90.00   26
 19  ω    108.00 134.00   1.00   17.82    --  112.00  15.00 -90.00   26
 20  ω     39.00  64.00   1.00   17.82    --  112.00 -77.00 -30.00   25
 21  ω     84.00 135.00   1.00   17.82    --  112.00  30.00  90.00   51
 22  ω     74.00 107.00   1.00   17.82    --  112.00-111.00-180.00   33
 23  ω     56.00  89.00   1.00   17.82    --  112.00-111.00  30.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1615121000
_diffrn_orient_matrix_UB_12      0.0347400000
_diffrn_orient_matrix_UB_13      -0.0245332000
_diffrn_orient_matrix_UB_21      -0.0737632000
_diffrn_orient_matrix_UB_22      0.0556140000
_diffrn_orient_matrix_UB_23      -0.0834968000
_diffrn_orient_matrix_UB_31      -0.0194442000
_diffrn_orient_matrix_UB_32      0.0774706000
_diffrn_orient_matrix_UB_33      0.0707015000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.525
_reflns_Friedel_fraction_full    0.605
_reflns_Friedel_fraction_max     0.562
_reflns_number_gt                5730
_reflns_number_total             5912
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.005(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5912
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.036
_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)+(0.0435P)²+0.0082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0691
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20B(H20B), C15B(H15B), C15A(H15A), C20A(H20A)
2.b Secondary CH2 refined with riding coordinates:
 C19B(H19c,H19d), C17B(H17c,H17d), C19A(H19a,H19b), C18B(H18c,H18d), C16A(H16a,
 H16b), C16B(H16c,H16d), C17A(H17a,H17b), C18A(H18a,H18b)
2.c Aromatic/amide H refined with riding coordinates:
 C14A(H14A), C9B(H9B), C12A(H12A), C10A(H10A), C2B(H2B), C7A(H7A), C9A(H9A),
 C5A(H5A), C11A(H11A), C3B(H3B), C10B(H10B), C3A(H3A), C14B(H14B), C7B(H7B),
 C2A(H2A), C4A(H4A), C11B(H11B), C4B(H4B), C5B(H5B), C12B(H12B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.40678(5) 0.45630(3) 0.87104(3) 0.01301(10) Uani 1 1 d . . . . .
Fe2 Fe 0.61711(5) 0.55644(3) 0.61148(3) 0.01383(10) Uani 1 1 d . . . . .
Cl1 Cl 0.29511(8) 0.40485(5) 1.00388(5) 0.02236(15) Uani 1 1 d . . . . .
Cl2 Cl 0.73558(9) 0.59559(5) 0.47597(5) 0.02423(15) Uani 1 1 d . . . . .
O2 O 0.4030(2) 0.35622(14) 0.78684(14) 0.0158(4) Uani 1 1 d . . . . .
O4 O 0.7733(3) 0.49645(15) 0.68718(16) 0.0205(4) Uani 1 1 d . . . . .
O1 O 0.2694(2) 0.52224(14) 0.78908(15) 0.0191(4) Uani 1 1 d . . . . .
O3 O 0.6093(2) 0.65129(15) 0.70067(15) 0.0194(4) Uani 1 1 d . . . . .
N3 N 0.3907(3) 0.59053(17) 0.56368(17) 0.0158(4) Uani 1 1 d . . . . .
N2 N 0.6430(3) 0.42944(16) 0.89756(17) 0.0152(4) Uani 1 1 d . . . . .
N1 N 0.4911(3) 0.57707(16) 0.92556(16) 0.0146(5) Uani 1 1 d . . . . .
N4 N 0.5117(3) 0.43286(17) 0.58891(17) 0.0152(5) Uani 1 1 d . . . . .
C13B C 0.7388(3) 0.34645(19) 0.63768(19) 0.0153(5) Uani 1 1 d . . . . .
C14A C 0.6992(3) 0.3513(2) 0.89450(19) 0.0154(5) Uani 1 1 d . . . . .
H14A H 0.801672 0.342999 0.920619 0.019 Uiso 1 1 calc R U . . .
C20B C 0.3452(3) 0.43416(19) 0.55862(19) 0.0142(5) Uani 1 1 d . . . . .
