# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_ld-240311-1-300k_auto
_database_code_depnum_ccdc_archive 'CCDC 2392645'
loop_
_audit_author_name
_audit_author_address
'dan Lu'
;nanchang university
China
;
_audit_update_record             
;
2024-10-22 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-10-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Fe, 2(C7 H14 N O)'
_chemical_formula_sum            'C14 H28 Cl4 Fe N2 O2'
_chemical_formula_weight         454.03
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Fe 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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.9615(3)
_cell_length_b                   9.5813(2)
_cell_length_c                   15.9455(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1980.24(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3900
_cell_measurement_temperature    299.97(10)
_cell_measurement_theta_max      76.3350
_cell_measurement_theta_min      4.3820
_shelx_estimated_absorpt_T_max   0.402
_shelx_estimated_absorpt_T_min   0.135
_exptl_absorpt_coefficient_mu    11.148
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7152
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.507
_diffrn_reflns_theta_min         4.396
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.97(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00 -50.00   0.50    1.01    -- -102.00  74.00-146.00   88
  2  ω    -67.00 -28.00   0.50    1.01    -- -102.00  61.00 -60.00   78
  3  ω    -58.00 -29.00   0.50    1.01    -- -102.00  61.00 -30.00   58
  4  ω   -113.00 -31.00   0.50    1.01    -- -102.00  79.00  96.00  164
  5  ω    -61.00 -32.00   0.50    1.01    -- -102.00  61.00  90.00   58
  6  ω    -19.00  24.00   0.50    0.25    --  -45.45  19.00   0.00   86
  7  ω    -15.00  23.00   0.50    0.25    --  -45.45  74.00-146.00   76
  8  ω      0.00  26.00   0.50    0.25    --  -45.45  19.00-150.00   52
  9  ω    -70.00 -29.00   0.50    0.25    --  -45.45  74.00-146.00   82
 10  ω     78.00 105.00   0.50    1.01    --  108.36 -94.00-150.00   54
 11  ω     36.00  74.00   0.50    1.01    --  108.36 -94.00-150.00   76
 12  ω     54.00  83.00   0.50    1.01    --  108.36 -68.00-152.00   58
 13  ω     46.00  71.00   0.50    1.01    --  108.36 -61.00-120.00   50
 14  ω     45.00  71.00   0.50    1.01    --  108.36 -61.00 -90.00   52
 15  ω    -27.00  12.00   0.50    0.25    --   45.45 -19.00  60.00   78
 16  ω     35.00  61.00   0.50    1.01    --  108.36 -61.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0083644000
_diffrn_orient_matrix_UB_12      -0.0837660000
_diffrn_orient_matrix_UB_13      0.0683648000
_diffrn_orient_matrix_UB_21      0.1227435000
_diffrn_orient_matrix_UB_22      -0.0576452000
_diffrn_orient_matrix_UB_23      -0.0413060000
_diffrn_orient_matrix_UB_31      0.1035762000
_diffrn_orient_matrix_UB_32      0.0614540000
_diffrn_orient_matrix_UB_33      0.0543819000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.571
_reflns_Friedel_fraction_full    0.786
_reflns_Friedel_fraction_max     0.709
_reflns_number_gt                3015
_reflns_number_total             3499
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Flack x determined using 944 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3499
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.064
_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)+(0.0859P)²+0.3764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1496
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O3-C8 = O1-C8
 1.45 with sigma of 0.01
3. Others
 Fixed Sof: H8A(0.64) H8B(0.36) O1(0.64) H1(0.64) O3(0.36) H3(0.36)
4.a Riding coordinates:
 O1(H1), O3(H3)
4.b Ternary CH refined with riding coordinates:
 N1(H1A), N2(H2), C4(H4), C3(H3A), C8(H8A), C8(H8B), C9(H9)
4.c Secondary CH2 refined with riding coordinates:
 C1(H1B,H1C), C6(H6A,H6B), C5(H5A,H5B), C14(H14A,H14B), C2(H2B,H2C), C10(H10A,
 H10B), C7(H7A,H7B), C12(H12A,H12B), C13(H13A,H13B), C11(H11A,H11B)
4.d Idealised tetrahedral OH refined as rotating group:
 O2(H2A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.74669(7) 0.74293(10) 0.66321(5) 0.0403(3) Uani 1 1 d . . . . .
Cl2 Cl 0.57020(11) 0.74568(19) 0.65798(8) 0.0502(3) Uani 1 1 d . . . . .
