# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_tx13927_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2305303'
loop_
_audit_author_name
_audit_author_address
'Qaiser Mahmood'
;Chesmitry and Chemical Engineering Guangdong Laboratory
China
;
_audit_update_record             
;
2023-11-27 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_audit_creation_date             2023-11-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C51 H54 Fe N6), 3(Cl4 Fe), Cl, 1[], 1[]'
_chemical_formula_sum            'C102 H108 Cl13 Fe5 N12'
_chemical_formula_weight         2242.10
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H 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'

_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      trigonal
_space_group_IT_number           143
_space_group_name_H-M_alt        'P 3'
_space_group_name_Hall           'P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'

_cell_length_a                   12.4440(5)
_cell_length_b                   12.4440(5)
_cell_length_c                   20.0425(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2687.9(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4234
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      75.3310
_cell_measurement_theta_min      2.2040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1155
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10315
_diffrn_reflns_point_group_measured_fraction_full 0.841
_diffrn_reflns_point_group_measured_fraction_max 0.777
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.354
_diffrn_reflns_theta_min         2.204
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  27.00   0.50    1.00    --  -46.17  49.00  34.00  158
  2  ω   -161.00-135.00   0.50    4.00    -- -104.50 -99.00 -27.00   52
  3  ω   -170.00 -85.00   0.50    4.00    -- -104.50 -65.00-167.00  170
  4  ω     42.00  69.00   0.50    4.00    --  108.85 -65.00-167.00   54
  5  ω    -14.00  27.00   0.50    1.00    --  -46.17  19.00 -90.00   82
  6  ω    -23.00  23.00   0.50    1.00    --  -46.17  19.00-180.00   92
  7  ω   -152.00 -90.00   0.50    4.00    -- -104.50 -45.00-120.00  124
  8  ω    -66.00 -31.00   0.50    4.00    -- -104.50  61.00  90.00   70
  9  ω   -173.00 -94.00   0.50    4.00    -- -104.50 -45.00 -60.00  158
 10  ω     47.00  72.00   0.50    4.00    --  108.85 -61.00-150.00   50
 11  ω     37.00  74.00   0.50    4.00    --  108.85 -61.00   0.00   74
 12  ω    104.00 177.00   0.50    4.00    --  108.85  45.00  90.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0673570000
_diffrn_orient_matrix_UB_12      -0.0559267000
_diffrn_orient_matrix_UB_13      -0.0390265000
_diffrn_orient_matrix_UB_21      -0.0534397000
_diffrn_orient_matrix_UB_22      -0.1111186000
_diffrn_orient_matrix_UB_23      0.0481348000
_diffrn_orient_matrix_UB_31      -0.1144203000
_diffrn_orient_matrix_UB_32      -0.0699796000
_diffrn_orient_matrix_UB_33      -0.0453652000
_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              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.644
_reflns_Friedel_fraction_full    0.684
_reflns_Friedel_fraction_max     0.608
_reflns_number_gt                4568
_reflns_number_total             5957
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_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         0.492
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.23(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         5957
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+1.5094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1450
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C18 \\sim N3 \\sim C19 \\sim C20 \\sim C21 \\sim C28: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 1.7A
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(Cl5A)=1-FVAR(1)
 Sof(Fe5A)=Sof(Cl6A)=0.33333*(1-FVAR(2))
 Sof(Fe5)=Sof(Cl6)=0.33333*FVAR(2)
 Sof(Cl5)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C22(H22A,
 H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
;
_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 0.333333 -0.333333 0.78022(14) 0.0239(6) Uani 1 3 d S T P . .
N1 N 0.4356(9) -0.1744(9) 0.8279(5) 0.0275(19) Uani 1 1 d . . . . .
N2 N 0.4876(9) -0.2583(9) 0.7274(5) 0.030(2) Uani 1 1 d . . . . .
C1 C 0.5095(10) -0.3151(10) 0.6755(6) 0.034(2) Uani 1 1 d . . . . .
H1 H 0.448792 -0.397932 0.664637 0.040 Uiso 1 1 calc R U . . .
C2 C 0.6157(11) -0.2573(12) 0.6384(6) 0.035(3) Uani 1 1 d . . . . .
H2 H 0.630280 -0.300276 0.603574 0.043 Uiso 1 1 calc R U . . .
C3 C 0.7006(11) -0.1362(12) 0.6524(6) 0.035(3) Uani 1 1 d . . . . .
H3 H 0.773236 -0.095319 0.625681 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6854(10) -0.0721(11) 0.7026(6) 0.035(3) Uani 1 1 d . . . . .
C5 C 0.7823(12) 0.0646(12) 0.7112(7) 0.040(3) Uani 1 1 d . . . . .
H5A H 0.738789 0.111843 0.718966 0.048 Uiso 1 1 calc R U . . .
H5B H 0.829324 0.095160 0.668954 0.048 Uiso 1 1 calc R U . . .
C6 C 0.8757(11) 0.0928(12) 0.7689(7) 0.045(3) Uani 1 1 d . . . . .
H6A H 0.938913 0.072164 0.753631 0.054 Uiso 1 1 calc R U . . .
H6B H 0.918968 0.183045 0.777952 0.054 Uiso 1 1 calc R U . . .
C7 C 0.8210(13) 0.0244(14) 0.8345(7) 0.045(3) Uani 1 1 d . . . . .
H7A H 0.889614 0.041243 0.865466 0.054 Uiso 1 1 calc R U . . .
H7B H 0.774468 -0.065997 0.825694 0.054 Uiso 1 1 calc R U . . .
C8 C 0.7325(13) 0.0626(15) 0.8689(9) 0.058(4) Uani 1 1 d . . . . .
H8A H 0.705316 0.018636 0.912115 0.069 Uiso 1 1 calc R U . . .
H8B H 0.780077 0.152626 0.878448 0.069 Uiso 1 1 calc R U . . .
C9 C 0.6168(11) 0.0352(11) 0.8283(7) 0.038(3) Uani 1 1 d . . . . .
H9A H 0.562950 0.053239 0.856984 0.045 Uiso 1 1 calc R U . . .
H9B H 0.643786 0.094012 0.790386 0.045 Uiso 1 1 calc R U . . .
C10 C 0.5391(10) -0.0940(10) 0.8009(6) 0.030(2) Uani 1 1 d . . . . .
C11 C 0.5741(10) -0.1403(9) 0.7423(6) 0.024(2) Uani 1 1 d . . . . .
C12 C 0.3948(11) -0.1410(11) 0.8887(7) 0.036(3) Uani 1 1 d . . . . .
C13 C 0.3093(11) -0.0986(11) 0.8820(6) 0.035(3) Uani 1 1 d . . . . .
H13 H 0.278649 -0.094143 0.839264 0.042 Uiso 1 1 calc R U . . .
C14 C 0.2706(13) -0.0634(13) 0.9389(8) 0.049(4) Uani 1 1 d . . . . .
H14 H 0.214911 -0.032377 0.935052 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3118(15) -0.0731(14) 0.9993(8) 0.051(4) Uani 1 1 d . . . . .
H15 H 0.282956 -0.051326 1.038051 0.062 Uiso 1 1 calc R U . . .
C16 C 0.3964(18) -0.1146(16) 1.0057(7) 0.057(4) Uani 1 1 d . . . . .
H16 H 0.425669 -0.119883 1.048664 0.069 Uiso 1 1 calc R U . . .
C17 C 0.4386(13) -0.1487(12) 0.9494(6) 0.041(3) Uani 1 1 d . . . . .
H17 H 0.496646 -0.176707 0.953561 0.049 Uiso 1 1 calc R U . . .
Fe2 Fe 0.666667 0.333333 0.38337(14) 0.0238(6) Uani 1 3 d S T P . .
N3 N 0.5109(8) 0.2591(8) 0.4369(5) 0.0250(18) Uani 1 1 d . U . . .
N4 N 0.5670(9) 0.1771(9) 0.3355(5) 0.0268(19) Uani 1 1 d . . . . .
C18 C 0.4892(10) 0.3157(10) 0.4865(5) 0.029(2) Uani 1 1 d . U . . .
H18 H 0.548562 0.399622 0.496208 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3829(11) 0.2564(12) 0.5247(6) 0.035(3) Uani 1 1 d . U . . .
H19 H 0.369943 0.299938 0.559830 0.042 Uiso 1 1 calc R U . . .
C20 C 0.2956(11) 0.1348(11) 0.5122(6) 0.036(3) Uani 1 1 d . U . . .
H20 H 0.222190 0.093721 0.538315 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3175(10) 0.0715(10) 0.4595(6) 0.028(2) Uani 1 1 d . U . . .
C22 C 0.2197(11) -0.0620(12) 0.4515(7) 0.038(3) Uani 1 1 d . . . . .
H22A H 0.174259 -0.091536 0.494187 0.046 Uiso 1 1 calc R U . . .
H22B H 0.261307 -0.110832 0.442902 0.046 Uiso 1 1 calc R U . . .
C23 C 0.1265(12) -0.0891(12) 0.3965(7) 0.044(3) Uani 1 1 d . . . . .
H23A H 0.078990 -0.179919 0.389127 0.053 Uiso 1 1 calc R U . . .
H23B H 0.067186 -0.063186 0.411710 0.053 Uiso 1 1 calc R U . . .
C24 C 0.1807(11) -0.0269(12) 0.3313(8) 0.046(3) Uani 1 1 d . . . . .
H24A H 0.111196 -0.045795 0.300561 0.056 Uiso 1 1 calc R U . . .
H24B H 0.225677 0.063812 0.338939 0.056 Uiso 1 1 calc R U . . .
C25 C 0.2661(13) -0.0588(13) 0.2969(7) 0.047(3) Uani 1 1 d . . . . .
H25A H 0.292604 -0.011135 0.254651 0.056 Uiso 1 1 calc R U . . .
H25B H 0.218721 -0.147800 0.284856 0.056 Uiso 1 1 calc R U . . .
C26 C 0.3847(12) -0.0353(12) 0.3352(7) 0.040(3) Uani 1 1 d . . . . .
H26A H 0.359743 -0.093605 0.373227 0.048 Uiso 1 1 calc R U . . .
H26B H 0.436635 -0.053417 0.305030 0.048 Uiso 1 1 calc R U . . .
C27 C 0.4609(11) 0.0943(10) 0.3609(6) 0.030(2) Uani 1 1 d . . . . .
C28 C 0.4238(10) 0.1355(10) 0.4212(6) 0.030(2) Uani 1 1 d . U . . .
C29 C 0.6089(10) 0.1419(11) 0.2775(6) 0.031(2) Uani 1 1 d . . . . .
C30 C 0.5607(12) 0.1475(13) 0.2143(7) 0.043(3) Uani 1 1 d . . . . .
H30 H 0.502002 0.174857 0.210761 0.052 Uiso 1 1 calc R U . . .
C31 C 0.5994(15) 0.1133(14) 0.1582(8) 0.051(4) Uani 1 1 d . . . . .
H31 H 0.567798 0.117697 0.115752 0.061 Uiso 1 1 calc R U . . .
C32 C 0.6830(16) 0.0730(15) 0.1627(9) 0.059(4) Uani 1 1 d . . . . .
H32 H 0.710049 0.050320 0.123637 0.071 Uiso 1 1 calc R U . . .
C33 C 0.7291(13) 0.0651(12) 0.2261(8) 0.048(3) Uani 1 1 d . . . . .
H33 H 0.786143 0.035731 0.229642 0.057 Uiso 1 1 calc R U . . .
C34 C 0.6912(10) 0.1001(11) 0.2827(7) 0.039(3) Uani 1 1 d . . . . .
H34 H 0.722271 0.095015 0.325126 0.047 Uiso 1 1 calc R U . . .
Fe3 Fe 0.333333 -0.333333 0.47910(19) 0.0346(7) Uani 1 3 d S T P . .
Cl1 Cl 0.4620(3) -0.1443(3) 0.5137(2) 0.0465(9) Uani 1 1 d . . . . .