H20B H 0.284624 0.436671 0.619003 0.017 Uiso 1 1 calc R U . . .
C13A C 0.6196(3) 0.27461(19) 0.85460(19) 0.0150(5) Uani 1 1 d . . . . .
C19B C 0.2863(3) 0.3553(2) 0.4989(2) 0.0187(6) Uani 1 1 d . . . . .
H19C H 0.297287 0.301062 0.538663 0.022 Uiso 1 1 calc R U . . .
H19D H 0.349949 0.348231 0.441145 0.022 Uiso 1 1 calc R U . . .
C1B C 0.5284(3) 0.7251(2) 0.6966(2) 0.0165(5) Uani 1 1 d . . . . .
C8A C 0.4795(3) 0.28178(19) 0.79722(19) 0.0149(5) Uani 1 1 d . . . . .
C9B C 0.9679(3) 0.3941(2) 0.7320(2) 0.0191(6) Uani 1 1 d . . . . .
H9B H 1.025825 0.438963 0.765059 0.023 Uiso 1 1 calc R U . . .
C12A C 0.6944(4) 0.1926(2) 0.8645(2) 0.0184(6) Uani 1 1 d . . . . .
H12A H 0.787705 0.188330 0.903245 0.022 Uiso 1 1 calc R U . . .
C8B C 0.8247(3) 0.4152(2) 0.6841(2) 0.0173(5) Uani 1 1 d . . . . .
C10A C 0.5013(4) 0.1259(2) 0.7582(2) 0.0202(6) Uani 1 1 d . . . . .
H10A H 0.462658 0.075632 0.723913 0.024 Uiso 1 1 calc R U . . .
C2B C 0.5788(4) 0.7968(2) 0.7548(2) 0.0187(6) Uani 1 1 d . . . . .
H2B H 0.669130 0.790907 0.796058 0.022 Uiso 1 1 calc R U . . .
C15B C 0.3166(3) 0.52095(19) 0.5029(2) 0.0158(5) Uani 1 1 d . . . . .
H15B H 0.373690 0.517382 0.441166 0.019 Uiso 1 1 calc R U . . .
C17B C 0.0902(3) 0.4542(2) 0.4116(2) 0.0217(6) Uani 1 1 d . . . . .
H17C H -0.021407 0.461112 0.393820 0.026 Uiso 1 1 calc R U . . .
H17D H 0.147793 0.453507 0.350849 0.026 Uiso 1 1 calc R U . . .
C7A C 0.4234(4) 0.65207(19) 0.9153(2) 0.0164(5) Uani 1 1 d . . . . .
H7A H 0.472070 0.701707 0.945468 0.020 Uiso 1 1 calc R U . . .
C6B C 0.3908(3) 0.7352(2) 0.6383(2) 0.0167(5) Uani 1 1 d . . . . .
C9A C 0.4248(4) 0.2054(2) 0.7474(2) 0.0182(6) Uani 1 1 d . . . . .
H9A H 0.334329 0.209034 0.705957 0.022 Uiso 1 1 calc R U . . .
C15A C 0.6355(3) 0.56775(19) 0.98545(19) 0.0150(5) Uani 1 1 d . . . . .
H15A H 0.608794 0.537726 1.047314 0.018 Uiso 1 1 calc R U . . .
C5A C 0.2074(4) 0.7494(2) 0.8704(2) 0.0205(6) Uani 1 1 d . . . . .
H5A H 0.256717 0.793542 0.909647 0.025 Uiso 1 1 calc R U . . .
C11A C 0.6349(4) 0.1181(2) 0.8191(2) 0.0208(6) Uani 1 1 d . . . . .
H11A H 0.683715 0.062472 0.828825 0.025 Uiso 1 1 calc R U . . .
C3B C 0.4985(4) 0.8758(2) 0.7527(2) 0.0229(6) Uani 1 1 d . . . . .
H3B H 0.534158 0.923216 0.792751 0.027 Uiso 1 1 calc R U . . .
C19A C 0.8856(3) 0.4822(2) 0.9920(2) 0.0213(6) Uani 1 1 d . . . . .
H19A H 0.954506 0.444508 0.954005 0.026 Uiso 1 1 calc R U . . .