Cl3 Cl 0.81976(13) 0.7374(2) 0.79399(8) 0.0586(4) Uani 1 1 d . . . . .
Cl1 Cl 0.81278(18) 0.5535(2) 0.58903(12) 0.0678(6) Uani 1 1 d . . . . .
Cl4 Cl 0.79703(17) 0.9406(2) 0.58612(13) 0.0668(5) Uani 1 1 d . . . . .
N1 N 0.6080(3) 0.2492(6) 0.6134(3) 0.0410(9) Uani 1 1 d . . . . .
H1A H 0.677431 0.244459 0.637524 0.049 Uiso 1 1 calc R U . . .
O2 O 0.5078(5) 0.4095(6) 0.4448(4) 0.0703(16) Uani 1 1 d . . . . .
H2A H 0.447842 0.435908 0.440384 0.105 Uiso 1 1 calc R U . . .
C1 C 0.5554(6) 0.3773(7) 0.6456(5) 0.0537(18) Uani 1 1 d . . . . .
H1B H 0.590860 0.459886 0.625391 0.064 Uiso 1 1 calc R U . . .
H1C H 0.557258 0.378202 0.706423 0.064 Uiso 1 1 calc R U . . .
N2 N 0.8846(6) 0.3664(7) 0.8737(4) 0.0693(19) Uani 1 1 d . . . . .
H2 H 0.910397 0.454537 0.896742 0.083 Uiso 1 1 calc R U . . .
C6 C 0.4475(7) 0.1220(8) 0.5955(5) 0.062(2) Uani 1 1 d . . . . .
H6A H 0.392771 0.105560 0.635857 0.075 Uiso 1 1 calc R U . . .
H6B H 0.445954 0.047170 0.554569 0.075 Uiso 1 1 calc R U . . .
C5 C 0.6169(5) 0.2546(9) 0.5201(3) 0.0475(13) Uani 1 1 d . . . . .
H5A H 0.646842 0.168344 0.499463 0.057 Uiso 1 1 calc R U . . .
H5B H 0.661632 0.331062 0.503774 0.057 Uiso 1 1 calc R U . . .
C4 C 0.5099(5) 0.2751(7) 0.4823(4) 0.0482(15) Uani 1 1 d . . . . .
H4 H 0.497341 0.203745 0.439485 0.058 Uiso 1 1 calc R U . . .
C3 C 0.4298(5) 0.2623(8) 0.5515(4) 0.0498(14) Uani 1 1 d . . . . .
H3A H 0.360063 0.266237 0.527881 0.060 Uiso 1 1 calc R U . . .
C14 C 0.7310(6) 0.2263(12) 0.8549(6) 0.087(3) Uani 1 1 d . . . . .
H14A H 0.674403 0.233941 0.815345 0.105 Uiso 1 1 calc R U . . .
H14B H 0.706047 0.179206 0.904742 0.105 Uiso 1 1 calc R U . . .
C2 C 0.4448(6) 0.3783(7) 0.6157(5) 0.0548(18) Uani 1 1 d . . . . .
H2B H 0.428810 0.467847 0.590418 0.066 Uiso 1 1 calc R U . . .
H2C H 0.398648 0.364147 0.662791 0.066 Uiso 1 1 calc R U . . .
C10 C 0.9199(7) 0.3517(9) 0.7873(5) 0.065(2) Uani 1 1 d . . . . .
H10A H 0.902424 0.435214 0.755994 0.078 Uiso 1 1 calc R U . . .
H10B H 0.994341 0.341390 0.786599 0.078 Uiso 1 1 calc R U . . .
C7 C 0.5493(6) 0.1226(7) 0.6394(4) 0.0527(18) Uani 1 1 d . . . . .
H7A H 0.538864 0.123334 0.699637 0.063 Uiso 1 1 calc R U . . .
H7B H 0.587864 0.039238 0.624892 0.063 Uiso 1 1 calc R U . . .
C8 C 0.8733(6) 0.2330(13) 0.7484(5) 0.091(3) Uani 1 1 d D . . . .
H8A H 0.924748 0.178887 0.717312 0.109 Uiso 0.64 1 calc R U P A 1
H8B H 0.933680 0.176470 0.733874 0.109 Uiso 0.36 1 calc R U P B 2
C9 C 0.8208(9) 0.1420(8) 0.8152(8) 0.099(4) Uani 1 1 d . . . . .