Cl2 Cl 0.333333 -0.333333 0.3694(3) 0.0470(14) Uani 1 3 d S T P . .
Fe4 Fe 0.666667 0.333333 0.68452(19) 0.0350(8) Uani 1 3 d S T P . .
Cl3 Cl 0.5378(3) 0.1448(3) 0.6500(2) 0.0491(9) Uani 1 1 d . . . . .
Cl4 Cl 0.666667 0.333333 0.7943(3) 0.0491(15) Uani 1 3 d S T P . .
Cl7 Cl 1.000000 0.000000 0.5818(4) 0.0334(4) Uani 1 3 d S T P . .
Fe5 Fe 1.000000 0.000000 1.1013(6) 0.036(2) Uani 0.502(13) 3 d S T P A 1
Cl5 Cl 0.8201(7) -0.1431(7) 1.1384(4) 0.051(2) Uani 0.502(13) 1 d . . P A 1
Cl6 Cl 1.000000 0.000000 0.9914(7) 0.059(4) Uani 0.502(13) 3 d S T P A 1
Fe5A Fe 1.000000 0.000000 1.0639(6) 0.034(2) Uani 0.498(13) 3 d S T P A 2
Cl5A Cl 0.8569(7) 0.0372(8) 1.0246(4) 0.049(2) Uani 0.498(13) 1 d . . P A 2
Cl6A Cl 1.000000 0.000000 1.1728(7) 0.058(4) Uani 0.498(13) 3 d S T 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 N1 1.981(10) . ?
Fe1 N1 1.981(10) 3_655 ?
Fe1 N1 1.981(10) 2_545 ?
Fe1 N2 1.971(10) 2_545 ?
Fe1 N2 1.971(10) 3_655 ?
Fe1 N2 1.971(10) . ?
N1 C10 1.291(15) . ?
N1 C12 1.458(15) . ?
N2 C1 1.359(15) . ?
N2 C11 1.350(15) . ?
C1 H1 0.9500 . ?
C1 C2 1.366(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.369(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.356(18) . ?
C4 C5 1.525(18) . ?
C4 C11 1.448(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.552(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.53(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.56(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.536(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.506(17) . ?
C10 C11 1.467(16) . ?
C12 C13 1.411(17) . ?
C12 C17 1.356(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.34(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.39(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.40(2) . ?
C17 H17 0.9500 . ?
Fe2 N3 1.992(9) . ?
Fe2 N3 1.993(9) 2_655 ?
Fe2 N3 1.993(9) 3_665 ?
Fe2 N4 1.956(10) 3_665 ?
Fe2 N4 1.956(10) . ?
Fe2 N4 1.956(10) 2_655 ?
N3 C18 1.323(13) . ?
N3 C28 1.404(14) . ?
N4 C27 1.305(16) . ?
N4 C29 1.429(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.423(17) . ?
C21 C22 1.499(16) . ?
C21 C28 1.385(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.511(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.50(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.48(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.556(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.495(17) . ?
C27 C28 1.474(17) . ?
C29 C30 1.420(18) . ?
C29 C34 1.364(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.37(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.36(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.42(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(18) . ?
C34 H34 0.9500 . ?
Fe3 Cl1 2.193(3) 3_655 ?
Fe3 Cl1 2.193(3) . ?
Fe3 Cl1 2.193(3) 2_545 ?
Fe3 Cl2 2.198(8) . ?
Fe4 Cl3 2.189(3) 2_655 ?
Fe4 Cl3 2.189(3) . ?
Fe4 Cl3 2.189(3) 3_665 ?
Fe4 Cl4 2.200(8) . ?
Fe5 Cl5 2.180(8) 2_645 ?
Fe5 Cl5 2.180(8) . ?
Fe5 Cl5 2.180(8) 3_765 ?
Fe5 Cl6 2.202(19) . ?
Fe5A Cl5A 2.198(9) . ?
Fe5A Cl5A 2.198(9) 2_645 ?
Fe5A Cl5A 2.198(9) 3_765 ?
Fe5A Cl6A 2.184(19) . ?

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
N1 Fe1 N1 98.7(4) 2_545 3_655 ?
N1 Fe1 N1 98.7(4) . 2_545 ?
N1 Fe1 N1 98.7(4) . 3_655 ?
N2 Fe1 N1 78.4(4) 3_655 3_655 ?
N2 Fe1 N1 89.3(4) 3_655 2_545 ?
N2 Fe1 N1 89.3(4) 2_545 . ?
N2 Fe1 N1 171.8(4) 3_655 . ?
N2 Fe1 N1 78.4(4) 2_545 2_545 ?
N2 Fe1 N1 171.8(4) . 2_545 ?
N2 Fe1 N1 89.3(4) . 3_655 ?
N2 Fe1 N1 78.4(4) . . ?
N2 Fe1 N1 171.8(4) 2_545 3_655 ?
N2 Fe1 N2 93.9(4) . 3_655 ?
N2 Fe1 N2 93.9(4) 2_545 3_655 ?
N2 Fe1 N2 93.9(4) 2_545 . ?
C10 N1 Fe1 117.7(8) . . ?
C10 N1 C12 119.0(10) . . ?
C12 N1 Fe1 123.1(8) . . ?
C1 N2 Fe1 124.5(8) . . ?
C11 N2 Fe1 117.0(8) . . ?
C11 N2 C1 118.5(10) . . ?
N2 C1 H1 118.8 . . ?
N2 C1 C2 122.4(11) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(12) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.8(11) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C5 118.4(11) . . ?
C3 C4 C11 115.9(10) . . ?
C11 C4 C5 125.7(11) . . ?
C4 C5 H5A 108.6 . . ?
C4 C5 H5B 108.6 . . ?
C4 C5 C6 114.8(11) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C5 C6 H6A 108.2 . . ?
C5 C6 H6B 108.2 . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 C5 116.2(10) . . ?
C7 C6 H6A 108.2 . . ?
C7 C6 H6B 108.2 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C6 C7 C8 113.3(12) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 C7 115.1(12) . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C8 C9 H9A 108.0 . . ?
C8 C9 H9B 108.0 . . ?
H9A C9 H9B 107.2 . . ?
C10 C9 C8 117.4(11) . . ?
C10 C9 H9A 108.0 . . ?
C10 C9 H9B 108.0 . . ?
N1 C10 C9 122.3(11) . . ?
N1 C10 C11 114.1(10) . . ?
C11 C10 C9 123.6(10) . . ?
N2 C11 C4 121.7(10) . . ?
N2 C11 C10 111.9(10) . . ?
C4 C11 C10 126.4(10) . . ?
C13 C12 N1 117.6(11) . . ?
C17 C12 N1 121.3(11) . . ?
C17 C12 C13 121.1(12) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(12) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(12) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(13) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(15) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 118.6(14) . . ?
C12 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
N3 Fe2 N3 93.7(4) 2_655 3_665 ?
N3 Fe2 N3 93.7(4) 2_655 . ?
N3 Fe2 N3 93.7(4) . 3_665 ?
N4 Fe2 N3 79.4(4) 3_665 3_665 ?
N4 Fe2 N3 172.8(4) 3_665 2_655 ?
N4 Fe2 N3 89.0(4) . 2_655 ?
N4 Fe2 N3 79.4(4) 2_655 2_655 ?
N4 Fe2 N3 89.0(4) 3_665 . ?
N4 Fe2 N3 79.4(4) . . ?
N4 Fe2 N3 172.8(4) 2_655 . ?
N4 Fe2 N3 172.8(4) . 3_665 ?
N4 Fe2 N3 89.0(4) 2_655 3_665 ?
N4 Fe2 N4 98.0(4) 2_655 3_665 ?
N4 Fe2 N4 98.0(4) . 3_665 ?
N4 Fe2 N4 98.0(4) . 2_655 ?
C18 N3 Fe2 124.6(7) . . ?
C18 N3 C28 120.0(10) . . ?
C28 N3 Fe2 115.3(8) . . ?
C27 N4 Fe2 118.8(8) . . ?
C27 N4 C29 117.1(10) . . ?
C29 N4 Fe2 123.8(7) . . ?
N3 C18 H18 119.0 . . ?
N3 C18 C19 121.9(11) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(11) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.7(11) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 C22 114.8(10) . . ?
C28 C21 C20 119.0(10) . . ?
C28 C21 C22 126.2(11) . . ?
C21 C22 H22A 108.4 . . ?
C21 C22 H22B 108.4 . . ?
C21 C22 C23 115.6(10) . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C22 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 C22 115.1(10) . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C23 C24 H24A 107.8 . . ?
C23 C24 H24B 107.8 . . ?
H24A C24 H24B 107.2 . . ?
C25 C24 C23 117.9(12) . . ?
C25 C24 H24A 107.8 . . ?
C25 C24 H24B 107.8 . . ?
C24 C25 H25A 107.9 . . ?
C24 C25 H25B 107.9 . . ?
C24 C25 C26 117.4(11) . . ?
H25A C25 H25B 107.2 . . ?
C26 C25 H25A 107.9 . . ?
C26 C25 H25B 107.9 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 C25 113.8(11) . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
N4 C27 C26 124.2(11) . . ?
N4 C27 C28 114.5(10) . . ?
C28 C27 C26 121.2(11) . . ?
N3 C28 C27 111.1(10) . . ?
C21 C28 N3 119.9(11) . . ?
C21 C28 C27 129.0(10) . . ?
C30 C29 N4 118.9(10) . . ?
C34 C29 N4 121.0(11) . . ?
C34 C29 C30 120.2(12) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(13) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(15) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.7(14) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(13) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 C33 119.9(13) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
Cl1 Fe3 Cl1 110.49(13) . 2_545 ?
Cl1 Fe3 Cl1 110.49(14) 2_545 3_655 ?
Cl1 Fe3 Cl1 110.49(14) . 3_655 ?
Cl1 Fe3 Cl2 108.43(14) . . ?
Cl1 Fe3 Cl2 108.43(14) 3_655 . ?
Cl1 Fe3 Cl2 108.43(14) 2_545 . ?
Cl3 Fe4 Cl3 110.50(14) . 2_655 ?
Cl3 Fe4 Cl3 110.50(14) . 3_665 ?
Cl3 Fe4 Cl3 110.50(14) 2_655 3_665 ?
Cl3 Fe4 Cl4 108.42(14) . . ?
Cl3 Fe4 Cl4 108.42(14) 3_665 . ?
Cl3 Fe4 Cl4 108.42(14) 2_655 . ?
Cl5 Fe5 Cl5 109.0(4) 3_765 2_645 ?
Cl5 Fe5 Cl5 109.0(4) 3_765 . ?
Cl5 Fe5 Cl5 109.0(4) 2_645 . ?
Cl5 Fe5 Cl6 110.0(4) 3_765 . ?
Cl5 Fe5 Cl6 110.0(4) 2_645 . ?
Cl5 Fe5 Cl6 110.0(4) . . ?
Cl5A Fe5A Cl5A 107.9(4) 2_645 3_765 ?
Cl5A Fe5A Cl5A 107.9(4) . 3_765 ?
Cl5A Fe5A Cl5A 107.9(4) . 2_645 ?
Cl6A Fe5A Cl5A 111.0(4) . 3_765 ?
Cl6A Fe5A Cl5A 111.0(4) . 2_645 ?
Cl6A Fe5A Cl5A 111.0(4) . . ?

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 N1 C10 C9 172.6(9) . . . . ?
Fe1 N1 C10 C11 -8.2(12) . . . . ?
Fe1 N1 C12 C13 -78.1(13) . . . . ?
Fe1 N1 C12 C17 102.8(12) . . . . ?
Fe1 N2 C1 C2 176.9(9) . . . . ?
Fe1 N2 C11 C4 -173.9(8) . . . . ?
Fe1 N2 C11 C10 5.3(12) . . . . ?
N1 C10 C11 N2 1.8(13) . . . . ?
N1 C10 C11 C4 -179.0(10) . . . . ?
N1 C12 C13 C14 -178.6(11) . . . . ?