H19B H 0.856232 0.448886 1.050320 0.026 Uiso 1 1 calc R U . . .
C10B C 1.0245(4) 0.3090(2) 0.7313(2) 0.0200(6) Uani 1 1 d . . . . .
H10B H 1.121966 0.296486 0.762883 0.024 Uiso 1 1 calc R U . . .
C18B C 0.1161(3) 0.3673(2) 0.4658(2) 0.0208(6) Uani 1 1 d . . . . .
H18C H 0.083819 0.317826 0.422674 0.025 Uiso 1 1 calc R U . . .
H18D H 0.050873 0.366017 0.523374 0.025 Uiso 1 1 calc R U . . .
C3A C -0.0031(4) 0.7036(2) 0.7630(2) 0.0220(6) Uani 1 1 d . . . . .
H3A H -0.100035 0.715607 0.730533 0.026 Uiso 1 1 calc R U . . .
C1A C 0.2079(3) 0.60159(19) 0.8006(2) 0.0157(5) Uani 1 1 d . . . . .
C20A C 0.7403(3) 0.50502(18) 0.9301(2) 0.0157(5) Uani 1 1 d . . . . .
H20A H 0.773935 0.536595 0.870728 0.019 Uiso 1 1 calc R U . . .
C14B C 0.5834(3) 0.3589(2) 0.5971(2) 0.0156(5) Uani 1 1 d . . . . .
H14B H 0.529416 0.307829 0.574553 0.019 Uiso 1 1 calc R U . . .
C7B C 0.3225(3) 0.6636(2) 0.5808(2) 0.0161(5) Uani 1 1 d . . . . .
H7B H 0.220215 0.671459 0.554099 0.019 Uiso 1 1 calc R U . . .
C2A C 0.0674(3) 0.6231(2) 0.7502(2) 0.0190(6) Uani 1 1 d . . . . .
H2A H 0.020466 0.581367 0.706775 0.023 Uiso 1 1 calc R U . . .
C6A C 0.2792(3) 0.66653(19) 0.8614(2) 0.0163(5) Uani 1 1 d . . . . .
C4A C 0.0665(4) 0.7678(2) 0.8232(2) 0.0246(6) Uani 1 1 d . . . . .
H4A H 0.017759 0.823265 0.831660 0.029 Uiso 1 1 calc R U . . .
C11B C 0.9410(4) 0.2408(2) 0.6850(2) 0.0218(6) Uani 1 1 d . . . . .
H11B H 0.981450 0.182629 0.684237 0.026 Uiso 1 1 calc R U . . .
C16A C 0.7218(3) 0.6526(2) 1.0130(2) 0.0189(6) Uani 1 1 d . . . . .
H16A H 0.653497 0.691757 1.049674 0.023 Uiso 1 1 calc R U . . .
H16B H 0.751246 0.683831 0.953338 0.023 Uiso 1 1 calc R U . . .
C4B C 0.3659(4) 0.8867(2) 0.6926(2) 0.0239(6) Uani 1 1 d . . . . .
H4B H 0.313460 0.941698 0.689673 0.029 Uiso 1 1 calc R U . . .
C16B C 0.1450(4) 0.5322(2) 0.4750(2) 0.0211(6) Uani 1 1 d . . . . .
H16C H 0.128667 0.587969 0.438738 0.025 Uiso 1 1 calc R U . . .
H16D H 0.084336 0.534756 0.534529 0.025 Uiso 1 1 calc R U . . .
C5B C 0.3118(4) 0.8163(2) 0.6373(2) 0.0204(6) Uani 1 1 d . . . . .
H5B H 0.219502 0.822682 0.597981 0.024 Uiso 1 1 calc R U . . .
C12B C 0.7992(4) 0.2597(2) 0.6404(2) 0.0197(6) Uani 1 1 d . . . . .
H12B H 0.740355 0.213325 0.610732 0.024 Uiso 1 1 calc R U . . .
C17A C 0.8676(4) 0.6304(2) 1.0757(2) 0.0226(6) Uani 1 1 d . . . . .
H17A H 0.925479 0.685309 1.091215 0.027 Uiso 1 1 calc R U . . .
H17B H 0.837033 0.603723 1.137800 0.027 Uiso 1 1 calc R U . . .