H9 H 0.795569 0.054570 0.790740 0.119 Uiso 1 1 calc R U . . .
C12 C 0.9264(8) 0.2461(17) 0.9253(4) 0.111(4) Uani 1 1 d . . . . .
H12A H 1.000679 0.254004 0.930828 0.133 Uiso 1 1 calc R U . . .
H12B H 0.896196 0.247097 0.980973 0.133 Uiso 1 1 calc R U . . .
C13 C 0.7698(8) 0.3664(12) 0.8768(7) 0.093(3) Uani 1 1 d . . . . .
H13A H 0.746656 0.391521 0.932614 0.112 Uiso 1 1 calc R U . . .
H13B H 0.742820 0.434638 0.837551 0.112 Uiso 1 1 calc R U . . .
C11 C 0.8992(12) 0.1141(14) 0.8813(11) 0.135(6) Uani 1 1 d . . . . .
H11A H 0.960537 0.074284 0.856013 0.162 Uiso 1 1 calc R U . . .
H11B H 0.871991 0.047354 0.921318 0.162 Uiso 1 1 calc R U . . .
O1 O 0.7955(7) 0.2952(10) 0.6898(5) 0.073(3) Uani 0.64 1 d D . P C 1
H1 H 0.806966 0.327409 0.655066 0.110 Uiso 0.64 1 d R U P C 1
O3 O 0.7984(13) 0.1825(17) 0.6909(10) 0.076(5) Uani 0.36 1 d D . P C 2
H3 H 0.826573 0.175252 0.645098 0.114 Uiso 0.36 1 d R U P C 2


_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 Cl2 2.2891(16) . ?
Fe1 Cl3 2.2910(15) . ?
Fe1 Cl1 2.3296(19) . ?
Fe1 Cl4 2.3504(18) . ?
N1 H1A 0.9800 . ?
N1 C1 1.495(8) . ?
N1 C5 1.493(7) . ?
N1 C7 1.491(9) . ?
O2 H2A 0.8200 . ?
O2 C4 1.420(8) . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 C2 1.511(11) . ?
N2 H2 0.9800 . ?
N2 C10 1.458(10) . ?
N2 C12 1.517(13) . ?
N2 C13 1.489(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C3 1.534(10) . ?
C6 C7 1.494(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.525(9) . ?
C4 H4 0.9800 . ?
C4 C3 1.520(9) . ?
C3 H3A 0.9800 . ?
C3 C2 1.523(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C9 1.551(15) . ?
C14 C13 1.475(15) . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C8 1.430(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 C9 1.535(16) . ?
C8 O1 1.498(9) . ?
C8 O3 1.420(11) . ?
C9 H9 0.9800 . ?
C9 C11 1.488(17) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.488(18) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
O1 H1 0.6517 . ?
O3 H3 0.8199 . ?

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
Cl2 Fe1 Cl3 116.52(6) . . ?
Cl2 Fe1 Cl1 110.97(8) . . ?
Cl2 Fe1 Cl4 104.43(8) . . ?
Cl3 Fe1 Cl1 106.99(8) . . ?
Cl3 Fe1 Cl4 112.33(8) . . ?
Cl1 Fe1 Cl4 105.08(8) . . ?
C1 N1 H1A 108.8 . . ?
C5 N1 H1A 108.8 . . ?
C5 N1 C1 110.5(5) . . ?
C7 N1 H1A 108.8 . . ?
C7 N1 C1 109.9(5) . . ?
C7 N1 C5 110.2(5) . . ?
C4 O2 H2A 109.5 . . ?
N1 C1 H1B 109.8 . . ?
N1 C1 H1C 109.8 . . ?
N1 C1 C2 109.2(5) . . ?
H1B C1 H1C 108.3 . . ?
C2 C1 H1B 109.8 . . ?
C2 C1 H1C 109.8 . . ?
C10 N2 H2 109.2 . . ?
C10 N2 C12 109.1(6) . . ?
C10 N2 C13 110.2(8) . . ?
C12 N2 H2 109.2 . . ?
C13 N2 H2 109.2 . . ?
C13 N2 C12 109.8(8) . . ?
H6A C6 H6B 108.2 . . ?
C3 C6 H6A 109.6 . . ?
C3 C6 H6B 109.6 . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C7 C6 C3 110.1(6) . . ?
N1 C5 H5A 109.9 . . ?
N1 C5 H5B 109.9 . . ?
N1 C5 C4 109.1(5) . . ?