N1 C12 C17 C16 179.6(13) . . . . ?
N2 C1 C2 C3 -2.7(18) . . . . ?
C1 N2 C11 C4 3.0(16) . . . . ?
C1 N2 C11 C10 -177.8(9) . . . . ?
C1 C2 C3 C4 1.8(19) . . . . ?
C2 C3 C4 C5 -176.5(12) . . . . ?
C2 C3 C4 C11 1.3(18) . . . . ?
C3 C4 C5 C6 -102.9(14) . . . . ?
C3 C4 C11 N2 -3.7(16) . . . . ?
C3 C4 C11 C10 177.2(10) . . . . ?
C4 C5 C6 C7 -43.2(16) . . . . ?
C5 C4 C11 N2 173.8(11) . . . . ?
C5 C4 C11 C10 -5.2(18) . . . . ?
C5 C6 C7 C8 -65.7(15) . . . . ?
C6 C7 C8 C9 61.8(16) . . . . ?
C7 C8 C9 C10 50.8(18) . . . . ?
C8 C9 C10 N1 102.8(14) . . . . ?
C8 C9 C10 C11 -76.4(16) . . . . ?
C9 C10 C11 N2 -179.0(11) . . . . ?
C9 C10 C11 C4 0.2(17) . . . . ?
C10 N1 C12 C13 96.9(14) . . . . ?
C10 N1 C12 C17 -82.3(15) . . . . ?
C11 N2 C1 C2 0.4(16) . . . . ?
C11 C4 C5 C6 79.5(15) . . . . ?
C12 N1 C10 C9 -2.6(17) . . . . ?
C12 N1 C10 C11 176.6(10) . . . . ?
C12 C13 C14 C15 -2(2) . . . . ?
C13 C12 C17 C16 1(2) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C14 C15 C16 C17 -1(3) . . . . ?
C15 C16 C17 C12 0(2) . . . . ?
C17 C12 C13 C14 0.5(19) . . . . ?
Fe2 N3 C18 C19 -175.5(9) . . . . ?
Fe2 N3 C28 C21 174.1(8) . . . . ?
Fe2 N3 C28 C27 -8.4(11) . . . . ?
Fe2 N4 C27 C26 -170.6(9) . . . . ?
Fe2 N4 C27 C28 5.4(13) . . . . ?
Fe2 N4 C29 C30 -105.5(11) . . . . ?
Fe2 N4 C29 C34 76.4(13) . . . . ?
N3 C18 C19 C20 0.4(19) . . . . ?
N4 C27 C28 N3 2.2(13) . . . . ?
N4 C27 C28 C21 179.3(11) . . . . ?
N4 C29 C30 C31 -179.6(12) . . . . ?
N4 C29 C34 C33 179.2(11) . . . . ?
C18 N3 C28 C21 -2.5(15) . . . . ?
C18 N3 C28 C27 174.9(9) . . . . ?
C18 C19 C20 C21 0.2(18) . . . . ?
C19 C20 C21 C22 177.7(11) . . . . ?
C19 C20 C21 C28 -2.0(17) . . . . ?
C20 C21 C22 C23 100.3(14) . . . . ?
C20 C21 C28 N3 3.1(16) . . . . ?
C20 C21 C28 C27 -173.8(11) . . . . ?
C21 C22 C23 C24 45.8(17) . . . . ?
C22 C21 C28 N3 -176.5(10) . . . . ?
C22 C21 C28 C27 6.5(19) . . . . ?
C22 C23 C24 C25 62.2(15) . . . . ?
C23 C24 C25 C26 -58.5(16) . . . . ?
C24 C25 C26 C27 -53.5(17) . . . . ?
C25 C26 C27 N4 -106.8(14) . . . . ?
C25 C26 C27 C28 77.4(15) . . . . ?
C26 C27 C28 N3 178.3(10) . . . . ?
C26 C27 C28 C21 -4.5(18) . . . . ?
C27 N4 C29 C30 81.3(14) . . . . ?
C27 N4 C29 C34 -96.9(13) . . . . ?
C28 N3 C18 C19 0.7(16) . . . . ?
C28 C21 C22 C23 -80.1(15) . . . . ?
C29 N4 C27 C26 3.0(17) . . . . ?
C29 N4 C27 C28 179.0(9) . . . . ?
C29 C30 C31 C32 1(2) . . . . ?
C30 C29 C34 C33 1.1(19) . . . . ?
C30 C31 C32 C33 1(2) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C32 C33 C34 C29 0(2) . . . . ?
C34 C29 C30 C31 -1(2) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_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 2.206
_oxdiff_exptl_absorpt_empirical_full_min 0.647
####################################################################### 
# 
# 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_tx13230_auto
_database_code_depnum_ccdc_archive 'CCDC 2305304'
loop_
_audit_author_name
_audit_author_address
'Qaiser Mahmood'
;Chesmitry and Chemical Engineering Guangdong Laboratory
China
;
_audit_update_record             
;
2023-11-27 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_audit_creation_date             2023-11-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H44 Cl Fe N4, Cl4 Fe'
_chemical_formula_sum            'C38 H44 Cl5 Fe2 N4'
_chemical_formula_weight         845.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H 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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9529(3)
_cell_length_b                   13.3706(4)
_cell_length_c                   15.0002(3)
_cell_angle_alpha                86.305(2)
_cell_angle_beta                 79.243(2)
_cell_angle_gamma                89.108(2)
_cell_volume                     1957.00(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15763
_cell_measurement_temperature    169.98(10)
_cell_measurement_theta_max      74.8200
_cell_measurement_theta_min      3.0000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26005
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.034
_diffrn_reflns_theta_min         3.005
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  13.00   0.50    0.20    --  -48.81  19.00 150.00   52
  2  ω    -22.00  22.00   0.50    0.20    --  -48.81  19.00  90.00   88
  3  ω    -23.00  23.00   0.50    0.20    --  -48.81  19.00 -30.00   92
  4  ω    -22.00   4.00   0.50    0.20    --  -48.81  19.00 -60.00   52
  5  ω    -17.00  25.00   0.50    0.20    --  -48.81  19.00-180.00   84
  6  ω    -62.00 -34.00   0.50    0.10    -- -103.25  57.00-180.00   56
  7  ω    -60.00 -31.00   0.50    0.10    -- -103.25  57.00 -60.00   58
  8  ω    -64.00 -35.00   0.50    0.10    -- -103.25 147.00 -71.12   58
  9  ω    -79.00 -53.00   0.50    0.10    -- -103.25 125.00-120.00   52
 10  ω    -84.00 -58.00   0.50    0.10    -- -103.25 125.00 -60.00   52
 11  ω   -111.00 -85.00   0.50    0.10    -- -103.25 125.00 -60.00   52
 12  ω   -112.00 -82.00   0.50    0.10    -- -103.25 125.00-120.00   60
 13  ω   -127.00 -83.00   0.50    0.10    -- -103.25 147.00 -71.12   88
 14  ω    -62.00 -37.00   0.50    0.10    -- -103.25  57.00  90.00   50
 15  ω    -77.00  23.00   0.50    0.20    --  -48.81  94.00 176.00  200
 16  ω   -112.00 -60.00   0.50    0.10    -- -103.25 125.00  90.00  104
 17  ω   -112.00 -36.00   0.50    0.10    -- -103.25 125.00 120.00  152
 18  ω    -74.00 -48.00   0.50    0.10    -- -103.25  94.00 176.00   52
 19  ω    120.00 173.00   0.50    0.10    --  101.25  38.00  60.00  106
 20  ω     89.00 172.00   0.50    0.10    --  101.25  57.00  90.00  166
 21  ω     90.00 169.00   0.50    0.10    --  101.25  57.00 120.00  158
 22  ω     95.00 168.00   0.50    0.10    --  101.25  94.00 176.00  146
 23  ω     16.00  41.00   0.50    0.20    --   48.81 -38.00 120.00   50
 24  ω     29.00  69.00   0.50    0.10    --  101.25 -57.00 150.00   80
 25  ω     44.00  94.00   0.50    0.10    --  101.25 -77.00  60.00  100
 26  ω     34.00  68.00   0.50    0.10    --  101.25 -57.00 -90.00   68
 27  ω     36.00  67.00   0.50    0.10    --  101.25 -77.00-120.00   62
 28  ω     71.00 107.00   0.50    0.10    --  101.25 -77.00-120.00   72
 29  ω     33.00  97.00   0.50    0.10    --  101.25-125.00 -90.00  128
 30  ω     43.00 108.00   0.50    0.10    --  101.25-125.00-120.00  130
 31  ω     56.00 105.00   0.50    0.10    --  101.25 -99.00-120.00   98
 32  ω     37.00  70.00   0.50    0.10    --  101.25 -99.00   0.00   66
 33  ω     36.00 104.00   0.50    0.10    --  101.25 -99.00  30.00  136
 34  ω     56.00  82.00   0.50    0.10    --  101.25 -94.00  65.00   52
 35  ω    -19.00  43.00   0.50    0.20    --   48.81 -94.00  65.00  124
 36  ω   -119.00 -47.00   0.50    0.20    --  -48.81 -38.00  30.00  144
 37  ω   -131.00-105.00   0.50    0.10    -- -103.25 -19.00 -90.00   52
 38  ω   -174.00-145.00   0.50    0.10    -- -103.25 -19.00-150.00   58
 39  ω   -171.00-145.00   0.50    0.10    -- -103.25 -19.00 -90.00   52
 40  ω   -174.00-119.00   0.50    0.10    -- -103.25 -38.00   0.00  110
 41  ω   -137.00 -85.00   0.50    0.10    -- -103.25 -94.00  65.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0790407000
_diffrn_orient_matrix_UB_12      -0.0913661000
_diffrn_orient_matrix_UB_13      0.0505068000
_diffrn_orient_matrix_UB_21      0.0479300000
_diffrn_orient_matrix_UB_22      -0.0619538000
_diffrn_orient_matrix_UB_23      -0.0832915000
_diffrn_orient_matrix_UB_31      0.1275883000
_diffrn_orient_matrix_UB_32      -0.0338421000
_diffrn_orient_matrix_UB_33      0.0385124000
_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              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7204
_reflns_number_total             7859
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.00093(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7859
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.197
_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)+(0.0547P)²+1.1461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.0998
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H29B-H25A
 2.2 with sigma of 0.01
 H10B-H6A
 2.2 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C14(H14), C15(H15), C16(H16), C20(H20), C21(H21),
 C22(H22), C33(H33), C34(H34), C35(H35)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C)
;
_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 0.47623(3) 0.37100(2) 0.23313(2) 0.01945(9) Uani 1 1 d . . . . .
Cl1 Cl 0.33368(6) 0.50193(5) 0.21995(4) 0.04029(15) Uani 1 1 d . . . . .
N1 N 0.41586(17) 0.27743(13) 0.13340(11) 0.0219(3) Uani 1 1 d . . . . .
N2 N 0.65292(17) 0.35479(12) 0.13079(11) 0.0202(3) Uani 1 1 d . . . . .
N3 N 0.57927(17) 0.42801(13) 0.33555(11) 0.0227(4) Uani 1 1 d . . . . .
N4 N 0.43712(17) 0.26558(13) 0.34701(11) 0.0214(3) Uani 1 1 d . . . . .
C1 C 0.2901(2) 0.24048(17) 0.14277(15) 0.0271(4) Uani 1 1 d . . . . .
H1 H 0.225217 0.253613 0.195741 0.033 Uiso 1 1 calc R U . . .
C2 C 0.2505(2) 0.18364(17) 0.07821(16) 0.0305(5) Uani 1 1 d . . . . .
H2 H 0.160828 0.156796 0.086826 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3453(2) 0.16738(17) 0.00120(16) 0.0311(5) Uani 1 1 d . . . . .
H3 H 0.320156 0.128595 -0.043943 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4777(2) 0.20638(16) -0.01250(14) 0.0271(4) Uani 1 1 d . . . . .