C18A C 0.9720(3) 0.5668(2) 1.0235(2) 0.0229(6) Uani 1 1 d . . . . .
H18A H 1.061689 0.551134 1.067231 0.027 Uiso 1 1 calc R U . . .
H18B H 1.012081 0.596153 0.965341 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl1 2.2402(8) . ?
Fe1 O2 1.909(2) . ?
Fe1 O1 1.889(2) . ?
Fe1 N2 2.098(2) . ?
Fe1 N1 2.099(2) . ?
Fe2 Cl2 2.2419(8) . ?
Fe2 O4 1.902(2) . ?
Fe2 O3 1.894(2) . ?
Fe2 N3 2.102(2) . ?
Fe2 N4 2.102(3) . ?
O2 C8A 1.313(4) . ?
O4 C8B 1.312(4) . ?
O1 C1A 1.328(4) . ?
O3 C1B 1.321(4) . ?
N3 C15B 1.477(4) . ?
N3 C7B 1.282(4) . ?
N2 C14A 1.283(4) . ?
N2 C20A 1.480(3) . ?
N1 C7A 1.285(4) . ?
N1 C15A 1.473(3) . ?
N4 C20B 1.481(3) . ?
N4 C14B 1.285(4) . ?
C13B C8B 1.416(4) . ?
C13B C14B 1.444(4) . ?
C13B C12B 1.416(4) . ?
C14A H14A 0.9500 . ?
C14A C13A 1.448(4) . ?
C20B H20B 1.0000 . ?
C20B C19B 1.527(4) . ?
C20B C15B 1.539(4) . ?
C13A C8A 1.422(4) . ?
C13A C12A 1.407(4) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C19B C18B 1.532(4) . ?
C1B C2B 1.409(4) . ?
C1B C6B 1.414(4) . ?
C8A C9A 1.417(4) . ?
C9B H9B 0.9500 . ?
C9B C8B 1.414(4) . ?
C9B C10B 1.381(4) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.380(4) . ?
C10A H10A 0.9500 . ?
C10A C9A 1.381(4) . ?
C10A C11A 1.403(4) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.384(5) . ?
C15B H15B 1.0000 . ?
C15B C16B 1.525(4) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C18B 1.526(4) . ?
C17B C16B 1.533(4) . ?
C7A H7A 0.9500 . ?
C7A C6A 1.439(4) . ?
C6B C7B 1.455(4) . ?
C6B C5B 1.406(4) . ?
C9A H9A 0.9500 . ?
C15A H15A 1.0000 . ?
C15A C20A 1.536(4) . ?
C15A C16A 1.527(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.410(4) . ?
C5A C4A 1.384(5) . ?
C11A H11A 0.9500 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.395(5) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.526(4) . ?
C19A C18A 1.538(4) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.399(5) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C3A H3A 0.9500 . ?
C3A C2A 1.380(4) . ?
C3A C4A 1.398(5) . ?
C1A C2A 1.410(4) . ?
C1A C6A 1.417(4) . ?
C20A H20A 1.0000 . ?
C14B H14B 0.9500 . ?
C7B H7B 0.9500 . ?
C2A H2A 0.9500 . ?
C4A H4A 0.9500 . ?
C11B H11B 0.9500 . ?
C11B C12B 1.377(4) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.535(4) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.381(5) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C5B H5B 0.9500 . ?
C12B H12B 0.9500 . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.521(4) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?

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
O2 Fe1 Cl1 102.71(7) . . ?
O2 Fe1 N2 86.74(9) . . ?
O2 Fe1 N1 155.24(9) . . ?
O1 Fe1 Cl1 112.95(7) . . ?
O1 Fe1 O2 93.72(9) . . ?
O1 Fe1 N2 142.11(10) . . ?
O1 Fe1 N1 87.19(9) . . ?
N2 Fe1 Cl1 103.81(7) . . ?
N2 Fe1 N1 77.69(9) . . ?
N1 Fe1 Cl1 99.66(7) . . ?
O4 Fe2 Cl2 104.11(8) . . ?
O4 Fe2 N3 156.77(10) . . ?
O4 Fe2 N4 86.97(10) . . ?