H5A C5 H5B 108.3 . . ?
C4 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
O2 C4 C5 107.5(5) . . ?
O2 C4 H4 109.6 . . ?
O2 C4 C3 111.5(6) . . ?
C5 C4 H4 109.6 . . ?
C3 C4 C5 108.9(5) . . ?
C3 C4 H4 109.6 . . ?
C6 C3 H3A 110.3 . . ?
C4 C3 C6 107.5(6) . . ?
C4 C3 H3A 110.3 . . ?
C4 C3 C2 110.0(6) . . ?
C2 C3 C6 108.2(5) . . ?
C2 C3 H3A 110.3 . . ?
H14A C14 H14B 108.4 . . ?
C9 C14 H14A 110.0 . . ?
C9 C14 H14B 110.0 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
C13 C14 C9 108.4(7) . . ?
C1 C2 C3 109.2(5) . . ?
C1 C2 H2B 109.8 . . ?
C1 C2 H2C 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C3 C2 H2C 109.8 . . ?
H2B C2 H2C 108.3 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C8 C10 N2 110.7(7) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
N1 C7 C6 108.9(5) . . ?
N1 C7 H7A 109.9 . . ?
N1 C7 H7B 109.9 . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C10 C8 H8A 110.6 . . ?
C10 C8 H8B 101.8 . . ?
C10 C8 C9 109.8(6) . . ?
C10 C8 O1 103.8(9) . . ?
C9 C8 H8A 110.6 . . ?
C9 C8 H8B 101.8 . . ?
O1 C8 H8A 110.6 . . ?
O1 C8 C9 111.1(7) . . ?
O3 C8 C10 147.2(12) . . ?
O3 C8 H8B 101.8 . . ?
O3 C8 C9 87.2(11) . . ?
C14 C9 H9 110.9 . . ?
C8 C9 C14 108.6(7) . . ?
C8 C9 H9 110.9 . . ?
C11 C9 C14 108.5(12) . . ?
C11 C9 C8 106.9(9) . . ?
C11 C9 H9 110.9 . . ?
N2 C12 H12A 110.2 . . ?
N2 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C11 C12 N2 107.8(7) . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
N2 C13 H13A 109.8 . . ?
N2 C13 H13B 109.8 . . ?
C14 C13 N2 109.4(7) . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C9 C11 C12 110.1(9) . . ?
C9 C11 H11A 109.6 . . ?
C9 C11 H11B 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
C8 O1 H1 124.4 . . ?
C8 O3 H3 107.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O1 0.98 1.81 2.754(9) 161.0 . yes
N1 H1A O3 0.98 1.88 2.834(15) 163.4 . yes
N2 H2 O2 0.98 1.85 2.800(8) 163.7 2_665 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -9.3(8) . . . . ?
N1 C5 C4 O2 112.9(7) . . . . ?
N1 C5 C4 C3 -8.0(8) . . . . ?
O2 C4 C3 C6 -172.7(6) . . . . ?
O2 C4 C3 C2 -55.0(7) . . . . ?
C1 N1 C5 C4 -55.7(8) . . . . ?
C1 N1 C7 C6 66.9(7) . . . . ?
N2 C10 C8 C9 -12.6(10) . . . . ?
N2 C10 C8 O1 106.3(8) . . . . ?
N2 C10 C8 O3 105(2) . . . . ?
N2 C12 C11 C9 -13.6(15) . . . . ?
C6 C3 C2 C1 63.9(7) . . . . ?
C5 N1 C1 C2 66.2(7) . . . . ?
C5 N1 C7 C6 -55.0(7) . . . . ?
C5 C4 C3 C6 -54.2(7) . . . . ?
C5 C4 C3 C2 63.4(7) . . . . ?
C4 C3 C2 C1 -53.3(7) . . . . ?
C3 C6 C7 N1 -10.0(9) . . . . ?
C14 C9 C11 C12 -50.6(14) . . . . ?
C10 N2 C12 C11 -52.1(12) . . . . ?
C10 N2 C13 C14 68.9(11) . . . . ?
C10 C8 C9 C14 64.6(9) . . . . ?
C10 C8 C9 C11 -52.2(12) . . . . ?
C7 N1 C1 C2 -55.5(6) . . . . ?
C7 N1 C5 C4 65.9(7) . . . . ?
C7 C6 C3 C4 65.8(8) . . . . ?
C7 C6 C3 C2 -53.0(8) . . . . ?
C8 C9 C11 C12 66.4(14) . . . . ?