C5 C 0.5098(2) 0.26152(15) 0.05779(14) 0.0225(4) Uani 1 1 d . . . . .
C6 C 0.5721(3) 0.1816(2) -0.10013(16) 0.0360(5) Uani 1 1 d . . . . .
H6A H 0.620090 0.243392 -0.128141 0.043 Uiso 1 1 calc DR U . . .
H6B H 0.516149 0.158729 -0.142951 0.043 Uiso 1 1 calc R U . . .
C7 C 0.6784(3) 0.1009(2) -0.08703(19) 0.0419(6) Uani 1 1 d . . . . .
H7A H 0.631457 0.035361 -0.075957 0.050 Uiso 1 1 calc R U . . .
H7B H 0.745272 0.098575 -0.144713 0.050 Uiso 1 1 calc R U . . .
C8 C 0.7571(3) 0.1128(2) -0.01099(17) 0.0389(6) Uani 1 1 d . . . . .
H8A H 0.691342 0.112221 0.047357 0.047 Uiso 1 1 calc R U . . .
H8B H 0.818625 0.054297 -0.007921 0.047 Uiso 1 1 calc R U . . .
C9 C 0.8416(3) 0.2074(2) -0.02108(18) 0.0432(6) Uani 1 1 d . . . . .
H9A H 0.907347 0.207031 -0.079382 0.052 Uiso 1 1 calc R U . . .
H9B H 0.895565 0.204491 0.028187 0.052 Uiso 1 1 calc R U . . .
C10 C 0.7643(3) 0.3080(2) -0.01901(16) 0.0372(6) Uani 1 1 d . . . . .
H10A H 0.828210 0.362386 -0.013860 0.045 Uiso 1 1 calc R U . . .
H10B H 0.731395 0.320915 -0.077043 0.045 Uiso 1 1 calc DR U . . .
C11 C 0.6445(2) 0.31022(16) 0.05839(14) 0.0233(4) Uani 1 1 d . . . . .
C12 C 0.7747(2) 0.40895(16) 0.13674(14) 0.0222(4) Uani 1 1 d . . . . .
C13 C 0.7894(2) 0.50726(17) 0.09751(16) 0.0287(5) Uani 1 1 d . . . . .
C14 C 0.8996(2) 0.56224(18) 0.11165(18) 0.0356(5) Uani 1 1 d . . . . .
H14 H 0.911532 0.629147 0.086209 0.043 Uiso 1 1 calc R U . . .
C15 C 0.9925(2) 0.5217(2) 0.16205(18) 0.0369(5) Uani 1 1 d . . . . .
H15 H 1.067019 0.560729 0.171281 0.044 Uiso 1 1 calc R U . . .
C16 C 0.9767(2) 0.42450(19) 0.19885(17) 0.0330(5) Uani 1 1 d . . . . .
H16 H 1.041722 0.396886 0.232589 0.040 Uiso 1 1 calc R U . . .
C17 C 0.8672(2) 0.36598(17) 0.18758(15) 0.0263(4) Uani 1 1 d . . . . .
C18 C 0.8478(2) 0.26131(18) 0.23134(17) 0.0347(5) Uani 1 1 d . . . . .
H18A H 0.761914 0.258023 0.275727 0.052 Uiso 1 1 calc R U . . .
H18B H 0.924263 0.243842 0.262182 0.052 Uiso 1 1 calc R U . . .
H18C H 0.844452 0.213974 0.184564 0.052 Uiso 1 1 calc R U . . .
C19 C 0.6878(3) 0.5524(2) 0.0434(2) 0.0415(6) Uani 1 1 d . . . . .
H19A H 0.696852 0.519745 -0.014061 0.062 Uiso 1 1 calc R U . . .
H19B H 0.705570 0.624253 0.030859 0.062 Uiso 1 1 calc R U . . .
H19C H 0.594941 0.542417 0.078325 0.062 Uiso 1 1 calc R U . . .
C20 C 0.6506(2) 0.51241(16) 0.32100(16) 0.0278(5) Uani 1 1 d . . . . .
H20 H 0.651390 0.551932 0.265956 0.033 Uiso 1 1 calc R U . . .
C21 C 0.7241(2) 0.54470(17) 0.38356(17) 0.0335(5) Uani 1 1 d . . . . .
H21 H 0.776794 0.604305 0.371304 0.040 Uiso 1 1 calc R U . . .
C22 C 0.7184(2) 0.48821(18) 0.46348(17) 0.0335(5) Uani 1 1 d . . . . .
H22 H 0.769058 0.509042 0.506716 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6401(2) 0.40044(17) 0.48371(15) 0.0263(4) Uani 1 1 d . . . . .
C24 C 0.5716(2) 0.37189(16) 0.41530(13) 0.0219(4) Uani 1 1 d . . . . .
C25 C 0.6425(3) 0.34694(19) 0.57558(16) 0.0345(5) Uani 1 1 d . . . . .
H25A H 0.547797 0.328275 0.604553 0.041 Uiso 1 1 calc DR U . . .
H25B H 0.676336 0.393892 0.614717 0.041 Uiso 1 1 calc R U . . .
C26 C 0.7319(3) 0.2524(2) 0.57115(17) 0.0382(6) Uani 1 1 d . . . . .
H26A H 0.828878 0.273334 0.555416 0.046 Uiso 1 1 calc R U . . .
H26B H 0.717904 0.218084 0.632618 0.046 Uiso 1 1 calc R U . . .
C27 C 0.7075(3) 0.17739(19) 0.50463(17) 0.0371(5) Uani 1 1 d . . . . .
H27A H 0.770477 0.119954 0.508790 0.045 Uiso 1 1 calc R U . . .
H27B H 0.731156 0.209217 0.442309 0.045 Uiso 1 1 calc R U . . .
C28 C 0.5624(3) 0.13770(19) 0.51878(17) 0.0373(6) Uani 1 1 d . . . . .
H28A H 0.538830 0.107580 0.581735 0.045 Uiso 1 1 calc R U . . .
H28B H 0.561599 0.083035 0.477400 0.045 Uiso 1 1 calc R U . . .
C29 C 0.4488(2) 0.21241(18) 0.50387(15) 0.0317(5) Uani 1 1 d . . . . .
H29A H 0.365472 0.174430 0.500607 0.038 Uiso 1 1 calc R U . . .
H29B H 0.427213 0.253716 0.557201 0.038 Uiso 1 1 calc DR U . . .
C30 C 0.4838(2) 0.28063(16) 0.41988(14) 0.0228(4) Uani 1 1 d . . . . .
C31 C 0.3487(2) 0.18178(16) 0.34560(14) 0.0239(4) Uani 1 1 d . . . . .
C32 C 0.2082(2) 0.19235(18) 0.37915(15) 0.0296(5) Uani 1 1 d . . . . .
C33 C 0.1241(2) 0.1117(2) 0.37200(17) 0.0375(6) Uani 1 1 d . . . . .
H33 H 0.028540 0.116344 0.394331 0.045 Uiso 1 1 calc R U . . .
C34 C 0.1772(3) 0.0255(2) 0.33314(18) 0.0408(6) Uani 1 1 d . . . . .
H34 H 0.118295 -0.028640 0.329185 0.049 Uiso 1 1 calc R U . . .
C35 C 0.3155(3) 0.01766(18) 0.29998(16) 0.0343(5) Uani 1 1 d . . . . .
H35 H 0.350929 -0.042124 0.273363 0.041 Uiso 1 1 calc R U . . .
C36 C 0.4040(2) 0.09550(16) 0.30478(14) 0.0271(4) Uani 1 1 d . . . . .
C37 C 0.5536(2) 0.08672(18) 0.26597(16) 0.0332(5) Uani 1 1 d . . . . .
H37A H 0.580287 0.140925 0.219124 0.050 Uiso 1 1 calc R U . . .
H37B H 0.571768 0.021926 0.238959 0.050 Uiso 1 1 calc R U . . .
H37C H 0.606456 0.091562 0.314472 0.050 Uiso 1 1 calc R U . . .
C38 C 0.1496(3) 0.2865(2) 0.42137(19) 0.0410(6) Uani 1 1 d . . . . .
H38A H 0.174115 0.289741 0.481430 0.062 Uiso 1 1 calc R U . . .
H38B H 0.049799 0.286024 0.427739 0.062 Uiso 1 1 calc R U . . .
H38C H 0.186707 0.345083 0.382412 0.062 Uiso 1 1 calc R U . . .
Fe2 Fe 0.14115(4) 0.13261(3) 0.73361(2) 0.02782(10) Uani 1 1 d . . . . .
Cl2 Cl 0.32474(6) 0.21387(5) 0.75062(4) 0.04136(15) Uani 1 1 d . . . . .
Cl3 Cl 0.18433(7) 0.04920(5) 0.61068(4) 0.04680(17) Uani 1 1 d . . . . .
Cl4 Cl 0.07773(7) 0.02592(6) 0.85021(5) 0.05277(19) Uani 1 1 d . . . . .
Cl5 Cl -0.01963(7) 0.24296(5) 0.72030(5) 0.04862(17) Uani 1 1 d . . . . .


_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 2.2581(6) . ?
Fe1 N1 2.1828(17) . ?
Fe1 N2 2.1260(17) . ?
Fe1 N3 2.1808(17) . ?
Fe1 N4 2.1248(17) . ?
N1 C1 1.332(3) . ?
N1 C5 1.355(3) . ?
N2 C11 1.289(3) . ?
N2 C12 1.441(3) . ?
N3 C20 1.327(3) . ?
N3 C24 1.361(3) . ?
N4 C30 1.293(3) . ?
N4 C31 1.440(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(3) . ?
C4 C5 1.411(3) . ?
C4 C6 1.518(3) . ?
C5 C11 1.501(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.529(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.517(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.513(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.538(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.502(3) . ?
C12 C13 1.403(3) . ?
C12 C17 1.396(3) . ?
C13 C14 1.385(3) . ?
C13 C19 1.506(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(3) . ?
C17 C18 1.507(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.385(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.404(3) . ?
C23 C24 1.408(3) . ?
C23 C25 1.515(3) . ?
C24 C30 1.503(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.532(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.513(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.519(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.535(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.496(3) . ?
C31 C32 1.402(3) . ?
C31 C36 1.398(3) . ?
C32 C33 1.397(3) . ?
C32 C38 1.506(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(3) . ?
C36 C37 1.500(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Fe2 Cl2 2.2036(7) . ?
Fe2 Cl3 2.1871(7) . ?
Fe2 Cl4 2.1879(7) . ?
Fe2 Cl5 2.1875(7) . ?

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
N1 Fe1 Cl1 98.93(5) . . ?
N2 Fe1 Cl1 119.27(5) . . ?
N2 Fe1 N1 73.67(6) . . ?
N2 Fe1 N3 97.30(6) . . ?
N3 Fe1 Cl1 98.11(5) . . ?
N3 Fe1 N1 162.95(7) . . ?
N4 Fe1 Cl1 120.84(5) . . ?
N4 Fe1 N1 97.71(6) . . ?
N4 Fe1 N2 119.89(6) . . ?
N4 Fe1 N3 73.92(6) . . ?
C1 N1 Fe1 122.42(14) . . ?
C1 N1 C5 120.06(18) . . ?
C5 N1 Fe1 117.45(13) . . ?
C11 N2 Fe1 120.13(14) . . ?
C11 N2 C12 120.51(17) . . ?
C12 N2 Fe1 118.51(12) . . ?
C20 N3 Fe1 122.21(14) . . ?
C20 N3 C24 120.34(18) . . ?
C24 N3 Fe1 117.43(13) . . ?
C30 N4 Fe1 120.23(14) . . ?
C30 N4 C31 119.95(17) . . ?
C31 N4 Fe1 119.61(12) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(2) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.7(2) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(2) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 116.4(2) . . ?
C3 C4 C6 116.17(19) . . ?
C5 C4 C6 127.4(2) . . ?
N1 C5 C4 121.43(19) . . ?
N1 C5 C11 112.56(17) . . ?
C4 C5 C11 126.00(19) . . ?