O3 Fe2 Cl2 111.48(7) . . ?
O3 Fe2 O4 93.00(10) . . ?
O3 Fe2 N3 87.61(10) . . ?
O3 Fe2 N4 138.32(10) . . ?
N3 Fe2 Cl2 97.20(7) . . ?
N3 Fe2 N4 77.38(10) . . ?
N4 Fe2 Cl2 108.87(7) . . ?
C8A O2 Fe1 128.48(18) . . ?
C8B O4 Fe2 131.72(19) . . ?
C1A O1 Fe1 130.82(19) . . ?
C1B O3 Fe2 130.54(19) . . ?
C15B N3 Fe2 112.19(18) . . ?
C7B N3 Fe2 125.8(2) . . ?
C7B N3 C15B 122.0(2) . . ?
C14A N2 Fe1 122.7(2) . . ?
C14A N2 C20A 121.0(2) . . ?
C20A N2 Fe1 115.99(18) . . ?
C7A N1 Fe1 125.74(19) . . ?
C7A N1 C15A 121.2(2) . . ?
C15A N1 Fe1 112.91(18) . . ?
C20B N4 Fe2 116.07(18) . . ?
C14B N4 Fe2 124.2(2) . . ?
C14B N4 C20B 119.7(2) . . ?
C8B C13B C14B 122.6(3) . . ?
C12B C13B C8B 119.1(3) . . ?
C12B C13B C14B 117.9(3) . . ?
N2 C14A H14A 117.2 . . ?
N2 C14A C13A 125.5(3) . . ?
C13A C14A H14A 117.2 . . ?
N4 C20B H20B 107.6 . . ?
N4 C20B C19B 116.1(2) . . ?
N4 C20B C15B 106.6(2) . . ?
C19B C20B H20B 107.6 . . ?
C19B C20B C15B 111.1(2) . . ?
C15B C20B H20B 107.6 . . ?
C8A C13A C14A 121.9(3) . . ?
C12A C13A C14A 117.7(3) . . ?
C12A C13A C8A 119.9(3) . . ?
C20B C19B H19C 109.4 . . ?
C20B C19B H19D 109.4 . . ?
C20B C19B C18B 111.1(2) . . ?
H19C C19B H19D 108.0 . . ?
C18B C19B H19C 109.4 . . ?
C18B C19B H19D 109.4 . . ?
O3 C1B C2B 118.7(3) . . ?
O3 C1B C6B 123.2(3) . . ?
C2B C1B C6B 118.1(3) . . ?
O2 C8A C13A 122.6(3) . . ?
O2 C8A C9A 119.7(3) . . ?
C9A C8A C13A 117.7(3) . . ?
C8B C9B H9B 119.6 . . ?
C10B C9B H9B 119.6 . . ?
C10B C9B C8B 120.8(3) . . ?
C13A C12A H12A 119.3 . . ?
C11A C12A C13A 121.3(3) . . ?
C11A C12A H12A 119.3 . . ?
O4 C8B C13B 122.3(3) . . ?
O4 C8B C9B 119.2(3) . . ?
C9B C8B C13B 118.4(3) . . ?
C9A C10A H10A 119.5 . . ?
C9A C10A C11A 121.1(3) . . ?
C11A C10A H10A 119.5 . . ?
C1B C2B H2B 119.6 . . ?
C3B C2B C1B 120.9(3) . . ?
C3B C2B H2B 119.6 . . ?
N3 C15B C20B 105.8(2) . . ?
N3 C15B H15B 107.5 . . ?
N3 C15B C16B 117.2(2) . . ?
C20B C15B H15B 107.5 . . ?
C16B C15B C20B 110.8(2) . . ?
C16B C15B H15B 107.5 . . ?
H17C C17B H17D 108.1 . . ?
C18B C17B H17C 109.5 . . ?
C18B C17B H17D 109.5 . . ?
C18B C17B C16B 110.7(2) . . ?
C16B C17B H17C 109.5 . . ?
C16B C17B H17D 109.5 . . ?
N1 C7A H7A 117.5 . . ?
N1 C7A C6A 124.9(3) . . ?
C6A C7A H7A 117.5 . . ?
C1B C6B C7B 122.7(3) . . ?