C9 C14 C13 N2 -14.2(12) . . . . ?
C12 N2 C10 C8 67.8(9) . . . . ?
C12 N2 C13 C14 -51.3(11) . . . . ?
C13 N2 C10 C8 -52.8(10) . . . . ?
C13 N2 C12 C11 68.7(10) . . . . ?
C13 C14 C9 C8 -47.8(10) . . . . ?
C13 C14 C9 C11 68.0(11) . . . . ?
O1 C8 C9 C14 -49.6(10) . . . . ?
O1 C8 C9 C11 -166.5(10) . . . . ?
O3 C8 C9 C14 -86.6(10) . . . . ?
O3 C8 C9 C11 156.6(12) . . . . ?

_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 3.423
_oxdiff_exptl_absorpt_empirical_full_min 0.249
_chemical_properties_physical    Oxygen-sensitive
####################################################################### 
# 
# 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_ld-240323-1
_database_code_depnum_ccdc_archive 'CCDC 2392646'
loop_
_audit_author_name
_audit_author_address
'dan Lu'
;nanchang university
China
;
_audit_update_record             
;
2024-10-22 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-09-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Fe, C7 H14 N O, C7 H12 N O'
_chemical_formula_sum            'C14 H26 Cl4 Fe N2 O2'
_chemical_formula_weight         452.02
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Fe Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.6552(14)
_cell_length_b                   13.0538(15)
_cell_length_c                   16.078(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2026.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3573
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8930
_cell_measurement_theta_min      2.5890
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.700
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.60a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11729
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.861
_diffrn_reflns_theta_min         2.461
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00  71.00   0.50    2.00    --   20.00  54.00-180.00   68
  2  ω     78.00 109.00   0.50    2.00    --   20.00  54.00-180.00   62
  3  ω    -39.00 104.00   0.50    2.00    --   20.00  54.00  60.00  286
  4  ω    -74.00  28.00   0.50    2.00    --   20.00  54.00   0.00  204
  5  ω      9.00  34.00   0.50    2.00    --   20.00  54.00-150.00   50
  6  ω    -28.00  -3.00   0.50    2.00    --   20.00  54.00-180.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0051471000
_diffrn_orient_matrix_UB_12      -0.0222484000
_diffrn_orient_matrix_UB_13      -0.0401069000
_diffrn_orient_matrix_UB_21      0.0220244000
_diffrn_orient_matrix_UB_22      -0.0468222000
_diffrn_orient_matrix_UB_23      0.0181144000
_diffrn_orient_matrix_UB_31      -0.0698798000
_diffrn_orient_matrix_UB_32      -0.0163819000
_diffrn_orient_matrix_UB_33      0.0028586000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.886
_reflns_number_gt                3900
_reflns_number_total             5445
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Flack x determined using 1310 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(19)
_refine_ls_extinction_coef       0.044(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         5445
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.149
_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)+(0.0938P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1683
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1-C8
 1.02 with sigma of 0.02
3. Others
 Fixed Sof: O1(0.5) H1B(0.5) O1A(0.5) H1AA(0.5)
4.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2B), C1(H1A), C2(H2A)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C5(H5A,H5B), C9(H9A,H9B), C3(H3A,H3B), C11(H11A,
 H11B), C4(H4A,H4B), C13(H13A,H13B), C14(H14A,H14B), C10(H10A,H10B)
4.c Tetrahedral OH refined with riding coordinates:
 O1(H1B), O1A(H1AA)
4.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.49309(8) 0.49669(5) 0.41310(4) 0.0417(2) Uani 1 1 d . . . . .
Cl4 Cl 0.49606(16) 0.32027(8) 0.40802(8) 0.0509(3) Uani 1 1 d . . . . .
Cl1 Cl 0.4885(2) 0.56969(11) 0.54423(8) 0.0608(4) Uani 1 1 d . . . . .
Cl2 Cl 0.30313(19) 0.56257(14) 0.33928(11) 0.0695(5) Uani 1 1 d . . . . .
Cl3 Cl 0.69068(19) 0.54707(14) 0.33643(13) 0.0707(5) Uani 1 1 d . . . . .
N1 N 0.0004(5) 0.3586(3) 0.3635(2) 0.0423(8) Uani 1 1 d . . . . .
H1 H -0.003192 0.427473 0.387701 0.051 Uiso 1 1 calc R U . . .