C4 C6 H6A 108.8 . . ?
C4 C6 H6B 108.8 . . ?
C4 C6 C7 113.7(2) . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C6 C7 H7A 108.1 . . ?
C6 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
C8 C7 C6 116.9(2) . . ?
C8 C7 H7A 108.1 . . ?
C8 C7 H7B 108.1 . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C7 114.5(2) . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C8 C9 H9A 108.0 . . ?
C8 C9 H9B 108.0 . . ?
C8 C9 C10 117.3(2) . . ?
H9A C9 H9B 107.2 . . ?
C10 C9 H9A 108.0 . . ?
C10 C9 H9B 108.0 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 C9 112.8(2) . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
N2 C11 C5 115.76(18) . . ?
N2 C11 C10 120.81(19) . . ?
C5 C11 C10 123.42(18) . . ?
C13 C12 N2 118.08(18) . . ?
C17 C12 N2 119.40(18) . . ?
C17 C12 C13 122.26(19) . . ?
C12 C13 C19 121.4(2) . . ?
C14 C13 C12 117.6(2) . . ?
C14 C13 C19 121.0(2) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.3(2) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.3(2) . . ?
C17 C16 H16 119.3 . . ?
C12 C17 C18 121.54(19) . . ?
C16 C17 C12 117.6(2) . . ?
C16 C17 C18 120.9(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 H20 119.0 . . ?
N3 C20 C21 122.1(2) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 121.0 . . ?
C22 C21 C20 118.0(2) . . ?
C22 C21 H21 121.0 . . ?
C21 C22 H22 118.9 . . ?
C21 C22 C23 122.1(2) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 C24 116.0(2) . . ?
C22 C23 C25 115.92(19) . . ?
C24 C23 C25 128.1(2) . . ?
N3 C24 C23 121.41(19) . . ?
N3 C24 C30 112.48(17) . . ?
C23 C24 C30 126.11(19) . . ?
C23 C25 H25A 108.8 . . ?
C23 C25 H25B 108.8 . . ?
C23 C25 C26 114.0(2) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C25 C26 H26A 108.2 . . ?
C25 C26 H26B 108.2 . . ?
H26A C26 H26B 107.3 . . ?
C27 C26 C25 116.44(19) . . ?
C27 C26 H26A 108.2 . . ?
C27 C26 H26B 108.2 . . ?
C26 C27 H27A 108.5 . . ?
C26 C27 H27B 108.5 . . ?
C26 C27 C28 115.1(2) . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C27 C28 H28A 107.9 . . ?
C27 C28 H28B 107.9 . . ?
C27 C28 C29 117.5(2) . . ?
H28A C28 H28B 107.2 . . ?
C29 C28 H28A 107.9 . . ?
C29 C28 H28B 107.9 . . ?
C28 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 C28 114.33(19) . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
N4 C30 C24 115.80(18) . . ?
N4 C30 C29 121.64(19) . . ?
C29 C30 C24 122.54(18) . . ?
C32 C31 N4 118.72(19) . . ?
C36 C31 N4 118.84(19) . . ?
C36 C31 C32 122.27(19) . . ?
C31 C32 C38 121.7(2) . . ?
C33 C32 C31 117.3(2) . . ?
C33 C32 C38 121.0(2) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.2(2) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.1(2) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.2(2) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C37 121.72(19) . . ?
C35 C36 C31 117.8(2) . . ?
C35 C36 C37 120.4(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Cl3 Fe2 Cl2 110.37(3) . . ?
Cl3 Fe2 Cl4 108.31(3) . . ?
Cl3 Fe2 Cl5 108.95(3) . . ?
Cl4 Fe2 Cl2 109.92(3) . . ?
Cl5 Fe2 Cl2 108.02(3) . . ?
Cl5 Fe2 Cl4 111.28(3) . . ?

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 N1 C1 C2 177.98(16) . . . . ?
Fe1 N1 C5 C4 -176.69(15) . . . . ?
Fe1 N1 C5 C11 2.0(2) . . . . ?
Fe1 N2 C11 C5 -7.1(2) . . . . ?
Fe1 N2 C11 C10 173.24(16) . . . . ?
Fe1 N2 C12 C13 -87.1(2) . . . . ?
Fe1 N2 C12 C17 87.3(2) . . . . ?
Fe1 N3 C20 C21 -175.25(17) . . . . ?
Fe1 N3 C24 C23 177.10(15) . . . . ?
Fe1 N3 C24 C30 -3.3(2) . . . . ?
Fe1 N4 C30 C24 -3.5(2) . . . . ?
Fe1 N4 C30 C29 174.98(16) . . . . ?
Fe1 N4 C31 C32 -90.4(2) . . . . ?
Fe1 N4 C31 C36 85.0(2) . . . . ?
N1 C1 C2 C3 -1.3(3) . . . . ?
N1 C5 C11 N2 3.1(3) . . . . ?
N1 C5 C11 C10 -177.3(2) . . . . ?
N2 C12 C13 C14 173.5(2) . . . . ?
N2 C12 C13 C19 -5.4(3) . . . . ?
N2 C12 C17 C16 -173.96(19) . . . . ?
N2 C12 C17 C18 4.2(3) . . . . ?
N3 C20 C21 C22 -1.9(4) . . . . ?
N3 C24 C30 N4 4.4(3) . . . . ?
N3 C24 C30 C29 -174.09(19) . . . . ?
N4 C31 C32 C33 176.39(19) . . . . ?
N4 C31 C32 C38 -3.7(3) . . . . ?
N4 C31 C36 C35 -176.70(19) . . . . ?
N4 C31 C36 C37 2.5(3) . . . . ?
C1 N1 C5 C4 0.2(3) . . . . ?
C1 N1 C5 C11 178.95(18) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C2 C3 C4 C6 179.4(2) . . . . ?
C3 C4 C5 N1 -1.4(3) . . . . ?
C3 C4 C5 C11 -180.0(2) . . . . ?
C3 C4 C6 C7 -104.1(2) . . . . ?
C4 C5 C11 N2 -178.2(2) . . . . ?
C4 C5 C11 C10 1.4(3) . . . . ?
C4 C6 C7 C8 -47.6(3) . . . . ?
C5 N1 C1 C2 1.2(3) . . . . ?
C5 C4 C6 C7 73.7(3) . . . . ?
C6 C4 C5 N1 -179.3(2) . . . . ?
C6 C4 C5 C11 2.2(4) . . . . ?
C6 C7 C8 C9 -61.2(3) . . . . ?
C7 C8 C9 C10 63.4(3) . . . . ?
C8 C9 C10 C11 47.6(3) . . . . ?
C9 C10 C11 N2 101.5(2) . . . . ?
C9 C10 C11 C5 -78.1(3) . . . . ?
C11 N2 C12 C13 82.4(3) . . . . ?
C11 N2 C12 C17 -103.3(2) . . . . ?
C12 N2 C11 C5 -176.45(17) . . . . ?
C12 N2 C11 C10 3.9(3) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C12 C17 C16 0.2(3) . . . . ?
C13 C12 C17 C18 178.3(2) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 C17 -1.0(4) . . . . ?
C15 C16 C17 C12 0.7(3) . . . . ?
C15 C16 C17 C18 -177.5(2) . . . . ?
C17 C12 C13 C14 -0.7(3) . . . . ?
C17 C12 C13 C19 -179.6(2) . . . . ?
C19 C13 C14 C15 179.3(2) . . . . ?
C20 N3 C24 C23 -0.9(3) . . . . ?
C20 N3 C24 C30 178.66(18) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
C21 C22 C23 C24 2.3(3) . . . . ?
C21 C22 C23 C25 -179.1(2) . . . . ?
C22 C23 C24 N3 -1.5(3) . . . . ?
C22 C23 C24 C30 179.0(2) . . . . ?
C22 C23 C25 C26 -104.0(2) . . . . ?
C23 C24 C30 N4 -176.0(2) . . . . ?
C23 C24 C30 C29 5.5(3) . . . . ?
C23 C25 C26 C27 -50.8(3) . . . . ?
C24 N3 C20 C21 2.7(3) . . . . ?
C24 C23 C25 C26 74.4(3) . . . . ?
C25 C23 C24 N3 -179.9(2) . . . . ?
C25 C23 C24 C30 0.6(4) . . . . ?
C25 C26 C27 C28 -57.7(3) . . . . ?
C26 C27 C28 C29 65.4(3) . . . . ?
C27 C28 C29 C30 44.9(3) . . . . ?
C28 C29 C30 N4 101.9(2) . . . . ?
C28 C29 C30 C24 -79.7(3) . . . . ?
C30 N4 C31 C32 84.3(3) . . . . ?
C30 N4 C31 C36 -100.4(2) . . . . ?
C31 N4 C30 C24 -178.16(17) . . . . ?
C31 N4 C30 C29 0.3(3) . . . . ?
C31 C32 C33 C34 -0.3(3) . . . . ?
C32 C31 C36 C35 -1.6(3) . . . . ?
C32 C31 C36 C37 177.6(2) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C34 C35 C36 C31 0.9(3) . . . . ?
C34 C35 C36 C37 -178.3(2) . . . . ?
C36 C31 C32 C33 1.2(3) . . . . ?
C36 C31 C32 C38 -178.8(2) . . . . ?
C38 C32 C33 C34 179.8(2) . . . . ?