C5B C6B C1B 119.8(3) . . ?
C5B C6B C7B 117.5(3) . . ?
C8A C9A H9A 119.5 . . ?
C10A C9A C8A 121.0(3) . . ?
C10A C9A H9A 119.5 . . ?
N1 C15A H15A 107.5 . . ?
N1 C15A C20A 106.6(2) . . ?
N1 C15A C16A 116.8(2) . . ?
C20A C15A H15A 107.5 . . ?
C16A C15A H15A 107.5 . . ?
C16A C15A C20A 110.7(2) . . ?
C6A C5A H5A 119.3 . . ?
C4A C5A H5A 119.3 . . ?
C4A C5A C6A 121.4(3) . . ?
C12A C11A C10A 118.8(3) . . ?
C12A C11A H11A 120.6 . . ?
C10A C11A H11A 120.6 . . ?
C2B C3B H3B 119.5 . . ?
C2B C3B C4B 120.9(3) . . ?
C4B C3B H3B 119.5 . . ?
H19A C19A H19B 108.1 . . ?
C20A C19A H19A 109.6 . . ?
C20A C19A H19B 109.6 . . ?
C20A C19A C18A 110.3(2) . . ?
C18A C19A H19A 109.6 . . ?
C18A C19A H19B 109.6 . . ?
C9B C10B H10B 119.4 . . ?
C9B C10B C11B 121.2(3) . . ?
C11B C10B H10B 119.4 . . ?
C19B C18B H18C 109.3 . . ?
C19B C18B H18D 109.3 . . ?
C17B C18B C19B 111.6(2) . . ?
C17B C18B H18C 109.3 . . ?
C17B C18B H18D 109.3 . . ?
H18C C18B H18D 108.0 . . ?
C2A C3A H3A 119.6 . . ?
C2A C3A C4A 120.7(3) . . ?
C4A C3A H3A 119.6 . . ?
O1 C1A C2A 119.5(3) . . ?
O1 C1A C6A 122.3(3) . . ?
C2A C1A C6A 118.3(3) . . ?
N2 C20A C15A 106.9(2) . . ?
N2 C20A C19A 115.9(2) . . ?
N2 C20A H20A 107.7 . . ?
C15A C20A H20A 107.7 . . ?
C19A C20A C15A 110.6(2) . . ?
C19A C20A H20A 107.7 . . ?
N4 C14B C13B 125.8(3) . . ?
N4 C14B H14B 117.1 . . ?
C13B C14B H14B 117.1 . . ?
N3 C7B C6B 124.5(3) . . ?
N3 C7B H7B 117.8 . . ?
C6B C7B H7B 117.8 . . ?
C3A C2A C1A 121.2(3) . . ?
C3A C2A H2A 119.4 . . ?
C1A C2A H2A 119.4 . . ?
C5A C6A C7A 117.7(3) . . ?
C5A C6A C1A 119.3(3) . . ?
C1A C6A C7A 123.0(3) . . ?
C5A C4A C3A 119.1(3) . . ?
C5A C4A H4A 120.5 . . ?
C3A C4A H4A 120.5 . . ?
C10B C11B H11B 120.6 . . ?
C12B C11B C10B 118.8(3) . . ?
C12B C11B H11B 120.6 . . ?
C15A C16A H16A 109.7 . . ?
C15A C16A H16B 109.7 . . ?
C15A C16A C17A 109.6(2) . . ?
H16A C16A H16B 108.2 . . ?
C17A C16A H16A 109.7 . . ?
C17A C16A H16B 109.7 . . ?
C3B C4B H4B 120.5 . . ?
C5B C4B C3B 119.0(3) . . ?
C5B C4B H4B 120.5 . . ?
C15B C16B C17B 109.3(3) . . ?
C15B C16B H16C 109.8 . . ?
C15B C16B H16D 109.8 . . ?
C17B C16B H16C 109.8 . . ?
C17B C16B H16D 109.8 . . ?
H16C C16B H16D 108.3 . . ?
C6B C5B H5B 119.4 . . ?
C4B C5B C6B 121.2(3) . . ?
C4B C5B H5B 119.4 . . ?
C13B C12B H12B 119.2 . . ?
C11B C12B C13B 121.7(3) . . ?