C6 C -0.1264(6) 0.3005(5) 0.3894(4) 0.0546(17) Uani 1 1 d . . . . .
H6A H -0.208695 0.339405 0.375216 0.066 Uiso 1 1 calc R U . . .
H6B H -0.125516 0.289938 0.449068 0.066 Uiso 1 1 calc R U . . .
O1 O 0.0478(8) 0.5481(6) 0.4384(5) 0.0468(18) Uiso 0.5 1 d D . P A 1
H1B H 0.042209 0.490232 0.457915 0.070 Uiso 0.5 1 calc R U P A 1
C7 C -0.1287(7) 0.1974(6) 0.3448(5) 0.067(2) Uani 1 1 d . . . . .
H7A H -0.202182 0.196730 0.303631 0.080 Uiso 1 1 calc R U . . .
H7B H -0.146360 0.143012 0.384482 0.080 Uiso 1 1 calc R U . . .
O2 O 0.1588(6) 0.2569(3) 0.1944(3) 0.0742(15) Uani 1 1 d . . . . .
H2 H 0.184856 0.197358 0.190134 0.111 Uiso 1 1 calc R U . . .
C5 C 0.0048(8) 0.3675(4) 0.2709(3) 0.0503(12) Uani 1 1 d . . . . .
H5A H 0.080843 0.411558 0.254408 0.060 Uiso 1 1 calc R U . . .
H5B H -0.080779 0.397590 0.250776 0.060 Uiso 1 1 calc R U . . .
C9 C 0.1004(9) 0.6704(5) 0.5364(5) 0.073(2) Uani 1 1 d . . . . .
H9A H 0.088451 0.744182 0.535992 0.087 Uiso 1 1 calc R U . . .
H9B H 0.184102 0.654310 0.505719 0.087 Uiso 1 1 calc R U . . .
N2 N 0.1145(7) 0.6337(5) 0.6243(5) 0.083(2) Uani 1 1 d . . . . .
H2B H 0.201767 0.659236 0.647532 0.100 Uiso 1 1 calc R U . . .
C1 C 0.0242(6) 0.2592(4) 0.2325(4) 0.0501(13) Uani 1 1 d . . . . .
H1A H -0.047307 0.246682 0.190484 0.060 Uiso 1 1 calc R U . . .
C2 C 0.0135(7) 0.1797(4) 0.3016(4) 0.0525(14) Uani 1 1 d . . . . .
H2A H 0.018251 0.110341 0.278417 0.063 Uiso 1 1 calc R U . . .
C3 C 0.1273(6) 0.1957(5) 0.3644(5) 0.0580(17) Uani 1 1 d . . . . .
H3A H 0.113660 0.149821 0.411152 0.070 Uiso 1 1 calc R U . . .
H3B H 0.216011 0.179704 0.339221 0.070 Uiso 1 1 calc R U . . .
C11 C -0.0231(10) 0.4809(5) 0.6052(5) 0.090(3) Uani 1 1 d . . . . .
H11A H -0.070212 0.456603 0.654722 0.108 Uiso 1 1 calc R U . . .
H11B H -0.015197 0.424153 0.566552 0.108 Uiso 1 1 calc R U . . .
C4 C 0.1280(6) 0.3048(5) 0.3946(4) 0.0562(17) Uani 1 1 d . . . . .
H4A H 0.129762 0.306019 0.454949 0.067 Uiso 1 1 calc R U . . .
H4B H 0.210115 0.339604 0.374402 0.067 Uiso 1 1 calc R U . . .
C13 C -0.1345(11) 0.6492(8) 0.6297(8) 0.120(4) Uani 1 1 d . . . . .
H13A H -0.172155 0.710449 0.604120 0.144 Uiso 1 1 calc R U . . .
H13B H -0.202741 0.623302 0.668705 0.144 Uiso 1 1 calc R U . . .
C8 C -0.0173(10) 0.6223(5) 0.4964(4) 0.085(3) Uani 1 1 d D . . . .
C14 C -0.0066(15) 0.6760(6) 0.6754(4) 0.114(4) Uani 1 1 d . . . . .
H14A H -0.007564 0.645615 0.730477 0.137 Uiso 1 1 calc R U . . .
H14B H 0.001299 0.749763 0.681227 0.137 Uiso 1 1 calc R U . . .
C12 C -0.1092(8) 0.5705(7) 0.5641(7) 0.100(3) Uani 1 1 d . . . . .
C10 C 0.1144(10) 0.5184(6) 0.6271(7) 0.096(3) Uani 1 1 d . . . . .