_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 1.497
_oxdiff_exptl_absorpt_empirical_full_min 0.696
####################################################################### 
# 
# 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_tx13928_auto
_database_code_depnum_ccdc_archive 'CCDC 2305305'
loop_
_audit_author_name
_audit_author_address
'Qaiser Mahmood'
;Chesmitry and Chemical Engineering Guangdong Laboratory
China
;
_audit_update_record             
;
2023-11-27 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_audit_creation_date             2023-11-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H56 Cl Fe N4, Cl4 Fe'
_chemical_formula_sum            'C44 H56 Cl5 Fe2 N4'
_chemical_formula_weight         929.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H 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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.1364(2)
_cell_length_b                   17.4597(2)
_cell_length_c                   14.3755(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.2860(10)
_cell_angle_gamma                90
_cell_volume                     4492.44(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18280
_cell_measurement_temperature    169.98(10)
_cell_measurement_theta_max      76.7430
_cell_measurement_theta_min      2.4660
_shelx_estimated_absorpt_T_max   0.291
_shelx_estimated_absorpt_T_min   0.208
_exptl_absorpt_coefficient_mu    8.181
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36748
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.670
_diffrn_reflns_theta_min         2.469
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -77.00   0.50    1.00    -- -104.50  77.00  60.00   50
  2  ω    -56.00 -31.00   0.50    1.00    -- -104.50  77.00  60.00   50
  3  ω    -68.00 -43.00   0.50    1.00    -- -104.50  61.00 -60.00   50
  4  ω    -67.00 -33.00   0.50    1.00    -- -104.50  61.00 -90.00   68
  5  ω    -61.00 -31.00   0.50    1.00    -- -104.50  61.00-150.00   60
  6  ω    -60.00 -35.00   0.50    1.00    -- -104.50  61.00-180.00   50
  7  ω    -39.00  25.00   0.50    0.26    --  -46.67  38.00-180.00  128
  8  ω    -18.00  28.00   0.50    0.26    --  -46.67  19.00  60.00   92
  9  ω    -23.00  16.00   0.50    0.26    --  -46.67  19.00  30.00   78
 10  ω    -23.00   3.00   0.50    0.26    --  -46.67  19.00 -30.00   52
 11  ω    -23.00  26.00   0.50    0.26    --  -46.67  19.00 150.00   98
 12  ω    -44.00  13.00   0.50    0.26    --  -46.67 102.00  59.00  114
 13  ω   -103.00 -69.00   0.50    1.00    -- -104.50 102.00  59.00   68
 14  ω   -110.00 -36.00   0.50    1.00    -- -104.50 125.00  60.00  148
 15  ω   -173.00-148.00   0.50    1.00    -- -104.50 -30.00 150.00   50
 16  ω   -163.00 -95.00   0.50    1.00    -- -104.50 -45.00   0.00  136
 17  ω   -152.00-101.00   0.50    1.00    -- -104.50-102.00 -44.00  102
 18  ω     45.00  75.00   0.50    1.00    --  108.85 -61.00-180.00   60
 19  ω     37.00  74.00   0.50    1.00    --  108.85 -61.00 -60.00   74
 20  ω     45.00  74.00   0.50    1.00    --  108.85 -61.00 -30.00   58
 21  ω     36.00  74.00   0.50    1.00    --  108.85 -61.00   0.00   76
 22  ω     36.00  74.00   0.50    1.00    --  108.85 -61.00 150.00   76
 23  ω     45.00  71.00   0.50    1.00    --  108.85 -61.00 120.00   52
 24  ω     39.00  73.00   0.50    1.00    --  108.85 -61.00  90.00   68
 25  ω     11.00  82.00   0.50    0.26    --   46.67-102.00 -44.00  142
 26  ω     72.00 107.00   0.50    1.00    --  108.85-102.00 -44.00   70
 27  ω     52.00  78.00   0.50    1.00    --  108.85 -94.00 -30.00   52
 28  ω     50.00 100.00   0.50    1.00    --  108.85 -94.00  30.00  100
 29  ω    111.00 178.00   0.50    1.00    --  108.85 102.00  59.00  134
 30  ω    144.00 178.00   0.50    1.00    --  108.85 125.00   0.00   68
 31  ω     80.00 135.00   0.50    1.00    --  108.85 125.00   0.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0103357000
_diffrn_orient_matrix_UB_12      0.0838234000
_diffrn_orient_matrix_UB_13      0.0289675000
_diffrn_orient_matrix_UB_21      -0.0603820000
_diffrn_orient_matrix_UB_22      0.0110590000
_diffrn_orient_matrix_UB_23      -0.0874422000
_diffrn_orient_matrix_UB_31      -0.0604646000
_diffrn_orient_matrix_UB_32      -0.0253249000
_diffrn_orient_matrix_UB_33      0.0574334000
_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              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8165
_reflns_number_total             9243
_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 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_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         0.671
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9243
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.094
_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)+(0.0545P)²+2.2959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1043
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H33B-H29A
 2.2 with sigma of 0.01
 C42-C41 = C42A-C41
 1.54 with sigma of 0.01
 C35A-C19A = C35-C19
 1.54 with sigma of 0.01
 C36-C35A = C36-C35
 1.51 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C42 \\sim C42A \\sim C41: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
4. Others
 Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
 Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C35A)=Sof(H35C)=Sof(H35D)=1-FVAR(2)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C10(H10A,H10B), C30(H30A,H30B), C21(H21A,H21B), C4(H4A,H4B),
 C33(H33A,H33B), C31(H31A,H31B), C32(H32A,H32B), C16(H16A,H16B), C13(H13A,H13B),
  C14(H14A,H14B), C41(H41A,H41B), C41(H41C,H41D), C15(H15A,H15B), C35(H35A,
 H35B), C35A(H35C,H35D)
5.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C27(H27), C17(H17), C3(H3), C12(H12), C25(H25), C26(H26), C8(H8),
 C38(H38), C37(H37)
5.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C22(H22A,H22B,H22C), C7(H7A,H7B,H7C), C40(H40A,H40B,H40C),
 C19(H19A,H19B,H19C), C42(H42A,H42B,H42C), C42A(H42D,H42E,H42F), C19A(H19D,H19E,
 H19F)
;
_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 0.29709(2) 0.58681(2) 0.82632(2) 0.02749(9) Uani 1 1 d . . . . .
Fe Fe 0.17894(2) 0.34667(2) 0.37239(3) 0.04241(10) Uani 1 1 d . . . . .
Cl1 Cl 0.35260(3) 0.69465(3) 0.88897(4) 0.04120(13) Uani 1 1 d . . . . .
Cl3 Cl 0.14051(5) 0.45545(4) 0.30600(5) 0.0634(2) Uani 1 1 d . . . . .
Cl2 Cl 0.30116(4) 0.34201(5) 0.39701(6) 0.0658(2) Uani 1 1 d . . . . .
Cl4 Cl 0.13125(5) 0.25464(4) 0.27883(7) 0.0780(2) Uani 1 1 d . . . . .
Cl5 Cl 0.13886(4) 0.33647(7) 0.50769(6) 0.0911(3) Uani 1 1 d . . . . .
N1 N 0.24598(9) 0.51630(10) 0.92001(11) 0.0276(3) Uani 1 1 d . . . . .
N2 N 0.37894(9) 0.49889(10) 0.88140(11) 0.0297(3) Uani 1 1 d . . . . .
N3 N 0.19197(10) 0.62710(10) 0.74565(12) 0.0323(4) Uani 1 1 d . . . . .
N4 N 0.29965(10) 0.56110(12) 0.68119(12) 0.0357(4) Uani 1 1 d . . . . .
C23 C 0.17625(11) 0.60770(12) 0.65268(14) 0.0317(4) Uani 1 1 d . . . . .
C34 C 0.27817(11) 0.45422(12) 0.95372(14) 0.0292(4) Uani 1 1 d . . . . .
C1 C 0.17199(11) 0.53542(12) 0.93676(15) 0.0304(4) Uani 1 1 d . . . . .
C11 C 0.35800(11) 0.44487(12) 0.93954(14) 0.0295(4) Uani 1 1 d . . . . .
C24 C 0.10680(12) 0.62514(14) 0.59838(15) 0.0364(5) Uani 1 1 d . . . . .
C18 C 0.44836(11) 0.49903(15) 0.86196(15) 0.0370(5) Uani 1 1 d . . . . .
H18 H 0.462389 0.537525 0.821499 0.044 Uiso 1 1 calc R U . . .
C28 C 0.24104(12) 0.56941(12) 0.61862(14) 0.0324(4) Uani 1 1 d . . . . .
C29 C 0.23981(13) 0.54358(13) 0.51817(14) 0.0375(5) Uani 1 1 d . . . . .
H29A H 0.192785 0.515274 0.497064 0.045 Uiso 1 1 calc DR U . . .
H29B H 0.281760 0.507620 0.516392 0.045 Uiso 1 1 calc R U . . .
C20 C 0.10981(11) 0.51006(12) 0.87346(16) 0.0341(4) Uani 1 1 d . . . . .
C2 C 0.16586(13) 0.58706(13) 1.00986(16) 0.0362(5) Uani 1 1 d . . . . .
C27 C 0.14218(12) 0.66625(13) 0.78494(15) 0.0359(4) Uani 1 1 d . . . . .
H27 H 0.154024 0.679273 0.849798 0.043 Uiso 1 1 calc R U . . .
C17 C 0.50059(12) 0.44481(15) 0.89892(16) 0.0419(5) Uani 1 1 d . . . . .
H17 H 0.549371 0.445002 0.882799 0.050 Uiso 1 1 calc R U . . .
C10 C 0.23928(12) 0.39460(14) 1.00369(16) 0.0379(5) Uani 1 1 d . . . . .
H10A H 0.256229 0.343303 0.986747 0.045 Uiso 1 1 calc R U . . .
H10B H 0.184883 0.397864 0.980818 0.045 Uiso 1 1 calc R U . . .
C3 C 0.09446(14) 0.61378(15) 1.01684(18) 0.0439(5) Uani 1 1 d . . . . .
H3 H 0.088539 0.648330 1.066152 0.053 Uiso 1 1 calc R U . . .
C44 C 0.36744(12) 0.53023(16) 0.65558(14) 0.0407(5) Uani 1 1 d . . . . .
C30 C 0.24583(13) 0.60951(15) 0.44841(16) 0.0412(5) Uani 1 1 d . . . . .
H30A H 0.298127 0.627968 0.459314 0.049 Uiso 1 1 calc R U . . .
H30B H 0.235948 0.588087 0.383837 0.049 Uiso 1 1 calc R U . . .
C21 C 0.12040(12) 0.45429(13) 0.79618(17) 0.0397(5) Uani 1 1 d . . . . .
H21A H 0.140665 0.405926 0.825915 0.048 Uiso 1 1 calc R U . . .
H21B H 0.158426 0.475551 0.761093 0.048 Uiso 1 1 calc R U . . .
C12 C 0.48056(13) 0.39111(15) 0.95896(18) 0.0439(6) Uani 1 1 d . . . . .
H12 H 0.516445 0.354500 0.986095 0.053 Uiso 1 1 calc R U . . .
C9 C 0.40809(12) 0.38861(14) 0.98168(17) 0.0392(5) Uani 1 1 d . . . . .
C25 C 0.05662(12) 0.66703(15) 0.64266(17) 0.0411(5) Uani 1 1 d . . . . .
H25 H 0.009457 0.680735 0.607739 0.049 Uiso 1 1 calc R U . . .
C36 C 0.37770(13) 0.45123(17) 0.65462(16) 0.0474(6) Uani 1 1 d D . . . .
C6 C 0.03199(13) 0.59158(15) 0.95423(19) 0.0450(6) Uani 1 1 d . . . . .
C4 C 0.23456(14) 0.61504(16) 1.07517(17) 0.0447(5) Uani 1 1 d . . . . .
H4A H 0.267264 0.570414 1.093945 0.054 Uiso 1 1 calc R U . . .
H4B H 0.262254 0.650179 1.039191 0.054 Uiso 1 1 calc R U . . .
C26 C 0.07388(13) 0.68885(14) 0.73546(17) 0.0405(5) Uani 1 1 d . . . . .
H26 H 0.040045 0.718447 0.764626 0.049 Uiso 1 1 calc R U . . .
C8 C 0.04043(12) 0.53920(14) 0.88424(18) 0.0414(5) Uani 1 1 d . . . . .
H8 H -0.002578 0.522721 0.842342 0.050 Uiso 1 1 calc R U . . .
C33 C 0.08040(13) 0.60636(17) 0.49526(16) 0.0450(6) Uani 1 1 d . . . . .
H33A H 0.025149 0.608552 0.482194 0.054 Uiso 1 1 calc R U . . .
H33B H 0.095688 0.553423 0.482649 0.054 Uiso 1 1 calc DR U . . .
C43 C 0.42366(14) 0.58214(18) 0.64156(16) 0.0505(7) Uani 1 1 d . . . . .
C31 C 0.19537(14) 0.67807(15) 0.45135(17) 0.0443(5) Uani 1 1 d . . . . .
H31A H 0.208111 0.716798 0.406207 0.053 Uiso 1 1 calc R U . . .
H31B H 0.206063 0.700931 0.515133 0.053 Uiso 1 1 calc R U . . .
C38 C 0.49245(14) 0.5508(2) 0.62917(18) 0.0613(9) Uani 1 1 d . . . . .
H38 H 0.531690 0.584594 0.619970 0.074 Uiso 1 1 calc R U . . .
C32 C 0.11215(14) 0.66158(18) 0.42846(18) 0.0522(6) Uani 1 1 d . . . . .
H32A H 0.101414 0.640215 0.363901 0.063 Uiso 1 1 calc R U . . .
H32B H 0.084991 0.710796 0.428002 0.063 Uiso 1 1 calc R U . . .
C16 C 0.39378(15) 0.32859(17) 1.0528(2) 0.0575(7) Uani 1 1 d . . . . .
H16A H 0.434275 0.290021 1.058576 0.069 Uiso 1 1 calc R U . . .
H16B H 0.346276 0.302080 1.028720 0.069 Uiso 1 1 calc R U . . .
C37 C 0.44820(15) 0.4244(2) 0.64129(18) 0.0584(8) Uani 1 1 d . . . . .
H37 H 0.456745 0.370744 0.640169 0.070 Uiso 1 1 calc R U . . .
C39 C 0.50561(15) 0.4740(2) 0.62973(18) 0.0632(9) Uani 1 1 d . . . . .
C13 C 0.25307(16) 0.40225(18) 1.11219(18) 0.0542(7) Uani 1 1 d . . . . .