C11B C12B H12B 119.2 . . ?
C16A C17A H17A 109.4 . . ?
C16A C17A H17B 109.4 . . ?
H17A C17A H17B 108.0 . . ?
C18A C17A C16A 111.2(2) . . ?
C18A C17A H17A 109.4 . . ?
C18A C17A H17B 109.4 . . ?
C19A C18A H18A 109.2 . . ?
C19A C18A H18B 109.2 . . ?
C17A C18A C19A 111.9(2) . . ?
C17A C18A H18A 109.2 . . ?
C17A C18A H18B 109.2 . . ?
H18A C18A H18B 107.9 . . ?

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 O2 C8A C13A -23.6(4) . . . . ?
Fe1 O2 C8A C9A 158.5(2) . . . . ?
Fe1 O1 C1A C2A -155.7(2) . . . . ?
Fe1 O1 C1A C6A 24.9(4) . . . . ?
Fe1 N2 C14A C13A 13.1(4) . . . . ?
Fe1 N2 C20A C15A 29.2(3) . . . . ?
Fe1 N2 C20A C19A 153.1(2) . . . . ?
Fe1 N1 C7A C6A -2.1(4) . . . . ?
Fe1 N1 C15A C20A 44.9(2) . . . . ?
Fe1 N1 C15A C16A 169.16(19) . . . . ?
Fe2 O4 C8B C13B -18.8(4) . . . . ?
Fe2 O4 C8B C9B 163.9(2) . . . . ?
Fe2 O3 C1B C2B -159.5(2) . . . . ?
Fe2 O3 C1B C6B 22.2(4) . . . . ?
Fe2 N3 C15B C20B 47.8(2) . . . . ?
Fe2 N3 C15B C16B 172.0(2) . . . . ?
Fe2 N3 C7B C6B -1.1(4) . . . . ?
Fe2 N4 C20B C19B 152.9(2) . . . . ?
Fe2 N4 C20B C15B 28.6(3) . . . . ?
Fe2 N4 C14B C13B 10.6(4) . . . . ?
Cl1 Fe1 O1 C1A 71.3(3) . . . . ?
Cl2 Fe2 O3 C1B 70.2(3) . . . . ?
O2 Fe1 O1 C1A 176.8(2) . . . . ?
O2 C8A C9A C10A -178.9(3) . . . . ?
O4 Fe2 O3 C1B 176.7(3) . . . . ?
O1 C1A C2A C3A 177.6(3) . . . . ?
O1 C1A C6A C7A 0.1(4) . . . . ?
O1 C1A C6A C5A -179.9(3) . . . . ?
O3 C1B C2B C3B 179.6(3) . . . . ?
O3 C1B C6B C7B 2.8(4) . . . . ?
O3 C1B C6B C5B -179.5(3) . . . . ?
N3 Fe2 O3 C1B -26.6(3) . . . . ?
N3 C15B C16B C17B 179.5(2) . . . . ?
N2 Fe1 O1 C1A -93.8(3) . . . . ?
N2 C14A C13A C8A 12.4(4) . . . . ?
N2 C14A C13A C12A -174.9(3) . . . . ?
N1 Fe1 O1 C1A -28.0(3) . . . . ?
N1 C7A C6A C5A 169.6(3) . . . . ?
N1 C7A C6A C1A -10.3(5) . . . . ?
N1 C15A C20A N2 -46.2(3) . . . . ?
N1 C15A C20A C19A -173.2(2) . . . . ?
N1 C15A C16A C17A 179.5(2) . . . . ?
N4 Fe2 O3 C1B -94.5(3) . . . . ?
N4 C20B C19B C18B -175.9(2) . . . . ?
N4 C20B C15B N3 -47.6(3) . . . . ?
N4 C20B C15B C16B -175.6(2) . . . . ?
C14A N2 C20A C15A -144.9(3) . . . . ?
C14A N2 C20A C19A -21.0(4) . . . . ?
C14A C13A C8A O2 -8.8(4) . . . . ?
C14A C13A C8A C9A 169.1(3) . . . . ?
C14A C13A C12A C11A -172.5(3) . . . . ?
C20B N4 C14B C13B -171.5(3) . . . . ?