H10A H 0.182268 0.491709 0.588202 0.115 Uiso 1 1 calc R U . . .
H10B H 0.139032 0.495156 0.682436 0.115 Uiso 1 1 calc R U . . .
O1A O -0.0652(13) 0.5517(11) 0.4415(9) 0.098(4) Uiso 0.5 1 d . . P A 2
H1AA H -0.063592 0.494757 0.463063 0.147 Uiso 0.5 1 calc R U P A 2


_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 Cl4 2.3046(13) . ?
Fe1 Cl1 2.3141(15) . ?
Fe1 Cl2 2.3478(18) . ?
Fe1 Cl3 2.3647(17) . ?
N1 H1 0.9800 . ?
N1 C6 1.498(7) . ?
N1 C5 1.495(6) . ?
N1 C4 1.504(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.525(9) . ?
O1 H1B 0.8200 . ?
O1 C8 1.484(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C2 1.556(9) . ?
O2 H2 0.8200 . ?
O2 C1 1.436(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C1 1.553(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 N2 1.499(9) . ?
C9 C8 1.448(11) . ?
N2 H2B 0.9800 . ?
N2 C14 1.533(12) . ?
N2 C10 1.506(10) . ?
C1 H1A 0.9800 . ?
C1 C2 1.524(7) . ?
C2 H2A 0.9800 . ?
C2 C3 1.507(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.505(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.580(12) . ?
C11 C10 1.458(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.479(13) . ?
C13 C12 1.492(13) . ?
C8 C12 1.558(14) . ?
C8 O1A 1.358(15) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
O1A H1AA 0.8200 . ?

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
Cl4 Fe1 Cl1 116.36(5) . . ?
Cl4 Fe1 Cl2 110.97(7) . . ?
Cl4 Fe1 Cl3 104.44(7) . . ?
Cl1 Fe1 Cl2 107.14(7) . . ?
Cl1 Fe1 Cl3 112.07(8) . . ?
Cl2 Fe1 Cl3 105.36(7) . . ?
C6 N1 H1 109.0 . . ?
C6 N1 C4 109.9(4) . . ?
C5 N1 H1 109.0 . . ?
C5 N1 C6 109.8(5) . . ?
C5 N1 C4 110.2(5) . . ?
C4 N1 H1 109.0 . . ?
N1 C6 H6A 109.8 . . ?
N1 C6 H6B 109.8 . . ?
N1 C6 C7 109.2(5) . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
C8 O1 H1B 109.5 . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
C6 C7 C2 109.1(5) . . ?
H7A C7 H7B 108.3 . . ?
C2 C7 H7A 109.9 . . ?
C2 C7 H7B 109.9 . . ?
C1 O2 H2 109.5 . . ?
N1 C5 H5A 109.8 . . ?
N1 C5 H5B 109.8 . . ?
N1 C5 C1 109.2(4) . . ?
H5A C5 H5B 108.3 . . ?
C1 C5 H5A 109.8 . . ?
C1 C5 H5B 109.8 . . ?
H9A C9 H9B 108.1 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 N2 110.6(6) . . ?
C9 N2 H2B 109.2 . . ?
C9 N2 C14 108.7(6) . . ?
C9 N2 C10 110.3(7) . . ?
C14 N2 H2B 109.2 . . ?
C10 N2 H2B 109.2 . . ?
C10 N2 C14 110.1(7) . . ?
O2 C1 C5 107.3(5) . . ?
O2 C1 H1A 109.9 . . ?
O2 C1 C2 111.0(5) . . ?
C5 C1 H1A 109.9 . . ?
C2 C1 C5 108.8(4) . . ?
C2 C1 H1A 109.9 . . ?
C7 C2 H2A 110.4 . . ?
C1 C2 C7 106.5(5) . . ?
C1 C2 H2A 110.4 . . ?
C3 C2 C7 108.9(5) . . ?
C3 C2 C1 110.1(5) . . ?
C3 C2 H2A 110.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 C2 110.5(5) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C10 C11 C12 109.3(6) . . ?
N1 C4 C3 109.3(5) . . ?
N1 C4 H4A 109.8 . . ?
N1 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C14 C13 C12 112.2(7) . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
O1 C8 C12 113.4(6) . . ?
C9 C8 O1 103.3(8) . . ?
C9 C8 C12 108.9(6) . . ?
O1A C8 C9 148.2(10) . . ?