H13A H 0.218857 0.441865 1.130004 0.065 Uiso 1 1 calc R U . . .
H13B H 0.239751 0.353089 1.139517 0.065 Uiso 1 1 calc R U . . .
C5 C 0.2212(2) 0.6558(2) 1.1637(2) 0.0651(8) Uani 1 1 d . . . . .
H5A H 0.192446 0.702722 1.146613 0.098 Uiso 1 1 calc R U . . .
H5B H 0.269231 0.669009 1.201948 0.098 Uiso 1 1 calc R U . . .
H5C H 0.193117 0.622224 1.199980 0.098 Uiso 1 1 calc R U . . .
C22 C 0.05086(16) 0.43558(19) 0.7260(2) 0.0633(8) Uani 1 1 d . . . . .
H22A H 0.063900 0.400407 0.678031 0.095 Uiso 1 1 calc R U . . .
H22B H 0.030089 0.482839 0.695584 0.095 Uiso 1 1 calc R U . . .
H22C H 0.013692 0.411407 0.758950 0.095 Uiso 1 1 calc R U . . .
C7 C -0.04419(15) 0.62446(19) 0.9606(2) 0.0639(8) Uani 1 1 d . . . . .
H7A H -0.044572 0.643935 1.024506 0.096 Uiso 1 1 calc R U . . .
H7B H -0.082126 0.584345 0.946374 0.096 Uiso 1 1 calc R U . . .
H7C H -0.055234 0.666394 0.915225 0.096 Uiso 1 1 calc R U . . .
C14 C 0.33193(18) 0.4229(2) 1.15622(19) 0.0627(8) Uani 1 1 d . . . . .
H14A H 0.347201 0.469128 1.124298 0.075 Uiso 1 1 calc R U . . .
H14B H 0.332054 0.436295 1.223153 0.075 Uiso 1 1 calc R U . . .
C41 C 0.40909(17) 0.6664(2) 0.6416(2) 0.0680(9) Uani 1 1 d D U . . .
H41A H 0.365441 0.678595 0.593063 0.082 Uiso 0.587(11) 1 calc R U P A 1
H41B H 0.397161 0.681881 0.703685 0.082 Uiso 0.587(11) 1 calc R U P A 1
H41C H 0.362548 0.672300 0.668591 0.082 Uiso 0.413(11) 1 calc R U P A 2
H41D H 0.396250 0.680834 0.574301 0.082 Uiso 0.413(11) 1 calc R U P A 2
C15 C 0.38929(19) 0.3612(2) 1.1518(2) 0.0719(10) Uani 1 1 d . . . . .
H15A H 0.378644 0.318375 1.192756 0.086 Uiso 1 1 calc R U . . .
H15B H 0.438972 0.382022 1.178586 0.086 Uiso 1 1 calc R U . . .
C35 C 0.3131(3) 0.4058(3) 0.6783(4) 0.0423(13) Uani 0.616(13) 1 d D . P B 1
H35A H 0.271785 0.406667 0.624103 0.051 Uiso 0.616(13) 1 calc R U P B 1
H35B H 0.294846 0.429389 0.732913 0.051 Uiso 0.616(13) 1 calc R U P B 1
C40 C 0.58188(17) 0.4435(3) 0.6187(2) 0.0881(13) Uani 1 1 d . . . . .
H40A H 0.605928 0.479223 0.580310 0.132 Uiso 1 1 calc R U . . .
H40B H 0.576383 0.393418 0.587681 0.132 Uiso 1 1 calc R U . . .
H40C H 0.612709 0.438311 0.680951 0.132 Uiso 1 1 calc R U . . .
C19 C 0.3359(4) 0.3239(3) 0.7015(6) 0.072(2) Uani 0.616(13) 1 d D . P B 1
H19A H 0.353914 0.300521 0.647363 0.108 Uiso 0.616(13) 1 calc R U P B 1
H19B H 0.292729 0.295060 0.715811 0.108 Uiso 0.616(13) 1 calc R U P B 1
H19C H 0.375775 0.322944 0.756266 0.108 Uiso 0.616(13) 1 calc R U P B 1
C42 C 0.4750(3) 0.7098(4) 0.6218(6) 0.068(2) Uani 0.587(11) 1 d D U P A 1
H42A H 0.518339 0.697177 0.669409 0.102 Uiso 0.587(11) 1 calc R U P A 1
H42B H 0.464758 0.764793 0.623884 0.102 Uiso 0.587(11) 1 calc R U P A 1
H42C H 0.485493 0.696017 0.559192 0.102 Uiso 0.587(11) 1 calc R U P A 1
C42A C 0.4618(4) 0.7303(4) 0.6875(7) 0.060(3) Uani 0.413(11) 1 d D U P A 2
H42D H 0.471225 0.723176 0.755995 0.090 Uiso 0.413(11) 1 calc R U P A 2
H42E H 0.438439 0.780312 0.672438 0.090 Uiso 0.413(11) 1 calc R U P A 2
H42F H 0.509201 0.727807 0.663100 0.090 Uiso 0.413(11) 1 calc R U P A 2
C19A C 0.3133(6) 0.3442(7) 0.7401(6) 0.062(3) Uani 0.384(13) 1 d D . P B 2
H19D H 0.278149 0.301382 0.727596 0.092 Uiso 0.384(13) 1 calc R U P B 2
H19E H 0.295022 0.380587 0.782969 0.092 Uiso 0.384(13) 1 calc R U P B 2
H19F H 0.362364 0.324724 0.769127 0.092 Uiso 0.384(13) 1 calc R U P B 2
C35A C 0.3202(4) 0.3841(5) 0.6482(6) 0.039(2) Uani 0.384(13) 1 d D . P B 2
H35C H 0.270457 0.404319 0.620767 0.047 Uiso 0.384(13) 1 calc R U P B 2
H35D H 0.334196 0.345379 0.603836 0.047 Uiso 0.384(13) 1 calc R U P B 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 Cl1 2.2533(6) . ?
Fe1 N1 2.1428(16) . ?
Fe1 N2 2.1927(18) . ?
Fe1 N3 2.1818(17) . ?
Fe1 N4 2.1418(17) . ?
Fe Cl3 2.1884(8) . ?
Fe Cl2 2.1891(7) . ?
Fe Cl4 2.1825(9) . ?
Fe Cl5 2.1907(8) . ?
N1 C34 1.288(3) . ?
N1 C1 1.440(2) . ?
N2 C11 1.355(3) . ?
N2 C18 1.333(3) . ?
N3 C23 1.364(3) . ?
N3 C27 1.329(3) . ?
N4 C28 1.285(3) . ?
N4 C44 1.443(3) . ?
C23 C24 1.404(3) . ?
C23 C28 1.501(3) . ?
C34 C11 1.503(3) . ?
C34 C10 1.503(3) . ?
C1 C20 1.402(3) . ?
C1 C2 1.403(3) . ?
C11 C9 1.407(3) . ?
C24 C25 1.398(3) . ?
C24 C33 1.518(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.383(3) . ?
C28 C29 1.509(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.542(3) . ?
C20 C21 1.513(3) . ?
C20 C8 1.389(3) . ?
C2 C3 1.395(3) . ?
C2 C4 1.515(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.383(3) . ?
C17 H17 0.9500 . ?
C17 C12 1.363(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C13 1.545(3) . ?
C3 H3 0.9500 . ?
C3 C6 1.384(4) . ?
C44 C36 1.392(4) . ?
C44 C43 1.403(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.512(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.518(3) . ?
C12 H12 0.9500 . ?
C12 C9 1.405(3) . ?
C9 C16 1.515(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.374(3) . ?
C36 C37 1.404(4) . ?
C36 C35 1.499(6) . ?
C36 C35A 1.561(7) . ?
C6 C8 1.386(4) . ?
C6 C7 1.513(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.512(3) . ?
C26 H26 0.9500 . ?
C8 H8 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.537(4) . ?
C43 C38 1.400(4) . ?
C43 C41 1.494(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.520(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.363(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.547(5) . ?
C37 H37 0.9500 . ?
C37 C39 1.384(5) . ?
C39 C40 1.514(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.511(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.505(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C41 C42 1.480(5) . ?
C41 C42A 1.546(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C19 1.511(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C19A C35A 1.517(8) . ?
C35A H35C 0.9900 . ?
C35A H35D 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
N1 Fe1 Cl1 116.07(5) . . ?
N1 Fe1 N2 72.97(6) . . ?
N1 Fe1 N3 95.16(6) . . ?
N2 Fe1 Cl1 101.99(5) . . ?
N3 Fe1 Cl1 103.82(5) . . ?
N3 Fe1 N2 154.19(7) . . ?
N4 Fe1 Cl1 119.07(5) . . ?
N4 Fe1 N1 124.85(7) . . ?
N4 Fe1 N2 94.88(7) . . ?
N4 Fe1 N3 72.80(7) . . ?
Cl3 Fe Cl2 110.22(4) . . ?
Cl3 Fe Cl5 109.25(4) . . ?
Cl2 Fe Cl5 109.02(3) . . ?
Cl4 Fe Cl3 107.67(3) . . ?
Cl4 Fe Cl2 111.25(4) . . ?
Cl4 Fe Cl5 109.39(4) . . ?
C34 N1 Fe1 120.28(13) . . ?
C34 N1 C1 120.67(17) . . ?
C1 N1 Fe1 118.75(13) . . ?
C11 N2 Fe1 117.99(12) . . ?
C18 N2 Fe1 122.03(15) . . ?
C18 N2 C11 119.93(19) . . ?
C23 N3 Fe1 117.87(14) . . ?
C27 N3 Fe1 122.36(14) . . ?
C27 N3 C23 119.69(18) . . ?
C28 N4 Fe1 120.83(15) . . ?
C28 N4 C44 120.40(18) . . ?
C44 N4 Fe1 118.69(13) . . ?
N3 C23 C24 121.2(2) . . ?
N3 C23 C28 112.30(17) . . ?
C24 C23 C28 126.48(19) . . ?
N1 C34 C11 115.36(18) . . ?
N1 C34 C10 122.91(18) . . ?
C11 C34 C10 121.73(19) . . ?
C20 C1 N1 119.47(18) . . ?
C20 C1 C2 122.45(19) . . ?
C2 C1 N1 117.58(18) . . ?
N2 C11 C34 112.34(17) . . ?
N2 C11 C9 121.73(18) . . ?
C9 C11 C34 125.91(19) . . ?
C23 C24 C33 127.5(2) . . ?
C25 C24 C23 116.8(2) . . ?
C25 C24 C33 115.6(2) . . ?
N2 C18 H18 119.0 . . ?
N2 C18 C17 122.0(2) . . ?
C17 C18 H18 119.0 . . ?
N4 C28 C23 115.12(18) . . ?
N4 C28 C29 121.2(2) . . ?
C23 C28 C29 123.61(18) . . ?
C28 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
C28 C29 C30 114.04(19) . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C1 C20 C21 119.73(18) . . ?
C8 C20 C1 117.4(2) . . ?
C8 C20 C21 122.8(2) . . ?
C1 C2 C4 120.99(19) . . ?
C3 C2 C1 117.1(2) . . ?
C3 C2 C4 121.9(2) . . ?
N3 C27 H27 118.6 . . ?
N3 C27 C26 122.8(2) . . ?
C26 C27 H27 118.6 . . ?
C18 C17 H17 120.7 . . ?
C12 C17 C18 118.6(2) . . ?
C12 C17 H17 120.7 . . ?
C34 C10 H10A 108.7 . . ?
C34 C10 H10B 108.7 . . ?
C34 C10 C13 114.2(2) . . ?
H10A C10 H10B 107.6 . . ?
C13 C10 H10A 108.7 . . ?
C13 C10 H10B 108.7 . . ?
C2 C3 H3 118.9 . . ?
C6 C3 C2 122.1(2) . . ?
C6 C3 H3 118.9 . . ?
C36 C44 N4 119.6(2) . . ?
C36 C44 C43 122.5(2) . . ?