C20B C19B C18B C17B 54.1(3) . . . . ?
C20B C15B C16B C17B -58.9(3) . . . . ?
C13A C8A C9A C10A 3.1(4) . . . . ?
C13A C12A C11A C10A 3.1(5) . . . . ?
C19B C20B C15B N3 -174.9(2) . . . . ?
C19B C20B C15B C16B 57.1(3) . . . . ?
C1B C2B C3B C4B -0.3(5) . . . . ?
C1B C6B C7B N3 -12.4(5) . . . . ?
C1B C6B C5B C4B -0.1(5) . . . . ?
C8A C13A C12A C11A 0.3(4) . . . . ?
C9B C10B C11B C12B -0.7(5) . . . . ?
C12A C13A C8A O2 178.7(3) . . . . ?
C12A C13A C8A C9A -3.4(4) . . . . ?
C8B C13B C14B N4 7.6(5) . . . . ?
C8B C13B C12B C11B -1.6(4) . . . . ?
C8B C9B C10B C11B -1.2(5) . . . . ?
C2B C1B C6B C7B -175.5(3) . . . . ?
C2B C1B C6B C5B 2.1(4) . . . . ?
C2B C3B C4B C5B 2.3(5) . . . . ?
C15B N3 C7B C6B -178.6(3) . . . . ?
C15B C20B C19B C18B -53.9(3) . . . . ?
C7A N1 C15A C20A -139.3(3) . . . . ?
C7A N1 C15A C16A -15.0(4) . . . . ?
C6B C1B C2B C3B -1.9(4) . . . . ?
C9A C10A C11A C12A -3.4(5) . . . . ?
C15A N1 C7A C6A -177.5(3) . . . . ?
C15A C16A C17A C18A 56.8(3) . . . . ?
C11A C10A C9A C8A 0.2(5) . . . . ?
C3B C4B C5B C6B -2.2(5) . . . . ?
C10B C9B C8B O4 179.2(3) . . . . ?
C10B C9B C8B C13B 1.7(4) . . . . ?
C10B C11B C12B C13B 2.1(5) . . . . ?
C18B C17B C16B C15B 58.8(3) . . . . ?
C20A N2 C14A C13A -173.2(3) . . . . ?
C20A C15A C16A C17A -58.3(3) . . . . ?
C20A C19A C18A C17A 55.0(4) . . . . ?
C14B N4 C20B C19B -25.2(4) . . . . ?
C14B N4 C20B C15B -149.5(2) . . . . ?
C14B C13B C8B O4 -5.1(4) . . . . ?
C14B C13B C8B C9B 172.3(3) . . . . ?
C14B C13B C12B C11B -174.6(3) . . . . ?
C7B N3 C15B C20B -134.3(3) . . . . ?
C7B N3 C15B C16B -10.2(4) . . . . ?
C7B C6B C5B C4B 177.7(3) . . . . ?
C2A C3A C4A C5A -0.2(5) . . . . ?
C2A C1A C6A C7A -179.4(3) . . . . ?
C2A C1A C6A C5A 0.7(4) . . . . ?
C6A C5A C4A C3A -2.1(5) . . . . ?
C6A C1A C2A C3A -3.0(4) . . . . ?
C4A C5A C6A C7A -178.1(3) . . . . ?
C4A C5A C6A C1A 1.8(5) . . . . ?
C4A C3A C2A C1A 2.8(5) . . . . ?
C16A C15A C20A N2 -174.2(2) . . . . ?
C16A C15A C20A C19A 58.8(3) . . . . ?
C16A C17A C18A C19A -55.6(4) . . . . ?
C16B C17B C18B C19B -56.7(3) . . . . ?
C5B C6B C7B N3 169.9(3) . . . . ?
C12B C13B C8B O4 -177.7(3) . . . . ?
C12B C13B C8B C9B -0.3(4) . . . . ?
C12B C13B C14B N4 -179.7(3) . . . . ?
C18A C19A C20A N2 -178.0(2) . . . . ?
C18A C19A C20A C15A -56.1(3) . . . . ?

_olex2_date_sample_data_collection 2023-05-03
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.727
_oxdiff_exptl_absorpt_empirical_full_min 0.772