O1A C8 C12 88.0(8) . . ?
N2 C14 H14A 110.4 . . ?
N2 C14 H14B 110.4 . . ?
C13 C14 N2 106.6(6) . . ?
C13 C14 H14A 110.4 . . ?
C13 C14 H14B 110.4 . . ?
H14A C14 H14B 108.6 . . ?
C13 C12 C11 107.4(9) . . ?
C13 C12 C8 106.8(8) . . ?
C8 C12 C11 108.3(6) . . ?
N2 C10 H10A 109.8 . . ?
N2 C10 H10B 109.8 . . ?
C11 C10 N2 109.2(6) . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C8 O1A H1AA 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O1 0.98 1.84 2.789(9) 162.0 . yes
N1 H1 O1A 0.98 1.93 2.885(15) 163.3 . yes
C6 H6A O1A 0.97 3.28 3.435(16) 91.1 . yes
O1 H1B N1 0.82 2.33 2.789(9) 116.3 . yes
O2 H2 Cl3 0.82 2.34 3.140(5) 165.4 3_645 yes
O2 H2 O1A 0.82 3.07 3.574(16) 122.0 3_545 yes
N2 H2B O2 0.98 1.89 2.846(7) 163.8 2_565 yes
C3 H3B O2 0.97 2.60 2.863(9) 95.9 . yes
C11 H11B O1 0.97 2.69 2.904(11) 92.8 . yes
C4 H4B Cl4 0.97 2.82 3.566(6) 133.8 . yes
C4 H4B O2 0.97 3.13 3.292(9) 91.1 . yes
C14 H14B O2 0.97 3.29 3.484(15) 93.4 2_565 yes
C10 H10A O1 0.97 2.83 3.125(13) 98.3 . yes
O1A H1AA N1 0.82 2.47 2.885(15) 112.5 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C6 C7 C2 10.7(8) . . . . ?
N1 C5 C1 O2 -112.9(6) . . . . ?
N1 C5 C1 C2 7.3(7) . . . . ?
C6 N1 C5 C1 -65.9(6) . . . . ?
C6 N1 C4 C3 55.3(6) . . . . ?
C6 C7 C2 C1 -67.1(7) . . . . ?
C6 C7 C2 C3 51.7(7) . . . . ?
O1 C8 C12 C11 49.3(8) . . . . ?
O1 C8 C12 C13 164.8(8) . . . . ?
C7 C2 C3 C4 -63.5(7) . . . . ?
O2 C1 C2 C7 173.6(5) . . . . ?
O2 C1 C2 C3 55.7(6) . . . . ?
C5 N1 C6 C7 54.9(6) . . . . ?
C5 N1 C4 C3 -65.8(7) . . . . ?
C5 C1 C2 C7 55.7(6) . . . . ?
C5 C1 C2 C3 -62.2(6) . . . . ?
C9 N2 C14 C13 51.9(9) . . . . ?
C9 N2 C10 C11 -69.0(10) . . . . ?
C9 C8 C12 C11 -65.0(8) . . . . ?
C9 C8 C12 C13 50.4(10) . . . . ?
N2 C9 C8 O1 -106.9(7) . . . . ?
N2 C9 C8 C12 13.9(9) . . . . ?
N2 C9 C8 O1A -105.1(16) . . . . ?
C1 C2 C3 C4 52.9(7) . . . . ?
C2 C3 C4 N1 9.4(8) . . . . ?
C4 N1 C6 C7 -66.4(6) . . . . ?
C4 N1 C5 C1 55.2(7) . . . . ?
C8 C9 N2 C14 -69.0(8) . . . . ?
C8 C9 N2 C10 51.8(9) . . . . ?
C14 N2 C10 C11 51.0(10) . . . . ?
C14 C13 C12 C11 48.6(12) . . . . ?
C14 C13 C12 C8 -67.4(11) . . . . ?
C12 C11 C10 N2 14.9(11) . . . . ?
C12 C13 C14 N2 14.3(12) . . . . ?
C10 N2 C14 C13 -69.1(9) . . . . ?
C10 C11 C12 C13 -67.0(10) . . . . ?
C10 C11 C12 C8 48.0(9) . . . . ?
O1A C8 C12 C11 87.5(9) . . . . ?
O1A C8 C12 C13 -157.0(10) . . . . ?

_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 17.298
_oxdiff_exptl_absorpt_empirical_full_min 0.585
_chemical_properties_physical    Oxygen-sensitive