C43 C44 N4 117.7(2) . . ?
C29 C30 H30A 107.9 . . ?
C29 C30 H30B 107.9 . . ?
H30A C30 H30B 107.2 . . ?
C31 C30 C29 117.79(19) . . ?
C31 C30 H30A 107.9 . . ?
C31 C30 H30B 107.9 . . ?
C20 C21 H21A 108.3 . . ?
C20 C21 H21B 108.3 . . ?
C20 C21 C22 115.9(2) . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C17 C12 H12 119.2 . . ?
C17 C12 C9 121.6(2) . . ?
C9 C12 H12 119.2 . . ?
C11 C9 C16 127.2(2) . . ?
C12 C9 C11 116.2(2) . . ?
C12 C9 C16 116.5(2) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.6(2) . . ?
C26 C25 H25 119.2 . . ?
C44 C36 C37 117.3(3) . . ?
C44 C36 C35 114.3(3) . . ?
C44 C36 C35A 130.9(4) . . ?
C37 C36 C35 128.1(3) . . ?
C37 C36 C35A 110.8(4) . . ?
C3 C6 C8 118.8(2) . . ?
C3 C6 C7 120.9(3) . . ?
C8 C6 C7 120.2(3) . . ?
C2 C4 H4A 108.2 . . ?
C2 C4 H4B 108.2 . . ?
H4A C4 H4B 107.3 . . ?
C5 C4 C2 116.5(2) . . ?
C5 C4 H4A 108.2 . . ?
C5 C4 H4B 108.2 . . ?
C27 C26 H26 121.1 . . ?
C25 C26 C27 117.7(2) . . ?
C25 C26 H26 121.1 . . ?
C20 C8 H8 119.0 . . ?
C6 C8 C20 122.1(2) . . ?
C6 C8 H8 119.0 . . ?
C24 C33 H33A 109.1 . . ?
C24 C33 H33B 109.1 . . ?
C24 C33 C32 112.6(2) . . ?
H33A C33 H33B 107.8 . . ?
C32 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
C44 C43 C41 120.2(2) . . ?
C38 C43 C44 116.7(3) . . ?
C38 C43 C41 123.1(3) . . ?
C30 C31 H31A 108.4 . . ?
C30 C31 H31B 108.4 . . ?
C30 C31 C32 115.4(2) . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C43 C38 H38 118.6 . . ?
C39 C38 C43 122.9(3) . . ?
C39 C38 H38 118.6 . . ?
C33 C32 H32A 108.2 . . ?
C33 C32 H32B 108.2 . . ?
C31 C32 C33 116.3(2) . . ?
C31 C32 H32A 108.2 . . ?
C31 C32 H32B 108.2 . . ?
H32A C32 H32B 107.4 . . ?
C9 C16 H16A 108.8 . . ?
C9 C16 H16B 108.8 . . ?
C9 C16 C15 114.0(2) . . ?
H16A C16 H16B 107.7 . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
C36 C37 H37 119.1 . . ?
C39 C37 C36 121.8(3) . . ?
C39 C37 H37 119.1 . . ?
C38 C39 C37 118.8(3) . . ?
C38 C39 C40 120.5(3) . . ?
C37 C39 C40 120.7(4) . . ?
C10 C13 H13A 108.4 . . ?
C10 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 C10 115.6(2) . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 C13 115.2(3) . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C43 C41 H41A 109.5 . . ?
C43 C41 H41B 109.5 . . ?
C43 C41 H41C 105.4 . . ?
C43 C41 H41D 105.4 . . ?
C43 C41 C42A 127.8(4) . . ?
H41A C41 H41B 108.1 . . ?
H41C C41 H41D 106.0 . . ?
C42 C41 C43 110.8(4) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42A C41 H41C 105.4 . . ?
C42A C41 H41D 105.4 . . ?
C16 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
C14 C15 C16 116.2(2) . . ?
C14 C15 H15A 108.2 . . ?
C14 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 C19 110.8(5) . . ?
H35A C35 H35B 108.1 . . ?
C19 C35 H35A 109.5 . . ?
C19 C35 H35B 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C19 H19A 109.5 . . ?
C35 C19 H19B 109.5 . . ?
C35 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42A H42D 109.5 . . ?
C41 C42A H42E 109.5 . . ?
C41 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C35A C19A H19D 109.5 . . ?
C35A C19A H19E 109.5 . . ?
C35A C19A H19F 109.5 . . ?
C36 C35A H35C 108.2 . . ?
C36 C35A H35D 108.2 . . ?
C19A C35A C36 116.2(7) . . ?
C19A C35A H35C 108.2 . . ?
C19A C35A H35D 108.2 . . ?
H35C C35A H35D 107.4 . . ?

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 N1 C34 C11 12.3(2) . . . . ?
Fe1 N1 C34 C10 -167.56(15) . . . . ?
Fe1 N1 C1 C20 84.1(2) . . . . ?
Fe1 N1 C1 C2 -88.0(2) . . . . ?
Fe1 N2 C11 C34 1.9(2) . . . . ?
Fe1 N2 C11 C9 -176.86(16) . . . . ?
Fe1 N2 C18 C17 178.12(16) . . . . ?
Fe1 N3 C23 C24 173.84(16) . . . . ?
Fe1 N3 C23 C28 -7.7(2) . . . . ?
Fe1 N3 C27 C26 -176.80(17) . . . . ?
Fe1 N4 C28 C23 8.0(3) . . . . ?
Fe1 N4 C28 C29 -173.40(15) . . . . ?
Fe1 N4 C44 C36 90.3(2) . . . . ?
Fe1 N4 C44 C43 -83.5(2) . . . . ?
N1 C34 C11 N2 -8.9(2) . . . . ?
N1 C34 C11 C9 169.8(2) . . . . ?
N1 C34 C10 C13 -95.5(3) . . . . ?
N1 C1 C20 C21 8.3(3) . . . . ?
N1 C1 C20 C8 -170.54(19) . . . . ?
N1 C1 C2 C3 170.95(19) . . . . ?
N1 C1 C2 C4 -6.3(3) . . . . ?
N2 C11 C9 C12 -0.8(3) . . . . ?
N2 C11 C9 C16 175.5(2) . . . . ?
N2 C18 C17 C12 -1.8(3) . . . . ?
N3 C23 C24 C25 3.6(3) . . . . ?
N3 C23 C24 C33 -178.9(2) . . . . ?
N3 C23 C28 N4 0.1(3) . . . . ?
N3 C23 C28 C29 -178.51(19) . . . . ?
N3 C27 C26 C25 2.4(4) . . . . ?
N4 C28 C29 C30 -104.1(2) . . . . ?
N4 C44 C36 C37 -171.9(2) . . . . ?
N4 C44 C36 C35 2.0(4) . . . . ?
N4 C44 C36 C35A 20.4(5) . . . . ?
N4 C44 C43 C38 171.8(2) . . . . ?
N4 C44 C43 C41 -7.5(3) . . . . ?
C23 N3 C27 C26 0.0(3) . . . . ?
C23 C24 C25 C26 -1.2(3) . . . . ?
C23 C24 C33 C32 -78.7(3) . . . . ?
C23 C28 C29 C30 74.4(3) . . . . ?
C34 N1 C1 C20 -89.7(2) . . . . ?
C34 N1 C1 C2 98.2(2) . . . . ?
C34 C11 C9 C12 -179.4(2) . . . . ?
C34 C11 C9 C16 -3.1(4) . . . . ?
C34 C10 C13 C14 -40.3(3) . . . . ?
C1 N1 C34 C11 -174.09(17) . . . . ?
C1 N1 C34 C10 6.1(3) . . . . ?
C1 C20 C21 C22 -174.8(2) . . . . ?
C1 C20 C8 C6 0.2(3) . . . . ?
C1 C2 C3 C6 -0.8(3) . . . . ?
C1 C2 C4 C5 -166.7(2) . . . . ?
C11 N2 C18 C17 0.5(3) . . . . ?
C11 C34 C10 C13 84.7(3) . . . . ?
C11 C9 C16 C15 -71.4(3) . . . . ?
C24 C23 C28 N4 178.4(2) . . . . ?
C24 C23 C28 C29 -0.2(3) . . . . ?
C24 C25 C26 C27 -1.7(4) . . . . ?
C24 C33 C32 C31 46.7(3) . . . . ?
C18 N2 C11 C34 179.54(18) . . . . ?
C18 N2 C11 C9 0.8(3) . . . . ?
C18 C17 C12 C9 1.7(3) . . . . ?
C28 N4 C44 C36 -86.3(3) . . . . ?
C28 N4 C44 C43 99.8(3) . . . . ?
C28 C23 C24 C25 -174.6(2) . . . . ?
C28 C23 C24 C33 2.9(4) . . . . ?
C28 C29 C30 C31 -48.3(3) . . . . ?
C29 C30 C31 C32 -62.2(3) . . . . ?
C20 C1 C2 C3 -0.9(3) . . . . ?
C20 C1 C2 C4 -178.2(2) . . . . ?
C2 C1 C20 C21 180.0(2) . . . . ?
C2 C1 C20 C8 1.2(3) . . . . ?
C2 C3 C6 C8 2.1(4) . . . . ?
C2 C3 C6 C7 -177.0(2) . . . . ?
C27 N3 C23 C24 -3.1(3) . . . . ?
C27 N3 C23 C28 175.36(18) . . . . ?
C17 C12 C9 C11 -0.5(3) . . . . ?
C17 C12 C9 C16 -177.2(2) . . . . ?
C10 C34 C11 N2 170.91(18) . . . . ?
C10 C34 C11 C9 -10.4(3) . . . . ?
C10 C13 C14 C15 -69.4(3) . . . . ?
C3 C2 C4 C5 16.1(4) . . . . ?
C3 C6 C8 C20 -1.8(3) . . . . ?
C44 N4 C28 C23 -175.4(2) . . . . ?
C44 N4 C28 C29 3.2(3) . . . . ?
C44 C36 C37 C39 0.2(4) . . . . ?
C44 C36 C35 C19 -164.7(5) . . . . ?
C44 C36 C35A C19A -100.8(10) . . . . ?
C44 C43 C38 C39 0.4(4) . . . . ?
C44 C43 C41 C42 -177.8(4) . . . . ?
C44 C43 C41 C42A 138.3(6) . . . . ?
C30 C31 C32 C33 62.1(3) . . . . ?
C21 C20 C8 C6 -178.5(2) . . . . ?
C12 C9 C16 C15 105.0(3) . . . . ?
C9 C16 C15 C14 56.7(3) . . . . ?
C25 C24 C33 C32 98.8(2) . . . . ?
C36 C44 C43 C38 -1.9(3) . . . . ?
C36 C44 C43 C41 178.9(2) . . . . ?
C36 C37 C39 C38 -1.5(4) . . . . ?
C36 C37 C39 C40 178.0(2) . . . . ?
C4 C2 C3 C6 176.5(2) . . . . ?
C8 C20 C21 C22 4.0(3) . . . . ?
C33 C24 C25 C26 -179.0(2) . . . . ?
C43 C44 C36 C37 1.6(3) . . . . ?
C43 C44 C36 C35 175.6(3) . . . . ?
C43 C44 C36 C35A -166.0(5) . . . . ?
C43 C38 C39 C37 1.2(4) . . . . ?
C43 C38 C39 C40 -178.3(2) . . . . ?
C38 C43 C41 C42 3.0(5) . . . . ?
C38 C43 C41 C42A -40.8(7) . . . . ?
C37 C36 C35 C19 8.5(8) . . . . ?
C37 C36 C35A C19A 90.9(11) . . . . ?
C13 C14 C15 C16 54.3(3) . . . . ?
C7 C6 C8 C20 177.3(2) . . . . ?
C41 C43 C38 C39 179.6(3) . . . . ?
C35 C36 C37 C39 -172.8(4) . . . . ?
C35A C36 C37 C39 170.2(4) . . . . ?

_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 2.278
_oxdiff_exptl_absorpt_empirical_full_min 0.708
